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 1he7_1_A DATA FIRST_RESID 282 DATA SEQUENCE SHMPASVQLH TAVEMHHWcI PFSVDGQPAP SLRWLFNGSV LNETSFIFTE DATA SEQUENCE FLEPAANETV RHGcLRLNQP THVNNGNYTL LAANPFGQAS ASIMAAFMDN DATA SEQUENCE PFEFNPE 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 282 S HA 0.000 nan 4.470 nan 0.000 0.327 282 S C 0.000 174.694 174.600 0.156 0.000 1.055 282 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 282 S CB 0.000 63.215 63.200 0.025 0.000 0.593 283 H N 3.237 122.308 119.070 0.003 0.000 2.572 283 H HA 0.725 5.281 4.556 0.001 0.000 0.359 283 H C -0.395 174.935 175.328 0.003 0.000 1.134 283 H CA -0.971 55.079 56.048 0.003 0.000 1.187 283 H CB 2.073 31.837 29.762 0.002 0.000 1.597 283 H HN 0.548 nan 8.280 nan 0.000 0.524 284 M N 3.018 122.687 119.600 0.116 0.000 2.284 284 M HA 0.302 4.782 4.480 0.001 0.000 0.281 284 M C -2.816 173.501 176.300 0.028 0.000 1.083 284 M CA -1.612 53.725 55.300 0.061 0.000 0.965 284 M CB 1.932 34.560 32.600 0.047 0.000 1.717 284 M HN 0.440 nan 8.290 nan 0.000 0.479 285 P HA 0.325 nan 4.420 nan 0.000 0.269 285 P C -0.912 176.391 177.300 0.006 0.000 1.215 285 P CA -0.249 62.856 63.100 0.007 0.000 0.780 285 P CB 0.590 32.297 31.700 0.010 0.000 0.898 286 A N 1.972 124.792 122.820 -0.001 0.000 2.561 286 A HA 0.437 4.757 4.320 0.001 0.000 0.234 286 A C 0.447 178.034 177.584 0.005 0.000 1.055 286 A CA 0.436 52.474 52.037 0.001 0.000 0.756 286 A CB -0.441 18.557 19.000 -0.002 0.000 0.986 286 A HN 0.605 nan 8.150 nan 0.000 0.505 287 S N 0.235 115.940 115.700 0.008 0.000 2.588 287 S HA 0.766 5.236 4.470 0.001 0.000 0.275 287 S C -0.789 173.817 174.600 0.011 0.000 1.130 287 S CA -0.221 57.985 58.200 0.010 0.000 0.855 287 S CB 1.481 64.688 63.200 0.011 0.000 1.116 287 S HN 2.148 nan 8.310 nan 0.000 0.472 288 V N 0.717 120.638 119.914 0.012 0.000 3.048 288 V HA 0.746 4.867 4.120 0.001 0.000 0.303 288 V C -2.047 174.058 176.094 0.018 0.000 1.214 288 V CA -0.230 62.080 62.300 0.016 0.000 0.984 288 V CB 2.036 33.867 31.823 0.014 0.000 1.054 288 V HN 1.199 nan 8.190 nan 0.000 0.430 289 Q N 3.992 123.807 119.800 0.025 0.000 2.315 289 Q HA 0.723 5.063 4.340 0.001 0.000 0.273 289 Q C -2.192 173.834 176.000 0.044 0.000 1.053 289 Q CA -0.666 55.154 55.803 0.029 0.000 0.817 289 Q CB 2.387 31.143 28.738 0.029 0.000 1.326 289 Q HN 0.846 nan 8.270 nan 0.000 0.423 290 L N 2.043 123.293 121.223 0.045 0.000 2.341 290 L HA 0.571 4.911 4.340 0.001 0.000 0.267 290 L C -0.594 176.332 176.870 0.093 0.000 1.009 290 L CA -1.075 53.807 54.840 0.070 0.000 0.819 290 L CB 1.994 44.084 42.059 0.051 0.000 1.323 290 L HN 0.671 nan 8.230 nan 0.000 0.425 291 H N 0.558 119.646 119.070 0.030 0.000 2.569 291 H HA 0.356 4.913 4.556 0.001 0.000 0.357 291 H C -0.901 174.450 175.328 0.038 0.000 1.153 291 H CA -0.451 55.616 56.048 0.033 0.000 1.193 291 H CB 2.034 31.835 29.762 0.065 0.000 1.602 291 H HN 0.533 nan 8.280 nan 0.000 0.523 292 T N 2.236 116.794 114.554 0.008 0.000 2.937 292 T HA 0.213 4.563 4.350 0.001 0.000 0.316 292 T C 0.332 175.238 174.700 0.343 0.000 1.079 292 T CA 0.421 62.596 62.100 0.125 0.000 1.131 292 T CB 0.033 68.895 68.868 -0.011 0.000 1.000 292 T HN 0.661 nan 8.240 nan 0.000 0.549 293 A N 2.385 125.305 122.820 0.167 0.000 2.511 293 A HA 0.461 4.781 4.320 0.001 0.000 0.242 293 A C 0.375 178.027 177.584 0.113 0.000 1.069 293 A CA -0.562 51.544 52.037 0.114 0.000 0.763 293 A CB -0.196 18.832 19.000 0.047 0.000 1.001 293 A HN 0.936 nan 8.150 nan 0.000 0.498 294 V N 0.622 120.568 119.914 0.053 0.000 2.604 294 V HA 0.657 4.777 4.120 0.001 0.000 0.305 294 V C -0.324 175.721 176.094 -0.081 0.000 1.043 294 V CA -0.829 61.483 62.300 0.020 0.000 0.888 294 V CB 1.540 33.368 31.823 0.009 0.000 0.995 294 V HN 0.941 nan 8.190 nan 0.000 0.429 295 E N 4.253 124.385 120.200 -0.114 0.000 2.167 295 E HA 0.521 4.871 4.350 0.001 0.000 0.284 295 E C -0.262 176.121 176.600 -0.361 0.000 1.016 295 E CA -0.564 55.704 56.400 -0.220 0.000 0.817 295 E CB 1.249 30.823 29.700 -0.209 0.000 1.080 295 E HN 0.793 nan 8.360 nan 0.000 0.397 296 M N 2.218 121.574 119.600 -0.407 0.000 2.154 296 M HA 0.225 4.705 4.480 0.001 0.000 0.251 296 M C -0.399 175.546 176.300 -0.593 0.000 1.200 296 M CA -0.328 54.711 55.300 -0.436 0.000 0.967 296 M CB 0.594 32.929 32.600 -0.441 0.000 1.362 296 M HN 0.548 nan 8.290 nan 0.000 0.522 297 H N -0.331 118.731 119.070 -0.013 0.000 2.418 297 H HA 0.324 4.880 4.556 0.001 0.000 0.238 297 H C -1.273 174.233 175.328 0.297 0.000 1.403 297 H CA -0.226 55.891 56.048 0.114 0.000 1.419 297 H CB -0.232 29.688 29.762 0.264 0.000 1.463 297 H HN 0.435 nan 8.280 nan 0.000 0.515 298 H N 1.296 120.358 119.070 -0.013 0.000 2.519 298 H HA 0.101 4.657 4.556 0.000 0.000 0.316 298 H C -0.754 174.508 175.328 -0.109 0.000 1.065 298 H CA -0.785 55.267 56.048 0.008 0.000 1.264 298 H CB 1.179 30.911 29.762 -0.050 0.000 1.413 298 H HN 0.494 nan 8.280 nan 0.000 0.465 299 W N 2.616 123.913 121.300 -0.004 0.000 2.647 299 W HA 0.435 5.096 4.660 0.001 0.000 0.353 299 W C -0.464 175.985 176.519 -0.116 0.000 1.080 299 W CA -0.669 56.664 57.345 -0.020 0.000 1.208 299 W CB 1.359 30.840 29.460 0.035 0.000 1.396 299 W HN 0.446 nan 8.180 nan 0.000 0.573 300 c N 4.184 122.878 118.600 0.157 0.000 2.431 300 c HA 0.688 5.259 4.570 0.001 0.000 0.321 300 c C -0.522 173.612 174.090 0.073 0.000 1.202 300 c CA -0.732 55.616 56.329 0.031 0.000 1.398 300 c CB -0.596 41.911 42.510 -0.006 0.000 2.047 300 c HN 0.592 nan 8.230 nan 0.000 0.465 301 I N 7.633 128.206 120.570 0.005 0.000 2.307 301 I HA 0.308 4.479 4.170 0.001 0.000 0.287 301 I C -2.047 174.172 176.117 0.170 0.000 1.054 301 I CA -1.643 59.691 61.300 0.057 0.000 1.218 301 I CB 1.328 39.292 38.000 -0.059 0.000 1.398 301 I HN 0.492 nan 8.210 nan 0.000 0.475 302 P HA 0.199 nan 4.420 nan 0.000 0.275 302 P C -0.963 176.500 177.300 0.272 0.000 1.227 302 P CA 0.049 63.229 63.100 0.133 0.000 0.781 302 P CB 0.413 32.152 31.700 0.066 0.000 0.906 303 F N -0.741 119.297 119.950 0.146 0.000 2.626 303 F HA 0.812 5.340 4.527 0.002 0.000 0.311 303 F C -0.951 174.907 175.800 0.096 0.000 1.088 303 F CA -1.153 56.927 58.000 0.133 0.000 0.949 303 F CB 1.422 40.522 39.000 0.168 0.000 1.322 303 F HN 0.206 nan 8.300 nan 0.000 0.461 304 S N 1.539 117.367 115.700 0.214 0.000 2.538 304 S HA 0.860 5.330 4.470 0.001 0.000 0.288 304 S C -1.944 172.735 174.600 0.132 0.000 1.108 304 S CA -0.468 57.734 58.200 0.004 0.000 0.971 304 S CB 1.655 64.820 63.200 -0.059 0.000 1.041 304 S HN 0.764 nan 8.310 nan 0.000 0.483 305 V N 3.956 123.929 119.914 0.098 0.000 2.686 305 V HA 0.636 4.757 4.120 0.001 0.000 0.306 305 V C -0.975 175.141 176.094 0.037 0.000 1.065 305 V CA -0.647 61.715 62.300 0.103 0.000 0.894 305 V CB 2.161 34.096 31.823 0.187 0.000 1.004 305 V HN 0.928 nan 8.190 nan 0.000 0.424 306 D N 1.334 121.748 120.400 0.024 0.000 2.579 306 D HA 0.866 5.506 4.640 0.001 0.000 0.257 306 D C -0.263 176.053 176.300 0.027 0.000 1.176 306 D CA 0.629 54.638 54.000 0.015 0.000 0.914 306 D CB 2.545 43.345 40.800 0.001 0.000 1.431 306 D HN 1.027 nan 8.370 nan 0.000 0.454 307 G N 0.711 109.529 108.800 0.030 0.000 2.337 307 G HA2 0.363 4.323 3.960 0.001 0.000 0.310 307 G HA3 0.363 4.323 3.960 0.001 0.000 0.310 307 G C -2.008 172.924 174.900 0.053 0.000 1.534 307 G CA -0.744 44.384 45.100 0.047 0.000 0.982 307 G HN 0.366 nan 8.290 nan 0.000 0.672 308 Q N 0.900 120.744 119.800 0.074 0.000 2.275 308 Q HA 0.464 4.805 4.340 0.001 0.000 0.266 308 Q C -2.316 173.794 176.000 0.183 0.000 1.002 308 Q CA -1.518 54.330 55.803 0.076 0.000 0.761 308 Q CB 2.900 31.648 28.738 0.017 0.000 1.255 308 Q HN 0.597 nan 8.270 nan 0.000 0.446 309 P HA 0.137 nan 4.420 nan 0.000 0.271 309 P C -0.692 176.652 177.300 0.072 0.000 1.244 309 P CA -0.297 62.864 63.100 0.101 0.000 0.793 309 P CB 0.498 32.249 31.700 0.085 0.000 0.984 310 A N 1.800 124.645 122.820 0.041 0.000 2.520 310 A HA 0.315 4.635 4.320 0.001 0.000 0.245 310 A C -1.946 175.654 177.584 0.028 0.000 1.072 310 A CA -0.750 51.304 52.037 0.029 0.000 0.761 310 A CB -1.564 17.441 19.000 0.008 0.000 1.004 310 A HN 0.392 nan 8.150 nan 0.000 0.499 311 P HA 0.212 nan 4.420 nan 0.000 0.272 311 P C 0.007 177.313 177.300 0.009 0.000 1.223 311 P CA -0.177 62.933 63.100 0.016 0.000 0.784 311 P CB 0.832 32.539 31.700 0.012 0.000 0.923 312 S N 1.708 117.404 115.700 -0.007 0.000 2.632 312 S HA 0.628 5.098 4.470 0.001 0.000 0.271 312 S C -0.335 174.246 174.600 -0.031 0.000 1.260 312 S CA -0.671 57.526 58.200 -0.006 0.000 1.010 312 S CB 0.293 63.487 63.200 -0.010 0.000 0.965 312 S HN 0.255 nan 8.310 nan 0.000 0.534 313 L N 0.787 121.988 121.223 -0.037 0.000 2.333 313 L HA 0.738 5.078 4.340 0.001 0.000 0.263 313 L C -0.127 176.668 176.870 -0.125 0.000 1.014 313 L CA -0.900 53.865 54.840 -0.125 0.000 0.820 313 L CB 2.176 44.135 42.059 -0.166 0.000 1.352 313 L HN 0.861 nan 8.230 nan 0.000 0.421 314 R N 0.772 121.140 120.500 -0.221 0.000 2.535 314 R HA 0.363 4.703 4.340 0.001 0.000 0.274 314 R C -2.309 173.874 176.300 -0.196 0.000 1.090 314 R CA -0.510 55.521 56.100 -0.115 0.000 0.930 314 R CB 1.503 31.775 30.300 -0.047 0.000 1.223 314 R HN 0.521 nan 8.270 nan 0.000 0.441 315 W N 4.886 126.171 121.300 -0.025 0.000 2.438 315 W HA 0.538 5.198 4.660 -0.000 0.000 0.324 315 W C -0.416 176.114 176.519 0.019 0.000 1.119 315 W CA -0.541 56.800 57.345 -0.007 0.000 1.221 315 W CB 1.331 30.795 29.460 0.006 0.000 1.253 315 W HN 0.227 nan 8.180 nan 0.000 0.555 316 L N 3.424 124.828 121.223 0.302 0.000 2.354 316 L HA 0.555 4.895 4.340 0.001 0.000 0.269 316 L C -1.104 175.882 176.870 0.193 0.000 1.005 316 L CA -1.191 53.758 54.840 0.181 0.000 0.819 316 L CB 1.661 43.768 42.059 0.080 0.000 1.311 316 L HN 0.220 nan 8.230 nan 0.000 0.423 317 F N 3.384 123.272 119.950 -0.103 0.000 2.477 317 F HA 0.435 4.963 4.527 0.000 0.000 0.335 317 F C 0.448 176.118 175.800 -0.216 0.000 1.130 317 F CA -0.899 56.901 58.000 -0.333 0.000 0.948 317 F CB 0.787 39.568 39.000 -0.365 0.000 1.154 317 F HN 0.561 nan 8.300 nan 0.000 0.439 318 N N 4.348 122.663 118.700 -0.641 0.000 2.716 318 N HA -0.213 4.528 4.740 0.001 0.000 0.250 318 N C 1.112 176.464 175.510 -0.263 0.000 1.033 318 N CA 1.485 54.219 53.050 -0.527 0.000 0.727 318 N CB -1.234 36.785 38.487 -0.780 0.000 0.950 318 N HN 1.389 nan 8.380 nan 0.000 0.541 319 G N -2.619 106.092 108.800 -0.148 0.000 2.253 319 G HA2 -0.319 3.641 3.960 0.001 0.000 0.251 319 G HA3 -0.319 3.641 3.960 0.001 0.000 0.251 319 G C 0.129 175.003 174.900 -0.044 0.000 0.998 319 G CA 0.612 45.665 45.100 -0.079 0.000 0.621 319 G HN 0.585 nan 8.290 nan 0.000 0.524 320 S N -0.326 115.350 115.700 -0.040 0.000 2.593 320 S HA 0.657 5.127 4.470 0.001 0.000 0.297 320 S C 0.509 175.141 174.600 0.054 0.000 1.112 320 S CA -0.399 57.804 58.200 0.005 0.000 1.043 320 S CB 2.404 65.606 63.200 0.003 0.000 1.054 320 S HN 0.790 nan 8.310 nan 0.000 0.516 321 V N 2.661 122.608 119.914 0.056 0.000 2.617 321 V HA 0.008 4.129 4.120 0.001 0.000 0.304 321 V C 0.049 176.207 176.094 0.106 0.000 1.040 321 V CA -0.064 62.285 62.300 0.081 0.000 1.149 321 V CB -0.028 31.832 31.823 0.062 0.000 0.914 321 V HN 0.634 nan 8.190 nan 0.000 0.487 322 L N 5.990 127.298 121.223 0.142 0.000 2.264 322 L HA 0.412 4.753 4.340 0.001 0.000 0.289 322 L C 0.127 177.056 176.870 0.097 0.000 1.044 322 L CA 0.262 55.177 54.840 0.124 0.000 0.807 322 L CB 0.615 42.761 42.059 0.146 0.000 1.192 322 L HN 0.669 nan 8.230 nan 0.000 0.425 323 N N 4.465 123.203 118.700 0.064 0.000 2.414 323 N HA 0.205 4.946 4.740 0.001 0.000 0.256 323 N C -0.926 174.613 175.510 0.048 0.000 1.029 323 N CA -0.517 52.568 53.050 0.059 0.000 0.948 323 N CB 0.747 39.262 38.487 0.048 0.000 1.102 323 N HN 0.629 nan 8.380 nan 0.000 0.496 324 E N 1.205 121.444 120.200 0.065 0.000 2.373 324 E HA 0.076 4.426 4.350 0.001 0.000 0.267 324 E C 0.399 177.046 176.600 0.078 0.000 1.032 324 E CA 0.126 56.566 56.400 0.067 0.000 0.889 324 E CB 0.878 30.639 29.700 0.101 0.000 0.984 324 E HN 0.620 nan 8.360 nan 0.000 0.425 325 T N -2.115 112.502 114.554 0.104 0.000 2.604 325 T HA 0.201 4.551 4.350 0.001 0.000 0.267 325 T C 1.013 175.779 174.700 0.110 0.000 0.923 325 T CA -0.162 62.010 62.100 0.119 0.000 1.077 325 T CB 0.831 69.815 68.868 0.193 0.000 1.392 325 T HN 0.351 nan 8.240 nan 0.000 0.531 326 S N -0.664 115.043 115.700 0.012 0.000 2.528 326 S HA 0.172 4.642 4.470 0.001 0.000 0.219 326 S C 0.991 175.443 174.600 -0.247 0.000 0.985 326 S CA -0.118 57.942 58.200 -0.233 0.000 0.914 326 S CB -0.778 62.147 63.200 -0.459 0.000 0.776 326 S HN 0.567 nan 8.310 nan 0.000 0.526 327 F N 1.203 121.206 119.950 0.089 0.000 2.717 327 F HA 0.539 5.066 4.527 0.000 0.000 0.295 327 F C 0.614 176.377 175.800 -0.061 0.000 1.117 327 F CA -0.449 57.564 58.000 0.021 0.000 1.361 327 F CB 0.299 39.260 39.000 -0.064 0.000 1.112 327 F HN 0.106 nan 8.300 nan 0.000 0.594 328 I N 1.516 122.175 120.570 0.149 0.000 2.476 328 I HA 0.303 4.473 4.170 0.001 0.000 0.281 328 I C -1.180 174.921 176.117 -0.027 0.000 1.040 328 I CA -0.677 60.558 61.300 -0.109 0.000 1.094 328 I CB 1.143 39.059 38.000 -0.142 0.000 1.219 328 I HN -0.109 nan 8.210 nan 0.000 0.450 329 F N 1.973 121.824 119.950 -0.165 0.000 2.686 329 F HA 0.677 5.204 4.527 0.000 0.000 0.311 329 F C -0.600 175.123 175.800 -0.128 0.000 1.128 329 F CA -0.970 56.956 58.000 -0.124 0.000 0.946 329 F CB 1.104 40.057 39.000 -0.078 0.000 1.336 329 F HN -0.009 nan 8.300 nan 0.000 0.457 330 T N 1.083 115.731 114.554 0.157 0.000 2.882 330 T HA 0.410 4.760 4.350 0.001 0.000 0.287 330 T C -1.109 173.738 174.700 0.245 0.000 0.992 330 T CA -0.388 61.782 62.100 0.117 0.000 1.076 330 T CB 1.063 70.045 68.868 0.190 0.000 0.961 330 T HN 0.714 nan 8.240 nan 0.000 0.490 331 E N 2.380 122.655 120.200 0.125 0.000 2.274 331 E HA 0.378 4.729 4.350 0.001 0.000 0.269 331 E C -1.427 175.177 176.600 0.007 0.000 0.891 331 E CA -0.569 55.934 56.400 0.171 0.000 0.784 331 E CB 0.928 30.742 29.700 0.190 0.000 1.225 331 E HN 0.409 nan 8.360 nan 0.000 0.412 332 F N 2.942 123.009 119.950 0.194 0.000 2.385 332 F HA 0.338 4.864 4.527 -0.001 0.000 0.336 332 F C 0.103 175.937 175.800 0.056 0.000 1.100 332 F CA -0.705 57.366 58.000 0.118 0.000 1.116 332 F CB 0.776 39.863 39.000 0.144 0.000 1.166 332 F HN 0.361 nan 8.300 nan 0.000 0.511 333 L N 2.701 124.033 121.223 0.183 0.000 2.292 333 L HA 0.201 4.542 4.340 0.001 0.000 0.284 333 L C 0.419 177.377 176.870 0.147 0.000 1.065 333 L CA -0.416 54.493 54.840 0.116 0.000 0.806 333 L CB 0.425 42.512 42.059 0.048 0.000 1.175 333 L HN 0.487 nan 8.230 nan 0.000 0.431 334 E N 4.756 125.020 120.200 0.107 0.000 2.829 334 E HA -0.108 4.243 4.350 0.001 0.000 0.264 334 E C -2.030 174.619 176.600 0.082 0.000 0.922 334 E CA -0.622 55.828 56.400 0.084 0.000 0.960 334 E CB 0.328 30.060 29.700 0.053 0.000 0.918 334 E HN 0.331 nan 8.360 nan 0.000 0.497 335 P HA -0.054 nan 4.420 nan 0.000 0.264 335 P C -0.978 176.359 177.300 0.061 0.000 1.173 335 P CA 0.370 63.510 63.100 0.066 0.000 0.761 335 P CB 0.518 32.238 31.700 0.032 0.000 0.794 336 A N 2.955 125.822 122.820 0.078 0.000 2.257 336 A HA 0.613 4.934 4.320 0.001 0.000 0.289 336 A C 0.171 177.780 177.584 0.042 0.000 1.095 336 A CA -0.218 51.855 52.037 0.061 0.000 0.836 336 A CB 0.173 19.224 19.000 0.085 0.000 1.111 336 A HN 0.574 nan 8.150 nan 0.000 0.497 337 A N 0.794 123.632 122.820 0.030 0.000 2.473 337 A HA 0.388 4.708 4.320 0.001 0.000 0.282 337 A C 0.879 178.476 177.584 0.023 0.000 1.163 337 A CA 0.596 52.646 52.037 0.022 0.000 0.827 337 A CB -1.296 17.713 19.000 0.015 0.000 1.098 337 A HN 1.092 nan 8.150 nan 0.000 0.515 338 N N 0.428 119.140 118.700 0.020 0.000 2.805 338 N HA -0.203 4.537 4.740 0.001 0.000 0.216 338 N C 0.046 175.570 175.510 0.022 0.000 0.930 338 N CA 1.698 54.758 53.050 0.017 0.000 1.376 338 N CB -1.052 37.443 38.487 0.014 0.000 0.939 338 N HN 0.901 nan 8.380 nan 0.000 0.583 339 E N 0.430 120.650 120.200 0.033 0.000 2.534 339 E HA -0.081 4.269 4.350 0.001 0.000 0.264 339 E C 1.012 177.632 176.600 0.033 0.000 0.981 339 E CA 0.955 57.380 56.400 0.043 0.000 0.948 339 E CB 0.684 30.428 29.700 0.074 0.000 0.934 339 E HN 0.226 nan 8.360 nan 0.000 0.459 340 T N 1.985 116.554 114.554 0.024 0.000 3.051 340 T HA -0.001 4.350 4.350 0.001 0.000 0.255 340 T C 0.592 175.299 174.700 0.011 0.000 1.085 340 T CA -0.058 62.051 62.100 0.015 0.000 1.109 340 T CB 0.360 69.234 68.868 0.011 0.000 0.921 340 T HN 0.240 nan 8.240 nan 0.000 0.488 341 V N 2.792 122.707 119.914 0.002 0.000 2.740 341 V HA 0.422 4.542 4.120 0.001 0.000 0.303 341 V C -0.249 175.801 176.094 -0.073 0.000 1.054 341 V CA -0.425 61.845 62.300 -0.051 0.000 1.106 341 V CB 0.449 32.215 31.823 -0.095 0.000 0.957 341 V HN 0.376 nan 8.190 nan 0.000 0.486 342 R N 5.349 125.798 120.500 -0.084 0.000 2.664 342 R HA 0.597 4.938 4.340 0.001 0.000 0.286 342 R C -1.036 175.155 176.300 -0.182 0.000 0.967 342 R CA -0.793 55.319 56.100 0.020 0.000 0.933 342 R CB 1.603 32.038 30.300 0.226 0.000 1.146 342 R HN 0.817 nan 8.270 nan 0.000 0.468 343 H N -0.335 118.763 119.070 0.048 0.000 2.747 343 H HA 0.665 5.221 4.556 -0.000 0.000 0.371 343 H C -0.026 175.030 175.328 -0.453 0.000 1.161 343 H CA -0.654 55.274 56.048 -0.199 0.000 1.167 343 H CB 2.466 32.160 29.762 -0.114 0.000 1.732 343 H HN 0.889 nan 8.280 nan 0.000 0.544 344 G N -0.161 108.093 108.800 -0.910 0.000 2.427 344 G HA2 0.406 4.367 3.960 0.001 0.000 0.306 344 G HA3 0.406 4.367 3.960 0.001 0.000 0.306 344 G C -1.658 172.786 174.900 -0.760 0.000 1.280 344 G CA -0.346 44.167 45.100 -0.978 0.000 0.837 344 G HN 0.697 nan 8.290 nan 0.000 0.482 345 c N -0.610 117.858 118.600 -0.219 0.000 2.626 345 c HA 0.708 5.278 4.570 0.001 0.000 0.310 345 c C -0.377 173.817 174.090 0.173 0.000 1.191 345 c CA -0.597 55.766 56.329 0.057 0.000 1.517 345 c CB 0.996 43.472 42.510 -0.056 0.000 2.102 345 c HN 0.830 nan 8.230 nan 0.000 0.479 346 L N 4.298 125.538 121.223 0.029 0.000 2.265 346 L HA 0.508 4.848 4.340 0.001 0.000 0.288 346 L C 0.091 176.703 176.870 -0.429 0.000 1.058 346 L CA 0.481 55.061 54.840 -0.435 0.000 0.809 346 L CB 0.096 41.527 42.059 -1.045 0.000 1.179 346 L HN 0.536 nan 8.230 nan 0.000 0.429 347 R N 5.502 125.629 120.500 -0.622 0.000 2.297 347 R HA 0.562 4.903 4.340 0.001 0.000 0.308 347 R C -1.343 174.538 176.300 -0.698 0.000 1.029 347 R CA -0.643 55.015 56.100 -0.737 0.000 0.929 347 R CB 1.139 30.631 30.300 -1.348 0.000 1.046 347 R HN 0.564 nan 8.270 nan 0.000 0.461 348 L N 3.345 124.306 121.223 -0.436 0.000 2.372 348 L HA 0.351 4.691 4.340 0.001 0.000 0.274 348 L C -0.506 176.241 176.870 -0.205 0.000 0.988 348 L CA -0.520 54.098 54.840 -0.370 0.000 0.833 348 L CB 1.690 43.446 42.059 -0.506 0.000 1.236 348 L HN 0.343 nan 8.230 nan 0.000 0.410 349 N N 3.851 122.464 118.700 -0.146 0.000 2.425 349 N HA 0.315 5.056 4.740 0.001 0.000 0.268 349 N C -0.475 175.101 175.510 0.110 0.000 0.991 349 N CA -0.438 52.598 53.050 -0.023 0.000 0.931 349 N CB 1.619 40.048 38.487 -0.097 0.000 1.130 349 N HN 0.390 nan 8.380 nan 0.000 0.493 350 Q N -1.360 118.556 119.800 0.193 0.000 2.478 350 Q HA -0.120 4.220 4.340 0.001 0.000 0.286 350 Q C -2.244 173.689 176.000 -0.112 0.000 1.299 350 Q CA 0.392 56.256 55.803 0.101 0.000 0.826 350 Q CB -2.059 26.746 28.738 0.112 0.000 1.199 350 Q HN 0.594 nan 8.270 nan 0.000 0.451 351 P HA 0.273 nan 4.420 nan 0.000 0.274 351 P C 0.208 177.264 177.300 -0.407 0.000 1.231 351 P CA 0.206 62.945 63.100 -0.603 0.000 0.790 351 P CB 1.314 32.140 31.700 -1.456 0.000 0.951 352 T N -2.876 111.477 114.554 -0.335 0.000 2.693 352 T HA 0.231 4.581 4.350 0.001 0.000 0.278 352 T C 1.598 176.227 174.700 -0.118 0.000 0.994 352 T CA -0.425 61.558 62.100 -0.195 0.000 1.033 352 T CB 0.282 69.011 68.868 -0.230 0.000 1.342 352 T HN 0.610 nan 8.240 nan 0.000 0.538 353 H N 0.380 119.442 119.070 -0.013 0.000 2.489 353 H HA -0.069 4.487 4.556 0.001 0.000 0.295 353 H C 1.815 177.190 175.328 0.078 0.000 1.082 353 H CA 1.899 57.971 56.048 0.039 0.000 1.295 353 H CB -0.803 28.960 29.762 0.002 0.000 1.380 353 H HN 0.487 nan 8.280 nan 0.000 0.548 354 V N -0.587 118.988 119.914 -0.566 0.000 3.141 354 V HA -0.072 4.049 4.120 0.001 0.000 0.265 354 V C 0.835 176.948 176.094 0.031 0.000 1.126 354 V CA 1.520 63.676 62.300 -0.239 0.000 1.141 354 V CB -0.804 30.849 31.823 -0.284 0.000 0.743 354 V HN 0.240 nan 8.190 nan 0.000 0.492 355 N N 0.753 119.457 118.700 0.007 0.000 2.322 355 N HA 0.129 4.869 4.740 0.001 0.000 0.194 355 N C -0.020 175.824 175.510 0.556 0.000 1.126 355 N CA -0.194 52.882 53.050 0.044 0.000 0.845 355 N CB -0.126 38.160 38.487 -0.334 0.000 0.976 355 N HN 0.461 nan 8.380 nan 0.000 0.475 356 N N 1.044 120.033 118.700 0.483 0.000 2.479 356 N HA 0.418 5.159 4.740 0.001 0.000 0.257 356 N C 0.799 176.542 175.510 0.389 0.000 1.232 356 N CA 0.628 53.909 53.050 0.386 0.000 0.920 356 N CB 1.080 39.682 38.487 0.190 0.000 1.105 356 N HN 0.303 nan 8.380 nan 0.000 0.444 357 G N 0.873 109.841 108.800 0.280 0.000 2.325 357 G HA2 -0.108 3.852 3.960 0.001 0.000 0.285 357 G HA3 -0.108 3.852 3.960 0.001 0.000 0.285 357 G C -1.451 173.511 174.900 0.104 0.000 1.303 357 G CA -0.877 44.252 45.100 0.049 0.000 0.970 357 G HN 0.485 nan 8.290 nan 0.000 0.490 358 N N 0.046 118.687 118.700 -0.099 0.000 2.472 358 N HA 0.569 5.309 4.740 0.001 0.000 0.277 358 N C -1.348 174.152 175.510 -0.017 0.000 1.081 358 N CA 0.143 53.202 53.050 0.015 0.000 0.973 358 N CB 0.957 39.420 38.487 -0.041 0.000 1.105 358 N HN 0.386 nan 8.380 nan 0.000 0.470 359 Y N 0.250 120.687 120.300 0.228 0.000 2.341 359 Y HA 0.326 4.877 4.550 0.001 0.000 0.338 359 Y C 0.369 176.453 175.900 0.306 0.000 0.965 359 Y CA -0.476 57.820 58.100 0.326 0.000 1.108 359 Y CB 1.697 40.333 38.460 0.294 0.000 1.180 359 Y HN 0.244 nan 8.280 nan 0.000 0.458 360 T N 5.000 119.782 114.554 0.380 0.000 2.824 360 T HA 0.423 4.773 4.350 0.001 0.000 0.282 360 T C -1.402 173.335 174.700 0.061 0.000 0.993 360 T CA -0.571 61.646 62.100 0.196 0.000 0.967 360 T CB 1.129 70.045 68.868 0.081 0.000 0.960 360 T HN 0.321 nan 8.240 nan 0.000 0.441 361 L N 4.761 125.844 121.223 -0.233 0.000 2.287 361 L HA 0.612 4.952 4.340 0.001 0.000 0.287 361 L C -1.197 175.438 176.870 -0.391 0.000 1.022 361 L CA -0.588 53.810 54.840 -0.738 0.000 0.814 361 L CB 0.490 41.848 42.059 -1.168 0.000 1.217 361 L HN 0.584 nan 8.230 nan 0.000 0.420 362 L N 5.326 126.339 121.223 -0.349 0.000 2.309 362 L HA 0.856 5.196 4.340 0.001 0.000 0.282 362 L C -0.078 176.669 176.870 -0.205 0.000 1.036 362 L CA -0.598 54.121 54.840 -0.200 0.000 0.806 362 L CB 1.549 43.530 42.059 -0.130 0.000 1.220 362 L HN 0.789 nan 8.230 nan 0.000 0.429 363 A N 2.715 125.454 122.820 -0.134 0.000 2.386 363 A HA 0.963 5.283 4.320 0.001 0.000 0.311 363 A C -0.965 176.585 177.584 -0.057 0.000 1.068 363 A CA -0.444 51.534 52.037 -0.098 0.000 0.743 363 A CB 1.912 20.866 19.000 -0.077 0.000 1.258 363 A HN 0.787 nan 8.150 nan 0.000 0.429 364 A N 2.161 124.956 122.820 -0.042 0.000 2.520 364 A HA 0.807 5.128 4.320 0.001 0.000 0.298 364 A C -0.945 176.624 177.584 -0.024 0.000 1.051 364 A CA -0.473 51.545 52.037 -0.032 0.000 0.690 364 A CB 1.309 20.285 19.000 -0.040 0.000 1.281 364 A HN 1.635 nan 8.150 nan 0.000 0.402 365 N N 1.292 119.978 118.700 -0.024 0.000 2.972 365 N HA 0.563 5.303 4.740 0.001 0.000 0.262 365 N C -2.792 172.645 175.510 -0.121 0.000 1.478 365 N CA -1.715 51.316 53.050 -0.033 0.000 0.841 365 N CB 0.456 38.967 38.487 0.039 0.000 1.512 365 N HN 0.046 nan 8.380 nan 0.000 0.548 366 P HA 0.032 nan 4.420 nan 0.000 0.218 366 P C 0.176 177.003 177.300 -0.787 0.000 1.146 366 P CA 1.387 64.143 63.100 -0.573 0.000 0.813 366 P CB -0.069 31.152 31.700 -0.799 0.000 0.778 367 F N -1.815 118.131 119.950 -0.007 0.000 2.664 367 F HA 0.474 5.002 4.527 0.002 0.000 0.303 367 F C 1.428 177.223 175.800 -0.007 0.000 1.092 367 F CA 0.255 58.251 58.000 -0.006 0.000 1.305 367 F CB 0.150 39.147 39.000 -0.005 0.000 1.054 367 F HN -0.129 nan 8.300 nan 0.000 0.565 368 G N -0.388 108.442 108.800 0.049 0.000 2.337 368 G HA2 0.451 4.411 3.960 0.001 0.000 0.298 368 G HA3 0.451 4.411 3.960 0.001 0.000 0.298 368 G C -1.889 173.017 174.900 0.012 0.000 1.335 368 G CA -0.959 44.164 45.100 0.039 0.000 0.875 368 G HN -0.063 nan 8.290 nan 0.000 0.579 369 Q N -1.174 118.628 119.800 0.004 0.000 2.484 369 Q HA 0.919 5.260 4.340 0.001 0.000 0.285 369 Q C -0.108 175.886 176.000 -0.009 0.000 1.097 369 Q CA -0.001 55.796 55.803 -0.011 0.000 0.802 369 Q CB 2.390 31.115 28.738 -0.021 0.000 1.444 369 Q HN 1.763 nan 8.270 nan 0.000 0.429 370 A N 0.333 123.139 122.820 -0.023 0.000 2.599 370 A HA 0.926 5.247 4.320 0.001 0.000 0.290 370 A C -1.417 176.141 177.584 -0.043 0.000 1.101 370 A CA -0.209 51.815 52.037 -0.022 0.000 0.674 370 A CB 1.539 20.531 19.000 -0.013 0.000 1.277 370 A HN 0.947 nan 8.150 nan 0.000 0.419 371 S N -0.811 114.868 115.700 -0.036 0.000 2.547 371 S HA 0.916 5.387 4.470 0.001 0.000 0.270 371 S C -0.736 173.847 174.600 -0.027 0.000 1.150 371 S CA -0.062 58.108 58.200 -0.051 0.000 0.850 371 S CB 1.374 64.549 63.200 -0.041 0.000 1.118 371 S HN 2.521 nan 8.310 nan 0.000 0.461 372 A N 1.157 123.959 122.820 -0.029 0.000 2.486 372 A HA 0.911 5.231 4.320 0.001 0.000 0.300 372 A C -0.646 176.967 177.584 0.049 0.000 1.048 372 A CA -0.732 51.314 52.037 0.016 0.000 0.696 372 A CB 1.755 20.772 19.000 0.028 0.000 1.278 372 A HN 1.174 nan 8.150 nan 0.000 0.405 373 S N 0.346 116.092 115.700 0.076 0.000 2.541 373 S HA 0.781 5.252 4.470 0.001 0.000 0.280 373 S C -0.689 173.988 174.600 0.128 0.000 1.112 373 S CA -0.451 57.819 58.200 0.118 0.000 0.925 373 S CB 1.416 64.666 63.200 0.083 0.000 1.067 373 S HN 1.331 nan 8.310 nan 0.000 0.479 374 I N -1.029 119.649 120.570 0.180 0.000 2.934 374 I HA 0.703 4.874 4.170 0.001 0.000 0.306 374 I C -0.712 175.507 176.117 0.171 0.000 1.110 374 I CA -1.047 60.343 61.300 0.150 0.000 1.019 374 I CB 1.588 39.677 38.000 0.148 0.000 1.227 374 I HN 0.619 nan 8.210 nan 0.000 0.434 375 M N 3.557 123.222 119.600 0.108 0.000 2.264 375 M HA 0.834 5.314 4.480 0.001 0.000 0.352 375 M C -1.267 175.063 176.300 0.049 0.000 1.173 375 M CA -0.278 55.078 55.300 0.093 0.000 1.075 375 M CB 1.325 33.947 32.600 0.036 0.000 1.621 375 M HN 1.016 nan 8.290 nan 0.000 0.457 376 A N 4.003 126.856 122.820 0.054 0.000 2.393 376 A HA 0.915 5.235 4.320 0.001 0.000 0.306 376 A C -1.483 175.861 177.584 -0.401 0.000 1.050 376 A CA -0.526 51.372 52.037 -0.232 0.000 0.724 376 A CB 1.378 20.210 19.000 -0.280 0.000 1.248 376 A HN 1.039 nan 8.150 nan 0.000 0.424 377 A N 1.127 123.514 122.820 -0.721 0.000 2.393 377 A HA 0.816 5.136 4.320 0.001 0.000 0.306 377 A C -1.487 175.499 177.584 -0.997 0.000 1.050 377 A CA -0.413 51.271 52.037 -0.589 0.000 0.724 377 A CB 0.692 19.540 19.000 -0.254 0.000 1.248 377 A HN 0.851 nan 8.150 nan 0.000 0.424 378 F N 2.761 122.558 119.950 -0.254 0.000 2.443 378 F HA 0.341 4.868 4.527 0.000 0.000 0.369 378 F C 0.755 176.449 175.800 -0.176 0.000 1.090 378 F CA -0.519 57.260 58.000 -0.368 0.000 1.129 378 F CB 1.562 40.261 39.000 -0.502 0.000 1.367 378 F HN 0.434 nan 8.300 nan 0.000 0.465 379 M N 0.549 120.136 119.600 -0.022 0.000 2.549 379 M HA 0.174 4.654 4.480 0.001 0.000 0.273 379 M C -0.491 175.806 176.300 -0.005 0.000 1.213 379 M CA -0.102 55.195 55.300 -0.005 0.000 0.976 379 M CB -0.878 31.713 32.600 -0.016 0.000 1.457 379 M HN 0.256 nan 8.290 nan 0.000 0.485 380 D N 1.411 121.818 120.400 0.011 0.000 2.361 380 D HA -0.025 4.615 4.640 0.001 0.000 0.239 380 D C 0.400 176.618 176.300 -0.138 0.000 1.200 380 D CA -0.094 53.886 54.000 -0.033 0.000 0.915 380 D CB 0.438 41.184 40.800 -0.090 0.000 1.170 380 D HN 0.225 nan 8.370 nan 0.000 0.444 381 N N 1.504 120.121 118.700 -0.138 0.000 2.394 381 N HA -0.058 4.682 4.740 0.001 0.000 0.277 381 N C -1.405 173.930 175.510 -0.292 0.000 1.346 381 N CA -1.130 51.814 53.050 -0.178 0.000 0.910 381 N CB 0.707 39.165 38.487 -0.050 0.000 1.201 381 N HN 0.153 nan 8.380 nan 0.000 0.488 382 P HA -0.085 nan 4.420 nan 0.000 0.230 382 P C -0.013 177.034 177.300 -0.422 0.000 1.158 382 P CA 0.887 63.682 63.100 -0.508 0.000 0.769 382 P CB 0.019 31.360 31.700 -0.599 0.000 0.807 383 F N -0.311 119.658 119.950 0.031 0.000 2.678 383 F HA 0.321 4.848 4.527 0.001 0.000 0.305 383 F C 1.214 177.062 175.800 0.080 0.000 1.090 383 F CA -1.568 56.463 58.000 0.051 0.000 1.272 383 F CB -0.814 38.218 39.000 0.052 0.000 1.060 383 F HN -0.083 nan 8.300 nan 0.000 0.576 384 E N 1.169 121.471 120.200 0.169 0.000 2.436 384 E HA -0.073 4.278 4.350 0.001 0.000 0.262 384 E C -0.316 176.423 176.600 0.231 0.000 1.063 384 E CA -0.443 56.075 56.400 0.198 0.000 0.944 384 E CB 0.549 30.347 29.700 0.163 0.000 0.950 384 E HN 0.075 nan 8.360 nan 0.000 0.444 385 F N 4.136 124.157 119.950 0.118 0.000 2.578 385 F HA 0.116 4.643 4.527 0.001 0.000 0.376 385 F C -0.303 175.542 175.800 0.074 0.000 1.085 385 F CA -0.218 57.835 58.000 0.089 0.000 1.260 385 F CB 0.298 39.342 39.000 0.074 0.000 1.095 385 F HN 0.334 nan 8.300 nan 0.000 0.573 386 N N 7.312 125.608 118.700 -0.674 0.000 2.443 386 N HA 0.445 5.185 4.740 0.001 0.000 0.269 386 N C -2.239 172.726 175.510 -0.907 0.000 0.985 386 N CA -2.159 50.508 53.050 -0.638 0.000 0.921 386 N CB 1.841 40.216 38.487 -0.187 0.000 1.195 386 N HN 0.244 nan 8.380 nan 0.000 0.492 387 P HA -0.054 nan 4.420 nan 0.000 0.215 387 P C -0.486 176.701 177.300 -0.187 0.000 1.157 387 P CA 1.214 64.021 63.100 -0.489 0.000 0.863 387 P CB 0.304 31.806 31.700 -0.329 0.000 0.787 388 E N 0.000 120.123 120.200 -0.128 0.000 2.725 388 E HA 0.000 4.350 4.350 0.001 0.000 0.291 388 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 388 E CB 0.000 29.714 29.700 0.024 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440