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 1qnu_1_C DATA FIRST_RESID 301 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 301 T HA 0.000 nan 4.350 nan 0.000 0.000 301 T C 0.000 174.690 174.700 -0.016 0.000 0.000 301 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 301 T CB 0.000 68.863 68.868 -0.009 0.000 0.000 302 P HA 0.377 nan 4.420 nan 0.000 0.274 302 P C -0.826 176.452 177.300 -0.037 0.000 1.231 302 P CA -0.309 62.778 63.100 -0.023 0.000 0.790 302 P CB 0.631 32.320 31.700 -0.017 0.000 0.951 303 D N 0.497 120.872 120.400 -0.043 0.000 2.399 303 D HA 0.022 4.672 4.640 0.016 0.000 0.241 303 D C 0.898 177.159 176.300 -0.066 0.000 1.133 303 D CA -0.166 53.797 54.000 -0.061 0.000 0.890 303 D CB 0.710 41.476 40.800 -0.057 0.000 1.201 303 D HN 0.367 nan 8.370 nan 0.000 0.432 304 c N 1.987 120.532 118.600 -0.093 0.000 2.463 304 c HA 0.374 4.954 4.570 0.016 0.000 0.322 304 c C 0.014 174.044 174.090 -0.102 0.000 1.556 304 c CA 0.387 56.659 56.329 -0.095 0.000 2.225 304 c CB 0.022 42.457 42.510 -0.124 0.000 1.995 304 c HN 0.519 nan 8.230 nan 0.000 0.678 305 V N -0.286 119.546 119.914 -0.137 0.000 2.971 305 V HA 0.724 4.853 4.120 0.016 0.000 0.309 305 V C -0.872 175.138 176.094 -0.139 0.000 1.130 305 V CA -0.092 62.131 62.300 -0.129 0.000 0.964 305 V CB 1.206 32.943 31.823 -0.144 0.000 1.029 305 V HN 0.341 nan 8.190 nan 0.000 0.427 306 T N 1.965 116.453 114.554 -0.109 0.000 2.886 306 T HA 0.961 5.320 4.350 0.016 0.000 0.292 306 T C 0.102 174.751 174.700 -0.085 0.000 1.012 306 T CA 0.186 62.225 62.100 -0.101 0.000 0.982 306 T CB 1.375 70.197 68.868 -0.076 0.000 1.018 306 T HN 1.824 nan 8.240 nan 0.000 0.451 307 G N 2.038 110.788 108.800 -0.083 0.000 2.327 307 G HA2 0.329 4.298 3.960 0.016 0.000 0.291 307 G HA3 0.329 4.298 3.960 0.016 0.000 0.291 307 G C -1.933 172.934 174.900 -0.056 0.000 1.290 307 G CA -0.934 44.129 45.100 -0.063 0.000 0.857 307 G HN 0.574 nan 8.290 nan 0.000 0.520 308 K N -0.112 120.264 120.400 -0.039 0.000 2.118 308 K HA 0.540 4.870 4.320 0.016 0.000 0.264 308 K C -0.003 176.575 176.600 -0.038 0.000 1.000 308 K CA -0.599 55.675 56.287 -0.022 0.000 0.929 308 K CB 2.332 34.828 32.500 -0.005 0.000 1.021 308 K HN 0.286 nan 8.250 nan 0.000 0.463 309 V N 2.766 122.668 119.914 -0.019 0.000 2.446 309 V HA -0.041 4.088 4.120 0.016 0.000 0.276 309 V C 1.776 177.850 176.094 -0.033 0.000 1.030 309 V CA 0.379 62.657 62.300 -0.038 0.000 1.033 309 V CB 0.594 32.427 31.823 0.016 0.000 0.993 309 V HN 0.859 nan 8.190 nan 0.000 0.477 310 E N 4.413 124.557 120.200 -0.093 0.000 2.051 310 E HA -0.021 4.338 4.350 0.016 0.000 0.189 310 E C -0.020 176.620 176.600 0.067 0.000 0.979 310 E CA 0.956 57.335 56.400 -0.035 0.000 0.803 310 E CB 0.356 30.005 29.700 -0.084 0.000 0.761 310 E HN 0.823 nan 8.360 nan 0.000 0.451 311 Y N -2.100 118.193 120.300 -0.010 0.000 2.677 311 Y HA 0.483 5.042 4.550 0.015 0.000 0.334 311 Y C -0.999 174.871 175.900 -0.050 0.000 1.196 311 Y CA -0.967 57.121 58.100 -0.019 0.000 1.059 311 Y CB 0.838 39.283 38.460 -0.025 0.000 1.315 311 Y HN -0.117 nan 8.280 nan 0.000 0.455 312 T N -0.491 114.157 114.554 0.156 0.000 2.906 312 T HA 0.723 5.083 4.350 0.016 0.000 0.295 312 T C -1.446 173.177 174.700 -0.128 0.000 1.075 312 T CA -0.983 61.046 62.100 -0.119 0.000 1.005 312 T CB 2.486 71.244 68.868 -0.183 0.000 1.136 312 T HN 0.948 nan 8.240 nan 0.000 0.498 313 K N 0.976 121.115 120.400 -0.436 0.000 2.513 313 K HA 0.401 4.731 4.320 0.016 0.000 0.251 313 K C -2.023 174.406 176.600 -0.285 0.000 0.939 313 K CA -0.870 55.286 56.287 -0.219 0.000 0.793 313 K CB 2.218 34.693 32.500 -0.041 0.000 1.241 313 K HN 0.764 nan 8.250 nan 0.000 0.431 314 Y N 3.941 124.189 120.300 -0.087 0.000 2.336 314 Y HA 0.297 4.852 4.550 0.008 0.000 0.335 314 Y C -0.324 175.598 175.900 0.038 0.000 1.046 314 Y CA -0.058 58.103 58.100 0.101 0.000 1.198 314 Y CB 0.772 39.324 38.460 0.153 0.000 1.182 314 Y HN 0.584 nan 8.280 nan 0.000 0.502 315 N N 3.773 122.330 118.700 -0.238 0.000 2.482 315 N HA 0.037 4.787 4.740 0.016 0.000 0.279 315 N C 0.280 175.750 175.510 -0.067 0.000 1.182 315 N CA -0.300 52.680 53.050 -0.116 0.000 0.969 315 N CB 1.273 39.676 38.487 -0.139 0.000 1.201 315 N HN 0.815 nan 8.380 nan 0.000 0.523 316 D N -0.241 120.161 120.400 0.004 0.000 2.263 316 D HA -0.156 4.494 4.640 0.016 0.000 0.208 316 D C 0.373 176.692 176.300 0.032 0.000 0.971 316 D CA 1.066 55.094 54.000 0.047 0.000 0.867 316 D CB 0.126 40.944 40.800 0.030 0.000 0.929 316 D HN 0.561 nan 8.370 nan 0.000 0.492 317 D N -1.251 119.136 120.400 -0.022 0.000 2.325 317 D HA -0.011 4.638 4.640 0.016 0.000 0.225 317 D C -0.007 176.298 176.300 0.010 0.000 1.096 317 D CA 0.054 54.055 54.000 0.001 0.000 0.844 317 D CB -0.134 40.651 40.800 -0.026 0.000 0.925 317 D HN 0.105 nan 8.370 nan 0.000 0.513 318 D N -0.321 120.018 120.400 -0.101 0.000 3.077 318 D HA -0.148 4.501 4.640 0.016 0.000 0.212 318 D C 0.047 176.163 176.300 -0.306 0.000 1.125 318 D CA 1.384 55.228 54.000 -0.261 0.000 0.970 318 D CB -1.946 38.919 40.800 0.108 0.000 1.110 318 D HN 0.563 nan 8.370 nan 0.000 0.419 319 T N -2.295 112.139 114.554 -0.200 0.000 2.862 319 T HA 0.616 4.975 4.350 0.016 0.000 0.276 319 T C -0.144 174.524 174.700 -0.053 0.000 0.974 319 T CA -0.733 61.354 62.100 -0.023 0.000 0.966 319 T CB 1.943 70.861 68.868 0.083 0.000 1.072 319 T HN 0.040 nan 8.240 nan 0.000 0.538 320 F N 0.191 120.096 119.950 -0.075 0.000 2.547 320 F HA 0.545 5.087 4.527 0.025 0.000 0.316 320 F C -0.320 175.551 175.800 0.118 0.000 1.121 320 F CA -0.525 57.453 58.000 -0.037 0.000 0.911 320 F CB 2.200 41.191 39.000 -0.013 0.000 1.179 320 F HN 0.722 nan 8.300 nan 0.000 0.443 321 T N 5.094 119.559 114.554 -0.149 0.000 2.859 321 T HA 0.638 4.998 4.350 0.016 0.000 0.281 321 T C -1.325 173.284 174.700 -0.152 0.000 1.005 321 T CA -0.543 61.552 62.100 -0.010 0.000 1.025 321 T CB 1.704 70.588 68.868 0.027 0.000 0.977 321 T HN 0.465 nan 8.240 nan 0.000 0.458 322 V N 2.846 122.751 119.914 -0.015 0.000 2.789 322 V HA 0.772 4.901 4.120 0.016 0.000 0.311 322 V C -1.322 174.614 176.094 -0.263 0.000 1.073 322 V CA -0.959 61.264 62.300 -0.128 0.000 0.921 322 V CB 2.158 33.991 31.823 0.016 0.000 1.009 322 V HN 0.772 nan 8.190 nan 0.000 0.426 323 K N 4.809 124.904 120.400 -0.507 0.000 2.367 323 K HA 0.739 5.068 4.320 0.016 0.000 0.263 323 K C -1.791 174.591 176.600 -0.363 0.000 1.000 323 K CA -0.296 55.650 56.287 -0.569 0.000 0.891 323 K CB 1.542 33.308 32.500 -1.223 0.000 1.117 323 K HN 0.487 nan 8.250 nan 0.000 0.443 324 V N 4.510 124.273 119.914 -0.252 0.000 2.588 324 V HA 0.686 4.815 4.120 0.016 0.000 0.304 324 V C 0.821 176.827 176.094 -0.147 0.000 1.042 324 V CA 0.062 62.249 62.300 -0.189 0.000 0.877 324 V CB 0.940 32.639 31.823 -0.206 0.000 0.996 324 V HN 1.046 nan 8.190 nan 0.000 0.425 325 G N 4.678 113.413 108.800 -0.108 0.000 2.591 325 G HA2 -0.292 3.678 3.960 0.016 0.000 0.298 325 G HA3 -0.292 3.678 3.960 0.016 0.000 0.298 325 G C 0.388 175.248 174.900 -0.067 0.000 1.195 325 G CA 0.690 45.744 45.100 -0.078 0.000 0.989 325 G HN 1.059 nan 8.290 nan 0.000 0.551 326 D N 0.772 121.138 120.400 -0.055 0.000 2.424 326 D HA 0.255 4.904 4.640 0.016 0.000 0.220 326 D C 0.369 176.647 176.300 -0.036 0.000 1.150 326 D CA 0.264 54.243 54.000 -0.034 0.000 0.831 326 D CB 0.284 41.073 40.800 -0.018 0.000 0.981 326 D HN 0.363 nan 8.370 nan 0.000 0.500 327 K N 0.723 121.082 120.400 -0.068 0.000 2.324 327 K HA 0.364 4.694 4.320 0.016 0.000 0.253 327 K C -0.712 175.832 176.600 -0.094 0.000 0.932 327 K CA -0.508 55.739 56.287 -0.066 0.000 0.799 327 K CB 2.704 35.152 32.500 -0.087 0.000 1.154 327 K HN 0.078 nan 8.250 nan 0.000 0.425 328 E N 3.798 123.972 120.200 -0.043 0.000 2.113 328 E HA 0.365 4.724 4.350 0.016 0.000 0.273 328 E C -1.014 175.601 176.600 0.025 0.000 0.924 328 E CA -0.401 55.979 56.400 -0.033 0.000 0.764 328 E CB 0.687 30.411 29.700 0.040 0.000 1.104 328 E HN 0.372 nan 8.360 nan 0.000 0.406 329 L N 4.258 125.501 121.223 0.034 0.000 2.333 329 L HA 0.634 4.983 4.340 0.016 0.000 0.263 329 L C -0.524 176.560 176.870 0.355 0.000 1.014 329 L CA -1.241 53.687 54.840 0.147 0.000 0.820 329 L CB 1.242 43.311 42.059 0.017 0.000 1.352 329 L HN 0.496 nan 8.230 nan 0.000 0.421 330 F N -1.161 118.935 119.950 0.244 0.000 2.611 330 F HA 0.879 5.413 4.527 0.012 0.000 0.324 330 F C -0.473 175.261 175.800 -0.110 0.000 1.061 330 F CA -0.688 57.395 58.000 0.138 0.000 0.954 330 F CB 2.040 41.063 39.000 0.038 0.000 1.301 330 F HN 0.350 nan 8.300 nan 0.000 0.482 331 T N 0.958 115.370 114.554 -0.237 0.000 2.909 331 T HA 0.320 4.680 4.350 0.016 0.000 0.299 331 T C -0.365 174.314 174.700 -0.035 0.000 1.073 331 T CA -0.596 61.150 62.100 -0.590 0.000 0.999 331 T CB 1.039 69.280 68.868 -1.044 0.000 1.098 331 T HN 0.895 nan 8.240 nan 0.000 0.477 332 N N 2.394 121.081 118.700 -0.021 0.000 2.230 332 N HA 0.099 4.848 4.740 0.016 0.000 0.202 332 N C -0.131 175.473 175.510 0.158 0.000 1.119 332 N CA -0.386 52.755 53.050 0.151 0.000 0.851 332 N CB 0.201 38.789 38.487 0.169 0.000 0.990 332 N HN 0.253 nan 8.380 nan 0.000 0.497 333 R N 0.589 121.120 120.500 0.053 0.000 2.210 333 R HA 0.096 4.445 4.340 0.016 0.000 0.338 333 R C 0.167 176.592 176.300 0.208 0.000 1.062 333 R CA -0.534 55.623 56.100 0.094 0.000 0.902 333 R CB -0.095 30.205 30.300 0.000 0.000 1.050 333 R HN 0.222 nan 8.270 nan 0.000 0.461 334 W N 2.157 123.430 121.300 -0.045 0.000 2.338 334 W HA -0.134 4.526 4.660 -0.000 0.000 0.304 334 W C 1.480 177.961 176.519 -0.063 0.000 1.212 334 W CA 0.783 58.102 57.345 -0.044 0.000 1.264 334 W CB -0.416 29.035 29.460 -0.015 0.000 1.142 334 W HN 0.535 nan 8.180 nan 0.000 0.512 335 N N 0.060 118.868 118.700 0.180 0.000 2.149 335 N HA -0.142 4.608 4.740 0.016 0.000 0.188 335 N C 1.772 177.299 175.510 0.028 0.000 1.019 335 N CA 1.326 54.426 53.050 0.083 0.000 0.857 335 N CB -0.969 37.561 38.487 0.072 0.000 0.997 335 N HN 0.216 nan 8.380 nan 0.000 0.426 336 L N 1.213 122.459 121.223 0.039 0.000 2.456 336 L HA -0.119 4.231 4.340 0.016 0.000 0.224 336 L C 2.278 179.100 176.870 -0.080 0.000 1.148 336 L CA 0.612 55.488 54.840 0.059 0.000 0.825 336 L CB -0.239 41.887 42.059 0.111 0.000 0.937 336 L HN 0.198 nan 8.230 nan 0.000 0.450 337 Q N -0.377 119.241 119.800 -0.302 0.000 2.050 337 Q HA -0.198 4.152 4.340 0.016 0.000 0.202 337 Q C 2.445 178.150 176.000 -0.492 0.000 0.980 337 Q CA 2.077 57.390 55.803 -0.816 0.000 0.840 337 Q CB -0.145 28.105 28.738 -0.813 0.000 0.898 337 Q HN 0.606 nan 8.270 nan 0.000 0.424 338 S N 0.299 115.859 115.700 -0.234 0.000 2.436 338 S HA -0.006 4.473 4.470 0.016 0.000 0.228 338 S C 1.980 176.539 174.600 -0.068 0.000 1.014 338 S CA 0.371 58.498 58.200 -0.121 0.000 0.950 338 S CB -0.334 62.814 63.200 -0.087 0.000 0.784 338 S HN 0.231 nan 8.310 nan 0.000 0.504 339 L N 0.666 121.853 121.223 -0.061 0.000 2.056 339 L HA 0.010 4.359 4.340 0.016 0.000 0.207 339 L C 2.588 179.492 176.870 0.056 0.000 1.078 339 L CA 1.166 55.950 54.840 -0.094 0.000 0.749 339 L CB -0.683 41.306 42.059 -0.117 0.000 0.901 339 L HN 0.299 nan 8.230 nan 0.000 0.433 340 L N -0.687 120.671 121.223 0.224 0.000 2.093 340 L HA -0.203 4.146 4.340 0.016 0.000 0.208 340 L C 2.516 179.556 176.870 0.284 0.000 1.085 340 L CA 0.646 55.706 54.840 0.366 0.000 0.755 340 L CB -0.328 42.011 42.059 0.467 0.000 0.904 340 L HN 0.225 nan 8.230 nan 0.000 0.435 341 L N -0.877 120.482 121.223 0.227 0.000 2.093 341 L HA -0.143 4.206 4.340 0.016 0.000 0.208 341 L C 2.556 179.497 176.870 0.119 0.000 1.085 341 L CA 1.551 56.515 54.840 0.207 0.000 0.755 341 L CB -0.290 41.879 42.059 0.182 0.000 0.904 341 L HN 0.077 nan 8.230 nan 0.000 0.435 342 S N -0.312 115.428 115.700 0.066 0.000 2.382 342 S HA -0.115 4.364 4.470 0.016 0.000 0.228 342 S C 2.064 176.692 174.600 0.047 0.000 1.027 342 S CA 1.031 59.246 58.200 0.024 0.000 0.991 342 S CB -0.487 62.688 63.200 -0.042 0.000 0.823 342 S HN 0.644 nan 8.310 nan 0.000 0.469 343 A N 1.130 124.009 122.820 0.097 0.000 1.968 343 A HA -0.122 4.207 4.320 0.016 0.000 0.217 343 A C 2.082 179.739 177.584 0.121 0.000 1.169 343 A CA 1.447 53.572 52.037 0.147 0.000 0.638 343 A CB -0.561 18.631 19.000 0.320 0.000 0.812 343 A HN 0.559 nan 8.150 nan 0.000 0.446 344 Q N -0.224 119.651 119.800 0.125 0.000 2.046 344 Q HA -0.111 4.239 4.340 0.016 0.000 0.200 344 Q C 1.873 177.919 176.000 0.076 0.000 0.975 344 Q CA 1.684 57.547 55.803 0.100 0.000 0.836 344 Q CB -0.245 28.565 28.738 0.120 0.000 0.896 344 Q HN 0.664 nan 8.270 nan 0.000 0.428 345 I N 0.772 121.385 120.570 0.072 0.000 2.454 345 I HA -0.198 3.982 4.170 0.016 0.000 0.254 345 I C 1.796 177.937 176.117 0.040 0.000 1.156 345 I CA 1.582 62.913 61.300 0.052 0.000 1.433 345 I CB -0.113 37.914 38.000 0.045 0.000 1.082 345 I HN 0.393 nan 8.210 nan 0.000 0.432 346 T N -2.578 112.000 114.554 0.041 0.000 3.134 346 T HA 0.341 4.701 4.350 0.016 0.000 0.260 346 T C 1.312 176.034 174.700 0.037 0.000 1.027 346 T CA 0.197 62.316 62.100 0.032 0.000 0.913 346 T CB 0.393 69.275 68.868 0.024 0.000 1.046 346 T HN 0.454 nan 8.240 nan 0.000 0.553 347 G N 2.168 110.994 108.800 0.043 0.000 2.249 347 G HA2 -0.281 3.689 3.960 0.016 0.000 0.273 347 G HA3 -0.281 3.689 3.960 0.016 0.000 0.273 347 G C 0.041 174.967 174.900 0.043 0.000 1.036 347 G CA 0.379 45.502 45.100 0.039 0.000 0.824 347 G HN 0.611 nan 8.290 nan 0.000 0.504 348 M N 0.138 119.776 119.600 0.063 0.000 2.226 348 M HA 0.288 4.778 4.480 0.016 0.000 0.324 348 M C 0.788 177.124 176.300 0.060 0.000 1.112 348 M CA 0.501 55.847 55.300 0.077 0.000 1.176 348 M CB 0.592 33.274 32.600 0.136 0.000 1.430 348 M HN 0.098 nan 8.290 nan 0.000 0.462 349 T N 2.492 117.074 114.554 0.046 0.000 2.767 349 T HA 0.497 4.856 4.350 0.016 0.000 0.288 349 T C -0.498 174.198 174.700 -0.006 0.000 0.963 349 T CA -0.723 61.383 62.100 0.010 0.000 1.019 349 T CB 0.522 69.390 68.868 0.000 0.000 0.923 349 T HN 0.532 nan 8.240 nan 0.000 0.468 350 V N 1.560 121.439 119.914 -0.059 0.000 2.864 350 V HA 0.864 4.993 4.120 0.016 0.000 0.314 350 V C -0.298 175.688 176.094 -0.180 0.000 1.073 350 V CA -0.673 61.536 62.300 -0.151 0.000 0.956 350 V CB 2.173 33.862 31.823 -0.223 0.000 1.023 350 V HN 0.732 nan 8.190 nan 0.000 0.435 351 T N 5.301 119.722 114.554 -0.221 0.000 2.809 351 T HA 0.649 5.009 4.350 0.016 0.000 0.284 351 T C -0.354 174.191 174.700 -0.258 0.000 0.992 351 T CA -0.052 61.930 62.100 -0.196 0.000 0.957 351 T CB 0.859 69.645 68.868 -0.137 0.000 0.942 351 T HN 0.655 nan 8.240 nan 0.000 0.439 352 I N 3.539 123.936 120.570 -0.288 0.000 2.336 352 I HA 0.382 4.561 4.170 0.016 0.000 0.292 352 I C 0.167 176.148 176.117 -0.227 0.000 0.991 352 I CA -0.756 60.328 61.300 -0.360 0.000 1.227 352 I CB 1.333 38.957 38.000 -0.627 0.000 1.366 352 I HN 0.308 nan 8.210 nan 0.000 0.466 353 K N 4.366 124.680 120.400 -0.144 0.000 2.265 353 K HA 0.632 4.962 4.320 0.016 0.000 0.267 353 K C -0.542 176.036 176.600 -0.037 0.000 0.994 353 K CA -0.463 55.776 56.287 -0.079 0.000 0.860 353 K CB 1.996 34.465 32.500 -0.051 0.000 1.099 353 K HN 0.545 nan 8.250 nan 0.000 0.448 354 T N 0.882 115.409 114.554 -0.044 0.000 2.886 354 T HA 0.182 4.541 4.350 0.016 0.000 0.330 354 T C -0.334 174.349 174.700 -0.028 0.000 1.488 354 T CA -0.684 61.403 62.100 -0.023 0.000 1.054 354 T CB 1.140 69.999 68.868 -0.015 0.000 1.348 354 T HN 0.649 nan 8.240 nan 0.000 0.489 355 N N 1.220 119.912 118.700 -0.012 0.000 2.446 355 N HA 0.230 4.980 4.740 0.016 0.000 0.179 355 N C 0.901 176.424 175.510 0.023 0.000 1.054 355 N CA 0.375 53.428 53.050 0.006 0.000 0.905 355 N CB 0.240 38.736 38.487 0.015 0.000 0.973 355 N HN 0.604 nan 8.380 nan 0.000 0.448 356 A N 0.524 123.336 122.820 -0.014 0.000 3.260 356 A HA 0.178 4.508 4.320 0.016 0.000 0.268 356 A C -0.026 177.409 177.584 -0.249 0.000 1.491 356 A CA -0.362 51.643 52.037 -0.053 0.000 1.181 356 A CB -0.608 18.338 19.000 -0.089 0.000 1.137 356 A HN 0.379 nan 8.150 nan 0.000 0.642 357 c N 2.810 121.367 118.600 -0.071 0.000 2.756 357 c HA 0.540 5.119 4.570 0.016 0.000 0.504 357 c C 0.154 174.241 174.090 -0.005 0.000 1.028 357 c CA -0.143 56.136 56.329 -0.082 0.000 1.167 357 c CB -2.612 39.880 42.510 -0.031 0.000 1.444 357 c HN 0.835 nan 8.230 nan 0.000 0.577 358 H N 0.608 119.685 119.070 0.011 0.000 3.042 358 H HA 0.434 5.000 4.556 0.016 0.000 0.346 358 H C -0.738 174.613 175.328 0.038 0.000 1.294 358 H CA -0.946 55.114 56.048 0.019 0.000 1.141 358 H CB -0.129 29.649 29.762 0.026 0.000 1.872 358 H HN 0.132 nan 8.280 nan 0.000 0.541 359 N N 0.496 119.303 118.700 0.177 0.000 2.357 359 N HA 0.231 4.980 4.740 0.016 0.000 0.257 359 N C 1.333 176.974 175.510 0.218 0.000 1.250 359 N CA 2.170 55.303 53.050 0.137 0.000 0.862 359 N CB 0.818 39.375 38.487 0.118 0.000 1.066 359 N HN 1.113 nan 8.380 nan 0.000 0.468 360 G N 0.775 109.675 108.800 0.167 0.000 2.199 360 G HA2 -0.229 3.741 3.960 0.016 0.000 0.254 360 G HA3 -0.229 3.741 3.960 0.016 0.000 0.254 360 G C 0.567 175.649 174.900 0.303 0.000 0.982 360 G CA 0.207 45.452 45.100 0.242 0.000 0.632 360 G HN 0.875 nan 8.290 nan 0.000 0.529 361 G N 0.315 109.097 108.800 -0.029 0.000 2.594 361 G HA2 0.631 4.600 3.960 0.016 0.000 0.243 361 G HA3 0.631 4.600 3.960 0.016 0.000 0.243 361 G C 0.654 175.469 174.900 -0.142 0.000 1.229 361 G CA 0.597 45.559 45.100 -0.231 0.000 0.843 361 G HN 1.226 nan 8.290 nan 0.000 0.578 362 G N -0.896 107.699 108.800 -0.343 0.000 2.462 362 G HA2 0.767 4.737 3.960 0.016 0.000 0.319 362 G HA3 0.767 4.737 3.960 0.016 0.000 0.319 362 G C -0.899 173.806 174.900 -0.324 0.000 1.171 362 G CA -0.615 43.956 45.100 -0.882 0.000 0.920 362 G HN 1.061 nan 8.290 nan 0.000 0.499 363 F N -1.804 117.862 119.950 -0.475 0.000 2.711 363 F HA 0.687 5.226 4.527 0.020 0.000 0.313 363 F C 0.399 176.087 175.800 -0.186 0.000 1.141 363 F CA -0.540 57.305 58.000 -0.258 0.000 0.941 363 F CB 1.710 40.588 39.000 -0.203 0.000 1.349 363 F HN 0.553 nan 8.300 nan 0.000 0.464 364 S N -1.968 113.690 115.700 -0.069 0.000 2.617 364 S HA 0.326 4.806 4.470 0.016 0.000 0.278 364 S C -0.521 174.134 174.600 0.092 0.000 1.082 364 S CA -0.265 57.870 58.200 -0.109 0.000 1.228 364 S CB -0.239 62.908 63.200 -0.090 0.000 1.130 364 S HN 0.668 nan 8.310 nan 0.000 0.621 365 E N 1.648 121.951 120.200 0.171 0.000 2.156 365 E HA 0.641 5.001 4.350 0.016 0.000 0.279 365 E C -1.413 175.226 176.600 0.065 0.000 0.965 365 E CA -0.691 55.768 56.400 0.099 0.000 0.789 365 E CB 2.155 31.877 29.700 0.037 0.000 1.098 365 E HN 0.205 nan 8.360 nan 0.000 0.397 366 V N 4.144 124.039 119.914 -0.031 0.000 2.808 366 V HA 0.419 4.548 4.120 0.016 0.000 0.308 366 V C -0.409 175.466 176.094 -0.365 0.000 1.099 366 V CA -0.784 61.358 62.300 -0.264 0.000 0.920 366 V CB 1.830 33.398 31.823 -0.426 0.000 1.014 366 V HN 0.602 nan 8.190 nan 0.000 0.425 367 I N 3.808 124.153 120.570 -0.375 0.000 2.377 367 I HA 0.505 4.684 4.170 0.016 0.000 0.293 367 I C -1.141 174.777 176.117 -0.332 0.000 0.987 367 I CA -0.243 60.917 61.300 -0.233 0.000 1.185 367 I CB 1.499 39.434 38.000 -0.108 0.000 1.341 367 I HN 0.447 nan 8.210 nan 0.000 0.455 368 F N 5.622 125.576 119.950 0.005 0.000 2.411 368 F HA 0.560 5.096 4.527 0.015 0.000 0.352 368 F C 0.551 176.352 175.800 0.002 0.000 1.123 368 F CA -0.502 57.501 58.000 0.005 0.000 1.044 368 F CB 1.028 40.036 39.000 0.014 0.000 1.135 368 F HN 0.338 nan 8.300 nan 0.000 0.461 369 R N 0.000 120.588 120.500 0.147 0.000 2.786 369 R HA 0.000 4.350 4.340 0.016 0.000 0.208 369 R CA 0.000 56.152 56.100 0.087 0.000 0.921 369 R CB 0.000 30.324 30.300 0.039 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535