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 2d8e_1_A DATA FIRST_RESID 3 DATA SEQUENCE ERIQALRKEV DRVNREILRL LSERGRLVQE IGRLQTELGL PHYDPKREEE DATA SEQUENCE MLAYLTAENP GPFPDETIRK LFKEIFKASL DLEERQDQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.599 176.600 -0.002 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 4 R N 0.036 120.535 120.500 -0.002 0.000 2.081 4 R HA 0.070 4.385 4.340 -0.040 0.000 0.235 4 R C 2.281 178.579 176.300 -0.003 0.000 1.131 4 R CA 1.979 58.077 56.100 -0.003 0.000 0.960 4 R CB -0.381 29.917 30.300 -0.004 0.000 0.856 4 R HN 0.418 nan 8.270 nan 0.000 0.436 5 I N 0.901 121.469 120.570 -0.003 0.000 2.252 5 I HA -0.289 3.857 4.170 -0.040 0.000 0.245 5 I C 2.406 178.522 176.117 -0.002 0.000 1.102 5 I CA 1.366 62.664 61.300 -0.003 0.000 1.385 5 I CB -0.299 37.699 38.000 -0.003 0.000 1.064 5 I HN 0.254 nan 8.210 nan 0.000 0.414 6 Q N 0.601 120.400 119.800 -0.001 0.000 2.084 6 Q HA -0.211 4.105 4.340 -0.040 0.000 0.202 6 Q C 2.482 178.482 176.000 -0.000 0.000 0.978 6 Q CA 1.829 57.632 55.803 -0.001 0.000 0.844 6 Q CB -0.269 28.468 28.738 -0.001 0.000 0.898 6 Q HN 0.586 nan 8.270 nan 0.000 0.426 7 A N 0.867 123.686 122.820 -0.000 0.000 1.877 7 A HA -0.153 4.143 4.320 -0.040 0.000 0.216 7 A C 2.083 179.667 177.584 0.000 0.000 1.186 7 A CA 1.078 53.115 52.037 0.000 0.000 0.620 7 A CB -0.683 18.316 19.000 -0.000 0.000 0.822 7 A HN 0.277 nan 8.150 nan 0.000 0.443 8 L N -1.062 120.161 121.223 -0.001 0.000 2.083 8 L HA -0.176 4.140 4.340 -0.040 0.000 0.209 8 L C 2.850 179.721 176.870 0.001 0.000 1.083 8 L CA 1.335 56.175 54.840 -0.001 0.000 0.752 8 L CB -0.402 41.655 42.059 -0.003 0.000 0.899 8 L HN 0.346 nan 8.230 nan 0.000 0.433 9 R N -0.239 120.261 120.500 0.001 0.000 2.120 9 R HA -0.152 4.164 4.340 -0.040 0.000 0.234 9 R C 2.230 178.532 176.300 0.003 0.000 1.123 9 R CA 0.975 57.076 56.100 0.003 0.000 0.975 9 R CB -0.119 30.182 30.300 0.002 0.000 0.866 9 R HN 0.118 nan 8.270 nan 0.000 0.446 10 K N 0.615 121.017 120.400 0.003 0.000 2.148 10 K HA -0.084 4.211 4.320 -0.040 0.000 0.204 10 K C 1.880 178.482 176.600 0.005 0.000 1.050 10 K CA 1.115 57.404 56.287 0.003 0.000 0.942 10 K CB -0.018 32.484 32.500 0.003 0.000 0.724 10 K HN 0.114 nan 8.250 nan 0.000 0.446 11 E N 0.069 120.272 120.200 0.005 0.000 2.106 11 E HA -0.092 4.234 4.350 -0.040 0.000 0.192 11 E C 2.020 178.626 176.600 0.010 0.000 0.984 11 E CA 0.828 57.232 56.400 0.007 0.000 0.806 11 E CB -0.196 29.508 29.700 0.006 0.000 0.750 11 E HN 0.021 nan 8.360 nan 0.000 0.458 12 V N 2.313 122.233 119.914 0.010 0.000 2.427 12 V HA -0.221 3.875 4.120 -0.040 0.000 0.248 12 V C 1.803 177.904 176.094 0.011 0.000 1.051 12 V CA 1.813 64.121 62.300 0.013 0.000 1.048 12 V CB -0.443 31.387 31.823 0.013 0.000 0.666 12 V HN 0.109 nan 8.190 nan 0.000 0.456 13 D N 0.094 120.499 120.400 0.008 0.000 2.097 13 D HA -0.151 4.465 4.640 -0.040 0.000 0.195 13 D C 2.398 178.702 176.300 0.006 0.000 0.989 13 D CA 1.255 55.258 54.000 0.006 0.000 0.827 13 D CB -0.250 40.552 40.800 0.004 0.000 0.966 13 D HN 0.414 nan 8.370 nan 0.000 0.456 14 R N 0.387 120.891 120.500 0.008 0.000 2.081 14 R HA -0.070 4.246 4.340 -0.040 0.000 0.235 14 R C 2.453 178.760 176.300 0.011 0.000 1.131 14 R CA 0.737 56.842 56.100 0.009 0.000 0.960 14 R CB -0.470 29.835 30.300 0.009 0.000 0.856 14 R HN 0.084 nan 8.270 nan 0.000 0.436 15 V N 1.842 121.765 119.914 0.014 0.000 2.358 15 V HA -0.234 3.862 4.120 -0.040 0.000 0.246 15 V C 1.754 177.856 176.094 0.013 0.000 1.047 15 V CA 1.689 63.999 62.300 0.018 0.000 1.035 15 V CB -0.560 31.279 31.823 0.026 0.000 0.658 15 V HN 0.324 nan 8.190 nan 0.000 0.452 16 N N 0.496 119.201 118.700 0.009 0.000 2.069 16 N HA -0.159 4.557 4.740 -0.040 0.000 0.191 16 N C 1.965 177.474 175.510 -0.002 0.000 1.031 16 N CA 1.482 54.533 53.050 0.001 0.000 0.852 16 N CB -0.364 38.123 38.487 -0.001 0.000 1.018 16 N HN 0.471 nan 8.380 nan 0.000 0.423 17 R N 0.902 121.403 120.500 0.002 0.000 2.092 17 R HA -0.030 4.286 4.340 -0.040 0.000 0.231 17 R C 1.892 178.194 176.300 0.004 0.000 1.119 17 R CA 0.937 57.038 56.100 0.001 0.000 0.970 17 R CB -0.132 30.170 30.300 0.003 0.000 0.864 17 R HN 0.470 nan 8.270 nan 0.000 0.440 18 E N 0.640 120.844 120.200 0.007 0.000 2.072 18 E HA -0.149 4.177 4.350 -0.040 0.000 0.191 18 E C 2.036 178.641 176.600 0.010 0.000 0.985 18 E CA 0.968 57.375 56.400 0.011 0.000 0.801 18 E CB -0.081 29.629 29.700 0.017 0.000 0.750 18 E HN 0.328 nan 8.360 nan 0.000 0.452 19 I N 0.947 121.519 120.570 0.003 0.000 2.226 19 I HA -0.248 3.897 4.170 -0.040 0.000 0.245 19 I C 2.491 178.600 176.117 -0.013 0.000 1.100 19 I CA 0.501 61.796 61.300 -0.008 0.000 1.374 19 I CB -0.141 37.844 38.000 -0.026 0.000 1.057 19 I HN 0.138 nan 8.210 nan 0.000 0.413 20 L N 1.153 122.370 121.223 -0.011 0.000 2.046 20 L HA -0.211 4.105 4.340 -0.040 0.000 0.208 20 L C 2.619 179.488 176.870 -0.002 0.000 1.077 20 L CA 1.799 56.632 54.840 -0.011 0.000 0.747 20 L CB -0.722 41.332 42.059 -0.009 0.000 0.896 20 L HN 0.109 nan 8.230 nan 0.000 0.432 21 R N -0.728 119.774 120.500 0.003 0.000 2.081 21 R HA -0.144 4.172 4.340 -0.040 0.000 0.235 21 R C 2.330 178.639 176.300 0.015 0.000 1.131 21 R CA 1.862 57.968 56.100 0.009 0.000 0.960 21 R CB -0.372 29.934 30.300 0.011 0.000 0.856 21 R HN 0.464 nan 8.270 nan 0.000 0.436 22 L N 0.629 121.863 121.223 0.018 0.000 2.093 22 L HA -0.167 4.149 4.340 -0.040 0.000 0.208 22 L C 2.412 179.300 176.870 0.031 0.000 1.085 22 L CA 0.994 55.852 54.840 0.030 0.000 0.755 22 L CB -0.245 41.838 42.059 0.040 0.000 0.904 22 L HN 0.288 nan 8.230 nan 0.000 0.435 23 L N -1.225 120.006 121.223 0.014 0.000 2.083 23 L HA -0.204 4.111 4.340 -0.040 0.000 0.209 23 L C 2.656 179.536 176.870 0.017 0.000 1.083 23 L CA 1.083 55.928 54.840 0.010 0.000 0.752 23 L CB -0.424 41.625 42.059 -0.018 0.000 0.899 23 L HN 0.198 nan 8.230 nan 0.000 0.433 24 S N -0.561 115.146 115.700 0.012 0.000 2.368 24 S HA -0.209 4.237 4.470 -0.040 0.000 0.224 24 S C 1.830 176.442 174.600 0.020 0.000 1.029 24 S CA 1.371 59.578 58.200 0.013 0.000 0.988 24 S CB -0.126 63.079 63.200 0.008 0.000 0.838 24 S HN 0.385 nan 8.310 nan 0.000 0.462 25 E N 1.871 122.085 120.200 0.024 0.000 2.051 25 E HA -0.130 4.196 4.350 -0.040 0.000 0.192 25 E C 2.131 178.753 176.600 0.036 0.000 0.991 25 E CA 1.189 57.606 56.400 0.028 0.000 0.799 25 E CB -0.163 29.556 29.700 0.031 0.000 0.748 25 E HN 0.355 nan 8.360 nan 0.000 0.449 26 R N -0.599 119.929 120.500 0.048 0.000 2.081 26 R HA -0.099 4.217 4.340 -0.040 0.000 0.235 26 R C 2.335 178.667 176.300 0.053 0.000 1.131 26 R CA 1.515 57.653 56.100 0.064 0.000 0.960 26 R CB -0.659 29.695 30.300 0.090 0.000 0.856 26 R HN 0.344 nan 8.270 nan 0.000 0.436 27 G N 0.434 109.258 108.800 0.040 0.000 2.418 27 G HA2 -0.255 3.680 3.960 -0.040 0.000 0.217 27 G HA3 -0.255 3.680 3.960 -0.040 0.000 0.217 27 G C 1.381 176.295 174.900 0.023 0.000 1.158 27 G CA 0.514 45.633 45.100 0.030 0.000 0.771 27 G HN 0.318 nan 8.290 nan 0.000 0.545 28 R N -0.254 120.259 120.500 0.022 0.000 2.081 28 R HA 0.076 4.392 4.340 -0.040 0.000 0.235 28 R C 2.609 178.921 176.300 0.019 0.000 1.131 28 R CA 0.860 56.970 56.100 0.017 0.000 0.960 28 R CB -0.451 29.859 30.300 0.016 0.000 0.856 28 R HN 0.330 nan 8.270 nan 0.000 0.436 29 L N 0.559 121.798 121.223 0.026 0.000 2.027 29 L HA -0.149 4.166 4.340 -0.040 0.000 0.206 29 L C 2.567 179.452 176.870 0.026 0.000 1.074 29 L CA 1.085 55.941 54.840 0.027 0.000 0.745 29 L CB -0.628 41.451 42.059 0.035 0.000 0.898 29 L HN 0.140 nan 8.230 nan 0.000 0.433 30 V N -3.190 116.741 119.914 0.030 0.000 2.515 30 V HA -0.237 3.859 4.120 -0.040 0.000 0.250 30 V C 2.131 178.232 176.094 0.013 0.000 1.058 30 V CA 1.283 63.599 62.300 0.025 0.000 1.064 30 V CB -0.780 31.063 31.823 0.033 0.000 0.675 30 V HN 0.485 nan 8.190 nan 0.000 0.461 31 Q N 0.260 120.065 119.800 0.008 0.000 2.119 31 Q HA -0.222 4.094 4.340 -0.040 0.000 0.201 31 Q C 2.332 178.336 176.000 0.005 0.000 0.972 31 Q CA 1.962 57.763 55.803 -0.003 0.000 0.847 31 Q CB -0.172 28.565 28.738 -0.002 0.000 0.903 31 Q HN 0.756 nan 8.270 nan 0.000 0.433 32 E N 1.158 121.366 120.200 0.014 0.000 2.072 32 E HA -0.130 4.195 4.350 -0.040 0.000 0.191 32 E C 1.691 178.308 176.600 0.027 0.000 0.985 32 E CA 0.984 57.395 56.400 0.018 0.000 0.801 32 E CB -0.161 29.549 29.700 0.017 0.000 0.750 32 E HN 0.311 nan 8.360 nan 0.000 0.452 33 I N 0.069 120.657 120.570 0.030 0.000 2.208 33 I HA -0.206 3.940 4.170 -0.040 0.000 0.245 33 I C 2.336 178.498 176.117 0.076 0.000 1.097 33 I CA 1.242 62.568 61.300 0.042 0.000 1.363 33 I CB -0.612 37.410 38.000 0.036 0.000 1.051 33 I HN 0.275 nan 8.210 nan 0.000 0.413 34 G N 1.614 110.453 108.800 0.064 0.000 2.440 34 G HA2 -0.294 3.642 3.960 -0.040 0.000 0.218 34 G HA3 -0.294 3.642 3.960 -0.040 0.000 0.218 34 G C 1.690 176.670 174.900 0.134 0.000 1.154 34 G CA 1.081 46.230 45.100 0.082 0.000 0.767 34 G HN 0.457 nan 8.290 nan 0.000 0.552 35 R N 0.166 120.706 120.500 0.067 0.000 2.092 35 R HA 0.174 4.490 4.340 -0.040 0.000 0.231 35 R C 2.331 178.676 176.300 0.075 0.000 1.119 35 R CA 1.175 57.315 56.100 0.066 0.000 0.970 35 R CB -0.692 29.628 30.300 0.034 0.000 0.864 35 R HN 0.362 nan 8.270 nan 0.000 0.440 36 L N 0.636 121.897 121.223 0.064 0.000 2.056 36 L HA -0.126 4.190 4.340 -0.040 0.000 0.207 36 L C 2.774 179.673 176.870 0.049 0.000 1.078 36 L CA 1.595 56.463 54.840 0.046 0.000 0.749 36 L CB -0.503 41.577 42.059 0.033 0.000 0.901 36 L HN 0.347 nan 8.230 nan 0.000 0.433 37 Q N -0.768 119.079 119.800 0.079 0.000 2.084 37 Q HA -0.180 4.136 4.340 -0.040 0.000 0.202 37 Q C 2.196 178.195 176.000 -0.002 0.000 0.978 37 Q CA 2.033 57.852 55.803 0.026 0.000 0.844 37 Q CB -0.192 28.565 28.738 0.032 0.000 0.898 37 Q HN 0.460 nan 8.270 nan 0.000 0.426 38 T N 0.716 115.345 114.554 0.124 0.000 2.674 38 T HA -0.212 4.113 4.350 -0.040 0.000 0.265 38 T C 1.644 176.368 174.700 0.040 0.000 1.039 38 T CA 1.524 63.684 62.100 0.101 0.000 1.150 38 T CB -0.221 68.748 68.868 0.169 0.000 0.864 38 T HN 0.388 nan 8.240 nan 0.000 0.427 39 E N 0.482 120.707 120.200 0.041 0.000 2.118 39 E HA -0.094 4.232 4.350 -0.040 0.000 0.195 39 E C 1.667 178.272 176.600 0.008 0.000 0.992 39 E CA 0.885 57.299 56.400 0.023 0.000 0.804 39 E CB -0.140 29.574 29.700 0.023 0.000 0.741 39 E HN 0.447 nan 8.360 nan 0.000 0.458 40 L N -0.603 120.621 121.223 0.001 0.000 2.592 40 L HA 0.244 4.560 4.340 -0.040 0.000 0.227 40 L C 1.188 178.044 176.870 -0.023 0.000 1.127 40 L CA 0.243 55.078 54.840 -0.009 0.000 0.884 40 L CB 0.325 42.378 42.059 -0.009 0.000 1.065 40 L HN 0.337 nan 8.230 nan 0.000 0.457 41 G N 1.227 110.007 108.800 -0.033 0.000 2.246 41 G HA2 -0.271 3.665 3.960 -0.040 0.000 0.273 41 G HA3 -0.271 3.665 3.960 -0.040 0.000 0.273 41 G C -0.059 174.797 174.900 -0.074 0.000 1.055 41 G CA 0.028 45.099 45.100 -0.049 0.000 0.851 41 G HN 0.248 nan 8.290 nan 0.000 0.500 42 L N 0.779 121.940 121.223 -0.104 0.000 2.344 42 L HA 0.574 4.889 4.340 -0.040 0.000 0.272 42 L C -1.313 175.427 176.870 -0.217 0.000 1.035 42 L CA -2.455 52.316 54.840 -0.115 0.000 0.807 42 L CB 1.558 43.570 42.059 -0.078 0.000 1.237 42 L HN -0.016 nan 8.230 nan 0.000 0.442 43 P HA 0.070 nan 4.420 nan 0.000 0.272 43 P C -0.420 176.773 177.300 -0.178 0.000 1.230 43 P CA -0.168 62.830 63.100 -0.170 0.000 0.788 43 P CB 1.023 32.702 31.700 -0.036 0.000 0.949 44 H N -0.170 118.939 119.070 0.064 0.000 2.486 44 H HA 0.041 4.573 4.556 -0.040 0.000 0.287 44 H C 0.169 175.546 175.328 0.081 0.000 1.010 44 H CA 0.519 56.603 56.048 0.061 0.000 1.324 44 H CB -0.275 29.529 29.762 0.069 0.000 1.446 44 H HN 0.419 nan 8.280 nan 0.000 0.537 45 Y N 2.582 122.936 120.300 0.090 0.000 2.486 45 Y HA 0.180 4.702 4.550 -0.048 0.000 0.348 45 Y C -0.339 175.566 175.900 0.008 0.000 1.000 45 Y CA -0.521 57.606 58.100 0.045 0.000 1.253 45 Y CB 0.414 38.898 38.460 0.040 0.000 1.140 45 Y HN -0.051 nan 8.280 nan 0.000 0.526 46 D N 8.564 128.803 120.400 -0.270 0.000 2.375 46 D HA 0.283 4.898 4.640 -0.040 0.000 0.259 46 D C -2.265 173.854 176.300 -0.300 0.000 1.235 46 D CA -2.147 51.736 54.000 -0.196 0.000 0.924 46 D CB 1.788 42.512 40.800 -0.127 0.000 1.143 46 D HN 0.288 nan 8.370 nan 0.000 0.529 47 P HA -0.112 nan 4.420 nan 0.000 0.218 47 P C 1.324 178.541 177.300 -0.139 0.000 1.148 47 P CA 0.972 63.946 63.100 -0.211 0.000 0.822 47 P CB 0.499 32.159 31.700 -0.066 0.000 0.784 48 K N -0.052 120.287 120.400 -0.102 0.000 2.057 48 K HA -0.208 4.088 4.320 -0.040 0.000 0.207 48 K C 2.329 178.866 176.600 -0.105 0.000 1.049 48 K CA 1.311 57.551 56.287 -0.077 0.000 0.931 48 K CB -0.165 32.304 32.500 -0.052 0.000 0.714 48 K HN -0.211 nan 8.250 nan 0.000 0.440 49 R N 1.389 121.805 120.500 -0.139 0.000 2.092 49 R HA -0.079 4.237 4.340 -0.040 0.000 0.231 49 R C 1.629 177.775 176.300 -0.258 0.000 1.119 49 R CA 1.944 57.944 56.100 -0.167 0.000 0.970 49 R CB -0.282 29.915 30.300 -0.173 0.000 0.864 49 R HN 0.345 nan 8.270 nan 0.000 0.440 50 E N 0.209 120.218 120.200 -0.318 0.000 2.077 50 E HA -0.183 4.143 4.350 -0.040 0.000 0.193 50 E C 1.853 178.333 176.600 -0.199 0.000 0.989 50 E CA 1.546 57.703 56.400 -0.405 0.000 0.800 50 E CB -0.046 29.477 29.700 -0.295 0.000 0.746 50 E HN 0.537 nan 8.360 nan 0.000 0.452 51 E N 0.733 120.856 120.200 -0.128 0.000 2.110 51 E HA -0.226 4.100 4.350 -0.040 0.000 0.193 51 E C 2.152 178.692 176.600 -0.100 0.000 0.988 51 E CA 0.972 57.325 56.400 -0.077 0.000 0.804 51 E CB -0.096 29.572 29.700 -0.053 0.000 0.745 51 E HN 0.325 nan 8.360 nan 0.000 0.458 52 E N 1.149 121.285 120.200 -0.107 0.000 2.077 52 E HA -0.222 4.104 4.350 -0.040 0.000 0.193 52 E C 2.105 178.598 176.600 -0.178 0.000 0.989 52 E CA 1.124 57.481 56.400 -0.072 0.000 0.800 52 E CB -0.062 29.623 29.700 -0.025 0.000 0.746 52 E HN 0.234 nan 8.360 nan 0.000 0.452 53 M N 0.445 119.860 119.600 -0.307 0.000 2.132 53 M HA -0.105 4.350 4.480 -0.040 0.000 0.263 53 M C 2.495 178.317 176.300 -0.796 0.000 1.065 53 M CA 1.201 56.072 55.300 -0.716 0.000 1.122 53 M CB -0.212 32.145 32.600 -0.405 0.000 1.365 53 M HN 0.177 nan 8.290 nan 0.000 0.411 54 L N -0.080 120.954 121.223 -0.314 0.000 2.191 54 L HA -0.166 4.150 4.340 -0.040 0.000 0.212 54 L C 2.832 179.556 176.870 -0.243 0.000 1.103 54 L CA 0.897 55.609 54.840 -0.214 0.000 0.769 54 L CB -0.937 41.105 42.059 -0.028 0.000 0.908 54 L HN 0.303 nan 8.230 nan 0.000 0.438 55 A N 0.607 123.295 122.820 -0.221 0.000 1.858 55 A HA -0.250 4.045 4.320 -0.040 0.000 0.216 55 A C 2.165 179.701 177.584 -0.079 0.000 1.190 55 A CA 1.900 53.871 52.037 -0.111 0.000 0.617 55 A CB -0.964 18.009 19.000 -0.045 0.000 0.827 55 A HN 0.599 nan 8.150 nan 0.000 0.443 56 Y N -1.317 118.951 120.300 -0.054 0.000 2.395 56 Y HA 0.201 4.729 4.550 -0.035 0.000 0.293 56 Y C 1.746 177.599 175.900 -0.079 0.000 1.123 56 Y CA 0.713 58.779 58.100 -0.057 0.000 1.227 56 Y CB -0.499 37.927 38.460 -0.057 0.000 1.012 56 Y HN 0.124 nan 8.280 nan 0.000 0.552 57 L N 0.929 121.976 121.223 -0.294 0.000 2.072 57 L HA -0.123 4.193 4.340 -0.040 0.000 0.205 57 L C 2.710 179.520 176.870 -0.101 0.000 1.079 57 L CA 1.845 56.547 54.840 -0.229 0.000 0.752 57 L CB -0.808 40.897 42.059 -0.591 0.000 0.906 57 L HN 0.474 nan 8.230 nan 0.000 0.436 58 T N -2.897 111.599 114.554 -0.097 0.000 2.904 58 T HA -0.018 4.308 4.350 -0.040 0.000 0.267 58 T C 1.909 176.612 174.700 0.005 0.000 1.059 58 T CA 0.775 62.858 62.100 -0.028 0.000 1.137 58 T CB -0.225 68.627 68.868 -0.027 0.000 0.879 58 T HN 0.275 nan 8.240 nan 0.000 0.467 59 A N 1.782 124.609 122.820 0.013 0.000 1.929 59 A HA 0.017 4.312 4.320 -0.040 0.000 0.216 59 A C 2.216 179.825 177.584 0.043 0.000 1.176 59 A CA 1.510 53.566 52.037 0.033 0.000 0.628 59 A CB -0.624 18.404 19.000 0.046 0.000 0.816 59 A HN 0.650 nan 8.150 nan 0.000 0.444 60 E N 0.122 120.356 120.200 0.057 0.000 2.442 60 E HA -0.068 4.257 4.350 -0.040 0.000 0.195 60 E C 0.280 176.915 176.600 0.058 0.000 1.030 60 E CA -0.205 56.231 56.400 0.060 0.000 0.869 60 E CB -0.172 29.576 29.700 0.080 0.000 0.857 60 E HN 0.508 nan 8.360 nan 0.000 0.505 61 N N 2.123 120.857 118.700 0.056 0.000 2.374 61 N HA -0.072 4.644 4.740 -0.040 0.000 0.269 61 N C -1.523 174.030 175.510 0.071 0.000 1.310 61 N CA -0.595 52.499 53.050 0.074 0.000 0.877 61 N CB 1.136 39.669 38.487 0.076 0.000 1.096 61 N HN 0.089 nan 8.380 nan 0.000 0.484 62 P HA 0.224 nan 4.420 nan 0.000 0.261 62 P C 0.337 177.671 177.300 0.057 0.000 1.268 62 P CA 0.208 63.344 63.100 0.060 0.000 0.833 62 P CB 0.004 31.739 31.700 0.057 0.000 1.231 63 G N 2.442 111.292 108.800 0.083 0.000 2.796 63 G HA2 -0.158 3.778 3.960 -0.040 0.000 0.571 63 G HA3 -0.158 3.778 3.960 -0.040 0.000 0.571 63 G C -1.773 173.149 174.900 0.037 0.000 1.370 63 G CA -0.142 44.996 45.100 0.064 0.000 0.856 63 G HN 0.077 nan 8.290 nan 0.000 0.538 64 P HA 0.100 nan 4.420 nan 0.000 0.233 64 P C 0.722 177.947 177.300 -0.124 0.000 1.167 64 P CA 0.576 63.598 63.100 -0.129 0.000 0.770 64 P CB 0.039 31.604 31.700 -0.225 0.000 0.837 65 F N 1.875 121.835 119.950 0.017 0.000 2.518 65 F HA 0.191 4.703 4.527 -0.026 0.000 0.359 65 F C -1.531 174.280 175.800 0.019 0.000 1.118 65 F CA -2.054 55.956 58.000 0.016 0.000 1.287 65 F CB -0.339 38.674 39.000 0.021 0.000 1.132 65 F HN -0.129 nan 8.300 nan 0.000 0.587 66 P HA 0.078 nan 4.420 nan 0.000 0.274 66 P C -0.042 177.328 177.300 0.116 0.000 1.237 66 P CA -0.216 62.959 63.100 0.124 0.000 0.793 66 P CB 0.744 32.500 31.700 0.093 0.000 0.977 67 D N 0.907 121.353 120.400 0.077 0.000 2.158 67 D HA -0.191 4.425 4.640 -0.040 0.000 0.197 67 D C 1.652 177.979 176.300 0.045 0.000 0.995 67 D CA 1.361 55.394 54.000 0.056 0.000 0.846 67 D CB -0.205 40.616 40.800 0.036 0.000 0.941 67 D HN 0.519 nan 8.370 nan 0.000 0.456 68 E N 0.342 120.567 120.200 0.042 0.000 2.118 68 E HA -0.155 4.170 4.350 -0.040 0.000 0.195 68 E C 1.945 178.557 176.600 0.021 0.000 0.992 68 E CA 1.114 57.531 56.400 0.029 0.000 0.804 68 E CB -1.014 28.704 29.700 0.029 0.000 0.741 68 E HN 0.239 nan 8.360 nan 0.000 0.458 69 T N 1.896 116.473 114.554 0.038 0.000 2.812 69 T HA -0.009 4.317 4.350 -0.040 0.000 0.264 69 T C 1.976 176.634 174.700 -0.070 0.000 1.042 69 T CA 0.664 62.762 62.100 -0.003 0.000 1.140 69 T CB -0.033 68.879 68.868 0.075 0.000 0.870 69 T HN 0.037 nan 8.240 nan 0.000 0.445 70 I N 1.633 122.198 120.570 -0.010 0.000 2.226 70 I HA -0.119 4.027 4.170 -0.040 0.000 0.245 70 I C 2.587 178.761 176.117 0.094 0.000 1.100 70 I CA 1.335 62.661 61.300 0.043 0.000 1.374 70 I CB -1.015 37.052 38.000 0.112 0.000 1.057 70 I HN 0.234 nan 8.210 nan 0.000 0.413 71 R N 1.089 121.611 120.500 0.037 0.000 2.083 71 R HA -0.187 4.128 4.340 -0.040 0.000 0.237 71 R C 2.277 178.565 176.300 -0.020 0.000 1.137 71 R CA 1.442 57.553 56.100 0.018 0.000 0.951 71 R CB 0.024 30.329 30.300 0.008 0.000 0.851 71 R HN 0.138 nan 8.270 nan 0.000 0.434 72 K N 0.677 121.050 120.400 -0.045 0.000 2.057 72 K HA -0.104 4.191 4.320 -0.040 0.000 0.206 72 K C 2.177 178.685 176.600 -0.154 0.000 1.050 72 K CA 1.143 57.382 56.287 -0.080 0.000 0.935 72 K CB -0.360 32.101 32.500 -0.065 0.000 0.715 72 K HN 0.304 nan 8.250 nan 0.000 0.439 73 L N -0.499 120.600 121.223 -0.207 0.000 2.046 73 L HA -0.148 4.168 4.340 -0.040 0.000 0.208 73 L C 2.382 178.962 176.870 -0.483 0.000 1.077 73 L CA 1.222 55.853 54.840 -0.348 0.000 0.747 73 L CB -0.421 41.362 42.059 -0.459 0.000 0.896 73 L HN 0.003 nan 8.230 nan 0.000 0.432 74 F N 0.225 119.918 119.950 -0.430 0.000 2.234 74 F HA -0.143 4.365 4.527 -0.031 0.000 0.299 74 F C 2.487 177.569 175.800 -1.196 0.000 1.087 74 F CA 1.183 58.717 58.000 -0.776 0.000 1.340 74 F CB -0.261 38.315 39.000 -0.706 0.000 1.031 74 F HN -0.086 nan 8.300 nan 0.000 0.500 75 K N -0.093 120.006 120.400 -0.501 0.000 2.097 75 K HA -0.156 4.139 4.320 -0.040 0.000 0.206 75 K C 1.940 178.421 176.600 -0.198 0.000 1.049 75 K CA 1.149 57.270 56.287 -0.275 0.000 0.933 75 K CB -0.128 32.337 32.500 -0.058 0.000 0.717 75 K HN 0.153 nan 8.250 nan 0.000 0.442 76 E N 0.876 120.939 120.200 -0.227 0.000 2.106 76 E HA -0.123 4.202 4.350 -0.040 0.000 0.192 76 E C 2.022 178.531 176.600 -0.153 0.000 0.984 76 E CA 0.903 57.211 56.400 -0.154 0.000 0.806 76 E CB -0.117 29.483 29.700 -0.167 0.000 0.750 76 E HN 0.354 nan 8.360 nan 0.000 0.458 77 I N 0.469 120.872 120.570 -0.278 0.000 2.252 77 I HA -0.242 3.903 4.170 -0.040 0.000 0.245 77 I C 2.051 178.194 176.117 0.043 0.000 1.102 77 I CA 0.815 62.007 61.300 -0.181 0.000 1.385 77 I CB -0.278 37.542 38.000 -0.299 0.000 1.064 77 I HN -0.018 nan 8.210 nan 0.000 0.414 78 F N 1.401 121.365 119.950 0.023 0.000 2.186 78 F HA -0.141 4.373 4.527 -0.021 0.000 0.299 78 F C 2.430 178.239 175.800 0.015 0.000 1.090 78 F CA 1.026 59.038 58.000 0.021 0.000 1.307 78 F CB -1.129 37.876 39.000 0.009 0.000 1.019 78 F HN -0.029 nan 8.300 nan 0.000 0.489 79 K N 0.101 120.612 120.400 0.186 0.000 2.097 79 K HA -0.035 4.261 4.320 -0.040 0.000 0.205 79 K C 2.306 178.958 176.600 0.086 0.000 1.050 79 K CA 1.103 57.466 56.287 0.127 0.000 0.938 79 K CB -0.449 32.102 32.500 0.085 0.000 0.718 79 K HN 0.184 nan 8.250 nan 0.000 0.442 80 A N 1.057 123.911 122.820 0.055 0.000 1.972 80 A HA -0.136 4.159 4.320 -0.040 0.000 0.219 80 A C 2.136 179.748 177.584 0.047 0.000 1.169 80 A CA 1.726 53.782 52.037 0.032 0.000 0.635 80 A CB -0.362 18.639 19.000 0.002 0.000 0.810 80 A HN 0.158 nan 8.150 nan 0.000 0.446 81 S N -0.185 115.563 115.700 0.080 0.000 2.406 81 S HA 0.001 4.446 4.470 -0.040 0.000 0.228 81 S C 1.754 176.388 174.600 0.056 0.000 1.020 81 S CA 1.042 59.287 58.200 0.075 0.000 0.965 81 S CB -0.376 62.894 63.200 0.116 0.000 0.798 81 S HN 0.524 nan 8.310 nan 0.000 0.488 82 L N 1.426 122.696 121.223 0.079 0.000 2.079 82 L HA -0.148 4.167 4.340 -0.040 0.000 0.210 82 L C 2.061 178.955 176.870 0.040 0.000 1.081 82 L CA 1.178 56.065 54.840 0.078 0.000 0.752 82 L CB -0.591 41.552 42.059 0.141 0.000 0.896 82 L HN 0.205 nan 8.230 nan 0.000 0.433 83 D N -0.362 120.061 120.400 0.038 0.000 2.411 83 D HA -0.122 4.494 4.640 -0.040 0.000 0.226 83 D C 1.744 178.043 176.300 -0.002 0.000 0.988 83 D CA 0.901 54.911 54.000 0.017 0.000 0.938 83 D CB 0.221 41.032 40.800 0.018 0.000 0.883 83 D HN 0.289 nan 8.370 nan 0.000 0.525 84 L N -1.303 119.914 121.223 -0.010 0.000 2.641 84 L HA 0.212 4.528 4.340 -0.040 0.000 0.207 84 L C 2.035 178.858 176.870 -0.078 0.000 1.049 84 L CA -0.135 54.687 54.840 -0.030 0.000 0.866 84 L CB -0.073 41.979 42.059 -0.012 0.000 1.264 84 L HN -0.158 nan 8.230 nan 0.000 0.483 85 E N 0.489 120.634 120.200 -0.092 0.000 2.333 85 E HA -0.190 4.135 4.350 -0.040 0.000 0.198 85 E C 1.543 177.865 176.600 -0.462 0.000 1.007 85 E CA 0.863 57.133 56.400 -0.216 0.000 0.845 85 E CB 0.380 30.015 29.700 -0.110 0.000 0.766 85 E HN 0.342 nan 8.360 nan 0.000 0.507 86 E N -0.569 119.488 120.200 -0.239 0.000 2.307 86 E HA 0.021 4.347 4.350 -0.040 0.000 0.195 86 E C 1.392 177.921 176.600 -0.118 0.000 0.975 86 E CA 0.247 56.534 56.400 -0.188 0.000 0.878 86 E CB 0.455 30.132 29.700 -0.039 0.000 0.845 86 E HN 0.110 nan 8.360 nan 0.000 0.488 87 R N 0.760 121.207 120.500 -0.090 0.000 1.888 87 R HA 0.182 4.498 4.340 -0.040 0.000 0.123 87 R C 1.021 177.290 176.300 -0.052 0.000 1.949 87 R CA -0.329 55.740 56.100 -0.052 0.000 1.713 87 R CB -1.184 29.098 30.300 -0.030 0.000 1.367 87 R HN 0.027 nan 8.270 nan 0.000 0.489 88 Q N 2.275 122.054 119.800 -0.035 0.000 2.262 88 Q HA 0.029 4.345 4.340 -0.040 0.000 0.272 88 Q C -1.005 174.975 176.000 -0.033 0.000 1.076 88 Q CA 0.637 56.425 55.803 -0.026 0.000 0.905 88 Q CB 0.433 29.162 28.738 -0.015 0.000 1.182 88 Q HN 0.176 nan 8.270 nan 0.000 0.390 89 D N 2.340 122.723 120.400 -0.029 0.000 2.687 89 D HA 0.296 4.912 4.640 -0.040 0.000 0.264 89 D C -0.471 175.824 176.300 -0.007 0.000 1.091 89 D CA -0.500 53.486 54.000 -0.025 0.000 1.123 89 D CB 1.387 42.166 40.800 -0.034 0.000 1.407 89 D HN 0.580 nan 8.370 nan 0.000 0.591 90 Q N 0.000 119.800 119.800 0.000 0.000 2.315 90 Q HA 0.000 4.316 4.340 -0.040 0.000 0.214 90 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 90 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 90 Q HN 0.000 nan 8.270 nan 0.000 0.481