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 1sed_1_B DATA FIRST_RESID 4 DATA SEQUENCE MDHRIERLEY YIQLLVKTVD MDRYPFYALL IDKGLSKEEG EAVMRICDEL DATA SEQUENCE SEELATQKAQ GFVTFDKLLA LFAGQLNEKL DVHETIFALY EQGLYQELME DATA SEQUENCE VFIDIMKHFD 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.276 176.300 -0.039 0.000 1.140 4 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 4 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 5 D N -0.079 120.259 120.400 -0.103 0.000 2.144 5 D HA -0.185 4.455 4.640 -0.001 0.000 0.199 5 D C 1.703 177.899 176.300 -0.173 0.000 0.984 5 D CA 1.964 55.862 54.000 -0.170 0.000 0.834 5 D CB 0.054 40.692 40.800 -0.270 0.000 0.955 5 D HN 0.548 nan 8.370 nan 0.000 0.465 6 H N -0.088 118.964 119.070 -0.030 0.000 2.423 6 H HA 0.087 4.643 4.556 -0.001 0.000 0.297 6 H C 2.277 177.577 175.328 -0.048 0.000 1.075 6 H CA 0.969 56.993 56.048 -0.040 0.000 1.342 6 H CB 0.016 29.758 29.762 -0.033 0.000 1.395 6 H HN 0.227 nan 8.280 nan 0.000 0.530 7 R N 0.106 120.650 120.500 0.073 0.000 2.075 7 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 7 R C 2.497 178.792 176.300 -0.008 0.000 1.126 7 R CA 0.949 57.066 56.100 0.028 0.000 0.963 7 R CB -0.062 30.255 30.300 0.028 0.000 0.858 7 R HN 0.239 nan 8.270 nan 0.000 0.435 8 I N 0.816 121.377 120.570 -0.015 0.000 2.252 8 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 8 I C 1.990 178.085 176.117 -0.036 0.000 1.102 8 I CA 1.337 62.622 61.300 -0.026 0.000 1.385 8 I CB -0.289 37.693 38.000 -0.031 0.000 1.064 8 I HN 0.219 nan 8.210 nan 0.000 0.414 9 E N 0.595 120.773 120.200 -0.037 0.000 2.077 9 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 9 E C 2.269 178.828 176.600 -0.069 0.000 0.989 9 E CA 1.078 57.456 56.400 -0.036 0.000 0.800 9 E CB -0.136 29.555 29.700 -0.016 0.000 0.746 9 E HN 0.352 nan 8.360 nan 0.000 0.452 10 R N 0.784 121.211 120.500 -0.121 0.000 2.092 10 R HA -0.083 4.256 4.340 -0.001 0.000 0.231 10 R C 2.330 178.347 176.300 -0.472 0.000 1.119 10 R CA 0.784 56.692 56.100 -0.319 0.000 0.970 10 R CB -0.083 30.026 30.300 -0.318 0.000 0.864 10 R HN 0.126 nan 8.270 nan 0.000 0.440 11 L N 0.242 121.341 121.223 -0.207 0.000 2.083 11 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 11 L C 2.147 179.005 176.870 -0.020 0.000 1.083 11 L CA 1.495 56.294 54.840 -0.068 0.000 0.752 11 L CB -0.354 41.705 42.059 -0.000 0.000 0.899 11 L HN 0.308 nan 8.230 nan 0.000 0.433 12 E N -0.859 119.329 120.200 -0.020 0.000 2.106 12 E HA -0.260 4.089 4.350 -0.001 0.000 0.192 12 E C 1.991 178.635 176.600 0.072 0.000 0.984 12 E CA 1.257 57.670 56.400 0.022 0.000 0.806 12 E CB -0.147 29.563 29.700 0.016 0.000 0.750 12 E HN 0.407 nan 8.360 nan 0.000 0.458 13 Y N 0.317 120.557 120.300 -0.099 0.000 2.200 13 Y HA -0.249 4.301 4.550 -0.001 0.000 0.290 13 Y C 1.753 177.712 175.900 0.098 0.000 1.137 13 Y CA 1.299 59.370 58.100 -0.049 0.000 1.163 13 Y CB -0.333 38.045 38.460 -0.137 0.000 0.988 13 Y HN 0.045 nan 8.280 nan 0.000 0.518 14 Y N -0.363 119.873 120.300 -0.106 0.000 2.242 14 Y HA -0.201 4.349 4.550 -0.000 0.000 0.291 14 Y C 2.543 178.356 175.900 -0.146 0.000 1.137 14 Y CA 0.421 58.400 58.100 -0.202 0.000 1.181 14 Y CB -0.914 37.497 38.460 -0.082 0.000 0.989 14 Y HN 0.135 nan 8.280 nan 0.000 0.527 15 I N 0.212 120.831 120.570 0.081 0.000 2.226 15 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 15 I C 2.112 178.229 176.117 0.001 0.000 1.100 15 I CA 1.315 62.633 61.300 0.029 0.000 1.374 15 I CB -1.305 36.709 38.000 0.022 0.000 1.057 15 I HN 0.326 nan 8.210 nan 0.000 0.413 16 Q N 0.204 120.004 119.800 0.000 0.000 2.135 16 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 16 Q C 2.408 178.382 176.000 -0.043 0.000 0.981 16 Q CA 1.266 57.069 55.803 -0.000 0.000 0.856 16 Q CB -0.117 28.651 28.738 0.051 0.000 0.902 16 Q HN 0.488 nan 8.270 nan 0.000 0.425 17 L N 0.126 121.273 121.223 -0.126 0.000 2.044 17 L HA -0.167 4.173 4.340 -0.001 0.000 0.205 17 L C 2.337 179.162 176.870 -0.076 0.000 1.075 17 L CA 0.857 55.613 54.840 -0.141 0.000 0.747 17 L CB -0.406 41.499 42.059 -0.257 0.000 0.903 17 L HN 0.252 nan 8.230 nan 0.000 0.435 18 L N -0.831 120.354 121.223 -0.062 0.000 2.046 18 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 18 L C 2.601 179.461 176.870 -0.015 0.000 1.077 18 L CA 0.811 55.627 54.840 -0.040 0.000 0.747 18 L CB -0.511 41.528 42.059 -0.034 0.000 0.896 18 L HN 0.101 nan 8.230 nan 0.000 0.432 19 V N -0.036 119.874 119.914 -0.007 0.000 2.594 19 V HA -0.227 3.892 4.120 -0.001 0.000 0.253 19 V C 2.429 178.536 176.094 0.022 0.000 1.069 19 V CA 1.548 63.856 62.300 0.013 0.000 1.082 19 V CB -0.369 31.462 31.823 0.015 0.000 0.680 19 V HN 0.372 nan 8.190 nan 0.000 0.469 20 K N 0.467 120.873 120.400 0.010 0.000 2.365 20 K HA -0.028 4.292 4.320 -0.001 0.000 0.199 20 K C 1.910 178.521 176.600 0.017 0.000 1.045 20 K CA 1.482 57.779 56.287 0.016 0.000 0.962 20 K CB -0.719 31.785 32.500 0.007 0.000 0.759 20 K HN 0.769 nan 8.250 nan 0.000 0.469 21 T N -2.328 112.232 114.554 0.011 0.000 3.107 21 T HA 0.132 4.481 4.350 -0.001 0.000 0.249 21 T C 0.771 175.493 174.700 0.037 0.000 1.096 21 T CA -0.349 61.759 62.100 0.014 0.000 1.012 21 T CB -0.059 68.808 68.868 -0.003 0.000 0.977 21 T HN -0.256 nan 8.240 nan 0.000 0.527 22 V N 3.069 123.015 119.914 0.054 0.000 2.637 22 V HA 0.156 4.276 4.120 -0.001 0.000 0.296 22 V C 0.598 176.757 176.094 0.108 0.000 1.046 22 V CA -0.650 61.708 62.300 0.097 0.000 1.066 22 V CB 0.775 32.669 31.823 0.119 0.000 0.968 22 V HN 0.458 nan 8.190 nan 0.000 0.483 23 D N 5.191 125.678 120.400 0.144 0.000 2.342 23 D HA 0.033 4.672 4.640 -0.001 0.000 0.260 23 D C 0.925 177.272 176.300 0.079 0.000 1.278 23 D CA -0.194 53.863 54.000 0.096 0.000 0.910 23 D CB 0.888 41.742 40.800 0.090 0.000 1.079 23 D HN 0.342 nan 8.370 nan 0.000 0.496 24 M N 2.286 121.919 119.600 0.055 0.000 2.632 24 M HA -0.077 4.403 4.480 -0.001 0.000 0.256 24 M C 0.630 176.935 176.300 0.008 0.000 1.080 24 M CA 0.654 55.983 55.300 0.049 0.000 1.084 24 M CB -0.243 32.388 32.600 0.052 0.000 1.439 24 M HN 0.306 nan 8.290 nan 0.000 0.509 25 D N -0.326 120.057 120.400 -0.030 0.000 2.348 25 D HA 0.051 4.691 4.640 -0.001 0.000 0.211 25 D C 2.002 178.207 176.300 -0.157 0.000 0.998 25 D CA 0.532 54.491 54.000 -0.068 0.000 0.873 25 D CB 0.359 41.123 40.800 -0.060 0.000 0.925 25 D HN 0.378 nan 8.370 nan 0.000 0.524 26 R N -0.932 119.426 120.500 -0.237 0.000 2.276 26 R HA 0.121 4.460 4.340 -0.001 0.000 0.195 26 R C 0.226 176.036 176.300 -0.816 0.000 0.908 26 R CA 0.263 56.016 56.100 -0.579 0.000 1.083 26 R CB 0.724 30.561 30.300 -0.771 0.000 1.182 26 R HN 0.097 nan 8.270 nan 0.000 0.608 27 Y N 0.796 121.085 120.300 -0.019 0.000 2.577 27 Y HA 0.271 4.821 4.550 -0.001 0.000 0.307 27 Y C -1.904 174.011 175.900 0.025 0.000 0.940 27 Y CA -2.124 55.952 58.100 -0.040 0.000 1.132 27 Y CB 0.849 39.308 38.460 -0.001 0.000 1.184 27 Y HN 0.016 nan 8.280 nan 0.000 0.611 28 P HA -0.219 nan 4.420 nan 0.000 0.220 28 P C 1.646 179.075 177.300 0.216 0.000 1.148 28 P CA 1.319 64.514 63.100 0.158 0.000 0.803 28 P CB 0.241 32.024 31.700 0.139 0.000 0.782 29 F N 0.219 120.223 119.950 0.090 0.000 2.128 29 F HA -0.159 4.368 4.527 -0.001 0.000 0.295 29 F C 2.266 178.223 175.800 0.261 0.000 1.100 29 F CA 1.250 59.334 58.000 0.140 0.000 1.260 29 F CB -0.980 38.077 39.000 0.095 0.000 1.009 29 F HN -0.257 nan 8.300 nan 0.000 0.476 30 Y N 0.557 120.847 120.300 -0.016 0.000 2.224 30 Y HA -0.049 4.500 4.550 -0.001 0.000 0.289 30 Y C 2.674 178.504 175.900 -0.116 0.000 1.146 30 Y CA 0.550 58.568 58.100 -0.137 0.000 1.182 30 Y CB -1.683 36.786 38.460 0.015 0.000 0.983 30 Y HN 0.177 nan 8.280 nan 0.000 0.524 31 A N -0.238 122.672 122.820 0.149 0.000 1.933 31 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 31 A C 2.316 179.918 177.584 0.031 0.000 1.175 31 A CA 1.457 53.547 52.037 0.088 0.000 0.628 31 A CB -1.052 18.014 19.000 0.110 0.000 0.814 31 A HN 0.376 nan 8.150 nan 0.000 0.444 32 L N -0.088 121.142 121.223 0.013 0.000 2.017 32 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 32 L C 2.340 179.166 176.870 -0.074 0.000 1.073 32 L CA 1.662 56.500 54.840 -0.003 0.000 0.745 32 L CB -0.442 41.648 42.059 0.051 0.000 0.894 32 L HN 0.422 nan 8.230 nan 0.000 0.432 33 L N -1.051 120.049 121.223 -0.205 0.000 2.012 33 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 33 L C 2.508 179.323 176.870 -0.092 0.000 1.073 33 L CA 1.725 56.452 54.840 -0.189 0.000 0.748 33 L CB -0.602 41.286 42.059 -0.286 0.000 0.891 33 L HN 0.295 nan 8.230 nan 0.000 0.431 34 I N -0.189 120.338 120.570 -0.071 0.000 2.202 34 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 34 I C 2.223 178.330 176.117 -0.015 0.000 1.091 34 I CA 1.554 62.830 61.300 -0.039 0.000 1.368 34 I CB -0.364 37.620 38.000 -0.027 0.000 1.058 34 I HN 0.257 nan 8.210 nan 0.000 0.410 35 D N 1.042 121.440 120.400 -0.003 0.000 2.149 35 D HA -0.190 4.450 4.640 -0.001 0.000 0.198 35 D C 1.884 178.192 176.300 0.013 0.000 0.990 35 D CA 1.259 55.268 54.000 0.014 0.000 0.839 35 D CB 0.168 40.984 40.800 0.027 0.000 0.948 35 D HN -0.004 nan 8.370 nan 0.000 0.460 36 K N -0.587 119.817 120.400 0.006 0.000 2.444 36 K HA 0.200 4.520 4.320 -0.001 0.000 0.193 36 K C 1.223 177.824 176.600 0.001 0.000 1.024 36 K CA 0.707 56.999 56.287 0.009 0.000 1.077 36 K CB 0.257 32.766 32.500 0.014 0.000 0.833 36 K HN 0.253 nan 8.250 nan 0.000 0.517 37 G N 1.731 110.528 108.800 -0.006 0.000 2.176 37 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.252 37 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.252 37 G C -0.220 174.672 174.900 -0.013 0.000 1.024 37 G CA -0.164 44.931 45.100 -0.008 0.000 0.755 37 G HN 0.147 nan 8.290 nan 0.000 0.507 38 L N 1.435 122.646 121.223 -0.021 0.000 2.439 38 L HA 0.552 4.892 4.340 -0.001 0.000 0.269 38 L C 1.460 178.317 176.870 -0.023 0.000 1.179 38 L CA 0.698 55.527 54.840 -0.018 0.000 0.828 38 L CB 1.234 43.283 42.059 -0.018 0.000 1.106 38 L HN 0.544 nan 8.230 nan 0.000 0.467 39 S N 2.131 117.822 115.700 -0.015 0.000 2.655 39 S HA 0.223 4.693 4.470 -0.001 0.000 0.265 39 S C 1.098 175.688 174.600 -0.016 0.000 1.240 39 S CA -0.307 57.883 58.200 -0.017 0.000 0.986 39 S CB 0.637 63.831 63.200 -0.011 0.000 0.985 39 S HN 0.655 nan 8.310 nan 0.000 0.562 40 K N 0.408 120.797 120.400 -0.018 0.000 2.063 40 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 40 K C 1.723 178.325 176.600 0.003 0.000 1.048 40 K CA 1.871 58.148 56.287 -0.015 0.000 0.928 40 K CB -0.384 32.105 32.500 -0.018 0.000 0.713 40 K HN 0.670 nan 8.250 nan 0.000 0.442 41 E N 0.876 121.079 120.200 0.004 0.000 2.077 41 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 41 E C 1.815 178.427 176.600 0.020 0.000 0.989 41 E CA 1.533 57.940 56.400 0.012 0.000 0.800 41 E CB -0.001 29.703 29.700 0.006 0.000 0.746 41 E HN 0.420 nan 8.360 nan 0.000 0.452 42 E N -0.307 119.902 120.200 0.015 0.000 2.072 42 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 42 E C 2.196 178.826 176.600 0.049 0.000 0.985 42 E CA 0.936 57.350 56.400 0.022 0.000 0.801 42 E CB -0.294 29.413 29.700 0.011 0.000 0.750 42 E HN 0.366 nan 8.360 nan 0.000 0.452 43 G N 1.378 110.206 108.800 0.046 0.000 2.446 43 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 43 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 43 G C 1.298 176.284 174.900 0.144 0.000 1.168 43 G CA 0.791 45.944 45.100 0.088 0.000 0.771 43 G HN 0.216 nan 8.290 nan 0.000 0.551 44 E N 0.545 120.802 120.200 0.095 0.000 2.110 44 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 44 E C 2.898 179.556 176.600 0.097 0.000 0.988 44 E CA 0.684 57.145 56.400 0.102 0.000 0.804 44 E CB -0.178 29.560 29.700 0.064 0.000 0.745 44 E HN 0.420 nan 8.360 nan 0.000 0.458 45 A N 0.962 123.825 122.820 0.071 0.000 1.933 45 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 45 A C 2.478 180.099 177.584 0.061 0.000 1.175 45 A CA 1.020 53.088 52.037 0.051 0.000 0.628 45 A CB -0.544 18.473 19.000 0.027 0.000 0.814 45 A HN 0.109 nan 8.150 nan 0.000 0.444 46 V N 0.094 120.070 119.914 0.104 0.000 2.295 46 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 46 V C 2.691 178.852 176.094 0.111 0.000 1.049 46 V CA 2.031 64.409 62.300 0.129 0.000 1.024 46 V CB -0.658 31.329 31.823 0.274 0.000 0.648 46 V HN 0.517 nan 8.190 nan 0.000 0.447 47 M N -0.686 119.012 119.600 0.165 0.000 2.159 47 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 47 M C 2.305 178.635 176.300 0.050 0.000 1.063 47 M CA 1.607 56.995 55.300 0.146 0.000 1.110 47 M CB -1.289 31.471 32.600 0.266 0.000 1.374 47 M HN 0.266 nan 8.290 nan 0.000 0.411 48 R N 0.406 120.943 120.500 0.062 0.000 2.096 48 R HA -0.001 4.339 4.340 -0.001 0.000 0.235 48 R C 2.186 178.484 176.300 -0.003 0.000 1.127 48 R CA 1.172 57.293 56.100 0.036 0.000 0.968 48 R CB -1.019 29.305 30.300 0.039 0.000 0.861 48 R HN 0.435 nan 8.270 nan 0.000 0.440 49 I N 0.002 120.570 120.570 -0.003 0.000 2.226 49 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 49 I C 2.357 178.455 176.117 -0.031 0.000 1.100 49 I CA 1.092 62.399 61.300 0.012 0.000 1.374 49 I CB -0.303 37.718 38.000 0.036 0.000 1.057 49 I HN 0.098 nan 8.210 nan 0.000 0.413 50 C N 0.517 119.709 119.300 -0.180 0.000 2.429 50 C HA -0.159 4.301 4.460 -0.001 0.000 0.277 50 C C 2.441 177.117 174.990 -0.524 0.000 1.262 50 C CA 0.576 59.248 59.018 -0.576 0.000 1.733 50 C CB -1.042 25.838 27.740 -1.433 0.000 2.010 50 C HN 0.525 nan 8.230 nan 0.000 0.483 51 D N 0.871 121.111 120.400 -0.267 0.000 2.087 51 D HA -0.116 4.523 4.640 -0.001 0.000 0.192 51 D C 2.122 178.407 176.300 -0.025 0.000 0.993 51 D CA 1.298 55.300 54.000 0.003 0.000 0.828 51 D CB -0.523 40.321 40.800 0.075 0.000 0.968 51 D HN 0.476 nan 8.370 nan 0.000 0.448 52 E N 0.496 120.678 120.200 -0.030 0.000 2.077 52 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 52 E C 2.524 179.105 176.600 -0.032 0.000 0.989 52 E CA 0.298 56.687 56.400 -0.018 0.000 0.800 52 E CB -0.418 29.280 29.700 -0.003 0.000 0.746 52 E HN 0.371 nan 8.360 nan 0.000 0.452 53 L N 0.553 121.749 121.223 -0.044 0.000 2.156 53 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 53 L C 2.421 179.213 176.870 -0.130 0.000 1.095 53 L CA 0.634 55.445 54.840 -0.049 0.000 0.770 53 L CB -0.212 41.862 42.059 0.025 0.000 0.914 53 L HN 0.007 nan 8.230 nan 0.000 0.439 54 S N -0.196 115.416 115.700 -0.145 0.000 2.368 54 S HA -0.179 4.290 4.470 -0.001 0.000 0.224 54 S C 1.841 176.381 174.600 -0.099 0.000 1.029 54 S CA 1.253 59.372 58.200 -0.135 0.000 0.988 54 S CB -0.077 63.113 63.200 -0.015 0.000 0.838 54 S HN 0.436 nan 8.310 nan 0.000 0.462 55 E N 0.570 120.736 120.200 -0.056 0.000 2.072 55 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 55 E C 2.126 178.694 176.600 -0.053 0.000 0.985 55 E CA 1.067 57.444 56.400 -0.039 0.000 0.801 55 E CB -0.073 29.618 29.700 -0.014 0.000 0.750 55 E HN 0.321 nan 8.360 nan 0.000 0.452 56 E N 0.933 121.096 120.200 -0.061 0.000 2.072 56 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 56 E C 1.889 178.427 176.600 -0.103 0.000 0.985 56 E CA 0.608 56.970 56.400 -0.062 0.000 0.801 56 E CB -0.184 29.486 29.700 -0.051 0.000 0.750 56 E HN 0.169 nan 8.360 nan 0.000 0.452 57 L N 0.369 121.490 121.223 -0.170 0.000 2.017 57 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 57 L C 2.230 178.950 176.870 -0.250 0.000 1.073 57 L CA 2.431 57.083 54.840 -0.314 0.000 0.745 57 L CB -1.132 40.671 42.059 -0.426 0.000 0.894 57 L HN 0.165 nan 8.230 nan 0.000 0.432 58 A N -1.521 121.203 122.820 -0.161 0.000 1.908 58 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 58 A C 2.266 179.833 177.584 -0.029 0.000 1.181 58 A CA 2.357 54.338 52.037 -0.094 0.000 0.627 58 A CB -1.277 17.685 19.000 -0.064 0.000 0.818 58 A HN 0.546 nan 8.150 nan 0.000 0.445 59 T N 0.099 114.643 114.554 -0.017 0.000 2.708 59 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 59 T C 2.082 176.840 174.700 0.097 0.000 1.037 59 T CA 1.755 63.874 62.100 0.031 0.000 1.146 59 T CB -0.284 68.596 68.868 0.020 0.000 0.865 59 T HN 0.634 nan 8.240 nan 0.000 0.435 60 Q N 0.599 120.453 119.800 0.090 0.000 2.119 60 Q HA -0.057 4.283 4.340 -0.001 0.000 0.201 60 Q C 2.436 178.695 176.000 0.432 0.000 0.972 60 Q CA 1.084 57.043 55.803 0.259 0.000 0.847 60 Q CB -0.152 28.608 28.738 0.038 0.000 0.903 60 Q HN 0.465 nan 8.270 nan 0.000 0.433 61 K N 0.600 121.160 120.400 0.267 0.000 2.032 61 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 61 K C 2.119 178.837 176.600 0.196 0.000 1.048 61 K CA 1.276 57.724 56.287 0.269 0.000 0.927 61 K CB -0.215 32.337 32.500 0.087 0.000 0.712 61 K HN 0.153 nan 8.250 nan 0.000 0.441 62 A N 1.234 124.134 122.820 0.134 0.000 1.972 62 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 62 A C 1.787 179.437 177.584 0.110 0.000 1.169 62 A CA 1.367 53.462 52.037 0.097 0.000 0.635 62 A CB -0.353 18.687 19.000 0.068 0.000 0.810 62 A HN 0.362 nan 8.150 nan 0.000 0.446 63 Q N -1.706 118.197 119.800 0.171 0.000 2.444 63 Q HA 0.261 4.601 4.340 -0.001 0.000 0.206 63 Q C 1.059 177.091 176.000 0.053 0.000 0.948 63 Q CA 0.392 56.279 55.803 0.141 0.000 0.946 63 Q CB 0.104 28.988 28.738 0.244 0.000 1.027 63 Q HN 0.886 nan 8.270 nan 0.000 0.513 64 G N 0.257 109.116 108.800 0.099 0.000 2.159 64 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.227 64 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.227 64 G C -0.205 174.683 174.900 -0.019 0.000 0.986 64 G CA -0.598 44.510 45.100 0.012 0.000 0.651 64 G HN 0.235 nan 8.290 nan 0.000 0.523 65 F N 0.049 120.045 119.950 0.076 0.000 2.418 65 F HA 0.447 4.974 4.527 -0.000 0.000 0.341 65 F C 1.665 177.404 175.800 -0.101 0.000 1.120 65 F CA 0.654 58.647 58.000 -0.012 0.000 1.232 65 F CB 1.678 40.719 39.000 0.067 0.000 1.175 65 F HN 0.238 nan 8.300 nan 0.000 0.569 66 V N -1.744 118.074 119.914 -0.159 0.000 3.432 66 V HA 0.273 4.393 4.120 -0.001 0.000 0.298 66 V C 0.049 175.707 176.094 -0.726 0.000 1.464 66 V CA 0.335 62.461 62.300 -0.290 0.000 1.046 66 V CB -0.202 31.570 31.823 -0.085 0.000 0.887 66 V HN 0.736 nan 8.190 nan 0.000 0.441 67 T N -1.559 112.427 114.554 -0.947 0.000 2.861 67 T HA 0.774 5.123 4.350 -0.001 0.000 0.287 67 T C -0.786 173.354 174.700 -0.932 0.000 1.003 67 T CA -0.348 61.315 62.100 -0.729 0.000 0.977 67 T CB 1.784 70.501 68.868 -0.251 0.000 0.996 67 T HN 0.126 nan 8.240 nan 0.000 0.448 68 F N 0.292 120.279 119.950 0.062 0.000 2.777 68 F HA 0.323 4.850 4.527 -0.001 0.000 0.361 68 F C 0.891 176.718 175.800 0.046 0.000 1.254 68 F CA -1.012 56.999 58.000 0.019 0.000 1.181 68 F CB 0.083 39.090 39.000 0.011 0.000 1.082 68 F HN 0.441 nan 8.300 nan 0.000 0.510 69 D N 1.036 121.518 120.400 0.136 0.000 2.158 69 D HA -0.221 4.419 4.640 -0.001 0.000 0.197 69 D C 2.242 178.555 176.300 0.022 0.000 0.995 69 D CA 1.438 55.493 54.000 0.091 0.000 0.846 69 D CB 0.089 40.924 40.800 0.058 0.000 0.941 69 D HN 0.146 nan 8.370 nan 0.000 0.456 70 K N 0.373 120.784 120.400 0.018 0.000 2.152 70 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 70 K C 1.717 178.328 176.600 0.019 0.000 1.048 70 K CA 0.610 56.892 56.287 -0.008 0.000 0.933 70 K CB -0.355 32.137 32.500 -0.014 0.000 0.721 70 K HN 0.001 nan 8.250 nan 0.000 0.447 71 L N 0.461 121.743 121.223 0.098 0.000 2.083 71 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 71 L C 2.129 179.067 176.870 0.113 0.000 1.083 71 L CA 1.283 56.226 54.840 0.171 0.000 0.752 71 L CB -1.155 41.071 42.059 0.279 0.000 0.899 71 L HN 0.293 nan 8.230 nan 0.000 0.433 72 L N -0.283 120.893 121.223 -0.078 0.000 2.056 72 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 72 L C 2.498 179.199 176.870 -0.281 0.000 1.078 72 L CA 1.942 56.422 54.840 -0.599 0.000 0.749 72 L CB -0.952 40.777 42.059 -0.551 0.000 0.901 72 L HN 0.178 nan 8.230 nan 0.000 0.433 73 A N -0.465 122.259 122.820 -0.161 0.000 1.902 73 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 73 A C 2.269 179.811 177.584 -0.070 0.000 1.181 73 A CA 1.997 53.963 52.037 -0.119 0.000 0.623 73 A CB -0.896 18.040 19.000 -0.108 0.000 0.818 73 A HN 0.505 nan 8.150 nan 0.000 0.443 74 L N -2.152 119.056 121.223 -0.026 0.000 2.046 74 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 74 L C 2.480 179.366 176.870 0.028 0.000 1.077 74 L CA 1.608 56.451 54.840 0.005 0.000 0.747 74 L CB -0.537 41.544 42.059 0.037 0.000 0.896 74 L HN 0.520 nan 8.230 nan 0.000 0.432 75 F N 0.899 120.772 119.950 -0.129 0.000 2.102 75 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 75 F C 2.454 178.163 175.800 -0.152 0.000 1.105 75 F CA 1.360 59.280 58.000 -0.134 0.000 1.239 75 F CB -0.295 38.548 39.000 -0.261 0.000 0.991 75 F HN -0.016 nan 8.300 nan 0.000 0.474 76 A N 0.161 122.914 122.820 -0.112 0.000 1.972 76 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 76 A C 2.423 179.899 177.584 -0.180 0.000 1.169 76 A CA 1.563 53.490 52.037 -0.184 0.000 0.635 76 A CB -1.793 17.142 19.000 -0.107 0.000 0.810 76 A HN 0.525 nan 8.150 nan 0.000 0.446 77 G N -1.590 107.131 108.800 -0.132 0.000 2.448 77 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.218 77 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.218 77 G C 1.528 176.357 174.900 -0.117 0.000 1.135 77 G CA 1.000 46.038 45.100 -0.104 0.000 0.784 77 G HN 0.582 nan 8.290 nan 0.000 0.543 78 Q N -1.094 118.613 119.800 -0.155 0.000 2.350 78 Q HA 0.272 4.612 4.340 -0.001 0.000 0.225 78 Q C 0.493 176.374 176.000 -0.199 0.000 0.878 78 Q CA -0.585 55.133 55.803 -0.141 0.000 0.935 78 Q CB 0.216 28.895 28.738 -0.099 0.000 1.099 78 Q HN 0.330 nan 8.270 nan 0.000 0.527 79 L N 2.764 123.779 121.223 -0.345 0.000 2.540 79 L HA 0.007 4.347 4.340 -0.001 0.000 0.276 79 L C 0.039 176.789 176.870 -0.200 0.000 1.212 79 L CA 0.394 55.001 54.840 -0.388 0.000 0.893 79 L CB 0.328 41.975 42.059 -0.686 0.000 1.138 79 L HN 0.131 nan 8.230 nan 0.000 0.491 80 N N 3.636 122.261 118.700 -0.126 0.000 2.223 80 N HA -0.147 4.592 4.740 -0.001 0.000 0.271 80 N C 0.949 176.426 175.510 -0.056 0.000 1.315 80 N CA 0.995 54.007 53.050 -0.064 0.000 0.835 80 N CB 0.556 39.029 38.487 -0.024 0.000 1.066 80 N HN 0.855 nan 8.380 nan 0.000 0.486 81 E N 3.333 123.506 120.200 -0.045 0.000 2.267 81 E HA -0.222 4.127 4.350 -0.001 0.000 0.197 81 E C 0.671 177.262 176.600 -0.015 0.000 0.998 81 E CA 1.148 57.528 56.400 -0.033 0.000 0.830 81 E CB -0.081 29.602 29.700 -0.027 0.000 0.751 81 E HN 0.601 nan 8.360 nan 0.000 0.491 82 K N 0.438 120.833 120.400 -0.008 0.000 2.439 82 K HA 0.082 4.402 4.320 -0.001 0.000 0.197 82 K C 0.445 177.056 176.600 0.019 0.000 1.041 82 K CA 0.402 56.692 56.287 0.006 0.000 0.970 82 K CB 0.024 32.528 32.500 0.006 0.000 0.773 82 K HN 0.166 nan 8.250 nan 0.000 0.479 83 L N 0.629 121.862 121.223 0.018 0.000 2.334 83 L HA 0.264 4.603 4.340 -0.001 0.000 0.273 83 L C -0.422 176.475 176.870 0.045 0.000 1.013 83 L CA -1.133 53.735 54.840 0.046 0.000 0.816 83 L CB 1.448 43.547 42.059 0.067 0.000 1.278 83 L HN -0.085 nan 8.230 nan 0.000 0.431 84 D N 0.401 120.850 120.400 0.083 0.000 2.210 84 D HA 0.231 4.870 4.640 -0.001 0.000 0.249 84 D C 0.721 177.098 176.300 0.128 0.000 1.078 84 D CA -0.456 53.603 54.000 0.099 0.000 0.875 84 D CB 1.900 42.773 40.800 0.122 0.000 1.175 84 D HN 0.216 nan 8.370 nan 0.000 0.440 85 V N 3.295 123.279 119.914 0.117 0.000 2.233 85 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 85 V C 1.766 177.917 176.094 0.094 0.000 1.050 85 V CA 1.945 64.317 62.300 0.120 0.000 1.010 85 V CB -0.993 30.863 31.823 0.055 0.000 0.637 85 V HN 0.701 nan 8.190 nan 0.000 0.444 86 H N -0.089 118.985 119.070 0.008 0.000 2.290 86 H HA -0.194 4.361 4.556 -0.001 0.000 0.298 86 H C 2.350 177.688 175.328 0.017 0.000 1.087 86 H CA 2.107 58.104 56.048 -0.085 0.000 1.291 86 H CB -0.190 29.648 29.762 0.127 0.000 1.369 86 H HN 0.538 nan 8.280 nan 0.000 0.492 87 E N -0.242 120.151 120.200 0.322 0.000 2.085 87 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 87 E C 1.796 178.571 176.600 0.291 0.000 0.994 87 E CA 1.816 58.414 56.400 0.331 0.000 0.801 87 E CB 0.057 29.905 29.700 0.247 0.000 0.743 87 E HN 0.434 nan 8.360 nan 0.000 0.453 88 T N 1.005 115.711 114.554 0.254 0.000 2.746 88 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 88 T C 1.894 176.741 174.700 0.245 0.000 1.039 88 T CA 1.296 63.587 62.100 0.318 0.000 1.142 88 T CB -0.178 68.898 68.868 0.348 0.000 0.866 88 T HN 0.181 nan 8.240 nan 0.000 0.444 89 I N 0.236 120.862 120.570 0.094 0.000 2.179 89 I HA -0.147 4.023 4.170 -0.001 0.000 0.242 89 I C 2.012 178.128 176.117 -0.002 0.000 1.088 89 I CA 1.405 62.660 61.300 -0.075 0.000 1.357 89 I CB -0.363 37.439 38.000 -0.331 0.000 1.051 89 I HN 0.155 nan 8.210 nan 0.000 0.409 90 F N 0.892 120.942 119.950 0.165 0.000 2.186 90 F HA -0.134 4.393 4.527 -0.001 0.000 0.299 90 F C 2.567 178.493 175.800 0.210 0.000 1.090 90 F CA 1.039 59.152 58.000 0.189 0.000 1.307 90 F CB -1.188 37.909 39.000 0.163 0.000 1.019 90 F HN 0.001 nan 8.300 nan 0.000 0.489 91 A N 0.205 123.252 122.820 0.377 0.000 1.873 91 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 91 A C 2.290 180.025 177.584 0.252 0.000 1.186 91 A CA 1.285 53.514 52.037 0.321 0.000 0.616 91 A CB -1.080 18.155 19.000 0.392 0.000 0.823 91 A HN 0.347 nan 8.150 nan 0.000 0.442 92 L N -2.040 119.287 121.223 0.173 0.000 2.017 92 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 92 L C 2.603 179.507 176.870 0.057 0.000 1.073 92 L CA 1.933 56.759 54.840 -0.022 0.000 0.745 92 L CB -0.696 41.288 42.059 -0.126 0.000 0.894 92 L HN 0.584 nan 8.230 nan 0.000 0.432 93 Y N 1.098 121.407 120.300 0.015 0.000 2.097 93 Y HA -0.283 4.266 4.550 -0.001 0.000 0.282 93 Y C 2.635 178.544 175.900 0.015 0.000 1.152 93 Y CA 1.724 59.836 58.100 0.019 0.000 1.136 93 Y CB -0.158 38.352 38.460 0.083 0.000 0.975 93 Y HN 0.127 nan 8.280 nan 0.000 0.498 94 E N 0.127 120.325 120.200 -0.004 0.000 2.204 94 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 94 E C 1.966 178.457 176.600 -0.182 0.000 0.990 94 E CA 1.357 57.680 56.400 -0.129 0.000 0.821 94 E CB -0.334 29.385 29.700 0.032 0.000 0.750 94 E HN 0.680 nan 8.360 nan 0.000 0.477 95 Q N -0.493 119.232 119.800 -0.125 0.000 2.444 95 Q HA 0.032 4.371 4.340 -0.001 0.000 0.206 95 Q C 0.575 176.451 176.000 -0.207 0.000 0.948 95 Q CA 0.661 56.359 55.803 -0.174 0.000 0.946 95 Q CB 0.244 28.925 28.738 -0.095 0.000 1.027 95 Q HN 0.325 nan 8.270 nan 0.000 0.513 96 G N 0.542 109.203 108.800 -0.231 0.000 2.136 96 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 96 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 96 G C -0.232 174.547 174.900 -0.202 0.000 0.989 96 G CA 0.194 45.156 45.100 -0.230 0.000 0.682 96 G HN 0.286 nan 8.290 nan 0.000 0.522 97 L N -0.862 120.248 121.223 -0.189 0.000 2.343 97 L HA 0.566 4.906 4.340 -0.001 0.000 0.275 97 L C 1.147 177.905 176.870 -0.188 0.000 1.056 97 L CA -1.435 53.239 54.840 -0.276 0.000 0.804 97 L CB 0.597 42.507 42.059 -0.248 0.000 1.203 97 L HN 0.211 nan 8.230 nan 0.000 0.440 98 Y N 0.741 120.965 120.300 -0.127 0.000 2.973 98 Y HA -0.315 4.235 4.550 -0.000 0.000 0.210 98 Y C 1.666 177.481 175.900 -0.143 0.000 1.191 98 Y CA 0.974 58.983 58.100 -0.151 0.000 0.991 98 Y CB -1.700 36.640 38.460 -0.199 0.000 1.231 98 Y HN 0.645 nan 8.280 nan 0.000 0.504 99 Q N 0.309 120.086 119.800 -0.039 0.000 2.045 99 Q HA -0.305 4.035 4.340 -0.001 0.000 0.206 99 Q C 1.626 177.621 176.000 -0.009 0.000 0.991 99 Q CA 2.440 58.249 55.803 0.010 0.000 0.851 99 Q CB 0.130 28.853 28.738 -0.025 0.000 0.911 99 Q HN 0.722 nan 8.270 nan 0.000 0.418 100 E N 0.490 120.650 120.200 -0.067 0.000 2.031 100 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 100 E C 1.804 178.266 176.600 -0.230 0.000 0.994 100 E CA 1.177 57.504 56.400 -0.121 0.000 0.800 100 E CB -0.382 29.239 29.700 -0.132 0.000 0.752 100 E HN 0.291 nan 8.360 nan 0.000 0.447 101 L N -0.011 121.031 121.223 -0.302 0.000 2.046 101 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 101 L C 1.935 178.345 176.870 -0.767 0.000 1.077 101 L CA 1.644 56.115 54.840 -0.615 0.000 0.747 101 L CB -0.312 41.341 42.059 -0.677 0.000 0.896 101 L HN 0.155 nan 8.230 nan 0.000 0.432 102 M N -0.789 118.553 119.600 -0.431 0.000 2.159 102 M HA -0.183 4.297 4.480 -0.001 0.000 0.263 102 M C 2.135 178.292 176.300 -0.239 0.000 1.063 102 M CA 1.476 56.601 55.300 -0.293 0.000 1.110 102 M CB -1.197 31.400 32.600 -0.006 0.000 1.374 102 M HN 0.368 nan 8.290 nan 0.000 0.411 103 E N -0.334 119.759 120.200 -0.179 0.000 2.150 103 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 103 E C 2.187 178.725 176.600 -0.102 0.000 0.985 103 E CA 0.983 57.287 56.400 -0.160 0.000 0.814 103 E CB -0.050 29.616 29.700 -0.057 0.000 0.752 103 E HN 0.259 nan 8.360 nan 0.000 0.466 104 V N 0.956 120.793 119.914 -0.129 0.000 2.379 104 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 104 V C 1.935 178.113 176.094 0.140 0.000 1.044 104 V CA 1.352 63.648 62.300 -0.007 0.000 1.036 104 V CB -0.414 31.348 31.823 -0.102 0.000 0.664 104 V HN 0.183 nan 8.190 nan 0.000 0.453 105 F N -0.055 119.804 119.950 -0.152 0.000 2.102 105 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 105 F C 2.250 177.939 175.800 -0.186 0.000 1.105 105 F CA 0.930 58.808 58.000 -0.204 0.000 1.239 105 F CB -1.065 37.716 39.000 -0.365 0.000 0.991 105 F HN 0.107 nan 8.300 nan 0.000 0.474 106 I N 0.054 120.615 120.570 -0.014 0.000 2.286 106 I HA -0.316 3.854 4.170 -0.001 0.000 0.248 106 I C 2.191 178.310 176.117 0.004 0.000 1.115 106 I CA 1.866 63.130 61.300 -0.059 0.000 1.392 106 I CB -0.448 37.469 38.000 -0.137 0.000 1.065 106 I HN 0.095 nan 8.210 nan 0.000 0.418 107 D N 1.284 121.700 120.400 0.028 0.000 2.097 107 D HA -0.181 4.459 4.640 -0.001 0.000 0.195 107 D C 2.165 178.552 176.300 0.144 0.000 0.989 107 D CA 1.414 55.445 54.000 0.052 0.000 0.827 107 D CB -0.021 40.852 40.800 0.122 0.000 0.966 107 D HN 0.274 nan 8.370 nan 0.000 0.456 108 I N 0.017 120.730 120.570 0.237 0.000 2.208 108 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 108 I C 2.478 178.797 176.117 0.337 0.000 1.097 108 I CA 0.982 62.495 61.300 0.356 0.000 1.363 108 I CB -0.276 37.884 38.000 0.266 0.000 1.051 108 I HN 0.186 nan 8.210 nan 0.000 0.413 109 M N -0.024 119.666 119.600 0.149 0.000 2.159 109 M HA -0.211 4.269 4.480 -0.001 0.000 0.263 109 M C 2.227 178.618 176.300 0.151 0.000 1.063 109 M CA 1.705 57.084 55.300 0.131 0.000 1.110 109 M CB -0.426 32.159 32.600 -0.025 0.000 1.374 109 M HN 0.111 nan 8.290 nan 0.000 0.411 110 K N -0.674 119.757 120.400 0.051 0.000 2.147 110 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 110 K C 1.831 178.353 176.600 -0.130 0.000 1.049 110 K CA 0.950 57.205 56.287 -0.054 0.000 0.936 110 K CB -0.189 32.207 32.500 -0.172 0.000 0.722 110 K HN 0.444 nan 8.250 nan 0.000 0.446 111 H N -1.229 117.832 119.070 -0.015 0.000 2.436 111 H HA -0.020 4.536 4.556 -0.001 0.000 0.294 111 H C 1.459 176.546 175.328 -0.403 0.000 1.048 111 H CA 1.136 57.038 56.048 -0.244 0.000 1.353 111 H CB 0.167 29.691 29.762 -0.397 0.000 1.414 111 H HN 0.160 nan 8.280 nan 0.000 0.536 112 F N 0.264 120.298 119.950 0.140 0.000 2.717 112 F HA 0.113 4.639 4.527 -0.000 0.000 0.297 112 F C 1.026 176.875 175.800 0.083 0.000 1.113 112 F CA -0.384 57.674 58.000 0.097 0.000 1.319 112 F CB 0.397 39.443 39.000 0.077 0.000 1.097 112 F HN -0.135 nan 8.300 nan 0.000 0.595 113 D N 0.000 120.545 120.400 0.242 0.000 6.856 113 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 113 D CA 0.000 54.115 54.000 0.191 0.000 0.868 113 D CB 0.000 40.931 40.800 0.218 0.000 0.688 113 D HN 0.000 nan 8.370 nan 0.000 0.683