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 3f8b_1_B DATA FIRST_RESID 5 DATA SEQUENCE PKEMLRAQTN VILLNVLKQG DNYVYGIIKQ VKEASNGEME LNEATLYTIF DATA SEQUENCE KRLEKDGIIS SYWGDESQGG RRKYYRLTEI GHENMRLAFE SWSRVDKIIE DATA SEQUENCE NLEAN 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.289 177.300 -0.019 0.000 1.155 5 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 5 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 6 K N 0.550 120.939 120.400 -0.018 0.000 2.089 6 K HA -0.215 4.104 4.320 -0.001 0.000 0.210 6 K C 1.367 177.955 176.600 -0.020 0.000 1.048 6 K CA 1.383 57.657 56.287 -0.021 0.000 0.926 6 K CB 0.153 32.642 32.500 -0.018 0.000 0.714 6 K HN 0.494 nan 8.250 nan 0.000 0.448 7 E N 0.530 120.723 120.200 -0.012 0.000 2.118 7 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 7 E C 1.910 178.503 176.600 -0.012 0.000 0.992 7 E CA 1.189 57.585 56.400 -0.006 0.000 0.804 7 E CB -0.173 29.529 29.700 0.004 0.000 0.741 7 E HN 0.410 nan 8.360 nan 0.000 0.458 8 M N 0.151 119.740 119.600 -0.019 0.000 2.288 8 M HA -0.072 4.407 4.480 -0.001 0.000 0.266 8 M C 1.985 178.256 176.300 -0.048 0.000 1.072 8 M CA 0.752 56.032 55.300 -0.035 0.000 1.132 8 M CB 0.164 32.742 32.600 -0.036 0.000 1.386 8 M HN 0.049 nan 8.290 nan 0.000 0.432 9 L N 0.618 121.816 121.223 -0.042 0.000 2.056 9 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 9 L C 2.411 179.250 176.870 -0.052 0.000 1.078 9 L CA 1.852 56.663 54.840 -0.048 0.000 0.749 9 L CB -1.026 41.008 42.059 -0.042 0.000 0.901 9 L HN 0.364 nan 8.230 nan 0.000 0.433 10 R N 0.438 120.912 120.500 -0.044 0.000 2.075 10 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 10 R C 2.192 178.466 176.300 -0.043 0.000 1.126 10 R CA 1.806 57.879 56.100 -0.044 0.000 0.963 10 R CB -0.643 29.637 30.300 -0.032 0.000 0.858 10 R HN 0.338 nan 8.270 nan 0.000 0.435 11 A N 0.341 123.138 122.820 -0.038 0.000 1.933 11 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 11 A C 2.084 179.628 177.584 -0.067 0.000 1.175 11 A CA 1.624 53.637 52.037 -0.040 0.000 0.628 11 A CB -0.494 18.483 19.000 -0.037 0.000 0.814 11 A HN 0.566 nan 8.150 nan 0.000 0.444 12 Q N -1.040 118.713 119.800 -0.078 0.000 2.079 12 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 12 Q C 2.154 178.110 176.000 -0.072 0.000 0.974 12 Q CA 1.811 57.562 55.803 -0.088 0.000 0.840 12 Q CB -0.369 28.317 28.738 -0.086 0.000 0.898 12 Q HN 0.654 nan 8.270 nan 0.000 0.430 13 T N 0.947 115.460 114.554 -0.068 0.000 2.746 13 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 13 T C 1.565 176.227 174.700 -0.062 0.000 1.039 13 T CA 1.476 63.532 62.100 -0.073 0.000 1.142 13 T CB -0.324 68.492 68.868 -0.088 0.000 0.866 13 T HN 0.264 nan 8.240 nan 0.000 0.444 14 N N 0.738 119.409 118.700 -0.049 0.000 2.069 14 N HA -0.091 4.648 4.740 -0.001 0.000 0.191 14 N C 1.795 177.297 175.510 -0.014 0.000 1.031 14 N CA 1.039 54.075 53.050 -0.024 0.000 0.852 14 N CB -0.572 37.909 38.487 -0.009 0.000 1.018 14 N HN 0.158 nan 8.380 nan 0.000 0.423 15 V N 0.196 120.094 119.914 -0.027 0.000 2.515 15 V HA -0.075 4.044 4.120 -0.001 0.000 0.250 15 V C 1.927 178.010 176.094 -0.019 0.000 1.058 15 V CA 1.202 63.489 62.300 -0.021 0.000 1.064 15 V CB -0.321 31.473 31.823 -0.048 0.000 0.675 15 V HN 0.333 nan 8.190 nan 0.000 0.461 16 I N -0.577 119.974 120.570 -0.032 0.000 2.202 16 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 16 I C 2.334 178.439 176.117 -0.020 0.000 1.091 16 I CA 1.641 62.923 61.300 -0.030 0.000 1.368 16 I CB -0.299 37.675 38.000 -0.044 0.000 1.058 16 I HN 0.262 nan 8.210 nan 0.000 0.410 17 L N 0.248 121.461 121.223 -0.018 0.000 2.042 17 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 17 L C 2.551 179.436 176.870 0.025 0.000 1.076 17 L CA 1.471 56.319 54.840 0.014 0.000 0.749 17 L CB -0.553 41.529 42.059 0.039 0.000 0.893 17 L HN 0.287 nan 8.230 nan 0.000 0.432 18 L N -0.604 120.626 121.223 0.013 0.000 2.083 18 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 18 L C 2.075 178.930 176.870 -0.026 0.000 1.083 18 L CA 1.485 56.318 54.840 -0.011 0.000 0.752 18 L CB -0.594 41.461 42.059 -0.007 0.000 0.899 18 L HN 0.344 nan 8.230 nan 0.000 0.433 19 N N -0.839 117.854 118.700 -0.011 0.000 2.244 19 N HA -0.136 4.603 4.740 -0.001 0.000 0.183 19 N C 1.817 177.323 175.510 -0.007 0.000 1.016 19 N CA 0.834 53.879 53.050 -0.008 0.000 0.866 19 N CB -0.014 38.474 38.487 0.003 0.000 0.980 19 N HN 0.007 nan 8.380 nan 0.000 0.430 20 V N 1.117 121.027 119.914 -0.007 0.000 2.261 20 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 20 V C 2.051 178.147 176.094 0.004 0.000 1.047 20 V CA 1.465 63.763 62.300 -0.003 0.000 1.015 20 V CB -0.568 31.251 31.823 -0.008 0.000 0.642 20 V HN 0.329 nan 8.190 nan 0.000 0.446 21 L N -0.178 121.042 121.223 -0.005 0.000 2.201 21 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 21 L C 2.537 179.403 176.870 -0.007 0.000 1.105 21 L CA 1.605 56.441 54.840 -0.005 0.000 0.775 21 L CB -0.659 41.377 42.059 -0.037 0.000 0.913 21 L HN 0.340 nan 8.230 nan 0.000 0.440 22 K N -0.083 120.296 120.400 -0.036 0.000 2.147 22 K HA -0.192 4.127 4.320 -0.001 0.000 0.205 22 K C 2.114 178.763 176.600 0.081 0.000 1.049 22 K CA 1.084 57.367 56.287 -0.006 0.000 0.936 22 K CB 0.191 32.675 32.500 -0.027 0.000 0.722 22 K HN 0.281 nan 8.250 nan 0.000 0.446 23 Q N -0.459 119.369 119.800 0.047 0.000 2.187 23 Q HA 0.115 4.455 4.340 -0.001 0.000 0.199 23 Q C 0.838 176.876 176.000 0.064 0.000 0.957 23 Q CA 1.109 56.941 55.803 0.048 0.000 0.857 23 Q CB 0.633 29.388 28.738 0.029 0.000 0.929 23 Q HN 0.393 nan 8.270 nan 0.000 0.453 24 G N 0.271 109.115 108.800 0.074 0.000 2.377 24 G HA2 0.194 4.153 3.960 -0.001 0.000 0.297 24 G HA3 0.194 4.153 3.960 -0.001 0.000 0.297 24 G C -1.908 173.060 174.900 0.112 0.000 1.547 24 G CA -0.957 44.199 45.100 0.093 0.000 0.833 24 G HN -0.146 nan 8.290 nan 0.000 0.583 25 D N 0.501 120.993 120.400 0.153 0.000 2.443 25 D HA 0.472 5.111 4.640 -0.001 0.000 0.239 25 D C 0.347 176.807 176.300 0.267 0.000 1.136 25 D CA 0.571 54.699 54.000 0.214 0.000 0.879 25 D CB 1.128 42.098 40.800 0.283 0.000 1.195 25 D HN 0.387 nan 8.370 nan 0.000 0.443 26 N N 0.041 118.897 118.700 0.259 0.000 2.710 26 N HA 0.153 4.892 4.740 -0.001 0.000 0.257 26 N C -1.512 174.028 175.510 0.050 0.000 1.327 26 N CA -0.689 52.471 53.050 0.183 0.000 0.861 26 N CB 1.055 39.541 38.487 -0.003 0.000 1.532 26 N HN 0.280 nan 8.380 nan 0.000 0.499 27 Y N -0.436 119.753 120.300 -0.185 0.000 2.326 27 Y HA 0.413 4.963 4.550 -0.001 0.000 0.324 27 Y C 1.630 177.537 175.900 0.013 0.000 1.291 27 Y CA -0.823 57.151 58.100 -0.210 0.000 1.348 27 Y CB -0.262 37.924 38.460 -0.456 0.000 1.294 27 Y HN 0.179 nan 8.280 nan 0.000 0.525 28 V N 0.774 120.804 119.914 0.193 0.000 2.233 28 V HA -0.401 3.719 4.120 -0.001 0.000 0.252 28 V C 1.852 177.805 176.094 -0.235 0.000 1.063 28 V CA 2.429 64.705 62.300 -0.040 0.000 1.032 28 V CB -1.133 30.640 31.823 -0.083 0.000 0.645 28 V HN 0.975 nan 8.190 nan 0.000 0.446 29 Y N 0.867 121.180 120.300 0.022 0.000 2.352 29 Y HA -0.033 4.516 4.550 -0.001 0.000 0.292 29 Y C 2.433 178.201 175.900 -0.221 0.000 1.136 29 Y CA 1.220 59.303 58.100 -0.030 0.000 1.227 29 Y CB -0.756 37.779 38.460 0.124 0.000 0.991 29 Y HN 0.301 nan 8.280 nan 0.000 0.545 30 G N -0.102 108.350 108.800 -0.581 0.000 2.403 30 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 30 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 30 G C 1.629 176.348 174.900 -0.301 0.000 1.154 30 G CA 0.861 45.598 45.100 -0.605 0.000 0.784 30 G HN 0.371 nan 8.290 nan 0.000 0.538 31 I N 0.640 121.046 120.570 -0.274 0.000 2.179 31 I HA -0.135 4.035 4.170 -0.001 0.000 0.242 31 I C 2.643 178.677 176.117 -0.139 0.000 1.088 31 I CA 0.828 62.037 61.300 -0.151 0.000 1.357 31 I CB -0.225 37.718 38.000 -0.096 0.000 1.051 31 I HN 0.125 nan 8.210 nan 0.000 0.409 32 I N 0.731 121.197 120.570 -0.175 0.000 2.208 32 I HA -0.342 3.828 4.170 -0.001 0.000 0.245 32 I C 2.646 178.722 176.117 -0.068 0.000 1.097 32 I CA 1.576 62.789 61.300 -0.144 0.000 1.363 32 I CB -0.425 37.466 38.000 -0.182 0.000 1.051 32 I HN 0.228 nan 8.210 nan 0.000 0.413 33 K N 0.747 121.122 120.400 -0.042 0.000 2.097 33 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 33 K C 2.165 178.748 176.600 -0.030 0.000 1.050 33 K CA 1.257 57.535 56.287 -0.015 0.000 0.938 33 K CB 0.038 32.541 32.500 0.005 0.000 0.718 33 K HN 0.365 nan 8.250 nan 0.000 0.442 34 Q N -0.046 119.725 119.800 -0.049 0.000 2.119 34 Q HA -0.120 4.219 4.340 -0.001 0.000 0.201 34 Q C 2.072 178.051 176.000 -0.035 0.000 0.972 34 Q CA 1.428 57.209 55.803 -0.037 0.000 0.847 34 Q CB 0.082 28.796 28.738 -0.040 0.000 0.903 34 Q HN 0.136 nan 8.270 nan 0.000 0.433 35 V N 1.469 121.354 119.914 -0.048 0.000 2.358 35 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 35 V C 2.299 178.370 176.094 -0.039 0.000 1.047 35 V CA 1.834 64.106 62.300 -0.048 0.000 1.035 35 V CB -0.560 31.223 31.823 -0.067 0.000 0.658 35 V HN 0.328 nan 8.190 nan 0.000 0.452 36 K N 0.318 120.697 120.400 -0.036 0.000 2.009 36 K HA -0.249 4.070 4.320 -0.001 0.000 0.210 36 K C 2.137 178.726 176.600 -0.017 0.000 1.049 36 K CA 2.146 58.419 56.287 -0.024 0.000 0.929 36 K CB -0.158 32.334 32.500 -0.014 0.000 0.714 36 K HN 0.576 nan 8.250 nan 0.000 0.440 37 E N -0.162 120.029 120.200 -0.014 0.000 2.072 37 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 37 E C 1.979 178.573 176.600 -0.010 0.000 0.985 37 E CA 1.007 57.402 56.400 -0.009 0.000 0.801 37 E CB -0.116 29.582 29.700 -0.004 0.000 0.750 37 E HN 0.450 nan 8.360 nan 0.000 0.452 38 A N 1.357 124.168 122.820 -0.014 0.000 2.015 38 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 38 A C 2.187 179.761 177.584 -0.016 0.000 1.163 38 A CA 1.595 53.624 52.037 -0.013 0.000 0.646 38 A CB -0.276 18.715 19.000 -0.015 0.000 0.806 38 A HN 0.281 nan 8.150 nan 0.000 0.448 39 S N -1.036 114.652 115.700 -0.020 0.000 2.577 39 S HA 0.085 4.555 4.470 -0.001 0.000 0.219 39 S C 0.414 175.003 174.600 -0.018 0.000 0.962 39 S CA 0.215 58.402 58.200 -0.022 0.000 0.921 39 S CB -0.428 62.754 63.200 -0.029 0.000 0.789 39 S HN 0.527 nan 8.310 nan 0.000 0.497 40 N N 1.429 120.120 118.700 -0.014 0.000 2.735 40 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 40 N C 0.870 176.373 175.510 -0.012 0.000 1.083 40 N CA 0.890 53.934 53.050 -0.011 0.000 0.703 40 N CB -1.787 36.694 38.487 -0.010 0.000 1.005 40 N HN 1.054 nan 8.380 nan 0.000 0.550 41 G N -0.707 108.085 108.800 -0.013 0.000 2.179 41 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.260 41 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.260 41 G C 0.845 175.734 174.900 -0.018 0.000 0.977 41 G CA 0.831 45.923 45.100 -0.014 0.000 0.641 41 G HN 0.573 nan 8.290 nan 0.000 0.533 42 E N -0.817 119.370 120.200 -0.021 0.000 2.072 42 E HA 0.099 4.448 4.350 -0.001 0.000 0.190 42 E C 1.565 178.146 176.600 -0.031 0.000 0.982 42 E CA 0.806 57.191 56.400 -0.024 0.000 0.803 42 E CB 0.102 29.787 29.700 -0.025 0.000 0.755 42 E HN 0.604 nan 8.360 nan 0.000 0.453 43 M N 2.043 121.621 119.600 -0.036 0.000 2.069 43 M HA 0.097 4.576 4.480 -0.001 0.000 0.349 43 M C -1.268 175.002 176.300 -0.050 0.000 1.194 43 M CA 0.003 55.275 55.300 -0.046 0.000 1.081 43 M CB 0.639 33.208 32.600 -0.052 0.000 1.500 43 M HN -0.195 nan 8.290 nan 0.000 0.438 44 E N 6.378 126.547 120.200 -0.051 0.000 2.042 44 E HA 0.352 4.701 4.350 -0.001 0.000 0.260 44 E C -1.143 175.412 176.600 -0.074 0.000 0.975 44 E CA -0.249 56.120 56.400 -0.051 0.000 0.799 44 E CB 0.827 30.504 29.700 -0.038 0.000 1.131 44 E HN 0.689 nan 8.360 nan 0.000 0.423 45 L N 2.703 123.866 121.223 -0.099 0.000 2.375 45 L HA 0.442 4.781 4.340 -0.001 0.000 0.268 45 L C 0.187 176.955 176.870 -0.169 0.000 1.058 45 L CA -1.018 53.733 54.840 -0.148 0.000 0.803 45 L CB 0.821 42.767 42.059 -0.188 0.000 1.212 45 L HN 0.476 nan 8.230 nan 0.000 0.451 46 N N -1.472 117.100 118.700 -0.213 0.000 2.312 46 N HA 0.183 4.923 4.740 -0.001 0.000 0.296 46 N C 0.130 175.412 175.510 -0.380 0.000 1.193 46 N CA -0.953 51.958 53.050 -0.231 0.000 0.773 46 N CB 0.837 39.247 38.487 -0.129 0.000 1.435 46 N HN 0.664 nan 8.380 nan 0.000 0.484 47 E N -0.062 119.867 120.200 -0.452 0.000 2.110 47 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 47 E C 1.443 177.644 176.600 -0.666 0.000 0.988 47 E CA 1.357 57.336 56.400 -0.701 0.000 0.804 47 E CB -0.409 28.911 29.700 -0.634 0.000 0.745 47 E HN 0.606 nan 8.360 nan 0.000 0.458 48 A N 1.474 124.135 122.820 -0.265 0.000 1.908 48 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 48 A C 2.456 179.930 177.584 -0.184 0.000 1.181 48 A CA 2.216 54.194 52.037 -0.098 0.000 0.627 48 A CB -1.179 17.804 19.000 -0.027 0.000 0.818 48 A HN 0.356 nan 8.150 nan 0.000 0.445 49 T N 0.151 114.555 114.554 -0.251 0.000 2.746 49 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 49 T C 1.705 176.164 174.700 -0.401 0.000 1.039 49 T CA 1.525 63.471 62.100 -0.257 0.000 1.142 49 T CB -0.310 68.421 68.868 -0.228 0.000 0.866 49 T HN 0.226 nan 8.240 nan 0.000 0.444 50 L N 0.103 120.948 121.223 -0.630 0.000 2.083 50 L HA -0.005 4.334 4.340 -0.001 0.000 0.209 50 L C 2.138 178.370 176.870 -1.063 0.000 1.083 50 L CA 1.523 55.728 54.840 -1.059 0.000 0.752 50 L CB -1.139 40.162 42.059 -1.263 0.000 0.899 50 L HN 0.297 nan 8.230 nan 0.000 0.433 51 Y N -0.505 119.500 120.300 -0.492 0.000 2.293 51 Y HA -0.167 4.382 4.550 -0.001 0.000 0.291 51 Y C 2.663 178.466 175.900 -0.161 0.000 1.137 51 Y CA 1.174 59.125 58.100 -0.249 0.000 1.202 51 Y CB -1.616 36.782 38.460 -0.102 0.000 0.990 51 Y HN 0.141 nan 8.280 nan 0.000 0.537 52 T N 0.618 115.143 114.554 -0.048 0.000 2.674 52 T HA -0.162 4.188 4.350 -0.001 0.000 0.265 52 T C 2.092 176.762 174.700 -0.049 0.000 1.039 52 T CA 1.728 63.806 62.100 -0.036 0.000 1.150 52 T CB -0.519 68.311 68.868 -0.064 0.000 0.864 52 T HN 0.226 nan 8.240 nan 0.000 0.427 53 I N 0.368 120.846 120.570 -0.154 0.000 2.179 53 I HA -0.145 4.024 4.170 -0.001 0.000 0.242 53 I C 2.100 178.254 176.117 0.062 0.000 1.088 53 I CA 1.333 62.568 61.300 -0.108 0.000 1.357 53 I CB -0.434 37.431 38.000 -0.225 0.000 1.051 53 I HN 0.153 nan 8.210 nan 0.000 0.409 54 F N 1.287 121.193 119.950 -0.074 0.000 2.216 54 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 54 F C 2.490 178.299 175.800 0.015 0.000 1.085 54 F CA 1.079 59.044 58.000 -0.058 0.000 1.326 54 F CB -1.127 37.786 39.000 -0.146 0.000 1.027 54 F HN 0.061 nan 8.300 nan 0.000 0.497 55 K N 0.533 121.058 120.400 0.210 0.000 2.032 55 K HA -0.252 4.067 4.320 -0.001 0.000 0.209 55 K C 2.411 179.072 176.600 0.101 0.000 1.048 55 K CA 1.533 57.901 56.287 0.135 0.000 0.927 55 K CB -0.053 32.502 32.500 0.091 0.000 0.712 55 K HN 0.013 nan 8.250 nan 0.000 0.441 56 R N 1.180 121.732 120.500 0.087 0.000 2.066 56 R HA -0.027 4.312 4.340 -0.001 0.000 0.232 56 R C 2.196 178.540 176.300 0.073 0.000 1.131 56 R CA 1.487 57.626 56.100 0.065 0.000 0.955 56 R CB -0.713 29.615 30.300 0.046 0.000 0.851 56 R HN 0.294 nan 8.270 nan 0.000 0.432 57 L N 0.242 121.524 121.223 0.098 0.000 2.083 57 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 57 L C 2.571 179.481 176.870 0.066 0.000 1.083 57 L CA 1.917 56.807 54.840 0.084 0.000 0.752 57 L CB -0.556 41.567 42.059 0.106 0.000 0.899 57 L HN 0.407 nan 8.230 nan 0.000 0.433 58 E N 0.801 121.050 120.200 0.081 0.000 2.072 58 E HA -0.270 4.079 4.350 -0.001 0.000 0.191 58 E C 2.258 178.889 176.600 0.052 0.000 0.985 58 E CA 1.128 57.568 56.400 0.066 0.000 0.801 58 E CB 0.077 29.829 29.700 0.086 0.000 0.750 58 E HN 0.290 nan 8.360 nan 0.000 0.452 59 K N 0.280 120.713 120.400 0.054 0.000 2.063 59 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 59 K C 0.998 177.620 176.600 0.036 0.000 1.048 59 K CA 1.847 58.160 56.287 0.042 0.000 0.928 59 K CB 0.019 32.544 32.500 0.041 0.000 0.713 59 K HN 0.097 nan 8.250 nan 0.000 0.442 60 D N -0.538 119.885 120.400 0.039 0.000 2.363 60 D HA 0.042 4.681 4.640 -0.001 0.000 0.226 60 D C 0.812 177.131 176.300 0.032 0.000 1.020 60 D CA 1.004 55.025 54.000 0.034 0.000 0.892 60 D CB 0.329 41.151 40.800 0.036 0.000 0.900 60 D HN 0.533 nan 8.370 nan 0.000 0.531 61 G N 1.099 109.918 108.800 0.033 0.000 2.160 61 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.251 61 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.251 61 G C 0.990 175.906 174.900 0.028 0.000 1.008 61 G CA 0.179 45.297 45.100 0.030 0.000 0.724 61 G HN 0.307 nan 8.290 nan 0.000 0.514 62 I N 0.085 120.671 120.570 0.026 0.000 2.584 62 I HA 0.260 4.429 4.170 -0.001 0.000 0.255 62 I C 1.734 177.850 176.117 -0.001 0.000 1.145 62 I CA 1.336 62.646 61.300 0.015 0.000 1.462 62 I CB -0.729 37.282 38.000 0.019 0.000 1.102 62 I HN 0.621 nan 8.210 nan 0.000 0.433 63 I N -2.096 118.474 120.570 0.001 0.000 3.074 63 I HA 0.659 4.829 4.170 -0.001 0.000 0.310 63 I C -0.359 175.766 176.117 0.014 0.000 1.153 63 I CA -0.631 60.660 61.300 -0.015 0.000 0.993 63 I CB 2.387 40.331 38.000 -0.094 0.000 1.237 63 I HN -0.023 nan 8.210 nan 0.000 0.443 64 S N 1.446 117.162 115.700 0.025 0.000 2.685 64 S HA 0.876 5.345 4.470 -0.001 0.000 0.282 64 S C -0.681 173.908 174.600 -0.018 0.000 1.159 64 S CA -0.153 58.061 58.200 0.023 0.000 0.833 64 S CB 1.479 64.697 63.200 0.030 0.000 1.151 64 S HN 1.219 nan 8.310 nan 0.000 0.485 65 S N -0.110 115.526 115.700 -0.107 0.000 2.627 65 S HA 0.925 5.394 4.470 -0.001 0.000 0.283 65 S C -1.261 173.225 174.600 -0.191 0.000 1.127 65 S CA -0.779 57.202 58.200 -0.364 0.000 0.863 65 S CB 1.230 63.934 63.200 -0.826 0.000 1.121 65 S HN 1.903 nan 8.310 nan 0.000 0.479 66 Y N -2.814 117.249 120.300 -0.395 0.000 2.713 66 Y HA 0.769 5.319 4.550 -0.001 0.000 0.335 66 Y C -2.099 173.637 175.900 -0.272 0.000 1.222 66 Y CA -1.993 55.929 58.100 -0.298 0.000 1.061 66 Y CB 0.205 38.602 38.460 -0.106 0.000 1.314 66 Y HN 0.751 nan 8.280 nan 0.000 0.453 67 W N 1.600 122.991 121.300 0.152 0.000 2.316 67 W HA 0.657 5.316 4.660 -0.002 0.000 0.321 67 W C 0.681 177.313 176.519 0.189 0.000 1.203 67 W CA -0.242 57.166 57.345 0.105 0.000 1.214 67 W CB 1.610 31.119 29.460 0.081 0.000 1.169 67 W HN 0.895 nan 8.180 nan 0.000 0.561 68 G N 1.192 110.291 108.800 0.498 0.000 2.588 68 G HA2 0.202 4.161 3.960 -0.001 0.000 0.281 68 G HA3 0.202 4.161 3.960 -0.001 0.000 0.281 68 G C -0.694 174.356 174.900 0.249 0.000 1.236 68 G CA -0.694 44.603 45.100 0.329 0.000 0.969 68 G HN 0.361 nan 8.290 nan 0.000 0.504 69 D N 0.064 120.553 120.400 0.148 0.000 2.357 69 D HA 0.179 4.818 4.640 -0.001 0.000 0.242 69 D C 0.641 176.985 176.300 0.073 0.000 1.153 69 D CA 0.153 54.210 54.000 0.094 0.000 0.918 69 D CB 0.631 41.466 40.800 0.058 0.000 1.181 69 D HN 0.371 nan 8.370 nan 0.000 0.435 70 E N 0.302 120.519 120.200 0.030 0.000 2.568 70 E HA 0.103 4.453 4.350 -0.001 0.000 0.262 70 E C -0.166 176.442 176.600 0.013 0.000 0.961 70 E CA 0.536 56.937 56.400 0.001 0.000 0.945 70 E CB 0.503 30.191 29.700 -0.019 0.000 0.924 70 E HN 0.252 nan 8.360 nan 0.000 0.467 71 S N 1.689 117.392 115.700 0.004 0.000 3.516 71 S HA 0.187 4.656 4.470 -0.001 0.000 0.288 71 S C -0.757 173.838 174.600 -0.008 0.000 1.051 71 S CA -0.883 57.321 58.200 0.006 0.000 1.109 71 S CB 0.746 63.954 63.200 0.012 0.000 1.338 71 S HN 0.442 nan 8.310 nan 0.000 0.743 72 Q N 1.016 120.810 119.800 -0.010 0.000 2.361 72 Q HA 0.490 4.829 4.340 -0.001 0.000 0.250 72 Q C 0.350 176.338 176.000 -0.020 0.000 1.023 72 Q CA 0.185 55.980 55.803 -0.013 0.000 0.915 72 Q CB 0.731 29.463 28.738 -0.010 0.000 1.238 72 Q HN 1.029 nan 8.270 nan 0.000 0.451 73 G N 2.383 111.170 108.800 -0.022 0.000 2.246 73 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.273 73 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.273 73 G C 0.321 175.203 174.900 -0.031 0.000 1.055 73 G CA 0.031 45.116 45.100 -0.025 0.000 0.851 73 G HN 1.181 nan 8.290 nan 0.000 0.500 74 G N -1.876 106.900 108.800 -0.040 0.000 2.539 74 G HA2 0.284 4.243 3.960 -0.001 0.000 0.686 74 G HA3 0.284 4.243 3.960 -0.001 0.000 0.686 74 G C -0.367 174.514 174.900 -0.032 0.000 1.258 74 G CA -0.185 44.881 45.100 -0.057 0.000 0.846 74 G HN 0.888 nan 8.290 nan 0.000 0.647 75 R N 0.458 120.927 120.500 -0.053 0.000 2.441 75 R HA 0.525 4.864 4.340 -0.001 0.000 0.284 75 R C 0.853 177.285 176.300 0.220 0.000 1.070 75 R CA -0.421 55.717 56.100 0.064 0.000 1.047 75 R CB 1.015 31.320 30.300 0.008 0.000 1.016 75 R HN 0.545 nan 8.270 nan 0.000 0.477 76 R N 1.384 122.010 120.500 0.209 0.000 2.500 76 R HA 0.155 4.495 4.340 -0.001 0.000 0.275 76 R C -0.174 176.210 176.300 0.141 0.000 1.051 76 R CA -0.560 55.584 56.100 0.074 0.000 1.088 76 R CB 0.975 31.068 30.300 -0.346 0.000 1.063 76 R HN 0.375 nan 8.270 nan 0.000 0.511 77 K N 2.674 123.011 120.400 -0.105 0.000 2.253 77 K HA 0.174 4.493 4.320 -0.001 0.000 0.277 77 K C -1.304 174.962 176.600 -0.556 0.000 1.053 77 K CA -0.293 55.717 56.287 -0.462 0.000 0.892 77 K CB 0.575 32.668 32.500 -0.677 0.000 1.102 77 K HN 0.409 nan 8.250 nan 0.000 0.469 78 Y N 2.807 122.718 120.300 -0.650 0.000 2.352 78 Y HA 0.253 4.802 4.550 -0.001 0.000 0.326 78 Y C -0.480 174.928 175.900 -0.820 0.000 1.166 78 Y CA -0.436 57.291 58.100 -0.623 0.000 1.182 78 Y CB 0.958 38.902 38.460 -0.860 0.000 1.216 78 Y HN 0.439 nan 8.280 nan 0.000 0.474 79 Y N 1.938 122.142 120.300 -0.161 0.000 2.409 79 Y HA 0.637 5.187 4.550 -0.001 0.000 0.339 79 Y C -0.152 175.715 175.900 -0.055 0.000 1.033 79 Y CA -1.103 56.874 58.100 -0.205 0.000 1.094 79 Y CB 1.660 39.845 38.460 -0.457 0.000 1.210 79 Y HN 0.478 nan 8.280 nan 0.000 0.456 80 R N 1.706 122.273 120.500 0.113 0.000 2.771 80 R HA 0.712 5.051 4.340 -0.001 0.000 0.274 80 R C -2.202 174.129 176.300 0.051 0.000 0.987 80 R CA -1.173 55.008 56.100 0.135 0.000 0.908 80 R CB 1.546 31.988 30.300 0.237 0.000 1.213 80 R HN 0.572 nan 8.270 nan 0.000 0.468 81 L N 2.208 123.446 121.223 0.025 0.000 2.290 81 L HA 0.303 4.642 4.340 -0.001 0.000 0.284 81 L C 0.192 177.092 176.870 0.049 0.000 1.078 81 L CA 0.359 55.159 54.840 -0.067 0.000 0.815 81 L CB 1.565 43.430 42.059 -0.323 0.000 1.162 81 L HN 0.941 nan 8.230 nan 0.000 0.435 82 T N 0.857 115.440 114.554 0.048 0.000 2.732 82 T HA 0.187 4.536 4.350 -0.001 0.000 0.287 82 T C 0.988 175.799 174.700 0.184 0.000 0.993 82 T CA -0.368 61.790 62.100 0.097 0.000 0.966 82 T CB 0.490 69.390 68.868 0.054 0.000 1.047 82 T HN 0.622 nan 8.240 nan 0.000 0.527 83 E N 0.297 120.578 120.200 0.134 0.000 2.051 83 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 83 E C 2.152 178.821 176.600 0.116 0.000 0.991 83 E CA 1.083 57.557 56.400 0.122 0.000 0.799 83 E CB -0.538 29.192 29.700 0.050 0.000 0.748 83 E HN 0.711 nan 8.360 nan 0.000 0.449 84 I N 1.009 121.625 120.570 0.077 0.000 2.286 84 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 84 I C 2.457 178.610 176.117 0.060 0.000 1.115 84 I CA 1.214 62.550 61.300 0.059 0.000 1.392 84 I CB -0.589 37.436 38.000 0.041 0.000 1.065 84 I HN 0.122 nan 8.210 nan 0.000 0.418 85 G N -0.038 108.791 108.800 0.047 0.000 2.459 85 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 85 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 85 G C 1.356 176.244 174.900 -0.019 0.000 1.183 85 G CA 1.001 46.097 45.100 -0.006 0.000 0.776 85 G HN 0.382 nan 8.290 nan 0.000 0.552 86 H N -0.132 118.951 119.070 0.022 0.000 2.319 86 H HA -0.045 4.510 4.556 -0.001 0.000 0.299 86 H C 2.482 177.824 175.328 0.023 0.000 1.092 86 H CA 1.763 57.821 56.048 0.017 0.000 1.302 86 H CB 0.057 29.823 29.762 0.006 0.000 1.373 86 H HN 0.427 nan 8.280 nan 0.000 0.497 87 E N 0.650 120.938 120.200 0.146 0.000 2.077 87 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 87 E C 1.766 178.414 176.600 0.081 0.000 0.989 87 E CA 1.389 57.845 56.400 0.093 0.000 0.800 87 E CB -0.151 29.591 29.700 0.069 0.000 0.746 87 E HN 0.345 nan 8.360 nan 0.000 0.452 88 N N -0.153 118.589 118.700 0.070 0.000 2.104 88 N HA -0.147 4.593 4.740 -0.001 0.000 0.190 88 N C 1.759 177.323 175.510 0.090 0.000 1.024 88 N CA 1.667 54.758 53.050 0.068 0.000 0.853 88 N CB -0.280 38.240 38.487 0.055 0.000 1.008 88 N HN 0.326 nan 8.380 nan 0.000 0.424 89 M N -0.003 119.646 119.600 0.081 0.000 2.175 89 M HA -0.081 4.398 4.480 -0.001 0.000 0.264 89 M C 2.233 178.626 176.300 0.155 0.000 1.063 89 M CA 1.055 56.419 55.300 0.106 0.000 1.119 89 M CB -0.164 32.467 32.600 0.051 0.000 1.377 89 M HN 0.112 nan 8.290 nan 0.000 0.415 90 R N 1.189 121.762 120.500 0.121 0.000 2.070 90 R HA -0.122 4.218 4.340 -0.001 0.000 0.233 90 R C 2.059 178.464 176.300 0.174 0.000 1.137 90 R CA 1.452 57.629 56.100 0.128 0.000 0.945 90 R CB -0.349 30.000 30.300 0.083 0.000 0.845 90 R HN 0.345 nan 8.270 nan 0.000 0.430 91 L N 0.278 121.577 121.223 0.127 0.000 2.042 91 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 91 L C 2.735 179.680 176.870 0.125 0.000 1.076 91 L CA 1.436 56.339 54.840 0.105 0.000 0.749 91 L CB -0.593 41.506 42.059 0.067 0.000 0.893 91 L HN 0.351 nan 8.230 nan 0.000 0.432 92 A N -0.367 122.554 122.820 0.169 0.000 1.898 92 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 92 A C 2.174 179.952 177.584 0.324 0.000 1.181 92 A CA 1.351 53.526 52.037 0.230 0.000 0.620 92 A CB -0.774 18.389 19.000 0.272 0.000 0.819 92 A HN 0.383 nan 8.150 nan 0.000 0.442 93 F N 0.925 120.979 119.950 0.173 0.000 2.102 93 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 93 F C 2.300 178.184 175.800 0.140 0.000 1.105 93 F CA 2.209 60.306 58.000 0.162 0.000 1.239 93 F CB -0.122 38.937 39.000 0.097 0.000 0.991 93 F HN 0.338 nan 8.300 nan 0.000 0.474 94 E N -0.913 119.474 120.200 0.311 0.000 2.106 94 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 94 E C 2.337 178.960 176.600 0.039 0.000 0.984 94 E CA 1.165 57.672 56.400 0.178 0.000 0.806 94 E CB -0.333 29.468 29.700 0.168 0.000 0.750 94 E HN 0.330 nan 8.360 nan 0.000 0.458 95 S N -0.075 115.630 115.700 0.009 0.000 2.355 95 S HA -0.150 4.320 4.470 -0.001 0.000 0.222 95 S C 1.545 176.037 174.600 -0.180 0.000 1.031 95 S CA 0.975 59.106 58.200 -0.116 0.000 0.993 95 S CB -0.241 62.849 63.200 -0.183 0.000 0.859 95 S HN 0.388 nan 8.310 nan 0.000 0.453 96 W N 1.925 123.159 121.300 -0.109 0.000 2.402 96 W HA -0.046 4.613 4.660 -0.002 0.000 0.286 96 W C 2.933 179.336 176.519 -0.194 0.000 1.221 96 W CA 0.966 58.221 57.345 -0.150 0.000 1.257 96 W CB -0.430 28.926 29.460 -0.173 0.000 1.120 96 W HN 0.473 nan 8.180 nan 0.000 0.551 97 S N 0.235 115.899 115.700 -0.060 0.000 2.402 97 S HA -0.177 4.293 4.470 -0.001 0.000 0.229 97 S C 1.826 176.408 174.600 -0.030 0.000 1.021 97 S CA 1.138 59.277 58.200 -0.101 0.000 0.974 97 S CB -0.349 62.753 63.200 -0.163 0.000 0.800 97 S HN 0.156 nan 8.310 nan 0.000 0.484 98 R N 1.792 122.273 120.500 -0.033 0.000 2.075 98 R HA 0.114 4.454 4.340 -0.001 0.000 0.232 98 R C 2.022 178.299 176.300 -0.037 0.000 1.126 98 R CA 1.619 57.698 56.100 -0.034 0.000 0.963 98 R CB -1.478 28.794 30.300 -0.047 0.000 0.858 98 R HN 0.331 nan 8.270 nan 0.000 0.435 99 V N 1.529 121.412 119.914 -0.051 0.000 2.332 99 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 99 V C 1.666 177.777 176.094 0.029 0.000 1.055 99 V CA 2.313 64.593 62.300 -0.034 0.000 1.038 99 V CB -0.600 31.193 31.823 -0.051 0.000 0.651 99 V HN 0.352 nan 8.190 nan 0.000 0.450 100 D N 0.455 120.886 120.400 0.053 0.000 2.123 100 D HA -0.197 4.442 4.640 -0.001 0.000 0.196 100 D C 2.206 178.515 176.300 0.016 0.000 0.992 100 D CA 1.776 55.798 54.000 0.038 0.000 0.833 100 D CB -0.253 40.558 40.800 0.018 0.000 0.954 100 D HN 0.666 nan 8.370 nan 0.000 0.455 101 K N 0.456 120.859 120.400 0.005 0.000 2.228 101 K HA 0.014 4.334 4.320 -0.001 0.000 0.202 101 K C 2.219 178.819 176.600 0.000 0.000 1.051 101 K CA 0.576 56.864 56.287 0.003 0.000 0.960 101 K CB -0.193 32.308 32.500 0.002 0.000 0.743 101 K HN 0.130 nan 8.250 nan 0.000 0.458 102 I N 1.605 122.172 120.570 -0.004 0.000 2.252 102 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 102 I C 2.383 178.500 176.117 0.000 0.000 1.102 102 I CA 1.186 62.482 61.300 -0.008 0.000 1.385 102 I CB -0.250 37.738 38.000 -0.019 0.000 1.064 102 I HN 0.112 nan 8.210 nan 0.000 0.414 103 I N 0.625 121.200 120.570 0.009 0.000 2.179 103 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 103 I C 2.444 178.566 176.117 0.009 0.000 1.088 103 I CA 1.477 62.785 61.300 0.014 0.000 1.357 103 I CB -0.421 37.595 38.000 0.026 0.000 1.051 103 I HN 0.235 nan 8.210 nan 0.000 0.409 104 E N 0.820 121.025 120.200 0.008 0.000 2.085 104 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 104 E C 1.894 178.496 176.600 0.004 0.000 0.994 104 E CA 1.182 57.585 56.400 0.006 0.000 0.801 104 E CB -0.180 29.524 29.700 0.006 0.000 0.743 104 E HN 0.470 nan 8.360 nan 0.000 0.453 105 N N 0.843 119.545 118.700 0.002 0.000 2.120 105 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 105 N C 1.966 177.476 175.510 0.001 0.000 1.024 105 N CA 0.882 53.933 53.050 0.001 0.000 0.852 105 N CB -0.308 38.178 38.487 -0.002 0.000 1.003 105 N HN 0.152 nan 8.380 nan 0.000 0.424 106 L N 1.262 122.485 121.223 0.001 0.000 2.046 106 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 106 L C 2.119 178.991 176.870 0.002 0.000 1.077 106 L CA 1.221 56.062 54.840 0.001 0.000 0.747 106 L CB -0.362 41.699 42.059 0.002 0.000 0.896 106 L HN 0.209 nan 8.230 nan 0.000 0.432 107 E N 0.060 120.262 120.200 0.003 0.000 2.072 107 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 107 E C 2.300 178.901 176.600 0.002 0.000 0.985 107 E CA 1.131 57.533 56.400 0.003 0.000 0.801 107 E CB -0.177 29.526 29.700 0.004 0.000 0.750 107 E HN 0.506 nan 8.360 nan 0.000 0.452 108 A N 0.922 123.743 122.820 0.002 0.000 1.929 108 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 108 A C 0.540 178.124 177.584 0.001 0.000 1.176 108 A CA 0.733 52.771 52.037 0.002 0.000 0.628 108 A CB -0.174 18.827 19.000 0.002 0.000 0.816 108 A HN 0.249 nan 8.150 nan 0.000 0.444 109 N N 0.000 118.700 118.700 0.001 0.000 1.763 109 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 109 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 109 N CB 0.000 38.487 38.487 0.000 0.000 1.341 109 N HN 0.000 nan 8.380 nan 0.000 0.667