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_G DATA FIRST_RESID 2201 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 2201 T HA 0.000 nan 4.350 nan 0.000 0.000 2201 T C 0.000 174.690 174.700 -0.017 0.000 0.000 2201 T CA 0.000 62.093 62.100 -0.011 0.000 0.000 2201 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 2202 P HA 0.357 nan 4.420 nan 0.000 0.271 2202 P C -0.696 176.582 177.300 -0.036 0.000 1.218 2202 P CA -0.288 62.798 63.100 -0.023 0.000 0.780 2202 P CB 0.556 32.246 31.700 -0.016 0.000 0.901 2203 D N 0.492 120.867 120.400 -0.041 0.000 2.423 2203 D HA 0.003 4.643 4.640 -0.000 0.000 0.238 2203 D C 0.925 177.187 176.300 -0.063 0.000 1.142 2203 D CA -0.079 53.885 54.000 -0.059 0.000 0.884 2203 D CB 0.589 41.356 40.800 -0.055 0.000 1.199 2203 D HN 0.379 nan 8.370 nan 0.000 0.438 2204 c N 1.795 120.342 118.600 -0.088 0.000 2.374 2204 c HA 0.370 4.940 4.570 -0.000 0.000 0.412 2204 c C -0.184 173.847 174.090 -0.098 0.000 1.421 2204 c CA 0.326 56.602 56.329 -0.089 0.000 2.484 2204 c CB 0.025 42.468 42.510 -0.111 0.000 2.598 2204 c HN 0.499 nan 8.230 nan 0.000 0.584 2205 V N -0.031 119.806 119.914 -0.129 0.000 3.087 2205 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 2205 V C -0.876 175.138 176.094 -0.133 0.000 1.187 2205 V CA -0.156 62.071 62.300 -0.122 0.000 0.999 2205 V CB 1.144 32.883 31.823 -0.139 0.000 1.049 2205 V HN 0.297 nan 8.190 nan 0.000 0.431 2206 T N 1.470 115.961 114.554 -0.105 0.000 2.886 2206 T HA 0.955 5.304 4.350 -0.000 0.000 0.292 2206 T C 0.087 174.737 174.700 -0.083 0.000 1.012 2206 T CA 0.100 62.140 62.100 -0.099 0.000 0.982 2206 T CB 1.559 70.382 68.868 -0.075 0.000 1.018 2206 T HN 1.763 nan 8.240 nan 0.000 0.451 2207 G N 1.816 110.568 108.800 -0.080 0.000 2.317 2207 G HA2 0.386 4.345 3.960 -0.000 0.000 0.293 2207 G HA3 0.386 4.345 3.960 -0.000 0.000 0.293 2207 G C -1.905 172.964 174.900 -0.051 0.000 1.287 2207 G CA -0.952 44.112 45.100 -0.059 0.000 0.850 2207 G HN 0.610 nan 8.290 nan 0.000 0.515 2208 K N -0.336 120.043 120.400 -0.035 0.000 2.098 2208 K HA 0.556 4.876 4.320 -0.000 0.000 0.257 2208 K C -0.072 176.508 176.600 -0.033 0.000 0.999 2208 K CA -0.623 55.653 56.287 -0.018 0.000 0.924 2208 K CB 2.223 34.722 32.500 -0.002 0.000 1.028 2208 K HN 0.233 nan 8.250 nan 0.000 0.466 2209 V N 3.196 123.100 119.914 -0.015 0.000 2.479 2209 V HA -0.035 4.084 4.120 -0.000 0.000 0.281 2209 V C 1.287 177.361 176.094 -0.034 0.000 1.031 2209 V CA 0.469 62.748 62.300 -0.035 0.000 1.038 2209 V CB 0.587 32.422 31.823 0.021 0.000 0.981 2209 V HN 0.788 nan 8.190 nan 0.000 0.478 2210 E N 3.747 123.890 120.200 -0.094 0.000 2.033 2210 E HA 0.033 4.383 4.350 -0.000 0.000 0.189 2210 E C -0.360 176.289 176.600 0.081 0.000 0.979 2210 E CA 1.166 57.552 56.400 -0.024 0.000 0.802 2210 E CB 0.288 29.966 29.700 -0.037 0.000 0.763 2210 E HN 0.842 nan 8.360 nan 0.000 0.449 2211 Y N -1.627 118.675 120.300 0.003 0.000 2.638 2211 Y HA 0.511 5.060 4.550 -0.000 0.000 0.335 2211 Y C -0.772 175.111 175.900 -0.027 0.000 1.155 2211 Y CA -1.422 56.676 58.100 -0.004 0.000 1.046 2211 Y CB 0.938 39.389 38.460 -0.014 0.000 1.303 2211 Y HN -0.181 nan 8.280 nan 0.000 0.460 2212 T N -0.464 114.184 114.554 0.157 0.000 2.924 2212 T HA 0.695 5.045 4.350 -0.000 0.000 0.291 2212 T C -1.332 173.320 174.700 -0.080 0.000 1.045 2212 T CA -0.996 61.057 62.100 -0.078 0.000 1.015 2212 T CB 2.384 71.202 68.868 -0.085 0.000 1.103 2212 T HN 0.925 nan 8.240 nan 0.000 0.496 2213 K N 0.989 121.190 120.400 -0.333 0.000 2.513 2213 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 2213 K C -1.996 174.446 176.600 -0.263 0.000 0.939 2213 K CA -0.892 55.295 56.287 -0.166 0.000 0.793 2213 K CB 2.229 34.719 32.500 -0.017 0.000 1.241 2213 K HN 0.765 nan 8.250 nan 0.000 0.431 2214 Y N 3.764 124.000 120.300 -0.106 0.000 2.327 2214 Y HA 0.299 4.849 4.550 -0.000 0.000 0.336 2214 Y C -0.358 175.559 175.900 0.029 0.000 1.035 2214 Y CA -0.061 58.077 58.100 0.063 0.000 1.165 2214 Y CB 0.808 39.344 38.460 0.126 0.000 1.181 2214 Y HN 0.599 nan 8.280 nan 0.000 0.494 2215 N N 3.550 122.124 118.700 -0.210 0.000 2.482 2215 N HA 0.049 4.789 4.740 -0.000 0.000 0.279 2215 N C 0.281 175.775 175.510 -0.028 0.000 1.182 2215 N CA -0.360 52.640 53.050 -0.083 0.000 0.969 2215 N CB 1.258 39.679 38.487 -0.110 0.000 1.201 2215 N HN 0.792 nan 8.380 nan 0.000 0.523 2216 D N -0.367 120.046 120.400 0.021 0.000 2.263 2216 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 2216 D C 0.152 176.481 176.300 0.049 0.000 0.971 2216 D CA 1.056 55.090 54.000 0.056 0.000 0.867 2216 D CB 0.126 40.947 40.800 0.035 0.000 0.929 2216 D HN 0.542 nan 8.370 nan 0.000 0.492 2217 D N -1.189 119.217 120.400 0.011 0.000 2.427 2217 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 2217 D C -0.110 176.226 176.300 0.060 0.000 1.157 2217 D CA -0.099 53.926 54.000 0.040 0.000 0.828 2217 D CB -0.151 40.660 40.800 0.018 0.000 0.974 2217 D HN 0.025 nan 8.370 nan 0.000 0.498 2218 D N 0.105 120.482 120.400 -0.038 0.000 3.059 2218 D HA -0.172 4.468 4.640 -0.000 0.000 0.220 2218 D C 0.295 176.497 176.300 -0.164 0.000 1.169 2218 D CA 1.479 55.363 54.000 -0.194 0.000 0.902 2218 D CB -2.030 38.830 40.800 0.101 0.000 1.116 2218 D HN 0.588 nan 8.370 nan 0.000 0.417 2219 T N -2.440 112.070 114.554 -0.075 0.000 2.788 2219 T HA 0.547 4.896 4.350 -0.000 0.000 0.280 2219 T C -0.030 174.671 174.700 0.002 0.000 0.984 2219 T CA -0.714 61.425 62.100 0.066 0.000 0.972 2219 T CB 1.665 70.645 68.868 0.186 0.000 1.039 2219 T HN 0.057 nan 8.240 nan 0.000 0.530 2220 F N 0.042 119.969 119.950 -0.039 0.000 2.547 2220 F HA 0.530 5.057 4.527 -0.000 0.000 0.316 2220 F C -0.338 175.531 175.800 0.115 0.000 1.121 2220 F CA -0.504 57.479 58.000 -0.028 0.000 0.911 2220 F CB 2.174 41.167 39.000 -0.012 0.000 1.179 2220 F HN 0.734 nan 8.300 nan 0.000 0.443 2221 T N 4.930 119.392 114.554 -0.153 0.000 2.895 2221 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 2221 T C -1.307 173.330 174.700 -0.105 0.000 1.014 2221 T CA -0.548 61.557 62.100 0.009 0.000 1.037 2221 T CB 1.794 70.686 68.868 0.041 0.000 1.006 2221 T HN 0.437 nan 8.240 nan 0.000 0.468 2222 V N 2.425 122.347 119.914 0.014 0.000 2.925 2222 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 2222 V C -1.224 174.728 176.094 -0.236 0.000 1.104 2222 V CA -0.909 61.340 62.300 -0.084 0.000 0.954 2222 V CB 2.369 34.251 31.823 0.097 0.000 1.022 2222 V HN 0.791 nan 8.190 nan 0.000 0.427 2223 K N 4.063 124.184 120.400 -0.464 0.000 2.450 2223 K HA 0.761 5.081 4.320 -0.000 0.000 0.257 2223 K C -1.931 174.472 176.600 -0.328 0.000 0.953 2223 K CA -0.293 55.692 56.287 -0.502 0.000 0.844 2223 K CB 1.723 33.613 32.500 -1.015 0.000 1.103 2223 K HN 0.406 nan 8.250 nan 0.000 0.429 2224 V N 4.532 124.309 119.914 -0.227 0.000 2.577 2224 V HA 0.703 4.823 4.120 -0.000 0.000 0.303 2224 V C 0.772 176.783 176.094 -0.138 0.000 1.042 2224 V CA 0.150 62.345 62.300 -0.176 0.000 0.872 2224 V CB 0.912 32.617 31.823 -0.198 0.000 0.998 2224 V HN 1.056 nan 8.190 nan 0.000 0.423 2225 G N 4.621 113.360 108.800 -0.101 0.000 2.565 2225 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.295 2225 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.295 2225 G C 0.416 175.279 174.900 -0.061 0.000 1.165 2225 G CA 0.637 45.693 45.100 -0.073 0.000 0.977 2225 G HN 1.011 nan 8.290 nan 0.000 0.546 2226 D N 0.542 120.912 120.400 -0.051 0.000 2.440 2226 D HA 0.233 4.873 4.640 -0.000 0.000 0.216 2226 D C 0.290 176.574 176.300 -0.027 0.000 1.150 2226 D CA 0.204 54.187 54.000 -0.029 0.000 0.832 2226 D CB 0.369 41.160 40.800 -0.014 0.000 0.992 2226 D HN 0.330 nan 8.370 nan 0.000 0.502 2227 K N 0.924 121.292 120.400 -0.054 0.000 2.259 2227 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 2227 K C -0.579 175.983 176.600 -0.064 0.000 0.936 2227 K CA -0.520 55.740 56.287 -0.045 0.000 0.810 2227 K CB 2.647 35.108 32.500 -0.065 0.000 1.143 2227 K HN 0.076 nan 8.250 nan 0.000 0.427 2228 E N 3.416 123.608 120.200 -0.015 0.000 2.145 2228 E HA 0.403 4.753 4.350 -0.000 0.000 0.270 2228 E C -1.016 175.617 176.600 0.056 0.000 0.906 2228 E CA -0.413 55.986 56.400 -0.003 0.000 0.761 2228 E CB 0.753 30.489 29.700 0.059 0.000 1.116 2228 E HN 0.377 nan 8.360 nan 0.000 0.408 2229 L N 3.905 125.179 121.223 0.085 0.000 2.327 2229 L HA 0.638 4.978 4.340 -0.000 0.000 0.258 2229 L C -0.686 176.419 176.870 0.390 0.000 1.024 2229 L CA -1.210 53.752 54.840 0.203 0.000 0.825 2229 L CB 1.363 43.480 42.059 0.097 0.000 1.386 2229 L HN 0.512 nan 8.230 nan 0.000 0.417 2230 F N -1.456 118.640 119.950 0.243 0.000 2.603 2230 F HA 0.871 5.397 4.527 -0.000 0.000 0.317 2230 F C -0.514 175.182 175.800 -0.174 0.000 1.066 2230 F CA -0.799 57.268 58.000 0.111 0.000 0.941 2230 F CB 1.897 40.917 39.000 0.033 0.000 1.291 2230 F HN 0.337 nan 8.300 nan 0.000 0.472 2231 T N 0.756 115.047 114.554 -0.439 0.000 2.906 2231 T HA 0.332 4.682 4.350 -0.000 0.000 0.295 2231 T C -0.138 174.491 174.700 -0.117 0.000 1.061 2231 T CA -0.561 61.106 62.100 -0.721 0.000 1.000 2231 T CB 1.093 69.341 68.868 -1.034 0.000 1.103 2231 T HN 0.904 nan 8.240 nan 0.000 0.486 2232 N N 2.258 120.904 118.700 -0.090 0.000 2.236 2232 N HA 0.062 4.801 4.740 -0.000 0.000 0.196 2232 N C -0.182 175.380 175.510 0.087 0.000 1.114 2232 N CA -0.357 52.757 53.050 0.105 0.000 0.859 2232 N CB 0.179 38.734 38.487 0.115 0.000 0.982 2232 N HN 0.290 nan 8.380 nan 0.000 0.493 2233 R N 0.842 121.345 120.500 0.004 0.000 2.242 2233 R HA 0.071 4.411 4.340 -0.000 0.000 0.334 2233 R C 0.220 176.633 176.300 0.188 0.000 1.071 2233 R CA -0.492 55.627 56.100 0.031 0.000 0.922 2233 R CB -0.234 30.045 30.300 -0.035 0.000 1.023 2233 R HN 0.234 nan 8.270 nan 0.000 0.458 2234 W N 1.704 122.974 121.300 -0.050 0.000 2.392 2234 W HA -0.070 4.589 4.660 -0.001 0.000 0.279 2234 W C 1.241 177.721 176.519 -0.065 0.000 1.225 2234 W CA 0.183 57.499 57.345 -0.049 0.000 1.233 2234 W CB -0.548 28.903 29.460 -0.015 0.000 1.122 2234 W HN 0.495 nan 8.180 nan 0.000 0.561 2235 N N 0.170 118.969 118.700 0.165 0.000 2.223 2235 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 2235 N C 1.745 177.277 175.510 0.036 0.000 1.016 2235 N CA 1.085 54.182 53.050 0.078 0.000 0.863 2235 N CB -0.833 37.688 38.487 0.056 0.000 0.983 2235 N HN 0.197 nan 8.380 nan 0.000 0.429 2236 L N 0.821 122.066 121.223 0.038 0.000 2.478 2236 L HA -0.053 4.287 4.340 -0.000 0.000 0.223 2236 L C 2.116 178.940 176.870 -0.076 0.000 1.140 2236 L CA 0.426 55.297 54.840 0.052 0.000 0.842 2236 L CB -0.163 41.958 42.059 0.103 0.000 0.953 2236 L HN 0.184 nan 8.230 nan 0.000 0.452 2237 Q N -0.193 119.441 119.800 -0.278 0.000 1.993 2237 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 2237 Q C 2.430 178.174 176.000 -0.427 0.000 0.984 2237 Q CA 2.116 57.471 55.803 -0.748 0.000 0.837 2237 Q CB -0.200 28.107 28.738 -0.719 0.000 0.902 2237 Q HN 0.576 nan 8.270 nan 0.000 0.423 2238 S N 0.638 116.214 115.700 -0.207 0.000 2.428 2238 S HA -0.038 4.432 4.470 -0.000 0.000 0.230 2238 S C 1.996 176.553 174.600 -0.071 0.000 1.014 2238 S CA 0.571 58.706 58.200 -0.108 0.000 0.957 2238 S CB -0.392 62.761 63.200 -0.078 0.000 0.784 2238 S HN 0.227 nan 8.310 nan 0.000 0.499 2239 L N 0.616 121.795 121.223 -0.073 0.000 2.027 2239 L HA 0.004 4.343 4.340 -0.000 0.000 0.206 2239 L C 2.594 179.471 176.870 0.012 0.000 1.074 2239 L CA 1.176 55.940 54.840 -0.126 0.000 0.745 2239 L CB -0.712 41.254 42.059 -0.155 0.000 0.898 2239 L HN 0.300 nan 8.230 nan 0.000 0.433 2240 L N -0.627 120.707 121.223 0.185 0.000 2.093 2240 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 2240 L C 2.530 179.552 176.870 0.254 0.000 1.085 2240 L CA 0.659 55.698 54.840 0.332 0.000 0.755 2240 L CB -0.308 42.011 42.059 0.433 0.000 0.904 2240 L HN 0.227 nan 8.230 nan 0.000 0.435 2241 L N -0.887 120.450 121.223 0.191 0.000 2.093 2241 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 2241 L C 2.573 179.506 176.870 0.106 0.000 1.085 2241 L CA 1.530 56.480 54.840 0.184 0.000 0.755 2241 L CB -0.279 41.877 42.059 0.162 0.000 0.904 2241 L HN 0.081 nan 8.230 nan 0.000 0.435 2242 S N -0.312 115.418 115.700 0.050 0.000 2.368 2242 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 2242 S C 2.118 176.740 174.600 0.036 0.000 1.030 2242 S CA 1.048 59.257 58.200 0.015 0.000 0.999 2242 S CB -0.562 62.609 63.200 -0.048 0.000 0.844 2242 S HN 0.642 nan 8.310 nan 0.000 0.459 2243 A N 1.296 124.161 122.820 0.074 0.000 1.908 2243 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 2243 A C 2.122 179.776 177.584 0.117 0.000 1.181 2243 A CA 1.818 53.938 52.037 0.138 0.000 0.627 2243 A CB -0.706 18.480 19.000 0.310 0.000 0.818 2243 A HN 0.569 nan 8.150 nan 0.000 0.445 2244 Q N -0.390 119.483 119.800 0.123 0.000 1.990 2244 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 2244 Q C 2.051 178.096 176.000 0.075 0.000 0.980 2244 Q CA 1.751 57.614 55.803 0.100 0.000 0.832 2244 Q CB -0.254 28.558 28.738 0.123 0.000 0.897 2244 Q HN 0.686 nan 8.270 nan 0.000 0.427 2245 I N 0.785 121.397 120.570 0.071 0.000 2.151 2245 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 2245 I C 2.256 178.397 176.117 0.040 0.000 1.080 2245 I CA 1.806 63.137 61.300 0.051 0.000 1.339 2245 I CB -0.381 37.646 38.000 0.044 0.000 1.039 2245 I HN 0.422 nan 8.210 nan 0.000 0.409 2246 T N -1.886 112.691 114.554 0.038 0.000 3.169 2246 T HA 0.289 4.639 4.350 -0.000 0.000 0.250 2246 T C 1.337 176.059 174.700 0.036 0.000 1.111 2246 T CA 0.294 62.412 62.100 0.030 0.000 1.010 2246 T CB 0.156 69.037 68.868 0.021 0.000 0.984 2246 T HN 0.577 nan 8.240 nan 0.000 0.537 2247 G N 1.878 110.704 108.800 0.044 0.000 2.221 2247 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 2247 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 2247 G C 0.012 174.939 174.900 0.045 0.000 1.041 2247 G CA 0.234 45.358 45.100 0.040 0.000 0.807 2247 G HN 0.598 nan 8.290 nan 0.000 0.502 2248 M N 0.244 119.883 119.600 0.065 0.000 2.226 2248 M HA 0.309 4.789 4.480 -0.000 0.000 0.324 2248 M C 0.786 177.123 176.300 0.062 0.000 1.112 2248 M CA 0.517 55.864 55.300 0.079 0.000 1.176 2248 M CB 0.459 33.141 32.600 0.137 0.000 1.430 2248 M HN 0.123 nan 8.290 nan 0.000 0.462 2249 T N 2.210 116.792 114.554 0.047 0.000 2.767 2249 T HA 0.499 4.848 4.350 -0.000 0.000 0.288 2249 T C -0.384 174.310 174.700 -0.009 0.000 0.963 2249 T CA -0.796 61.309 62.100 0.010 0.000 1.019 2249 T CB 0.573 69.440 68.868 -0.001 0.000 0.923 2249 T HN 0.529 nan 8.240 nan 0.000 0.468 2250 V N 1.224 121.099 119.914 -0.064 0.000 2.715 2250 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 2250 V C -0.196 175.787 176.094 -0.186 0.000 1.054 2250 V CA -0.723 61.478 62.300 -0.165 0.000 0.928 2250 V CB 1.957 33.642 31.823 -0.230 0.000 1.007 2250 V HN 0.761 nan 8.190 nan 0.000 0.437 2251 T N 5.477 119.898 114.554 -0.221 0.000 2.770 2251 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 2251 T C -0.255 174.292 174.700 -0.254 0.000 0.988 2251 T CA -0.053 61.929 62.100 -0.196 0.000 0.957 2251 T CB 0.877 69.662 68.868 -0.138 0.000 0.930 2251 T HN 0.637 nan 8.240 nan 0.000 0.443 2252 I N 3.552 123.953 120.570 -0.283 0.000 2.336 2252 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 2252 I C 0.253 176.244 176.117 -0.211 0.000 0.991 2252 I CA -0.724 60.371 61.300 -0.342 0.000 1.227 2252 I CB 1.230 38.875 38.000 -0.591 0.000 1.366 2252 I HN 0.319 nan 8.210 nan 0.000 0.466 2253 K N 4.363 124.683 120.400 -0.134 0.000 2.240 2253 K HA 0.614 4.934 4.320 -0.000 0.000 0.271 2253 K C -0.489 176.088 176.600 -0.038 0.000 1.018 2253 K CA -0.398 55.844 56.287 -0.075 0.000 0.874 2253 K CB 1.855 34.325 32.500 -0.050 0.000 1.098 2253 K HN 0.531 nan 8.250 nan 0.000 0.458 2254 T N 1.169 115.699 114.554 -0.040 0.000 2.977 2254 T HA 0.172 4.521 4.350 -0.000 0.000 0.345 2254 T C -0.326 174.359 174.700 -0.026 0.000 1.562 2254 T CA -0.706 61.381 62.100 -0.021 0.000 1.090 2254 T CB 1.027 69.888 68.868 -0.012 0.000 1.383 2254 T HN 0.646 nan 8.240 nan 0.000 0.484 2255 N N 1.395 120.088 118.700 -0.011 0.000 2.446 2255 N HA 0.228 4.968 4.740 -0.000 0.000 0.179 2255 N C 0.856 176.375 175.510 0.016 0.000 1.054 2255 N CA 0.431 53.484 53.050 0.005 0.000 0.905 2255 N CB 0.259 38.756 38.487 0.017 0.000 0.973 2255 N HN 0.603 nan 8.380 nan 0.000 0.448 2256 A N 0.548 123.353 122.820 -0.025 0.000 3.168 2256 A HA 0.198 4.518 4.320 -0.000 0.000 0.260 2256 A C -0.109 177.298 177.584 -0.294 0.000 1.598 2256 A CA -0.363 51.615 52.037 -0.099 0.000 1.285 2256 A CB -0.573 18.358 19.000 -0.116 0.000 1.149 2256 A HN 0.392 nan 8.150 nan 0.000 0.630 2257 c N 3.329 121.867 118.600 -0.103 0.000 2.400 2257 c HA 0.585 5.155 4.570 -0.000 0.000 0.457 2257 c C 0.087 174.161 174.090 -0.026 0.000 1.020 2257 c CA -0.248 56.023 56.329 -0.096 0.000 1.258 2257 c CB -2.503 39.986 42.510 -0.035 0.000 1.532 2257 c HN 0.856 nan 8.230 nan 0.000 0.537 2258 H N 0.627 119.712 119.070 0.024 0.000 3.014 2258 H HA 0.453 5.009 4.556 -0.000 0.000 0.337 2258 H C -0.746 174.609 175.328 0.046 0.000 1.320 2258 H CA -0.959 55.106 56.048 0.028 0.000 1.128 2258 H CB -0.096 29.685 29.762 0.032 0.000 1.862 2258 H HN 0.163 nan 8.280 nan 0.000 0.536 2259 N N 0.487 119.305 118.700 0.198 0.000 2.412 2259 N HA 0.244 4.984 4.740 -0.000 0.000 0.258 2259 N C 1.204 176.852 175.510 0.231 0.000 1.236 2259 N CA 2.058 55.201 53.050 0.155 0.000 0.882 2259 N CB 0.814 39.373 38.487 0.120 0.000 1.066 2259 N HN 1.112 nan 8.380 nan 0.000 0.465 2260 G N 0.786 109.697 108.800 0.184 0.000 2.176 2260 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 2260 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 2260 G C 0.534 175.616 174.900 0.303 0.000 0.979 2260 G CA 0.081 45.319 45.100 0.230 0.000 0.641 2260 G HN 0.867 nan 8.290 nan 0.000 0.530 2261 G N 0.191 109.029 108.800 0.064 0.000 2.527 2261 G HA2 0.647 4.607 3.960 -0.000 0.000 0.248 2261 G HA3 0.647 4.607 3.960 -0.000 0.000 0.248 2261 G C 0.633 175.554 174.900 0.034 0.000 1.231 2261 G CA 0.544 45.566 45.100 -0.129 0.000 0.838 2261 G HN 1.200 nan 8.290 nan 0.000 0.570 2262 G N -0.786 107.938 108.800 -0.126 0.000 2.437 2262 G HA2 0.736 4.696 3.960 -0.000 0.000 0.319 2262 G HA3 0.736 4.696 3.960 -0.000 0.000 0.319 2262 G C -0.874 173.866 174.900 -0.267 0.000 1.158 2262 G CA -0.619 44.083 45.100 -0.664 0.000 0.899 2262 G HN 1.010 nan 8.290 nan 0.000 0.502 2263 F N -1.363 118.321 119.950 -0.444 0.000 2.662 2263 F HA 0.684 5.211 4.527 -0.000 0.000 0.312 2263 F C 0.412 176.095 175.800 -0.193 0.000 1.113 2263 F CA -0.617 57.235 58.000 -0.246 0.000 0.951 2263 F CB 1.812 40.697 39.000 -0.192 0.000 1.344 2263 F HN 0.503 nan 8.300 nan 0.000 0.462 2264 S N -1.824 113.861 115.700 -0.024 0.000 2.648 2264 S HA 0.326 4.796 4.470 -0.000 0.000 0.270 2264 S C -0.431 174.229 174.600 0.101 0.000 1.080 2264 S CA -0.285 57.869 58.200 -0.077 0.000 1.159 2264 S CB -0.222 62.923 63.200 -0.092 0.000 1.091 2264 S HN 0.676 nan 8.310 nan 0.000 0.605 2265 E N 1.553 121.844 120.200 0.152 0.000 2.156 2265 E HA 0.633 4.983 4.350 -0.000 0.000 0.279 2265 E C -1.411 175.217 176.600 0.046 0.000 0.965 2265 E CA -0.635 55.813 56.400 0.080 0.000 0.789 2265 E CB 2.084 31.801 29.700 0.027 0.000 1.098 2265 E HN 0.181 nan 8.360 nan 0.000 0.397 2266 V N 4.352 124.238 119.914 -0.047 0.000 2.760 2266 V HA 0.429 4.549 4.120 -0.000 0.000 0.309 2266 V C -0.391 175.487 176.094 -0.359 0.000 1.077 2266 V CA -0.772 61.366 62.300 -0.270 0.000 0.910 2266 V CB 1.817 33.386 31.823 -0.424 0.000 1.008 2266 V HN 0.590 nan 8.190 nan 0.000 0.424 2267 I N 3.699 124.041 120.570 -0.379 0.000 2.377 2267 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 2267 I C -1.194 174.706 176.117 -0.362 0.000 0.987 2267 I CA -0.284 60.868 61.300 -0.247 0.000 1.185 2267 I CB 1.625 39.553 38.000 -0.119 0.000 1.341 2267 I HN 0.447 nan 8.210 nan 0.000 0.455 2268 F N 5.385 125.336 119.950 0.002 0.000 2.375 2268 F HA 0.539 5.066 4.527 0.000 0.000 0.361 2268 F C 0.354 176.155 175.800 0.000 0.000 1.117 2268 F CA -0.584 57.418 58.000 0.003 0.000 1.037 2268 F CB 1.004 40.011 39.000 0.011 0.000 1.192 2268 F HN 0.352 nan 8.300 nan 0.000 0.452 2269 R N 0.000 120.580 120.500 0.134 0.000 2.786 2269 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2269 R CA 0.000 56.150 56.100 0.083 0.000 0.921 2269 R CB 0.000 30.322 30.300 0.037 0.000 0.687 2269 R HN 0.000 nan 8.270 nan 0.000 0.535