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_A 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 0.000 174.589 174.600 -0.018 0.000 1.055 0 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 0 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 1 T N -1.100 113.447 114.554 -0.013 0.000 2.788 1 T HA 0.391 4.747 4.350 0.011 0.000 0.287 1 T C 1.293 175.973 174.700 -0.034 0.000 1.007 1 T CA 0.104 62.196 62.100 -0.013 0.000 1.005 1 T CB 0.959 69.828 68.868 0.002 0.000 1.012 1 T HN 0.541 nan 8.240 nan 0.000 0.530 2 K N 0.065 120.443 120.400 -0.037 0.000 2.097 2 K HA -0.065 4.261 4.320 0.011 0.000 0.206 2 K C 2.228 178.789 176.600 -0.065 0.000 1.049 2 K CA 1.223 57.450 56.287 -0.099 0.000 0.933 2 K CB -1.237 31.236 32.500 -0.045 0.000 0.717 2 K HN 0.639 nan 8.250 nan 0.000 0.442 3 L N 1.481 122.736 121.223 0.053 0.000 2.012 3 L HA -0.085 4.262 4.340 0.011 0.000 0.210 3 L C 2.331 179.252 176.870 0.085 0.000 1.073 3 L CA 2.322 57.231 54.840 0.116 0.000 0.748 3 L CB -0.734 41.374 42.059 0.081 0.000 0.891 3 L HN 0.459 nan 8.230 nan 0.000 0.431 4 E N -0.674 119.547 120.200 0.034 0.000 2.110 4 E HA -0.227 4.130 4.350 0.011 0.000 0.193 4 E C 2.010 178.617 176.600 0.013 0.000 0.988 4 E CA 1.412 57.828 56.400 0.026 0.000 0.804 4 E CB -0.109 29.597 29.700 0.009 0.000 0.745 4 E HN 0.643 nan 8.360 nan 0.000 0.458 5 E N -0.122 120.051 120.200 -0.046 0.000 2.077 5 E HA -0.192 4.165 4.350 0.011 0.000 0.193 5 E C 1.911 178.492 176.600 -0.032 0.000 0.989 5 E CA 1.045 57.397 56.400 -0.079 0.000 0.800 5 E CB -0.169 29.426 29.700 -0.175 0.000 0.746 5 E HN 0.473 nan 8.360 nan 0.000 0.452 6 H N 0.541 119.644 119.070 0.055 0.000 2.321 6 H HA -0.076 4.487 4.556 0.011 0.000 0.300 6 H C 2.247 177.634 175.328 0.099 0.000 1.087 6 H CA 1.057 57.148 56.048 0.072 0.000 1.319 6 H CB 0.010 29.810 29.762 0.063 0.000 1.379 6 H HN 0.045 nan 8.280 nan 0.000 0.501 7 L N 0.381 121.733 121.223 0.215 0.000 2.083 7 L HA -0.191 4.155 4.340 0.011 0.000 0.209 7 L C 2.542 179.501 176.870 0.149 0.000 1.083 7 L CA 1.415 56.367 54.840 0.186 0.000 0.752 7 L CB -0.314 41.826 42.059 0.136 0.000 0.899 7 L HN 0.420 nan 8.230 nan 0.000 0.433 8 E N 0.298 120.558 120.200 0.100 0.000 2.106 8 E HA -0.171 4.185 4.350 0.011 0.000 0.192 8 E C 2.191 178.859 176.600 0.114 0.000 0.984 8 E CA 1.046 57.490 56.400 0.072 0.000 0.806 8 E CB -0.097 29.625 29.700 0.036 0.000 0.750 8 E HN 0.454 nan 8.360 nan 0.000 0.458 9 G N 1.259 110.144 108.800 0.142 0.000 2.418 9 G HA2 -0.222 3.744 3.960 0.011 0.000 0.217 9 G HA3 -0.222 3.744 3.960 0.011 0.000 0.217 9 G C 1.568 176.602 174.900 0.224 0.000 1.158 9 G CA 0.858 46.057 45.100 0.166 0.000 0.771 9 G HN 0.247 nan 8.290 nan 0.000 0.545 10 I N 0.327 121.062 120.570 0.275 0.000 2.252 10 I HA -0.135 4.041 4.170 0.011 0.000 0.245 10 I C 2.753 179.165 176.117 0.490 0.000 1.102 10 I CA 0.353 61.887 61.300 0.391 0.000 1.385 10 I CB -0.357 37.901 38.000 0.431 0.000 1.064 10 I HN 0.004 nan 8.210 nan 0.000 0.414 11 V N 1.412 121.545 119.914 0.365 0.000 2.287 11 V HA -0.334 3.792 4.120 0.011 0.000 0.248 11 V C 2.392 178.733 176.094 0.411 0.000 1.053 11 V CA 2.291 64.754 62.300 0.271 0.000 1.027 11 V CB -0.899 30.918 31.823 -0.010 0.000 0.646 11 V HN 0.559 nan 8.190 nan 0.000 0.447 12 N N 0.193 119.054 118.700 0.268 0.000 2.120 12 N HA -0.146 4.600 4.740 0.011 0.000 0.188 12 N C 1.839 177.505 175.510 0.261 0.000 1.024 12 N CA 1.869 55.054 53.050 0.225 0.000 0.852 12 N CB -0.114 38.456 38.487 0.138 0.000 1.003 12 N HN 0.479 nan 8.380 nan 0.000 0.424 13 I N 0.173 120.905 120.570 0.270 0.000 2.226 13 I HA -0.248 3.928 4.170 0.011 0.000 0.245 13 I C 2.233 178.501 176.117 0.251 0.000 1.100 13 I CA 0.849 62.304 61.300 0.258 0.000 1.374 13 I CB -0.411 37.749 38.000 0.266 0.000 1.057 13 I HN 0.064 nan 8.210 nan 0.000 0.413 14 F N 1.509 121.494 119.950 0.058 0.000 2.095 14 F HA -0.304 4.227 4.527 0.007 0.000 0.298 14 F C 2.467 178.216 175.800 -0.085 0.000 1.104 14 F CA 2.057 59.926 58.000 -0.219 0.000 1.232 14 F CB -0.527 38.311 39.000 -0.270 0.000 0.987 14 F HN 0.098 nan 8.300 nan 0.000 0.475 15 H N -0.823 118.303 119.070 0.095 0.000 2.457 15 H HA -0.104 4.460 4.556 0.013 0.000 0.294 15 H C 2.151 177.447 175.328 -0.054 0.000 1.064 15 H CA 1.425 57.471 56.048 -0.004 0.000 1.330 15 H CB -0.288 29.560 29.762 0.143 0.000 1.395 15 H HN 0.348 nan 8.280 nan 0.000 0.541 16 Q N -0.592 119.263 119.800 0.091 0.000 2.135 16 Q HA -0.194 4.152 4.340 0.011 0.000 0.204 16 Q C 1.231 177.140 176.000 -0.152 0.000 0.981 16 Q CA 1.709 57.501 55.803 -0.019 0.000 0.856 16 Q CB -0.072 28.652 28.738 -0.023 0.000 0.902 16 Q HN 0.576 nan 8.270 nan 0.000 0.425 17 Y N -0.950 119.218 120.300 -0.221 0.000 2.243 17 Y HA -0.114 4.443 4.550 0.012 0.000 0.293 17 Y C 2.674 178.372 175.900 -0.338 0.000 1.124 17 Y CA 1.212 59.147 58.100 -0.276 0.000 1.159 17 Y CB -0.297 37.957 38.460 -0.344 0.000 1.008 17 Y HN 0.212 nan 8.280 nan 0.000 0.527 18 S N -0.269 115.201 115.700 -0.383 0.000 2.423 18 S HA -0.130 4.346 4.470 0.011 0.000 0.231 18 S C 1.931 176.437 174.600 -0.155 0.000 1.014 18 S CA 1.063 59.018 58.200 -0.408 0.000 0.965 18 S CB -1.245 61.510 63.200 -0.742 0.000 0.785 18 S HN 0.314 nan 8.310 nan 0.000 0.495 19 V N -0.242 119.633 119.914 -0.065 0.000 3.041 19 V HA 0.137 4.263 4.120 0.011 0.000 0.260 19 V C 2.324 178.413 176.094 -0.009 0.000 1.105 19 V CA 0.781 63.098 62.300 0.028 0.000 1.125 19 V CB -1.032 30.833 31.823 0.069 0.000 0.730 19 V HN 0.321 nan 8.190 nan 0.000 0.479 20 R N 1.281 121.750 120.500 -0.052 0.000 2.105 20 R HA 0.036 4.383 4.340 0.011 0.000 0.239 20 R C 0.462 176.746 176.300 -0.027 0.000 1.135 20 R CA 1.305 57.373 56.100 -0.053 0.000 0.967 20 R CB -0.134 30.116 30.300 -0.083 0.000 0.861 20 R HN 0.561 nan 8.270 nan 0.000 0.442 21 K N -1.164 119.226 120.400 -0.017 0.000 2.512 21 K HA 0.402 4.728 4.320 0.011 0.000 0.263 21 K C 0.018 176.632 176.600 0.022 0.000 0.966 21 K CA -0.282 56.006 56.287 0.001 0.000 0.851 21 K CB 2.361 34.859 32.500 -0.003 0.000 1.395 21 K HN 0.127 nan 8.250 nan 0.000 0.440 22 G N 1.149 109.974 108.800 0.041 0.000 2.594 22 G HA2 -0.350 3.616 3.960 0.011 0.000 0.297 22 G HA3 -0.350 3.616 3.960 0.011 0.000 0.297 22 G C -0.355 174.618 174.900 0.122 0.000 1.273 22 G CA 0.369 45.515 45.100 0.077 0.000 0.974 22 G HN 0.835 nan 8.290 nan 0.000 0.552 23 H N 1.108 120.208 119.070 0.051 0.000 2.848 23 H HA 0.372 4.934 4.556 0.010 0.000 0.341 23 H C 1.631 176.992 175.328 0.056 0.000 1.060 23 H CA 0.769 56.865 56.048 0.080 0.000 1.444 23 H CB 0.092 29.870 29.762 0.027 0.000 1.446 23 H HN 0.623 nan 8.280 nan 0.000 0.583 24 F N 2.124 121.801 119.950 -0.456 0.000 2.365 24 F HA -0.029 4.506 4.527 0.013 0.000 0.300 24 F C 0.942 176.684 175.800 -0.095 0.000 1.090 24 F CA 0.723 58.587 58.000 -0.226 0.000 1.408 24 F CB 0.130 39.011 39.000 -0.198 0.000 1.060 24 F HN 0.524 nan 8.300 nan 0.000 0.534 25 D N 0.328 120.136 120.400 -0.985 0.000 2.538 25 D HA 0.142 4.788 4.640 0.011 0.000 0.231 25 D C 0.083 176.361 176.300 -0.037 0.000 1.229 25 D CA 0.263 53.949 54.000 -0.523 0.000 0.828 25 D CB -0.572 39.831 40.800 -0.662 0.000 1.035 25 D HN 0.334 nan 8.370 nan 0.000 0.495 26 T N -1.471 113.077 114.554 -0.011 0.000 2.916 26 T HA 0.714 5.070 4.350 0.011 0.000 0.292 26 T C -0.098 174.584 174.700 -0.030 0.000 1.064 26 T CA -0.999 61.155 62.100 0.090 0.000 1.011 26 T CB 2.079 71.014 68.868 0.110 0.000 1.152 26 T HN 0.275 nan 8.240 nan 0.000 0.510 27 L N -0.833 120.382 121.223 -0.013 0.000 2.376 27 L HA 0.865 5.212 4.340 0.011 0.000 0.258 27 L C -0.044 176.823 176.870 -0.005 0.000 1.013 27 L CA -1.209 53.596 54.840 -0.058 0.000 0.822 27 L CB 2.083 44.049 42.059 -0.154 0.000 1.388 27 L HN 0.908 nan 8.230 nan 0.000 0.413 28 S N 0.288 115.982 115.700 -0.011 0.000 2.584 28 S HA 0.236 4.713 4.470 0.011 0.000 0.270 28 S C 0.709 175.304 174.600 -0.007 0.000 1.346 28 S CA -0.332 57.867 58.200 -0.003 0.000 1.018 28 S CB 1.130 64.325 63.200 -0.007 0.000 0.899 28 S HN 0.853 nan 8.310 nan 0.000 0.542 29 K N 1.592 121.990 120.400 -0.003 0.000 2.147 29 K HA -0.067 4.259 4.320 0.011 0.000 0.205 29 K C 2.290 178.862 176.600 -0.046 0.000 1.049 29 K CA 1.264 57.545 56.287 -0.011 0.000 0.936 29 K CB -0.912 31.587 32.500 -0.002 0.000 0.722 29 K HN 0.838 nan 8.250 nan 0.000 0.446 30 G N 1.523 110.295 108.800 -0.046 0.000 2.446 30 G HA2 -0.279 3.687 3.960 0.011 0.000 0.217 30 G HA3 -0.279 3.687 3.960 0.011 0.000 0.217 30 G C 1.206 176.061 174.900 -0.076 0.000 1.168 30 G CA 0.802 45.861 45.100 -0.068 0.000 0.771 30 G HN 0.336 nan 8.290 nan 0.000 0.551 31 E N -0.424 119.748 120.200 -0.047 0.000 2.106 31 E HA -0.051 4.305 4.350 0.011 0.000 0.192 31 E C 2.362 178.923 176.600 -0.064 0.000 0.984 31 E CA 0.448 56.831 56.400 -0.029 0.000 0.806 31 E CB -0.138 29.555 29.700 -0.011 0.000 0.750 31 E HN 0.324 nan 8.360 nan 0.000 0.458 32 L N 1.837 123.018 121.223 -0.070 0.000 2.046 32 L HA -0.192 4.155 4.340 0.011 0.000 0.208 32 L C 2.148 178.951 176.870 -0.111 0.000 1.077 32 L CA 1.868 56.669 54.840 -0.065 0.000 0.747 32 L CB -0.337 41.732 42.059 0.017 0.000 0.896 32 L HN -0.093 nan 8.230 nan 0.000 0.432 33 K N -1.337 118.949 120.400 -0.190 0.000 2.063 33 K HA -0.258 4.068 4.320 0.011 0.000 0.208 33 K C 2.301 178.703 176.600 -0.331 0.000 1.048 33 K CA 1.798 57.829 56.287 -0.427 0.000 0.928 33 K CB -0.215 31.937 32.500 -0.580 0.000 0.713 33 K HN 0.404 nan 8.250 nan 0.000 0.442 34 Q N 0.937 120.628 119.800 -0.181 0.000 2.050 34 Q HA -0.136 4.211 4.340 0.011 0.000 0.202 34 Q C 2.114 178.089 176.000 -0.041 0.000 0.980 34 Q CA 1.660 57.420 55.803 -0.071 0.000 0.840 34 Q CB -0.567 28.180 28.738 0.016 0.000 0.898 34 Q HN 0.612 nan 8.270 nan 0.000 0.424 35 L N -0.413 120.710 121.223 -0.167 0.000 1.989 35 L HA -0.160 4.186 4.340 0.011 0.000 0.211 35 L C 2.530 179.299 176.870 -0.168 0.000 1.071 35 L CA 2.057 56.608 54.840 -0.483 0.000 0.749 35 L CB -0.295 41.253 42.059 -0.851 0.000 0.890 35 L HN 0.394 nan 8.230 nan 0.000 0.431 36 L N -0.891 120.305 121.223 -0.046 0.000 2.046 36 L HA -0.213 4.133 4.340 0.011 0.000 0.208 36 L C 2.530 179.480 176.870 0.135 0.000 1.077 36 L CA 1.726 56.619 54.840 0.088 0.000 0.747 36 L CB -0.974 41.207 42.059 0.203 0.000 0.896 36 L HN 0.288 nan 8.230 nan 0.000 0.432 37 T N -0.513 114.123 114.554 0.137 0.000 2.720 37 T HA -0.267 4.090 4.350 0.011 0.000 0.268 37 T C 1.946 176.713 174.700 0.111 0.000 1.037 37 T CA 1.775 63.974 62.100 0.165 0.000 1.144 37 T CB -0.062 68.864 68.868 0.096 0.000 0.864 37 T HN 0.270 nan 8.240 nan 0.000 0.444 38 K N 0.281 120.734 120.400 0.090 0.000 2.078 38 K HA -0.011 4.315 4.320 0.011 0.000 0.203 38 K C 2.097 178.756 176.600 0.098 0.000 1.043 38 K CA 0.783 57.131 56.287 0.101 0.000 0.960 38 K CB 0.197 32.781 32.500 0.139 0.000 0.761 38 K HN 0.078 nan 8.250 nan 0.000 0.448 39 E N 0.562 120.816 120.200 0.089 0.000 2.371 39 E HA -0.033 4.323 4.350 0.011 0.000 0.194 39 E C 1.097 177.744 176.600 0.079 0.000 1.012 39 E CA 0.568 57.026 56.400 0.096 0.000 0.860 39 E CB 0.384 30.142 29.700 0.098 0.000 0.811 39 E HN 0.356 nan 8.360 nan 0.000 0.502 40 L N 0.443 121.707 121.223 0.068 0.000 3.017 40 L HA 0.327 4.673 4.340 0.011 0.000 0.255 40 L C 1.681 178.579 176.870 0.046 0.000 1.247 40 L CA -0.230 54.639 54.840 0.047 0.000 1.038 40 L CB 0.142 42.221 42.059 0.032 0.000 1.380 40 L HN -0.045 nan 8.230 nan 0.000 0.548 41 A N 0.767 123.622 122.820 0.059 0.000 1.917 41 A HA -0.230 4.096 4.320 0.011 0.000 0.219 41 A C 1.989 179.597 177.584 0.039 0.000 1.182 41 A CA 1.931 54.002 52.037 0.055 0.000 0.633 41 A CB -0.285 18.751 19.000 0.060 0.000 0.819 41 A HN 0.532 nan 8.150 nan 0.000 0.448 42 N N -0.703 118.019 118.700 0.037 0.000 2.207 42 N HA -0.089 4.658 4.740 0.011 0.000 0.182 42 N C 1.753 177.276 175.510 0.022 0.000 1.020 42 N CA 1.750 54.821 53.050 0.034 0.000 0.858 42 N CB -0.739 37.775 38.487 0.044 0.000 0.991 42 N HN 0.481 nan 8.380 nan 0.000 0.427 43 T N 2.540 117.097 114.554 0.005 0.000 2.665 43 T HA -0.066 4.290 4.350 0.011 0.000 0.268 43 T C 2.169 176.857 174.700 -0.019 0.000 1.035 43 T CA 0.899 62.990 62.100 -0.015 0.000 1.151 43 T CB -0.274 68.574 68.868 -0.034 0.000 0.862 43 T HN 0.169 nan 8.240 nan 0.000 0.438 44 I N 0.751 121.309 120.570 -0.020 0.000 2.226 44 I HA -0.199 3.977 4.170 0.011 0.000 0.245 44 I C 2.806 178.905 176.117 -0.030 0.000 1.100 44 I CA 1.135 62.409 61.300 -0.043 0.000 1.374 44 I CB -0.318 37.661 38.000 -0.035 0.000 1.057 44 I HN 0.112 nan 8.210 nan 0.000 0.413 45 K N 0.662 121.059 120.400 -0.004 0.000 2.148 45 K HA -0.095 4.231 4.320 0.011 0.000 0.204 45 K C 1.569 178.173 176.600 0.008 0.000 1.050 45 K CA 1.240 57.529 56.287 0.003 0.000 0.942 45 K CB -0.557 31.952 32.500 0.015 0.000 0.724 45 K HN 0.433 nan 8.250 nan 0.000 0.446 46 N N 0.585 119.297 118.700 0.020 0.000 2.494 46 N HA 0.081 4.827 4.740 0.011 0.000 0.182 46 N C 0.316 175.852 175.510 0.042 0.000 1.076 46 N CA 0.455 53.535 53.050 0.049 0.000 0.908 46 N CB -0.213 38.334 38.487 0.099 0.000 0.967 46 N HN 0.400 nan 8.380 nan 0.000 0.449 47 I N 1.580 122.147 120.570 -0.005 0.000 2.436 47 I HA 0.007 4.184 4.170 0.011 0.000 0.289 47 I C 1.288 177.390 176.117 -0.024 0.000 1.083 47 I CA -0.053 61.229 61.300 -0.030 0.000 1.372 47 I CB 0.855 38.808 38.000 -0.078 0.000 1.408 47 I HN -0.128 nan 8.210 nan 0.000 0.516 48 K N 2.923 123.317 120.400 -0.010 0.000 2.076 48 K HA -0.078 4.248 4.320 0.011 0.000 0.204 48 K C 0.506 177.090 176.600 -0.027 0.000 1.051 48 K CA 0.757 57.039 56.287 -0.008 0.000 0.949 48 K CB -0.006 32.500 32.500 0.010 0.000 0.726 48 K HN 0.508 nan 8.250 nan 0.000 0.443 49 D N 1.660 122.035 120.400 -0.041 0.000 2.374 49 D HA 0.026 4.673 4.640 0.011 0.000 0.240 49 D C 0.275 176.535 176.300 -0.067 0.000 1.229 49 D CA 0.128 54.097 54.000 -0.051 0.000 0.895 49 D CB 0.734 41.500 40.800 -0.057 0.000 1.046 49 D HN -0.032 nan 8.370 nan 0.000 0.498 50 K N 2.580 122.943 120.400 -0.061 0.000 2.486 50 K HA 0.035 4.361 4.320 0.011 0.000 0.194 50 K C 1.509 178.055 176.600 -0.090 0.000 1.033 50 K CA 0.296 56.536 56.287 -0.078 0.000 1.004 50 K CB 0.324 32.789 32.500 -0.059 0.000 0.798 50 K HN 0.369 nan 8.250 nan 0.000 0.495 51 A N 1.308 124.084 122.820 -0.073 0.000 2.067 51 A HA -0.060 4.267 4.320 0.011 0.000 0.219 51 A C 2.293 179.824 177.584 -0.089 0.000 1.158 51 A CA 0.838 52.833 52.037 -0.069 0.000 0.661 51 A CB -0.382 18.588 19.000 -0.051 0.000 0.801 51 A HN 0.042 nan 8.150 nan 0.000 0.452 52 V N 0.206 120.056 119.914 -0.107 0.000 2.307 52 V HA -0.213 3.913 4.120 0.011 0.000 0.245 52 V C 2.366 178.359 176.094 -0.169 0.000 1.045 52 V CA 1.698 63.925 62.300 -0.122 0.000 1.024 52 V CB -0.514 31.234 31.823 -0.125 0.000 0.651 52 V HN 0.520 nan 8.190 nan 0.000 0.449 53 I N 0.554 120.976 120.570 -0.246 0.000 2.406 53 I HA -0.132 4.045 4.170 0.011 0.000 0.249 53 I C 2.694 178.553 176.117 -0.430 0.000 1.122 53 I CA 1.680 62.707 61.300 -0.455 0.000 1.431 53 I CB -1.671 35.956 38.000 -0.621 0.000 1.087 53 I HN 0.500 nan 8.210 nan 0.000 0.424 54 D N 1.285 121.538 120.400 -0.244 0.000 2.204 54 D HA -0.351 4.295 4.640 0.011 0.000 0.189 54 D C 2.109 178.386 176.300 -0.038 0.000 1.006 54 D CA 2.855 56.795 54.000 -0.100 0.000 0.855 54 D CB -0.826 39.936 40.800 -0.064 0.000 0.946 54 D HN 0.510 nan 8.370 nan 0.000 0.448 55 E N -0.033 120.135 120.200 -0.053 0.000 2.051 55 E HA -0.038 4.318 4.350 0.011 0.000 0.192 55 E C 2.255 178.862 176.600 0.011 0.000 0.991 55 E CA 1.209 57.598 56.400 -0.019 0.000 0.799 55 E CB -0.654 29.024 29.700 -0.035 0.000 0.748 55 E HN 0.756 nan 8.360 nan 0.000 0.449 56 I N -0.685 119.878 120.570 -0.011 0.000 2.127 56 I HA -0.193 3.984 4.170 0.011 0.000 0.241 56 I C 2.539 178.796 176.117 0.233 0.000 1.075 56 I CA 1.516 62.855 61.300 0.065 0.000 1.334 56 I CB -0.327 37.686 38.000 0.022 0.000 1.040 56 I HN 0.212 nan 8.210 nan 0.000 0.405 57 F N 1.183 121.122 119.950 -0.018 0.000 2.186 57 F HA -0.177 4.346 4.527 -0.006 0.000 0.299 57 F C 2.706 178.501 175.800 -0.009 0.000 1.090 57 F CA 1.067 59.060 58.000 -0.011 0.000 1.307 57 F CB -1.197 37.797 39.000 -0.010 0.000 1.019 57 F HN 0.179 nan 8.300 nan 0.000 0.489 58 Q N -0.377 119.531 119.800 0.180 0.000 2.084 58 Q HA -0.140 4.207 4.340 0.011 0.000 0.202 58 Q C 2.584 178.623 176.000 0.065 0.000 0.978 58 Q CA 1.457 57.316 55.803 0.092 0.000 0.844 58 Q CB -0.721 28.052 28.738 0.057 0.000 0.898 58 Q HN 0.472 nan 8.270 nan 0.000 0.426 59 G N 0.638 109.478 108.800 0.067 0.000 2.418 59 G HA2 -0.211 3.755 3.960 0.011 0.000 0.217 59 G HA3 -0.211 3.755 3.960 0.011 0.000 0.217 59 G C 1.378 176.302 174.900 0.040 0.000 1.158 59 G CA 0.466 45.593 45.100 0.045 0.000 0.771 59 G HN 0.176 nan 8.290 nan 0.000 0.545 60 L N 0.366 121.622 121.223 0.055 0.000 2.056 60 L HA -0.047 4.300 4.340 0.011 0.000 0.207 60 L C 2.490 179.358 176.870 -0.004 0.000 1.078 60 L CA 1.116 55.966 54.840 0.018 0.000 0.749 60 L CB -0.383 41.671 42.059 -0.008 0.000 0.901 60 L HN 0.072 nan 8.230 nan 0.000 0.433 61 D N 0.353 120.755 120.400 0.003 0.000 2.144 61 D HA -0.149 4.497 4.640 0.011 0.000 0.199 61 D C 2.227 178.529 176.300 0.003 0.000 0.984 61 D CA 1.453 55.451 54.000 -0.004 0.000 0.834 61 D CB -0.036 40.771 40.800 0.011 0.000 0.955 61 D HN 0.290 nan 8.370 nan 0.000 0.465 62 A N 0.179 123.006 122.820 0.012 0.000 2.019 62 A HA -0.112 4.215 4.320 0.011 0.000 0.219 62 A C 1.113 178.701 177.584 0.005 0.000 1.164 62 A CA 1.081 53.124 52.037 0.009 0.000 0.644 62 A CB 0.034 19.042 19.000 0.013 0.000 0.805 62 A HN 0.103 nan 8.150 nan 0.000 0.449 63 N N -0.527 118.176 118.700 0.004 0.000 2.646 63 N HA 0.064 4.810 4.740 0.011 0.000 0.303 63 N C 0.778 176.287 175.510 -0.001 0.000 1.921 63 N CA 0.324 53.376 53.050 0.003 0.000 0.872 63 N CB 0.695 39.185 38.487 0.006 0.000 1.327 63 N HN 0.775 nan 8.380 nan 0.000 0.492 64 Q N -0.900 118.896 119.800 -0.007 0.000 2.291 64 Q HA -0.074 4.273 4.340 0.011 0.000 0.206 64 Q C -0.198 175.796 176.000 -0.011 0.000 0.976 64 Q CA 1.226 57.020 55.803 -0.015 0.000 0.875 64 Q CB 0.086 28.811 28.738 -0.022 0.000 0.927 64 Q HN 0.048 nan 8.270 nan 0.000 0.450 65 D N 0.947 121.344 120.400 -0.005 0.000 2.339 65 D HA 0.017 4.663 4.640 0.011 0.000 0.217 65 D C -0.143 176.159 176.300 0.003 0.000 1.050 65 D CA 0.147 54.146 54.000 -0.001 0.000 0.856 65 D CB 0.200 41.000 40.800 -0.000 0.000 0.922 65 D HN 0.449 nan 8.370 nan 0.000 0.518 66 E N 1.423 121.626 120.200 0.004 0.000 2.373 66 E HA 0.003 4.360 4.350 0.011 0.000 0.267 66 E C -0.135 176.474 176.600 0.014 0.000 1.032 66 E CA -0.350 56.055 56.400 0.008 0.000 0.889 66 E CB 0.679 30.385 29.700 0.009 0.000 0.984 66 E HN -0.113 nan 8.360 nan 0.000 0.425 67 Q N 1.999 121.810 119.800 0.018 0.000 2.259 67 Q HA 0.321 4.668 4.340 0.011 0.000 0.249 67 Q C -0.430 175.594 176.000 0.041 0.000 0.914 67 Q CA -0.504 55.316 55.803 0.029 0.000 0.904 67 Q CB 1.683 30.437 28.738 0.027 0.000 1.213 67 Q HN 0.461 nan 8.270 nan 0.000 0.428 68 V N -1.053 118.901 119.914 0.067 0.000 2.876 68 V HA 0.636 4.763 4.120 0.011 0.000 0.312 68 V C -0.613 175.575 176.094 0.155 0.000 1.085 68 V CA -1.134 61.220 62.300 0.091 0.000 0.945 68 V CB 2.105 33.984 31.823 0.093 0.000 1.017 68 V HN 0.766 nan 8.190 nan 0.000 0.428 69 D N 2.067 122.539 120.400 0.120 0.000 2.549 69 D HA 0.317 4.964 4.640 0.011 0.000 0.270 69 D C 0.837 177.117 176.300 -0.032 0.000 1.181 69 D CA -0.879 53.193 54.000 0.119 0.000 1.070 69 D CB 0.684 41.524 40.800 0.066 0.000 1.154 69 D HN 0.433 nan 8.370 nan 0.000 0.602 70 F N -0.257 119.389 119.950 -0.507 0.000 2.091 70 F HA -0.217 4.318 4.527 0.014 0.000 0.299 70 F C 2.449 178.118 175.800 -0.219 0.000 1.103 70 F CA 2.219 59.745 58.000 -0.790 0.000 1.228 70 F CB -0.085 38.459 39.000 -0.761 0.000 0.984 70 F HN 0.468 nan 8.300 nan 0.000 0.477 71 Q N 0.076 119.857 119.800 -0.032 0.000 2.096 71 Q HA -0.310 4.036 4.340 0.011 0.000 0.204 71 Q C 2.276 178.200 176.000 -0.128 0.000 0.982 71 Q CA 2.147 57.915 55.803 -0.058 0.000 0.850 71 Q CB -0.351 28.403 28.738 0.026 0.000 0.901 71 Q HN 0.680 nan 8.270 nan 0.000 0.422 72 E N -0.561 119.599 120.200 -0.067 0.000 2.106 72 E HA -0.195 4.161 4.350 0.011 0.000 0.192 72 E C 1.730 178.295 176.600 -0.058 0.000 0.984 72 E CA 1.016 57.389 56.400 -0.045 0.000 0.806 72 E CB -0.352 29.352 29.700 0.006 0.000 0.750 72 E HN 0.454 nan 8.360 nan 0.000 0.458 73 F N 0.983 120.810 119.950 -0.205 0.000 2.091 73 F HA -0.224 4.307 4.527 0.008 0.000 0.299 73 F C 1.960 177.582 175.800 -0.297 0.000 1.103 73 F CA 1.558 59.432 58.000 -0.211 0.000 1.228 73 F CB -0.435 38.433 39.000 -0.221 0.000 0.984 73 F HN 0.149 nan 8.300 nan 0.000 0.477 74 I N 0.076 120.173 120.570 -0.788 0.000 2.439 74 I HA -0.075 4.101 4.170 0.011 0.000 0.251 74 I C 1.530 177.358 176.117 -0.481 0.000 1.139 74 I CA 0.633 61.406 61.300 -0.880 0.000 1.438 74 I CB -0.715 36.809 38.000 -0.794 0.000 1.085 74 I HN 0.075 nan 8.210 nan 0.000 0.427 78 A N 0.488 123.184 122.820 -0.205 0.000 1.902 78 A HA -0.114 4.213 4.320 0.011 0.000 0.217 78 A C 1.915 179.430 177.584 -0.116 0.000 1.181 78 A CA 2.255 54.217 52.037 -0.124 0.000 0.623 78 A CB -0.445 18.494 19.000 -0.103 0.000 0.818 78 A HN 0.560 nan 8.150 nan 0.000 0.443 79 I N -0.161 120.334 120.570 -0.125 0.000 2.127 79 I HA -0.331 3.845 4.170 0.011 0.000 0.241 79 I C 2.987 179.016 176.117 -0.148 0.000 1.075 79 I CA 1.288 62.514 61.300 -0.123 0.000 1.334 79 I CB -0.387 37.552 38.000 -0.102 0.000 1.040 79 I HN 0.360 nan 8.210 nan 0.000 0.405 80 A N 0.698 123.433 122.820 -0.142 0.000 1.902 80 A HA -0.152 4.174 4.320 0.011 0.000 0.217 80 A C 2.334 179.815 177.584 -0.172 0.000 1.181 80 A CA 1.353 53.303 52.037 -0.145 0.000 0.623 80 A CB -0.851 18.079 19.000 -0.117 0.000 0.818 80 A HN 0.379 nan 8.150 nan 0.000 0.443 81 L N -0.634 120.486 121.223 -0.173 0.000 2.042 81 L HA -0.233 4.113 4.340 0.011 0.000 0.210 81 L C 2.701 179.290 176.870 -0.468 0.000 1.076 81 L CA 2.089 56.805 54.840 -0.208 0.000 0.749 81 L CB -0.379 41.634 42.059 -0.076 0.000 0.893 81 L HN 0.507 nan 8.230 nan 0.000 0.432 82 K N 0.173 120.283 120.400 -0.483 0.000 2.057 82 K HA -0.183 4.143 4.320 0.011 0.000 0.207 82 K C 2.075 178.379 176.600 -0.494 0.000 1.049 82 K CA 1.318 57.198 56.287 -0.678 0.000 0.931 82 K CB -0.079 32.215 32.500 -0.344 0.000 0.714 82 K HN 0.271 nan 8.250 nan 0.000 0.440 83 A N 0.857 123.492 122.820 -0.308 0.000 1.972 83 A HA -0.049 4.278 4.320 0.011 0.000 0.219 83 A C 2.104 179.575 177.584 -0.189 0.000 1.169 83 A CA 1.667 53.571 52.037 -0.221 0.000 0.635 83 A CB -0.540 18.360 19.000 -0.168 0.000 0.810 83 A HN 0.457 nan 8.150 nan 0.000 0.446 84 A N -2.351 120.348 122.820 -0.202 0.000 2.259 84 A HA 0.206 4.532 4.320 0.011 0.000 0.208 84 A C 0.905 178.416 177.584 -0.122 0.000 1.201 84 A CA 0.691 52.663 52.037 -0.108 0.000 0.824 84 A CB -0.614 18.335 19.000 -0.085 0.000 0.838 84 A HN 0.679 nan 8.150 nan 0.000 0.485 85 H N -1.925 116.894 119.070 -0.418 0.000 2.713 85 H HA -0.259 4.303 4.556 0.011 0.000 0.311 85 H C -0.491 174.490 175.328 -0.578 0.000 1.175 85 H CA 0.985 56.734 56.048 -0.498 0.000 1.143 85 H CB -2.387 27.179 29.762 -0.327 0.000 1.434 85 H HN 0.766 nan 8.280 nan 0.000 0.418 86 Y N -2.957 117.242 120.300 -0.168 0.000 4.079 86 Y HA -0.321 4.237 4.550 0.013 0.000 0.223 86 Y C 0.761 176.513 175.900 -0.247 0.000 1.155 86 Y CA 1.321 59.310 58.100 -0.185 0.000 1.805 86 Y CB -2.519 35.865 38.460 -0.127 0.000 1.571 86 Y HN 0.646 nan 8.280 nan 0.000 0.654 87 H N -0.188 118.858 119.070 -0.040 0.000 2.761 87 H HA 0.382 4.944 4.556 0.010 0.000 0.284 87 H C 1.221 176.349 175.328 -0.333 0.000 1.105 87 H CA 0.186 56.109 56.048 -0.209 0.000 1.352 87 H CB 0.842 30.609 29.762 0.008 0.000 1.423 87 H HN 0.332 nan 8.280 nan 0.000 0.464 88 T N -0.788 113.477 114.554 -0.481 0.000 3.069 88 T HA 0.020 4.377 4.350 0.011 0.000 0.252 88 T C 0.485 175.074 174.700 -0.185 0.000 1.053 88 T CA -0.453 61.494 62.100 -0.255 0.000 0.964 88 T CB -0.105 68.662 68.868 -0.168 0.000 1.005 88 T HN 0.595 nan 8.240 nan 0.000 0.532 89 H N -0.341 118.768 119.070 0.066 0.000 2.502 89 H HA 0.751 5.314 4.556 0.011 0.000 0.338 89 H C 0.593 175.932 175.328 0.018 0.000 1.155 89 H CA -1.238 54.832 56.048 0.036 0.000 1.237 89 H CB 0.915 30.693 29.762 0.027 0.000 1.534 89 H HN 0.251 nan 8.280 nan 0.000 0.523 90 K N 0.000 120.492 120.400 0.154 0.000 2.780 90 K HA 0.000 4.326 4.320 0.011 0.000 0.191 90 K CA 0.000 56.337 56.287 0.084 0.000 0.838 90 K CB 0.000 32.534 32.500 0.057 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543