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_B 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 0.000 174.701 174.700 0.002 0.000 1.109 321 T CA 0.000 62.101 62.100 0.001 0.000 1.349 321 T CB 0.000 68.870 68.868 0.003 0.000 0.612 322 L N 2.712 123.934 121.223 -0.002 0.000 2.307 322 L HA 0.593 4.933 4.340 0.000 0.000 0.284 322 L C 0.350 177.218 176.870 -0.004 0.000 1.023 322 L CA -0.243 54.596 54.840 -0.003 0.000 0.810 322 L CB 1.115 43.169 42.059 -0.009 0.000 1.231 322 L HN 0.538 nan 8.230 nan 0.000 0.423 323 K N 4.533 124.937 120.400 0.006 0.000 2.679 323 K HA 0.299 4.619 4.320 0.000 0.000 0.188 323 K C -1.861 174.750 176.600 0.017 0.000 1.055 323 K CA -1.237 55.058 56.287 0.014 0.000 1.006 323 K CB 1.422 33.945 32.500 0.038 0.000 1.317 323 K HN 0.338 nan 8.250 nan 0.000 0.584 324 P HA -0.055 nan 4.420 nan 0.000 0.222 324 P C 0.017 177.300 177.300 -0.029 0.000 1.153 324 P CA 0.294 63.377 63.100 -0.028 0.000 0.798 324 P CB 0.124 31.786 31.700 -0.063 0.000 0.796 325 c N 1.998 120.560 118.600 -0.063 0.000 2.394 325 c HA 0.384 4.954 4.570 0.000 0.000 0.362 325 c C 0.597 174.856 174.090 0.283 0.000 1.268 325 c CA -0.439 55.853 56.329 -0.063 0.000 1.828 325 c CB -0.590 41.584 42.510 -0.559 0.000 2.442 325 c HN 0.195 nan 8.230 nan 0.000 0.549 326 D N -0.258 120.334 120.400 0.320 0.000 2.466 326 D HA 0.188 4.828 4.640 0.000 0.000 0.262 326 D C -0.257 176.158 176.300 0.190 0.000 1.177 326 D CA -0.407 53.778 54.000 0.308 0.000 1.035 326 D CB 0.275 41.182 40.800 0.178 0.000 1.105 326 D HN 0.597 nan 8.370 nan 0.000 0.551 327 Y N 2.065 122.143 120.300 -0.369 0.000 2.804 327 Y HA 0.070 4.621 4.550 0.000 0.000 0.338 327 Y C -1.754 173.844 175.900 -0.504 0.000 1.252 327 Y CA -1.122 56.428 58.100 -0.917 0.000 1.576 327 Y CB 0.108 38.146 38.460 -0.703 0.000 1.223 327 Y HN 0.059 nan 8.280 nan 0.000 0.536 328 P HA 0.004 nan 4.420 nan 0.000 0.271 328 P C -1.164 175.754 177.300 -0.636 0.000 1.226 328 P CA -0.074 62.434 63.100 -0.986 0.000 0.765 328 P CB 0.893 31.526 31.700 -1.778 0.000 0.835 329 D N 3.666 123.861 120.400 -0.342 0.000 2.428 329 D HA 0.260 4.900 4.640 0.000 0.000 0.221 329 D C -0.329 175.804 176.300 -0.279 0.000 1.123 329 D CA -0.425 53.440 54.000 -0.225 0.000 0.869 329 D CB -0.302 40.425 40.800 -0.122 0.000 1.032 329 D HN 0.220 nan 8.370 nan 0.000 0.506 330 I N 4.374 124.744 120.570 -0.333 0.000 2.297 330 I HA 0.173 4.343 4.170 0.000 0.000 0.291 330 I C 0.365 176.298 176.117 -0.308 0.000 1.033 330 I CA -0.968 60.122 61.300 -0.350 0.000 1.253 330 I CB 0.909 38.643 38.000 -0.444 0.000 1.396 330 I HN 0.108 nan 8.210 nan 0.000 0.476 331 K N 6.188 126.412 120.400 -0.293 0.000 2.383 331 K HA 0.137 4.457 4.320 0.000 0.000 0.286 331 K C 0.336 176.655 176.600 -0.469 0.000 1.051 331 K CA -0.007 56.020 56.287 -0.433 0.000 0.974 331 K CB 0.166 32.416 32.500 -0.416 0.000 0.968 331 K HN 0.621 nan 8.250 nan 0.000 0.475 332 H N -0.746 118.108 119.070 -0.360 0.000 3.049 332 H HA -0.159 4.398 4.556 0.000 0.000 0.250 332 H C 0.663 175.720 175.328 -0.451 0.000 1.219 332 H CA 1.101 56.786 56.048 -0.605 0.000 1.117 332 H CB -1.484 27.500 29.762 -1.297 0.000 1.251 332 H HN 0.864 nan 8.280 nan 0.000 0.338 333 G N -1.591 107.036 108.800 -0.288 0.000 2.604 333 G HA2 0.663 4.623 3.960 0.000 0.000 0.242 333 G HA3 0.663 4.623 3.960 0.000 0.000 0.242 333 G C -0.316 174.224 174.900 -0.600 0.000 1.208 333 G CA 0.219 45.073 45.100 -0.410 0.000 0.912 333 G HN 0.826 nan 8.290 nan 0.000 0.502 334 G N -1.469 106.757 108.800 -0.958 0.000 2.368 334 G HA2 0.518 4.478 3.960 0.000 0.000 0.293 334 G HA3 0.518 4.478 3.960 0.000 0.000 0.293 334 G C -1.473 173.018 174.900 -0.681 0.000 1.467 334 G CA -0.849 43.807 45.100 -0.740 0.000 0.804 334 G HN 0.639 nan 8.290 nan 0.000 0.535 335 L N 0.436 121.471 121.223 -0.313 0.000 2.375 335 L HA 0.421 4.761 4.340 0.000 0.000 0.271 335 L C -0.006 176.858 176.870 -0.010 0.000 1.107 335 L CA -0.841 53.900 54.840 -0.165 0.000 0.806 335 L CB 0.819 42.774 42.059 -0.173 0.000 1.146 335 L HN 0.529 nan 8.230 nan 0.000 0.447 336 Y N 1.285 121.629 120.300 0.075 0.000 2.357 336 Y HA 0.081 4.631 4.550 0.000 0.000 0.340 336 Y C 0.773 176.584 175.900 -0.148 0.000 1.260 336 Y CA -0.340 57.671 58.100 -0.148 0.000 1.425 336 Y CB 0.127 38.256 38.460 -0.551 0.000 1.326 336 Y HN 0.500 nan 8.280 nan 0.000 0.580 337 H N 0.086 119.349 119.070 0.321 0.000 2.626 337 H HA -0.227 4.329 4.556 0.000 0.000 0.317 337 H C 1.397 176.840 175.328 0.193 0.000 1.140 337 H CA 0.917 57.086 56.048 0.202 0.000 1.134 337 H CB -1.502 28.362 29.762 0.170 0.000 1.486 337 H HN 0.898 nan 8.280 nan 0.000 0.417 338 E N 1.297 121.658 120.200 0.269 0.000 2.085 338 E HA -0.219 4.131 4.350 0.000 0.000 0.194 338 E C 1.907 178.625 176.600 0.196 0.000 0.994 338 E CA 1.533 58.080 56.400 0.244 0.000 0.801 338 E CB 0.176 29.987 29.700 0.185 0.000 0.743 338 E HN 0.657 nan 8.360 nan 0.000 0.453 339 N N 0.544 119.339 118.700 0.159 0.000 2.166 339 N HA -0.210 4.530 4.740 0.000 0.000 0.186 339 N C 1.707 177.311 175.510 0.156 0.000 1.019 339 N CA 1.732 54.855 53.050 0.121 0.000 0.856 339 N CB -0.539 38.006 38.487 0.097 0.000 0.993 339 N HN 0.294 nan 8.380 nan 0.000 0.426 340 M N -0.761 118.948 119.600 0.182 0.000 2.388 340 M HA 0.165 4.645 4.480 0.000 0.000 0.265 340 M C 1.964 178.397 176.300 0.221 0.000 1.088 340 M CA 0.787 56.191 55.300 0.174 0.000 1.134 340 M CB 0.203 32.863 32.600 0.100 0.000 1.384 340 M HN 0.075 nan 8.290 nan 0.000 0.447 341 R N -0.773 119.880 120.500 0.255 0.000 2.128 341 R HA 0.093 4.433 4.340 0.000 0.000 0.211 341 R C 2.164 178.766 176.300 0.504 0.000 1.067 341 R CA 0.450 56.712 56.100 0.270 0.000 1.010 341 R CB -0.099 30.315 30.300 0.190 0.000 0.922 341 R HN 0.207 nan 8.270 nan 0.000 0.457 342 R N 1.177 121.960 120.500 0.471 0.000 2.103 342 R HA -0.113 4.227 4.340 0.000 0.000 0.242 342 R C -0.841 175.690 176.300 0.384 0.000 1.142 342 R CA 1.621 57.965 56.100 0.406 0.000 0.960 342 R CB -0.838 29.458 30.300 -0.007 0.000 0.858 342 R HN 0.107 nan 8.270 nan 0.000 0.439 343 P HA -0.092 nan 4.420 nan 0.000 0.230 343 P C -0.203 177.014 177.300 -0.138 0.000 1.158 343 P CA 1.137 64.251 63.100 0.023 0.000 0.769 343 P CB 0.066 31.702 31.700 -0.107 0.000 0.807 344 Y N -2.844 117.507 120.300 0.085 0.000 2.524 344 Y HA 0.282 4.832 4.550 0.000 0.000 0.266 344 Y C 0.672 176.490 175.900 -0.135 0.000 1.180 344 Y CA -0.654 57.420 58.100 -0.042 0.000 1.244 344 Y CB -0.581 37.815 38.460 -0.108 0.000 1.125 344 Y HN -0.177 nan 8.280 nan 0.000 0.524 345 F N 2.174 122.238 119.950 0.190 0.000 2.378 345 F HA 0.454 4.981 4.527 0.000 0.000 0.325 345 F C -1.537 174.331 175.800 0.112 0.000 1.097 345 F CA -2.538 55.569 58.000 0.179 0.000 1.079 345 F CB 0.174 39.310 39.000 0.226 0.000 1.240 345 F HN -0.113 nan 8.300 nan 0.000 0.519 346 P HA 0.253 nan 4.420 nan 0.000 0.274 346 P C -0.960 176.467 177.300 0.211 0.000 1.246 346 P CA -0.159 63.147 63.100 0.343 0.000 0.795 346 P CB 1.436 33.258 31.700 0.203 0.000 1.006 347 V N -0.066 119.991 119.914 0.239 0.000 3.046 347 V HA 0.659 4.779 4.120 0.000 0.000 0.316 347 V C 0.142 176.260 176.094 0.040 0.000 1.104 347 V CA -0.835 61.523 62.300 0.098 0.000 1.006 347 V CB 1.921 33.822 31.823 0.130 0.000 1.058 347 V HN 0.894 nan 8.190 nan 0.000 0.440 348 A N 1.942 124.763 122.820 0.002 0.000 2.269 348 A HA 0.721 5.041 4.320 0.000 0.000 0.319 348 A C -0.349 177.199 177.584 -0.059 0.000 1.110 348 A CA -0.492 51.529 52.037 -0.027 0.000 0.847 348 A CB 0.983 19.973 19.000 -0.016 0.000 1.161 348 A HN 0.704 nan 8.150 nan 0.000 0.497 349 V N 1.213 121.090 119.914 -0.061 0.000 2.557 349 V HA 0.377 4.497 4.120 0.000 0.000 0.301 349 V C 1.509 177.586 176.094 -0.028 0.000 1.026 349 V CA 2.163 64.425 62.300 -0.063 0.000 1.137 349 V CB -0.063 31.732 31.823 -0.047 0.000 0.917 349 V HN 1.851 nan 8.190 nan 0.000 0.484 350 G N 4.184 112.982 108.800 -0.003 0.000 2.352 350 G HA2 -0.157 3.803 3.960 0.000 0.000 0.204 350 G HA3 -0.157 3.803 3.960 0.000 0.000 0.204 350 G C 0.318 175.265 174.900 0.079 0.000 1.004 350 G CA -0.440 44.694 45.100 0.057 0.000 0.648 350 G HN 0.516 nan 8.290 nan 0.000 0.491 351 K N 0.824 121.209 120.400 -0.025 0.000 2.380 351 K HA 0.505 4.826 4.320 0.000 0.000 0.267 351 K C -0.065 176.485 176.600 -0.083 0.000 0.990 351 K CA 0.255 56.439 56.287 -0.172 0.000 0.946 351 K CB 0.419 32.852 32.500 -0.111 0.000 0.937 351 K HN 0.841 nan 8.250 nan 0.000 0.491 352 Y N -0.782 119.287 120.300 -0.385 0.000 2.581 352 Y HA 0.588 5.138 4.550 0.000 0.000 0.337 352 Y C -1.545 173.969 175.900 -0.644 0.000 1.108 352 Y CA -1.455 56.428 58.100 -0.362 0.000 1.033 352 Y CB 0.947 39.064 38.460 -0.572 0.000 1.318 352 Y HN 0.438 nan 8.280 nan 0.000 0.459 353 Y N 0.424 120.954 120.300 0.384 0.000 2.534 353 Y HA 0.565 5.115 4.550 0.000 0.000 0.345 353 Y C -0.243 175.908 175.900 0.418 0.000 1.031 353 Y CA -1.224 57.089 58.100 0.354 0.000 1.022 353 Y CB 2.481 41.069 38.460 0.213 0.000 1.292 353 Y HN 0.785 nan 8.280 nan 0.000 0.459 354 S N 2.049 118.105 115.700 0.593 0.000 2.549 354 S HA 0.522 4.992 4.470 0.000 0.000 0.279 354 S C -0.912 173.911 174.600 0.372 0.000 1.321 354 S CA -0.361 58.067 58.200 0.381 0.000 1.054 354 S CB -0.000 63.423 63.200 0.373 0.000 0.899 354 S HN 0.666 nan 8.310 nan 0.000 0.497 355 Y N 0.059 120.398 120.300 0.065 0.000 2.638 355 Y HA 0.798 5.348 4.550 0.000 0.000 0.339 355 Y C -0.941 174.844 175.900 -0.190 0.000 1.084 355 Y CA -1.938 56.028 58.100 -0.224 0.000 1.068 355 Y CB 0.842 39.140 38.460 -0.270 0.000 1.294 355 Y HN 0.789 nan 8.280 nan 0.000 0.480 356 Y N -1.225 118.829 120.300 -0.410 0.000 2.602 356 Y HA 0.837 5.387 4.550 0.000 0.000 0.342 356 Y C -1.280 174.645 175.900 0.042 0.000 1.029 356 Y CA -2.041 55.919 58.100 -0.232 0.000 1.080 356 Y CB 1.174 39.504 38.460 -0.217 0.000 1.284 356 Y HN 0.856 nan 8.280 nan 0.000 0.485 357 c N 2.375 121.145 118.600 0.282 0.000 2.435 357 c HA 0.397 4.967 4.570 0.000 0.000 0.333 357 c C -0.160 174.136 174.090 0.344 0.000 1.202 357 c CA -0.594 55.872 56.329 0.227 0.000 1.830 357 c CB 0.853 43.535 42.510 0.286 0.000 2.326 357 c HN 0.810 nan 8.230 nan 0.000 0.507 358 D N 1.132 121.641 120.400 0.182 0.000 2.352 358 D HA 0.134 4.774 4.640 0.000 0.000 0.238 358 D C 0.314 176.772 176.300 0.263 0.000 1.286 358 D CA 0.129 54.252 54.000 0.206 0.000 0.923 358 D CB 0.398 41.248 40.800 0.083 0.000 1.146 358 D HN 0.751 nan 8.370 nan 0.000 0.471 359 E N -0.985 119.296 120.200 0.135 0.000 2.392 359 E HA 0.053 4.403 4.350 0.000 0.000 0.264 359 E C -0.404 176.262 176.600 0.109 0.000 1.024 359 E CA -0.141 56.250 56.400 -0.016 0.000 0.903 359 E CB 0.339 29.883 29.700 -0.259 0.000 0.963 359 E HN 0.582 nan 8.360 nan 0.000 0.432 360 H N -0.327 118.853 119.070 0.184 0.000 4.059 360 H HA -0.153 4.403 4.556 -0.000 0.000 0.139 360 H C -0.819 174.357 175.328 -0.253 0.000 0.756 360 H CA 0.826 56.867 56.048 -0.013 0.000 1.257 360 H CB -1.364 28.335 29.762 -0.106 0.000 0.775 360 H HN 0.482 nan 8.280 nan 0.000 0.511 361 F N 0.893 120.907 119.950 0.108 0.000 2.538 361 F HA 0.579 5.107 4.527 0.000 0.000 0.325 361 F C 0.356 176.214 175.800 0.098 0.000 1.066 361 F CA -0.646 57.393 58.000 0.064 0.000 0.946 361 F CB 1.825 40.863 39.000 0.063 0.000 1.199 361 F HN -0.025 nan 8.300 nan 0.000 0.473 362 E N -0.394 119.953 120.200 0.245 0.000 2.416 362 E HA 0.384 4.734 4.350 0.000 0.000 0.273 362 E C -1.059 175.633 176.600 0.153 0.000 0.935 362 E CA -1.053 55.454 56.400 0.179 0.000 0.784 362 E CB 2.425 32.179 29.700 0.089 0.000 1.301 362 E HN 0.640 nan 8.360 nan 0.000 0.454 363 T N -2.241 112.363 114.554 0.083 0.000 2.874 363 T HA 0.232 4.582 4.350 0.000 0.000 0.281 363 T C -2.028 172.696 174.700 0.039 0.000 0.994 363 T CA -1.761 60.384 62.100 0.076 0.000 1.015 363 T CB 1.092 69.929 68.868 -0.052 0.000 1.028 363 T HN 0.072 nan 8.240 nan 0.000 0.523 364 P HA -0.089 nan 4.420 nan 0.000 0.222 364 P C 1.531 178.826 177.300 -0.008 0.000 1.142 364 P CA 1.050 64.170 63.100 0.032 0.000 0.788 364 P CB -0.108 31.622 31.700 0.050 0.000 0.767 365 S N -2.243 113.430 115.700 -0.045 0.000 2.527 365 S HA 0.199 4.669 4.470 0.000 0.000 0.222 365 S C 1.766 176.311 174.600 -0.092 0.000 0.985 365 S CA 0.827 58.972 58.200 -0.091 0.000 0.921 365 S CB -0.894 62.203 63.200 -0.173 0.000 0.772 365 S HN 0.268 nan 8.310 nan 0.000 0.529 366 G N 0.364 109.124 108.800 -0.068 0.000 2.234 366 G HA2 -0.241 3.719 3.960 0.000 0.000 0.235 366 G HA3 -0.241 3.719 3.960 0.000 0.000 0.235 366 G C 0.307 175.182 174.900 -0.042 0.000 0.997 366 G CA 0.148 45.221 45.100 -0.046 0.000 0.623 366 G HN 0.675 nan 8.290 nan 0.000 0.514 367 S N -0.609 115.014 115.700 -0.129 0.000 2.655 367 S HA 0.516 4.986 4.470 0.000 0.000 0.265 367 S C 0.756 175.319 174.600 -0.062 0.000 1.240 367 S CA 0.343 58.443 58.200 -0.166 0.000 0.986 367 S CB 0.611 63.480 63.200 -0.552 0.000 0.985 367 S HN 0.921 nan 8.310 nan 0.000 0.562 368 Y N -0.718 119.596 120.300 0.024 0.000 2.457 368 Y HA 0.428 4.978 4.550 -0.000 0.000 0.263 368 Y C 0.014 175.998 175.900 0.140 0.000 1.164 368 Y CA -0.951 57.219 58.100 0.117 0.000 1.274 368 Y CB 0.129 38.707 38.460 0.195 0.000 1.097 368 Y HN 0.624 nan 8.280 nan 0.000 0.523 369 W N 0.508 121.463 121.300 -0.576 0.000 3.127 369 W HA 0.720 5.380 4.660 -0.000 0.000 0.330 369 W C -1.808 174.351 176.519 -0.600 0.000 1.187 369 W CA -0.961 56.010 57.345 -0.625 0.000 1.198 369 W CB 1.718 30.868 29.460 -0.517 0.000 1.408 369 W HN -0.057 nan 8.180 nan 0.000 0.529 370 D N -0.322 119.596 120.400 -0.803 0.000 3.557 370 D HA 0.344 4.984 4.640 0.000 0.000 0.331 370 D C -1.611 174.429 176.300 -0.434 0.000 1.442 370 D CA -0.330 53.276 54.000 -0.657 0.000 0.971 370 D CB 1.000 41.581 40.800 -0.366 0.000 1.423 370 D HN 0.540 nan 8.370 nan 0.000 0.604 371 H N -0.222 118.966 119.070 0.197 0.000 2.589 371 H HA 0.583 5.139 4.556 0.000 0.000 0.351 371 H C -0.625 174.892 175.328 0.315 0.000 1.074 371 H CA -0.638 55.577 56.048 0.280 0.000 1.203 371 H CB 2.172 31.959 29.762 0.042 0.000 1.558 371 H HN 0.188 nan 8.280 nan 0.000 0.522 372 I N 3.595 124.373 120.570 0.347 0.000 2.412 372 I HA 0.313 4.484 4.170 0.000 0.000 0.296 372 I C -0.790 175.520 176.117 0.321 0.000 0.987 372 I CA -0.552 60.885 61.300 0.228 0.000 1.180 372 I CB 0.567 38.488 38.000 -0.132 0.000 1.340 372 I HN 0.645 nan 8.210 nan 0.000 0.455 373 H N 6.147 125.523 119.070 0.509 0.000 2.489 373 H HA 0.193 4.749 4.556 0.000 0.000 0.343 373 H C -0.834 174.652 175.328 0.263 0.000 1.086 373 H CA -0.572 55.732 56.048 0.426 0.000 1.198 373 H CB 2.045 31.943 29.762 0.228 0.000 1.490 373 H HN 0.656 nan 8.280 nan 0.000 0.504 374 c N 5.059 123.673 118.600 0.022 0.000 2.540 374 c HA 0.293 4.864 4.570 0.000 0.000 0.377 374 c C 0.940 174.923 174.090 -0.179 0.000 1.274 374 c CA -0.091 55.932 56.329 -0.510 0.000 1.718 374 c CB -1.757 40.346 42.510 -0.678 0.000 2.391 374 c HN 0.880 nan 8.230 nan 0.000 0.565 375 T N 2.918 117.372 114.554 -0.166 0.000 2.927 375 T HA 0.360 4.710 4.350 0.000 0.000 0.286 375 T C 0.785 175.425 174.700 -0.101 0.000 1.040 375 T CA -0.579 61.473 62.100 -0.079 0.000 1.010 375 T CB 1.250 70.106 68.868 -0.021 0.000 1.177 375 T HN 0.684 nan 8.240 nan 0.000 0.546 376 Q N -0.066 119.698 119.800 -0.061 0.000 2.181 376 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 376 Q C 0.552 176.521 176.000 -0.052 0.000 0.980 376 Q CA 1.418 57.188 55.803 -0.054 0.000 0.862 376 Q CB -0.056 28.662 28.738 -0.033 0.000 0.905 376 Q HN 0.601 nan 8.270 nan 0.000 0.429 377 D N -0.235 120.140 120.400 -0.041 0.000 2.460 377 D HA 0.214 4.854 4.640 0.000 0.000 0.229 377 D C 0.502 176.786 176.300 -0.027 0.000 1.170 377 D CA 0.637 54.622 54.000 -0.025 0.000 0.827 377 D CB 0.309 41.104 40.800 -0.009 0.000 0.973 377 D HN 0.299 nan 8.370 nan 0.000 0.496 378 G N 0.399 109.154 108.800 -0.075 0.000 2.660 378 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 378 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 378 G C -0.823 174.022 174.900 -0.092 0.000 1.345 378 G CA -0.927 44.111 45.100 -0.103 0.000 0.877 378 G HN 0.228 nan 8.290 nan 0.000 0.549 379 W N 0.722 122.035 121.300 0.022 0.000 2.216 379 W HA 0.518 5.178 4.660 -0.000 0.000 0.326 379 W C 0.913 177.443 176.519 0.018 0.000 1.319 379 W CA 0.839 58.197 57.345 0.022 0.000 1.213 379 W CB 1.316 30.758 29.460 -0.030 0.000 1.171 379 W HN 0.741 nan 8.180 nan 0.000 0.557 380 S N 5.168 121.069 115.700 0.336 0.000 2.521 380 S HA 0.534 5.004 4.470 0.000 0.000 0.295 380 S C -2.487 172.263 174.600 0.249 0.000 1.098 380 S CA -1.962 56.368 58.200 0.218 0.000 0.999 380 S CB 1.262 64.552 63.200 0.151 0.000 1.034 380 S HN 0.171 nan 8.310 nan 0.000 0.483 381 P HA 0.210 nan 4.420 nan 0.000 0.271 381 P C 0.401 177.739 177.300 0.064 0.000 1.218 381 P CA -0.192 62.965 63.100 0.095 0.000 0.780 381 P CB 0.795 32.547 31.700 0.086 0.000 0.901 382 A N 3.046 125.903 122.820 0.062 0.000 2.015 382 A HA 0.007 4.327 4.320 0.000 0.000 0.219 382 A C 0.995 178.593 177.584 0.022 0.000 1.163 382 A CA 1.215 53.283 52.037 0.052 0.000 0.646 382 A CB -0.415 18.614 19.000 0.049 0.000 0.806 382 A HN 0.423 nan 8.150 nan 0.000 0.448 383 V N 1.672 121.602 119.914 0.026 0.000 2.289 383 V HA 0.209 4.329 4.120 0.000 0.000 0.272 383 V C -1.692 174.420 176.094 0.031 0.000 1.026 383 V CA -0.820 61.497 62.300 0.027 0.000 0.807 383 V CB 1.494 33.347 31.823 0.050 0.000 1.044 383 V HN 0.329 nan 8.190 nan 0.000 0.443 384 P HA 0.052 nan 4.420 nan 0.000 0.224 384 P C 0.278 177.680 177.300 0.169 0.000 1.157 384 P CA 0.398 63.477 63.100 -0.035 0.000 0.799 384 P CB 0.511 31.944 31.700 -0.445 0.000 0.809 385 c N 0.992 119.675 118.600 0.139 0.000 2.344 385 c HA 0.533 5.103 4.570 0.000 0.000 0.326 385 c C -0.026 174.253 174.090 0.314 0.000 1.201 385 c CA -0.707 55.761 56.329 0.231 0.000 1.410 385 c CB 0.013 42.607 42.510 0.140 0.000 2.070 385 c HN 0.076 nan 8.230 nan 0.000 0.445 386 L N 3.050 124.449 121.223 0.295 0.000 2.317 386 L HA 0.601 4.941 4.340 0.000 0.000 0.281 386 L C 0.355 177.269 176.870 0.072 0.000 1.024 386 L CA -0.600 54.361 54.840 0.201 0.000 0.810 386 L CB 0.799 42.905 42.059 0.079 0.000 1.240 386 L HN 0.535 nan 8.230 nan 0.000 0.427 387 R N 3.068 123.446 120.500 -0.203 0.000 2.623 387 R HA 0.169 4.509 4.340 0.000 0.000 0.271 387 R C -1.019 175.008 176.300 -0.454 0.000 1.043 387 R CA 0.439 56.100 56.100 -0.731 0.000 1.083 387 R CB 0.332 30.241 30.300 -0.652 0.000 0.974 387 R HN 0.315 nan 8.270 nan 0.000 0.436 388 K N 4.175 124.276 120.400 -0.498 0.000 2.376 388 K HA 0.381 4.701 4.320 0.000 0.000 0.257 388 K C -1.171 175.115 176.600 -0.522 0.000 0.939 388 K CA -0.542 55.494 56.287 -0.418 0.000 0.809 388 K CB 1.649 33.947 32.500 -0.337 0.000 1.121 388 K HN 0.622 nan 8.250 nan 0.000 0.425 389 c N 2.870 121.128 118.600 -0.571 0.000 2.382 389 c HA 0.513 5.083 4.570 0.000 0.000 0.327 389 c C -0.445 173.454 174.090 -0.318 0.000 1.250 389 c CA -1.037 54.908 56.329 -0.639 0.000 1.707 389 c CB -0.365 41.305 42.510 -1.400 0.000 2.272 389 c HN 0.646 nan 8.230 nan 0.000 0.506 390 Y N 0.928 121.289 120.300 0.102 0.000 2.320 390 Y HA 0.428 4.978 4.550 -0.000 0.000 0.334 390 Y C 0.116 176.425 175.900 0.680 0.000 1.055 390 Y CA -0.637 57.654 58.100 0.317 0.000 1.143 390 Y CB 0.484 39.057 38.460 0.188 0.000 1.193 390 Y HN 0.646 nan 8.280 nan 0.000 0.477 391 F N 7.094 127.474 119.950 0.716 0.000 2.472 391 F HA 0.335 4.862 4.527 0.000 0.000 0.364 391 F C -2.063 173.969 175.800 0.387 0.000 1.090 391 F CA -2.349 55.982 58.000 0.552 0.000 1.188 391 F CB 0.569 39.869 39.000 0.500 0.000 1.105 391 F HN 0.310 nan 8.300 nan 0.000 0.536 392 P HA 0.034 nan 4.420 nan 0.000 0.278 392 P C -1.218 176.164 177.300 0.135 0.000 1.258 392 P CA -0.263 62.899 63.100 0.102 0.000 0.811 392 P CB 0.578 32.229 31.700 -0.082 0.000 1.063 393 Y N 1.275 121.553 120.300 -0.037 0.000 2.610 393 Y HA 0.108 4.658 4.550 0.000 0.000 0.332 393 Y C -0.158 175.610 175.900 -0.220 0.000 1.201 393 Y CA 0.459 58.330 58.100 -0.382 0.000 1.465 393 Y CB -0.042 38.081 38.460 -0.562 0.000 1.283 393 Y HN 0.129 nan 8.280 nan 0.000 0.563 394 L N 7.402 128.064 121.223 -0.934 0.000 2.276 394 L HA 0.209 4.549 4.340 0.000 0.000 0.286 394 L C 1.230 177.570 176.870 -0.883 0.000 1.024 394 L CA -0.323 54.101 54.840 -0.693 0.000 0.826 394 L CB 1.428 43.204 42.059 -0.471 0.000 1.211 394 L HN 0.810 nan 8.230 nan 0.000 0.422 395 E N 3.380 123.292 120.200 -0.479 0.000 2.021 395 E HA -0.231 4.119 4.350 0.000 0.000 0.200 395 E C 0.275 176.627 176.600 -0.414 0.000 1.015 395 E CA 1.816 58.047 56.400 -0.283 0.000 0.824 395 E CB 0.183 29.783 29.700 -0.165 0.000 0.762 395 E HN 0.683 nan 8.360 nan 0.000 0.454 396 N N -0.298 118.066 118.700 -0.560 0.000 2.806 396 N HA 0.331 5.071 4.740 0.000 0.000 0.315 396 N C -0.933 173.945 175.510 -1.052 0.000 1.738 396 N CA -0.177 52.395 53.050 -0.797 0.000 0.993 396 N CB 1.700 39.486 38.487 -1.168 0.000 1.324 396 N HN 0.188 nan 8.380 nan 0.000 0.493 397 G N -0.243 107.804 108.800 -1.254 0.000 2.682 397 G HA2 0.330 4.290 3.960 0.000 0.000 0.290 397 G HA3 0.330 4.290 3.960 0.000 0.000 0.290 397 G C -1.633 172.690 174.900 -0.962 0.000 1.425 397 G CA -0.502 43.944 45.100 -1.090 0.000 0.807 397 G HN 0.052 nan 8.290 nan 0.000 0.482 398 Y N 0.543 120.673 120.300 -0.283 0.000 2.346 398 Y HA 0.296 4.846 4.550 0.000 0.000 0.330 398 Y C 1.249 177.084 175.900 -0.109 0.000 1.178 398 Y CA -0.486 57.559 58.100 -0.092 0.000 1.331 398 Y CB 1.076 39.537 38.460 0.003 0.000 1.253 398 Y HN 0.330 nan 8.280 nan 0.000 0.529 399 N N 2.606 121.370 118.700 0.106 0.000 2.535 399 N HA 0.043 4.783 4.740 0.000 0.000 0.294 399 N C 0.350 175.949 175.510 0.148 0.000 1.408 399 N CA 0.068 53.165 53.050 0.078 0.000 0.927 399 N CB 0.647 39.148 38.487 0.022 0.000 1.276 399 N HN 0.766 nan 8.380 nan 0.000 0.505 400 Q N 0.021 119.876 119.800 0.093 0.000 2.291 400 Q HA 0.101 4.441 4.340 0.000 0.000 0.205 400 Q C 0.811 176.841 176.000 0.051 0.000 0.970 400 Q CA 1.029 56.869 55.803 0.061 0.000 0.876 400 Q CB 0.171 28.916 28.738 0.011 0.000 0.935 400 Q HN 0.180 nan 8.270 nan 0.000 0.455 401 N N -0.496 118.205 118.700 0.002 0.000 2.230 401 N HA -0.037 4.703 4.740 0.000 0.000 0.202 401 N C -0.704 174.947 175.510 0.236 0.000 1.119 401 N CA 0.028 53.062 53.050 -0.026 0.000 0.851 401 N CB 0.155 38.332 38.487 -0.516 0.000 0.990 401 N HN 0.389 nan 8.380 nan 0.000 0.497 402 H N 0.093 119.286 119.070 0.204 0.000 3.107 402 H HA 0.124 4.680 4.556 0.000 0.000 0.301 402 H C 1.156 176.635 175.328 0.253 0.000 0.981 402 H CA 1.125 57.355 56.048 0.303 0.000 1.443 402 H CB 0.314 30.246 29.762 0.284 0.000 1.479 402 H HN 0.439 nan 8.280 nan 0.000 0.564 403 G N 4.508 113.429 108.800 0.202 0.000 2.199 403 G HA2 -0.291 3.670 3.960 0.000 0.000 0.254 403 G HA3 -0.291 3.670 3.960 0.000 0.000 0.254 403 G C 0.542 175.528 174.900 0.143 0.000 0.982 403 G CA 0.097 45.223 45.100 0.044 0.000 0.632 403 G HN 0.675 nan 8.290 nan 0.000 0.529 404 R N 0.686 121.281 120.500 0.158 0.000 2.590 404 R HA 0.380 4.720 4.340 0.000 0.000 0.274 404 R C 0.255 176.417 176.300 -0.231 0.000 1.061 404 R CA 0.309 56.353 56.100 -0.092 0.000 1.081 404 R CB 0.356 30.551 30.300 -0.176 0.000 0.984 404 R HN 0.207 nan 8.270 nan 0.000 0.448 405 K N 3.024 123.128 120.400 -0.495 0.000 2.213 405 K HA 0.299 4.619 4.320 0.000 0.000 0.270 405 K C -1.153 175.015 176.600 -0.720 0.000 1.002 405 K CA -0.233 55.757 56.287 -0.496 0.000 0.868 405 K CB 0.911 33.201 32.500 -0.349 0.000 1.093 405 K HN 0.254 nan 8.250 nan 0.000 0.454 406 F N 1.147 121.049 119.950 -0.080 0.000 2.551 406 F HA 0.329 4.856 4.527 0.000 0.000 0.316 406 F C 0.130 175.820 175.800 -0.184 0.000 1.089 406 F CA -1.048 56.916 58.000 -0.061 0.000 0.915 406 F CB 1.366 40.424 39.000 0.097 0.000 1.186 406 F HN 0.100 nan 8.300 nan 0.000 0.456 407 V N 2.421 122.375 119.914 0.066 0.000 2.904 407 V HA 0.259 4.379 4.120 0.000 0.000 0.305 407 V C 0.002 176.054 176.094 -0.070 0.000 1.067 407 V CA -0.513 61.762 62.300 -0.041 0.000 1.044 407 V CB 1.611 33.426 31.823 -0.012 0.000 1.050 407 V HN 0.833 nan 8.190 nan 0.000 0.475 408 Q N 2.813 122.544 119.800 -0.114 0.000 2.283 408 Q HA 0.269 4.609 4.340 0.000 0.000 0.301 408 Q C 1.012 176.984 176.000 -0.048 0.000 1.063 408 Q CA 1.256 56.990 55.803 -0.114 0.000 0.952 408 Q CB 0.272 28.954 28.738 -0.093 0.000 1.166 408 Q HN 1.343 nan 8.270 nan 0.000 0.381 409 G N 3.120 111.895 108.800 -0.042 0.000 2.176 409 G HA2 -0.239 3.721 3.960 0.000 0.000 0.232 409 G HA3 -0.239 3.721 3.960 0.000 0.000 0.232 409 G C -0.358 174.550 174.900 0.013 0.000 0.986 409 G CA 0.010 45.107 45.100 -0.005 0.000 0.643 409 G HN 0.540 nan 8.290 nan 0.000 0.522 410 K N 0.873 121.283 120.400 0.016 0.000 2.174 410 K HA 0.617 4.937 4.320 0.000 0.000 0.275 410 K C -0.167 176.473 176.600 0.066 0.000 1.015 410 K CA -0.080 56.230 56.287 0.039 0.000 0.933 410 K CB 1.413 33.954 32.500 0.068 0.000 1.025 410 K HN 0.090 nan 8.250 nan 0.000 0.463 411 S N 2.343 118.059 115.700 0.027 0.000 2.503 411 S HA 0.572 5.042 4.470 0.000 0.000 0.301 411 S C -0.850 173.713 174.600 -0.063 0.000 1.087 411 S CA -0.744 57.473 58.200 0.028 0.000 1.042 411 S CB 0.831 64.043 63.200 0.020 0.000 1.043 411 S HN 0.351 nan 8.310 nan 0.000 0.489 412 I N 2.638 123.161 120.570 -0.077 0.000 2.569 412 I HA 0.292 4.462 4.170 0.000 0.000 0.290 412 I C -1.129 174.921 176.117 -0.112 0.000 1.088 412 I CA -0.680 60.515 61.300 -0.176 0.000 1.047 412 I CB 2.270 40.063 38.000 -0.345 0.000 1.237 412 I HN 0.527 nan 8.210 nan 0.000 0.421 413 D N 5.977 126.314 120.400 -0.104 0.000 2.295 413 D HA 0.211 4.851 4.640 0.000 0.000 0.248 413 D C -0.008 176.253 176.300 -0.066 0.000 1.154 413 D CA -0.135 53.826 54.000 -0.064 0.000 0.857 413 D CB 2.039 42.811 40.800 -0.046 0.000 1.117 413 D HN 0.046 nan 8.370 nan 0.000 0.468 414 V N 1.752 121.648 119.914 -0.030 0.000 2.508 414 V HA 0.333 4.453 4.120 0.000 0.000 0.281 414 V C 0.677 176.781 176.094 0.016 0.000 1.041 414 V CA -0.606 61.699 62.300 0.008 0.000 1.016 414 V CB 1.057 32.889 31.823 0.015 0.000 0.984 414 V HN 0.633 nan 8.190 nan 0.000 0.478 415 A N 5.067 127.912 122.820 0.041 0.000 2.444 415 A HA 0.493 4.813 4.320 0.000 0.000 0.332 415 A C 0.052 177.704 177.584 0.112 0.000 1.430 415 A CA -0.329 51.781 52.037 0.122 0.000 0.975 415 A CB -0.161 18.948 19.000 0.183 0.000 1.147 415 A HN 0.846 nan 8.150 nan 0.000 0.524 416 c N 1.087 119.714 118.600 0.045 0.000 2.422 416 c HA 0.383 4.953 4.570 0.000 0.000 0.364 416 c C 1.075 175.132 174.090 -0.056 0.000 1.251 416 c CA -0.357 55.925 56.329 -0.078 0.000 2.441 416 c CB -0.041 42.463 42.510 -0.011 0.000 2.393 416 c HN 0.889 nan 8.230 nan 0.000 0.606 417 H N 0.875 119.798 119.070 -0.244 0.000 2.757 417 H HA 0.142 4.698 4.556 0.000 0.000 0.370 417 H C -2.021 173.351 175.328 0.073 0.000 1.172 417 H CA -0.972 54.937 56.048 -0.232 0.000 1.426 417 H CB 0.100 29.709 29.762 -0.256 0.000 1.438 417 H HN 0.399 nan 8.280 nan 0.000 0.612 418 P HA -0.052 nan 4.420 nan 0.000 0.264 418 P C 0.691 178.070 177.300 0.132 0.000 1.193 418 P CA 1.228 64.414 63.100 0.143 0.000 0.763 418 P CB 0.505 32.260 31.700 0.092 0.000 0.810 419 G N 1.135 109.939 108.800 0.006 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 -0.421 174.215 174.900 -0.440 0.000 0.982 419 G CA -0.367 44.601 45.100 -0.220 0.000 0.641 419 G HN 0.465 nan 8.290 nan 0.000 0.527 420 Y N 0.231 120.528 120.300 -0.005 0.000 2.536 420 Y HA 0.778 5.328 4.550 0.000 0.000 0.347 420 Y C 0.401 176.281 175.900 -0.033 0.000 1.000 420 Y CA -0.189 57.895 58.100 -0.028 0.000 1.051 420 Y CB 2.353 40.784 38.460 -0.049 0.000 1.259 420 Y HN 0.745 nan 8.280 nan 0.000 0.468 421 A N 1.237 124.129 122.820 0.119 0.000 2.581 421 A HA 0.673 4.993 4.320 0.000 0.000 0.290 421 A C -1.662 175.934 177.584 0.020 0.000 1.119 421 A CA -0.919 51.146 52.037 0.047 0.000 0.670 421 A CB 0.887 19.900 19.000 0.022 0.000 1.280 421 A HN 0.716 nan 8.150 nan 0.000 0.425 422 L N 1.293 122.514 121.223 -0.005 0.000 2.482 422 L HA 0.243 4.583 4.340 0.000 0.000 0.273 422 L C -1.825 175.037 176.870 -0.013 0.000 1.228 422 L CA -1.175 53.651 54.840 -0.023 0.000 0.827 422 L CB 0.212 42.253 42.059 -0.030 0.000 1.099 422 L HN 0.456 nan 8.230 nan 0.000 0.494 423 P HA 0.079 nan 4.420 nan 0.000 0.274 423 P C -0.596 176.699 177.300 -0.009 0.000 1.237 423 P CA -0.363 62.730 63.100 -0.011 0.000 0.793 423 P CB 0.441 32.133 31.700 -0.013 0.000 0.977 424 K N 1.012 121.408 120.400 -0.006 0.000 3.020 424 K HA -0.238 4.082 4.320 0.000 0.000 0.266 424 K C 0.513 177.110 176.600 -0.004 0.000 1.067 424 K CA 0.818 57.102 56.287 -0.005 0.000 0.780 424 K CB -2.319 30.179 32.500 -0.003 0.000 1.220 424 K HN 0.732 nan 8.250 nan 0.000 0.483 425 A N -1.478 121.339 122.820 -0.005 0.000 3.330 425 A HA -0.204 4.116 4.320 0.000 0.000 0.248 425 A C 0.322 177.903 177.584 -0.004 0.000 1.237 425 A CA 1.257 53.292 52.037 -0.004 0.000 1.268 425 A CB -0.819 18.179 19.000 -0.004 0.000 1.128 425 A HN 0.382 nan 8.150 nan 0.000 0.922 426 Q N -0.404 119.393 119.800 -0.006 0.000 2.394 426 Q HA 0.408 4.748 4.340 0.000 0.000 0.248 426 Q C 1.334 177.329 176.000 -0.009 0.000 0.992 426 Q CA 1.027 56.827 55.803 -0.006 0.000 0.888 426 Q CB 1.110 29.843 28.738 -0.009 0.000 1.257 426 Q HN 0.963 nan 8.270 nan 0.000 0.462 427 T N -1.774 112.775 114.554 -0.008 0.000 2.964 427 T HA 0.151 4.501 4.350 0.000 0.000 0.250 427 T C 0.085 174.775 174.700 -0.016 0.000 0.982 427 T CA 0.331 62.426 62.100 -0.009 0.000 0.959 427 T CB 0.582 69.446 68.868 -0.005 0.000 1.141 427 T HN 0.452 nan 8.240 nan 0.000 0.494 428 T N 2.347 116.893 114.554 -0.014 0.000 2.893 428 T HA 0.699 5.049 4.350 0.000 0.000 0.291 428 T C -0.850 173.844 174.700 -0.010 0.000 1.028 428 T CA -0.534 61.557 62.100 -0.016 0.000 0.995 428 T CB 1.955 70.820 68.868 -0.005 0.000 1.051 428 T HN 0.453 nan 8.240 nan 0.000 0.470 429 V N -0.242 119.662 119.914 -0.017 0.000 2.680 429 V HA 0.916 5.036 4.120 0.000 0.000 0.309 429 V C -0.560 175.640 176.094 0.176 0.000 1.052 429 V CA -0.566 61.747 62.300 0.020 0.000 0.908 429 V CB 1.722 33.434 31.823 -0.184 0.000 1.001 429 V HN 0.892 nan 8.190 nan 0.000 0.431 430 T N 3.429 118.159 114.554 0.293 0.000 2.841 430 T HA 0.331 4.682 4.350 0.000 0.000 0.283 430 T C -0.373 174.523 174.700 0.327 0.000 1.000 430 T CA -0.298 61.980 62.100 0.296 0.000 0.977 430 T CB 1.360 70.305 68.868 0.127 0.000 0.979 430 T HN 1.099 nan 8.240 nan 0.000 0.446 431 c N 7.012 125.651 118.600 0.066 0.000 2.520 431 c HA 0.465 5.035 4.570 0.000 0.000 0.369 431 c C 0.345 174.311 174.090 -0.206 0.000 1.244 431 c CA -0.617 55.477 56.329 -0.392 0.000 1.677 431 c CB -2.119 40.014 42.510 -0.627 0.000 2.324 431 c HN 0.669 nan 8.230 nan 0.000 0.557 432 M N 3.679 123.174 119.600 -0.174 0.000 2.494 432 M HA 0.268 4.749 4.480 0.000 0.000 0.300 432 M C 1.340 177.545 176.300 -0.158 0.000 1.189 432 M CA -0.209 55.028 55.300 -0.105 0.000 0.982 432 M CB 0.384 32.962 32.600 -0.036 0.000 1.534 432 M HN 0.736 nan 8.290 nan 0.000 0.488 433 E N 0.702 120.854 120.200 -0.081 0.000 2.209 433 E HA -0.205 4.145 4.350 0.000 0.000 0.196 433 E C 0.502 177.052 176.600 -0.083 0.000 0.993 433 E CA 1.399 57.760 56.400 -0.067 0.000 0.819 433 E CB 0.257 30.000 29.700 0.070 0.000 0.745 433 E HN 0.517 nan 8.360 nan 0.000 0.477 434 N N -0.419 118.246 118.700 -0.057 0.000 2.230 434 N HA 0.180 4.920 4.740 0.000 0.000 0.202 434 N C 0.014 175.457 175.510 -0.113 0.000 1.119 434 N CA 0.775 53.803 53.050 -0.038 0.000 0.851 434 N CB 1.368 39.866 38.487 0.017 0.000 0.990 434 N HN 0.273 nan 8.380 nan 0.000 0.497 435 G N -0.049 108.627 108.800 -0.207 0.000 2.396 435 G HA2 -0.185 3.775 3.960 0.000 0.000 0.254 435 G HA3 -0.185 3.775 3.960 0.000 0.000 0.254 435 G C -1.357 173.435 174.900 -0.181 0.000 1.248 435 G CA -1.045 43.889 45.100 -0.277 0.000 1.033 435 G HN 0.183 nan 8.290 nan 0.000 0.502 436 W N 0.786 122.038 121.300 -0.080 0.000 2.264 436 W HA 0.481 5.141 4.660 0.000 0.000 0.331 436 W C 0.897 177.385 176.519 -0.053 0.000 1.364 436 W CA 0.817 58.125 57.345 -0.062 0.000 1.253 436 W CB 1.089 30.499 29.460 -0.082 0.000 1.215 436 W HN 0.598 nan 8.180 nan 0.000 0.561 437 S N 5.740 121.614 115.700 0.290 0.000 2.756 437 S HA 0.443 4.913 4.470 0.000 0.000 0.303 437 S C -2.169 172.504 174.600 0.122 0.000 1.135 437 S CA -1.640 56.649 58.200 0.149 0.000 1.066 437 S CB 0.858 64.113 63.200 0.092 0.000 1.008 437 S HN 0.185 nan 8.310 nan 0.000 0.482 438 P HA 0.308 nan 4.420 nan 0.000 0.306 438 P C -0.549 176.769 177.300 0.029 0.000 1.309 438 P CA -0.423 62.705 63.100 0.045 0.000 0.759 438 P CB 0.170 31.875 31.700 0.009 0.000 1.314 439 T N 2.481 117.039 114.554 0.006 0.000 2.793 439 T HA 0.164 4.514 4.350 0.000 0.000 0.289 439 T C -2.075 172.527 174.700 -0.164 0.000 0.956 439 T CA -0.215 61.859 62.100 -0.043 0.000 1.177 439 T CB -0.986 67.864 68.868 -0.029 0.000 0.897 439 T HN 0.286 nan 8.240 nan 0.000 0.533 440 P HA 0.234 nan 4.420 nan 0.000 0.274 440 P C -0.301 176.787 177.300 -0.353 0.000 1.291 440 P CA -0.175 62.651 63.100 -0.457 0.000 0.815 440 P CB 0.172 31.290 31.700 -0.971 0.000 0.897 441 R N 1.903 122.268 120.500 -0.224 0.000 2.680 441 R HA 0.654 4.994 4.340 0.000 0.000 0.269 441 R C -1.770 174.448 176.300 -0.136 0.000 1.026 441 R CA -0.741 55.248 56.100 -0.185 0.000 0.889 441 R CB 0.297 30.513 30.300 -0.140 0.000 1.241 441 R HN 0.197 nan 8.270 nan 0.000 0.463 442 c N 2.851 121.361 118.600 -0.151 0.000 2.281 442 c HA 0.701 5.271 4.570 0.000 0.000 0.325 442 c C 0.049 174.130 174.090 -0.016 0.000 1.282 442 c CA -0.311 55.957 56.329 -0.101 0.000 1.640 442 c CB -0.553 41.830 42.510 -0.211 0.000 2.288 442 c HN 0.752 nan 8.230 nan 0.000 0.507 443 I N 0.000 120.631 120.570 0.102 0.000 2.984 443 I HA 0.000 4.170 4.170 0.000 0.000 0.288 443 I CA 0.000 61.412 61.300 0.187 0.000 1.566 443 I CB 0.000 38.041 38.000 0.068 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494