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 2wcf_1_B DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH K 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.590 174.600 -0.017 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 0 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 1 T N 1.532 116.075 114.554 -0.019 0.000 2.893 1 T HA 0.591 4.941 4.350 -0.001 0.000 0.291 1 T C 1.166 175.847 174.700 -0.032 0.000 1.028 1 T CA 0.151 62.242 62.100 -0.015 0.000 0.995 1 T CB 1.607 70.475 68.868 -0.000 0.000 1.051 1 T HN 0.705 nan 8.240 nan 0.000 0.470 2 K N 1.642 122.024 120.400 -0.030 0.000 2.077 2 K HA -0.161 4.158 4.320 -0.001 0.000 0.213 2 K C 1.990 178.569 176.600 -0.034 0.000 1.051 2 K CA 2.394 58.642 56.287 -0.064 0.000 0.929 2 K CB -1.361 31.145 32.500 0.011 0.000 0.715 2 K HN 0.531 nan 8.250 nan 0.000 0.451 3 L N 1.078 122.338 121.223 0.062 0.000 1.994 3 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 3 L C 2.370 179.290 176.870 0.083 0.000 1.071 3 L CA 2.384 57.295 54.840 0.118 0.000 0.745 3 L CB -0.503 41.601 42.059 0.075 0.000 0.892 3 L HN 0.596 nan 8.230 nan 0.000 0.431 4 E N -0.650 119.568 120.200 0.031 0.000 2.153 4 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 4 E C 2.039 178.640 176.600 0.002 0.000 0.988 4 E CA 1.300 57.711 56.400 0.018 0.000 0.811 4 E CB -0.040 29.662 29.700 0.004 0.000 0.746 4 E HN 0.626 nan 8.360 nan 0.000 0.466 5 E N -0.342 119.829 120.200 -0.048 0.000 2.107 5 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 5 E C 1.835 178.385 176.600 -0.082 0.000 0.982 5 E CA 0.768 57.109 56.400 -0.097 0.000 0.809 5 E CB -0.047 29.537 29.700 -0.194 0.000 0.756 5 E HN 0.468 nan 8.360 nan 0.000 0.459 6 H N 0.580 119.669 119.070 0.032 0.000 2.357 6 H HA -0.064 4.492 4.556 0.001 0.000 0.301 6 H C 2.283 177.646 175.328 0.059 0.000 1.082 6 H CA 0.989 57.064 56.048 0.045 0.000 1.342 6 H CB 0.055 29.841 29.762 0.040 0.000 1.389 6 H HN 0.042 nan 8.280 nan 0.000 0.511 7 L N 0.461 121.785 121.223 0.168 0.000 2.013 7 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 7 L C 2.610 179.526 176.870 0.077 0.000 1.073 7 L CA 1.557 56.471 54.840 0.123 0.000 0.753 7 L CB -0.397 41.706 42.059 0.073 0.000 0.890 7 L HN 0.445 nan 8.230 nan 0.000 0.432 8 E N 0.264 120.491 120.200 0.045 0.000 2.031 8 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 8 E C 2.144 178.776 176.600 0.052 0.000 0.994 8 E CA 1.304 57.716 56.400 0.019 0.000 0.800 8 E CB -0.258 29.450 29.700 0.014 0.000 0.752 8 E HN 0.482 nan 8.360 nan 0.000 0.447 9 G N 1.196 110.044 108.800 0.081 0.000 2.507 9 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.221 9 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.221 9 G C 1.564 176.551 174.900 0.144 0.000 1.119 9 G CA 1.118 46.284 45.100 0.110 0.000 0.751 9 G HN 0.282 nan 8.290 nan 0.000 0.574 10 I N -0.135 120.541 120.570 0.177 0.000 2.339 10 I HA -0.073 4.097 4.170 -0.001 0.000 0.245 10 I C 2.724 179.012 176.117 0.285 0.000 1.096 10 I CA 0.206 61.671 61.300 0.275 0.000 1.408 10 I CB -0.190 38.025 38.000 0.359 0.000 1.092 10 I HN 0.011 nan 8.210 nan 0.000 0.423 11 V N 1.314 121.293 119.914 0.108 0.000 2.324 11 V HA -0.343 3.776 4.120 -0.001 0.000 0.250 11 V C 2.203 178.207 176.094 -0.151 0.000 1.060 11 V CA 2.479 64.663 62.300 -0.192 0.000 1.042 11 V CB -1.043 30.529 31.823 -0.417 0.000 0.650 11 V HN 0.495 nan 8.190 nan 0.000 0.450 12 N N 0.052 118.761 118.700 0.015 0.000 2.061 12 N HA -0.183 4.556 4.740 -0.001 0.000 0.193 12 N C 1.686 177.278 175.510 0.136 0.000 1.030 12 N CA 1.776 54.886 53.050 0.099 0.000 0.856 12 N CB -0.161 38.391 38.487 0.108 0.000 1.023 12 N HN 0.357 nan 8.380 nan 0.000 0.424 13 I N -0.054 120.610 120.570 0.155 0.000 2.142 13 I HA -0.258 3.912 4.170 -0.001 0.000 0.240 13 I C 1.966 178.188 176.117 0.174 0.000 1.078 13 I CA 1.086 62.494 61.300 0.180 0.000 1.343 13 I CB -1.102 37.012 38.000 0.190 0.000 1.046 13 I HN 0.207 nan 8.210 nan 0.000 0.405 14 F N 1.795 121.693 119.950 -0.086 0.000 2.115 14 F HA -0.312 4.214 4.527 -0.001 0.000 0.300 14 F C 2.590 178.396 175.800 0.010 0.000 1.092 14 F CA 2.127 59.980 58.000 -0.246 0.000 1.245 14 F CB -0.572 38.252 39.000 -0.292 0.000 0.995 14 F HN 0.206 nan 8.300 nan 0.000 0.481 15 H N -1.286 117.895 119.070 0.185 0.000 2.502 15 H HA -0.056 4.500 4.556 -0.001 0.000 0.283 15 H C 2.079 177.414 175.328 0.011 0.000 1.015 15 H CA 0.703 56.803 56.048 0.087 0.000 1.298 15 H CB -0.052 29.802 29.762 0.153 0.000 1.411 15 H HN 0.424 nan 8.280 nan 0.000 0.556 16 Q N -0.247 119.647 119.800 0.157 0.000 2.291 16 Q HA -0.180 4.159 4.340 -0.001 0.000 0.206 16 Q C 0.985 176.930 176.000 -0.092 0.000 0.976 16 Q CA 1.328 57.154 55.803 0.038 0.000 0.875 16 Q CB 0.149 28.911 28.738 0.039 0.000 0.927 16 Q HN 0.588 nan 8.270 nan 0.000 0.450 17 Y N -0.356 119.850 120.300 -0.156 0.000 2.222 17 Y HA -0.120 4.429 4.550 -0.001 0.000 0.290 17 Y C 2.785 178.537 175.900 -0.247 0.000 1.123 17 Y CA 1.130 59.093 58.100 -0.229 0.000 1.120 17 Y CB -0.460 37.792 38.460 -0.345 0.000 1.060 17 Y HN 0.108 nan 8.280 nan 0.000 0.508 18 S N -0.824 114.742 115.700 -0.224 0.000 2.444 18 S HA -0.179 4.291 4.470 -0.001 0.000 0.244 18 S C 1.724 176.299 174.600 -0.043 0.000 1.025 18 S CA 1.561 59.632 58.200 -0.215 0.000 0.995 18 S CB -1.030 62.050 63.200 -0.200 0.000 0.781 18 S HN 0.194 nan 8.310 nan 0.000 0.496 19 V N 0.845 120.748 119.914 -0.019 0.000 3.647 19 V HA 0.266 4.386 4.120 -0.001 0.000 0.279 19 V C 2.282 178.369 176.094 -0.011 0.000 1.314 19 V CA 0.208 62.519 62.300 0.018 0.000 1.125 19 V CB -0.371 31.468 31.823 0.027 0.000 0.907 19 V HN 0.466 nan 8.190 nan 0.000 0.434 20 R N -0.305 120.172 120.500 -0.039 0.000 2.189 20 R HA 0.229 4.569 4.340 -0.001 0.000 0.203 20 R C 0.741 177.024 176.300 -0.029 0.000 1.012 20 R CA 0.503 56.570 56.100 -0.054 0.000 1.015 20 R CB 0.479 30.719 30.300 -0.100 0.000 0.938 20 R HN 0.301 nan 8.270 nan 0.000 0.472 21 K N -1.294 119.100 120.400 -0.010 0.000 2.439 21 K HA 0.346 4.665 4.320 -0.001 0.000 0.260 21 K C 0.071 176.692 176.600 0.034 0.000 1.032 21 K CA -0.109 56.182 56.287 0.006 0.000 0.882 21 K CB 2.191 34.693 32.500 0.003 0.000 1.420 21 K HN 0.079 nan 8.250 nan 0.000 0.455 22 G N 0.886 109.712 108.800 0.044 0.000 2.684 22 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.332 22 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.332 22 G C -0.178 174.801 174.900 0.132 0.000 1.306 22 G CA 0.900 46.048 45.100 0.081 0.000 1.002 22 G HN 0.805 nan 8.290 nan 0.000 0.545 23 H N 0.414 119.518 119.070 0.057 0.000 2.482 23 H HA 0.531 5.087 4.556 -0.000 0.000 0.344 23 H C 1.431 176.814 175.328 0.092 0.000 1.151 23 H CA 0.185 56.291 56.048 0.098 0.000 1.300 23 H CB 0.725 30.522 29.762 0.057 0.000 1.494 23 H HN 0.548 nan 8.280 nan 0.000 0.542 24 F N 1.238 120.913 119.950 -0.457 0.000 2.416 24 F HA 0.101 4.628 4.527 -0.001 0.000 0.296 24 F C 0.632 176.404 175.800 -0.047 0.000 1.099 24 F CA 0.239 58.098 58.000 -0.235 0.000 1.427 24 F CB 0.120 38.924 39.000 -0.326 0.000 1.079 24 F HN 0.520 nan 8.300 nan 0.000 0.536 25 D N 0.478 120.359 120.400 -0.865 0.000 2.559 25 D HA 0.203 4.843 4.640 -0.001 0.000 0.234 25 D C 0.146 176.521 176.300 0.126 0.000 1.226 25 D CA 0.230 54.019 54.000 -0.352 0.000 0.830 25 D CB -0.454 39.964 40.800 -0.637 0.000 1.028 25 D HN 0.381 nan 8.370 nan 0.000 0.492 26 T N -2.125 112.528 114.554 0.165 0.000 2.778 26 T HA 0.716 5.066 4.350 -0.001 0.000 0.293 26 T C -0.495 174.248 174.700 0.071 0.000 1.144 26 T CA -1.059 61.154 62.100 0.188 0.000 1.010 26 T CB 1.964 70.889 68.868 0.095 0.000 1.325 26 T HN 0.262 nan 8.240 nan 0.000 0.515 27 L N -1.384 119.874 121.223 0.058 0.000 2.600 27 L HA 0.844 5.183 4.340 -0.001 0.000 0.257 27 L C -0.324 176.564 176.870 0.029 0.000 1.048 27 L CA -1.182 53.662 54.840 0.006 0.000 0.869 27 L CB 1.670 43.686 42.059 -0.072 0.000 1.482 27 L HN 0.995 nan 8.230 nan 0.000 0.408 28 S N 0.030 115.739 115.700 0.017 0.000 2.585 28 S HA 0.247 4.716 4.470 -0.001 0.000 0.273 28 S C 0.685 175.291 174.600 0.010 0.000 1.339 28 S CA -0.225 57.984 58.200 0.015 0.000 1.028 28 S CB 1.404 64.608 63.200 0.008 0.000 0.906 28 S HN 0.821 nan 8.310 nan 0.000 0.528 29 K N 2.077 122.483 120.400 0.011 0.000 2.097 29 K HA -0.025 4.295 4.320 -0.001 0.000 0.206 29 K C 2.304 178.887 176.600 -0.027 0.000 1.049 29 K CA 1.290 57.581 56.287 0.007 0.000 0.933 29 K CB -0.896 31.613 32.500 0.014 0.000 0.717 29 K HN 0.839 nan 8.250 nan 0.000 0.442 30 G N 1.550 110.331 108.800 -0.032 0.000 2.491 30 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 30 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 30 G C 1.172 176.036 174.900 -0.059 0.000 1.180 30 G CA 1.105 46.172 45.100 -0.056 0.000 0.774 30 G HN 0.338 nan 8.290 nan 0.000 0.562 31 E N -0.251 119.933 120.200 -0.027 0.000 2.038 31 E HA -0.136 4.214 4.350 -0.001 0.000 0.195 31 E C 2.391 178.967 176.600 -0.041 0.000 1.000 31 E CA 0.892 57.287 56.400 -0.008 0.000 0.803 31 E CB -0.287 29.420 29.700 0.013 0.000 0.750 31 E HN 0.276 nan 8.360 nan 0.000 0.448 32 L N 1.973 123.169 121.223 -0.046 0.000 2.021 32 L HA -0.295 4.045 4.340 -0.001 0.000 0.215 32 L C 2.227 179.056 176.870 -0.069 0.000 1.074 32 L CA 2.050 56.867 54.840 -0.038 0.000 0.760 32 L CB -0.502 41.583 42.059 0.043 0.000 0.889 32 L HN -0.002 nan 8.230 nan 0.000 0.433 33 K N -1.373 118.942 120.400 -0.141 0.000 2.103 33 K HA -0.248 4.072 4.320 -0.001 0.000 0.207 33 K C 2.101 178.525 176.600 -0.293 0.000 1.048 33 K CA 1.968 58.035 56.287 -0.367 0.000 0.930 33 K CB -0.112 32.074 32.500 -0.523 0.000 0.716 33 K HN 0.566 nan 8.250 nan 0.000 0.444 34 Q N 1.294 120.999 119.800 -0.158 0.000 2.079 34 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 34 Q C 2.115 178.086 176.000 -0.048 0.000 0.974 34 Q CA 1.515 57.277 55.803 -0.069 0.000 0.840 34 Q CB -0.904 27.845 28.738 0.018 0.000 0.898 34 Q HN 0.522 nan 8.270 nan 0.000 0.430 35 L N -0.246 120.873 121.223 -0.174 0.000 2.021 35 L HA -0.232 4.108 4.340 -0.001 0.000 0.215 35 L C 2.639 179.434 176.870 -0.125 0.000 1.074 35 L CA 1.803 56.379 54.840 -0.440 0.000 0.760 35 L CB -0.163 41.506 42.059 -0.649 0.000 0.889 35 L HN 0.530 nan 8.230 nan 0.000 0.433 36 L N -1.526 119.699 121.223 0.003 0.000 2.044 36 L HA -0.193 4.147 4.340 -0.001 0.000 0.205 36 L C 2.478 179.440 176.870 0.153 0.000 1.075 36 L CA 1.645 56.563 54.840 0.131 0.000 0.747 36 L CB -1.094 41.129 42.059 0.274 0.000 0.903 36 L HN 0.219 nan 8.230 nan 0.000 0.435 37 T N -0.252 114.391 114.554 0.149 0.000 2.680 37 T HA -0.318 4.032 4.350 -0.001 0.000 0.268 37 T C 1.872 176.632 174.700 0.101 0.000 1.033 37 T CA 2.196 64.386 62.100 0.150 0.000 1.152 37 T CB -0.167 68.741 68.868 0.067 0.000 0.859 37 T HN 0.292 nan 8.240 nan 0.000 0.452 38 K N 0.245 120.692 120.400 0.078 0.000 2.099 38 K HA 0.002 4.322 4.320 -0.001 0.000 0.203 38 K C 2.157 178.806 176.600 0.081 0.000 1.047 38 K CA 0.695 57.034 56.287 0.087 0.000 0.963 38 K CB 0.235 32.808 32.500 0.121 0.000 0.759 38 K HN 0.061 nan 8.250 nan 0.000 0.451 39 E N 0.690 120.932 120.200 0.070 0.000 2.230 39 E HA -0.020 4.330 4.350 -0.001 0.000 0.192 39 E C 1.514 178.153 176.600 0.064 0.000 0.987 39 E CA 0.599 57.043 56.400 0.073 0.000 0.841 39 E CB 0.305 30.048 29.700 0.072 0.000 0.783 39 E HN 0.364 nan 8.360 nan 0.000 0.481 40 L N 0.590 121.852 121.223 0.064 0.000 2.700 40 L HA 0.292 4.632 4.340 -0.001 0.000 0.234 40 L C 1.961 178.853 176.870 0.035 0.000 1.156 40 L CA -0.022 54.843 54.840 0.041 0.000 0.946 40 L CB -0.304 41.771 42.059 0.026 0.000 1.216 40 L HN -0.028 nan 8.230 nan 0.000 0.493 41 A N 1.797 124.647 122.820 0.049 0.000 1.894 41 A HA -0.297 4.023 4.320 -0.001 0.000 0.220 41 A C 2.023 179.623 177.584 0.027 0.000 1.237 41 A CA 2.530 54.595 52.037 0.047 0.000 0.660 41 A CB -0.586 18.445 19.000 0.051 0.000 0.835 41 A HN 0.610 nan 8.150 nan 0.000 0.461 42 N N -0.965 117.749 118.700 0.023 0.000 2.171 42 N HA -0.107 4.632 4.740 -0.001 0.000 0.184 42 N C 1.683 177.201 175.510 0.013 0.000 1.021 42 N CA 1.743 54.806 53.050 0.022 0.000 0.854 42 N CB -0.862 37.645 38.487 0.034 0.000 0.994 42 N HN 0.484 nan 8.380 nan 0.000 0.426 43 T N 2.559 117.115 114.554 0.004 0.000 2.685 43 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 43 T C 2.146 176.821 174.700 -0.042 0.000 1.034 43 T CA 0.971 63.065 62.100 -0.010 0.000 1.149 43 T CB -0.225 68.627 68.868 -0.027 0.000 0.860 43 T HN 0.210 nan 8.240 nan 0.000 0.449 44 I N 0.656 121.201 120.570 -0.040 0.000 2.133 44 I HA -0.159 4.011 4.170 -0.001 0.000 0.238 44 I C 2.641 178.720 176.117 -0.064 0.000 1.074 44 I CA 1.069 62.327 61.300 -0.070 0.000 1.342 44 I CB -0.448 37.517 38.000 -0.058 0.000 1.053 44 I HN 0.065 nan 8.210 nan 0.000 0.404 45 K N 0.861 121.243 120.400 -0.030 0.000 2.589 45 K HA -0.103 4.216 4.320 -0.001 0.000 0.195 45 K C 0.862 177.439 176.600 -0.038 0.000 1.040 45 K CA 0.957 57.228 56.287 -0.027 0.000 0.950 45 K CB -0.951 31.547 32.500 -0.002 0.000 0.781 45 K HN 0.384 nan 8.250 nan 0.000 0.486 46 N N -0.157 118.512 118.700 -0.052 0.000 2.204 46 N HA 0.303 5.043 4.740 -0.001 0.000 0.219 46 N C -0.766 174.661 175.510 -0.139 0.000 1.151 46 N CA -0.047 52.960 53.050 -0.072 0.000 0.867 46 N CB 0.415 38.895 38.487 -0.010 0.000 1.043 46 N HN 0.285 nan 8.380 nan 0.000 0.516 47 I N 0.953 121.436 120.570 -0.146 0.000 2.328 47 I HA 0.191 4.361 4.170 -0.001 0.000 0.287 47 I C 1.449 177.465 176.117 -0.169 0.000 1.012 47 I CA -0.306 60.877 61.300 -0.195 0.000 1.195 47 I CB 1.519 39.404 38.000 -0.190 0.000 1.350 47 I HN -0.022 nan 8.210 nan 0.000 0.464 48 K N 3.781 124.072 120.400 -0.182 0.000 2.097 48 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 48 K C 0.939 177.473 176.600 -0.110 0.000 1.050 48 K CA 1.259 57.470 56.287 -0.127 0.000 0.938 48 K CB -0.219 32.218 32.500 -0.106 0.000 0.718 48 K HN 0.630 nan 8.250 nan 0.000 0.442 49 D N 0.886 121.208 120.400 -0.129 0.000 2.435 49 D HA 0.098 4.737 4.640 -0.001 0.000 0.230 49 D C 0.217 176.449 176.300 -0.114 0.000 1.215 49 D CA -0.209 53.726 54.000 -0.108 0.000 0.947 49 D CB 0.813 41.547 40.800 -0.111 0.000 1.048 49 D HN -0.011 nan 8.370 nan 0.000 0.512 50 K N 2.015 122.357 120.400 -0.097 0.000 2.585 50 K HA -0.014 4.305 4.320 -0.001 0.000 0.194 50 K C 1.059 177.595 176.600 -0.107 0.000 1.037 50 K CA 0.144 56.370 56.287 -0.101 0.000 0.964 50 K CB -0.031 32.425 32.500 -0.075 0.000 0.787 50 K HN 0.419 nan 8.250 nan 0.000 0.488 51 A N -0.316 122.444 122.820 -0.099 0.000 2.267 51 A HA 0.069 4.389 4.320 -0.001 0.000 0.213 51 A C 2.028 179.544 177.584 -0.113 0.000 1.192 51 A CA 0.043 52.026 52.037 -0.091 0.000 0.851 51 A CB 0.188 19.149 19.000 -0.066 0.000 0.881 51 A HN 0.027 nan 8.150 nan 0.000 0.494 52 V N -0.656 119.173 119.914 -0.141 0.000 2.302 52 V HA -0.185 3.935 4.120 -0.001 0.000 0.243 52 V C 2.504 178.482 176.094 -0.194 0.000 1.036 52 V CA 1.932 64.143 62.300 -0.148 0.000 1.020 52 V CB -0.559 31.169 31.823 -0.160 0.000 0.657 52 V HN 0.476 nan 8.190 nan 0.000 0.453 53 I N -0.207 120.200 120.570 -0.273 0.000 2.163 53 I HA -0.208 3.961 4.170 -0.001 0.000 0.240 53 I C 2.485 178.344 176.117 -0.430 0.000 1.081 53 I CA 1.642 62.658 61.300 -0.472 0.000 1.353 53 I CB -0.974 36.634 38.000 -0.653 0.000 1.054 53 I HN 0.554 nan 8.210 nan 0.000 0.407 54 D N 0.001 120.243 120.400 -0.264 0.000 2.154 54 D HA -0.299 4.341 4.640 -0.001 0.000 0.190 54 D C 2.213 178.486 176.300 -0.045 0.000 1.003 54 D CA 2.188 56.114 54.000 -0.124 0.000 0.849 54 D CB -0.330 40.428 40.800 -0.070 0.000 0.942 54 D HN 0.695 nan 8.370 nan 0.000 0.446 55 E N -0.025 120.140 120.200 -0.059 0.000 2.085 55 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 55 E C 2.455 179.064 176.600 0.016 0.000 0.994 55 E CA 1.044 57.433 56.400 -0.019 0.000 0.801 55 E CB -0.333 29.345 29.700 -0.037 0.000 0.743 55 E HN 0.306 nan 8.360 nan 0.000 0.453 56 I N 0.015 120.579 120.570 -0.010 0.000 2.226 56 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 56 I C 1.866 178.126 176.117 0.240 0.000 1.100 56 I CA 0.798 62.135 61.300 0.062 0.000 1.374 56 I CB -0.186 37.815 38.000 0.001 0.000 1.057 56 I HN 0.186 nan 8.210 nan 0.000 0.413 57 F N 0.999 120.939 119.950 -0.017 0.000 2.146 57 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 57 F C 3.003 178.799 175.800 -0.007 0.000 1.096 57 F CA 1.467 59.461 58.000 -0.011 0.000 1.275 57 F CB -1.606 37.388 39.000 -0.011 0.000 1.008 57 F HN 0.196 nan 8.300 nan 0.000 0.480 58 Q N 0.534 120.442 119.800 0.181 0.000 2.077 58 Q HA -0.171 4.169 4.340 -0.001 0.000 0.206 58 Q C 2.611 178.654 176.000 0.071 0.000 0.989 58 Q CA 2.021 57.879 55.803 0.093 0.000 0.853 58 Q CB -1.966 26.806 28.738 0.057 0.000 0.907 58 Q HN 0.465 nan 8.270 nan 0.000 0.418 59 G N 0.395 109.241 108.800 0.076 0.000 2.421 59 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.216 59 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.216 59 G C 1.732 176.661 174.900 0.050 0.000 1.171 59 G CA 1.081 46.212 45.100 0.053 0.000 0.775 59 G HN 0.535 nan 8.290 nan 0.000 0.543 60 L N 0.475 121.739 121.223 0.069 0.000 2.046 60 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 60 L C 2.532 179.404 176.870 0.004 0.000 1.077 60 L CA 1.214 56.073 54.840 0.033 0.000 0.747 60 L CB -0.439 41.631 42.059 0.018 0.000 0.896 60 L HN 0.094 nan 8.230 nan 0.000 0.432 61 D N 0.468 120.872 120.400 0.008 0.000 2.117 61 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 61 D C 2.256 178.559 176.300 0.005 0.000 0.987 61 D CA 1.510 55.508 54.000 -0.004 0.000 0.829 61 D CB -0.107 40.695 40.800 0.003 0.000 0.961 61 D HN 0.286 nan 8.370 nan 0.000 0.460 62 A N 0.291 123.120 122.820 0.016 0.000 2.019 62 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 62 A C 0.915 178.505 177.584 0.010 0.000 1.164 62 A CA 1.125 53.170 52.037 0.013 0.000 0.644 62 A CB -0.435 18.575 19.000 0.017 0.000 0.805 62 A HN 0.337 nan 8.150 nan 0.000 0.449 63 N N -0.720 117.986 118.700 0.010 0.000 2.622 63 N HA 0.101 4.840 4.740 -0.001 0.000 0.304 63 N C 0.760 176.273 175.510 0.005 0.000 1.844 63 N CA 0.262 53.317 53.050 0.008 0.000 0.886 63 N CB 0.494 38.988 38.487 0.011 0.000 1.366 63 N HN 0.604 nan 8.380 nan 0.000 0.491 64 Q N -0.133 119.666 119.800 -0.002 0.000 2.344 64 Q HA -0.249 4.091 4.340 -0.001 0.000 0.212 64 Q C 0.043 176.041 176.000 -0.003 0.000 0.991 64 Q CA 1.631 57.429 55.803 -0.009 0.000 0.897 64 Q CB -0.111 28.617 28.738 -0.017 0.000 0.915 64 Q HN 0.280 nan 8.270 nan 0.000 0.438 65 D N 0.662 121.063 120.400 0.002 0.000 2.333 65 D HA 0.044 4.683 4.640 -0.001 0.000 0.208 65 D C 0.004 176.309 176.300 0.009 0.000 0.984 65 D CA 0.266 54.269 54.000 0.006 0.000 0.873 65 D CB 0.106 40.909 40.800 0.006 0.000 0.935 65 D HN 0.418 nan 8.370 nan 0.000 0.521 66 E N 1.023 121.229 120.200 0.010 0.000 2.366 66 E HA 0.043 4.393 4.350 -0.001 0.000 0.266 66 E C -0.178 176.433 176.600 0.019 0.000 1.051 66 E CA -0.287 56.121 56.400 0.013 0.000 0.884 66 E CB 0.642 30.350 29.700 0.013 0.000 1.006 66 E HN -0.088 nan 8.360 nan 0.000 0.417 67 Q N 2.049 121.859 119.800 0.017 0.000 2.278 67 Q HA 0.316 4.656 4.340 -0.001 0.000 0.257 67 Q C -0.606 175.418 176.000 0.040 0.000 0.928 67 Q CA -0.541 55.277 55.803 0.024 0.000 0.932 67 Q CB 1.556 30.294 28.738 -0.000 0.000 1.221 67 Q HN 0.419 nan 8.270 nan 0.000 0.434 68 V N -0.502 119.458 119.914 0.077 0.000 2.823 68 V HA 0.683 4.803 4.120 -0.001 0.000 0.312 68 V C -0.382 175.833 176.094 0.201 0.000 1.072 68 V CA -1.064 61.301 62.300 0.109 0.000 0.937 68 V CB 2.082 33.972 31.823 0.112 0.000 1.013 68 V HN 0.721 nan 8.190 nan 0.000 0.430 69 D N 2.201 122.710 120.400 0.183 0.000 2.539 69 D HA 0.262 4.902 4.640 -0.001 0.000 0.280 69 D C 0.908 177.292 176.300 0.140 0.000 1.208 69 D CA -0.721 53.425 54.000 0.244 0.000 1.088 69 D CB 0.355 41.228 40.800 0.123 0.000 1.149 69 D HN 0.429 nan 8.370 nan 0.000 0.596 70 F N 0.210 119.911 119.950 -0.415 0.000 2.154 70 F HA -0.217 4.310 4.527 0.001 0.000 0.301 70 F C 2.216 177.902 175.800 -0.190 0.000 1.087 70 F CA 1.735 59.262 58.000 -0.788 0.000 1.274 70 F CB -0.092 38.448 39.000 -0.766 0.000 1.009 70 F HN 0.141 nan 8.300 nan 0.000 0.485 71 Q N 0.139 119.913 119.800 -0.042 0.000 2.050 71 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 71 Q C 2.147 178.071 176.000 -0.127 0.000 0.980 71 Q CA 1.895 57.653 55.803 -0.075 0.000 0.840 71 Q CB -0.733 28.012 28.738 0.012 0.000 0.898 71 Q HN 0.554 nan 8.270 nan 0.000 0.424 72 E N 0.650 120.828 120.200 -0.036 0.000 2.023 72 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 72 E C 1.752 178.338 176.600 -0.023 0.000 1.003 72 E CA 1.194 57.592 56.400 -0.003 0.000 0.809 72 E CB -0.448 29.291 29.700 0.066 0.000 0.755 72 E HN 0.223 nan 8.360 nan 0.000 0.449 73 F N 0.846 120.714 119.950 -0.137 0.000 2.045 73 F HA -0.295 4.232 4.527 -0.001 0.000 0.297 73 F C 2.080 177.717 175.800 -0.271 0.000 1.114 73 F CA 1.902 59.810 58.000 -0.152 0.000 1.207 73 F CB -0.845 38.089 39.000 -0.109 0.000 0.964 73 F HN 0.235 nan 8.300 nan 0.000 0.486 74 I N 0.772 120.874 120.570 -0.779 0.000 2.361 74 I HA -0.189 3.980 4.170 -0.001 0.000 0.251 74 I C 2.661 178.453 176.117 -0.542 0.000 1.133 74 I CA 1.830 62.544 61.300 -0.976 0.000 1.413 74 I CB -1.191 36.303 38.000 -0.843 0.000 1.073 74 I HN 0.475 nan 8.210 nan 0.000 0.424 75 S N -0.811 114.684 115.700 -0.341 0.000 2.496 75 S HA 0.017 4.487 4.470 -0.001 0.000 0.224 75 S C 1.987 176.479 174.600 -0.180 0.000 0.996 75 S CA 0.296 58.371 58.200 -0.208 0.000 0.927 75 S CB -0.520 62.602 63.200 -0.131 0.000 0.774 75 S HN 0.443 nan 8.310 nan 0.000 0.524 76 L N 0.975 122.080 121.223 -0.197 0.000 2.044 76 L HA -0.018 4.322 4.340 -0.001 0.000 0.205 76 L C 2.650 179.410 176.870 -0.183 0.000 1.075 76 L CA 1.002 55.757 54.840 -0.141 0.000 0.747 76 L CB -0.726 41.295 42.059 -0.064 0.000 0.903 76 L HN 0.240 nan 8.230 nan 0.000 0.435 77 V N 0.541 120.269 119.914 -0.310 0.000 2.250 77 V HA -0.397 3.722 4.120 -0.001 0.000 0.250 77 V C 2.801 178.770 176.094 -0.208 0.000 1.060 77 V CA 2.104 64.217 62.300 -0.311 0.000 1.030 77 V CB -1.020 30.477 31.823 -0.543 0.000 0.643 77 V HN 0.543 nan 8.190 nan 0.000 0.445 78 A N -0.544 122.156 122.820 -0.200 0.000 1.940 78 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 78 A C 2.154 179.677 177.584 -0.103 0.000 1.176 78 A CA 2.217 54.188 52.037 -0.110 0.000 0.631 78 A CB -0.545 18.400 19.000 -0.092 0.000 0.814 78 A HN 0.549 nan 8.150 nan 0.000 0.446 79 I N -0.540 119.956 120.570 -0.123 0.000 2.110 79 I HA -0.252 3.918 4.170 -0.001 0.000 0.236 79 I C 3.031 179.054 176.117 -0.158 0.000 1.068 79 I CA 1.012 62.239 61.300 -0.123 0.000 1.333 79 I CB -0.569 37.365 38.000 -0.109 0.000 1.054 79 I HN 0.349 nan 8.210 nan 0.000 0.402 80 A N 1.183 123.908 122.820 -0.158 0.000 1.909 80 A HA -0.278 4.042 4.320 -0.001 0.000 0.221 80 A C 2.316 179.782 177.584 -0.197 0.000 1.223 80 A CA 2.090 54.024 52.037 -0.171 0.000 0.658 80 A CB -1.309 17.606 19.000 -0.142 0.000 0.831 80 A HN 0.429 nan 8.150 nan 0.000 0.462 81 L N -0.939 120.179 121.223 -0.175 0.000 1.990 81 L HA -0.280 4.059 4.340 -0.001 0.000 0.213 81 L C 2.729 179.260 176.870 -0.566 0.000 1.072 81 L CA 2.248 56.957 54.840 -0.218 0.000 0.755 81 L CB -0.529 41.523 42.059 -0.013 0.000 0.889 81 L HN 0.489 nan 8.230 nan 0.000 0.432 82 K N 0.026 120.118 120.400 -0.513 0.000 2.032 82 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 82 K C 2.097 178.414 176.600 -0.472 0.000 1.048 82 K CA 1.590 57.525 56.287 -0.588 0.000 0.927 82 K CB -0.132 32.230 32.500 -0.230 0.000 0.712 82 K HN 0.322 nan 8.250 nan 0.000 0.441 83 A N 0.732 123.336 122.820 -0.359 0.000 1.972 83 A HA -0.055 4.265 4.320 -0.001 0.000 0.219 83 A C 1.975 179.276 177.584 -0.472 0.000 1.169 83 A CA 1.709 53.529 52.037 -0.361 0.000 0.635 83 A CB -0.416 18.426 19.000 -0.263 0.000 0.810 83 A HN 0.420 nan 8.150 nan 0.000 0.446 84 A N -1.239 121.346 122.820 -0.392 0.000 2.327 84 A HA 0.320 4.640 4.320 -0.001 0.000 0.228 84 A C 0.508 177.964 177.584 -0.213 0.000 1.275 84 A CA 0.293 52.147 52.037 -0.306 0.000 0.875 84 A CB -1.180 17.728 19.000 -0.152 0.000 0.925 84 A HN 0.712 nan 8.150 nan 0.000 0.493 85 H N -2.785 116.139 119.070 -0.244 0.000 2.518 85 H HA -0.294 4.261 4.556 -0.001 0.000 0.320 85 H C -0.304 175.071 175.328 0.078 0.000 1.041 85 H CA 0.972 56.927 56.048 -0.155 0.000 1.129 85 H CB -1.931 27.872 29.762 0.067 0.000 1.453 85 H HN 0.746 nan 8.280 nan 0.000 0.399 86 Y N -4.350 116.065 120.300 0.192 0.000 4.644 86 Y HA -0.245 4.304 4.550 -0.001 0.000 0.241 86 Y C 0.270 176.241 175.900 0.119 0.000 1.077 86 Y CA 0.679 58.850 58.100 0.118 0.000 2.080 86 Y CB -2.600 35.902 38.460 0.070 0.000 1.613 86 Y HN 0.521 nan 8.280 nan 0.000 0.686 87 H N 0.427 119.562 119.070 0.109 0.000 2.782 87 H HA 0.543 5.098 4.556 -0.000 0.000 0.285 87 H C 1.021 176.396 175.328 0.077 0.000 1.093 87 H CA 0.242 56.358 56.048 0.112 0.000 1.410 87 H CB 0.939 30.748 29.762 0.078 0.000 1.439 87 H HN 0.252 nan 8.280 nan 0.000 0.469 88 T N -0.011 114.638 114.554 0.158 0.000 3.380 88 T HA 0.259 4.608 4.350 -0.001 0.000 0.289 88 T C -0.303 174.316 174.700 -0.135 0.000 1.012 88 T CA -0.631 61.478 62.100 0.015 0.000 0.944 88 T CB -0.467 68.379 68.868 -0.038 0.000 1.172 88 T HN 0.465 nan 8.240 nan 0.000 0.502 89 H N 0.314 119.418 119.070 0.057 0.000 2.768 89 H HA 0.701 5.256 4.556 -0.001 0.000 0.371 89 H C 0.674 176.037 175.328 0.059 0.000 1.151 89 H CA -0.555 55.522 56.048 0.048 0.000 1.165 89 H CB 1.390 31.172 29.762 0.034 0.000 1.722 89 H HN 0.390 nan 8.280 nan 0.000 0.543 90 K N 0.000 120.495 120.400 0.159 0.000 2.780 90 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 90 K CA 0.000 56.351 56.287 0.107 0.000 0.838 90 K CB 0.000 32.548 32.500 0.080 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543