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 3kjk_1_I DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRD 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.292 176.300 -0.014 0.000 2.045 2 D CA 0.000 54.005 54.000 0.008 0.000 0.868 2 D CB 0.000 40.808 40.800 0.013 0.000 0.688 3 I N 1.355 121.899 120.570 -0.043 0.000 2.359 3 I HA 0.514 4.682 4.170 -0.002 0.000 0.294 3 I C 0.095 176.081 176.117 -0.218 0.000 0.987 3 I CA -0.679 60.522 61.300 -0.164 0.000 1.225 3 I CB 1.280 39.129 38.000 -0.251 0.000 1.366 3 I HN 0.021 nan 8.210 nan 0.000 0.466 4 R N 5.039 125.374 120.500 -0.274 0.000 2.562 4 R HA 0.554 4.893 4.340 -0.002 0.000 0.298 4 R C -1.648 174.361 176.300 -0.484 0.000 0.961 4 R CA -0.835 55.086 56.100 -0.299 0.000 0.881 4 R CB 1.922 32.116 30.300 -0.177 0.000 1.159 4 R HN 0.445 nan 8.270 nan 0.000 0.450 5 Y N 2.316 122.434 120.300 -0.302 0.000 2.335 5 Y HA 0.410 4.959 4.550 -0.002 0.000 0.338 5 Y C -0.418 175.257 175.900 -0.374 0.000 0.977 5 Y CA -0.652 57.336 58.100 -0.187 0.000 1.114 5 Y CB 1.195 39.600 38.460 -0.092 0.000 1.182 5 Y HN 0.387 nan 8.280 nan 0.000 0.463 6 F N 0.498 120.554 119.950 0.177 0.000 2.482 6 F HA 0.566 5.092 4.527 -0.002 0.000 0.331 6 F C 0.802 176.671 175.800 0.115 0.000 1.115 6 F CA -1.220 56.896 58.000 0.193 0.000 0.955 6 F CB 2.135 41.287 39.000 0.254 0.000 1.136 6 F HN 0.720 nan 8.300 nan 0.000 0.452 7 G N 1.681 110.709 108.800 0.379 0.000 2.295 7 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.287 7 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.287 7 G C -0.096 174.846 174.900 0.070 0.000 1.055 7 G CA -0.057 45.225 45.100 0.304 0.000 0.922 7 G HN 0.691 nan 8.290 nan 0.000 0.503 8 T N 1.224 115.805 114.554 0.046 0.000 2.834 8 T HA 0.509 4.858 4.350 -0.002 0.000 0.298 8 T C 1.024 175.647 174.700 -0.128 0.000 0.966 8 T CA 0.787 62.857 62.100 -0.051 0.000 1.141 8 T CB 1.103 69.944 68.868 -0.045 0.000 0.905 8 T HN 1.009 nan 8.240 nan 0.000 0.535 9 T N 0.924 115.322 114.554 -0.260 0.000 2.927 9 T HA 0.503 4.852 4.350 -0.002 0.000 0.286 9 T C -1.953 172.624 174.700 -0.205 0.000 1.040 9 T CA -2.095 59.843 62.100 -0.269 0.000 1.010 9 T CB 1.176 69.766 68.868 -0.462 0.000 1.177 9 T HN 0.124 nan 8.240 nan 0.000 0.546 10 P HA 0.109 nan 4.420 nan 0.000 0.225 10 P C 1.250 178.511 177.300 -0.064 0.000 1.148 10 P CA 0.615 63.662 63.100 -0.088 0.000 0.779 10 P CB 0.158 31.825 31.700 -0.054 0.000 0.780 11 R N -1.415 119.037 120.500 -0.080 0.000 2.167 11 R HA 0.105 4.444 4.340 -0.002 0.000 0.201 11 R C -0.010 176.379 176.300 0.149 0.000 1.024 11 R CA 0.394 56.527 56.100 0.055 0.000 1.053 11 R CB 0.473 30.881 30.300 0.179 0.000 0.987 11 R HN 0.203 nan 8.270 nan 0.000 0.493 12 Y N -3.658 116.644 120.300 0.004 0.000 2.677 12 Y HA 0.563 5.112 4.550 -0.002 0.000 0.334 12 Y C -1.528 174.379 175.900 0.012 0.000 1.196 12 Y CA -1.362 56.743 58.100 0.009 0.000 1.059 12 Y CB 0.912 39.374 38.460 0.003 0.000 1.315 12 Y HN -0.282 nan 8.280 nan 0.000 0.455 13 S N 1.561 117.377 115.700 0.194 0.000 2.509 13 S HA 0.254 4.723 4.470 -0.002 0.000 0.297 13 S C 0.427 175.134 174.600 0.178 0.000 1.118 13 S CA -0.811 57.467 58.200 0.129 0.000 1.074 13 S CB 1.544 64.878 63.200 0.224 0.000 1.038 13 S HN 0.736 nan 8.310 nan 0.000 0.498 14 E N 1.149 121.322 120.200 -0.044 0.000 2.150 14 E HA 0.001 4.349 4.350 -0.002 0.000 0.193 14 E C 0.583 176.922 176.600 -0.434 0.000 0.985 14 E CA 0.627 56.801 56.400 -0.376 0.000 0.814 14 E CB 0.119 29.134 29.700 -1.142 0.000 0.752 14 E HN 0.623 nan 8.360 nan 0.000 0.466 15 A N 0.260 122.940 122.820 -0.234 0.000 2.475 15 A HA 0.577 4.896 4.320 -0.002 0.000 0.301 15 A C -1.037 176.693 177.584 0.245 0.000 1.059 15 A CA -0.588 51.435 52.037 -0.022 0.000 0.710 15 A CB 2.118 21.045 19.000 -0.122 0.000 1.288 15 A HN -0.066 nan 8.150 nan 0.000 0.408 16 V N 1.003 121.051 119.914 0.223 0.000 2.569 16 V HA 0.689 4.808 4.120 -0.002 0.000 0.301 16 V C 0.527 176.757 176.094 0.225 0.000 1.044 16 V CA -0.119 62.285 62.300 0.174 0.000 0.874 16 V CB 1.829 33.670 31.823 0.029 0.000 1.002 16 V HN 1.344 nan 8.190 nan 0.000 0.424 17 G N 2.738 111.680 108.800 0.237 0.000 2.389 17 G HA2 0.794 4.753 3.960 -0.002 0.000 0.328 17 G HA3 0.794 4.753 3.960 -0.002 0.000 0.328 17 G C -0.614 174.348 174.900 0.102 0.000 1.133 17 G CA -0.261 44.969 45.100 0.217 0.000 0.891 17 G HN 1.296 nan 8.290 nan 0.000 0.485 18 A N 1.928 124.829 122.820 0.135 0.000 2.466 18 A HA 0.587 4.905 4.320 -0.002 0.000 0.284 18 A C 0.133 177.775 177.584 0.098 0.000 1.049 18 A CA -0.588 51.499 52.037 0.083 0.000 0.760 18 A CB 0.684 19.716 19.000 0.053 0.000 1.274 18 A HN 1.459 nan 8.150 nan 0.000 0.412 19 N N 1.075 119.816 118.700 0.067 0.000 2.725 19 N HA -0.140 4.599 4.740 -0.002 0.000 0.251 19 N C 1.212 176.758 175.510 0.060 0.000 1.031 19 N CA 2.784 55.869 53.050 0.058 0.000 0.720 19 N CB -0.863 37.657 38.487 0.054 0.000 0.930 19 N HN 2.500 nan 8.380 nan 0.000 0.543 20 G N -1.929 106.907 108.800 0.060 0.000 2.284 20 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.247 20 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.247 20 G C 0.184 175.107 174.900 0.038 0.000 1.012 20 G CA 0.367 45.494 45.100 0.045 0.000 0.618 20 G HN 0.470 nan 8.290 nan 0.000 0.521 21 L N 1.013 122.273 121.223 0.063 0.000 2.395 21 L HA 0.643 4.981 4.340 -0.002 0.000 0.269 21 L C 0.470 177.364 176.870 0.040 0.000 1.133 21 L CA -0.496 54.359 54.840 0.025 0.000 0.812 21 L CB 1.146 43.272 42.059 0.112 0.000 1.125 21 L HN 0.143 nan 8.230 nan 0.000 0.452 22 I N 2.495 122.998 120.570 -0.112 0.000 2.447 22 I HA 0.295 4.464 4.170 -0.002 0.000 0.287 22 I C -1.011 174.982 176.117 -0.207 0.000 1.023 22 I CA -0.219 61.049 61.300 -0.053 0.000 1.083 22 I CB 1.531 39.488 38.000 -0.072 0.000 1.245 22 I HN 0.303 nan 8.210 nan 0.000 0.434 23 F N 6.559 126.511 119.950 0.003 0.000 2.388 23 F HA 0.456 4.982 4.527 -0.002 0.000 0.358 23 F C -0.247 175.544 175.800 -0.016 0.000 1.122 23 F CA -0.725 57.277 58.000 0.005 0.000 1.056 23 F CB 1.312 40.319 39.000 0.011 0.000 1.155 23 F HN 0.192 nan 8.300 nan 0.000 0.461 24 L N 2.548 123.823 121.223 0.088 0.000 2.325 24 L HA 0.416 4.755 4.340 -0.002 0.000 0.279 24 L C 0.372 177.247 176.870 0.007 0.000 1.054 24 L CA -0.067 54.774 54.840 0.000 0.000 0.804 24 L CB 1.569 43.614 42.059 -0.023 0.000 1.200 24 L HN 0.505 nan 8.230 nan 0.000 0.436 25 S N 1.083 116.744 115.700 -0.066 0.000 2.576 25 S HA 0.370 4.839 4.470 -0.002 0.000 0.272 25 S C 0.648 175.190 174.600 -0.096 0.000 1.352 25 S CA -0.088 58.059 58.200 -0.090 0.000 1.021 25 S CB 0.635 63.730 63.200 -0.174 0.000 0.887 25 S HN 0.873 nan 8.310 nan 0.000 0.542 29 P HA 0.321 nan 4.420 nan 0.000 0.268 29 P C -0.090 177.065 177.300 -0.241 0.000 1.204 29 P CA 0.357 63.248 63.100 -0.348 0.000 0.768 29 P CB 0.591 32.156 31.700 -0.226 0.000 0.842 30 E N 0.891 121.040 120.200 -0.085 0.000 2.434 30 E HA 0.124 4.473 4.350 -0.002 0.000 0.207 30 E C 0.086 176.712 176.600 0.044 0.000 0.929 30 E CA 0.192 56.598 56.400 0.009 0.000 1.001 30 E CB 0.370 30.078 29.700 0.014 0.000 1.016 30 E HN 0.471 nan 8.360 nan 0.000 0.502 31 N N -0.163 118.551 118.700 0.022 0.000 2.357 31 N HA 0.440 5.179 4.740 -0.002 0.000 0.284 31 N C -0.390 175.139 175.510 0.031 0.000 1.236 31 N CA 0.196 53.265 53.050 0.033 0.000 0.774 31 N CB 2.220 40.719 38.487 0.020 0.000 1.534 31 N HN 0.148 nan 8.380 nan 0.000 0.478 32 G N 0.405 109.228 108.800 0.039 0.000 2.690 32 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.686 32 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.686 32 G C -0.184 174.750 174.900 0.055 0.000 1.277 32 G CA -0.277 44.846 45.100 0.037 0.000 0.799 32 G HN 0.639 nan 8.290 nan 0.000 0.613 33 E N -0.939 119.290 120.200 0.048 0.000 2.357 33 E HA 0.143 4.492 4.350 -0.002 0.000 0.202 33 E C 1.705 178.336 176.600 0.052 0.000 0.855 33 E CA 0.542 56.976 56.400 0.056 0.000 1.048 33 E CB 0.327 30.054 29.700 0.045 0.000 1.037 33 E HN 0.929 nan 8.360 nan 0.000 0.499 34 T N -1.145 113.432 114.554 0.039 0.000 2.828 34 T HA 0.372 4.721 4.350 -0.002 0.000 0.290 34 T C 1.303 176.024 174.700 0.035 0.000 1.019 34 T CA 0.019 62.140 62.100 0.035 0.000 1.031 34 T CB 1.630 70.514 68.868 0.027 0.000 1.001 34 T HN 0.071 nan 8.240 nan 0.000 0.531 35 A N 1.767 124.608 122.820 0.035 0.000 1.908 35 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 35 A C 2.687 180.283 177.584 0.020 0.000 1.181 35 A CA 2.088 54.144 52.037 0.032 0.000 0.627 35 A CB -1.590 17.431 19.000 0.035 0.000 0.818 35 A HN 1.310 nan 8.150 nan 0.000 0.445 36 A N -0.388 122.443 122.820 0.018 0.000 1.902 36 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 36 A C 1.940 179.527 177.584 0.006 0.000 1.181 36 A CA 1.743 53.788 52.037 0.013 0.000 0.623 36 A CB -0.511 18.498 19.000 0.015 0.000 0.818 36 A HN 0.645 nan 8.150 nan 0.000 0.443 37 E N -0.548 119.658 120.200 0.010 0.000 2.072 37 E HA -0.177 4.172 4.350 -0.002 0.000 0.190 37 E C 2.307 178.904 176.600 -0.005 0.000 0.982 37 E CA 1.247 57.650 56.400 0.006 0.000 0.803 37 E CB -0.140 29.569 29.700 0.015 0.000 0.755 37 E HN 0.718 nan 8.360 nan 0.000 0.453 38 Q N -0.135 119.664 119.800 -0.002 0.000 2.187 38 Q HA -0.064 4.275 4.340 -0.002 0.000 0.199 38 Q C 2.140 178.111 176.000 -0.048 0.000 0.957 38 Q CA 1.295 57.086 55.803 -0.019 0.000 0.857 38 Q CB 0.100 28.840 28.738 0.002 0.000 0.929 38 Q HN 0.209 nan 8.270 nan 0.000 0.453 39 T N 1.229 115.762 114.554 -0.036 0.000 2.708 39 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 39 T C 1.968 176.607 174.700 -0.102 0.000 1.037 39 T CA 1.312 63.380 62.100 -0.054 0.000 1.146 39 T CB -0.271 68.588 68.868 -0.015 0.000 0.865 39 T HN 0.383 nan 8.240 nan 0.000 0.435 40 A N 1.429 124.203 122.820 -0.077 0.000 1.933 40 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 40 A C 2.076 179.595 177.584 -0.108 0.000 1.175 40 A CA 2.163 54.144 52.037 -0.095 0.000 0.628 40 A CB -0.835 18.140 19.000 -0.041 0.000 0.814 40 A HN 0.567 nan 8.150 nan 0.000 0.444 41 D N -0.836 119.517 120.400 -0.079 0.000 2.117 41 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 41 D C 1.752 177.996 176.300 -0.093 0.000 0.982 41 D CA 1.455 55.414 54.000 -0.068 0.000 0.828 41 D CB -0.031 40.740 40.800 -0.050 0.000 0.967 41 D HN 0.122 nan 8.370 nan 0.000 0.464 42 V N 0.476 120.318 119.914 -0.121 0.000 2.343 42 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 42 V C 2.550 178.534 176.094 -0.183 0.000 1.051 42 V CA 1.209 63.429 62.300 -0.133 0.000 1.036 42 V CB -0.454 31.287 31.823 -0.136 0.000 0.654 42 V HN 0.346 nan 8.190 nan 0.000 0.451 43 L N -0.072 120.962 121.223 -0.314 0.000 2.083 43 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 43 L C 2.694 179.364 176.870 -0.333 0.000 1.083 43 L CA 1.457 55.926 54.840 -0.617 0.000 0.752 43 L CB -0.751 40.639 42.059 -1.115 0.000 0.899 43 L HN 0.371 nan 8.230 nan 0.000 0.433 44 A N -0.510 122.212 122.820 -0.164 0.000 1.898 44 A HA -0.234 4.084 4.320 -0.002 0.000 0.216 44 A C 2.218 179.803 177.584 0.003 0.000 1.181 44 A CA 1.373 53.390 52.037 -0.033 0.000 0.620 44 A CB -0.405 18.579 19.000 -0.026 0.000 0.819 44 A HN 0.446 nan 8.150 nan 0.000 0.442 45 Q N -0.514 119.289 119.800 0.004 0.000 2.061 45 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 45 Q C 2.055 178.171 176.000 0.192 0.000 0.984 45 Q CA 1.736 57.597 55.803 0.097 0.000 0.846 45 Q CB -0.386 28.425 28.738 0.122 0.000 0.902 45 Q HN 0.746 nan 8.270 nan 0.000 0.421 46 I N 1.086 121.728 120.570 0.121 0.000 2.163 46 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 46 I C 1.793 178.039 176.117 0.216 0.000 1.085 46 I CA 1.193 62.594 61.300 0.168 0.000 1.347 46 I CB -0.318 37.721 38.000 0.065 0.000 1.044 46 I HN 0.167 nan 8.210 nan 0.000 0.408 47 D N 0.583 121.110 120.400 0.213 0.000 2.123 47 D HA -0.170 4.469 4.640 -0.002 0.000 0.196 47 D C 2.378 178.727 176.300 0.082 0.000 0.992 47 D CA 1.277 55.397 54.000 0.200 0.000 0.833 47 D CB -0.203 40.729 40.800 0.221 0.000 0.954 47 D HN 0.338 nan 8.370 nan 0.000 0.455 48 R N -0.711 119.801 120.500 0.021 0.000 2.073 48 R HA -0.080 4.259 4.340 -0.002 0.000 0.229 48 R C 2.444 178.641 176.300 -0.171 0.000 1.120 48 R CA 0.903 56.934 56.100 -0.116 0.000 0.967 48 R CB -0.338 29.835 30.300 -0.213 0.000 0.862 48 R HN 0.287 nan 8.270 nan 0.000 0.436 49 W N 1.111 122.410 121.300 -0.003 0.000 2.388 49 W HA -0.061 4.598 4.660 -0.002 0.000 0.294 49 W C 1.967 178.436 176.519 -0.083 0.000 1.212 49 W CA 0.511 57.835 57.345 -0.035 0.000 1.271 49 W CB -0.203 29.247 29.460 -0.017 0.000 1.126 49 W HN 0.020 nan 8.180 nan 0.000 0.535 50 L N -0.226 121.096 121.223 0.166 0.000 2.046 50 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 50 L C 2.643 179.509 176.870 -0.007 0.000 1.077 50 L CA 1.300 56.179 54.840 0.064 0.000 0.747 50 L CB -1.195 40.915 42.059 0.085 0.000 0.896 50 L HN 0.001 nan 8.230 nan 0.000 0.432 51 A N -0.652 122.161 122.820 -0.012 0.000 1.902 51 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 51 A C 2.255 179.805 177.584 -0.057 0.000 1.181 51 A CA 1.404 53.414 52.037 -0.044 0.000 0.623 51 A CB -0.396 18.574 19.000 -0.049 0.000 0.818 51 A HN 0.315 nan 8.150 nan 0.000 0.443 52 E N -0.330 119.828 120.200 -0.070 0.000 2.085 52 E HA -0.178 4.170 4.350 -0.002 0.000 0.194 52 E C 1.812 178.361 176.600 -0.084 0.000 0.994 52 E CA 1.437 57.805 56.400 -0.054 0.000 0.801 52 E CB -0.373 29.296 29.700 -0.052 0.000 0.743 52 E HN 0.624 nan 8.360 nan 0.000 0.453 53 C N -0.220 118.955 119.300 -0.209 0.000 2.626 53 C HA 0.277 4.736 4.460 -0.002 0.000 0.266 53 C C 1.420 176.325 174.990 -0.141 0.000 1.317 53 C CA 0.391 59.185 59.018 -0.374 0.000 1.716 53 C CB -0.797 26.621 27.740 -0.536 0.000 1.819 53 C HN 0.596 nan 8.230 nan 0.000 0.578 54 G N 1.036 109.784 108.800 -0.087 0.000 2.165 54 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.226 54 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.226 54 G C 0.005 174.835 174.900 -0.117 0.000 1.035 54 G CA 0.464 45.521 45.100 -0.071 0.000 0.744 54 G HN 0.585 nan 8.290 nan 0.000 0.501 55 S N -0.834 114.796 115.700 -0.116 0.000 2.851 55 S HA 0.834 5.303 4.470 -0.002 0.000 0.313 55 S C -1.001 173.541 174.600 -0.097 0.000 1.163 55 S CA 0.611 58.725 58.200 -0.145 0.000 0.850 55 S CB 1.796 64.946 63.200 -0.084 0.000 1.245 55 S HN 1.083 nan 8.310 nan 0.000 0.558 56 D N -0.986 119.382 120.400 -0.053 0.000 2.692 56 D HA 0.256 4.895 4.640 -0.002 0.000 0.290 56 D C 0.035 176.347 176.300 0.020 0.000 1.281 56 D CA -0.698 53.298 54.000 -0.007 0.000 0.804 56 D CB 0.355 41.139 40.800 -0.028 0.000 1.331 56 D HN 0.499 nan 8.370 nan 0.000 0.432 57 K N -0.634 119.720 120.400 -0.077 0.000 2.280 57 K HA 0.008 4.327 4.320 -0.002 0.000 0.202 57 K C 1.317 177.774 176.600 -0.239 0.000 1.047 57 K CA 1.182 57.327 56.287 -0.237 0.000 0.942 57 K CB -0.291 31.744 32.500 -0.775 0.000 0.739 57 K HN 0.338 nan 8.250 nan 0.000 0.457 58 A N 1.108 123.845 122.820 -0.139 0.000 2.259 58 A HA 0.007 4.326 4.320 -0.002 0.000 0.208 58 A C 0.191 177.651 177.584 -0.206 0.000 1.201 58 A CA 0.352 52.297 52.037 -0.155 0.000 0.824 58 A CB -0.434 18.496 19.000 -0.116 0.000 0.838 58 A HN 0.462 nan 8.150 nan 0.000 0.485 59 H N -1.873 117.139 119.070 -0.096 0.000 2.750 59 H HA 0.308 4.863 4.556 -0.002 0.000 0.252 59 H C -0.515 174.784 175.328 -0.048 0.000 1.176 59 H CA -0.366 55.644 56.048 -0.064 0.000 0.987 59 H CB 0.596 30.325 29.762 -0.055 0.000 1.810 59 H HN 0.137 nan 8.280 nan 0.000 0.630 60 V N 1.946 121.879 119.914 0.031 0.000 2.530 60 V HA 0.029 4.148 4.120 -0.002 0.000 0.282 60 V C 1.183 177.288 176.094 0.019 0.000 1.048 60 V CA 0.143 62.469 62.300 0.044 0.000 0.997 60 V CB 1.402 33.286 31.823 0.101 0.000 0.987 60 V HN 0.458 nan 8.190 nan 0.000 0.477 61 L N 2.020 123.246 121.223 0.006 0.000 2.286 61 L HA 0.357 4.696 4.340 -0.002 0.000 0.203 61 L C 0.446 177.327 176.870 0.019 0.000 1.068 61 L CA 0.706 55.542 54.840 -0.007 0.000 0.811 61 L CB 0.225 42.258 42.059 -0.044 0.000 0.989 61 L HN 0.679 nan 8.230 nan 0.000 0.467 62 D N -0.631 119.785 120.400 0.025 0.000 2.859 62 D HA 0.613 5.251 4.640 -0.002 0.000 0.223 62 D C -1.436 174.903 176.300 0.066 0.000 1.218 62 D CA -0.215 53.805 54.000 0.034 0.000 0.850 62 D CB 2.272 43.069 40.800 -0.004 0.000 1.656 62 D HN 0.074 nan 8.370 nan 0.000 0.484 63 A N 2.461 125.321 122.820 0.066 0.000 2.414 63 A HA 0.582 4.901 4.320 -0.002 0.000 0.286 63 A C -1.414 176.110 177.584 -0.098 0.000 1.073 63 A CA -0.623 51.445 52.037 0.052 0.000 0.727 63 A CB 1.237 20.377 19.000 0.234 0.000 1.215 63 A HN 0.349 nan 8.150 nan 0.000 0.430 64 V N 3.931 123.760 119.914 -0.142 0.000 2.370 64 V HA 0.414 4.533 4.120 -0.002 0.000 0.279 64 V C -0.196 175.624 176.094 -0.457 0.000 1.029 64 V CA -0.135 61.973 62.300 -0.321 0.000 0.870 64 V CB 1.057 32.681 31.823 -0.331 0.000 0.984 64 V HN 0.716 nan 8.190 nan 0.000 0.451 65 I N 5.533 125.800 120.570 -0.505 0.000 2.339 65 I HA 0.416 4.585 4.170 -0.002 0.000 0.290 65 I C -1.048 174.806 176.117 -0.437 0.000 0.994 65 I CA -0.496 60.565 61.300 -0.397 0.000 1.191 65 I CB 1.137 38.932 38.000 -0.341 0.000 1.343 65 I HN 0.492 nan 8.210 nan 0.000 0.458 66 Y N 6.543 126.816 120.300 -0.044 0.000 2.331 66 Y HA 0.548 5.097 4.550 -0.002 0.000 0.338 66 Y C -0.152 175.745 175.900 -0.004 0.000 0.976 66 Y CA -0.639 57.449 58.100 -0.019 0.000 1.137 66 Y CB 1.014 39.470 38.460 -0.008 0.000 1.172 66 Y HN 0.333 nan 8.280 nan 0.000 0.478 67 L N 3.804 125.106 121.223 0.133 0.000 2.317 67 L HA 0.488 4.827 4.340 -0.002 0.000 0.281 67 L C 1.577 178.509 176.870 0.104 0.000 1.024 67 L CA -0.738 54.163 54.840 0.102 0.000 0.810 67 L CB 1.875 43.982 42.059 0.080 0.000 1.240 67 L HN 0.695 nan 8.230 nan 0.000 0.427 68 R N 0.749 121.307 120.500 0.097 0.000 2.092 68 R HA -0.087 4.252 4.340 -0.002 0.000 0.231 68 R C 0.196 176.530 176.300 0.057 0.000 1.119 68 R CA 1.296 57.444 56.100 0.080 0.000 0.970 68 R CB 0.291 30.642 30.300 0.084 0.000 0.864 68 R HN 0.728 nan 8.270 nan 0.000 0.440 72 D N 0.331 120.783 120.400 0.086 0.000 2.328 72 D HA 0.145 4.784 4.640 -0.002 0.000 0.226 72 D C 1.432 177.799 176.300 0.111 0.000 1.066 72 D CA -0.344 53.706 54.000 0.083 0.000 0.861 72 D CB 0.183 41.023 40.800 0.067 0.000 0.912 72 D HN 0.316 nan 8.370 nan 0.000 0.521 73 Y N 2.253 122.548 120.300 -0.008 0.000 2.053 73 Y HA -0.297 4.252 4.550 -0.001 0.000 0.277 73 Y C 2.302 178.196 175.900 -0.009 0.000 1.159 73 Y CA 1.863 59.950 58.100 -0.021 0.000 1.125 73 Y CB -0.452 37.993 38.460 -0.025 0.000 0.969 73 Y HN 0.028 nan 8.280 nan 0.000 0.492 74 A N -0.175 122.640 122.820 -0.009 0.000 1.930 74 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 74 A C 1.538 179.083 177.584 -0.065 0.000 1.175 74 A CA 0.843 52.828 52.037 -0.086 0.000 0.627 74 A CB -0.722 18.281 19.000 0.004 0.000 0.815 74 A HN 0.579 nan 8.150 nan 0.000 0.443 78 G N 1.467 110.276 108.800 0.015 0.000 2.440 78 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.218 78 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.218 78 G C 1.430 176.371 174.900 0.068 0.000 1.154 78 G CA 1.678 46.800 45.100 0.036 0.000 0.767 78 G HN 0.164 nan 8.290 nan 0.000 0.552 79 V N 0.097 120.059 119.914 0.079 0.000 2.323 79 V HA -0.087 4.032 4.120 -0.002 0.000 0.244 79 V C 2.304 178.489 176.094 0.151 0.000 1.041 79 V CA 1.496 63.847 62.300 0.086 0.000 1.025 79 V CB -0.666 31.186 31.823 0.048 0.000 0.656 79 V HN 0.655 nan 8.190 nan 0.000 0.451 80 W N 1.719 123.023 121.300 0.007 0.000 2.335 80 W HA -0.225 4.434 4.660 -0.001 0.000 0.311 80 W C 1.981 178.587 176.519 0.144 0.000 1.213 80 W CA 2.292 59.681 57.345 0.072 0.000 1.274 80 W CB -0.389 29.074 29.460 0.005 0.000 1.148 80 W HN 0.352 nan 8.180 nan 0.000 0.498 81 D N 0.553 121.084 120.400 0.218 0.000 2.144 81 D HA -0.137 4.502 4.640 -0.002 0.000 0.199 81 D C 2.335 178.635 176.300 -0.000 0.000 0.984 81 D CA 2.154 56.213 54.000 0.097 0.000 0.834 81 D CB -0.833 40.037 40.800 0.117 0.000 0.955 81 D HN 0.182 nan 8.370 nan 0.000 0.465 82 A N -0.685 122.157 122.820 0.036 0.000 2.119 82 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 82 A C 1.966 179.563 177.584 0.022 0.000 1.153 82 A CA 0.828 52.879 52.037 0.023 0.000 0.692 82 A CB -0.749 18.278 19.000 0.044 0.000 0.799 82 A HN 0.412 nan 8.150 nan 0.000 0.458 83 W N 0.960 122.134 121.300 -0.210 0.000 2.574 83 W HA 0.169 4.828 4.660 -0.002 0.000 0.282 83 W C 0.745 177.065 176.519 -0.331 0.000 1.197 83 W CA 1.014 58.208 57.345 -0.252 0.000 1.376 83 W CB -0.265 29.034 29.460 -0.269 0.000 1.091 83 W HN 0.125 nan 8.180 nan 0.000 0.569 84 V N 1.922 121.539 119.914 -0.495 0.000 3.032 84 V HA 0.397 4.516 4.120 -0.002 0.000 0.307 84 V C 0.314 176.096 176.094 -0.520 0.000 1.097 84 V CA -0.598 61.285 62.300 -0.696 0.000 1.191 84 V CB -0.336 31.168 31.823 -0.532 0.000 0.964 84 V HN 0.287 nan 8.190 nan 0.000 0.494 85 A N 3.818 126.342 122.820 -0.492 0.000 2.302 85 A HA 0.724 5.043 4.320 -0.002 0.000 0.295 85 A C 0.796 178.248 177.584 -0.220 0.000 1.235 85 A CA -0.035 51.802 52.037 -0.335 0.000 0.876 85 A CB -0.286 18.524 19.000 -0.316 0.000 1.133 85 A HN 2.190 nan 8.150 nan 0.000 0.533 86 A N 2.277 124.995 122.820 -0.170 0.000 2.580 86 A HA 0.424 4.743 4.320 -0.002 0.000 0.244 86 A C 1.706 179.230 177.584 -0.100 0.000 1.045 86 A CA 0.978 52.946 52.037 -0.115 0.000 0.761 86 A CB -0.688 18.257 19.000 -0.091 0.000 0.962 86 A HN 2.718 nan 8.150 nan 0.000 0.512 87 G N 2.284 111.038 108.800 -0.077 0.000 2.184 87 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.264 87 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.264 87 G C 0.571 175.424 174.900 -0.079 0.000 0.975 87 G CA 0.793 45.853 45.100 -0.066 0.000 0.642 87 G HN 0.965 nan 8.290 nan 0.000 0.536 88 R N 0.898 121.337 120.500 -0.103 0.000 2.734 88 R HA 0.278 4.617 4.340 -0.002 0.000 0.395 88 R C 0.338 176.570 176.300 -0.114 0.000 1.096 88 R CA 0.397 56.424 56.100 -0.122 0.000 1.071 88 R CB 0.523 30.722 30.300 -0.168 0.000 1.348 88 R HN 0.439 nan 8.270 nan 0.000 0.600 89 T N -0.498 114.017 114.554 -0.064 0.000 2.869 89 T HA 0.412 4.761 4.350 -0.002 0.000 0.295 89 T C -1.469 173.258 174.700 0.044 0.000 0.987 89 T CA -1.313 60.780 62.100 -0.012 0.000 1.109 89 T CB 1.433 70.325 68.868 0.040 0.000 0.932 89 T HN 0.005 nan 8.240 nan 0.000 0.518 90 P HA 0.480 nan 4.420 nan 0.000 0.282 90 P C -0.408 176.966 177.300 0.124 0.000 1.287 90 P CA -0.773 62.394 63.100 0.112 0.000 0.792 90 P CB 0.395 32.196 31.700 0.168 0.000 1.163 91 A N 0.720 123.587 122.820 0.077 0.000 2.445 91 A HA 0.377 4.696 4.320 -0.002 0.000 0.242 91 A C 0.408 178.025 177.584 0.054 0.000 1.075 91 A CA 0.104 52.172 52.037 0.053 0.000 0.777 91 A CB -0.251 18.764 19.000 0.026 0.000 1.013 91 A HN 0.602 nan 8.150 nan 0.000 0.493 92 R N 0.261 120.767 120.500 0.010 0.000 2.668 92 R HA 0.626 4.965 4.340 -0.002 0.000 0.272 92 R C -1.419 174.823 176.300 -0.097 0.000 1.019 92 R CA -0.206 55.856 56.100 -0.064 0.000 0.894 92 R CB 2.113 32.352 30.300 -0.103 0.000 1.228 92 R HN 1.112 nan 8.270 nan 0.000 0.460 93 A N 2.013 124.739 122.820 -0.157 0.000 2.455 93 A HA 0.585 4.904 4.320 -0.002 0.000 0.300 93 A C -1.641 175.810 177.584 -0.222 0.000 1.040 93 A CA -0.600 51.344 52.037 -0.154 0.000 0.697 93 A CB 1.665 20.585 19.000 -0.133 0.000 1.265 93 A HN 0.739 nan 8.150 nan 0.000 0.407 94 C N 3.270 122.470 119.300 -0.166 0.000 2.381 94 C HA 0.811 5.270 4.460 -0.002 0.000 0.328 94 C C -0.583 174.328 174.990 -0.131 0.000 1.190 94 C CA 0.021 58.946 59.018 -0.155 0.000 1.369 94 C CB -0.210 27.522 27.740 -0.013 0.000 2.029 94 C HN 1.520 nan 8.230 nan 0.000 0.448 95 V N 2.873 122.709 119.914 -0.129 0.000 3.040 95 V HA 0.653 4.771 4.120 -0.002 0.000 0.312 95 V C -0.606 175.500 176.094 0.020 0.000 1.115 95 V CA -0.623 61.644 62.300 -0.055 0.000 0.998 95 V CB 1.819 33.633 31.823 -0.014 0.000 1.042 95 V HN 0.884 nan 8.190 nan 0.000 0.433 96 E N 1.546 121.760 120.200 0.024 0.000 2.130 96 E HA 0.693 5.042 4.350 -0.002 0.000 0.284 96 E C -0.469 176.180 176.600 0.081 0.000 1.018 96 E CA -0.276 56.154 56.400 0.049 0.000 0.817 96 E CB 1.241 30.948 29.700 0.012 0.000 1.078 96 E HN 1.268 nan 8.360 nan 0.000 0.396 97 A N 5.154 128.042 122.820 0.113 0.000 2.488 97 A HA 0.425 4.744 4.320 -0.002 0.000 0.295 97 A C -0.712 176.907 177.584 0.057 0.000 1.045 97 A CA -0.771 51.313 52.037 0.077 0.000 0.703 97 A CB 1.166 20.215 19.000 0.081 0.000 1.271 97 A HN 0.714 nan 8.150 nan 0.000 0.400 98 R N 0.899 121.415 120.500 0.027 0.000 2.643 98 R HA 0.473 4.812 4.340 -0.002 0.000 0.270 98 R C -0.369 175.942 176.300 0.020 0.000 1.061 98 R CA 0.119 56.234 56.100 0.026 0.000 1.107 98 R CB 0.347 30.651 30.300 0.006 0.000 0.999 98 R HN 0.662 nan 8.270 nan 0.000 0.460 99 L N 0.544 121.803 121.223 0.060 0.000 2.421 99 L HA 0.407 4.746 4.340 -0.002 0.000 0.267 99 L C 1.382 178.284 176.870 0.052 0.000 1.036 99 L CA -0.647 54.259 54.840 0.110 0.000 0.829 99 L CB 0.824 43.056 42.059 0.289 0.000 1.437 99 L HN 0.681 nan 8.230 nan 0.000 0.488 100 A N -0.368 122.514 122.820 0.102 0.000 2.067 100 A HA 0.035 4.353 4.320 -0.002 0.000 0.219 100 A C 1.015 178.372 177.584 -0.378 0.000 1.158 100 A CA 1.066 53.056 52.037 -0.078 0.000 0.661 100 A CB -0.218 18.814 19.000 0.053 0.000 0.801 100 A HN 0.614 nan 8.150 nan 0.000 0.452 101 R N -1.472 118.595 120.500 -0.722 0.000 2.740 101 R HA 0.350 4.689 4.340 -0.002 0.000 0.282 101 R C -2.313 173.717 176.300 -0.449 0.000 0.969 101 R CA -1.970 53.640 56.100 -0.817 0.000 0.918 101 R CB 1.212 30.597 30.300 -1.525 0.000 1.175 101 R HN -0.048 nan 8.270 nan 0.000 0.464 102 P HA -0.107 nan 4.420 nan 0.000 0.218 102 P C 0.105 177.362 177.300 -0.072 0.000 1.149 102 P CA 1.134 64.156 63.100 -0.129 0.000 0.817 102 P CB 0.388 32.026 31.700 -0.103 0.000 0.785 103 E N -2.094 118.035 120.200 -0.118 0.000 2.418 103 E HA -0.094 4.255 4.350 -0.002 0.000 0.197 103 E C 0.064 176.784 176.600 0.200 0.000 1.026 103 E CA 0.357 56.767 56.400 0.017 0.000 0.862 103 E CB -0.564 29.145 29.700 0.015 0.000 0.799 103 E HN 0.291 nan 8.360 nan 0.000 0.518 104 W N 1.666 122.969 121.300 0.005 0.000 2.388 104 W HA 0.237 4.896 4.660 -0.002 0.000 0.308 104 W C 0.955 177.481 176.519 0.011 0.000 1.263 104 W CA -0.839 56.510 57.345 0.007 0.000 1.286 104 W CB 0.178 29.639 29.460 0.002 0.000 1.294 104 W HN 0.057 nan 8.180 nan 0.000 0.493 105 R N 1.713 122.343 120.500 0.217 0.000 2.265 105 R HA 0.207 4.545 4.340 -0.002 0.000 0.194 105 R C -0.096 176.266 176.300 0.104 0.000 0.931 105 R CA 0.104 56.283 56.100 0.132 0.000 1.032 105 R CB 0.898 31.254 30.300 0.094 0.000 0.980 105 R HN 0.192 nan 8.270 nan 0.000 0.497 106 V N 0.781 120.745 119.914 0.083 0.000 2.932 106 V HA 0.357 4.476 4.120 -0.002 0.000 0.307 106 V C -1.909 174.194 176.094 0.016 0.000 1.147 106 V CA -0.742 61.587 62.300 0.049 0.000 0.951 106 V CB 2.473 34.303 31.823 0.011 0.000 1.031 106 V HN 0.138 nan 8.190 nan 0.000 0.426 107 E N 5.217 125.455 120.200 0.063 0.000 2.275 107 E HA 0.613 4.962 4.350 -0.002 0.000 0.270 107 E C -1.772 174.888 176.600 0.100 0.000 0.882 107 E CA -0.661 55.767 56.400 0.047 0.000 0.758 107 E CB 2.005 31.752 29.700 0.079 0.000 1.195 107 E HN 0.732 nan 8.360 nan 0.000 0.419 108 I N 3.949 124.534 120.570 0.024 0.000 2.433 108 I HA 0.364 4.533 4.170 -0.002 0.000 0.292 108 I C -0.411 175.729 176.117 0.037 0.000 1.001 108 I CA -0.827 60.478 61.300 0.009 0.000 1.119 108 I CB 1.875 39.868 38.000 -0.011 0.000 1.289 108 I HN 0.314 nan 8.210 nan 0.000 0.438 109 K N 7.358 127.788 120.400 0.050 0.000 2.394 109 K HA 0.559 4.877 4.320 -0.002 0.000 0.260 109 K C -1.345 175.287 176.600 0.054 0.000 0.967 109 K CA -0.540 55.792 56.287 0.075 0.000 0.855 109 K CB 1.262 33.859 32.500 0.162 0.000 1.101 109 K HN 0.485 nan 8.250 nan 0.000 0.433 110 I N 3.443 124.045 120.570 0.053 0.000 2.441 110 I HA 0.264 4.433 4.170 -0.002 0.000 0.295 110 I C -0.199 175.911 176.117 -0.012 0.000 0.994 110 I CA -0.593 60.738 61.300 0.052 0.000 1.144 110 I CB 1.977 40.027 38.000 0.085 0.000 1.314 110 I HN 0.607 nan 8.210 nan 0.000 0.445 111 T N 5.203 119.719 114.554 -0.064 0.000 2.807 111 T HA 0.801 5.150 4.350 -0.002 0.000 0.279 111 T C -0.020 174.582 174.700 -0.163 0.000 0.993 111 T CA -0.469 61.489 62.100 -0.238 0.000 0.970 111 T CB 2.188 70.861 68.868 -0.326 0.000 0.950 111 T HN 0.789 nan 8.240 nan 0.000 0.441 112 A N 2.182 124.884 122.820 -0.197 0.000 2.525 112 A HA 0.975 5.294 4.320 -0.002 0.000 0.291 112 A C -1.340 176.189 177.584 -0.091 0.000 1.268 112 A CA -0.779 51.206 52.037 -0.087 0.000 0.712 112 A CB 1.469 20.456 19.000 -0.021 0.000 1.320 112 A HN 0.744 nan 8.150 nan 0.000 0.456 113 V N -0.031 119.875 119.914 -0.014 0.000 2.971 113 V HA 0.499 4.618 4.120 -0.002 0.000 0.309 113 V C -0.817 175.280 176.094 0.004 0.000 1.130 113 V CA -0.793 61.509 62.300 0.004 0.000 0.964 113 V CB 2.063 33.906 31.823 0.034 0.000 1.029 113 V HN 0.931 nan 8.190 nan 0.000 0.427 114 K N 3.654 124.042 120.400 -0.021 0.000 2.258 114 K HA 0.427 4.746 4.320 -0.002 0.000 0.264 114 K C 0.034 176.572 176.600 -0.105 0.000 1.007 114 K CA -0.285 55.961 56.287 -0.069 0.000 0.941 114 K CB 0.516 32.997 32.500 -0.032 0.000 0.966 114 K HN 0.582 nan 8.250 nan 0.000 0.480 115 R N 1.483 121.846 120.500 -0.228 0.000 2.641 115 R HA 0.043 4.382 4.340 -0.002 0.000 0.269 115 R C -0.006 176.249 176.300 -0.074 0.000 1.074 115 R CA -0.250 55.718 56.100 -0.220 0.000 1.133 115 R CB 0.377 30.509 30.300 -0.279 0.000 1.029 115 R HN 0.580 nan 8.270 nan 0.000 0.488 116 D N 0.000 120.385 120.400 -0.025 0.000 6.856 116 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 116 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 116 D CB 0.000 40.808 40.800 0.014 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683