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 2wh2_1_0 DATA FIRST_RESID 10 DATA SEQUENCE TRNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.000 10 T C 0.000 174.701 174.700 0.002 0.000 0.000 10 T CA 0.000 62.101 62.100 0.002 0.000 0.000 10 T CB 0.000 68.869 68.868 0.002 0.000 0.000 11 R N 0.302 120.803 120.500 0.002 0.000 2.429 11 R HA 0.295 4.635 4.340 0.000 0.000 0.189 11 R C -0.779 175.522 176.300 0.002 0.000 1.106 11 R CA 0.099 56.200 56.100 0.002 0.000 1.138 11 R CB -0.706 29.595 30.300 0.002 0.000 1.323 11 R HN 0.695 nan 8.270 nan 0.000 0.756 12 N N -2.004 116.698 118.700 0.003 0.000 1.952 12 N HA 0.031 4.771 4.740 0.000 0.000 0.228 12 N C 0.949 176.461 175.510 0.003 0.000 1.398 12 N CA 0.298 53.349 53.050 0.003 0.000 0.817 12 N CB 1.037 39.526 38.487 0.003 0.000 1.101 12 N HN 0.238 nan 8.380 nan 0.000 0.498 13 G N 1.156 109.957 108.800 0.003 0.000 3.024 13 G HA2 -0.129 3.831 3.960 0.000 0.000 0.202 13 G HA3 -0.129 3.831 3.960 0.000 0.000 0.202 13 G C 0.494 175.396 174.900 0.003 0.000 1.195 13 G CA 0.455 45.557 45.100 0.003 0.000 0.924 13 G HN 0.149 nan 8.290 nan 0.000 0.500 14 R N -0.430 120.072 120.500 0.003 0.000 2.573 14 R HA 0.559 4.899 4.340 0.000 0.000 0.272 14 R C -1.159 175.144 176.300 0.004 0.000 1.009 14 R CA -0.507 55.595 56.100 0.004 0.000 1.059 14 R CB 1.038 31.340 30.300 0.004 0.000 1.112 14 R HN 0.146 nan 8.270 nan 0.000 0.517 15 D N -0.018 120.384 120.400 0.005 0.000 2.555 15 D HA -0.013 4.627 4.640 0.000 0.000 0.209 15 D C -1.137 175.166 176.300 0.005 0.000 1.043 15 D CA -0.181 53.822 54.000 0.005 0.000 0.836 15 D CB 0.759 41.562 40.800 0.005 0.000 3.236 15 D HN 0.479 nan 8.370 nan 0.000 0.467 16 S N 2.145 117.849 115.700 0.006 0.000 2.624 16 S HA 0.549 5.019 4.470 0.000 0.000 0.263 16 S C 0.303 174.907 174.600 0.007 0.000 1.287 16 S CA -0.605 57.599 58.200 0.006 0.000 0.990 16 S CB 1.048 64.253 63.200 0.008 0.000 0.950 16 S HN 0.541 nan 8.310 nan 0.000 0.561 17 Q N 0.486 120.289 119.800 0.006 0.000 2.222 17 Q HA 0.672 5.012 4.340 0.000 0.000 0.252 17 Q C -0.144 175.860 176.000 0.007 0.000 0.926 17 Q CA -1.117 54.689 55.803 0.006 0.000 0.899 17 Q CB 1.161 29.902 28.738 0.004 0.000 1.250 17 Q HN 0.909 nan 8.270 nan 0.000 0.441 18 A N 2.444 125.269 122.820 0.008 0.000 2.587 18 A HA -0.006 4.314 4.320 0.000 0.000 0.233 18 A C 0.211 177.801 177.584 0.009 0.000 1.049 18 A CA 0.072 52.115 52.037 0.009 0.000 0.754 18 A CB 0.125 19.131 19.000 0.009 0.000 0.977 18 A HN 0.763 nan 8.150 nan 0.000 0.509 19 K N 1.629 122.036 120.400 0.011 0.000 2.414 19 K HA 0.053 4.373 4.320 0.000 0.000 0.204 19 K C -0.288 176.318 176.600 0.010 0.000 1.026 19 K CA -0.312 55.982 56.287 0.011 0.000 1.108 19 K CB 0.298 32.807 32.500 0.016 0.000 0.855 19 K HN 0.795 nan 8.250 nan 0.000 0.517 20 R N 1.036 121.542 120.500 0.009 0.000 2.800 20 R HA -0.200 4.140 4.340 0.000 0.000 0.246 20 R C -0.185 176.119 176.300 0.006 0.000 0.855 20 R CA 0.596 56.701 56.100 0.007 0.000 0.631 20 R CB -2.748 27.553 30.300 0.002 0.000 1.386 20 R HN 0.212 nan 8.270 nan 0.000 0.519 21 L N -0.090 121.140 121.223 0.012 0.000 2.397 21 L HA 0.806 5.146 4.340 0.000 0.000 0.266 21 L C 1.385 178.259 176.870 0.008 0.000 1.040 21 L CA 0.188 55.035 54.840 0.012 0.000 0.800 21 L CB 1.489 43.562 42.059 0.022 0.000 1.324 21 L HN 0.746 nan 8.230 nan 0.000 0.469 22 G N -0.815 107.982 108.800 -0.005 0.000 2.362 22 G HA2 -0.064 3.896 3.960 0.000 0.000 0.517 22 G HA3 -0.064 3.896 3.960 0.000 0.000 0.517 22 G C -1.323 173.535 174.900 -0.070 0.000 1.256 22 G CA -0.890 44.200 45.100 -0.018 0.000 1.027 22 G HN 0.398 nan 8.290 nan 0.000 0.491 23 V N 1.675 121.553 119.914 -0.059 0.000 2.508 23 V HA 0.349 4.469 4.120 0.000 0.000 0.281 23 V C 0.990 176.983 176.094 -0.168 0.000 1.041 23 V CA 0.321 62.572 62.300 -0.081 0.000 1.016 23 V CB 1.462 33.355 31.823 0.117 0.000 0.984 23 V HN 0.683 nan 8.190 nan 0.000 0.478 24 K N 3.688 123.977 120.400 -0.185 0.000 2.354 24 K HA 0.281 4.601 4.320 0.000 0.000 0.194 24 K C 0.383 176.792 176.600 -0.318 0.000 1.038 24 K CA 0.209 56.355 56.287 -0.234 0.000 1.052 24 K CB 0.473 32.903 32.500 -0.118 0.000 0.861 24 K HN 0.411 nan 8.250 nan 0.000 0.535 25 R N 0.568 120.902 120.500 -0.278 0.000 2.575 25 R HA 0.251 4.591 4.340 0.000 0.000 0.292 25 R C -0.755 175.515 176.300 -0.050 0.000 1.246 25 R CA -0.482 55.502 56.100 -0.195 0.000 0.973 25 R CB 0.432 30.712 30.300 -0.033 0.000 1.187 25 R HN 0.027 nan 8.270 nan 0.000 0.478 26 Y N 0.875 121.215 120.300 0.066 0.000 2.335 26 Y HA -0.004 4.546 4.550 0.000 0.000 0.348 26 Y C 1.436 177.369 175.900 0.055 0.000 1.280 26 Y CA -0.196 57.888 58.100 -0.026 0.000 1.504 26 Y CB 0.591 38.986 38.460 -0.108 0.000 1.366 26 Y HN 0.414 nan 8.280 nan 0.000 0.621 27 E N 0.522 120.765 120.200 0.072 0.000 2.480 27 E HA 0.152 4.502 4.350 0.000 0.000 0.258 27 E C 0.769 177.456 176.600 0.146 0.000 0.984 27 E CA 1.086 57.604 56.400 0.197 0.000 0.930 27 E CB -0.128 29.611 29.700 0.065 0.000 0.936 27 E HN 0.862 nan 8.360 nan 0.000 0.466 28 G N 3.693 112.591 108.800 0.163 0.000 2.424 28 G HA2 -0.277 3.683 3.960 0.000 0.000 0.207 28 G HA3 -0.277 3.683 3.960 0.000 0.000 0.207 28 G C 0.045 175.001 174.900 0.093 0.000 1.061 28 G CA 0.012 45.176 45.100 0.107 0.000 0.657 28 G HN 0.600 nan 8.290 nan 0.000 0.508 29 Q N 0.827 120.688 119.800 0.101 0.000 2.414 29 Q HA 0.402 4.742 4.340 0.000 0.000 0.288 29 Q C 0.477 176.517 176.000 0.066 0.000 1.086 29 Q CA 0.427 56.275 55.803 0.075 0.000 0.943 29 Q CB 1.215 29.993 28.738 0.067 0.000 1.282 29 Q HN 0.393 nan 8.270 nan 0.000 0.438 30 V N 2.118 122.061 119.914 0.048 0.000 2.686 30 V HA 0.505 4.625 4.120 0.000 0.000 0.295 30 V C 0.136 176.252 176.094 0.037 0.000 1.057 30 V CA -0.479 61.846 62.300 0.041 0.000 1.012 30 V CB 1.150 32.992 31.823 0.031 0.000 1.006 30 V HN 0.628 nan 8.190 nan 0.000 0.477 31 V N 1.631 121.567 119.914 0.037 0.000 3.120 31 V HA 0.685 4.805 4.120 0.000 0.000 0.303 31 V C -0.790 175.325 176.094 0.034 0.000 1.238 31 V CA -1.254 61.067 62.300 0.035 0.000 1.008 31 V CB 2.144 33.991 31.823 0.041 0.000 1.064 31 V HN 0.819 nan 8.190 nan 0.000 0.434 32 R N 1.863 122.383 120.500 0.034 0.000 2.536 32 R HA 0.812 5.152 4.340 0.000 0.000 0.279 32 R C 0.379 176.709 176.300 0.050 0.000 1.001 32 R CA -0.039 56.082 56.100 0.035 0.000 1.027 32 R CB 1.721 32.037 30.300 0.027 0.000 1.096 32 R HN 1.221 nan 8.270 nan 0.000 0.502 33 A N 1.080 123.932 122.820 0.054 0.000 2.587 33 A HA 0.334 4.654 4.320 0.000 0.000 0.233 33 A C 1.313 178.957 177.584 0.099 0.000 1.049 33 A CA 1.112 53.198 52.037 0.081 0.000 0.754 33 A CB -0.487 18.556 19.000 0.072 0.000 0.977 33 A HN 0.934 nan 8.150 nan 0.000 0.509 34 G N 1.617 110.521 108.800 0.175 0.000 2.956 34 G HA2 -0.253 3.707 3.960 0.000 0.000 0.210 34 G HA3 -0.253 3.707 3.960 0.000 0.000 0.210 34 G C 0.402 175.386 174.900 0.140 0.000 1.316 34 G CA 0.085 45.269 45.100 0.139 0.000 0.819 34 G HN 0.988 nan 8.290 nan 0.000 0.544 35 N N 2.271 121.028 118.700 0.095 0.000 2.030 35 N HA 0.067 4.807 4.740 0.000 0.000 0.292 35 N C 0.712 176.292 175.510 0.116 0.000 1.315 35 N CA 1.471 54.564 53.050 0.073 0.000 0.810 35 N CB 0.207 38.725 38.487 0.053 0.000 1.048 35 N HN 0.989 nan 8.380 nan 0.000 0.492 36 I N 0.467 121.088 120.570 0.084 0.000 2.575 36 I HA 0.111 4.281 4.170 0.000 0.000 0.285 36 I C 0.950 177.098 176.117 0.052 0.000 1.085 36 I CA -0.019 61.351 61.300 0.116 0.000 1.403 36 I CB 0.612 38.650 38.000 0.064 0.000 1.409 36 I HN 0.401 nan 8.210 nan 0.000 0.557 37 L N 4.574 125.821 121.223 0.041 0.000 2.500 37 L HA 0.465 4.805 4.340 0.000 0.000 0.219 37 L C 0.174 177.011 176.870 -0.056 0.000 1.057 37 L CA 0.091 54.925 54.840 -0.011 0.000 0.854 37 L CB 0.082 42.126 42.059 -0.026 0.000 1.078 37 L HN 0.509 nan 8.230 nan 0.000 0.480 38 V N 0.428 120.307 119.914 -0.059 0.000 2.932 38 V HA 0.485 4.605 4.120 0.000 0.000 0.307 38 V C -0.967 175.102 176.094 -0.041 0.000 1.147 38 V CA -0.716 61.519 62.300 -0.110 0.000 0.951 38 V CB 2.815 34.486 31.823 -0.253 0.000 1.031 38 V HN 0.071 nan 8.190 nan 0.000 0.426 39 R N 4.043 124.519 120.500 -0.041 0.000 2.494 39 R HA 0.689 5.029 4.340 0.000 0.000 0.305 39 R C -0.789 175.520 176.300 0.014 0.000 0.959 39 R CA -0.483 55.622 56.100 0.007 0.000 0.864 39 R CB 2.068 32.370 30.300 0.003 0.000 1.159 39 R HN 0.948 nan 8.270 nan 0.000 0.446 40 Q N 0.945 120.785 119.800 0.065 0.000 2.482 40 Q HA 0.448 4.788 4.340 0.000 0.000 0.286 40 Q C -0.284 175.786 176.000 0.116 0.000 1.007 40 Q CA -1.015 54.832 55.803 0.073 0.000 0.801 40 Q CB 1.436 30.213 28.738 0.064 0.000 1.455 40 Q HN 0.147 nan 8.270 nan 0.000 0.398 41 R N 1.110 121.656 120.500 0.076 0.000 2.151 41 R HA 0.040 4.380 4.340 0.000 0.000 0.220 41 R C 1.474 177.823 176.300 0.080 0.000 1.120 41 R CA 2.248 58.396 56.100 0.080 0.000 0.882 41 R CB -1.187 29.135 30.300 0.036 0.000 0.806 41 R HN 0.751 nan 8.270 nan 0.000 0.440 42 G N -1.728 107.004 108.800 -0.113 0.000 3.411 42 G HA2 0.109 4.069 3.960 0.000 0.000 0.186 42 G HA3 0.109 4.069 3.960 0.000 0.000 0.186 42 G C -0.400 174.001 174.900 -0.831 0.000 1.766 42 G CA 0.339 45.136 45.100 -0.505 0.000 0.971 42 G HN 0.354 nan 8.290 nan 0.000 0.590 43 T N 0.049 114.211 114.554 -0.653 0.000 3.438 43 T HA 0.317 4.667 4.350 0.000 0.000 0.244 43 T C 1.378 175.963 174.700 -0.192 0.000 1.269 43 T CA -0.321 61.518 62.100 -0.436 0.000 1.371 43 T CB -0.324 68.280 68.868 -0.440 0.000 1.002 43 T HN 0.320 nan 8.240 nan 0.000 0.637 44 R N 0.633 121.100 120.500 -0.055 0.000 2.193 44 R HA 0.081 4.421 4.340 0.000 0.000 0.229 44 R C -0.453 175.873 176.300 0.044 0.000 1.110 44 R CA 0.983 57.113 56.100 0.051 0.000 0.988 44 R CB 0.099 30.534 30.300 0.226 0.000 0.871 44 R HN 0.368 nan 8.270 nan 0.000 0.458 45 F N 0.337 120.189 119.950 -0.162 0.000 2.562 45 F HA 0.341 4.868 4.527 0.000 0.000 0.319 45 F C -0.292 175.327 175.800 -0.301 0.000 1.154 45 F CA -1.158 56.717 58.000 -0.209 0.000 0.931 45 F CB 1.583 40.494 39.000 -0.149 0.000 1.198 45 F HN -0.385 nan 8.300 nan 0.000 0.444 46 K N 4.782 124.941 120.400 -0.401 0.000 2.174 46 K HA 0.345 4.665 4.320 0.000 0.000 0.275 46 K C -2.529 173.828 176.600 -0.405 0.000 1.015 46 K CA -1.691 54.269 56.287 -0.545 0.000 0.933 46 K CB 0.711 32.517 32.500 -1.157 0.000 1.025 46 K HN 0.227 nan 8.250 nan 0.000 0.463 47 P HA -0.019 nan 4.420 nan 0.000 0.271 47 P C -0.279 177.008 177.300 -0.022 0.000 1.220 47 P CA 0.026 63.058 63.100 -0.115 0.000 0.768 47 P CB 1.141 32.789 31.700 -0.087 0.000 0.848 48 G N 3.690 112.441 108.800 -0.082 0.000 2.882 48 G HA2 0.261 4.221 3.960 0.000 0.000 0.164 48 G HA3 0.261 4.221 3.960 0.000 0.000 0.164 48 G C -0.562 174.435 174.900 0.162 0.000 1.429 48 G CA -0.665 44.412 45.100 -0.038 0.000 1.059 48 G HN 0.370 nan 8.290 nan 0.000 0.581 49 K N 1.253 121.874 120.400 0.369 0.000 2.297 49 K HA 0.188 4.508 4.320 0.000 0.000 0.286 49 K C -0.390 176.255 176.600 0.076 0.000 1.053 49 K CA -0.125 56.253 56.287 0.152 0.000 0.940 49 K CB 0.489 33.028 32.500 0.064 0.000 1.019 49 K HN 0.424 nan 8.250 nan 0.000 0.475 50 N N 0.437 119.149 118.700 0.019 0.000 2.754 50 N HA -0.151 4.589 4.740 0.000 0.000 0.248 50 N C -1.500 173.975 175.510 -0.059 0.000 1.093 50 N CA 0.672 53.714 53.050 -0.013 0.000 0.699 50 N CB -1.128 37.360 38.487 0.001 0.000 1.016 50 N HN 0.210 nan 8.380 nan 0.000 0.552 51 V N -0.599 119.251 119.914 -0.106 0.000 2.577 51 V HA 0.673 4.793 4.120 0.000 0.000 0.294 51 V C 0.892 176.780 176.094 -0.344 0.000 1.052 51 V CA -0.473 61.690 62.300 -0.228 0.000 0.891 51 V CB 1.811 33.549 31.823 -0.141 0.000 1.017 51 V HN 0.310 nan 8.190 nan 0.000 0.436 52 G N 4.004 112.376 108.800 -0.712 0.000 2.537 52 G HA2 0.924 4.884 3.960 0.000 0.000 0.297 52 G HA3 0.924 4.884 3.960 0.000 0.000 0.297 52 G C -0.644 173.862 174.900 -0.656 0.000 1.310 52 G CA -0.531 44.161 45.100 -0.680 0.000 1.027 52 G HN 0.991 nan 8.290 nan 0.000 0.505 53 M N -2.216 117.297 119.600 -0.144 0.000 2.694 53 M HA 0.713 5.193 4.480 0.000 0.000 0.276 53 M C -0.619 175.819 176.300 0.230 0.000 1.167 53 M CA -0.601 54.790 55.300 0.152 0.000 0.849 53 M CB 1.716 34.368 32.600 0.086 0.000 1.705 53 M HN 1.407 nan 8.290 nan 0.000 0.504 54 G N -0.312 108.603 108.800 0.191 0.000 2.548 54 G HA2 0.601 4.561 3.960 0.000 0.000 0.301 54 G HA3 0.601 4.561 3.960 0.000 0.000 0.301 54 G C -0.493 174.361 174.900 -0.077 0.000 1.349 54 G CA -0.418 44.718 45.100 0.060 0.000 0.792 54 G HN 0.920 nan 8.290 nan 0.000 0.481 55 R N -0.276 120.148 120.500 -0.128 0.000 3.110 55 R HA -0.269 4.071 4.340 0.000 0.000 0.325 55 R C 1.407 177.497 176.300 -0.349 0.000 0.816 55 R CA 2.742 58.728 56.100 -0.189 0.000 0.429 55 R CB -1.670 28.558 30.300 -0.119 0.000 0.588 55 R HN 0.871 nan 8.270 nan 0.000 0.271 56 D N 0.300 120.542 120.400 -0.263 0.000 2.427 56 D HA 0.163 4.803 4.640 0.000 0.000 0.224 56 D C 0.186 176.390 176.300 -0.160 0.000 1.157 56 D CA -0.176 53.662 54.000 -0.270 0.000 0.828 56 D CB -0.343 40.412 40.800 -0.075 0.000 0.974 56 D HN 0.451 nan 8.370 nan 0.000 0.498 57 F N -0.894 119.075 119.950 0.033 0.000 2.884 57 F HA -0.222 4.305 4.527 0.000 0.000 0.294 57 F C 0.196 176.021 175.800 0.042 0.000 0.723 57 F CA 0.396 58.415 58.000 0.032 0.000 1.294 57 F CB -2.806 36.206 39.000 0.020 0.000 1.551 57 F HN -0.094 nan 8.300 nan 0.000 0.363 58 T N 3.156 117.811 114.554 0.168 0.000 2.851 58 T HA 0.536 4.886 4.350 0.000 0.000 0.298 58 T C 0.545 175.379 174.700 0.224 0.000 0.977 58 T CA -0.260 61.933 62.100 0.156 0.000 1.126 58 T CB 0.857 69.788 68.868 0.105 0.000 0.916 58 T HN 0.126 nan 8.240 nan 0.000 0.529 59 L N 5.471 126.780 121.223 0.144 0.000 2.275 59 L HA 0.640 4.980 4.340 0.000 0.000 0.288 59 L C -0.349 176.599 176.870 0.130 0.000 1.046 59 L CA -0.875 54.005 54.840 0.066 0.000 0.805 59 L CB 0.383 42.417 42.059 -0.042 0.000 1.193 59 L HN 0.674 nan 8.230 nan 0.000 0.426 60 F N 1.165 121.105 119.950 -0.018 0.000 2.599 60 F HA 0.879 5.406 4.527 0.000 0.000 0.311 60 F C 0.054 175.850 175.800 -0.006 0.000 1.076 60 F CA -1.257 56.733 58.000 -0.016 0.000 0.937 60 F CB 1.053 40.045 39.000 -0.013 0.000 1.282 60 F HN 0.445 nan 8.300 nan 0.000 0.460 61 A N 2.043 124.923 122.820 0.101 0.000 2.466 61 A HA 0.432 4.752 4.320 0.000 0.000 0.238 61 A C 0.190 177.810 177.584 0.060 0.000 1.074 61 A CA -0.226 51.828 52.037 0.027 0.000 0.774 61 A CB 0.234 19.276 19.000 0.071 0.000 1.015 61 A HN 1.028 nan 8.150 nan 0.000 0.498 62 L N 1.053 122.270 121.223 -0.010 0.000 2.749 62 L HA 0.242 4.582 4.340 0.000 0.000 0.242 62 L C -0.244 176.653 176.870 0.046 0.000 1.103 62 L CA 0.307 55.162 54.840 0.026 0.000 0.906 62 L CB 0.856 42.887 42.059 -0.047 0.000 1.228 62 L HN 0.723 nan 8.230 nan 0.000 0.517 63 V N -4.546 115.388 119.914 0.033 0.000 3.000 63 V HA 0.445 4.565 4.120 0.000 0.000 0.300 63 V C -1.384 174.729 176.094 0.031 0.000 1.251 63 V CA -1.215 61.104 62.300 0.031 0.000 0.972 63 V CB 1.683 33.517 31.823 0.020 0.000 1.065 63 V HN -0.044 nan 8.190 nan 0.000 0.431 64 D N 2.407 122.825 120.400 0.030 0.000 2.525 64 D HA 0.552 5.192 4.640 0.000 0.000 0.235 64 D C 0.665 176.980 176.300 0.025 0.000 1.137 64 D CA 2.262 56.279 54.000 0.028 0.000 0.868 64 D CB 1.026 41.840 40.800 0.024 0.000 1.180 64 D HN 1.363 nan 8.370 nan 0.000 0.465 65 G N -0.345 108.471 108.800 0.028 0.000 2.335 65 G HA2 0.371 4.331 3.960 0.000 0.000 0.291 65 G HA3 0.371 4.331 3.960 0.000 0.000 0.291 65 G C -1.533 173.389 174.900 0.036 0.000 1.261 65 G CA -0.705 44.410 45.100 0.026 0.000 0.871 65 G HN 0.423 nan 8.290 nan 0.000 0.491 66 V N -0.166 119.771 119.914 0.039 0.000 2.850 66 V HA 0.644 4.764 4.120 0.000 0.000 0.315 66 V C 0.214 176.355 176.094 0.078 0.000 1.064 66 V CA -0.720 61.614 62.300 0.056 0.000 0.979 66 V CB 1.768 33.623 31.823 0.052 0.000 1.039 66 V HN 0.715 nan 8.190 nan 0.000 0.452 67 V N 3.237 123.220 119.914 0.116 0.000 2.383 67 V HA 0.420 4.540 4.120 0.000 0.000 0.275 67 V C -0.008 176.232 176.094 0.244 0.000 1.036 67 V CA -0.452 61.952 62.300 0.173 0.000 0.889 67 V CB 0.852 32.810 31.823 0.225 0.000 0.985 67 V HN 1.043 nan 8.190 nan 0.000 0.459 68 E N 4.134 124.480 120.200 0.243 0.000 2.199 68 E HA 0.617 4.967 4.350 0.000 0.000 0.265 68 E C -1.668 175.176 176.600 0.408 0.000 0.882 68 E CA -0.746 55.832 56.400 0.297 0.000 0.759 68 E CB 1.751 31.538 29.700 0.144 0.000 1.148 68 E HN 0.363 nan 8.360 nan 0.000 0.412 69 F N 1.791 121.866 119.950 0.209 0.000 2.404 69 F HA 0.328 4.855 4.527 0.000 0.000 0.339 69 F C 0.410 176.334 175.800 0.207 0.000 1.105 69 F CA -0.399 57.739 58.000 0.228 0.000 1.087 69 F CB 1.981 41.107 39.000 0.210 0.000 1.143 69 F HN 0.535 nan 8.300 nan 0.000 0.491 70 Q N 1.886 121.878 119.800 0.320 0.000 2.394 70 Q HA 0.319 4.659 4.340 0.000 0.000 0.273 70 Q C -1.868 174.239 176.000 0.178 0.000 1.089 70 Q CA -0.829 55.125 55.803 0.252 0.000 0.812 70 Q CB 2.111 31.038 28.738 0.314 0.000 1.353 70 Q HN 0.614 nan 8.270 nan 0.000 0.438 71 D N 2.267 122.743 120.400 0.127 0.000 2.458 71 D HA 0.175 4.815 4.640 0.000 0.000 0.258 71 D C -0.297 176.042 176.300 0.066 0.000 1.134 71 D CA -0.387 53.660 54.000 0.077 0.000 0.915 71 D CB 0.580 41.409 40.800 0.047 0.000 1.028 71 D HN 0.351 nan 8.370 nan 0.000 0.508 72 R N 2.764 123.324 120.500 0.100 0.000 3.457 72 R HA 0.218 4.558 4.340 0.000 0.000 0.218 72 R C 1.372 177.698 176.300 0.044 0.000 1.833 72 R CA 0.547 56.682 56.100 0.059 0.000 1.554 72 R CB -1.192 29.149 30.300 0.067 0.000 1.143 72 R HN 0.709 nan 8.270 nan 0.000 0.557 73 G N 1.926 110.742 108.800 0.026 0.000 2.632 73 G HA2 -0.389 3.571 3.960 0.000 0.000 0.322 73 G HA3 -0.389 3.571 3.960 0.000 0.000 0.322 73 G C 0.274 175.177 174.900 0.005 0.000 1.326 73 G CA 0.019 45.124 45.100 0.009 0.000 0.986 73 G HN 0.420 nan 8.290 nan 0.000 0.541 74 R N 0.839 121.340 120.500 0.002 0.000 5.015 74 R HA 0.289 4.629 4.340 0.000 0.000 0.181 74 R C 1.172 177.478 176.300 0.009 0.000 2.160 74 R CA 0.567 56.666 56.100 -0.002 0.000 1.752 74 R CB -0.979 29.318 30.300 -0.004 0.000 1.324 74 R HN 0.504 nan 8.270 nan 0.000 0.820 75 L N -2.470 118.769 121.223 0.025 0.000 2.885 75 L HA 0.293 4.633 4.340 0.000 0.000 0.263 75 L C 0.520 177.438 176.870 0.080 0.000 1.033 75 L CA 0.434 55.311 54.840 0.062 0.000 1.051 75 L CB 0.863 42.975 42.059 0.088 0.000 1.860 75 L HN 0.495 nan 8.230 nan 0.000 0.544 76 G N 0.469 109.308 108.800 0.065 0.000 2.356 76 G HA2 0.174 4.134 3.960 0.000 0.000 0.300 76 G HA3 0.174 4.134 3.960 0.000 0.000 0.300 76 G C -1.588 173.278 174.900 -0.056 0.000 1.331 76 G CA -0.964 44.096 45.100 -0.067 0.000 0.905 76 G HN -0.009 nan 8.290 nan 0.000 0.587 77 R N 0.518 120.842 120.500 -0.292 0.000 2.312 77 R HA 0.442 4.782 4.340 0.000 0.000 0.310 77 R C -1.094 175.018 176.300 -0.314 0.000 1.064 77 R CA -0.524 55.410 56.100 -0.277 0.000 0.983 77 R CB 0.955 30.888 30.300 -0.612 0.000 1.139 77 R HN 0.447 nan 8.270 nan 0.000 0.536 78 Y N 0.846 121.017 120.300 -0.215 0.000 2.301 78 Y HA 0.329 4.879 4.550 0.000 0.000 0.328 78 Y C 0.671 176.343 175.900 -0.380 0.000 1.242 78 Y CA -0.697 57.212 58.100 -0.319 0.000 1.323 78 Y CB 1.147 39.323 38.460 -0.472 0.000 1.266 78 Y HN 0.120 nan 8.280 nan 0.000 0.527 79 V N 3.413 123.124 119.914 -0.339 0.000 2.525 79 V HA 0.410 4.530 4.120 0.000 0.000 0.299 79 V C -0.622 175.312 176.094 -0.266 0.000 1.034 79 V CA -0.813 61.221 62.300 -0.444 0.000 0.863 79 V CB 1.190 32.611 31.823 -0.672 0.000 0.999 79 V HN 0.951 nan 8.190 nan 0.000 0.423 80 H N 2.294 121.302 119.070 -0.104 0.000 2.985 80 H HA 0.826 5.382 4.556 0.000 0.000 0.360 80 H C -1.591 173.722 175.328 -0.025 0.000 1.221 80 H CA -1.218 54.800 56.048 -0.051 0.000 1.121 80 H CB 2.341 32.096 29.762 -0.012 0.000 1.854 80 H HN 0.326 nan 8.280 nan 0.000 0.551 81 V N 1.905 121.884 119.914 0.110 0.000 2.417 81 V HA 0.265 4.385 4.120 0.000 0.000 0.291 81 V C 0.051 176.153 176.094 0.014 0.000 1.024 81 V CA -0.886 61.445 62.300 0.051 0.000 0.861 81 V CB 1.180 33.023 31.823 0.033 0.000 0.985 81 V HN 0.758 nan 8.190 nan 0.000 0.436 82 R N 5.972 126.475 120.500 0.004 0.000 2.239 82 R HA 0.539 4.879 4.340 0.000 0.000 0.332 82 R C -2.679 173.621 176.300 0.001 0.000 0.988 82 R CA -1.602 54.488 56.100 -0.017 0.000 0.859 82 R CB 1.065 31.346 30.300 -0.031 0.000 1.148 82 R HN 0.416 nan 8.270 nan 0.000 0.482 83 P HA -0.074 nan 4.420 nan 0.000 0.272 83 P C -0.669 176.634 177.300 0.005 0.000 1.248 83 P CA -0.376 62.728 63.100 0.006 0.000 0.799 83 P CB 0.644 32.347 31.700 0.004 0.000 0.997 84 L N -0.046 121.182 121.223 0.008 0.000 2.315 84 L HA 0.530 4.870 4.340 0.000 0.000 0.278 84 L C 0.771 177.643 176.870 0.004 0.000 1.088 84 L CA 0.132 54.976 54.840 0.007 0.000 0.899 84 L CB -0.316 41.749 42.059 0.010 0.000 1.277 84 L HN 0.414 nan 8.230 nan 0.000 0.431 85 A N 0.000 122.821 122.820 0.002 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.037 52.037 0.000 0.000 0.836 85 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486