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_A 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 4.350 4.350 -0.000 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 2.295 123.519 121.223 0.002 0.000 2.346 322 L HA 0.654 3.549 4.340 -2.407 0.000 0.276 322 L C -0.056 176.815 176.870 0.002 0.000 1.006 322 L CA -0.767 54.074 54.840 0.002 0.000 0.817 322 L CB 1.873 43.929 42.059 -0.005 0.000 1.272 322 L HN 0.505 8.735 8.230 -0.000 0.000 0.421 323 K N 3.589 123.996 120.400 0.011 0.000 2.687 323 K HA 0.260 3.135 4.320 -2.407 0.000 0.197 323 K C -1.964 174.650 176.600 0.024 0.000 1.049 323 K CA -1.292 55.007 56.287 0.019 0.000 1.030 323 K CB 1.524 34.050 32.500 0.044 0.000 1.261 323 K HN 0.296 8.546 8.250 -0.000 0.000 0.565 324 P HA -0.050 4.370 4.420 -0.000 0.000 0.222 324 P C -0.019 177.269 177.300 -0.019 0.000 1.153 324 P CA 0.302 63.389 63.100 -0.022 0.000 0.798 324 P CB 0.121 31.785 31.700 -0.060 0.000 0.796 325 c N 2.015 120.585 118.600 -0.050 0.000 2.347 325 c HA 0.424 3.550 4.570 -2.407 0.000 0.353 325 c C 0.529 174.818 174.090 0.333 0.000 1.273 325 c CA -0.531 55.778 56.329 -0.034 0.000 1.861 325 c CB -0.149 42.027 42.510 -0.558 0.000 2.420 325 c HN 0.208 8.438 8.230 -0.000 0.000 0.542 326 D N -0.366 120.272 120.400 0.396 0.000 2.487 326 D HA 0.194 3.390 4.640 -2.407 0.000 0.262 326 D C -0.359 176.079 176.300 0.230 0.000 1.130 326 D CA -0.449 53.768 54.000 0.362 0.000 1.038 326 D CB 0.360 41.284 40.800 0.207 0.000 1.142 326 D HN 0.606 8.976 8.370 -0.000 0.000 0.575 327 Y N 2.111 122.197 120.300 -0.356 0.000 2.802 327 Y HA 0.040 3.142 4.550 -2.412 0.000 0.333 327 Y C -1.702 173.895 175.900 -0.504 0.000 1.244 327 Y CA -0.888 56.663 58.100 -0.915 0.000 1.558 327 Y CB 0.202 38.217 38.460 -0.742 0.000 1.233 327 Y HN -0.000 8.280 8.280 -0.000 0.000 0.547 328 P HA 0.012 4.432 4.420 -0.000 0.000 0.271 328 P C -1.207 175.777 177.300 -0.528 0.000 1.226 328 P CA -0.125 62.407 63.100 -0.947 0.000 0.765 328 P CB 0.941 31.601 31.700 -1.734 0.000 0.835 329 D N 3.808 124.041 120.400 -0.278 0.000 2.428 329 D HA 0.267 3.462 4.640 -2.407 0.000 0.221 329 D C -0.424 175.738 176.300 -0.229 0.000 1.123 329 D CA -0.441 53.456 54.000 -0.171 0.000 0.869 329 D CB -0.234 40.509 40.800 -0.094 0.000 1.032 329 D HN 0.213 8.583 8.370 -0.000 0.000 0.506 330 I N 4.228 124.635 120.570 -0.270 0.000 2.307 330 I HA 0.198 2.924 4.170 -2.407 0.000 0.289 330 I C 0.302 176.261 176.117 -0.264 0.000 1.021 330 I CA -1.055 60.068 61.300 -0.295 0.000 1.224 330 I CB 1.044 38.816 38.000 -0.381 0.000 1.376 330 I HN 0.097 8.307 8.210 -0.000 0.000 0.470 331 K N 6.129 126.387 120.400 -0.237 0.000 2.383 331 K HA 0.154 3.030 4.320 -2.407 0.000 0.286 331 K C 0.361 176.746 176.600 -0.359 0.000 1.051 331 K CA -0.001 56.081 56.287 -0.343 0.000 0.974 331 K CB 0.141 32.485 32.500 -0.260 0.000 0.968 331 K HN 0.635 8.885 8.250 -0.000 0.000 0.475 332 H N -0.699 118.157 119.070 -0.356 0.000 3.049 332 H HA -0.159 2.951 4.556 -2.410 0.000 0.250 332 H C 0.661 175.727 175.328 -0.436 0.000 1.219 332 H CA 1.102 56.799 56.048 -0.586 0.000 1.117 332 H CB -1.393 27.640 29.762 -1.214 0.000 1.251 332 H HN 0.847 9.127 8.280 -0.000 0.000 0.338 333 G N -1.455 107.169 108.800 -0.294 0.000 2.694 333 G HA2 0.668 3.184 3.960 -2.407 0.000 0.246 333 G HA3 0.668 3.184 3.960 -2.407 0.000 0.246 333 G C -0.299 174.230 174.900 -0.618 0.000 1.205 333 G CA 0.205 45.043 45.100 -0.437 0.000 0.891 333 G HN 0.827 9.117 8.290 -0.000 0.000 0.515 334 G N -1.494 106.773 108.800 -0.888 0.000 2.325 334 G HA2 0.503 3.019 3.960 -2.407 0.000 0.297 334 G HA3 0.503 3.019 3.960 -2.407 0.000 0.297 334 G C -1.361 173.229 174.900 -0.517 0.000 1.448 334 G CA -0.866 43.854 45.100 -0.633 0.000 0.838 334 G HN 0.651 8.941 8.290 -0.000 0.000 0.579 335 L N 0.364 121.474 121.223 -0.189 0.000 2.395 335 L HA 0.403 3.299 4.340 -2.407 0.000 0.269 335 L C 0.034 176.932 176.870 0.046 0.000 1.133 335 L CA -0.794 54.007 54.840 -0.066 0.000 0.812 335 L CB 0.696 42.695 42.059 -0.099 0.000 1.125 335 L HN 0.537 8.767 8.230 -0.000 0.000 0.452 336 Y N 1.356 121.712 120.300 0.092 0.000 2.326 336 Y HA 0.088 4.430 4.550 -0.347 0.000 0.333 336 Y C 0.755 176.560 175.900 -0.159 0.000 1.240 336 Y CA -0.174 57.820 58.100 -0.177 0.000 1.365 336 Y CB 0.153 38.265 38.460 -0.579 0.000 1.289 336 Y HN 0.501 8.781 8.280 -0.000 0.000 0.548 337 H N 0.315 119.560 119.070 0.292 0.000 2.770 337 H HA -0.228 2.927 4.556 -2.335 0.000 0.309 337 H C 1.504 176.942 175.328 0.184 0.000 1.206 337 H CA 0.839 57.002 56.048 0.191 0.000 1.147 337 H CB -1.522 28.339 29.762 0.165 0.000 1.422 337 H HN 0.912 9.192 8.280 -0.000 0.000 0.420 338 E N 1.281 121.639 120.200 0.263 0.000 2.086 338 E HA -0.263 2.643 4.350 -2.407 0.000 0.200 338 E C 1.987 178.715 176.600 0.213 0.000 1.012 338 E CA 1.819 58.370 56.400 0.251 0.000 0.812 338 E CB 0.124 29.932 29.700 0.179 0.000 0.743 338 E HN 0.670 9.030 8.360 -0.000 0.000 0.453 339 N N 0.585 119.384 118.700 0.164 0.000 2.166 339 N HA -0.212 3.083 4.740 -2.407 0.000 0.186 339 N C 1.778 177.388 175.510 0.167 0.000 1.019 339 N CA 1.784 54.910 53.050 0.127 0.000 0.856 339 N CB -0.626 37.917 38.487 0.094 0.000 0.993 339 N HN 0.298 8.678 8.380 -0.000 0.000 0.426 340 M N -0.662 119.054 119.600 0.193 0.000 2.388 340 M HA 0.138 3.174 4.480 -2.407 0.000 0.265 340 M C 2.044 178.506 176.300 0.269 0.000 1.088 340 M CA 0.896 56.315 55.300 0.198 0.000 1.134 340 M CB 0.182 32.852 32.600 0.115 0.000 1.384 340 M HN 0.091 8.381 8.290 -0.000 0.000 0.447 341 R N -0.873 119.797 120.500 0.283 0.000 2.146 341 R HA 0.106 3.002 4.340 -2.407 0.000 0.206 341 R C 2.165 178.785 176.300 0.533 0.000 1.049 341 R CA 0.386 56.661 56.100 0.292 0.000 1.029 341 R CB -0.115 30.276 30.300 0.150 0.000 0.949 341 R HN 0.205 8.475 8.270 -0.000 0.000 0.471 342 R N 1.303 122.116 120.500 0.522 0.000 2.119 342 R HA -0.112 2.784 4.340 -2.407 0.000 0.246 342 R C -0.875 175.673 176.300 0.413 0.000 1.146 342 R CA 1.583 57.982 56.100 0.499 0.000 0.962 342 R CB -0.810 29.545 30.300 0.092 0.000 0.863 342 R HN 0.108 8.378 8.270 -0.000 0.000 0.442 343 P HA -0.061 4.359 4.420 -0.000 0.000 0.242 343 P C -0.315 176.848 177.300 -0.229 0.000 1.197 343 P CA 1.035 64.112 63.100 -0.040 0.000 0.765 343 P CB 0.070 31.642 31.700 -0.213 0.000 0.936 344 Y N -2.972 117.391 120.300 0.105 0.000 2.507 344 Y HA 0.274 3.381 4.550 -2.405 0.000 0.254 344 Y C 0.706 176.540 175.900 -0.110 0.000 1.171 344 Y CA -0.605 57.477 58.100 -0.030 0.000 1.238 344 Y CB -0.346 38.051 38.460 -0.105 0.000 1.148 344 Y HN -0.187 8.093 8.280 -0.000 0.000 0.525 345 F N 2.697 122.761 119.950 0.191 0.000 2.371 345 F HA 0.391 3.468 4.527 -2.417 0.000 0.329 345 F C -1.510 174.362 175.800 0.120 0.000 1.107 345 F CA -2.569 55.540 58.000 0.180 0.000 1.137 345 F CB 0.070 39.202 39.000 0.220 0.000 1.214 345 F HN -0.106 8.194 8.300 -0.000 0.000 0.536 346 P HA 0.306 4.726 4.420 -0.000 0.000 0.274 346 P C -1.008 176.406 177.300 0.189 0.000 1.246 346 P CA -0.207 63.091 63.100 0.329 0.000 0.795 346 P CB 1.589 33.412 31.700 0.205 0.000 1.006 347 V N 0.135 120.172 119.914 0.206 0.000 2.960 347 V HA 0.632 3.308 4.120 -2.407 0.000 0.315 347 V C 0.218 176.334 176.094 0.037 0.000 1.087 347 V CA -0.886 61.464 62.300 0.084 0.000 0.982 347 V CB 1.848 33.737 31.823 0.111 0.000 1.039 347 V HN 0.883 9.073 8.190 -0.000 0.000 0.437 348 A N 2.243 125.065 122.820 0.004 0.000 2.279 348 A HA 0.681 3.557 4.320 -2.407 0.000 0.303 348 A C -0.210 177.343 177.584 -0.051 0.000 1.108 348 A CA -0.428 51.596 52.037 -0.022 0.000 0.830 348 A CB 0.808 19.801 19.000 -0.012 0.000 1.106 348 A HN 0.720 8.870 8.150 -0.000 0.000 0.493 349 V N 1.458 121.337 119.914 -0.059 0.000 2.644 349 V HA 0.340 3.016 4.120 -2.407 0.000 0.305 349 V C 1.587 177.665 176.094 -0.026 0.000 1.053 349 V CA 2.195 64.457 62.300 -0.063 0.000 1.186 349 V CB -0.001 31.793 31.823 -0.050 0.000 0.895 349 V HN 1.907 10.097 8.190 -0.000 0.000 0.490 350 G N 3.921 112.721 108.800 0.001 0.000 2.278 350 G HA2 -0.164 2.351 3.960 -2.407 0.000 0.210 350 G HA3 -0.164 2.351 3.960 -2.407 0.000 0.210 350 G C 0.296 175.261 174.900 0.108 0.000 1.000 350 G CA -0.322 44.819 45.100 0.067 0.000 0.635 350 G HN 0.529 8.819 8.290 -0.000 0.000 0.495 351 K N 0.653 121.055 120.400 0.003 0.000 2.319 351 K HA 0.556 3.432 4.320 -2.407 0.000 0.265 351 K C -0.044 176.522 176.600 -0.055 0.000 1.000 351 K CA 0.136 56.344 56.287 -0.132 0.000 0.943 351 K CB 0.623 33.050 32.500 -0.120 0.000 0.950 351 K HN 0.838 9.088 8.250 -0.000 0.000 0.485 352 Y N -1.052 118.996 120.300 -0.420 0.000 2.609 352 Y HA 0.590 3.687 4.550 -2.421 0.000 0.336 352 Y C -1.597 173.879 175.900 -0.706 0.000 1.129 352 Y CA -1.437 56.427 58.100 -0.393 0.000 1.040 352 Y CB 0.990 39.117 38.460 -0.554 0.000 1.310 352 Y HN 0.436 8.716 8.280 -0.000 0.000 0.460 353 Y N 0.375 120.893 120.300 0.364 0.000 2.513 353 Y HA 0.560 3.657 4.550 -2.423 0.000 0.340 353 Y C -0.352 175.802 175.900 0.423 0.000 1.055 353 Y CA -1.251 57.044 58.100 0.325 0.000 1.020 353 Y CB 2.501 41.074 38.460 0.189 0.000 1.301 353 Y HN 0.779 9.059 8.280 -0.000 0.000 0.453 354 S N 2.097 118.154 115.700 0.595 0.000 2.549 354 S HA 0.551 3.577 4.470 -2.407 0.000 0.279 354 S C -0.948 173.908 174.600 0.426 0.000 1.321 354 S CA -0.422 58.008 58.200 0.384 0.000 1.054 354 S CB 0.033 63.420 63.200 0.312 0.000 0.899 354 S HN 0.654 8.964 8.310 -0.000 0.000 0.497 355 Y N 0.026 120.411 120.300 0.142 0.000 2.609 355 Y HA 0.772 3.887 4.550 -2.391 0.000 0.342 355 Y C -0.925 174.927 175.900 -0.080 0.000 1.058 355 Y CA -1.946 56.092 58.100 -0.103 0.000 1.055 355 Y CB 0.828 39.180 38.460 -0.180 0.000 1.292 355 Y HN 0.784 9.064 8.280 -0.000 0.000 0.476 356 Y N -0.763 119.308 120.300 -0.381 0.000 2.598 356 Y HA 0.857 3.959 4.550 -2.413 0.000 0.340 356 Y C -1.088 174.849 175.900 0.061 0.000 1.038 356 Y CA -1.874 56.094 58.100 -0.220 0.000 1.100 356 Y CB 1.166 39.467 38.460 -0.265 0.000 1.281 356 Y HN 0.855 9.135 8.280 -0.000 0.000 0.488 357 c N 2.009 120.757 118.600 0.248 0.000 2.454 357 c HA 0.400 3.525 4.570 -2.407 0.000 0.336 357 c C -0.202 174.085 174.090 0.328 0.000 1.189 357 c CA -0.628 55.821 56.329 0.200 0.000 1.877 357 c CB 1.088 43.772 42.510 0.290 0.000 2.348 357 c HN 0.815 9.045 8.230 -0.000 0.000 0.508 358 D N 0.886 121.392 120.400 0.177 0.000 2.384 358 D HA 0.099 3.295 4.640 -2.407 0.000 0.244 358 D C 0.235 176.687 176.300 0.254 0.000 1.251 358 D CA 0.044 54.163 54.000 0.200 0.000 0.961 358 D CB 0.319 41.173 40.800 0.090 0.000 1.116 358 D HN 0.719 9.089 8.370 -0.000 0.000 0.484 359 E N -0.032 120.235 120.200 0.111 0.000 2.480 359 E HA -0.118 2.788 4.350 -2.407 0.000 0.258 359 E C -0.544 176.034 176.600 -0.036 0.000 0.984 359 E CA 0.194 56.535 56.400 -0.099 0.000 0.930 359 E CB -0.079 29.453 29.700 -0.279 0.000 0.936 359 E HN 0.573 8.933 8.360 -0.000 0.000 0.466 360 H N 0.693 119.802 119.070 0.065 0.000 3.628 360 H HA -0.149 2.966 4.556 -2.403 0.000 0.173 360 H C -0.946 174.215 175.328 -0.279 0.000 0.941 360 H CA 0.864 56.825 56.048 -0.145 0.000 1.224 360 H CB -1.722 27.846 29.762 -0.325 0.000 0.992 360 H HN 0.436 8.716 8.280 -0.000 0.000 0.383 361 F N 0.655 120.662 119.950 0.094 0.000 2.538 361 F HA 0.606 3.687 4.527 -2.409 0.000 0.325 361 F C 0.378 176.249 175.800 0.117 0.000 1.066 361 F CA -0.690 57.355 58.000 0.076 0.000 0.946 361 F CB 1.869 40.905 39.000 0.059 0.000 1.199 361 F HN -0.018 8.282 8.300 -0.000 0.000 0.473 362 E N -0.504 119.861 120.200 0.275 0.000 2.416 362 E HA 0.394 3.300 4.350 -2.407 0.000 0.273 362 E C -1.071 175.633 176.600 0.173 0.000 0.935 362 E CA -1.076 55.447 56.400 0.206 0.000 0.784 362 E CB 2.375 32.157 29.700 0.136 0.000 1.301 362 E HN 0.637 8.997 8.360 -0.000 0.000 0.454 363 T N -2.453 112.162 114.554 0.102 0.000 2.847 363 T HA 0.250 3.156 4.350 -2.407 0.000 0.279 363 T C -2.033 172.704 174.700 0.062 0.000 0.984 363 T CA -1.684 60.475 62.100 0.099 0.000 0.988 363 T CB 0.967 69.816 68.868 -0.032 0.000 1.040 363 T HN 0.088 8.328 8.240 -0.000 0.000 0.528 364 P HA 0.011 4.431 4.420 -0.000 0.000 0.231 364 P C 1.339 178.642 177.300 0.005 0.000 1.158 364 P CA 0.662 63.792 63.100 0.049 0.000 0.763 364 P CB -0.086 31.655 31.700 0.067 0.000 0.805 365 S N -2.047 113.631 115.700 -0.037 0.000 2.548 365 S HA 0.257 3.283 4.470 -2.407 0.000 0.215 365 S C 1.709 176.252 174.600 -0.095 0.000 0.976 365 S CA 0.602 58.749 58.200 -0.089 0.000 0.908 365 S CB -0.912 62.184 63.200 -0.173 0.000 0.781 365 S HN 0.241 8.551 8.310 -0.000 0.000 0.519 366 G N 0.342 109.106 108.800 -0.061 0.000 2.199 366 G HA2 -0.243 2.273 3.960 -2.407 0.000 0.254 366 G HA3 -0.243 2.273 3.960 -2.407 0.000 0.254 366 G C 0.233 175.105 174.900 -0.046 0.000 0.982 366 G CA 0.233 45.311 45.100 -0.038 0.000 0.632 366 G HN 0.663 8.953 8.290 -0.000 0.000 0.529 367 S N -0.982 114.634 115.700 -0.140 0.000 2.693 367 S HA 0.560 3.586 4.470 -2.407 0.000 0.276 367 S C 0.691 175.241 174.600 -0.083 0.000 1.192 367 S CA 0.148 58.235 58.200 -0.189 0.000 0.994 367 S CB 0.824 63.674 63.200 -0.583 0.000 1.012 367 S HN 0.843 9.153 8.310 -0.000 0.000 0.550 368 Y N -0.257 120.053 120.300 0.018 0.000 2.466 368 Y HA 0.409 3.515 4.550 -2.407 0.000 0.272 368 Y C 0.036 176.022 175.900 0.143 0.000 1.169 368 Y CA -0.865 57.303 58.100 0.114 0.000 1.285 368 Y CB 0.057 38.628 38.460 0.186 0.000 1.078 368 Y HN 0.604 8.884 8.280 -0.000 0.000 0.523 369 W N 0.303 121.292 121.300 -0.518 0.000 3.107 369 W HA 0.726 4.104 4.660 -2.136 0.000 0.331 369 W C -1.742 174.452 176.519 -0.542 0.000 1.204 369 W CA -0.934 56.071 57.345 -0.568 0.000 1.184 369 W CB 1.667 30.859 29.460 -0.447 0.000 1.421 369 W HN -0.053 8.127 8.180 -0.000 0.000 0.544 370 D N -0.564 119.441 120.400 -0.657 0.000 3.734 370 D HA 0.330 3.526 4.640 -2.407 0.000 0.350 370 D C -1.673 174.388 176.300 -0.397 0.000 1.511 370 D CA -0.292 53.370 54.000 -0.562 0.000 0.956 370 D CB 0.923 41.532 40.800 -0.318 0.000 1.470 370 D HN 0.538 8.908 8.370 -0.000 0.000 0.598 371 H N -0.413 118.800 119.070 0.238 0.000 2.679 371 H HA 0.630 3.753 4.556 -2.388 0.000 0.360 371 H C -0.705 174.836 175.328 0.356 0.000 1.105 371 H CA -0.673 55.576 56.048 0.335 0.000 1.196 371 H CB 2.266 32.085 29.762 0.095 0.000 1.636 371 H HN 0.225 8.505 8.280 -0.000 0.000 0.531 372 I N 3.164 123.960 120.570 0.377 0.000 2.441 372 I HA 0.346 3.072 4.170 -2.407 0.000 0.295 372 I C -0.878 175.444 176.117 0.342 0.000 0.994 372 I CA -0.564 60.887 61.300 0.252 0.000 1.144 372 I CB 0.715 38.652 38.000 -0.104 0.000 1.314 372 I HN 0.647 8.857 8.210 -0.000 0.000 0.445 373 H N 5.955 125.337 119.070 0.520 0.000 2.495 373 H HA 0.213 3.329 4.556 -2.400 0.000 0.348 373 H C -0.868 174.586 175.328 0.211 0.000 1.113 373 H CA -0.567 55.729 56.048 0.412 0.000 1.195 373 H CB 2.164 32.048 29.762 0.205 0.000 1.521 373 H HN 0.650 8.930 8.280 -0.000 0.000 0.509 374 c N 4.594 123.171 118.600 -0.038 0.000 2.464 374 c HA 0.355 3.480 4.570 -2.407 0.000 0.370 374 c C 0.932 174.896 174.090 -0.209 0.000 1.267 374 c CA -0.062 55.929 56.329 -0.564 0.000 1.781 374 c CB -1.541 40.563 42.510 -0.676 0.000 2.431 374 c HN 0.896 9.126 8.230 -0.000 0.000 0.556 375 T N 2.897 117.327 114.554 -0.205 0.000 2.910 375 T HA 0.357 3.263 4.350 -2.407 0.000 0.287 375 T C 0.768 175.398 174.700 -0.116 0.000 1.050 375 T CA -0.538 61.501 62.100 -0.101 0.000 1.011 375 T CB 1.266 70.109 68.868 -0.041 0.000 1.195 375 T HN 0.704 8.944 8.240 -0.000 0.000 0.540 376 Q N -0.061 119.697 119.800 -0.070 0.000 2.135 376 Q HA -0.099 2.797 4.340 -2.407 0.000 0.204 376 Q C 0.635 176.602 176.000 -0.055 0.000 0.981 376 Q CA 1.439 57.207 55.803 -0.058 0.000 0.856 376 Q CB -0.060 28.656 28.738 -0.036 0.000 0.902 376 Q HN 0.626 8.896 8.270 -0.000 0.000 0.425 377 D N -0.264 120.109 120.400 -0.045 0.000 2.434 377 D HA 0.195 3.391 4.640 -2.407 0.000 0.232 377 D C 0.579 176.863 176.300 -0.027 0.000 1.166 377 D CA 0.630 54.614 54.000 -0.026 0.000 0.830 377 D CB 0.493 41.288 40.800 -0.010 0.000 0.960 377 D HN 0.296 8.666 8.370 -0.000 0.000 0.497 378 G N 0.512 109.266 108.800 -0.078 0.000 2.582 378 G HA2 -0.232 2.284 3.960 -2.407 0.000 0.222 378 G HA3 -0.232 2.284 3.960 -2.407 0.000 0.222 378 G C -1.048 173.782 174.900 -0.117 0.000 1.311 378 G CA -0.963 44.075 45.100 -0.104 0.000 0.915 378 G HN 0.216 8.506 8.290 -0.000 0.000 0.528 379 W N 0.942 122.263 121.300 0.033 0.000 2.253 379 W HA 0.534 3.756 4.660 -2.398 0.000 0.322 379 W C 0.884 177.419 176.519 0.027 0.000 1.342 379 W CA 0.781 58.146 57.345 0.034 0.000 1.218 379 W CB 1.421 30.874 29.460 -0.012 0.000 1.205 379 W HN 0.736 8.916 8.180 -0.000 0.000 0.551 380 S N 5.502 121.401 115.700 0.331 0.000 2.521 380 S HA 0.545 3.571 4.470 -2.407 0.000 0.295 380 S C -2.419 172.333 174.600 0.254 0.000 1.098 380 S CA -1.976 56.355 58.200 0.219 0.000 0.999 380 S CB 1.245 64.532 63.200 0.145 0.000 1.034 380 S HN 0.176 8.486 8.310 -0.000 0.000 0.483 381 P HA 0.207 4.627 4.420 -0.000 0.000 0.272 381 P C 0.454 177.801 177.300 0.079 0.000 1.223 381 P CA -0.193 62.971 63.100 0.107 0.000 0.784 381 P CB 0.724 32.483 31.700 0.100 0.000 0.923 382 A N 2.829 125.693 122.820 0.073 0.000 1.969 382 A HA -0.005 2.870 4.320 -2.407 0.000 0.218 382 A C 1.032 178.639 177.584 0.039 0.000 1.169 382 A CA 1.320 53.396 52.037 0.064 0.000 0.635 382 A CB -0.501 18.533 19.000 0.057 0.000 0.810 382 A HN 0.419 8.569 8.150 -0.000 0.000 0.445 383 V N 1.626 121.565 119.914 0.040 0.000 2.276 383 V HA 0.199 2.875 4.120 -2.407 0.000 0.268 383 V C -1.746 174.377 176.094 0.048 0.000 1.032 383 V CA -0.792 61.533 62.300 0.042 0.000 0.810 383 V CB 1.309 33.168 31.823 0.061 0.000 1.060 383 V HN 0.336 8.526 8.190 -0.000 0.000 0.446 384 P HA 0.026 4.446 4.420 -0.000 0.000 0.225 384 P C 0.278 177.690 177.300 0.187 0.000 1.156 384 P CA 0.475 63.569 63.100 -0.010 0.000 0.787 384 P CB 0.440 31.899 31.700 -0.402 0.000 0.802 385 c N 0.567 119.257 118.600 0.151 0.000 2.397 385 c HA 0.568 3.693 4.570 -2.407 0.000 0.325 385 c C -0.331 173.928 174.090 0.282 0.000 1.201 385 c CA -0.656 55.811 56.329 0.229 0.000 1.377 385 c CB 0.351 42.953 42.510 0.153 0.000 2.038 385 c HN 0.028 8.258 8.230 -0.000 0.000 0.457 386 L N 2.701 124.101 121.223 0.295 0.000 2.346 386 L HA 0.654 3.550 4.340 -2.407 0.000 0.274 386 L C 0.245 177.174 176.870 0.100 0.000 1.007 386 L CA -0.556 54.419 54.840 0.224 0.000 0.818 386 L CB 0.787 42.907 42.059 0.103 0.000 1.284 386 L HN 0.544 8.774 8.230 -0.000 0.000 0.424 387 R N 2.277 122.665 120.500 -0.186 0.000 2.590 387 R HA 0.299 3.195 4.340 -2.407 0.000 0.274 387 R C -0.977 175.102 176.300 -0.368 0.000 1.061 387 R CA 0.219 55.892 56.100 -0.712 0.000 1.081 387 R CB 0.446 30.323 30.300 -0.705 0.000 0.984 387 R HN 0.314 8.584 8.270 -0.000 0.000 0.448 388 K N 4.063 124.243 120.400 -0.366 0.000 2.413 388 K HA 0.335 3.210 4.320 -2.407 0.000 0.257 388 K C -1.225 175.264 176.600 -0.186 0.000 0.946 388 K CA -0.535 55.661 56.287 -0.152 0.000 0.823 388 K CB 1.650 34.167 32.500 0.028 0.000 1.109 388 K HN 0.595 8.845 8.250 -0.000 0.000 0.427 389 c N 3.468 121.940 118.600 -0.213 0.000 2.319 389 c HA 0.439 3.565 4.570 -2.407 0.000 0.335 389 c C -0.264 174.001 174.090 0.291 0.000 1.274 389 c CA -0.925 55.196 56.329 -0.346 0.000 1.806 389 c CB -0.564 41.157 42.510 -1.315 0.000 2.329 389 c HN 0.536 8.766 8.230 -0.000 0.000 0.524 390 Y N 1.804 122.174 120.300 0.116 0.000 2.336 390 Y HA 0.339 3.443 4.550 -2.410 0.000 0.335 390 Y C 0.135 176.423 175.900 0.647 0.000 1.046 390 Y CA -1.299 56.985 58.100 0.307 0.000 1.198 390 Y CB 0.071 38.640 38.460 0.181 0.000 1.182 390 Y HN 0.633 8.913 8.280 -0.000 0.000 0.502 391 F N 7.297 127.665 119.950 0.697 0.000 2.445 391 F HA 0.358 3.440 4.527 -2.408 0.000 0.359 391 F C -2.037 173.977 175.800 0.358 0.000 1.101 391 F CA -2.221 56.100 58.000 0.535 0.000 1.177 391 F CB 0.639 39.937 39.000 0.497 0.000 1.110 391 F HN 0.311 8.611 8.300 -0.000 0.000 0.522 392 P HA 0.041 4.461 4.420 -0.000 0.000 0.279 392 P C -1.224 176.154 177.300 0.131 0.000 1.252 392 P CA -0.248 62.894 63.100 0.070 0.000 0.811 392 P CB 0.589 32.223 31.700 -0.111 0.000 1.035 393 Y N 1.655 121.989 120.300 0.057 0.000 2.712 393 Y HA 0.094 3.199 4.550 -2.408 0.000 0.333 393 Y C -0.152 175.637 175.900 -0.185 0.000 1.225 393 Y CA 0.438 58.370 58.100 -0.279 0.000 1.499 393 Y CB -0.025 38.142 38.460 -0.487 0.000 1.288 393 Y HN 0.143 8.423 8.280 -0.000 0.000 0.575 394 L N 7.502 128.191 121.223 -0.891 0.000 2.277 394 L HA 0.199 3.095 4.340 -2.407 0.000 0.284 394 L C 1.259 177.617 176.870 -0.853 0.000 1.028 394 L CA -0.260 54.181 54.840 -0.665 0.000 0.835 394 L CB 1.293 43.078 42.059 -0.457 0.000 1.215 394 L HN 0.813 9.043 8.230 -0.000 0.000 0.425 395 E N 3.141 123.079 120.200 -0.438 0.000 2.033 395 E HA -0.228 2.678 4.350 -2.407 0.000 0.199 395 E C 0.317 176.714 176.600 -0.337 0.000 1.011 395 E CA 1.756 58.026 56.400 -0.218 0.000 0.815 395 E CB 0.202 29.837 29.700 -0.108 0.000 0.755 395 E HN 0.667 9.027 8.360 -0.000 0.000 0.451 396 N N -0.321 118.092 118.700 -0.478 0.000 2.699 396 N HA 0.304 3.600 4.740 -2.407 0.000 0.317 396 N C -0.817 174.148 175.510 -0.909 0.000 1.661 396 N CA -0.191 52.466 53.050 -0.656 0.000 0.979 396 N CB 1.660 39.473 38.487 -1.124 0.000 1.329 396 N HN 0.167 8.547 8.380 -0.000 0.000 0.497 397 G N -0.396 107.720 108.800 -1.139 0.000 2.687 397 G HA2 0.330 2.846 3.960 -2.407 0.000 0.291 397 G HA3 0.330 2.846 3.960 -2.407 0.000 0.291 397 G C -1.718 172.532 174.900 -1.083 0.000 1.420 397 G CA -0.508 43.889 45.100 -1.170 0.000 0.796 397 G HN 0.061 8.351 8.290 -0.000 0.000 0.485 398 Y N 0.864 120.915 120.300 -0.415 0.000 2.359 398 Y HA 0.308 3.413 4.550 -2.407 0.000 0.334 398 Y C 1.119 176.933 175.900 -0.142 0.000 1.058 398 Y CA -0.671 57.327 58.100 -0.171 0.000 1.244 398 Y CB 1.163 39.591 38.460 -0.052 0.000 1.187 398 Y HN 0.297 8.577 8.280 -0.000 0.000 0.510 399 N N 3.468 122.205 118.700 0.062 0.000 2.546 399 N HA 0.028 3.324 4.740 -2.407 0.000 0.286 399 N C 0.462 176.044 175.510 0.120 0.000 1.259 399 N CA 0.055 53.133 53.050 0.047 0.000 0.939 399 N CB 0.608 39.083 38.487 -0.020 0.000 1.243 399 N HN 0.780 9.160 8.380 -0.000 0.000 0.511 400 Q N 0.048 119.891 119.800 0.071 0.000 2.224 400 Q HA 0.084 2.980 4.340 -2.407 0.000 0.203 400 Q C 0.833 176.853 176.000 0.034 0.000 0.970 400 Q CA 1.031 56.860 55.803 0.042 0.000 0.865 400 Q CB 0.175 28.909 28.738 -0.006 0.000 0.922 400 Q HN 0.217 8.487 8.270 -0.000 0.000 0.445 401 N N -0.546 118.150 118.700 -0.007 0.000 2.203 401 N HA -0.040 3.256 4.740 -2.407 0.000 0.207 401 N C -0.674 174.970 175.510 0.225 0.000 1.130 401 N CA 0.021 53.053 53.050 -0.029 0.000 0.861 401 N CB 0.198 38.392 38.487 -0.489 0.000 1.005 401 N HN 0.384 8.764 8.380 -0.000 0.000 0.507 402 H N 0.215 119.397 119.070 0.187 0.000 3.107 402 H HA 0.109 3.221 4.556 -2.406 0.000 0.301 402 H C 1.123 176.568 175.328 0.195 0.000 0.981 402 H CA 1.218 57.429 56.048 0.272 0.000 1.443 402 H CB 0.317 30.233 29.762 0.258 0.000 1.479 402 H HN 0.446 8.726 8.280 -0.000 0.000 0.564 403 G N 4.456 113.252 108.800 -0.006 0.000 2.176 403 G HA2 -0.290 2.225 3.960 -2.407 0.000 0.253 403 G HA3 -0.290 2.225 3.960 -2.407 0.000 0.253 403 G C 0.462 175.285 174.900 -0.128 0.000 0.979 403 G CA 0.158 45.147 45.100 -0.185 0.000 0.641 403 G HN 0.663 8.953 8.290 -0.000 0.000 0.530 404 R N 0.555 121.040 120.500 -0.025 0.000 2.594 404 R HA 0.490 3.386 4.340 -2.407 0.000 0.272 404 R C 0.350 176.456 176.300 -0.323 0.000 1.074 404 R CA 0.113 56.070 56.100 -0.237 0.000 1.105 404 R CB 0.487 30.587 30.300 -0.333 0.000 1.008 404 R HN 0.196 8.466 8.270 -0.000 0.000 0.472 405 K N 2.738 122.834 120.400 -0.506 0.000 2.213 405 K HA 0.300 3.176 4.320 -2.407 0.000 0.270 405 K C -1.112 175.169 176.600 -0.533 0.000 1.002 405 K CA -0.224 55.847 56.287 -0.359 0.000 0.868 405 K CB 0.928 33.272 32.500 -0.261 0.000 1.093 405 K HN 0.255 8.505 8.250 -0.000 0.000 0.454 406 F N 1.122 121.141 119.950 0.114 0.000 2.551 406 F HA 0.321 3.404 4.527 -2.406 0.000 0.316 406 F C 0.161 175.935 175.800 -0.042 0.000 1.089 406 F CA -1.065 56.977 58.000 0.070 0.000 0.915 406 F CB 1.396 40.513 39.000 0.193 0.000 1.186 406 F HN 0.109 8.409 8.300 -0.000 0.000 0.456 407 V N 2.607 122.619 119.914 0.163 0.000 2.904 407 V HA 0.250 2.926 4.120 -2.407 0.000 0.305 407 V C 0.047 176.135 176.094 -0.011 0.000 1.067 407 V CA -0.524 61.800 62.300 0.039 0.000 1.044 407 V CB 1.570 33.421 31.823 0.046 0.000 1.050 407 V HN 0.843 9.033 8.190 -0.000 0.000 0.475 408 Q N 2.955 122.714 119.800 -0.068 0.000 2.368 408 Q HA 0.208 3.103 4.340 -2.407 0.000 0.331 408 Q C 1.083 177.070 176.000 -0.022 0.000 1.086 408 Q CA 1.398 57.154 55.803 -0.079 0.000 1.031 408 Q CB 0.152 28.852 28.738 -0.062 0.000 1.125 408 Q HN 1.375 9.645 8.270 -0.000 0.000 0.389 409 G N 2.708 111.497 108.800 -0.020 0.000 2.213 409 G HA2 -0.262 2.254 3.960 -2.407 0.000 0.236 409 G HA3 -0.262 2.254 3.960 -2.407 0.000 0.236 409 G C -0.178 174.740 174.900 0.030 0.000 0.991 409 G CA 0.182 45.289 45.100 0.012 0.000 0.629 409 G HN 0.590 8.880 8.290 -0.000 0.000 0.517 410 K N 1.673 122.095 120.400 0.037 0.000 2.298 410 K HA 0.685 3.561 4.320 -2.407 0.000 0.280 410 K C -0.061 176.587 176.600 0.080 0.000 1.032 410 K CA 0.066 56.388 56.287 0.059 0.000 0.958 410 K CB 0.884 33.448 32.500 0.108 0.000 0.978 410 K HN 0.101 8.351 8.250 -0.000 0.000 0.472 411 S N 3.856 119.577 115.700 0.034 0.000 2.513 411 S HA 0.658 3.684 4.470 -2.407 0.000 0.299 411 S C -0.672 173.894 174.600 -0.058 0.000 1.087 411 S CA -0.759 57.462 58.200 0.035 0.000 1.012 411 S CB 0.600 63.816 63.200 0.026 0.000 1.044 411 S HN 0.542 8.852 8.310 -0.000 0.000 0.485 412 I N 1.946 122.477 120.570 -0.065 0.000 2.647 412 I HA 0.307 3.033 4.170 -2.407 0.000 0.295 412 I C -1.353 174.700 176.117 -0.107 0.000 1.078 412 I CA -1.044 60.157 61.300 -0.165 0.000 1.048 412 I CB 2.355 40.161 38.000 -0.325 0.000 1.239 412 I HN 0.541 8.751 8.210 -0.000 0.000 0.421 413 D N 5.563 125.893 120.400 -0.117 0.000 2.441 413 D HA 0.254 3.450 4.640 -2.407 0.000 0.221 413 D C -0.307 175.947 176.300 -0.075 0.000 1.156 413 D CA -0.324 53.632 54.000 -0.075 0.000 0.896 413 D CB 0.894 41.655 40.800 -0.066 0.000 1.028 413 D HN -0.017 8.353 8.370 -0.000 0.000 0.509 414 V N 1.656 121.545 119.914 -0.041 0.000 2.479 414 V HA 0.359 3.035 4.120 -2.407 0.000 0.281 414 V C 0.696 176.794 176.094 0.006 0.000 1.031 414 V CA -0.602 61.694 62.300 -0.006 0.000 1.038 414 V CB 0.571 32.400 31.823 0.011 0.000 0.981 414 V HN 0.723 8.913 8.190 -0.000 0.000 0.478 415 A N 5.401 128.238 122.820 0.027 0.000 2.366 415 A HA 0.481 3.357 4.320 -2.407 0.000 0.322 415 A C -0.074 177.582 177.584 0.120 0.000 1.397 415 A CA -0.283 51.819 52.037 0.109 0.000 0.984 415 A CB 0.053 19.140 19.000 0.144 0.000 1.149 415 A HN 0.830 8.980 8.150 -0.000 0.000 0.540 416 c N 1.903 120.546 118.600 0.072 0.000 2.370 416 c HA 0.417 3.543 4.570 -2.407 0.000 0.354 416 c C 0.963 175.045 174.090 -0.014 0.000 1.218 416 c CA -0.336 55.969 56.329 -0.041 0.000 2.154 416 c CB -0.132 42.388 42.510 0.017 0.000 2.391 416 c HN 0.945 9.175 8.230 -0.000 0.000 0.540 417 H N 1.884 120.821 119.070 -0.221 0.000 2.836 417 H HA 0.103 3.215 4.556 -2.407 0.000 0.368 417 H C -1.992 173.392 175.328 0.095 0.000 1.164 417 H CA -0.777 55.139 56.048 -0.221 0.000 1.425 417 H CB 0.177 29.787 29.762 -0.255 0.000 1.414 417 H HN 0.416 8.696 8.280 -0.000 0.000 0.614 418 P HA -0.038 4.382 4.420 -0.000 0.000 0.264 418 P C 0.619 177.992 177.300 0.121 0.000 1.193 418 P CA 1.246 64.436 63.100 0.151 0.000 0.763 418 P CB 0.539 32.297 31.700 0.097 0.000 0.810 419 G N 1.188 109.982 108.800 -0.010 0.000 2.176 419 G HA2 -0.209 2.306 3.960 -2.407 0.000 0.232 419 G HA3 -0.209 2.306 3.960 -2.407 0.000 0.232 419 G C -0.462 174.146 174.900 -0.486 0.000 0.986 419 G CA -0.419 44.528 45.100 -0.255 0.000 0.643 419 G HN 0.456 8.746 8.290 -0.000 0.000 0.522 420 Y N 0.009 120.309 120.300 -0.000 0.000 2.545 420 Y HA 0.783 3.889 4.550 -2.407 0.000 0.348 420 Y C 0.373 176.259 175.900 -0.024 0.000 1.002 420 Y CA -0.211 57.879 58.100 -0.018 0.000 1.039 420 Y CB 2.320 40.760 38.460 -0.033 0.000 1.271 420 Y HN 0.769 9.049 8.280 -0.000 0.000 0.467 421 A N 1.088 123.986 122.820 0.131 0.000 2.581 421 A HA 0.659 3.535 4.320 -2.407 0.000 0.290 421 A C -1.672 175.930 177.584 0.030 0.000 1.119 421 A CA -0.945 51.127 52.037 0.058 0.000 0.670 421 A CB 0.871 19.889 19.000 0.031 0.000 1.280 421 A HN 0.719 8.869 8.150 -0.000 0.000 0.425 422 L N 1.146 122.371 121.223 0.003 0.000 2.499 422 L HA 0.187 3.083 4.340 -2.407 0.000 0.281 422 L C -1.908 174.959 176.870 -0.005 0.000 1.234 422 L CA -1.020 53.811 54.840 -0.015 0.000 0.839 422 L CB 0.134 42.180 42.059 -0.022 0.000 1.104 422 L HN 0.442 8.672 8.230 -0.000 0.000 0.500 423 P HA 0.054 4.474 4.420 -0.000 0.000 0.272 423 P C -0.550 176.747 177.300 -0.003 0.000 1.223 423 P CA -0.288 62.810 63.100 -0.004 0.000 0.784 423 P CB 0.416 32.112 31.700 -0.007 0.000 0.923 424 K N 1.418 121.817 120.400 -0.002 0.000 3.020 424 K HA -0.248 2.628 4.320 -2.407 0.000 0.266 424 K C 0.413 177.012 176.600 -0.001 0.000 1.067 424 K CA 1.098 57.384 56.287 -0.001 0.000 0.780 424 K CB -2.465 30.035 32.500 0.000 0.000 1.220 424 K HN 0.834 9.084 8.250 -0.000 0.000 0.483 425 A N -0.955 121.864 122.820 -0.001 0.000 3.095 425 A HA -0.217 2.658 4.320 -2.407 0.000 0.248 425 A C 0.346 177.930 177.584 -0.000 0.000 1.369 425 A CA 1.363 53.399 52.037 -0.001 0.000 0.843 425 A CB -0.900 18.099 19.000 -0.001 0.000 1.064 425 A HN 0.405 8.555 8.150 -0.000 0.000 0.636 426 Q N -1.028 118.771 119.800 -0.002 0.000 2.317 426 Q HA 0.515 3.410 4.340 -2.407 0.000 0.229 426 Q C 1.179 177.176 176.000 -0.004 0.000 0.984 426 Q CA 0.666 56.467 55.803 -0.002 0.000 0.911 426 Q CB 1.286 30.021 28.738 -0.005 0.000 1.217 426 Q HN 0.866 9.136 8.270 -0.000 0.000 0.501 427 T N -1.818 112.733 114.554 -0.004 0.000 3.010 427 T HA 0.065 2.971 4.350 -2.407 0.000 0.252 427 T C 0.248 174.941 174.700 -0.012 0.000 0.963 427 T CA 0.833 62.930 62.100 -0.005 0.000 0.952 427 T CB 0.498 69.364 68.868 -0.002 0.000 1.182 427 T HN 0.699 8.939 8.240 -0.000 0.000 0.495 428 T N 0.833 115.382 114.554 -0.009 0.000 2.906 428 T HA 0.720 3.626 4.350 -2.407 0.000 0.295 428 T C -0.876 173.824 174.700 0.000 0.000 1.075 428 T CA -0.237 61.856 62.100 -0.012 0.000 1.005 428 T CB 1.709 70.573 68.868 -0.007 0.000 1.136 428 T HN 0.546 8.786 8.240 -0.000 0.000 0.498 429 V N -0.173 119.740 119.914 -0.000 0.000 2.769 429 V HA 0.922 3.598 4.120 -2.407 0.000 0.312 429 V C -0.519 175.693 176.094 0.197 0.000 1.061 429 V CA -0.625 61.706 62.300 0.052 0.000 0.931 429 V CB 1.580 33.341 31.823 -0.104 0.000 1.010 429 V HN 1.115 9.305 8.190 -0.000 0.000 0.433 430 T N 2.832 117.571 114.554 0.308 0.000 2.863 430 T HA 0.343 3.249 4.350 -2.407 0.000 0.285 430 T C -0.444 174.454 174.700 0.329 0.000 1.009 430 T CA -0.299 61.982 62.100 0.301 0.000 0.989 430 T CB 1.397 70.345 68.868 0.134 0.000 1.004 430 T HN 1.097 9.337 8.240 -0.000 0.000 0.455 431 c N 6.804 125.451 118.600 0.079 0.000 2.540 431 c HA 0.470 3.596 4.570 -2.407 0.000 0.377 431 c C 0.285 174.269 174.090 -0.176 0.000 1.274 431 c CA -0.597 55.516 56.329 -0.361 0.000 1.718 431 c CB -1.991 40.173 42.510 -0.576 0.000 2.391 431 c HN 0.655 8.885 8.230 -0.000 0.000 0.565 432 M N 3.909 123.412 119.600 -0.161 0.000 2.613 432 M HA 0.282 3.318 4.480 -2.407 0.000 0.301 432 M C 1.313 177.528 176.300 -0.143 0.000 1.205 432 M CA -0.317 54.927 55.300 -0.093 0.000 0.950 432 M CB 0.276 32.857 32.600 -0.031 0.000 1.585 432 M HN 0.790 9.080 8.290 -0.000 0.000 0.490 433 E N 0.923 121.081 120.200 -0.069 0.000 2.171 433 E HA -0.225 2.680 4.350 -2.407 0.000 0.197 433 E C 0.640 177.197 176.600 -0.070 0.000 0.997 433 E CA 1.626 57.995 56.400 -0.052 0.000 0.810 433 E CB 0.238 29.972 29.700 0.056 0.000 0.738 433 E HN 0.542 8.902 8.360 -0.000 0.000 0.467 434 N N -0.363 118.307 118.700 -0.049 0.000 2.236 434 N HA 0.176 3.472 4.740 -2.407 0.000 0.196 434 N C 0.152 175.582 175.510 -0.133 0.000 1.114 434 N CA 0.850 53.881 53.050 -0.032 0.000 0.859 434 N CB 1.436 39.939 38.487 0.027 0.000 0.982 434 N HN 0.289 8.669 8.380 -0.000 0.000 0.493 435 G N 0.063 108.730 108.800 -0.222 0.000 2.331 435 G HA2 -0.147 2.369 3.960 -2.407 0.000 0.479 435 G HA3 -0.147 2.369 3.960 -2.407 0.000 0.479 435 G C -1.577 173.203 174.900 -0.201 0.000 1.262 435 G CA -1.096 43.818 45.100 -0.311 0.000 1.029 435 G HN 0.163 8.453 8.290 -0.000 0.000 0.487 436 W N 0.707 121.958 121.300 -0.081 0.000 2.264 436 W HA 0.470 3.688 4.660 -2.404 0.000 0.331 436 W C 0.917 177.408 176.519 -0.046 0.000 1.364 436 W CA 0.832 58.145 57.345 -0.053 0.000 1.253 436 W CB 1.039 30.456 29.460 -0.071 0.000 1.215 436 W HN 0.579 8.759 8.180 -0.000 0.000 0.561 437 S N 5.610 121.475 115.700 0.274 0.000 2.756 437 S HA 0.439 3.465 4.470 -2.407 0.000 0.303 437 S C -2.062 172.610 174.600 0.120 0.000 1.135 437 S CA -1.640 56.647 58.200 0.144 0.000 1.066 437 S CB 0.801 64.054 63.200 0.088 0.000 1.008 437 S HN 0.190 8.500 8.310 -0.000 0.000 0.482 438 P HA 0.306 4.726 4.420 -0.000 0.000 0.302 438 P C -0.537 176.786 177.300 0.039 0.000 1.307 438 P CA -0.403 62.727 63.100 0.050 0.000 0.754 438 P CB 0.176 31.885 31.700 0.015 0.000 1.298 439 T N 2.215 116.774 114.554 0.007 0.000 2.834 439 T HA 0.209 3.114 4.350 -2.407 0.000 0.298 439 T C -2.111 172.494 174.700 -0.159 0.000 0.966 439 T CA -0.465 61.611 62.100 -0.040 0.000 1.141 439 T CB -0.766 68.086 68.868 -0.027 0.000 0.905 439 T HN 0.289 8.529 8.240 -0.000 0.000 0.535 440 P HA 0.203 4.623 4.420 -0.000 0.000 0.273 440 P C -0.266 176.824 177.300 -0.350 0.000 1.319 440 P CA -0.142 62.683 63.100 -0.459 0.000 0.885 440 P CB 0.098 31.199 31.700 -0.999 0.000 1.015 441 R N 1.894 122.264 120.500 -0.215 0.000 2.739 441 R HA 0.731 3.626 4.340 -2.407 0.000 0.271 441 R C -1.877 174.348 176.300 -0.125 0.000 1.010 441 R CA -0.856 55.140 56.100 -0.173 0.000 0.897 441 R CB 0.769 30.992 30.300 -0.127 0.000 1.236 441 R HN 0.275 8.545 8.270 -0.000 0.000 0.466 442 c N 3.748 122.268 118.600 -0.133 0.000 2.316 442 c HA 0.672 3.798 4.570 -2.407 0.000 0.324 442 c C -0.161 173.902 174.090 -0.045 0.000 1.226 442 c CA -0.079 56.185 56.329 -0.109 0.000 1.450 442 c CB -1.743 40.636 42.510 -0.219 0.000 2.123 442 c HN 0.917 9.147 8.230 -0.000 0.000 0.454 443 I N 0.000 120.614 120.570 0.073 0.000 2.984 443 I HA 0.000 2.726 4.170 -2.407 0.000 0.288 443 I CA 0.000 61.377 61.300 0.128 0.000 1.566 443 I CB 0.000 38.153 38.000 0.255 0.000 1.214 443 I HN 0.000 8.210 8.210 -0.000 0.000 0.494