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 1puf_1_B DATA FIRST_RESID 233 DATA SEQUENCE ARRKRRNFNK QATEILNEYF YSHLSNPYPS EEAKEELAKK CGITVSQVSN DATA SEQUENCE WFGNKRIRYK KNIGKFQEEA NIY 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 233 A HA 0.000 nan 4.320 nan 0.000 0.000 233 A C 0.000 177.589 177.584 0.008 0.000 0.000 233 A CA 0.000 52.041 52.037 0.006 0.000 0.000 233 A CB 0.000 19.004 19.000 0.006 0.000 0.000 234 R N 0.697 121.201 120.500 0.007 0.000 2.590 234 R HA 0.290 4.649 4.340 0.031 0.000 0.274 234 R C 0.612 176.918 176.300 0.010 0.000 1.061 234 R CA -0.164 55.941 56.100 0.008 0.000 1.081 234 R CB 0.435 30.739 30.300 0.007 0.000 0.984 234 R HN 0.761 nan 8.270 nan 0.000 0.448 235 R N 3.229 123.737 120.500 0.013 0.000 2.491 235 R HA 0.044 4.403 4.340 0.031 0.000 0.283 235 R C -0.703 175.607 176.300 0.016 0.000 1.072 235 R CA 0.184 56.294 56.100 0.017 0.000 1.048 235 R CB 0.613 30.927 30.300 0.022 0.000 0.983 235 R HN 0.502 nan 8.270 nan 0.000 0.450 236 K N 3.088 123.497 120.400 0.015 0.000 2.110 236 K HA 0.195 4.534 4.320 0.031 0.000 0.263 236 K C -0.092 176.515 176.600 0.011 0.000 0.975 236 K CA -0.781 55.512 56.287 0.010 0.000 0.895 236 K CB 1.395 33.900 32.500 0.007 0.000 1.060 236 K HN 0.507 nan 8.250 nan 0.000 0.448 237 R N 2.171 122.671 120.500 -0.001 0.000 2.643 237 R HA 0.138 4.497 4.340 0.031 0.000 0.270 237 R C -0.565 175.722 176.300 -0.022 0.000 1.061 237 R CA 0.371 56.463 56.100 -0.013 0.000 1.107 237 R CB 0.587 30.867 30.300 -0.033 0.000 0.999 237 R HN 0.587 nan 8.270 nan 0.000 0.460 238 R N 2.146 122.622 120.500 -0.039 0.000 2.668 238 R HA 0.255 4.614 4.340 0.031 0.000 0.272 238 R C -1.111 175.115 176.300 -0.125 0.000 1.019 238 R CA -1.126 54.951 56.100 -0.038 0.000 0.894 238 R CB 1.509 31.823 30.300 0.024 0.000 1.228 238 R HN 0.642 nan 8.270 nan 0.000 0.460 239 N N 1.208 119.847 118.700 -0.101 0.000 2.518 239 N HA 0.128 4.887 4.740 0.031 0.000 0.266 239 N C -0.612 174.880 175.510 -0.029 0.000 1.196 239 N CA 0.350 53.311 53.050 -0.148 0.000 0.947 239 N CB 0.259 38.716 38.487 -0.051 0.000 1.098 239 N HN 0.207 nan 8.380 nan 0.000 0.450 240 F N 0.794 120.775 119.950 0.051 0.000 2.459 240 F HA 0.129 4.668 4.527 0.020 0.000 0.346 240 F C 1.481 177.297 175.800 0.027 0.000 1.128 240 F CA -0.625 57.392 58.000 0.030 0.000 1.268 240 F CB -0.201 38.808 39.000 0.015 0.000 1.161 240 F HN 0.348 nan 8.300 nan 0.000 0.583 241 N N 1.501 120.332 118.700 0.218 0.000 2.340 241 N HA -0.023 4.736 4.740 0.031 0.000 0.236 241 N C 1.003 176.580 175.510 0.112 0.000 1.296 241 N CA -0.466 52.656 53.050 0.121 0.000 0.896 241 N CB 0.550 39.082 38.487 0.075 0.000 1.127 241 N HN 0.479 nan 8.380 nan 0.000 0.442 242 K N 0.978 121.431 120.400 0.088 0.000 2.152 242 K HA -0.227 4.112 4.320 0.031 0.000 0.206 242 K C 1.552 178.198 176.600 0.077 0.000 1.048 242 K CA 1.650 57.991 56.287 0.090 0.000 0.933 242 K CB 0.034 32.578 32.500 0.074 0.000 0.721 242 K HN 0.450 nan 8.250 nan 0.000 0.447 243 Q N -0.199 119.631 119.800 0.049 0.000 2.020 243 Q HA -0.002 4.356 4.340 0.031 0.000 0.202 243 Q C 2.127 178.123 176.000 -0.005 0.000 0.982 243 Q CA 2.041 57.859 55.803 0.026 0.000 0.838 243 Q CB -0.564 28.179 28.738 0.009 0.000 0.899 243 Q HN 0.420 nan 8.270 nan 0.000 0.423 244 A N -0.123 122.673 122.820 -0.041 0.000 1.902 244 A HA -0.206 4.133 4.320 0.031 0.000 0.217 244 A C 2.288 179.769 177.584 -0.171 0.000 1.181 244 A CA 2.026 53.974 52.037 -0.149 0.000 0.623 244 A CB -1.083 17.775 19.000 -0.237 0.000 0.818 244 A HN 0.406 nan 8.150 nan 0.000 0.443 245 T N -0.344 114.189 114.554 -0.034 0.000 2.788 245 T HA -0.012 4.357 4.350 0.031 0.000 0.268 245 T C 2.209 176.919 174.700 0.017 0.000 1.044 245 T CA 2.130 64.236 62.100 0.009 0.000 1.139 245 T CB -0.439 68.536 68.868 0.180 0.000 0.867 245 T HN 0.794 nan 8.240 nan 0.000 0.454 246 E N 1.482 121.742 120.200 0.099 0.000 2.072 246 E HA -0.073 4.296 4.350 0.031 0.000 0.191 246 E C 2.078 178.767 176.600 0.148 0.000 0.985 246 E CA 1.152 57.691 56.400 0.231 0.000 0.801 246 E CB -0.700 29.130 29.700 0.217 0.000 0.750 246 E HN 0.421 nan 8.360 nan 0.000 0.452 247 I N 0.558 121.141 120.570 0.022 0.000 2.179 247 I HA -0.188 4.001 4.170 0.031 0.000 0.242 247 I C 2.768 178.841 176.117 -0.074 0.000 1.088 247 I CA 1.154 62.453 61.300 -0.002 0.000 1.357 247 I CB -1.027 36.935 38.000 -0.064 0.000 1.051 247 I HN 0.269 nan 8.210 nan 0.000 0.409 248 L N 0.264 121.282 121.223 -0.342 0.000 2.017 248 L HA -0.210 4.148 4.340 0.031 0.000 0.208 248 L C 2.170 178.780 176.870 -0.432 0.000 1.073 248 L CA 1.620 56.024 54.840 -0.726 0.000 0.745 248 L CB -0.791 40.140 42.059 -1.881 0.000 0.894 248 L HN 0.304 nan 8.230 nan 0.000 0.432 249 N N -0.574 117.978 118.700 -0.245 0.000 2.166 249 N HA -0.201 4.558 4.740 0.031 0.000 0.186 249 N C 2.078 177.571 175.510 -0.028 0.000 1.019 249 N CA 1.197 54.189 53.050 -0.097 0.000 0.856 249 N CB -0.122 38.076 38.487 -0.481 0.000 0.993 249 N HN 0.437 nan 8.380 nan 0.000 0.426 250 E N 1.034 121.272 120.200 0.064 0.000 2.038 250 E HA -0.259 4.110 4.350 0.031 0.000 0.195 250 E C 1.652 178.441 176.600 0.315 0.000 1.000 250 E CA 1.455 58.040 56.400 0.308 0.000 0.803 250 E CB -1.274 28.618 29.700 0.320 0.000 0.750 250 E HN 0.547 nan 8.360 nan 0.000 0.448 251 Y N -0.312 120.112 120.300 0.206 0.000 2.114 251 Y HA -0.076 4.492 4.550 0.029 0.000 0.284 251 Y C 2.251 178.376 175.900 0.375 0.000 1.143 251 Y CA 2.066 60.345 58.100 0.297 0.000 1.135 251 Y CB -0.651 37.948 38.460 0.232 0.000 0.980 251 Y HN 0.298 nan 8.280 nan 0.000 0.499 252 F N -0.241 119.964 119.950 0.425 0.000 2.043 252 F HA -0.356 4.192 4.527 0.035 0.000 0.297 252 F C 1.950 177.690 175.800 -0.100 0.000 1.121 252 F CA 2.194 60.298 58.000 0.173 0.000 1.199 252 F CB -1.102 37.799 39.000 -0.165 0.000 0.968 252 F HN 0.108 nan 8.300 nan 0.000 0.478 253 Y N 0.434 120.817 120.300 0.137 0.000 2.293 253 Y HA -0.165 4.401 4.550 0.027 0.000 0.291 253 Y C 2.907 178.765 175.900 -0.070 0.000 1.137 253 Y CA 1.352 59.436 58.100 -0.027 0.000 1.202 253 Y CB -1.205 37.322 38.460 0.112 0.000 0.990 253 Y HN 0.219 nan 8.280 nan 0.000 0.537 254 S N -1.501 114.250 115.700 0.085 0.000 2.515 254 S HA -0.120 4.368 4.470 0.031 0.000 0.231 254 S C 0.609 174.984 174.600 -0.375 0.000 0.987 254 S CA 1.019 59.151 58.200 -0.114 0.000 0.936 254 S CB -0.545 62.565 63.200 -0.150 0.000 0.766 254 S HN 0.537 nan 8.310 nan 0.000 0.528 255 H N -0.073 118.845 119.070 -0.252 0.000 2.492 255 H HA 0.450 5.024 4.556 0.030 0.000 0.264 255 H C 0.918 176.070 175.328 -0.294 0.000 1.150 255 H CA -0.432 55.461 56.048 -0.258 0.000 0.962 255 H CB 0.357 29.938 29.762 -0.301 0.000 1.766 255 H HN 0.171 nan 8.280 nan 0.000 0.589 256 L N 1.065 122.131 121.223 -0.261 0.000 2.189 256 L HA -0.182 4.177 4.340 0.031 0.000 0.214 256 L C 2.109 178.839 176.870 -0.234 0.000 1.097 256 L CA 1.871 56.470 54.840 -0.402 0.000 0.764 256 L CB -0.325 41.557 42.059 -0.294 0.000 0.900 256 L HN 0.389 nan 8.230 nan 0.000 0.436 257 S N -1.821 113.813 115.700 -0.109 0.000 2.555 257 S HA -0.058 4.431 4.470 0.031 0.000 0.230 257 S C 0.987 175.596 174.600 0.015 0.000 0.978 257 S CA 0.467 58.645 58.200 -0.037 0.000 0.934 257 S CB -0.413 62.777 63.200 -0.016 0.000 0.766 257 S HN 0.655 nan 8.310 nan 0.000 0.533 258 N N 1.077 119.788 118.700 0.020 0.000 3.211 258 N HA 0.121 4.879 4.740 0.031 0.000 0.183 258 N C -3.351 172.239 175.510 0.134 0.000 1.447 258 N CA -0.503 52.648 53.050 0.169 0.000 0.840 258 N CB 1.458 40.052 38.487 0.178 0.000 1.611 258 N HN 0.147 nan 8.380 nan 0.000 0.610 259 P HA 0.177 nan 4.420 nan 0.000 0.225 259 P C -1.163 175.941 177.300 -0.327 0.000 1.813 259 P CA 0.121 63.139 63.100 -0.136 0.000 1.013 259 P CB -1.063 30.447 31.700 -0.317 0.000 1.961 260 Y N 2.933 123.246 120.300 0.021 0.000 2.837 260 Y HA 0.266 4.836 4.550 0.034 0.000 0.356 260 Y C -1.507 174.297 175.900 -0.160 0.000 1.035 260 Y CA -2.485 55.575 58.100 -0.067 0.000 1.165 260 Y CB 0.770 39.216 38.460 -0.023 0.000 1.147 260 Y HN 0.236 nan 8.280 nan 0.000 0.628 261 P HA 0.010 nan 4.420 nan 0.000 0.266 261 P C 0.177 177.360 177.300 -0.194 0.000 1.195 261 P CA 0.210 63.104 63.100 -0.345 0.000 0.768 261 P CB 1.225 32.393 31.700 -0.888 0.000 0.838 262 S N 0.565 116.199 115.700 -0.111 0.000 2.608 262 S HA 0.258 4.747 4.470 0.031 0.000 0.261 262 S C 1.700 176.240 174.600 -0.100 0.000 1.314 262 S CA 0.185 58.343 58.200 -0.070 0.000 0.992 262 S CB 0.024 63.202 63.200 -0.036 0.000 0.935 262 S HN 0.579 nan 8.310 nan 0.000 0.564 263 E N 0.760 120.920 120.200 -0.068 0.000 2.085 263 E HA -0.181 4.188 4.350 0.031 0.000 0.194 263 E C 1.650 178.205 176.600 -0.075 0.000 0.994 263 E CA 1.978 58.337 56.400 -0.068 0.000 0.801 263 E CB -1.475 28.200 29.700 -0.043 0.000 0.743 263 E HN 0.911 nan 8.360 nan 0.000 0.453 264 E N 0.406 120.571 120.200 -0.058 0.000 2.110 264 E HA 0.050 4.419 4.350 0.031 0.000 0.193 264 E C 2.261 178.818 176.600 -0.071 0.000 0.988 264 E CA 1.274 57.643 56.400 -0.051 0.000 0.804 264 E CB -0.356 29.326 29.700 -0.030 0.000 0.745 264 E HN 0.556 nan 8.360 nan 0.000 0.458 265 A N 1.028 123.791 122.820 -0.095 0.000 1.969 265 A HA -0.159 4.180 4.320 0.031 0.000 0.218 265 A C 1.857 179.293 177.584 -0.246 0.000 1.169 265 A CA 1.291 53.242 52.037 -0.142 0.000 0.635 265 A CB -0.215 18.696 19.000 -0.149 0.000 0.810 265 A HN 0.079 nan 8.150 nan 0.000 0.445 266 K N -0.352 119.906 120.400 -0.237 0.000 2.103 266 K HA -0.090 4.249 4.320 0.031 0.000 0.204 266 K C 1.866 178.375 176.600 -0.153 0.000 1.052 266 K CA 1.353 57.498 56.287 -0.237 0.000 0.945 266 K CB -0.103 32.285 32.500 -0.187 0.000 0.722 266 K HN 0.584 nan 8.250 nan 0.000 0.443 267 E N 0.766 120.898 120.200 -0.112 0.000 2.077 267 E HA -0.223 4.146 4.350 0.031 0.000 0.193 267 E C 1.936 178.487 176.600 -0.082 0.000 0.989 267 E CA 1.180 57.531 56.400 -0.081 0.000 0.800 267 E CB 0.100 29.765 29.700 -0.059 0.000 0.746 267 E HN 0.186 nan 8.360 nan 0.000 0.452 268 E N 0.890 121.040 120.200 -0.084 0.000 2.106 268 E HA -0.129 4.240 4.350 0.031 0.000 0.192 268 E C 1.857 178.406 176.600 -0.086 0.000 0.984 268 E CA 0.875 57.235 56.400 -0.067 0.000 0.806 268 E CB -0.133 29.542 29.700 -0.042 0.000 0.750 268 E HN 0.198 nan 8.360 nan 0.000 0.458 269 L N -0.119 121.025 121.223 -0.132 0.000 2.056 269 L HA -0.079 4.280 4.340 0.031 0.000 0.207 269 L C 2.515 179.292 176.870 -0.154 0.000 1.078 269 L CA 1.084 55.833 54.840 -0.152 0.000 0.749 269 L CB -0.588 41.337 42.059 -0.224 0.000 0.901 269 L HN 0.215 nan 8.230 nan 0.000 0.433 270 A N -0.169 122.565 122.820 -0.143 0.000 1.940 270 A HA -0.238 4.101 4.320 0.031 0.000 0.219 270 A C 2.368 179.880 177.584 -0.120 0.000 1.176 270 A CA 1.732 53.687 52.037 -0.138 0.000 0.631 270 A CB -0.357 18.582 19.000 -0.102 0.000 0.814 270 A HN 0.297 nan 8.150 nan 0.000 0.446 271 K N -0.355 119.990 120.400 -0.093 0.000 2.001 271 K HA -0.094 4.244 4.320 0.031 0.000 0.208 271 K C 2.048 178.603 176.600 -0.075 0.000 1.048 271 K CA 1.468 57.712 56.287 -0.072 0.000 0.932 271 K CB -0.203 32.266 32.500 -0.052 0.000 0.715 271 K HN 0.416 nan 8.250 nan 0.000 0.437 272 K N 0.155 120.509 120.400 -0.076 0.000 2.147 272 K HA -0.119 4.220 4.320 0.031 0.000 0.205 272 K C 2.058 178.601 176.600 -0.096 0.000 1.049 272 K CA 1.182 57.428 56.287 -0.068 0.000 0.936 272 K CB -0.063 32.405 32.500 -0.053 0.000 0.722 272 K HN 0.215 nan 8.250 nan 0.000 0.446 273 C N -0.406 118.806 119.300 -0.146 0.000 2.563 273 C HA 0.169 4.648 4.460 0.031 0.000 0.268 273 C C 1.455 176.332 174.990 -0.188 0.000 1.365 273 C CA 0.260 59.157 59.018 -0.202 0.000 1.754 273 C CB -0.490 27.050 27.740 -0.332 0.000 1.932 273 C HN 0.755 nan 8.230 nan 0.000 0.536 274 G N 1.632 110.345 108.800 -0.144 0.000 2.147 274 G HA2 -0.225 3.754 3.960 0.031 0.000 0.244 274 G HA3 -0.225 3.754 3.960 0.031 0.000 0.244 274 G C -0.034 174.789 174.900 -0.129 0.000 1.005 274 G CA 0.651 45.686 45.100 -0.109 0.000 0.713 274 G HN 0.724 nan 8.290 nan 0.000 0.515 275 I N -3.074 117.386 120.570 -0.184 0.000 3.436 275 I HA 0.933 5.122 4.170 0.031 0.000 0.300 275 I C 0.617 176.670 176.117 -0.107 0.000 1.131 275 I CA -0.607 60.586 61.300 -0.179 0.000 1.001 275 I CB 1.637 39.398 38.000 -0.399 0.000 1.305 275 I HN 0.219 nan 8.210 nan 0.000 0.494 276 T N -1.049 113.473 114.554 -0.054 0.000 2.912 276 T HA 0.378 4.747 4.350 0.031 0.000 0.280 276 T C 0.913 175.599 174.700 -0.024 0.000 0.989 276 T CA -0.655 61.430 62.100 -0.026 0.000 0.995 276 T CB 1.774 70.648 68.868 0.010 0.000 1.077 276 T HN 0.418 nan 8.240 nan 0.000 0.531 277 V N 1.402 121.304 119.914 -0.020 0.000 2.427 277 V HA -0.133 4.006 4.120 0.031 0.000 0.248 277 V C 2.976 179.081 176.094 0.019 0.000 1.051 277 V CA 2.139 64.428 62.300 -0.019 0.000 1.048 277 V CB -1.051 30.755 31.823 -0.028 0.000 0.666 277 V HN 1.021 nan 8.190 nan 0.000 0.456 278 S N -0.653 115.067 115.700 0.033 0.000 2.382 278 S HA -0.273 4.215 4.470 0.031 0.000 0.228 278 S C 1.987 176.648 174.600 0.103 0.000 1.027 278 S CA 1.551 59.787 58.200 0.059 0.000 0.991 278 S CB -0.268 62.964 63.200 0.054 0.000 0.823 278 S HN 0.663 nan 8.310 nan 0.000 0.469 279 Q N 0.139 120.008 119.800 0.115 0.000 2.167 279 Q HA -0.040 4.319 4.340 0.031 0.000 0.202 279 Q C 2.222 178.362 176.000 0.233 0.000 0.970 279 Q CA 1.107 57.034 55.803 0.207 0.000 0.855 279 Q CB -0.197 28.678 28.738 0.229 0.000 0.911 279 Q HN 0.371 nan 8.270 nan 0.000 0.438 280 V N 0.216 120.207 119.914 0.128 0.000 2.358 280 V HA -0.230 3.909 4.120 0.031 0.000 0.246 280 V C 2.112 178.412 176.094 0.343 0.000 1.047 280 V CA 1.817 64.233 62.300 0.193 0.000 1.035 280 V CB -0.399 31.453 31.823 0.049 0.000 0.658 280 V HN 0.278 nan 8.190 nan 0.000 0.452 281 S N 0.694 116.514 115.700 0.199 0.000 2.368 281 S HA -0.180 4.308 4.470 0.031 0.000 0.225 281 S C 1.876 176.611 174.600 0.224 0.000 1.030 281 S CA 1.494 59.806 58.200 0.186 0.000 0.999 281 S CB -0.433 62.826 63.200 0.098 0.000 0.844 281 S HN 0.621 nan 8.310 nan 0.000 0.459 282 N N 0.339 119.162 118.700 0.205 0.000 2.120 282 N HA -0.099 4.660 4.740 0.031 0.000 0.188 282 N C 1.245 176.860 175.510 0.175 0.000 1.024 282 N CA 0.971 54.118 53.050 0.161 0.000 0.852 282 N CB -0.519 38.057 38.487 0.148 0.000 1.003 282 N HN 0.568 nan 8.380 nan 0.000 0.424 283 W N 0.928 122.282 121.300 0.089 0.000 2.335 283 W HA -0.096 4.576 4.660 0.020 0.000 0.311 283 W C 1.753 178.157 176.519 -0.192 0.000 1.213 283 W CA 1.208 58.540 57.345 -0.021 0.000 1.274 283 W CB -0.506 28.963 29.460 0.016 0.000 1.148 283 W HN -0.069 nan 8.180 nan 0.000 0.498 284 F N 0.304 120.396 119.950 0.236 0.000 2.146 284 F HA -0.022 4.527 4.527 0.037 0.000 0.298 284 F C 2.613 178.333 175.800 -0.134 0.000 1.096 284 F CA 1.853 59.880 58.000 0.045 0.000 1.275 284 F CB -1.219 37.851 39.000 0.116 0.000 1.008 284 F HN -0.046 nan 8.300 nan 0.000 0.480 285 G N 0.048 108.900 108.800 0.086 0.000 2.459 285 G HA2 -0.283 3.696 3.960 0.031 0.000 0.217 285 G HA3 -0.283 3.696 3.960 0.031 0.000 0.217 285 G C 1.667 176.497 174.900 -0.117 0.000 1.183 285 G CA 1.064 46.173 45.100 0.014 0.000 0.776 285 G HN 0.232 nan 8.290 nan 0.000 0.552 286 N N 0.682 119.267 118.700 -0.192 0.000 2.104 286 N HA -0.102 4.656 4.740 0.031 0.000 0.190 286 N C 2.060 177.291 175.510 -0.464 0.000 1.024 286 N CA 1.427 54.305 53.050 -0.286 0.000 0.853 286 N CB -0.288 38.020 38.487 -0.299 0.000 1.008 286 N HN 0.297 nan 8.380 nan 0.000 0.424 287 K N 1.387 121.314 120.400 -0.789 0.000 2.026 287 K HA 0.032 4.371 4.320 0.031 0.000 0.208 287 K C 2.070 178.256 176.600 -0.691 0.000 1.048 287 K CA 1.021 56.652 56.287 -1.095 0.000 0.929 287 K CB 0.016 31.311 32.500 -2.007 0.000 0.713 287 K HN 0.076 nan 8.250 nan 0.000 0.439 288 R N -0.108 120.177 120.500 -0.359 0.000 2.083 288 R HA -0.141 4.218 4.340 0.031 0.000 0.237 288 R C 2.358 178.629 176.300 -0.048 0.000 1.137 288 R CA 1.665 57.730 56.100 -0.058 0.000 0.951 288 R CB -0.602 29.703 30.300 0.007 0.000 0.851 288 R HN 0.243 nan 8.270 nan 0.000 0.434 289 I N 1.112 121.628 120.570 -0.090 0.000 2.252 289 I HA -0.211 3.978 4.170 0.031 0.000 0.245 289 I C 2.038 178.104 176.117 -0.085 0.000 1.102 289 I CA 1.514 62.781 61.300 -0.055 0.000 1.385 289 I CB -0.076 37.897 38.000 -0.045 0.000 1.064 289 I HN -0.021 nan 8.210 nan 0.000 0.414 290 R N -1.169 119.235 120.500 -0.160 0.000 2.092 290 R HA -0.202 4.157 4.340 0.031 0.000 0.231 290 R C 2.324 178.479 176.300 -0.242 0.000 1.119 290 R CA 1.841 57.862 56.100 -0.133 0.000 0.970 290 R CB -0.671 29.566 30.300 -0.106 0.000 0.864 290 R HN 0.482 nan 8.270 nan 0.000 0.440 291 Y N 1.737 121.660 120.300 -0.629 0.000 2.163 291 Y HA -0.185 4.382 4.550 0.028 0.000 0.288 291 Y C 2.318 178.108 175.900 -0.183 0.000 1.136 291 Y CA 1.516 59.198 58.100 -0.697 0.000 1.147 291 Y CB 0.016 38.127 38.460 -0.582 0.000 0.987 291 Y HN -0.165 nan 8.280 nan 0.000 0.509 292 K N 0.545 120.944 120.400 -0.002 0.000 2.097 292 K HA -0.201 4.138 4.320 0.031 0.000 0.206 292 K C 1.936 178.502 176.600 -0.057 0.000 1.049 292 K CA 1.680 57.973 56.287 0.010 0.000 0.933 292 K CB -0.119 32.424 32.500 0.071 0.000 0.717 292 K HN 0.302 nan 8.250 nan 0.000 0.442 293 K N -0.201 120.170 120.400 -0.048 0.000 2.288 293 K HA -0.033 4.306 4.320 0.031 0.000 0.201 293 K C 0.585 177.177 176.600 -0.014 0.000 1.048 293 K CA 0.503 56.778 56.287 -0.020 0.000 0.956 293 K CB 0.160 32.659 32.500 -0.002 0.000 0.746 293 K HN 0.048 nan 8.250 nan 0.000 0.461 294 N N 0.748 119.437 118.700 -0.020 0.000 2.697 294 N HA 0.063 4.821 4.740 0.031 0.000 0.253 294 N C 0.475 175.984 175.510 -0.003 0.000 1.604 294 N CA 0.003 53.072 53.050 0.032 0.000 0.772 294 N CB 0.440 39.007 38.487 0.132 0.000 1.267 294 N HN -0.122 nan 8.380 nan 0.000 0.510 295 I N -0.089 120.369 120.570 -0.186 0.000 2.151 295 I HA -0.175 4.014 4.170 0.031 0.000 0.243 295 I C 2.421 178.500 176.117 -0.063 0.000 1.080 295 I CA 1.563 62.673 61.300 -0.315 0.000 1.339 295 I CB -1.434 36.441 38.000 -0.208 0.000 1.039 295 I HN 0.356 nan 8.210 nan 0.000 0.409 296 G N 0.821 109.611 108.800 -0.016 0.000 2.446 296 G HA2 -0.352 3.627 3.960 0.031 0.000 0.217 296 G HA3 -0.352 3.627 3.960 0.031 0.000 0.217 296 G C 1.957 176.866 174.900 0.014 0.000 1.168 296 G CA 1.963 47.069 45.100 0.011 0.000 0.771 296 G HN 0.480 nan 8.290 nan 0.000 0.551 297 K N 0.093 120.487 120.400 -0.011 0.000 2.152 297 K HA 0.044 4.383 4.320 0.031 0.000 0.206 297 K C 1.920 178.382 176.600 -0.231 0.000 1.048 297 K CA 1.566 57.769 56.287 -0.139 0.000 0.933 297 K CB -0.802 31.563 32.500 -0.224 0.000 0.721 297 K HN 0.416 nan 8.250 nan 0.000 0.447 298 F N 0.398 120.366 119.950 0.031 0.000 2.692 298 F HA 0.253 4.799 4.527 0.031 0.000 0.303 298 F C 1.178 177.094 175.800 0.194 0.000 1.114 298 F CA -0.488 57.611 58.000 0.165 0.000 1.361 298 F CB 0.293 39.502 39.000 0.348 0.000 1.063 298 F HN 0.188 nan 8.300 nan 0.000 0.550 299 Q N 0.984 120.912 119.800 0.214 0.000 2.382 299 Q HA 0.465 4.824 4.340 0.031 0.000 0.229 299 Q C 1.185 177.243 176.000 0.096 0.000 1.006 299 Q CA 1.304 57.204 55.803 0.162 0.000 0.916 299 Q CB 0.977 29.776 28.738 0.101 0.000 1.235 299 Q HN 0.411 nan 8.270 nan 0.000 0.512 300 E N 0.684 120.924 120.200 0.067 0.000 4.646 300 E HA -0.329 4.040 4.350 0.031 0.000 0.164 300 E C 1.195 177.815 176.600 0.034 0.000 0.971 300 E CA 1.667 58.088 56.400 0.035 0.000 2.508 300 E CB -2.172 nan 29.700 nan 0.000 1.645 300 E HN 0.804 nan 8.360 nan 0.000 0.567 301 E N 0.222 120.464 120.200 0.070 0.000 2.216 301 E HA 0.287 4.656 4.350 0.031 0.000 0.192 301 E C 2.477 179.018 176.600 -0.100 0.000 0.988 301 E CA 1.225 57.688 56.400 0.104 0.000 0.834 301 E CB -0.265 29.567 29.700 0.220 0.000 0.772 301 E HN 1.023 nan 8.360 nan 0.000 0.479 302 A N 1.166 123.887 122.820 -0.165 0.000 1.968 302 A HA -0.139 4.200 4.320 0.031 0.000 0.217 302 A C 1.842 179.335 177.584 -0.152 0.000 1.169 302 A CA 1.139 52.949 52.037 -0.377 0.000 0.638 302 A CB -0.305 18.728 19.000 0.054 0.000 0.812 302 A HN 0.228 nan 8.150 nan 0.000 0.446 303 N N 0.555 119.228 118.700 -0.044 0.000 2.148 303 N HA -0.087 4.672 4.740 0.031 0.000 0.186 303 N C 1.890 177.378 175.510 -0.036 0.000 1.031 303 N CA 1.662 54.702 53.050 -0.017 0.000 0.848 303 N CB -0.576 37.911 38.487 -0.001 0.000 1.005 303 N HN 0.734 nan 8.380 nan 0.000 0.427 304 I N -1.815 118.719 120.570 -0.059 0.000 2.423 304 I HA -0.171 4.018 4.170 0.031 0.000 0.254 304 I C 0.488 176.468 176.117 -0.229 0.000 1.151 304 I CA 1.048 62.263 61.300 -0.142 0.000 1.421 304 I CB -0.401 37.489 38.000 -0.183 0.000 1.079 304 I HN -0.095 nan 8.210 nan 0.000 0.431 305 Y N 0.000 120.248 120.300 -0.086 0.000 2.660 305 Y HA 0.000 4.563 4.550 0.021 0.000 0.201 305 Y CA 0.000 58.078 58.100 -0.038 0.000 1.940 305 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 305 Y HN 0.000 nan 8.280 nan 0.000 0.758