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 1czg_1_C DATA FIRST_RESID 301 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 301 T HA 0.000 nan 4.350 nan 0.000 0.000 301 T C 0.000 174.688 174.700 -0.020 0.000 0.000 301 T CA 0.000 62.092 62.100 -0.013 0.000 0.000 301 T CB 0.000 68.862 68.868 -0.011 0.000 0.000 302 P HA 0.403 nan 4.420 nan 0.000 0.274 302 P C -0.842 176.431 177.300 -0.044 0.000 1.231 302 P CA -0.328 62.755 63.100 -0.029 0.000 0.790 302 P CB 0.602 32.288 31.700 -0.023 0.000 0.951 303 D N 0.403 120.774 120.400 -0.048 0.000 2.443 303 D HA 0.022 4.644 4.640 -0.030 0.000 0.239 303 D C 0.890 177.147 176.300 -0.072 0.000 1.136 303 D CA -0.085 53.875 54.000 -0.067 0.000 0.879 303 D CB 0.494 41.258 40.800 -0.061 0.000 1.195 303 D HN 0.353 nan 8.370 nan 0.000 0.443 304 c N 2.257 120.797 118.600 -0.101 0.000 2.370 304 c HA 0.396 4.948 4.570 -0.030 0.000 0.348 304 c C -0.040 173.985 174.090 -0.109 0.000 1.477 304 c CA 0.396 56.663 56.329 -0.104 0.000 2.302 304 c CB -0.007 42.422 42.510 -0.135 0.000 2.220 304 c HN 0.521 nan 8.230 nan 0.000 0.625 305 V N -0.446 119.382 119.914 -0.143 0.000 3.049 305 V HA 0.738 4.840 4.120 -0.030 0.000 0.309 305 V C -0.900 175.108 176.094 -0.144 0.000 1.148 305 V CA -0.108 62.113 62.300 -0.133 0.000 0.990 305 V CB 1.206 32.941 31.823 -0.146 0.000 1.039 305 V HN 0.317 nan 8.190 nan 0.000 0.430 306 T N 1.569 116.056 114.554 -0.113 0.000 2.916 306 T HA 0.963 5.295 4.350 -0.030 0.000 0.298 306 T C 0.068 174.715 174.700 -0.087 0.000 1.031 306 T CA 0.172 62.208 62.100 -0.106 0.000 0.993 306 T CB 1.429 70.249 68.868 -0.082 0.000 1.045 306 T HN 1.891 nan 8.240 nan 0.000 0.454 307 G N 1.951 110.700 108.800 -0.085 0.000 2.345 307 G HA2 0.298 4.240 3.960 -0.030 0.000 0.285 307 G HA3 0.298 4.240 3.960 -0.030 0.000 0.285 307 G C -1.858 173.007 174.900 -0.059 0.000 1.297 307 G CA -0.972 44.090 45.100 -0.063 0.000 0.875 307 G HN 0.648 nan 8.290 nan 0.000 0.506 308 K N -0.537 119.839 120.400 -0.041 0.000 2.098 308 K HA 0.566 4.868 4.320 -0.030 0.000 0.257 308 K C -0.157 176.418 176.600 -0.042 0.000 0.999 308 K CA -0.614 55.658 56.287 -0.025 0.000 0.924 308 K CB 2.079 34.575 32.500 -0.006 0.000 1.028 308 K HN 0.239 nan 8.250 nan 0.000 0.466 309 V N 2.687 122.589 119.914 -0.020 0.000 2.405 309 V HA -0.021 4.081 4.120 -0.030 0.000 0.264 309 V C 1.522 177.597 176.094 -0.031 0.000 1.048 309 V CA 0.270 62.546 62.300 -0.040 0.000 0.966 309 V CB 0.666 32.499 31.823 0.016 0.000 1.015 309 V HN 0.881 nan 8.190 nan 0.000 0.477 310 E N 4.988 125.134 120.200 -0.090 0.000 2.112 310 E HA -0.023 4.309 4.350 -0.030 0.000 0.190 310 E C 0.014 176.668 176.600 0.089 0.000 0.979 310 E CA 0.821 57.209 56.400 -0.020 0.000 0.814 310 E CB 0.366 30.039 29.700 -0.045 0.000 0.762 310 E HN 0.823 nan 8.360 nan 0.000 0.460 311 Y N -2.370 117.927 120.300 -0.005 0.000 2.702 311 Y HA 0.433 4.969 4.550 -0.023 0.000 0.336 311 Y C -1.098 174.776 175.900 -0.044 0.000 1.203 311 Y CA -0.879 57.214 58.100 -0.012 0.000 1.072 311 Y CB 0.809 39.258 38.460 -0.020 0.000 1.327 311 Y HN -0.126 nan 8.280 nan 0.000 0.456 312 T N -0.308 114.350 114.554 0.173 0.000 2.916 312 T HA 0.696 5.028 4.350 -0.030 0.000 0.292 312 T C -1.455 173.190 174.700 -0.091 0.000 1.055 312 T CA -1.000 61.042 62.100 -0.097 0.000 1.009 312 T CB 2.417 71.211 68.868 -0.123 0.000 1.118 312 T HN 0.922 nan 8.240 nan 0.000 0.497 313 K N 1.156 121.321 120.400 -0.393 0.000 2.535 313 K HA 0.400 4.702 4.320 -0.030 0.000 0.250 313 K C -2.006 174.431 176.600 -0.272 0.000 0.948 313 K CA -0.868 55.307 56.287 -0.188 0.000 0.796 313 K CB 2.066 34.546 32.500 -0.034 0.000 1.216 313 K HN 0.750 nan 8.250 nan 0.000 0.432 314 Y N 4.109 124.362 120.300 -0.079 0.000 2.327 314 Y HA 0.320 4.853 4.550 -0.029 0.000 0.336 314 Y C -0.528 175.377 175.900 0.009 0.000 1.035 314 Y CA -0.171 57.978 58.100 0.083 0.000 1.165 314 Y CB 0.782 39.338 38.460 0.160 0.000 1.181 314 Y HN 0.565 nan 8.280 nan 0.000 0.494 315 N N 4.220 122.780 118.700 -0.234 0.000 2.466 315 N HA 0.049 4.771 4.740 -0.030 0.000 0.294 315 N C 0.358 175.834 175.510 -0.056 0.000 1.129 315 N CA -0.309 52.673 53.050 -0.114 0.000 0.931 315 N CB 1.397 39.778 38.487 -0.178 0.000 1.193 315 N HN 0.852 nan 8.380 nan 0.000 0.500 316 D N 0.099 120.505 120.400 0.011 0.000 2.203 316 D HA -0.199 4.423 4.640 -0.030 0.000 0.199 316 D C 0.581 176.895 176.300 0.023 0.000 0.997 316 D CA 1.356 55.384 54.000 0.046 0.000 0.863 316 D CB 0.158 40.969 40.800 0.019 0.000 0.928 316 D HN 0.584 nan 8.370 nan 0.000 0.458 317 D N -1.252 119.122 120.400 -0.045 0.000 2.325 317 D HA -0.030 4.592 4.640 -0.030 0.000 0.225 317 D C -0.034 176.238 176.300 -0.046 0.000 1.096 317 D CA 0.200 54.182 54.000 -0.030 0.000 0.844 317 D CB -0.017 40.751 40.800 -0.055 0.000 0.925 317 D HN 0.194 nan 8.370 nan 0.000 0.513 318 D N 0.087 120.385 120.400 -0.170 0.000 3.070 318 D HA -0.143 4.479 4.640 -0.030 0.000 0.210 318 D C 0.205 176.221 176.300 -0.473 0.000 1.103 318 D CA 1.325 55.090 54.000 -0.391 0.000 0.980 318 D CB -2.063 38.645 40.800 -0.154 0.000 1.100 318 D HN 0.559 nan 8.370 nan 0.000 0.423 319 T N -2.192 112.178 114.554 -0.307 0.000 2.847 319 T HA 0.581 4.913 4.350 -0.030 0.000 0.279 319 T C -0.117 174.489 174.700 -0.157 0.000 0.984 319 T CA -0.697 61.325 62.100 -0.131 0.000 0.988 319 T CB 1.845 70.685 68.868 -0.047 0.000 1.040 319 T HN 0.041 nan 8.240 nan 0.000 0.528 320 F N 0.348 120.206 119.950 -0.153 0.000 2.529 320 F HA 0.555 5.064 4.527 -0.031 0.000 0.320 320 F C -0.263 175.582 175.800 0.075 0.000 1.118 320 F CA -0.560 57.378 58.000 -0.102 0.000 0.915 320 F CB 2.187 41.144 39.000 -0.072 0.000 1.161 320 F HN 0.729 nan 8.300 nan 0.000 0.445 321 T N 5.208 119.593 114.554 -0.282 0.000 2.823 321 T HA 0.634 4.966 4.350 -0.030 0.000 0.279 321 T C -1.333 173.241 174.700 -0.210 0.000 0.998 321 T CA -0.545 61.507 62.100 -0.081 0.000 0.994 321 T CB 1.678 70.531 68.868 -0.024 0.000 0.960 321 T HN 0.471 nan 8.240 nan 0.000 0.448 322 V N 2.877 122.768 119.914 -0.039 0.000 2.876 322 V HA 0.797 4.899 4.120 -0.030 0.000 0.312 322 V C -1.395 174.542 176.094 -0.261 0.000 1.085 322 V CA -0.947 61.270 62.300 -0.137 0.000 0.945 322 V CB 2.218 34.050 31.823 0.014 0.000 1.017 322 V HN 0.736 nan 8.190 nan 0.000 0.428 323 K N 4.619 124.731 120.400 -0.481 0.000 2.449 323 K HA 0.718 5.020 4.320 -0.030 0.000 0.257 323 K C -1.797 174.595 176.600 -0.348 0.000 0.989 323 K CA -0.287 55.672 56.287 -0.548 0.000 0.916 323 K CB 1.382 33.158 32.500 -1.207 0.000 1.136 323 K HN 0.467 nan 8.250 nan 0.000 0.439 324 V N 4.085 123.853 119.914 -0.244 0.000 2.588 324 V HA 0.723 4.824 4.120 -0.030 0.000 0.304 324 V C 0.869 176.876 176.094 -0.145 0.000 1.042 324 V CA 0.024 62.213 62.300 -0.184 0.000 0.877 324 V CB 1.012 32.714 31.823 -0.202 0.000 0.996 324 V HN 1.010 nan 8.190 nan 0.000 0.425 325 G N 4.290 113.026 108.800 -0.107 0.000 2.591 325 G HA2 -0.293 3.649 3.960 -0.030 0.000 0.298 325 G HA3 -0.293 3.649 3.960 -0.030 0.000 0.298 325 G C 0.467 175.328 174.900 -0.065 0.000 1.195 325 G CA 0.698 45.752 45.100 -0.078 0.000 0.989 325 G HN 1.027 nan 8.290 nan 0.000 0.551 326 D N 0.610 120.978 120.400 -0.054 0.000 2.395 326 D HA 0.193 4.815 4.640 -0.030 0.000 0.213 326 D C 0.420 176.700 176.300 -0.033 0.000 1.110 326 D CA 0.267 54.248 54.000 -0.032 0.000 0.835 326 D CB 0.275 41.065 40.800 -0.017 0.000 0.965 326 D HN 0.343 nan 8.370 nan 0.000 0.505 327 K N 0.945 121.307 120.400 -0.062 0.000 2.156 327 K HA 0.383 4.685 4.320 -0.030 0.000 0.254 327 K C -0.449 176.103 176.600 -0.079 0.000 0.950 327 K CA -0.534 55.719 56.287 -0.057 0.000 0.849 327 K CB 2.438 34.890 32.500 -0.080 0.000 1.100 327 K HN 0.118 nan 8.250 nan 0.000 0.434 328 E N 3.356 123.538 120.200 -0.030 0.000 2.155 328 E HA 0.365 4.697 4.350 -0.030 0.000 0.264 328 E C -1.185 175.437 176.600 0.037 0.000 0.886 328 E CA -0.418 55.969 56.400 -0.022 0.000 0.752 328 E CB 0.677 30.402 29.700 0.042 0.000 1.133 328 E HN 0.380 nan 8.360 nan 0.000 0.414 329 L N 4.528 125.778 121.223 0.046 0.000 2.354 329 L HA 0.641 4.963 4.340 -0.030 0.000 0.264 329 L C -0.592 176.491 176.870 0.355 0.000 1.008 329 L CA -1.253 53.678 54.840 0.152 0.000 0.819 329 L CB 1.354 43.442 42.059 0.047 0.000 1.339 329 L HN 0.545 nan 8.230 nan 0.000 0.420 330 F N -0.833 119.251 119.950 0.222 0.000 2.593 330 F HA 0.878 5.388 4.527 -0.027 0.000 0.320 330 F C -0.458 175.227 175.800 -0.192 0.000 1.060 330 F CA -0.623 57.425 58.000 0.080 0.000 0.940 330 F CB 2.029 41.033 39.000 0.006 0.000 1.268 330 F HN 0.359 nan 8.300 nan 0.000 0.475 331 T N 0.919 115.352 114.554 -0.202 0.000 2.903 331 T HA 0.333 4.665 4.350 -0.030 0.000 0.299 331 T C -0.317 174.385 174.700 0.005 0.000 1.093 331 T CA -0.544 61.247 62.100 -0.516 0.000 1.002 331 T CB 1.207 69.467 68.868 -1.013 0.000 1.127 331 T HN 0.922 nan 8.240 nan 0.000 0.488 332 N N 1.787 120.492 118.700 0.010 0.000 2.187 332 N HA 0.085 4.807 4.740 -0.030 0.000 0.212 332 N C -0.300 175.349 175.510 0.233 0.000 1.152 332 N CA -0.439 52.717 53.050 0.177 0.000 0.872 332 N CB 0.269 38.880 38.487 0.206 0.000 1.025 332 N HN 0.265 nan 8.380 nan 0.000 0.514 333 R N 0.820 121.382 120.500 0.103 0.000 2.248 333 R HA 0.090 4.412 4.340 -0.030 0.000 0.328 333 R C 0.274 176.722 176.300 0.246 0.000 1.067 333 R CA -0.517 55.669 56.100 0.144 0.000 0.924 333 R CB -0.230 30.092 30.300 0.037 0.000 1.013 333 R HN 0.219 nan 8.270 nan 0.000 0.454 334 W N 1.926 123.204 121.300 -0.037 0.000 2.374 334 W HA -0.070 4.571 4.660 -0.032 0.000 0.288 334 W C 1.390 177.876 176.519 -0.055 0.000 1.218 334 W CA 0.461 57.783 57.345 -0.038 0.000 1.245 334 W CB -0.447 29.006 29.460 -0.011 0.000 1.126 334 W HN 0.534 nan 8.180 nan 0.000 0.545 335 N N 0.208 119.013 118.700 0.175 0.000 2.223 335 N HA -0.111 4.611 4.740 -0.030 0.000 0.185 335 N C 1.721 177.253 175.510 0.037 0.000 1.016 335 N CA 1.163 54.264 53.050 0.084 0.000 0.863 335 N CB -0.809 37.721 38.487 0.071 0.000 0.983 335 N HN 0.236 nan 8.380 nan 0.000 0.429 336 L N 1.284 122.537 121.223 0.050 0.000 2.362 336 L HA -0.116 4.206 4.340 -0.030 0.000 0.219 336 L C 2.330 179.163 176.870 -0.062 0.000 1.134 336 L CA 0.629 55.514 54.840 0.075 0.000 0.807 336 L CB -0.243 41.897 42.059 0.134 0.000 0.927 336 L HN 0.176 nan 8.230 nan 0.000 0.447 337 Q N -0.203 119.417 119.800 -0.301 0.000 1.993 337 Q HA -0.204 4.118 4.340 -0.030 0.000 0.202 337 Q C 2.475 178.184 176.000 -0.485 0.000 0.984 337 Q CA 2.114 57.411 55.803 -0.843 0.000 0.837 337 Q CB -0.258 27.965 28.738 -0.857 0.000 0.902 337 Q HN 0.586 nan 8.270 nan 0.000 0.423 338 S N 0.732 116.292 115.700 -0.234 0.000 2.402 338 S HA -0.076 4.376 4.470 -0.030 0.000 0.229 338 S C 2.038 176.605 174.600 -0.056 0.000 1.021 338 S CA 0.656 58.788 58.200 -0.113 0.000 0.974 338 S CB -0.499 62.656 63.200 -0.074 0.000 0.800 338 S HN 0.248 nan 8.310 nan 0.000 0.484 339 L N 0.682 121.877 121.223 -0.047 0.000 2.017 339 L HA -0.042 4.279 4.340 -0.030 0.000 0.208 339 L C 2.682 179.614 176.870 0.103 0.000 1.073 339 L CA 1.332 56.140 54.840 -0.053 0.000 0.745 339 L CB -0.735 41.286 42.059 -0.063 0.000 0.894 339 L HN 0.313 nan 8.230 nan 0.000 0.432 340 L N -0.721 120.643 121.223 0.235 0.000 2.131 340 L HA -0.224 4.098 4.340 -0.030 0.000 0.210 340 L C 2.531 179.574 176.870 0.289 0.000 1.092 340 L CA 0.643 55.700 54.840 0.362 0.000 0.759 340 L CB -0.361 41.979 42.059 0.468 0.000 0.903 340 L HN 0.241 nan 8.230 nan 0.000 0.435 341 L N -0.872 120.481 121.223 0.216 0.000 2.056 341 L HA -0.144 4.178 4.340 -0.030 0.000 0.207 341 L C 2.590 179.535 176.870 0.124 0.000 1.078 341 L CA 1.622 56.582 54.840 0.200 0.000 0.749 341 L CB -0.387 41.766 42.059 0.158 0.000 0.901 341 L HN 0.073 nan 8.230 nan 0.000 0.433 342 S N -0.211 115.534 115.700 0.075 0.000 2.368 342 S HA -0.183 4.269 4.470 -0.030 0.000 0.225 342 S C 2.113 176.753 174.600 0.066 0.000 1.030 342 S CA 1.136 59.359 58.200 0.039 0.000 0.999 342 S CB -0.628 62.559 63.200 -0.022 0.000 0.844 342 S HN 0.657 nan 8.310 nan 0.000 0.459 343 A N 1.343 124.233 122.820 0.117 0.000 1.883 343 A HA -0.242 4.060 4.320 -0.030 0.000 0.217 343 A C 2.136 179.798 177.584 0.131 0.000 1.186 343 A CA 1.948 54.089 52.037 0.173 0.000 0.624 343 A CB -0.840 18.367 19.000 0.345 0.000 0.822 343 A HN 0.583 nan 8.150 nan 0.000 0.444 344 Q N -0.356 119.525 119.800 0.136 0.000 2.020 344 Q HA -0.166 4.156 4.340 -0.030 0.000 0.202 344 Q C 2.039 178.089 176.000 0.083 0.000 0.982 344 Q CA 1.940 57.807 55.803 0.107 0.000 0.838 344 Q CB -0.286 28.529 28.738 0.129 0.000 0.899 344 Q HN 0.688 nan 8.270 nan 0.000 0.423 345 I N 0.828 121.447 120.570 0.081 0.000 2.208 345 I HA -0.262 3.890 4.170 -0.030 0.000 0.245 345 I C 2.270 178.416 176.117 0.048 0.000 1.097 345 I CA 1.778 63.114 61.300 0.060 0.000 1.363 345 I CB -0.429 37.602 38.000 0.053 0.000 1.051 345 I HN 0.447 nan 8.210 nan 0.000 0.413 346 T N -1.831 112.751 114.554 0.048 0.000 3.129 346 T HA 0.246 4.577 4.350 -0.030 0.000 0.251 346 T C 1.371 176.096 174.700 0.042 0.000 1.117 346 T CA 0.321 62.444 62.100 0.038 0.000 1.034 346 T CB 0.073 68.960 68.868 0.031 0.000 0.968 346 T HN 0.553 nan 8.240 nan 0.000 0.526 347 G N 2.131 110.960 108.800 0.049 0.000 2.295 347 G HA2 -0.257 3.685 3.960 -0.030 0.000 0.287 347 G HA3 -0.257 3.685 3.960 -0.030 0.000 0.287 347 G C -0.005 174.923 174.900 0.047 0.000 1.055 347 G CA 0.321 45.447 45.100 0.044 0.000 0.922 347 G HN 0.611 nan 8.290 nan 0.000 0.503 348 M N -0.058 119.583 119.600 0.068 0.000 2.202 348 M HA 0.355 4.817 4.480 -0.030 0.000 0.316 348 M C 0.774 177.108 176.300 0.058 0.000 1.138 348 M CA 0.220 55.566 55.300 0.078 0.000 1.151 348 M CB 0.591 33.273 32.600 0.137 0.000 1.422 348 M HN 0.104 nan 8.290 nan 0.000 0.471 349 T N 2.016 116.596 114.554 0.043 0.000 2.799 349 T HA 0.513 4.845 4.350 -0.030 0.000 0.286 349 T C -0.432 174.260 174.700 -0.014 0.000 0.973 349 T CA -0.750 61.354 62.100 0.006 0.000 1.035 349 T CB 0.784 69.650 68.868 -0.003 0.000 0.932 349 T HN 0.548 nan 8.240 nan 0.000 0.469 350 V N 1.227 121.098 119.914 -0.072 0.000 2.864 350 V HA 0.868 4.970 4.120 -0.030 0.000 0.314 350 V C -0.381 175.596 176.094 -0.194 0.000 1.073 350 V CA -0.694 61.501 62.300 -0.175 0.000 0.956 350 V CB 2.196 33.863 31.823 -0.259 0.000 1.023 350 V HN 0.759 nan 8.190 nan 0.000 0.435 351 T N 5.250 119.664 114.554 -0.234 0.000 2.792 351 T HA 0.656 4.987 4.350 -0.030 0.000 0.280 351 T C -0.301 174.234 174.700 -0.274 0.000 0.990 351 T CA -0.108 61.868 62.100 -0.208 0.000 0.960 351 T CB 0.998 69.778 68.868 -0.147 0.000 0.939 351 T HN 0.662 nan 8.240 nan 0.000 0.439 352 I N 3.476 123.865 120.570 -0.302 0.000 2.336 352 I HA 0.376 4.528 4.170 -0.030 0.000 0.292 352 I C 0.195 176.167 176.117 -0.242 0.000 0.991 352 I CA -0.775 60.297 61.300 -0.380 0.000 1.227 352 I CB 1.287 38.908 38.000 -0.632 0.000 1.366 352 I HN 0.333 nan 8.210 nan 0.000 0.466 353 K N 4.377 124.680 120.400 -0.161 0.000 2.235 353 K HA 0.659 4.961 4.320 -0.030 0.000 0.266 353 K C -0.528 176.042 176.600 -0.050 0.000 0.980 353 K CA -0.515 55.717 56.287 -0.091 0.000 0.849 353 K CB 2.098 34.564 32.500 -0.058 0.000 1.098 353 K HN 0.571 nan 8.250 nan 0.000 0.445 354 T N 0.735 115.255 114.554 -0.056 0.000 2.893 354 T HA 0.160 4.492 4.350 -0.030 0.000 0.337 354 T C -0.331 174.341 174.700 -0.046 0.000 1.587 354 T CA -0.672 61.405 62.100 -0.037 0.000 1.066 354 T CB 1.099 69.949 68.868 -0.031 0.000 1.414 354 T HN 0.674 nan 8.240 nan 0.000 0.488 355 N N 1.128 119.808 118.700 -0.033 0.000 2.333 355 N HA 0.187 4.909 4.740 -0.030 0.000 0.178 355 N C 1.054 176.554 175.510 -0.017 0.000 1.018 355 N CA 0.511 53.551 53.050 -0.017 0.000 0.882 355 N CB 0.148 38.635 38.487 -0.001 0.000 0.984 355 N HN 0.623 nan 8.380 nan 0.000 0.434 356 A N 0.756 123.534 122.820 -0.070 0.000 3.118 356 A HA 0.154 4.455 4.320 -0.030 0.000 0.256 356 A C 0.026 177.372 177.584 -0.396 0.000 1.667 356 A CA -0.244 51.687 52.037 -0.178 0.000 1.338 356 A CB -0.734 18.141 19.000 -0.210 0.000 1.127 356 A HN 0.411 nan 8.150 nan 0.000 0.634 357 c N 3.249 121.753 118.600 -0.159 0.000 2.756 357 c HA 0.555 5.106 4.570 -0.030 0.000 0.504 357 c C 0.052 174.111 174.090 -0.051 0.000 1.028 357 c CA -0.179 56.071 56.329 -0.133 0.000 1.167 357 c CB -2.544 39.933 42.510 -0.055 0.000 1.444 357 c HN 0.856 nan 8.230 nan 0.000 0.577 358 H N 0.625 119.692 119.070 -0.005 0.000 3.037 358 H HA 0.404 4.938 4.556 -0.037 0.000 0.336 358 H C -0.803 174.538 175.328 0.023 0.000 1.323 358 H CA -0.940 55.111 56.048 0.006 0.000 1.159 358 H CB -0.266 29.503 29.762 0.013 0.000 1.882 358 H HN 0.152 nan 8.280 nan 0.000 0.535 359 N N 0.639 119.461 118.700 0.202 0.000 2.292 359 N HA 0.230 4.952 4.740 -0.030 0.000 0.258 359 N C 1.333 177.008 175.510 0.276 0.000 1.261 359 N CA 2.277 55.427 53.050 0.166 0.000 0.845 359 N CB 0.654 39.216 38.487 0.125 0.000 1.064 359 N HN 1.151 nan 8.380 nan 0.000 0.471 360 G N 0.695 109.623 108.800 0.215 0.000 2.176 360 G HA2 -0.220 3.722 3.960 -0.030 0.000 0.253 360 G HA3 -0.220 3.722 3.960 -0.030 0.000 0.253 360 G C 0.554 175.632 174.900 0.297 0.000 0.979 360 G CA 0.150 45.425 45.100 0.292 0.000 0.641 360 G HN 0.878 nan 8.290 nan 0.000 0.530 361 G N -0.062 108.737 108.800 -0.002 0.000 2.527 361 G HA2 0.597 4.538 3.960 -0.030 0.000 0.248 361 G HA3 0.597 4.538 3.960 -0.030 0.000 0.248 361 G C 0.476 175.215 174.900 -0.268 0.000 1.231 361 G CA 1.141 46.054 45.100 -0.311 0.000 0.838 361 G HN 1.365 nan 8.290 nan 0.000 0.570 362 T N -1.503 112.804 114.554 -0.411 0.000 2.944 362 T HA 0.784 5.116 4.350 -0.030 0.000 0.284 362 T C -0.489 174.064 174.700 -0.244 0.000 1.010 362 T CA -0.653 61.011 62.100 -0.726 0.000 1.025 362 T CB 1.289 69.671 68.868 -0.810 0.000 1.079 362 T HN 1.271 nan 8.240 nan 0.000 0.516 363 F N -0.808 118.912 119.950 -0.384 0.000 2.741 363 F HA 0.666 5.184 4.527 -0.014 0.000 0.311 363 F C -0.043 175.670 175.800 -0.146 0.000 1.149 363 F CA -0.364 57.505 58.000 -0.218 0.000 0.930 363 F CB 1.193 40.082 39.000 -0.184 0.000 1.312 363 F HN 0.643 nan 8.300 nan 0.000 0.450 364 S N -1.611 114.118 115.700 0.047 0.000 2.904 364 S HA 0.354 4.805 4.470 -0.030 0.000 0.260 364 S C -0.798 173.875 174.600 0.121 0.000 1.000 364 S CA -0.367 57.820 58.200 -0.022 0.000 1.274 364 S CB -0.289 62.871 63.200 -0.067 0.000 1.196 364 S HN 0.696 nan 8.310 nan 0.000 0.678 365 E N 1.190 121.512 120.200 0.205 0.000 2.199 365 E HA 0.691 5.023 4.350 -0.030 0.000 0.265 365 E C -1.515 175.118 176.600 0.055 0.000 0.882 365 E CA -0.816 55.647 56.400 0.105 0.000 0.759 365 E CB 2.477 32.203 29.700 0.043 0.000 1.148 365 E HN 0.187 nan 8.360 nan 0.000 0.412 366 V N 3.847 123.742 119.914 -0.031 0.000 2.888 366 V HA 0.454 4.556 4.120 -0.030 0.000 0.309 366 V C -0.591 175.291 176.094 -0.353 0.000 1.114 366 V CA -0.746 61.394 62.300 -0.267 0.000 0.940 366 V CB 2.017 33.596 31.823 -0.407 0.000 1.021 366 V HN 0.609 nan 8.190 nan 0.000 0.426 367 I N 3.787 124.115 120.570 -0.403 0.000 2.378 367 I HA 0.522 4.674 4.170 -0.030 0.000 0.291 367 I C -1.241 174.666 176.117 -0.350 0.000 0.992 367 I CA -0.249 60.903 61.300 -0.246 0.000 1.154 367 I CB 1.552 39.483 38.000 -0.116 0.000 1.315 367 I HN 0.438 nan 8.210 nan 0.000 0.448 368 F N 5.790 125.743 119.950 0.004 0.000 2.427 368 F HA 0.614 5.129 4.527 -0.019 0.000 0.346 368 F C 0.509 176.310 175.800 0.002 0.000 1.120 368 F CA -0.569 57.434 58.000 0.004 0.000 1.033 368 F CB 1.093 40.101 39.000 0.014 0.000 1.126 368 F HN 0.323 nan 8.300 nan 0.000 0.462 369 R N 0.000 120.593 120.500 0.156 0.000 2.786 369 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 369 R CA 0.000 56.158 56.100 0.097 0.000 0.921 369 R CB 0.000 30.329 30.300 0.049 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535