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 1czw_1_B DATA FIRST_RESID 201 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRANLQSLL 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 201 T HA 0.000 nan 4.350 nan 0.000 0.000 201 T C 0.000 174.687 174.700 -0.022 0.000 0.000 201 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 201 T CB 0.000 68.860 68.868 -0.014 0.000 0.000 202 P HA 0.298 nan 4.420 nan 0.000 0.269 202 P C -0.708 176.566 177.300 -0.044 0.000 1.209 202 P CA -0.207 62.876 63.100 -0.028 0.000 0.776 202 P CB 0.557 32.244 31.700 -0.021 0.000 0.876 203 D N 0.841 121.212 120.400 -0.049 0.000 2.443 203 D HA -0.003 4.637 4.640 0.000 0.000 0.239 203 D C 0.967 177.224 176.300 -0.072 0.000 1.136 203 D CA -0.120 53.838 54.000 -0.069 0.000 0.879 203 D CB 0.602 41.364 40.800 -0.064 0.000 1.195 203 D HN 0.384 nan 8.370 nan 0.000 0.443 204 c N 2.456 120.996 118.600 -0.100 0.000 2.378 204 c HA 0.448 5.019 4.570 0.000 0.000 0.389 204 c C 0.236 174.261 174.090 -0.108 0.000 1.394 204 c CA 0.109 56.378 56.329 -0.100 0.000 2.275 204 c CB 0.492 42.926 42.510 -0.126 0.000 2.567 204 c HN 0.424 nan 8.230 nan 0.000 0.556 205 V N 1.001 120.831 119.914 -0.139 0.000 3.048 205 V HA 0.579 4.699 4.120 0.000 0.000 0.303 205 V C -1.332 174.676 176.094 -0.143 0.000 1.214 205 V CA 0.049 62.271 62.300 -0.131 0.000 0.984 205 V CB 2.245 33.982 31.823 -0.143 0.000 1.054 205 V HN 0.448 nan 8.190 nan 0.000 0.430 206 T N 3.976 118.462 114.554 -0.113 0.000 2.886 206 T HA 0.940 5.290 4.350 0.000 0.000 0.292 206 T C -0.156 174.491 174.700 -0.089 0.000 1.012 206 T CA 0.143 62.179 62.100 -0.106 0.000 0.982 206 T CB 1.378 70.196 68.868 -0.083 0.000 1.018 206 T HN 1.601 nan 8.240 nan 0.000 0.451 207 G N 2.050 110.798 108.800 -0.087 0.000 2.327 207 G HA2 0.399 4.359 3.960 0.000 0.000 0.291 207 G HA3 0.399 4.359 3.960 0.000 0.000 0.291 207 G C -1.943 172.922 174.900 -0.059 0.000 1.290 207 G CA -0.931 44.130 45.100 -0.066 0.000 0.857 207 G HN 0.498 nan 8.290 nan 0.000 0.520 208 K N -0.051 120.325 120.400 -0.041 0.000 2.154 208 K HA 0.532 4.853 4.320 0.000 0.000 0.264 208 K C 0.260 176.836 176.600 -0.040 0.000 1.008 208 K CA -0.549 55.723 56.287 -0.024 0.000 0.937 208 K CB 1.872 34.367 32.500 -0.008 0.000 1.002 208 K HN 0.348 nan 8.250 nan 0.000 0.469 209 V N 4.004 123.905 119.914 -0.021 0.000 2.470 209 V HA -0.028 4.092 4.120 0.000 0.000 0.276 209 V C 1.521 177.589 176.094 -0.042 0.000 1.040 209 V CA 0.133 62.408 62.300 -0.042 0.000 1.008 209 V CB 0.572 32.405 31.823 0.016 0.000 0.990 209 V HN 0.610 nan 8.190 nan 0.000 0.477 210 E N 4.145 124.280 120.200 -0.108 0.000 2.076 210 E HA 0.011 4.361 4.350 0.000 0.000 0.190 210 E C 0.044 176.663 176.600 0.032 0.000 0.979 210 E CA 1.223 57.588 56.400 -0.060 0.000 0.807 210 E CB 0.139 29.777 29.700 -0.102 0.000 0.761 210 E HN 0.866 nan 8.360 nan 0.000 0.454 211 Y N -2.390 117.908 120.300 -0.003 0.000 2.677 211 Y HA 0.533 5.083 4.550 0.000 0.000 0.334 211 Y C -0.589 175.287 175.900 -0.040 0.000 1.196 211 Y CA -1.230 56.864 58.100 -0.009 0.000 1.059 211 Y CB 0.813 39.264 38.460 -0.015 0.000 1.315 211 Y HN -0.163 nan 8.280 nan 0.000 0.455 212 T N -0.592 114.076 114.554 0.190 0.000 2.916 212 T HA 0.715 5.065 4.350 0.000 0.000 0.292 212 T C -1.432 173.225 174.700 -0.072 0.000 1.064 212 T CA -1.043 61.008 62.100 -0.081 0.000 1.011 212 T CB 2.467 71.234 68.868 -0.168 0.000 1.152 212 T HN 0.910 nan 8.240 nan 0.000 0.510 213 K N 0.695 120.873 120.400 -0.370 0.000 2.553 213 K HA 0.358 4.678 4.320 0.000 0.000 0.250 213 K C -2.124 174.359 176.600 -0.195 0.000 0.953 213 K CA -0.814 55.386 56.287 -0.145 0.000 0.800 213 K CB 2.220 34.715 32.500 -0.009 0.000 1.243 213 K HN 0.776 nan 8.250 nan 0.000 0.435 214 Y N 4.233 124.519 120.300 -0.023 0.000 2.350 214 Y HA 0.306 4.856 4.550 0.001 0.000 0.340 214 Y C -0.384 175.565 175.900 0.081 0.000 1.006 214 Y CA -0.149 58.048 58.100 0.163 0.000 1.166 214 Y CB 0.730 39.328 38.460 0.228 0.000 1.168 214 Y HN 0.547 nan 8.280 nan 0.000 0.502 215 N N 4.103 122.705 118.700 -0.165 0.000 2.489 215 N HA 0.023 4.763 4.740 0.000 0.000 0.284 215 N C 0.454 175.928 175.510 -0.059 0.000 1.158 215 N CA -0.242 52.756 53.050 -0.086 0.000 0.965 215 N CB 1.313 39.721 38.487 -0.133 0.000 1.195 215 N HN 0.830 nan 8.380 nan 0.000 0.506 216 D N 0.196 120.603 120.400 0.012 0.000 2.190 216 D HA -0.195 4.445 4.640 0.000 0.000 0.200 216 D C 0.390 176.697 176.300 0.012 0.000 0.992 216 D CA 1.327 55.354 54.000 0.044 0.000 0.854 216 D CB 0.065 40.878 40.800 0.021 0.000 0.936 216 D HN 0.599 nan 8.370 nan 0.000 0.462 217 D N -1.001 119.368 120.400 -0.052 0.000 2.325 217 D HA -0.022 4.618 4.640 0.000 0.000 0.234 217 D C -0.085 176.169 176.300 -0.076 0.000 1.122 217 D CA 0.079 54.046 54.000 -0.054 0.000 0.850 217 D CB -0.323 40.428 40.800 -0.080 0.000 0.921 217 D HN 0.170 nan 8.370 nan 0.000 0.513 218 D N -0.223 120.094 120.400 -0.139 0.000 3.059 218 D HA -0.171 4.469 4.640 0.000 0.000 0.220 218 D C 0.166 176.299 176.300 -0.278 0.000 1.169 218 D CA 1.439 55.280 54.000 -0.265 0.000 0.902 218 D CB -2.074 38.718 40.800 -0.015 0.000 1.116 218 D HN 0.580 nan 8.370 nan 0.000 0.417 219 T N -2.437 111.989 114.554 -0.212 0.000 2.824 219 T HA 0.593 4.943 4.350 0.000 0.000 0.277 219 T C -0.136 174.547 174.700 -0.028 0.000 0.975 219 T CA -0.763 61.303 62.100 -0.056 0.000 0.966 219 T CB 1.883 70.765 68.868 0.023 0.000 1.054 219 T HN 0.051 nan 8.240 nan 0.000 0.533 220 F N 0.263 120.176 119.950 -0.061 0.000 2.539 220 F HA 0.513 5.040 4.527 0.000 0.000 0.318 220 F C -0.334 175.543 175.800 0.127 0.000 1.135 220 F CA -0.511 57.484 58.000 -0.008 0.000 0.915 220 F CB 2.042 41.054 39.000 0.020 0.000 1.176 220 F HN 0.732 nan 8.300 nan 0.000 0.440 221 T N 5.205 119.681 114.554 -0.130 0.000 2.902 221 T HA 0.631 4.981 4.350 0.000 0.000 0.283 221 T C -1.267 173.359 174.700 -0.123 0.000 1.009 221 T CA -0.497 61.610 62.100 0.012 0.000 1.051 221 T CB 1.683 70.579 68.868 0.047 0.000 0.999 221 T HN 0.469 nan 8.240 nan 0.000 0.474 222 V N 2.851 122.774 119.914 0.015 0.000 2.841 222 V HA 0.648 4.769 4.120 0.000 0.000 0.310 222 V C -1.091 174.875 176.094 -0.213 0.000 1.090 222 V CA -0.911 61.338 62.300 -0.085 0.000 0.930 222 V CB 1.991 33.850 31.823 0.061 0.000 1.014 222 V HN 0.810 nan 8.190 nan 0.000 0.425 223 K N 4.866 124.994 120.400 -0.453 0.000 2.307 223 K HA 0.776 5.096 4.320 0.000 0.000 0.263 223 K C -1.800 174.600 176.600 -0.334 0.000 0.973 223 K CA -0.467 55.519 56.287 -0.501 0.000 0.846 223 K CB 1.731 33.637 32.500 -0.991 0.000 1.100 223 K HN 0.561 nan 8.250 nan 0.000 0.438 224 V N 4.036 123.809 119.914 -0.235 0.000 2.638 224 V HA 0.508 4.629 4.120 0.000 0.000 0.306 224 V C 0.756 176.764 176.094 -0.143 0.000 1.052 224 V CA 0.103 62.294 62.300 -0.180 0.000 0.885 224 V CB 1.027 32.735 31.823 -0.192 0.000 0.999 224 V HN 1.155 nan 8.190 nan 0.000 0.424 225 G N 4.548 113.283 108.800 -0.109 0.000 2.596 225 G HA2 -0.294 3.667 3.960 0.000 0.000 0.304 225 G HA3 -0.294 3.667 3.960 0.000 0.000 0.304 225 G C 0.452 175.310 174.900 -0.071 0.000 1.189 225 G CA 0.706 45.759 45.100 -0.079 0.000 0.986 225 G HN 1.020 nan 8.290 nan 0.000 0.548 226 D N 0.680 121.045 120.400 -0.059 0.000 2.395 226 D HA 0.220 4.860 4.640 0.000 0.000 0.213 226 D C 0.434 176.711 176.300 -0.039 0.000 1.110 226 D CA 0.289 54.266 54.000 -0.038 0.000 0.835 226 D CB 0.310 41.098 40.800 -0.021 0.000 0.965 226 D HN 0.348 nan 8.370 nan 0.000 0.505 227 K N 0.826 121.185 120.400 -0.069 0.000 2.203 227 K HA 0.378 4.698 4.320 0.000 0.000 0.251 227 K C -0.536 176.016 176.600 -0.081 0.000 0.944 227 K CA -0.490 55.760 56.287 -0.062 0.000 0.829 227 K CB 2.521 34.969 32.500 -0.086 0.000 1.125 227 K HN 0.051 nan 8.250 nan 0.000 0.430 228 E N 3.190 123.371 120.200 -0.032 0.000 2.114 228 E HA 0.255 4.606 4.350 0.000 0.000 0.266 228 E C -0.991 175.635 176.600 0.044 0.000 0.896 228 E CA -0.623 55.770 56.400 -0.012 0.000 0.750 228 E CB 0.720 30.452 29.700 0.053 0.000 1.121 228 E HN 0.158 nan 8.360 nan 0.000 0.413 229 L N 3.986 125.243 121.223 0.058 0.000 2.303 229 L HA 0.609 4.949 4.340 0.000 0.000 0.266 229 L C -0.334 176.762 176.870 0.377 0.000 1.011 229 L CA -0.926 54.014 54.840 0.167 0.000 0.818 229 L CB 0.930 43.025 42.059 0.061 0.000 1.326 229 L HN 0.482 nan 8.230 nan 0.000 0.435 230 F N -1.587 118.511 119.950 0.248 0.000 2.603 230 F HA 0.832 5.359 4.527 0.000 0.000 0.317 230 F C -0.399 175.232 175.800 -0.282 0.000 1.066 230 F CA -0.656 57.391 58.000 0.079 0.000 0.941 230 F CB 2.017 41.018 39.000 0.003 0.000 1.291 230 F HN 0.390 nan 8.300 nan 0.000 0.472 231 T N 0.275 114.607 114.554 -0.370 0.000 2.906 231 T HA 0.349 4.700 4.350 0.000 0.000 0.295 231 T C -0.359 174.279 174.700 -0.104 0.000 1.061 231 T CA -0.491 61.209 62.100 -0.666 0.000 1.000 231 T CB 1.256 69.493 68.868 -1.051 0.000 1.103 231 T HN 0.945 nan 8.240 nan 0.000 0.486 232 N N 1.743 120.376 118.700 -0.112 0.000 2.204 232 N HA 0.123 4.863 4.740 0.000 0.000 0.219 232 N C -0.188 175.293 175.510 -0.049 0.000 1.151 232 N CA -0.766 52.284 53.050 0.001 0.000 0.867 232 N CB 0.445 38.968 38.487 0.060 0.000 1.043 232 N HN 0.080 nan 8.380 nan 0.000 0.516 233 R N 1.303 121.743 120.500 -0.100 0.000 2.220 233 R HA 0.255 4.595 4.340 0.000 0.000 0.340 233 R C 0.854 177.119 176.300 -0.058 0.000 1.076 233 R CA -0.153 55.904 56.100 -0.071 0.000 0.920 233 R CB 0.846 31.099 30.300 -0.078 0.000 1.062 233 R HN 0.242 nan 8.270 nan 0.000 0.469 234 A N 3.612 126.408 122.820 -0.040 0.000 1.948 234 A HA -0.252 4.068 4.320 0.000 0.000 0.220 234 A C 1.565 179.111 177.584 -0.063 0.000 1.177 234 A CA 1.476 53.487 52.037 -0.043 0.000 0.636 234 A CB -0.201 18.790 19.000 -0.014 0.000 0.815 234 A HN 0.575 nan 8.150 nan 0.000 0.449 235 N N -0.044 118.631 118.700 -0.042 0.000 2.272 235 N HA -0.089 4.651 4.740 0.000 0.000 0.185 235 N C 1.383 176.870 175.510 -0.039 0.000 1.014 235 N CA 1.035 54.063 53.050 -0.037 0.000 0.870 235 N CB -0.475 38.004 38.487 -0.015 0.000 0.975 235 N HN 0.551 nan 8.380 nan 0.000 0.433 236 L N 0.754 121.960 121.223 -0.029 0.000 2.395 236 L HA -0.060 4.280 4.340 0.000 0.000 0.218 236 L C 2.112 178.929 176.870 -0.087 0.000 1.130 236 L CA 0.449 55.305 54.840 0.028 0.000 0.826 236 L CB -0.167 41.949 42.059 0.094 0.000 0.941 236 L HN 0.196 nan 8.230 nan 0.000 0.451 237 Q N -0.173 119.443 119.800 -0.307 0.000 2.002 237 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 237 Q C 2.395 178.128 176.000 -0.445 0.000 0.988 237 Q CA 2.159 57.488 55.803 -0.789 0.000 0.843 237 Q CB -0.225 28.066 28.738 -0.745 0.000 0.908 237 Q HN 0.574 nan 8.270 nan 0.000 0.420 238 S N 0.439 116.010 115.700 -0.215 0.000 2.461 238 S HA -0.005 4.465 4.470 0.000 0.000 0.228 238 S C 1.985 176.546 174.600 -0.065 0.000 1.005 238 S CA 0.402 58.539 58.200 -0.105 0.000 0.942 238 S CB -0.338 62.816 63.200 -0.078 0.000 0.776 238 S HN 0.224 nan 8.310 nan 0.000 0.514 239 L N 0.606 121.785 121.223 -0.075 0.000 2.056 239 L HA -0.010 4.330 4.340 0.000 0.000 0.207 239 L C 2.571 179.462 176.870 0.035 0.000 1.078 239 L CA 1.206 55.969 54.840 -0.127 0.000 0.749 239 L CB -0.682 41.269 42.059 -0.181 0.000 0.901 239 L HN 0.301 nan 8.230 nan 0.000 0.433 240 L N -0.769 120.586 121.223 0.219 0.000 2.093 240 L HA -0.204 4.136 4.340 0.000 0.000 0.208 240 L C 2.526 179.577 176.870 0.302 0.000 1.085 240 L CA 0.624 55.694 54.840 0.383 0.000 0.755 240 L CB -0.343 42.018 42.059 0.504 0.000 0.904 240 L HN 0.207 nan 8.230 nan 0.000 0.435 241 L N -0.687 120.689 121.223 0.255 0.000 2.046 241 L HA -0.194 4.147 4.340 0.000 0.000 0.208 241 L C 2.601 179.549 176.870 0.130 0.000 1.077 241 L CA 1.691 56.666 54.840 0.225 0.000 0.747 241 L CB -0.349 41.830 42.059 0.200 0.000 0.896 241 L HN 0.110 nan 8.230 nan 0.000 0.432 242 S N -0.351 115.391 115.700 0.069 0.000 2.382 242 S HA -0.146 4.324 4.470 0.000 0.000 0.228 242 S C 2.100 176.732 174.600 0.054 0.000 1.027 242 S CA 1.013 59.231 58.200 0.030 0.000 0.991 242 S CB -0.585 62.593 63.200 -0.036 0.000 0.823 242 S HN 0.643 nan 8.310 nan 0.000 0.469 243 A N 1.278 124.159 122.820 0.101 0.000 1.933 243 A HA -0.197 4.123 4.320 0.000 0.000 0.218 243 A C 2.120 179.781 177.584 0.128 0.000 1.175 243 A CA 1.698 53.833 52.037 0.162 0.000 0.628 243 A CB -0.634 18.571 19.000 0.342 0.000 0.814 243 A HN 0.568 nan 8.150 nan 0.000 0.444 244 Q N -0.370 119.509 119.800 0.132 0.000 2.046 244 Q HA -0.108 4.233 4.340 0.000 0.000 0.200 244 Q C 1.970 178.018 176.000 0.081 0.000 0.975 244 Q CA 1.589 57.455 55.803 0.105 0.000 0.836 244 Q CB -0.237 28.577 28.738 0.127 0.000 0.896 244 Q HN 0.682 nan 8.270 nan 0.000 0.428 245 I N 0.801 121.418 120.570 0.078 0.000 2.264 245 I HA -0.227 3.944 4.170 0.000 0.000 0.248 245 I C 1.899 178.043 176.117 0.045 0.000 1.111 245 I CA 1.671 63.005 61.300 0.058 0.000 1.382 245 I CB -0.203 37.828 38.000 0.051 0.000 1.060 245 I HN 0.385 nan 8.210 nan 0.000 0.418 246 T N -2.319 112.262 114.554 0.045 0.000 3.145 246 T HA 0.363 4.714 4.350 0.000 0.000 0.255 246 T C 1.273 175.997 174.700 0.039 0.000 1.039 246 T CA 0.186 62.307 62.100 0.036 0.000 0.928 246 T CB 0.340 69.225 68.868 0.027 0.000 1.029 246 T HN 0.495 nan 8.240 nan 0.000 0.554 247 G N 2.100 110.927 108.800 0.045 0.000 2.249 247 G HA2 -0.277 3.684 3.960 0.000 0.000 0.273 247 G HA3 -0.277 3.684 3.960 0.000 0.000 0.273 247 G C 0.031 174.957 174.900 0.043 0.000 1.036 247 G CA 0.345 45.468 45.100 0.039 0.000 0.824 247 G HN 0.609 nan 8.290 nan 0.000 0.504 248 M N 0.087 119.725 119.600 0.064 0.000 2.226 248 M HA 0.308 4.788 4.480 0.000 0.000 0.324 248 M C 0.836 177.168 176.300 0.052 0.000 1.112 248 M CA 0.459 55.803 55.300 0.075 0.000 1.176 248 M CB 0.520 33.202 32.600 0.136 0.000 1.430 248 M HN 0.100 nan 8.290 nan 0.000 0.462 249 T N 2.267 116.843 114.554 0.036 0.000 2.771 249 T HA 0.481 4.832 4.350 0.000 0.000 0.291 249 T C -0.438 174.246 174.700 -0.026 0.000 0.954 249 T CA -0.758 61.341 62.100 -0.002 0.000 1.045 249 T CB 0.436 69.299 68.868 -0.009 0.000 0.917 249 T HN 0.518 nan 8.240 nan 0.000 0.484 250 V N 1.552 121.419 119.914 -0.079 0.000 2.667 250 V HA 0.834 4.954 4.120 0.000 0.000 0.308 250 V C -0.177 175.797 176.094 -0.200 0.000 1.048 250 V CA -0.695 61.495 62.300 -0.183 0.000 0.928 250 V CB 1.974 33.651 31.823 -0.243 0.000 1.004 250 V HN 0.750 nan 8.190 nan 0.000 0.444 251 T N 6.096 120.506 114.554 -0.240 0.000 2.791 251 T HA 0.602 4.952 4.350 0.000 0.000 0.288 251 T C -0.344 174.190 174.700 -0.276 0.000 0.999 251 T CA -0.209 61.765 62.100 -0.210 0.000 0.952 251 T CB 0.822 69.600 68.868 -0.149 0.000 0.938 251 T HN 0.594 nan 8.240 nan 0.000 0.444 252 I N 3.652 124.036 120.570 -0.310 0.000 2.331 252 I HA 0.370 4.541 4.170 0.000 0.000 0.292 252 I C 0.407 176.375 176.117 -0.249 0.000 0.998 252 I CA -0.638 60.421 61.300 -0.402 0.000 1.267 252 I CB 1.122 38.747 38.000 -0.626 0.000 1.386 252 I HN 0.449 nan 8.210 nan 0.000 0.476 253 K N 3.904 124.203 120.400 -0.168 0.000 2.235 253 K HA 0.617 4.937 4.320 0.000 0.000 0.266 253 K C -0.344 176.221 176.600 -0.057 0.000 0.980 253 K CA -0.433 55.796 56.287 -0.097 0.000 0.849 253 K CB 2.090 34.553 32.500 -0.063 0.000 1.098 253 K HN 0.628 nan 8.250 nan 0.000 0.445 254 T N 1.130 115.649 114.554 -0.058 0.000 2.957 254 T HA 0.181 4.531 4.350 0.000 0.000 0.336 254 T C -0.178 174.500 174.700 -0.036 0.000 1.462 254 T CA -0.659 61.420 62.100 -0.035 0.000 1.073 254 T CB 1.141 69.989 68.868 -0.033 0.000 1.319 254 T HN 0.624 nan 8.240 nan 0.000 0.485 255 N N 1.537 120.225 118.700 -0.020 0.000 2.300 255 N HA 0.177 4.918 4.740 0.000 0.000 0.179 255 N C 1.123 176.642 175.510 0.015 0.000 1.016 255 N CA 0.697 53.747 53.050 0.000 0.000 0.876 255 N CB 0.136 38.629 38.487 0.011 0.000 0.979 255 N HN 0.643 nan 8.380 nan 0.000 0.432 256 A N 0.505 123.312 122.820 -0.021 0.000 3.074 256 A HA 0.139 4.459 4.320 0.000 0.000 0.251 256 A C 0.062 177.476 177.584 -0.282 0.000 1.695 256 A CA -0.206 51.789 52.037 -0.070 0.000 1.343 256 A CB -0.849 18.083 19.000 -0.113 0.000 1.078 256 A HN 0.434 nan 8.150 nan 0.000 0.644 257 c N 2.991 121.542 118.600 -0.082 0.000 2.518 257 c HA 0.565 5.135 4.570 0.000 0.000 0.456 257 c C 0.122 174.201 174.090 -0.018 0.000 1.016 257 c CA -0.255 56.017 56.329 -0.095 0.000 1.210 257 c CB -2.565 39.922 42.510 -0.038 0.000 1.542 257 c HN 0.854 nan 8.230 nan 0.000 0.545 258 H N 0.657 119.733 119.070 0.009 0.000 3.014 258 H HA 0.462 5.018 4.556 0.000 0.000 0.337 258 H C -0.764 174.587 175.328 0.037 0.000 1.320 258 H CA -0.933 55.126 56.048 0.018 0.000 1.128 258 H CB -0.167 29.609 29.762 0.024 0.000 1.862 258 H HN 0.125 nan 8.280 nan 0.000 0.536 259 N N 0.367 119.169 118.700 0.170 0.000 2.412 259 N HA 0.284 5.025 4.740 0.000 0.000 0.258 259 N C 1.405 177.043 175.510 0.214 0.000 1.236 259 N CA 2.009 55.139 53.050 0.133 0.000 0.882 259 N CB 0.705 39.262 38.487 0.117 0.000 1.066 259 N HN 1.124 nan 8.380 nan 0.000 0.465 260 G N 0.452 109.355 108.800 0.173 0.000 2.179 260 G HA2 -0.214 3.747 3.960 0.000 0.000 0.260 260 G HA3 -0.214 3.747 3.960 0.000 0.000 0.260 260 G C 0.558 175.644 174.900 0.309 0.000 0.977 260 G CA 0.195 45.448 45.100 0.256 0.000 0.641 260 G HN 0.879 nan 8.290 nan 0.000 0.533 261 G N 0.230 109.006 108.800 -0.041 0.000 2.527 261 G HA2 0.636 4.597 3.960 0.000 0.000 0.248 261 G HA3 0.636 4.597 3.960 0.000 0.000 0.248 261 G C 0.665 175.431 174.900 -0.224 0.000 1.231 261 G CA 0.570 45.509 45.100 -0.268 0.000 0.838 261 G HN 1.201 nan 8.290 nan 0.000 0.570 262 G N -0.649 107.887 108.800 -0.440 0.000 2.451 262 G HA2 0.723 4.683 3.960 0.000 0.000 0.303 262 G HA3 0.723 4.683 3.960 0.000 0.000 0.303 262 G C -0.801 173.870 174.900 -0.382 0.000 1.166 262 G CA -0.614 43.882 45.100 -1.006 0.000 0.884 262 G HN 0.997 nan 8.290 nan 0.000 0.514 263 F N -1.575 118.092 119.950 -0.472 0.000 2.662 263 F HA 0.680 5.207 4.527 0.000 0.000 0.312 263 F C 0.302 175.989 175.800 -0.187 0.000 1.113 263 F CA -0.677 57.168 58.000 -0.259 0.000 0.951 263 F CB 1.909 40.784 39.000 -0.208 0.000 1.344 263 F HN 0.475 nan 8.300 nan 0.000 0.462 264 S N -1.963 113.748 115.700 0.018 0.000 2.800 264 S HA 0.331 4.801 4.470 0.000 0.000 0.266 264 S C -0.646 174.013 174.600 0.099 0.000 1.029 264 S CA -0.372 57.806 58.200 -0.037 0.000 1.302 264 S CB -0.214 62.938 63.200 -0.079 0.000 1.212 264 S HN 0.689 nan 8.310 nan 0.000 0.683 265 E N 1.344 121.643 120.200 0.165 0.000 2.176 265 E HA 0.673 5.023 4.350 0.000 0.000 0.267 265 E C -1.518 175.100 176.600 0.029 0.000 0.893 265 E CA -0.734 55.712 56.400 0.078 0.000 0.761 265 E CB 2.379 32.092 29.700 0.023 0.000 1.133 265 E HN 0.168 nan 8.360 nan 0.000 0.409 266 V N 4.082 123.964 119.914 -0.053 0.000 2.808 266 V HA 0.446 4.566 4.120 0.000 0.000 0.308 266 V C -0.478 175.397 176.094 -0.365 0.000 1.099 266 V CA -0.763 61.366 62.300 -0.285 0.000 0.920 266 V CB 1.890 33.443 31.823 -0.450 0.000 1.014 266 V HN 0.607 nan 8.190 nan 0.000 0.425 267 I N 3.812 124.152 120.570 -0.383 0.000 2.377 267 I HA 0.508 4.678 4.170 0.000 0.000 0.293 267 I C -1.124 174.767 176.117 -0.376 0.000 0.987 267 I CA -0.230 60.921 61.300 -0.247 0.000 1.185 267 I CB 1.466 39.392 38.000 -0.123 0.000 1.341 267 I HN 0.444 nan 8.210 nan 0.000 0.455 268 F N 5.733 125.681 119.950 -0.003 0.000 2.411 268 F HA 0.583 5.110 4.527 0.000 0.000 0.352 268 F C 0.472 176.271 175.800 -0.003 0.000 1.123 268 F CA -0.489 57.510 58.000 -0.001 0.000 1.044 268 F CB 1.149 40.155 39.000 0.009 0.000 1.135 268 F HN 0.371 nan 8.300 nan 0.000 0.461 269 R N 0.000 120.583 120.500 0.139 0.000 2.786 269 R HA 0.000 4.340 4.340 0.000 0.000 0.208 269 R CA 0.000 56.149 56.100 0.081 0.000 0.921 269 R CB 0.000 30.319 30.300 0.032 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535