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 2w81_1_B DATA FIRST_RESID 323 DATA SEQUENCE KPcDYPDIKH GGLYHENMRR PYFPVAVGKY YSYYcDEHFE TPSGSYWDHI DATA SEQUENCE HcTQDGWSPA VPcLRKcYFP YLENGYNQNH GRKFVQGKSI DVAcHPGYAL DATA SEQUENCE PKAQTTVTcM ENGWSPTPRc I 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 323 K HA 0.000 nan 4.320 nan 0.000 0.191 323 K C 0.000 176.606 176.600 0.011 0.000 0.988 323 K CA 0.000 56.290 56.287 0.006 0.000 0.838 323 K CB 0.000 32.516 32.500 0.026 0.000 1.064 324 P HA 0.008 nan 4.420 nan 0.000 0.231 324 P C 0.073 177.354 177.300 -0.032 0.000 1.168 324 P CA 0.316 63.400 63.100 -0.026 0.000 0.779 324 P CB 0.095 31.761 31.700 -0.056 0.000 0.844 325 c N 2.593 121.151 118.600 -0.071 0.000 2.322 325 c HA 0.339 4.909 4.570 0.000 0.000 0.343 325 c C 0.526 174.807 174.090 0.318 0.000 1.190 325 c CA -0.666 55.613 56.329 -0.083 0.000 1.704 325 c CB -1.154 40.968 42.510 -0.647 0.000 2.293 325 c HN 0.211 nan 8.230 nan 0.000 0.523 326 D N 0.356 120.973 120.400 0.361 0.000 2.383 326 D HA 0.148 4.788 4.640 0.000 0.000 0.248 326 D C 0.017 176.562 176.300 0.409 0.000 1.170 326 D CA -0.305 53.932 54.000 0.396 0.000 0.977 326 D CB 0.342 41.279 40.800 0.228 0.000 1.120 326 D HN 0.587 nan 8.370 nan 0.000 0.481 327 Y N 1.229 121.422 120.300 -0.179 0.000 2.993 327 Y HA 0.007 4.558 4.550 0.001 0.000 0.340 327 Y C -1.859 173.746 175.900 -0.492 0.000 1.273 327 Y CA -0.388 57.190 58.100 -0.870 0.000 1.545 327 Y CB 0.315 38.313 38.460 -0.770 0.000 1.275 327 Y HN 0.121 nan 8.280 nan 0.000 0.617 328 P HA 0.137 nan 4.420 nan 0.000 0.301 328 P C -1.689 175.314 177.300 -0.496 0.000 1.338 328 P CA -0.523 62.026 63.100 -0.919 0.000 0.834 328 P CB 1.141 31.785 31.700 -1.758 0.000 0.967 329 D N 4.912 125.143 120.400 -0.282 0.000 2.453 329 D HA 0.186 4.827 4.640 0.000 0.000 0.223 329 D C 0.297 176.435 176.300 -0.269 0.000 1.183 329 D CA -0.127 53.754 54.000 -0.198 0.000 0.933 329 D CB 0.663 41.385 40.800 -0.131 0.000 1.038 329 D HN 0.309 nan 8.370 nan 0.000 0.513 330 I N 2.564 122.940 120.570 -0.324 0.000 2.337 330 I HA -0.014 4.156 4.170 0.000 0.000 0.291 330 I C 0.787 176.717 176.117 -0.311 0.000 1.046 330 I CA -0.512 60.578 61.300 -0.350 0.000 1.324 330 I CB 0.550 38.288 38.000 -0.437 0.000 1.409 330 I HN -0.138 nan 8.210 nan 0.000 0.494 331 K N 6.295 126.512 120.400 -0.305 0.000 2.379 331 K HA 0.122 4.442 4.320 0.000 0.000 0.284 331 K C 0.307 176.608 176.600 -0.498 0.000 1.044 331 K CA -0.004 56.012 56.287 -0.451 0.000 0.974 331 K CB 0.172 32.428 32.500 -0.406 0.000 0.962 331 K HN 0.619 nan 8.250 nan 0.000 0.474 332 H N -0.636 118.202 119.070 -0.386 0.000 2.969 332 H HA -0.168 4.388 4.556 -0.000 0.000 0.269 332 H C 0.680 175.759 175.328 -0.415 0.000 1.230 332 H CA 1.092 56.758 56.048 -0.637 0.000 1.123 332 H CB -1.522 27.341 29.762 -1.499 0.000 1.289 332 H HN 0.896 nan 8.280 nan 0.000 0.364 333 G N -1.832 106.824 108.800 -0.241 0.000 2.450 333 G HA2 0.635 4.595 3.960 0.000 0.000 0.273 333 G HA3 0.635 4.595 3.960 0.000 0.000 0.273 333 G C -0.328 174.218 174.900 -0.590 0.000 1.221 333 G CA 0.197 45.095 45.100 -0.337 0.000 0.900 333 G HN 0.906 nan 8.290 nan 0.000 0.483 334 G N -1.523 106.673 108.800 -1.007 0.000 2.328 334 G HA2 0.533 4.493 3.960 0.000 0.000 0.295 334 G HA3 0.533 4.493 3.960 0.000 0.000 0.295 334 G C -1.504 172.951 174.900 -0.742 0.000 1.413 334 G CA -0.799 43.834 45.100 -0.778 0.000 0.817 334 G HN 0.716 nan 8.290 nan 0.000 0.546 335 L N 0.235 121.257 121.223 -0.335 0.000 2.375 335 L HA 0.453 4.793 4.340 0.000 0.000 0.271 335 L C -0.092 176.757 176.870 -0.035 0.000 1.107 335 L CA -0.885 53.843 54.840 -0.186 0.000 0.806 335 L CB 0.945 42.883 42.059 -0.201 0.000 1.146 335 L HN 0.534 nan 8.230 nan 0.000 0.447 336 Y N 1.420 121.747 120.300 0.044 0.000 2.326 336 Y HA 0.093 4.644 4.550 0.001 0.000 0.333 336 Y C 0.840 176.591 175.900 -0.249 0.000 1.240 336 Y CA -0.406 57.567 58.100 -0.211 0.000 1.365 336 Y CB 0.165 38.298 38.460 -0.546 0.000 1.289 336 Y HN 0.513 nan 8.280 nan 0.000 0.548 337 H N 0.547 119.810 119.070 0.321 0.000 2.655 337 H HA -0.255 4.301 4.556 -0.000 0.000 0.313 337 H C 1.540 176.987 175.328 0.199 0.000 1.141 337 H CA 0.947 57.120 56.048 0.207 0.000 1.138 337 H CB -1.521 28.346 29.762 0.174 0.000 1.446 337 H HN 0.928 nan 8.280 nan 0.000 0.415 338 E N 1.779 122.126 120.200 0.244 0.000 2.086 338 E HA -0.286 4.064 4.350 0.000 0.000 0.200 338 E C 2.016 178.744 176.600 0.214 0.000 1.012 338 E CA 1.918 58.462 56.400 0.240 0.000 0.812 338 E CB 0.041 29.845 29.700 0.172 0.000 0.743 338 E HN 0.652 nan 8.360 nan 0.000 0.453 339 N N 0.718 119.516 118.700 0.163 0.000 2.205 339 N HA -0.224 4.517 4.740 0.000 0.000 0.186 339 N C 1.755 177.368 175.510 0.171 0.000 1.015 339 N CA 2.012 55.138 53.050 0.127 0.000 0.862 339 N CB -0.555 37.990 38.487 0.097 0.000 0.986 339 N HN 0.372 nan 8.380 nan 0.000 0.429 340 M N -0.684 119.046 119.600 0.218 0.000 2.388 340 M HA 0.155 4.635 4.480 0.000 0.000 0.265 340 M C 2.051 178.556 176.300 0.341 0.000 1.088 340 M CA 0.716 56.162 55.300 0.242 0.000 1.134 340 M CB 0.205 32.911 32.600 0.177 0.000 1.384 340 M HN 0.084 nan 8.290 nan 0.000 0.447 341 R N -0.599 120.109 120.500 0.346 0.000 2.128 341 R HA 0.096 4.436 4.340 0.000 0.000 0.211 341 R C 2.164 178.825 176.300 0.601 0.000 1.067 341 R CA 0.452 56.793 56.100 0.402 0.000 1.010 341 R CB -0.166 30.307 30.300 0.289 0.000 0.922 341 R HN 0.209 nan 8.270 nan 0.000 0.457 342 R N 1.307 122.123 120.500 0.526 0.000 2.133 342 R HA -0.158 4.182 4.340 0.000 0.000 0.245 342 R C -0.855 175.664 176.300 0.366 0.000 1.137 342 R CA 2.034 58.390 56.100 0.426 0.000 0.947 342 R CB -1.055 29.250 30.300 0.008 0.000 0.865 342 R HN 0.120 nan 8.270 nan 0.000 0.437 343 P HA -0.129 nan 4.420 nan 0.000 0.221 343 P C -0.078 177.081 177.300 -0.236 0.000 1.145 343 P CA 1.275 64.297 63.100 -0.130 0.000 0.795 343 P CB -0.006 31.473 31.700 -0.370 0.000 0.775 344 Y N -2.837 117.546 120.300 0.139 0.000 2.532 344 Y HA 0.272 4.824 4.550 0.003 0.000 0.283 344 Y C 0.631 176.474 175.900 -0.095 0.000 1.181 344 Y CA -0.613 57.489 58.100 0.003 0.000 1.256 344 Y CB -0.747 37.674 38.460 -0.066 0.000 1.112 344 Y HN -0.167 nan 8.280 nan 0.000 0.521 345 F N 2.277 122.339 119.950 0.187 0.000 2.399 345 F HA 0.468 4.995 4.527 0.001 0.000 0.328 345 F C -1.639 174.234 175.800 0.122 0.000 1.084 345 F CA -2.784 55.325 58.000 0.181 0.000 1.053 345 F CB 0.402 39.546 39.000 0.239 0.000 1.209 345 F HN -0.114 nan 8.300 nan 0.000 0.502 346 P HA 0.189 nan 4.420 nan 0.000 0.272 346 P C -0.879 176.508 177.300 0.145 0.000 1.230 346 P CA -0.114 63.179 63.100 0.320 0.000 0.788 346 P CB 1.511 33.329 31.700 0.196 0.000 0.949 347 V N 0.704 120.697 119.914 0.132 0.000 2.994 347 V HA 0.618 4.739 4.120 0.000 0.000 0.318 347 V C 0.353 176.446 176.094 -0.001 0.000 1.085 347 V CA -0.778 61.517 62.300 -0.008 0.000 0.998 347 V CB 1.788 33.577 31.823 -0.057 0.000 1.063 347 V HN 0.905 nan 8.190 nan 0.000 0.447 348 A N 2.573 125.383 122.820 -0.017 0.000 2.271 348 A HA 0.666 4.986 4.320 0.000 0.000 0.288 348 A C -0.251 177.301 177.584 -0.052 0.000 1.094 348 A CA -0.404 51.615 52.037 -0.030 0.000 0.828 348 A CB 0.677 19.667 19.000 -0.017 0.000 1.091 348 A HN 0.701 nan 8.150 nan 0.000 0.493 349 V N 0.969 120.849 119.914 -0.056 0.000 2.599 349 V HA 0.416 4.536 4.120 0.000 0.000 0.300 349 V C 1.531 177.617 176.094 -0.014 0.000 1.034 349 V CA 1.890 64.157 62.300 -0.056 0.000 1.115 349 V CB 0.086 31.880 31.823 -0.048 0.000 0.934 349 V HN 1.856 nan 8.190 nan 0.000 0.485 350 G N 3.870 112.682 108.800 0.019 0.000 2.307 350 G HA2 -0.160 3.800 3.960 0.000 0.000 0.210 350 G HA3 -0.160 3.800 3.960 0.000 0.000 0.210 350 G C 0.295 175.282 174.900 0.144 0.000 1.005 350 G CA -0.437 44.710 45.100 0.078 0.000 0.634 350 G HN 0.519 nan 8.290 nan 0.000 0.496 351 K N 0.773 121.205 120.400 0.053 0.000 2.355 351 K HA 0.556 4.876 4.320 0.000 0.000 0.270 351 K C -0.190 176.433 176.600 0.038 0.000 1.003 351 K CA 0.103 56.359 56.287 -0.052 0.000 0.957 351 K CB 0.622 33.113 32.500 -0.015 0.000 0.939 351 K HN 0.896 nan 8.250 nan 0.000 0.482 352 Y N -0.734 119.337 120.300 -0.382 0.000 2.558 352 Y HA 0.537 5.085 4.550 -0.003 0.000 0.333 352 Y C -1.650 173.884 175.900 -0.610 0.000 1.125 352 Y CA -1.374 56.538 58.100 -0.313 0.000 1.039 352 Y CB 0.814 38.999 38.460 -0.458 0.000 1.331 352 Y HN 0.456 nan 8.280 nan 0.000 0.456 353 Y N 0.884 121.341 120.300 0.262 0.000 2.553 353 Y HA 0.613 5.166 4.550 0.004 0.000 0.347 353 Y C -0.059 176.064 175.900 0.370 0.000 1.019 353 Y CA -1.255 56.998 58.100 0.255 0.000 1.032 353 Y CB 2.474 41.029 38.460 0.158 0.000 1.284 353 Y HN 0.770 nan 8.280 nan 0.000 0.466 354 S N 1.707 117.713 115.700 0.510 0.000 2.564 354 S HA 0.530 5.000 4.470 0.000 0.000 0.278 354 S C -0.976 173.849 174.600 0.375 0.000 1.333 354 S CA -0.378 57.988 58.200 0.278 0.000 1.048 354 S CB 0.042 63.415 63.200 0.288 0.000 0.900 354 S HN 0.681 nan 8.310 nan 0.000 0.505 355 Y N -0.081 120.269 120.300 0.084 0.000 2.644 355 Y HA 0.779 5.329 4.550 -0.000 0.000 0.338 355 Y C -1.101 174.685 175.900 -0.191 0.000 1.119 355 Y CA -1.921 56.046 58.100 -0.223 0.000 1.060 355 Y CB 0.816 39.116 38.460 -0.266 0.000 1.294 355 Y HN 0.801 nan 8.280 nan 0.000 0.472 356 Y N -1.009 119.082 120.300 -0.348 0.000 2.602 356 Y HA 0.839 5.388 4.550 -0.001 0.000 0.342 356 Y C -1.324 174.618 175.900 0.070 0.000 1.029 356 Y CA -2.161 55.837 58.100 -0.171 0.000 1.080 356 Y CB 1.189 39.530 38.460 -0.197 0.000 1.284 356 Y HN 0.877 nan 8.280 nan 0.000 0.485 357 c N 2.689 121.487 118.600 0.329 0.000 2.411 357 c HA 0.396 4.966 4.570 0.000 0.000 0.330 357 c C -0.079 174.263 174.090 0.420 0.000 1.224 357 c CA -0.559 55.941 56.329 0.286 0.000 1.770 357 c CB 0.769 43.467 42.510 0.314 0.000 2.297 357 c HN 0.822 nan 8.230 nan 0.000 0.507 358 D N 1.137 121.726 120.400 0.314 0.000 2.349 358 D HA 0.106 4.747 4.640 0.000 0.000 0.239 358 D C 0.328 176.822 176.300 0.324 0.000 1.315 358 D CA 0.159 54.348 54.000 0.316 0.000 0.937 358 D CB 0.394 41.343 40.800 0.247 0.000 1.133 358 D HN 0.766 nan 8.370 nan 0.000 0.489 359 E N -0.734 119.559 120.200 0.155 0.000 2.384 359 E HA 0.018 4.368 4.350 0.000 0.000 0.266 359 E C -0.620 175.973 176.600 -0.011 0.000 1.012 359 E CA -0.155 56.216 56.400 -0.047 0.000 0.901 359 E CB 0.116 29.653 29.700 -0.272 0.000 0.967 359 E HN 0.559 nan 8.360 nan 0.000 0.435 360 H N 0.440 119.562 119.070 0.086 0.000 3.164 360 H HA -0.124 4.433 4.556 0.000 0.000 0.223 360 H C -1.239 173.796 175.328 -0.488 0.000 1.177 360 H CA 0.597 56.555 56.048 -0.149 0.000 1.120 360 H CB -1.702 27.907 29.762 -0.255 0.000 1.192 360 H HN 0.460 nan 8.280 nan 0.000 0.313 361 F N -0.013 120.023 119.950 0.144 0.000 2.613 361 F HA 0.574 5.101 4.527 -0.000 0.000 0.310 361 F C -0.009 175.868 175.800 0.127 0.000 1.085 361 F CA -0.672 57.389 58.000 0.101 0.000 0.945 361 F CB 2.120 41.180 39.000 0.100 0.000 1.298 361 F HN -0.019 nan 8.300 nan 0.000 0.455 362 E N -0.352 120.020 120.200 0.286 0.000 2.429 362 E HA 0.439 4.789 4.350 0.000 0.000 0.276 362 E C -1.125 175.571 176.600 0.160 0.000 0.953 362 E CA -1.023 55.495 56.400 0.197 0.000 0.787 362 E CB 2.626 32.394 29.700 0.114 0.000 1.307 362 E HN 0.651 nan 8.360 nan 0.000 0.458 363 T N -2.297 112.305 114.554 0.080 0.000 2.824 363 T HA 0.245 4.596 4.350 0.000 0.000 0.277 363 T C -2.010 172.719 174.700 0.047 0.000 0.975 363 T CA -1.499 60.640 62.100 0.065 0.000 0.966 363 T CB 0.932 69.750 68.868 -0.083 0.000 1.054 363 T HN 0.099 nan 8.240 nan 0.000 0.533 364 P HA 0.002 nan 4.420 nan 0.000 0.226 364 P C 1.545 178.845 177.300 0.001 0.000 1.153 364 P CA 0.771 63.895 63.100 0.041 0.000 0.777 364 P CB -0.088 31.648 31.700 0.061 0.000 0.794 365 S N -1.727 113.952 115.700 -0.034 0.000 2.562 365 S HA 0.192 4.662 4.470 0.000 0.000 0.221 365 S C 1.738 176.289 174.600 -0.082 0.000 0.975 365 S CA 0.814 58.968 58.200 -0.076 0.000 0.918 365 S CB -1.078 62.035 63.200 -0.145 0.000 0.772 365 S HN 0.259 nan 8.310 nan 0.000 0.531 366 G N 0.233 108.999 108.800 -0.056 0.000 2.241 366 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 366 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 366 G C 0.370 175.250 174.900 -0.034 0.000 0.998 366 G CA 0.205 45.282 45.100 -0.037 0.000 0.621 366 G HN 0.650 nan 8.290 nan 0.000 0.519 367 S N -0.839 114.794 115.700 -0.111 0.000 2.652 367 S HA 0.525 4.995 4.470 0.000 0.000 0.267 367 S C 0.836 175.420 174.600 -0.027 0.000 1.201 367 S CA 0.365 58.485 58.200 -0.134 0.000 0.996 367 S CB 0.479 63.403 63.200 -0.460 0.000 1.054 367 S HN 0.909 nan 8.310 nan 0.000 0.561 368 Y N -0.581 119.759 120.300 0.067 0.000 2.457 368 Y HA 0.434 4.985 4.550 0.002 0.000 0.263 368 Y C 0.029 176.039 175.900 0.183 0.000 1.164 368 Y CA -0.842 57.348 58.100 0.151 0.000 1.274 368 Y CB 0.140 38.728 38.460 0.213 0.000 1.097 368 Y HN 0.598 nan 8.280 nan 0.000 0.523 369 W N 0.306 121.275 121.300 -0.551 0.000 3.167 369 W HA 0.706 5.364 4.660 -0.003 0.000 0.324 369 W C -1.904 174.292 176.519 -0.538 0.000 1.230 369 W CA -0.884 56.117 57.345 -0.574 0.000 1.184 369 W CB 1.587 30.769 29.460 -0.463 0.000 1.414 369 W HN -0.057 nan 8.180 nan 0.000 0.551 370 D N -0.461 119.524 120.400 -0.691 0.000 3.734 370 D HA 0.325 4.965 4.640 0.000 0.000 0.350 370 D C -1.639 174.419 176.300 -0.404 0.000 1.511 370 D CA -0.260 53.366 54.000 -0.622 0.000 0.956 370 D CB 0.895 41.455 40.800 -0.401 0.000 1.470 370 D HN 0.532 nan 8.370 nan 0.000 0.598 371 H N -0.332 118.845 119.070 0.180 0.000 2.679 371 H HA 0.621 5.179 4.556 0.003 0.000 0.360 371 H C -0.731 174.809 175.328 0.353 0.000 1.105 371 H CA -0.566 55.677 56.048 0.325 0.000 1.196 371 H CB 2.189 32.044 29.762 0.156 0.000 1.636 371 H HN 0.155 nan 8.280 nan 0.000 0.531 372 I N 3.711 124.510 120.570 0.382 0.000 2.354 372 I HA 0.262 4.432 4.170 0.000 0.000 0.292 372 I C -0.685 175.635 176.117 0.338 0.000 0.989 372 I CA -0.536 60.908 61.300 0.240 0.000 1.188 372 I CB 0.342 38.254 38.000 -0.147 0.000 1.342 372 I HN 0.644 nan 8.210 nan 0.000 0.457 373 H N 5.906 125.271 119.070 0.492 0.000 2.472 373 H HA 0.188 4.743 4.556 -0.002 0.000 0.338 373 H C -0.701 174.801 175.328 0.289 0.000 1.133 373 H CA -0.583 55.717 56.048 0.421 0.000 1.216 373 H CB 2.133 32.025 29.762 0.216 0.000 1.497 373 H HN 0.584 nan 8.280 nan 0.000 0.500 374 c N 4.914 123.578 118.600 0.107 0.000 2.322 374 c HA 0.328 4.899 4.570 0.000 0.000 0.343 374 c C 0.945 174.933 174.090 -0.170 0.000 1.190 374 c CA -0.231 55.837 56.329 -0.436 0.000 1.704 374 c CB -1.767 40.346 42.510 -0.661 0.000 2.293 374 c HN 0.879 nan 8.230 nan 0.000 0.523 375 T N 2.726 117.190 114.554 -0.150 0.000 2.949 375 T HA 0.340 4.691 4.350 0.000 0.000 0.287 375 T C 0.867 175.508 174.700 -0.099 0.000 1.034 375 T CA -0.493 61.561 62.100 -0.076 0.000 1.018 375 T CB 1.212 70.068 68.868 -0.020 0.000 1.135 375 T HN 0.706 nan 8.240 nan 0.000 0.532 376 Q N -0.121 119.642 119.800 -0.062 0.000 2.248 376 Q HA -0.125 4.215 4.340 0.000 0.000 0.208 376 Q C 0.418 176.389 176.000 -0.050 0.000 0.984 376 Q CA 1.440 57.211 55.803 -0.053 0.000 0.875 376 Q CB -0.070 28.648 28.738 -0.034 0.000 0.910 376 Q HN 0.609 nan 8.270 nan 0.000 0.433 377 D N -0.599 119.776 120.400 -0.042 0.000 2.525 377 D HA 0.236 4.877 4.640 0.000 0.000 0.229 377 D C 0.512 176.795 176.300 -0.028 0.000 1.202 377 D CA 0.636 54.620 54.000 -0.026 0.000 0.828 377 D CB 0.456 41.251 40.800 -0.008 0.000 1.008 377 D HN 0.289 nan 8.370 nan 0.000 0.493 378 G N 0.420 109.171 108.800 -0.082 0.000 2.615 378 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 378 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 378 G C -0.799 174.026 174.900 -0.125 0.000 1.339 378 G CA -0.874 44.151 45.100 -0.124 0.000 0.884 378 G HN 0.216 nan 8.290 nan 0.000 0.559 379 W N 0.898 122.217 121.300 0.031 0.000 2.216 379 W HA 0.519 5.178 4.660 -0.002 0.000 0.326 379 W C 0.905 177.441 176.519 0.028 0.000 1.319 379 W CA 0.801 58.164 57.345 0.030 0.000 1.213 379 W CB 1.298 30.745 29.460 -0.022 0.000 1.171 379 W HN 0.777 nan 8.180 nan 0.000 0.557 380 S N 5.223 121.128 115.700 0.342 0.000 2.557 380 S HA 0.538 5.008 4.470 0.000 0.000 0.291 380 S C -2.448 172.312 174.600 0.267 0.000 1.116 380 S CA -1.937 56.401 58.200 0.229 0.000 0.992 380 S CB 1.346 64.642 63.200 0.159 0.000 1.028 380 S HN 0.193 nan 8.310 nan 0.000 0.484 381 P HA 0.230 nan 4.420 nan 0.000 0.272 381 P C 0.501 177.851 177.300 0.084 0.000 1.230 381 P CA -0.239 62.932 63.100 0.118 0.000 0.788 381 P CB 0.754 32.523 31.700 0.114 0.000 0.949 382 A N 2.493 125.357 122.820 0.074 0.000 1.969 382 A HA 0.007 4.327 4.320 0.000 0.000 0.218 382 A C 1.019 178.621 177.584 0.031 0.000 1.169 382 A CA 1.283 53.356 52.037 0.061 0.000 0.635 382 A CB -0.623 18.409 19.000 0.054 0.000 0.810 382 A HN 0.417 nan 8.150 nan 0.000 0.445 383 V N 1.461 121.397 119.914 0.036 0.000 2.235 383 V HA 0.186 4.306 4.120 0.000 0.000 0.266 383 V C -1.659 174.463 176.094 0.046 0.000 1.055 383 V CA -0.897 61.425 62.300 0.036 0.000 0.844 383 V CB 0.941 32.799 31.823 0.058 0.000 1.097 383 V HN 0.325 nan 8.190 nan 0.000 0.453 384 P HA -0.040 nan 4.420 nan 0.000 0.217 384 P C 0.382 177.803 177.300 0.201 0.000 1.150 384 P CA 0.722 63.821 63.100 -0.001 0.000 0.832 384 P CB 0.458 31.902 31.700 -0.427 0.000 0.787 385 c N 0.520 119.197 118.600 0.128 0.000 2.369 385 c HA 0.616 5.186 4.570 0.000 0.000 0.322 385 c C -0.002 174.232 174.090 0.239 0.000 1.258 385 c CA -0.616 55.828 56.329 0.191 0.000 1.487 385 c CB 0.298 42.862 42.510 0.091 0.000 2.165 385 c HN 0.073 nan 8.230 nan 0.000 0.483 386 L N 2.558 123.973 121.223 0.320 0.000 2.354 386 L HA 0.628 4.969 4.340 0.000 0.000 0.269 386 L C 0.262 177.331 176.870 0.332 0.000 1.005 386 L CA -0.652 54.368 54.840 0.300 0.000 0.819 386 L CB 1.087 43.230 42.059 0.139 0.000 1.311 386 L HN 0.604 nan 8.230 nan 0.000 0.423 387 R N 2.504 123.066 120.500 0.103 0.000 2.594 387 R HA 0.270 4.610 4.340 0.000 0.000 0.272 387 R C -0.688 175.437 176.300 -0.292 0.000 1.074 387 R CA -0.288 55.559 56.100 -0.421 0.000 1.105 387 R CB 0.643 30.614 30.300 -0.549 0.000 1.008 387 R HN 0.633 nan 8.270 nan 0.000 0.472 388 K N 3.845 124.027 120.400 -0.364 0.000 2.463 388 K HA 0.321 4.642 4.320 0.000 0.000 0.255 388 K C -1.641 174.727 176.600 -0.386 0.000 0.942 388 K CA -0.771 55.327 56.287 -0.314 0.000 0.814 388 K CB 1.314 33.670 32.500 -0.239 0.000 1.122 388 K HN 0.472 nan 8.250 nan 0.000 0.425 389 c N 3.488 121.800 118.600 -0.480 0.000 2.319 389 c HA 0.423 4.993 4.570 0.000 0.000 0.335 389 c C -0.712 173.272 174.090 -0.177 0.000 1.274 389 c CA -0.732 55.248 56.329 -0.580 0.000 1.806 389 c CB -1.034 40.548 42.510 -1.546 0.000 2.329 389 c HN 0.737 nan 8.230 nan 0.000 0.524 390 Y N 1.075 121.485 120.300 0.184 0.000 2.320 390 Y HA 0.373 4.923 4.550 0.000 0.000 0.334 390 Y C 0.250 176.590 175.900 0.734 0.000 1.055 390 Y CA -0.563 57.768 58.100 0.384 0.000 1.143 390 Y CB 0.468 39.054 38.460 0.209 0.000 1.193 390 Y HN 0.653 nan 8.280 nan 0.000 0.477 391 F N 7.523 127.909 119.950 0.727 0.000 2.494 391 F HA 0.238 4.765 4.527 0.000 0.000 0.369 391 F C -1.861 174.154 175.800 0.358 0.000 1.098 391 F CA -2.688 55.618 58.000 0.509 0.000 1.154 391 F CB 0.199 39.498 39.000 0.498 0.000 1.103 391 F HN 0.326 nan 8.300 nan 0.000 0.549 392 P HA -0.087 nan 4.420 nan 0.000 0.271 392 P C -1.060 176.203 177.300 -0.063 0.000 1.233 392 P CA -0.044 63.028 63.100 -0.047 0.000 0.789 392 P CB 0.408 31.973 31.700 -0.224 0.000 0.951 393 Y N 1.329 121.473 120.300 -0.260 0.000 2.425 393 Y HA 0.250 4.800 4.550 0.000 0.000 0.331 393 Y C -0.276 175.433 175.900 -0.318 0.000 1.157 393 Y CA -0.095 57.676 58.100 -0.549 0.000 1.372 393 Y CB 0.074 38.104 38.460 -0.716 0.000 1.253 393 Y HN 0.135 nan 8.280 nan 0.000 0.536 394 L N 7.577 128.195 121.223 -1.008 0.000 2.259 394 L HA 0.183 4.524 4.340 0.000 0.000 0.288 394 L C 1.371 177.568 176.870 -1.120 0.000 1.051 394 L CA -0.151 54.191 54.840 -0.830 0.000 0.824 394 L CB 1.115 42.860 42.059 -0.523 0.000 1.206 394 L HN 0.846 nan 8.230 nan 0.000 0.429 395 E N 3.334 123.102 120.200 -0.721 0.000 2.048 395 E HA -0.247 4.103 4.350 0.000 0.000 0.202 395 E C 0.291 176.593 176.600 -0.496 0.000 1.021 395 E CA 1.870 58.015 56.400 -0.425 0.000 0.825 395 E CB 0.193 29.767 29.700 -0.212 0.000 0.756 395 E HN 0.680 nan 8.360 nan 0.000 0.454 396 N N -0.376 117.950 118.700 -0.624 0.000 2.699 396 N HA 0.331 5.071 4.740 0.000 0.000 0.317 396 N C -0.912 173.982 175.510 -1.026 0.000 1.661 396 N CA -0.037 52.506 53.050 -0.845 0.000 0.979 396 N CB 1.754 39.445 38.487 -1.327 0.000 1.329 396 N HN 0.194 nan 8.380 nan 0.000 0.497 397 G N -0.395 107.674 108.800 -1.219 0.000 2.649 397 G HA2 0.306 4.266 3.960 0.000 0.000 0.290 397 G HA3 0.306 4.266 3.960 0.000 0.000 0.290 397 G C -1.690 172.626 174.900 -0.972 0.000 1.426 397 G CA -0.596 43.861 45.100 -1.072 0.000 0.794 397 G HN 0.050 nan 8.290 nan 0.000 0.483 398 Y N 0.909 121.028 120.300 -0.302 0.000 2.402 398 Y HA 0.240 4.790 4.550 0.000 0.000 0.333 398 Y C 1.220 177.075 175.900 -0.074 0.000 1.076 398 Y CA -0.472 57.569 58.100 -0.098 0.000 1.299 398 Y CB 0.865 39.329 38.460 0.007 0.000 1.197 398 Y HN 0.297 nan 8.280 nan 0.000 0.517 399 N N 3.972 122.743 118.700 0.119 0.000 2.920 399 N HA 0.033 4.773 4.740 0.000 0.000 0.310 399 N C 0.321 175.959 175.510 0.213 0.000 1.384 399 N CA 0.023 53.162 53.050 0.148 0.000 1.083 399 N CB 0.630 39.192 38.487 0.125 0.000 1.389 399 N HN 0.790 nan 8.380 nan 0.000 0.521 400 Q N 0.074 119.965 119.800 0.151 0.000 2.245 400 Q HA 0.128 4.468 4.340 0.000 0.000 0.201 400 Q C 0.734 176.791 176.000 0.095 0.000 0.955 400 Q CA 0.920 56.785 55.803 0.104 0.000 0.870 400 Q CB 0.258 29.023 28.738 0.045 0.000 0.945 400 Q HN 0.249 nan 8.270 nan 0.000 0.461 401 N N 0.039 118.781 118.700 0.070 0.000 2.251 401 N HA -0.026 4.714 4.740 0.000 0.000 0.217 401 N C -0.593 175.125 175.510 0.346 0.000 1.124 401 N CA -0.002 53.086 53.050 0.063 0.000 0.843 401 N CB 0.226 38.509 38.487 -0.341 0.000 1.024 401 N HN 0.254 nan 8.380 nan 0.000 0.501 402 H N 0.539 119.779 119.070 0.283 0.000 2.964 402 H HA 0.298 4.855 4.556 0.001 0.000 0.328 402 H C 1.467 176.957 175.328 0.269 0.000 1.030 402 H CA 1.341 57.594 56.048 0.343 0.000 1.445 402 H CB 0.151 30.090 29.762 0.294 0.000 1.449 402 H HN 0.407 nan 8.280 nan 0.000 0.581 403 G N 4.502 113.459 108.800 0.262 0.000 2.234 403 G HA2 -0.297 3.664 3.960 0.000 0.000 0.260 403 G HA3 -0.297 3.664 3.960 0.000 0.000 0.260 403 G C 0.675 175.689 174.900 0.190 0.000 0.987 403 G CA 0.232 45.386 45.100 0.090 0.000 0.625 403 G HN 0.760 nan 8.290 nan 0.000 0.532 404 R N 0.717 121.312 120.500 0.160 0.000 2.640 404 R HA 0.342 4.682 4.340 0.000 0.000 0.270 404 R C 0.262 176.377 176.300 -0.308 0.000 1.024 404 R CA 0.433 56.460 56.100 -0.123 0.000 1.085 404 R CB 0.350 30.512 30.300 -0.230 0.000 0.963 404 R HN 0.223 nan 8.270 nan 0.000 0.426 405 K N 2.895 122.947 120.400 -0.581 0.000 2.240 405 K HA 0.287 4.607 4.320 0.000 0.000 0.271 405 K C -1.148 174.987 176.600 -0.775 0.000 1.018 405 K CA -0.243 55.636 56.287 -0.679 0.000 0.874 405 K CB 0.800 32.983 32.500 -0.528 0.000 1.098 405 K HN 0.246 nan 8.250 nan 0.000 0.458 406 F N 1.387 121.237 119.950 -0.167 0.000 2.546 406 F HA 0.369 4.896 4.527 0.001 0.000 0.320 406 F C 0.182 175.857 175.800 -0.209 0.000 1.076 406 F CA -1.020 56.915 58.000 -0.108 0.000 0.928 406 F CB 1.344 40.368 39.000 0.040 0.000 1.189 406 F HN 0.088 nan 8.300 nan 0.000 0.465 407 V N 2.237 122.186 119.914 0.058 0.000 2.904 407 V HA 0.266 4.386 4.120 0.000 0.000 0.305 407 V C -0.061 176.002 176.094 -0.052 0.000 1.067 407 V CA -0.556 61.727 62.300 -0.027 0.000 1.044 407 V CB 1.651 33.476 31.823 0.003 0.000 1.050 407 V HN 0.822 nan 8.190 nan 0.000 0.475 408 Q N 2.596 122.352 119.800 -0.072 0.000 2.304 408 Q HA 0.288 4.629 4.340 0.000 0.000 0.301 408 Q C 1.063 177.047 176.000 -0.026 0.000 1.063 408 Q CA 1.227 56.986 55.803 -0.073 0.000 0.947 408 Q CB 0.457 29.177 28.738 -0.030 0.000 1.201 408 Q HN 1.286 nan 8.270 nan 0.000 0.389 409 G N 3.093 111.877 108.800 -0.028 0.000 2.232 409 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 409 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 409 G C -0.199 174.708 174.900 0.012 0.000 0.996 409 G CA 0.075 45.176 45.100 0.002 0.000 0.626 409 G HN 0.552 nan 8.290 nan 0.000 0.509 410 K N 1.181 121.587 120.400 0.009 0.000 2.295 410 K HA 0.588 4.909 4.320 0.000 0.000 0.270 410 K C 0.110 176.737 176.600 0.044 0.000 1.011 410 K CA 0.228 56.529 56.287 0.022 0.000 0.953 410 K CB 1.055 33.579 32.500 0.040 0.000 0.956 410 K HN 0.154 nan 8.250 nan 0.000 0.477 411 S N 1.852 117.564 115.700 0.021 0.000 2.607 411 S HA 0.609 5.079 4.470 0.000 0.000 0.303 411 S C -0.872 173.695 174.600 -0.055 0.000 1.086 411 S CA -0.745 57.477 58.200 0.036 0.000 0.995 411 S CB 0.918 64.130 63.200 0.020 0.000 1.084 411 S HN 0.350 nan 8.310 nan 0.000 0.507 412 I N 2.051 122.580 120.570 -0.067 0.000 2.610 412 I HA 0.228 4.398 4.170 0.000 0.000 0.289 412 I C -1.264 174.775 176.117 -0.131 0.000 1.163 412 I CA -0.543 60.642 61.300 -0.190 0.000 1.044 412 I CB 2.278 40.031 38.000 -0.411 0.000 1.251 412 I HN 0.566 nan 8.210 nan 0.000 0.424 413 D N 5.786 126.113 120.400 -0.121 0.000 2.348 413 D HA 0.219 4.859 4.640 0.000 0.000 0.253 413 D C -0.191 176.062 176.300 -0.077 0.000 1.161 413 D CA 0.003 53.958 54.000 -0.074 0.000 0.876 413 D CB 2.195 42.962 40.800 -0.055 0.000 1.160 413 D HN 0.060 nan 8.370 nan 0.000 0.459 414 V N 1.819 121.715 119.914 -0.030 0.000 2.432 414 V HA 0.386 4.506 4.120 0.000 0.000 0.275 414 V C 0.563 176.673 176.094 0.027 0.000 1.043 414 V CA -0.807 61.501 62.300 0.012 0.000 0.925 414 V CB 1.265 33.102 31.823 0.023 0.000 0.985 414 V HN 0.613 nan 8.190 nan 0.000 0.466 415 A N 4.707 127.562 122.820 0.059 0.000 2.621 415 A HA 0.477 4.797 4.320 0.000 0.000 0.329 415 A C 0.086 177.746 177.584 0.128 0.000 1.458 415 A CA -0.297 51.829 52.037 0.148 0.000 1.052 415 A CB -0.334 18.802 19.000 0.227 0.000 1.142 415 A HN 0.844 nan 8.150 nan 0.000 0.523 416 c N 2.299 120.930 118.600 0.052 0.000 2.459 416 c HA 0.401 4.972 4.570 0.000 0.000 0.374 416 c C 0.860 174.932 174.090 -0.031 0.000 1.241 416 c CA -0.567 55.723 56.329 -0.064 0.000 2.352 416 c CB -0.256 42.258 42.510 0.008 0.000 2.490 416 c HN 0.812 nan 8.230 nan 0.000 0.583 417 H N 1.702 120.619 119.070 -0.256 0.000 2.836 417 H HA 0.173 4.729 4.556 0.000 0.000 0.368 417 H C -2.055 173.328 175.328 0.091 0.000 1.164 417 H CA -1.118 54.783 56.048 -0.244 0.000 1.425 417 H CB -0.260 29.353 29.762 -0.248 0.000 1.414 417 H HN 0.391 nan 8.280 nan 0.000 0.614 418 P HA 0.080 nan 4.420 nan 0.000 0.263 418 P C 0.719 178.088 177.300 0.114 0.000 1.195 418 P CA 1.230 64.416 63.100 0.143 0.000 0.762 418 P CB 0.499 32.253 31.700 0.091 0.000 0.799 419 G N 1.138 109.938 108.800 0.001 0.000 2.176 419 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 419 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 419 G C -0.383 174.249 174.900 -0.447 0.000 0.986 419 G CA -0.410 44.558 45.100 -0.220 0.000 0.643 419 G HN 0.458 nan 8.290 nan 0.000 0.522 420 Y N -0.036 120.262 120.300 -0.004 0.000 2.634 420 Y HA 0.816 5.367 4.550 0.000 0.000 0.340 420 Y C 0.425 176.309 175.900 -0.026 0.000 1.058 420 Y CA -0.267 57.818 58.100 -0.024 0.000 1.081 420 Y CB 2.264 40.697 38.460 -0.044 0.000 1.295 420 Y HN 0.923 nan 8.280 nan 0.000 0.487 421 A N 0.359 123.261 122.820 0.136 0.000 2.549 421 A HA 0.494 4.814 4.320 0.000 0.000 0.291 421 A C -1.872 175.728 177.584 0.026 0.000 1.034 421 A CA -0.944 51.128 52.037 0.058 0.000 0.655 421 A CB 0.497 19.517 19.000 0.035 0.000 1.299 421 A HN 0.692 nan 8.150 nan 0.000 0.427 422 L N 1.111 122.336 121.223 0.002 0.000 2.499 422 L HA 0.214 4.554 4.340 0.000 0.000 0.281 422 L C -1.903 174.963 176.870 -0.008 0.000 1.234 422 L CA -1.011 53.819 54.840 -0.016 0.000 0.839 422 L CB 0.284 42.330 42.059 -0.022 0.000 1.104 422 L HN 0.460 nan 8.230 nan 0.000 0.500 423 P HA 0.095 nan 4.420 nan 0.000 0.277 423 P C -0.817 176.480 177.300 -0.005 0.000 1.240 423 P CA -0.326 62.770 63.100 -0.007 0.000 0.798 423 P CB 0.525 32.219 31.700 -0.010 0.000 0.979 424 K N 1.690 122.089 120.400 -0.003 0.000 3.096 424 K HA -0.230 4.090 4.320 0.000 0.000 0.266 424 K C 0.304 176.904 176.600 -0.000 0.000 1.043 424 K CA 0.868 57.154 56.287 -0.001 0.000 0.758 424 K CB -2.377 30.124 32.500 0.001 0.000 1.260 424 K HN 0.823 nan 8.250 nan 0.000 0.481 425 A N -0.633 122.186 122.820 -0.001 0.000 2.832 425 A HA -0.257 4.063 4.320 0.000 0.000 0.280 425 A C 0.453 178.038 177.584 0.001 0.000 1.464 425 A CA 1.661 53.698 52.037 0.000 0.000 0.804 425 A CB -0.744 18.256 19.000 0.000 0.000 1.020 425 A HN 0.460 nan 8.150 nan 0.000 0.563 426 Q N -0.996 118.804 119.800 -0.001 0.000 2.368 426 Q HA 0.502 4.842 4.340 0.000 0.000 0.237 426 Q C 1.311 177.309 176.000 -0.003 0.000 0.987 426 Q CA 0.818 56.620 55.803 -0.001 0.000 0.896 426 Q CB 1.276 30.011 28.738 -0.005 0.000 1.241 426 Q HN 0.893 nan 8.270 nan 0.000 0.485 427 T N -1.950 112.602 114.554 -0.003 0.000 3.010 427 T HA 0.162 4.513 4.350 0.000 0.000 0.253 427 T C -0.211 174.483 174.700 -0.011 0.000 0.939 427 T CA 0.465 62.562 62.100 -0.004 0.000 0.910 427 T CB 0.500 69.367 68.868 -0.001 0.000 1.226 427 T HN 0.564 nan 8.240 nan 0.000 0.508 428 T N 1.847 116.396 114.554 -0.008 0.000 2.906 428 T HA 0.720 5.070 4.350 0.000 0.000 0.295 428 T C -0.827 173.874 174.700 0.003 0.000 1.061 428 T CA -0.608 61.486 62.100 -0.010 0.000 1.000 428 T CB 1.918 70.784 68.868 -0.004 0.000 1.103 428 T HN 0.506 nan 8.240 nan 0.000 0.486 429 V N -0.859 119.057 119.914 0.004 0.000 2.588 429 V HA 0.876 4.996 4.120 0.000 0.000 0.304 429 V C -0.613 175.619 176.094 0.230 0.000 1.042 429 V CA -0.585 61.750 62.300 0.058 0.000 0.877 429 V CB 1.558 33.315 31.823 -0.110 0.000 0.996 429 V HN 0.974 nan 8.190 nan 0.000 0.425 430 T N 3.602 118.345 114.554 0.317 0.000 2.856 430 T HA 0.320 4.671 4.350 0.000 0.000 0.283 430 T C -0.212 174.661 174.700 0.289 0.000 1.008 430 T CA -0.298 61.982 62.100 0.299 0.000 0.997 430 T CB 1.411 70.356 68.868 0.129 0.000 0.992 430 T HN 1.067 nan 8.240 nan 0.000 0.454 431 c N 7.087 125.688 118.600 0.003 0.000 2.459 431 c HA 0.397 4.967 4.570 0.000 0.000 0.358 431 c C 0.437 174.411 174.090 -0.194 0.000 1.162 431 c CA -0.718 55.362 56.329 -0.414 0.000 1.559 431 c CB -2.361 39.812 42.510 -0.562 0.000 2.132 431 c HN 0.647 nan 8.230 nan 0.000 0.536 432 M N 3.221 122.740 119.600 -0.135 0.000 2.371 432 M HA 0.241 4.721 4.480 0.000 0.000 0.301 432 M C 1.401 177.651 176.300 -0.084 0.000 1.173 432 M CA -0.119 55.144 55.300 -0.062 0.000 1.020 432 M CB 0.117 32.715 32.600 -0.004 0.000 1.490 432 M HN 0.678 nan 8.290 nan 0.000 0.485 433 E N 0.723 120.915 120.200 -0.015 0.000 2.219 433 E HA -0.215 4.135 4.350 0.000 0.000 0.198 433 E C 0.656 177.257 176.600 0.002 0.000 0.998 433 E CA 1.401 57.815 56.400 0.023 0.000 0.818 433 E CB 0.258 30.020 29.700 0.104 0.000 0.741 433 E HN 0.530 nan 8.360 nan 0.000 0.477 434 N N -0.666 118.030 118.700 -0.006 0.000 2.236 434 N HA 0.171 4.912 4.740 0.000 0.000 0.196 434 N C 0.245 175.713 175.510 -0.070 0.000 1.114 434 N CA 0.826 53.876 53.050 -0.000 0.000 0.859 434 N CB 1.533 40.044 38.487 0.039 0.000 0.982 434 N HN 0.251 nan 8.380 nan 0.000 0.493 435 G N -0.108 108.611 108.800 -0.134 0.000 2.298 435 G HA2 -0.118 3.842 3.960 0.000 0.000 0.309 435 G HA3 -0.118 3.842 3.960 0.000 0.000 0.309 435 G C -1.655 173.168 174.900 -0.128 0.000 1.279 435 G CA -1.105 43.876 45.100 -0.197 0.000 1.042 435 G HN 0.128 nan 8.290 nan 0.000 0.480 436 W N 0.724 122.002 121.300 -0.037 0.000 2.210 436 W HA 0.515 5.176 4.660 0.001 0.000 0.330 436 W C 0.837 177.342 176.519 -0.023 0.000 1.334 436 W CA 0.847 58.178 57.345 -0.024 0.000 1.227 436 W CB 1.277 30.713 29.460 -0.040 0.000 1.178 436 W HN 0.607 nan 8.180 nan 0.000 0.560 437 S N 5.124 121.016 115.700 0.321 0.000 2.750 437 S HA 0.421 4.891 4.470 0.000 0.000 0.276 437 S C -2.403 172.280 174.600 0.138 0.000 1.165 437 S CA -1.453 56.846 58.200 0.166 0.000 1.047 437 S CB 0.962 64.226 63.200 0.107 0.000 1.056 437 S HN 0.171 nan 8.310 nan 0.000 0.481 438 P HA 0.322 nan 4.420 nan 0.000 0.297 438 P C -0.539 176.784 177.300 0.037 0.000 1.307 438 P CA -0.403 62.731 63.100 0.056 0.000 0.773 438 P CB 0.185 31.897 31.700 0.020 0.000 1.265 439 T N 2.547 117.109 114.554 0.012 0.000 2.831 439 T HA 0.135 4.485 4.350 0.000 0.000 0.291 439 T C -2.069 172.539 174.700 -0.152 0.000 0.981 439 T CA -0.075 62.000 62.100 -0.040 0.000 1.174 439 T CB -0.988 67.862 68.868 -0.031 0.000 0.929 439 T HN 0.289 nan 8.240 nan 0.000 0.532 440 P HA 0.275 nan 4.420 nan 0.000 0.273 440 P C -0.465 176.615 177.300 -0.367 0.000 1.428 440 P CA -0.294 62.540 63.100 -0.443 0.000 0.995 440 P CB 0.113 31.248 31.700 -0.942 0.000 1.286 441 R N 1.704 122.063 120.500 -0.236 0.000 2.604 441 R HA 0.646 4.986 4.340 0.000 0.000 0.270 441 R C -1.674 174.535 176.300 -0.152 0.000 1.052 441 R CA -0.707 55.269 56.100 -0.206 0.000 0.902 441 R CB 0.210 30.416 30.300 -0.156 0.000 1.233 441 R HN 0.158 nan 8.270 nan 0.000 0.455 442 c N 3.498 121.992 118.600 -0.178 0.000 2.264 442 c HA 0.628 5.198 4.570 0.000 0.000 0.324 442 c C 0.263 174.326 174.090 -0.045 0.000 1.267 442 c CA -0.450 55.809 56.329 -0.117 0.000 1.618 442 c CB -0.847 41.536 42.510 -0.211 0.000 2.278 442 c HN 0.763 nan 8.230 nan 0.000 0.499 443 I N 0.000 120.620 120.570 0.083 0.000 2.984 443 I HA 0.000 4.170 4.170 0.000 0.000 0.288 443 I CA 0.000 61.400 61.300 0.167 0.000 1.566 443 I CB 0.000 38.035 38.000 0.058 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494