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 3psr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNTQAERSII GMIDMFHKYT RRDDKIDKPS LLTMMKENFP NFLSAcDKKG DATA SEQUENCE TNYLADVFEK KDKNEDKKID FSEFLSLLGD IATDYHKQSH GAAPcS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 N N 2.096 120.800 118.700 0.007 0.000 2.400 2 N HA 0.445 5.184 4.740 -0.001 0.000 0.288 2 N C -0.080 175.435 175.510 0.008 0.000 1.024 2 N CA -0.241 52.814 53.050 0.008 0.000 0.894 2 N CB 1.725 40.218 38.487 0.011 0.000 1.173 2 N HN 0.778 nan 8.380 nan 0.000 0.487 3 T N -0.970 113.588 114.554 0.008 0.000 2.813 3 T HA 0.040 4.389 4.350 -0.001 0.000 0.297 3 T C 1.346 176.050 174.700 0.008 0.000 1.036 3 T CA -0.151 61.954 62.100 0.007 0.000 1.044 3 T CB 0.962 69.834 68.868 0.006 0.000 0.993 3 T HN 0.404 nan 8.240 nan 0.000 0.535 4 Q N 0.947 120.751 119.800 0.007 0.000 2.133 4 Q HA -0.141 4.198 4.340 -0.001 0.000 0.208 4 Q C 2.488 178.493 176.000 0.009 0.000 0.991 4 Q CA 2.377 58.184 55.803 0.007 0.000 0.867 4 Q CB -0.944 27.797 28.738 0.005 0.000 0.911 4 Q HN 0.935 nan 8.270 nan 0.000 0.417 5 A N 0.208 123.032 122.820 0.008 0.000 1.858 5 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 5 A C 1.890 179.482 177.584 0.013 0.000 1.190 5 A CA 1.795 53.837 52.037 0.008 0.000 0.617 5 A CB -0.623 18.380 19.000 0.006 0.000 0.827 5 A HN 0.487 nan 8.150 nan 0.000 0.443 6 E N -0.584 119.624 120.200 0.013 0.000 2.051 6 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 6 E C 2.355 178.969 176.600 0.023 0.000 0.991 6 E CA 1.243 57.654 56.400 0.017 0.000 0.799 6 E CB -0.170 29.538 29.700 0.013 0.000 0.748 6 E HN 0.515 nan 8.360 nan 0.000 0.449 7 R N 0.322 120.834 120.500 0.021 0.000 2.091 7 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 7 R C 2.620 178.940 176.300 0.033 0.000 1.136 7 R CA 1.393 57.509 56.100 0.025 0.000 0.959 7 R CB -0.457 29.855 30.300 0.020 0.000 0.856 7 R HN 0.065 nan 8.270 nan 0.000 0.437 8 S N 0.676 116.392 115.700 0.027 0.000 2.383 8 S HA -0.123 4.346 4.470 -0.001 0.000 0.229 8 S C 1.940 176.569 174.600 0.049 0.000 1.030 8 S CA 1.014 59.233 58.200 0.030 0.000 1.002 8 S CB -0.107 63.103 63.200 0.017 0.000 0.829 8 S HN 0.239 nan 8.310 nan 0.000 0.467 9 I N 0.698 121.296 120.570 0.048 0.000 2.202 9 I HA -0.133 4.036 4.170 -0.001 0.000 0.242 9 I C 2.203 178.375 176.117 0.092 0.000 1.091 9 I CA 1.259 62.600 61.300 0.068 0.000 1.368 9 I CB -0.423 37.608 38.000 0.053 0.000 1.058 9 I HN 0.345 nan 8.210 nan 0.000 0.410 10 I N 0.834 121.445 120.570 0.069 0.000 2.264 10 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 10 I C 2.638 178.814 176.117 0.099 0.000 1.111 10 I CA 1.671 63.014 61.300 0.072 0.000 1.382 10 I CB -0.754 37.276 38.000 0.051 0.000 1.060 10 I HN 0.241 nan 8.210 nan 0.000 0.418 11 G N 0.532 109.387 108.800 0.092 0.000 2.440 11 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.218 11 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.218 11 G C 1.677 176.674 174.900 0.161 0.000 1.154 11 G CA 0.871 46.034 45.100 0.104 0.000 0.767 11 G HN 0.269 nan 8.290 nan 0.000 0.552 12 M N 0.066 119.780 119.600 0.188 0.000 2.149 12 M HA 0.073 4.552 4.480 -0.001 0.000 0.261 12 M C 2.442 178.989 176.300 0.411 0.000 1.064 12 M CA 1.192 56.674 55.300 0.304 0.000 1.102 12 M CB -0.304 32.458 32.600 0.270 0.000 1.369 12 M HN 0.170 nan 8.290 nan 0.000 0.408 13 I N -0.154 120.597 120.570 0.302 0.000 2.353 13 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 13 I C 1.679 177.905 176.117 0.182 0.000 1.119 13 I CA 0.994 62.433 61.300 0.231 0.000 1.417 13 I CB -0.606 37.432 38.000 0.065 0.000 1.078 13 I HN 0.252 nan 8.210 nan 0.000 0.421 14 D N 0.694 121.205 120.400 0.185 0.000 2.097 14 D HA -0.223 4.416 4.640 -0.001 0.000 0.195 14 D C 2.114 178.527 176.300 0.188 0.000 0.989 14 D CA 1.208 55.314 54.000 0.176 0.000 0.827 14 D CB -0.267 40.611 40.800 0.128 0.000 0.966 14 D HN 0.225 nan 8.370 nan 0.000 0.456 15 M N -0.413 119.320 119.600 0.222 0.000 2.082 15 M HA -0.227 4.252 4.480 -0.001 0.000 0.258 15 M C 2.068 178.543 176.300 0.292 0.000 1.069 15 M CA 1.346 56.812 55.300 0.276 0.000 1.102 15 M CB -0.198 32.596 32.600 0.324 0.000 1.336 15 M HN 0.006 nan 8.290 nan 0.000 0.404 16 F N 0.630 120.583 119.950 0.004 0.000 2.043 16 F HA -0.307 4.219 4.527 -0.002 0.000 0.297 16 F C 2.000 177.753 175.800 -0.078 0.000 1.121 16 F CA 2.466 60.258 58.000 -0.347 0.000 1.199 16 F CB -0.914 37.731 39.000 -0.590 0.000 0.968 16 F HN 0.295 nan 8.300 nan 0.000 0.478 17 H N -0.820 118.273 119.070 0.039 0.000 2.543 17 H HA -0.116 4.440 4.556 -0.001 0.000 0.286 17 H C 2.091 177.333 175.328 -0.144 0.000 1.037 17 H CA 0.784 56.785 56.048 -0.078 0.000 1.250 17 H CB -0.070 29.726 29.762 0.057 0.000 1.373 17 H HN 0.283 nan 8.280 nan 0.000 0.580 18 K N 0.374 120.757 120.400 -0.029 0.000 2.211 18 K HA -0.140 4.180 4.320 -0.001 0.000 0.203 18 K C 0.199 176.469 176.600 -0.550 0.000 1.050 18 K CA 1.127 57.235 56.287 -0.299 0.000 0.945 18 K CB 0.233 32.488 32.500 -0.408 0.000 0.732 18 K HN 0.383 nan 8.250 nan 0.000 0.451 19 Y N -0.658 119.555 120.300 -0.144 0.000 2.584 19 Y HA 0.089 4.639 4.550 -0.000 0.000 0.254 19 Y C 1.300 177.088 175.900 -0.186 0.000 1.177 19 Y CA -0.000 58.012 58.100 -0.145 0.000 1.216 19 Y CB 0.773 39.148 38.460 -0.141 0.000 1.172 19 Y HN 0.075 nan 8.280 nan 0.000 0.529 20 T N -2.989 111.497 114.554 -0.114 0.000 3.107 20 T HA 0.291 4.641 4.350 -0.001 0.000 0.249 20 T C 0.929 175.601 174.700 -0.048 0.000 1.096 20 T CA -0.031 62.006 62.100 -0.105 0.000 1.012 20 T CB 0.289 69.108 68.868 -0.082 0.000 0.977 20 T HN 0.204 nan 8.240 nan 0.000 0.527 21 R N 0.341 120.807 120.500 -0.055 0.000 3.895 21 R HA -0.187 4.153 4.340 -0.001 0.000 0.431 21 R C 0.940 177.212 176.300 -0.046 0.000 0.241 21 R CA 1.173 57.246 56.100 -0.046 0.000 1.369 21 R CB -0.792 29.493 30.300 -0.025 0.000 1.017 21 R HN 0.145 nan 8.270 nan 0.000 0.556 22 R N 1.537 122.016 120.500 -0.034 0.000 2.317 22 R HA 0.034 4.373 4.340 -0.001 0.000 0.208 22 R C 0.452 176.735 176.300 -0.027 0.000 0.914 22 R CA 0.864 56.942 56.100 -0.037 0.000 1.060 22 R CB -0.338 29.945 30.300 -0.029 0.000 1.015 22 R HN 0.523 nan 8.270 nan 0.000 0.498 23 D N -0.266 120.129 120.400 -0.009 0.000 2.607 23 D HA -0.002 4.637 4.640 -0.001 0.000 0.253 23 D C -0.040 176.286 176.300 0.044 0.000 1.171 23 D CA -0.361 53.648 54.000 0.014 0.000 1.084 23 D CB 0.274 41.090 40.800 0.028 0.000 1.203 23 D HN -0.095 nan 8.370 nan 0.000 0.629 24 D N -1.631 118.828 120.400 0.097 0.000 2.463 24 D HA 0.287 4.926 4.640 -0.001 0.000 0.224 24 D C -0.350 176.099 176.300 0.248 0.000 1.174 24 D CA -0.332 53.792 54.000 0.206 0.000 0.829 24 D CB 0.195 41.118 40.800 0.205 0.000 0.993 24 D HN 0.129 nan 8.370 nan 0.000 0.497 25 K N -0.359 120.119 120.400 0.130 0.000 2.536 25 K HA 0.578 4.897 4.320 -0.001 0.000 0.269 25 K C -1.257 175.364 176.600 0.034 0.000 0.965 25 K CA -0.615 55.755 56.287 0.138 0.000 0.860 25 K CB 2.522 35.115 32.500 0.155 0.000 1.423 25 K HN -0.062 nan 8.250 nan 0.000 0.438 26 I N 2.476 123.081 120.570 0.058 0.000 2.354 26 I HA 0.220 4.389 4.170 -0.001 0.000 0.292 26 I C -0.311 175.920 176.117 0.190 0.000 0.989 26 I CA -0.843 60.490 61.300 0.056 0.000 1.188 26 I CB 1.472 39.475 38.000 0.005 0.000 1.342 26 I HN 0.692 nan 8.210 nan 0.000 0.457 27 D N 5.116 125.586 120.400 0.118 0.000 2.377 27 D HA 0.072 4.711 4.640 -0.001 0.000 0.245 27 D C 0.951 177.218 176.300 -0.055 0.000 1.196 27 D CA -0.576 53.466 54.000 0.070 0.000 0.962 27 D CB 0.987 41.781 40.800 -0.011 0.000 1.127 27 D HN 0.488 nan 8.370 nan 0.000 0.471 28 K N 0.125 120.176 120.400 -0.582 0.000 2.009 28 K HA -0.109 4.211 4.320 -0.001 0.000 0.210 28 K C -0.852 175.554 176.600 -0.322 0.000 1.049 28 K CA 1.365 57.047 56.287 -1.007 0.000 0.929 28 K CB -0.966 30.722 32.500 -1.354 0.000 0.714 28 K HN 0.374 nan 8.250 nan 0.000 0.440 29 P HA -0.062 nan 4.420 nan 0.000 0.218 29 P C 0.966 178.259 177.300 -0.011 0.000 1.149 29 P CA 1.375 64.424 63.100 -0.084 0.000 0.817 29 P CB 0.062 31.724 31.700 -0.063 0.000 0.785 30 S N -0.118 115.588 115.700 0.010 0.000 2.383 30 S HA -0.107 4.362 4.470 -0.001 0.000 0.227 30 S C 1.862 176.494 174.600 0.054 0.000 1.026 30 S CA 0.843 59.098 58.200 0.091 0.000 0.981 30 S CB -1.081 62.186 63.200 0.111 0.000 0.818 30 S HN 0.082 nan 8.310 nan 0.000 0.472 31 L N 1.834 123.089 121.223 0.054 0.000 2.056 31 L HA 0.032 4.371 4.340 -0.001 0.000 0.207 31 L C 1.904 178.801 176.870 0.045 0.000 1.078 31 L CA 1.536 56.418 54.840 0.070 0.000 0.749 31 L CB -0.502 41.716 42.059 0.264 0.000 0.901 31 L HN 0.261 nan 8.230 nan 0.000 0.433 32 L N -1.072 120.188 121.223 0.061 0.000 2.079 32 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 32 L C 2.377 179.281 176.870 0.057 0.000 1.081 32 L CA 1.759 56.641 54.840 0.071 0.000 0.752 32 L CB -1.301 40.786 42.059 0.048 0.000 0.896 32 L HN 0.297 nan 8.230 nan 0.000 0.433 33 T N -0.328 114.251 114.554 0.041 0.000 2.674 33 T HA -0.256 4.094 4.350 -0.001 0.000 0.265 33 T C 1.904 176.605 174.700 0.002 0.000 1.039 33 T CA 1.460 63.603 62.100 0.070 0.000 1.150 33 T CB -0.209 68.749 68.868 0.151 0.000 0.864 33 T HN 0.257 nan 8.240 nan 0.000 0.427 34 M N 0.390 119.820 119.600 -0.284 0.000 2.106 34 M HA -0.154 4.326 4.480 -0.001 0.000 0.259 34 M C 2.091 178.323 176.300 -0.114 0.000 1.068 34 M CA 1.742 56.623 55.300 -0.699 0.000 1.100 34 M CB -0.319 31.636 32.600 -1.075 0.000 1.351 34 M HN 0.188 nan 8.290 nan 0.000 0.404 35 M N -0.062 119.566 119.600 0.046 0.000 2.086 35 M HA -0.204 4.275 4.480 -0.001 0.000 0.261 35 M C 1.993 178.429 176.300 0.227 0.000 1.067 35 M CA 1.862 57.300 55.300 0.230 0.000 1.116 35 M CB -1.183 31.545 32.600 0.213 0.000 1.348 35 M HN 0.186 nan 8.290 nan 0.000 0.407 36 K N 0.025 120.510 120.400 0.143 0.000 2.057 36 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 36 K C 1.906 178.569 176.600 0.105 0.000 1.050 36 K CA 1.174 57.537 56.287 0.127 0.000 0.935 36 K CB -0.000 32.559 32.500 0.098 0.000 0.715 36 K HN 0.390 nan 8.250 nan 0.000 0.439 37 E N -0.104 120.153 120.200 0.094 0.000 2.152 37 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 37 E C 1.195 177.807 176.600 0.019 0.000 0.983 37 E CA 0.728 57.176 56.400 0.080 0.000 0.818 37 E CB 0.143 29.930 29.700 0.144 0.000 0.758 37 E HN 0.320 nan 8.360 nan 0.000 0.467 38 N N -0.757 117.927 118.700 -0.028 0.000 2.273 38 N HA 0.064 4.804 4.740 -0.001 0.000 0.192 38 N C -0.215 174.918 175.510 -0.629 0.000 1.132 38 N CA 0.250 53.119 53.050 -0.301 0.000 0.887 38 N CB 0.753 39.037 38.487 -0.338 0.000 1.048 38 N HN 0.018 nan 8.380 nan 0.000 0.490 39 F N 1.246 121.242 119.950 0.076 0.000 2.679 39 F HA 0.363 4.891 4.527 0.001 0.000 0.354 39 F C -1.712 174.182 175.800 0.155 0.000 1.423 39 F CA -1.583 56.487 58.000 0.117 0.000 1.141 39 F CB 1.387 40.448 39.000 0.101 0.000 1.168 39 F HN -0.111 nan 8.300 nan 0.000 0.530 40 P HA -0.113 nan 4.420 nan 0.000 0.217 40 P C 0.899 178.287 177.300 0.146 0.000 1.151 40 P CA 1.433 64.621 63.100 0.147 0.000 0.828 40 P CB 0.413 32.164 31.700 0.084 0.000 0.788 41 N N -0.372 118.430 118.700 0.169 0.000 2.171 41 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 41 N C 1.805 177.413 175.510 0.162 0.000 1.021 41 N CA 0.817 53.956 53.050 0.148 0.000 0.854 41 N CB -0.900 37.684 38.487 0.163 0.000 0.994 41 N HN 0.118 nan 8.380 nan 0.000 0.426 42 F N 2.482 122.516 119.950 0.139 0.000 2.161 42 F HA -0.093 4.432 4.527 -0.003 0.000 0.300 42 F C 2.087 177.861 175.800 -0.042 0.000 1.089 42 F CA 0.992 59.014 58.000 0.038 0.000 1.282 42 F CB -0.284 38.780 39.000 0.106 0.000 1.010 42 F HN -0.090 nan 8.300 nan 0.000 0.485 43 L N -0.011 121.229 121.223 0.028 0.000 2.005 43 L HA -0.229 4.111 4.340 -0.001 0.000 0.207 43 L C 2.930 179.729 176.870 -0.119 0.000 1.072 43 L CA 1.622 56.416 54.840 -0.075 0.000 0.744 43 L CB -1.163 40.955 42.059 0.098 0.000 0.895 43 L HN 0.357 nan 8.230 nan 0.000 0.433 44 S N 0.374 116.048 115.700 -0.042 0.000 2.370 44 S HA -0.247 4.223 4.470 -0.001 0.000 0.226 44 S C 2.188 176.732 174.600 -0.093 0.000 1.033 44 S CA 1.098 59.272 58.200 -0.043 0.000 1.011 44 S CB -0.578 62.618 63.200 -0.006 0.000 0.852 44 S HN 0.358 nan 8.310 nan 0.000 0.457 45 A N 0.846 123.586 122.820 -0.133 0.000 1.917 45 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 45 A C 2.586 180.036 177.584 -0.223 0.000 1.182 45 A CA 1.780 53.714 52.037 -0.171 0.000 0.633 45 A CB -1.675 17.202 19.000 -0.205 0.000 0.819 45 A HN 0.753 nan 8.150 nan 0.000 0.448 46 c N -0.437 117.960 118.600 -0.338 0.000 2.432 46 c HA -0.083 4.486 4.570 -0.001 0.000 0.277 46 c C 2.398 176.405 174.090 -0.140 0.000 1.249 46 c CA 1.006 57.159 56.329 -0.293 0.000 1.725 46 c CB -1.142 41.130 42.510 -0.396 0.000 2.028 46 c HN 0.626 nan 8.230 nan 0.000 0.477 47 D N 0.644 120.980 120.400 -0.106 0.000 2.117 47 D HA -0.125 4.515 4.640 -0.001 0.000 0.197 47 D C 2.133 178.403 176.300 -0.049 0.000 0.987 47 D CA 1.042 55.010 54.000 -0.053 0.000 0.829 47 D CB -0.497 40.285 40.800 -0.031 0.000 0.961 47 D HN 0.510 nan 8.370 nan 0.000 0.460 48 K N 0.656 121.021 120.400 -0.059 0.000 2.103 48 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 48 K C 1.973 178.546 176.600 -0.046 0.000 1.048 48 K CA 0.844 57.103 56.287 -0.046 0.000 0.930 48 K CB 0.000 32.471 32.500 -0.048 0.000 0.716 48 K HN 0.010 nan 8.250 nan 0.000 0.444 49 K N -0.331 120.033 120.400 -0.060 0.000 2.486 49 K HA -0.078 4.242 4.320 -0.001 0.000 0.194 49 K C 0.542 177.120 176.600 -0.037 0.000 1.033 49 K CA 0.966 57.222 56.287 -0.051 0.000 1.004 49 K CB 0.231 32.692 32.500 -0.066 0.000 0.798 49 K HN 0.299 nan 8.250 nan 0.000 0.495 50 G N 0.756 109.536 108.800 -0.034 0.000 2.131 50 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.223 50 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.223 50 G C -0.182 174.708 174.900 -0.017 0.000 0.990 50 G CA 0.334 45.421 45.100 -0.022 0.000 0.671 50 G HN 0.336 nan 8.290 nan 0.000 0.521 51 T N 0.964 115.504 114.554 -0.023 0.000 2.786 51 T HA 0.457 4.806 4.350 -0.001 0.000 0.283 51 T C -0.056 174.649 174.700 0.008 0.000 0.992 51 T CA -0.532 61.564 62.100 -0.006 0.000 0.954 51 T CB 1.360 70.228 68.868 -0.001 0.000 0.934 51 T HN 0.347 nan 8.240 nan 0.000 0.440 52 N N 3.254 121.969 118.700 0.025 0.000 2.558 52 N HA 0.046 4.785 4.740 -0.001 0.000 0.233 52 N C 0.480 176.044 175.510 0.090 0.000 1.038 52 N CA -0.275 52.805 53.050 0.050 0.000 0.934 52 N CB 0.393 38.901 38.487 0.035 0.000 1.175 52 N HN 0.604 nan 8.380 nan 0.000 0.512 53 Y N 3.882 124.172 120.300 -0.017 0.000 2.193 53 Y HA -0.177 4.375 4.550 0.004 0.000 0.285 53 Y C 1.969 177.904 175.900 0.059 0.000 1.166 53 Y CA 1.614 59.730 58.100 0.027 0.000 1.181 53 Y CB 0.174 38.669 38.460 0.059 0.000 0.976 53 Y HN 0.598 nan 8.280 nan 0.000 0.520 54 L N -0.990 120.342 121.223 0.181 0.000 2.265 54 L HA -0.216 4.124 4.340 -0.001 0.000 0.215 54 L C 2.661 179.562 176.870 0.052 0.000 1.117 54 L CA 0.828 55.745 54.840 0.127 0.000 0.782 54 L CB -1.064 41.071 42.059 0.126 0.000 0.914 54 L HN 0.306 nan 8.230 nan 0.000 0.441 55 A N 1.028 123.863 122.820 0.025 0.000 1.948 55 A HA -0.244 4.075 4.320 -0.001 0.000 0.220 55 A C 1.598 179.183 177.584 0.000 0.000 1.177 55 A CA 2.356 54.399 52.037 0.009 0.000 0.636 55 A CB -0.290 18.709 19.000 -0.001 0.000 0.815 55 A HN 0.667 nan 8.150 nan 0.000 0.449 56 D N -2.511 117.867 120.400 -0.038 0.000 2.530 56 D HA 0.051 4.690 4.640 -0.001 0.000 0.253 56 D C 1.102 177.370 176.300 -0.054 0.000 1.338 56 D CA 0.498 54.481 54.000 -0.027 0.000 0.806 56 D CB -0.801 39.972 40.800 -0.046 0.000 1.160 56 D HN 0.194 nan 8.370 nan 0.000 0.514 57 V N 0.382 120.237 119.914 -0.099 0.000 2.250 57 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 57 V C 1.966 178.056 176.094 -0.007 0.000 1.060 57 V CA 2.005 64.228 62.300 -0.127 0.000 1.030 57 V CB -0.738 31.045 31.823 -0.068 0.000 0.643 57 V HN 0.186 nan 8.190 nan 0.000 0.445 58 F N 1.099 121.028 119.950 -0.035 0.000 2.095 58 F HA -0.175 4.349 4.527 -0.004 0.000 0.298 58 F C 2.251 178.042 175.800 -0.015 0.000 1.104 58 F CA 2.567 60.563 58.000 -0.007 0.000 1.232 58 F CB -0.310 38.694 39.000 0.006 0.000 0.987 58 F HN 0.270 nan 8.300 nan 0.000 0.475 59 E N 0.370 120.646 120.200 0.125 0.000 2.077 59 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 59 E C 2.131 178.691 176.600 -0.066 0.000 0.989 59 E CA 1.287 57.711 56.400 0.041 0.000 0.800 59 E CB -0.258 29.482 29.700 0.068 0.000 0.746 59 E HN 0.282 nan 8.360 nan 0.000 0.452 60 K N 0.208 120.561 120.400 -0.078 0.000 2.152 60 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 60 K C 1.417 177.943 176.600 -0.124 0.000 1.048 60 K CA 0.975 57.203 56.287 -0.098 0.000 0.933 60 K CB 0.079 32.508 32.500 -0.119 0.000 0.721 60 K HN -0.042 nan 8.250 nan 0.000 0.447 61 K N 0.420 120.715 120.400 -0.175 0.000 2.354 61 K HA 0.000 4.319 4.320 -0.001 0.000 0.194 61 K C 0.304 176.761 176.600 -0.237 0.000 1.045 61 K CA 0.258 56.435 56.287 -0.184 0.000 1.026 61 K CB -0.016 32.383 32.500 -0.168 0.000 0.866 61 K HN 0.013 nan 8.250 nan 0.000 0.530 62 D N 1.974 122.168 120.400 -0.342 0.000 2.688 62 D HA 0.024 4.664 4.640 -0.001 0.000 0.228 62 D C 0.970 177.180 176.300 -0.150 0.000 1.116 62 D CA 0.154 53.963 54.000 -0.318 0.000 1.023 62 D CB 0.062 40.581 40.800 -0.468 0.000 1.100 62 D HN -0.081 nan 8.370 nan 0.000 0.487 63 K N 0.842 121.175 120.400 -0.111 0.000 2.127 63 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 63 K C 1.143 177.717 176.600 -0.043 0.000 1.047 63 K CA 1.287 57.534 56.287 -0.068 0.000 0.927 63 K CB 0.103 32.569 32.500 -0.055 0.000 0.716 63 K HN 0.376 nan 8.250 nan 0.000 0.450 64 N N 0.392 119.070 118.700 -0.036 0.000 2.268 64 N HA -0.057 4.683 4.740 -0.001 0.000 0.204 64 N C -0.834 174.674 175.510 -0.004 0.000 1.124 64 N CA 0.320 53.363 53.050 -0.013 0.000 0.838 64 N CB 0.031 38.518 38.487 -0.001 0.000 0.994 64 N HN 0.133 nan 8.380 nan 0.000 0.489 65 E N 0.073 120.264 120.200 -0.014 0.000 2.494 65 E HA -0.229 4.120 4.350 -0.001 0.000 0.249 65 E C -0.657 175.966 176.600 0.038 0.000 1.184 65 E CA 1.030 57.436 56.400 0.010 0.000 0.727 65 E CB -1.425 28.284 29.700 0.016 0.000 1.281 65 E HN 0.733 nan 8.360 nan 0.000 0.405 66 D N 0.594 121.018 120.400 0.040 0.000 2.328 66 D HA -0.052 4.587 4.640 -0.001 0.000 0.226 66 D C 0.304 176.670 176.300 0.110 0.000 1.066 66 D CA -0.147 53.891 54.000 0.064 0.000 0.861 66 D CB 0.242 41.076 40.800 0.057 0.000 0.912 66 D HN 0.008 nan 8.370 nan 0.000 0.521 67 K N 0.007 120.500 120.400 0.155 0.000 3.071 67 K HA -0.158 4.161 4.320 -0.001 0.000 0.265 67 K C -0.439 176.416 176.600 0.426 0.000 1.060 67 K CA 0.687 57.172 56.287 0.330 0.000 0.767 67 K CB -1.483 31.152 32.500 0.224 0.000 1.241 67 K HN 0.427 nan 8.250 nan 0.000 0.486 68 K N -0.016 120.574 120.400 0.317 0.000 2.551 68 K HA 0.430 4.749 4.320 -0.001 0.000 0.269 68 K C -0.445 176.228 176.600 0.121 0.000 0.949 68 K CA -0.902 55.567 56.287 0.305 0.000 0.849 68 K CB 1.819 34.432 32.500 0.189 0.000 1.411 68 K HN -0.123 nan 8.250 nan 0.000 0.432 69 I N 3.478 124.142 120.570 0.157 0.000 2.330 69 I HA 0.099 4.268 4.170 -0.001 0.000 0.286 69 I C 0.151 176.408 176.117 0.232 0.000 1.025 69 I CA -0.798 60.560 61.300 0.097 0.000 1.197 69 I CB 0.554 38.617 38.000 0.105 0.000 1.358 69 I HN 0.567 nan 8.210 nan 0.000 0.467 70 D N 4.325 124.849 120.400 0.206 0.000 2.411 70 D HA 0.028 4.667 4.640 -0.001 0.000 0.251 70 D C 1.079 177.555 176.300 0.294 0.000 1.201 70 D CA -0.513 53.664 54.000 0.296 0.000 0.996 70 D CB 0.687 41.603 40.800 0.192 0.000 1.101 70 D HN 0.319 nan 8.370 nan 0.000 0.504 71 F N 0.445 120.404 119.950 0.016 0.000 2.154 71 F HA -0.248 4.278 4.527 -0.000 0.000 0.301 71 F C 2.419 178.166 175.800 -0.089 0.000 1.087 71 F CA 2.311 60.063 58.000 -0.413 0.000 1.274 71 F CB -0.328 38.343 39.000 -0.548 0.000 1.009 71 F HN 0.410 nan 8.300 nan 0.000 0.485 72 S N -0.518 115.201 115.700 0.032 0.000 2.368 72 S HA -0.206 4.263 4.470 -0.001 0.000 0.224 72 S C 1.848 176.391 174.600 -0.095 0.000 1.029 72 S CA 1.308 59.483 58.200 -0.041 0.000 0.988 72 S CB -0.816 62.402 63.200 0.030 0.000 0.838 72 S HN 0.607 nan 8.310 nan 0.000 0.462 73 E N 0.478 120.663 120.200 -0.025 0.000 2.110 73 E HA -0.071 4.278 4.350 -0.001 0.000 0.193 73 E C 1.722 178.297 176.600 -0.041 0.000 0.988 73 E CA 1.250 57.627 56.400 -0.038 0.000 0.804 73 E CB -0.353 29.332 29.700 -0.025 0.000 0.745 73 E HN 0.639 nan 8.360 nan 0.000 0.458 74 F N 1.709 121.552 119.950 -0.178 0.000 2.069 74 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 74 F C 1.883 177.492 175.800 -0.319 0.000 1.113 74 F CA 1.455 59.336 58.000 -0.199 0.000 1.214 74 F CB -0.373 38.521 39.000 -0.177 0.000 0.978 74 F HN -0.088 nan 8.300 nan 0.000 0.474 75 L N -0.334 120.504 121.223 -0.642 0.000 2.081 75 L HA -0.278 4.062 4.340 -0.001 0.000 0.212 75 L C 2.794 179.420 176.870 -0.406 0.000 1.080 75 L CA 1.686 56.146 54.840 -0.633 0.000 0.754 75 L CB -1.114 40.657 42.059 -0.480 0.000 0.893 75 L HN 0.358 nan 8.230 nan 0.000 0.433 76 S N 0.202 115.734 115.700 -0.280 0.000 2.368 76 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 76 S C 1.957 176.429 174.600 -0.213 0.000 1.030 76 S CA 1.230 59.310 58.200 -0.200 0.000 0.999 76 S CB -0.228 62.890 63.200 -0.137 0.000 0.844 76 S HN 0.299 nan 8.310 nan 0.000 0.459 77 L N 2.128 123.212 121.223 -0.232 0.000 1.990 77 L HA -0.019 4.321 4.340 -0.001 0.000 0.213 77 L C 2.185 178.858 176.870 -0.328 0.000 1.072 77 L CA 1.944 56.653 54.840 -0.218 0.000 0.755 77 L CB -0.955 41.004 42.059 -0.167 0.000 0.889 77 L HN 0.429 nan 8.230 nan 0.000 0.432 78 L N -0.668 120.272 121.223 -0.473 0.000 2.191 78 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 78 L C 2.503 179.173 176.870 -0.333 0.000 1.103 78 L CA 1.093 55.645 54.840 -0.480 0.000 0.769 78 L CB -1.583 40.136 42.059 -0.567 0.000 0.908 78 L HN 0.531 nan 8.230 nan 0.000 0.438 79 G N 0.126 108.761 108.800 -0.275 0.000 2.421 79 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 79 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 79 G C 1.129 175.940 174.900 -0.148 0.000 1.171 79 G CA 0.769 45.758 45.100 -0.184 0.000 0.775 79 G HN 0.323 nan 8.290 nan 0.000 0.543 80 D N 0.752 121.065 120.400 -0.144 0.000 2.149 80 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 80 D C 2.522 178.739 176.300 -0.139 0.000 0.990 80 D CA 0.709 54.658 54.000 -0.083 0.000 0.839 80 D CB -0.135 40.662 40.800 -0.005 0.000 0.948 80 D HN 0.409 nan 8.370 nan 0.000 0.460 81 I N 1.303 121.688 120.570 -0.309 0.000 2.193 81 I HA -0.209 3.961 4.170 -0.001 0.000 0.240 81 I C 2.662 178.727 176.117 -0.086 0.000 1.084 81 I CA 0.909 61.942 61.300 -0.445 0.000 1.365 81 I CB -0.417 37.120 38.000 -0.771 0.000 1.064 81 I HN -0.092 nan 8.210 nan 0.000 0.410 82 A N 0.622 123.385 122.820 -0.095 0.000 1.903 82 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 82 A C 2.388 180.023 177.584 0.085 0.000 1.191 82 A CA 2.837 54.875 52.037 0.002 0.000 0.638 82 A CB -1.327 17.632 19.000 -0.068 0.000 0.823 82 A HN 0.422 nan 8.150 nan 0.000 0.451 83 T N -0.801 113.769 114.554 0.027 0.000 2.788 83 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 83 T C 1.648 176.413 174.700 0.108 0.000 1.044 83 T CA 1.794 63.934 62.100 0.066 0.000 1.139 83 T CB -0.405 68.473 68.868 0.017 0.000 0.867 83 T HN 0.758 nan 8.240 nan 0.000 0.454 84 D N -0.487 119.959 120.400 0.076 0.000 2.097 84 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 84 D C 1.655 177.978 176.300 0.039 0.000 0.984 84 D CA 1.010 55.041 54.000 0.052 0.000 0.826 84 D CB -0.146 40.695 40.800 0.068 0.000 0.973 84 D HN 0.452 nan 8.370 nan 0.000 0.460 85 Y N -0.275 120.062 120.300 0.062 0.000 2.352 85 Y HA -0.148 4.402 4.550 -0.001 0.000 0.292 85 Y C 2.386 178.352 175.900 0.110 0.000 1.136 85 Y CA 1.562 59.709 58.100 0.080 0.000 1.227 85 Y CB -0.480 38.017 38.460 0.063 0.000 0.991 85 Y HN 0.278 nan 8.280 nan 0.000 0.545 86 H N 0.919 120.090 119.070 0.168 0.000 2.290 86 H HA -0.165 4.390 4.556 -0.002 0.000 0.298 86 H C 1.788 177.202 175.328 0.144 0.000 1.087 86 H CA 1.815 57.942 56.048 0.132 0.000 1.291 86 H CB 0.171 29.969 29.762 0.060 0.000 1.369 86 H HN 0.295 nan 8.280 nan 0.000 0.492 87 K N 0.375 120.745 120.400 -0.051 0.000 2.103 87 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 87 K C 2.414 178.994 176.600 -0.034 0.000 1.048 87 K CA 1.418 57.630 56.287 -0.125 0.000 0.930 87 K CB -0.166 32.303 32.500 -0.051 0.000 0.716 87 K HN 0.499 nan 8.250 nan 0.000 0.444 88 Q N 0.597 120.394 119.800 -0.004 0.000 2.135 88 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 88 Q C 2.229 178.243 176.000 0.024 0.000 0.981 88 Q CA 1.907 57.709 55.803 -0.002 0.000 0.856 88 Q CB -0.133 28.589 28.738 -0.027 0.000 0.902 88 Q HN 0.391 nan 8.270 nan 0.000 0.425 89 S N -0.492 115.239 115.700 0.052 0.000 2.469 89 S HA -0.152 4.318 4.470 -0.001 0.000 0.238 89 S C 1.114 175.666 174.600 -0.081 0.000 0.998 89 S CA 0.814 59.026 58.200 0.020 0.000 0.957 89 S CB -0.209 63.032 63.200 0.068 0.000 0.764 89 S HN 0.441 nan 8.310 nan 0.000 0.514 90 H N 0.421 119.411 119.070 -0.134 0.000 2.507 90 H HA 0.343 4.898 4.556 -0.001 0.000 0.294 90 H C 1.657 176.941 175.328 -0.072 0.000 1.064 90 H CA 0.185 56.164 56.048 -0.115 0.000 1.138 90 H CB 0.405 30.066 29.762 -0.168 0.000 1.515 90 H HN 0.619 nan 8.280 nan 0.000 0.547 91 G N 1.182 109.992 108.800 0.017 0.000 3.211 91 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.206 91 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.206 91 G C 0.687 175.586 174.900 -0.003 0.000 1.418 91 G CA -0.145 44.956 45.100 0.002 0.000 0.958 91 G HN 0.610 nan 8.290 nan 0.000 0.567 92 A N 1.033 123.853 122.820 -0.001 0.000 2.671 92 A HA 0.457 4.776 4.320 -0.001 0.000 0.227 92 A C 1.140 178.707 177.584 -0.028 0.000 1.122 92 A CA 1.800 53.828 52.037 -0.015 0.000 0.846 92 A CB -0.321 18.668 19.000 -0.018 0.000 1.001 92 A HN 2.400 nan 8.150 nan 0.000 0.506 93 A N 2.427 125.226 122.820 -0.035 0.000 2.316 93 A HA 0.668 4.987 4.320 -0.001 0.000 0.284 93 A C -2.214 175.326 177.584 -0.074 0.000 1.115 93 A CA -1.588 50.419 52.037 -0.050 0.000 0.812 93 A CB -0.233 18.740 19.000 -0.045 0.000 1.064 93 A HN 0.668 nan 8.150 nan 0.000 0.489 94 P HA 0.121 nan 4.420 nan 0.000 0.268 94 P C -0.035 177.172 177.300 -0.155 0.000 1.208 94 P CA 0.160 63.165 63.100 -0.157 0.000 0.777 94 P CB 0.169 31.762 31.700 -0.179 0.000 0.875 95 c N 1.950 120.446 118.600 -0.174 0.000 2.735 95 c HA -0.065 4.504 4.570 -0.001 0.000 0.256 95 c C 0.426 174.475 174.090 -0.069 0.000 1.159 95 c CA 1.078 57.301 56.329 -0.176 0.000 2.626 95 c CB -2.831 39.469 42.510 -0.349 0.000 1.597 95 c HN 0.690 nan 8.230 nan 0.000 0.412 96 S N 0.000 115.693 115.700 -0.012 0.000 2.498 96 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 96 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 96 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 96 S HN 0.000 nan 8.310 nan 0.000 0.517