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 3dxj_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 E N 1.237 121.436 120.200 -0.003 0.000 2.207 3 E HA 0.467 4.817 4.350 0.000 0.000 0.250 3 E C -2.712 173.867 176.600 -0.035 0.000 0.890 3 E CA -1.643 54.746 56.400 -0.019 0.000 0.749 3 E CB 1.055 30.740 29.700 -0.025 0.000 1.193 3 E HN 0.305 nan 8.360 nan 0.000 0.423 4 P HA -0.047 nan 4.420 nan 0.000 0.261 4 P C 0.905 178.167 177.300 -0.062 0.000 1.165 4 P CA 0.871 63.947 63.100 -0.040 0.000 0.759 4 P CB 0.452 32.129 31.700 -0.038 0.000 0.772 5 G N 3.224 111.992 108.800 -0.053 0.000 2.244 5 G HA2 -0.365 3.595 3.960 0.000 0.000 0.274 5 G HA3 -0.365 3.595 3.960 0.000 0.000 0.274 5 G C 0.980 175.794 174.900 -0.143 0.000 1.002 5 G CA 0.394 45.452 45.100 -0.070 0.000 0.740 5 G HN 0.607 nan 8.290 nan 0.000 0.516 6 I N 0.613 121.084 120.570 -0.165 0.000 2.181 6 I HA -0.207 3.963 4.170 0.000 0.000 0.247 6 I C 2.057 177.801 176.117 -0.623 0.000 1.081 6 I CA 2.593 63.676 61.300 -0.360 0.000 1.340 6 I CB -0.213 37.691 38.000 -0.161 0.000 1.036 6 I HN 0.361 nan 8.210 nan 0.000 0.417 7 D N 0.439 120.775 120.400 -0.105 0.000 2.077 7 D HA -0.250 4.390 4.640 0.000 0.000 0.196 7 D C 2.117 178.459 176.300 0.070 0.000 0.986 7 D CA 1.696 55.831 54.000 0.224 0.000 0.829 7 D CB -0.351 40.570 40.800 0.201 0.000 0.983 7 D HN 0.445 nan 8.370 nan 0.000 0.453 8 K N 0.983 121.375 120.400 -0.013 0.000 2.089 8 K HA -0.193 4.127 4.320 0.000 0.000 0.210 8 K C 2.405 178.974 176.600 -0.051 0.000 1.048 8 K CA 0.989 57.268 56.287 -0.013 0.000 0.926 8 K CB -0.248 32.237 32.500 -0.025 0.000 0.714 8 K HN 0.083 nan 8.250 nan 0.000 0.448 9 L N -0.101 121.013 121.223 -0.181 0.000 1.971 9 L HA -0.215 4.125 4.340 0.000 0.000 0.215 9 L C 2.399 179.185 176.870 -0.141 0.000 1.072 9 L CA 1.849 56.555 54.840 -0.223 0.000 0.758 9 L CB -0.814 41.006 42.059 -0.399 0.000 0.889 9 L HN 0.188 nan 8.230 nan 0.000 0.433 10 F N 0.305 120.226 119.950 -0.048 0.000 2.111 10 F HA -0.266 4.261 4.527 0.000 0.000 0.300 10 F C 2.474 178.243 175.800 -0.052 0.000 1.088 10 F CA 0.952 58.915 58.000 -0.061 0.000 1.243 10 F CB -0.896 38.070 39.000 -0.055 0.000 0.996 10 F HN 0.166 nan 8.300 nan 0.000 0.483 11 G N -0.603 108.290 108.800 0.156 0.000 2.598 11 G HA2 -0.129 3.831 3.960 0.000 0.000 0.215 11 G HA3 -0.129 3.831 3.960 0.000 0.000 0.215 11 G C 1.364 176.301 174.900 0.061 0.000 1.131 11 G CA 0.256 45.410 45.100 0.089 0.000 0.785 11 G HN 0.314 nan 8.290 nan 0.000 0.539 12 M N 0.575 120.199 119.600 0.040 0.000 2.495 12 M HA 0.224 4.704 4.480 0.000 0.000 0.237 12 M C 0.310 176.605 176.300 -0.008 0.000 1.131 12 M CA 0.083 55.413 55.300 0.050 0.000 1.032 12 M CB 0.539 33.168 32.600 0.048 0.000 1.513 12 M HN 0.117 nan 8.290 nan 0.000 0.488 13 V N -3.315 116.582 119.914 -0.028 0.000 3.102 13 V HA 0.434 4.554 4.120 0.000 0.000 0.312 13 V C -0.155 175.929 176.094 -0.017 0.000 1.135 13 V CA -0.825 61.429 62.300 -0.077 0.000 1.022 13 V CB 1.866 33.612 31.823 -0.129 0.000 1.056 13 V HN 0.304 nan 8.190 nan 0.000 0.436 14 D N 0.312 120.699 120.400 -0.022 0.000 2.379 14 D HA 0.176 4.816 4.640 0.000 0.000 0.208 14 D C 0.634 176.918 176.300 -0.026 0.000 1.065 14 D CA 0.530 54.526 54.000 -0.007 0.000 0.848 14 D CB 1.189 41.997 40.800 0.012 0.000 0.949 14 D HN 0.611 nan 8.370 nan 0.000 0.509 15 S N -0.418 115.256 115.700 -0.043 0.000 2.546 15 S HA 0.257 4.727 4.470 0.000 0.000 0.272 15 S C 0.385 174.916 174.600 -0.115 0.000 1.140 15 S CA -0.767 57.392 58.200 -0.069 0.000 0.920 15 S CB 2.604 65.796 63.200 -0.013 0.000 1.083 15 S HN 0.016 nan 8.310 nan 0.000 0.476 16 K N 2.596 122.844 120.400 -0.254 0.000 1.974 16 K HA -0.204 4.116 4.320 0.000 0.000 0.231 16 K C 1.079 177.549 176.600 -0.217 0.000 1.035 16 K CA 2.695 58.787 56.287 -0.325 0.000 1.044 16 K CB -0.658 31.390 32.500 -0.752 0.000 0.738 16 K HN 0.769 nan 8.250 nan 0.000 0.447 17 Y N 0.570 120.883 120.300 0.022 0.000 2.144 17 Y HA -0.353 4.197 4.550 0.000 0.000 0.277 17 Y C 2.541 178.433 175.900 -0.014 0.000 1.229 17 Y CA 2.085 60.190 58.100 0.008 0.000 1.144 17 Y CB -1.040 37.421 38.460 0.001 0.000 0.953 17 Y HN 0.310 nan 8.280 nan 0.000 0.515 18 R N 0.408 120.964 120.500 0.094 0.000 2.136 18 R HA -0.283 4.057 4.340 0.000 0.000 0.242 18 R C 2.259 178.529 176.300 -0.050 0.000 1.131 18 R CA 2.199 58.303 56.100 0.006 0.000 0.937 18 R CB -0.804 29.463 30.300 -0.054 0.000 0.863 18 R HN 0.398 nan 8.270 nan 0.000 0.435 19 L N 1.046 122.219 121.223 -0.084 0.000 1.965 19 L HA -0.278 4.062 4.340 0.000 0.000 0.226 19 L C 1.989 178.827 176.870 -0.054 0.000 1.083 19 L CA 2.899 57.673 54.840 -0.110 0.000 0.790 19 L CB -1.398 40.610 42.059 -0.085 0.000 0.898 19 L HN 0.376 nan 8.230 nan 0.000 0.439 20 T N -0.479 114.077 114.554 0.002 0.000 2.527 20 T HA -0.339 4.011 4.350 0.000 0.000 0.258 20 T C 1.894 176.604 174.700 0.017 0.000 1.175 20 T CA 2.658 64.776 62.100 0.030 0.000 1.168 20 T CB -1.163 67.762 68.868 0.096 0.000 0.860 20 T HN 0.275 nan 8.240 nan 0.000 0.429 21 V N 0.966 120.898 119.914 0.030 0.000 2.250 21 V HA -0.245 3.875 4.120 0.000 0.000 0.253 21 V C 2.646 178.737 176.094 -0.004 0.000 1.065 21 V CA 2.020 64.330 62.300 0.016 0.000 1.039 21 V CB -0.870 30.966 31.823 0.022 0.000 0.647 21 V HN 0.370 nan 8.190 nan 0.000 0.446 22 V N -0.210 119.688 119.914 -0.028 0.000 2.214 22 V HA -0.282 3.838 4.120 0.000 0.000 0.245 22 V C 2.345 178.427 176.094 -0.020 0.000 1.047 22 V CA 2.357 64.638 62.300 -0.032 0.000 0.998 22 V CB -0.787 30.980 31.823 -0.095 0.000 0.633 22 V HN 0.441 nan 8.190 nan 0.000 0.446 23 V N 0.764 120.661 119.914 -0.029 0.000 2.277 23 V HA -0.378 3.742 4.120 0.000 0.000 0.255 23 V C 2.621 178.706 176.094 -0.014 0.000 1.074 23 V CA 2.421 64.709 62.300 -0.019 0.000 1.058 23 V CB -1.866 29.945 31.823 -0.021 0.000 0.656 23 V HN 0.579 nan 8.190 nan 0.000 0.449 24 A N 0.204 123.018 122.820 -0.009 0.000 1.837 24 A HA -0.301 4.019 4.320 0.000 0.000 0.216 24 A C 2.282 179.854 177.584 -0.020 0.000 1.210 24 A CA 2.492 54.524 52.037 -0.008 0.000 0.632 24 A CB -0.772 18.228 19.000 0.001 0.000 0.843 24 A HN 0.537 nan 8.150 nan 0.000 0.448 25 K N -1.102 119.289 120.400 -0.016 0.000 2.163 25 K HA -0.297 4.023 4.320 0.000 0.000 0.210 25 K C 2.288 178.860 176.600 -0.046 0.000 1.048 25 K CA 1.937 58.210 56.287 -0.023 0.000 0.928 25 K CB -0.220 32.273 32.500 -0.011 0.000 0.716 25 K HN 0.388 nan 8.250 nan 0.000 0.459 26 R N 1.179 121.650 120.500 -0.049 0.000 2.082 26 R HA -0.124 4.216 4.340 0.000 0.000 0.234 26 R C 2.012 178.237 176.300 -0.125 0.000 1.136 26 R CA 2.109 58.159 56.100 -0.083 0.000 0.935 26 R CB -1.024 29.239 30.300 -0.060 0.000 0.842 26 R HN 0.190 nan 8.270 nan 0.000 0.430 27 A N 0.560 123.321 122.820 -0.098 0.000 1.892 27 A HA -0.283 4.037 4.320 0.000 0.000 0.218 27 A C 2.153 179.672 177.584 -0.108 0.000 1.188 27 A CA 1.961 53.927 52.037 -0.119 0.000 0.631 27 A CB -0.738 18.231 19.000 -0.052 0.000 0.822 27 A HN 0.622 nan 8.150 nan 0.000 0.447 28 Q N -0.467 119.295 119.800 -0.063 0.000 1.978 28 Q HA -0.340 4.000 4.340 0.000 0.000 0.211 28 Q C 2.503 178.481 176.000 -0.037 0.000 1.013 28 Q CA 2.513 58.293 55.803 -0.037 0.000 0.869 28 Q CB -0.422 28.302 28.738 -0.022 0.000 0.953 28 Q HN 0.971 nan 8.270 nan 0.000 0.415 29 Q N 0.338 120.102 119.800 -0.059 0.000 2.016 29 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 29 Q C 2.014 177.957 176.000 -0.095 0.000 0.978 29 Q CA 1.305 57.077 55.803 -0.052 0.000 0.833 29 Q CB -0.573 28.059 28.738 -0.177 0.000 0.895 29 Q HN 0.345 nan 8.270 nan 0.000 0.427 30 L N 0.692 121.766 121.223 -0.249 0.000 2.661 30 L HA -0.070 4.270 4.340 0.000 0.000 0.236 30 L C 1.384 177.976 176.870 -0.462 0.000 1.176 30 L CA 1.220 55.799 54.840 -0.435 0.000 0.836 30 L CB -0.250 41.470 42.059 -0.564 0.000 0.960 30 L HN 0.318 nan 8.230 nan 0.000 0.455 31 L N -2.065 119.052 121.223 -0.177 0.000 2.541 31 L HA 0.110 4.450 4.340 0.000 0.000 0.187 31 L C 2.281 179.171 176.870 0.033 0.000 1.098 31 L CA 0.032 54.854 54.840 -0.030 0.000 0.846 31 L CB -0.326 41.734 42.059 0.003 0.000 1.151 31 L HN -0.011 nan 8.230 nan 0.000 0.492 32 R N 0.028 120.559 120.500 0.052 0.000 2.316 32 R HA -0.107 4.233 4.340 0.000 0.000 0.232 32 R C 0.189 176.375 176.300 -0.191 0.000 1.137 32 R CA 0.812 56.901 56.100 -0.017 0.000 1.012 32 R CB -0.292 30.026 30.300 0.030 0.000 0.859 32 R HN 0.510 nan 8.270 nan 0.000 0.474 33 H N -0.414 118.624 119.070 -0.053 0.000 2.624 33 H HA 0.196 4.752 4.556 0.000 0.000 0.233 33 H C 1.003 176.317 175.328 -0.024 0.000 1.376 33 H CA -0.060 55.969 56.048 -0.032 0.000 1.137 33 H CB 0.556 30.269 29.762 -0.083 0.000 1.867 33 H HN 0.335 nan 8.280 nan 0.000 0.547 34 G N 0.930 109.792 108.800 0.103 0.000 2.594 34 G HA2 -0.367 3.593 3.960 0.000 0.000 0.297 34 G HA3 -0.367 3.593 3.960 0.000 0.000 0.297 34 G C 0.050 175.097 174.900 0.244 0.000 1.273 34 G CA 0.747 45.946 45.100 0.164 0.000 0.974 34 G HN 0.394 nan 8.290 nan 0.000 0.552 35 F N 0.819 120.687 119.950 -0.138 0.000 2.798 35 F HA 0.359 4.886 4.527 0.000 0.000 0.328 35 F C 2.079 177.810 175.800 -0.115 0.000 1.098 35 F CA -0.043 57.813 58.000 -0.240 0.000 1.172 35 F CB 0.613 39.352 39.000 -0.435 0.000 1.072 35 F HN 0.185 nan 8.300 nan 0.000 0.555 36 K N 0.587 121.066 120.400 0.133 0.000 2.520 36 K HA -0.083 4.237 4.320 0.000 0.000 0.197 36 K C 0.912 177.587 176.600 0.124 0.000 1.043 36 K CA 0.756 57.154 56.287 0.185 0.000 0.944 36 K CB -0.758 31.904 32.500 0.271 0.000 0.770 36 K HN 0.539 nan 8.250 nan 0.000 0.480 37 N N 0.026 118.583 118.700 -0.238 0.000 2.376 37 N HA -0.083 4.657 4.740 0.000 0.000 0.177 37 N C 0.618 176.000 175.510 -0.212 0.000 1.024 37 N CA 0.039 52.709 53.050 -0.633 0.000 0.893 37 N CB -0.061 37.917 38.487 -0.847 0.000 0.980 37 N HN -0.044 nan 8.380 nan 0.000 0.439 38 T N 0.907 115.411 114.554 -0.084 0.000 2.872 38 T HA -0.068 4.282 4.350 0.000 0.000 0.292 38 T C 0.884 175.638 174.700 0.090 0.000 1.036 38 T CA 0.096 62.233 62.100 0.061 0.000 1.136 38 T CB 0.422 69.458 68.868 0.280 0.000 1.052 38 T HN -0.080 nan 8.240 nan 0.000 0.512 39 V N 6.345 126.305 119.914 0.078 0.000 3.252 39 V HA 0.341 4.461 4.120 0.000 0.000 0.350 39 V C 0.068 176.207 176.094 0.075 0.000 1.329 39 V CA -0.356 61.986 62.300 0.070 0.000 1.258 39 V CB -0.594 31.255 31.823 0.044 0.000 1.208 39 V HN 0.610 nan 8.190 nan 0.000 0.462 40 L N 1.806 123.090 121.223 0.102 0.000 2.470 40 L HA 0.506 4.846 4.340 0.000 0.000 0.268 40 L C 0.281 177.206 176.870 0.091 0.000 0.964 40 L CA -1.024 53.862 54.840 0.077 0.000 0.839 40 L CB 2.051 44.140 42.059 0.049 0.000 1.276 40 L HN 0.503 nan 8.230 nan 0.000 0.403 41 E N 6.441 126.679 120.200 0.064 0.000 2.570 41 E HA 0.058 4.408 4.350 0.000 0.000 0.263 41 E C -1.934 174.698 176.600 0.053 0.000 1.390 41 E CA -0.489 55.949 56.400 0.063 0.000 1.115 41 E CB -0.209 29.514 29.700 0.039 0.000 0.970 41 E HN 0.555 nan 8.360 nan 0.000 0.545 42 P HA -0.302 nan 4.420 nan 0.000 0.213 42 P C 1.418 178.710 177.300 -0.014 0.000 1.170 42 P CA 2.005 65.122 63.100 0.029 0.000 0.898 42 P CB -0.143 31.574 31.700 0.028 0.000 0.787 43 E N 0.199 120.390 120.200 -0.015 0.000 2.196 43 E HA -0.229 4.121 4.350 0.000 0.000 0.222 43 E C 0.184 176.750 176.600 -0.056 0.000 1.072 43 E CA 1.427 57.808 56.400 -0.032 0.000 0.902 43 E CB -0.207 29.480 29.700 -0.022 0.000 0.780 43 E HN 0.190 nan 8.360 nan 0.000 0.467 44 E N 1.019 121.183 120.200 -0.061 0.000 2.042 44 E HA 0.281 4.631 4.350 0.000 0.000 0.260 44 E C -0.677 175.818 176.600 -0.175 0.000 0.975 44 E CA 0.059 56.399 56.400 -0.099 0.000 0.799 44 E CB 0.805 30.461 29.700 -0.072 0.000 1.131 44 E HN 0.175 nan 8.360 nan 0.000 0.423 45 R N 2.117 122.475 120.500 -0.238 0.000 2.626 45 R HA 0.380 4.720 4.340 0.000 0.000 0.274 45 R C -2.675 173.347 176.300 -0.463 0.000 1.031 45 R CA -2.057 53.775 56.100 -0.446 0.000 0.898 45 R CB 2.208 32.327 30.300 -0.302 0.000 1.222 45 R HN 0.097 nan 8.270 nan 0.000 0.455 46 P HA 0.060 nan 4.420 nan 0.000 0.267 46 P C -0.731 176.453 177.300 -0.193 0.000 1.205 46 P CA 0.114 62.928 63.100 -0.476 0.000 0.765 46 P CB 0.686 31.946 31.700 -0.733 0.000 0.828 47 K N 2.740 123.093 120.400 -0.079 0.000 2.208 47 K HA 0.739 5.059 4.320 0.000 0.000 0.241 47 K C -0.284 176.355 176.600 0.064 0.000 1.087 47 K CA -0.723 55.569 56.287 0.009 0.000 0.883 47 K CB 1.421 33.903 32.500 -0.030 0.000 1.360 47 K HN 0.415 nan 8.250 nan 0.000 0.496 48 M N 0.813 120.483 119.600 0.118 0.000 2.490 48 M HA 0.188 4.668 4.480 0.000 0.000 0.286 48 M C -1.346 175.075 176.300 0.202 0.000 1.185 48 M CA -0.358 55.026 55.300 0.141 0.000 0.912 48 M CB 2.952 35.641 32.600 0.147 0.000 1.744 48 M HN 0.325 nan 8.290 nan 0.000 0.494 49 Q N 2.090 121.972 119.800 0.138 0.000 2.901 49 Q HA 0.315 4.655 4.340 0.000 0.000 0.265 49 Q C -0.486 175.598 176.000 0.141 0.000 1.263 49 Q CA -0.326 55.563 55.803 0.144 0.000 1.088 49 Q CB 0.662 29.444 28.738 0.074 0.000 1.339 49 Q HN 0.680 nan 8.270 nan 0.000 0.546 50 T N -3.308 111.364 114.554 0.197 0.000 2.907 50 T HA 0.496 4.846 4.350 0.000 0.000 0.290 50 T C 0.435 175.191 174.700 0.093 0.000 1.066 50 T CA -0.859 61.285 62.100 0.074 0.000 1.012 50 T CB 0.925 69.771 68.868 -0.037 0.000 1.184 50 T HN 0.480 nan 8.240 nan 0.000 0.522 51 L N 0.267 121.494 121.223 0.007 0.000 3.976 51 L HA -0.214 4.126 4.340 0.000 0.000 0.418 51 L C 0.214 177.189 176.870 0.175 0.000 1.177 51 L CA 0.970 55.824 54.840 0.022 0.000 0.968 51 L CB -1.938 40.033 42.059 -0.148 0.000 1.933 51 L HN 1.073 nan 8.230 nan 0.000 0.976 52 E N -1.504 118.791 120.200 0.160 0.000 2.252 52 E HA -0.054 4.296 4.350 0.000 0.000 0.199 52 E C 0.650 177.356 176.600 0.176 0.000 1.352 52 E CA 0.545 57.030 56.400 0.141 0.000 0.682 52 E CB -1.428 28.325 29.700 0.089 0.000 1.142 52 E HN 0.790 nan 8.360 nan 0.000 0.367 53 G N -0.281 108.657 108.800 0.230 0.000 2.317 53 G HA2 0.419 4.379 3.960 0.000 0.000 0.293 53 G HA3 0.419 4.379 3.960 0.000 0.000 0.293 53 G C -1.407 173.411 174.900 -0.138 0.000 1.287 53 G CA -1.071 44.020 45.100 -0.015 0.000 0.850 53 G HN 0.090 nan 8.290 nan 0.000 0.515 54 L N 0.063 120.925 121.223 -0.602 0.000 2.322 54 L HA 0.797 5.137 4.340 0.000 0.000 0.281 54 L C -1.117 175.239 176.870 -0.856 0.000 1.014 54 L CA -0.604 53.968 54.840 -0.447 0.000 0.815 54 L CB 1.407 43.322 42.059 -0.240 0.000 1.247 54 L HN 0.421 nan 8.230 nan 0.000 0.421 55 F N -0.083 119.871 119.950 0.007 0.000 2.608 55 F HA 0.288 4.815 4.527 0.000 0.000 0.309 55 F C -0.043 175.777 175.800 0.034 0.000 1.103 55 F CA -1.341 56.670 58.000 0.017 0.000 0.954 55 F CB 1.071 40.078 39.000 0.011 0.000 1.267 55 F HN 0.361 nan 8.300 nan 0.000 0.444 56 D N 2.439 122.972 120.400 0.222 0.000 2.662 56 D HA -0.103 4.537 4.640 0.000 0.000 0.233 56 D C 0.060 176.527 176.300 0.280 0.000 1.129 56 D CA 0.732 54.880 54.000 0.248 0.000 0.851 56 D CB 0.522 41.557 40.800 0.392 0.000 1.152 56 D HN 0.530 nan 8.370 nan 0.000 0.507 57 D N 3.523 124.082 120.400 0.264 0.000 2.423 57 D HA -0.025 4.615 4.640 0.000 0.000 0.238 57 D C -1.745 174.859 176.300 0.508 0.000 1.142 57 D CA -1.151 53.022 54.000 0.287 0.000 0.884 57 D CB 1.604 42.519 40.800 0.191 0.000 1.199 57 D HN 0.135 nan 8.370 nan 0.000 0.438 58 P HA -0.020 nan 4.420 nan 0.000 0.242 58 P C 0.466 177.887 177.300 0.202 0.000 1.176 58 P CA -0.230 62.918 63.100 0.080 0.000 0.859 58 P CB 0.214 31.890 31.700 -0.040 0.000 1.010 59 N N 1.378 120.227 118.700 0.248 0.000 2.381 59 N HA -0.040 4.700 4.740 0.000 0.000 0.288 59 N C 1.312 177.020 175.510 0.330 0.000 1.346 59 N CA 0.402 53.587 53.050 0.225 0.000 0.970 59 N CB 0.568 39.160 38.487 0.175 0.000 1.351 59 N HN -0.047 nan 8.380 nan 0.000 0.488 60 A N 5.082 128.042 122.820 0.234 0.000 1.870 60 A HA -0.297 4.023 4.320 0.000 0.000 0.219 60 A C 1.815 179.520 177.584 0.202 0.000 1.224 60 A CA 2.052 54.180 52.037 0.151 0.000 0.650 60 A CB -0.681 18.317 19.000 -0.002 0.000 0.836 60 A HN 0.749 nan 8.150 nan 0.000 0.454 61 E N -0.544 119.733 120.200 0.129 0.000 2.170 61 E HA -0.241 4.109 4.350 0.000 0.000 0.229 61 E C 2.058 178.741 176.600 0.138 0.000 1.074 61 E CA 2.244 58.704 56.400 0.101 0.000 0.930 61 E CB -1.366 28.379 29.700 0.075 0.000 0.806 61 E HN 0.700 nan 8.360 nan 0.000 0.478 62 T N -0.077 114.584 114.554 0.178 0.000 2.565 62 T HA -0.259 4.091 4.350 0.000 0.000 0.265 62 T C 1.535 176.342 174.700 0.180 0.000 1.082 62 T CA 1.936 64.127 62.100 0.153 0.000 1.173 62 T CB -0.885 68.084 68.868 0.169 0.000 0.864 62 T HN 0.260 nan 8.240 nan 0.000 0.425 63 W N 1.597 122.933 121.300 0.059 0.000 2.298 63 W HA -0.079 4.581 4.660 0.000 0.000 0.328 63 W C 2.967 179.484 176.519 -0.003 0.000 1.259 63 W CA 1.196 58.573 57.345 0.052 0.000 1.251 63 W CB -1.478 28.039 29.460 0.095 0.000 1.161 63 W HN 0.363 nan 8.180 nan 0.000 0.466 64 A N 0.213 123.175 122.820 0.237 0.000 1.870 64 A HA -0.374 3.946 4.320 0.000 0.000 0.219 64 A C 2.008 179.629 177.584 0.062 0.000 1.286 64 A CA 3.073 55.166 52.037 0.093 0.000 0.682 64 A CB -1.326 17.699 19.000 0.043 0.000 0.844 64 A HN 0.334 nan 8.150 nan 0.000 0.460 65 M N -1.101 118.524 119.600 0.042 0.000 2.204 65 M HA -0.309 4.171 4.480 0.000 0.000 0.255 65 M C 2.241 178.541 176.300 -0.000 0.000 1.073 65 M CA 2.347 57.648 55.300 0.001 0.000 1.084 65 M CB -0.830 31.763 32.600 -0.012 0.000 1.289 65 M HN 0.310 nan 8.290 nan 0.000 0.419 66 K N 0.800 121.203 120.400 0.006 0.000 2.015 66 K HA -0.194 4.126 4.320 0.000 0.000 0.220 66 K C 1.696 178.299 176.600 0.005 0.000 1.055 66 K CA 1.960 58.239 56.287 -0.014 0.000 0.951 66 K CB -1.126 31.347 32.500 -0.046 0.000 0.725 66 K HN 0.558 nan 8.250 nan 0.000 0.449 67 E N 0.899 121.119 120.200 0.034 0.000 2.065 67 E HA -0.226 4.124 4.350 0.000 0.000 0.201 67 E C 2.344 178.963 176.600 0.032 0.000 1.016 67 E CA 1.326 57.750 56.400 0.040 0.000 0.818 67 E CB -0.464 29.271 29.700 0.058 0.000 0.749 67 E HN 0.183 nan 8.360 nan 0.000 0.453 68 L N 0.799 122.042 121.223 0.033 0.000 1.987 68 L HA -0.321 4.019 4.340 0.000 0.000 0.230 68 L C 2.667 179.559 176.870 0.035 0.000 1.089 68 L CA 1.521 56.386 54.840 0.041 0.000 0.802 68 L CB -0.724 41.344 42.059 0.015 0.000 0.905 68 L HN 0.206 nan 8.230 nan 0.000 0.441 69 L N -0.612 120.616 121.223 0.009 0.000 2.017 69 L HA -0.256 4.084 4.340 0.000 0.000 0.234 69 L C 1.416 178.295 176.870 0.015 0.000 1.097 69 L CA 1.784 56.626 54.840 0.002 0.000 0.816 69 L CB -1.662 40.389 42.059 -0.014 0.000 0.914 69 L HN 0.498 nan 8.230 nan 0.000 0.444 70 T N -0.903 113.658 114.554 0.012 0.000 2.758 70 T HA 0.118 4.468 4.350 0.000 0.000 0.281 70 T C 1.274 175.987 174.700 0.022 0.000 0.963 70 T CA -0.021 62.087 62.100 0.013 0.000 1.201 70 T CB 0.901 69.775 68.868 0.010 0.000 0.906 70 T HN 0.431 nan 8.240 nan 0.000 0.528 71 G N 3.552 112.363 108.800 0.020 0.000 2.621 71 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 71 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 71 G C 1.321 176.226 174.900 0.008 0.000 1.127 71 G CA -0.109 45.003 45.100 0.019 0.000 0.747 71 G HN 0.865 nan 8.290 nan 0.000 0.561 72 R N -1.140 119.367 120.500 0.012 0.000 2.416 72 R HA 0.129 4.469 4.340 0.000 0.000 0.205 72 R C -0.254 176.052 176.300 0.009 0.000 1.150 72 R CA 0.063 56.169 56.100 0.010 0.000 1.139 72 R CB -0.335 29.975 30.300 0.018 0.000 0.861 72 R HN 0.302 nan 8.270 nan 0.000 0.480 73 L N -0.634 120.594 121.223 0.008 0.000 2.415 73 L HA 0.468 4.808 4.340 0.000 0.000 0.256 73 L C -1.127 175.726 176.870 -0.029 0.000 1.010 73 L CA -1.357 53.489 54.840 0.009 0.000 0.826 73 L CB 2.518 44.603 42.059 0.044 0.000 1.405 73 L HN -0.112 nan 8.230 nan 0.000 0.410 74 V N 0.174 120.052 119.914 -0.060 0.000 2.971 74 V HA 0.821 4.941 4.120 0.000 0.000 0.309 74 V C -1.001 175.006 176.094 -0.146 0.000 1.130 74 V CA -0.674 61.488 62.300 -0.230 0.000 0.964 74 V CB 1.565 33.247 31.823 -0.235 0.000 1.029 74 V HN 0.789 nan 8.190 nan 0.000 0.427 75 F N 0.755 120.702 119.950 -0.005 0.000 2.664 75 F HA 1.123 5.650 4.527 0.000 0.000 0.329 75 F C 0.167 175.967 175.800 -0.000 0.000 1.090 75 F CA -0.839 57.158 58.000 -0.005 0.000 0.978 75 F CB 1.622 40.620 39.000 -0.003 0.000 1.378 75 F HN 1.107 nan 8.300 nan 0.000 0.495 76 G N 0.154 109.131 108.800 0.296 0.000 2.579 76 G HA2 0.366 4.326 3.960 0.000 0.000 0.292 76 G HA3 0.366 4.326 3.960 0.000 0.000 0.292 76 G C -0.841 174.150 174.900 0.153 0.000 1.484 76 G CA -0.498 44.716 45.100 0.190 0.000 0.813 76 G HN 0.831 nan 8.290 nan 0.000 0.515 77 E N 0.015 120.286 120.200 0.119 0.000 2.106 77 E HA -0.044 4.306 4.350 0.000 0.000 0.192 77 E C 0.689 177.322 176.600 0.055 0.000 0.984 77 E CA 1.390 57.838 56.400 0.080 0.000 0.806 77 E CB 0.142 29.881 29.700 0.066 0.000 0.750 77 E HN 0.423 nan 8.360 nan 0.000 0.458 78 N N -0.959 117.769 118.700 0.046 0.000 2.629 78 N HA 0.163 4.903 4.740 0.000 0.000 0.277 78 N C -0.649 174.874 175.510 0.021 0.000 1.188 78 N CA -0.096 52.973 53.050 0.030 0.000 0.835 78 N CB 0.619 39.120 38.487 0.024 0.000 1.420 78 N HN 0.037 nan 8.380 nan 0.000 0.542 79 L N 1.133 122.367 121.223 0.018 0.000 2.349 79 L HA 0.447 4.787 4.340 0.000 0.000 0.200 79 L C 0.662 177.533 176.870 0.003 0.000 1.064 79 L CA 0.193 55.036 54.840 0.005 0.000 0.821 79 L CB -0.049 42.009 42.059 -0.001 0.000 1.027 79 L HN 0.405 nan 8.230 nan 0.000 0.476 80 V N -4.334 115.584 119.914 0.006 0.000 3.165 80 V HA 0.622 4.742 4.120 0.000 0.000 0.309 80 V C -2.754 173.345 176.094 0.008 0.000 1.267 80 V CA -1.949 60.354 62.300 0.005 0.000 1.067 80 V CB 0.878 32.703 31.823 0.003 0.000 1.082 80 V HN -0.113 nan 8.190 nan 0.000 0.451 81 P HA 0.392 nan 4.420 nan 0.000 0.282 81 P C 0.566 177.872 177.300 0.010 0.000 1.262 81 P CA -0.115 62.990 63.100 0.008 0.000 0.773 81 P CB 0.662 32.367 31.700 0.007 0.000 0.879 82 E N 1.270 121.476 120.200 0.010 0.000 2.245 82 E HA -0.319 4.031 4.350 0.000 0.000 0.217 82 E C 0.416 177.024 176.600 0.014 0.000 1.069 82 E CA 2.068 58.475 56.400 0.012 0.000 0.877 82 E CB -0.196 29.511 29.700 0.011 0.000 0.757 82 E HN 0.579 nan 8.360 nan 0.000 0.464 83 D N -1.135 119.273 120.400 0.014 0.000 2.338 83 D HA 0.045 4.685 4.640 0.000 0.000 0.208 83 D C 1.691 178.003 176.300 0.019 0.000 0.997 83 D CA 0.051 54.062 54.000 0.018 0.000 0.880 83 D CB 0.057 40.867 40.800 0.016 0.000 0.980 83 D HN -0.028 nan 8.370 nan 0.000 0.509 84 R N 0.729 121.238 120.500 0.015 0.000 2.139 84 R HA -0.141 4.199 4.340 0.000 0.000 0.243 84 R C 1.734 178.046 176.300 0.019 0.000 1.145 84 R CA 0.853 56.962 56.100 0.016 0.000 0.976 84 R CB -0.293 30.013 30.300 0.011 0.000 0.866 84 R HN 0.251 nan 8.270 nan 0.000 0.449 85 L N -0.046 121.187 121.223 0.016 0.000 1.915 85 L HA -0.260 4.080 4.340 0.000 0.000 0.225 85 L C 2.428 179.313 176.870 0.025 0.000 1.084 85 L CA 1.610 56.458 54.840 0.012 0.000 0.788 85 L CB -1.443 40.618 42.059 0.003 0.000 0.892 85 L HN 0.102 nan 8.230 nan 0.000 0.434 86 Q N 0.771 120.593 119.800 0.037 0.000 2.103 86 Q HA -0.325 4.015 4.340 0.000 0.000 0.213 86 Q C 2.117 178.169 176.000 0.088 0.000 1.008 86 Q CA 2.394 58.244 55.803 0.078 0.000 0.879 86 Q CB -0.580 28.201 28.738 0.072 0.000 0.946 86 Q HN 0.460 nan 8.270 nan 0.000 0.413 87 K N 0.992 121.426 120.400 0.057 0.000 1.977 87 K HA -0.286 4.034 4.320 0.000 0.000 0.231 87 K C 2.003 178.635 176.600 0.053 0.000 1.040 87 K CA 2.216 58.531 56.287 0.047 0.000 1.029 87 K CB -0.175 32.343 32.500 0.030 0.000 0.737 87 K HN 0.281 nan 8.250 nan 0.000 0.446 88 E N 0.319 120.544 120.200 0.042 0.000 2.153 88 E HA -0.221 4.129 4.350 0.000 0.000 0.194 88 E C 2.100 178.739 176.600 0.065 0.000 0.988 88 E CA 1.292 57.714 56.400 0.036 0.000 0.811 88 E CB -0.244 29.470 29.700 0.022 0.000 0.746 88 E HN 0.521 nan 8.360 nan 0.000 0.466 89 M N 1.199 120.857 119.600 0.096 0.000 2.117 89 M HA -0.186 4.294 4.480 0.000 0.000 0.262 89 M C 1.660 178.139 176.300 0.299 0.000 1.065 89 M CA 1.679 57.077 55.300 0.162 0.000 1.114 89 M CB 0.079 32.681 32.600 0.003 0.000 1.361 89 M HN -0.051 nan 8.290 nan 0.000 0.408 90 E N -0.548 119.814 120.200 0.270 0.000 2.347 90 E HA -0.132 4.218 4.350 0.000 0.000 0.196 90 E C 1.933 178.621 176.600 0.146 0.000 1.008 90 E CA 0.577 57.139 56.400 0.269 0.000 0.852 90 E CB 0.075 29.874 29.700 0.166 0.000 0.783 90 E HN 0.578 nan 8.360 nan 0.000 0.505 91 R N 0.480 121.031 120.500 0.085 0.000 2.052 91 R HA 0.021 4.361 4.340 0.000 0.000 0.226 91 R C 2.417 178.685 176.300 -0.054 0.000 1.145 91 R CA 0.961 57.069 56.100 0.014 0.000 0.952 91 R CB -0.250 30.047 30.300 -0.005 0.000 0.847 91 R HN 0.112 nan 8.270 nan 0.000 0.431 92 I N -0.108 120.371 120.570 -0.152 0.000 2.163 92 I HA -0.233 3.937 4.170 0.000 0.000 0.243 92 I C 0.265 176.067 176.117 -0.526 0.000 1.085 92 I CA 1.296 62.315 61.300 -0.468 0.000 1.347 92 I CB -0.128 37.347 38.000 -0.874 0.000 1.044 92 I HN 0.126 nan 8.210 nan 0.000 0.408 93 Y N -0.462 119.884 120.300 0.077 0.000 2.805 93 Y HA 0.367 4.917 4.550 0.000 0.000 0.339 93 Y C -1.971 174.010 175.900 0.134 0.000 1.012 93 Y CA -2.811 55.353 58.100 0.106 0.000 1.262 93 Y CB -0.057 38.480 38.460 0.127 0.000 1.100 93 Y HN -0.140 nan 8.280 nan 0.000 0.559 94 P HA -0.220 nan 4.420 nan 0.000 0.217 94 P C 1.442 178.759 177.300 0.028 0.000 1.148 94 P CA 2.543 65.692 63.100 0.082 0.000 0.834 94 P CB 0.337 32.064 31.700 0.045 0.000 0.783 95 G N -0.975 107.858 108.800 0.054 0.000 2.629 95 G HA2 -0.407 3.553 3.960 0.000 0.000 0.313 95 G HA3 -0.407 3.553 3.960 0.000 0.000 0.313 95 G C 0.142 175.012 174.900 -0.049 0.000 1.217 95 G CA 0.656 45.733 45.100 -0.039 0.000 0.994 95 G HN 0.531 nan 8.290 nan 0.000 0.549 96 E N 0.000 120.140 120.200 -0.100 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 96 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440