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 2jjz_1_D DATA FIRST_RESID 20 DATA SEQUENCE ARQERRLAEI NREFLCDQKY SDEENLPEKL TAFKEKYMEF DLNNEGEIDL DATA SEQUENCE MSLXXXXXXX XXXXXXXXXX XXXXXVTGGV SDTISYRDFV NMMLGKRSAV DATA SEQUENCE LKL 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.576 177.584 -0.014 0.000 1.274 20 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 20 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 21 R N 0.448 120.942 120.500 -0.010 0.000 2.307 21 R HA 0.035 4.375 4.340 -0.001 0.000 0.199 21 R C 1.519 177.814 176.300 -0.008 0.000 1.000 21 R CA 1.471 57.567 56.100 -0.007 0.000 1.023 21 R CB -0.303 29.995 30.300 -0.003 0.000 0.908 21 R HN 0.370 nan 8.270 nan 0.000 0.473 22 Q N 1.368 121.161 119.800 -0.012 0.000 2.181 22 Q HA -0.164 4.175 4.340 -0.001 0.000 0.205 22 Q C 1.652 177.633 176.000 -0.031 0.000 0.980 22 Q CA 1.627 57.421 55.803 -0.015 0.000 0.862 22 Q CB 0.034 28.761 28.738 -0.019 0.000 0.905 22 Q HN 0.386 nan 8.270 nan 0.000 0.429 23 E N 0.078 120.259 120.200 -0.031 0.000 2.048 23 E HA -0.262 4.088 4.350 -0.001 0.000 0.202 23 E C 2.024 178.608 176.600 -0.026 0.000 1.021 23 E CA 1.568 57.947 56.400 -0.035 0.000 0.825 23 E CB -0.110 29.577 29.700 -0.022 0.000 0.756 23 E HN 0.292 nan 8.360 nan 0.000 0.454 24 R N 0.167 120.661 120.500 -0.011 0.000 2.096 24 R HA -0.117 4.223 4.340 -0.001 0.000 0.240 24 R C 2.546 178.850 176.300 0.007 0.000 1.139 24 R CA 1.683 57.783 56.100 0.000 0.000 0.952 24 R CB -0.315 29.988 30.300 0.004 0.000 0.854 24 R HN 0.064 nan 8.270 nan 0.000 0.436 25 R N 0.384 120.887 120.500 0.005 0.000 2.115 25 R HA -0.009 4.330 4.340 -0.001 0.000 0.226 25 R C 2.023 178.338 176.300 0.025 0.000 1.100 25 R CA 0.950 57.063 56.100 0.022 0.000 0.980 25 R CB -0.062 30.255 30.300 0.027 0.000 0.875 25 R HN 0.217 nan 8.270 nan 0.000 0.445 26 L N 0.004 121.201 121.223 -0.043 0.000 2.027 26 L HA -0.105 4.235 4.340 -0.001 0.000 0.206 26 L C 2.696 179.567 176.870 0.001 0.000 1.074 26 L CA 1.339 56.088 54.840 -0.151 0.000 0.745 26 L CB -0.757 41.059 42.059 -0.405 0.000 0.898 26 L HN 0.256 nan 8.230 nan 0.000 0.433 27 A N 0.407 123.227 122.820 0.001 0.000 1.917 27 A HA -0.305 4.014 4.320 -0.001 0.000 0.219 27 A C 2.161 179.792 177.584 0.080 0.000 1.182 27 A CA 2.234 54.298 52.037 0.045 0.000 0.633 27 A CB -0.572 18.441 19.000 0.020 0.000 0.819 27 A HN 0.482 nan 8.150 nan 0.000 0.448 28 E N 0.333 120.575 120.200 0.070 0.000 2.051 28 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 28 E C 1.684 178.355 176.600 0.117 0.000 0.991 28 E CA 1.691 58.137 56.400 0.076 0.000 0.799 28 E CB -0.461 29.272 29.700 0.055 0.000 0.748 28 E HN 0.642 nan 8.360 nan 0.000 0.449 29 I N 0.666 121.343 120.570 0.179 0.000 2.226 29 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 29 I C 1.989 178.326 176.117 0.366 0.000 1.100 29 I CA 1.054 62.516 61.300 0.270 0.000 1.374 29 I CB -0.479 37.773 38.000 0.420 0.000 1.057 29 I HN 0.168 nan 8.210 nan 0.000 0.413 30 N N 0.877 119.788 118.700 0.351 0.000 2.069 30 N HA -0.228 4.512 4.740 -0.001 0.000 0.191 30 N C 1.923 177.555 175.510 0.204 0.000 1.031 30 N CA 1.283 54.506 53.050 0.290 0.000 0.852 30 N CB -0.416 38.191 38.487 0.201 0.000 1.018 30 N HN 0.175 nan 8.380 nan 0.000 0.423 31 R N 1.608 122.190 120.500 0.138 0.000 2.103 31 R HA -0.148 4.192 4.340 -0.001 0.000 0.242 31 R C 1.987 178.338 176.300 0.084 0.000 1.142 31 R CA 1.800 57.956 56.100 0.093 0.000 0.960 31 R CB -0.329 30.009 30.300 0.063 0.000 0.858 31 R HN 0.597 nan 8.270 nan 0.000 0.439 32 E N -1.205 119.037 120.200 0.070 0.000 2.152 32 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 32 E C 1.757 178.320 176.600 -0.062 0.000 0.983 32 E CA 1.003 57.397 56.400 -0.011 0.000 0.818 32 E CB -0.484 29.185 29.700 -0.053 0.000 0.758 32 E HN 0.336 nan 8.360 nan 0.000 0.467 33 F N 1.224 121.142 119.950 -0.052 0.000 2.095 33 F HA -0.143 4.384 4.527 0.000 0.000 0.298 33 F C 2.319 178.080 175.800 -0.065 0.000 1.104 33 F CA 1.156 59.052 58.000 -0.174 0.000 1.232 33 F CB -0.429 38.372 39.000 -0.333 0.000 0.987 33 F HN 0.070 nan 8.300 nan 0.000 0.475 34 L N -0.414 120.908 121.223 0.166 0.000 2.079 34 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 34 L C 1.761 178.698 176.870 0.111 0.000 1.081 34 L CA 1.757 56.668 54.840 0.118 0.000 0.752 34 L CB -0.695 41.414 42.059 0.084 0.000 0.896 34 L HN 0.225 nan 8.230 nan 0.000 0.433 35 C N -0.584 118.771 119.300 0.091 0.000 2.855 35 C HA 0.228 4.688 4.460 -0.001 0.000 0.279 35 C C 0.651 175.687 174.990 0.075 0.000 1.270 35 C CA -0.990 58.070 59.018 0.070 0.000 1.702 35 C CB -1.191 26.577 27.740 0.046 0.000 1.949 35 C HN 0.397 nan 8.230 nan 0.000 0.618 36 D N 1.218 121.689 120.400 0.119 0.000 2.325 36 D HA 0.058 4.697 4.640 -0.001 0.000 0.251 36 D C 1.250 177.633 176.300 0.138 0.000 1.196 36 D CA 0.340 54.419 54.000 0.132 0.000 0.866 36 D CB 0.952 41.883 40.800 0.218 0.000 1.101 36 D HN 0.260 nan 8.370 nan 0.000 0.476 37 Q N 4.640 124.475 119.800 0.058 0.000 2.242 37 Q HA -0.273 4.067 4.340 -0.001 0.000 0.211 37 Q C 1.595 177.584 176.000 -0.019 0.000 0.992 37 Q CA 2.086 57.903 55.803 0.023 0.000 0.889 37 Q CB -0.114 28.623 28.738 -0.002 0.000 0.913 37 Q HN 0.557 nan 8.270 nan 0.000 0.422 38 K N -1.186 119.164 120.400 -0.083 0.000 2.209 38 K HA -0.175 4.144 4.320 -0.001 0.000 0.204 38 K C 0.359 176.688 176.600 -0.453 0.000 1.048 38 K CA 1.358 57.457 56.287 -0.314 0.000 0.940 38 K CB -0.071 32.142 32.500 -0.478 0.000 0.729 38 K HN 0.434 nan 8.250 nan 0.000 0.451 39 Y N 0.136 120.468 120.300 0.053 0.000 2.636 39 Y HA 0.142 4.691 4.550 -0.001 0.000 0.260 39 Y C 1.769 177.702 175.900 0.055 0.000 1.177 39 Y CA -0.078 58.066 58.100 0.074 0.000 1.209 39 Y CB 0.602 39.143 38.460 0.135 0.000 1.166 39 Y HN 0.139 nan 8.280 nan 0.000 0.531 40 S N -0.796 114.972 115.700 0.113 0.000 2.474 40 S HA -0.176 4.294 4.470 -0.001 0.000 0.235 40 S C 1.296 175.933 174.600 0.062 0.000 0.997 40 S CA 1.256 59.505 58.200 0.082 0.000 0.949 40 S CB -0.303 62.925 63.200 0.047 0.000 0.766 40 S HN 0.552 nan 8.310 nan 0.000 0.517 41 D N 0.823 121.254 120.400 0.052 0.000 2.349 41 D HA 0.011 4.651 4.640 -0.001 0.000 0.224 41 D C 0.023 176.360 176.300 0.061 0.000 1.029 41 D CA 0.104 54.129 54.000 0.042 0.000 0.879 41 D CB -0.373 40.440 40.800 0.022 0.000 0.906 41 D HN 0.296 nan 8.370 nan 0.000 0.528 42 E N 1.226 121.483 120.200 0.095 0.000 2.194 42 E HA 0.174 4.524 4.350 -0.001 0.000 0.284 42 E C -0.157 176.482 176.600 0.065 0.000 1.035 42 E CA -0.247 56.212 56.400 0.098 0.000 0.836 42 E CB 1.302 31.093 29.700 0.152 0.000 1.070 42 E HN 0.118 nan 8.360 nan 0.000 0.401 43 E N 2.383 122.611 120.200 0.046 0.000 2.343 43 E HA 0.079 4.429 4.350 -0.001 0.000 0.269 43 E C -0.242 176.368 176.600 0.017 0.000 1.047 43 E CA -0.233 56.184 56.400 0.029 0.000 0.874 43 E CB 0.320 30.034 29.700 0.023 0.000 1.033 43 E HN 0.289 nan 8.360 nan 0.000 0.409 44 N N 2.423 121.127 118.700 0.007 0.000 2.716 44 N HA -0.250 4.489 4.740 -0.001 0.000 0.250 44 N C 0.619 176.111 175.510 -0.030 0.000 1.033 44 N CA 0.676 53.719 53.050 -0.011 0.000 0.727 44 N CB -1.168 37.309 38.487 -0.017 0.000 0.950 44 N HN 0.423 nan 8.380 nan 0.000 0.541 45 L N 0.774 121.990 121.223 -0.012 0.000 2.093 45 L HA 0.066 4.405 4.340 -0.001 0.000 0.208 45 L C -0.722 176.106 176.870 -0.070 0.000 1.085 45 L CA 1.798 56.622 54.840 -0.027 0.000 0.755 45 L CB -0.910 41.167 42.059 0.030 0.000 0.904 45 L HN 0.044 nan 8.230 nan 0.000 0.435 46 P HA -0.171 nan 4.420 nan 0.000 0.216 46 P C 1.159 178.405 177.300 -0.091 0.000 1.153 46 P CA 1.565 64.638 63.100 -0.045 0.000 0.858 46 P CB 0.076 31.764 31.700 -0.020 0.000 0.789 47 E N -0.556 119.586 120.200 -0.096 0.000 2.152 47 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 47 E C 1.863 178.329 176.600 -0.223 0.000 0.983 47 E CA 1.051 57.381 56.400 -0.118 0.000 0.818 47 E CB -0.509 29.144 29.700 -0.079 0.000 0.758 47 E HN 0.241 nan 8.360 nan 0.000 0.467 48 K N 0.163 120.383 120.400 -0.301 0.000 2.057 48 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 48 K C 1.972 177.880 176.600 -1.153 0.000 1.050 48 K CA 0.891 56.813 56.287 -0.608 0.000 0.935 48 K CB -0.104 32.144 32.500 -0.420 0.000 0.715 48 K HN 0.102 nan 8.250 nan 0.000 0.439 49 L N 0.410 121.240 121.223 -0.654 0.000 2.141 49 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 49 L C 2.222 178.980 176.870 -0.185 0.000 1.094 49 L CA 1.030 55.619 54.840 -0.417 0.000 0.763 49 L CB -0.496 41.485 42.059 -0.130 0.000 0.908 49 L HN 0.194 nan 8.230 nan 0.000 0.437 50 T N -0.188 114.263 114.554 -0.172 0.000 2.821 50 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 50 T C 2.019 176.692 174.700 -0.044 0.000 1.046 50 T CA 1.200 63.261 62.100 -0.065 0.000 1.139 50 T CB -0.106 68.727 68.868 -0.059 0.000 0.871 50 T HN 0.424 nan 8.240 nan 0.000 0.454 51 A N 1.091 123.825 122.820 -0.142 0.000 1.969 51 A HA 0.060 4.380 4.320 -0.001 0.000 0.218 51 A C 1.827 179.527 177.584 0.194 0.000 1.169 51 A CA 1.047 53.067 52.037 -0.029 0.000 0.635 51 A CB -0.778 18.173 19.000 -0.081 0.000 0.810 51 A HN 0.435 nan 8.150 nan 0.000 0.445 52 F N 0.384 120.457 119.950 0.204 0.000 2.186 52 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 52 F C 2.129 178.246 175.800 0.530 0.000 1.090 52 F CA 0.977 59.224 58.000 0.413 0.000 1.307 52 F CB -0.822 38.344 39.000 0.277 0.000 1.019 52 F HN 0.212 nan 8.300 nan 0.000 0.489 53 K N 0.737 121.424 120.400 0.478 0.000 2.002 53 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 53 K C 1.909 178.595 176.600 0.143 0.000 1.048 53 K CA 1.903 58.298 56.287 0.180 0.000 0.930 53 K CB -0.164 32.363 32.500 0.046 0.000 0.714 53 K HN 0.286 nan 8.250 nan 0.000 0.438 54 E N 0.158 120.444 120.200 0.143 0.000 2.152 54 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 54 E C 2.054 178.729 176.600 0.124 0.000 0.983 54 E CA 0.634 57.091 56.400 0.094 0.000 0.818 54 E CB 0.119 29.855 29.700 0.061 0.000 0.758 54 E HN 0.158 nan 8.360 nan 0.000 0.467 55 K N 0.541 121.079 120.400 0.230 0.000 2.062 55 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 55 K C 2.044 178.817 176.600 0.288 0.000 1.051 55 K CA 0.890 57.334 56.287 0.261 0.000 0.941 55 K CB -0.209 32.537 32.500 0.411 0.000 0.719 55 K HN 0.147 nan 8.250 nan 0.000 0.440 56 Y N 1.199 121.568 120.300 0.114 0.000 2.207 56 Y HA -0.169 4.381 4.550 -0.000 0.000 0.287 56 Y C 2.162 178.125 175.900 0.104 0.000 1.156 56 Y CA 1.815 59.825 58.100 -0.149 0.000 1.182 56 Y CB -0.145 38.031 38.460 -0.474 0.000 0.979 56 Y HN 0.019 nan 8.280 nan 0.000 0.521 57 M N 0.160 119.780 119.600 0.033 0.000 2.394 57 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 57 M C 1.578 177.840 176.300 -0.065 0.000 1.073 57 M CA 1.486 56.755 55.300 -0.053 0.000 1.111 57 M CB -0.133 32.452 32.600 -0.025 0.000 1.401 57 M HN 0.340 nan 8.290 nan 0.000 0.448 58 E N 0.134 120.281 120.200 -0.088 0.000 2.511 58 E HA -0.028 4.322 4.350 -0.001 0.000 0.196 58 E C -0.249 176.174 176.600 -0.295 0.000 1.066 58 E CA 0.155 56.447 56.400 -0.179 0.000 0.871 58 E CB -0.312 29.275 29.700 -0.188 0.000 0.863 58 E HN 0.317 nan 8.360 nan 0.000 0.520 59 F N 2.283 122.120 119.950 -0.188 0.000 2.389 59 F HA 0.150 4.676 4.527 -0.000 0.000 0.337 59 F C 0.538 176.227 175.800 -0.184 0.000 1.112 59 F CA -0.848 57.033 58.000 -0.197 0.000 1.192 59 F CB 0.610 39.425 39.000 -0.307 0.000 1.185 59 F HN -0.214 nan 8.300 nan 0.000 0.552 60 D N 3.531 123.963 120.400 0.053 0.000 2.402 60 D HA 0.253 4.892 4.640 -0.001 0.000 0.235 60 D C -0.045 176.247 176.300 -0.013 0.000 1.226 60 D CA 0.071 54.071 54.000 0.001 0.000 0.918 60 D CB 0.171 40.969 40.800 -0.003 0.000 1.043 60 D HN 0.229 nan 8.370 nan 0.000 0.506 61 L N 2.137 123.322 121.223 -0.063 0.000 2.464 61 L HA 0.143 4.483 4.340 -0.001 0.000 0.264 61 L C 1.384 178.222 176.870 -0.053 0.000 1.199 61 L CA -0.867 53.911 54.840 -0.103 0.000 0.818 61 L CB 0.278 42.241 42.059 -0.159 0.000 1.102 61 L HN 0.344 nan 8.230 nan 0.000 0.473 62 N N 1.220 119.893 118.700 -0.046 0.000 2.262 62 N HA -0.069 4.671 4.740 -0.001 0.000 0.260 62 N C 0.459 175.962 175.510 -0.012 0.000 1.305 62 N CA -0.016 53.022 53.050 -0.021 0.000 0.913 62 N CB -0.058 38.421 38.487 -0.014 0.000 1.116 62 N HN 0.498 nan 8.380 nan 0.000 0.512 63 N N -1.079 117.618 118.700 -0.004 0.000 2.258 63 N HA -0.145 4.595 4.740 -0.001 0.000 0.187 63 N C -0.175 175.338 175.510 0.005 0.000 1.012 63 N CA 1.366 54.416 53.050 -0.000 0.000 0.870 63 N CB -0.145 38.343 38.487 0.002 0.000 0.977 63 N HN 0.700 nan 8.380 nan 0.000 0.434 64 E N -0.831 119.375 120.200 0.010 0.000 2.869 64 E HA 0.286 4.635 4.350 -0.001 0.000 0.207 64 E C 0.213 176.834 176.600 0.035 0.000 0.986 64 E CA -0.334 56.079 56.400 0.021 0.000 1.131 64 E CB 0.404 30.119 29.700 0.025 0.000 1.098 64 E HN 0.269 nan 8.360 nan 0.000 0.459 65 G N 1.874 110.687 108.800 0.022 0.000 2.283 65 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.280 65 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.280 65 G C -0.138 174.808 174.900 0.077 0.000 1.029 65 G CA 0.606 45.725 45.100 0.031 0.000 0.840 65 G HN 0.355 nan 8.290 nan 0.000 0.505 66 E N -1.249 118.977 120.200 0.042 0.000 2.244 66 E HA 0.551 4.900 4.350 -0.001 0.000 0.266 66 E C 0.268 176.841 176.600 -0.045 0.000 0.914 66 E CA -1.232 55.215 56.400 0.079 0.000 0.794 66 E CB 1.562 31.308 29.700 0.076 0.000 1.210 66 E HN 0.227 nan 8.360 nan 0.000 0.414 67 I N 3.491 124.008 120.570 -0.089 0.000 2.494 67 I HA -0.020 4.150 4.170 -0.001 0.000 0.289 67 I C 0.356 176.425 176.117 -0.080 0.000 1.106 67 I CA 0.077 61.258 61.300 -0.198 0.000 1.369 67 I CB -0.235 37.541 38.000 -0.374 0.000 1.410 67 I HN 0.489 nan 8.210 nan 0.000 0.523 68 D N 5.648 126.014 120.400 -0.056 0.000 2.564 68 D HA 0.109 4.749 4.640 -0.001 0.000 0.273 68 D C 0.860 177.153 176.300 -0.012 0.000 1.192 68 D CA -0.656 53.331 54.000 -0.022 0.000 1.080 68 D CB 0.625 41.419 40.800 -0.010 0.000 1.160 68 D HN 0.210 nan 8.370 nan 0.000 0.607 69 L N -0.100 121.123 121.223 0.001 0.000 1.970 69 L HA -0.095 4.245 4.340 -0.001 0.000 0.212 69 L C 2.629 179.510 176.870 0.019 0.000 1.071 69 L CA 2.358 57.205 54.840 0.011 0.000 0.751 69 L CB -1.124 40.942 42.059 0.011 0.000 0.889 69 L HN 0.703 nan 8.230 nan 0.000 0.432 70 M N -0.824 118.784 119.600 0.014 0.000 2.116 70 M HA -0.299 4.181 4.480 -0.001 0.000 0.255 70 M C 1.983 178.302 176.300 0.033 0.000 1.075 70 M CA 2.334 57.645 55.300 0.018 0.000 1.087 70 M CB -0.427 32.179 32.600 0.010 0.000 1.340 70 M HN 0.266 nan 8.290 nan 0.000 0.402 71 S N 0.339 116.060 115.700 0.035 0.000 2.584 71 S HA 0.116 4.586 4.470 -0.001 0.000 0.240 71 S C 0.400 175.093 174.600 0.156 0.000 0.975 71 S CA 0.454 58.706 58.200 0.087 0.000 0.949 71 S CB -0.663 62.558 63.200 0.035 0.000 0.761 71 S HN 0.404 nan 8.310 nan 0.000 0.536 96 T N 0.085 114.640 114.554 0.001 0.000 2.975 96 T HA 0.326 4.676 4.350 -0.001 0.000 0.257 96 T C 1.354 176.056 174.700 0.002 0.000 1.003 96 T CA 0.845 62.947 62.100 0.004 0.000 0.932 96 T CB 0.792 69.666 68.868 0.011 0.000 1.087 96 T HN 0.999 nan 8.240 nan 0.000 0.512 97 G N 1.814 110.615 108.800 0.001 0.000 2.379 97 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.297 97 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.297 97 G C 0.868 175.769 174.900 0.002 0.000 1.004 97 G CA 0.359 45.459 45.100 0.001 0.000 0.921 97 G HN 1.328 nan 8.290 nan 0.000 0.511 98 G N -3.529 105.274 108.800 0.004 0.000 2.288 98 G HA2 0.071 4.031 3.960 -0.001 0.000 0.205 98 G HA3 0.071 4.031 3.960 -0.001 0.000 0.205 98 G C 0.600 175.503 174.900 0.005 0.000 1.071 98 G CA 0.270 45.373 45.100 0.005 0.000 0.788 98 G HN 1.343 nan 8.290 nan 0.000 0.491 99 V N -0.630 119.288 119.914 0.006 0.000 3.137 99 V HA 0.550 4.669 4.120 -0.001 0.000 0.236 99 V C 1.214 177.313 176.094 0.008 0.000 1.260 99 V CA 1.675 63.979 62.300 0.007 0.000 1.244 99 V CB 1.264 33.091 31.823 0.007 0.000 1.016 99 V HN 1.120 nan 8.190 nan 0.000 0.477 100 S N 0.537 116.243 115.700 0.011 0.000 2.549 100 S HA 0.345 4.815 4.470 -0.001 0.000 0.280 100 S C -0.462 174.145 174.600 0.013 0.000 1.109 100 S CA -0.139 58.068 58.200 0.012 0.000 0.905 100 S CB 1.915 65.124 63.200 0.016 0.000 1.081 100 S HN 0.476 nan 8.310 nan 0.000 0.477 101 D N 1.679 122.086 120.400 0.012 0.000 2.325 101 D HA 0.156 4.796 4.640 -0.001 0.000 0.234 101 D C 0.776 177.083 176.300 0.011 0.000 1.122 101 D CA 0.040 54.047 54.000 0.011 0.000 0.850 101 D CB -0.245 40.561 40.800 0.009 0.000 0.921 101 D HN 0.558 nan 8.370 nan 0.000 0.513 102 T N -2.623 111.940 114.554 0.015 0.000 2.910 102 T HA 0.668 5.018 4.350 -0.001 0.000 0.287 102 T C -0.071 174.646 174.700 0.029 0.000 1.050 102 T CA -1.086 61.025 62.100 0.017 0.000 1.011 102 T CB 1.650 70.530 68.868 0.020 0.000 1.195 102 T HN 0.044 nan 8.240 nan 0.000 0.540 103 I N 2.681 123.275 120.570 0.039 0.000 2.390 103 I HA 0.314 4.484 4.170 -0.001 0.000 0.283 103 I C 0.888 177.085 176.117 0.132 0.000 1.016 103 I CA -0.827 60.519 61.300 0.077 0.000 1.151 103 I CB 1.517 39.570 38.000 0.089 0.000 1.293 103 I HN 0.910 nan 8.210 nan 0.000 0.458 104 S N 4.849 120.610 115.700 0.102 0.000 2.606 104 S HA 0.019 4.489 4.470 -0.001 0.000 0.257 104 S C 1.008 175.616 174.600 0.012 0.000 1.327 104 S CA -0.047 58.216 58.200 0.105 0.000 0.984 104 S CB 0.686 63.930 63.200 0.073 0.000 0.941 104 S HN 0.603 nan 8.310 nan 0.000 0.576 105 Y N 1.201 121.321 120.300 -0.300 0.000 2.293 105 Y HA 0.040 4.589 4.550 -0.001 0.000 0.291 105 Y C 2.499 178.294 175.900 -0.176 0.000 1.137 105 Y CA 1.368 59.076 58.100 -0.652 0.000 1.202 105 Y CB -0.330 37.755 38.460 -0.626 0.000 0.990 105 Y HN 0.655 nan 8.280 nan 0.000 0.537 106 R N -0.100 120.353 120.500 -0.079 0.000 2.075 106 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 106 R C 1.744 178.047 176.300 0.005 0.000 1.126 106 R CA 1.462 57.589 56.100 0.045 0.000 0.963 106 R CB -0.331 30.049 30.300 0.133 0.000 0.858 106 R HN 0.325 nan 8.270 nan 0.000 0.435 107 D N 0.376 120.775 120.400 -0.002 0.000 2.123 107 D HA -0.200 4.439 4.640 -0.001 0.000 0.196 107 D C 1.548 177.804 176.300 -0.074 0.000 0.992 107 D CA 1.117 55.112 54.000 -0.008 0.000 0.833 107 D CB -0.321 40.494 40.800 0.024 0.000 0.954 107 D HN 0.097 nan 8.370 nan 0.000 0.455 108 F N 1.262 121.056 119.950 -0.259 0.000 2.102 108 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 108 F C 2.231 177.723 175.800 -0.513 0.000 1.105 108 F CA 1.083 58.896 58.000 -0.312 0.000 1.239 108 F CB -0.210 38.619 39.000 -0.284 0.000 0.991 108 F HN -0.206 nan 8.300 nan 0.000 0.474 109 V N 0.858 120.410 119.914 -0.603 0.000 2.295 109 V HA -0.326 3.793 4.120 -0.001 0.000 0.246 109 V C 2.231 177.879 176.094 -0.743 0.000 1.049 109 V CA 2.154 63.893 62.300 -0.935 0.000 1.024 109 V CB -0.870 30.114 31.823 -1.398 0.000 0.648 109 V HN 0.383 nan 8.190 nan 0.000 0.447 110 N N -0.146 118.322 118.700 -0.388 0.000 2.166 110 N HA -0.197 4.542 4.740 -0.001 0.000 0.186 110 N C 1.832 177.215 175.510 -0.211 0.000 1.019 110 N CA 1.948 54.909 53.050 -0.148 0.000 0.856 110 N CB -0.368 38.153 38.487 0.057 0.000 0.993 110 N HN 0.549 nan 8.380 nan 0.000 0.426 111 M N 0.172 119.597 119.600 -0.292 0.000 2.065 111 M HA -0.163 4.317 4.480 -0.001 0.000 0.259 111 M C 1.772 177.825 176.300 -0.411 0.000 1.069 111 M CA 1.484 56.599 55.300 -0.308 0.000 1.110 111 M CB -0.021 32.382 32.600 -0.328 0.000 1.328 111 M HN -0.007 nan 8.290 nan 0.000 0.405 112 M N 0.283 119.463 119.600 -0.701 0.000 2.117 112 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 112 M C 2.184 178.174 176.300 -0.516 0.000 1.065 112 M CA 1.525 56.342 55.300 -0.804 0.000 1.114 112 M CB -1.163 30.464 32.600 -1.623 0.000 1.361 112 M HN 0.431 nan 8.290 nan 0.000 0.408 113 L N -0.713 120.239 121.223 -0.452 0.000 2.156 113 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 113 L C 1.574 178.406 176.870 -0.063 0.000 1.095 113 L CA 0.156 54.911 54.840 -0.141 0.000 0.770 113 L CB -0.892 41.138 42.059 -0.048 0.000 0.914 113 L HN 0.269 nan 8.230 nan 0.000 0.439 114 G N -0.890 107.850 108.800 -0.100 0.000 2.651 114 G HA2 0.044 4.004 3.960 -0.001 0.000 0.260 114 G HA3 0.044 4.004 3.960 -0.001 0.000 0.260 114 G C 0.598 175.460 174.900 -0.063 0.000 1.216 114 G CA -0.317 44.750 45.100 -0.056 0.000 0.913 114 G HN 0.016 nan 8.290 nan 0.000 0.535 115 K N -0.584 119.792 120.400 -0.041 0.000 2.262 115 K HA 0.044 4.363 4.320 -0.001 0.000 0.200 115 K C 1.071 177.645 176.600 -0.044 0.000 1.049 115 K CA -0.028 56.237 56.287 -0.036 0.000 0.979 115 K CB 0.086 32.574 32.500 -0.020 0.000 0.773 115 K HN 0.356 nan 8.250 nan 0.000 0.474 116 R N 1.310 121.781 120.500 -0.048 0.000 2.583 116 R HA -0.028 4.311 4.340 -0.001 0.000 0.274 116 R C 0.123 176.394 176.300 -0.048 0.000 0.998 116 R CA 0.159 56.234 56.100 -0.043 0.000 1.081 116 R CB 0.425 30.701 30.300 -0.040 0.000 0.940 116 R HN -0.102 nan 8.270 nan 0.000 0.413 117 S N 1.724 117.404 115.700 -0.032 0.000 2.416 117 S HA 0.303 4.773 4.470 -0.001 0.000 0.302 117 S C -0.380 174.206 174.600 -0.024 0.000 1.120 117 S CA -0.577 57.607 58.200 -0.027 0.000 1.067 117 S CB 0.157 63.348 63.200 -0.015 0.000 1.057 117 S HN 0.600 nan 8.310 nan 0.000 0.518 118 A N 3.991 126.792 122.820 -0.033 0.000 2.317 118 A HA 0.519 4.839 4.320 -0.001 0.000 0.327 118 A C 1.420 179.004 177.584 0.001 0.000 1.178 118 A CA -0.688 51.337 52.037 -0.020 0.000 0.817 118 A CB 0.771 19.748 19.000 -0.038 0.000 1.189 118 A HN 1.256 nan 8.150 nan 0.000 0.489 119 V N 1.137 121.061 119.914 0.016 0.000 2.527 119 V HA -0.233 3.886 4.120 -0.001 0.000 0.255 119 V C 1.643 177.768 176.094 0.052 0.000 1.081 119 V CA 2.368 64.687 62.300 0.031 0.000 1.092 119 V CB -1.005 30.839 31.823 0.036 0.000 0.673 119 V HN 0.671 nan 8.190 nan 0.000 0.470 120 L N -0.565 120.698 121.223 0.066 0.000 2.509 120 L HA 0.213 4.553 4.340 -0.001 0.000 0.222 120 L C 2.278 179.207 176.870 0.098 0.000 1.123 120 L CA 1.315 56.230 54.840 0.125 0.000 0.856 120 L CB -0.635 41.523 42.059 0.165 0.000 0.985 120 L HN 0.278 nan 8.230 nan 0.000 0.456 121 K N -0.344 120.068 120.400 0.019 0.000 2.052 121 K HA -0.135 4.185 4.320 -0.001 0.000 0.215 121 K C 0.667 177.287 176.600 0.033 0.000 1.053 121 K CA 1.656 57.934 56.287 -0.015 0.000 0.934 121 K CB -0.120 32.361 32.500 -0.031 0.000 0.717 121 K HN 0.216 nan 8.250 nan 0.000 0.450 122 L N 0.000 121.250 121.223 0.046 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 122 L CA 0.000 54.872 54.840 0.054 0.000 0.813 122 L CB 0.000 42.079 42.059 0.034 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502