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 2zfw_1_D DATA FIRST_RESID 23 DATA SEQUENCE MDFEDIYRFF QDPPPHYLSK ELAVCYVLAV LRHEDSYGTE LIQHLETHWP DATA SEQUENCE NYRLSDTVLY TALKFLEDEQ IISGYWKKVE GRGRPRRMYQ LAQANDDRSR DATA SEQUENCE DLAQLWERYL SS 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.269 176.300 -0.052 0.000 1.140 23 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 23 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 24 D N 2.815 123.211 120.400 -0.007 0.000 2.595 24 D HA 0.373 5.013 4.640 -0.001 0.000 0.268 24 D C 0.333 176.649 176.300 0.026 0.000 1.181 24 D CA -0.279 53.754 54.000 0.054 0.000 1.085 24 D CB 0.341 41.224 40.800 0.138 0.000 1.186 24 D HN 0.501 nan 8.370 nan 0.000 0.621 25 F N -0.070 119.927 119.950 0.079 0.000 2.186 25 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 25 F C 2.414 178.354 175.800 0.234 0.000 1.090 25 F CA 0.920 59.002 58.000 0.137 0.000 1.307 25 F CB -0.230 38.886 39.000 0.193 0.000 1.019 25 F HN 0.398 nan 8.300 nan 0.000 0.489 26 E N 0.195 120.614 120.200 0.365 0.000 2.515 26 E HA -0.169 4.181 4.350 -0.001 0.000 0.201 26 E C 0.830 177.564 176.600 0.224 0.000 1.071 26 E CA 0.700 57.281 56.400 0.301 0.000 0.880 26 E CB -0.078 29.737 29.700 0.192 0.000 0.828 26 E HN 0.382 nan 8.360 nan 0.000 0.540 27 D N -0.279 120.212 120.400 0.151 0.000 2.201 27 D HA -0.004 4.636 4.640 -0.001 0.000 0.209 27 D C 1.865 178.210 176.300 0.074 0.000 0.961 27 D CA 0.546 54.595 54.000 0.081 0.000 0.861 27 D CB 0.062 40.860 40.800 -0.003 0.000 0.997 27 D HN 0.219 nan 8.370 nan 0.000 0.486 28 I N -0.224 120.356 120.570 0.017 0.000 2.202 28 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 28 I C 1.897 178.141 176.117 0.211 0.000 1.091 28 I CA 0.961 62.252 61.300 -0.016 0.000 1.368 28 I CB -0.288 37.613 38.000 -0.165 0.000 1.058 28 I HN 0.013 nan 8.210 nan 0.000 0.410 29 Y N 0.580 121.059 120.300 0.298 0.000 2.089 29 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 29 Y C 2.842 178.902 175.900 0.267 0.000 1.139 29 Y CA 1.385 59.675 58.100 0.317 0.000 1.123 29 Y CB -0.411 38.175 38.460 0.210 0.000 0.980 29 Y HN -0.075 nan 8.280 nan 0.000 0.493 30 R N -0.243 120.472 120.500 0.358 0.000 2.185 30 R HA -0.238 4.102 4.340 -0.001 0.000 0.247 30 R C 2.005 178.415 176.300 0.185 0.000 1.159 30 R CA 1.616 57.849 56.100 0.223 0.000 0.988 30 R CB -0.683 29.720 30.300 0.171 0.000 0.871 30 R HN 0.382 nan 8.270 nan 0.000 0.458 31 F N -0.802 119.166 119.950 0.030 0.000 2.128 31 F HA -0.060 4.466 4.527 -0.001 0.000 0.295 31 F C 1.406 177.123 175.800 -0.139 0.000 1.100 31 F CA 1.402 59.330 58.000 -0.119 0.000 1.260 31 F CB -0.251 38.575 39.000 -0.290 0.000 1.009 31 F HN -0.046 nan 8.300 nan 0.000 0.476 32 F N 0.275 120.318 119.950 0.155 0.000 2.293 32 F HA -0.144 4.383 4.527 -0.001 0.000 0.300 32 F C 2.608 178.401 175.800 -0.012 0.000 1.086 32 F CA 1.444 59.474 58.000 0.049 0.000 1.375 32 F CB -0.600 38.467 39.000 0.111 0.000 1.045 32 F HN 0.073 nan 8.300 nan 0.000 0.516 33 Q N -0.027 119.893 119.800 0.200 0.000 2.096 33 Q HA -0.156 4.183 4.340 -0.001 0.000 0.197 33 Q C -0.127 175.876 176.000 0.005 0.000 0.964 33 Q CA 1.307 57.175 55.803 0.108 0.000 0.838 33 Q CB 0.233 29.042 28.738 0.119 0.000 0.906 33 Q HN 0.171 nan 8.270 nan 0.000 0.444 34 D N 1.022 121.391 120.400 -0.050 0.000 2.375 34 D HA 0.252 4.892 4.640 -0.001 0.000 0.259 34 D C -2.577 173.566 176.300 -0.260 0.000 1.235 34 D CA -2.261 51.668 54.000 -0.118 0.000 0.924 34 D CB 1.299 42.062 40.800 -0.063 0.000 1.143 34 D HN 0.068 nan 8.370 nan 0.000 0.529 35 P HA 0.295 nan 4.420 nan 0.000 0.272 35 P C -2.536 174.540 177.300 -0.372 0.000 1.240 35 P CA -1.243 61.481 63.100 -0.626 0.000 0.791 35 P CB 0.077 31.427 31.700 -0.583 0.000 0.978 36 P HA 0.167 nan 4.420 nan 0.000 0.269 36 P C -2.076 175.165 177.300 -0.099 0.000 1.215 36 P CA -0.897 62.148 63.100 -0.091 0.000 0.780 36 P CB -1.052 30.671 31.700 0.039 0.000 0.898 37 P HA 0.090 nan 4.420 nan 0.000 0.275 37 P C -0.409 176.896 177.300 0.007 0.000 1.227 37 P CA 0.169 63.191 63.100 -0.129 0.000 0.781 37 P CB 0.564 32.196 31.700 -0.113 0.000 0.906 38 H N 0.762 119.731 119.070 -0.169 0.000 2.671 38 H HA 0.189 4.744 4.556 -0.000 0.000 0.372 38 H C -0.556 174.767 175.328 -0.007 0.000 1.227 38 H CA -0.055 55.958 56.048 -0.057 0.000 1.426 38 H CB 0.403 30.063 29.762 -0.169 0.000 1.480 38 H HN 0.415 nan 8.280 nan 0.000 0.611 39 Y N 0.785 121.187 120.300 0.169 0.000 2.361 39 Y HA 0.188 4.738 4.550 -0.001 0.000 0.337 39 Y C -0.404 175.565 175.900 0.114 0.000 0.965 39 Y CA -0.683 57.487 58.100 0.117 0.000 1.091 39 Y CB 1.036 39.530 38.460 0.057 0.000 1.182 39 Y HN 0.325 nan 8.280 nan 0.000 0.450 40 L N 4.009 125.340 121.223 0.181 0.000 2.453 40 L HA 0.154 4.493 4.340 -0.001 0.000 0.272 40 L C 0.855 177.770 176.870 0.075 0.000 1.182 40 L CA -0.129 54.776 54.840 0.108 0.000 0.858 40 L CB 0.449 42.487 42.059 -0.035 0.000 1.120 40 L HN 0.734 nan 8.230 nan 0.000 0.474 41 S N 2.714 118.433 115.700 0.032 0.000 2.625 41 S HA 0.151 4.620 4.470 -0.001 0.000 0.258 41 S C 0.868 175.457 174.600 -0.019 0.000 1.256 41 S CA -0.502 57.700 58.200 0.004 0.000 0.983 41 S CB 0.867 64.052 63.200 -0.026 0.000 1.032 41 S HN 0.586 nan 8.310 nan 0.000 0.572 42 K N 0.404 120.784 120.400 -0.033 0.000 2.103 42 K HA -0.009 4.311 4.320 -0.001 0.000 0.204 42 K C 2.192 178.753 176.600 -0.064 0.000 1.052 42 K CA 1.334 57.594 56.287 -0.046 0.000 0.945 42 K CB -0.255 32.209 32.500 -0.060 0.000 0.722 42 K HN 0.586 nan 8.250 nan 0.000 0.443 43 E N 1.111 121.266 120.200 -0.076 0.000 2.051 43 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 43 E C 1.843 178.406 176.600 -0.062 0.000 0.991 43 E CA 1.016 57.369 56.400 -0.079 0.000 0.799 43 E CB -0.168 29.483 29.700 -0.083 0.000 0.748 43 E HN 0.145 nan 8.360 nan 0.000 0.449 44 L N 0.207 121.386 121.223 -0.074 0.000 2.131 44 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 44 L C 2.351 179.165 176.870 -0.093 0.000 1.092 44 L CA 0.908 55.707 54.840 -0.069 0.000 0.759 44 L CB -0.435 41.576 42.059 -0.080 0.000 0.903 44 L HN 0.182 nan 8.230 nan 0.000 0.435 45 A N -0.229 122.535 122.820 -0.094 0.000 1.917 45 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 45 A C 2.275 179.807 177.584 -0.086 0.000 1.182 45 A CA 2.063 54.041 52.037 -0.099 0.000 0.633 45 A CB -0.858 18.106 19.000 -0.061 0.000 0.819 45 A HN 0.233 nan 8.150 nan 0.000 0.448 46 V N -0.612 119.276 119.914 -0.043 0.000 2.295 46 V HA -0.351 3.768 4.120 -0.001 0.000 0.246 46 V C 2.656 178.708 176.094 -0.070 0.000 1.049 46 V CA 2.077 64.374 62.300 -0.006 0.000 1.024 46 V CB -1.503 30.392 31.823 0.120 0.000 0.648 46 V HN 0.719 nan 8.190 nan 0.000 0.447 47 C N -0.756 118.511 119.300 -0.055 0.000 2.436 47 C HA -0.163 4.297 4.460 -0.001 0.000 0.277 47 C C 2.637 177.491 174.990 -0.226 0.000 1.241 47 C CA 1.053 60.044 59.018 -0.045 0.000 1.721 47 C CB -1.133 26.662 27.740 0.092 0.000 2.043 47 C HN 0.679 nan 8.230 nan 0.000 0.472 48 Y N 2.261 122.199 120.300 -0.602 0.000 2.069 48 Y HA -0.257 4.292 4.550 -0.001 0.000 0.278 48 Y C 2.350 177.858 175.900 -0.653 0.000 1.175 48 Y CA 2.152 59.538 58.100 -1.189 0.000 1.134 48 Y CB -0.762 36.844 38.460 -1.423 0.000 0.965 48 Y HN 0.148 nan 8.280 nan 0.000 0.498 49 V N 0.550 120.098 119.914 -0.611 0.000 2.407 49 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 49 V C 2.577 178.417 176.094 -0.422 0.000 1.055 49 V CA 1.964 63.933 62.300 -0.551 0.000 1.049 49 V CB -0.822 30.813 31.823 -0.314 0.000 0.662 49 V HN 0.478 nan 8.190 nan 0.000 0.455 50 L N -0.157 120.883 121.223 -0.304 0.000 2.141 50 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 50 L C 2.658 179.403 176.870 -0.209 0.000 1.094 50 L CA 1.391 56.107 54.840 -0.207 0.000 0.763 50 L CB -0.625 41.357 42.059 -0.128 0.000 0.908 50 L HN 0.382 nan 8.230 nan 0.000 0.437 51 A N -0.398 122.261 122.820 -0.268 0.000 1.854 51 A HA -0.122 4.198 4.320 -0.001 0.000 0.214 51 A C 2.251 179.659 177.584 -0.294 0.000 1.192 51 A CA 1.415 53.325 52.037 -0.212 0.000 0.611 51 A CB -0.801 18.134 19.000 -0.109 0.000 0.832 51 A HN 0.148 nan 8.150 nan 0.000 0.442 52 V N 0.431 120.072 119.914 -0.456 0.000 2.392 52 V HA -0.229 3.891 4.120 -0.001 0.000 0.249 52 V C 2.144 178.087 176.094 -0.252 0.000 1.059 52 V CA 1.619 63.690 62.300 -0.381 0.000 1.051 52 V CB -0.800 30.677 31.823 -0.577 0.000 0.658 52 V HN 0.537 nan 8.190 nan 0.000 0.455 53 L N -0.406 120.674 121.223 -0.237 0.000 2.693 53 L HA 0.028 4.368 4.340 -0.001 0.000 0.242 53 L C 2.303 179.130 176.870 -0.072 0.000 1.157 53 L CA 0.557 55.318 54.840 -0.132 0.000 0.929 53 L CB -0.413 41.571 42.059 -0.126 0.000 1.103 53 L HN 0.329 nan 8.230 nan 0.000 0.430 54 R N -1.576 118.878 120.500 -0.076 0.000 2.102 54 R HA 0.057 4.396 4.340 -0.001 0.000 0.208 54 R C 1.863 178.224 176.300 0.102 0.000 1.131 54 R CA 0.310 56.406 56.100 -0.008 0.000 1.054 54 R CB -0.101 30.178 30.300 -0.036 0.000 0.954 54 R HN 0.434 nan 8.270 nan 0.000 0.465 55 H N 0.185 119.259 119.070 0.007 0.000 2.421 55 H HA -0.051 4.505 4.556 -0.000 0.000 0.298 55 H C 0.636 175.971 175.328 0.011 0.000 1.087 55 H CA 0.899 56.961 56.048 0.024 0.000 1.330 55 H CB 0.383 30.178 29.762 0.054 0.000 1.388 55 H HN 0.164 nan 8.280 nan 0.000 0.526 56 E N 1.024 121.294 120.200 0.116 0.000 2.429 56 E HA 0.091 4.441 4.350 -0.001 0.000 0.280 56 E C -1.810 174.812 176.600 0.036 0.000 1.068 56 E CA -0.690 55.748 56.400 0.065 0.000 0.837 56 E CB 1.204 30.937 29.700 0.055 0.000 1.357 56 E HN -0.090 nan 8.360 nan 0.000 0.455 57 D N 0.385 120.825 120.400 0.067 0.000 2.255 57 D HA 0.537 5.176 4.640 -0.001 0.000 0.249 57 D C -0.579 175.774 176.300 0.088 0.000 1.078 57 D CA 0.206 54.264 54.000 0.096 0.000 0.896 57 D CB 1.468 42.375 40.800 0.178 0.000 1.194 57 D HN 0.376 nan 8.370 nan 0.000 0.429 58 S N 0.847 116.599 115.700 0.086 0.000 2.794 58 S HA 0.762 5.231 4.470 -0.001 0.000 0.299 58 S C -1.765 172.975 174.600 0.233 0.000 1.179 58 S CA -0.757 57.511 58.200 0.112 0.000 0.838 58 S CB 0.583 63.745 63.200 -0.064 0.000 1.206 58 S HN 0.404 nan 8.310 nan 0.000 0.523 59 Y N -1.270 119.055 120.300 0.042 0.000 2.576 59 Y HA 0.714 5.264 4.550 -0.001 0.000 0.346 59 Y C 1.159 177.141 175.900 0.136 0.000 1.018 59 Y CA -0.730 57.438 58.100 0.114 0.000 1.050 59 Y CB 0.587 39.068 38.460 0.034 0.000 1.280 59 Y HN 0.676 nan 8.280 nan 0.000 0.474 60 G N 0.623 109.609 108.800 0.309 0.000 2.649 60 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.220 60 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.220 60 G C 1.463 176.408 174.900 0.075 0.000 1.189 60 G CA 2.391 47.612 45.100 0.202 0.000 0.777 60 G HN 0.944 nan 8.290 nan 0.000 0.602 61 T N -0.474 114.132 114.554 0.087 0.000 2.746 61 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 61 T C 2.125 176.719 174.700 -0.176 0.000 1.039 61 T CA 1.988 64.095 62.100 0.012 0.000 1.142 61 T CB -0.324 68.622 68.868 0.130 0.000 0.866 61 T HN 0.470 nan 8.240 nan 0.000 0.444 62 E N 0.100 119.931 120.200 -0.614 0.000 2.085 62 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 62 E C 2.331 178.795 176.600 -0.227 0.000 0.994 62 E CA 1.173 57.207 56.400 -0.609 0.000 0.801 62 E CB -0.269 28.672 29.700 -1.265 0.000 0.743 62 E HN 0.577 nan 8.360 nan 0.000 0.453 63 L N 1.088 122.203 121.223 -0.180 0.000 1.971 63 L HA -0.231 4.108 4.340 -0.001 0.000 0.215 63 L C 2.842 179.792 176.870 0.134 0.000 1.072 63 L CA 1.588 56.446 54.840 0.030 0.000 0.758 63 L CB -0.564 41.499 42.059 0.006 0.000 0.889 63 L HN 0.325 nan 8.230 nan 0.000 0.433 64 I N -1.236 119.360 120.570 0.043 0.000 2.530 64 I HA -0.296 3.873 4.170 -0.001 0.000 0.257 64 I C 2.388 178.510 176.117 0.009 0.000 1.179 64 I CA 1.498 62.804 61.300 0.009 0.000 1.440 64 I CB -0.204 37.804 38.000 0.013 0.000 1.087 64 I HN 0.480 nan 8.210 nan 0.000 0.440 65 Q N 0.093 119.905 119.800 0.021 0.000 2.339 65 Q HA -0.226 4.114 4.340 -0.001 0.000 0.205 65 Q C 1.986 178.013 176.000 0.045 0.000 0.925 65 Q CA 1.109 56.925 55.803 0.021 0.000 0.898 65 Q CB -0.174 28.569 28.738 0.008 0.000 1.013 65 Q HN 0.739 nan 8.270 nan 0.000 0.504 66 H N 0.498 119.558 119.070 -0.016 0.000 2.423 66 H HA -0.093 4.463 4.556 -0.001 0.000 0.297 66 H C 1.875 177.286 175.328 0.137 0.000 1.075 66 H CA 1.551 57.587 56.048 -0.020 0.000 1.342 66 H CB 0.015 29.788 29.762 0.019 0.000 1.395 66 H HN 0.233 nan 8.280 nan 0.000 0.530 67 L N 0.787 122.120 121.223 0.184 0.000 2.005 67 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 67 L C 1.984 178.982 176.870 0.214 0.000 1.072 67 L CA 1.911 56.862 54.840 0.185 0.000 0.744 67 L CB -0.664 41.209 42.059 -0.311 0.000 0.895 67 L HN 0.334 nan 8.230 nan 0.000 0.433 68 E N -0.789 119.454 120.200 0.073 0.000 2.209 68 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 68 E C 1.905 178.541 176.600 0.061 0.000 0.993 68 E CA 1.743 58.183 56.400 0.066 0.000 0.819 68 E CB -0.287 29.420 29.700 0.011 0.000 0.745 68 E HN 0.795 nan 8.360 nan 0.000 0.477 69 T N -1.638 112.918 114.554 0.004 0.000 2.735 69 T HA -0.128 4.221 4.350 -0.001 0.000 0.256 69 T C 1.639 176.348 174.700 0.015 0.000 1.042 69 T CA 1.082 63.174 62.100 -0.013 0.000 1.147 69 T CB -0.616 68.207 68.868 -0.074 0.000 0.865 69 T HN 0.338 nan 8.240 nan 0.000 0.421 70 H N -0.667 118.224 119.070 -0.298 0.000 2.547 70 H HA 0.163 4.719 4.556 -0.001 0.000 0.266 70 H C -0.292 174.489 175.328 -0.912 0.000 0.988 70 H CA -0.277 55.328 56.048 -0.737 0.000 1.147 70 H CB 0.133 29.120 29.762 -1.291 0.000 1.365 70 H HN 0.397 nan 8.280 nan 0.000 0.589 71 W N 1.264 122.643 121.300 0.132 0.000 1.660 71 W HA 0.125 4.785 4.660 0.000 0.000 0.312 71 W C -2.452 174.157 176.519 0.150 0.000 0.987 71 W CA -1.565 55.883 57.345 0.170 0.000 1.268 71 W CB 0.445 30.055 29.460 0.250 0.000 1.360 71 W HN 0.029 nan 8.180 nan 0.000 0.352 72 P HA -0.197 nan 4.420 nan 0.000 0.222 72 P C 0.760 178.078 177.300 0.029 0.000 1.142 72 P CA 1.389 64.544 63.100 0.090 0.000 0.788 72 P CB 0.356 32.073 31.700 0.027 0.000 0.767 73 N N -0.982 117.731 118.700 0.022 0.000 2.389 73 N HA 0.103 4.843 4.740 -0.001 0.000 0.237 73 N C -1.096 174.107 175.510 -0.511 0.000 1.148 73 N CA -0.083 52.806 53.050 -0.268 0.000 0.854 73 N CB -0.476 37.786 38.487 -0.374 0.000 1.115 73 N HN 0.115 nan 8.380 nan 0.000 0.492 74 Y N -0.738 119.554 120.300 -0.013 0.000 2.399 74 Y HA 0.445 4.994 4.550 -0.001 0.000 0.327 74 Y C -0.298 175.496 175.900 -0.178 0.000 1.111 74 Y CA -0.974 57.107 58.100 -0.033 0.000 1.047 74 Y CB 1.317 39.826 38.460 0.082 0.000 1.259 74 Y HN -0.231 nan 8.280 nan 0.000 0.434 75 R N 2.631 122.987 120.500 -0.240 0.000 2.670 75 R HA 0.603 4.943 4.340 -0.001 0.000 0.289 75 R C -1.688 174.296 176.300 -0.527 0.000 0.965 75 R CA -1.269 54.496 56.100 -0.560 0.000 0.899 75 R CB 2.749 32.292 30.300 -1.262 0.000 1.173 75 R HN 0.623 nan 8.270 nan 0.000 0.456 76 L N 1.158 122.194 121.223 -0.312 0.000 2.313 76 L HA 0.345 4.685 4.340 -0.001 0.000 0.283 76 L C 0.045 176.946 176.870 0.053 0.000 1.013 76 L CA -0.134 54.620 54.840 -0.143 0.000 0.816 76 L CB 1.831 43.775 42.059 -0.192 0.000 1.236 76 L HN 0.662 nan 8.230 nan 0.000 0.419 77 S N 3.194 119.024 115.700 0.215 0.000 2.498 77 S HA -0.018 4.451 4.470 -0.001 0.000 0.281 77 S C 1.105 175.786 174.600 0.135 0.000 1.265 77 S CA 0.025 58.378 58.200 0.254 0.000 1.071 77 S CB -0.027 63.290 63.200 0.194 0.000 0.894 77 S HN 0.860 nan 8.310 nan 0.000 0.491 78 D N 3.544 124.018 120.400 0.124 0.000 2.354 78 D HA -0.099 4.540 4.640 -0.001 0.000 0.216 78 D C 0.939 177.293 176.300 0.090 0.000 0.970 78 D CA 1.195 55.252 54.000 0.095 0.000 0.905 78 D CB 0.296 41.138 40.800 0.069 0.000 0.903 78 D HN 0.676 nan 8.370 nan 0.000 0.508 79 T N -0.845 113.757 114.554 0.081 0.000 3.004 79 T HA 0.003 4.353 4.350 -0.001 0.000 0.243 79 T C 2.113 176.867 174.700 0.089 0.000 1.020 79 T CA 0.155 62.298 62.100 0.070 0.000 1.145 79 T CB 0.135 69.025 68.868 0.038 0.000 0.876 79 T HN -0.041 nan 8.240 nan 0.000 0.449 80 V N 2.273 122.231 119.914 0.074 0.000 2.490 80 V HA -0.094 4.026 4.120 -0.001 0.000 0.250 80 V C 2.389 178.511 176.094 0.048 0.000 1.061 80 V CA 1.175 63.507 62.300 0.054 0.000 1.064 80 V CB -0.679 31.174 31.823 0.050 0.000 0.670 80 V HN 0.309 nan 8.190 nan 0.000 0.461 81 L N -0.400 120.862 121.223 0.066 0.000 1.989 81 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 81 L C 2.266 179.137 176.870 0.001 0.000 1.071 81 L CA 2.189 57.046 54.840 0.029 0.000 0.749 81 L CB -0.882 41.216 42.059 0.064 0.000 0.890 81 L HN 0.326 nan 8.230 nan 0.000 0.431 82 Y N 0.100 120.381 120.300 -0.032 0.000 2.483 82 Y HA -0.185 4.364 4.550 -0.001 0.000 0.291 82 Y C 2.419 178.312 175.900 -0.012 0.000 1.143 82 Y CA 1.682 59.765 58.100 -0.028 0.000 1.289 82 Y CB -0.694 37.768 38.460 0.004 0.000 0.983 82 Y HN 0.314 nan 8.280 nan 0.000 0.556 83 T N -1.261 113.337 114.554 0.073 0.000 2.896 83 T HA -0.058 4.292 4.350 -0.001 0.000 0.263 83 T C 2.233 176.950 174.700 0.028 0.000 1.050 83 T CA 0.965 63.093 62.100 0.047 0.000 1.140 83 T CB -0.401 68.485 68.868 0.030 0.000 0.877 83 T HN 0.367 nan 8.240 nan 0.000 0.457 84 A N 1.411 124.227 122.820 -0.007 0.000 1.873 84 A HA 0.086 4.406 4.320 -0.001 0.000 0.215 84 A C 2.279 179.832 177.584 -0.053 0.000 1.186 84 A CA 1.055 53.099 52.037 0.012 0.000 0.616 84 A CB -0.873 18.103 19.000 -0.041 0.000 0.823 84 A HN 0.416 nan 8.150 nan 0.000 0.442 85 L N -0.213 120.863 121.223 -0.245 0.000 1.994 85 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 85 L C 2.686 179.401 176.870 -0.258 0.000 1.071 85 L CA 1.997 56.581 54.840 -0.427 0.000 0.745 85 L CB -0.461 41.084 42.059 -0.856 0.000 0.892 85 L HN 0.483 nan 8.230 nan 0.000 0.431 86 K N 0.086 120.387 120.400 -0.166 0.000 2.089 86 K HA -0.284 4.035 4.320 -0.001 0.000 0.210 86 K C 2.254 178.871 176.600 0.027 0.000 1.048 86 K CA 2.072 58.339 56.287 -0.034 0.000 0.926 86 K CB -0.305 32.220 32.500 0.042 0.000 0.714 86 K HN 0.185 nan 8.250 nan 0.000 0.448 87 F N 1.715 121.611 119.950 -0.090 0.000 2.128 87 F HA -0.066 4.461 4.527 -0.000 0.000 0.295 87 F C 1.853 177.608 175.800 -0.075 0.000 1.100 87 F CA 1.115 59.073 58.000 -0.069 0.000 1.260 87 F CB -0.454 38.506 39.000 -0.068 0.000 1.009 87 F HN -0.052 nan 8.300 nan 0.000 0.476 88 L N 0.097 121.053 121.223 -0.445 0.000 2.275 88 L HA -0.157 4.182 4.340 -0.001 0.000 0.215 88 L C 2.444 179.117 176.870 -0.329 0.000 1.119 88 L CA 1.693 56.220 54.840 -0.522 0.000 0.790 88 L CB -0.589 41.274 42.059 -0.326 0.000 0.919 88 L HN 0.353 nan 8.230 nan 0.000 0.443 89 E N -0.157 119.916 120.200 -0.211 0.000 2.127 89 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 89 E C 1.055 177.594 176.600 -0.103 0.000 0.964 89 E CA 0.405 56.739 56.400 -0.110 0.000 0.832 89 E CB 0.275 29.959 29.700 -0.026 0.000 0.790 89 E HN 0.293 nan 8.360 nan 0.000 0.465 90 D N 0.863 121.209 120.400 -0.090 0.000 2.358 90 D HA -0.045 4.595 4.640 -0.001 0.000 0.241 90 D C 0.425 176.677 176.300 -0.081 0.000 1.094 90 D CA 0.513 54.484 54.000 -0.047 0.000 0.907 90 D CB 0.326 41.134 40.800 0.014 0.000 0.893 90 D HN 0.135 nan 8.370 nan 0.000 0.528 91 E N -0.113 119.978 120.200 -0.181 0.000 2.758 91 E HA 0.037 4.387 4.350 -0.001 0.000 0.215 91 E C 0.337 176.841 176.600 -0.160 0.000 0.985 91 E CA -0.043 56.235 56.400 -0.203 0.000 1.102 91 E CB 0.479 29.911 29.700 -0.448 0.000 1.042 91 E HN 0.214 nan 8.360 nan 0.000 0.480 92 Q N -0.774 118.955 119.800 -0.118 0.000 2.315 92 Q HA -0.247 4.093 4.340 -0.001 0.000 0.221 92 Q C 1.231 177.171 176.000 -0.099 0.000 0.780 92 Q CA 1.321 57.072 55.803 -0.087 0.000 1.357 92 Q CB -1.717 26.985 28.738 -0.060 0.000 1.766 92 Q HN 0.372 nan 8.270 nan 0.000 0.613 93 I N -0.385 120.095 120.570 -0.148 0.000 2.584 93 I HA 0.029 4.199 4.170 -0.001 0.000 0.255 93 I C 1.073 177.122 176.117 -0.114 0.000 1.145 93 I CA 0.945 62.160 61.300 -0.142 0.000 1.462 93 I CB 0.237 38.111 38.000 -0.209 0.000 1.102 93 I HN 0.127 nan 8.210 nan 0.000 0.433 94 I N -1.111 119.390 120.570 -0.114 0.000 3.074 94 I HA 0.347 4.517 4.170 -0.001 0.000 0.310 94 I C -0.538 175.564 176.117 -0.025 0.000 1.153 94 I CA -0.581 60.684 61.300 -0.059 0.000 0.993 94 I CB 2.408 40.365 38.000 -0.072 0.000 1.237 94 I HN -0.073 nan 8.210 nan 0.000 0.443 95 S N 1.447 117.158 115.700 0.019 0.000 2.570 95 S HA 0.849 5.318 4.470 -0.001 0.000 0.270 95 S C -0.915 173.659 174.600 -0.044 0.000 1.149 95 S CA -0.586 57.608 58.200 -0.010 0.000 0.837 95 S CB 1.963 65.144 63.200 -0.032 0.000 1.124 95 S HN 0.958 nan 8.310 nan 0.000 0.465 96 G N 0.558 109.223 108.800 -0.224 0.000 2.473 96 G HA2 0.736 4.695 3.960 -0.001 0.000 0.321 96 G HA3 0.736 4.695 3.960 -0.001 0.000 0.321 96 G C -1.527 173.113 174.900 -0.433 0.000 1.200 96 G CA -0.981 43.806 45.100 -0.521 0.000 0.963 96 G HN 1.280 nan 8.290 nan 0.000 0.483 97 Y N -2.078 117.887 120.300 -0.558 0.000 2.386 97 Y HA 0.578 5.128 4.550 -0.001 0.000 0.334 97 Y C -0.794 174.851 175.900 -0.425 0.000 1.002 97 Y CA -2.684 55.122 58.100 -0.490 0.000 1.068 97 Y CB 0.643 38.962 38.460 -0.235 0.000 1.203 97 Y HN 0.606 nan 8.280 nan 0.000 0.443 98 W N 3.634 124.912 121.300 -0.037 0.000 2.293 98 W HA 0.277 4.937 4.660 -0.001 0.000 0.342 98 W C 0.387 176.874 176.519 -0.053 0.000 1.274 98 W CA -0.192 57.105 57.345 -0.080 0.000 1.290 98 W CB 0.475 29.918 29.460 -0.029 0.000 1.176 98 W HN 0.300 nan 8.180 nan 0.000 0.570 99 K N 3.297 123.757 120.400 0.100 0.000 2.323 99 K HA 0.177 4.496 4.320 -0.001 0.000 0.259 99 K C -0.736 175.892 176.600 0.047 0.000 0.947 99 K CA -1.366 54.942 56.287 0.035 0.000 0.819 99 K CB 1.417 33.850 32.500 -0.112 0.000 1.109 99 K HN 0.446 nan 8.250 nan 0.000 0.429 100 K N 3.521 123.954 120.400 0.054 0.000 2.307 100 K HA 0.052 4.372 4.320 -0.001 0.000 0.285 100 K C 0.109 176.710 176.600 0.001 0.000 1.073 100 K CA -0.233 56.073 56.287 0.030 0.000 0.996 100 K CB -0.094 32.426 32.500 0.034 0.000 0.994 100 K HN 0.332 nan 8.250 nan 0.000 0.452 101 V N 2.678 122.587 119.914 -0.009 0.000 2.356 101 V HA 0.022 4.142 4.120 -0.001 0.000 0.244 101 V C -0.057 176.029 176.094 -0.013 0.000 1.120 101 V CA -0.285 62.002 62.300 -0.022 0.000 1.181 101 V CB -0.663 31.148 31.823 -0.020 0.000 1.244 101 V HN 0.714 nan 8.190 nan 0.000 0.487 102 E N 4.498 124.691 120.200 -0.012 0.000 2.672 102 E HA 0.226 4.575 4.350 -0.001 0.000 0.234 102 E C 1.344 177.942 176.600 -0.004 0.000 1.162 102 E CA 0.782 57.179 56.400 -0.005 0.000 0.952 102 E CB -0.373 29.325 29.700 -0.003 0.000 0.987 102 E HN 1.268 nan 8.360 nan 0.000 0.507 103 G N 3.130 111.928 108.800 -0.003 0.000 2.132 103 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.228 103 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.228 103 G C 0.079 174.977 174.900 -0.002 0.000 1.000 103 G CA 0.115 45.214 45.100 -0.002 0.000 0.693 103 G HN 0.481 nan 8.290 nan 0.000 0.515 104 R N -0.514 119.984 120.500 -0.004 0.000 2.774 104 R HA 0.609 4.949 4.340 -0.001 0.000 0.272 104 R C -0.086 176.210 176.300 -0.007 0.000 1.000 104 R CA -0.188 55.910 56.100 -0.004 0.000 0.906 104 R CB 1.257 31.555 30.300 -0.003 0.000 1.227 104 R HN 0.559 nan 8.270 nan 0.000 0.468 105 G N 2.420 111.216 108.800 -0.006 0.000 3.628 105 G HA2 0.346 4.305 3.960 -0.001 0.000 0.328 105 G HA3 0.346 4.305 3.960 -0.001 0.000 0.328 105 G C -0.546 174.348 174.900 -0.010 0.000 1.200 105 G CA -0.229 44.864 45.100 -0.011 0.000 1.364 105 G HN 0.392 nan 8.290 nan 0.000 0.503 106 R N 1.922 122.417 120.500 -0.010 0.000 2.937 106 R HA 0.194 4.534 4.340 -0.001 0.000 0.273 106 R C -3.048 173.254 176.300 0.003 0.000 1.176 106 R CA -1.036 55.062 56.100 -0.003 0.000 1.132 106 R CB 2.782 33.086 30.300 0.007 0.000 1.270 106 R HN 0.275 nan 8.270 nan 0.000 0.425 107 P HA 0.105 nan 4.420 nan 0.000 0.271 107 P C -0.786 176.579 177.300 0.108 0.000 1.233 107 P CA -0.134 62.984 63.100 0.029 0.000 0.764 107 P CB 0.995 32.660 31.700 -0.058 0.000 0.825 108 R N 3.094 123.659 120.500 0.109 0.000 2.549 108 R HA 0.553 4.892 4.340 -0.001 0.000 0.259 108 R C -0.106 176.257 176.300 0.104 0.000 1.095 108 R CA -0.857 55.287 56.100 0.073 0.000 1.148 108 R CB 1.011 31.281 30.300 -0.050 0.000 1.181 108 R HN 0.412 nan 8.270 nan 0.000 0.571 109 R N 2.447 122.922 120.500 -0.042 0.000 2.531 109 R HA 0.241 4.580 4.340 -0.001 0.000 0.293 109 R C -0.953 175.060 176.300 -0.478 0.000 1.124 109 R CA -0.641 55.281 56.100 -0.296 0.000 0.945 109 R CB 0.942 31.086 30.300 -0.260 0.000 1.195 109 R HN 0.483 nan 8.270 nan 0.000 0.433 110 M N 2.566 121.711 119.600 -0.759 0.000 2.219 110 M HA 0.399 4.878 4.480 -0.001 0.000 0.280 110 M C -0.700 175.023 176.300 -0.962 0.000 1.189 110 M CA -0.258 54.592 55.300 -0.750 0.000 1.010 110 M CB 0.201 32.075 32.600 -1.210 0.000 1.422 110 M HN 0.453 nan 8.290 nan 0.000 0.504 111 Y N -0.506 119.636 120.300 -0.263 0.000 2.479 111 Y HA 0.462 5.011 4.550 -0.001 0.000 0.338 111 Y C -0.479 175.403 175.900 -0.030 0.000 1.055 111 Y CA -0.960 57.053 58.100 -0.144 0.000 1.023 111 Y CB 1.725 40.097 38.460 -0.147 0.000 1.287 111 Y HN 0.579 nan 8.280 nan 0.000 0.447 112 Q N 1.782 121.679 119.800 0.161 0.000 2.418 112 Q HA 0.631 4.971 4.340 -0.001 0.000 0.282 112 Q C -1.872 174.158 176.000 0.050 0.000 1.044 112 Q CA -1.170 54.705 55.803 0.119 0.000 0.813 112 Q CB 2.244 31.085 28.738 0.171 0.000 1.428 112 Q HN 0.676 nan 8.270 nan 0.000 0.402 113 L N 2.046 123.277 121.223 0.013 0.000 2.559 113 L HA 0.082 4.421 4.340 -0.001 0.000 0.274 113 L C 1.293 178.155 176.870 -0.015 0.000 1.205 113 L CA 0.314 55.143 54.840 -0.018 0.000 0.907 113 L CB 0.508 42.553 42.059 -0.024 0.000 1.153 113 L HN 1.062 nan 8.230 nan 0.000 0.490 114 A N 3.857 126.660 122.820 -0.027 0.000 2.125 114 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 114 A C 0.861 178.427 177.584 -0.031 0.000 1.156 114 A CA 1.060 53.080 52.037 -0.029 0.000 0.671 114 A CB -0.101 18.875 19.000 -0.040 0.000 0.794 114 A HN 0.814 nan 8.150 nan 0.000 0.459 115 Q N -2.591 117.191 119.800 -0.030 0.000 2.413 115 Q HA 0.643 4.983 4.340 -0.001 0.000 0.276 115 Q C 0.750 176.737 176.000 -0.021 0.000 1.099 115 Q CA -0.187 55.600 55.803 -0.026 0.000 0.814 115 Q CB 2.017 30.739 28.738 -0.027 0.000 1.379 115 Q HN 0.170 nan 8.270 nan 0.000 0.436 116 A N 2.409 125.218 122.820 -0.019 0.000 1.819 116 A HA -0.046 4.273 4.320 -0.001 0.000 0.215 116 A C 0.450 178.028 177.584 -0.009 0.000 1.226 116 A CA 0.970 52.999 52.037 -0.014 0.000 0.608 116 A CB -0.241 18.751 19.000 -0.014 0.000 0.877 116 A HN 0.754 nan 8.150 nan 0.000 0.452 117 N N 0.834 119.529 118.700 -0.009 0.000 2.422 117 N HA 0.348 5.087 4.740 -0.001 0.000 0.266 117 N C -1.495 174.010 175.510 -0.008 0.000 1.007 117 N CA -0.178 52.869 53.050 -0.005 0.000 0.941 117 N CB 1.273 39.758 38.487 -0.003 0.000 1.115 117 N HN 0.451 nan 8.380 nan 0.000 0.492 118 D N 0.653 121.048 120.400 -0.008 0.000 2.610 118 D HA 0.305 4.945 4.640 -0.001 0.000 0.271 118 D C -0.559 175.737 176.300 -0.007 0.000 1.174 118 D CA -0.308 53.685 54.000 -0.012 0.000 0.949 118 D CB 2.070 42.858 40.800 -0.020 0.000 1.430 118 D HN 0.344 nan 8.370 nan 0.000 0.467 119 D N -0.922 119.473 120.400 -0.008 0.000 2.403 119 D HA 0.136 4.776 4.640 -0.001 0.000 0.280 119 D C 1.542 177.840 176.300 -0.003 0.000 1.091 119 D CA -0.162 53.837 54.000 -0.002 0.000 0.884 119 D CB 0.873 41.673 40.800 0.001 0.000 1.427 119 D HN 0.092 nan 8.370 nan 0.000 0.504 120 R N 0.879 121.373 120.500 -0.009 0.000 2.066 120 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 120 R C 2.072 178.363 176.300 -0.016 0.000 1.131 120 R CA 1.531 57.626 56.100 -0.008 0.000 0.955 120 R CB -0.129 30.162 30.300 -0.015 0.000 0.851 120 R HN 0.124 nan 8.270 nan 0.000 0.432 121 S N -0.032 115.651 115.700 -0.029 0.000 2.442 121 S HA -0.150 4.319 4.470 -0.001 0.000 0.236 121 S C 1.961 176.545 174.600 -0.026 0.000 1.007 121 S CA 1.095 59.271 58.200 -0.040 0.000 0.965 121 S CB -0.128 63.043 63.200 -0.049 0.000 0.773 121 S HN 0.363 nan 8.310 nan 0.000 0.504 122 R N 0.208 120.702 120.500 -0.011 0.000 2.055 122 R HA 0.023 4.363 4.340 -0.001 0.000 0.221 122 R C 1.783 178.090 176.300 0.012 0.000 1.154 122 R CA 1.302 57.403 56.100 0.002 0.000 0.975 122 R CB -0.401 29.904 30.300 0.008 0.000 0.869 122 R HN 0.354 nan 8.270 nan 0.000 0.437 123 D N 0.897 121.305 120.400 0.012 0.000 2.123 123 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 123 D C 1.978 178.295 176.300 0.028 0.000 0.992 123 D CA 1.219 55.231 54.000 0.020 0.000 0.833 123 D CB -0.084 40.727 40.800 0.017 0.000 0.954 123 D HN 0.228 nan 8.370 nan 0.000 0.455 124 L N 0.515 121.753 121.223 0.024 0.000 2.109 124 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 124 L C 2.519 179.419 176.870 0.049 0.000 1.086 124 L CA 0.977 55.838 54.840 0.035 0.000 0.760 124 L CB -0.270 41.807 42.059 0.030 0.000 0.910 124 L HN -0.048 nan 8.230 nan 0.000 0.437 125 A N -0.804 122.034 122.820 0.030 0.000 1.933 125 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 125 A C 2.214 179.864 177.584 0.110 0.000 1.175 125 A CA 1.511 53.576 52.037 0.046 0.000 0.628 125 A CB -0.488 18.506 19.000 -0.009 0.000 0.814 125 A HN 0.449 nan 8.150 nan 0.000 0.444 126 Q N -0.772 119.072 119.800 0.073 0.000 2.297 126 Q HA -0.069 4.271 4.340 -0.001 0.000 0.208 126 Q C 1.804 177.856 176.000 0.087 0.000 0.981 126 Q CA 0.937 56.782 55.803 0.071 0.000 0.876 126 Q CB -0.240 28.526 28.738 0.047 0.000 0.921 126 Q HN 0.716 nan 8.270 nan 0.000 0.446 127 L N -0.593 120.693 121.223 0.104 0.000 2.313 127 L HA -0.128 4.212 4.340 -0.001 0.000 0.214 127 L C 2.030 179.014 176.870 0.191 0.000 1.119 127 L CA 0.465 55.373 54.840 0.114 0.000 0.809 127 L CB -0.408 41.702 42.059 0.085 0.000 0.933 127 L HN 0.528 nan 8.230 nan 0.000 0.449 128 W N 1.579 122.887 121.300 0.014 0.000 2.423 128 W HA -0.174 4.485 4.660 -0.001 0.000 0.321 128 W C 1.975 178.536 176.519 0.068 0.000 1.180 128 W CA 1.279 58.645 57.345 0.035 0.000 1.322 128 W CB -0.195 29.237 29.460 -0.047 0.000 1.174 128 W HN 0.063 nan 8.180 nan 0.000 0.470 129 E N 0.319 120.448 120.200 -0.119 0.000 2.097 129 E HA -0.283 4.067 4.350 -0.001 0.000 0.196 129 E C 2.286 178.775 176.600 -0.186 0.000 1.000 129 E CA 1.818 58.061 56.400 -0.260 0.000 0.804 129 E CB -0.369 29.320 29.700 -0.018 0.000 0.740 129 E HN 0.254 nan 8.360 nan 0.000 0.454 130 R N -0.304 120.164 120.500 -0.053 0.000 2.091 130 R HA -0.199 4.141 4.340 -0.001 0.000 0.238 130 R C 2.400 178.667 176.300 -0.055 0.000 1.136 130 R CA 1.681 57.763 56.100 -0.030 0.000 0.959 130 R CB -0.368 29.945 30.300 0.022 0.000 0.856 130 R HN 0.339 nan 8.270 nan 0.000 0.437 131 Y N 0.674 120.874 120.300 -0.167 0.000 2.373 131 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 131 Y C 1.777 177.511 175.900 -0.277 0.000 1.129 131 Y CA 1.003 58.997 58.100 -0.177 0.000 1.226 131 Y CB -0.181 38.196 38.460 -0.137 0.000 1.000 131 Y HN -0.018 nan 8.280 nan 0.000 0.549 132 L N -0.510 120.242 121.223 -0.786 0.000 2.141 132 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 132 L C 1.803 178.395 176.870 -0.463 0.000 1.094 132 L CA 1.249 55.566 54.840 -0.873 0.000 0.763 132 L CB -0.398 41.127 42.059 -0.890 0.000 0.908 132 L HN 0.104 nan 8.230 nan 0.000 0.437 133 S N -0.394 115.123 115.700 -0.305 0.000 2.906 133 S HA 0.099 4.569 4.470 -0.001 0.000 0.234 133 S C 0.104 174.613 174.600 -0.151 0.000 0.973 133 S CA -0.101 57.999 58.200 -0.166 0.000 1.036 133 S CB -0.166 62.974 63.200 -0.100 0.000 0.798 133 S HN 0.285 nan 8.310 nan 0.000 0.498 134 S N 0.000 115.566 115.700 -0.223 0.000 2.498 134 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 134 S CA 0.000 58.108 58.200 -0.154 0.000 1.107 134 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517