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 2aye_1_A DATA FIRST_RESID 282 DATA SEQUENCE SATPIVQFQG ESNCLKCFRY RLDKHRHLFD LISSTWHWAS PKAPHKHAIV DATA SEQUENCE TVTYHSEEQR QQFLNVVKIP PTIRHKLGFM SMHLL 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 0.000 174.625 174.600 0.041 0.000 1.055 282 S CA 0.000 58.224 58.200 0.040 0.000 1.107 282 S CB 0.000 63.237 63.200 0.062 0.000 0.593 283 A N 1.217 124.044 122.820 0.011 0.000 2.317 283 A HA 0.834 5.155 4.320 0.001 0.000 0.327 283 A C 0.173 177.868 177.584 0.184 0.000 1.178 283 A CA -0.542 51.526 52.037 0.051 0.000 0.817 283 A CB 1.096 20.031 19.000 -0.108 0.000 1.189 283 A HN 0.448 nan 8.150 nan 0.000 0.489 284 T N 4.449 119.135 114.554 0.221 0.000 2.806 284 T HA 0.490 4.840 4.350 0.001 0.000 0.290 284 T C -2.616 172.271 174.700 0.311 0.000 0.966 284 T CA -0.801 61.432 62.100 0.223 0.000 1.060 284 T CB 0.969 69.901 68.868 0.106 0.000 0.927 284 T HN 0.407 nan 8.240 nan 0.000 0.485 285 P HA 0.300 nan 4.420 nan 0.000 0.271 285 P C -0.531 176.787 177.300 0.031 0.000 1.220 285 P CA -0.270 62.795 63.100 -0.057 0.000 0.768 285 P CB 0.207 31.899 31.700 -0.014 0.000 0.848 286 I N -0.464 120.032 120.570 -0.122 0.000 2.969 286 I HA 0.727 4.897 4.170 0.001 0.000 0.307 286 I C -1.362 174.721 176.117 -0.056 0.000 1.149 286 I CA -1.400 59.910 61.300 0.016 0.000 1.008 286 I CB 2.555 40.551 38.000 -0.006 0.000 1.232 286 I HN -0.082 nan 8.210 nan 0.000 0.435 287 V N 3.243 123.160 119.914 0.005 0.000 2.588 287 V HA 0.402 4.523 4.120 0.001 0.000 0.304 287 V C -0.402 175.545 176.094 -0.245 0.000 1.042 287 V CA -0.428 61.743 62.300 -0.216 0.000 0.877 287 V CB 1.643 33.259 31.823 -0.346 0.000 0.996 287 V HN 0.767 nan 8.190 nan 0.000 0.425 288 Q N 3.008 122.641 119.800 -0.278 0.000 2.257 288 Q HA 0.579 4.919 4.340 0.001 0.000 0.255 288 Q C -1.603 174.195 176.000 -0.336 0.000 0.920 288 Q CA -0.290 55.417 55.803 -0.160 0.000 0.927 288 Q CB 1.783 30.503 28.738 -0.029 0.000 1.229 288 Q HN 0.643 nan 8.270 nan 0.000 0.433 289 F N 2.118 122.109 119.950 0.069 0.000 2.458 289 F HA 0.320 4.848 4.527 0.001 0.000 0.336 289 F C 0.079 175.879 175.800 -0.001 0.000 1.114 289 F CA -0.656 57.392 58.000 0.081 0.000 0.987 289 F CB 1.536 40.640 39.000 0.173 0.000 1.130 289 F HN 0.337 nan 8.300 nan 0.000 0.458 290 Q N 2.295 122.186 119.800 0.151 0.000 2.375 290 Q HA 0.904 5.245 4.340 0.001 0.000 0.271 290 Q C -0.480 175.511 176.000 -0.015 0.000 1.074 290 Q CA -1.305 54.534 55.803 0.059 0.000 0.808 290 Q CB 3.132 31.935 28.738 0.109 0.000 1.327 290 Q HN 0.881 nan 8.270 nan 0.000 0.441 291 G N 0.568 109.256 108.800 -0.188 0.000 2.317 291 G HA2 0.053 4.014 3.960 0.001 0.000 0.293 291 G HA3 0.053 4.014 3.960 0.001 0.000 0.293 291 G C -1.617 172.816 174.900 -0.778 0.000 1.287 291 G CA -0.852 43.947 45.100 -0.501 0.000 0.850 291 G HN 0.493 nan 8.290 nan 0.000 0.515 292 E N 0.522 120.316 120.200 -0.677 0.000 2.415 292 E HA 0.204 4.554 4.350 0.001 0.000 0.263 292 E C 1.892 178.397 176.600 -0.159 0.000 0.995 292 E CA 0.580 56.785 56.400 -0.326 0.000 0.915 292 E CB 1.182 30.809 29.700 -0.121 0.000 0.951 292 E HN 0.658 nan 8.360 nan 0.000 0.449 293 S N 4.889 120.537 115.700 -0.086 0.000 2.374 293 S HA -0.224 4.246 4.470 0.001 0.000 0.227 293 S C 1.323 175.910 174.600 -0.021 0.000 1.037 293 S CA 1.279 59.452 58.200 -0.044 0.000 1.024 293 S CB -0.115 63.077 63.200 -0.015 0.000 0.861 293 S HN 0.553 nan 8.310 nan 0.000 0.456 294 N N 1.388 120.078 118.700 -0.018 0.000 2.058 294 N HA -0.053 4.687 4.740 0.001 0.000 0.191 294 N C 1.998 177.508 175.510 -0.001 0.000 1.037 294 N CA 1.598 54.644 53.050 -0.008 0.000 0.848 294 N CB -1.199 37.282 38.487 -0.009 0.000 1.021 294 N HN 0.499 nan 8.380 nan 0.000 0.422 295 C N 1.216 120.508 119.300 -0.012 0.000 2.413 295 C HA -0.024 4.437 4.460 0.001 0.000 0.276 295 C C 2.914 177.925 174.990 0.034 0.000 1.248 295 C CA 0.182 59.199 59.018 -0.001 0.000 1.742 295 C CB -1.276 26.444 27.740 -0.035 0.000 2.017 295 C HN 0.416 nan 8.230 nan 0.000 0.481 296 L N 0.558 121.790 121.223 0.014 0.000 2.017 296 L HA -0.174 4.167 4.340 0.001 0.000 0.208 296 L C 2.653 179.569 176.870 0.077 0.000 1.073 296 L CA 1.645 56.522 54.840 0.062 0.000 0.745 296 L CB -0.511 41.557 42.059 0.015 0.000 0.894 296 L HN 0.436 nan 8.230 nan 0.000 0.432 297 K N -1.012 119.414 120.400 0.043 0.000 2.148 297 K HA -0.205 4.116 4.320 0.001 0.000 0.204 297 K C 2.213 178.858 176.600 0.076 0.000 1.050 297 K CA 1.427 57.741 56.287 0.045 0.000 0.942 297 K CB -0.515 32.003 32.500 0.029 0.000 0.724 297 K HN 0.418 nan 8.250 nan 0.000 0.446 298 C N 0.856 120.204 119.300 0.081 0.000 2.446 298 C HA -0.110 4.351 4.460 0.001 0.000 0.277 298 C C 2.426 177.526 174.990 0.185 0.000 1.275 298 C CA 0.329 59.418 59.018 0.117 0.000 1.727 298 C CB -1.021 26.767 27.740 0.080 0.000 2.010 298 C HN 0.489 nan 8.230 nan 0.000 0.486 299 F N 2.107 122.049 119.950 -0.013 0.000 2.102 299 F HA -0.034 4.494 4.527 0.002 0.000 0.298 299 F C 2.615 178.360 175.800 -0.092 0.000 1.105 299 F CA 2.191 60.146 58.000 -0.075 0.000 1.239 299 F CB -0.894 38.009 39.000 -0.162 0.000 0.991 299 F HN 0.211 nan 8.300 nan 0.000 0.474 300 R N -0.864 119.511 120.500 -0.207 0.000 2.096 300 R HA -0.296 4.045 4.340 0.001 0.000 0.240 300 R C 2.405 178.612 176.300 -0.155 0.000 1.139 300 R CA 2.233 58.172 56.100 -0.268 0.000 0.952 300 R CB -1.313 28.924 30.300 -0.105 0.000 0.854 300 R HN 0.464 nan 8.270 nan 0.000 0.436 301 Y N 1.236 121.472 120.300 -0.107 0.000 2.081 301 Y HA -0.327 4.224 4.550 0.001 0.000 0.280 301 Y C 2.540 178.406 175.900 -0.057 0.000 1.163 301 Y CA 2.493 60.560 58.100 -0.056 0.000 1.135 301 Y CB -0.414 38.031 38.460 -0.026 0.000 0.970 301 Y HN 0.043 nan 8.280 nan 0.000 0.498 302 R N 0.909 121.328 120.500 -0.136 0.000 2.091 302 R HA -0.114 4.226 4.340 0.001 0.000 0.238 302 R C 1.658 177.842 176.300 -0.193 0.000 1.136 302 R CA 1.782 57.787 56.100 -0.159 0.000 0.959 302 R CB -1.016 29.308 30.300 0.040 0.000 0.856 302 R HN 0.540 nan 8.270 nan 0.000 0.437 303 L N 1.487 122.571 121.223 -0.233 0.000 2.962 303 L HA -0.074 4.266 4.340 0.001 0.000 0.263 303 L C 0.926 177.881 176.870 0.142 0.000 1.152 303 L CA 0.903 55.703 54.840 -0.066 0.000 0.954 303 L CB -1.050 40.759 42.059 -0.417 0.000 1.213 303 L HN 0.385 nan 8.230 nan 0.000 0.422 304 D N 0.667 120.884 120.400 -0.304 0.000 7.710 304 D HA -0.350 4.291 4.640 0.001 0.000 0.207 304 D C 1.766 177.928 176.300 -0.230 0.000 2.179 304 D CA 2.157 55.963 54.000 -0.324 0.000 0.302 304 D CB 0.157 40.631 40.800 -0.543 0.000 0.264 304 D HN 0.168 nan 8.370 nan 0.000 1.132 305 K N -2.291 117.938 120.400 -0.285 0.000 2.435 305 K HA 0.219 4.539 4.320 0.001 0.000 0.199 305 K C 0.421 176.779 176.600 -0.404 0.000 1.153 305 K CA 0.431 56.470 56.287 -0.414 0.000 0.974 305 K CB 0.579 32.697 32.500 -0.636 0.000 0.997 305 K HN 0.319 nan 8.250 nan 0.000 0.547 306 H N -1.110 117.971 119.070 0.018 0.000 2.575 306 H HA 0.264 4.821 4.556 0.001 0.000 0.256 306 H C 0.826 176.113 175.328 -0.068 0.000 1.162 306 H CA -0.090 55.926 56.048 -0.053 0.000 0.969 306 H CB 0.690 30.387 29.762 -0.107 0.000 1.796 306 H HN 0.005 nan 8.280 nan 0.000 0.607 307 R N 1.061 121.571 120.500 0.017 0.000 2.115 307 R HA -0.104 4.237 4.340 0.001 0.000 0.230 307 R C 2.073 178.117 176.300 -0.427 0.000 1.111 307 R CA 1.124 57.038 56.100 -0.309 0.000 0.976 307 R CB 0.033 30.234 30.300 -0.164 0.000 0.870 307 R HN 0.437 nan 8.270 nan 0.000 0.445 308 H N -0.485 118.481 119.070 -0.173 0.000 2.545 308 H HA -0.070 4.487 4.556 0.001 0.000 0.282 308 H C 1.405 176.733 175.328 -0.001 0.000 1.020 308 H CA 0.750 56.744 56.048 -0.091 0.000 1.243 308 H CB -0.209 29.535 29.762 -0.029 0.000 1.377 308 H HN 0.282 nan 8.280 nan 0.000 0.581 309 L N 0.224 121.238 121.223 -0.348 0.000 2.607 309 L HA 0.197 4.538 4.340 0.001 0.000 0.228 309 L C -0.164 176.979 176.870 0.455 0.000 1.123 309 L CA -0.209 54.655 54.840 0.041 0.000 0.890 309 L CB 0.027 42.097 42.059 0.017 0.000 1.103 309 L HN 0.133 nan 8.230 nan 0.000 0.468 310 F N -4.719 115.312 119.950 0.135 0.000 2.692 310 F HA 0.539 5.067 4.527 0.000 0.000 0.320 310 F C 0.266 175.970 175.800 -0.160 0.000 1.123 310 F CA -1.141 56.766 58.000 -0.155 0.000 0.961 310 F CB 0.848 39.611 39.000 -0.395 0.000 1.383 310 F HN -0.312 nan 8.300 nan 0.000 0.483 311 D N 0.585 120.855 120.400 -0.217 0.000 2.634 311 D HA 0.308 4.949 4.640 0.001 0.000 0.262 311 D C -0.084 176.195 176.300 -0.036 0.000 1.354 311 D CA 0.888 54.720 54.000 -0.281 0.000 1.028 311 D CB 0.130 40.516 40.800 -0.691 0.000 1.061 311 D HN 0.480 nan 8.370 nan 0.000 0.387 312 L N 0.804 122.010 121.223 -0.028 0.000 2.344 312 L HA 0.528 4.868 4.340 0.001 0.000 0.272 312 L C -0.245 176.657 176.870 0.054 0.000 1.035 312 L CA -0.893 53.972 54.840 0.043 0.000 0.807 312 L CB 2.333 44.376 42.059 -0.028 0.000 1.237 312 L HN 0.193 nan 8.230 nan 0.000 0.442 313 I N 0.674 121.270 120.570 0.044 0.000 2.619 313 I HA 0.349 4.520 4.170 0.001 0.000 0.292 313 I C -0.099 176.010 176.117 -0.014 0.000 1.100 313 I CA -0.144 61.115 61.300 -0.069 0.000 1.043 313 I CB 2.240 40.101 38.000 -0.230 0.000 1.239 313 I HN 0.783 nan 8.210 nan 0.000 0.420 314 S N 4.382 120.088 115.700 0.011 0.000 2.652 314 S HA 0.514 4.985 4.470 0.001 0.000 0.270 314 S C 0.235 174.876 174.600 0.067 0.000 1.243 314 S CA -0.295 57.932 58.200 0.046 0.000 0.999 314 S CB 1.423 64.682 63.200 0.098 0.000 0.973 314 S HN 0.777 nan 8.310 nan 0.000 0.544 315 S N 1.217 116.957 115.700 0.066 0.000 2.572 315 S HA 0.255 4.726 4.470 0.001 0.000 0.262 315 S C 0.539 175.234 174.600 0.158 0.000 1.375 315 S CA -0.093 58.156 58.200 0.082 0.000 0.996 315 S CB -0.794 62.440 63.200 0.056 0.000 0.892 315 S HN 1.254 nan 8.310 nan 0.000 0.562 316 T N 0.254 114.878 114.554 0.116 0.000 2.913 316 T HA 0.499 4.849 4.350 0.001 0.000 0.297 316 T C -0.015 174.790 174.700 0.174 0.000 1.029 316 T CA -0.781 61.379 62.100 0.100 0.000 1.104 316 T CB 0.086 68.976 68.868 0.037 0.000 0.964 316 T HN 0.973 nan 8.240 nan 0.000 0.532 317 W N 2.753 124.006 121.300 -0.077 0.000 3.025 317 W HA 0.590 5.250 4.660 0.000 0.000 0.343 317 W C -1.300 175.117 176.519 -0.171 0.000 1.246 317 W CA -1.025 56.211 57.345 -0.181 0.000 1.178 317 W CB 0.795 30.092 29.460 -0.272 0.000 1.463 317 W HN 1.043 nan 8.180 nan 0.000 0.578 318 H N -2.058 116.954 119.070 -0.097 0.000 3.017 318 H HA 0.370 4.926 4.556 0.001 0.000 0.346 318 H C -1.900 173.336 175.328 -0.154 0.000 1.286 318 H CA -1.007 54.835 56.048 -0.344 0.000 1.120 318 H CB 0.933 30.573 29.762 -0.202 0.000 1.860 318 H HN 0.564 nan 8.280 nan 0.000 0.542 319 W N 1.479 122.848 121.300 0.115 0.000 2.287 319 W HA 0.544 5.206 4.660 0.002 0.000 0.313 319 W C 0.572 177.208 176.519 0.196 0.000 1.267 319 W CA -0.356 57.082 57.345 0.156 0.000 1.201 319 W CB 0.947 30.475 29.460 0.114 0.000 1.196 319 W HN 0.734 nan 8.180 nan 0.000 0.536 320 A N 3.683 126.743 122.820 0.399 0.000 2.483 320 A HA 0.395 4.716 4.320 0.001 0.000 0.238 320 A C 1.041 178.768 177.584 0.239 0.000 1.070 320 A CA 0.944 53.160 52.037 0.297 0.000 0.770 320 A CB 0.390 19.506 19.000 0.193 0.000 1.008 320 A HN 0.923 nan 8.150 nan 0.000 0.497 321 S N 0.497 116.313 115.700 0.194 0.000 4.116 321 S HA -0.190 4.281 4.470 0.001 0.000 0.623 321 S C -1.297 173.354 174.600 0.086 0.000 1.933 321 S CA 1.242 59.513 58.200 0.118 0.000 4.224 321 S CB -1.945 61.319 63.200 0.107 0.000 0.208 321 S HN 0.864 nan 8.310 nan 0.000 0.527 322 P HA 0.223 nan 4.420 nan 0.000 0.252 322 P C 0.760 178.089 177.300 0.048 0.000 1.218 322 P CA 1.126 64.256 63.100 0.049 0.000 0.807 322 P CB 0.033 31.756 31.700 0.038 0.000 1.072 323 K N 0.033 120.470 120.400 0.063 0.000 2.367 323 K HA 0.250 4.571 4.320 0.001 0.000 0.195 323 K C 0.757 177.390 176.600 0.056 0.000 1.060 323 K CA 0.125 56.440 56.287 0.046 0.000 1.022 323 K CB -0.935 31.587 32.500 0.035 0.000 0.894 323 K HN -0.053 nan 8.250 nan 0.000 0.540 324 A N 3.899 126.784 122.820 0.107 0.000 2.616 324 A HA 0.060 4.381 4.320 0.001 0.000 0.234 324 A C -1.101 176.551 177.584 0.115 0.000 1.024 324 A CA -0.221 51.908 52.037 0.153 0.000 0.758 324 A CB -0.210 18.894 19.000 0.174 0.000 0.939 324 A HN 0.385 nan 8.150 nan 0.000 0.510 325 P HA -0.011 nan 4.420 nan 0.000 0.225 325 P C 0.061 177.522 177.300 0.268 0.000 1.156 325 P CA 1.488 64.679 63.100 0.152 0.000 0.787 325 P CB 0.032 31.803 31.700 0.118 0.000 0.802 326 H N -2.721 116.412 119.070 0.105 0.000 3.016 326 H HA 0.420 4.977 4.556 0.002 0.000 0.362 326 H C -0.576 174.800 175.328 0.079 0.000 1.233 326 H CA -0.998 55.092 56.048 0.069 0.000 1.124 326 H CB 0.980 30.782 29.762 0.066 0.000 1.850 326 H HN -0.290 nan 8.280 nan 0.000 0.549 327 K N 0.896 121.298 120.400 0.004 0.000 2.576 327 K HA 0.108 4.429 4.320 0.001 0.000 0.209 327 K C -0.495 176.058 176.600 -0.077 0.000 1.049 327 K CA -0.352 55.880 56.287 -0.092 0.000 1.140 327 K CB 0.038 32.482 32.500 -0.093 0.000 0.871 327 K HN 0.399 nan 8.250 nan 0.000 0.479 328 H N 0.239 119.249 119.070 -0.100 0.000 2.479 328 H HA 0.339 4.896 4.556 0.001 0.000 0.335 328 H C -0.191 175.040 175.328 -0.161 0.000 1.142 328 H CA -1.184 54.831 56.048 -0.055 0.000 1.234 328 H CB 1.500 31.327 29.762 0.108 0.000 1.503 328 H HN 0.209 nan 8.280 nan 0.000 0.510 329 A N 3.791 126.602 122.820 -0.015 0.000 2.466 329 A HA 0.361 4.682 4.320 0.001 0.000 0.238 329 A C -0.014 177.430 177.584 -0.234 0.000 1.074 329 A CA 0.175 52.137 52.037 -0.126 0.000 0.774 329 A CB -0.137 18.817 19.000 -0.077 0.000 1.015 329 A HN 0.635 nan 8.150 nan 0.000 0.498 330 I N 1.008 121.301 120.570 -0.461 0.000 2.686 330 I HA 0.405 4.575 4.170 0.001 0.000 0.295 330 I C -0.971 174.853 176.117 -0.487 0.000 1.114 330 I CA -0.777 60.143 61.300 -0.632 0.000 1.038 330 I CB 2.302 39.451 38.000 -1.418 0.000 1.238 330 I HN 0.297 nan 8.210 nan 0.000 0.420 331 V N 3.778 123.630 119.914 -0.105 0.000 2.487 331 V HA 0.391 4.512 4.120 0.001 0.000 0.298 331 V C -0.124 176.119 176.094 0.247 0.000 1.028 331 V CA -0.421 61.954 62.300 0.125 0.000 0.860 331 V CB 2.121 34.019 31.823 0.125 0.000 0.991 331 V HN 0.745 nan 8.190 nan 0.000 0.427 332 T N 4.749 119.498 114.554 0.326 0.000 2.767 332 T HA 0.555 4.905 4.350 0.001 0.000 0.288 332 T C -0.274 174.471 174.700 0.073 0.000 0.963 332 T CA -0.268 61.969 62.100 0.228 0.000 1.019 332 T CB 1.305 70.319 68.868 0.243 0.000 0.923 332 T HN 0.356 nan 8.240 nan 0.000 0.468 333 V N 4.105 124.028 119.914 0.015 0.000 2.495 333 V HA 0.655 4.776 4.120 0.001 0.000 0.298 333 V C 0.585 176.525 176.094 -0.257 0.000 1.031 333 V CA -0.893 61.293 62.300 -0.191 0.000 0.871 333 V CB 1.755 33.437 31.823 -0.234 0.000 0.988 333 V HN 1.076 nan 8.190 nan 0.000 0.432 334 T N 1.726 116.064 114.554 -0.361 0.000 2.950 334 T HA 0.799 5.149 4.350 0.001 0.000 0.288 334 T C -1.139 173.189 174.700 -0.621 0.000 1.035 334 T CA -0.544 61.382 62.100 -0.289 0.000 1.028 334 T CB 1.714 70.497 68.868 -0.141 0.000 1.109 334 T HN 0.358 nan 8.240 nan 0.000 0.514 335 Y N -0.567 119.678 120.300 -0.091 0.000 2.545 335 Y HA 0.427 4.979 4.550 0.002 0.000 0.348 335 Y C 1.411 177.242 175.900 -0.116 0.000 1.002 335 Y CA -1.087 56.964 58.100 -0.082 0.000 1.039 335 Y CB 1.700 40.147 38.460 -0.021 0.000 1.271 335 Y HN 0.750 nan 8.280 nan 0.000 0.467 336 H N 0.197 119.379 119.070 0.186 0.000 2.546 336 H HA 0.087 4.643 4.556 0.001 0.000 0.277 336 H C 0.151 175.563 175.328 0.139 0.000 1.004 336 H CA 1.116 57.242 56.048 0.131 0.000 1.231 336 H CB 0.338 30.156 29.762 0.095 0.000 1.382 336 H HN 0.545 nan 8.280 nan 0.000 0.580 337 S N -1.131 114.728 115.700 0.266 0.000 2.636 337 S HA 0.132 4.603 4.470 0.001 0.000 0.266 337 S C 0.536 175.222 174.600 0.144 0.000 1.147 337 S CA -0.825 57.489 58.200 0.190 0.000 0.815 337 S CB 2.455 65.750 63.200 0.158 0.000 1.119 337 S HN -0.001 nan 8.310 nan 0.000 0.470 338 E N 0.872 121.139 120.200 0.112 0.000 2.107 338 E HA -0.045 4.306 4.350 0.001 0.000 0.191 338 E C 1.673 178.289 176.600 0.027 0.000 0.982 338 E CA 1.894 58.328 56.400 0.057 0.000 0.809 338 E CB -0.277 29.477 29.700 0.090 0.000 0.756 338 E HN 0.720 nan 8.360 nan 0.000 0.459 339 E N 0.102 120.339 120.200 0.061 0.000 2.070 339 E HA -0.306 4.045 4.350 0.001 0.000 0.197 339 E C 2.095 178.738 176.600 0.071 0.000 1.004 339 E CA 1.545 57.981 56.400 0.061 0.000 0.805 339 E CB -0.117 29.625 29.700 0.070 0.000 0.744 339 E HN 0.355 nan 8.360 nan 0.000 0.451 340 Q N 0.320 120.188 119.800 0.113 0.000 2.084 340 Q HA -0.248 4.093 4.340 0.001 0.000 0.202 340 Q C 2.333 178.385 176.000 0.087 0.000 0.978 340 Q CA 1.662 57.571 55.803 0.176 0.000 0.844 340 Q CB -0.094 28.825 28.738 0.300 0.000 0.898 340 Q HN 0.151 nan 8.270 nan 0.000 0.426 341 R N -0.309 120.077 120.500 -0.190 0.000 2.083 341 R HA -0.182 4.159 4.340 0.001 0.000 0.237 341 R C 2.290 178.430 176.300 -0.266 0.000 1.137 341 R CA 1.780 57.441 56.100 -0.731 0.000 0.951 341 R CB 0.035 29.858 30.300 -0.796 0.000 0.851 341 R HN 0.292 nan 8.270 nan 0.000 0.434 342 Q N 0.133 119.871 119.800 -0.103 0.000 2.119 342 Q HA -0.209 4.132 4.340 0.001 0.000 0.201 342 Q C 1.985 178.013 176.000 0.048 0.000 0.972 342 Q CA 1.524 57.319 55.803 -0.014 0.000 0.847 342 Q CB -0.238 28.500 28.738 -0.001 0.000 0.903 342 Q HN 0.387 nan 8.270 nan 0.000 0.433 343 Q N 0.251 120.094 119.800 0.071 0.000 2.079 343 Q HA -0.120 4.220 4.340 0.001 0.000 0.200 343 Q C 1.783 177.855 176.000 0.119 0.000 0.974 343 Q CA 1.166 57.024 55.803 0.092 0.000 0.840 343 Q CB -0.509 28.290 28.738 0.102 0.000 0.898 343 Q HN 0.347 nan 8.270 nan 0.000 0.430 344 F N 0.019 119.983 119.950 0.023 0.000 2.091 344 F HA -0.244 4.284 4.527 0.001 0.000 0.299 344 F C 1.452 177.257 175.800 0.007 0.000 1.103 344 F CA 1.561 59.593 58.000 0.052 0.000 1.228 344 F CB -0.026 39.107 39.000 0.221 0.000 0.984 344 F HN 0.125 nan 8.300 nan 0.000 0.477 345 L N 0.005 121.433 121.223 0.341 0.000 2.156 345 L HA -0.180 4.161 4.340 0.001 0.000 0.208 345 L C 2.138 179.047 176.870 0.065 0.000 1.095 345 L CA 1.179 56.154 54.840 0.225 0.000 0.770 345 L CB -0.792 41.367 42.059 0.166 0.000 0.914 345 L HN 0.247 nan 8.230 nan 0.000 0.439 346 N N 0.067 118.791 118.700 0.039 0.000 2.109 346 N HA -0.128 4.613 4.740 0.001 0.000 0.188 346 N C 1.677 177.166 175.510 -0.035 0.000 1.034 346 N CA 1.381 54.437 53.050 0.010 0.000 0.846 346 N CB -0.077 38.424 38.487 0.023 0.000 1.010 346 N HN -0.006 nan 8.380 nan 0.000 0.425 347 V N 0.104 119.972 119.914 -0.077 0.000 2.488 347 V HA 0.053 4.174 4.120 0.001 0.000 0.246 347 V C 0.567 176.514 176.094 -0.244 0.000 1.046 347 V CA 0.541 62.773 62.300 -0.114 0.000 1.053 347 V CB -0.022 31.761 31.823 -0.067 0.000 0.679 347 V HN 0.056 nan 8.190 nan 0.000 0.458 348 V N 1.311 120.957 119.914 -0.447 0.000 2.530 348 V HA 0.168 4.289 4.120 0.001 0.000 0.282 348 V C 0.156 176.103 176.094 -0.245 0.000 1.048 348 V CA -0.640 61.308 62.300 -0.586 0.000 0.997 348 V CB 0.890 32.101 31.823 -1.020 0.000 0.987 348 V HN 0.395 nan 8.190 nan 0.000 0.477 349 K N 5.327 125.643 120.400 -0.140 0.000 2.316 349 K HA 0.457 4.778 4.320 0.001 0.000 0.289 349 K C -0.595 175.946 176.600 -0.099 0.000 1.070 349 K CA 0.019 56.258 56.287 -0.079 0.000 0.928 349 K CB 0.617 33.096 32.500 -0.034 0.000 1.039 349 K HN 0.522 nan 8.250 nan 0.000 0.480 350 I N 5.631 126.104 120.570 -0.161 0.000 2.352 350 I HA 0.139 4.309 4.170 0.001 0.000 0.290 350 I C -1.936 174.000 176.117 -0.302 0.000 1.036 350 I CA -2.320 58.774 61.300 -0.343 0.000 1.336 350 I CB 0.627 38.453 38.000 -0.289 0.000 1.407 350 I HN 0.316 nan 8.210 nan 0.000 0.497 351 P HA 0.008 nan 4.420 nan 0.000 0.262 351 P C -1.864 175.336 177.300 -0.167 0.000 1.182 351 P CA -0.814 62.141 63.100 -0.242 0.000 0.761 351 P CB 0.029 31.562 31.700 -0.278 0.000 0.795 352 P HA -0.150 nan 4.420 nan 0.000 0.225 352 P C 1.009 178.285 177.300 -0.040 0.000 1.148 352 P CA 1.381 64.451 63.100 -0.050 0.000 0.779 352 P CB -0.411 31.271 31.700 -0.030 0.000 0.780 353 T N -3.527 110.993 114.554 -0.057 0.000 3.118 353 T HA 0.090 4.441 4.350 0.001 0.000 0.260 353 T C 0.878 175.542 174.700 -0.060 0.000 1.139 353 T CA 0.273 62.345 62.100 -0.046 0.000 1.085 353 T CB -0.522 68.315 68.868 -0.051 0.000 0.934 353 T HN 0.022 nan 8.240 nan 0.000 0.518 354 I N 1.392 121.909 120.570 -0.088 0.000 2.404 354 I HA 0.444 4.615 4.170 0.001 0.000 0.293 354 I C 0.252 176.388 176.117 0.032 0.000 0.992 354 I CA -1.066 60.194 61.300 -0.068 0.000 1.149 354 I CB 1.878 39.750 38.000 -0.214 0.000 1.315 354 I HN -0.071 nan 8.210 nan 0.000 0.446 355 R N 4.792 125.345 120.500 0.089 0.000 2.598 355 R HA 0.547 4.888 4.340 0.001 0.000 0.279 355 R C -0.934 175.478 176.300 0.188 0.000 0.984 355 R CA -0.787 55.392 56.100 0.132 0.000 0.999 355 R CB 1.777 32.105 30.300 0.048 0.000 1.114 355 R HN 0.644 nan 8.270 nan 0.000 0.493 356 H N -0.251 118.782 119.070 -0.062 0.000 2.851 356 H HA 0.499 5.056 4.556 0.001 0.000 0.372 356 H C -1.421 173.775 175.328 -0.219 0.000 1.158 356 H CA -1.030 54.876 56.048 -0.237 0.000 1.159 356 H CB 1.888 31.446 29.762 -0.339 0.000 1.757 356 H HN 0.429 nan 8.280 nan 0.000 0.546 357 K N 3.078 123.278 120.400 -0.333 0.000 2.482 357 K HA 0.416 4.737 4.320 0.001 0.000 0.251 357 K C -0.544 175.906 176.600 -0.251 0.000 0.936 357 K CA -0.809 55.304 56.287 -0.290 0.000 0.791 357 K CB 2.917 35.312 32.500 -0.174 0.000 1.213 357 K HN 0.365 nan 8.250 nan 0.000 0.428 358 L N 1.873 122.957 121.223 -0.231 0.000 2.334 358 L HA 0.633 4.973 4.340 0.001 0.000 0.277 358 L C 0.628 177.365 176.870 -0.221 0.000 1.075 358 L CA -0.259 54.440 54.840 -0.235 0.000 0.804 358 L CB 1.136 43.056 42.059 -0.232 0.000 1.174 358 L HN 0.963 nan 8.230 nan 0.000 0.438 359 G N 1.663 110.287 108.800 -0.293 0.000 2.772 359 G HA2 0.643 4.604 3.960 0.001 0.000 0.284 359 G HA3 0.643 4.604 3.960 0.001 0.000 0.284 359 G C -1.831 172.725 174.900 -0.574 0.000 1.217 359 G CA -0.394 44.533 45.100 -0.288 0.000 0.831 359 G HN 0.308 nan 8.290 nan 0.000 0.523 360 F N 0.197 120.161 119.950 0.022 0.000 2.599 360 F HA 0.752 5.279 4.527 0.001 0.000 0.311 360 F C 0.343 176.155 175.800 0.019 0.000 1.076 360 F CA -0.864 57.150 58.000 0.022 0.000 0.937 360 F CB 2.604 41.614 39.000 0.016 0.000 1.282 360 F HN 0.633 nan 8.300 nan 0.000 0.460 361 M N -0.376 119.340 119.600 0.194 0.000 2.619 361 M HA 0.683 5.163 4.480 0.001 0.000 0.297 361 M C -1.097 175.232 176.300 0.049 0.000 1.229 361 M CA -0.843 54.511 55.300 0.091 0.000 0.860 361 M CB 2.063 34.681 32.600 0.031 0.000 1.741 361 M HN 0.365 nan 8.290 nan 0.000 0.462 362 S N 1.863 117.536 115.700 -0.045 0.000 2.549 362 S HA 0.086 4.557 4.470 0.001 0.000 0.286 362 S C 0.798 175.301 174.600 -0.163 0.000 1.314 362 S CA -0.456 57.669 58.200 -0.124 0.000 1.062 362 S CB 0.831 63.816 63.200 -0.359 0.000 0.865 362 S HN 0.881 nan 8.310 nan 0.000 0.498 363 M N 3.279 122.851 119.600 -0.047 0.000 2.159 363 M HA -0.145 4.335 4.480 0.001 0.000 0.263 363 M C 2.195 178.483 176.300 -0.020 0.000 1.063 363 M CA 1.557 56.858 55.300 0.001 0.000 1.110 363 M CB -0.287 32.354 32.600 0.069 0.000 1.374 363 M HN 0.954 nan 8.290 nan 0.000 0.411 364 H N -0.183 118.901 119.070 0.023 0.000 2.561 364 H HA -0.062 4.495 4.556 0.001 0.000 0.278 364 H C 1.626 176.959 175.328 0.008 0.000 1.014 364 H CA 0.814 56.871 56.048 0.015 0.000 1.211 364 H CB -0.892 28.877 29.762 0.012 0.000 1.365 364 H HN 0.456 nan 8.280 nan 0.000 0.594 365 L N 0.780 121.802 121.223 -0.335 0.000 2.275 365 L HA 0.013 4.354 4.340 0.001 0.000 0.215 365 L C 1.339 178.160 176.870 -0.081 0.000 1.119 365 L CA 0.262 54.995 54.840 -0.179 0.000 0.790 365 L CB -0.150 41.787 42.059 -0.203 0.000 0.919 365 L HN 0.138 nan 8.230 nan 0.000 0.443 366 L N 0.000 121.189 121.223 -0.057 0.000 2.949 366 L HA 0.000 4.341 4.340 0.001 0.000 0.249 366 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 366 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502