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 3dj3_1_C DATA FIRST_RESID 12 DATA SEQUENCE VVQRVEIHKL RQGENLILGF SIGGGIDQDP SQNPFSEDKT DKGIYVTRVS DATA SEQUENCE EGGPAEIAGL QIGDKIMQVN GWDMTMVTHD QARKRLTKRS EEVVRLLVTR 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.080 176.094 -0.023 0.000 1.182 12 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 12 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 13 V N 4.702 124.602 119.914 -0.023 0.000 2.406 13 V HA 0.727 4.853 4.120 0.011 0.000 0.272 13 V C 0.074 176.150 176.094 -0.031 0.000 1.043 13 V CA -0.211 62.071 62.300 -0.030 0.000 0.915 13 V CB 1.051 32.858 31.823 -0.027 0.000 0.988 13 V HN 1.050 nan 8.190 nan 0.000 0.466 14 Q N 4.686 124.463 119.800 -0.038 0.000 2.456 14 Q HA 0.525 4.872 4.340 0.011 0.000 0.284 14 Q C -1.119 174.856 176.000 -0.042 0.000 1.061 14 Q CA -0.966 54.814 55.803 -0.037 0.000 0.799 14 Q CB 2.727 31.443 28.738 -0.037 0.000 1.445 14 Q HN 0.680 nan 8.270 nan 0.000 0.411 15 R N 0.873 121.351 120.500 -0.037 0.000 2.428 15 R HA 0.613 4.959 4.340 0.011 0.000 0.294 15 R C -1.163 175.114 176.300 -0.039 0.000 1.000 15 R CA -0.406 55.672 56.100 -0.038 0.000 0.960 15 R CB 1.499 31.781 30.300 -0.031 0.000 1.076 15 R HN 0.407 nan 8.270 nan 0.000 0.475 16 V N 2.928 122.815 119.914 -0.044 0.000 2.525 16 V HA 0.272 4.399 4.120 0.011 0.000 0.299 16 V C -0.434 175.639 176.094 -0.036 0.000 1.034 16 V CA -0.822 61.449 62.300 -0.048 0.000 0.863 16 V CB 1.692 33.466 31.823 -0.082 0.000 0.999 16 V HN 0.729 nan 8.190 nan 0.000 0.423 17 E N 4.667 124.859 120.200 -0.014 0.000 2.156 17 E HA 0.629 4.986 4.350 0.011 0.000 0.279 17 E C -1.196 175.415 176.600 0.018 0.000 0.965 17 E CA -0.398 55.996 56.400 -0.010 0.000 0.789 17 E CB 2.154 31.872 29.700 0.030 0.000 1.098 17 E HN 0.589 nan 8.360 nan 0.000 0.397 18 I N 2.511 123.063 120.570 -0.030 0.000 2.545 18 I HA 0.262 4.439 4.170 0.011 0.000 0.292 18 I C -0.765 175.315 176.117 -0.061 0.000 1.040 18 I CA -0.886 60.433 61.300 0.032 0.000 1.068 18 I CB 1.590 39.618 38.000 0.047 0.000 1.251 18 I HN 0.408 nan 8.210 nan 0.000 0.424 19 H N 4.588 123.678 119.070 0.034 0.000 2.504 19 H HA 0.377 4.940 4.556 0.011 0.000 0.322 19 H C -0.621 174.731 175.328 0.041 0.000 1.055 19 H CA -0.728 55.340 56.048 0.033 0.000 1.231 19 H CB 1.054 30.829 29.762 0.022 0.000 1.417 19 H HN 0.366 nan 8.280 nan 0.000 0.472 20 K N 1.787 122.252 120.400 0.107 0.000 2.286 20 K HA 0.143 4.469 4.320 0.011 0.000 0.256 20 K C -0.197 176.453 176.600 0.085 0.000 0.999 20 K CA -0.515 55.823 56.287 0.085 0.000 0.908 20 K CB 0.826 33.357 32.500 0.052 0.000 0.981 20 K HN 0.228 nan 8.250 nan 0.000 0.500 21 L N 0.973 122.235 121.223 0.065 0.000 2.399 21 L HA 0.321 4.667 4.340 0.011 0.000 0.265 21 L C -0.414 176.478 176.870 0.038 0.000 1.089 21 L CA -0.274 54.597 54.840 0.051 0.000 0.802 21 L CB 1.294 43.380 42.059 0.045 0.000 1.180 21 L HN 0.421 nan 8.230 nan 0.000 0.454 22 R N 1.878 122.397 120.500 0.032 0.000 2.265 22 R HA 0.387 4.734 4.340 0.011 0.000 0.328 22 R C -0.826 175.485 176.300 0.018 0.000 0.969 22 R CA -0.151 55.964 56.100 0.024 0.000 0.832 22 R CB 0.787 31.101 30.300 0.023 0.000 1.139 22 R HN 0.557 nan 8.270 nan 0.000 0.457 23 Q N 2.877 122.686 119.800 0.015 0.000 2.490 23 Q HA 0.324 4.670 4.340 0.011 0.000 0.397 23 Q C 0.429 176.435 176.000 0.009 0.000 0.937 23 Q CA 0.622 56.432 55.803 0.012 0.000 1.108 23 Q CB 1.059 29.803 28.738 0.011 0.000 1.336 23 Q HN 0.964 nan 8.270 nan 0.000 0.410 24 G N 0.626 109.431 108.800 0.009 0.000 4.933 24 G HA2 -0.276 3.691 3.960 0.011 0.000 0.285 24 G HA3 -0.276 3.691 3.960 0.011 0.000 0.285 24 G C 0.446 175.350 174.900 0.006 0.000 1.596 24 G CA 0.184 45.288 45.100 0.007 0.000 1.081 24 G HN 0.387 nan 8.290 nan 0.000 0.710 25 E N 2.431 122.634 120.200 0.004 0.000 2.558 25 E HA 0.235 4.592 4.350 0.011 0.000 0.205 25 E C 0.366 176.967 176.600 0.002 0.000 1.006 25 E CA -0.052 56.350 56.400 0.003 0.000 0.961 25 E CB 0.070 29.770 29.700 0.001 0.000 1.044 25 E HN 0.677 nan 8.360 nan 0.000 0.465 26 N N 0.826 119.529 118.700 0.004 0.000 2.335 26 N HA 0.477 5.223 4.740 0.011 0.000 0.304 26 N C -0.658 174.856 175.510 0.007 0.000 1.135 26 N CA -0.636 52.415 53.050 0.002 0.000 0.817 26 N CB 2.044 40.532 38.487 0.002 0.000 1.294 26 N HN -0.112 nan 8.380 nan 0.000 0.497 27 L N 2.862 124.087 121.223 0.004 0.000 2.384 27 L HA 0.472 4.819 4.340 0.011 0.000 0.261 27 L C -0.467 176.408 176.870 0.008 0.000 1.024 27 L CA -0.484 54.363 54.840 0.011 0.000 0.899 27 L CB 0.768 42.832 42.059 0.008 0.000 1.243 27 L HN 0.415 nan 8.230 nan 0.000 0.449 28 I N 2.752 123.332 120.570 0.017 0.000 2.533 28 I HA -0.003 4.174 4.170 0.011 0.000 0.284 28 I C 1.152 177.290 176.117 0.036 0.000 1.109 28 I CA 0.102 61.412 61.300 0.017 0.000 1.412 28 I CB 1.319 39.334 38.000 0.025 0.000 1.396 28 I HN 0.650 nan 8.210 nan 0.000 0.543 29 L N 4.993 126.225 121.223 0.016 0.000 2.202 29 L HA 0.140 4.486 4.340 0.011 0.000 0.205 29 L C 1.521 178.495 176.870 0.173 0.000 1.083 29 L CA 0.776 55.655 54.840 0.065 0.000 0.790 29 L CB -0.191 41.797 42.059 -0.120 0.000 0.942 29 L HN 1.040 nan 8.230 nan 0.000 0.452 30 G N 0.945 109.802 108.800 0.095 0.000 2.225 30 G HA2 -0.316 3.651 3.960 0.011 0.000 0.264 30 G HA3 -0.316 3.651 3.960 0.011 0.000 0.264 30 G C -0.117 174.943 174.900 0.266 0.000 1.060 30 G CA 0.415 45.600 45.100 0.143 0.000 0.833 30 G HN 0.428 nan 8.290 nan 0.000 0.498 31 F N -1.815 118.148 119.950 0.022 0.000 2.714 31 F HA 0.703 5.236 4.527 0.010 0.000 0.313 31 F C -0.659 175.160 175.800 0.031 0.000 1.104 31 F CA -0.819 57.197 58.000 0.027 0.000 1.005 31 F CB 0.473 39.485 39.000 0.020 0.000 1.268 31 F HN 0.186 nan 8.300 nan 0.000 0.449 32 S N 3.118 118.838 115.700 0.033 0.000 2.664 32 S HA 0.877 5.354 4.470 0.011 0.000 0.304 32 S C -0.477 174.182 174.600 0.099 0.000 1.099 32 S CA -0.661 57.502 58.200 -0.061 0.000 1.003 32 S CB 1.744 64.960 63.200 0.027 0.000 1.092 32 S HN 0.828 nan 8.310 nan 0.000 0.525 33 I N -1.305 119.300 120.570 0.058 0.000 2.910 33 I HA 1.005 5.181 4.170 0.011 0.000 0.310 33 I C 0.038 176.315 176.117 0.267 0.000 1.043 33 I CA -1.037 60.355 61.300 0.154 0.000 1.053 33 I CB 1.806 39.819 38.000 0.023 0.000 1.242 33 I HN 0.653 nan 8.210 nan 0.000 0.452 34 G N 0.927 109.913 108.800 0.311 0.000 2.571 34 G HA2 0.754 4.721 3.960 0.011 0.000 0.304 34 G HA3 0.754 4.721 3.960 0.011 0.000 0.304 34 G C -0.493 174.623 174.900 0.359 0.000 1.314 34 G CA -0.494 44.819 45.100 0.354 0.000 0.975 34 G HN 1.402 nan 8.290 nan 0.000 0.485 35 G N -0.855 108.155 108.800 0.349 0.000 2.318 35 G HA2 0.638 4.604 3.960 0.011 0.000 0.367 35 G HA3 0.638 4.604 3.960 0.011 0.000 0.367 35 G C 0.235 175.311 174.900 0.292 0.000 1.260 35 G CA 0.729 46.011 45.100 0.305 0.000 1.055 35 G HN 2.851 nan 8.290 nan 0.000 0.484 36 G N -2.033 106.886 108.800 0.198 0.000 2.570 36 G HA2 0.256 4.222 3.960 0.011 0.000 0.686 36 G HA3 0.256 4.222 3.960 0.011 0.000 0.686 36 G C 0.718 175.688 174.900 0.117 0.000 1.257 36 G CA 0.191 45.382 45.100 0.152 0.000 0.846 36 G HN 1.425 nan 8.290 nan 0.000 0.627 37 I N 0.506 121.128 120.570 0.086 0.000 2.286 37 I HA -0.048 4.128 4.170 0.011 0.000 0.245 37 I C 2.542 178.692 176.117 0.054 0.000 1.104 37 I CA 1.571 62.911 61.300 0.065 0.000 1.397 37 I CB -0.239 37.791 38.000 0.051 0.000 1.072 37 I HN 0.749 nan 8.210 nan 0.000 0.417 38 D N 0.437 120.869 120.400 0.054 0.000 2.378 38 D HA -0.131 4.515 4.640 0.011 0.000 0.222 38 D C 0.715 177.031 176.300 0.027 0.000 0.980 38 D CA 0.605 54.627 54.000 0.037 0.000 0.907 38 D CB -0.137 40.684 40.800 0.035 0.000 0.899 38 D HN 0.355 nan 8.370 nan 0.000 0.527 39 Q N 0.692 120.516 119.800 0.040 0.000 2.214 39 Q HA 0.169 4.515 4.340 0.011 0.000 0.251 39 Q C -0.358 175.658 176.000 0.027 0.000 0.936 39 Q CA -0.480 55.337 55.803 0.023 0.000 0.894 39 Q CB 1.625 30.387 28.738 0.040 0.000 1.252 39 Q HN 0.135 nan 8.270 nan 0.000 0.448 40 D N 2.176 122.583 120.400 0.010 0.000 2.339 40 D HA 0.123 4.769 4.640 0.011 0.000 0.241 40 D C -1.735 174.573 176.300 0.012 0.000 1.183 40 D CA -1.823 52.182 54.000 0.009 0.000 0.859 40 D CB 1.344 42.142 40.800 -0.003 0.000 1.067 40 D HN 0.102 nan 8.370 nan 0.000 0.484 41 P HA -0.265 nan 4.420 nan 0.000 0.219 41 P C 1.604 178.898 177.300 -0.011 0.000 1.158 41 P CA 1.895 65.008 63.100 0.020 0.000 0.895 41 P CB 0.105 31.820 31.700 0.025 0.000 0.792 42 S N -0.589 115.100 115.700 -0.018 0.000 2.374 42 S HA -0.316 4.161 4.470 0.011 0.000 0.227 42 S C 1.969 176.539 174.600 -0.049 0.000 1.037 42 S CA 1.500 59.678 58.200 -0.037 0.000 1.024 42 S CB -1.501 61.681 63.200 -0.030 0.000 0.861 42 S HN 0.277 nan 8.310 nan 0.000 0.456 43 Q N 1.397 121.176 119.800 -0.035 0.000 2.368 43 Q HA 0.010 4.356 4.340 0.011 0.000 0.210 43 Q C 0.725 176.697 176.000 -0.046 0.000 0.982 43 Q CA 0.732 56.512 55.803 -0.039 0.000 0.884 43 Q CB -0.391 28.330 28.738 -0.028 0.000 0.933 43 Q HN 0.769 nan 8.270 nan 0.000 0.460 44 N N 1.010 119.684 118.700 -0.043 0.000 2.457 44 N HA 0.089 4.835 4.740 0.011 0.000 0.250 44 N C -2.055 173.359 175.510 -0.159 0.000 0.982 44 N CA -1.696 51.321 53.050 -0.055 0.000 0.941 44 N CB 1.173 39.666 38.487 0.011 0.000 1.120 44 N HN -0.117 nan 8.380 nan 0.000 0.505 45 P HA 0.021 nan 4.420 nan 0.000 0.245 45 P C 0.076 177.051 177.300 -0.541 0.000 1.212 45 P CA 0.430 63.277 63.100 -0.421 0.000 0.774 45 P CB 0.064 31.449 31.700 -0.526 0.000 0.999 46 F N 0.334 120.120 119.950 -0.274 0.000 2.720 46 F HA 0.114 4.646 4.527 0.009 0.000 0.301 46 F C 1.440 176.789 175.800 -0.753 0.000 1.103 46 F CA -0.314 57.398 58.000 -0.479 0.000 1.291 46 F CB -0.629 38.030 39.000 -0.569 0.000 1.086 46 F HN -0.167 nan 8.300 nan 0.000 0.592 47 S N 1.090 116.539 115.700 -0.419 0.000 2.509 47 S HA -0.025 4.452 4.470 0.011 0.000 0.287 47 S C 1.159 175.692 174.600 -0.111 0.000 1.248 47 S CA -0.300 57.743 58.200 -0.262 0.000 1.089 47 S CB 0.365 63.522 63.200 -0.071 0.000 0.900 47 S HN 0.441 nan 8.310 nan 0.000 0.496 48 E N 2.438 122.625 120.200 -0.021 0.000 2.147 48 E HA -0.170 4.187 4.350 0.011 0.000 0.199 48 E C 0.734 177.344 176.600 0.018 0.000 1.005 48 E CA 1.736 58.153 56.400 0.028 0.000 0.810 48 E CB -0.122 29.629 29.700 0.085 0.000 0.736 48 E HN 0.993 nan 8.360 nan 0.000 0.460 49 D N -2.551 117.863 120.400 0.023 0.000 2.779 49 D HA 0.074 4.720 4.640 0.011 0.000 0.331 49 D C 0.131 176.443 176.300 0.020 0.000 1.331 49 D CA -0.628 53.383 54.000 0.017 0.000 0.866 49 D CB 0.576 41.392 40.800 0.025 0.000 1.409 49 D HN -0.324 nan 8.370 nan 0.000 0.486 50 K N -0.283 120.126 120.400 0.016 0.000 2.360 50 K HA -0.036 4.291 4.320 0.011 0.000 0.201 50 K C 1.679 178.296 176.600 0.028 0.000 1.046 50 K CA 1.663 57.960 56.287 0.016 0.000 0.945 50 K CB -0.446 32.061 32.500 0.011 0.000 0.750 50 K HN 0.693 nan 8.250 nan 0.000 0.464 51 T N -2.185 112.390 114.554 0.036 0.000 3.069 51 T HA 0.047 4.404 4.350 0.011 0.000 0.252 51 T C 0.392 175.130 174.700 0.063 0.000 1.053 51 T CA -0.374 61.752 62.100 0.043 0.000 0.964 51 T CB 0.157 69.047 68.868 0.038 0.000 1.005 51 T HN -0.183 nan 8.240 nan 0.000 0.532 52 D N 2.705 123.152 120.400 0.078 0.000 2.470 52 D HA 0.156 4.803 4.640 0.011 0.000 0.226 52 D C 0.356 176.745 176.300 0.148 0.000 1.196 52 D CA -0.215 53.862 54.000 0.129 0.000 0.979 52 D CB 0.543 41.437 40.800 0.158 0.000 1.059 52 D HN 0.213 nan 8.370 nan 0.000 0.515 53 K N 1.805 122.280 120.400 0.125 0.000 2.684 53 K HA 0.262 4.588 4.320 0.011 0.000 0.215 53 K C 0.815 177.495 176.600 0.133 0.000 1.073 53 K CA -0.481 55.877 56.287 0.119 0.000 1.197 53 K CB 0.593 33.142 32.500 0.081 0.000 0.955 53 K HN 0.257 nan 8.250 nan 0.000 0.473 54 G N 0.770 109.681 108.800 0.185 0.000 2.522 54 G HA2 0.435 4.401 3.960 0.011 0.000 0.304 54 G HA3 0.435 4.401 3.960 0.011 0.000 0.304 54 G C -0.331 174.648 174.900 0.131 0.000 1.210 54 G CA -0.624 44.541 45.100 0.108 0.000 0.960 54 G HN 0.082 nan 8.290 nan 0.000 0.497 55 I N 0.444 120.987 120.570 -0.044 0.000 2.331 55 I HA 0.364 4.541 4.170 0.011 0.000 0.292 55 I C -0.799 175.207 176.117 -0.185 0.000 0.998 55 I CA -0.985 60.310 61.300 -0.008 0.000 1.267 55 I CB 0.410 38.395 38.000 -0.025 0.000 1.386 55 I HN 0.318 nan 8.210 nan 0.000 0.476 56 Y N 4.107 124.467 120.300 0.100 0.000 2.562 56 Y HA 0.492 5.047 4.550 0.008 0.000 0.343 56 Y C 0.155 176.121 175.900 0.110 0.000 1.025 56 Y CA -1.030 57.119 58.100 0.081 0.000 1.082 56 Y CB 1.972 40.520 38.460 0.145 0.000 1.264 56 Y HN 0.161 nan 8.280 nan 0.000 0.478 57 V N 1.713 121.734 119.914 0.178 0.000 2.368 57 V HA 0.094 4.221 4.120 0.011 0.000 0.266 57 V C 0.653 176.858 176.094 0.186 0.000 1.045 57 V CA 0.221 62.625 62.300 0.172 0.000 0.899 57 V CB 0.482 32.295 31.823 -0.016 0.000 1.006 57 V HN 1.065 nan 8.190 nan 0.000 0.470 58 T N 2.006 116.751 114.554 0.319 0.000 3.037 58 T HA 0.174 4.531 4.350 0.011 0.000 0.252 58 T C 0.678 175.559 174.700 0.301 0.000 1.073 58 T CA -0.031 62.316 62.100 0.412 0.000 1.091 58 T CB 0.231 69.304 68.868 0.342 0.000 0.935 58 T HN 0.556 nan 8.240 nan 0.000 0.488 59 R N 0.379 121.027 120.500 0.248 0.000 2.535 59 R HA 0.572 4.919 4.340 0.011 0.000 0.274 59 R C -2.481 173.950 176.300 0.219 0.000 1.090 59 R CA -0.645 55.573 56.100 0.197 0.000 0.930 59 R CB 2.023 32.418 30.300 0.158 0.000 1.223 59 R HN 0.070 nan 8.270 nan 0.000 0.441 60 V N 3.029 123.036 119.914 0.155 0.000 2.444 60 V HA 0.360 4.487 4.120 0.011 0.000 0.294 60 V C -0.053 176.107 176.094 0.110 0.000 1.022 60 V CA -0.875 61.510 62.300 0.141 0.000 0.850 60 V CB 1.789 33.641 31.823 0.048 0.000 0.992 60 V HN 0.843 nan 8.190 nan 0.000 0.426 61 S N 3.555 119.330 115.700 0.125 0.000 2.509 61 S HA 0.025 4.502 4.470 0.011 0.000 0.287 61 S C 0.531 175.169 174.600 0.064 0.000 1.248 61 S CA 0.028 58.281 58.200 0.088 0.000 1.089 61 S CB -0.014 63.239 63.200 0.090 0.000 0.900 61 S HN 0.862 nan 8.310 nan 0.000 0.496 62 E N 2.546 122.777 120.200 0.050 0.000 2.311 62 E HA 0.174 4.531 4.350 0.011 0.000 0.247 62 E C 1.141 177.761 176.600 0.033 0.000 1.215 62 E CA 0.469 56.892 56.400 0.037 0.000 0.957 62 E CB -0.682 29.037 29.700 0.033 0.000 1.020 62 E HN 0.960 nan 8.360 nan 0.000 0.461 63 G N 2.944 111.763 108.800 0.031 0.000 2.201 63 G HA2 -0.217 3.750 3.960 0.011 0.000 0.212 63 G HA3 -0.217 3.750 3.960 0.011 0.000 0.212 63 G C 0.492 175.412 174.900 0.035 0.000 0.994 63 G CA -0.288 44.828 45.100 0.028 0.000 0.644 63 G HN 0.834 nan 8.290 nan 0.000 0.508 64 G N 0.671 109.499 108.800 0.047 0.000 2.606 64 G HA2 0.544 4.511 3.960 0.011 0.000 0.252 64 G HA3 0.544 4.511 3.960 0.011 0.000 0.252 64 G C -0.180 174.758 174.900 0.063 0.000 1.206 64 G CA -0.087 45.050 45.100 0.062 0.000 0.861 64 G HN 0.127 nan 8.290 nan 0.000 0.561 65 P HA -0.166 nan 4.420 nan 0.000 0.218 65 P C 1.722 179.065 177.300 0.072 0.000 1.148 65 P CA 1.808 64.956 63.100 0.081 0.000 0.822 65 P CB 0.173 31.933 31.700 0.100 0.000 0.784 66 A N 0.300 123.172 122.820 0.087 0.000 1.968 66 A HA -0.155 4.171 4.320 0.011 0.000 0.217 66 A C 2.347 179.895 177.584 -0.061 0.000 1.169 66 A CA 1.299 53.328 52.037 -0.012 0.000 0.638 66 A CB -1.159 17.823 19.000 -0.030 0.000 0.812 66 A HN 0.207 nan 8.150 nan 0.000 0.446 67 E N -0.239 119.956 120.200 -0.009 0.000 2.158 67 E HA -0.088 4.268 4.350 0.011 0.000 0.191 67 E C 1.114 177.708 176.600 -0.011 0.000 0.982 67 E CA 0.720 57.111 56.400 -0.016 0.000 0.823 67 E CB 0.002 29.708 29.700 0.009 0.000 0.766 67 E HN 0.481 nan 8.360 nan 0.000 0.468 68 I N 0.644 121.218 120.570 0.006 0.000 3.564 68 I HA -0.000 4.177 4.170 0.011 0.000 0.294 68 I C 1.780 177.902 176.117 0.008 0.000 1.289 68 I CA 0.449 61.754 61.300 0.009 0.000 1.325 68 I CB -0.754 37.258 38.000 0.020 0.000 1.039 68 I HN 0.038 nan 8.210 nan 0.000 0.474 69 A N -0.006 122.812 122.820 -0.002 0.000 2.348 69 A HA 0.535 4.862 4.320 0.011 0.000 0.224 69 A C 1.793 179.356 177.584 -0.035 0.000 1.227 69 A CA 0.596 52.630 52.037 -0.005 0.000 0.885 69 A CB -0.100 18.897 19.000 -0.006 0.000 0.933 69 A HN 0.456 nan 8.150 nan 0.000 0.506 70 G N -0.978 107.794 108.800 -0.046 0.000 2.175 70 G HA2 -0.184 3.783 3.960 0.011 0.000 0.244 70 G HA3 -0.184 3.783 3.960 0.011 0.000 0.244 70 G C 0.211 175.059 174.900 -0.087 0.000 0.982 70 G CA 0.190 45.257 45.100 -0.055 0.000 0.641 70 G HN 0.430 nan 8.290 nan 0.000 0.527 71 L N 0.033 121.178 121.223 -0.130 0.000 2.476 71 L HA 0.547 4.893 4.340 0.011 0.000 0.264 71 L C 0.816 177.596 176.870 -0.150 0.000 1.224 71 L CA 0.314 55.037 54.840 -0.194 0.000 0.821 71 L CB 0.868 42.713 42.059 -0.357 0.000 1.101 71 L HN 0.470 nan 8.230 nan 0.000 0.488 72 Q N 1.318 121.022 119.800 -0.159 0.000 2.565 72 Q HA 0.466 4.813 4.340 0.011 0.000 0.294 72 Q C -1.274 174.644 176.000 -0.137 0.000 1.005 72 Q CA -0.894 54.841 55.803 -0.114 0.000 0.771 72 Q CB 2.567 31.250 28.738 -0.092 0.000 1.486 72 Q HN 0.454 nan 8.270 nan 0.000 0.422 73 I N 0.850 121.358 120.570 -0.104 0.000 2.529 73 I HA 0.258 4.435 4.170 0.011 0.000 0.284 73 I C 1.067 176.922 176.117 -0.437 0.000 1.082 73 I CA 1.182 62.395 61.300 -0.145 0.000 1.406 73 I CB 0.654 38.675 38.000 0.036 0.000 1.405 73 I HN 1.041 nan 8.210 nan 0.000 0.548 74 G N 4.349 112.597 108.800 -0.920 0.000 2.308 74 G HA2 -0.226 3.741 3.960 0.011 0.000 0.221 74 G HA3 -0.226 3.741 3.960 0.011 0.000 0.221 74 G C 0.073 174.733 174.900 -0.401 0.000 1.032 74 G CA -0.496 43.788 45.100 -1.359 0.000 0.623 74 G HN 0.571 nan 8.290 nan 0.000 0.506 75 D N 1.536 121.788 120.400 -0.247 0.000 2.586 75 D HA 0.312 4.958 4.640 0.011 0.000 0.234 75 D C 0.615 176.838 176.300 -0.127 0.000 1.132 75 D CA 0.720 54.636 54.000 -0.140 0.000 0.860 75 D CB 0.734 41.437 40.800 -0.161 0.000 1.159 75 D HN 0.526 nan 8.370 nan 0.000 0.490 76 K N 3.704 123.986 120.400 -0.196 0.000 2.267 76 K HA 0.256 4.583 4.320 0.011 0.000 0.282 76 K C -0.326 176.098 176.600 -0.294 0.000 1.078 76 K CA -0.537 55.458 56.287 -0.487 0.000 0.903 76 K CB 0.358 32.537 32.500 -0.534 0.000 1.111 76 K HN 0.415 nan 8.250 nan 0.000 0.475 77 I N 6.759 127.176 120.570 -0.256 0.000 2.379 77 I HA 0.011 4.187 4.170 0.011 0.000 0.290 77 I C 1.131 177.173 176.117 -0.125 0.000 1.063 77 I CA -0.014 61.206 61.300 -0.133 0.000 1.351 77 I CB 1.023 38.993 38.000 -0.050 0.000 1.410 77 I HN 0.711 nan 8.210 nan 0.000 0.505 78 M N 4.654 124.201 119.600 -0.089 0.000 2.486 78 M HA 0.149 4.636 4.480 0.011 0.000 0.264 78 M C 0.175 176.460 176.300 -0.024 0.000 1.125 78 M CA 0.910 56.172 55.300 -0.064 0.000 1.144 78 M CB 0.265 32.830 32.600 -0.059 0.000 1.353 78 M HN 0.572 nan 8.290 nan 0.000 0.466 79 Q N -0.004 119.789 119.800 -0.011 0.000 2.386 79 Q HA 0.419 4.765 4.340 0.011 0.000 0.274 79 Q C -1.527 174.505 176.000 0.052 0.000 1.011 79 Q CA -0.476 55.343 55.803 0.027 0.000 0.867 79 Q CB 3.552 32.289 28.738 -0.001 0.000 1.409 79 Q HN -0.078 nan 8.270 nan 0.000 0.395 80 V N 3.410 123.396 119.914 0.120 0.000 2.289 80 V HA 0.294 4.420 4.120 0.011 0.000 0.272 80 V C -0.246 176.005 176.094 0.261 0.000 1.026 80 V CA -0.595 61.789 62.300 0.141 0.000 0.807 80 V CB 0.582 32.474 31.823 0.115 0.000 1.044 80 V HN 0.889 nan 8.190 nan 0.000 0.443 81 N N 3.440 122.237 118.700 0.161 0.000 2.861 81 N HA -0.160 4.587 4.740 0.011 0.000 0.247 81 N C 0.911 176.378 175.510 -0.072 0.000 1.117 81 N CA 1.056 54.200 53.050 0.156 0.000 0.703 81 N CB -1.125 37.556 38.487 0.322 0.000 1.052 81 N HN 1.443 nan 8.380 nan 0.000 0.555 82 G N -1.200 107.486 108.800 -0.190 0.000 2.212 82 G HA2 -0.261 3.706 3.960 0.011 0.000 0.255 82 G HA3 -0.261 3.706 3.960 0.011 0.000 0.255 82 G C -0.456 173.999 174.900 -0.742 0.000 1.062 82 G CA 0.322 45.148 45.100 -0.457 0.000 0.815 82 G HN 0.409 nan 8.290 nan 0.000 0.497 83 W N -0.018 121.271 121.300 -0.019 0.000 2.830 83 W HA 0.501 5.165 4.660 0.007 0.000 0.335 83 W C -0.172 176.335 176.519 -0.020 0.000 1.043 83 W CA -1.281 56.054 57.345 -0.017 0.000 1.239 83 W CB 1.168 30.618 29.460 -0.017 0.000 1.378 83 W HN 0.022 nan 8.180 nan 0.000 0.456 84 D N 3.255 123.762 120.400 0.178 0.000 2.533 84 D HA 0.026 4.673 4.640 0.011 0.000 0.236 84 D C 0.469 176.822 176.300 0.089 0.000 1.137 84 D CA 0.891 54.948 54.000 0.095 0.000 0.867 84 D CB 1.001 41.843 40.800 0.071 0.000 1.170 84 D HN 0.296 nan 8.370 nan 0.000 0.474 85 M N 2.426 122.054 119.600 0.046 0.000 2.685 85 M HA 0.008 4.494 4.480 0.011 0.000 0.355 85 M C 1.410 177.713 176.300 0.005 0.000 1.197 85 M CA 0.007 55.322 55.300 0.025 0.000 0.947 85 M CB -0.096 32.508 32.600 0.008 0.000 1.346 85 M HN 0.321 nan 8.290 nan 0.000 0.516 86 T N -2.297 112.265 114.554 0.014 0.000 2.976 86 T HA 0.118 4.475 4.350 0.011 0.000 0.257 86 T C 1.074 175.790 174.700 0.027 0.000 1.051 86 T CA 0.549 62.655 62.100 0.011 0.000 1.141 86 T CB 0.317 69.191 68.868 0.011 0.000 0.881 86 T HN 0.175 nan 8.240 nan 0.000 0.461 87 M N 2.969 122.588 119.600 0.032 0.000 3.101 87 M HA 0.454 4.940 4.480 0.011 0.000 0.307 87 M C -0.602 175.719 176.300 0.036 0.000 1.315 87 M CA -1.261 54.061 55.300 0.036 0.000 0.734 87 M CB 0.616 33.236 32.600 0.033 0.000 1.392 87 M HN 0.295 nan 8.290 nan 0.000 0.496 88 V N -1.592 118.343 119.914 0.036 0.000 2.815 88 V HA 0.906 5.032 4.120 0.011 0.000 0.314 88 V C 0.348 176.466 176.094 0.040 0.000 1.064 88 V CA -0.677 61.641 62.300 0.030 0.000 0.952 88 V CB 1.520 33.355 31.823 0.021 0.000 1.020 88 V HN 0.548 nan 8.190 nan 0.000 0.439 89 T N -0.615 113.962 114.554 0.038 0.000 2.882 89 T HA 0.263 4.620 4.350 0.011 0.000 0.287 89 T C 0.981 175.728 174.700 0.079 0.000 1.014 89 T CA 0.960 63.098 62.100 0.064 0.000 1.049 89 T CB 0.602 69.501 68.868 0.052 0.000 1.001 89 T HN 0.962 nan 8.240 nan 0.000 0.525 90 H N 1.111 120.192 119.070 0.018 0.000 2.289 90 H HA -0.133 4.429 4.556 0.009 0.000 0.294 90 H C 1.726 177.055 175.328 0.001 0.000 1.095 90 H CA 2.818 58.876 56.048 0.018 0.000 1.256 90 H CB -0.376 29.397 29.762 0.019 0.000 1.359 90 H HN 0.849 nan 8.280 nan 0.000 0.487 91 D N -0.635 119.838 120.400 0.123 0.000 2.221 91 D HA -0.129 4.517 4.640 0.011 0.000 0.204 91 D C 2.123 178.410 176.300 -0.021 0.000 0.982 91 D CA 1.082 55.108 54.000 0.042 0.000 0.857 91 D CB -0.017 40.810 40.800 0.045 0.000 0.934 91 D HN 0.555 nan 8.370 nan 0.000 0.475 92 Q N -0.641 119.146 119.800 -0.021 0.000 2.123 92 Q HA 0.026 4.373 4.340 0.011 0.000 0.199 92 Q C 2.089 178.050 176.000 -0.065 0.000 0.966 92 Q CA 1.159 56.935 55.803 -0.045 0.000 0.845 92 Q CB 0.044 28.765 28.738 -0.029 0.000 0.907 92 Q HN 0.254 nan 8.270 nan 0.000 0.439 93 A N 0.960 123.736 122.820 -0.073 0.000 1.898 93 A HA -0.126 4.200 4.320 0.011 0.000 0.214 93 A C 1.996 179.508 177.584 -0.119 0.000 1.183 93 A CA 1.023 53.008 52.037 -0.087 0.000 0.622 93 A CB -0.298 18.640 19.000 -0.105 0.000 0.824 93 A HN 0.153 nan 8.150 nan 0.000 0.444 94 R N -0.152 120.249 120.500 -0.164 0.000 2.090 94 R HA -0.085 4.262 4.340 0.011 0.000 0.228 94 R C 2.243 178.479 176.300 -0.106 0.000 1.110 94 R CA 1.541 57.545 56.100 -0.160 0.000 0.973 94 R CB -0.223 29.983 30.300 -0.157 0.000 0.869 94 R HN 0.528 nan 8.270 nan 0.000 0.440 95 K N 0.509 120.857 120.400 -0.086 0.000 2.001 95 K HA -0.195 4.132 4.320 0.011 0.000 0.214 95 K C 2.123 178.669 176.600 -0.090 0.000 1.050 95 K CA 1.695 57.934 56.287 -0.080 0.000 0.934 95 K CB -0.071 32.381 32.500 -0.080 0.000 0.718 95 K HN 0.125 nan 8.250 nan 0.000 0.443 96 R N 0.263 120.703 120.500 -0.099 0.000 2.120 96 R HA -0.063 4.284 4.340 0.011 0.000 0.234 96 R C 2.276 178.546 176.300 -0.051 0.000 1.123 96 R CA 1.006 57.048 56.100 -0.096 0.000 0.975 96 R CB -0.134 30.105 30.300 -0.102 0.000 0.866 96 R HN 0.283 nan 8.270 nan 0.000 0.446 97 L N 0.004 121.195 121.223 -0.053 0.000 2.492 97 L HA -0.026 4.320 4.340 0.011 0.000 0.223 97 L C 1.283 178.118 176.870 -0.058 0.000 1.132 97 L CA 0.920 55.737 54.840 -0.038 0.000 0.850 97 L CB 0.177 42.196 42.059 -0.066 0.000 0.966 97 L HN 0.224 nan 8.230 nan 0.000 0.454 98 T N -4.116 110.396 114.554 -0.070 0.000 3.331 98 T HA 0.205 4.562 4.350 0.011 0.000 0.282 98 T C 0.316 174.987 174.700 -0.048 0.000 1.010 98 T CA -0.747 61.315 62.100 -0.064 0.000 0.928 98 T CB 0.085 68.906 68.868 -0.078 0.000 1.154 98 T HN -0.203 nan 8.240 nan 0.000 0.516 99 K N 1.469 121.844 120.400 -0.043 0.000 2.355 99 K HA 0.309 4.636 4.320 0.011 0.000 0.270 99 K C 1.211 177.796 176.600 -0.026 0.000 1.003 99 K CA -0.433 55.831 56.287 -0.039 0.000 0.957 99 K CB 1.185 33.660 32.500 -0.043 0.000 0.939 99 K HN 0.174 nan 8.250 nan 0.000 0.482 100 R N 1.497 121.982 120.500 -0.024 0.000 2.066 100 R HA -0.106 4.241 4.340 0.011 0.000 0.232 100 R C 1.463 177.758 176.300 -0.008 0.000 1.131 100 R CA 2.015 58.106 56.100 -0.015 0.000 0.955 100 R CB -0.446 29.845 30.300 -0.015 0.000 0.851 100 R HN 0.703 nan 8.270 nan 0.000 0.432 101 S N 0.054 115.749 115.700 -0.008 0.000 2.851 101 S HA 0.046 4.522 4.470 0.011 0.000 0.227 101 S C -0.770 173.832 174.600 0.004 0.000 0.958 101 S CA -0.247 57.952 58.200 -0.001 0.000 0.990 101 S CB -0.511 62.688 63.200 -0.002 0.000 0.790 101 S HN 0.408 nan 8.310 nan 0.000 0.509 102 E N 0.486 120.687 120.200 0.002 0.000 2.343 102 E HA 0.251 4.608 4.350 0.011 0.000 0.260 102 E C -0.762 175.840 176.600 0.002 0.000 0.908 102 E CA -0.426 55.976 56.400 0.004 0.000 0.814 102 E CB 1.197 30.899 29.700 0.005 0.000 1.302 102 E HN 0.331 nan 8.360 nan 0.000 0.408 103 E N 0.942 121.147 120.200 0.008 0.000 2.502 103 E HA 0.049 4.405 4.350 0.011 0.000 0.194 103 E C 0.053 176.648 176.600 -0.008 0.000 1.062 103 E CA 0.310 56.722 56.400 0.019 0.000 0.867 103 E CB 0.573 30.300 29.700 0.046 0.000 0.888 103 E HN 0.149 nan 8.360 nan 0.000 0.510 104 V N 0.850 120.729 119.914 -0.058 0.000 2.841 104 V HA 0.342 4.469 4.120 0.011 0.000 0.310 104 V C -0.890 175.145 176.094 -0.099 0.000 1.090 104 V CA -0.996 61.200 62.300 -0.174 0.000 0.930 104 V CB 2.396 34.032 31.823 -0.312 0.000 1.014 104 V HN -0.172 nan 8.190 nan 0.000 0.425 105 V N 5.493 125.351 119.914 -0.092 0.000 2.524 105 V HA 0.555 4.682 4.120 0.011 0.000 0.297 105 V C -0.409 175.670 176.094 -0.025 0.000 1.035 105 V CA -0.476 61.813 62.300 -0.019 0.000 0.867 105 V CB 1.711 33.556 31.823 0.036 0.000 1.004 105 V HN 0.900 nan 8.190 nan 0.000 0.426 106 R N 5.770 126.260 120.500 -0.016 0.000 2.207 106 R HA 0.553 4.900 4.340 0.011 0.000 0.334 106 R C -1.149 175.151 176.300 -0.000 0.000 1.013 106 R CA -0.589 55.498 56.100 -0.020 0.000 0.858 106 R CB 1.358 31.641 30.300 -0.028 0.000 1.094 106 R HN 0.487 nan 8.270 nan 0.000 0.457 107 L N 2.811 124.027 121.223 -0.011 0.000 2.387 107 L HA 0.480 4.826 4.340 0.011 0.000 0.266 107 L C -0.348 176.503 176.870 -0.032 0.000 1.059 107 L CA -0.535 54.297 54.840 -0.013 0.000 0.801 107 L CB 1.050 43.091 42.059 -0.030 0.000 1.223 107 L HN 0.396 nan 8.230 nan 0.000 0.456 108 L N 2.982 124.184 121.223 -0.036 0.000 2.446 108 L HA 0.649 4.996 4.340 0.011 0.000 0.268 108 L C -0.990 175.844 176.870 -0.060 0.000 0.975 108 L CA -0.485 54.328 54.840 -0.046 0.000 0.848 108 L CB 1.556 43.590 42.059 -0.042 0.000 1.225 108 L HN 0.499 nan 8.230 nan 0.000 0.410 109 V N 2.031 121.903 119.914 -0.070 0.000 3.158 109 V HA 0.822 4.949 4.120 0.011 0.000 0.315 109 V C -0.527 175.522 176.094 -0.075 0.000 1.148 109 V CA -0.504 61.743 62.300 -0.088 0.000 1.042 109 V CB 2.037 33.797 31.823 -0.106 0.000 1.101 109 V HN 0.823 nan 8.190 nan 0.000 0.448 110 T N 1.293 115.799 114.554 -0.081 0.000 2.890 110 T HA 0.572 4.929 4.350 0.011 0.000 0.295 110 T C -0.283 174.389 174.700 -0.047 0.000 0.993 110 T CA -0.599 61.469 62.100 -0.054 0.000 0.979 110 T CB 1.014 69.856 68.868 -0.043 0.000 0.967 110 T HN 0.930 nan 8.240 nan 0.000 0.441 111 R N 0.000 120.477 120.500 -0.039 0.000 2.786 111 R HA 0.000 4.347 4.340 0.011 0.000 0.208 111 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 111 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535