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 1wwa_1_X DATA FIRST_RESID 282 DATA SEQUENCE VSFPASVQLH TAVEMHHWcI PFSVDGQPAP SLRWLFNGSV LNETSFIFTE DATA SEQUENCE FLEPAANETV RHGcLRLNQP THVNNGNYTL LAANPFGQAS ASIMAAFMDN DATA SEQUENCE PFEFN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 282 V C 0.000 176.178 176.094 0.139 0.000 1.182 282 V CA 0.000 62.360 62.300 0.101 0.000 1.235 282 V CB 0.000 31.849 31.823 0.043 0.000 1.184 283 S N 2.360 118.104 115.700 0.074 0.000 2.498 283 S HA 0.678 5.148 4.470 -0.000 0.000 0.281 283 S C -0.608 174.069 174.600 0.127 0.000 1.265 283 S CA 0.200 58.407 58.200 0.012 0.000 1.071 283 S CB -0.741 62.456 63.200 -0.005 0.000 0.894 283 S HN 1.006 nan 8.310 nan 0.000 0.491 284 F N 3.196 123.147 119.950 0.002 0.000 2.745 284 F HA 0.774 5.301 4.527 -0.000 0.000 0.316 284 F C -2.564 173.237 175.800 0.001 0.000 1.155 284 F CA -2.170 55.830 58.000 0.001 0.000 0.937 284 F CB -0.433 38.568 39.000 0.002 0.000 1.361 284 F HN 0.309 nan 8.300 nan 0.000 0.472 285 P HA 0.424 nan 4.420 nan 0.000 0.275 285 P C -0.826 176.586 177.300 0.186 0.000 1.228 285 P CA -0.212 62.986 63.100 0.163 0.000 0.786 285 P CB 1.012 32.789 31.700 0.128 0.000 0.927 286 A N 2.153 125.016 122.820 0.071 0.000 2.520 286 A HA 0.446 4.766 4.320 -0.000 0.000 0.245 286 A C 0.652 178.287 177.584 0.085 0.000 1.072 286 A CA 0.083 52.155 52.037 0.059 0.000 0.761 286 A CB -0.541 18.468 19.000 0.016 0.000 1.004 286 A HN 0.710 nan 8.150 nan 0.000 0.499 287 S N 1.400 117.160 115.700 0.099 0.000 2.548 287 S HA 0.771 5.241 4.470 -0.000 0.000 0.286 287 S C -0.807 173.822 174.600 0.048 0.000 1.098 287 S CA -0.485 57.758 58.200 0.072 0.000 0.930 287 S CB 1.641 64.892 63.200 0.084 0.000 1.070 287 S HN 1.813 nan 8.310 nan 0.000 0.480 288 V N 1.693 121.620 119.914 0.022 0.000 3.147 288 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 288 V C -1.922 174.158 176.094 -0.023 0.000 1.209 288 V CA -0.381 61.923 62.300 0.006 0.000 1.023 288 V CB 2.117 33.941 31.823 0.001 0.000 1.059 288 V HN 1.234 nan 8.190 nan 0.000 0.435 289 Q N 3.959 123.733 119.800 -0.043 0.000 2.320 289 Q HA 0.627 4.967 4.340 -0.000 0.000 0.272 289 Q C -2.625 173.267 176.000 -0.179 0.000 1.023 289 Q CA -0.649 55.083 55.803 -0.118 0.000 0.855 289 Q CB 2.215 30.881 28.738 -0.120 0.000 1.367 289 Q HN 0.609 nan 8.270 nan 0.000 0.406 290 L N 2.840 123.917 121.223 -0.242 0.000 2.333 290 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 290 L C -0.486 176.159 176.870 -0.376 0.000 1.010 290 L CA -0.390 54.326 54.840 -0.207 0.000 0.818 290 L CB 1.871 43.875 42.059 -0.092 0.000 1.306 290 L HN 0.771 nan 8.230 nan 0.000 0.430 291 H N -0.312 118.755 119.070 -0.004 0.000 2.864 291 H HA 0.373 4.929 4.556 -0.000 0.000 0.354 291 H C -0.672 174.651 175.328 -0.009 0.000 1.208 291 H CA -0.844 55.201 56.048 -0.005 0.000 1.191 291 H CB 1.457 31.216 29.762 -0.005 0.000 1.889 291 H HN 0.393 nan 8.280 nan 0.000 0.574 292 T N 1.501 116.144 114.554 0.149 0.000 2.866 292 T HA 0.144 4.494 4.350 -0.000 0.000 0.293 292 T C 0.604 175.331 174.700 0.045 0.000 1.005 292 T CA -0.053 62.087 62.100 0.066 0.000 1.162 292 T CB -0.075 68.822 68.868 0.049 0.000 0.968 292 T HN 0.576 nan 8.240 nan 0.000 0.530 293 A N 3.396 126.227 122.820 0.018 0.000 2.462 293 A HA 0.523 4.843 4.320 -0.000 0.000 0.243 293 A C 0.184 177.755 177.584 -0.021 0.000 1.076 293 A CA -0.466 51.569 52.037 -0.003 0.000 0.773 293 A CB 0.401 19.394 19.000 -0.012 0.000 1.010 293 A HN 0.757 nan 8.150 nan 0.000 0.493 294 V N 2.077 121.965 119.914 -0.043 0.000 2.925 294 V HA 0.474 4.594 4.120 -0.000 0.000 0.311 294 V C -0.354 175.669 176.094 -0.118 0.000 1.104 294 V CA -0.711 61.547 62.300 -0.070 0.000 0.954 294 V CB 1.891 33.673 31.823 -0.069 0.000 1.022 294 V HN 1.048 nan 8.190 nan 0.000 0.427 295 E N 5.779 125.889 120.200 -0.150 0.000 2.259 295 E HA 0.443 4.793 4.350 -0.000 0.000 0.281 295 E C -0.187 176.189 176.600 -0.373 0.000 1.027 295 E CA -0.581 55.691 56.400 -0.212 0.000 0.838 295 E CB 1.100 30.698 29.700 -0.169 0.000 1.066 295 E HN 0.714 nan 8.360 nan 0.000 0.401 296 M N 2.450 121.823 119.600 -0.380 0.000 2.159 296 M HA 0.193 4.672 4.480 -0.000 0.000 0.293 296 M C -0.156 175.852 176.300 -0.488 0.000 1.186 296 M CA -0.051 54.976 55.300 -0.455 0.000 1.073 296 M CB 0.279 32.581 32.600 -0.497 0.000 1.419 296 M HN 0.541 nan 8.290 nan 0.000 0.490 297 H N -0.593 118.506 119.070 0.048 0.000 2.369 297 H HA 0.311 4.866 4.556 -0.000 0.000 0.228 297 H C -0.987 174.549 175.328 0.347 0.000 1.548 297 H CA -0.195 55.955 56.048 0.170 0.000 1.275 297 H CB -0.349 29.570 29.762 0.261 0.000 1.549 297 H HN 0.483 nan 8.280 nan 0.000 0.542 298 H N 0.837 119.966 119.070 0.098 0.000 2.668 298 H HA 0.022 4.578 4.556 -0.000 0.000 0.303 298 H C -0.703 174.670 175.328 0.074 0.000 1.074 298 H CA -0.547 55.563 56.048 0.104 0.000 1.406 298 H CB 0.917 30.698 29.762 0.033 0.000 1.442 298 H HN 0.499 nan 8.280 nan 0.000 0.482 299 W N 2.766 124.123 121.300 0.095 0.000 2.719 299 W HA 0.430 5.090 4.660 -0.000 0.000 0.352 299 W C -0.613 175.887 176.519 -0.031 0.000 1.085 299 W CA -0.590 56.802 57.345 0.079 0.000 1.187 299 W CB 1.528 31.115 29.460 0.210 0.000 1.417 299 W HN 0.466 nan 8.180 nan 0.000 0.557 300 c N 3.922 122.698 118.600 0.293 0.000 2.481 300 c HA 0.667 5.237 4.570 -0.000 0.000 0.324 300 c C -0.694 173.471 174.090 0.125 0.000 1.170 300 c CA -0.746 55.646 56.329 0.105 0.000 1.361 300 c CB -0.569 41.965 42.510 0.039 0.000 1.977 300 c HN 0.587 nan 8.230 nan 0.000 0.459 301 I N 7.517 128.113 120.570 0.045 0.000 2.307 301 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 301 I C -2.005 174.219 176.117 0.180 0.000 1.054 301 I CA -1.642 59.709 61.300 0.084 0.000 1.218 301 I CB 1.279 39.278 38.000 -0.003 0.000 1.398 301 I HN 0.501 nan 8.210 nan 0.000 0.475 302 P HA 0.148 nan 4.420 nan 0.000 0.271 302 P C -0.940 176.503 177.300 0.238 0.000 1.216 302 P CA 0.122 63.283 63.100 0.102 0.000 0.771 302 P CB 0.325 32.058 31.700 0.055 0.000 0.864 303 F N -0.563 119.484 119.950 0.161 0.000 2.645 303 F HA 0.791 5.318 4.527 -0.000 0.000 0.310 303 F C -1.155 174.737 175.800 0.153 0.000 1.102 303 F CA -1.070 57.022 58.000 0.153 0.000 0.952 303 F CB 1.090 40.190 39.000 0.168 0.000 1.326 303 F HN 0.072 nan 8.300 nan 0.000 0.456 304 S N 1.384 117.322 115.700 0.396 0.000 2.538 304 S HA 0.813 5.283 4.470 -0.000 0.000 0.288 304 S C -1.527 173.219 174.600 0.242 0.000 1.108 304 S CA -0.732 57.598 58.200 0.218 0.000 0.971 304 S CB 1.982 65.276 63.200 0.157 0.000 1.041 304 S HN 0.671 nan 8.310 nan 0.000 0.483 305 V N 2.876 122.897 119.914 0.178 0.000 2.612 305 V HA 0.494 4.614 4.120 -0.000 0.000 0.301 305 V C -1.159 174.971 176.094 0.059 0.000 1.059 305 V CA -0.600 61.783 62.300 0.137 0.000 0.886 305 V CB 2.070 34.019 31.823 0.209 0.000 1.007 305 V HN 0.820 nan 8.190 nan 0.000 0.426 306 D N 2.213 122.632 120.400 0.031 0.000 2.419 306 D HA 0.885 5.525 4.640 -0.000 0.000 0.234 306 D C -0.036 176.275 176.300 0.018 0.000 1.014 306 D CA 0.495 54.503 54.000 0.012 0.000 0.919 306 D CB 2.486 43.287 40.800 0.002 0.000 1.366 306 D HN 0.958 nan 8.370 nan 0.000 0.490 307 G N 0.975 109.783 108.800 0.012 0.000 2.329 307 G HA2 0.321 4.280 3.960 -0.000 0.000 0.308 307 G HA3 0.321 4.280 3.960 -0.000 0.000 0.308 307 G C -1.934 172.982 174.900 0.027 0.000 1.587 307 G CA -0.721 44.394 45.100 0.023 0.000 0.978 307 G HN 0.352 nan 8.290 nan 0.000 0.685 308 Q N 0.936 120.757 119.800 0.035 0.000 2.263 308 Q HA 0.484 4.824 4.340 -0.000 0.000 0.266 308 Q C -2.511 173.581 176.000 0.153 0.000 1.002 308 Q CA -1.525 54.306 55.803 0.047 0.000 0.790 308 Q CB 3.125 31.857 28.738 -0.009 0.000 1.272 308 Q HN 0.575 nan 8.270 nan 0.000 0.435 309 P HA 0.141 nan 4.420 nan 0.000 0.270 309 P C -0.677 176.666 177.300 0.072 0.000 1.223 309 P CA -0.243 62.919 63.100 0.103 0.000 0.785 309 P CB 0.442 32.196 31.700 0.090 0.000 0.923 310 A N 3.376 126.216 122.820 0.034 0.000 2.566 310 A HA 0.209 4.529 4.320 -0.000 0.000 0.245 310 A C -1.571 176.027 177.584 0.025 0.000 1.056 310 A CA -0.572 51.476 52.037 0.019 0.000 0.757 310 A CB -1.519 17.475 19.000 -0.011 0.000 0.979 310 A HN 0.444 nan 8.150 nan 0.000 0.508 311 P HA 0.248 nan 4.420 nan 0.000 0.274 311 P C -0.174 177.135 177.300 0.014 0.000 1.256 311 P CA -0.287 62.825 63.100 0.021 0.000 0.795 311 P CB 0.754 32.464 31.700 0.017 0.000 1.038 312 S N 0.142 115.841 115.700 -0.001 0.000 2.565 312 S HA 0.667 5.137 4.470 -0.000 0.000 0.290 312 S C -0.081 174.496 174.600 -0.039 0.000 1.150 312 S CA -0.833 57.366 58.200 -0.002 0.000 1.058 312 S CB 0.477 63.673 63.200 -0.006 0.000 1.032 312 S HN 0.295 nan 8.310 nan 0.000 0.510 313 L N 1.645 122.842 121.223 -0.044 0.000 2.330 313 L HA 0.741 5.081 4.340 -0.000 0.000 0.271 313 L C 0.104 176.885 176.870 -0.148 0.000 1.013 313 L CA -0.990 53.751 54.840 -0.164 0.000 0.816 313 L CB 1.525 43.430 42.059 -0.256 0.000 1.287 313 L HN 0.664 nan 8.230 nan 0.000 0.435 314 R N 0.608 120.951 120.500 -0.262 0.000 2.626 314 R HA 0.489 4.829 4.340 -0.000 0.000 0.274 314 R C -1.911 174.242 176.300 -0.245 0.000 1.031 314 R CA -0.549 55.471 56.100 -0.133 0.000 0.898 314 R CB 2.280 32.542 30.300 -0.063 0.000 1.222 314 R HN 0.447 nan 8.270 nan 0.000 0.455 315 W N 2.715 124.006 121.300 -0.016 0.000 2.719 315 W HA 0.655 5.314 4.660 -0.000 0.000 0.352 315 W C -0.646 175.883 176.519 0.016 0.000 1.085 315 W CA -0.582 56.767 57.345 0.006 0.000 1.187 315 W CB 1.265 30.744 29.460 0.032 0.000 1.417 315 W HN 0.098 nan 8.180 nan 0.000 0.557 316 L N 2.351 123.759 121.223 0.308 0.000 2.381 316 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 316 L C -1.342 175.608 176.870 0.133 0.000 0.997 316 L CA -1.106 53.829 54.840 0.158 0.000 0.818 316 L CB 1.897 43.998 42.059 0.070 0.000 1.310 316 L HN 0.219 nan 8.230 nan 0.000 0.416 317 F N 3.632 123.493 119.950 -0.149 0.000 2.460 317 F HA 0.440 4.967 4.527 -0.000 0.000 0.341 317 F C 0.456 176.117 175.800 -0.231 0.000 1.130 317 F CA -0.830 56.938 58.000 -0.386 0.000 0.962 317 F CB 0.719 39.461 39.000 -0.429 0.000 1.171 317 F HN 0.555 nan 8.300 nan 0.000 0.436 318 N N 4.294 122.540 118.700 -0.755 0.000 2.727 318 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 318 N C 1.016 176.348 175.510 -0.297 0.000 1.048 318 N CA 1.512 54.203 53.050 -0.599 0.000 0.714 318 N CB -1.199 36.764 38.487 -0.873 0.000 0.959 318 N HN 1.382 nan 8.380 nan 0.000 0.544 319 G N -2.937 105.757 108.800 -0.177 0.000 2.199 319 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 319 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 319 G C 0.068 174.931 174.900 -0.062 0.000 0.982 319 G CA 0.550 45.592 45.100 -0.097 0.000 0.632 319 G HN 0.616 nan 8.290 nan 0.000 0.529 320 S N -0.708 114.957 115.700 -0.058 0.000 2.600 320 S HA 0.684 5.154 4.470 -0.000 0.000 0.300 320 S C 0.427 175.045 174.600 0.030 0.000 1.087 320 S CA -0.356 57.836 58.200 -0.014 0.000 0.965 320 S CB 2.479 65.670 63.200 -0.016 0.000 1.089 320 S HN 0.889 nan 8.310 nan 0.000 0.496 321 V N 2.325 122.262 119.914 0.038 0.000 2.720 321 V HA -0.001 4.119 4.120 -0.000 0.000 0.307 321 V C -0.071 176.076 176.094 0.088 0.000 1.071 321 V CA 0.087 62.426 62.300 0.065 0.000 1.199 321 V CB -0.256 31.597 31.823 0.051 0.000 0.900 321 V HN 0.627 nan 8.190 nan 0.000 0.494 322 L N 6.104 127.402 121.223 0.126 0.000 2.280 322 L HA 0.507 4.847 4.340 -0.000 0.000 0.287 322 L C -0.009 176.921 176.870 0.099 0.000 1.023 322 L CA 0.015 54.923 54.840 0.115 0.000 0.819 322 L CB 1.063 43.206 42.059 0.140 0.000 1.212 322 L HN 0.619 nan 8.230 nan 0.000 0.420 323 N N 4.637 123.374 118.700 0.063 0.000 2.444 323 N HA 0.179 4.919 4.740 -0.000 0.000 0.271 323 N C -0.741 174.794 175.510 0.041 0.000 1.069 323 N CA -0.337 52.747 53.050 0.056 0.000 0.965 323 N CB 1.203 39.715 38.487 0.042 0.000 1.092 323 N HN 0.626 nan 8.380 nan 0.000 0.476 324 E N 0.949 121.183 120.200 0.057 0.000 2.344 324 E HA 0.072 4.422 4.350 -0.000 0.000 0.270 324 E C 0.630 177.252 176.600 0.038 0.000 1.021 324 E CA 0.089 56.521 56.400 0.054 0.000 0.887 324 E CB 0.806 30.565 29.700 0.099 0.000 0.997 324 E HN 0.599 nan 8.360 nan 0.000 0.429 325 T N -1.347 113.228 114.554 0.035 0.000 2.819 325 T HA 0.214 4.564 4.350 -0.000 0.000 0.271 325 T C 1.013 175.649 174.700 -0.106 0.000 0.986 325 T CA -0.462 61.623 62.100 -0.026 0.000 0.989 325 T CB 1.001 69.886 68.868 0.028 0.000 1.396 325 T HN 0.284 nan 8.240 nan 0.000 0.597 326 S N -0.564 114.886 115.700 -0.417 0.000 2.593 326 S HA 0.205 4.675 4.470 -0.000 0.000 0.217 326 S C 0.512 174.721 174.600 -0.652 0.000 0.966 326 S CA -0.257 57.540 58.200 -0.672 0.000 0.914 326 S CB -0.564 62.096 63.200 -0.900 0.000 0.776 326 S HN 0.592 nan 8.310 nan 0.000 0.523 327 F N 0.987 121.037 119.950 0.167 0.000 2.706 327 F HA 0.551 5.078 4.527 -0.000 0.000 0.313 327 F C 0.321 176.150 175.800 0.049 0.000 1.096 327 F CA -0.862 57.218 58.000 0.134 0.000 1.219 327 F CB 0.370 39.378 39.000 0.014 0.000 1.051 327 F HN 0.064 nan 8.300 nan 0.000 0.568 328 I N 1.571 122.259 120.570 0.196 0.000 2.560 328 I HA 0.298 4.468 4.170 -0.000 0.000 0.283 328 I C -1.361 174.738 176.117 -0.031 0.000 1.115 328 I CA -0.598 60.636 61.300 -0.109 0.000 1.066 328 I CB 1.528 39.452 38.000 -0.127 0.000 1.221 328 I HN -0.100 nan 8.210 nan 0.000 0.450 329 F N 1.878 121.731 119.950 -0.163 0.000 2.713 329 F HA 0.617 5.144 4.527 -0.000 0.000 0.311 329 F C -0.597 175.142 175.800 -0.101 0.000 1.141 329 F CA -1.015 56.913 58.000 -0.119 0.000 0.939 329 F CB 0.880 39.830 39.000 -0.085 0.000 1.325 329 F HN 0.007 nan 8.300 nan 0.000 0.453 330 T N 1.157 115.775 114.554 0.108 0.000 2.869 330 T HA 0.416 4.766 4.350 -0.000 0.000 0.295 330 T C -0.942 173.882 174.700 0.206 0.000 0.987 330 T CA -0.261 61.911 62.100 0.119 0.000 1.109 330 T CB 0.955 69.950 68.868 0.212 0.000 0.932 330 T HN 0.720 nan 8.240 nan 0.000 0.518 331 E N 2.110 122.369 120.200 0.098 0.000 2.263 331 E HA 0.422 4.772 4.350 -0.000 0.000 0.268 331 E C -1.435 175.157 176.600 -0.013 0.000 0.884 331 E CA -0.623 55.863 56.400 0.144 0.000 0.766 331 E CB 1.003 30.810 29.700 0.178 0.000 1.196 331 E HN 0.405 nan 8.360 nan 0.000 0.416 332 F N 3.300 123.371 119.950 0.202 0.000 2.397 332 F HA 0.374 4.901 4.527 -0.000 0.000 0.331 332 F C 0.580 176.422 175.800 0.071 0.000 1.090 332 F CA -0.519 57.562 58.000 0.135 0.000 1.065 332 F CB 0.871 39.967 39.000 0.160 0.000 1.184 332 F HN 0.310 nan 8.300 nan 0.000 0.499 333 L N 1.110 122.469 121.223 0.226 0.000 2.543 333 L HA 0.272 4.612 4.340 -0.000 0.000 0.231 333 L C 0.551 177.525 176.870 0.173 0.000 1.194 333 L CA -0.890 54.036 54.840 0.144 0.000 0.823 333 L CB 0.266 42.378 42.059 0.089 0.000 1.374 333 L HN 0.455 nan 8.230 nan 0.000 0.507 334 E N 1.051 121.319 120.200 0.115 0.000 2.366 334 E HA 0.214 4.564 4.350 -0.000 0.000 0.266 334 E C -2.150 174.507 176.600 0.095 0.000 1.051 334 E CA -1.497 54.958 56.400 0.093 0.000 0.884 334 E CB 0.814 30.552 29.700 0.064 0.000 1.006 334 E HN 0.261 nan 8.360 nan 0.000 0.417 335 P HA 0.127 nan 4.420 nan 0.000 0.276 335 P C 0.077 177.410 177.300 0.055 0.000 1.253 335 P CA -0.059 63.077 63.100 0.060 0.000 0.766 335 P CB 0.985 32.700 31.700 0.024 0.000 0.845 336 A N 4.063 126.925 122.820 0.071 0.000 1.986 336 A HA 0.047 4.367 4.320 -0.000 0.000 0.220 336 A C 1.664 179.270 177.584 0.037 0.000 1.171 336 A CA 2.371 54.443 52.037 0.058 0.000 0.640 336 A CB -1.075 17.970 19.000 0.075 0.000 0.811 336 A HN 0.823 nan 8.150 nan 0.000 0.451 337 A N -2.035 120.803 122.820 0.030 0.000 3.779 337 A HA -0.278 4.042 4.320 -0.000 0.000 0.240 337 A C 1.371 178.966 177.584 0.019 0.000 0.903 337 A CA 1.680 53.729 52.037 0.020 0.000 1.633 337 A CB -2.330 16.680 19.000 0.018 0.000 0.917 337 A HN 0.740 nan 8.150 nan 0.000 0.761 338 N N 0.082 118.798 118.700 0.026 0.000 2.297 338 N HA 0.057 4.797 4.740 -0.000 0.000 0.204 338 N C 0.628 176.151 175.510 0.022 0.000 1.036 338 N CA 0.731 53.795 53.050 0.023 0.000 0.991 338 N CB 0.198 38.703 38.487 0.029 0.000 1.198 338 N HN 0.707 nan 8.380 nan 0.000 0.515 339 E N -0.345 119.875 120.200 0.032 0.000 2.569 339 E HA 0.016 4.366 4.350 -0.000 0.000 0.258 339 E C 0.953 177.561 176.600 0.012 0.000 1.390 339 E CA 0.312 56.727 56.400 0.026 0.000 1.049 339 E CB 0.243 29.969 29.700 0.043 0.000 1.009 339 E HN 0.469 nan 8.360 nan 0.000 0.580 340 T N -2.708 111.847 114.554 0.001 0.000 3.023 340 T HA 0.117 4.467 4.350 -0.000 0.000 0.249 340 T C 0.854 175.541 174.700 -0.021 0.000 1.050 340 T CA 0.048 62.142 62.100 -0.009 0.000 1.088 340 T CB -0.311 68.550 68.868 -0.011 0.000 0.946 340 T HN 0.268 nan 8.240 nan 0.000 0.480 341 V N 1.051 120.942 119.914 -0.038 0.000 3.209 341 V HA 0.290 4.410 4.120 -0.000 0.000 0.305 341 V C 0.310 176.324 176.094 -0.132 0.000 1.127 341 V CA -0.565 61.666 62.300 -0.114 0.000 1.235 341 V CB -0.261 31.415 31.823 -0.245 0.000 0.987 341 V HN 0.342 nan 8.190 nan 0.000 0.499 342 R N 0.706 121.115 120.500 -0.153 0.000 2.538 342 R HA 0.494 4.834 4.340 -0.000 0.000 0.292 342 R C -0.941 175.326 176.300 -0.055 0.000 1.008 342 R CA -0.561 55.547 56.100 0.014 0.000 0.896 342 R CB 1.379 31.796 30.300 0.195 0.000 1.187 342 R HN 0.891 nan 8.270 nan 0.000 0.440 343 H N 0.645 119.795 119.070 0.133 0.000 2.567 343 H HA 0.738 5.294 4.556 -0.000 0.000 0.345 343 H C 0.226 175.330 175.328 -0.374 0.000 1.169 343 H CA -0.569 55.406 56.048 -0.121 0.000 1.227 343 H CB 2.299 32.011 29.762 -0.085 0.000 1.607 343 H HN 0.856 nan 8.280 nan 0.000 0.534 344 G N -0.439 107.819 108.800 -0.904 0.000 2.494 344 G HA2 0.416 4.375 3.960 -0.000 0.000 0.308 344 G HA3 0.416 4.375 3.960 -0.000 0.000 0.308 344 G C -1.660 172.702 174.900 -0.897 0.000 1.263 344 G CA -0.307 44.172 45.100 -1.034 0.000 0.840 344 G HN 0.711 nan 8.290 nan 0.000 0.479 345 c N -0.748 117.635 118.600 -0.361 0.000 2.783 345 c HA 0.669 5.239 4.570 -0.000 0.000 0.312 345 c C -0.627 173.544 174.090 0.135 0.000 1.182 345 c CA -0.590 55.725 56.329 -0.023 0.000 1.432 345 c CB 1.039 43.501 42.510 -0.080 0.000 1.933 345 c HN 0.845 nan 8.230 nan 0.000 0.473 346 L N 4.462 125.708 121.223 0.039 0.000 2.261 346 L HA 0.518 4.858 4.340 -0.000 0.000 0.289 346 L C 0.117 176.745 176.870 -0.403 0.000 1.059 346 L CA 0.468 55.072 54.840 -0.394 0.000 0.816 346 L CB -0.013 41.411 42.059 -1.059 0.000 1.191 346 L HN 0.541 nan 8.230 nan 0.000 0.431 347 R N 5.142 125.294 120.500 -0.579 0.000 2.349 347 R HA 0.538 4.878 4.340 -0.000 0.000 0.299 347 R C -1.285 174.645 176.300 -0.616 0.000 1.027 347 R CA -0.726 55.019 56.100 -0.592 0.000 0.958 347 R CB 1.327 31.115 30.300 -0.852 0.000 1.047 347 R HN 0.542 nan 8.270 nan 0.000 0.468 348 L N 3.058 124.067 121.223 -0.357 0.000 2.372 348 L HA 0.306 4.646 4.340 -0.000 0.000 0.273 348 L C 0.598 177.374 176.870 -0.156 0.000 0.989 348 L CA -0.139 54.515 54.840 -0.310 0.000 0.841 348 L CB 1.607 43.390 42.059 -0.459 0.000 1.225 348 L HN 0.434 nan 8.230 nan 0.000 0.414 349 N N 1.391 120.020 118.700 -0.118 0.000 2.299 349 N HA 0.104 4.844 4.740 -0.000 0.000 0.187 349 N C -0.172 175.422 175.510 0.139 0.000 1.099 349 N CA 0.405 53.391 53.050 -0.106 0.000 0.867 349 N CB 0.475 38.893 38.487 -0.115 0.000 0.974 349 N HN 0.593 nan 8.380 nan 0.000 0.477 350 Q N 0.044 119.871 119.800 0.044 0.000 2.507 350 Q HA 0.194 4.534 4.340 -0.000 0.000 0.317 350 Q C -2.602 173.340 176.000 -0.097 0.000 0.798 350 Q CA -0.928 54.872 55.803 -0.005 0.000 1.063 350 Q CB 1.699 30.337 28.738 -0.167 0.000 1.410 350 Q HN 0.165 nan 8.270 nan 0.000 0.386 351 P HA 0.136 nan 4.420 nan 0.000 0.274 351 P C 0.003 177.209 177.300 -0.157 0.000 1.237 351 P CA 0.383 63.280 63.100 -0.338 0.000 0.793 351 P CB 1.403 32.631 31.700 -0.787 0.000 0.977 352 T N -3.483 110.971 114.554 -0.167 0.000 2.696 352 T HA 0.241 4.591 4.350 -0.000 0.000 0.291 352 T C 1.459 176.152 174.700 -0.012 0.000 1.095 352 T CA -0.487 61.599 62.100 -0.023 0.000 1.026 352 T CB 0.452 69.307 68.868 -0.023 0.000 1.390 352 T HN 0.591 nan 8.240 nan 0.000 0.513 353 H N 0.733 119.819 119.070 0.026 0.000 2.489 353 H HA -0.066 4.490 4.556 -0.000 0.000 0.295 353 H C 2.026 177.403 175.328 0.082 0.000 1.082 353 H CA 1.943 58.028 56.048 0.062 0.000 1.295 353 H CB -1.342 28.446 29.762 0.044 0.000 1.380 353 H HN 0.539 nan 8.280 nan 0.000 0.548 354 V N -0.326 119.251 119.914 -0.563 0.000 2.867 354 V HA -0.155 3.965 4.120 -0.000 0.000 0.260 354 V C 1.205 177.265 176.094 -0.058 0.000 1.099 354 V CA 1.871 63.999 62.300 -0.287 0.000 1.122 354 V CB -0.905 30.736 31.823 -0.303 0.000 0.708 354 V HN 0.228 nan 8.190 nan 0.000 0.490 355 N N 0.419 119.052 118.700 -0.112 0.000 2.412 355 N HA 0.087 4.827 4.740 -0.000 0.000 0.184 355 N C 0.090 175.789 175.510 0.316 0.000 1.101 355 N CA -0.045 52.892 53.050 -0.188 0.000 0.881 355 N CB -0.177 38.020 38.487 -0.483 0.000 0.969 355 N HN 0.484 nan 8.380 nan 0.000 0.459 356 N N 0.810 119.746 118.700 0.394 0.000 2.492 356 N HA 0.383 5.123 4.740 -0.000 0.000 0.262 356 N C 0.576 176.406 175.510 0.533 0.000 1.202 356 N CA 0.540 53.836 53.050 0.410 0.000 0.926 356 N CB 1.128 39.746 38.487 0.218 0.000 1.078 356 N HN 0.283 nan 8.380 nan 0.000 0.454 357 G N 0.794 109.902 108.800 0.513 0.000 2.344 357 G HA2 0.049 4.009 3.960 -0.000 0.000 0.282 357 G HA3 0.049 4.009 3.960 -0.000 0.000 0.282 357 G C -1.448 173.647 174.900 0.326 0.000 1.281 357 G CA -0.886 44.406 45.100 0.321 0.000 0.877 357 G HN 0.557 nan 8.290 nan 0.000 0.494 358 N N -0.532 118.195 118.700 0.045 0.000 2.426 358 N HA 0.670 5.410 4.740 -0.000 0.000 0.275 358 N C -1.525 174.059 175.510 0.124 0.000 1.019 358 N CA -0.285 52.836 53.050 0.118 0.000 0.941 358 N CB 0.669 39.148 38.487 -0.014 0.000 1.123 358 N HN 0.398 nan 8.380 nan 0.000 0.486 359 Y N 0.958 121.386 120.300 0.214 0.000 2.377 359 Y HA 0.464 5.014 4.550 -0.000 0.000 0.339 359 Y C 0.093 176.159 175.900 0.276 0.000 1.011 359 Y CA -0.614 57.674 58.100 0.313 0.000 1.093 359 Y CB 2.066 40.729 38.460 0.339 0.000 1.201 359 Y HN 0.324 nan 8.280 nan 0.000 0.455 360 T N 4.485 119.268 114.554 0.382 0.000 2.886 360 T HA 0.500 4.850 4.350 -0.000 0.000 0.292 360 T C -1.641 173.096 174.700 0.062 0.000 1.012 360 T CA -0.601 61.612 62.100 0.189 0.000 0.982 360 T CB 1.543 70.457 68.868 0.075 0.000 1.018 360 T HN 0.350 nan 8.240 nan 0.000 0.451 361 L N 4.138 125.224 121.223 -0.229 0.000 2.322 361 L HA 0.679 5.019 4.340 -0.000 0.000 0.281 361 L C -1.651 174.976 176.870 -0.404 0.000 1.014 361 L CA -0.858 53.549 54.840 -0.722 0.000 0.815 361 L CB 0.946 42.358 42.059 -1.077 0.000 1.247 361 L HN 0.429 nan 8.230 nan 0.000 0.421 362 L N 5.026 126.019 121.223 -0.383 0.000 2.362 362 L HA 0.845 5.185 4.340 -0.000 0.000 0.275 362 L C -0.111 176.626 176.870 -0.222 0.000 0.998 362 L CA -0.549 54.159 54.840 -0.220 0.000 0.820 362 L CB 0.977 42.952 42.059 -0.140 0.000 1.270 362 L HN 0.824 nan 8.230 nan 0.000 0.415 363 A N 2.635 125.363 122.820 -0.153 0.000 2.374 363 A HA 1.003 5.323 4.320 -0.000 0.000 0.317 363 A C -0.791 176.757 177.584 -0.061 0.000 1.094 363 A CA -0.350 51.620 52.037 -0.113 0.000 0.765 363 A CB 2.020 20.962 19.000 -0.096 0.000 1.268 363 A HN 0.904 nan 8.150 nan 0.000 0.438 364 A N 2.003 124.799 122.820 -0.039 0.000 2.540 364 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 364 A C -1.056 176.526 177.584 -0.004 0.000 1.056 364 A CA -0.520 51.505 52.037 -0.019 0.000 0.700 364 A CB 1.209 20.192 19.000 -0.029 0.000 1.280 364 A HN 1.562 nan 8.150 nan 0.000 0.398 365 N N 1.554 120.263 118.700 0.014 0.000 2.697 365 N HA 0.611 5.351 4.740 -0.000 0.000 0.272 365 N C -2.671 172.825 175.510 -0.024 0.000 1.381 365 N CA -1.822 51.242 53.050 0.023 0.000 0.797 365 N CB 0.610 39.150 38.487 0.089 0.000 1.523 365 N HN 0.063 nan 8.380 nan 0.000 0.518 366 P HA -0.007 nan 4.420 nan 0.000 0.218 366 P C 0.476 177.522 177.300 -0.424 0.000 1.146 366 P CA 1.422 64.316 63.100 -0.343 0.000 0.813 366 P CB -0.079 31.279 31.700 -0.569 0.000 0.778 367 F N -1.497 118.448 119.950 -0.009 0.000 2.776 367 F HA 0.410 4.937 4.527 0.000 0.000 0.300 367 F C 1.511 177.306 175.800 -0.009 0.000 1.116 367 F CA 0.465 58.460 58.000 -0.008 0.000 1.375 367 F CB 0.053 39.049 39.000 -0.007 0.000 1.109 367 F HN -0.096 nan 8.300 nan 0.000 0.585 368 G N 0.114 108.988 108.800 0.123 0.000 2.338 368 G HA2 0.449 4.409 3.960 -0.000 0.000 0.295 368 G HA3 0.449 4.409 3.960 -0.000 0.000 0.295 368 G C -2.078 172.843 174.900 0.036 0.000 1.461 368 G CA -1.057 44.086 45.100 0.072 0.000 0.817 368 G HN 0.015 nan 8.290 nan 0.000 0.556 369 Q N -0.498 119.312 119.800 0.016 0.000 2.347 369 Q HA 0.799 5.139 4.340 -0.000 0.000 0.271 369 Q C -0.745 175.251 176.000 -0.008 0.000 1.064 369 Q CA -1.006 54.795 55.803 -0.003 0.000 0.800 369 Q CB 2.554 31.283 28.738 -0.014 0.000 1.304 369 Q HN 1.501 nan 8.270 nan 0.000 0.438 370 A N 1.544 124.351 122.820 -0.021 0.000 2.430 370 A HA 0.902 5.222 4.320 -0.000 0.000 0.300 370 A C -0.832 176.723 177.584 -0.048 0.000 1.124 370 A CA -0.254 51.768 52.037 -0.025 0.000 0.766 370 A CB 2.140 21.130 19.000 -0.016 0.000 1.328 370 A HN 0.978 nan 8.150 nan 0.000 0.424 371 S N -0.665 115.010 115.700 -0.042 0.000 2.550 371 S HA 0.848 5.318 4.470 -0.000 0.000 0.270 371 S C -0.979 173.602 174.600 -0.032 0.000 1.145 371 S CA 0.079 58.246 58.200 -0.055 0.000 0.852 371 S CB 1.606 64.780 63.200 -0.042 0.000 1.119 371 S HN 2.486 nan 8.310 nan 0.000 0.465 372 A N 1.757 124.557 122.820 -0.033 0.000 2.488 372 A HA 0.784 5.104 4.320 -0.000 0.000 0.295 372 A C -0.509 177.101 177.584 0.044 0.000 1.045 372 A CA -0.598 51.445 52.037 0.010 0.000 0.703 372 A CB 1.626 20.637 19.000 0.020 0.000 1.271 372 A HN 0.859 nan 8.150 nan 0.000 0.400 373 S N 1.210 116.950 115.700 0.066 0.000 2.638 373 S HA 0.858 5.328 4.470 -0.000 0.000 0.298 373 S C -0.652 174.022 174.600 0.124 0.000 1.111 373 S CA -0.473 57.789 58.200 0.103 0.000 1.027 373 S CB 1.178 64.421 63.200 0.071 0.000 1.064 373 S HN 0.676 nan 8.310 nan 0.000 0.525 374 I N 1.945 122.616 120.570 0.168 0.000 2.842 374 I HA 0.372 4.542 4.170 -0.000 0.000 0.297 374 I C -1.442 174.776 176.117 0.168 0.000 1.380 374 I CA -0.719 60.671 61.300 0.150 0.000 1.018 374 I CB 2.163 40.264 38.000 0.169 0.000 1.311 374 I HN 0.569 nan 8.210 nan 0.000 0.439 375 M N 4.460 124.120 119.600 0.101 0.000 2.404 375 M HA 0.704 5.184 4.480 -0.000 0.000 0.338 375 M C -0.374 175.929 176.300 0.006 0.000 1.150 375 M CA -0.568 54.788 55.300 0.093 0.000 1.016 375 M CB 1.640 34.266 32.600 0.044 0.000 1.672 375 M HN 0.685 nan 8.290 nan 0.000 0.448 376 A N 2.340 125.147 122.820 -0.021 0.000 2.449 376 A HA 0.934 5.254 4.320 -0.000 0.000 0.302 376 A C -1.373 175.906 177.584 -0.509 0.000 1.048 376 A CA -0.629 51.177 52.037 -0.385 0.000 0.708 376 A CB 1.613 20.231 19.000 -0.637 0.000 1.274 376 A HN 0.864 nan 8.150 nan 0.000 0.410 377 A N 0.764 123.108 122.820 -0.793 0.000 2.359 377 A HA 0.764 5.084 4.320 -0.000 0.000 0.303 377 A C -0.703 176.289 177.584 -0.986 0.000 1.066 377 A CA -0.419 51.267 52.037 -0.585 0.000 0.730 377 A CB 0.350 19.199 19.000 -0.252 0.000 1.211 377 A HN 0.899 nan 8.150 nan 0.000 0.439 378 F N 0.866 120.577 119.950 -0.398 0.000 2.727 378 F HA 0.470 4.997 4.527 -0.000 0.000 0.302 378 F C 0.527 176.238 175.800 -0.148 0.000 1.107 378 F CA 0.214 57.897 58.000 -0.530 0.000 1.277 378 F CB 0.598 39.212 39.000 -0.643 0.000 1.079 378 F HN 0.548 nan 8.300 nan 0.000 0.594 379 M N -0.173 119.480 119.600 0.088 0.000 2.426 379 M HA 0.262 4.742 4.480 -0.000 0.000 0.289 379 M C -1.809 174.537 176.300 0.076 0.000 1.168 379 M CA -0.655 54.693 55.300 0.081 0.000 0.933 379 M CB 1.651 34.312 32.600 0.102 0.000 1.750 379 M HN -0.254 nan 8.290 nan 0.000 0.494 380 D N 2.567 122.990 120.400 0.038 0.000 2.354 380 D HA 0.123 4.763 4.640 -0.000 0.000 0.238 380 D C -0.454 175.846 176.300 0.000 0.000 1.250 380 D CA 0.394 54.406 54.000 0.020 0.000 0.911 380 D CB 0.562 41.364 40.800 0.004 0.000 1.163 380 D HN 0.528 nan 8.370 nan 0.000 0.456 381 N N 1.552 120.244 118.700 -0.014 0.000 2.529 381 N HA 0.180 4.920 4.740 -0.000 0.000 0.278 381 N C -2.128 173.297 175.510 -0.141 0.000 1.146 381 N CA -0.855 52.147 53.050 -0.080 0.000 0.980 381 N CB 0.559 39.035 38.487 -0.018 0.000 1.124 381 N HN 0.178 nan 8.380 nan 0.000 0.458 382 P HA -0.060 nan 4.420 nan 0.000 0.265 382 P C -0.248 177.000 177.300 -0.087 0.000 1.187 382 P CA -0.007 62.965 63.100 -0.213 0.000 0.766 382 P CB 0.261 31.761 31.700 -0.334 0.000 0.820 383 F N 2.791 122.645 119.950 -0.161 0.000 2.484 383 F HA 0.145 4.672 4.527 -0.000 0.000 0.360 383 F C 0.392 176.081 175.800 -0.185 0.000 1.101 383 F CA 0.120 58.007 58.000 -0.189 0.000 1.251 383 F CB 0.546 39.398 39.000 -0.247 0.000 1.132 383 F HN 0.286 nan 8.300 nan 0.000 0.570 384 E N 5.887 125.366 120.200 -1.201 0.000 2.234 384 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 384 E C -1.035 174.797 176.600 -1.281 0.000 0.877 384 E CA -0.747 55.117 56.400 -0.892 0.000 0.758 384 E CB 1.803 31.259 29.700 -0.406 0.000 1.170 384 E HN 0.448 nan 8.360 nan 0.000 0.415 385 F N 1.486 121.023 119.950 -0.688 0.000 2.390 385 F HA 0.121 4.648 4.527 -0.000 0.000 0.307 385 F C 1.232 176.906 175.800 -0.210 0.000 1.227 385 F CA -0.034 57.745 58.000 -0.368 0.000 1.179 385 F CB 0.557 39.499 39.000 -0.096 0.000 1.280 385 F HN 0.451 nan 8.300 nan 0.000 0.548 386 N N 0.000 118.794 118.700 0.156 0.000 1.763 386 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 386 N CA 0.000 53.093 53.050 0.071 0.000 0.885 386 N CB 0.000 38.536 38.487 0.081 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667