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 1bos_1_Q DATA FIRST_RESID 4201 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 4201 T HA 0.000 nan 4.350 nan 0.000 0.000 4201 T C 0.000 174.690 174.700 -0.016 0.000 0.000 4201 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 4201 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 4202 P HA 0.323 nan 4.420 nan 0.000 0.271 4202 P C -0.662 176.617 177.300 -0.035 0.000 1.218 4202 P CA -0.237 62.849 63.100 -0.022 0.000 0.780 4202 P CB 0.545 32.236 31.700 -0.015 0.000 0.901 4203 D N 0.602 120.977 120.400 -0.041 0.000 2.423 4203 D HA -0.002 4.638 4.640 0.000 0.000 0.238 4203 D C 0.943 177.206 176.300 -0.061 0.000 1.142 4203 D CA -0.067 53.898 54.000 -0.058 0.000 0.884 4203 D CB 0.549 41.317 40.800 -0.054 0.000 1.199 4203 D HN 0.397 nan 8.370 nan 0.000 0.438 4204 c N 1.772 120.320 118.600 -0.087 0.000 2.485 4204 c HA 0.374 4.944 4.570 0.000 0.000 0.445 4204 c C -0.166 173.866 174.090 -0.097 0.000 1.404 4204 c CA 0.332 56.608 56.329 -0.088 0.000 2.577 4204 c CB 0.008 42.453 42.510 -0.109 0.000 2.780 4204 c HN 0.493 nan 8.230 nan 0.000 0.574 4205 V N 0.039 119.875 119.914 -0.129 0.000 3.049 4205 V HA 0.740 4.860 4.120 0.000 0.000 0.309 4205 V C -0.837 175.178 176.094 -0.131 0.000 1.148 4205 V CA -0.144 62.083 62.300 -0.121 0.000 0.990 4205 V CB 1.180 32.919 31.823 -0.139 0.000 1.039 4205 V HN 0.331 nan 8.190 nan 0.000 0.430 4206 T N 1.241 115.732 114.554 -0.104 0.000 2.916 4206 T HA 0.945 5.295 4.350 0.000 0.000 0.298 4206 T C 0.059 174.711 174.700 -0.081 0.000 1.031 4206 T CA 0.116 62.157 62.100 -0.098 0.000 0.993 4206 T CB 1.543 70.367 68.868 -0.074 0.000 1.045 4206 T HN 1.764 nan 8.240 nan 0.000 0.454 4207 G N 1.832 110.585 108.800 -0.078 0.000 2.327 4207 G HA2 0.371 4.331 3.960 0.000 0.000 0.291 4207 G HA3 0.371 4.331 3.960 0.000 0.000 0.291 4207 G C -1.961 172.908 174.900 -0.050 0.000 1.290 4207 G CA -0.953 44.112 45.100 -0.057 0.000 0.857 4207 G HN 0.615 nan 8.290 nan 0.000 0.520 4208 K N -0.205 120.175 120.400 -0.034 0.000 2.098 4208 K HA 0.560 4.880 4.320 0.000 0.000 0.261 4208 K C -0.038 176.543 176.600 -0.031 0.000 0.987 4208 K CA -0.629 55.648 56.287 -0.016 0.000 0.916 4208 K CB 2.326 34.826 32.500 -0.001 0.000 1.039 4208 K HN 0.252 nan 8.250 nan 0.000 0.455 4209 V N 2.799 122.705 119.914 -0.013 0.000 2.521 4209 V HA -0.047 4.073 4.120 0.000 0.000 0.286 4209 V C 1.553 177.630 176.094 -0.029 0.000 1.034 4209 V CA 0.512 62.792 62.300 -0.033 0.000 1.045 4209 V CB 0.753 32.590 31.823 0.022 0.000 0.974 4209 V HN 0.866 nan 8.190 nan 0.000 0.480 4210 E N 3.716 123.864 120.200 -0.086 0.000 2.140 4210 E HA 0.058 4.408 4.350 0.000 0.000 0.191 4210 E C -0.362 176.284 176.600 0.077 0.000 0.973 4210 E CA 0.626 57.012 56.400 -0.024 0.000 0.829 4210 E CB 0.525 30.185 29.700 -0.067 0.000 0.781 4210 E HN 0.825 nan 8.360 nan 0.000 0.466 4211 Y N -2.209 118.092 120.300 0.003 0.000 2.677 4211 Y HA 0.425 4.975 4.550 0.000 0.000 0.334 4211 Y C -0.904 174.978 175.900 -0.030 0.000 1.196 4211 Y CA -1.228 56.870 58.100 -0.005 0.000 1.059 4211 Y CB 0.748 39.199 38.460 -0.015 0.000 1.315 4211 Y HN -0.179 nan 8.280 nan 0.000 0.455 4212 T N -0.471 114.179 114.554 0.160 0.000 2.916 4212 T HA 0.720 5.070 4.350 0.000 0.000 0.292 4212 T C -1.376 173.268 174.700 -0.093 0.000 1.055 4212 T CA -0.971 61.080 62.100 -0.082 0.000 1.009 4212 T CB 2.465 71.286 68.868 -0.078 0.000 1.118 4212 T HN 0.946 nan 8.240 nan 0.000 0.497 4213 K N 1.075 121.258 120.400 -0.360 0.000 2.501 4213 K HA 0.403 4.723 4.320 0.000 0.000 0.252 4213 K C -1.980 174.458 176.600 -0.270 0.000 0.934 4213 K CA -0.896 55.286 56.287 -0.175 0.000 0.797 4213 K CB 2.292 34.779 32.500 -0.021 0.000 1.270 4213 K HN 0.763 nan 8.250 nan 0.000 0.431 4214 Y N 3.607 123.847 120.300 -0.100 0.000 2.327 4214 Y HA 0.299 4.849 4.550 -0.000 0.000 0.336 4214 Y C -0.376 175.543 175.900 0.032 0.000 1.035 4214 Y CA -0.017 58.124 58.100 0.068 0.000 1.165 4214 Y CB 0.830 39.368 38.460 0.131 0.000 1.181 4214 Y HN 0.595 nan 8.280 nan 0.000 0.494 4215 N N 3.575 122.132 118.700 -0.238 0.000 2.472 4215 N HA 0.055 4.795 4.740 0.000 0.000 0.289 4215 N C 0.259 175.747 175.510 -0.038 0.000 1.156 4215 N CA -0.375 52.617 53.050 -0.097 0.000 0.940 4215 N CB 1.354 39.771 38.487 -0.117 0.000 1.200 4215 N HN 0.795 nan 8.380 nan 0.000 0.511 4216 D N -0.339 120.070 120.400 0.016 0.000 2.263 4216 D HA -0.148 4.492 4.640 0.000 0.000 0.208 4216 D C 0.168 176.496 176.300 0.047 0.000 0.971 4216 D CA 1.053 55.085 54.000 0.053 0.000 0.867 4216 D CB 0.130 40.950 40.800 0.033 0.000 0.929 4216 D HN 0.546 nan 8.370 nan 0.000 0.492 4217 D N -1.013 119.393 120.400 0.011 0.000 2.491 4217 D HA 0.005 4.645 4.640 0.000 0.000 0.228 4217 D C -0.116 176.224 176.300 0.066 0.000 1.183 4217 D CA -0.096 53.930 54.000 0.042 0.000 0.827 4217 D CB -0.211 40.602 40.800 0.020 0.000 0.989 4217 D HN 0.033 nan 8.370 nan 0.000 0.494 4218 D N 0.112 120.498 120.400 -0.023 0.000 3.039 4218 D HA -0.177 4.463 4.640 0.000 0.000 0.222 4218 D C 0.311 176.526 176.300 -0.142 0.000 1.179 4218 D CA 1.505 55.406 54.000 -0.164 0.000 0.880 4218 D CB -1.946 38.929 40.800 0.124 0.000 1.115 4218 D HN 0.597 nan 8.370 nan 0.000 0.416 4219 T N -2.518 111.994 114.554 -0.070 0.000 2.810 4219 T HA 0.560 4.910 4.350 0.000 0.000 0.277 4219 T C -0.050 174.653 174.700 0.004 0.000 0.973 4219 T CA -0.752 61.392 62.100 0.072 0.000 0.949 4219 T CB 1.704 70.687 68.868 0.191 0.000 1.075 4219 T HN 0.049 nan 8.240 nan 0.000 0.537 4220 F N 0.178 120.106 119.950 -0.036 0.000 2.557 4220 F HA 0.512 5.039 4.527 0.000 0.000 0.316 4220 F C -0.285 175.585 175.800 0.117 0.000 1.141 4220 F CA -0.506 57.477 58.000 -0.028 0.000 0.922 4220 F CB 2.039 41.034 39.000 -0.008 0.000 1.194 4220 F HN 0.736 nan 8.300 nan 0.000 0.443 4221 T N 4.872 119.335 114.554 -0.152 0.000 2.928 4221 T HA 0.686 5.036 4.350 0.000 0.000 0.284 4221 T C -1.255 173.375 174.700 -0.117 0.000 1.008 4221 T CA -0.522 61.578 62.100 0.001 0.000 1.057 4221 T CB 1.788 70.675 68.868 0.031 0.000 1.018 4221 T HN 0.441 nan 8.240 nan 0.000 0.493 4222 V N 2.162 122.077 119.914 0.001 0.000 2.971 4222 V HA 0.687 4.808 4.120 0.000 0.000 0.309 4222 V C -1.279 174.666 176.094 -0.247 0.000 1.130 4222 V CA -0.923 61.318 62.300 -0.097 0.000 0.964 4222 V CB 2.394 34.268 31.823 0.085 0.000 1.029 4222 V HN 0.793 nan 8.190 nan 0.000 0.427 4223 K N 4.154 124.262 120.400 -0.486 0.000 2.394 4223 K HA 0.762 5.082 4.320 0.000 0.000 0.260 4223 K C -1.847 174.556 176.600 -0.329 0.000 0.967 4223 K CA -0.284 55.697 56.287 -0.509 0.000 0.855 4223 K CB 1.682 33.581 32.500 -1.001 0.000 1.101 4223 K HN 0.416 nan 8.250 nan 0.000 0.433 4224 V N 4.470 124.247 119.914 -0.228 0.000 2.588 4224 V HA 0.714 4.834 4.120 0.000 0.000 0.304 4224 V C 0.792 176.803 176.094 -0.138 0.000 1.042 4224 V CA 0.166 62.361 62.300 -0.175 0.000 0.877 4224 V CB 0.929 32.634 31.823 -0.196 0.000 0.996 4224 V HN 1.060 nan 8.190 nan 0.000 0.425 4225 G N 4.446 113.186 108.800 -0.100 0.000 2.561 4225 G HA2 -0.272 3.688 3.960 0.000 0.000 0.289 4225 G HA3 -0.272 3.688 3.960 0.000 0.000 0.289 4225 G C 0.437 175.301 174.900 -0.059 0.000 1.169 4225 G CA 0.608 45.665 45.100 -0.072 0.000 0.980 4225 G HN 1.010 nan 8.290 nan 0.000 0.550 4226 D N 0.616 120.987 120.400 -0.049 0.000 2.431 4226 D HA 0.216 4.856 4.640 0.000 0.000 0.213 4226 D C 0.272 176.556 176.300 -0.027 0.000 1.130 4226 D CA 0.232 54.215 54.000 -0.028 0.000 0.834 4226 D CB 0.318 41.109 40.800 -0.015 0.000 0.985 4226 D HN 0.315 nan 8.370 nan 0.000 0.504 4227 K N 0.959 121.326 120.400 -0.055 0.000 2.207 4227 K HA 0.373 4.693 4.320 0.000 0.000 0.255 4227 K C -0.559 176.001 176.600 -0.067 0.000 0.941 4227 K CA -0.524 55.734 56.287 -0.047 0.000 0.825 4227 K CB 2.602 35.062 32.500 -0.068 0.000 1.119 4227 K HN 0.083 nan 8.250 nan 0.000 0.430 4228 E N 3.516 123.705 120.200 -0.019 0.000 2.129 4228 E HA 0.379 4.729 4.350 0.000 0.000 0.268 4228 E C -0.958 175.672 176.600 0.050 0.000 0.900 4228 E CA -0.400 55.995 56.400 -0.009 0.000 0.755 4228 E CB 0.742 30.475 29.700 0.054 0.000 1.117 4228 E HN 0.378 nan 8.360 nan 0.000 0.410 4229 L N 3.907 125.174 121.223 0.073 0.000 2.309 4229 L HA 0.640 4.980 4.340 0.000 0.000 0.261 4229 L C -0.579 176.529 176.870 0.398 0.000 1.021 4229 L CA -1.204 53.756 54.840 0.200 0.000 0.823 4229 L CB 1.249 43.353 42.059 0.075 0.000 1.366 4229 L HN 0.508 nan 8.230 nan 0.000 0.423 4230 F N -1.514 118.583 119.950 0.245 0.000 2.620 4230 F HA 0.868 5.395 4.527 0.000 0.000 0.320 4230 F C -0.489 175.214 175.800 -0.161 0.000 1.069 4230 F CA -0.828 57.243 58.000 0.118 0.000 0.953 4230 F CB 1.853 40.873 39.000 0.034 0.000 1.322 4230 F HN 0.337 nan 8.300 nan 0.000 0.479 4231 T N 0.587 114.898 114.554 -0.404 0.000 2.903 4231 T HA 0.329 4.679 4.350 0.000 0.000 0.299 4231 T C -0.186 174.433 174.700 -0.135 0.000 1.093 4231 T CA -0.549 61.120 62.100 -0.718 0.000 1.002 4231 T CB 1.133 69.381 68.868 -1.033 0.000 1.127 4231 T HN 0.916 nan 8.240 nan 0.000 0.488 4232 N N 2.236 120.872 118.700 -0.106 0.000 2.236 4232 N HA 0.058 4.798 4.740 0.000 0.000 0.196 4232 N C -0.173 175.388 175.510 0.086 0.000 1.114 4232 N CA -0.356 52.753 53.050 0.099 0.000 0.859 4232 N CB 0.187 38.739 38.487 0.109 0.000 0.982 4232 N HN 0.303 nan 8.380 nan 0.000 0.493 4233 R N 0.923 121.424 120.500 0.001 0.000 2.248 4233 R HA 0.063 4.403 4.340 0.000 0.000 0.337 4233 R C 0.257 176.672 176.300 0.191 0.000 1.085 4233 R CA -0.499 55.617 56.100 0.027 0.000 0.934 4233 R CB -0.296 29.982 30.300 -0.037 0.000 1.034 4233 R HN 0.224 nan 8.270 nan 0.000 0.465 4234 W N 1.871 123.142 121.300 -0.047 0.000 2.350 4234 W HA -0.130 4.530 4.660 -0.000 0.000 0.289 4234 W C 1.337 177.817 176.519 -0.064 0.000 1.215 4234 W CA 0.437 57.755 57.345 -0.046 0.000 1.236 4234 W CB -0.623 28.830 29.460 -0.013 0.000 1.130 4234 W HN 0.500 nan 8.180 nan 0.000 0.541 4235 N N 0.131 118.931 118.700 0.167 0.000 2.258 4235 N HA -0.149 4.591 4.740 0.000 0.000 0.187 4235 N C 1.724 177.257 175.510 0.038 0.000 1.012 4235 N CA 1.219 54.316 53.050 0.079 0.000 0.870 4235 N CB -0.888 37.634 38.487 0.057 0.000 0.977 4235 N HN 0.211 nan 8.380 nan 0.000 0.434 4236 L N 0.723 121.969 121.223 0.038 0.000 2.478 4236 L HA -0.030 4.310 4.340 0.000 0.000 0.223 4236 L C 2.138 178.963 176.870 -0.074 0.000 1.140 4236 L CA 0.349 55.222 54.840 0.054 0.000 0.842 4236 L CB -0.134 41.986 42.059 0.100 0.000 0.953 4236 L HN 0.177 nan 8.230 nan 0.000 0.452 4237 Q N -0.212 119.422 119.800 -0.276 0.000 1.993 4237 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 4237 Q C 2.422 178.165 176.000 -0.428 0.000 0.984 4237 Q CA 2.139 57.488 55.803 -0.756 0.000 0.837 4237 Q CB -0.169 28.147 28.738 -0.704 0.000 0.902 4237 Q HN 0.576 nan 8.270 nan 0.000 0.423 4238 S N 0.590 116.168 115.700 -0.204 0.000 2.428 4238 S HA -0.021 4.450 4.470 0.000 0.000 0.230 4238 S C 2.014 176.573 174.600 -0.068 0.000 1.014 4238 S CA 0.471 58.607 58.200 -0.107 0.000 0.957 4238 S CB -0.393 62.760 63.200 -0.078 0.000 0.784 4238 S HN 0.225 nan 8.310 nan 0.000 0.499 4239 L N 0.665 121.847 121.223 -0.068 0.000 2.046 4239 L HA -0.036 4.304 4.340 0.000 0.000 0.208 4239 L C 2.569 179.455 176.870 0.027 0.000 1.077 4239 L CA 1.295 56.066 54.840 -0.115 0.000 0.747 4239 L CB -0.704 41.281 42.059 -0.123 0.000 0.896 4239 L HN 0.317 nan 8.230 nan 0.000 0.432 4240 L N -0.818 120.522 121.223 0.196 0.000 2.109 4240 L HA -0.188 4.152 4.340 0.000 0.000 0.207 4240 L C 2.497 179.526 176.870 0.265 0.000 1.086 4240 L CA 0.519 55.565 54.840 0.343 0.000 0.760 4240 L CB -0.284 42.038 42.059 0.438 0.000 0.910 4240 L HN 0.216 nan 8.230 nan 0.000 0.437 4241 L N -0.817 120.528 121.223 0.203 0.000 2.093 4241 L HA -0.144 4.196 4.340 0.000 0.000 0.208 4241 L C 2.570 179.507 176.870 0.111 0.000 1.085 4241 L CA 1.538 56.494 54.840 0.192 0.000 0.755 4241 L CB -0.288 41.872 42.059 0.169 0.000 0.904 4241 L HN 0.081 nan 8.230 nan 0.000 0.435 4242 S N -0.247 115.486 115.700 0.054 0.000 2.368 4242 S HA -0.155 4.315 4.470 0.000 0.000 0.225 4242 S C 2.098 176.723 174.600 0.041 0.000 1.030 4242 S CA 1.080 59.291 58.200 0.018 0.000 0.999 4242 S CB -0.567 62.606 63.200 -0.045 0.000 0.844 4242 S HN 0.645 nan 8.310 nan 0.000 0.459 4243 A N 1.133 124.004 122.820 0.084 0.000 1.972 4243 A HA -0.176 4.144 4.320 0.000 0.000 0.219 4243 A C 2.107 179.764 177.584 0.122 0.000 1.169 4243 A CA 1.623 53.746 52.037 0.145 0.000 0.635 4243 A CB -0.578 18.617 19.000 0.325 0.000 0.810 4243 A HN 0.570 nan 8.150 nan 0.000 0.446 4244 Q N -0.361 119.514 119.800 0.124 0.000 2.020 4244 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 4244 Q C 2.003 178.050 176.000 0.077 0.000 0.974 4244 Q CA 1.509 57.373 55.803 0.102 0.000 0.829 4244 Q CB -0.227 28.585 28.738 0.123 0.000 0.894 4244 Q HN 0.662 nan 8.270 nan 0.000 0.433 4245 I N 0.938 121.552 120.570 0.072 0.000 2.208 4245 I HA -0.259 3.911 4.170 0.000 0.000 0.245 4245 I C 2.192 178.334 176.117 0.042 0.000 1.097 4245 I CA 1.782 63.114 61.300 0.053 0.000 1.363 4245 I CB -0.292 37.735 38.000 0.045 0.000 1.051 4245 I HN 0.410 nan 8.210 nan 0.000 0.413 4246 T N -2.016 112.562 114.554 0.040 0.000 3.144 4246 T HA 0.299 4.649 4.350 0.000 0.000 0.249 4246 T C 1.353 176.075 174.700 0.037 0.000 1.089 4246 T CA 0.284 62.403 62.100 0.032 0.000 0.989 4246 T CB 0.217 69.098 68.868 0.023 0.000 0.992 4246 T HN 0.556 nan 8.240 nan 0.000 0.540 4247 G N 1.877 110.704 108.800 0.045 0.000 2.198 4247 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 4247 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 4247 G C 0.018 174.946 174.900 0.046 0.000 1.042 4247 G CA 0.255 45.380 45.100 0.041 0.000 0.791 4247 G HN 0.599 nan 8.290 nan 0.000 0.502 4248 M N 0.305 119.945 119.600 0.067 0.000 2.226 4248 M HA 0.328 4.808 4.480 0.000 0.000 0.324 4248 M C 0.782 177.120 176.300 0.065 0.000 1.112 4248 M CA 0.478 55.827 55.300 0.080 0.000 1.176 4248 M CB 0.457 33.141 32.600 0.140 0.000 1.430 4248 M HN 0.113 nan 8.290 nan 0.000 0.462 4249 T N 2.140 116.723 114.554 0.049 0.000 2.767 4249 T HA 0.504 4.855 4.350 0.000 0.000 0.288 4249 T C -0.366 174.330 174.700 -0.007 0.000 0.963 4249 T CA -0.808 61.299 62.100 0.011 0.000 1.019 4249 T CB 0.634 69.502 68.868 0.001 0.000 0.923 4249 T HN 0.533 nan 8.240 nan 0.000 0.468 4250 V N 1.127 121.003 119.914 -0.062 0.000 2.715 4250 V HA 0.835 4.955 4.120 0.000 0.000 0.310 4250 V C -0.205 175.779 176.094 -0.183 0.000 1.054 4250 V CA -0.717 61.486 62.300 -0.162 0.000 0.928 4250 V CB 1.999 33.684 31.823 -0.229 0.000 1.007 4250 V HN 0.761 nan 8.190 nan 0.000 0.437 4251 T N 5.203 119.626 114.554 -0.218 0.000 2.792 4251 T HA 0.654 5.004 4.350 0.000 0.000 0.280 4251 T C -0.288 174.263 174.700 -0.249 0.000 0.990 4251 T CA -0.065 61.920 62.100 -0.192 0.000 0.960 4251 T CB 0.881 69.668 68.868 -0.135 0.000 0.939 4251 T HN 0.637 nan 8.240 nan 0.000 0.439 4252 I N 3.481 123.885 120.570 -0.278 0.000 2.359 4252 I HA 0.378 4.548 4.170 0.000 0.000 0.294 4252 I C 0.209 176.201 176.117 -0.209 0.000 0.987 4252 I CA -0.749 60.349 61.300 -0.337 0.000 1.225 4252 I CB 1.338 38.986 38.000 -0.588 0.000 1.366 4252 I HN 0.314 nan 8.210 nan 0.000 0.466 4253 K N 4.163 124.484 120.400 -0.132 0.000 2.235 4253 K HA 0.642 4.962 4.320 0.000 0.000 0.266 4253 K C -0.561 176.016 176.600 -0.039 0.000 0.980 4253 K CA -0.455 55.788 56.287 -0.074 0.000 0.849 4253 K CB 1.987 34.457 32.500 -0.049 0.000 1.098 4253 K HN 0.545 nan 8.250 nan 0.000 0.445 4254 T N 1.022 115.552 114.554 -0.040 0.000 2.977 4254 T HA 0.174 4.524 4.350 0.000 0.000 0.345 4254 T C -0.361 174.325 174.700 -0.024 0.000 1.562 4254 T CA -0.685 61.403 62.100 -0.021 0.000 1.090 4254 T CB 1.064 69.924 68.868 -0.014 0.000 1.383 4254 T HN 0.652 nan 8.240 nan 0.000 0.484 4255 N N 1.307 120.001 118.700 -0.010 0.000 2.416 4255 N HA 0.223 4.963 4.740 0.000 0.000 0.177 4255 N C 0.963 176.486 175.510 0.021 0.000 1.036 4255 N CA 0.467 53.522 53.050 0.008 0.000 0.901 4255 N CB 0.232 38.730 38.487 0.019 0.000 0.976 4255 N HN 0.612 nan 8.380 nan 0.000 0.444 4256 A N 0.545 123.355 122.820 -0.017 0.000 3.202 4256 A HA 0.171 4.491 4.320 0.000 0.000 0.258 4256 A C -0.002 177.416 177.584 -0.277 0.000 1.572 4256 A CA -0.323 51.664 52.037 -0.083 0.000 1.241 4256 A CB -0.685 18.248 19.000 -0.112 0.000 1.127 4256 A HN 0.399 nan 8.150 nan 0.000 0.648 4257 c N 2.969 121.518 118.600 -0.084 0.000 2.756 4257 c HA 0.552 5.122 4.570 0.000 0.000 0.504 4257 c C 0.160 174.245 174.090 -0.010 0.000 1.028 4257 c CA -0.214 56.064 56.329 -0.085 0.000 1.167 4257 c CB -2.578 39.914 42.510 -0.029 0.000 1.444 4257 c HN 0.847 nan 8.230 nan 0.000 0.577 4258 H N 0.563 119.647 119.070 0.023 0.000 3.014 4258 H HA 0.448 5.004 4.556 0.000 0.000 0.337 4258 H C -0.786 174.569 175.328 0.045 0.000 1.320 4258 H CA -0.952 55.112 56.048 0.028 0.000 1.128 4258 H CB -0.087 29.695 29.762 0.032 0.000 1.862 4258 H HN 0.154 nan 8.280 nan 0.000 0.536 4259 N N 0.419 119.239 118.700 0.200 0.000 2.412 4259 N HA 0.263 5.003 4.740 0.000 0.000 0.258 4259 N C 1.192 176.836 175.510 0.223 0.000 1.236 4259 N CA 1.972 55.111 53.050 0.150 0.000 0.882 4259 N CB 0.921 39.478 38.487 0.117 0.000 1.066 4259 N HN 1.106 nan 8.380 nan 0.000 0.465 4260 G N 0.831 109.735 108.800 0.174 0.000 2.195 4260 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 4260 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 4260 G C 0.548 175.621 174.900 0.288 0.000 0.984 4260 G CA 0.080 45.311 45.100 0.219 0.000 0.633 4260 G HN 0.865 nan 8.290 nan 0.000 0.525 4261 G N 0.287 109.112 108.800 0.041 0.000 2.544 4261 G HA2 0.630 4.590 3.960 0.000 0.000 0.242 4261 G HA3 0.630 4.590 3.960 0.000 0.000 0.242 4261 G C 0.676 175.611 174.900 0.058 0.000 1.247 4261 G CA 0.598 45.622 45.100 -0.125 0.000 0.840 4261 G HN 1.214 nan 8.290 nan 0.000 0.578 4262 G N -0.798 107.935 108.800 -0.112 0.000 2.462 4262 G HA2 0.750 4.710 3.960 0.000 0.000 0.319 4262 G HA3 0.750 4.710 3.960 0.000 0.000 0.319 4262 G C -0.866 173.881 174.900 -0.256 0.000 1.171 4262 G CA -0.613 44.079 45.100 -0.680 0.000 0.920 4262 G HN 1.053 nan 8.290 nan 0.000 0.499 4263 F N -1.689 117.991 119.950 -0.451 0.000 2.686 4263 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 4263 F C 0.396 176.074 175.800 -0.202 0.000 1.128 4263 F CA -0.537 57.312 58.000 -0.253 0.000 0.946 4263 F CB 1.766 40.649 39.000 -0.196 0.000 1.336 4263 F HN 0.527 nan 8.300 nan 0.000 0.457 4264 S N -1.930 113.745 115.700 -0.042 0.000 2.648 4264 S HA 0.324 4.794 4.470 0.000 0.000 0.270 4264 S C -0.456 174.199 174.600 0.093 0.000 1.080 4264 S CA -0.281 57.865 58.200 -0.090 0.000 1.159 4264 S CB -0.227 62.913 63.200 -0.100 0.000 1.091 4264 S HN 0.672 nan 8.310 nan 0.000 0.605 4265 E N 1.560 121.850 120.200 0.150 0.000 2.174 4265 E HA 0.630 4.980 4.350 0.000 0.000 0.282 4265 E C -1.411 175.219 176.600 0.049 0.000 0.992 4265 E CA -0.620 55.827 56.400 0.078 0.000 0.803 4265 E CB 2.062 31.778 29.700 0.026 0.000 1.090 4265 E HN 0.191 nan 8.360 nan 0.000 0.396 4266 V N 4.387 124.275 119.914 -0.044 0.000 2.808 4266 V HA 0.421 4.541 4.120 0.000 0.000 0.308 4266 V C -0.419 175.463 176.094 -0.355 0.000 1.099 4266 V CA -0.761 61.380 62.300 -0.264 0.000 0.920 4266 V CB 1.834 33.407 31.823 -0.416 0.000 1.014 4266 V HN 0.589 nan 8.190 nan 0.000 0.425 4267 I N 3.802 124.149 120.570 -0.372 0.000 2.377 4267 I HA 0.531 4.701 4.170 0.000 0.000 0.293 4267 I C -1.158 174.751 176.117 -0.346 0.000 0.987 4267 I CA -0.276 60.881 61.300 -0.238 0.000 1.185 4267 I CB 1.598 39.530 38.000 -0.114 0.000 1.341 4267 I HN 0.439 nan 8.210 nan 0.000 0.455 4268 F N 5.355 125.308 119.950 0.004 0.000 2.444 4268 F HA 0.600 5.127 4.527 -0.000 0.000 0.342 4268 F C 0.460 176.260 175.800 0.001 0.000 1.121 4268 F CA -0.519 57.483 58.000 0.004 0.000 0.997 4268 F CB 1.259 40.267 39.000 0.012 0.000 1.130 4268 F HN 0.330 nan 8.300 nan 0.000 0.454 4269 R N 0.000 120.593 120.500 0.155 0.000 2.786 4269 R HA 0.000 4.340 4.340 0.000 0.000 0.208 4269 R CA 0.000 56.153 56.100 0.089 0.000 0.921 4269 R CB 0.000 30.324 30.300 0.040 0.000 0.687 4269 R HN 0.000 nan 8.270 nan 0.000 0.535