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 2ef7_1_B DATA FIRST_RESID 4 DATA SEQUENCE EIVKEYXKTQ VISVTKDAKL NDIAKVXTEK NIGSVIVVDG NKPVGIITER DATA SEQUENCE DIVKAIGKGK SLETKAEEFX TASLITIRED SPITGALALX RQFNIRHLPV DATA SEQUENCE VDDKGNLKGI ISIRDITRAI DDXXXXXGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.672 176.600 0.121 0.000 1.382 4 E CA 0.000 56.481 56.400 0.135 0.000 0.976 4 E CB 0.000 29.815 29.700 0.192 0.000 0.812 5 I N -1.630 119.023 120.570 0.138 0.000 2.797 5 I HA 0.455 4.624 4.170 -0.001 0.000 0.307 5 I C 1.177 177.380 176.117 0.143 0.000 1.033 5 I CA -1.053 60.309 61.300 0.104 0.000 1.071 5 I CB 1.407 39.442 38.000 0.059 0.000 1.255 5 I HN 0.359 nan 8.210 nan 0.000 0.445 6 V N 2.726 122.700 119.914 0.100 0.000 2.278 6 V HA -0.312 3.808 4.120 -0.001 0.000 0.251 6 V C 2.602 178.753 176.094 0.094 0.000 1.062 6 V CA 2.750 65.111 62.300 0.101 0.000 1.038 6 V CB -1.047 30.810 31.823 0.057 0.000 0.646 6 V HN 0.987 nan 8.190 nan 0.000 0.447 7 K N 0.111 120.542 120.400 0.052 0.000 2.113 7 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 7 K C 1.895 178.484 176.600 -0.018 0.000 1.047 7 K CA 2.064 58.362 56.287 0.018 0.000 0.928 7 K CB -0.160 32.343 32.500 0.004 0.000 0.716 7 K HN 0.664 nan 8.250 nan 0.000 0.446 8 E N -1.226 118.949 120.200 -0.043 0.000 2.482 8 E HA -0.059 4.290 4.350 -0.001 0.000 0.196 8 E C -0.236 176.089 176.600 -0.457 0.000 1.047 8 E CA 0.304 56.566 56.400 -0.230 0.000 0.869 8 E CB 0.139 29.671 29.700 -0.280 0.000 0.836 8 E HN 0.245 nan 8.360 nan 0.000 0.520 12 T N 3.745 118.305 114.554 0.010 0.000 2.867 12 T HA 0.061 4.411 4.350 -0.001 0.000 0.297 12 T C -0.611 174.092 174.700 0.005 0.000 0.989 12 T CA 0.510 62.613 62.100 0.004 0.000 1.159 12 T CB 0.505 69.371 68.868 -0.002 0.000 0.928 12 T HN 0.517 nan 8.240 nan 0.000 0.538 13 Q N 2.326 122.128 119.800 0.003 0.000 2.520 13 Q HA 0.339 4.678 4.340 -0.001 0.000 0.237 13 Q C -0.198 175.800 176.000 -0.002 0.000 0.875 13 Q CA -0.455 55.349 55.803 0.001 0.000 1.028 13 Q CB 0.948 29.688 28.738 0.003 0.000 1.534 13 Q HN 0.533 nan 8.270 nan 0.000 0.471 14 V N 1.658 121.569 119.914 -0.004 0.000 3.643 14 V HA 0.406 4.525 4.120 -0.001 0.000 0.280 14 V C 0.648 176.737 176.094 -0.008 0.000 1.351 14 V CA 0.007 62.303 62.300 -0.006 0.000 1.073 14 V CB 0.285 32.105 31.823 -0.006 0.000 0.863 14 V HN 0.628 nan 8.190 nan 0.000 0.436 15 I N 3.003 123.569 120.570 -0.008 0.000 2.638 15 I HA 0.605 4.774 4.170 -0.001 0.000 0.286 15 I C 0.343 176.451 176.117 -0.014 0.000 1.088 15 I CA 0.778 62.073 61.300 -0.009 0.000 1.397 15 I CB 1.270 39.266 38.000 -0.007 0.000 1.414 15 I HN 0.619 nan 8.210 nan 0.000 0.566 16 S N 5.944 121.635 115.700 -0.016 0.000 2.752 16 S HA 0.878 5.347 4.470 -0.001 0.000 0.284 16 S C -0.763 173.824 174.600 -0.022 0.000 1.189 16 S CA -0.255 57.931 58.200 -0.023 0.000 0.835 16 S CB 1.173 64.357 63.200 -0.026 0.000 1.192 16 S HN 1.229 nan 8.310 nan 0.000 0.506 17 V N -1.391 118.505 119.914 -0.030 0.000 3.049 17 V HA 0.895 5.014 4.120 -0.001 0.000 0.309 17 V C -0.009 176.064 176.094 -0.035 0.000 1.148 17 V CA -0.360 61.924 62.300 -0.026 0.000 0.990 17 V CB 1.072 32.880 31.823 -0.024 0.000 1.039 17 V HN 1.354 nan 8.190 nan 0.000 0.430 18 T N -0.114 114.424 114.554 -0.027 0.000 2.828 18 T HA 0.325 4.675 4.350 -0.001 0.000 0.290 18 T C 0.999 175.675 174.700 -0.040 0.000 1.019 18 T CA 0.077 62.159 62.100 -0.029 0.000 1.031 18 T CB 0.997 69.855 68.868 -0.017 0.000 1.001 18 T HN 1.134 nan 8.240 nan 0.000 0.531 19 K N 0.300 120.675 120.400 -0.043 0.000 2.360 19 K HA -0.123 4.196 4.320 -0.001 0.000 0.201 19 K C 0.834 177.414 176.600 -0.033 0.000 1.046 19 K CA 1.470 57.725 56.287 -0.053 0.000 0.945 19 K CB -0.265 32.208 32.500 -0.046 0.000 0.750 19 K HN 0.711 nan 8.250 nan 0.000 0.464 20 D N 0.879 121.271 120.400 -0.014 0.000 2.349 20 D HA 0.112 4.752 4.640 -0.001 0.000 0.214 20 D C 0.353 176.665 176.300 0.020 0.000 1.063 20 D CA -0.240 53.763 54.000 0.005 0.000 0.847 20 D CB 0.054 40.858 40.800 0.005 0.000 0.933 20 D HN 0.291 nan 8.370 nan 0.000 0.513 21 A N 0.833 123.661 122.820 0.014 0.000 2.531 21 A HA 0.151 4.471 4.320 -0.001 0.000 0.236 21 A C 0.435 178.063 177.584 0.074 0.000 1.062 21 A CA -0.068 51.987 52.037 0.031 0.000 0.760 21 A CB 0.187 19.199 19.000 0.019 0.000 0.995 21 A HN 0.115 nan 8.150 nan 0.000 0.501 22 K N 1.688 122.133 120.400 0.074 0.000 2.218 22 K HA 0.216 4.535 4.320 -0.001 0.000 0.276 22 K C 1.134 177.812 176.600 0.130 0.000 1.022 22 K CA -0.367 55.977 56.287 0.095 0.000 0.946 22 K CB 1.143 33.674 32.500 0.051 0.000 1.000 22 K HN 0.703 nan 8.250 nan 0.000 0.468 23 L N 3.410 124.726 121.223 0.154 0.000 2.021 23 L HA -0.353 3.986 4.340 -0.001 0.000 0.215 23 L C 1.844 178.739 176.870 0.041 0.000 1.074 23 L CA 2.224 57.128 54.840 0.106 0.000 0.760 23 L CB -0.314 41.614 42.059 -0.218 0.000 0.889 23 L HN 0.777 nan 8.230 nan 0.000 0.433 24 N N -0.994 117.710 118.700 0.005 0.000 2.166 24 N HA -0.232 4.507 4.740 -0.001 0.000 0.186 24 N C 1.359 176.881 175.510 0.020 0.000 1.019 24 N CA 1.928 54.979 53.050 0.001 0.000 0.856 24 N CB -0.900 37.581 38.487 -0.008 0.000 0.993 24 N HN 0.391 nan 8.380 nan 0.000 0.426 25 D N 0.523 120.943 120.400 0.032 0.000 2.117 25 D HA -0.042 4.597 4.640 -0.001 0.000 0.198 25 D C 2.014 178.337 176.300 0.040 0.000 0.982 25 D CA 0.587 54.605 54.000 0.031 0.000 0.828 25 D CB -0.102 40.716 40.800 0.030 0.000 0.967 25 D HN 0.208 nan 8.370 nan 0.000 0.464 26 I N 1.585 122.195 120.570 0.066 0.000 2.127 26 I HA -0.243 3.926 4.170 -0.001 0.000 0.241 26 I C 2.564 178.716 176.117 0.058 0.000 1.075 26 I CA 0.889 62.233 61.300 0.075 0.000 1.334 26 I CB -1.404 36.684 38.000 0.146 0.000 1.040 26 I HN -0.105 nan 8.210 nan 0.000 0.405 27 A N 0.777 123.632 122.820 0.058 0.000 1.917 27 A HA -0.285 4.035 4.320 -0.001 0.000 0.219 27 A C 2.478 180.075 177.584 0.021 0.000 1.182 27 A CA 2.252 54.310 52.037 0.034 0.000 0.633 27 A CB -0.693 18.316 19.000 0.015 0.000 0.819 27 A HN 0.463 nan 8.150 nan 0.000 0.448 28 K N -0.380 120.032 120.400 0.019 0.000 2.057 28 K HA -0.021 4.298 4.320 -0.001 0.000 0.207 28 K C 0.780 177.388 176.600 0.012 0.000 1.049 28 K CA 0.908 57.202 56.287 0.012 0.000 0.931 28 K CB -0.350 32.157 32.500 0.011 0.000 0.714 28 K HN 0.284 nan 8.250 nan 0.000 0.440 32 E N 1.608 121.811 120.200 0.006 0.000 2.072 32 E HA 0.014 4.363 4.350 -0.001 0.000 0.190 32 E C 1.591 178.194 176.600 0.004 0.000 0.982 32 E CA 0.723 57.126 56.400 0.005 0.000 0.803 32 E CB 0.068 29.770 29.700 0.004 0.000 0.755 32 E HN 0.162 nan 8.360 nan 0.000 0.453 33 K N 0.827 121.229 120.400 0.004 0.000 2.432 33 K HA -0.026 4.293 4.320 -0.001 0.000 0.196 33 K C 0.315 176.918 176.600 0.005 0.000 1.038 33 K CA 0.177 56.466 56.287 0.004 0.000 0.986 33 K CB -0.273 32.228 32.500 0.003 0.000 0.782 33 K HN 0.059 nan 8.250 nan 0.000 0.485 34 N N 1.041 119.744 118.700 0.006 0.000 2.708 34 N HA -0.176 4.564 4.740 -0.001 0.000 0.255 34 N C -0.873 174.642 175.510 0.008 0.000 1.046 34 N CA 0.513 53.567 53.050 0.007 0.000 0.715 34 N CB -1.549 36.943 38.487 0.007 0.000 0.895 34 N HN 0.429 nan 8.380 nan 0.000 0.545 35 I N -4.000 116.574 120.570 0.007 0.000 2.785 35 I HA 0.760 4.930 4.170 -0.001 0.000 0.302 35 I C 1.238 177.358 176.117 0.005 0.000 1.069 35 I CA -0.737 60.568 61.300 0.007 0.000 1.045 35 I CB 2.046 40.047 38.000 0.002 0.000 1.236 35 I HN -0.006 nan 8.210 nan 0.000 0.429 36 G N 2.232 111.036 108.800 0.006 0.000 3.020 36 G HA2 0.340 4.299 3.960 -0.001 0.000 0.217 36 G HA3 0.340 4.299 3.960 -0.001 0.000 0.217 36 G C 0.222 175.104 174.900 -0.030 0.000 1.144 36 G CA 0.477 45.578 45.100 0.002 0.000 0.760 36 G HN 0.804 nan 8.290 nan 0.000 0.548 37 S N -1.583 114.086 115.700 -0.050 0.000 2.579 37 S HA 0.747 5.216 4.470 -0.001 0.000 0.272 37 S C -1.593 172.958 174.600 -0.081 0.000 1.141 37 S CA -0.873 57.255 58.200 -0.120 0.000 0.843 37 S CB 2.730 65.786 63.200 -0.239 0.000 1.122 37 S HN 0.565 nan 8.310 nan 0.000 0.468 38 V N 1.701 121.557 119.914 -0.097 0.000 3.000 38 V HA 0.436 4.556 4.120 -0.001 0.000 0.300 38 V C -1.794 174.253 176.094 -0.077 0.000 1.251 38 V CA -0.972 61.288 62.300 -0.065 0.000 0.972 38 V CB 1.800 33.597 31.823 -0.044 0.000 1.065 38 V HN 0.983 nan 8.190 nan 0.000 0.431 39 I N 5.904 126.439 120.570 -0.058 0.000 2.441 39 I HA 0.336 4.505 4.170 -0.001 0.000 0.287 39 I C 0.225 176.303 176.117 -0.065 0.000 1.049 39 I CA -0.102 61.163 61.300 -0.059 0.000 1.381 39 I CB 1.281 39.256 38.000 -0.041 0.000 1.409 39 I HN 0.276 nan 8.210 nan 0.000 0.523 40 V N 7.030 126.896 119.914 -0.080 0.000 2.394 40 V HA 0.382 4.501 4.120 -0.001 0.000 0.282 40 V C 0.176 176.231 176.094 -0.065 0.000 1.031 40 V CA -0.680 61.569 62.300 -0.085 0.000 0.881 40 V CB 1.736 33.485 31.823 -0.123 0.000 0.982 40 V HN 0.571 nan 8.190 nan 0.000 0.451 41 V N 1.250 121.133 119.914 -0.052 0.000 2.581 41 V HA 0.609 4.728 4.120 -0.001 0.000 0.303 41 V C -0.046 176.026 176.094 -0.037 0.000 1.041 41 V CA -0.662 61.613 62.300 -0.041 0.000 0.907 41 V CB 1.938 33.742 31.823 -0.033 0.000 0.994 41 V HN 0.763 nan 8.190 nan 0.000 0.442 42 D N 2.331 122.711 120.400 -0.033 0.000 3.072 42 D HA 0.492 5.131 4.640 -0.001 0.000 0.250 42 D C 1.192 177.479 176.300 -0.022 0.000 1.304 42 D CA 1.141 55.124 54.000 -0.028 0.000 0.861 42 D CB -0.123 40.661 40.800 -0.027 0.000 1.062 42 D HN 1.304 nan 8.370 nan 0.000 0.481 43 G N 1.456 110.243 108.800 -0.021 0.000 5.045 43 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.229 43 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.229 43 G C 1.150 176.040 174.900 -0.017 0.000 1.440 43 G CA 0.310 45.400 45.100 -0.017 0.000 0.936 43 G HN 0.487 nan 8.290 nan 0.000 0.690 44 N N 1.365 120.055 118.700 -0.017 0.000 2.336 44 N HA 0.089 4.828 4.740 -0.001 0.000 0.177 44 N C 0.775 176.273 175.510 -0.020 0.000 1.018 44 N CA 1.320 54.361 53.050 -0.016 0.000 0.878 44 N CB 0.044 38.522 38.487 -0.014 0.000 0.997 44 N HN 0.743 nan 8.380 nan 0.000 0.433 45 K N -0.038 120.348 120.400 -0.024 0.000 2.444 45 K HA 0.558 4.878 4.320 -0.001 0.000 0.252 45 K C -3.052 173.527 176.600 -0.035 0.000 0.993 45 K CA -2.033 54.236 56.287 -0.029 0.000 0.847 45 K CB 1.766 34.248 32.500 -0.030 0.000 1.340 45 K HN -0.259 nan 8.250 nan 0.000 0.446 46 P HA -0.015 nan 4.420 nan 0.000 0.271 46 P C 0.080 177.350 177.300 -0.051 0.000 1.216 46 P CA -0.579 62.494 63.100 -0.046 0.000 0.771 46 P CB 0.909 32.580 31.700 -0.048 0.000 0.864 47 V N 0.225 120.107 119.914 -0.053 0.000 3.451 47 V HA 0.647 4.766 4.120 -0.001 0.000 0.288 47 V C 0.506 176.565 176.094 -0.059 0.000 1.502 47 V CA 0.509 62.778 62.300 -0.052 0.000 1.026 47 V CB 0.126 31.921 31.823 -0.047 0.000 0.840 47 V HN 0.651 nan 8.190 nan 0.000 0.437 48 G N 0.338 109.097 108.800 -0.068 0.000 2.488 48 G HA2 0.617 4.576 3.960 -0.001 0.000 0.301 48 G HA3 0.617 4.576 3.960 -0.001 0.000 0.301 48 G C -2.141 172.709 174.900 -0.083 0.000 1.339 48 G CA -0.504 44.550 45.100 -0.076 0.000 0.803 48 G HN 0.114 nan 8.290 nan 0.000 0.482 49 I N -0.051 120.465 120.570 -0.091 0.000 2.769 49 I HA 0.588 4.757 4.170 -0.001 0.000 0.298 49 I C -0.716 175.318 176.117 -0.138 0.000 1.128 49 I CA -0.912 60.325 61.300 -0.104 0.000 1.031 49 I CB 1.813 39.767 38.000 -0.078 0.000 1.235 49 I HN 0.440 nan 8.210 nan 0.000 0.423 50 I N 3.683 124.164 120.570 -0.149 0.000 2.478 50 I HA 0.353 4.522 4.170 -0.001 0.000 0.287 50 I C 0.079 176.134 176.117 -0.104 0.000 1.042 50 I CA -0.298 60.929 61.300 -0.123 0.000 1.067 50 I CB 2.477 40.393 38.000 -0.139 0.000 1.233 50 I HN 0.723 nan 8.210 nan 0.000 0.431 51 T N 0.123 114.631 114.554 -0.078 0.000 2.938 51 T HA 0.404 4.754 4.350 -0.001 0.000 0.285 51 T C 0.788 175.494 174.700 0.009 0.000 1.028 51 T CA -0.675 61.374 62.100 -0.085 0.000 1.005 51 T CB 1.879 70.674 68.868 -0.122 0.000 1.157 51 T HN 0.578 nan 8.240 nan 0.000 0.550 52 E N -0.126 120.080 120.200 0.010 0.000 2.118 52 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 52 E C 2.242 178.866 176.600 0.040 0.000 0.992 52 E CA 0.948 57.366 56.400 0.030 0.000 0.804 52 E CB -0.096 29.618 29.700 0.023 0.000 0.741 52 E HN 0.590 nan 8.360 nan 0.000 0.458 53 R N 0.959 121.484 120.500 0.042 0.000 2.096 53 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 53 R C 1.601 177.939 176.300 0.064 0.000 1.127 53 R CA 1.720 57.849 56.100 0.048 0.000 0.968 53 R CB 0.062 30.395 30.300 0.055 0.000 0.861 53 R HN 0.097 nan 8.270 nan 0.000 0.440 54 D N 0.286 120.741 120.400 0.091 0.000 2.178 54 D HA -0.156 4.483 4.640 -0.001 0.000 0.201 54 D C 1.858 178.278 176.300 0.200 0.000 0.980 54 D CA 1.190 55.288 54.000 0.163 0.000 0.842 54 D CB -0.031 40.882 40.800 0.188 0.000 0.948 54 D HN 0.375 nan 8.370 nan 0.000 0.472 55 I N 0.394 121.051 120.570 0.145 0.000 2.353 55 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 55 I C 2.365 178.440 176.117 -0.071 0.000 1.119 55 I CA 0.463 61.764 61.300 0.001 0.000 1.417 55 I CB 0.037 38.054 38.000 0.030 0.000 1.078 55 I HN -0.127 nan 8.210 nan 0.000 0.421 56 V N 1.009 120.914 119.914 -0.015 0.000 2.358 56 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 56 V C 2.493 178.573 176.094 -0.024 0.000 1.047 56 V CA 1.806 64.092 62.300 -0.023 0.000 1.035 56 V CB -0.633 31.189 31.823 -0.002 0.000 0.658 56 V HN 0.401 nan 8.190 nan 0.000 0.452 57 K N 0.355 120.756 120.400 0.002 0.000 2.097 57 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 57 K C 2.172 178.765 176.600 -0.012 0.000 1.049 57 K CA 1.473 57.766 56.287 0.011 0.000 0.933 57 K CB -0.296 32.230 32.500 0.043 0.000 0.717 57 K HN 0.418 nan 8.250 nan 0.000 0.442 58 A N 1.392 124.184 122.820 -0.047 0.000 1.877 58 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 58 A C 2.076 179.581 177.584 -0.132 0.000 1.186 58 A CA 1.475 53.439 52.037 -0.120 0.000 0.620 58 A CB -0.540 18.215 19.000 -0.408 0.000 0.822 58 A HN 0.342 nan 8.150 nan 0.000 0.443 59 I N -0.400 120.085 120.570 -0.143 0.000 2.315 59 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 59 I C 2.621 178.701 176.117 -0.062 0.000 1.117 59 I CA 1.077 62.313 61.300 -0.107 0.000 1.404 59 I CB -0.649 37.292 38.000 -0.099 0.000 1.071 59 I HN 0.413 nan 8.210 nan 0.000 0.419 60 G N 0.754 109.526 108.800 -0.046 0.000 2.470 60 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.220 60 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.220 60 G C 1.628 176.517 174.900 -0.018 0.000 1.121 60 G CA 0.429 45.514 45.100 -0.025 0.000 0.766 60 G HN 0.359 nan 8.290 nan 0.000 0.553 61 K N -0.576 119.811 120.400 -0.021 0.000 2.374 61 K HA 0.301 4.621 4.320 -0.001 0.000 0.196 61 K C 1.492 178.083 176.600 -0.014 0.000 1.023 61 K CA 0.397 56.678 56.287 -0.010 0.000 1.103 61 K CB 0.583 33.084 32.500 0.002 0.000 0.848 61 K HN 0.286 nan 8.250 nan 0.000 0.528 62 G N 1.794 110.578 108.800 -0.027 0.000 2.184 62 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.206 62 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.206 62 G C -0.213 174.666 174.900 -0.035 0.000 0.995 62 G CA -0.439 44.646 45.100 -0.026 0.000 0.651 62 G HN 0.177 nan 8.290 nan 0.000 0.511 63 K N 1.300 121.669 120.400 -0.051 0.000 2.219 63 K HA 0.506 4.825 4.320 -0.001 0.000 0.258 63 K C 1.107 177.657 176.600 -0.084 0.000 1.008 63 K CA 0.433 56.681 56.287 -0.065 0.000 0.928 63 K CB 0.833 33.277 32.500 -0.093 0.000 0.983 63 K HN 0.461 nan 8.250 nan 0.000 0.484 64 S N 1.059 116.716 115.700 -0.071 0.000 2.693 64 S HA 0.199 4.669 4.470 -0.001 0.000 0.276 64 S C 1.153 175.696 174.600 -0.094 0.000 1.192 64 S CA -0.811 57.349 58.200 -0.067 0.000 0.994 64 S CB 0.508 63.685 63.200 -0.037 0.000 1.012 64 S HN 0.559 nan 8.310 nan 0.000 0.550 65 L N 0.414 121.593 121.223 -0.074 0.000 2.456 65 L HA 0.026 4.366 4.340 -0.001 0.000 0.224 65 L C 1.873 178.713 176.870 -0.050 0.000 1.148 65 L CA 0.809 55.603 54.840 -0.076 0.000 0.825 65 L CB -0.507 41.522 42.059 -0.050 0.000 0.937 65 L HN 0.693 nan 8.230 nan 0.000 0.450 66 E N -0.729 119.452 120.200 -0.032 0.000 2.472 66 E HA 0.064 4.413 4.350 -0.001 0.000 0.196 66 E C 0.550 177.163 176.600 0.022 0.000 1.033 66 E CA 0.054 56.453 56.400 -0.001 0.000 0.886 66 E CB 0.096 29.797 29.700 0.002 0.000 0.944 66 E HN 0.281 nan 8.360 nan 0.000 0.492 67 T N 2.922 117.479 114.554 0.004 0.000 2.891 67 T HA -0.034 4.316 4.350 -0.001 0.000 0.296 67 T C 0.528 175.347 174.700 0.199 0.000 1.025 67 T CA 0.617 62.756 62.100 0.066 0.000 1.149 67 T CB 0.597 69.466 68.868 0.002 0.000 1.007 67 T HN -0.050 nan 8.240 nan 0.000 0.528 68 K N 2.040 122.552 120.400 0.187 0.000 2.295 68 K HA 0.357 4.676 4.320 -0.001 0.000 0.270 68 K C 1.603 178.323 176.600 0.200 0.000 1.011 68 K CA -0.339 56.048 56.287 0.168 0.000 0.953 68 K CB 0.606 33.153 32.500 0.078 0.000 0.956 68 K HN 0.633 nan 8.250 nan 0.000 0.477 69 A N 3.257 126.099 122.820 0.037 0.000 1.884 69 A HA -0.286 4.034 4.320 -0.001 0.000 0.219 69 A C 1.932 179.289 177.584 -0.380 0.000 1.197 69 A CA 2.270 54.104 52.037 -0.340 0.000 0.637 69 A CB -0.758 18.103 19.000 -0.232 0.000 0.827 69 A HN 0.961 nan 8.150 nan 0.000 0.450 70 E N -0.153 119.952 120.200 -0.158 0.000 2.331 70 E HA -0.222 4.127 4.350 -0.001 0.000 0.199 70 E C 1.331 177.891 176.600 -0.065 0.000 1.008 70 E CA 1.392 57.724 56.400 -0.113 0.000 0.843 70 E CB -0.362 29.306 29.700 -0.054 0.000 0.761 70 E HN 0.793 nan 8.360 nan 0.000 0.507 71 E N 0.006 120.210 120.200 0.006 0.000 2.489 71 E HA 0.098 4.447 4.350 -0.001 0.000 0.193 71 E C -0.028 176.686 176.600 0.190 0.000 1.057 71 E CA 0.098 56.557 56.400 0.099 0.000 0.866 71 E CB 0.077 29.862 29.700 0.142 0.000 0.916 71 E HN 0.386 nan 8.360 nan 0.000 0.500 75 A N 2.474 125.279 122.820 -0.025 0.000 2.488 75 A HA 0.732 5.051 4.320 -0.001 0.000 0.249 75 A C 0.561 178.139 177.584 -0.010 0.000 1.083 75 A CA 0.043 52.065 52.037 -0.025 0.000 0.768 75 A CB 0.300 19.291 19.000 -0.014 0.000 1.017 75 A HN 0.977 nan 8.150 nan 0.000 0.496 76 S N 1.432 117.117 115.700 -0.026 0.000 2.583 76 S HA 0.400 4.870 4.470 -0.001 0.000 0.294 76 S C -0.018 174.540 174.600 -0.070 0.000 1.121 76 S CA -0.643 57.536 58.200 -0.036 0.000 0.910 76 S CB 0.337 63.519 63.200 -0.030 0.000 1.102 76 S HN 0.633 nan 8.310 nan 0.000 0.451 77 L N 3.972 125.136 121.223 -0.099 0.000 2.609 77 L HA 0.496 4.836 4.340 -0.001 0.000 0.230 77 L C 1.130 177.897 176.870 -0.172 0.000 1.087 77 L CA -0.002 54.773 54.840 -0.109 0.000 0.874 77 L CB 0.136 42.148 42.059 -0.078 0.000 1.114 77 L HN 0.602 nan 8.230 nan 0.000 0.488 78 I N 1.594 121.985 120.570 -0.298 0.000 2.692 78 I HA 0.040 4.210 4.170 -0.001 0.000 0.284 78 I C 0.416 176.398 176.117 -0.224 0.000 1.159 78 I CA 0.523 61.589 61.300 -0.391 0.000 1.423 78 I CB 0.990 38.500 38.000 -0.816 0.000 1.380 78 I HN 0.185 nan 8.210 nan 0.000 0.580 79 T N 5.664 120.117 114.554 -0.168 0.000 2.804 79 T HA 0.643 4.992 4.350 -0.001 0.000 0.290 79 T C -0.669 173.988 174.700 -0.072 0.000 1.099 79 T CA -0.779 61.264 62.100 -0.096 0.000 1.011 79 T CB 1.997 70.825 68.868 -0.067 0.000 1.291 79 T HN 0.594 nan 8.240 nan 0.000 0.523 80 I N -0.282 120.265 120.570 -0.039 0.000 2.894 80 I HA 0.561 4.730 4.170 -0.001 0.000 0.302 80 I C -0.975 175.136 176.117 -0.009 0.000 1.188 80 I CA -1.263 60.025 61.300 -0.020 0.000 1.014 80 I CB 2.096 40.091 38.000 -0.008 0.000 1.242 80 I HN 0.571 nan 8.210 nan 0.000 0.430 81 R N 3.995 124.493 120.500 -0.002 0.000 2.490 81 R HA 0.168 4.507 4.340 -0.001 0.000 0.278 81 R C 0.868 177.174 176.300 0.009 0.000 1.069 81 R CA -0.276 55.825 56.100 0.001 0.000 1.080 81 R CB 0.669 30.970 30.300 0.002 0.000 1.030 81 R HN 0.716 nan 8.270 nan 0.000 0.491 82 E N 0.796 121.002 120.200 0.009 0.000 2.338 82 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 82 E C 0.065 176.676 176.600 0.019 0.000 1.007 82 E CA 1.612 58.021 56.400 0.015 0.000 0.849 82 E CB -0.011 29.694 29.700 0.010 0.000 0.774 82 E HN 0.641 nan 8.360 nan 0.000 0.506 83 D N 0.783 121.192 120.400 0.015 0.000 2.323 83 D HA -0.025 4.615 4.640 -0.001 0.000 0.209 83 D C 0.376 176.688 176.300 0.021 0.000 0.973 83 D CA -0.058 53.952 54.000 0.016 0.000 0.874 83 D CB 0.095 40.901 40.800 0.011 0.000 0.930 83 D HN -0.103 nan 8.370 nan 0.000 0.521 84 S N 2.041 117.754 115.700 0.021 0.000 2.568 84 S HA 0.168 4.637 4.470 -0.001 0.000 0.282 84 S C -2.162 172.456 174.600 0.030 0.000 1.338 84 S CA -0.922 57.291 58.200 0.022 0.000 1.045 84 S CB 0.562 63.774 63.200 0.019 0.000 0.873 84 S HN 0.253 nan 8.310 nan 0.000 0.516 85 P HA 0.120 nan 4.420 nan 0.000 0.271 85 P C 1.087 178.402 177.300 0.024 0.000 1.218 85 P CA -0.356 62.761 63.100 0.029 0.000 0.780 85 P CB 0.346 32.058 31.700 0.020 0.000 0.901 86 I N 0.829 121.412 120.570 0.023 0.000 2.335 86 I HA -0.219 3.950 4.170 -0.001 0.000 0.251 86 I C 1.796 177.903 176.117 -0.016 0.000 1.129 86 I CA 2.204 63.502 61.300 -0.002 0.000 1.402 86 I CB -1.916 36.050 38.000 -0.056 0.000 1.069 86 I HN 0.281 nan 8.210 nan 0.000 0.424 87 T N -0.862 113.684 114.554 -0.014 0.000 2.929 87 T HA 0.004 4.353 4.350 -0.001 0.000 0.271 87 T C 1.926 176.626 174.700 0.001 0.000 1.085 87 T CA 0.985 63.077 62.100 -0.013 0.000 1.125 87 T CB -1.051 67.811 68.868 -0.010 0.000 0.874 87 T HN 0.542 nan 8.240 nan 0.000 0.494 88 G N 0.928 109.733 108.800 0.009 0.000 2.421 88 G HA2 0.203 4.162 3.960 -0.001 0.000 0.217 88 G HA3 0.203 4.162 3.960 -0.001 0.000 0.217 88 G C 1.826 176.739 174.900 0.023 0.000 1.143 88 G CA 0.527 45.638 45.100 0.018 0.000 0.784 88 G HN 0.693 nan 8.290 nan 0.000 0.541 89 A N 0.570 123.399 122.820 0.015 0.000 1.897 89 A HA 0.128 4.447 4.320 -0.001 0.000 0.215 89 A C 2.304 179.897 177.584 0.015 0.000 1.181 89 A CA 1.494 53.540 52.037 0.016 0.000 0.620 89 A CB -0.457 18.549 19.000 0.010 0.000 0.821 89 A HN 0.398 nan 8.150 nan 0.000 0.443 90 L N 0.047 121.271 121.223 0.001 0.000 2.042 90 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 90 L C 2.642 179.521 176.870 0.015 0.000 1.076 90 L CA 2.290 57.127 54.840 -0.004 0.000 0.749 90 L CB -0.834 41.213 42.059 -0.019 0.000 0.893 90 L HN 0.354 nan 8.230 nan 0.000 0.432 91 A N -0.560 122.273 122.820 0.023 0.000 1.902 91 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 91 A C 1.520 179.148 177.584 0.074 0.000 1.181 91 A CA 1.127 53.184 52.037 0.034 0.000 0.623 91 A CB -0.810 18.209 19.000 0.031 0.000 0.818 91 A HN 0.414 nan 8.150 nan 0.000 0.443 95 Q N -0.127 119.665 119.800 -0.013 0.000 2.124 95 Q HA -0.045 4.294 4.340 -0.001 0.000 0.202 95 Q C 0.806 176.619 176.000 -0.312 0.000 0.977 95 Q CA 1.858 57.558 55.803 -0.171 0.000 0.850 95 Q CB 0.082 28.681 28.738 -0.231 0.000 0.901 95 Q HN 0.288 nan 8.270 nan 0.000 0.429 96 F N 0.419 120.368 119.950 -0.003 0.000 2.664 96 F HA 0.172 4.698 4.527 -0.002 0.000 0.303 96 F C -0.046 175.755 175.800 0.002 0.000 1.092 96 F CA -0.370 57.630 58.000 0.000 0.000 1.305 96 F CB 0.363 39.364 39.000 0.002 0.000 1.054 96 F HN -0.034 nan 8.300 nan 0.000 0.565 97 N N 2.082 120.847 118.700 0.108 0.000 2.696 97 N HA -0.214 4.525 4.740 -0.001 0.000 0.256 97 N C -0.728 174.834 175.510 0.086 0.000 1.031 97 N CA 1.134 54.226 53.050 0.070 0.000 0.730 97 N CB -1.748 36.765 38.487 0.045 0.000 0.894 97 N HN 0.506 nan 8.380 nan 0.000 0.544 98 I N -4.079 116.544 120.570 0.089 0.000 2.769 98 I HA 0.457 4.626 4.170 -0.001 0.000 0.298 98 I C 0.814 176.947 176.117 0.027 0.000 1.128 98 I CA -1.178 60.168 61.300 0.077 0.000 1.031 98 I CB 2.132 40.188 38.000 0.093 0.000 1.235 98 I HN -0.192 nan 8.210 nan 0.000 0.423 99 R N 1.149 121.650 120.500 0.002 0.000 2.300 99 R HA 0.252 4.591 4.340 -0.001 0.000 0.199 99 R C -0.622 175.379 176.300 -0.497 0.000 0.920 99 R CA 0.212 56.189 56.100 -0.206 0.000 1.046 99 R CB 0.003 30.166 30.300 -0.229 0.000 0.984 99 R HN 0.665 nan 8.270 nan 0.000 0.493 100 H N -0.949 118.128 119.070 0.013 0.000 2.851 100 H HA 0.450 5.006 4.556 -0.000 0.000 0.372 100 H C -1.184 174.142 175.328 -0.004 0.000 1.158 100 H CA -0.612 55.439 56.048 0.006 0.000 1.159 100 H CB 1.980 31.744 29.762 0.003 0.000 1.757 100 H HN -0.157 nan 8.280 nan 0.000 0.546 101 L N 3.524 124.807 121.223 0.101 0.000 2.409 101 L HA 0.416 4.755 4.340 -0.001 0.000 0.272 101 L C -2.562 174.326 176.870 0.030 0.000 0.980 101 L CA -2.093 52.770 54.840 0.038 0.000 0.826 101 L CB 2.623 44.689 42.059 0.012 0.000 1.268 101 L HN 0.422 nan 8.230 nan 0.000 0.407 102 P HA 0.115 nan 4.420 nan 0.000 0.276 102 P C -0.857 176.439 177.300 -0.006 0.000 1.230 102 P CA -0.204 62.894 63.100 -0.003 0.000 0.776 102 P CB 1.521 33.207 31.700 -0.023 0.000 0.888 103 V N 4.470 124.385 119.914 0.002 0.000 2.398 103 V HA 0.376 4.495 4.120 -0.001 0.000 0.286 103 V C 0.868 176.959 176.094 -0.004 0.000 1.026 103 V CA -0.561 61.740 62.300 0.002 0.000 0.868 103 V CB 1.505 33.336 31.823 0.013 0.000 0.982 103 V HN 0.499 nan 8.190 nan 0.000 0.443 104 V N 1.418 121.328 119.914 -0.008 0.000 3.181 104 V HA 0.879 4.999 4.120 -0.001 0.000 0.314 104 V C -0.558 175.533 176.094 -0.006 0.000 1.173 104 V CA -0.837 61.457 62.300 -0.009 0.000 1.052 104 V CB 2.146 33.960 31.823 -0.015 0.000 1.123 104 V HN 0.817 nan 8.190 nan 0.000 0.454 105 D N -0.950 119.446 120.400 -0.006 0.000 2.549 105 D HA 0.356 4.995 4.640 -0.001 0.000 0.270 105 D C 0.203 176.499 176.300 -0.005 0.000 1.181 105 D CA -0.373 53.624 54.000 -0.004 0.000 1.070 105 D CB 0.364 41.161 40.800 -0.004 0.000 1.154 105 D HN 0.527 nan 8.370 nan 0.000 0.602 106 D N -1.357 119.041 120.400 -0.004 0.000 2.351 106 D HA -0.081 4.558 4.640 -0.001 0.000 0.216 106 D C 1.099 177.396 176.300 -0.005 0.000 0.968 106 D CA 0.873 54.871 54.000 -0.004 0.000 0.899 106 D CB 0.140 40.939 40.800 -0.002 0.000 0.907 106 D HN 0.171 nan 8.370 nan 0.000 0.514 107 K N -1.153 119.244 120.400 -0.006 0.000 2.348 107 K HA 0.269 4.588 4.320 -0.001 0.000 0.194 107 K C 1.532 178.127 176.600 -0.008 0.000 1.052 107 K CA 0.771 57.054 56.287 -0.006 0.000 1.004 107 K CB 1.105 33.602 32.500 -0.006 0.000 0.873 107 K HN 0.188 nan 8.250 nan 0.000 0.523 108 G N 1.653 110.447 108.800 -0.010 0.000 2.201 108 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.212 108 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.212 108 G C -0.139 174.753 174.900 -0.013 0.000 0.994 108 G CA -0.500 44.593 45.100 -0.013 0.000 0.644 108 G HN 0.196 nan 8.290 nan 0.000 0.508 109 N N 0.665 119.359 118.700 -0.011 0.000 2.492 109 N HA 0.291 5.031 4.740 -0.001 0.000 0.262 109 N C 0.138 175.642 175.510 -0.011 0.000 1.202 109 N CA -0.131 52.913 53.050 -0.010 0.000 0.926 109 N CB 1.482 39.964 38.487 -0.008 0.000 1.078 109 N HN 0.287 nan 8.380 nan 0.000 0.454 110 L N 2.923 124.139 121.223 -0.012 0.000 2.433 110 L HA 0.039 4.378 4.340 -0.001 0.000 0.275 110 L C 1.209 178.074 176.870 -0.008 0.000 1.128 110 L CA 0.605 55.438 54.840 -0.012 0.000 0.875 110 L CB 0.355 42.406 42.059 -0.014 0.000 1.171 110 L HN 0.373 nan 8.230 nan 0.000 0.463 111 K N 3.289 123.686 120.400 -0.005 0.000 2.306 111 K HA 0.482 4.801 4.320 -0.001 0.000 0.200 111 K C 0.594 177.195 176.600 0.001 0.000 1.083 111 K CA 0.751 57.036 56.287 -0.003 0.000 0.959 111 K CB 0.686 33.185 32.500 -0.002 0.000 0.994 111 K HN 0.760 nan 8.250 nan 0.000 0.492 112 G N 0.422 109.225 108.800 0.004 0.000 2.650 112 G HA2 0.457 4.417 3.960 -0.001 0.000 0.310 112 G HA3 0.457 4.417 3.960 -0.001 0.000 0.310 112 G C -1.816 173.094 174.900 0.017 0.000 1.270 112 G CA -0.298 44.809 45.100 0.011 0.000 0.810 112 G HN -0.026 nan 8.290 nan 0.000 0.493 113 I N 0.423 121.012 120.570 0.031 0.000 2.644 113 I HA 0.661 4.830 4.170 -0.001 0.000 0.291 113 I C -1.673 174.486 176.117 0.070 0.000 1.180 113 I CA -0.903 60.426 61.300 0.048 0.000 1.040 113 I CB 1.502 39.529 38.000 0.045 0.000 1.255 113 I HN 0.617 nan 8.210 nan 0.000 0.422 114 I N 6.868 127.483 120.570 0.074 0.000 2.569 114 I HA 0.556 4.725 4.170 -0.001 0.000 0.296 114 I C -0.413 175.736 176.117 0.054 0.000 1.028 114 I CA -0.051 61.291 61.300 0.070 0.000 1.082 114 I CB 1.951 39.985 38.000 0.057 0.000 1.264 114 I HN 0.740 nan 8.210 nan 0.000 0.429 115 S N 6.497 122.209 115.700 0.019 0.000 2.677 115 S HA 0.473 4.943 4.470 -0.001 0.000 0.304 115 S C 1.014 175.545 174.600 -0.114 0.000 1.108 115 S CA -0.881 57.248 58.200 -0.119 0.000 0.944 115 S CB 1.601 64.710 63.200 -0.152 0.000 1.127 115 S HN 0.569 nan 8.310 nan 0.000 0.511 116 I N 1.187 121.651 120.570 -0.176 0.000 2.315 116 I HA -0.140 4.029 4.170 -0.001 0.000 0.251 116 I C 2.650 178.719 176.117 -0.081 0.000 1.125 116 I CA 1.316 62.548 61.300 -0.113 0.000 1.392 116 I CB -1.168 36.764 38.000 -0.114 0.000 1.065 116 I HN 0.704 nan 8.210 nan 0.000 0.424 117 R N 0.722 121.180 120.500 -0.071 0.000 2.091 117 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 117 R C 1.761 178.047 176.300 -0.023 0.000 1.136 117 R CA 1.407 57.488 56.100 -0.033 0.000 0.959 117 R CB -0.620 29.677 30.300 -0.006 0.000 0.856 117 R HN 0.446 nan 8.270 nan 0.000 0.437 118 D N 0.689 121.083 120.400 -0.010 0.000 2.117 118 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 118 D C 2.025 178.268 176.300 -0.095 0.000 0.987 118 D CA 0.788 54.798 54.000 0.017 0.000 0.829 118 D CB -0.112 40.731 40.800 0.072 0.000 0.961 118 D HN 0.096 nan 8.370 nan 0.000 0.460 119 I N 1.559 122.067 120.570 -0.103 0.000 2.142 119 I HA -0.225 3.945 4.170 -0.001 0.000 0.240 119 I C 2.680 178.699 176.117 -0.163 0.000 1.078 119 I CA 1.581 62.790 61.300 -0.152 0.000 1.343 119 I CB -1.750 36.191 38.000 -0.097 0.000 1.046 119 I HN 0.108 nan 8.210 nan 0.000 0.405 120 T N -0.679 113.812 114.554 -0.105 0.000 2.833 120 T HA -0.234 4.116 4.350 -0.001 0.000 0.269 120 T C 2.034 176.678 174.700 -0.094 0.000 1.054 120 T CA 1.318 63.367 62.100 -0.086 0.000 1.135 120 T CB -0.463 68.372 68.868 -0.054 0.000 0.869 120 T HN 0.287 nan 8.240 nan 0.000 0.466 121 R N 1.570 122.014 120.500 -0.093 0.000 2.070 121 R HA 0.057 4.397 4.340 -0.001 0.000 0.232 121 R C 2.805 179.018 176.300 -0.146 0.000 1.138 121 R CA 1.491 57.553 56.100 -0.062 0.000 0.936 121 R CB -0.955 29.352 30.300 0.013 0.000 0.839 121 R HN 0.426 nan 8.270 nan 0.000 0.429 122 A N 0.743 123.305 122.820 -0.430 0.000 1.948 122 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 122 A C 2.047 179.445 177.584 -0.309 0.000 1.177 122 A CA 1.659 53.229 52.037 -0.778 0.000 0.636 122 A CB -0.558 17.587 19.000 -1.426 0.000 0.815 122 A HN 0.362 nan 8.150 nan 0.000 0.449 123 I N 0.585 121.026 120.570 -0.216 0.000 2.179 123 I HA -0.199 3.970 4.170 -0.001 0.000 0.242 123 I C 1.851 177.928 176.117 -0.067 0.000 1.088 123 I CA 1.559 62.789 61.300 -0.116 0.000 1.357 123 I CB -0.593 37.353 38.000 -0.091 0.000 1.051 123 I HN 0.269 nan 8.210 nan 0.000 0.409 124 D N 0.616 120.982 120.400 -0.056 0.000 2.133 124 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 124 D C 0.868 177.166 176.300 -0.002 0.000 0.997 124 D CA 1.015 55.002 54.000 -0.022 0.000 0.840 124 D CB -0.409 40.385 40.800 -0.010 0.000 0.947 124 D HN 0.334 nan 8.370 nan 0.000 0.452 132 E N 0.000 120.200 120.200 0.000 0.000 2.725 132 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 132 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 132 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440