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 3c01_1_F DATA FIRST_RESID 259 DATA SEQUENCE PTHITIGIYF KPELMPIPMI SVYETNQRAL AVRAYAEKVG VPVIVDIKLA DATA SEQUENCE RSLFKTHRRY DLVSLEEIDE VLRLLVWLEE VENAGKD 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 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P C 0.000 177.148 177.300 -0.254 0.000 1.155 259 P CA 0.000 62.965 63.100 -0.226 0.000 0.800 259 P CB 0.000 31.453 31.700 -0.411 0.000 0.726 260 T N -2.448 111.934 114.554 -0.287 0.000 3.039 260 T HA 0.122 4.472 4.350 0.001 0.000 0.250 260 T C 0.122 174.486 174.700 -0.559 0.000 1.052 260 T CA 1.011 62.867 62.100 -0.408 0.000 1.125 260 T CB -0.315 68.285 68.868 -0.446 0.000 0.908 260 T HN 0.576 nan 8.240 nan 0.000 0.473 261 H N -0.212 118.770 119.070 -0.148 0.000 2.524 261 H HA 0.722 5.279 4.556 0.001 0.000 0.353 261 H C -0.840 174.351 175.328 -0.228 0.000 1.136 261 H CA -0.919 55.038 56.048 -0.152 0.000 1.193 261 H CB 1.878 31.577 29.762 -0.104 0.000 1.558 261 H HN 0.205 nan 8.280 nan 0.000 0.515 262 I N 1.307 121.819 120.570 -0.097 0.000 2.730 262 I HA 0.402 4.573 4.170 0.001 0.000 0.298 262 I C -0.565 175.478 176.117 -0.125 0.000 1.089 262 I CA -0.524 60.642 61.300 -0.224 0.000 1.041 262 I CB 2.630 40.443 38.000 -0.311 0.000 1.235 262 I HN 0.515 nan 8.210 nan 0.000 0.423 263 T N 5.715 120.187 114.554 -0.137 0.000 3.578 263 T HA 0.455 4.805 4.350 0.001 0.000 0.329 263 T C -1.126 173.539 174.700 -0.058 0.000 0.913 263 T CA -0.264 61.796 62.100 -0.066 0.000 1.029 263 T CB 0.568 69.411 68.868 -0.042 0.000 1.045 263 T HN 0.178 nan 8.240 nan 0.000 0.460 264 I N 3.422 123.983 120.570 -0.016 0.000 2.389 264 I HA 0.518 4.689 4.170 0.001 0.000 0.288 264 I C 0.944 177.095 176.117 0.057 0.000 0.999 264 I CA -0.607 60.713 61.300 0.033 0.000 1.129 264 I CB 1.304 39.330 38.000 0.043 0.000 1.288 264 I HN 0.677 nan 8.210 nan 0.000 0.444 265 G N 6.815 115.668 108.800 0.088 0.000 2.400 265 G HA2 0.660 4.621 3.960 0.001 0.000 0.301 265 G HA3 0.660 4.621 3.960 0.001 0.000 0.301 265 G C -0.519 174.455 174.900 0.124 0.000 1.154 265 G CA -0.343 44.821 45.100 0.106 0.000 0.852 265 G HN 0.373 nan 8.290 nan 0.000 0.511 266 I N 1.061 121.710 120.570 0.132 0.000 2.465 266 I HA 0.284 4.454 4.170 0.001 0.000 0.291 266 I C -1.209 175.050 176.117 0.237 0.000 1.014 266 I CA -1.054 60.336 61.300 0.150 0.000 1.093 266 I CB 1.691 39.736 38.000 0.074 0.000 1.267 266 I HN 0.550 nan 8.210 nan 0.000 0.431 267 Y N 6.969 127.352 120.300 0.139 0.000 2.352 267 Y HA 0.608 5.158 4.550 0.001 0.000 0.339 267 Y C -1.567 174.489 175.900 0.261 0.000 0.992 267 Y CA -0.731 57.472 58.100 0.171 0.000 1.100 267 Y CB 1.522 40.073 38.460 0.151 0.000 1.192 267 Y HN 0.424 nan 8.280 nan 0.000 0.458 268 F N 5.972 125.668 119.950 -0.423 0.000 2.588 268 F HA 0.496 5.024 4.527 0.001 0.000 0.318 268 F C -1.647 173.907 175.800 -0.410 0.000 1.155 268 F CA -1.311 56.525 58.000 -0.274 0.000 0.967 268 F CB 1.671 40.605 39.000 -0.110 0.000 1.236 268 F HN 0.415 nan 8.300 nan 0.000 0.455 269 K N 8.088 128.139 120.400 -0.582 0.000 2.842 269 K HA 0.393 4.713 4.320 0.001 0.000 0.176 269 K C -2.103 174.157 176.600 -0.567 0.000 1.080 269 K CA -1.957 54.010 56.287 -0.535 0.000 0.954 269 K CB 1.040 33.343 32.500 -0.328 0.000 1.203 269 K HN 0.205 nan 8.250 nan 0.000 0.611 270 P HA -0.211 nan 4.420 nan 0.000 0.216 270 P C 0.486 177.595 177.300 -0.318 0.000 1.150 270 P CA 1.278 63.940 63.100 -0.730 0.000 0.837 270 P CB 0.473 31.697 31.700 -0.793 0.000 0.786 271 E N -0.867 119.177 120.200 -0.261 0.000 2.160 271 E HA -0.155 4.196 4.350 0.001 0.000 0.195 271 E C 1.906 178.443 176.600 -0.106 0.000 0.991 271 E CA 0.855 57.168 56.400 -0.144 0.000 0.810 271 E CB -0.324 29.307 29.700 -0.116 0.000 0.742 271 E HN 0.171 nan 8.360 nan 0.000 0.466 272 L N -0.480 120.674 121.223 -0.115 0.000 2.145 272 L HA 0.107 4.447 4.340 0.001 0.000 0.201 272 L C 0.876 177.722 176.870 -0.041 0.000 1.075 272 L CA 1.150 55.955 54.840 -0.058 0.000 0.773 272 L CB -0.062 41.977 42.059 -0.032 0.000 0.936 272 L HN 0.151 nan 8.230 nan 0.000 0.451 273 M N -4.003 115.559 119.600 -0.062 0.000 2.755 273 M HA 0.378 4.859 4.480 0.001 0.000 0.276 273 M C -2.542 173.774 176.300 0.027 0.000 1.129 273 M CA -0.844 54.454 55.300 -0.004 0.000 0.832 273 M CB 1.482 34.106 32.600 0.039 0.000 1.700 273 M HN -0.315 nan 8.290 nan 0.000 0.518 274 P HA 0.326 nan 4.420 nan 0.000 0.267 274 P C -0.406 177.117 177.300 0.372 0.000 1.289 274 P CA 0.493 63.737 63.100 0.240 0.000 0.866 274 P CB 0.145 31.939 31.700 0.156 0.000 1.309 275 I N 2.162 122.892 120.570 0.266 0.000 2.331 275 I HA 0.296 4.467 4.170 0.001 0.000 0.292 275 I C -2.201 174.098 176.117 0.304 0.000 0.998 275 I CA -2.741 58.694 61.300 0.225 0.000 1.267 275 I CB 1.062 39.149 38.000 0.146 0.000 1.386 275 I HN -0.214 nan 8.210 nan 0.000 0.476 276 P HA 0.317 nan 4.420 nan 0.000 0.274 276 P C -0.930 176.493 177.300 0.206 0.000 1.256 276 P CA -0.537 62.697 63.100 0.224 0.000 0.795 276 P CB 0.703 32.380 31.700 -0.040 0.000 1.038 277 M N -1.117 118.638 119.600 0.259 0.000 2.593 277 M HA 0.549 5.030 4.480 0.001 0.000 0.290 277 M C -1.017 175.409 176.300 0.210 0.000 1.244 277 M CA -1.131 54.305 55.300 0.226 0.000 0.857 277 M CB 1.446 34.193 32.600 0.246 0.000 1.738 277 M HN -0.134 nan 8.290 nan 0.000 0.461 278 I N 3.175 123.845 120.570 0.168 0.000 2.494 278 I HA 0.091 4.261 4.170 0.001 0.000 0.289 278 I C 1.122 177.342 176.117 0.172 0.000 1.106 278 I CA 0.307 61.694 61.300 0.146 0.000 1.369 278 I CB 0.302 38.378 38.000 0.126 0.000 1.410 278 I HN 1.054 nan 8.210 nan 0.000 0.523 279 S N 5.188 120.998 115.700 0.184 0.000 2.483 279 S HA 0.207 4.678 4.470 0.001 0.000 0.221 279 S C 0.561 175.234 174.600 0.122 0.000 1.030 279 S CA -0.132 58.189 58.200 0.201 0.000 0.925 279 S CB 0.407 63.747 63.200 0.232 0.000 0.795 279 S HN 0.328 nan 8.310 nan 0.000 0.511 280 V N 1.057 121.033 119.914 0.104 0.000 2.760 280 V HA 0.576 4.696 4.120 0.001 0.000 0.309 280 V C -1.840 174.339 176.094 0.142 0.000 1.077 280 V CA -0.871 61.480 62.300 0.085 0.000 0.910 280 V CB 1.853 33.732 31.823 0.094 0.000 1.008 280 V HN 0.453 nan 8.190 nan 0.000 0.424 281 Y N 3.521 123.801 120.300 -0.032 0.000 2.294 281 Y HA 0.623 5.174 4.550 0.001 0.000 0.329 281 Y C -0.567 175.354 175.900 0.035 0.000 1.135 281 Y CA -0.152 57.957 58.100 0.015 0.000 1.213 281 Y CB 0.943 39.392 38.460 -0.019 0.000 1.141 281 Y HN 0.685 nan 8.280 nan 0.000 0.446 282 E N 2.579 122.713 120.200 -0.111 0.000 2.458 282 E HA 0.572 4.922 4.350 0.001 0.000 0.278 282 E C -1.355 175.151 176.600 -0.157 0.000 1.004 282 E CA -0.925 55.437 56.400 -0.064 0.000 0.823 282 E CB 2.528 32.221 29.700 -0.011 0.000 1.396 282 E HN 0.442 nan 8.360 nan 0.000 0.463 283 T N 0.782 115.277 114.554 -0.098 0.000 2.894 283 T HA 0.365 4.716 4.350 0.001 0.000 0.309 283 T C -0.036 174.632 174.700 -0.053 0.000 1.208 283 T CA -0.431 61.588 62.100 -0.135 0.000 1.016 283 T CB 0.980 69.776 68.868 -0.120 0.000 1.192 283 T HN 0.542 nan 8.240 nan 0.000 0.491 284 N N 1.207 119.885 118.700 -0.038 0.000 1.129 284 N HA -0.228 4.513 4.740 0.001 0.000 0.117 284 N C 1.284 176.835 175.510 0.068 0.000 0.722 284 N CA 1.145 54.219 53.050 0.040 0.000 0.850 284 N CB -0.730 37.752 38.487 -0.007 0.000 1.124 284 N HN 0.638 nan 8.380 nan 0.000 0.607 285 Q N 1.326 121.154 119.800 0.046 0.000 2.152 285 Q HA -0.111 4.230 4.340 0.001 0.000 0.206 285 Q C 2.069 178.073 176.000 0.007 0.000 0.985 285 Q CA 1.792 57.612 55.803 0.028 0.000 0.863 285 Q CB -0.272 28.478 28.738 0.019 0.000 0.904 285 Q HN 0.537 nan 8.270 nan 0.000 0.422 286 R N -0.040 120.463 120.500 0.005 0.000 2.115 286 R HA 0.086 4.427 4.340 0.001 0.000 0.226 286 R C 2.238 178.533 176.300 -0.008 0.000 1.100 286 R CA 0.902 57.001 56.100 -0.001 0.000 0.980 286 R CB -0.480 29.822 30.300 0.003 0.000 0.875 286 R HN 0.153 nan 8.270 nan 0.000 0.445 287 A N 2.369 125.180 122.820 -0.016 0.000 1.883 287 A HA -0.141 4.180 4.320 0.001 0.000 0.217 287 A C 2.298 179.857 177.584 -0.041 0.000 1.186 287 A CA 1.258 53.278 52.037 -0.028 0.000 0.624 287 A CB -0.638 18.348 19.000 -0.023 0.000 0.822 287 A HN 0.183 nan 8.150 nan 0.000 0.444 288 L N -0.935 120.249 121.223 -0.067 0.000 2.083 288 L HA -0.211 4.130 4.340 0.001 0.000 0.209 288 L C 3.074 179.920 176.870 -0.039 0.000 1.083 288 L CA 1.051 55.829 54.840 -0.103 0.000 0.752 288 L CB -0.558 41.417 42.059 -0.139 0.000 0.899 288 L HN 0.464 nan 8.230 nan 0.000 0.433 289 A N -0.478 122.334 122.820 -0.012 0.000 1.930 289 A HA -0.121 4.200 4.320 0.001 0.000 0.217 289 A C 2.334 179.952 177.584 0.058 0.000 1.175 289 A CA 1.447 53.496 52.037 0.019 0.000 0.627 289 A CB -0.675 18.331 19.000 0.010 0.000 0.815 289 A HN 0.194 nan 8.150 nan 0.000 0.443 290 V N -0.144 119.795 119.914 0.042 0.000 2.343 290 V HA -0.264 3.857 4.120 0.001 0.000 0.247 290 V C 2.640 178.784 176.094 0.084 0.000 1.051 290 V CA 2.250 64.597 62.300 0.077 0.000 1.036 290 V CB -0.763 31.087 31.823 0.046 0.000 0.654 290 V HN 0.533 nan 8.190 nan 0.000 0.451 291 R N -0.082 120.437 120.500 0.031 0.000 2.073 291 R HA -0.135 4.206 4.340 0.001 0.000 0.234 291 R C 2.453 178.768 176.300 0.024 0.000 1.134 291 R CA 1.593 57.701 56.100 0.013 0.000 0.952 291 R CB -0.625 29.658 30.300 -0.029 0.000 0.850 291 R HN 0.532 nan 8.270 nan 0.000 0.433 292 A N 0.016 122.855 122.820 0.032 0.000 1.902 292 A HA -0.222 4.098 4.320 0.001 0.000 0.217 292 A C 1.987 179.607 177.584 0.059 0.000 1.181 292 A CA 1.266 53.323 52.037 0.034 0.000 0.623 292 A CB -0.701 18.322 19.000 0.038 0.000 0.818 292 A HN 0.452 nan 8.150 nan 0.000 0.443 293 Y N 0.416 120.714 120.300 -0.003 0.000 2.163 293 Y HA -0.009 4.542 4.550 0.001 0.000 0.288 293 Y C 2.709 178.616 175.900 0.012 0.000 1.136 293 Y CA 1.039 59.143 58.100 0.006 0.000 1.147 293 Y CB -0.552 37.915 38.460 0.011 0.000 0.987 293 Y HN 0.313 nan 8.280 nan 0.000 0.509 294 A N 0.300 123.136 122.820 0.026 0.000 1.892 294 A HA -0.271 4.049 4.320 0.001 0.000 0.218 294 A C 2.068 179.596 177.584 -0.092 0.000 1.188 294 A CA 2.186 54.205 52.037 -0.030 0.000 0.631 294 A CB -0.810 18.214 19.000 0.040 0.000 0.822 294 A HN 0.639 nan 8.150 nan 0.000 0.447 295 E N -0.677 119.484 120.200 -0.066 0.000 2.077 295 E HA -0.214 4.137 4.350 0.001 0.000 0.193 295 E C 2.097 178.636 176.600 -0.102 0.000 0.989 295 E CA 1.402 57.765 56.400 -0.063 0.000 0.800 295 E CB -0.143 29.535 29.700 -0.036 0.000 0.746 295 E HN 0.683 nan 8.360 nan 0.000 0.452 296 K N 0.643 120.948 120.400 -0.158 0.000 2.211 296 K HA -0.089 4.231 4.320 0.001 0.000 0.203 296 K C 1.547 178.013 176.600 -0.224 0.000 1.050 296 K CA 0.823 57.000 56.287 -0.183 0.000 0.945 296 K CB 0.281 32.651 32.500 -0.217 0.000 0.732 296 K HN -0.009 nan 8.250 nan 0.000 0.451 297 V N -0.106 119.631 119.914 -0.294 0.000 3.578 297 V HA 0.170 4.291 4.120 0.001 0.000 0.290 297 V C 0.601 176.621 176.094 -0.123 0.000 1.376 297 V CA 0.695 62.848 62.300 -0.246 0.000 1.083 297 V CB 0.675 32.262 31.823 -0.394 0.000 0.911 297 V HN 0.622 nan 8.190 nan 0.000 0.433 298 G N 0.703 109.445 108.800 -0.097 0.000 2.160 298 G HA2 -0.200 3.761 3.960 0.001 0.000 0.244 298 G HA3 -0.200 3.761 3.960 0.001 0.000 0.244 298 G C 0.106 174.989 174.900 -0.028 0.000 1.022 298 G CA 0.278 45.347 45.100 -0.051 0.000 0.741 298 G HN 0.417 nan 8.290 nan 0.000 0.508 299 V N 1.768 121.668 119.914 -0.023 0.000 2.406 299 V HA 0.434 4.555 4.120 0.001 0.000 0.272 299 V C -1.337 174.768 176.094 0.019 0.000 1.043 299 V CA -1.465 60.842 62.300 0.012 0.000 0.915 299 V CB 1.441 33.284 31.823 0.034 0.000 0.988 299 V HN 0.198 nan 8.190 nan 0.000 0.466 300 P HA 0.181 nan 4.420 nan 0.000 0.268 300 P C -0.782 176.547 177.300 0.049 0.000 1.204 300 P CA -0.040 63.083 63.100 0.038 0.000 0.768 300 P CB 0.561 32.291 31.700 0.050 0.000 0.842 301 V N 5.101 125.040 119.914 0.042 0.000 2.370 301 V HA 0.366 4.486 4.120 0.001 0.000 0.283 301 V C 0.334 176.458 176.094 0.051 0.000 1.023 301 V CA -0.335 61.989 62.300 0.040 0.000 0.857 301 V CB 0.993 32.829 31.823 0.022 0.000 0.985 301 V HN 0.380 nan 8.190 nan 0.000 0.443 302 I N 4.810 125.412 120.570 0.053 0.000 2.389 302 I HA 0.345 4.516 4.170 0.001 0.000 0.288 302 I C -0.179 175.947 176.117 0.014 0.000 0.999 302 I CA -0.645 60.685 61.300 0.051 0.000 1.129 302 I CB 2.124 40.169 38.000 0.075 0.000 1.288 302 I HN 0.308 nan 8.210 nan 0.000 0.444 303 V N 5.261 125.177 119.914 0.003 0.000 2.370 303 V HA 0.121 4.242 4.120 0.001 0.000 0.257 303 V C -0.052 176.022 176.094 -0.034 0.000 1.064 303 V CA 0.029 62.322 62.300 -0.013 0.000 0.975 303 V CB 0.176 31.994 31.823 -0.008 0.000 1.067 303 V HN 0.643 nan 8.190 nan 0.000 0.485 304 D N 4.762 125.138 120.400 -0.040 0.000 2.446 304 D HA 0.352 4.993 4.640 0.001 0.000 0.251 304 D C 0.922 177.199 176.300 -0.038 0.000 1.137 304 D CA -0.375 53.592 54.000 -0.055 0.000 0.890 304 D CB 1.314 42.069 40.800 -0.075 0.000 1.071 304 D HN 0.364 nan 8.370 nan 0.000 0.528 305 I N 2.314 122.864 120.570 -0.034 0.000 2.142 305 I HA -0.261 3.910 4.170 0.001 0.000 0.240 305 I C 2.457 178.562 176.117 -0.020 0.000 1.078 305 I CA 0.908 62.192 61.300 -0.027 0.000 1.343 305 I CB 0.059 38.044 38.000 -0.025 0.000 1.046 305 I HN 0.259 nan 8.210 nan 0.000 0.405 306 K N 0.320 120.707 120.400 -0.021 0.000 2.057 306 K HA -0.213 4.108 4.320 0.001 0.000 0.207 306 K C 2.125 178.725 176.600 -0.001 0.000 1.049 306 K CA 1.402 57.684 56.287 -0.010 0.000 0.931 306 K CB -0.258 32.232 32.500 -0.017 0.000 0.714 306 K HN 0.135 nan 8.250 nan 0.000 0.440 307 L N 0.781 121.995 121.223 -0.015 0.000 2.056 307 L HA -0.072 4.269 4.340 0.001 0.000 0.207 307 L C 2.141 179.015 176.870 0.007 0.000 1.078 307 L CA 1.673 56.506 54.840 -0.012 0.000 0.749 307 L CB -0.538 41.499 42.059 -0.036 0.000 0.901 307 L HN 0.090 nan 8.230 nan 0.000 0.433 308 A N -0.253 122.568 122.820 0.001 0.000 1.908 308 A HA -0.251 4.070 4.320 0.001 0.000 0.218 308 A C 2.444 180.061 177.584 0.055 0.000 1.181 308 A CA 2.029 54.072 52.037 0.009 0.000 0.627 308 A CB -0.563 18.425 19.000 -0.021 0.000 0.818 308 A HN 0.496 nan 8.150 nan 0.000 0.445 309 R N -0.009 120.520 120.500 0.049 0.000 2.075 309 R HA -0.100 4.241 4.340 0.001 0.000 0.232 309 R C 2.681 179.080 176.300 0.165 0.000 1.126 309 R CA 1.736 57.898 56.100 0.103 0.000 0.963 309 R CB -0.299 30.035 30.300 0.057 0.000 0.858 309 R HN 0.731 nan 8.270 nan 0.000 0.435 310 S N 0.612 116.378 115.700 0.110 0.000 2.395 310 S HA -0.024 4.446 4.470 0.001 0.000 0.225 310 S C 2.028 176.726 174.600 0.162 0.000 1.027 310 S CA 0.622 58.892 58.200 0.116 0.000 0.965 310 S CB -0.352 62.894 63.200 0.077 0.000 0.812 310 S HN 0.186 nan 8.310 nan 0.000 0.482 311 L N -0.095 121.211 121.223 0.138 0.000 2.131 311 L HA -0.001 4.340 4.340 0.001 0.000 0.210 311 L C 2.483 179.527 176.870 0.290 0.000 1.092 311 L CA 1.585 56.517 54.840 0.152 0.000 0.759 311 L CB -0.623 41.430 42.059 -0.010 0.000 0.903 311 L HN 0.327 nan 8.230 nan 0.000 0.435 312 F N 0.877 120.898 119.950 0.119 0.000 2.163 312 F HA -0.161 4.366 4.527 0.001 0.000 0.297 312 F C 2.511 178.434 175.800 0.205 0.000 1.094 312 F CA 1.482 59.560 58.000 0.130 0.000 1.290 312 F CB -0.148 38.822 39.000 -0.051 0.000 1.017 312 F HN -0.175 nan 8.300 nan 0.000 0.483 313 K N -0.652 119.774 120.400 0.043 0.000 2.057 313 K HA -0.155 4.165 4.320 0.001 0.000 0.207 313 K C 1.719 178.268 176.600 -0.085 0.000 1.049 313 K CA 1.942 58.186 56.287 -0.072 0.000 0.931 313 K CB -0.293 32.242 32.500 0.058 0.000 0.714 313 K HN 0.484 nan 8.250 nan 0.000 0.440 314 T N -2.776 111.796 114.554 0.031 0.000 3.044 314 T HA 0.135 4.486 4.350 0.001 0.000 0.260 314 T C 0.110 174.703 174.700 -0.178 0.000 1.019 314 T CA -0.409 61.666 62.100 -0.041 0.000 0.921 314 T CB 0.062 68.921 68.868 -0.016 0.000 1.053 314 T HN 0.030 nan 8.240 nan 0.000 0.533 315 H N 0.051 119.105 119.070 -0.026 0.000 2.812 315 H HA 0.925 5.482 4.556 0.001 0.000 0.355 315 H C -0.427 174.784 175.328 -0.194 0.000 1.207 315 H CA -0.879 55.141 56.048 -0.047 0.000 1.217 315 H CB 1.521 31.305 29.762 0.036 0.000 1.874 315 H HN 0.052 nan 8.280 nan 0.000 0.581 316 R N -0.564 119.824 120.500 -0.186 0.000 2.817 316 R HA 0.388 4.729 4.340 0.001 0.000 0.268 316 R C -0.981 175.034 176.300 -0.475 0.000 1.027 316 R CA -1.037 54.700 56.100 -0.606 0.000 0.928 316 R CB 1.751 31.816 30.300 -0.392 0.000 1.228 316 R HN 0.596 nan 8.270 nan 0.000 0.469 317 R N 1.764 121.889 120.500 -0.625 0.000 2.585 317 R HA -0.027 4.314 4.340 0.001 0.000 0.275 317 R C -0.472 175.639 176.300 -0.315 0.000 1.018 317 R CA 0.786 56.595 56.100 -0.485 0.000 1.072 317 R CB 0.130 30.047 30.300 -0.638 0.000 0.953 317 R HN 0.719 nan 8.270 nan 0.000 0.419 318 Y N -0.707 119.588 120.300 -0.007 0.000 4.929 318 Y HA -0.298 4.253 4.550 0.001 0.000 0.253 318 Y C -0.158 175.752 175.900 0.015 0.000 0.946 318 Y CA 0.676 58.775 58.100 -0.002 0.000 1.905 318 Y CB -2.139 36.305 38.460 -0.026 0.000 1.400 318 Y HN 0.695 nan 8.280 nan 0.000 0.531 319 D N 1.036 121.520 120.400 0.141 0.000 2.382 319 D HA 0.281 4.922 4.640 0.001 0.000 0.240 319 D C 0.606 177.010 176.300 0.174 0.000 1.146 319 D CA -0.244 53.834 54.000 0.131 0.000 0.897 319 D CB 0.662 41.534 40.800 0.120 0.000 1.197 319 D HN -0.056 nan 8.370 nan 0.000 0.432 320 L N 1.503 122.817 121.223 0.150 0.000 2.461 320 L HA 0.036 4.377 4.340 0.001 0.000 0.272 320 L C 0.116 177.115 176.870 0.215 0.000 1.197 320 L CA -0.029 54.906 54.840 0.159 0.000 0.836 320 L CB 0.730 42.860 42.059 0.119 0.000 1.105 320 L HN 0.124 nan 8.230 nan 0.000 0.477 321 V N 3.237 123.260 119.914 0.181 0.000 2.521 321 V HA 0.175 4.296 4.120 0.001 0.000 0.286 321 V C 0.702 176.944 176.094 0.247 0.000 1.034 321 V CA -0.368 62.053 62.300 0.203 0.000 1.045 321 V CB 0.904 32.739 31.823 0.020 0.000 0.974 321 V HN 1.012 nan 8.190 nan 0.000 0.480 322 S N 5.280 121.228 115.700 0.413 0.000 2.608 322 S HA 0.254 4.725 4.470 0.001 0.000 0.261 322 S C 1.000 175.667 174.600 0.112 0.000 1.314 322 S CA -0.589 57.713 58.200 0.169 0.000 0.992 322 S CB 0.643 63.881 63.200 0.064 0.000 0.935 322 S HN 0.366 nan 8.310 nan 0.000 0.564 323 L N 1.090 122.350 121.223 0.062 0.000 2.081 323 L HA -0.069 4.271 4.340 0.001 0.000 0.212 323 L C 2.734 179.630 176.870 0.043 0.000 1.080 323 L CA 1.824 56.690 54.840 0.044 0.000 0.754 323 L CB -1.388 40.688 42.059 0.028 0.000 0.893 323 L HN 0.830 nan 8.230 nan 0.000 0.433 324 E N -0.961 119.269 120.200 0.050 0.000 2.150 324 E HA -0.213 4.138 4.350 0.001 0.000 0.193 324 E C 1.474 178.106 176.600 0.054 0.000 0.985 324 E CA 1.057 57.484 56.400 0.045 0.000 0.814 324 E CB 0.142 29.866 29.700 0.041 0.000 0.752 324 E HN 0.421 nan 8.360 nan 0.000 0.466 325 E N -0.383 119.866 120.200 0.082 0.000 2.526 325 E HA 0.038 4.388 4.350 0.001 0.000 0.208 325 E C 1.249 177.856 176.600 0.012 0.000 0.997 325 E CA -0.200 56.232 56.400 0.052 0.000 0.961 325 E CB 0.359 30.104 29.700 0.075 0.000 1.030 325 E HN 0.076 nan 8.360 nan 0.000 0.483 326 I N 1.117 121.700 120.570 0.021 0.000 2.179 326 I HA -0.235 3.935 4.170 0.001 0.000 0.242 326 I C 1.180 177.279 176.117 -0.030 0.000 1.088 326 I CA 1.635 62.931 61.300 -0.006 0.000 1.357 326 I CB -0.033 37.976 38.000 0.016 0.000 1.051 326 I HN 0.000 nan 8.210 nan 0.000 0.409 327 D N 0.274 120.666 120.400 -0.015 0.000 2.123 327 D HA -0.248 4.393 4.640 0.001 0.000 0.196 327 D C 2.135 178.414 176.300 -0.035 0.000 0.992 327 D CA 1.456 55.444 54.000 -0.020 0.000 0.833 327 D CB -0.205 40.590 40.800 -0.008 0.000 0.954 327 D HN 0.546 nan 8.370 nan 0.000 0.455 328 E N 0.030 120.209 120.200 -0.035 0.000 2.106 328 E HA -0.115 4.235 4.350 0.001 0.000 0.192 328 E C 1.973 178.534 176.600 -0.066 0.000 0.984 328 E CA 0.547 56.919 56.400 -0.048 0.000 0.806 328 E CB 0.239 29.913 29.700 -0.042 0.000 0.750 328 E HN 0.024 nan 8.360 nan 0.000 0.458 329 V N 0.843 120.710 119.914 -0.077 0.000 2.379 329 V HA -0.212 3.909 4.120 0.001 0.000 0.245 329 V C 2.255 178.263 176.094 -0.143 0.000 1.044 329 V CA 0.913 63.149 62.300 -0.107 0.000 1.036 329 V CB -0.326 31.424 31.823 -0.121 0.000 0.664 329 V HN 0.300 nan 8.190 nan 0.000 0.453 330 L N -0.132 120.998 121.223 -0.155 0.000 2.042 330 L HA -0.147 4.194 4.340 0.001 0.000 0.210 330 L C 2.523 179.348 176.870 -0.076 0.000 1.076 330 L CA 1.828 56.564 54.840 -0.173 0.000 0.749 330 L CB -1.119 40.870 42.059 -0.117 0.000 0.893 330 L HN 0.236 nan 8.230 nan 0.000 0.432 331 R N -1.082 119.392 120.500 -0.043 0.000 2.091 331 R HA -0.180 4.161 4.340 0.001 0.000 0.238 331 R C 2.331 178.650 176.300 0.032 0.000 1.136 331 R CA 1.266 57.364 56.100 -0.004 0.000 0.959 331 R CB -0.383 29.901 30.300 -0.026 0.000 0.856 331 R HN 0.313 nan 8.270 nan 0.000 0.437 332 L N 0.333 121.551 121.223 -0.008 0.000 2.046 332 L HA -0.219 4.121 4.340 0.001 0.000 0.208 332 L C 1.928 178.893 176.870 0.158 0.000 1.077 332 L CA 1.064 55.931 54.840 0.045 0.000 0.747 332 L CB -0.160 41.889 42.059 -0.017 0.000 0.896 332 L HN 0.230 nan 8.230 nan 0.000 0.432 333 L N -0.899 120.348 121.223 0.039 0.000 2.056 333 L HA -0.173 4.167 4.340 0.001 0.000 0.207 333 L C 2.474 179.411 176.870 0.111 0.000 1.078 333 L CA 1.380 56.243 54.840 0.038 0.000 0.749 333 L CB -1.125 40.841 42.059 -0.155 0.000 0.901 333 L HN 0.040 nan 8.230 nan 0.000 0.433 334 V N -1.763 118.214 119.914 0.106 0.000 2.490 334 V HA -0.303 3.818 4.120 0.001 0.000 0.250 334 V C 2.137 178.329 176.094 0.164 0.000 1.061 334 V CA 1.710 64.083 62.300 0.123 0.000 1.064 334 V CB -0.642 31.242 31.823 0.102 0.000 0.670 334 V HN 0.679 nan 8.190 nan 0.000 0.461 335 W N -0.046 121.252 121.300 -0.003 0.000 2.443 335 W HA -0.059 4.601 4.660 0.001 0.000 0.296 335 W C 2.057 178.577 176.519 0.002 0.000 1.202 335 W CA 0.978 58.322 57.345 -0.001 0.000 1.312 335 W CB -0.217 29.238 29.460 -0.007 0.000 1.120 335 W HN 0.181 nan 8.180 nan 0.000 0.536 336 L N 1.684 123.003 121.223 0.160 0.000 2.013 336 L HA -0.239 4.102 4.340 0.001 0.000 0.212 336 L C 2.389 179.171 176.870 -0.147 0.000 1.073 336 L CA 2.625 57.408 54.840 -0.094 0.000 0.753 336 L CB -1.272 40.850 42.059 0.105 0.000 0.890 336 L HN 0.220 nan 8.230 nan 0.000 0.432 337 E N -0.747 119.429 120.200 -0.039 0.000 2.051 337 E HA -0.259 4.091 4.350 0.001 0.000 0.192 337 E C 2.044 178.587 176.600 -0.095 0.000 0.991 337 E CA 1.600 57.977 56.400 -0.038 0.000 0.799 337 E CB -0.071 29.643 29.700 0.024 0.000 0.748 337 E HN 0.615 nan 8.360 nan 0.000 0.449 338 E N -0.319 119.811 120.200 -0.118 0.000 2.110 338 E HA -0.169 4.182 4.350 0.001 0.000 0.193 338 E C 2.125 178.593 176.600 -0.220 0.000 0.988 338 E CA 1.067 57.384 56.400 -0.138 0.000 0.804 338 E CB 0.134 29.766 29.700 -0.113 0.000 0.745 338 E HN 0.135 nan 8.360 nan 0.000 0.458 339 V N 1.323 121.008 119.914 -0.381 0.000 2.358 339 V HA -0.235 3.886 4.120 0.001 0.000 0.246 339 V C 1.931 177.879 176.094 -0.244 0.000 1.047 339 V CA 1.819 63.870 62.300 -0.416 0.000 1.035 339 V CB -0.322 31.071 31.823 -0.717 0.000 0.658 339 V HN 0.225 nan 8.190 nan 0.000 0.452 340 E N 0.144 120.224 120.200 -0.200 0.000 2.204 340 E HA -0.161 4.190 4.350 0.001 0.000 0.194 340 E C 1.722 178.267 176.600 -0.091 0.000 0.989 340 E CA 0.958 57.284 56.400 -0.123 0.000 0.824 340 E CB -0.129 29.515 29.700 -0.094 0.000 0.756 340 E HN 0.543 nan 8.360 nan 0.000 0.477 341 N N 0.040 118.686 118.700 -0.091 0.000 2.467 341 N HA 0.000 4.741 4.740 0.001 0.000 0.184 341 N C 1.074 176.546 175.510 -0.063 0.000 1.106 341 N CA 0.660 53.671 53.050 -0.065 0.000 0.892 341 N CB 0.245 38.700 38.487 -0.053 0.000 0.969 341 N HN 0.118 nan 8.380 nan 0.000 0.454 342 A N -0.803 121.969 122.820 -0.080 0.000 1.984 342 A HA 0.496 4.817 4.320 0.001 0.000 0.214 342 A C 1.673 179.224 177.584 -0.054 0.000 1.173 342 A CA 1.419 53.416 52.037 -0.067 0.000 0.673 342 A CB -0.012 18.939 19.000 -0.082 0.000 0.830 342 A HN 0.312 nan 8.150 nan 0.000 0.453 343 G N -1.171 107.594 108.800 -0.057 0.000 3.151 343 G HA2 -0.181 3.780 3.960 0.001 0.000 0.197 343 G HA3 -0.181 3.780 3.960 0.001 0.000 0.197 343 G C 0.840 175.711 174.900 -0.049 0.000 1.682 343 G CA 0.887 45.947 45.100 -0.066 0.000 1.205 343 G HN 0.828 nan 8.290 nan 0.000 0.510 344 K N -1.022 119.354 120.400 -0.040 0.000 2.803 344 K HA 0.190 4.511 4.320 0.001 0.000 0.166 344 K C 0.170 176.754 176.600 -0.027 0.000 1.975 344 K CA 0.999 57.267 56.287 -0.031 0.000 1.390 344 K CB 0.200 32.683 32.500 -0.028 0.000 2.217 344 K HN 0.444 nan 8.250 nan 0.000 0.591 345 D N 0.000 120.383 120.400 -0.028 0.000 6.856 345 D HA 0.000 4.641 4.640 0.001 0.000 0.175 345 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 345 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683