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 2wce_1_B DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISXVAI 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 0.000 174.591 174.600 -0.015 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 0 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 1 T N -0.892 113.656 114.554 -0.010 0.000 2.766 1 T HA 0.354 4.704 4.350 0.000 0.000 0.295 1 T C 1.413 176.094 174.700 -0.033 0.000 1.024 1 T CA 0.146 62.239 62.100 -0.012 0.000 1.018 1 T CB 0.827 69.697 68.868 0.003 0.000 1.002 1 T HN 0.499 nan 8.240 nan 0.000 0.532 2 K N 0.094 120.473 120.400 -0.035 0.000 2.032 2 K HA -0.110 4.210 4.320 0.000 0.000 0.209 2 K C 2.283 178.846 176.600 -0.061 0.000 1.048 2 K CA 1.507 57.743 56.287 -0.085 0.000 0.927 2 K CB -1.314 31.174 32.500 -0.020 0.000 0.712 2 K HN 0.648 nan 8.250 nan 0.000 0.441 3 L N 1.397 122.649 121.223 0.049 0.000 2.012 3 L HA -0.113 4.227 4.340 0.000 0.000 0.210 3 L C 2.376 179.297 176.870 0.084 0.000 1.073 3 L CA 2.365 57.271 54.840 0.110 0.000 0.748 3 L CB -0.739 41.367 42.059 0.079 0.000 0.891 3 L HN 0.482 nan 8.230 nan 0.000 0.431 4 E N -0.648 119.574 120.200 0.037 0.000 2.110 4 E HA -0.246 4.104 4.350 0.000 0.000 0.193 4 E C 2.052 178.664 176.600 0.020 0.000 0.988 4 E CA 1.498 57.917 56.400 0.033 0.000 0.804 4 E CB -0.151 29.558 29.700 0.016 0.000 0.745 4 E HN 0.634 nan 8.360 nan 0.000 0.458 5 E N -0.100 120.075 120.200 -0.042 0.000 2.051 5 E HA -0.200 4.150 4.350 0.000 0.000 0.192 5 E C 1.952 178.535 176.600 -0.028 0.000 0.991 5 E CA 1.168 57.520 56.400 -0.080 0.000 0.799 5 E CB -0.142 29.445 29.700 -0.188 0.000 0.748 5 E HN 0.461 nan 8.360 nan 0.000 0.449 6 H N 0.238 119.345 119.070 0.062 0.000 2.353 6 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 6 H C 2.213 177.604 175.328 0.104 0.000 1.090 6 H CA 0.964 57.059 56.048 0.078 0.000 1.327 6 H CB 0.059 29.862 29.762 0.069 0.000 1.383 6 H HN 0.055 nan 8.280 nan 0.000 0.508 7 L N 0.302 121.656 121.223 0.218 0.000 2.083 7 L HA -0.178 4.162 4.340 0.000 0.000 0.209 7 L C 2.573 179.549 176.870 0.177 0.000 1.083 7 L CA 1.254 56.214 54.840 0.200 0.000 0.752 7 L CB -0.229 41.926 42.059 0.159 0.000 0.899 7 L HN 0.300 nan 8.230 nan 0.000 0.433 8 E N 0.718 120.992 120.200 0.123 0.000 2.058 8 E HA -0.184 4.166 4.350 0.000 0.000 0.194 8 E C 2.130 178.809 176.600 0.132 0.000 0.997 8 E CA 1.649 58.105 56.400 0.094 0.000 0.801 8 E CB -0.477 29.257 29.700 0.057 0.000 0.746 8 E HN 0.326 nan 8.360 nan 0.000 0.450 9 G N 0.715 109.608 108.800 0.155 0.000 2.446 9 G HA2 -0.240 3.721 3.960 0.000 0.000 0.217 9 G HA3 -0.240 3.721 3.960 0.000 0.000 0.217 9 G C 1.735 176.771 174.900 0.227 0.000 1.168 9 G CA 1.116 46.321 45.100 0.176 0.000 0.771 9 G HN 0.352 nan 8.290 nan 0.000 0.551 10 I N 0.230 120.964 120.570 0.274 0.000 2.252 10 I HA -0.124 4.046 4.170 0.000 0.000 0.245 10 I C 2.756 179.151 176.117 0.463 0.000 1.102 10 I CA 0.341 61.869 61.300 0.379 0.000 1.385 10 I CB -0.218 38.023 38.000 0.401 0.000 1.064 10 I HN 0.019 nan 8.210 nan 0.000 0.414 11 V N 1.381 121.508 119.914 0.355 0.000 2.332 11 V HA -0.278 3.842 4.120 0.000 0.000 0.248 11 V C 2.150 178.478 176.094 0.390 0.000 1.055 11 V CA 1.890 64.351 62.300 0.268 0.000 1.038 11 V CB -0.795 31.043 31.823 0.025 0.000 0.651 11 V HN 0.465 nan 8.190 nan 0.000 0.450 12 N N -0.045 118.816 118.700 0.269 0.000 2.188 12 N HA -0.036 4.705 4.740 0.000 0.000 0.184 12 N C 1.746 177.403 175.510 0.246 0.000 1.018 12 N CA 1.400 54.588 53.050 0.230 0.000 0.858 12 N CB -0.232 38.343 38.487 0.146 0.000 0.989 12 N HN 0.434 nan 8.380 nan 0.000 0.426 13 I N 0.009 120.732 120.570 0.256 0.000 2.286 13 I HA -0.217 3.953 4.170 0.000 0.000 0.245 13 I C 2.065 178.310 176.117 0.213 0.000 1.104 13 I CA 0.586 62.031 61.300 0.242 0.000 1.397 13 I CB -0.211 37.947 38.000 0.263 0.000 1.072 13 I HN -0.041 nan 8.210 nan 0.000 0.417 14 F N 1.748 121.691 119.950 -0.012 0.000 2.065 14 F HA -0.327 4.202 4.527 0.003 0.000 0.298 14 F C 2.481 178.176 175.800 -0.175 0.000 1.112 14 F CA 2.145 59.940 58.000 -0.341 0.000 1.212 14 F CB -0.592 38.139 39.000 -0.447 0.000 0.975 14 F HN 0.114 nan 8.300 nan 0.000 0.476 15 H N -0.561 118.539 119.070 0.051 0.000 2.457 15 H HA -0.095 4.461 4.556 -0.000 0.000 0.294 15 H C 2.143 177.433 175.328 -0.063 0.000 1.064 15 H CA 1.509 57.538 56.048 -0.030 0.000 1.330 15 H CB -0.315 29.520 29.762 0.122 0.000 1.395 15 H HN 0.428 nan 8.280 nan 0.000 0.541 16 Q N -0.580 119.265 119.800 0.075 0.000 2.181 16 Q HA -0.198 4.143 4.340 0.000 0.000 0.205 16 Q C 1.232 177.138 176.000 -0.157 0.000 0.980 16 Q CA 1.586 57.375 55.803 -0.023 0.000 0.862 16 Q CB -0.053 28.677 28.738 -0.014 0.000 0.905 16 Q HN 0.596 nan 8.270 nan 0.000 0.429 17 Y N -0.371 119.789 120.300 -0.232 0.000 2.269 17 Y HA -0.136 4.415 4.550 0.001 0.000 0.294 17 Y C 2.789 178.487 175.900 -0.336 0.000 1.120 17 Y CA 1.205 59.136 58.100 -0.282 0.000 1.159 17 Y CB -0.223 38.028 38.460 -0.349 0.000 1.024 17 Y HN 0.157 nan 8.280 nan 0.000 0.532 18 S N -0.894 114.579 115.700 -0.379 0.000 2.423 18 S HA -0.116 4.354 4.470 0.000 0.000 0.231 18 S C 1.841 176.379 174.600 -0.103 0.000 1.014 18 S CA 1.215 59.200 58.200 -0.359 0.000 0.965 18 S CB -1.016 61.800 63.200 -0.639 0.000 0.785 18 S HN 0.169 nan 8.310 nan 0.000 0.495 19 V N 2.014 121.908 119.914 -0.032 0.000 2.970 19 V HA -0.010 4.110 4.120 0.000 0.000 0.260 19 V C 2.717 178.814 176.094 0.004 0.000 1.100 19 V CA 1.261 63.591 62.300 0.049 0.000 1.122 19 V CB -0.901 30.972 31.823 0.084 0.000 0.721 19 V HN 0.461 nan 8.190 nan 0.000 0.483 20 R N 0.260 120.736 120.500 -0.040 0.000 2.091 20 R HA -0.062 4.278 4.340 0.000 0.000 0.238 20 R C 0.689 176.977 176.300 -0.021 0.000 1.136 20 R CA 1.034 57.106 56.100 -0.047 0.000 0.959 20 R CB -0.080 30.173 30.300 -0.078 0.000 0.856 20 R HN 0.352 nan 8.270 nan 0.000 0.437 21 K N -1.200 119.196 120.400 -0.007 0.000 2.482 21 K HA 0.483 4.803 4.320 0.000 0.000 0.257 21 K C 0.091 176.709 176.600 0.030 0.000 0.969 21 K CA -0.246 56.045 56.287 0.007 0.000 0.842 21 K CB 1.565 34.067 32.500 0.003 0.000 1.359 21 K HN 0.472 nan 8.250 nan 0.000 0.441 22 G N 0.568 109.392 108.800 0.040 0.000 2.634 22 G HA2 -0.335 3.625 3.960 0.000 0.000 0.309 22 G HA3 -0.335 3.625 3.960 0.000 0.000 0.309 22 G C 0.027 174.991 174.900 0.108 0.000 1.265 22 G CA 0.892 46.035 45.100 0.071 0.000 0.998 22 G HN 1.088 nan 8.290 nan 0.000 0.551 23 H N 0.939 120.046 119.070 0.062 0.000 2.732 23 H HA 0.410 4.967 4.556 0.001 0.000 0.351 23 H C 1.688 177.072 175.328 0.095 0.000 1.090 23 H CA 0.600 56.712 56.048 0.107 0.000 1.431 23 H CB 0.297 30.098 29.762 0.065 0.000 1.447 23 H HN 0.648 nan 8.280 nan 0.000 0.582 24 F N 2.161 122.010 119.950 -0.169 0.000 2.333 24 F HA -0.061 4.467 4.527 0.001 0.000 0.300 24 F C 0.907 176.813 175.800 0.177 0.000 1.083 24 F CA 0.809 58.802 58.000 -0.011 0.000 1.395 24 F CB -0.008 38.942 39.000 -0.084 0.000 1.056 24 F HN 0.558 nan 8.300 nan 0.000 0.529 25 D N -0.235 119.850 120.400 -0.525 0.000 2.479 25 D HA 0.150 4.790 4.640 0.000 0.000 0.218 25 D C 0.235 176.545 176.300 0.017 0.000 1.177 25 D CA 0.465 54.266 54.000 -0.332 0.000 0.830 25 D CB -0.617 39.786 40.800 -0.660 0.000 1.014 25 D HN 0.365 nan 8.370 nan 0.000 0.503 26 T N -1.338 113.231 114.554 0.025 0.000 2.916 26 T HA 0.713 5.064 4.350 0.000 0.000 0.292 26 T C -0.175 174.524 174.700 -0.002 0.000 1.064 26 T CA -1.018 61.131 62.100 0.081 0.000 1.011 26 T CB 2.168 71.058 68.868 0.037 0.000 1.152 26 T HN 0.255 nan 8.240 nan 0.000 0.510 27 L N -0.943 120.288 121.223 0.014 0.000 2.415 27 L HA 0.864 5.204 4.340 0.000 0.000 0.256 27 L C -0.081 176.798 176.870 0.014 0.000 1.010 27 L CA -1.218 53.607 54.840 -0.025 0.000 0.826 27 L CB 2.110 44.106 42.059 -0.104 0.000 1.405 27 L HN 0.911 nan 8.230 nan 0.000 0.410 28 S N 0.256 115.960 115.700 0.006 0.000 2.584 28 S HA 0.232 4.702 4.470 0.000 0.000 0.270 28 S C 0.701 175.303 174.600 0.004 0.000 1.346 28 S CA -0.384 57.821 58.200 0.008 0.000 1.018 28 S CB 1.204 64.406 63.200 0.002 0.000 0.899 28 S HN 0.849 nan 8.310 nan 0.000 0.542 29 K N 1.573 121.976 120.400 0.005 0.000 2.147 29 K HA -0.073 4.248 4.320 0.000 0.000 0.205 29 K C 2.297 178.876 176.600 -0.034 0.000 1.049 29 K CA 1.285 57.571 56.287 -0.002 0.000 0.936 29 K CB -0.915 31.587 32.500 0.003 0.000 0.722 29 K HN 0.843 nan 8.250 nan 0.000 0.446 30 G N 1.496 110.273 108.800 -0.038 0.000 2.446 30 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 30 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 30 G C 1.167 176.030 174.900 -0.062 0.000 1.168 30 G CA 0.823 45.887 45.100 -0.060 0.000 0.771 30 G HN 0.344 nan 8.290 nan 0.000 0.551 31 E N -0.309 119.872 120.200 -0.032 0.000 2.106 31 E HA -0.067 4.283 4.350 0.000 0.000 0.192 31 E C 2.346 178.921 176.600 -0.042 0.000 0.984 31 E CA 0.557 56.949 56.400 -0.012 0.000 0.806 31 E CB -0.152 29.554 29.700 0.010 0.000 0.750 31 E HN 0.342 nan 8.360 nan 0.000 0.458 32 L N 1.779 122.974 121.223 -0.046 0.000 2.083 32 L HA -0.176 4.164 4.340 0.000 0.000 0.209 32 L C 2.140 178.962 176.870 -0.080 0.000 1.083 32 L CA 1.823 56.639 54.840 -0.039 0.000 0.752 32 L CB -0.270 41.813 42.059 0.039 0.000 0.899 32 L HN -0.089 nan 8.230 nan 0.000 0.433 33 K N -0.830 119.476 120.400 -0.156 0.000 2.026 33 K HA -0.278 4.043 4.320 0.000 0.000 0.208 33 K C 2.221 178.651 176.600 -0.282 0.000 1.048 33 K CA 1.919 57.985 56.287 -0.369 0.000 0.929 33 K CB -0.214 31.965 32.500 -0.536 0.000 0.713 33 K HN 0.585 nan 8.250 nan 0.000 0.439 34 Q N 0.891 120.597 119.800 -0.156 0.000 2.050 34 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 34 Q C 2.247 178.230 176.000 -0.029 0.000 0.980 34 Q CA 1.618 57.387 55.803 -0.057 0.000 0.840 34 Q CB -0.202 28.550 28.738 0.024 0.000 0.898 34 Q HN 0.465 nan 8.270 nan 0.000 0.424 35 L N 0.343 121.481 121.223 -0.142 0.000 1.990 35 L HA -0.255 4.085 4.340 0.000 0.000 0.213 35 L C 2.324 179.109 176.870 -0.142 0.000 1.072 35 L CA 1.522 56.102 54.840 -0.433 0.000 0.755 35 L CB -0.270 41.331 42.059 -0.763 0.000 0.889 35 L HN 0.376 nan 8.230 nan 0.000 0.432 36 L N -0.986 120.221 121.223 -0.026 0.000 2.046 36 L HA -0.221 4.120 4.340 0.000 0.000 0.208 36 L C 2.503 179.458 176.870 0.141 0.000 1.077 36 L CA 1.759 56.656 54.840 0.095 0.000 0.747 36 L CB -0.939 41.243 42.059 0.206 0.000 0.896 36 L HN 0.297 nan 8.230 nan 0.000 0.432 37 T N -0.581 114.058 114.554 0.142 0.000 2.720 37 T HA -0.249 4.101 4.350 0.000 0.000 0.268 37 T C 1.928 176.694 174.700 0.110 0.000 1.037 37 T CA 1.685 63.886 62.100 0.167 0.000 1.144 37 T CB -0.058 68.866 68.868 0.094 0.000 0.864 37 T HN 0.276 nan 8.240 nan 0.000 0.444 38 K N 0.445 120.900 120.400 0.090 0.000 2.044 38 K HA -0.029 4.291 4.320 0.000 0.000 0.204 38 K C 2.110 178.770 176.600 0.101 0.000 1.045 38 K CA 0.892 57.240 56.287 0.102 0.000 0.951 38 K CB 0.161 32.746 32.500 0.142 0.000 0.738 38 K HN 0.064 nan 8.250 nan 0.000 0.443 39 E N 0.541 120.799 120.200 0.096 0.000 2.371 39 E HA -0.025 4.326 4.350 0.000 0.000 0.194 39 E C 1.078 177.730 176.600 0.088 0.000 1.012 39 E CA 0.569 57.032 56.400 0.105 0.000 0.860 39 E CB 0.373 30.139 29.700 0.110 0.000 0.811 39 E HN 0.361 nan 8.360 nan 0.000 0.502 40 L N 0.506 121.774 121.223 0.075 0.000 3.062 40 L HA 0.330 4.670 4.340 0.000 0.000 0.255 40 L C 1.633 178.530 176.870 0.045 0.000 1.274 40 L CA -0.251 54.621 54.840 0.054 0.000 1.047 40 L CB 0.146 42.228 42.059 0.040 0.000 1.402 40 L HN -0.046 nan 8.230 nan 0.000 0.550 41 A N 0.642 123.494 122.820 0.054 0.000 1.908 41 A HA -0.211 4.109 4.320 0.000 0.000 0.218 41 A C 2.004 179.599 177.584 0.018 0.000 1.181 41 A CA 1.778 53.842 52.037 0.045 0.000 0.627 41 A CB -0.260 18.771 19.000 0.051 0.000 0.818 41 A HN 0.521 nan 8.150 nan 0.000 0.445 42 N N -0.543 118.166 118.700 0.014 0.000 2.171 42 N HA -0.096 4.645 4.740 0.000 0.000 0.184 42 N C 1.761 177.250 175.510 -0.034 0.000 1.021 42 N CA 1.810 54.854 53.050 -0.009 0.000 0.854 42 N CB -0.738 37.749 38.487 -0.000 0.000 0.994 42 N HN 0.476 nan 8.380 nan 0.000 0.426 43 T N 2.487 117.027 114.554 -0.024 0.000 2.665 43 T HA -0.067 4.283 4.350 0.000 0.000 0.268 43 T C 2.172 176.835 174.700 -0.062 0.000 1.035 43 T CA 0.876 62.952 62.100 -0.040 0.000 1.151 43 T CB -0.277 68.578 68.868 -0.022 0.000 0.862 43 T HN 0.168 nan 8.240 nan 0.000 0.438 44 I N 0.854 121.393 120.570 -0.052 0.000 2.208 44 I HA -0.212 3.959 4.170 0.000 0.000 0.245 44 I C 2.796 178.865 176.117 -0.079 0.000 1.097 44 I CA 1.212 62.464 61.300 -0.079 0.000 1.363 44 I CB -0.333 37.631 38.000 -0.060 0.000 1.051 44 I HN 0.119 nan 8.210 nan 0.000 0.413 45 K N 0.683 121.051 120.400 -0.054 0.000 2.209 45 K HA -0.122 4.199 4.320 0.000 0.000 0.204 45 K C 1.564 178.122 176.600 -0.069 0.000 1.048 45 K CA 1.408 57.664 56.287 -0.053 0.000 0.940 45 K CB -0.579 31.901 32.500 -0.034 0.000 0.729 45 K HN 0.432 nan 8.250 nan 0.000 0.451 46 N N 0.529 119.181 118.700 -0.080 0.000 2.494 46 N HA 0.115 4.855 4.740 0.000 0.000 0.182 46 N C 0.367 175.804 175.510 -0.122 0.000 1.076 46 N CA 0.429 53.424 53.050 -0.091 0.000 0.908 46 N CB -0.233 38.202 38.487 -0.086 0.000 0.967 46 N HN 0.406 nan 8.380 nan 0.000 0.449 47 I N 1.553 122.047 120.570 -0.126 0.000 2.517 47 I HA -0.011 4.160 4.170 0.000 0.000 0.285 47 I C 1.701 177.736 176.117 -0.136 0.000 1.106 47 I CA -0.170 61.042 61.300 -0.146 0.000 1.402 47 I CB 0.905 38.817 38.000 -0.146 0.000 1.399 47 I HN 0.094 nan 8.210 nan 0.000 0.535 48 K N 4.520 124.827 120.400 -0.156 0.000 2.076 48 K HA -0.107 4.213 4.320 0.000 0.000 0.204 48 K C 0.913 177.450 176.600 -0.105 0.000 1.051 48 K CA 1.110 57.319 56.287 -0.130 0.000 0.949 48 K CB -0.234 32.175 32.500 -0.152 0.000 0.726 48 K HN 0.669 nan 8.250 nan 0.000 0.443 49 D N 0.916 121.251 120.400 -0.107 0.000 2.453 49 D HA 0.112 4.753 4.640 0.000 0.000 0.223 49 D C 0.416 176.658 176.300 -0.096 0.000 1.183 49 D CA -0.254 53.693 54.000 -0.088 0.000 0.933 49 D CB 0.790 41.544 40.800 -0.077 0.000 1.038 49 D HN 0.066 nan 8.370 nan 0.000 0.513 50 K N 2.325 122.671 120.400 -0.089 0.000 2.442 50 K HA -0.062 4.258 4.320 0.000 0.000 0.198 50 K C 1.571 178.111 176.600 -0.100 0.000 1.044 50 K CA 0.490 56.718 56.287 -0.099 0.000 0.948 50 K CB -0.309 32.144 32.500 -0.078 0.000 0.762 50 K HN 0.426 nan 8.250 nan 0.000 0.472 51 A N 0.886 123.657 122.820 -0.080 0.000 2.015 51 A HA -0.080 4.241 4.320 0.000 0.000 0.219 51 A C 2.397 179.929 177.584 -0.086 0.000 1.163 51 A CA 1.046 53.041 52.037 -0.070 0.000 0.646 51 A CB -0.413 18.556 19.000 -0.052 0.000 0.806 51 A HN 0.052 nan 8.150 nan 0.000 0.448 52 V N 0.211 120.062 119.914 -0.104 0.000 2.261 52 V HA -0.229 3.891 4.120 0.000 0.000 0.246 52 V C 2.379 178.373 176.094 -0.168 0.000 1.047 52 V CA 1.796 64.025 62.300 -0.118 0.000 1.015 52 V CB -0.522 31.228 31.823 -0.121 0.000 0.642 52 V HN 0.515 nan 8.190 nan 0.000 0.446 53 I N -0.045 120.379 120.570 -0.243 0.000 2.406 53 I HA -0.133 4.038 4.170 0.000 0.000 0.249 53 I C 2.197 178.046 176.117 -0.448 0.000 1.122 53 I CA 1.462 62.495 61.300 -0.446 0.000 1.431 53 I CB -1.152 36.503 38.000 -0.575 0.000 1.087 53 I HN 0.359 nan 8.210 nan 0.000 0.424 54 D N 1.328 121.581 120.400 -0.245 0.000 2.116 54 D HA -0.227 4.413 4.640 0.000 0.000 0.193 54 D C 2.325 178.607 176.300 -0.030 0.000 0.998 54 D CA 2.106 56.049 54.000 -0.095 0.000 0.836 54 D CB 0.037 40.804 40.800 -0.054 0.000 0.951 54 D HN 0.467 nan 8.370 nan 0.000 0.449 55 E N 0.285 120.452 120.200 -0.054 0.000 2.051 55 E HA -0.151 4.200 4.350 0.000 0.000 0.192 55 E C 2.020 178.627 176.600 0.011 0.000 0.991 55 E CA 1.272 57.661 56.400 -0.019 0.000 0.799 55 E CB -0.985 28.695 29.700 -0.034 0.000 0.748 55 E HN 0.361 nan 8.360 nan 0.000 0.449 56 I N -0.478 120.082 120.570 -0.017 0.000 2.208 56 I HA -0.175 3.995 4.170 0.000 0.000 0.245 56 I C 2.381 178.642 176.117 0.240 0.000 1.097 56 I CA 1.298 62.634 61.300 0.060 0.000 1.363 56 I CB -0.197 37.813 38.000 0.016 0.000 1.051 56 I HN 0.215 nan 8.210 nan 0.000 0.413 57 F N 0.585 120.524 119.950 -0.019 0.000 2.234 57 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 57 F C 2.887 178.681 175.800 -0.009 0.000 1.087 57 F CA 1.215 59.208 58.000 -0.013 0.000 1.340 57 F CB -1.576 37.417 39.000 -0.012 0.000 1.031 57 F HN 0.083 nan 8.300 nan 0.000 0.500 58 Q N 0.476 120.382 119.800 0.177 0.000 2.077 58 Q HA -0.168 4.173 4.340 0.000 0.000 0.206 58 Q C 2.594 178.634 176.000 0.065 0.000 0.989 58 Q CA 1.813 57.670 55.803 0.090 0.000 0.853 58 Q CB -1.447 27.324 28.738 0.054 0.000 0.907 58 Q HN 0.538 nan 8.270 nan 0.000 0.418 59 G N 0.341 109.181 108.800 0.067 0.000 2.418 59 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 59 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 59 G C 1.520 176.444 174.900 0.040 0.000 1.158 59 G CA 1.043 46.170 45.100 0.045 0.000 0.771 59 G HN 0.525 nan 8.290 nan 0.000 0.545 60 L N 0.357 121.612 121.223 0.054 0.000 2.056 60 L HA -0.032 4.308 4.340 0.000 0.000 0.207 60 L C 2.509 179.372 176.870 -0.011 0.000 1.078 60 L CA 1.117 55.964 54.840 0.013 0.000 0.749 60 L CB -0.422 41.627 42.059 -0.017 0.000 0.901 60 L HN 0.092 nan 8.230 nan 0.000 0.433 61 D N 0.501 120.898 120.400 -0.005 0.000 2.117 61 D HA -0.148 4.492 4.640 0.000 0.000 0.197 61 D C 2.257 178.557 176.300 0.000 0.000 0.987 61 D CA 1.499 55.493 54.000 -0.010 0.000 0.829 61 D CB -0.059 40.743 40.800 0.003 0.000 0.961 61 D HN 0.280 nan 8.370 nan 0.000 0.460 62 A N 0.767 123.594 122.820 0.011 0.000 1.940 62 A HA -0.151 4.170 4.320 0.000 0.000 0.219 62 A C 1.309 178.896 177.584 0.006 0.000 1.176 62 A CA 1.281 53.324 52.037 0.010 0.000 0.631 62 A CB -0.098 18.910 19.000 0.014 0.000 0.814 62 A HN 0.132 nan 8.150 nan 0.000 0.446 63 N N -0.402 118.302 118.700 0.005 0.000 2.599 63 N HA 0.081 4.821 4.740 0.000 0.000 0.309 63 N C 0.807 176.317 175.510 0.001 0.000 1.743 63 N CA 0.360 53.413 53.050 0.004 0.000 0.918 63 N CB 0.687 39.178 38.487 0.007 0.000 1.339 63 N HN 0.808 nan 8.380 nan 0.000 0.493 64 Q N -0.897 118.900 119.800 -0.005 0.000 2.291 64 Q HA -0.043 4.297 4.340 0.000 0.000 0.205 64 Q C -0.181 175.815 176.000 -0.007 0.000 0.970 64 Q CA 1.098 56.894 55.803 -0.012 0.000 0.876 64 Q CB 0.089 28.815 28.738 -0.020 0.000 0.935 64 Q HN 0.015 nan 8.270 nan 0.000 0.455 65 D N 1.232 121.631 120.400 -0.001 0.000 2.339 65 D HA 0.068 4.709 4.640 0.000 0.000 0.217 65 D C -0.346 175.958 176.300 0.007 0.000 1.050 65 D CA 0.151 54.153 54.000 0.003 0.000 0.856 65 D CB 0.223 41.025 40.800 0.004 0.000 0.922 65 D HN 0.416 nan 8.370 nan 0.000 0.518 66 E N 1.386 121.590 120.200 0.007 0.000 2.360 66 E HA 0.077 4.428 4.350 0.000 0.000 0.269 66 E C 0.354 176.963 176.600 0.014 0.000 1.022 66 E CA -0.066 56.340 56.400 0.010 0.000 0.887 66 E CB 0.892 30.597 29.700 0.009 0.000 0.990 66 E HN -0.004 nan 8.360 nan 0.000 0.426 67 Q N 1.504 121.313 119.800 0.015 0.000 2.259 67 Q HA 0.331 4.671 4.340 0.000 0.000 0.249 67 Q C -0.293 175.726 176.000 0.031 0.000 0.914 67 Q CA -0.468 55.348 55.803 0.022 0.000 0.904 67 Q CB 1.794 30.539 28.738 0.013 0.000 1.213 67 Q HN 0.450 nan 8.270 nan 0.000 0.428 68 V N -0.764 119.185 119.914 0.058 0.000 2.735 68 V HA 0.631 4.751 4.120 0.000 0.000 0.310 68 V C -0.665 175.515 176.094 0.142 0.000 1.061 68 V CA -1.046 61.302 62.300 0.081 0.000 0.913 68 V CB 2.072 33.952 31.823 0.096 0.000 1.005 68 V HN 0.775 nan 8.190 nan 0.000 0.428 69 D N 2.768 123.227 120.400 0.097 0.000 2.549 69 D HA 0.293 4.933 4.640 0.000 0.000 0.270 69 D C 0.828 177.076 176.300 -0.087 0.000 1.181 69 D CA -0.865 53.191 54.000 0.094 0.000 1.070 69 D CB 0.677 41.497 40.800 0.033 0.000 1.154 69 D HN 0.449 nan 8.370 nan 0.000 0.602 70 F N 0.119 119.727 119.950 -0.571 0.000 2.120 70 F HA -0.208 4.318 4.527 -0.001 0.000 0.300 70 F C 2.250 177.870 175.800 -0.301 0.000 1.095 70 F CA 1.898 59.319 58.000 -0.964 0.000 1.249 70 F CB -0.212 38.324 39.000 -0.773 0.000 0.995 70 F HN 0.322 nan 8.300 nan 0.000 0.480 71 Q N -0.322 119.393 119.800 -0.142 0.000 2.096 71 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 71 Q C 2.209 178.095 176.000 -0.190 0.000 0.982 71 Q CA 2.061 57.773 55.803 -0.152 0.000 0.850 71 Q CB -0.377 28.345 28.738 -0.027 0.000 0.901 71 Q HN 0.639 nan 8.270 nan 0.000 0.422 72 E N 0.189 120.320 120.200 -0.115 0.000 2.107 72 E HA -0.180 4.170 4.350 0.000 0.000 0.191 72 E C 1.695 178.249 176.600 -0.077 0.000 0.982 72 E CA 0.617 56.974 56.400 -0.072 0.000 0.809 72 E CB -0.142 29.552 29.700 -0.011 0.000 0.756 72 E HN 0.344 nan 8.360 nan 0.000 0.459 73 F N 1.280 121.087 119.950 -0.239 0.000 2.095 73 F HA -0.216 4.311 4.527 0.000 0.000 0.298 73 F C 1.809 177.436 175.800 -0.287 0.000 1.104 73 F CA 1.290 59.163 58.000 -0.213 0.000 1.232 73 F CB -0.203 38.676 39.000 -0.201 0.000 0.987 73 F HN 0.053 nan 8.300 nan 0.000 0.475 74 I N 0.257 120.389 120.570 -0.730 0.000 2.226 74 I HA -0.213 3.958 4.170 0.000 0.000 0.245 74 I C 1.977 177.822 176.117 -0.453 0.000 1.100 74 I CA 1.289 62.138 61.300 -0.750 0.000 1.374 74 I CB -1.668 35.958 38.000 -0.623 0.000 1.057 74 I HN 0.285 nan 8.210 nan 0.000 0.413 78 A N 0.520 123.229 122.820 -0.185 0.000 1.908 78 A HA -0.133 4.188 4.320 0.000 0.000 0.218 78 A C 1.922 179.457 177.584 -0.080 0.000 1.181 78 A CA 2.318 54.299 52.037 -0.095 0.000 0.627 78 A CB -0.465 18.486 19.000 -0.083 0.000 0.818 78 A HN 0.573 nan 8.150 nan 0.000 0.445 79 I N -0.364 120.146 120.570 -0.100 0.000 2.179 79 I HA -0.289 3.881 4.170 0.000 0.000 0.242 79 I C 2.983 179.028 176.117 -0.120 0.000 1.088 79 I CA 1.151 62.392 61.300 -0.098 0.000 1.357 79 I CB -0.415 37.534 38.000 -0.085 0.000 1.051 79 I HN 0.365 nan 8.210 nan 0.000 0.409 80 A N 0.609 123.358 122.820 -0.118 0.000 1.898 80 A HA -0.184 4.136 4.320 0.000 0.000 0.216 80 A C 2.226 179.725 177.584 -0.142 0.000 1.181 80 A CA 1.320 53.280 52.037 -0.127 0.000 0.620 80 A CB -0.759 18.178 19.000 -0.105 0.000 0.819 80 A HN 0.313 nan 8.150 nan 0.000 0.442 81 L N 0.168 121.317 121.223 -0.124 0.000 2.012 81 L HA -0.175 4.165 4.340 0.000 0.000 0.210 81 L C 2.381 179.038 176.870 -0.355 0.000 1.073 81 L CA 2.523 57.287 54.840 -0.126 0.000 0.748 81 L CB -0.698 41.365 42.059 0.007 0.000 0.891 81 L HN 0.519 nan 8.230 nan 0.000 0.431 82 K N -0.964 119.192 120.400 -0.407 0.000 2.063 82 K HA -0.204 4.116 4.320 0.000 0.000 0.208 82 K C 1.929 178.267 176.600 -0.436 0.000 1.048 82 K CA 1.515 57.405 56.287 -0.662 0.000 0.928 82 K CB -0.203 32.113 32.500 -0.307 0.000 0.713 82 K HN 0.381 nan 8.250 nan 0.000 0.442 83 A N 0.650 123.323 122.820 -0.246 0.000 2.019 83 A HA -0.039 4.282 4.320 0.000 0.000 0.219 83 A C 2.044 179.546 177.584 -0.137 0.000 1.164 83 A CA 1.644 53.591 52.037 -0.150 0.000 0.644 83 A CB -0.478 18.438 19.000 -0.140 0.000 0.805 83 A HN 0.458 nan 8.150 nan 0.000 0.449 84 A N -1.937 120.767 122.820 -0.194 0.000 2.278 84 A HA 0.320 4.640 4.320 0.000 0.000 0.212 84 A C 0.668 178.094 177.584 -0.263 0.000 1.213 84 A CA 0.463 52.379 52.037 -0.201 0.000 0.840 84 A CB -0.622 18.289 19.000 -0.148 0.000 0.866 84 A HN 0.603 nan 8.150 nan 0.000 0.489 85 H N -2.957 115.810 119.070 -0.504 0.000 2.741 85 H HA -0.254 4.303 4.556 0.001 0.000 0.305 85 H C -0.187 174.867 175.328 -0.457 0.000 1.169 85 H CA 1.072 56.785 56.048 -0.558 0.000 1.144 85 H CB -2.954 26.512 29.762 -0.493 0.000 1.397 85 H HN 0.738 nan 8.280 nan 0.000 0.409 86 Y N -3.796 116.465 120.300 -0.065 0.000 4.409 86 Y HA -0.305 4.245 4.550 0.000 0.000 0.228 86 Y C 0.501 176.508 175.900 0.180 0.000 1.108 86 Y CA 0.926 59.040 58.100 0.024 0.000 1.955 86 Y CB -2.378 36.100 38.460 0.030 0.000 1.615 86 Y HN 0.502 nan 8.280 nan 0.000 0.665 87 H N 0.432 119.557 119.070 0.092 0.000 2.652 87 H HA 0.479 5.035 4.556 0.001 0.000 0.298 87 H C 1.295 176.574 175.328 -0.083 0.000 1.076 87 H CA -0.239 55.816 56.048 0.010 0.000 1.360 87 H CB 1.177 30.839 29.762 -0.167 0.000 1.421 87 H HN 0.341 nan 8.280 nan 0.000 0.464 88 T N -0.865 113.766 114.554 0.129 0.000 3.044 88 T HA 0.038 4.388 4.350 0.000 0.000 0.260 88 T C 0.622 175.346 174.700 0.040 0.000 1.019 88 T CA -0.444 61.694 62.100 0.063 0.000 0.921 88 T CB -0.021 68.906 68.868 0.099 0.000 1.053 88 T HN 0.643 nan 8.240 nan 0.000 0.533 89 H N 0.171 119.262 119.070 0.034 0.000 2.496 89 H HA 0.768 5.324 4.556 0.000 0.000 0.342 89 H C 0.325 175.657 175.328 0.006 0.000 1.170 89 H CA -0.827 55.225 56.048 0.007 0.000 1.274 89 H CB 0.671 30.418 29.762 -0.024 0.000 1.538 89 H HN 0.317 nan 8.280 nan 0.000 0.542 90 K N 0.000 120.440 120.400 0.067 0.000 2.780 90 K HA 0.000 4.320 4.320 0.000 0.000 0.191 90 K CA 0.000 56.297 56.287 0.016 0.000 0.838 90 K CB 0.000 32.521 32.500 0.035 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543