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 1bgs_1_G DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 2 K N 1.372 121.775 120.400 0.005 0.000 2.613 2 K HA 0.537 4.857 4.320 0.001 0.000 0.248 2 K C -1.792 174.803 176.600 -0.009 0.000 0.959 2 K CA -0.229 56.061 56.287 0.004 0.000 0.855 2 K CB 1.714 34.215 32.500 0.002 0.000 1.143 2 K HN 0.557 nan 8.250 nan 0.000 0.437 3 A N 2.978 125.791 122.820 -0.012 0.000 2.306 3 A HA 0.700 5.020 4.320 0.001 0.000 0.314 3 A C -0.789 176.759 177.584 -0.059 0.000 1.164 3 A CA -0.573 51.441 52.037 -0.039 0.000 0.822 3 A CB 1.198 20.177 19.000 -0.035 0.000 1.130 3 A HN 0.340 nan 8.150 nan 0.000 0.496 4 V N 3.632 123.499 119.914 -0.079 0.000 2.525 4 V HA 0.359 4.480 4.120 0.001 0.000 0.299 4 V C -0.595 175.414 176.094 -0.142 0.000 1.034 4 V CA -0.133 62.118 62.300 -0.081 0.000 0.863 4 V CB 1.414 33.210 31.823 -0.046 0.000 0.999 4 V HN 0.759 nan 8.190 nan 0.000 0.423 5 I N 4.754 125.197 120.570 -0.211 0.000 2.377 5 I HA 0.463 4.633 4.170 0.001 0.000 0.293 5 I C -0.134 175.899 176.117 -0.141 0.000 0.987 5 I CA -0.499 60.606 61.300 -0.324 0.000 1.185 5 I CB 1.588 39.081 38.000 -0.845 0.000 1.341 5 I HN 0.503 nan 8.210 nan 0.000 0.455 6 N N 5.156 123.804 118.700 -0.086 0.000 2.609 6 N HA 0.159 4.900 4.740 0.001 0.000 0.234 6 N C 0.960 176.484 175.510 0.024 0.000 1.001 6 N CA -0.083 52.968 53.050 0.001 0.000 0.926 6 N CB 2.026 40.510 38.487 -0.005 0.000 1.130 6 N HN 0.904 nan 8.380 nan 0.000 0.510 7 G N 1.552 110.424 108.800 0.121 0.000 2.470 7 G HA2 -0.250 3.710 3.960 0.001 0.000 0.220 7 G HA3 -0.250 3.710 3.960 0.001 0.000 0.220 7 G C 1.227 176.175 174.900 0.080 0.000 1.121 7 G CA 0.591 45.793 45.100 0.170 0.000 0.766 7 G HN 0.546 nan 8.290 nan 0.000 0.553 8 E N 0.489 120.722 120.200 0.055 0.000 2.478 8 E HA -0.014 4.337 4.350 0.001 0.000 0.194 8 E C 1.779 178.389 176.600 0.017 0.000 1.045 8 E CA 0.364 56.782 56.400 0.032 0.000 0.868 8 E CB -0.289 29.429 29.700 0.030 0.000 0.885 8 E HN 0.527 nan 8.360 nan 0.000 0.505 9 Q N -0.021 119.786 119.800 0.012 0.000 2.354 9 Q HA 0.135 4.475 4.340 0.001 0.000 0.203 9 Q C 0.010 176.008 176.000 -0.003 0.000 0.933 9 Q CA -0.045 55.758 55.803 0.000 0.000 0.901 9 Q CB 0.391 29.123 28.738 -0.010 0.000 1.007 9 Q HN 0.185 nan 8.270 nan 0.000 0.495 10 I N 1.569 122.138 120.570 -0.002 0.000 2.421 10 I HA -0.047 4.123 4.170 0.001 0.000 0.291 10 I C 1.119 177.237 176.117 0.002 0.000 1.089 10 I CA 0.583 61.880 61.300 -0.005 0.000 1.354 10 I CB 0.559 38.557 38.000 -0.003 0.000 1.413 10 I HN -0.040 nan 8.210 nan 0.000 0.513 11 R N 3.102 123.604 120.500 0.002 0.000 2.265 11 R HA 0.243 4.584 4.340 0.001 0.000 0.194 11 R C 0.180 176.484 176.300 0.007 0.000 0.931 11 R CA 0.294 56.397 56.100 0.004 0.000 1.032 11 R CB 0.179 30.482 30.300 0.004 0.000 0.980 11 R HN 0.751 nan 8.270 nan 0.000 0.497 12 S N -1.682 114.025 115.700 0.012 0.000 2.643 12 S HA 0.274 4.744 4.470 0.001 0.000 0.270 12 S C 0.519 175.136 174.600 0.029 0.000 1.166 12 S CA -0.852 57.360 58.200 0.020 0.000 0.815 12 S CB 0.806 64.021 63.200 0.024 0.000 1.139 12 S HN -0.095 nan 8.310 nan 0.000 0.472 13 I N 1.798 122.396 120.570 0.047 0.000 2.676 13 I HA -0.091 4.079 4.170 0.001 0.000 0.259 13 I C 2.109 178.296 176.117 0.116 0.000 1.194 13 I CA 1.718 63.059 61.300 0.069 0.000 1.473 13 I CB -0.831 37.224 38.000 0.093 0.000 1.096 13 I HN 0.876 nan 8.210 nan 0.000 0.443 14 S N 0.052 115.817 115.700 0.109 0.000 2.387 14 S HA -0.149 4.321 4.470 0.001 0.000 0.226 14 S C 1.514 176.171 174.600 0.095 0.000 1.026 14 S CA 0.941 59.221 58.200 0.134 0.000 0.972 14 S CB -0.495 62.754 63.200 0.081 0.000 0.814 14 S HN 0.336 nan 8.310 nan 0.000 0.477 15 D N 1.933 122.361 120.400 0.047 0.000 2.149 15 D HA -0.095 4.545 4.640 0.001 0.000 0.194 15 D C 1.783 178.078 176.300 -0.007 0.000 1.001 15 D CA 0.954 54.964 54.000 0.017 0.000 0.849 15 D CB -0.428 40.373 40.800 0.001 0.000 0.939 15 D HN 0.291 nan 8.370 nan 0.000 0.449 16 L N -0.091 121.115 121.223 -0.028 0.000 2.056 16 L HA -0.177 4.164 4.340 0.001 0.000 0.207 16 L C 2.236 179.036 176.870 -0.116 0.000 1.078 16 L CA 1.328 56.098 54.840 -0.117 0.000 0.749 16 L CB -0.180 41.782 42.059 -0.162 0.000 0.901 16 L HN 0.273 nan 8.230 nan 0.000 0.433 17 H N -1.390 117.730 119.070 0.083 0.000 2.470 17 H HA -0.101 4.455 4.556 0.001 0.000 0.289 17 H C 2.147 177.559 175.328 0.140 0.000 1.033 17 H CA 0.791 56.951 56.048 0.187 0.000 1.331 17 H CB 0.339 30.237 29.762 0.226 0.000 1.414 17 H HN 0.309 nan 8.280 nan 0.000 0.545 18 Q N 0.113 120.012 119.800 0.166 0.000 2.084 18 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 18 Q C 2.221 178.231 176.000 0.016 0.000 0.978 18 Q CA 1.655 57.509 55.803 0.084 0.000 0.844 18 Q CB -0.187 28.583 28.738 0.053 0.000 0.898 18 Q HN 0.297 nan 8.270 nan 0.000 0.426 19 T N 0.281 114.822 114.554 -0.021 0.000 2.812 19 T HA -0.073 4.277 4.350 0.001 0.000 0.264 19 T C 1.412 176.057 174.700 -0.091 0.000 1.042 19 T CA 0.608 62.666 62.100 -0.071 0.000 1.140 19 T CB -0.161 68.638 68.868 -0.115 0.000 0.870 19 T HN 0.079 nan 8.240 nan 0.000 0.445 20 L N 1.397 122.568 121.223 -0.086 0.000 2.079 20 L HA 0.012 4.353 4.340 0.001 0.000 0.210 20 L C 2.309 179.077 176.870 -0.169 0.000 1.081 20 L CA 1.636 56.419 54.840 -0.096 0.000 0.752 20 L CB -0.761 41.276 42.059 -0.036 0.000 0.896 20 L HN 0.177 nan 8.230 nan 0.000 0.433 21 K N -0.296 120.005 120.400 -0.164 0.000 1.985 21 K HA -0.259 4.062 4.320 0.001 0.000 0.210 21 K C 2.188 178.705 176.600 -0.138 0.000 1.047 21 K CA 1.715 57.870 56.287 -0.220 0.000 0.932 21 K CB -0.023 32.423 32.500 -0.089 0.000 0.716 21 K HN 0.077 nan 8.250 nan 0.000 0.439 22 K N 1.169 121.520 120.400 -0.081 0.000 2.063 22 K HA -0.160 4.160 4.320 0.001 0.000 0.208 22 K C 1.717 178.280 176.600 -0.062 0.000 1.048 22 K CA 1.823 58.073 56.287 -0.061 0.000 0.928 22 K CB -0.048 32.426 32.500 -0.044 0.000 0.713 22 K HN 0.148 nan 8.250 nan 0.000 0.442 23 E N -0.144 120.013 120.200 -0.071 0.000 2.158 23 E HA -0.060 4.291 4.350 0.001 0.000 0.191 23 E C 1.525 178.098 176.600 -0.046 0.000 0.982 23 E CA 0.818 57.184 56.400 -0.058 0.000 0.823 23 E CB 0.038 29.695 29.700 -0.071 0.000 0.766 23 E HN 0.265 nan 8.360 nan 0.000 0.468 24 L N -0.051 121.136 121.223 -0.060 0.000 2.607 24 L HA 0.274 4.615 4.340 0.001 0.000 0.228 24 L C 0.475 177.327 176.870 -0.031 0.000 1.123 24 L CA 0.194 55.010 54.840 -0.039 0.000 0.890 24 L CB -0.083 41.952 42.059 -0.041 0.000 1.103 24 L HN 0.005 nan 8.230 nan 0.000 0.468 25 A N -0.249 122.547 122.820 -0.040 0.000 2.519 25 A HA -0.206 4.114 4.320 0.001 0.000 0.297 25 A C 0.120 177.742 177.584 0.063 0.000 1.472 25 A CA 0.205 52.248 52.037 0.009 0.000 0.739 25 A CB -2.084 16.939 19.000 0.038 0.000 1.096 25 A HN 0.142 nan 8.150 nan 0.000 0.414 26 L N 1.340 122.473 121.223 -0.151 0.000 2.439 26 L HA 0.581 4.922 4.340 0.001 0.000 0.261 26 L C -1.206 175.361 176.870 -0.506 0.000 1.153 26 L CA -1.521 53.070 54.840 -0.416 0.000 0.808 26 L CB 0.164 41.819 42.059 -0.673 0.000 1.126 26 L HN 0.441 nan 8.230 nan 0.000 0.460 27 P HA 0.097 nan 4.420 nan 0.000 0.274 27 P C -0.003 176.937 177.300 -0.600 0.000 1.231 27 P CA -0.407 62.071 63.100 -1.037 0.000 0.790 27 P CB 0.418 30.793 31.700 -2.207 0.000 0.951 28 E N 1.712 121.729 120.200 -0.305 0.000 2.187 28 E HA -0.280 4.071 4.350 0.001 0.000 0.199 28 E C 1.362 177.933 176.600 -0.048 0.000 1.004 28 E CA 1.630 57.968 56.400 -0.103 0.000 0.813 28 E CB -1.209 28.493 29.700 0.004 0.000 0.736 28 E HN 0.627 nan 8.360 nan 0.000 0.468 29 Y N -0.555 119.692 120.300 -0.089 0.000 2.546 29 Y HA 0.104 4.654 4.550 0.001 0.000 0.287 29 Y C 0.498 176.361 175.900 -0.062 0.000 1.158 29 Y CA -1.000 57.056 58.100 -0.074 0.000 1.307 29 Y CB -0.988 37.418 38.460 -0.090 0.000 1.036 29 Y HN -0.040 nan 8.280 nan 0.000 0.532 30 Y N 3.182 123.341 120.300 -0.236 0.000 2.981 30 Y HA 0.009 4.560 4.550 0.001 0.000 0.359 30 Y C 1.687 177.545 175.900 -0.069 0.000 1.271 30 Y CA 0.384 58.364 58.100 -0.201 0.000 1.617 30 Y CB 0.672 38.986 38.460 -0.244 0.000 1.154 30 Y HN 0.350 nan 8.280 nan 0.000 0.570 31 G N 3.522 112.008 108.800 -0.523 0.000 2.471 31 G HA2 -0.173 3.787 3.960 0.001 0.000 0.219 31 G HA3 -0.173 3.787 3.960 0.001 0.000 0.219 31 G C 0.300 174.802 174.900 -0.662 0.000 1.125 31 G CA 0.547 45.367 45.100 -0.467 0.000 0.775 31 G HN 0.913 nan 8.290 nan 0.000 0.548 32 E N -0.460 118.987 120.200 -1.255 0.000 2.271 32 E HA -0.220 4.131 4.350 0.001 0.000 0.223 32 E C -0.257 175.725 176.600 -1.030 0.000 1.223 32 E CA 0.624 56.413 56.400 -1.018 0.000 0.704 32 E CB -1.716 27.726 29.700 -0.430 0.000 1.194 32 E HN 0.867 nan 8.360 nan 0.000 0.375 33 N N -2.028 116.127 118.700 -0.907 0.000 3.020 33 N HA 0.352 5.093 4.740 0.001 0.000 0.248 33 N C 0.225 175.641 175.510 -0.157 0.000 1.480 33 N CA -0.934 51.843 53.050 -0.455 0.000 0.874 33 N CB 0.334 38.671 38.487 -0.250 0.000 1.433 33 N HN -0.068 nan 8.380 nan 0.000 0.530 34 L N -0.582 120.652 121.223 0.018 0.000 2.156 34 L HA 0.008 4.349 4.340 0.001 0.000 0.208 34 L C 0.923 177.862 176.870 0.116 0.000 1.095 34 L CA 1.133 56.047 54.840 0.123 0.000 0.770 34 L CB -0.369 41.753 42.059 0.104 0.000 0.914 34 L HN 0.628 nan 8.230 nan 0.000 0.439 35 D N 0.270 120.705 120.400 0.059 0.000 2.149 35 D HA -0.106 4.535 4.640 0.001 0.000 0.201 35 D C 2.224 178.611 176.300 0.145 0.000 0.972 35 D CA 1.370 55.432 54.000 0.103 0.000 0.835 35 D CB 0.185 41.014 40.800 0.048 0.000 0.966 35 D HN 0.297 nan 8.370 nan 0.000 0.476 36 A N 0.983 123.828 122.820 0.043 0.000 1.930 36 A HA -0.133 4.188 4.320 0.001 0.000 0.217 36 A C 2.153 179.860 177.584 0.206 0.000 1.175 36 A CA 0.828 52.886 52.037 0.036 0.000 0.627 36 A CB -0.568 18.284 19.000 -0.247 0.000 0.815 36 A HN 0.214 nan 8.150 nan 0.000 0.443 37 L N -1.007 120.369 121.223 0.254 0.000 2.093 37 L HA -0.088 4.252 4.340 0.001 0.000 0.208 37 L C 2.218 179.222 176.870 0.224 0.000 1.085 37 L CA 1.809 56.836 54.840 0.312 0.000 0.755 37 L CB -0.655 41.593 42.059 0.315 0.000 0.904 37 L HN 0.697 nan 8.230 nan 0.000 0.435 38 W N 0.290 121.615 121.300 0.042 0.000 2.358 38 W HA -0.263 4.398 4.660 0.001 0.000 0.303 38 W C 1.998 178.547 176.519 0.049 0.000 1.208 38 W CA 1.590 58.949 57.345 0.023 0.000 1.274 38 W CB -0.092 29.387 29.460 0.031 0.000 1.138 38 W HN 0.364 nan 8.180 nan 0.000 0.515 39 D N 0.517 120.976 120.400 0.099 0.000 2.097 39 D HA -0.167 4.473 4.640 0.001 0.000 0.195 39 D C 2.376 178.674 176.300 -0.003 0.000 0.989 39 D CA 2.456 56.456 54.000 -0.000 0.000 0.827 39 D CB -0.491 40.379 40.800 0.117 0.000 0.966 39 D HN 0.068 nan 8.370 nan 0.000 0.456 40 A N -0.163 122.687 122.820 0.050 0.000 1.902 40 A HA -0.122 4.198 4.320 0.001 0.000 0.217 40 A C 2.118 179.710 177.584 0.013 0.000 1.181 40 A CA 1.090 53.154 52.037 0.045 0.000 0.623 40 A CB -0.742 18.238 19.000 -0.034 0.000 0.818 40 A HN 0.318 nan 8.150 nan 0.000 0.443 41 L N 0.169 121.348 121.223 -0.072 0.000 2.093 41 L HA -0.091 4.249 4.340 0.001 0.000 0.208 41 L C 2.755 179.574 176.870 -0.086 0.000 1.085 41 L CA 2.455 57.252 54.840 -0.072 0.000 0.755 41 L CB -0.966 41.012 42.059 -0.135 0.000 0.904 41 L HN 0.639 nan 8.230 nan 0.000 0.435 42 T N -4.858 109.522 114.554 -0.291 0.000 3.081 42 T HA 0.236 4.586 4.350 0.001 0.000 0.250 42 T C 1.200 175.837 174.700 -0.105 0.000 1.100 42 T CA 0.550 62.476 62.100 -0.290 0.000 1.038 42 T CB 0.108 68.559 68.868 -0.696 0.000 0.962 42 T HN 0.287 nan 8.240 nan 0.000 0.516 43 G N -0.792 107.995 108.800 -0.021 0.000 5.129 43 G HA2 0.340 4.301 3.960 0.001 0.000 0.253 43 G HA3 0.340 4.301 3.960 0.001 0.000 0.253 43 G C 0.068 175.073 174.900 0.175 0.000 0.912 43 G CA -0.318 44.815 45.100 0.055 0.000 0.729 43 G HN 0.357 nan 8.290 nan 0.000 0.373 44 W N 0.183 121.435 121.300 -0.081 0.000 3.641 44 W HA 0.234 4.894 4.660 0.000 0.000 0.167 44 W C -0.787 175.637 176.519 -0.157 0.000 0.978 44 W CA 0.314 57.603 57.345 -0.094 0.000 1.440 44 W CB 0.410 29.813 29.460 -0.095 0.000 0.602 44 W HN -0.104 nan 8.180 nan 0.000 0.907 45 V N 3.362 123.272 119.914 -0.007 0.000 2.924 45 V HA 0.058 4.179 4.120 0.001 0.000 0.305 45 V C 0.680 176.483 176.094 -0.486 0.000 1.073 45 V CA 0.493 62.656 62.300 -0.228 0.000 1.098 45 V CB 1.099 32.757 31.823 -0.274 0.000 1.000 45 V HN -0.071 nan 8.190 nan 0.000 0.484 46 E N 1.662 121.584 120.200 -0.463 0.000 2.331 46 E HA 0.262 4.612 4.350 0.001 0.000 0.272 46 E C -1.688 174.550 176.600 -0.604 0.000 1.036 46 E CA -0.161 55.999 56.400 -0.401 0.000 0.864 46 E CB 1.057 30.618 29.700 -0.231 0.000 1.035 46 E HN 0.507 nan 8.360 nan 0.000 0.408 47 Y N 1.954 122.241 120.300 -0.020 0.000 2.536 47 Y HA 0.348 4.898 4.550 0.001 0.000 0.347 47 Y C -1.644 174.252 175.900 -0.006 0.000 1.000 47 Y CA -2.327 55.771 58.100 -0.003 0.000 1.051 47 Y CB 1.176 39.634 38.460 -0.004 0.000 1.259 47 Y HN 0.423 nan 8.280 nan 0.000 0.468 48 P HA 0.183 nan 4.420 nan 0.000 0.269 48 P C -1.239 176.196 177.300 0.225 0.000 1.215 48 P CA -0.194 63.055 63.100 0.248 0.000 0.780 48 P CB 1.108 32.884 31.700 0.126 0.000 0.898 49 L N 2.841 124.257 121.223 0.322 0.000 2.362 49 L HA 0.537 4.877 4.340 0.001 0.000 0.275 49 L C -0.940 176.024 176.870 0.157 0.000 0.998 49 L CA -0.892 54.081 54.840 0.221 0.000 0.820 49 L CB 2.027 44.284 42.059 0.329 0.000 1.270 49 L HN 0.211 nan 8.230 nan 0.000 0.415 50 V N 6.649 126.618 119.914 0.091 0.000 2.409 50 V HA 0.588 4.709 4.120 0.001 0.000 0.291 50 V C -1.266 174.848 176.094 0.032 0.000 1.020 50 V CA -0.642 61.695 62.300 0.061 0.000 0.848 50 V CB 1.629 33.476 31.823 0.041 0.000 0.990 50 V HN 0.818 nan 8.190 nan 0.000 0.430 51 L N 5.763 126.991 121.223 0.008 0.000 2.265 51 L HA 0.648 4.988 4.340 0.001 0.000 0.289 51 L C -0.225 176.631 176.870 -0.024 0.000 1.033 51 L CA 0.259 55.060 54.840 -0.064 0.000 0.814 51 L CB 1.345 43.269 42.059 -0.225 0.000 1.203 51 L HN 0.894 nan 8.230 nan 0.000 0.423 52 E N 5.540 125.737 120.200 -0.006 0.000 2.114 52 E HA 0.134 4.485 4.350 0.001 0.000 0.266 52 E C -1.807 174.861 176.600 0.113 0.000 0.896 52 E CA -0.708 55.722 56.400 0.051 0.000 0.750 52 E CB 0.702 30.422 29.700 0.033 0.000 1.121 52 E HN 0.678 nan 8.360 nan 0.000 0.413 53 W N 6.064 127.346 121.300 -0.030 0.000 2.314 53 W HA 0.361 5.022 4.660 0.001 0.000 0.310 53 W C -0.682 175.868 176.519 0.053 0.000 1.075 53 W CA -0.984 56.373 57.345 0.021 0.000 1.253 53 W CB 0.843 30.356 29.460 0.089 0.000 1.238 53 W HN 0.582 nan 8.180 nan 0.000 0.440 54 R N 4.322 125.068 120.500 0.409 0.000 2.428 54 R HA 0.209 4.550 4.340 0.001 0.000 0.294 54 R C 0.339 176.829 176.300 0.317 0.000 1.000 54 R CA -0.506 55.752 56.100 0.263 0.000 0.960 54 R CB 0.971 31.357 30.300 0.144 0.000 1.076 54 R HN 0.366 nan 8.270 nan 0.000 0.475 55 Q N 1.732 121.649 119.800 0.195 0.000 2.463 55 Q HA -0.263 4.077 4.340 0.001 0.000 0.299 55 Q C 0.191 176.280 176.000 0.148 0.000 1.353 55 Q CA 0.524 56.412 55.803 0.142 0.000 0.828 55 Q CB -1.582 27.221 28.738 0.108 0.000 1.157 55 Q HN 0.742 nan 8.270 nan 0.000 0.436 56 F N 1.166 121.080 119.950 -0.060 0.000 2.216 56 F HA -0.159 4.369 4.527 0.001 0.000 0.300 56 F C 1.938 177.636 175.800 -0.170 0.000 1.085 56 F CA 1.848 59.666 58.000 -0.304 0.000 1.326 56 F CB 0.366 38.997 39.000 -0.615 0.000 1.027 56 F HN 0.107 nan 8.300 nan 0.000 0.497 57 E N 0.137 120.385 120.200 0.080 0.000 2.106 57 E HA -0.178 4.172 4.350 0.001 0.000 0.192 57 E C 2.185 178.756 176.600 -0.049 0.000 0.984 57 E CA 0.917 57.332 56.400 0.025 0.000 0.806 57 E CB -0.355 29.380 29.700 0.058 0.000 0.750 57 E HN 0.590 nan 8.360 nan 0.000 0.458 58 Q N 0.169 119.956 119.800 -0.023 0.000 2.124 58 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 58 Q C 2.266 178.238 176.000 -0.047 0.000 0.977 58 Q CA 0.893 56.685 55.803 -0.018 0.000 0.850 58 Q CB -0.314 28.431 28.738 0.012 0.000 0.901 58 Q HN 0.081 nan 8.270 nan 0.000 0.429 59 S N 0.682 116.333 115.700 -0.083 0.000 2.345 59 S HA -0.122 4.349 4.470 0.001 0.000 0.220 59 S C 1.889 176.370 174.600 -0.199 0.000 1.031 59 S CA 1.050 59.193 58.200 -0.096 0.000 0.996 59 S CB -0.015 63.176 63.200 -0.014 0.000 0.882 59 S HN 0.234 nan 8.310 nan 0.000 0.445 60 K N 0.480 120.653 120.400 -0.378 0.000 2.152 60 K HA -0.145 4.176 4.320 0.001 0.000 0.206 60 K C 2.240 178.772 176.600 -0.113 0.000 1.048 60 K CA 1.332 57.447 56.287 -0.287 0.000 0.933 60 K CB -0.150 32.178 32.500 -0.286 0.000 0.721 60 K HN 0.476 nan 8.250 nan 0.000 0.447 61 Q N -0.040 119.711 119.800 -0.081 0.000 1.965 61 Q HA -0.118 4.222 4.340 0.001 0.000 0.200 61 Q C 1.768 177.752 176.000 -0.026 0.000 0.981 61 Q CA 1.097 56.877 55.803 -0.038 0.000 0.834 61 Q CB -0.008 28.715 28.738 -0.025 0.000 0.900 61 Q HN 0.135 nan 8.270 nan 0.000 0.426 62 L N 0.126 121.334 121.223 -0.025 0.000 2.622 62 L HA -0.044 4.297 4.340 0.001 0.000 0.233 62 L C 1.137 178.003 176.870 -0.006 0.000 1.156 62 L CA 1.430 56.263 54.840 -0.011 0.000 0.866 62 L CB -0.175 41.880 42.059 -0.007 0.000 0.980 62 L HN 0.111 nan 8.230 nan 0.000 0.448 63 T N -2.066 112.480 114.554 -0.013 0.000 3.215 63 T HA 0.148 4.499 4.350 0.001 0.000 0.271 63 T C 1.045 175.750 174.700 0.007 0.000 1.012 63 T CA 0.102 62.202 62.100 0.001 0.000 0.899 63 T CB 0.310 69.173 68.868 -0.008 0.000 1.089 63 T HN 0.180 nan 8.240 nan 0.000 0.552 64 E N 1.850 122.052 120.200 0.004 0.000 5.080 64 E HA -0.290 4.060 4.350 0.001 0.000 0.168 64 E C 0.643 177.246 176.600 0.005 0.000 1.286 64 E CA 2.300 58.705 56.400 0.007 0.000 2.223 64 E CB -0.869 28.840 29.700 0.015 0.000 1.857 64 E HN 0.617 nan 8.360 nan 0.000 0.388 65 N N -3.405 115.299 118.700 0.007 0.000 3.125 65 N HA 0.009 4.750 4.740 0.001 0.000 0.169 65 N C 0.551 176.076 175.510 0.025 0.000 1.189 65 N CA 0.266 53.319 53.050 0.005 0.000 2.466 65 N CB -0.321 38.176 38.487 0.017 0.000 1.141 65 N HN 0.236 nan 8.380 nan 0.000 0.759 66 G N 0.613 109.434 108.800 0.036 0.000 2.559 66 G HA2 -0.032 3.928 3.960 0.001 0.000 0.216 66 G HA3 -0.032 3.928 3.960 0.001 0.000 0.216 66 G C 1.512 176.471 174.900 0.099 0.000 1.126 66 G CA 1.006 46.148 45.100 0.069 0.000 0.778 66 G HN 0.336 nan 8.290 nan 0.000 0.543 67 A N 0.503 123.360 122.820 0.062 0.000 2.019 67 A HA 0.003 4.324 4.320 0.001 0.000 0.219 67 A C 2.190 179.897 177.584 0.205 0.000 1.164 67 A CA 1.676 53.787 52.037 0.123 0.000 0.644 67 A CB -0.209 18.704 19.000 -0.144 0.000 0.805 67 A HN 0.269 nan 8.150 nan 0.000 0.449 68 E N 0.426 120.731 120.200 0.175 0.000 2.077 68 E HA -0.120 4.231 4.350 0.001 0.000 0.193 68 E C 2.349 179.073 176.600 0.207 0.000 0.989 68 E CA 1.483 58.032 56.400 0.248 0.000 0.800 68 E CB -0.317 29.480 29.700 0.162 0.000 0.746 68 E HN 0.589 nan 8.360 nan 0.000 0.452 69 S N 0.376 116.181 115.700 0.174 0.000 2.368 69 S HA -0.141 4.329 4.470 0.001 0.000 0.225 69 S C 2.178 176.918 174.600 0.233 0.000 1.030 69 S CA 1.300 59.598 58.200 0.164 0.000 0.999 69 S CB -0.344 62.934 63.200 0.131 0.000 0.844 69 S HN 0.344 nan 8.310 nan 0.000 0.459 70 V N 1.249 121.346 119.914 0.305 0.000 2.667 70 V HA 0.015 4.135 4.120 0.001 0.000 0.252 70 V C 1.971 178.404 176.094 0.565 0.000 1.065 70 V CA 1.184 63.721 62.300 0.395 0.000 1.083 70 V CB -0.625 31.413 31.823 0.358 0.000 0.692 70 V HN 0.370 nan 8.190 nan 0.000 0.468 71 L N 0.590 122.136 121.223 0.539 0.000 2.042 71 L HA -0.127 4.213 4.340 0.001 0.000 0.210 71 L C 2.505 179.590 176.870 0.359 0.000 1.076 71 L CA 2.288 57.412 54.840 0.473 0.000 0.749 71 L CB -0.940 41.250 42.059 0.218 0.000 0.893 71 L HN 0.350 nan 8.230 nan 0.000 0.432 72 Q N -0.893 119.058 119.800 0.251 0.000 2.167 72 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 72 Q C 2.260 178.380 176.000 0.200 0.000 0.970 72 Q CA 1.625 57.535 55.803 0.177 0.000 0.855 72 Q CB -0.550 28.252 28.738 0.107 0.000 0.911 72 Q HN 0.447 nan 8.270 nan 0.000 0.438 73 V N -0.085 119.968 119.914 0.231 0.000 2.295 73 V HA -0.242 3.878 4.120 0.001 0.000 0.246 73 V C 1.724 177.991 176.094 0.287 0.000 1.049 73 V CA 1.668 64.096 62.300 0.213 0.000 1.024 73 V CB -0.586 31.355 31.823 0.198 0.000 0.648 73 V HN 0.279 nan 8.190 nan 0.000 0.447 74 F N 0.287 120.393 119.950 0.260 0.000 2.161 74 F HA -0.159 4.368 4.527 0.001 0.000 0.300 74 F C 2.595 178.510 175.800 0.192 0.000 1.089 74 F CA 1.636 59.778 58.000 0.237 0.000 1.282 74 F CB -0.351 38.786 39.000 0.228 0.000 1.010 74 F HN 0.004 nan 8.300 nan 0.000 0.485 75 R N -0.294 120.413 120.500 0.345 0.000 2.148 75 R HA -0.119 4.222 4.340 0.001 0.000 0.223 75 R C 2.083 178.491 176.300 0.180 0.000 1.088 75 R CA 0.970 57.197 56.100 0.212 0.000 0.985 75 R CB -0.357 30.027 30.300 0.141 0.000 0.880 75 R HN 0.373 nan 8.270 nan 0.000 0.451 76 E N 0.775 121.096 120.200 0.201 0.000 2.047 76 E HA -0.162 4.188 4.350 0.001 0.000 0.191 76 E C 1.946 178.747 176.600 0.335 0.000 0.987 76 E CA 1.094 57.608 56.400 0.190 0.000 0.799 76 E CB 0.010 29.765 29.700 0.092 0.000 0.752 76 E HN 0.319 nan 8.360 nan 0.000 0.449 77 A N 1.369 124.460 122.820 0.451 0.000 1.940 77 A HA -0.197 4.124 4.320 0.001 0.000 0.219 77 A C 2.097 179.763 177.584 0.137 0.000 1.176 77 A CA 1.325 53.550 52.037 0.313 0.000 0.631 77 A CB -0.337 18.780 19.000 0.196 0.000 0.814 77 A HN 0.006 nan 8.150 nan 0.000 0.446 78 K N -0.051 120.432 120.400 0.140 0.000 2.057 78 K HA 0.018 4.339 4.320 0.001 0.000 0.206 78 K C 2.206 178.840 176.600 0.058 0.000 1.050 78 K CA 1.345 57.675 56.287 0.072 0.000 0.935 78 K CB -0.649 31.915 32.500 0.106 0.000 0.715 78 K HN 0.378 nan 8.250 nan 0.000 0.439 79 A N 0.887 123.762 122.820 0.091 0.000 1.902 79 A HA -0.165 4.155 4.320 0.001 0.000 0.217 79 A C 1.940 179.565 177.584 0.069 0.000 1.181 79 A CA 1.793 53.874 52.037 0.073 0.000 0.623 79 A CB -0.462 18.586 19.000 0.080 0.000 0.818 79 A HN 0.329 nan 8.150 nan 0.000 0.443 80 E N -1.448 118.815 120.200 0.104 0.000 2.463 80 E HA 0.137 4.488 4.350 0.001 0.000 0.201 80 E C 1.228 177.844 176.600 0.027 0.000 1.045 80 E CA 0.994 57.451 56.400 0.095 0.000 0.872 80 E CB -0.245 29.553 29.700 0.162 0.000 0.797 80 E HN 0.804 nan 8.360 nan 0.000 0.538 81 G N -1.546 107.250 108.800 -0.007 0.000 2.192 81 G HA2 -0.207 3.753 3.960 0.001 0.000 0.193 81 G HA3 -0.207 3.753 3.960 0.001 0.000 0.193 81 G C 0.312 175.138 174.900 -0.125 0.000 0.999 81 G CA -0.105 44.967 45.100 -0.047 0.000 0.659 81 G HN 0.508 nan 8.290 nan 0.000 0.503 82 A N 0.645 123.355 122.820 -0.183 0.000 2.409 82 A HA 0.508 4.828 4.320 0.001 0.000 0.267 82 A C 0.361 177.676 177.584 -0.449 0.000 1.127 82 A CA 0.429 52.199 52.037 -0.445 0.000 0.795 82 A CB 0.409 19.130 19.000 -0.464 0.000 1.061 82 A HN 0.288 nan 8.150 nan 0.000 0.502 83 D N 3.108 123.174 120.400 -0.557 0.000 2.545 83 D HA 0.253 4.893 4.640 0.001 0.000 0.227 83 D C -0.496 175.742 176.300 -0.103 0.000 1.150 83 D CA 0.337 54.192 54.000 -0.242 0.000 1.046 83 D CB -0.447 40.277 40.800 -0.127 0.000 1.098 83 D HN 0.401 nan 8.370 nan 0.000 0.502 84 I N 1.569 122.123 120.570 -0.027 0.000 2.404 84 I HA 0.168 4.339 4.170 0.001 0.000 0.293 84 I C 0.484 176.655 176.117 0.089 0.000 0.992 84 I CA -0.552 60.826 61.300 0.131 0.000 1.149 84 I CB 2.133 40.271 38.000 0.231 0.000 1.315 84 I HN -0.075 nan 8.210 nan 0.000 0.446 85 T N 7.038 121.643 114.554 0.086 0.000 2.758 85 T HA 0.567 4.917 4.350 0.001 0.000 0.285 85 T C -0.133 174.594 174.700 0.045 0.000 0.981 85 T CA -0.266 61.866 62.100 0.053 0.000 0.965 85 T CB 0.542 69.436 68.868 0.043 0.000 0.927 85 T HN 0.248 nan 8.240 nan 0.000 0.448 86 I N 4.466 125.055 120.570 0.031 0.000 2.336 86 I HA 0.448 4.618 4.170 0.001 0.000 0.292 86 I C -0.242 175.879 176.117 0.006 0.000 0.991 86 I CA -0.619 60.688 61.300 0.012 0.000 1.227 86 I CB 1.201 39.207 38.000 0.010 0.000 1.366 86 I HN 0.451 nan 8.210 nan 0.000 0.466 87 I N 7.466 128.046 120.570 0.017 0.000 2.382 87 I HA 0.336 4.506 4.170 0.001 0.000 0.286 87 I C -0.618 175.517 176.117 0.030 0.000 1.002 87 I CA -0.472 60.838 61.300 0.017 0.000 1.135 87 I CB 1.323 39.339 38.000 0.026 0.000 1.288 87 I HN 0.340 nan 8.210 nan 0.000 0.448 88 L N 6.944 128.160 121.223 -0.012 0.000 2.264 88 L HA 0.443 4.784 4.340 0.001 0.000 0.287 88 L C 0.272 177.142 176.870 -0.000 0.000 1.039 88 L CA -0.037 54.788 54.840 -0.024 0.000 0.829 88 L CB 1.034 43.000 42.059 -0.155 0.000 1.211 88 L HN 0.706 nan 8.230 nan 0.000 0.427 89 S N 0.000 115.730 115.700 0.050 0.000 2.498 89 S HA 0.000 4.470 4.470 0.001 0.000 0.327 89 S CA 0.000 58.226 58.200 0.044 0.000 1.107 89 S CB 0.000 63.225 63.200 0.042 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517