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 2w80_1_E DATA FIRST_RESID 321 DATA SEQUENCE TLKPcDYPDI KHGGLYHENM RRPYFPVAVG KYYSYYcDEH FETPSGSYWD DATA SEQUENCE HIHcTQDGWS PAVPcLRKcY FPYLENGYNQ NHGRKFVQGK SIDVAcHPGY DATA SEQUENCE ALPKAQTTVT cMENGWSPTP RcI 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 321 T HA 0.000 nan 4.350 nan 0.000 0.228 321 T C 0.000 174.703 174.700 0.006 0.000 1.109 321 T CA 0.000 62.103 62.100 0.005 0.000 1.349 321 T CB 0.000 68.872 68.868 0.007 0.000 0.612 322 L N 2.697 123.921 121.223 0.002 0.000 2.317 322 L HA 0.618 4.958 4.340 0.000 0.000 0.281 322 L C 0.347 177.219 176.870 0.003 0.000 1.024 322 L CA -0.316 54.525 54.840 0.001 0.000 0.810 322 L CB 1.133 43.188 42.059 -0.006 0.000 1.240 322 L HN 0.519 nan 8.230 nan 0.000 0.427 323 K N 4.011 124.418 120.400 0.012 0.000 2.679 323 K HA 0.300 4.620 4.320 0.000 0.000 0.188 323 K C -1.947 174.667 176.600 0.023 0.000 1.055 323 K CA -1.223 55.079 56.287 0.024 0.000 1.006 323 K CB 1.435 33.966 32.500 0.051 0.000 1.317 323 K HN 0.333 nan 8.250 nan 0.000 0.584 324 P HA -0.022 nan 4.420 nan 0.000 0.231 324 P C -0.078 177.198 177.300 -0.041 0.000 1.168 324 P CA 0.204 63.285 63.100 -0.032 0.000 0.779 324 P CB 0.122 31.782 31.700 -0.067 0.000 0.844 325 c N 1.792 120.357 118.600 -0.059 0.000 2.295 325 c HA 0.449 5.019 4.570 0.000 0.000 0.331 325 c C 0.530 174.793 174.090 0.289 0.000 1.280 325 c CA -0.634 55.664 56.329 -0.052 0.000 1.746 325 c CB 0.393 42.559 42.510 -0.573 0.000 2.328 325 c HN 0.197 nan 8.230 nan 0.000 0.521 326 D N -0.242 120.351 120.400 0.322 0.000 2.478 326 D HA 0.163 4.803 4.640 0.000 0.000 0.263 326 D C -0.348 175.986 176.300 0.056 0.000 1.153 326 D CA -0.340 53.820 54.000 0.267 0.000 1.038 326 D CB 0.395 41.291 40.800 0.161 0.000 1.120 326 D HN 0.619 nan 8.370 nan 0.000 0.564 327 Y N 2.137 122.135 120.300 -0.503 0.000 2.802 327 Y HA 0.050 4.600 4.550 0.000 0.000 0.333 327 Y C -1.724 173.824 175.900 -0.587 0.000 1.244 327 Y CA -1.003 56.485 58.100 -1.020 0.000 1.558 327 Y CB 0.202 38.244 38.460 -0.697 0.000 1.233 327 Y HN -0.001 nan 8.280 nan 0.000 0.547 328 P HA 0.008 nan 4.420 nan 0.000 0.271 328 P C -1.213 175.711 177.300 -0.626 0.000 1.226 328 P CA -0.091 62.365 63.100 -1.073 0.000 0.765 328 P CB 0.975 31.568 31.700 -1.844 0.000 0.835 329 D N 3.613 123.803 120.400 -0.351 0.000 2.456 329 D HA 0.276 4.916 4.640 0.000 0.000 0.219 329 D C -0.363 175.779 176.300 -0.264 0.000 1.126 329 D CA -0.439 53.431 54.000 -0.217 0.000 0.890 329 D CB -0.347 40.382 40.800 -0.119 0.000 1.025 329 D HN 0.207 nan 8.370 nan 0.000 0.511 330 I N 4.067 124.451 120.570 -0.310 0.000 2.304 330 I HA 0.196 4.366 4.170 0.000 0.000 0.291 330 I C 0.401 176.348 176.117 -0.283 0.000 1.018 330 I CA -0.946 60.163 61.300 -0.320 0.000 1.260 330 I CB 0.994 38.758 38.000 -0.395 0.000 1.390 330 I HN 0.070 nan 8.210 nan 0.000 0.475 331 K N 6.145 126.385 120.400 -0.266 0.000 2.312 331 K HA 0.191 4.511 4.320 0.000 0.000 0.287 331 K C 0.299 176.642 176.600 -0.429 0.000 1.062 331 K CA -0.129 55.916 56.287 -0.403 0.000 0.934 331 K CB 0.280 32.563 32.500 -0.361 0.000 1.027 331 K HN 0.639 nan 8.250 nan 0.000 0.478 332 H N -0.779 118.078 119.070 -0.354 0.000 3.132 332 H HA -0.158 4.398 4.556 0.000 0.000 0.237 332 H C 0.626 175.695 175.328 -0.431 0.000 1.189 332 H CA 1.141 56.831 56.048 -0.596 0.000 1.129 332 H CB -1.429 27.599 29.762 -1.224 0.000 1.225 332 H HN 0.830 nan 8.280 nan 0.000 0.323 333 G N -1.471 107.156 108.800 -0.288 0.000 2.753 333 G HA2 0.691 4.651 3.960 0.000 0.000 0.303 333 G HA3 0.691 4.651 3.960 0.000 0.000 0.303 333 G C -0.330 174.214 174.900 -0.593 0.000 1.242 333 G CA 0.139 44.992 45.100 -0.413 0.000 0.810 333 G HN 0.729 nan 8.290 nan 0.000 0.515 334 G N -1.521 106.748 108.800 -0.885 0.000 2.466 334 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 334 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 334 G C -1.498 173.066 174.900 -0.560 0.000 1.460 334 G CA -0.853 43.835 45.100 -0.687 0.000 0.791 334 G HN 0.601 nan 8.290 nan 0.000 0.505 335 L N 0.412 121.489 121.223 -0.243 0.000 2.375 335 L HA 0.431 4.771 4.340 0.000 0.000 0.271 335 L C -0.060 176.818 176.870 0.014 0.000 1.107 335 L CA -0.875 53.897 54.840 -0.113 0.000 0.806 335 L CB 0.936 42.908 42.059 -0.145 0.000 1.146 335 L HN 0.528 nan 8.230 nan 0.000 0.447 336 Y N 1.296 121.645 120.300 0.082 0.000 2.357 336 Y HA 0.070 4.621 4.550 0.001 0.000 0.340 336 Y C 0.797 176.578 175.900 -0.199 0.000 1.260 336 Y CA -0.297 57.682 58.100 -0.203 0.000 1.425 336 Y CB 0.113 38.218 38.460 -0.591 0.000 1.326 336 Y HN 0.498 nan 8.280 nan 0.000 0.580 337 H N 0.250 119.508 119.070 0.313 0.000 2.604 337 H HA -0.233 4.323 4.556 0.000 0.000 0.321 337 H C 1.428 176.873 175.328 0.194 0.000 1.132 337 H CA 0.920 57.089 56.048 0.201 0.000 1.129 337 H CB -1.446 28.416 29.762 0.166 0.000 1.526 337 H HN 0.904 nan 8.280 nan 0.000 0.415 338 E N 1.343 121.700 120.200 0.261 0.000 2.070 338 E HA -0.241 4.109 4.350 0.000 0.000 0.197 338 E C 1.968 178.700 176.600 0.221 0.000 1.004 338 E CA 1.681 58.236 56.400 0.259 0.000 0.805 338 E CB 0.152 29.971 29.700 0.198 0.000 0.744 338 E HN 0.665 nan 8.360 nan 0.000 0.451 339 N N 0.539 119.343 118.700 0.173 0.000 2.166 339 N HA -0.205 4.535 4.740 0.000 0.000 0.186 339 N C 1.745 177.356 175.510 0.168 0.000 1.019 339 N CA 1.695 54.825 53.050 0.134 0.000 0.856 339 N CB -0.567 37.982 38.487 0.103 0.000 0.993 339 N HN 0.294 nan 8.380 nan 0.000 0.426 340 M N -0.631 119.084 119.600 0.191 0.000 2.388 340 M HA 0.141 4.621 4.480 0.000 0.000 0.265 340 M C 2.062 178.498 176.300 0.226 0.000 1.088 340 M CA 0.882 56.291 55.300 0.181 0.000 1.134 340 M CB 0.168 32.834 32.600 0.109 0.000 1.384 340 M HN 0.088 nan 8.290 nan 0.000 0.447 341 R N -0.724 119.926 120.500 0.250 0.000 2.105 341 R HA 0.077 4.417 4.340 0.000 0.000 0.214 341 R C 2.179 178.740 176.300 0.435 0.000 1.091 341 R CA 0.576 56.816 56.100 0.233 0.000 1.007 341 R CB -0.198 30.187 30.300 0.141 0.000 0.912 341 R HN 0.204 nan 8.270 nan 0.000 0.450 342 R N 1.130 121.921 120.500 0.484 0.000 2.119 342 R HA -0.132 4.208 4.340 0.000 0.000 0.246 342 R C -0.860 175.671 176.300 0.385 0.000 1.146 342 R CA 1.717 58.106 56.100 0.483 0.000 0.962 342 R CB -0.885 29.469 30.300 0.089 0.000 0.863 342 R HN 0.128 nan 8.270 nan 0.000 0.442 343 P HA -0.070 nan 4.420 nan 0.000 0.234 343 P C -0.278 176.879 177.300 -0.239 0.000 1.167 343 P CA 1.064 64.138 63.100 -0.043 0.000 0.763 343 P CB 0.086 31.669 31.700 -0.197 0.000 0.835 344 Y N -2.851 117.466 120.300 0.028 0.000 2.507 344 Y HA 0.284 4.835 4.550 0.001 0.000 0.254 344 Y C 0.688 176.479 175.900 -0.182 0.000 1.171 344 Y CA -0.623 57.422 58.100 -0.092 0.000 1.238 344 Y CB -0.461 37.905 38.460 -0.156 0.000 1.148 344 Y HN -0.176 nan 8.280 nan 0.000 0.525 345 F N 2.437 122.500 119.950 0.188 0.000 2.377 345 F HA 0.423 4.950 4.527 0.000 0.000 0.328 345 F C -1.530 174.339 175.800 0.114 0.000 1.094 345 F CA -2.445 55.662 58.000 0.177 0.000 1.093 345 F CB 0.206 39.335 39.000 0.216 0.000 1.214 345 F HN -0.110 nan 8.300 nan 0.000 0.518 346 P HA 0.298 nan 4.420 nan 0.000 0.274 346 P C -1.049 176.398 177.300 0.245 0.000 1.256 346 P CA -0.193 63.118 63.100 0.352 0.000 0.795 346 P CB 1.533 33.358 31.700 0.209 0.000 1.038 347 V N -0.293 119.786 119.914 0.275 0.000 3.001 347 V HA 0.637 4.757 4.120 0.000 0.000 0.314 347 V C 0.096 176.232 176.094 0.070 0.000 1.099 347 V CA -0.915 61.479 62.300 0.156 0.000 0.989 347 V CB 1.962 33.930 31.823 0.242 0.000 1.040 347 V HN 0.887 nan 8.190 nan 0.000 0.434 348 A N 2.035 124.872 122.820 0.027 0.000 2.279 348 A HA 0.700 5.020 4.320 0.000 0.000 0.303 348 A C -0.228 177.329 177.584 -0.044 0.000 1.108 348 A CA -0.411 51.620 52.037 -0.010 0.000 0.830 348 A CB 0.830 19.827 19.000 -0.005 0.000 1.106 348 A HN 0.721 nan 8.150 nan 0.000 0.493 349 V N 1.256 121.139 119.914 -0.052 0.000 2.617 349 V HA 0.378 4.498 4.120 0.000 0.000 0.304 349 V C 1.550 177.630 176.094 -0.023 0.000 1.040 349 V CA 2.159 64.424 62.300 -0.058 0.000 1.149 349 V CB 0.102 31.897 31.823 -0.046 0.000 0.914 349 V HN 1.863 nan 8.190 nan 0.000 0.487 350 G N 4.122 112.923 108.800 0.002 0.000 2.339 350 G HA2 -0.162 3.798 3.960 0.000 0.000 0.209 350 G HA3 -0.162 3.798 3.960 0.000 0.000 0.209 350 G C 0.304 175.250 174.900 0.077 0.000 1.015 350 G CA -0.393 44.744 45.100 0.061 0.000 0.635 350 G HN 0.523 nan 8.290 nan 0.000 0.499 351 K N 0.953 121.337 120.400 -0.026 0.000 2.414 351 K HA 0.510 4.830 4.320 0.000 0.000 0.272 351 K C -0.112 176.416 176.600 -0.120 0.000 0.993 351 K CA 0.180 56.363 56.287 -0.174 0.000 0.964 351 K CB 0.508 32.944 32.500 -0.107 0.000 0.925 351 K HN 0.810 nan 8.250 nan 0.000 0.487 352 Y N -0.415 119.633 120.300 -0.420 0.000 2.571 352 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 352 Y C -1.509 174.023 175.900 -0.614 0.000 1.076 352 Y CA -1.469 56.394 58.100 -0.395 0.000 1.029 352 Y CB 1.000 39.039 38.460 -0.702 0.000 1.308 352 Y HN 0.426 nan 8.280 nan 0.000 0.461 353 Y N 0.516 121.060 120.300 0.406 0.000 2.504 353 Y HA 0.541 5.091 4.550 0.000 0.000 0.344 353 Y C -0.235 175.955 175.900 0.484 0.000 1.023 353 Y CA -1.257 57.072 58.100 0.382 0.000 1.020 353 Y CB 2.491 41.094 38.460 0.238 0.000 1.282 353 Y HN 0.789 nan 8.280 nan 0.000 0.454 354 S N 2.315 118.420 115.700 0.675 0.000 2.549 354 S HA 0.447 4.917 4.470 0.000 0.000 0.283 354 S C -0.889 173.974 174.600 0.438 0.000 1.320 354 S CA -0.345 58.141 58.200 0.476 0.000 1.058 354 S CB -0.136 63.323 63.200 0.431 0.000 0.882 354 S HN 0.658 nan 8.310 nan 0.000 0.498 355 Y N 0.335 120.719 120.300 0.139 0.000 2.638 355 Y HA 0.789 5.339 4.550 0.000 0.000 0.339 355 Y C -0.858 174.979 175.900 -0.105 0.000 1.084 355 Y CA -1.937 56.086 58.100 -0.129 0.000 1.068 355 Y CB 0.841 39.189 38.460 -0.186 0.000 1.294 355 Y HN 0.778 nan 8.280 nan 0.000 0.480 356 Y N -1.041 119.015 120.300 -0.407 0.000 2.633 356 Y HA 0.853 5.403 4.550 0.000 0.000 0.339 356 Y C -1.187 174.733 175.900 0.034 0.000 1.045 356 Y CA -1.963 55.986 58.100 -0.251 0.000 1.098 356 Y CB 1.165 39.475 38.460 -0.248 0.000 1.296 356 Y HN 0.847 nan 8.280 nan 0.000 0.494 357 c N 1.971 120.744 118.600 0.289 0.000 2.435 357 c HA 0.404 4.974 4.570 0.000 0.000 0.333 357 c C -0.313 173.989 174.090 0.353 0.000 1.202 357 c CA -0.625 55.846 56.329 0.238 0.000 1.830 357 c CB 1.029 43.724 42.510 0.308 0.000 2.326 357 c HN 0.794 nan 8.230 nan 0.000 0.507 358 D N 0.977 121.491 120.400 0.190 0.000 2.363 358 D HA 0.082 4.722 4.640 0.000 0.000 0.240 358 D C 0.250 176.716 176.300 0.276 0.000 1.236 358 D CA 0.091 54.217 54.000 0.209 0.000 0.927 358 D CB 0.349 41.195 40.800 0.076 0.000 1.150 358 D HN 0.678 nan 8.370 nan 0.000 0.458 359 E N -0.315 119.968 120.200 0.138 0.000 2.529 359 E HA -0.139 4.211 4.350 0.000 0.000 0.259 359 E C -0.359 176.309 176.600 0.113 0.000 0.966 359 E CA 0.429 56.808 56.400 -0.035 0.000 0.937 359 E CB 0.009 29.553 29.700 -0.259 0.000 0.923 359 E HN 0.579 nan 8.360 nan 0.000 0.468 360 H N 0.626 119.808 119.070 0.187 0.000 3.829 360 H HA -0.157 4.399 4.556 0.000 0.000 0.153 360 H C -0.846 174.356 175.328 -0.210 0.000 0.816 360 H CA 0.780 56.832 56.048 0.007 0.000 1.249 360 H CB -1.385 28.312 29.762 -0.108 0.000 0.854 360 H HN 0.391 nan 8.280 nan 0.000 0.467 361 F N 0.926 120.955 119.950 0.133 0.000 2.538 361 F HA 0.583 5.110 4.527 0.000 0.000 0.325 361 F C 0.355 176.228 175.800 0.121 0.000 1.066 361 F CA -0.633 57.421 58.000 0.091 0.000 0.946 361 F CB 1.835 40.882 39.000 0.078 0.000 1.199 361 F HN -0.024 nan 8.300 nan 0.000 0.473 362 E N -0.317 120.037 120.200 0.258 0.000 2.416 362 E HA 0.381 4.731 4.350 0.000 0.000 0.273 362 E C -1.035 175.663 176.600 0.163 0.000 0.935 362 E CA -1.035 55.479 56.400 0.191 0.000 0.784 362 E CB 2.462 32.223 29.700 0.103 0.000 1.301 362 E HN 0.640 nan 8.360 nan 0.000 0.454 363 T N -2.189 112.422 114.554 0.094 0.000 2.899 363 T HA 0.239 4.589 4.350 0.000 0.000 0.284 363 T C -2.030 172.698 174.700 0.047 0.000 1.004 363 T CA -1.790 60.363 62.100 0.089 0.000 1.043 363 T CB 1.152 70.009 68.868 -0.018 0.000 1.013 363 T HN 0.064 nan 8.240 nan 0.000 0.518 364 P HA -0.099 nan 4.420 nan 0.000 0.222 364 P C 1.494 178.790 177.300 -0.006 0.000 1.142 364 P CA 1.127 64.247 63.100 0.033 0.000 0.788 364 P CB -0.103 31.626 31.700 0.048 0.000 0.767 365 S N -2.156 113.521 115.700 -0.039 0.000 2.603 365 S HA 0.213 4.683 4.470 0.000 0.000 0.220 365 S C 1.738 176.283 174.600 -0.092 0.000 0.967 365 S CA 0.712 58.861 58.200 -0.085 0.000 0.920 365 S CB -1.017 62.088 63.200 -0.158 0.000 0.773 365 S HN 0.279 nan 8.310 nan 0.000 0.529 366 G N 0.369 109.131 108.800 -0.064 0.000 2.241 366 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 366 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 366 G C 0.313 175.188 174.900 -0.041 0.000 0.998 366 G CA 0.214 45.286 45.100 -0.046 0.000 0.621 366 G HN 0.682 nan 8.290 nan 0.000 0.519 367 S N -0.704 114.923 115.700 -0.122 0.000 2.655 367 S HA 0.527 4.998 4.470 0.000 0.000 0.265 367 S C 0.727 175.296 174.600 -0.052 0.000 1.240 367 S CA 0.287 58.392 58.200 -0.159 0.000 0.986 367 S CB 0.710 63.593 63.200 -0.528 0.000 0.985 367 S HN 0.904 nan 8.310 nan 0.000 0.562 368 Y N -0.581 119.725 120.300 0.011 0.000 2.457 368 Y HA 0.423 4.973 4.550 0.000 0.000 0.263 368 Y C 0.012 175.992 175.900 0.135 0.000 1.164 368 Y CA -0.900 57.266 58.100 0.111 0.000 1.274 368 Y CB 0.149 38.722 38.460 0.189 0.000 1.097 368 Y HN 0.625 nan 8.280 nan 0.000 0.523 369 W N 0.430 121.418 121.300 -0.521 0.000 3.127 369 W HA 0.710 5.370 4.660 -0.000 0.000 0.330 369 W C -1.796 174.389 176.519 -0.557 0.000 1.187 369 W CA -0.892 56.097 57.345 -0.594 0.000 1.198 369 W CB 1.652 30.809 29.460 -0.505 0.000 1.408 369 W HN -0.059 nan 8.180 nan 0.000 0.529 370 D N -0.340 119.635 120.400 -0.708 0.000 3.831 370 D HA 0.349 4.989 4.640 0.000 0.000 0.327 370 D C -1.555 174.515 176.300 -0.383 0.000 1.505 370 D CA -0.280 53.361 54.000 -0.599 0.000 0.976 370 D CB 1.067 41.681 40.800 -0.310 0.000 1.421 370 D HN 0.562 nan 8.370 nan 0.000 0.624 371 H N -0.266 118.976 119.070 0.286 0.000 2.679 371 H HA 0.566 5.122 4.556 0.000 0.000 0.360 371 H C -0.433 175.171 175.328 0.460 0.000 1.105 371 H CA -0.769 55.518 56.048 0.397 0.000 1.196 371 H CB 2.085 31.929 29.762 0.137 0.000 1.636 371 H HN 0.250 nan 8.280 nan 0.000 0.531 372 I N 0.221 121.072 120.570 0.469 0.000 2.498 372 I HA 0.502 4.672 4.170 0.000 0.000 0.301 372 I C -0.762 175.606 176.117 0.418 0.000 0.984 372 I CA -0.552 60.950 61.300 0.337 0.000 1.204 372 I CB 1.626 39.620 38.000 -0.009 0.000 1.362 372 I HN 0.534 nan 8.210 nan 0.000 0.471 373 H N 4.633 123.997 119.070 0.491 0.000 2.572 373 H HA 0.256 4.812 4.556 0.000 0.000 0.359 373 H C -1.004 174.434 175.328 0.184 0.000 1.134 373 H CA -0.634 55.643 56.048 0.382 0.000 1.187 373 H CB 2.346 32.231 29.762 0.205 0.000 1.597 373 H HN 0.815 nan 8.280 nan 0.000 0.524 374 c N 4.543 123.126 118.600 -0.028 0.000 2.442 374 c HA 0.307 4.877 4.570 0.000 0.000 0.362 374 c C 0.921 174.900 174.090 -0.186 0.000 1.242 374 c CA -0.119 55.912 56.329 -0.496 0.000 1.741 374 c CB -1.734 40.414 42.510 -0.604 0.000 2.378 374 c HN 0.855 nan 8.230 nan 0.000 0.549 375 T N 2.891 117.339 114.554 -0.177 0.000 2.940 375 T HA 0.357 4.707 4.350 0.000 0.000 0.288 375 T C 0.838 175.475 174.700 -0.106 0.000 1.045 375 T CA -0.572 61.476 62.100 -0.086 0.000 1.018 375 T CB 1.246 70.095 68.868 -0.032 0.000 1.151 375 T HN 0.697 nan 8.240 nan 0.000 0.529 376 Q N 0.014 119.775 119.800 -0.064 0.000 2.135 376 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 376 Q C 0.697 176.665 176.000 -0.054 0.000 0.981 376 Q CA 1.581 57.351 55.803 -0.055 0.000 0.856 376 Q CB -0.107 28.611 28.738 -0.033 0.000 0.902 376 Q HN 0.625 nan 8.270 nan 0.000 0.425 377 D N -0.352 120.022 120.400 -0.044 0.000 2.370 377 D HA 0.202 4.842 4.640 0.000 0.000 0.230 377 D C 0.598 176.879 176.300 -0.030 0.000 1.143 377 D CA 0.738 54.721 54.000 -0.028 0.000 0.834 377 D CB 0.372 41.166 40.800 -0.011 0.000 0.944 377 D HN 0.318 nan 8.370 nan 0.000 0.504 378 G N 0.370 109.121 108.800 -0.081 0.000 2.548 378 G HA2 -0.223 3.737 3.960 0.000 0.000 0.208 378 G HA3 -0.223 3.737 3.960 0.000 0.000 0.208 378 G C -1.058 173.762 174.900 -0.132 0.000 1.308 378 G CA -0.950 44.080 45.100 -0.117 0.000 0.924 378 G HN 0.189 nan 8.290 nan 0.000 0.540 379 W N 0.886 122.198 121.300 0.020 0.000 2.253 379 W HA 0.540 5.200 4.660 -0.000 0.000 0.322 379 W C 0.887 177.416 176.519 0.016 0.000 1.342 379 W CA 0.814 58.171 57.345 0.021 0.000 1.218 379 W CB 1.353 30.793 29.460 -0.033 0.000 1.205 379 W HN 0.662 nan 8.180 nan 0.000 0.551 380 S N 5.195 121.078 115.700 0.306 0.000 2.500 380 S HA 0.545 5.015 4.470 0.000 0.000 0.301 380 S C -2.352 172.386 174.600 0.230 0.000 1.092 380 S CA -1.979 56.340 58.200 0.198 0.000 1.030 380 S CB 1.065 64.341 63.200 0.127 0.000 1.031 380 S HN 0.154 nan 8.310 nan 0.000 0.483 381 P HA 0.204 nan 4.420 nan 0.000 0.272 381 P C 0.289 177.627 177.300 0.063 0.000 1.223 381 P CA -0.184 62.968 63.100 0.086 0.000 0.784 381 P CB 0.694 32.441 31.700 0.077 0.000 0.923 382 A N 2.697 125.552 122.820 0.059 0.000 2.015 382 A HA -0.003 4.317 4.320 0.000 0.000 0.219 382 A C 1.025 178.624 177.584 0.026 0.000 1.163 382 A CA 1.246 53.313 52.037 0.051 0.000 0.646 382 A CB -0.506 18.522 19.000 0.046 0.000 0.806 382 A HN 0.413 nan 8.150 nan 0.000 0.448 383 V N 1.705 121.637 119.914 0.030 0.000 2.266 383 V HA 0.185 4.305 4.120 0.000 0.000 0.266 383 V C -1.646 174.473 176.094 0.042 0.000 1.036 383 V CA -0.799 61.523 62.300 0.036 0.000 0.828 383 V CB 1.189 33.045 31.823 0.055 0.000 1.081 383 V HN 0.339 nan 8.190 nan 0.000 0.449 384 P HA 0.011 nan 4.420 nan 0.000 0.218 384 P C 0.381 177.793 177.300 0.187 0.000 1.152 384 P CA 0.545 63.631 63.100 -0.024 0.000 0.826 384 P CB 0.516 31.964 31.700 -0.420 0.000 0.790 385 c N 0.441 119.137 118.600 0.161 0.000 2.455 385 c HA 0.634 5.204 4.570 0.000 0.000 0.320 385 c C -0.024 174.234 174.090 0.280 0.000 1.226 385 c CA -0.599 55.879 56.329 0.248 0.000 1.569 385 c CB 0.615 43.246 42.510 0.201 0.000 2.200 385 c HN 0.073 nan 8.230 nan 0.000 0.491 386 L N 2.515 123.914 121.223 0.294 0.000 2.354 386 L HA 0.630 4.970 4.340 0.000 0.000 0.269 386 L C 0.038 176.960 176.870 0.087 0.000 1.005 386 L CA -0.672 54.291 54.840 0.205 0.000 0.819 386 L CB 1.105 43.213 42.059 0.081 0.000 1.311 386 L HN 0.524 nan 8.230 nan 0.000 0.423 387 R N 2.468 122.840 120.500 -0.213 0.000 2.643 387 R HA 0.283 4.624 4.340 0.000 0.000 0.270 387 R C -1.137 174.915 176.300 -0.414 0.000 1.061 387 R CA 0.232 55.890 56.100 -0.737 0.000 1.107 387 R CB 0.414 30.301 30.300 -0.688 0.000 0.999 387 R HN 0.294 nan 8.270 nan 0.000 0.460 388 K N 3.752 123.902 120.400 -0.418 0.000 2.507 388 K HA 0.380 4.700 4.320 0.000 0.000 0.252 388 K C -1.219 175.188 176.600 -0.320 0.000 0.943 388 K CA -0.517 55.587 56.287 -0.304 0.000 0.808 388 K CB 1.605 33.975 32.500 -0.216 0.000 1.142 388 K HN 0.632 nan 8.250 nan 0.000 0.426 389 c N 2.708 121.060 118.600 -0.414 0.000 2.411 389 c HA 0.553 5.124 4.570 0.000 0.000 0.330 389 c C -0.552 173.481 174.090 -0.095 0.000 1.224 389 c CA -0.999 55.066 56.329 -0.440 0.000 1.770 389 c CB -0.248 41.449 42.510 -1.354 0.000 2.297 389 c HN 0.630 nan 8.230 nan 0.000 0.507 390 Y N 0.727 121.125 120.300 0.163 0.000 2.331 390 Y HA 0.443 4.994 4.550 0.000 0.000 0.338 390 Y C -0.001 176.293 175.900 0.656 0.000 0.992 390 Y CA -0.940 57.357 58.100 0.329 0.000 1.121 390 Y CB 0.557 39.124 38.460 0.178 0.000 1.184 390 Y HN 0.652 nan 8.280 nan 0.000 0.469 391 F N 7.273 127.607 119.950 0.641 0.000 2.471 391 F HA 0.336 4.863 4.527 0.000 0.000 0.365 391 F C -2.001 173.996 175.800 0.329 0.000 1.095 391 F CA -2.259 56.018 58.000 0.463 0.000 1.174 391 F CB 0.530 39.792 39.000 0.437 0.000 1.105 391 F HN 0.316 nan 8.300 nan 0.000 0.535 392 P HA -0.009 nan 4.420 nan 0.000 0.274 392 P C -1.185 176.247 177.300 0.221 0.000 1.246 392 P CA -0.207 62.982 63.100 0.148 0.000 0.795 392 P CB 0.562 32.235 31.700 -0.045 0.000 1.006 393 Y N 1.213 121.581 120.300 0.114 0.000 2.526 393 Y HA 0.136 4.686 4.550 0.000 0.000 0.330 393 Y C -0.059 175.750 175.900 -0.152 0.000 1.156 393 Y CA 0.314 58.284 58.100 -0.217 0.000 1.419 393 Y CB -0.051 38.156 38.460 -0.423 0.000 1.250 393 Y HN 0.126 nan 8.280 nan 0.000 0.540 394 L N 7.524 128.235 121.223 -0.853 0.000 2.262 394 L HA 0.184 4.524 4.340 0.000 0.000 0.288 394 L C 1.297 177.727 176.870 -0.734 0.000 1.035 394 L CA -0.210 54.266 54.840 -0.606 0.000 0.820 394 L CB 1.301 43.099 42.059 -0.436 0.000 1.204 394 L HN 0.811 nan 8.230 nan 0.000 0.424 395 E N 3.297 123.290 120.200 -0.345 0.000 2.033 395 E HA -0.228 4.122 4.350 0.000 0.000 0.199 395 E C 0.351 176.756 176.600 -0.324 0.000 1.011 395 E CA 1.804 58.099 56.400 -0.174 0.000 0.815 395 E CB 0.199 29.831 29.700 -0.114 0.000 0.755 395 E HN 0.683 nan 8.360 nan 0.000 0.451 396 N N -0.411 117.980 118.700 -0.514 0.000 2.610 396 N HA 0.301 5.041 4.740 0.000 0.000 0.309 396 N C -0.891 173.957 175.510 -1.102 0.000 1.536 396 N CA -0.213 52.380 53.050 -0.763 0.000 0.954 396 N CB 1.713 39.455 38.487 -1.242 0.000 1.310 396 N HN 0.138 nan 8.380 nan 0.000 0.502 397 G N -0.320 107.742 108.800 -1.230 0.000 2.694 397 G HA2 0.357 4.317 3.960 0.000 0.000 0.290 397 G HA3 0.357 4.317 3.960 0.000 0.000 0.290 397 G C -1.574 172.747 174.900 -0.964 0.000 1.386 397 G CA -0.477 43.963 45.100 -1.100 0.000 0.872 397 G HN 0.061 nan 8.290 nan 0.000 0.475 398 Y N 0.734 120.837 120.300 -0.330 0.000 2.377 398 Y HA 0.252 4.802 4.550 0.000 0.000 0.330 398 Y C 1.234 177.053 175.900 -0.135 0.000 1.108 398 Y CA -0.470 57.559 58.100 -0.118 0.000 1.308 398 Y CB 1.052 39.500 38.460 -0.020 0.000 1.216 398 Y HN 0.325 nan 8.280 nan 0.000 0.518 399 N N 3.379 122.110 118.700 0.051 0.000 2.546 399 N HA 0.030 4.770 4.740 0.000 0.000 0.286 399 N C 0.395 175.964 175.510 0.098 0.000 1.259 399 N CA 0.057 53.114 53.050 0.012 0.000 0.939 399 N CB 0.619 39.050 38.487 -0.094 0.000 1.243 399 N HN 0.777 nan 8.380 nan 0.000 0.511 400 Q N 0.042 119.876 119.800 0.056 0.000 2.230 400 Q HA 0.104 4.444 4.340 0.000 0.000 0.202 400 Q C 0.807 176.819 176.000 0.019 0.000 0.963 400 Q CA 0.994 56.817 55.803 0.035 0.000 0.866 400 Q CB 0.193 28.926 28.738 -0.008 0.000 0.931 400 Q HN 0.209 nan 8.270 nan 0.000 0.452 401 N N -0.390 118.282 118.700 -0.047 0.000 2.235 401 N HA -0.040 4.700 4.740 0.000 0.000 0.209 401 N C -0.663 174.945 175.510 0.164 0.000 1.122 401 N CA 0.018 53.021 53.050 -0.078 0.000 0.845 401 N CB 0.151 38.313 38.487 -0.542 0.000 1.004 401 N HN 0.389 nan 8.380 nan 0.000 0.499 402 H N 0.316 119.474 119.070 0.147 0.000 3.107 402 H HA 0.080 4.636 4.556 0.000 0.000 0.301 402 H C 1.143 176.607 175.328 0.226 0.000 0.981 402 H CA 1.221 57.424 56.048 0.259 0.000 1.443 402 H CB 0.310 30.220 29.762 0.245 0.000 1.479 402 H HN 0.456 nan 8.280 nan 0.000 0.564 403 G N 4.445 113.295 108.800 0.084 0.000 2.179 403 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 403 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 403 G C 0.474 175.406 174.900 0.053 0.000 0.977 403 G CA 0.199 45.281 45.100 -0.031 0.000 0.641 403 G HN 0.676 nan 8.290 nan 0.000 0.533 404 R N 0.499 121.034 120.500 0.059 0.000 2.594 404 R HA 0.456 4.796 4.340 0.000 0.000 0.272 404 R C 0.409 176.448 176.300 -0.435 0.000 1.074 404 R CA 0.126 56.094 56.100 -0.220 0.000 1.105 404 R CB 0.479 30.595 30.300 -0.307 0.000 1.008 404 R HN 0.187 nan 8.270 nan 0.000 0.472 405 K N 2.718 122.724 120.400 -0.657 0.000 2.211 405 K HA 0.291 4.611 4.320 0.000 0.000 0.275 405 K C -1.127 174.973 176.600 -0.833 0.000 1.024 405 K CA -0.185 55.697 56.287 -0.676 0.000 0.887 405 K CB 0.815 33.002 32.500 -0.522 0.000 1.084 405 K HN 0.249 nan 8.250 nan 0.000 0.463 406 F N 1.176 121.065 119.950 -0.102 0.000 2.563 406 F HA 0.341 4.868 4.527 0.001 0.000 0.316 406 F C 0.140 175.833 175.800 -0.178 0.000 1.076 406 F CA -1.042 56.922 58.000 -0.060 0.000 0.921 406 F CB 1.311 40.383 39.000 0.120 0.000 1.209 406 F HN 0.105 nan 8.300 nan 0.000 0.462 407 V N 2.088 122.047 119.914 0.074 0.000 2.997 407 V HA 0.311 4.431 4.120 0.000 0.000 0.311 407 V C -0.051 176.004 176.094 -0.064 0.000 1.066 407 V CA -0.556 61.723 62.300 -0.035 0.000 1.039 407 V CB 1.688 33.505 31.823 -0.009 0.000 1.081 407 V HN 0.823 nan 8.190 nan 0.000 0.467 408 Q N 2.075 121.816 119.800 -0.099 0.000 2.283 408 Q HA 0.289 4.629 4.340 0.000 0.000 0.301 408 Q C 1.051 177.027 176.000 -0.041 0.000 1.063 408 Q CA 1.302 57.046 55.803 -0.099 0.000 0.952 408 Q CB 0.383 29.076 28.738 -0.075 0.000 1.166 408 Q HN 1.326 nan 8.270 nan 0.000 0.381 409 G N 2.804 111.582 108.800 -0.037 0.000 2.194 409 G HA2 -0.263 3.697 3.960 0.000 0.000 0.236 409 G HA3 -0.263 3.697 3.960 0.000 0.000 0.236 409 G C -0.132 174.776 174.900 0.013 0.000 0.987 409 G CA 0.205 45.303 45.100 -0.003 0.000 0.635 409 G HN 0.542 nan 8.290 nan 0.000 0.520 410 K N 1.627 122.036 120.400 0.015 0.000 2.322 410 K HA 0.680 5.000 4.320 0.000 0.000 0.283 410 K C 0.059 176.700 176.600 0.068 0.000 1.042 410 K CA 0.106 56.416 56.287 0.038 0.000 0.958 410 K CB 0.849 33.396 32.500 0.079 0.000 0.984 410 K HN 0.091 nan 8.250 nan 0.000 0.473 411 S N 4.074 119.790 115.700 0.026 0.000 2.532 411 S HA 0.665 5.135 4.470 0.000 0.000 0.301 411 S C -0.868 173.693 174.600 -0.066 0.000 1.083 411 S CA -0.804 57.416 58.200 0.033 0.000 1.025 411 S CB 0.667 63.880 63.200 0.022 0.000 1.056 411 S HN 0.498 nan 8.310 nan 0.000 0.494 412 I N 2.131 122.661 120.570 -0.068 0.000 2.656 412 I HA 0.290 4.460 4.170 0.000 0.000 0.292 412 I C -1.353 174.708 176.117 -0.094 0.000 1.144 412 I CA -0.668 60.536 61.300 -0.160 0.000 1.038 412 I CB 2.393 40.207 38.000 -0.310 0.000 1.244 412 I HN 0.474 nan 8.210 nan 0.000 0.420 413 D N 5.000 125.343 120.400 -0.094 0.000 2.380 413 D HA 0.235 4.875 4.640 0.000 0.000 0.230 413 D C -0.104 176.166 176.300 -0.051 0.000 1.154 413 D CA -0.064 53.903 54.000 -0.056 0.000 0.859 413 D CB 1.495 42.269 40.800 -0.043 0.000 1.045 413 D HN 0.029 nan 8.370 nan 0.000 0.495 414 V N 2.194 122.097 119.914 -0.018 0.000 2.485 414 V HA 0.280 4.400 4.120 0.000 0.000 0.287 414 V C 0.723 176.829 176.094 0.020 0.000 1.022 414 V CA -0.427 61.885 62.300 0.019 0.000 1.067 414 V CB 0.680 32.516 31.823 0.022 0.000 0.967 414 V HN 0.622 nan 8.190 nan 0.000 0.479 415 A N 5.649 128.493 122.820 0.040 0.000 2.366 415 A HA 0.491 4.811 4.320 0.000 0.000 0.322 415 A C 0.071 177.730 177.584 0.124 0.000 1.397 415 A CA -0.350 51.759 52.037 0.120 0.000 0.984 415 A CB -0.136 18.960 19.000 0.161 0.000 1.149 415 A HN 0.848 nan 8.150 nan 0.000 0.540 416 c N 1.168 119.803 118.600 0.059 0.000 2.362 416 c HA 0.424 4.994 4.570 0.000 0.000 0.363 416 c C 0.994 175.063 174.090 -0.035 0.000 1.220 416 c CA -0.433 55.848 56.329 -0.079 0.000 2.379 416 c CB 0.065 42.567 42.510 -0.013 0.000 2.351 416 c HN 0.904 nan 8.230 nan 0.000 0.582 417 H N 0.871 119.813 119.070 -0.213 0.000 2.757 417 H HA 0.136 4.692 4.556 0.000 0.000 0.370 417 H C -2.050 173.350 175.328 0.120 0.000 1.172 417 H CA -0.930 55.011 56.048 -0.179 0.000 1.426 417 H CB 0.030 29.662 29.762 -0.218 0.000 1.438 417 H HN 0.396 nan 8.280 nan 0.000 0.612 418 P HA -0.062 nan 4.420 nan 0.000 0.261 418 P C 0.713 178.088 177.300 0.125 0.000 1.183 418 P CA 1.320 64.517 63.100 0.162 0.000 0.761 418 P CB 0.456 32.222 31.700 0.110 0.000 0.785 419 G N 1.300 110.101 108.800 0.002 0.000 2.175 419 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 419 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 419 G C -0.430 174.213 174.900 -0.428 0.000 0.982 419 G CA -0.390 44.577 45.100 -0.222 0.000 0.641 419 G HN 0.460 nan 8.290 nan 0.000 0.527 420 Y N 0.209 120.511 120.300 0.004 0.000 2.536 420 Y HA 0.780 5.331 4.550 0.000 0.000 0.347 420 Y C 0.397 176.282 175.900 -0.025 0.000 1.000 420 Y CA -0.201 57.888 58.100 -0.019 0.000 1.051 420 Y CB 2.371 40.807 38.460 -0.040 0.000 1.259 420 Y HN 0.767 nan 8.280 nan 0.000 0.468 421 A N 1.297 124.194 122.820 0.129 0.000 2.586 421 A HA 0.640 4.960 4.320 0.000 0.000 0.290 421 A C -1.652 175.949 177.584 0.028 0.000 1.086 421 A CA -0.919 51.152 52.037 0.056 0.000 0.665 421 A CB 0.886 19.904 19.000 0.031 0.000 1.279 421 A HN 0.723 nan 8.150 nan 0.000 0.423 422 L N 1.207 122.431 121.223 0.000 0.000 2.492 422 L HA 0.215 4.555 4.340 0.000 0.000 0.280 422 L C -1.788 175.078 176.870 -0.007 0.000 1.240 422 L CA -1.073 53.757 54.840 -0.018 0.000 0.831 422 L CB 0.207 42.250 42.059 -0.027 0.000 1.100 422 L HN 0.504 nan 8.230 nan 0.000 0.505 423 P HA 0.046 nan 4.420 nan 0.000 0.275 423 P C -0.454 176.843 177.300 -0.005 0.000 1.266 423 P CA -0.562 62.535 63.100 -0.005 0.000 0.793 423 P CB 0.363 32.059 31.700 -0.007 0.000 1.074 424 K N 0.544 120.942 120.400 -0.002 0.000 3.048 424 K HA -0.269 4.051 4.320 0.000 0.000 0.274 424 K C 0.233 176.832 176.600 -0.001 0.000 1.098 424 K CA 0.701 56.987 56.287 -0.001 0.000 0.807 424 K CB -1.965 30.535 32.500 0.000 0.000 1.217 424 K HN 0.663 nan 8.250 nan 0.000 0.477 425 A N -1.319 121.500 122.820 -0.002 0.000 2.905 425 A HA -0.227 4.093 4.320 0.000 0.000 0.260 425 A C 0.176 177.759 177.584 -0.001 0.000 1.398 425 A CA 1.673 53.710 52.037 -0.001 0.000 0.840 425 A CB -1.125 17.874 19.000 -0.001 0.000 1.059 425 A HN 0.562 nan 8.150 nan 0.000 0.647 426 Q N -0.936 118.862 119.800 -0.002 0.000 2.417 426 Q HA 0.420 4.761 4.340 0.000 0.000 0.241 426 Q C 1.199 177.196 176.000 -0.005 0.000 1.008 426 Q CA 0.750 56.550 55.803 -0.003 0.000 0.901 426 Q CB 0.955 29.689 28.738 -0.006 0.000 1.259 426 Q HN 0.890 nan 8.270 nan 0.000 0.489 427 T N -1.366 113.186 114.554 -0.005 0.000 2.989 427 T HA 0.117 4.467 4.350 0.000 0.000 0.250 427 T C 0.029 174.722 174.700 -0.012 0.000 0.981 427 T CA 0.400 62.497 62.100 -0.006 0.000 0.980 427 T CB 0.551 69.417 68.868 -0.003 0.000 1.133 427 T HN 0.523 nan 8.240 nan 0.000 0.489 428 T N 2.364 116.913 114.554 -0.009 0.000 2.908 428 T HA 0.708 5.058 4.350 0.000 0.000 0.290 428 T C -0.779 173.918 174.700 -0.005 0.000 1.034 428 T CA -0.565 61.529 62.100 -0.010 0.000 1.010 428 T CB 1.903 70.770 68.868 -0.000 0.000 1.068 428 T HN 0.384 nan 8.240 nan 0.000 0.481 429 V N -0.552 119.357 119.914 -0.009 0.000 2.680 429 V HA 0.923 5.043 4.120 0.000 0.000 0.309 429 V C -0.642 175.561 176.094 0.182 0.000 1.052 429 V CA -0.598 61.718 62.300 0.027 0.000 0.908 429 V CB 1.797 33.516 31.823 -0.173 0.000 1.001 429 V HN 0.905 nan 8.190 nan 0.000 0.431 430 T N 3.243 117.982 114.554 0.309 0.000 2.861 430 T HA 0.328 4.679 4.350 0.000 0.000 0.287 430 T C -0.451 174.442 174.700 0.323 0.000 1.003 430 T CA -0.305 61.981 62.100 0.310 0.000 0.977 430 T CB 1.355 70.303 68.868 0.134 0.000 0.996 430 T HN 1.110 nan 8.240 nan 0.000 0.448 431 c N 7.117 125.758 118.600 0.069 0.000 2.520 431 c HA 0.486 5.056 4.570 0.000 0.000 0.369 431 c C 0.302 174.268 174.090 -0.206 0.000 1.244 431 c CA -0.562 55.526 56.329 -0.403 0.000 1.677 431 c CB -2.088 40.033 42.510 -0.648 0.000 2.324 431 c HN 0.672 nan 8.230 nan 0.000 0.557 432 M N 3.812 123.304 119.600 -0.179 0.000 2.613 432 M HA 0.285 4.766 4.480 0.000 0.000 0.301 432 M C 1.285 177.491 176.300 -0.156 0.000 1.205 432 M CA -0.288 54.949 55.300 -0.105 0.000 0.950 432 M CB 0.492 33.071 32.600 -0.035 0.000 1.585 432 M HN 0.756 nan 8.290 nan 0.000 0.490 433 E N 0.812 120.965 120.200 -0.078 0.000 2.219 433 E HA -0.211 4.139 4.350 0.000 0.000 0.198 433 E C 0.600 177.161 176.600 -0.066 0.000 0.998 433 E CA 1.475 57.840 56.400 -0.058 0.000 0.818 433 E CB 0.249 29.991 29.700 0.070 0.000 0.741 433 E HN 0.510 nan 8.360 nan 0.000 0.477 434 N N -0.318 118.354 118.700 -0.048 0.000 2.235 434 N HA 0.166 4.906 4.740 0.000 0.000 0.209 434 N C 0.091 175.533 175.510 -0.113 0.000 1.122 434 N CA 0.812 53.844 53.050 -0.029 0.000 0.845 434 N CB 1.262 39.763 38.487 0.023 0.000 1.004 434 N HN 0.291 nan 8.380 nan 0.000 0.499 435 G N 0.162 108.835 108.800 -0.212 0.000 2.447 435 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 435 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 435 G C -1.282 173.501 174.900 -0.194 0.000 1.261 435 G CA -0.956 43.970 45.100 -0.290 0.000 1.000 435 G HN 0.208 nan 8.290 nan 0.000 0.515 436 W N 0.749 122.007 121.300 -0.070 0.000 2.251 436 W HA 0.494 5.154 4.660 0.000 0.000 0.327 436 W C 0.897 177.387 176.519 -0.048 0.000 1.361 436 W CA 0.802 58.115 57.345 -0.054 0.000 1.234 436 W CB 1.159 30.573 29.460 -0.077 0.000 1.212 436 W HN 0.638 nan 8.180 nan 0.000 0.557 437 S N 5.518 121.390 115.700 0.287 0.000 2.779 437 S HA 0.437 4.907 4.470 0.000 0.000 0.293 437 S C -2.192 172.481 174.600 0.121 0.000 1.150 437 S CA -1.601 56.687 58.200 0.147 0.000 1.057 437 S CB 0.814 64.068 63.200 0.091 0.000 1.021 437 S HN 0.186 nan 8.310 nan 0.000 0.485 438 P HA 0.319 nan 4.420 nan 0.000 0.306 438 P C -0.528 176.794 177.300 0.035 0.000 1.309 438 P CA -0.405 62.724 63.100 0.048 0.000 0.759 438 P CB 0.141 31.848 31.700 0.012 0.000 1.314 439 T N 2.298 116.857 114.554 0.009 0.000 2.817 439 T HA 0.179 4.529 4.350 0.000 0.000 0.295 439 T C -2.103 172.504 174.700 -0.155 0.000 0.958 439 T CA -0.272 61.806 62.100 -0.038 0.000 1.157 439 T CB -0.952 67.901 68.868 -0.024 0.000 0.898 439 T HN 0.274 nan 8.240 nan 0.000 0.536 440 P HA 0.225 nan 4.420 nan 0.000 0.274 440 P C -0.296 176.802 177.300 -0.336 0.000 1.291 440 P CA -0.132 62.695 63.100 -0.454 0.000 0.815 440 P CB 0.189 31.300 31.700 -0.982 0.000 0.897 441 R N 1.931 122.302 120.500 -0.216 0.000 2.629 441 R HA 0.591 4.931 4.340 0.000 0.000 0.266 441 R C -1.835 174.391 176.300 -0.123 0.000 1.051 441 R CA -0.714 55.283 56.100 -0.171 0.000 0.895 441 R CB 0.155 30.380 30.300 -0.125 0.000 1.246 441 R HN 0.207 nan 8.270 nan 0.000 0.459 442 c N 3.665 122.182 118.600 -0.138 0.000 2.264 442 c HA 0.655 5.225 4.570 0.000 0.000 0.324 442 c C 0.699 174.784 174.090 -0.007 0.000 1.267 442 c CA -0.453 55.825 56.329 -0.086 0.000 1.618 442 c CB -0.835 41.564 42.510 -0.185 0.000 2.278 442 c HN 0.779 nan 8.230 nan 0.000 0.499 443 I N 0.000 120.629 120.570 0.098 0.000 2.984 443 I HA 0.000 4.170 4.170 0.000 0.000 0.288 443 I CA 0.000 61.396 61.300 0.160 0.000 1.566 443 I CB 0.000 38.036 38.000 0.061 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494