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 3fwb_1_C DATA FIRST_RESID 6 DATA SEQUENCE AQLKSQIQQY LVESGNYELI SNELKARLLQ EGWVDKVKDL TKSEMNINES DATA SEQUENCE TNFTQILSTV EPKALEMVSD STRETVLKQI REFLEEIVDT 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.595 177.584 0.019 0.000 1.274 6 A CA 0.000 52.046 52.037 0.016 0.000 0.836 6 A CB 0.000 19.007 19.000 0.012 0.000 0.831 7 Q N -0.437 119.373 119.800 0.016 0.000 2.317 7 Q HA 0.296 4.636 4.340 -0.000 0.000 0.220 7 Q C 1.545 177.557 176.000 0.021 0.000 0.873 7 Q CA 0.498 56.312 55.803 0.018 0.000 0.936 7 Q CB 0.629 29.375 28.738 0.014 0.000 1.105 7 Q HN 0.521 nan 8.270 nan 0.000 0.520 8 L N 1.462 122.695 121.223 0.017 0.000 2.141 8 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 8 L C 1.817 178.705 176.870 0.031 0.000 1.094 8 L CA 1.735 56.584 54.840 0.016 0.000 0.763 8 L CB -0.048 42.014 42.059 0.004 0.000 0.908 8 L HN -0.029 nan 8.230 nan 0.000 0.437 9 K N -0.981 119.441 120.400 0.036 0.000 2.063 9 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 9 K C 2.098 178.737 176.600 0.065 0.000 1.048 9 K CA 1.630 57.949 56.287 0.053 0.000 0.928 9 K CB -0.310 32.218 32.500 0.047 0.000 0.713 9 K HN 0.308 nan 8.250 nan 0.000 0.442 10 S N 1.395 117.125 115.700 0.051 0.000 2.370 10 S HA -0.242 4.227 4.470 -0.000 0.000 0.226 10 S C 2.066 176.706 174.600 0.067 0.000 1.033 10 S CA 1.454 59.685 58.200 0.052 0.000 1.011 10 S CB -0.217 63.005 63.200 0.036 0.000 0.852 10 S HN 0.370 nan 8.310 nan 0.000 0.457 11 Q N 0.503 120.340 119.800 0.062 0.000 2.084 11 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 11 Q C 1.994 178.068 176.000 0.124 0.000 0.978 11 Q CA 1.319 57.168 55.803 0.076 0.000 0.844 11 Q CB -0.131 28.633 28.738 0.044 0.000 0.898 11 Q HN 0.445 nan 8.270 nan 0.000 0.426 12 I N 0.477 121.118 120.570 0.118 0.000 2.202 12 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 12 I C 2.275 178.557 176.117 0.275 0.000 1.091 12 I CA 1.395 62.805 61.300 0.184 0.000 1.368 12 I CB -0.981 37.102 38.000 0.138 0.000 1.058 12 I HN 0.405 nan 8.210 nan 0.000 0.410 13 Q N 0.183 120.098 119.800 0.192 0.000 2.226 13 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 13 Q C 2.157 178.232 176.000 0.126 0.000 0.975 13 Q CA 1.448 57.349 55.803 0.164 0.000 0.866 13 Q CB -0.125 28.678 28.738 0.109 0.000 0.915 13 Q HN 0.398 nan 8.270 nan 0.000 0.440 14 Q N -0.247 119.627 119.800 0.122 0.000 2.187 14 Q HA -0.161 4.179 4.340 -0.000 0.000 0.199 14 Q C 1.497 177.571 176.000 0.122 0.000 0.957 14 Q CA 1.194 57.049 55.803 0.086 0.000 0.857 14 Q CB -0.246 28.536 28.738 0.074 0.000 0.929 14 Q HN 0.489 nan 8.270 nan 0.000 0.453 15 Y N -0.256 120.102 120.300 0.096 0.000 2.263 15 Y HA -0.142 4.408 4.550 0.000 0.000 0.292 15 Y C 1.728 177.739 175.900 0.184 0.000 1.130 15 Y CA 1.207 59.385 58.100 0.129 0.000 1.179 15 Y CB -0.219 38.322 38.460 0.136 0.000 0.998 15 Y HN 0.262 nan 8.280 nan 0.000 0.532 16 L N -0.386 121.035 121.223 0.330 0.000 1.997 16 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 16 L C 2.307 179.177 176.870 -0.001 0.000 1.074 16 L CA 2.063 56.998 54.840 0.158 0.000 0.763 16 L CB -1.124 41.027 42.059 0.154 0.000 0.890 16 L HN 0.179 nan 8.230 nan 0.000 0.434 17 V N 0.263 120.168 119.914 -0.015 0.000 2.307 17 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 17 V C 2.562 178.593 176.094 -0.104 0.000 1.045 17 V CA 1.962 64.214 62.300 -0.079 0.000 1.024 17 V CB -0.930 30.797 31.823 -0.159 0.000 0.651 17 V HN 0.759 nan 8.190 nan 0.000 0.449 18 E N 0.890 121.004 120.200 -0.144 0.000 2.204 18 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 18 E C 1.933 178.397 176.600 -0.227 0.000 0.989 18 E CA 1.629 57.929 56.400 -0.166 0.000 0.824 18 E CB -0.392 29.217 29.700 -0.151 0.000 0.756 18 E HN 0.604 nan 8.360 nan 0.000 0.477 19 S N 0.114 115.597 115.700 -0.362 0.000 2.481 19 S HA 0.111 4.581 4.470 -0.000 0.000 0.231 19 S C 1.736 176.265 174.600 -0.119 0.000 0.996 19 S CA 0.545 58.564 58.200 -0.302 0.000 0.942 19 S CB -0.032 62.964 63.200 -0.341 0.000 0.768 19 S HN 0.682 nan 8.310 nan 0.000 0.520 20 G N 1.663 110.408 108.800 -0.092 0.000 2.179 20 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 20 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 20 G C 0.610 175.488 174.900 -0.036 0.000 0.977 20 G CA 0.535 45.611 45.100 -0.040 0.000 0.641 20 G HN 0.571 nan 8.290 nan 0.000 0.533 21 N N -1.064 117.592 118.700 -0.073 0.000 2.331 21 N HA 0.036 4.776 4.740 -0.000 0.000 0.180 21 N C 1.700 177.092 175.510 -0.197 0.000 1.019 21 N CA 1.093 54.054 53.050 -0.147 0.000 0.881 21 N CB -0.222 38.119 38.487 -0.244 0.000 0.972 21 N HN 0.569 nan 8.380 nan 0.000 0.435 22 Y N 1.727 121.885 120.300 -0.236 0.000 2.097 22 Y HA -0.259 4.291 4.550 -0.001 0.000 0.282 22 Y C 2.376 178.201 175.900 -0.125 0.000 1.152 22 Y CA 1.727 59.716 58.100 -0.184 0.000 1.136 22 Y CB -0.043 38.339 38.460 -0.129 0.000 0.975 22 Y HN 0.095 nan 8.280 nan 0.000 0.498 23 E N -0.183 120.077 120.200 0.100 0.000 2.106 23 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 23 E C 2.188 178.760 176.600 -0.046 0.000 0.984 23 E CA 1.088 57.519 56.400 0.051 0.000 0.806 23 E CB -0.235 29.504 29.700 0.064 0.000 0.750 23 E HN 0.540 nan 8.360 nan 0.000 0.458 24 L N 0.498 121.682 121.223 -0.064 0.000 1.989 24 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 24 L C 2.481 179.286 176.870 -0.107 0.000 1.071 24 L CA 1.178 55.975 54.840 -0.071 0.000 0.749 24 L CB -0.392 41.630 42.059 -0.061 0.000 0.890 24 L HN 0.262 nan 8.230 nan 0.000 0.431 25 I N -1.081 119.386 120.570 -0.172 0.000 2.179 25 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 25 I C 2.868 178.858 176.117 -0.213 0.000 1.088 25 I CA 1.388 62.566 61.300 -0.203 0.000 1.357 25 I CB -0.305 37.525 38.000 -0.283 0.000 1.051 25 I HN 0.240 nan 8.210 nan 0.000 0.409 26 S N 1.165 116.698 115.700 -0.278 0.000 2.359 26 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 26 S C 1.880 176.413 174.600 -0.112 0.000 1.035 26 S CA 1.950 60.013 58.200 -0.229 0.000 1.018 26 S CB -0.315 62.746 63.200 -0.232 0.000 0.876 26 S HN 0.403 nan 8.310 nan 0.000 0.448 27 N N 1.234 119.886 118.700 -0.080 0.000 2.166 27 N HA -0.035 4.705 4.740 -0.000 0.000 0.186 27 N C 1.773 177.255 175.510 -0.047 0.000 1.019 27 N CA 0.972 53.997 53.050 -0.043 0.000 0.856 27 N CB -0.517 37.953 38.487 -0.028 0.000 0.993 27 N HN 0.462 nan 8.380 nan 0.000 0.426 28 E N 0.692 120.853 120.200 -0.065 0.000 2.072 28 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 28 E C 1.946 178.505 176.600 -0.068 0.000 0.985 28 E CA 0.326 56.691 56.400 -0.059 0.000 0.801 28 E CB -0.312 29.350 29.700 -0.064 0.000 0.750 28 E HN 0.179 nan 8.360 nan 0.000 0.452 29 L N 1.996 123.164 121.223 -0.092 0.000 2.042 29 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 29 L C 2.287 179.111 176.870 -0.077 0.000 1.076 29 L CA 2.190 56.966 54.840 -0.107 0.000 0.749 29 L CB -0.483 41.496 42.059 -0.134 0.000 0.893 29 L HN 0.067 nan 8.230 nan 0.000 0.432 30 K N -0.926 119.449 120.400 -0.042 0.000 2.076 30 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 30 K C 1.982 178.590 176.600 0.013 0.000 1.051 30 K CA 1.134 57.424 56.287 0.004 0.000 0.949 30 K CB -0.657 31.856 32.500 0.021 0.000 0.726 30 K HN 0.199 nan 8.250 nan 0.000 0.443 31 A N 2.082 124.900 122.820 -0.003 0.000 1.892 31 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 31 A C 2.239 179.823 177.584 -0.000 0.000 1.188 31 A CA 1.844 53.881 52.037 0.001 0.000 0.631 31 A CB -0.619 18.375 19.000 -0.009 0.000 0.822 31 A HN 0.402 nan 8.150 nan 0.000 0.447 32 R N -0.940 119.547 120.500 -0.021 0.000 2.115 32 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 32 R C 2.038 178.325 176.300 -0.022 0.000 1.100 32 R CA 1.063 57.146 56.100 -0.029 0.000 0.980 32 R CB -0.360 29.906 30.300 -0.057 0.000 0.875 32 R HN 0.520 nan 8.270 nan 0.000 0.445 33 L N 0.189 121.402 121.223 -0.017 0.000 2.072 33 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 33 L C 2.292 179.251 176.870 0.149 0.000 1.079 33 L CA 0.514 55.378 54.840 0.039 0.000 0.752 33 L CB -0.327 41.759 42.059 0.046 0.000 0.906 33 L HN 0.172 nan 8.230 nan 0.000 0.436 34 L N 0.151 121.439 121.223 0.109 0.000 2.012 34 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 34 L C 2.587 179.499 176.870 0.070 0.000 1.073 34 L CA 1.921 56.816 54.840 0.093 0.000 0.748 34 L CB -0.679 41.416 42.059 0.061 0.000 0.891 34 L HN 0.309 nan 8.230 nan 0.000 0.431 35 Q N -0.144 119.684 119.800 0.046 0.000 2.181 35 Q HA -0.256 4.084 4.340 -0.000 0.000 0.205 35 Q C 1.715 177.739 176.000 0.039 0.000 0.980 35 Q CA 2.022 57.844 55.803 0.032 0.000 0.862 35 Q CB -0.182 28.565 28.738 0.016 0.000 0.905 35 Q HN 0.832 nan 8.270 nan 0.000 0.429 36 E N -1.953 118.280 120.200 0.054 0.000 2.479 36 E HA 0.169 4.519 4.350 -0.000 0.000 0.193 36 E C 0.923 177.579 176.600 0.095 0.000 1.049 36 E CA 0.437 56.873 56.400 0.060 0.000 0.870 36 E CB 0.558 30.284 29.700 0.043 0.000 0.944 36 E HN 0.434 nan 8.360 nan 0.000 0.492 37 G N 1.007 109.873 108.800 0.110 0.000 2.176 37 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.232 37 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.232 37 G C 0.355 175.340 174.900 0.142 0.000 0.986 37 G CA 0.007 45.167 45.100 0.100 0.000 0.643 37 G HN 0.406 nan 8.290 nan 0.000 0.522 38 W N 0.984 122.279 121.300 -0.008 0.000 2.392 38 W HA 0.096 4.757 4.660 0.002 0.000 0.279 38 W C 2.154 178.667 176.519 -0.010 0.000 1.225 38 W CA 2.220 59.559 57.345 -0.010 0.000 1.233 38 W CB -0.182 29.272 29.460 -0.010 0.000 1.122 38 W HN 0.182 nan 8.180 nan 0.000 0.561 39 V N 0.562 120.519 119.914 0.071 0.000 2.343 39 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 39 V C 2.023 178.033 176.094 -0.140 0.000 1.051 39 V CA 2.358 64.615 62.300 -0.070 0.000 1.036 39 V CB -0.847 30.991 31.823 0.024 0.000 0.654 39 V HN 0.061 nan 8.190 nan 0.000 0.451 40 D N -0.096 120.257 120.400 -0.078 0.000 2.178 40 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 40 D C 2.201 178.425 176.300 -0.127 0.000 0.974 40 D CA 1.021 54.972 54.000 -0.082 0.000 0.841 40 D CB -0.081 40.696 40.800 -0.037 0.000 0.953 40 D HN 0.469 nan 8.370 nan 0.000 0.478 41 K N 0.421 120.719 120.400 -0.171 0.000 2.062 41 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 41 K C 2.230 178.645 176.600 -0.309 0.000 1.051 41 K CA 0.381 56.545 56.287 -0.204 0.000 0.941 41 K CB 0.029 32.424 32.500 -0.174 0.000 0.719 41 K HN -0.050 nan 8.250 nan 0.000 0.440 42 V N 2.086 121.693 119.914 -0.512 0.000 2.407 42 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 42 V C 2.023 177.946 176.094 -0.284 0.000 1.055 42 V CA 1.736 63.734 62.300 -0.502 0.000 1.049 42 V CB -0.357 31.031 31.823 -0.725 0.000 0.662 42 V HN 0.287 nan 8.190 nan 0.000 0.455 43 K N -0.306 119.960 120.400 -0.224 0.000 2.057 43 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 43 K C 1.905 178.435 176.600 -0.117 0.000 1.049 43 K CA 1.653 57.853 56.287 -0.145 0.000 0.931 43 K CB -0.263 32.172 32.500 -0.108 0.000 0.714 43 K HN 0.457 nan 8.250 nan 0.000 0.440 44 D N 0.817 121.148 120.400 -0.115 0.000 2.117 44 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 44 D C 1.845 178.092 176.300 -0.089 0.000 0.982 44 D CA 0.823 54.771 54.000 -0.086 0.000 0.828 44 D CB -0.166 40.590 40.800 -0.075 0.000 0.967 44 D HN -0.023 nan 8.370 nan 0.000 0.464 45 L N 0.948 122.103 121.223 -0.114 0.000 2.042 45 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 45 L C 2.384 179.194 176.870 -0.100 0.000 1.076 45 L CA 1.633 56.410 54.840 -0.105 0.000 0.749 45 L CB -1.022 40.959 42.059 -0.130 0.000 0.893 45 L HN 0.020 nan 8.230 nan 0.000 0.432 46 T N -1.080 113.403 114.554 -0.117 0.000 2.737 46 T HA -0.222 4.128 4.350 -0.000 0.000 0.265 46 T C 1.911 176.562 174.700 -0.082 0.000 1.038 46 T CA 1.478 63.513 62.100 -0.109 0.000 1.144 46 T CB -0.135 68.659 68.868 -0.123 0.000 0.866 46 T HN 0.273 nan 8.240 nan 0.000 0.434 47 K N 0.850 121.206 120.400 -0.073 0.000 2.026 47 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 47 K C 2.687 179.259 176.600 -0.047 0.000 1.048 47 K CA 1.621 57.876 56.287 -0.054 0.000 0.929 47 K CB -0.368 32.103 32.500 -0.049 0.000 0.713 47 K HN 0.236 nan 8.250 nan 0.000 0.439 48 S N 0.535 116.206 115.700 -0.049 0.000 2.382 48 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 48 S C 1.792 176.369 174.600 -0.039 0.000 1.027 48 S CA 1.627 59.802 58.200 -0.040 0.000 0.991 48 S CB -0.223 62.953 63.200 -0.041 0.000 0.823 48 S HN 0.414 nan 8.310 nan 0.000 0.469 49 E N 0.376 120.548 120.200 -0.047 0.000 2.347 49 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 49 E C 1.881 178.457 176.600 -0.040 0.000 1.008 49 E CA 0.832 57.205 56.400 -0.045 0.000 0.852 49 E CB -0.106 29.560 29.700 -0.056 0.000 0.783 49 E HN 0.529 nan 8.360 nan 0.000 0.505 50 M N -0.146 119.430 119.600 -0.041 0.000 2.334 50 M HA -0.017 4.462 4.480 -0.000 0.000 0.266 50 M C 1.406 177.692 176.300 -0.024 0.000 1.082 50 M CA 0.657 55.937 55.300 -0.033 0.000 1.141 50 M CB -0.216 32.364 32.600 -0.034 0.000 1.380 50 M HN 0.103 nan 8.290 nan 0.000 0.440 51 N N 1.068 119.754 118.700 -0.023 0.000 2.216 51 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 51 N C 1.604 177.104 175.510 -0.016 0.000 1.017 51 N CA 1.141 54.180 53.050 -0.018 0.000 0.861 51 N CB -0.089 38.387 38.487 -0.018 0.000 0.986 51 N HN 0.381 nan 8.380 nan 0.000 0.428 52 I N 0.220 120.778 120.570 -0.019 0.000 3.334 52 I HA -0.061 4.109 4.170 -0.000 0.000 0.282 52 I C 0.453 176.561 176.117 -0.015 0.000 1.313 52 I CA 0.289 61.579 61.300 -0.016 0.000 1.396 52 I CB -0.165 37.824 38.000 -0.018 0.000 1.054 52 I HN 0.019 nan 8.210 nan 0.000 0.495 53 N N 0.423 119.114 118.700 -0.015 0.000 2.240 53 N HA 0.137 4.877 4.740 -0.000 0.000 0.302 53 N C 0.629 176.133 175.510 -0.010 0.000 1.106 53 N CA -0.275 52.767 53.050 -0.014 0.000 0.778 53 N CB 1.958 40.434 38.487 -0.018 0.000 1.431 53 N HN -0.076 nan 8.380 nan 0.000 0.479 54 E N 0.143 120.339 120.200 -0.007 0.000 2.106 54 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 54 E C 0.113 176.712 176.600 -0.002 0.000 0.984 54 E CA 0.729 57.127 56.400 -0.004 0.000 0.806 54 E CB -0.023 29.676 29.700 -0.002 0.000 0.750 54 E HN 0.387 nan 8.360 nan 0.000 0.458 55 S N -0.103 115.595 115.700 -0.003 0.000 2.584 55 S HA 0.102 4.572 4.470 -0.000 0.000 0.273 55 S C 0.785 175.386 174.600 0.001 0.000 1.311 55 S CA -0.190 58.011 58.200 0.001 0.000 1.034 55 S CB 1.198 64.399 63.200 0.002 0.000 0.939 55 S HN -0.033 nan 8.310 nan 0.000 0.513 56 T N 3.344 117.905 114.554 0.011 0.000 3.069 56 T HA 0.152 4.501 4.350 -0.000 0.000 0.252 56 T C 0.699 175.421 174.700 0.037 0.000 1.053 56 T CA -0.249 61.862 62.100 0.018 0.000 0.964 56 T CB -0.324 68.559 68.868 0.025 0.000 1.005 56 T HN 0.637 nan 8.240 nan 0.000 0.532 57 N N 1.220 119.942 118.700 0.037 0.000 2.440 57 N HA -0.037 4.703 4.740 -0.000 0.000 0.265 57 N C 0.843 176.405 175.510 0.087 0.000 1.239 57 N CA 0.054 53.146 53.050 0.069 0.000 0.909 57 N CB 0.312 38.830 38.487 0.052 0.000 1.066 57 N HN 0.152 nan 8.380 nan 0.000 0.474 58 F N 4.137 124.085 119.950 -0.003 0.000 2.043 58 F HA -0.249 4.276 4.527 -0.002 0.000 0.297 58 F C 2.221 178.020 175.800 -0.002 0.000 1.121 58 F CA 1.808 59.806 58.000 -0.003 0.000 1.199 58 F CB -0.350 38.649 39.000 -0.002 0.000 0.968 58 F HN 0.485 nan 8.300 nan 0.000 0.478 59 T N -0.246 114.464 114.554 0.260 0.000 2.857 59 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 59 T C 1.864 176.573 174.700 0.016 0.000 1.048 59 T CA 1.407 63.596 62.100 0.148 0.000 1.139 59 T CB -0.302 68.675 68.868 0.182 0.000 0.874 59 T HN 0.416 nan 8.240 nan 0.000 0.455 60 Q N 0.180 119.991 119.800 0.018 0.000 2.050 60 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 60 Q C 2.176 178.150 176.000 -0.043 0.000 0.980 60 Q CA 1.348 57.148 55.803 -0.006 0.000 0.840 60 Q CB -0.107 28.634 28.738 0.005 0.000 0.898 60 Q HN 0.365 nan 8.270 nan 0.000 0.424 61 I N 0.913 121.437 120.570 -0.076 0.000 2.315 61 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 61 I C 2.352 178.388 176.117 -0.135 0.000 1.117 61 I CA 0.671 61.910 61.300 -0.102 0.000 1.404 61 I CB -1.156 36.771 38.000 -0.121 0.000 1.071 61 I HN 0.364 nan 8.210 nan 0.000 0.419 62 L N 1.535 122.642 121.223 -0.193 0.000 2.042 62 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 62 L C 2.740 179.557 176.870 -0.089 0.000 1.076 62 L CA 2.351 57.080 54.840 -0.185 0.000 0.749 62 L CB -0.902 41.013 42.059 -0.240 0.000 0.893 62 L HN 0.351 nan 8.230 nan 0.000 0.432 63 S N -2.979 112.687 115.700 -0.056 0.000 2.474 63 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 63 S C 1.650 176.237 174.600 -0.022 0.000 0.997 63 S CA 1.231 59.417 58.200 -0.023 0.000 0.949 63 S CB -0.816 62.380 63.200 -0.006 0.000 0.766 63 S HN 0.551 nan 8.310 nan 0.000 0.517 64 T N 1.521 116.054 114.554 -0.035 0.000 2.976 64 T HA 0.164 4.514 4.350 -0.000 0.000 0.257 64 T C 1.829 176.508 174.700 -0.035 0.000 1.051 64 T CA 0.842 62.925 62.100 -0.030 0.000 1.141 64 T CB -0.279 68.569 68.868 -0.033 0.000 0.881 64 T HN 0.271 nan 8.240 nan 0.000 0.461 65 V N 1.596 121.477 119.914 -0.055 0.000 2.453 65 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 65 V C 2.528 178.601 176.094 -0.035 0.000 1.048 65 V CA 1.705 63.967 62.300 -0.063 0.000 1.049 65 V CB -0.470 31.291 31.823 -0.104 0.000 0.672 65 V HN 0.508 nan 8.190 nan 0.000 0.457 66 E N 0.661 120.849 120.200 -0.019 0.000 2.012 66 E HA -0.204 4.145 4.350 -0.000 0.000 0.197 66 E C -0.132 176.495 176.600 0.045 0.000 1.007 66 E CA 2.083 58.496 56.400 0.022 0.000 0.816 66 E CB -0.928 28.786 29.700 0.023 0.000 0.762 66 E HN 0.470 nan 8.360 nan 0.000 0.451 67 P HA -0.218 nan 4.420 nan 0.000 0.216 67 P C 0.674 178.002 177.300 0.047 0.000 1.154 67 P CA 1.858 64.980 63.100 0.036 0.000 0.865 67 P CB -0.103 31.610 31.700 0.021 0.000 0.789 68 K N -0.334 120.086 120.400 0.033 0.000 2.097 68 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 68 K C 2.350 178.992 176.600 0.070 0.000 1.050 68 K CA 1.334 57.641 56.287 0.034 0.000 0.938 68 K CB -0.599 31.904 32.500 0.006 0.000 0.718 68 K HN 0.032 nan 8.250 nan 0.000 0.442 69 A N 1.868 124.735 122.820 0.078 0.000 1.902 69 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 69 A C 2.154 179.987 177.584 0.416 0.000 1.181 69 A CA 1.195 53.331 52.037 0.166 0.000 0.623 69 A CB -0.675 18.360 19.000 0.059 0.000 0.818 69 A HN 0.143 nan 8.150 nan 0.000 0.443 70 L N -0.522 120.866 121.223 0.275 0.000 2.083 70 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 70 L C 2.395 179.339 176.870 0.123 0.000 1.083 70 L CA 1.571 56.526 54.840 0.193 0.000 0.752 70 L CB -0.817 41.304 42.059 0.104 0.000 0.899 70 L HN 0.505 nan 8.230 nan 0.000 0.433 71 E N 0.044 120.312 120.200 0.114 0.000 2.268 71 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 71 E C 2.018 178.673 176.600 0.092 0.000 0.995 71 E CA 0.881 57.325 56.400 0.074 0.000 0.836 71 E CB -0.076 29.657 29.700 0.056 0.000 0.763 71 E HN 0.571 nan 8.360 nan 0.000 0.491 72 M N 0.941 120.645 119.600 0.173 0.000 2.618 72 M HA 0.036 4.516 4.480 -0.000 0.000 0.240 72 M C 0.224 176.632 176.300 0.180 0.000 1.123 72 M CA 0.142 55.565 55.300 0.204 0.000 1.060 72 M CB 0.470 33.231 32.600 0.269 0.000 1.535 72 M HN -0.178 nan 8.290 nan 0.000 0.507 73 V N 1.768 121.699 119.914 0.028 0.000 2.555 73 V HA 0.047 4.167 4.120 -0.000 0.000 0.286 73 V C 0.796 176.827 176.094 -0.105 0.000 1.044 73 V CA -0.655 61.520 62.300 -0.209 0.000 1.026 73 V CB 0.804 32.400 31.823 -0.379 0.000 0.981 73 V HN 0.451 nan 8.190 nan 0.000 0.480 74 S N 2.864 118.505 115.700 -0.099 0.000 2.576 74 S HA 0.089 4.559 4.470 -0.000 0.000 0.276 74 S C 0.740 175.301 174.600 -0.065 0.000 1.339 74 S CA -0.529 57.639 58.200 -0.053 0.000 1.039 74 S CB 0.828 64.005 63.200 -0.038 0.000 0.902 74 S HN 0.698 nan 8.310 nan 0.000 0.516 75 D N 1.802 122.178 120.400 -0.041 0.000 2.182 75 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 75 D C 2.051 178.325 176.300 -0.044 0.000 0.986 75 D CA 1.648 55.624 54.000 -0.039 0.000 0.847 75 D CB -0.672 40.113 40.800 -0.024 0.000 0.942 75 D HN 0.634 nan 8.370 nan 0.000 0.467 76 S N -0.210 115.466 115.700 -0.040 0.000 2.356 76 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 76 S C 2.025 176.593 174.600 -0.053 0.000 1.032 76 S CA 1.881 60.058 58.200 -0.039 0.000 1.005 76 S CB -0.391 62.791 63.200 -0.030 0.000 0.867 76 S HN 0.168 nan 8.310 nan 0.000 0.449 77 T N 1.872 116.382 114.554 -0.073 0.000 2.777 77 T HA -0.036 4.313 4.350 -0.000 0.000 0.266 77 T C 1.938 176.574 174.700 -0.106 0.000 1.040 77 T CA 1.409 63.450 62.100 -0.099 0.000 1.141 77 T CB -0.340 68.442 68.868 -0.144 0.000 0.868 77 T HN 0.478 nan 8.240 nan 0.000 0.444 78 R N 0.943 121.379 120.500 -0.107 0.000 2.080 78 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 78 R C 2.284 178.544 176.300 -0.068 0.000 1.137 78 R CA 1.471 57.513 56.100 -0.096 0.000 0.943 78 R CB -0.089 30.160 30.300 -0.085 0.000 0.846 78 R HN 0.234 nan 8.270 nan 0.000 0.431 79 E N -0.226 119.942 120.200 -0.053 0.000 2.106 79 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 79 E C 1.953 178.532 176.600 -0.036 0.000 0.984 79 E CA 1.740 58.117 56.400 -0.038 0.000 0.806 79 E CB -0.204 29.478 29.700 -0.029 0.000 0.750 79 E HN 0.435 nan 8.360 nan 0.000 0.458 80 T N 0.779 115.307 114.554 -0.042 0.000 2.857 80 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 80 T C 2.151 176.825 174.700 -0.042 0.000 1.048 80 T CA 0.894 62.971 62.100 -0.037 0.000 1.139 80 T CB -0.057 68.788 68.868 -0.039 0.000 0.874 80 T HN -0.032 nan 8.240 nan 0.000 0.455 81 V N 1.395 121.274 119.914 -0.059 0.000 2.488 81 V HA -0.014 4.106 4.120 -0.000 0.000 0.246 81 V C 2.465 178.529 176.094 -0.052 0.000 1.046 81 V CA 1.083 63.342 62.300 -0.068 0.000 1.053 81 V CB -0.678 31.087 31.823 -0.097 0.000 0.679 81 V HN 0.397 nan 8.190 nan 0.000 0.458 82 L N 0.087 121.283 121.223 -0.045 0.000 1.989 82 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 82 L C 2.672 179.537 176.870 -0.008 0.000 1.071 82 L CA 2.104 56.929 54.840 -0.026 0.000 0.749 82 L CB -0.625 41.419 42.059 -0.025 0.000 0.890 82 L HN 0.308 nan 8.230 nan 0.000 0.431 83 K N -0.049 120.346 120.400 -0.010 0.000 2.103 83 K HA -0.288 4.032 4.320 -0.000 0.000 0.207 83 K C 2.149 178.758 176.600 0.015 0.000 1.048 83 K CA 1.871 58.159 56.287 0.002 0.000 0.930 83 K CB -0.062 32.436 32.500 -0.004 0.000 0.716 83 K HN 0.330 nan 8.250 nan 0.000 0.444 84 Q N 0.392 120.195 119.800 0.005 0.000 2.119 84 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 84 Q C 2.053 178.084 176.000 0.052 0.000 0.972 84 Q CA 1.260 57.073 55.803 0.017 0.000 0.847 84 Q CB 0.020 28.748 28.738 -0.016 0.000 0.903 84 Q HN 0.378 nan 8.270 nan 0.000 0.433 85 I N -0.034 120.558 120.570 0.036 0.000 2.252 85 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 85 I C 2.662 178.879 176.117 0.167 0.000 1.102 85 I CA 0.911 62.261 61.300 0.084 0.000 1.385 85 I CB -0.269 37.748 38.000 0.028 0.000 1.064 85 I HN 0.181 nan 8.210 nan 0.000 0.414 86 R N 1.191 121.747 120.500 0.093 0.000 2.083 86 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 86 R C 2.173 178.518 176.300 0.075 0.000 1.137 86 R CA 1.852 57.995 56.100 0.073 0.000 0.951 86 R CB -0.133 30.188 30.300 0.036 0.000 0.851 86 R HN 0.341 nan 8.270 nan 0.000 0.434 87 E N -0.571 119.676 120.200 0.078 0.000 2.118 87 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 87 E C 1.668 178.327 176.600 0.098 0.000 0.992 87 E CA 1.534 57.975 56.400 0.068 0.000 0.804 87 E CB -0.219 29.518 29.700 0.062 0.000 0.741 87 E HN 0.381 nan 8.360 nan 0.000 0.458 88 F N 0.905 120.863 119.950 0.014 0.000 2.186 88 F HA -0.121 4.406 4.527 0.000 0.000 0.299 88 F C 1.695 177.514 175.800 0.031 0.000 1.090 88 F CA 1.052 59.072 58.000 0.033 0.000 1.307 88 F CB -0.004 39.022 39.000 0.043 0.000 1.019 88 F HN -0.081 nan 8.300 nan 0.000 0.489 89 L N 0.074 121.235 121.223 -0.102 0.000 2.044 89 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 89 L C 2.484 179.221 176.870 -0.223 0.000 1.075 89 L CA 1.598 56.300 54.840 -0.230 0.000 0.747 89 L CB -0.790 41.277 42.059 0.014 0.000 0.903 89 L HN 0.104 nan 8.230 nan 0.000 0.435 90 E N 0.560 120.693 120.200 -0.112 0.000 2.114 90 E HA -0.315 4.035 4.350 -0.000 0.000 0.199 90 E C 2.017 178.541 176.600 -0.126 0.000 1.008 90 E CA 1.659 58.005 56.400 -0.091 0.000 0.810 90 E CB -0.028 29.646 29.700 -0.044 0.000 0.739 90 E HN 0.332 nan 8.360 nan 0.000 0.456 91 E N -1.024 119.080 120.200 -0.160 0.000 2.427 91 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 91 E C 1.608 178.073 176.600 -0.226 0.000 1.028 91 E CA 0.519 56.827 56.400 -0.152 0.000 0.864 91 E CB 0.130 29.767 29.700 -0.105 0.000 0.813 91 E HN 0.365 nan 8.360 nan 0.000 0.514 92 I N -0.277 120.093 120.570 -0.333 0.000 3.718 92 I HA -0.004 4.166 4.170 -0.000 0.000 0.297 92 I C 0.193 176.147 176.117 -0.272 0.000 1.220 92 I CA 0.025 61.091 61.300 -0.389 0.000 1.381 92 I CB 1.147 38.773 38.000 -0.623 0.000 1.238 92 I HN -0.188 nan 8.210 nan 0.000 0.448 93 V N 3.511 123.297 119.914 -0.214 0.000 2.446 93 V HA -0.022 4.098 4.120 -0.000 0.000 0.276 93 V C -0.314 175.714 176.094 -0.110 0.000 1.030 93 V CA -0.353 61.863 62.300 -0.139 0.000 1.033 93 V CB -0.025 31.737 31.823 -0.101 0.000 0.993 93 V HN 0.203 nan 8.190 nan 0.000 0.477 94 D N 4.106 124.449 120.400 -0.097 0.000 2.648 94 D HA -0.023 4.617 4.640 -0.000 0.000 0.229 94 D C 1.002 177.265 176.300 -0.062 0.000 1.119 94 D CA 0.641 54.594 54.000 -0.079 0.000 0.850 94 D CB 0.297 41.059 40.800 -0.064 0.000 1.169 94 D HN 0.739 nan 8.370 nan 0.000 0.489 95 T N 0.000 114.519 114.554 -0.058 0.000 3.816 95 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 95 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 95 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 95 T HN 0.000 nan 8.240 nan 0.000 0.658