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 3nkz_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXERHQHL LSEYQQILTL SEQXLVLATE GNWDALVDLE XTYLKAVEST DATA SEQUENCE ANITISSCSS LXLQDLLREK LRAILDNEIE IKRLLQLRLD RLSDLVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.565 174.600 -0.058 0.000 1.055 -2 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 -2 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 -1 N N 2.430 121.094 118.700 -0.060 0.000 2.036 -1 N HA -0.063 4.678 4.740 0.001 0.000 0.195 -1 N C 1.236 176.666 175.510 -0.133 0.000 1.037 -1 N CA 1.799 54.805 53.050 -0.073 0.000 0.855 -1 N CB -0.764 37.690 38.487 -0.055 0.000 1.033 -1 N HN 1.007 nan 8.380 nan 0.000 0.423 3 R N 1.020 121.508 120.500 -0.020 0.000 2.134 3 R HA -0.175 4.165 4.340 0.001 0.000 0.248 3 R C 1.997 178.393 176.300 0.160 0.000 1.143 3 R CA 2.351 58.480 56.100 0.049 0.000 0.957 3 R CB -0.388 29.895 30.300 -0.028 0.000 0.867 3 R HN 0.366 nan 8.270 nan 0.000 0.441 4 H N -0.496 118.611 119.070 0.061 0.000 2.389 4 H HA -0.087 4.469 4.556 0.000 0.000 0.299 4 H C 2.249 177.609 175.328 0.055 0.000 1.081 4 H CA 0.866 56.942 56.048 0.046 0.000 1.345 4 H CB 0.203 29.980 29.762 0.026 0.000 1.393 4 H HN 0.279 nan 8.280 nan 0.000 0.520 5 Q N 0.327 120.240 119.800 0.189 0.000 2.050 5 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 5 Q C 2.186 178.280 176.000 0.157 0.000 0.980 5 Q CA 1.524 57.410 55.803 0.138 0.000 0.840 5 Q CB -0.669 28.134 28.738 0.108 0.000 0.898 5 Q HN 0.598 nan 8.270 nan 0.000 0.424 6 H N 1.300 120.409 119.070 0.065 0.000 2.290 6 H HA -0.123 4.434 4.556 0.001 0.000 0.298 6 H C 1.947 177.320 175.328 0.076 0.000 1.087 6 H CA 1.590 57.671 56.048 0.054 0.000 1.291 6 H CB -0.373 29.413 29.762 0.039 0.000 1.369 6 H HN 0.156 nan 8.280 nan 0.000 0.492 7 L N -0.110 121.117 121.223 0.006 0.000 2.012 7 L HA -0.102 4.239 4.340 0.001 0.000 0.210 7 L C 2.396 179.307 176.870 0.068 0.000 1.073 7 L CA 1.743 56.577 54.840 -0.009 0.000 0.748 7 L CB -1.106 41.007 42.059 0.088 0.000 0.891 7 L HN 0.452 nan 8.230 nan 0.000 0.431 8 L N -0.891 120.374 121.223 0.071 0.000 2.017 8 L HA -0.188 4.153 4.340 0.001 0.000 0.208 8 L C 2.771 179.686 176.870 0.076 0.000 1.073 8 L CA 2.253 57.135 54.840 0.070 0.000 0.745 8 L CB -1.193 40.895 42.059 0.049 0.000 0.894 8 L HN 0.531 nan 8.230 nan 0.000 0.432 9 S N -0.895 114.836 115.700 0.052 0.000 2.365 9 S HA -0.233 4.237 4.470 0.001 0.000 0.225 9 S C 1.924 176.528 174.600 0.006 0.000 1.039 9 S CA 1.466 59.691 58.200 0.042 0.000 1.033 9 S CB -0.550 62.691 63.200 0.069 0.000 0.887 9 S HN 0.608 nan 8.310 nan 0.000 0.447 10 E N 0.217 120.377 120.200 -0.066 0.000 2.038 10 E HA -0.137 4.214 4.350 0.001 0.000 0.195 10 E C 1.919 178.445 176.600 -0.123 0.000 1.000 10 E CA 1.527 57.841 56.400 -0.143 0.000 0.803 10 E CB -0.689 28.839 29.700 -0.287 0.000 0.750 10 E HN 0.773 nan 8.360 nan 0.000 0.448 11 Y N 1.560 121.812 120.300 -0.079 0.000 2.224 11 Y HA -0.169 4.381 4.550 0.001 0.000 0.289 11 Y C 2.667 178.552 175.900 -0.026 0.000 1.146 11 Y CA 1.415 59.484 58.100 -0.051 0.000 1.182 11 Y CB -0.102 38.331 38.460 -0.045 0.000 0.983 11 Y HN 0.131 nan 8.280 nan 0.000 0.524 12 Q N -0.250 119.626 119.800 0.126 0.000 2.061 12 Q HA -0.279 4.062 4.340 0.001 0.000 0.204 12 Q C 2.190 178.218 176.000 0.046 0.000 0.984 12 Q CA 1.885 57.734 55.803 0.077 0.000 0.846 12 Q CB -0.213 28.559 28.738 0.057 0.000 0.902 12 Q HN 0.601 nan 8.270 nan 0.000 0.421 13 Q N 0.129 119.939 119.800 0.016 0.000 2.084 13 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 13 Q C 2.128 178.132 176.000 0.007 0.000 0.978 13 Q CA 1.153 56.959 55.803 0.005 0.000 0.844 13 Q CB -0.104 28.622 28.738 -0.020 0.000 0.898 13 Q HN 0.436 nan 8.270 nan 0.000 0.426 14 I N 0.309 120.855 120.570 -0.040 0.000 2.179 14 I HA -0.272 3.899 4.170 0.001 0.000 0.242 14 I C 2.288 178.461 176.117 0.094 0.000 1.088 14 I CA 0.702 61.979 61.300 -0.039 0.000 1.357 14 I CB -0.270 37.607 38.000 -0.205 0.000 1.051 14 I HN 0.223 nan 8.210 nan 0.000 0.409 15 L N 0.497 121.772 121.223 0.087 0.000 2.046 15 L HA -0.163 4.177 4.340 0.001 0.000 0.208 15 L C 2.483 179.403 176.870 0.083 0.000 1.077 15 L CA 2.089 56.991 54.840 0.104 0.000 0.747 15 L CB -0.994 41.125 42.059 0.100 0.000 0.896 15 L HN 0.147 nan 8.230 nan 0.000 0.432 16 T N 0.056 114.650 114.554 0.067 0.000 2.635 16 T HA -0.237 4.114 4.350 0.001 0.000 0.267 16 T C 1.974 176.707 174.700 0.055 0.000 1.040 16 T CA 2.128 64.258 62.100 0.050 0.000 1.156 16 T CB -0.436 68.456 68.868 0.040 0.000 0.863 16 T HN 0.315 nan 8.240 nan 0.000 0.430 17 L N 0.969 122.245 121.223 0.088 0.000 2.079 17 L HA -0.129 4.212 4.340 0.001 0.000 0.210 17 L C 2.863 179.774 176.870 0.067 0.000 1.081 17 L CA 1.355 56.260 54.840 0.108 0.000 0.752 17 L CB -0.571 41.616 42.059 0.214 0.000 0.896 17 L HN 0.324 nan 8.230 nan 0.000 0.433 18 S N -0.271 115.497 115.700 0.112 0.000 2.382 18 S HA -0.206 4.265 4.470 0.001 0.000 0.228 18 S C 1.793 176.386 174.600 -0.011 0.000 1.027 18 S CA 1.483 59.697 58.200 0.023 0.000 0.991 18 S CB -0.095 63.181 63.200 0.127 0.000 0.823 18 S HN 0.478 nan 8.310 nan 0.000 0.469 19 E N 0.407 120.615 120.200 0.013 0.000 2.107 19 E HA -0.017 4.334 4.350 0.001 0.000 0.191 19 E C 1.137 177.722 176.600 -0.025 0.000 0.982 19 E CA 0.543 56.941 56.400 -0.003 0.000 0.809 19 E CB -0.010 29.695 29.700 0.009 0.000 0.756 19 E HN 0.547 nan 8.360 nan 0.000 0.459 23 V N -0.453 119.406 119.914 -0.091 0.000 2.515 23 V HA -0.117 4.004 4.120 0.001 0.000 0.250 23 V C 2.172 178.176 176.094 -0.150 0.000 1.058 23 V CA 1.997 64.238 62.300 -0.098 0.000 1.064 23 V CB -0.926 30.854 31.823 -0.072 0.000 0.675 23 V HN 0.437 nan 8.190 nan 0.000 0.461 24 L N 0.492 121.612 121.223 -0.172 0.000 2.046 24 L HA -0.090 4.251 4.340 0.001 0.000 0.208 24 L C 3.018 179.634 176.870 -0.422 0.000 1.077 24 L CA 1.818 56.512 54.840 -0.243 0.000 0.747 24 L CB -0.778 41.158 42.059 -0.204 0.000 0.896 24 L HN 0.469 nan 8.230 nan 0.000 0.432 25 A N -0.791 121.777 122.820 -0.420 0.000 1.930 25 A HA -0.176 4.145 4.320 0.001 0.000 0.217 25 A C 2.279 179.574 177.584 -0.482 0.000 1.175 25 A CA 2.129 53.773 52.037 -0.657 0.000 0.627 25 A CB -0.761 18.081 19.000 -0.263 0.000 0.815 25 A HN 0.389 nan 8.150 nan 0.000 0.443 26 T N 0.039 114.444 114.554 -0.248 0.000 2.867 26 T HA -0.086 4.265 4.350 0.001 0.000 0.268 26 T C 1.355 175.969 174.700 -0.143 0.000 1.057 26 T CA 1.636 63.656 62.100 -0.135 0.000 1.136 26 T CB -0.149 68.669 68.868 -0.084 0.000 0.874 26 T HN 0.674 nan 8.240 nan 0.000 0.466 27 E N 0.081 120.160 120.200 -0.202 0.000 2.476 27 E HA 0.348 4.699 4.350 0.001 0.000 0.196 27 E C 0.829 177.295 176.600 -0.223 0.000 1.029 27 E CA -0.233 56.070 56.400 -0.161 0.000 0.896 27 E CB 0.476 30.101 29.700 -0.126 0.000 1.012 27 E HN 0.415 nan 8.360 nan 0.000 0.475 28 G N 2.330 110.873 108.800 -0.428 0.000 2.353 28 G HA2 -0.292 3.669 3.960 0.001 0.000 0.294 28 G HA3 -0.292 3.669 3.960 0.001 0.000 0.294 28 G C -0.364 174.172 174.900 -0.607 0.000 1.077 28 G CA -0.039 44.689 45.100 -0.621 0.000 1.098 28 G HN 0.278 nan 8.290 nan 0.000 0.511 29 N N -0.297 117.989 118.700 -0.691 0.000 3.040 29 N HA 0.392 5.133 4.740 0.001 0.000 0.305 29 N C 1.098 176.415 175.510 -0.322 0.000 1.611 29 N CA -0.802 52.027 53.050 -0.369 0.000 1.049 29 N CB 0.106 38.459 38.487 -0.223 0.000 1.342 29 N HN 0.568 nan 8.380 nan 0.000 0.497 30 W N 0.358 121.648 121.300 -0.016 0.000 2.632 30 W HA -0.128 4.532 4.660 0.001 0.000 0.248 30 W C 1.869 178.379 176.519 -0.016 0.000 1.259 30 W CA 0.005 57.340 57.345 -0.018 0.000 1.288 30 W CB -0.104 29.346 29.460 -0.016 0.000 1.136 30 W HN 0.436 nan 8.180 nan 0.000 0.640 31 D N 0.780 121.254 120.400 0.123 0.000 2.077 31 D HA -0.177 4.464 4.640 0.001 0.000 0.197 31 D C 2.058 178.380 176.300 0.037 0.000 0.983 31 D CA 1.713 55.757 54.000 0.073 0.000 0.841 31 D CB -1.124 39.701 40.800 0.042 0.000 0.992 31 D HN 0.096 nan 8.370 nan 0.000 0.450 32 A N 0.190 123.008 122.820 -0.005 0.000 2.259 32 A HA -0.014 4.307 4.320 0.001 0.000 0.212 32 A C 2.189 179.765 177.584 -0.013 0.000 1.178 32 A CA 0.373 52.400 52.037 -0.017 0.000 0.734 32 A CB -0.628 18.347 19.000 -0.042 0.000 0.774 32 A HN 0.353 nan 8.150 nan 0.000 0.481 33 L N -0.950 120.278 121.223 0.009 0.000 2.200 33 L HA 0.001 4.341 4.340 0.001 0.000 0.200 33 L C 2.516 179.403 176.870 0.028 0.000 1.072 33 L CA 1.783 56.632 54.840 0.015 0.000 0.787 33 L CB -0.652 41.450 42.059 0.072 0.000 0.957 33 L HN 0.326 nan 8.230 nan 0.000 0.459 34 V N -0.127 119.817 119.914 0.050 0.000 2.594 34 V HA -0.254 3.867 4.120 0.001 0.000 0.253 34 V C 2.194 178.308 176.094 0.033 0.000 1.069 34 V CA 2.214 64.540 62.300 0.043 0.000 1.082 34 V CB -0.289 31.562 31.823 0.046 0.000 0.680 34 V HN 0.468 nan 8.190 nan 0.000 0.469 35 D N -0.099 120.316 120.400 0.027 0.000 2.085 35 D HA -0.108 4.533 4.640 0.001 0.000 0.199 35 D C 2.079 178.396 176.300 0.028 0.000 0.981 35 D CA 1.809 55.823 54.000 0.024 0.000 0.834 35 D CB -0.187 40.623 40.800 0.017 0.000 0.992 35 D HN 0.502 nan 8.370 nan 0.000 0.457 36 L N 0.637 121.871 121.223 0.018 0.000 2.263 36 L HA -0.130 4.210 4.340 0.001 0.000 0.216 36 L C 1.556 178.457 176.870 0.051 0.000 1.111 36 L CA 0.607 55.462 54.840 0.023 0.000 0.773 36 L CB -0.468 41.585 42.059 -0.009 0.000 0.906 36 L HN 0.110 nan 8.230 nan 0.000 0.439 40 Y N 2.850 123.144 120.300 -0.010 0.000 2.184 40 Y HA 0.265 4.816 4.550 0.001 0.000 0.290 40 Y C 1.894 177.779 175.900 -0.025 0.000 1.129 40 Y CA 1.105 59.194 58.100 -0.018 0.000 1.144 40 Y CB -0.323 38.131 38.460 -0.011 0.000 0.995 40 Y HN 0.154 nan 8.280 nan 0.000 0.513 41 L N 0.249 121.503 121.223 0.051 0.000 2.131 41 L HA -0.223 4.118 4.340 0.001 0.000 0.210 41 L C 2.256 179.064 176.870 -0.103 0.000 1.092 41 L CA 1.634 56.437 54.840 -0.061 0.000 0.759 41 L CB -0.448 41.643 42.059 0.054 0.000 0.903 41 L HN 0.198 nan 8.230 nan 0.000 0.435 42 K N -0.030 120.337 120.400 -0.054 0.000 2.097 42 K HA -0.095 4.225 4.320 0.001 0.000 0.205 42 K C 2.179 178.724 176.600 -0.091 0.000 1.050 42 K CA 1.311 57.567 56.287 -0.052 0.000 0.938 42 K CB -0.245 32.245 32.500 -0.016 0.000 0.718 42 K HN 0.264 nan 8.250 nan 0.000 0.442 43 A N 0.448 123.189 122.820 -0.131 0.000 1.930 43 A HA -0.089 4.231 4.320 0.001 0.000 0.217 43 A C 2.284 179.721 177.584 -0.246 0.000 1.175 43 A CA 1.202 53.139 52.037 -0.167 0.000 0.627 43 A CB -0.563 18.339 19.000 -0.164 0.000 0.815 43 A HN 0.060 nan 8.150 nan 0.000 0.443 44 V N 0.020 119.735 119.914 -0.332 0.000 2.261 44 V HA -0.308 3.813 4.120 0.001 0.000 0.246 44 V C 2.512 178.484 176.094 -0.205 0.000 1.047 44 V CA 2.432 64.533 62.300 -0.332 0.000 1.015 44 V CB -0.761 30.835 31.823 -0.379 0.000 0.642 44 V HN 0.801 nan 8.190 nan 0.000 0.446 45 E N 0.125 120.236 120.200 -0.147 0.000 2.086 45 E HA -0.335 4.016 4.350 0.001 0.000 0.205 45 E C 2.384 178.937 176.600 -0.078 0.000 1.027 45 E CA 2.098 58.445 56.400 -0.089 0.000 0.830 45 E CB -0.380 29.285 29.700 -0.059 0.000 0.751 45 E HN 0.532 nan 8.360 nan 0.000 0.456 46 S N -1.185 114.466 115.700 -0.082 0.000 2.383 46 S HA -0.153 4.318 4.470 0.001 0.000 0.229 46 S C 1.921 176.481 174.600 -0.068 0.000 1.030 46 S CA 1.942 60.113 58.200 -0.048 0.000 1.002 46 S CB -0.461 62.718 63.200 -0.035 0.000 0.829 46 S HN 0.434 nan 8.310 nan 0.000 0.467 47 T N 1.587 116.054 114.554 -0.146 0.000 2.942 47 T HA 0.251 4.602 4.350 0.001 0.000 0.265 47 T C 2.136 176.771 174.700 -0.108 0.000 1.062 47 T CA 0.937 62.928 62.100 -0.181 0.000 1.139 47 T CB -0.586 68.081 68.868 -0.336 0.000 0.883 47 T HN 0.510 nan 8.240 nan 0.000 0.468 48 A N 2.444 125.204 122.820 -0.100 0.000 1.972 48 A HA -0.121 4.200 4.320 0.001 0.000 0.219 48 A C 2.233 179.804 177.584 -0.022 0.000 1.169 48 A CA 1.177 53.181 52.037 -0.055 0.000 0.635 48 A CB -0.571 18.395 19.000 -0.057 0.000 0.810 48 A HN 0.339 nan 8.150 nan 0.000 0.446 49 N N 0.119 118.809 118.700 -0.018 0.000 2.381 49 N HA -0.065 4.675 4.740 0.001 0.000 0.182 49 N C 1.566 177.092 175.510 0.027 0.000 1.025 49 N CA 0.957 54.011 53.050 0.007 0.000 0.888 49 N CB -0.336 38.159 38.487 0.012 0.000 0.965 49 N HN 0.600 nan 8.380 nan 0.000 0.438 50 I N 0.710 121.299 120.570 0.031 0.000 2.127 50 I HA -0.289 3.882 4.170 0.001 0.000 0.241 50 I C 1.932 178.076 176.117 0.046 0.000 1.075 50 I CA 1.238 62.572 61.300 0.058 0.000 1.334 50 I CB -0.707 37.321 38.000 0.046 0.000 1.040 50 I HN 0.110 nan 8.210 nan 0.000 0.405 51 T N 1.265 115.839 114.554 0.033 0.000 2.746 51 T HA -0.099 4.252 4.350 0.001 0.000 0.267 51 T C 1.934 176.649 174.700 0.024 0.000 1.039 51 T CA 1.300 63.419 62.100 0.031 0.000 1.142 51 T CB -0.285 68.599 68.868 0.027 0.000 0.866 51 T HN 0.238 nan 8.240 nan 0.000 0.444 52 I N 1.264 121.845 120.570 0.018 0.000 2.142 52 I HA -0.171 4.000 4.170 0.001 0.000 0.240 52 I C 2.655 178.781 176.117 0.016 0.000 1.078 52 I CA 1.087 62.395 61.300 0.014 0.000 1.343 52 I CB -0.464 37.541 38.000 0.009 0.000 1.046 52 I HN 0.180 nan 8.210 nan 0.000 0.405 53 S N 0.597 116.309 115.700 0.021 0.000 2.419 53 S HA -0.124 4.347 4.470 0.001 0.000 0.233 53 S C 1.911 176.523 174.600 0.020 0.000 1.016 53 S CA 1.543 59.755 58.200 0.020 0.000 0.974 53 S CB -0.282 62.933 63.200 0.025 0.000 0.786 53 S HN 0.597 nan 8.310 nan 0.000 0.492 54 S N -0.447 115.267 115.700 0.024 0.000 2.593 54 S HA 0.127 4.598 4.470 0.001 0.000 0.217 54 S C 0.620 175.231 174.600 0.018 0.000 0.966 54 S CA -0.424 57.790 58.200 0.023 0.000 0.914 54 S CB -0.751 62.468 63.200 0.030 0.000 0.776 54 S HN 0.505 nan 8.310 nan 0.000 0.523 55 C N 3.714 123.024 119.300 0.016 0.000 2.499 55 C HA 0.552 5.013 4.460 0.001 0.000 0.386 55 C C 2.266 177.261 174.990 0.010 0.000 1.293 55 C CA 0.080 59.105 59.018 0.013 0.000 1.884 55 C CB -0.180 27.567 27.740 0.012 0.000 2.509 55 C HN 0.680 nan 8.230 nan 0.000 0.566 56 S N 3.912 119.618 115.700 0.009 0.000 2.382 56 S HA -0.104 4.366 4.470 0.001 0.000 0.228 56 S C 1.068 175.671 174.600 0.005 0.000 1.027 56 S CA 1.290 59.494 58.200 0.007 0.000 0.991 56 S CB -0.442 62.762 63.200 0.006 0.000 0.823 56 S HN 1.035 nan 8.310 nan 0.000 0.469 57 S N 1.531 117.235 115.700 0.006 0.000 2.465 57 S HA 0.409 4.879 4.470 0.001 0.000 0.280 57 S C 0.049 174.652 174.600 0.005 0.000 1.232 57 S CA -0.822 57.380 58.200 0.005 0.000 1.066 57 S CB -0.471 62.732 63.200 0.005 0.000 0.929 57 S HN 0.410 nan 8.310 nan 0.000 0.494 61 Q N 0.241 120.044 119.800 0.005 0.000 2.112 61 Q HA -0.220 4.121 4.340 0.001 0.000 0.206 61 Q C 0.870 176.872 176.000 0.004 0.000 0.987 61 Q CA 2.158 57.964 55.803 0.005 0.000 0.858 61 Q CB -0.012 28.729 28.738 0.005 0.000 0.905 61 Q HN 0.566 nan 8.270 nan 0.000 0.420 62 D N 0.239 120.641 120.400 0.003 0.000 2.123 62 D HA -0.119 4.522 4.640 0.001 0.000 0.200 62 D C 1.851 178.152 176.300 0.002 0.000 0.976 62 D CA 0.516 54.517 54.000 0.002 0.000 0.831 62 D CB -0.196 40.605 40.800 0.002 0.000 0.974 62 D HN 0.086 nan 8.370 nan 0.000 0.469 63 L N 1.034 122.258 121.223 0.002 0.000 1.989 63 L HA -0.132 4.208 4.340 0.001 0.000 0.211 63 L C 2.241 179.112 176.870 0.002 0.000 1.071 63 L CA 1.471 56.312 54.840 0.002 0.000 0.749 63 L CB -0.855 41.205 42.059 0.003 0.000 0.890 63 L HN 0.020 nan 8.230 nan 0.000 0.431 64 L N -1.027 120.197 121.223 0.002 0.000 2.046 64 L HA -0.223 4.118 4.340 0.001 0.000 0.208 64 L C 2.746 179.616 176.870 0.000 0.000 1.077 64 L CA 1.327 56.169 54.840 0.002 0.000 0.747 64 L CB -0.643 41.418 42.059 0.003 0.000 0.896 64 L HN 0.249 nan 8.230 nan 0.000 0.432 65 R N 0.194 120.694 120.500 0.001 0.000 2.091 65 R HA -0.185 4.155 4.340 0.001 0.000 0.238 65 R C 2.178 178.478 176.300 -0.001 0.000 1.136 65 R CA 1.569 57.669 56.100 -0.001 0.000 0.959 65 R CB -0.388 29.912 30.300 0.000 0.000 0.856 65 R HN 0.505 nan 8.270 nan 0.000 0.437 66 E N 0.709 120.909 120.200 0.000 0.000 2.051 66 E HA -0.181 4.169 4.350 0.001 0.000 0.192 66 E C 1.983 178.583 176.600 0.000 0.000 0.991 66 E CA 1.218 57.619 56.400 0.000 0.000 0.799 66 E CB 0.036 29.736 29.700 0.001 0.000 0.748 66 E HN 0.309 nan 8.360 nan 0.000 0.449 67 K N 0.421 120.821 120.400 0.000 0.000 2.097 67 K HA -0.135 4.185 4.320 0.001 0.000 0.205 67 K C 2.246 178.845 176.600 -0.001 0.000 1.050 67 K CA 0.645 56.932 56.287 0.000 0.000 0.938 67 K CB -0.175 32.326 32.500 0.001 0.000 0.718 67 K HN 0.046 nan 8.250 nan 0.000 0.442 68 L N 1.964 123.185 121.223 -0.003 0.000 2.017 68 L HA -0.163 4.177 4.340 0.001 0.000 0.208 68 L C 2.419 179.285 176.870 -0.007 0.000 1.073 68 L CA 1.700 56.535 54.840 -0.007 0.000 0.745 68 L CB -0.524 41.528 42.059 -0.011 0.000 0.894 68 L HN 0.062 nan 8.230 nan 0.000 0.432 69 R N -0.387 120.110 120.500 -0.005 0.000 2.081 69 R HA -0.140 4.200 4.340 0.001 0.000 0.235 69 R C 2.031 178.331 176.300 -0.000 0.000 1.131 69 R CA 1.457 57.555 56.100 -0.003 0.000 0.960 69 R CB -0.389 29.910 30.300 -0.002 0.000 0.856 69 R HN 0.513 nan 8.270 nan 0.000 0.436 70 A N 1.319 124.139 122.820 0.000 0.000 1.898 70 A HA -0.089 4.232 4.320 0.001 0.000 0.216 70 A C 2.231 179.817 177.584 0.003 0.000 1.181 70 A CA 1.214 53.252 52.037 0.002 0.000 0.620 70 A CB -0.443 18.558 19.000 0.002 0.000 0.819 70 A HN 0.343 nan 8.150 nan 0.000 0.442 71 I N -0.189 120.383 120.570 0.002 0.000 2.163 71 I HA -0.292 3.878 4.170 0.001 0.000 0.243 71 I C 2.285 178.406 176.117 0.007 0.000 1.085 71 I CA 1.318 62.620 61.300 0.004 0.000 1.347 71 I CB -0.370 37.631 38.000 0.002 0.000 1.044 71 I HN 0.284 nan 8.210 nan 0.000 0.408 72 L N 0.120 121.344 121.223 0.003 0.000 2.201 72 L HA -0.195 4.146 4.340 0.001 0.000 0.212 72 L C 1.837 178.715 176.870 0.013 0.000 1.105 72 L CA 0.989 55.833 54.840 0.006 0.000 0.775 72 L CB -0.583 41.475 42.059 -0.002 0.000 0.913 72 L HN 0.269 nan 8.230 nan 0.000 0.440 73 D N -0.658 119.747 120.400 0.010 0.000 2.213 73 D HA -0.091 4.550 4.640 0.001 0.000 0.205 73 D C 1.907 178.214 176.300 0.012 0.000 0.961 73 D CA 0.595 54.602 54.000 0.011 0.000 0.853 73 D CB -0.198 40.606 40.800 0.007 0.000 0.967 73 D HN 0.202 nan 8.370 nan 0.000 0.496 74 N N 0.974 119.681 118.700 0.011 0.000 2.120 74 N HA -0.156 4.584 4.740 0.001 0.000 0.188 74 N C 1.715 177.234 175.510 0.015 0.000 1.024 74 N CA 0.811 53.868 53.050 0.011 0.000 0.852 74 N CB -0.255 38.237 38.487 0.009 0.000 1.003 74 N HN 0.255 nan 8.380 nan 0.000 0.424 75 E N 0.896 121.108 120.200 0.021 0.000 2.077 75 E HA -0.030 4.321 4.350 0.001 0.000 0.193 75 E C 1.917 178.535 176.600 0.031 0.000 0.989 75 E CA 0.834 57.252 56.400 0.030 0.000 0.800 75 E CB -0.197 29.528 29.700 0.042 0.000 0.746 75 E HN 0.321 nan 8.360 nan 0.000 0.452 76 I N 0.371 120.959 120.570 0.030 0.000 2.142 76 I HA -0.243 3.927 4.170 0.001 0.000 0.240 76 I C 2.486 178.614 176.117 0.020 0.000 1.078 76 I CA 1.527 62.844 61.300 0.028 0.000 1.343 76 I CB -0.364 37.652 38.000 0.026 0.000 1.046 76 I HN 0.190 nan 8.210 nan 0.000 0.405 77 E N 1.662 121.871 120.200 0.015 0.000 2.058 77 E HA -0.228 4.122 4.350 0.001 0.000 0.194 77 E C 2.044 178.648 176.600 0.007 0.000 0.997 77 E CA 1.659 58.065 56.400 0.010 0.000 0.801 77 E CB -0.368 29.336 29.700 0.008 0.000 0.746 77 E HN 0.438 nan 8.360 nan 0.000 0.450 78 I N 0.313 120.888 120.570 0.009 0.000 2.151 78 I HA -0.350 3.821 4.170 0.001 0.000 0.243 78 I C 2.309 178.428 176.117 0.003 0.000 1.080 78 I CA 1.702 63.005 61.300 0.006 0.000 1.339 78 I CB -0.226 37.779 38.000 0.009 0.000 1.039 78 I HN 0.135 nan 8.210 nan 0.000 0.409 79 K N 0.069 120.475 120.400 0.010 0.000 2.062 79 K HA -0.163 4.157 4.320 0.001 0.000 0.205 79 K C 2.213 178.816 176.600 0.005 0.000 1.051 79 K CA 0.901 57.193 56.287 0.009 0.000 0.941 79 K CB -0.287 32.226 32.500 0.022 0.000 0.719 79 K HN 0.254 nan 8.250 nan 0.000 0.440 80 R N 1.187 121.692 120.500 0.009 0.000 2.105 80 R HA -0.147 4.193 4.340 0.001 0.000 0.239 80 R C 1.838 178.137 176.300 -0.002 0.000 1.135 80 R CA 1.187 57.291 56.100 0.006 0.000 0.967 80 R CB -0.167 30.137 30.300 0.008 0.000 0.861 80 R HN 0.067 nan 8.270 nan 0.000 0.442 81 L N 0.803 122.023 121.223 -0.004 0.000 2.551 81 L HA -0.019 4.322 4.340 0.001 0.000 0.228 81 L C 1.613 178.472 176.870 -0.019 0.000 1.153 81 L CA 0.895 55.729 54.840 -0.010 0.000 0.851 81 L CB 0.025 42.080 42.059 -0.008 0.000 0.959 81 L HN 0.283 nan 8.230 nan 0.000 0.451 82 L N -2.144 119.066 121.223 -0.022 0.000 2.467 82 L HA 0.105 4.446 4.340 0.001 0.000 0.213 82 L C 2.203 179.042 176.870 -0.052 0.000 1.053 82 L CA 1.040 55.856 54.840 -0.039 0.000 0.847 82 L CB -0.393 41.642 42.059 -0.040 0.000 1.075 82 L HN 0.133 nan 8.230 nan 0.000 0.479 83 Q N -0.366 119.412 119.800 -0.036 0.000 2.096 83 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 83 Q C 2.111 178.090 176.000 -0.036 0.000 0.982 83 Q CA 1.985 57.768 55.803 -0.035 0.000 0.850 83 Q CB -0.505 28.230 28.738 -0.006 0.000 0.901 83 Q HN 0.445 nan 8.270 nan 0.000 0.422 84 L N 0.844 122.052 121.223 -0.025 0.000 1.990 84 L HA -0.270 4.071 4.340 0.001 0.000 0.213 84 L C 2.206 179.057 176.870 -0.032 0.000 1.072 84 L CA 2.699 57.526 54.840 -0.022 0.000 0.755 84 L CB -0.776 41.273 42.059 -0.016 0.000 0.889 84 L HN 0.320 nan 8.230 nan 0.000 0.432 85 R N 0.436 120.912 120.500 -0.040 0.000 2.090 85 R HA -0.158 4.182 4.340 0.001 0.000 0.228 85 R C 2.313 178.574 176.300 -0.065 0.000 1.110 85 R CA 1.821 57.892 56.100 -0.047 0.000 0.973 85 R CB -1.144 29.129 30.300 -0.046 0.000 0.869 85 R HN 0.442 nan 8.270 nan 0.000 0.440 86 L N 0.575 121.745 121.223 -0.088 0.000 2.056 86 L HA -0.066 4.275 4.340 0.001 0.000 0.207 86 L C 1.047 177.858 176.870 -0.099 0.000 1.078 86 L CA 2.048 56.811 54.840 -0.128 0.000 0.749 86 L CB -0.396 41.546 42.059 -0.196 0.000 0.901 86 L HN 0.139 nan 8.230 nan 0.000 0.433 87 D N -0.410 119.949 120.400 -0.068 0.000 2.149 87 D HA -0.164 4.476 4.640 0.001 0.000 0.201 87 D C 2.231 178.511 176.300 -0.033 0.000 0.972 87 D CA 1.165 55.140 54.000 -0.041 0.000 0.835 87 D CB -0.192 40.596 40.800 -0.021 0.000 0.966 87 D HN 0.358 nan 8.370 nan 0.000 0.476 88 R N 0.102 120.582 120.500 -0.033 0.000 2.127 88 R HA -0.144 4.196 4.340 0.001 0.000 0.238 88 R C 1.794 178.076 176.300 -0.029 0.000 1.134 88 R CA 0.932 57.016 56.100 -0.027 0.000 0.975 88 R CB -0.149 30.135 30.300 -0.026 0.000 0.865 88 R HN 0.069 nan 8.270 nan 0.000 0.447 89 L N 0.269 121.468 121.223 -0.040 0.000 1.993 89 L HA -0.078 4.263 4.340 0.001 0.000 0.206 89 L C 2.348 179.197 176.870 -0.034 0.000 1.074 89 L CA 2.098 56.914 54.840 -0.040 0.000 0.746 89 L CB -0.784 41.242 42.059 -0.054 0.000 0.896 89 L HN 0.262 nan 8.230 nan 0.000 0.435 90 S N -1.584 114.092 115.700 -0.040 0.000 2.584 90 S HA -0.124 4.347 4.470 0.001 0.000 0.240 90 S C 1.282 175.875 174.600 -0.012 0.000 0.975 90 S CA 1.018 59.202 58.200 -0.027 0.000 0.949 90 S CB -0.430 62.752 63.200 -0.030 0.000 0.761 90 S HN 0.379 nan 8.310 nan 0.000 0.536 91 D N 1.160 121.552 120.400 -0.013 0.000 2.468 91 D HA 0.132 4.773 4.640 0.001 0.000 0.243 91 D C 1.814 178.110 176.300 -0.007 0.000 0.994 91 D CA 0.486 54.482 54.000 -0.007 0.000 0.932 91 D CB -0.623 40.173 40.800 -0.007 0.000 1.078 91 D HN 0.310 nan 8.370 nan 0.000 0.473 92 L N 1.464 122.681 121.223 -0.010 0.000 2.123 92 L HA -0.216 4.125 4.340 0.001 0.000 0.217 92 L C 2.022 178.888 176.870 -0.007 0.000 1.081 92 L CA 1.898 56.733 54.840 -0.009 0.000 0.772 92 L CB -0.985 41.067 42.059 -0.012 0.000 0.890 92 L HN 0.084 nan 8.230 nan 0.000 0.437 93 V N -1.873 118.036 119.914 -0.007 0.000 2.265 93 V HA 0.348 4.469 4.120 0.001 0.000 0.224 93 V C 1.313 177.406 176.094 -0.001 0.000 1.023 93 V CA 0.876 63.173 62.300 -0.005 0.000 1.011 93 V CB -1.606 30.213 31.823 -0.006 0.000 0.651 93 V HN 0.539 nan 8.190 nan 0.000 0.466 94 G N 0.000 108.801 108.800 0.001 0.000 5.446 94 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 94 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 94 G CA 0.000 45.102 45.100 0.003 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925