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 3fbn_1_B DATA FIRST_RESID 17 DATA SEQUENCE SDQNPLPTRF EVELEFIQSL ANIQYVTYLL TQQQIWKSPN FKNYLKYLEY DATA SEQUENCE WCNPPYSQCI VYPNCLFILK LLNGFMESAI VNEDGLLEGL DELP 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.605 174.600 0.009 0.000 1.055 17 S CA 0.000 58.204 58.200 0.007 0.000 1.107 17 S CB 0.000 63.204 63.200 0.006 0.000 0.593 18 D N 2.322 122.727 120.400 0.009 0.000 2.403 18 D HA -0.079 4.563 4.640 0.004 0.000 0.227 18 D C 0.183 176.490 176.300 0.012 0.000 0.995 18 D CA 0.546 54.552 54.000 0.010 0.000 0.928 18 D CB -0.274 40.531 40.800 0.009 0.000 0.887 18 D HN 0.467 nan 8.370 nan 0.000 0.529 19 Q N 0.693 120.500 119.800 0.012 0.000 2.235 19 Q HA 0.374 4.716 4.340 0.004 0.000 0.250 19 Q C 0.047 176.058 176.000 0.017 0.000 0.909 19 Q CA -0.261 55.551 55.803 0.014 0.000 0.910 19 Q CB 1.254 30.000 28.738 0.013 0.000 1.223 19 Q HN 0.300 nan 8.270 nan 0.000 0.432 20 N N 1.586 120.298 118.700 0.021 0.000 2.525 20 N HA 0.518 5.260 4.740 0.004 0.000 0.270 20 N C -2.718 172.809 175.510 0.028 0.000 1.321 20 N CA -1.568 51.497 53.050 0.025 0.000 0.797 20 N CB 0.543 39.048 38.487 0.029 0.000 1.529 20 N HN 0.268 nan 8.380 nan 0.000 0.491 21 P HA 0.005 nan 4.420 nan 0.000 0.271 21 P C -0.180 177.143 177.300 0.038 0.000 1.212 21 P CA 0.081 63.201 63.100 0.033 0.000 0.788 21 P CB 0.523 32.245 31.700 0.036 0.000 0.865 22 L N 2.350 123.596 121.223 0.038 0.000 2.473 22 L HA 0.241 4.583 4.340 0.004 0.000 0.268 22 L C -1.466 175.439 176.870 0.059 0.000 1.215 22 L CA -1.742 53.124 54.840 0.044 0.000 0.823 22 L CB -0.553 41.529 42.059 0.039 0.000 1.099 22 L HN 0.392 nan 8.230 nan 0.000 0.483 23 P HA 0.133 nan 4.420 nan 0.000 0.272 23 P C -0.447 176.920 177.300 0.112 0.000 1.230 23 P CA -0.380 62.779 63.100 0.097 0.000 0.788 23 P CB 0.585 32.344 31.700 0.099 0.000 0.949 24 T N 0.636 115.281 114.554 0.151 0.000 2.770 24 T HA 0.153 4.506 4.350 0.004 0.000 0.281 24 T C 1.499 176.325 174.700 0.210 0.000 0.981 24 T CA -0.407 61.799 62.100 0.176 0.000 0.955 24 T CB 0.816 69.817 68.868 0.222 0.000 1.060 24 T HN 0.417 nan 8.240 nan 0.000 0.531 25 R N -0.409 120.225 120.500 0.223 0.000 2.073 25 R HA -0.020 4.322 4.340 0.004 0.000 0.229 25 R C 2.172 178.678 176.300 0.343 0.000 1.120 25 R CA 1.176 57.422 56.100 0.244 0.000 0.967 25 R CB -0.416 30.008 30.300 0.208 0.000 0.862 25 R HN 0.641 nan 8.270 nan 0.000 0.436 26 F N 1.882 121.976 119.950 0.240 0.000 2.069 26 F HA -0.201 4.328 4.527 0.004 0.000 0.298 26 F C 1.904 177.934 175.800 0.384 0.000 1.113 26 F CA 2.031 60.234 58.000 0.339 0.000 1.214 26 F CB -0.154 39.007 39.000 0.268 0.000 0.978 26 F HN 0.092 nan 8.300 nan 0.000 0.474 27 E N -0.341 120.134 120.200 0.458 0.000 2.160 27 E HA -0.194 4.158 4.350 0.004 0.000 0.195 27 E C 2.262 178.963 176.600 0.168 0.000 0.991 27 E CA 1.492 58.065 56.400 0.287 0.000 0.810 27 E CB -0.258 29.604 29.700 0.270 0.000 0.742 27 E HN 0.337 nan 8.360 nan 0.000 0.466 28 V N 1.261 121.292 119.914 0.194 0.000 2.488 28 V HA -0.183 3.940 4.120 0.004 0.000 0.246 28 V C 1.911 178.130 176.094 0.209 0.000 1.046 28 V CA 1.557 63.960 62.300 0.171 0.000 1.053 28 V CB -0.277 31.641 31.823 0.159 0.000 0.679 28 V HN 0.215 nan 8.190 nan 0.000 0.458 29 E N -0.176 120.186 120.200 0.271 0.000 2.158 29 E HA -0.137 4.215 4.350 0.004 0.000 0.191 29 E C 2.087 178.766 176.600 0.132 0.000 0.982 29 E CA 0.793 57.413 56.400 0.366 0.000 0.823 29 E CB -0.053 29.987 29.700 0.567 0.000 0.766 29 E HN 0.435 nan 8.360 nan 0.000 0.468 30 L N 1.754 122.945 121.223 -0.054 0.000 2.027 30 L HA -0.148 4.194 4.340 0.004 0.000 0.206 30 L C 1.948 178.606 176.870 -0.353 0.000 1.074 30 L CA 1.797 56.276 54.840 -0.601 0.000 0.745 30 L CB -0.124 41.629 42.059 -0.510 0.000 0.898 30 L HN -0.019 nan 8.230 nan 0.000 0.433 31 E N -1.185 118.948 120.200 -0.113 0.000 2.110 31 E HA -0.258 4.095 4.350 0.004 0.000 0.193 31 E C 1.968 178.542 176.600 -0.044 0.000 0.988 31 E CA 1.581 57.942 56.400 -0.064 0.000 0.804 31 E CB -0.271 29.437 29.700 0.014 0.000 0.745 31 E HN 0.563 nan 8.360 nan 0.000 0.458 32 F N 1.187 121.079 119.950 -0.097 0.000 2.118 32 F HA -0.044 4.484 4.527 0.002 0.000 0.293 32 F C 2.156 177.911 175.800 -0.076 0.000 1.102 32 F CA 0.833 58.818 58.000 -0.024 0.000 1.247 32 F CB -0.249 38.815 39.000 0.107 0.000 1.017 32 F HN -0.113 nan 8.300 nan 0.000 0.475 33 I N 0.298 120.728 120.570 -0.233 0.000 2.315 33 I HA -0.358 3.814 4.170 0.004 0.000 0.251 33 I C 2.083 177.951 176.117 -0.415 0.000 1.125 33 I CA 1.698 62.748 61.300 -0.417 0.000 1.392 33 I CB -0.309 37.354 38.000 -0.561 0.000 1.065 33 I HN 0.363 nan 8.210 nan 0.000 0.424 34 Q N -0.087 119.478 119.800 -0.392 0.000 2.245 34 Q HA -0.114 4.228 4.340 0.004 0.000 0.201 34 Q C 2.113 177.895 176.000 -0.364 0.000 0.955 34 Q CA 1.518 57.126 55.803 -0.326 0.000 0.870 34 Q CB 0.099 28.672 28.738 -0.275 0.000 0.945 34 Q HN 0.645 nan 8.270 nan 0.000 0.461 35 S N 0.111 115.590 115.700 -0.369 0.000 2.561 35 S HA 0.028 4.501 4.470 0.004 0.000 0.225 35 S C 1.625 176.125 174.600 -0.167 0.000 0.977 35 S CA 0.278 58.265 58.200 -0.356 0.000 0.926 35 S CB -0.139 62.796 63.200 -0.442 0.000 0.769 35 S HN 0.297 nan 8.310 nan 0.000 0.533 36 L N 0.823 121.941 121.223 -0.175 0.000 2.622 36 L HA 0.164 4.506 4.340 0.004 0.000 0.233 36 L C 2.571 179.408 176.870 -0.054 0.000 1.156 36 L CA 0.579 55.374 54.840 -0.074 0.000 0.866 36 L CB -0.656 41.306 42.059 -0.162 0.000 0.980 36 L HN 0.432 nan 8.230 nan 0.000 0.448 37 A N -0.099 122.664 122.820 -0.094 0.000 2.119 37 A HA -0.101 4.221 4.320 0.004 0.000 0.217 37 A C 1.132 178.702 177.584 -0.022 0.000 1.153 37 A CA 0.529 52.538 52.037 -0.047 0.000 0.692 37 A CB -0.334 18.629 19.000 -0.061 0.000 0.799 37 A HN 0.421 nan 8.150 nan 0.000 0.458 38 N N 0.974 119.656 118.700 -0.030 0.000 2.457 38 N HA 0.187 4.929 4.740 0.004 0.000 0.250 38 N C 0.655 176.199 175.510 0.055 0.000 0.982 38 N CA -0.476 52.575 53.050 0.002 0.000 0.941 38 N CB 0.596 39.060 38.487 -0.039 0.000 1.120 38 N HN 0.073 nan 8.380 nan 0.000 0.505 39 I N 2.389 122.983 120.570 0.039 0.000 2.264 39 I HA -0.261 3.911 4.170 0.004 0.000 0.248 39 I C 2.045 178.192 176.117 0.050 0.000 1.111 39 I CA 1.025 62.346 61.300 0.035 0.000 1.382 39 I CB -0.786 37.228 38.000 0.023 0.000 1.060 39 I HN 0.604 nan 8.210 nan 0.000 0.418 40 Q N 0.088 119.926 119.800 0.063 0.000 2.112 40 Q HA -0.264 4.078 4.340 0.004 0.000 0.206 40 Q C 2.229 178.313 176.000 0.140 0.000 0.987 40 Q CA 1.849 57.701 55.803 0.082 0.000 0.858 40 Q CB -1.069 27.710 28.738 0.069 0.000 0.905 40 Q HN 0.568 nan 8.270 nan 0.000 0.420 41 Y N 1.598 121.907 120.300 0.015 0.000 2.163 41 Y HA -0.154 4.397 4.550 0.002 0.000 0.288 41 Y C 2.318 178.283 175.900 0.109 0.000 1.136 41 Y CA 0.893 59.015 58.100 0.037 0.000 1.147 41 Y CB -0.341 38.098 38.460 -0.035 0.000 0.987 41 Y HN -0.150 nan 8.280 nan 0.000 0.509 42 V N -0.202 119.694 119.914 -0.030 0.000 2.469 42 V HA -0.346 3.776 4.120 0.004 0.000 0.251 42 V C 2.220 178.282 176.094 -0.055 0.000 1.064 42 V CA 2.374 64.619 62.300 -0.092 0.000 1.066 42 V CB -1.193 30.608 31.823 -0.035 0.000 0.667 42 V HN 0.491 nan 8.190 nan 0.000 0.461 43 T N -0.984 113.565 114.554 -0.009 0.000 2.737 43 T HA -0.208 4.144 4.350 0.004 0.000 0.265 43 T C 1.746 176.463 174.700 0.029 0.000 1.038 43 T CA 1.774 63.874 62.100 0.001 0.000 1.144 43 T CB -0.401 68.480 68.868 0.022 0.000 0.866 43 T HN 0.605 nan 8.240 nan 0.000 0.434 44 Y N 1.765 122.026 120.300 -0.066 0.000 2.298 44 Y HA -0.143 4.406 4.550 -0.001 0.000 0.287 44 Y C 1.814 177.663 175.900 -0.085 0.000 1.164 44 Y CA 1.092 59.157 58.100 -0.059 0.000 1.229 44 Y CB -0.457 37.982 38.460 -0.036 0.000 0.977 44 Y HN 0.162 nan 8.280 nan 0.000 0.538 45 L N -0.813 120.364 121.223 -0.077 0.000 2.084 45 L HA -0.159 4.183 4.340 0.004 0.000 0.202 45 L C 2.308 179.276 176.870 0.163 0.000 1.074 45 L CA 0.851 55.637 54.840 -0.091 0.000 0.757 45 L CB -0.647 41.394 42.059 -0.031 0.000 0.918 45 L HN 0.231 nan 8.230 nan 0.000 0.444 46 L N 0.020 121.370 121.223 0.213 0.000 2.353 46 L HA -0.119 4.224 4.340 0.004 0.000 0.220 46 L C 1.596 178.589 176.870 0.205 0.000 1.133 46 L CA 1.296 56.270 54.840 0.223 0.000 0.798 46 L CB -0.776 41.228 42.059 -0.091 0.000 0.922 46 L HN 0.431 nan 8.230 nan 0.000 0.445 47 T N -3.062 111.538 114.554 0.076 0.000 3.221 47 T HA 0.249 4.601 4.350 0.004 0.000 0.246 47 T C 0.316 174.963 174.700 -0.090 0.000 0.952 47 T CA -0.640 61.467 62.100 0.011 0.000 0.994 47 T CB 0.256 69.097 68.868 -0.044 0.000 1.127 47 T HN -0.050 nan 8.240 nan 0.000 0.549 48 Q N 1.045 120.842 119.800 -0.004 0.000 2.257 48 Q HA 0.452 4.794 4.340 0.004 0.000 0.262 48 Q C 0.419 176.387 176.000 -0.054 0.000 0.997 48 Q CA -0.519 55.167 55.803 -0.196 0.000 0.873 48 Q CB 2.323 30.794 28.738 -0.445 0.000 1.312 48 Q HN 0.485 nan 8.270 nan 0.000 0.450 49 Q N 0.533 120.266 119.800 -0.111 0.000 2.304 49 Q HA -0.041 4.301 4.340 0.004 0.000 0.204 49 Q C 1.523 177.462 176.000 -0.101 0.000 0.936 49 Q CA 0.785 56.571 55.803 -0.028 0.000 0.878 49 Q CB -0.005 28.714 28.738 -0.032 0.000 0.983 49 Q HN 0.491 nan 8.270 nan 0.000 0.516 50 Q N 1.437 121.115 119.800 -0.203 0.000 2.079 50 Q HA -0.055 4.287 4.340 0.004 0.000 0.200 50 Q C 1.903 177.715 176.000 -0.313 0.000 0.974 50 Q CA 1.473 57.153 55.803 -0.206 0.000 0.840 50 Q CB -0.194 28.429 28.738 -0.191 0.000 0.898 50 Q HN 0.631 nan 8.270 nan 0.000 0.430 51 I N -2.729 117.463 120.570 -0.631 0.000 2.916 51 I HA -0.058 4.114 4.170 0.004 0.000 0.267 51 I C 0.661 176.365 176.117 -0.688 0.000 1.263 51 I CA 0.876 61.659 61.300 -0.862 0.000 1.471 51 I CB -0.487 36.634 38.000 -1.466 0.000 1.089 51 I HN 0.196 nan 8.210 nan 0.000 0.468 52 W N 1.372 122.662 121.300 -0.017 0.000 3.220 52 W HA 0.316 4.977 4.660 0.002 0.000 0.328 52 W C 2.091 178.624 176.519 0.024 0.000 1.205 52 W CA -0.813 56.551 57.345 0.031 0.000 1.773 52 W CB 0.122 29.597 29.460 0.026 0.000 1.086 52 W HN -0.125 nan 8.180 nan 0.000 0.622 53 K N 1.118 121.591 120.400 0.121 0.000 1.984 53 K HA -0.061 4.261 4.320 0.004 0.000 0.209 53 K C 1.181 177.833 176.600 0.087 0.000 1.046 53 K CA 1.369 57.705 56.287 0.082 0.000 0.934 53 K CB -0.377 32.135 32.500 0.021 0.000 0.717 53 K HN -0.029 nan 8.250 nan 0.000 0.438 54 S N 0.979 116.719 115.700 0.066 0.000 2.578 54 S HA 0.224 4.696 4.470 0.004 0.000 0.283 54 S C -1.990 172.687 174.600 0.129 0.000 1.195 54 S CA -1.460 56.784 58.200 0.073 0.000 1.050 54 S CB 1.440 64.661 63.200 0.035 0.000 1.012 54 S HN -0.006 nan 8.310 nan 0.000 0.511 55 P HA -0.027 nan 4.420 nan 0.000 0.239 55 P C 0.390 177.784 177.300 0.156 0.000 1.184 55 P CA 0.562 63.753 63.100 0.152 0.000 0.760 55 P CB -0.167 31.595 31.700 0.103 0.000 0.884 56 N N 0.197 118.973 118.700 0.126 0.000 2.007 56 N HA -0.191 4.551 4.740 0.004 0.000 0.197 56 N C 1.395 177.015 175.510 0.184 0.000 1.050 56 N CA 1.314 54.431 53.050 0.111 0.000 0.856 56 N CB -1.166 37.354 38.487 0.055 0.000 1.050 56 N HN 0.046 nan 8.380 nan 0.000 0.423 57 F N 1.806 121.791 119.950 0.059 0.000 2.095 57 F HA -0.158 4.373 4.527 0.007 0.000 0.298 57 F C 2.293 178.268 175.800 0.292 0.000 1.104 57 F CA 1.505 59.578 58.000 0.121 0.000 1.232 57 F CB -0.302 38.643 39.000 -0.092 0.000 0.987 57 F HN -0.017 nan 8.300 nan 0.000 0.475 58 K N 0.081 120.736 120.400 0.424 0.000 2.074 58 K HA -0.256 4.066 4.320 0.004 0.000 0.209 58 K C 1.787 178.491 176.600 0.174 0.000 1.048 58 K CA 2.028 58.508 56.287 0.320 0.000 0.926 58 K CB -0.317 32.369 32.500 0.309 0.000 0.713 58 K HN 0.222 nan 8.250 nan 0.000 0.444 59 N N -0.200 118.599 118.700 0.165 0.000 2.244 59 N HA -0.151 4.592 4.740 0.004 0.000 0.183 59 N C 1.513 177.123 175.510 0.168 0.000 1.016 59 N CA 0.905 54.038 53.050 0.138 0.000 0.866 59 N CB -0.425 38.132 38.487 0.117 0.000 0.980 59 N HN 0.302 nan 8.380 nan 0.000 0.430 60 Y N 1.538 121.839 120.300 0.002 0.000 2.163 60 Y HA 0.013 4.566 4.550 0.004 0.000 0.288 60 Y C 2.003 177.948 175.900 0.076 0.000 1.136 60 Y CA 1.165 59.272 58.100 0.013 0.000 1.147 60 Y CB -0.444 37.940 38.460 -0.127 0.000 0.987 60 Y HN -0.050 nan 8.280 nan 0.000 0.509 61 L N 0.110 121.284 121.223 -0.082 0.000 2.191 61 L HA -0.215 4.127 4.340 0.004 0.000 0.212 61 L C 2.549 179.388 176.870 -0.052 0.000 1.103 61 L CA 1.585 56.354 54.840 -0.118 0.000 0.769 61 L CB -0.486 41.533 42.059 -0.067 0.000 0.908 61 L HN 0.131 nan 8.230 nan 0.000 0.438 62 K N -0.288 120.124 120.400 0.019 0.000 2.103 62 K HA -0.220 4.102 4.320 0.004 0.000 0.204 62 K C 2.257 178.880 176.600 0.039 0.000 1.052 62 K CA 1.164 57.468 56.287 0.030 0.000 0.945 62 K CB -0.141 32.394 32.500 0.057 0.000 0.722 62 K HN 0.239 nan 8.250 nan 0.000 0.443 63 Y N 1.004 121.274 120.300 -0.050 0.000 2.256 63 Y HA -0.167 4.385 4.550 0.003 0.000 0.288 63 Y C 1.440 177.344 175.900 0.005 0.000 1.155 63 Y CA 1.277 59.364 58.100 -0.021 0.000 1.203 63 Y CB -0.094 38.359 38.460 -0.012 0.000 0.980 63 Y HN -0.005 nan 8.280 nan 0.000 0.530 64 L N 0.617 121.641 121.223 -0.331 0.000 2.551 64 L HA -0.091 4.252 4.340 0.004 0.000 0.228 64 L C 1.688 178.317 176.870 -0.402 0.000 1.153 64 L CA 0.738 55.296 54.840 -0.469 0.000 0.851 64 L CB -0.372 41.518 42.059 -0.282 0.000 0.959 64 L HN 0.297 nan 8.230 nan 0.000 0.451 65 E N -0.427 119.628 120.200 -0.241 0.000 2.533 65 E HA -0.203 4.149 4.350 0.004 0.000 0.201 65 E C 1.429 177.921 176.600 -0.179 0.000 1.097 65 E CA 0.399 56.707 56.400 -0.154 0.000 0.887 65 E CB 0.077 29.734 29.700 -0.072 0.000 0.855 65 E HN 0.660 nan 8.360 nan 0.000 0.540 66 Y N -2.795 117.291 120.300 -0.356 0.000 2.509 66 Y HA -0.049 4.503 4.550 0.003 0.000 0.293 66 Y C 1.257 176.864 175.900 -0.488 0.000 1.133 66 Y CA 0.100 57.899 58.100 -0.502 0.000 1.283 66 Y CB -0.732 37.234 38.460 -0.823 0.000 1.001 66 Y HN 0.042 nan 8.280 nan 0.000 0.555 67 W N -0.659 120.222 121.300 -0.698 0.000 2.678 67 W HA 0.049 4.712 4.660 0.004 0.000 0.256 67 W C 1.706 178.165 176.519 -0.099 0.000 1.280 67 W CA 0.571 57.688 57.345 -0.379 0.000 1.345 67 W CB -0.319 28.849 29.460 -0.486 0.000 1.118 67 W HN 0.095 nan 8.180 nan 0.000 0.629 68 C N 0.381 119.736 119.300 0.091 0.000 2.491 68 C HA -0.000 4.462 4.460 0.004 0.000 0.277 68 C C 0.550 175.607 174.990 0.111 0.000 1.455 68 C CA 0.426 59.498 59.018 0.090 0.000 1.758 68 C CB -2.320 25.445 27.740 0.040 0.000 1.745 68 C HN 0.204 nan 8.230 nan 0.000 0.558 69 N N 0.478 119.267 118.700 0.148 0.000 2.328 69 N HA 0.404 5.146 4.740 0.004 0.000 0.299 69 N C -2.894 172.742 175.510 0.210 0.000 1.179 69 N CA -1.293 51.849 53.050 0.154 0.000 0.793 69 N CB 1.537 40.105 38.487 0.134 0.000 1.366 69 N HN -0.035 nan 8.380 nan 0.000 0.493 70 P HA 0.164 nan 4.420 nan 0.000 0.274 70 P C -2.111 175.213 177.300 0.039 0.000 1.237 70 P CA -1.018 62.136 63.100 0.089 0.000 0.793 70 P CB 0.536 32.267 31.700 0.051 0.000 0.977 71 P HA 0.034 nan 4.420 nan 0.000 0.245 71 P C 1.083 178.343 177.300 -0.067 0.000 1.212 71 P CA 0.751 63.774 63.100 -0.128 0.000 0.774 71 P CB -0.235 31.330 31.700 -0.225 0.000 0.999 72 Y N 1.361 121.742 120.300 0.135 0.000 2.114 72 Y HA -0.239 4.313 4.550 0.004 0.000 0.284 72 Y C 2.839 178.967 175.900 0.380 0.000 1.143 72 Y CA 1.867 60.100 58.100 0.221 0.000 1.135 72 Y CB -1.288 37.161 38.460 -0.018 0.000 0.980 72 Y HN 0.029 nan 8.280 nan 0.000 0.499 73 S N 0.220 116.167 115.700 0.413 0.000 2.402 73 S HA -0.319 4.153 4.470 0.004 0.000 0.233 73 S C 1.546 176.271 174.600 0.210 0.000 1.030 73 S CA 1.604 59.978 58.200 0.290 0.000 1.003 73 S CB -0.771 62.544 63.200 0.191 0.000 0.813 73 S HN 0.587 nan 8.310 nan 0.000 0.477 74 Q N -0.353 119.557 119.800 0.184 0.000 2.508 74 Q HA 0.038 4.380 4.340 0.004 0.000 0.214 74 Q C 1.617 177.709 176.000 0.152 0.000 0.979 74 Q CA 0.989 56.872 55.803 0.132 0.000 0.911 74 Q CB -0.550 28.247 28.738 0.098 0.000 0.969 74 Q HN 0.702 nan 8.270 nan 0.000 0.504 75 C N -0.005 119.435 119.300 0.234 0.000 2.791 75 C HA 0.176 4.638 4.460 0.004 0.000 0.288 75 C C 0.901 175.950 174.990 0.098 0.000 1.271 75 C CA -0.686 58.471 59.018 0.231 0.000 1.726 75 C CB 0.077 28.088 27.740 0.451 0.000 2.145 75 C HN 0.367 nan 8.230 nan 0.000 0.572 76 I N 2.145 122.753 120.570 0.063 0.000 2.662 76 I HA 0.006 4.178 4.170 0.004 0.000 0.285 76 I C 1.084 177.191 176.117 -0.016 0.000 1.161 76 I CA 0.791 62.077 61.300 -0.023 0.000 1.415 76 I CB 0.084 38.077 38.000 -0.012 0.000 1.385 76 I HN 0.035 nan 8.210 nan 0.000 0.552 77 V N 7.285 127.179 119.914 -0.033 0.000 3.307 77 V HA -0.026 4.097 4.120 0.004 0.000 0.253 77 V C 0.025 175.939 176.094 -0.300 0.000 1.149 77 V CA 0.615 62.817 62.300 -0.164 0.000 1.112 77 V CB -0.435 31.248 31.823 -0.234 0.000 0.777 77 V HN 0.567 nan 8.190 nan 0.000 0.464 78 Y N 0.580 120.835 120.300 -0.076 0.000 2.842 78 Y HA 0.377 4.930 4.550 0.005 0.000 0.334 78 Y C -1.783 174.078 175.900 -0.065 0.000 1.019 78 Y CA -2.215 55.843 58.100 -0.070 0.000 1.258 78 Y CB 0.946 39.353 38.460 -0.088 0.000 1.106 78 Y HN 0.163 nan 8.280 nan 0.000 0.545 79 P HA -0.102 nan 4.420 nan 0.000 0.221 79 P C 1.041 178.375 177.300 0.056 0.000 1.150 79 P CA 1.154 64.274 63.100 0.034 0.000 0.800 79 P CB 0.500 32.203 31.700 0.005 0.000 0.787 80 N N -0.172 118.569 118.700 0.069 0.000 2.272 80 N HA -0.147 4.595 4.740 0.004 0.000 0.185 80 N C 1.765 177.339 175.510 0.107 0.000 1.014 80 N CA 1.439 54.544 53.050 0.092 0.000 0.870 80 N CB -1.203 37.332 38.487 0.080 0.000 0.975 80 N HN 0.337 nan 8.380 nan 0.000 0.433 81 C N -0.195 119.134 119.300 0.048 0.000 2.422 81 C HA 0.059 4.521 4.460 0.004 0.000 0.279 81 C C 2.543 177.522 174.990 -0.018 0.000 1.305 81 C CA 0.055 59.062 59.018 -0.018 0.000 1.757 81 C CB -1.459 26.224 27.740 -0.095 0.000 1.962 81 C HN 0.317 nan 8.230 nan 0.000 0.499 82 L N -0.600 120.634 121.223 0.018 0.000 2.156 82 L HA 0.026 4.369 4.340 0.004 0.000 0.208 82 L C 2.698 179.613 176.870 0.074 0.000 1.095 82 L CA 1.633 56.489 54.840 0.028 0.000 0.770 82 L CB -0.741 41.349 42.059 0.052 0.000 0.914 82 L HN 0.392 nan 8.230 nan 0.000 0.439 83 F N 1.018 120.955 119.950 -0.021 0.000 2.074 83 F HA -0.147 4.382 4.527 0.003 0.000 0.293 83 F C 2.297 178.086 175.800 -0.018 0.000 1.116 83 F CA 1.355 59.347 58.000 -0.014 0.000 1.212 83 F CB -0.216 38.779 39.000 -0.009 0.000 0.998 83 F HN -0.160 nan 8.300 nan 0.000 0.471 84 I N 0.193 120.742 120.570 -0.035 0.000 2.248 84 I HA -0.316 3.857 4.170 0.004 0.000 0.248 84 I C 2.385 178.405 176.117 -0.161 0.000 1.107 84 I CA 1.322 62.540 61.300 -0.136 0.000 1.373 84 I CB -0.651 37.340 38.000 -0.015 0.000 1.055 84 I HN 0.304 nan 8.210 nan 0.000 0.418 85 L N 0.854 122.010 121.223 -0.111 0.000 2.012 85 L HA -0.216 4.126 4.340 0.004 0.000 0.210 85 L C 2.437 179.242 176.870 -0.110 0.000 1.073 85 L CA 1.959 56.740 54.840 -0.098 0.000 0.748 85 L CB -0.670 41.336 42.059 -0.089 0.000 0.891 85 L HN 0.046 nan 8.230 nan 0.000 0.431 86 K N -0.456 119.858 120.400 -0.142 0.000 2.057 86 K HA -0.128 4.194 4.320 0.004 0.000 0.207 86 K C 2.205 178.701 176.600 -0.172 0.000 1.049 86 K CA 1.564 57.768 56.287 -0.138 0.000 0.931 86 K CB -0.528 31.893 32.500 -0.132 0.000 0.714 86 K HN 0.400 nan 8.250 nan 0.000 0.440 87 L N 0.385 121.428 121.223 -0.300 0.000 2.005 87 L HA -0.206 4.136 4.340 0.004 0.000 0.207 87 L C 2.471 179.281 176.870 -0.101 0.000 1.072 87 L CA 0.684 55.370 54.840 -0.255 0.000 0.744 87 L CB -0.438 41.384 42.059 -0.394 0.000 0.895 87 L HN 0.114 nan 8.230 nan 0.000 0.433 88 L N 0.436 121.591 121.223 -0.112 0.000 2.089 88 L HA -0.280 4.063 4.340 0.004 0.000 0.213 88 L C 2.258 179.161 176.870 0.056 0.000 1.079 88 L CA 1.809 56.622 54.840 -0.045 0.000 0.758 88 L CB -0.891 41.139 42.059 -0.048 0.000 0.891 88 L HN 0.296 nan 8.230 nan 0.000 0.433 89 N N -0.312 118.398 118.700 0.016 0.000 2.080 89 N HA -0.101 4.641 4.740 0.004 0.000 0.189 89 N C 1.785 177.321 175.510 0.042 0.000 1.036 89 N CA 1.506 54.577 53.050 0.035 0.000 0.846 89 N CB -0.847 37.642 38.487 0.003 0.000 1.015 89 N HN 0.486 nan 8.380 nan 0.000 0.423 90 G N 0.240 109.053 108.800 0.022 0.000 2.422 90 G HA2 -0.255 3.708 3.960 0.004 0.000 0.218 90 G HA3 -0.255 3.708 3.960 0.004 0.000 0.218 90 G C 1.447 176.366 174.900 0.031 0.000 1.146 90 G CA 0.348 45.457 45.100 0.014 0.000 0.769 90 G HN 0.309 nan 8.290 nan 0.000 0.547 91 F N 1.008 120.912 119.950 -0.077 0.000 2.120 91 F HA -0.166 4.363 4.527 0.003 0.000 0.300 91 F C 2.621 178.370 175.800 -0.085 0.000 1.095 91 F CA 1.769 59.718 58.000 -0.085 0.000 1.249 91 F CB 0.011 38.949 39.000 -0.103 0.000 0.995 91 F HN 0.020 nan 8.300 nan 0.000 0.480 92 M N 0.647 120.281 119.600 0.057 0.000 2.117 92 M HA -0.190 4.293 4.480 0.004 0.000 0.262 92 M C 2.033 178.270 176.300 -0.105 0.000 1.065 92 M CA 1.675 56.961 55.300 -0.024 0.000 1.114 92 M CB -1.394 31.253 32.600 0.079 0.000 1.361 92 M HN 0.310 nan 8.290 nan 0.000 0.408 93 E N 0.259 120.416 120.200 -0.072 0.000 2.049 93 E HA -0.181 4.172 4.350 0.004 0.000 0.198 93 E C 1.881 178.413 176.600 -0.113 0.000 1.007 93 E CA 1.987 58.347 56.400 -0.066 0.000 0.809 93 E CB -0.422 29.253 29.700 -0.043 0.000 0.749 93 E HN 0.574 nan 8.360 nan 0.000 0.450 94 S N 0.823 116.422 115.700 -0.169 0.000 2.496 94 S HA 0.219 4.691 4.470 0.004 0.000 0.224 94 S C 1.052 175.482 174.600 -0.284 0.000 0.996 94 S CA 0.033 58.118 58.200 -0.192 0.000 0.927 94 S CB 0.020 63.112 63.200 -0.180 0.000 0.774 94 S HN 0.315 nan 8.310 nan 0.000 0.524 95 A N 1.960 124.527 122.820 -0.422 0.000 2.546 95 A HA 0.448 4.770 4.320 0.004 0.000 0.243 95 A C 0.072 177.494 177.584 -0.270 0.000 1.063 95 A CA -0.131 51.587 52.037 -0.531 0.000 0.757 95 A CB -0.436 18.169 19.000 -0.659 0.000 0.991 95 A HN 0.527 nan 8.150 nan 0.000 0.503 96 I N 3.173 123.610 120.570 -0.222 0.000 2.312 96 I HA 0.265 4.437 4.170 0.004 0.000 0.290 96 I C -0.369 175.694 176.117 -0.090 0.000 1.008 96 I CA -0.585 60.642 61.300 -0.122 0.000 1.226 96 I CB 1.520 39.462 38.000 -0.096 0.000 1.371 96 I HN 0.313 nan 8.210 nan 0.000 0.468 97 V N 5.475 125.358 119.914 -0.052 0.000 2.432 97 V HA 0.214 4.336 4.120 0.004 0.000 0.275 97 V C 0.466 176.563 176.094 0.006 0.000 1.043 97 V CA -0.668 61.623 62.300 -0.015 0.000 0.925 97 V CB 1.151 32.995 31.823 0.035 0.000 0.985 97 V HN 0.750 nan 8.190 nan 0.000 0.466 98 N N 3.460 122.169 118.700 0.014 0.000 2.235 98 N HA 0.010 4.752 4.740 0.004 0.000 0.231 98 N C 1.012 176.542 175.510 0.033 0.000 1.330 98 N CA 0.281 53.342 53.050 0.019 0.000 0.898 98 N CB 0.550 39.050 38.487 0.022 0.000 1.151 98 N HN 0.690 nan 8.380 nan 0.000 0.472 99 E N -1.152 119.064 120.200 0.026 0.000 2.299 99 E HA -0.044 4.308 4.350 0.004 0.000 0.193 99 E C 0.358 176.978 176.600 0.033 0.000 0.998 99 E CA 0.769 57.185 56.400 0.027 0.000 0.851 99 E CB 0.155 29.865 29.700 0.017 0.000 0.795 99 E HN 0.541 nan 8.360 nan 0.000 0.492 100 D N -0.991 119.431 120.400 0.037 0.000 2.197 100 D HA 0.045 4.687 4.640 0.004 0.000 0.212 100 D C 1.580 177.915 176.300 0.059 0.000 0.963 100 D CA 1.364 55.386 54.000 0.036 0.000 0.864 100 D CB 0.327 41.144 40.800 0.028 0.000 1.009 100 D HN 0.319 nan 8.370 nan 0.000 0.479 101 G N 0.020 108.878 108.800 0.096 0.000 3.609 101 G HA2 -0.107 3.855 3.960 0.004 0.000 0.219 101 G HA3 -0.107 3.855 3.960 0.004 0.000 0.219 101 G C 0.050 175.095 174.900 0.242 0.000 0.951 101 G CA -0.084 45.128 45.100 0.186 0.000 0.867 101 G HN 0.234 nan 8.290 nan 0.000 0.478 102 L N 3.047 124.349 121.223 0.132 0.000 2.706 102 L HA 0.314 4.657 4.340 0.004 0.000 0.282 102 L C 0.254 177.142 176.870 0.031 0.000 1.219 102 L CA 0.240 55.130 54.840 0.082 0.000 0.935 102 L CB 0.100 42.184 42.059 0.041 0.000 1.204 102 L HN 0.172 nan 8.230 nan 0.000 0.491 103 L N 6.238 127.434 121.223 -0.046 0.000 2.385 103 L HA 0.120 4.462 4.340 0.004 0.000 0.281 103 L C 1.594 178.442 176.870 -0.035 0.000 1.106 103 L CA 0.156 54.929 54.840 -0.111 0.000 0.856 103 L CB 0.662 42.574 42.059 -0.246 0.000 1.186 103 L HN 0.865 nan 8.230 nan 0.000 0.453 104 E N 3.566 123.746 120.200 -0.034 0.000 2.068 104 E HA -0.265 4.088 4.350 0.004 0.000 0.207 104 E C 1.751 178.350 176.600 -0.001 0.000 1.032 104 E CA 1.828 58.215 56.400 -0.020 0.000 0.839 104 E CB -0.037 29.642 29.700 -0.036 0.000 0.758 104 E HN 0.899 nan 8.360 nan 0.000 0.457 105 G N 0.071 108.879 108.800 0.012 0.000 2.653 105 G HA2 -0.109 3.853 3.960 0.004 0.000 0.212 105 G HA3 -0.109 3.853 3.960 0.004 0.000 0.212 105 G C 1.275 176.218 174.900 0.072 0.000 1.138 105 G CA 0.591 45.720 45.100 0.049 0.000 0.782 105 G HN 0.283 nan 8.290 nan 0.000 0.535 106 L N 0.215 121.467 121.223 0.048 0.000 2.781 106 L HA 0.154 4.496 4.340 0.004 0.000 0.245 106 L C 2.103 178.975 176.870 0.004 0.000 1.118 106 L CA 0.398 55.249 54.840 0.018 0.000 0.918 106 L CB 0.228 42.280 42.059 -0.012 0.000 1.246 106 L HN 0.116 nan 8.230 nan 0.000 0.526 107 D N 1.657 122.060 120.400 0.005 0.000 2.191 107 D HA -0.337 4.306 4.640 0.004 0.000 0.195 107 D C 1.451 177.752 176.300 0.002 0.000 1.003 107 D CA 2.187 56.189 54.000 0.003 0.000 0.867 107 D CB -0.269 40.533 40.800 0.003 0.000 0.926 107 D HN 0.661 nan 8.370 nan 0.000 0.450 108 E N 0.722 120.925 120.200 0.003 0.000 2.204 108 E HA -0.079 4.273 4.350 0.004 0.000 0.194 108 E C 1.250 177.851 176.600 0.002 0.000 0.989 108 E CA 0.168 56.569 56.400 0.003 0.000 0.824 108 E CB -0.290 29.413 29.700 0.004 0.000 0.756 108 E HN 0.330 nan 8.360 nan 0.000 0.477 109 L N 1.967 123.190 121.223 -0.001 0.000 2.476 109 L HA 0.256 4.598 4.340 0.004 0.000 0.255 109 L C -1.547 175.323 176.870 -0.000 0.000 1.218 109 L CA -1.830 53.008 54.840 -0.002 0.000 0.819 109 L CB -0.547 41.507 42.059 -0.009 0.000 1.119 109 L HN 0.059 nan 8.230 nan 0.000 0.485 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.103 63.100 0.005 0.000 0.800 110 P CB 0.000 31.703 31.700 0.006 0.000 0.726