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 1pa0_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGQPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DPc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 2 L N 0.462 121.702 121.223 0.029 0.000 2.187 2 L HA 0.052 4.392 4.340 0.001 0.000 0.213 2 L C 3.238 180.117 176.870 0.014 0.000 1.100 2 L CA 2.440 57.311 54.840 0.051 0.000 0.765 2 L CB -1.139 40.948 42.059 0.047 0.000 0.904 2 L HN 0.782 nan 8.230 nan 0.000 0.437 3 F N 0.773 120.707 119.950 -0.026 0.000 2.051 3 F HA -0.222 4.305 4.527 0.001 0.000 0.296 3 F C 2.546 178.312 175.800 -0.056 0.000 1.122 3 F CA 2.228 60.202 58.000 -0.044 0.000 1.201 3 F CB -1.003 nan 39.000 nan 0.000 0.978 3 F HN 0.124 nan 8.300 nan 0.000 0.472 4 E N -0.126 119.999 120.200 -0.125 0.000 2.110 4 E HA -0.089 4.261 4.350 0.001 0.000 0.193 4 E C 1.955 178.518 176.600 -0.062 0.000 0.988 4 E CA 1.243 57.569 56.400 -0.124 0.000 0.804 4 E CB -0.710 28.681 29.700 -0.515 0.000 0.745 4 E HN 0.570 nan 8.360 nan 0.000 0.458 5 L N 0.449 121.672 121.223 -0.000 0.000 1.970 5 L HA -0.085 4.255 4.340 0.001 0.000 0.212 5 L C 2.182 179.032 176.870 -0.034 0.000 1.071 5 L CA 2.518 57.371 54.840 0.021 0.000 0.751 5 L CB -1.173 40.956 42.059 0.117 0.000 0.889 5 L HN 0.196 nan 8.230 nan 0.000 0.432 6 G N -0.989 107.805 108.800 -0.010 0.000 2.442 6 G HA2 -0.360 3.601 3.960 0.001 0.000 0.219 6 G HA3 -0.360 3.601 3.960 0.001 0.000 0.219 6 G C 1.739 176.612 174.900 -0.045 0.000 1.141 6 G CA 1.029 46.120 45.100 -0.015 0.000 0.763 6 G HN 0.471 nan 8.290 nan 0.000 0.554 7 K N -0.358 120.013 120.400 -0.049 0.000 2.026 7 K HA 0.020 4.341 4.320 0.001 0.000 0.208 7 K C 2.667 179.189 176.600 -0.131 0.000 1.048 7 K CA 1.151 57.397 56.287 -0.068 0.000 0.929 7 K CB -0.229 32.264 32.500 -0.011 0.000 0.713 7 K HN 0.280 nan 8.250 nan 0.000 0.439 8 M N 0.531 120.044 119.600 -0.146 0.000 2.108 8 M HA -0.211 4.270 4.480 0.001 0.000 0.261 8 M C 2.172 178.354 176.300 -0.196 0.000 1.066 8 M CA 1.642 56.807 55.300 -0.225 0.000 1.107 8 M CB -0.397 32.048 32.600 -0.258 0.000 1.356 8 M HN 0.207 nan 8.290 nan 0.000 0.406 9 I N 0.140 120.616 120.570 -0.158 0.000 2.179 9 I HA -0.313 3.857 4.170 0.001 0.000 0.242 9 I C 2.482 178.542 176.117 -0.095 0.000 1.088 9 I CA 0.934 62.145 61.300 -0.147 0.000 1.357 9 I CB -0.527 37.396 38.000 -0.127 0.000 1.051 9 I HN 0.359 nan 8.210 nan 0.000 0.409 10 L N 0.877 122.052 121.223 -0.080 0.000 2.079 10 L HA -0.256 4.084 4.340 0.001 0.000 0.210 10 L C 2.392 179.204 176.870 -0.097 0.000 1.081 10 L CA 2.040 56.843 54.840 -0.063 0.000 0.752 10 L CB -0.832 41.190 42.059 -0.063 0.000 0.896 10 L HN 0.402 nan 8.230 nan 0.000 0.433 11 Q N -0.748 118.929 119.800 -0.205 0.000 2.119 11 Q HA -0.169 4.172 4.340 0.001 0.000 0.201 11 Q C 2.026 177.974 176.000 -0.087 0.000 0.972 11 Q CA 1.383 56.993 55.803 -0.323 0.000 0.847 11 Q CB 0.147 28.331 28.738 -0.924 0.000 0.903 11 Q HN 0.518 nan 8.270 nan 0.000 0.433 12 E N 0.203 120.366 120.200 -0.061 0.000 2.060 12 E HA -0.046 4.305 4.350 0.001 0.000 0.189 12 E C 1.298 177.921 176.600 0.039 0.000 0.974 12 E CA 1.115 57.549 56.400 0.056 0.000 0.808 12 E CB -0.042 29.662 29.700 0.006 0.000 0.768 12 E HN 0.381 nan 8.360 nan 0.000 0.453 16 K N 1.032 121.429 120.400 -0.006 0.000 2.118 16 K HA 0.384 4.705 4.320 0.001 0.000 0.254 16 K C -0.261 176.334 176.600 -0.008 0.000 0.961 16 K CA -0.857 55.408 56.287 -0.036 0.000 0.876 16 K CB 1.145 33.594 32.500 -0.084 0.000 1.077 16 K HN 0.074 nan 8.250 nan 0.000 0.440 17 N N 3.501 122.177 118.700 -0.040 0.000 2.438 17 N HA 0.000 4.741 4.740 0.001 0.000 0.267 17 N C -1.715 173.801 175.510 0.010 0.000 1.222 17 N CA -1.303 51.736 53.050 -0.018 0.000 0.930 17 N CB 0.897 39.365 38.487 -0.032 0.000 1.083 17 N HN 0.343 nan 8.380 nan 0.000 0.476 18 P HA -0.150 nan 4.420 nan 0.000 0.215 18 P C 0.880 178.255 177.300 0.124 0.000 1.153 18 P CA 1.256 64.450 63.100 0.157 0.000 0.853 18 P CB 0.195 31.951 31.700 0.094 0.000 0.788 19 A N 0.629 123.484 122.820 0.058 0.000 1.855 19 A HA -0.163 4.158 4.320 0.001 0.000 0.215 19 A C 2.458 180.052 177.584 0.016 0.000 1.191 19 A CA 1.972 54.036 52.037 0.045 0.000 0.613 19 A CB -1.275 17.743 19.000 0.030 0.000 0.829 19 A HN 0.126 nan 8.150 nan 0.000 0.442 20 K N -0.543 119.850 120.400 -0.011 0.000 2.057 20 K HA -0.092 4.229 4.320 0.001 0.000 0.207 20 K C 1.949 178.504 176.600 -0.076 0.000 1.049 20 K CA 1.720 57.988 56.287 -0.032 0.000 0.931 20 K CB -0.127 32.352 32.500 -0.035 0.000 0.714 20 K HN 0.413 nan 8.250 nan 0.000 0.440 21 S N -1.049 114.532 115.700 -0.198 0.000 2.492 21 S HA 0.064 4.535 4.470 0.001 0.000 0.218 21 S C 0.207 174.452 174.600 -0.593 0.000 1.016 21 S CA 0.137 58.070 58.200 -0.446 0.000 0.916 21 S CB 0.234 62.877 63.200 -0.929 0.000 0.791 21 S HN 0.340 nan 8.310 nan 0.000 0.513 22 Y N -0.595 119.749 120.300 0.074 0.000 2.672 22 Y HA 0.389 4.940 4.550 0.001 0.000 0.252 22 Y C 1.837 177.772 175.900 0.058 0.000 1.132 22 Y CA -0.639 57.502 58.100 0.067 0.000 1.228 22 Y CB -0.196 38.267 38.460 0.006 0.000 1.310 22 Y HN 0.194 nan 8.280 nan 0.000 0.549 23 G N 0.447 109.320 108.800 0.122 0.000 2.813 23 G HA2 0.328 4.289 3.960 0.001 0.000 0.209 23 G HA3 0.328 4.289 3.960 0.001 0.000 0.209 23 G C 0.611 175.508 174.900 -0.004 0.000 1.150 23 G CA 0.674 45.819 45.100 0.075 0.000 0.785 23 G HN 0.284 nan 8.290 nan 0.000 0.535 24 A N -0.815 121.943 122.820 -0.103 0.000 3.330 24 A HA 0.505 4.825 4.320 0.001 0.000 0.256 24 A C -1.553 175.729 177.584 -0.504 0.000 1.185 24 A CA -0.506 51.206 52.037 -0.542 0.000 0.940 24 A CB -0.158 18.322 19.000 -0.866 0.000 1.397 24 A HN 0.223 nan 8.150 nan 0.000 0.678 25 Y N 0.899 121.117 120.300 -0.137 0.000 2.361 25 Y HA 0.530 5.080 4.550 0.001 0.000 0.337 25 Y C 0.825 176.825 175.900 0.168 0.000 0.965 25 Y CA 0.563 58.677 58.100 0.023 0.000 1.091 25 Y CB 1.454 39.946 38.460 0.053 0.000 1.182 25 Y HN 1.664 nan 8.280 nan 0.000 0.450 26 G N 2.812 111.583 108.800 -0.047 0.000 2.574 26 G HA2 -0.328 3.633 3.960 0.001 0.000 0.282 26 G HA3 -0.328 3.633 3.960 0.001 0.000 0.282 26 G C 0.571 175.569 174.900 0.164 0.000 1.257 26 G CA 0.114 45.211 45.100 -0.005 0.000 0.956 26 G HN 0.885 nan 8.290 nan 0.000 0.560 27 c N 0.056 118.712 118.600 0.093 0.000 2.906 27 c HA 0.354 4.924 4.570 0.001 0.000 0.274 27 c C 1.991 176.162 174.090 0.136 0.000 1.257 27 c CA 0.819 57.203 56.329 0.090 0.000 1.695 27 c CB -1.252 41.284 42.510 0.044 0.000 1.958 27 c HN 0.618 nan 8.230 nan 0.000 0.619 28 N N -1.315 117.489 118.700 0.174 0.000 2.218 28 N HA 0.094 4.835 4.740 0.001 0.000 0.224 28 N C -0.229 175.383 175.510 0.169 0.000 1.248 28 N CA 0.079 53.225 53.050 0.160 0.000 0.875 28 N CB 0.067 38.662 38.487 0.179 0.000 1.165 28 N HN 0.233 nan 8.380 nan 0.000 0.485 29 c N 2.192 120.929 118.600 0.229 0.000 2.416 29 c HA 0.817 5.387 4.570 0.001 0.000 0.355 29 c C 1.167 175.392 174.090 0.224 0.000 1.211 29 c CA -0.168 56.301 56.329 0.232 0.000 1.699 29 c CB -1.097 41.606 42.510 0.322 0.000 2.310 29 c HN 0.608 nan 8.230 nan 0.000 0.539 30 G N 1.750 110.656 108.800 0.178 0.000 2.339 30 G HA2 0.254 4.215 3.960 0.001 0.000 0.275 30 G HA3 0.254 4.215 3.960 0.001 0.000 0.275 30 G C -0.410 174.575 174.900 0.143 0.000 1.323 30 G CA 0.087 45.285 45.100 0.162 0.000 0.927 30 G HN 1.188 nan 8.290 nan 0.000 0.486 31 V N -1.321 118.677 119.914 0.140 0.000 2.933 31 V HA 0.644 4.765 4.120 0.001 0.000 0.374 31 V C 0.442 176.600 176.094 0.107 0.000 1.321 31 V CA -0.180 62.188 62.300 0.113 0.000 1.290 31 V CB -0.296 31.587 31.823 0.099 0.000 1.346 31 V HN 0.572 nan 8.190 nan 0.000 0.560 32 L N 1.915 123.210 121.223 0.120 0.000 3.186 32 L HA 0.725 5.066 4.340 0.001 0.000 0.292 32 L C 1.184 178.093 176.870 0.065 0.000 1.303 32 L CA 0.080 54.975 54.840 0.093 0.000 0.940 32 L CB 0.159 42.284 42.059 0.109 0.000 1.358 32 L HN 0.622 nan 8.230 nan 0.000 0.581 33 G N 1.218 110.050 108.800 0.053 0.000 2.692 33 G HA2 -0.256 3.704 3.960 0.001 0.000 0.248 33 G HA3 -0.256 3.704 3.960 0.001 0.000 0.248 33 G C -0.115 174.802 174.900 0.029 0.000 1.340 33 G CA -0.342 44.774 45.100 0.027 0.000 0.896 33 G HN 0.415 nan 8.290 nan 0.000 0.570 34 R N -0.387 120.117 120.500 0.007 0.000 2.606 34 R HA 0.742 5.083 4.340 0.001 0.000 0.249 34 R C 0.613 176.960 176.300 0.078 0.000 1.127 34 R CA -0.026 56.093 56.100 0.031 0.000 1.133 34 R CB 1.131 31.395 30.300 -0.059 0.000 1.243 34 R HN 1.662 nan 8.270 nan 0.000 0.558 35 G N -1.615 107.275 108.800 0.150 0.000 2.356 35 G HA2 0.338 4.298 3.960 0.001 0.000 0.294 35 G HA3 0.338 4.298 3.960 0.001 0.000 0.294 35 G C -1.606 173.369 174.900 0.124 0.000 1.423 35 G CA -0.667 44.500 45.100 0.111 0.000 0.806 35 G HN 0.576 nan 8.290 nan 0.000 0.527 36 Q N 0.936 120.764 119.800 0.047 0.000 2.244 36 Q HA 0.491 4.832 4.340 0.001 0.000 0.276 36 Q C -1.740 174.237 176.000 -0.038 0.000 1.122 36 Q CA -0.791 55.004 55.803 -0.013 0.000 0.920 36 Q CB -0.697 nan 28.738 nan 0.000 1.186 36 Q HN 0.604 nan 8.270 nan 0.000 0.393 37 P HA -0.049 nan 4.420 nan 0.000 0.261 37 P C -0.190 177.038 177.300 -0.121 0.000 1.173 37 P CA -0.010 63.038 63.100 -0.087 0.000 0.760 37 P CB 0.893 32.505 31.700 -0.147 0.000 0.783 38 K N 1.615 121.905 120.400 -0.182 0.000 2.243 38 K HA 0.010 4.330 4.320 0.001 0.000 0.201 38 K C 0.801 177.203 176.600 -0.330 0.000 1.051 38 K CA 1.206 57.294 56.287 -0.332 0.000 0.970 38 K CB -0.056 32.003 32.500 -0.736 0.000 0.755 38 K HN 0.703 nan 8.250 nan 0.000 0.465 39 D N -3.208 117.055 120.400 -0.229 0.000 2.809 39 D HA 0.150 4.790 4.640 0.001 0.000 0.336 39 D C 0.521 176.792 176.300 -0.049 0.000 1.367 39 D CA -0.025 53.902 54.000 -0.122 0.000 0.815 39 D CB 0.117 40.845 40.800 -0.121 0.000 1.381 39 D HN -0.165 nan 8.370 nan 0.000 0.471 40 A N -0.011 122.800 122.820 -0.015 0.000 1.892 40 A HA -0.157 4.163 4.320 0.001 0.000 0.218 40 A C 1.983 179.571 177.584 0.006 0.000 1.188 40 A CA 3.039 55.074 52.037 -0.003 0.000 0.631 40 A CB -1.464 17.543 19.000 0.011 0.000 0.822 40 A HN 0.644 nan 8.150 nan 0.000 0.447 41 T N -0.290 114.277 114.554 0.021 0.000 2.684 41 T HA -0.170 4.181 4.350 0.001 0.000 0.267 41 T C 1.776 176.491 174.700 0.025 0.000 1.036 41 T CA 1.587 63.686 62.100 -0.002 0.000 1.148 41 T CB -0.443 68.367 68.868 -0.096 0.000 0.863 41 T HN 0.533 nan 8.240 nan 0.000 0.436 42 D N 0.823 121.278 120.400 0.091 0.000 2.104 42 D HA -0.087 4.554 4.640 0.001 0.000 0.194 42 D C 2.403 178.756 176.300 0.087 0.000 0.994 42 D CA 1.062 55.136 54.000 0.123 0.000 0.830 42 D CB -0.111 40.715 40.800 0.043 0.000 0.959 42 D HN 0.302 nan 8.370 nan 0.000 0.452 43 R N -0.170 120.350 120.500 0.033 0.000 2.105 43 R HA -0.129 4.211 4.340 0.001 0.000 0.239 43 R C 2.693 179.043 176.300 0.082 0.000 1.135 43 R CA 1.176 57.296 56.100 0.033 0.000 0.967 43 R CB -0.724 29.556 30.300 -0.033 0.000 0.861 43 R HN 0.313 nan 8.270 nan 0.000 0.442 44 c N 0.042 118.662 118.600 0.033 0.000 2.393 44 c HA -0.189 4.381 4.570 0.001 0.000 0.276 44 c C 2.993 177.100 174.090 0.028 0.000 1.215 44 c CA 0.528 56.858 56.329 0.001 0.000 1.743 44 c CB -0.946 41.523 42.510 -0.069 0.000 2.044 44 c HN 0.619 nan 8.230 nan 0.000 0.464 45 c N -0.889 117.737 118.600 0.043 0.000 2.422 45 c HA -0.120 4.450 4.570 0.001 0.000 0.279 45 c C 2.490 176.638 174.090 0.098 0.000 1.305 45 c CA 0.918 57.290 56.329 0.071 0.000 1.757 45 c CB -1.766 40.801 42.510 0.094 0.000 1.962 45 c HN 0.731 nan 8.230 nan 0.000 0.499 46 Y N 1.591 121.894 120.300 0.005 0.000 2.145 46 Y HA -0.181 4.370 4.550 0.000 0.000 0.286 46 Y C 2.343 178.231 175.900 -0.020 0.000 1.145 46 Y CA 1.825 59.921 58.100 -0.006 0.000 1.148 46 Y CB -0.284 38.173 38.460 -0.006 0.000 0.981 46 Y HN 0.109 nan 8.280 nan 0.000 0.507 47 V N 0.432 120.464 119.914 0.197 0.000 2.358 47 V HA -0.322 3.799 4.120 0.001 0.000 0.246 47 V C 2.416 178.500 176.094 -0.018 0.000 1.047 47 V CA 2.321 64.678 62.300 0.096 0.000 1.035 47 V CB -0.999 30.891 31.823 0.111 0.000 0.658 47 V HN 0.605 nan 8.190 nan 0.000 0.452 48 H N 0.627 119.606 119.070 -0.152 0.000 2.319 48 H HA -0.183 4.374 4.556 0.000 0.000 0.299 48 H C 2.429 177.500 175.328 -0.429 0.000 1.092 48 H CA 1.949 57.826 56.048 -0.286 0.000 1.302 48 H CB 0.227 29.805 29.762 -0.307 0.000 1.373 48 H HN 0.375 nan 8.280 nan 0.000 0.497 49 K N -0.163 119.984 120.400 -0.422 0.000 2.057 49 K HA -0.111 4.209 4.320 0.001 0.000 0.207 49 K C 2.487 178.907 176.600 -0.299 0.000 1.049 49 K CA 1.270 57.289 56.287 -0.448 0.000 0.931 49 K CB -0.073 32.257 32.500 -0.284 0.000 0.714 49 K HN 0.303 nan 8.250 nan 0.000 0.440 50 c N 0.322 118.750 118.600 -0.286 0.000 2.419 50 c HA -0.124 4.447 4.570 0.001 0.000 0.281 50 c C 2.951 176.978 174.090 -0.104 0.000 1.336 50 c CA 0.118 56.328 56.329 -0.198 0.000 1.770 50 c CB -0.923 41.465 42.510 -0.204 0.000 1.929 50 c HN 0.653 nan 8.230 nan 0.000 0.509 51 c N -0.329 118.201 118.600 -0.117 0.000 2.446 51 c HA -0.098 4.472 4.570 0.001 0.000 0.277 51 c C 2.606 176.736 174.090 0.067 0.000 1.275 51 c CA 0.888 57.198 56.329 -0.032 0.000 1.727 51 c CB -1.401 41.095 42.510 -0.024 0.000 2.010 51 c HN 0.642 nan 8.230 nan 0.000 0.486 52 Y N 1.485 121.685 120.300 -0.167 0.000 2.114 52 Y HA 0.000 4.550 4.550 0.000 0.000 0.284 52 Y C 1.872 177.711 175.900 -0.101 0.000 1.143 52 Y CA 0.881 58.891 58.100 -0.150 0.000 1.135 52 Y CB -1.229 37.109 38.460 -0.203 0.000 0.980 52 Y HN 0.428 nan 8.280 nan 0.000 0.499 58 L N 3.006 124.229 121.223 0.000 0.000 2.543 58 L HA 0.028 4.369 4.340 0.001 0.000 0.285 58 L C 0.555 177.410 176.870 -0.026 0.000 1.236 58 L CA 1.290 56.117 54.840 -0.021 0.000 0.871 58 L CB 0.125 42.153 42.059 -0.052 0.000 1.121 58 L HN 0.280 nan 8.230 nan 0.000 0.501 59 T N -0.415 114.124 114.554 -0.026 0.000 2.892 59 T HA 0.684 5.034 4.350 0.001 0.000 0.311 59 T C 0.506 175.191 174.700 -0.024 0.000 1.033 59 T CA -0.128 61.959 62.100 -0.022 0.000 0.991 59 T CB 1.457 70.316 68.868 -0.015 0.000 0.981 59 T HN 1.025 nan 8.240 nan 0.000 0.457 60 G N 2.124 110.908 108.800 -0.027 0.000 3.349 60 G HA2 -0.260 3.701 3.960 0.001 0.000 0.202 60 G HA3 -0.260 3.701 3.960 0.001 0.000 0.202 60 G C 0.740 175.621 174.900 -0.031 0.000 1.588 60 G CA 0.139 45.224 45.100 -0.024 0.000 1.198 60 G HN 1.624 nan 8.290 nan 0.000 0.588 68 P HA -0.123 nan 4.420 nan 0.000 0.218 68 P C 1.197 178.374 177.300 -0.205 0.000 1.148 68 P CA 1.126 63.982 63.100 -0.406 0.000 0.822 68 P CB 0.432 31.492 31.700 -1.066 0.000 0.784 69 K N -0.629 119.692 120.400 -0.131 0.000 2.186 69 K HA -0.054 4.266 4.320 0.001 0.000 0.202 69 K C 1.502 178.091 176.600 -0.018 0.000 1.052 69 K CA 0.998 57.264 56.287 -0.034 0.000 0.965 69 K CB 0.140 32.633 32.500 -0.012 0.000 0.746 69 K HN -0.103 nan 8.250 nan 0.000 0.457 70 K N 0.248 120.630 120.400 -0.029 0.000 2.350 70 K HA 0.090 4.411 4.320 0.001 0.000 0.196 70 K C -0.255 176.337 176.600 -0.013 0.000 1.084 70 K CA 0.222 56.499 56.287 -0.018 0.000 0.967 70 K CB 0.201 32.691 32.500 -0.016 0.000 0.950 70 K HN 0.056 nan 8.250 nan 0.000 0.512 71 D N 2.919 123.315 120.400 -0.007 0.000 2.358 71 D HA 0.061 4.702 4.640 0.001 0.000 0.258 71 D C 0.075 176.402 176.300 0.045 0.000 1.223 71 D CA 0.334 54.346 54.000 0.020 0.000 0.886 71 D CB 0.613 41.429 40.800 0.027 0.000 1.120 71 D HN -0.086 nan 8.370 nan 0.000 0.482 72 R N 2.177 122.685 120.500 0.012 0.000 2.410 72 R HA 0.402 4.742 4.340 0.001 0.000 0.288 72 R C -0.300 176.027 176.300 0.044 0.000 1.051 72 R CA -0.646 55.422 56.100 -0.054 0.000 1.021 72 R CB 0.829 31.088 30.300 -0.070 0.000 1.032 72 R HN 0.453 nan 8.270 nan 0.000 0.481 73 Y N -1.711 118.623 120.300 0.057 0.000 2.634 73 Y HA 0.665 5.216 4.550 0.001 0.000 0.340 73 Y C -0.637 175.336 175.900 0.121 0.000 1.058 73 Y CA -1.474 56.670 58.100 0.073 0.000 1.081 73 Y CB 1.171 39.672 38.460 0.069 0.000 1.295 73 Y HN 0.542 nan 8.280 nan 0.000 0.487 74 S N 0.775 116.691 115.700 0.360 0.000 2.532 74 S HA 0.826 5.296 4.470 0.001 0.000 0.301 74 S C -1.399 173.445 174.600 0.407 0.000 1.083 74 S CA -0.567 57.787 58.200 0.256 0.000 1.025 74 S CB 1.499 64.764 63.200 0.108 0.000 1.056 74 S HN 1.116 nan 8.310 nan 0.000 0.494 75 Y N -1.214 119.190 120.300 0.173 0.000 2.655 75 Y HA 0.842 5.392 4.550 -0.000 0.000 0.336 75 Y C -0.904 175.080 175.900 0.139 0.000 1.154 75 Y CA -1.161 57.042 58.100 0.171 0.000 1.055 75 Y CB 0.820 39.418 38.460 0.229 0.000 1.295 75 Y HN 0.610 nan 8.280 nan 0.000 0.465 76 S N 0.927 116.742 115.700 0.192 0.000 2.578 76 S HA 0.233 4.704 4.470 0.001 0.000 0.301 76 S C -1.067 173.734 174.600 0.334 0.000 1.091 76 S CA -0.728 57.539 58.200 0.113 0.000 1.032 76 S CB 1.168 64.431 63.200 0.106 0.000 1.064 76 S HN 0.924 nan 8.310 nan 0.000 0.508 77 W N 2.417 123.722 121.300 0.007 0.000 2.991 77 W HA 0.225 4.886 4.660 0.001 0.000 0.391 77 W C -0.518 176.024 176.519 0.039 0.000 1.054 77 W CA -0.564 56.822 57.345 0.068 0.000 1.856 77 W CB 0.223 29.704 29.460 0.036 0.000 1.132 77 W HN 0.573 nan 8.180 nan 0.000 0.601 78 K N 2.485 122.905 120.400 0.033 0.000 2.511 78 K HA -0.145 4.176 4.320 0.001 0.000 0.277 78 K C 0.109 176.577 176.600 -0.220 0.000 1.025 78 K CA 1.046 57.280 56.287 -0.088 0.000 1.112 78 K CB 0.077 32.561 32.500 -0.026 0.000 0.859 78 K HN 0.096 nan 8.250 nan 0.000 0.485 79 D N 3.058 123.299 120.400 -0.266 0.000 2.772 79 D HA -0.180 4.461 4.640 0.001 0.000 0.233 79 D C -0.679 175.335 176.300 -0.476 0.000 1.143 79 D CA 1.040 54.868 54.000 -0.286 0.000 0.700 79 D CB -0.852 39.845 40.800 -0.171 0.000 1.076 79 D HN 0.734 nan 8.370 nan 0.000 0.430 80 K N -1.272 118.580 120.400 -0.915 0.000 3.156 80 K HA -0.217 4.103 4.320 0.001 0.000 0.266 80 K C -0.527 175.371 176.600 -1.169 0.000 0.966 80 K CA 1.242 56.554 56.287 -1.624 0.000 0.719 80 K CB -1.460 30.541 32.500 -0.832 0.000 1.333 80 K HN 0.315 nan 8.250 nan 0.000 0.468 81 T N 0.460 114.574 114.554 -0.733 0.000 2.952 81 T HA 0.463 4.814 4.350 0.001 0.000 0.305 81 T C 0.057 174.903 174.700 0.243 0.000 1.064 81 T CA -0.760 61.269 62.100 -0.118 0.000 1.008 81 T CB 1.546 70.367 68.868 -0.079 0.000 1.078 81 T HN 0.146 nan 8.240 nan 0.000 0.459 82 I N 2.875 123.684 120.570 0.398 0.000 2.337 82 I HA 0.328 4.499 4.170 0.001 0.000 0.291 82 I C -0.357 175.916 176.117 0.260 0.000 1.046 82 I CA -0.561 60.998 61.300 0.433 0.000 1.324 82 I CB 0.672 38.826 38.000 0.256 0.000 1.409 82 I HN 0.235 nan 8.210 nan 0.000 0.494 83 V N 6.281 126.372 119.914 0.295 0.000 2.357 83 V HA 0.236 4.356 4.120 0.001 0.000 0.284 83 V C 0.016 176.241 176.094 0.219 0.000 1.018 83 V CA -0.654 61.759 62.300 0.189 0.000 0.841 83 V CB 1.330 33.237 31.823 0.139 0.000 0.991 83 V HN 0.799 nan 8.190 nan 0.000 0.437 84 c N 3.892 122.577 118.600 0.141 0.000 2.527 84 c HA 0.638 5.208 4.570 0.001 0.000 0.396 84 c C 1.334 175.485 174.090 0.100 0.000 1.289 84 c CA 0.078 56.482 56.329 0.124 0.000 2.047 84 c CB 0.240 42.757 42.510 0.011 0.000 2.568 84 c HN 1.107 nan 8.230 nan 0.000 0.573 85 G N 2.282 111.152 108.800 0.118 0.000 4.552 85 G HA2 0.159 4.119 3.960 0.001 0.000 0.281 85 G HA3 0.159 4.119 3.960 0.001 0.000 0.281 85 G C -0.158 174.786 174.900 0.074 0.000 1.037 85 G CA -0.040 45.110 45.100 0.083 0.000 0.806 85 G HN 0.691 nan 8.290 nan 0.000 0.495 86 E N 0.400 120.639 120.200 0.066 0.000 2.290 86 E HA 0.206 4.556 4.350 0.001 0.000 0.277 86 E C 1.284 177.904 176.600 0.034 0.000 1.035 86 E CA 0.104 56.539 56.400 0.058 0.000 0.873 86 E CB 0.998 30.727 29.700 0.047 0.000 1.029 86 E HN 0.387 nan 8.360 nan 0.000 0.419 87 N N 3.579 122.300 118.700 0.036 0.000 2.494 87 N HA -0.128 4.613 4.740 0.001 0.000 0.182 87 N C 0.866 176.387 175.510 0.018 0.000 1.076 87 N CA 0.772 53.837 53.050 0.024 0.000 0.908 87 N CB -0.074 nan 38.487 nan 0.000 0.967 87 N HN 0.409 nan 8.380 nan 0.000 0.449 91 c N 0.338 118.926 118.600 -0.019 0.000 2.413 91 c HA -0.090 4.481 4.570 0.001 0.000 0.276 91 c C 2.350 176.414 174.090 -0.043 0.000 1.236 91 c CA 1.111 57.423 56.329 -0.028 0.000 1.735 91 c CB -1.318 41.178 42.510 -0.023 0.000 2.031 91 c HN 0.249 nan 8.230 nan 0.000 0.474 92 L N 1.098 122.304 121.223 -0.028 0.000 2.131 92 L HA -0.051 4.289 4.340 0.001 0.000 0.210 92 L C 2.435 179.227 176.870 -0.130 0.000 1.092 92 L CA 1.832 56.651 54.840 -0.035 0.000 0.759 92 L CB -0.843 41.241 42.059 0.043 0.000 0.903 92 L HN 0.335 nan 8.230 nan 0.000 0.435 93 K N 0.157 120.504 120.400 -0.088 0.000 2.031 93 K HA -0.172 4.148 4.320 0.001 0.000 0.205 93 K C 2.107 178.631 176.600 -0.127 0.000 1.049 93 K CA 1.442 57.666 56.287 -0.105 0.000 0.939 93 K CB -0.179 32.294 32.500 -0.046 0.000 0.717 93 K HN 0.321 nan 8.250 nan 0.000 0.438 94 E N -0.294 119.855 120.200 -0.085 0.000 2.153 94 E HA -0.174 4.177 4.350 0.001 0.000 0.194 94 E C 1.795 178.350 176.600 -0.075 0.000 0.988 94 E CA 0.922 57.285 56.400 -0.062 0.000 0.811 94 E CB -0.081 29.599 29.700 -0.034 0.000 0.746 94 E HN 0.261 nan 8.360 nan 0.000 0.466 95 L N 0.579 121.726 121.223 -0.126 0.000 2.027 95 L HA -0.133 4.208 4.340 0.001 0.000 0.206 95 L C 2.452 179.161 176.870 -0.268 0.000 1.074 95 L CA 1.858 56.617 54.840 -0.134 0.000 0.745 95 L CB -1.012 40.959 42.059 -0.146 0.000 0.898 95 L HN 0.341 nan 8.230 nan 0.000 0.433 96 c N 0.061 118.290 118.600 -0.619 0.000 2.425 96 c HA -0.109 4.461 4.570 0.001 0.000 0.277 96 c C 2.673 176.580 174.090 -0.306 0.000 1.280 96 c CA 0.914 56.741 56.329 -0.836 0.000 1.744 96 c CB -0.953 41.024 42.510 -0.888 0.000 1.989 96 c HN 0.619 nan 8.230 nan 0.000 0.491 97 E N -0.120 119.973 120.200 -0.178 0.000 2.106 97 E HA -0.130 4.221 4.350 0.001 0.000 0.192 97 E C 2.297 178.878 176.600 -0.032 0.000 0.984 97 E CA 1.370 57.721 56.400 -0.082 0.000 0.806 97 E CB -0.705 28.964 29.700 -0.052 0.000 0.750 97 E HN 0.763 nan 8.360 nan 0.000 0.458 98 c N 1.436 120.048 118.600 0.020 0.000 2.432 98 c HA -0.129 4.442 4.570 0.001 0.000 0.277 98 c C 2.259 176.426 174.090 0.127 0.000 1.249 98 c CA 0.735 57.141 56.329 0.127 0.000 1.725 98 c CB -0.729 41.936 42.510 0.258 0.000 2.028 98 c HN 0.398 nan 8.230 nan 0.000 0.477 99 D N 0.512 120.982 120.400 0.116 0.000 2.117 99 D HA -0.128 4.512 4.640 0.001 0.000 0.198 99 D C 2.142 178.358 176.300 -0.140 0.000 0.982 99 D CA 1.085 55.084 54.000 -0.002 0.000 0.828 99 D CB -0.523 40.355 40.800 0.130 0.000 0.967 99 D HN 0.550 nan 8.370 nan 0.000 0.464 100 K N 0.848 121.180 120.400 -0.113 0.000 2.057 100 K HA -0.114 4.207 4.320 0.001 0.000 0.207 100 K C 2.013 178.555 176.600 -0.097 0.000 1.049 100 K CA 1.351 57.571 56.287 -0.112 0.000 0.931 100 K CB -0.067 32.386 32.500 -0.078 0.000 0.714 100 K HN 0.022 nan 8.250 nan 0.000 0.440 101 A N 0.866 123.637 122.820 -0.081 0.000 1.908 101 A HA -0.143 4.178 4.320 0.001 0.000 0.218 101 A C 2.248 179.760 177.584 -0.120 0.000 1.181 101 A CA 1.801 53.796 52.037 -0.071 0.000 0.627 101 A CB -0.805 18.174 19.000 -0.035 0.000 0.818 101 A HN 0.269 nan 8.150 nan 0.000 0.445 102 V N -0.573 119.212 119.914 -0.215 0.000 2.591 102 V HA -0.014 4.106 4.120 0.001 0.000 0.249 102 V C 2.710 178.625 176.094 -0.298 0.000 1.053 102 V CA 1.843 63.959 62.300 -0.307 0.000 1.068 102 V CB -0.503 30.949 31.823 -0.617 0.000 0.689 102 V HN 0.594 nan 8.190 nan 0.000 0.462 103 A N 0.033 122.693 122.820 -0.266 0.000 1.898 103 A HA -0.122 4.198 4.320 0.001 0.000 0.216 103 A C 2.079 179.573 177.584 -0.151 0.000 1.181 103 A CA 2.043 53.945 52.037 -0.226 0.000 0.620 103 A CB -0.510 18.381 19.000 -0.182 0.000 0.819 103 A HN 0.569 nan 8.150 nan 0.000 0.442 104 I N -1.102 119.408 120.570 -0.101 0.000 2.286 104 I HA -0.240 3.930 4.170 0.001 0.000 0.245 104 I C 2.656 178.736 176.117 -0.061 0.000 1.104 104 I CA 1.013 62.283 61.300 -0.051 0.000 1.397 104 I CB -0.392 37.594 38.000 -0.023 0.000 1.072 104 I HN 0.540 nan 8.210 nan 0.000 0.417 105 c N 1.282 119.831 118.600 -0.086 0.000 2.429 105 c HA -0.109 4.461 4.570 0.001 0.000 0.277 105 c C 2.749 176.785 174.090 -0.090 0.000 1.262 105 c CA 0.721 57.005 56.329 -0.074 0.000 1.733 105 c CB -0.959 41.505 42.510 -0.077 0.000 2.010 105 c HN 0.403 nan 8.230 nan 0.000 0.483 106 L N 0.477 121.602 121.223 -0.164 0.000 2.083 106 L HA -0.110 4.230 4.340 0.001 0.000 0.209 106 L C 3.071 179.887 176.870 -0.089 0.000 1.083 106 L CA 1.576 56.292 54.840 -0.207 0.000 0.752 106 L CB -0.882 40.870 42.059 -0.512 0.000 0.899 106 L HN 0.390 nan 8.230 nan 0.000 0.433 107 R N 0.950 121.404 120.500 -0.076 0.000 2.062 107 R HA -0.172 4.168 4.340 0.001 0.000 0.231 107 R C 1.976 178.278 176.300 0.003 0.000 1.136 107 R CA 1.707 57.795 56.100 -0.020 0.000 0.948 107 R CB -0.235 30.061 30.300 -0.007 0.000 0.845 107 R HN 0.426 nan 8.270 nan 0.000 0.430 108 E N 0.133 120.330 120.200 -0.004 0.000 2.219 108 E HA -0.154 4.197 4.350 0.001 0.000 0.198 108 E C 0.803 177.415 176.600 0.019 0.000 0.998 108 E CA 0.949 57.353 56.400 0.007 0.000 0.818 108 E CB -0.055 29.644 29.700 -0.001 0.000 0.741 108 E HN 0.412 nan 8.360 nan 0.000 0.477 109 N N 0.236 118.952 118.700 0.025 0.000 2.273 109 N HA 0.103 4.844 4.740 0.001 0.000 0.231 109 N C 1.118 176.687 175.510 0.099 0.000 1.134 109 N CA 0.039 53.120 53.050 0.051 0.000 0.856 109 N CB 0.590 39.101 38.487 0.040 0.000 1.068 109 N HN 0.155 nan 8.380 nan 0.000 0.510 110 L N 0.163 121.441 121.223 0.091 0.000 2.191 110 L HA -0.056 4.285 4.340 0.001 0.000 0.212 110 L C 2.407 179.356 176.870 0.131 0.000 1.103 110 L CA 1.062 55.972 54.840 0.116 0.000 0.769 110 L CB -0.444 41.644 42.059 0.047 0.000 0.908 110 L HN 0.208 nan 8.230 nan 0.000 0.438 111 G N -0.643 108.214 108.800 0.094 0.000 2.462 111 G HA2 -0.252 3.708 3.960 0.001 0.000 0.220 111 G HA3 -0.252 3.708 3.960 0.001 0.000 0.220 111 G C 1.449 176.415 174.900 0.110 0.000 1.121 111 G CA 1.352 46.504 45.100 0.087 0.000 0.758 111 G HN 0.472 nan 8.290 nan 0.000 0.559 112 T N -3.820 110.813 114.554 0.131 0.000 3.085 112 T HA 0.252 4.603 4.350 0.001 0.000 0.264 112 T C 0.455 175.271 174.700 0.195 0.000 1.019 112 T CA -0.790 61.393 62.100 0.138 0.000 0.910 112 T CB -0.202 68.727 68.868 0.102 0.000 1.059 112 T HN 0.129 nan 8.240 nan 0.000 0.542 113 Y N 3.340 123.704 120.300 0.108 0.000 2.729 113 Y HA 0.344 4.895 4.550 0.001 0.000 0.331 113 Y C 0.012 176.041 175.900 0.216 0.000 1.208 113 Y CA -0.437 57.748 58.100 0.141 0.000 1.521 113 Y CB 0.203 38.693 38.460 0.050 0.000 1.233 113 Y HN 0.179 nan 8.280 nan 0.000 0.539 114 N N 5.892 124.601 118.700 0.015 0.000 2.524 114 N HA 0.155 4.895 4.740 0.001 0.000 0.261 114 N C 0.093 175.605 175.510 0.003 0.000 0.998 114 N CA -0.467 52.642 53.050 0.097 0.000 0.915 114 N CB 1.134 39.708 38.487 0.146 0.000 1.187 114 N HN 0.746 nan 8.380 nan 0.000 0.507 115 K N 1.421 121.874 120.400 0.089 0.000 2.286 115 K HA -0.160 4.160 4.320 0.001 0.000 0.203 115 K C 1.537 178.092 176.600 -0.075 0.000 1.045 115 K CA 0.747 57.095 56.287 0.100 0.000 0.935 115 K CB 0.261 32.854 32.500 0.155 0.000 0.737 115 K HN 0.414 nan 8.250 nan 0.000 0.460 116 K N 0.969 121.261 120.400 -0.179 0.000 2.360 116 K HA -0.183 4.137 4.320 0.001 0.000 0.201 116 K C 0.765 177.084 176.600 -0.468 0.000 1.046 116 K CA 1.507 57.598 56.287 -0.327 0.000 0.940 116 K CB -0.059 32.186 32.500 -0.425 0.000 0.748 116 K HN 0.349 nan 8.250 nan 0.000 0.465 117 Y N 0.731 120.813 120.300 -0.364 0.000 2.466 117 Y HA 0.166 4.717 4.550 0.001 0.000 0.272 117 Y C 0.880 176.473 175.900 -0.511 0.000 1.169 117 Y CA -0.477 57.286 58.100 -0.562 0.000 1.285 117 Y CB 0.421 38.243 38.460 -1.063 0.000 1.078 117 Y HN -0.120 nan 8.280 nan 0.000 0.523 118 R N 0.487 120.856 120.500 -0.219 0.000 2.637 118 R HA 0.294 4.634 4.340 0.001 0.000 0.269 118 R C -1.196 175.024 176.300 -0.133 0.000 1.089 118 R CA -0.193 55.804 56.100 -0.170 0.000 1.177 118 R CB 0.523 30.765 30.300 -0.096 0.000 1.091 118 R HN 0.155 nan 8.270 nan 0.000 0.540 119 Y N -2.888 117.291 120.300 -0.202 0.000 2.713 119 Y HA 0.325 4.875 4.550 0.001 0.000 0.335 119 Y C -0.386 175.341 175.900 -0.287 0.000 1.222 119 Y CA -1.037 56.885 58.100 -0.297 0.000 1.061 119 Y CB 0.778 39.154 38.460 -0.140 0.000 1.314 119 Y HN 0.486 nan 8.280 nan 0.000 0.453 120 H N 1.035 120.290 119.070 0.308 0.000 2.788 120 H HA 0.467 5.023 4.556 0.001 0.000 0.262 120 H C -0.551 174.967 175.328 0.316 0.000 0.968 120 H CA 0.461 56.632 56.048 0.204 0.000 1.218 120 H CB 1.219 31.044 29.762 0.104 0.000 1.443 120 H HN 0.453 nan 8.280 nan 0.000 0.478 121 L N 1.799 123.258 121.223 0.393 0.000 2.372 121 L HA 0.319 4.660 4.340 0.001 0.000 0.274 121 L C 0.174 176.955 176.870 -0.147 0.000 0.988 121 L CA -0.755 54.184 54.840 0.164 0.000 0.833 121 L CB 2.733 44.845 42.059 0.088 0.000 1.236 121 L HN -0.147 nan 8.230 nan 0.000 0.410 122 K N 3.762 123.888 120.400 -0.456 0.000 2.491 122 K HA 0.158 4.478 4.320 0.001 0.000 0.279 122 K C -2.132 174.162 176.600 -0.509 0.000 1.026 122 K CA -0.828 54.844 56.287 -1.024 0.000 1.070 122 K CB 0.585 32.727 32.500 -0.596 0.000 0.887 122 K HN 0.270 nan 8.250 nan 0.000 0.481 126 c N 4.095 122.671 118.600 -0.040 0.000 2.432 126 c HA 0.552 5.123 4.570 0.001 0.000 0.334 126 c C 0.539 174.624 174.090 -0.008 0.000 1.155 126 c CA -1.433 54.883 56.329 -0.023 0.000 1.335 126 c CB 0.887 43.385 42.510 -0.020 0.000 1.964 126 c HN 1.058 nan 8.230 nan 0.000 0.444 130 A N 2.828 125.703 122.820 0.092 0.000 2.520 130 A HA 0.454 4.774 4.320 0.001 0.000 0.245 130 A C 0.157 177.842 177.584 0.168 0.000 1.072 130 A CA 0.015 52.162 52.037 0.183 0.000 0.761 130 A CB -0.100 19.101 19.000 0.334 0.000 1.004 130 A HN 0.747 nan 8.150 nan 0.000 0.499 131 D N 2.615 123.113 120.400 0.163 0.000 2.390 131 D HA 0.183 4.823 4.640 0.001 0.000 0.236 131 D C -2.033 174.356 176.300 0.147 0.000 1.189 131 D CA -0.207 53.867 54.000 0.124 0.000 0.887 131 D CB -0.226 40.629 40.800 0.091 0.000 1.198 131 D HN 0.317 nan 8.370 nan 0.000 0.444 132 P HA -0.001 nan 4.420 nan 0.000 0.269 132 P C -0.032 177.302 177.300 0.056 0.000 1.217 132 P CA -0.226 62.904 63.100 0.049 0.000 0.783 132 P CB 0.527 32.246 31.700 0.032 0.000 0.898 133 c N 0.000 118.599 118.600 -0.001 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.316 56.329 -0.022 0.000 1.963 133 c CB 0.000 42.460 42.510 -0.083 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568