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 3cgy_1_B DATA FIRST_RESID 337 DATA SEQUENCE ELHPVAPLLD NLISALNKVY QRKGVNISMD ISPEISFVGE QNDFVEVMGN DATA SEQUENCE VLDNACKYCL EFVEISARQT DDHLHIFVED DGPGIPHXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXG LAVAREITEQ YAGQIIASDS LLGGARMEVV FGRQH 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 337 E HA 0.000 nan 4.350 nan 0.000 0.291 337 E C 0.000 176.403 176.600 -0.328 0.000 1.382 337 E CA 0.000 56.302 56.400 -0.163 0.000 0.976 337 E CB 0.000 29.606 29.700 -0.156 0.000 0.812 338 L N 5.045 126.063 121.223 -0.342 0.000 2.399 338 L HA 0.199 4.539 4.340 0.000 0.000 0.266 338 L C -0.761 175.960 176.870 -0.249 0.000 1.516 338 L CA -0.600 54.025 54.840 -0.359 0.000 0.715 338 L CB 0.392 42.329 42.059 -0.203 0.000 0.933 338 L HN 0.491 nan 8.230 nan 0.000 0.524 339 H N 0.389 119.349 119.070 -0.184 0.000 3.157 339 H HA 0.085 4.641 4.556 0.000 0.000 0.299 339 H C -2.319 172.911 175.328 -0.162 0.000 0.961 339 H CA -1.808 54.151 56.048 -0.150 0.000 1.428 339 H CB -0.265 29.414 29.762 -0.138 0.000 1.459 339 H HN 0.166 nan 8.280 nan 0.000 0.566 340 P HA -0.027 nan 4.420 nan 0.000 0.271 340 P C 0.969 178.218 177.300 -0.085 0.000 1.216 340 P CA -0.205 62.865 63.100 -0.051 0.000 0.776 340 P CB 1.147 32.833 31.700 -0.024 0.000 0.881 341 V N 3.420 123.267 119.914 -0.111 0.000 2.273 341 V HA -0.215 3.905 4.120 0.000 0.000 0.242 341 V C 2.344 178.440 176.094 0.004 0.000 1.035 341 V CA 2.444 64.668 62.300 -0.127 0.000 1.013 341 V CB -1.572 30.196 31.823 -0.091 0.000 0.652 341 V HN 0.643 nan 8.190 nan 0.000 0.452 342 A N 0.729 123.562 122.820 0.022 0.000 1.909 342 A HA -0.255 4.065 4.320 0.000 0.000 0.221 342 A C 0.529 178.137 177.584 0.040 0.000 1.223 342 A CA 2.791 54.853 52.037 0.040 0.000 0.658 342 A CB -2.197 16.821 19.000 0.031 0.000 0.831 342 A HN 0.525 nan 8.150 nan 0.000 0.462 343 P HA -0.185 nan 4.420 nan 0.000 0.215 343 P C 1.530 178.852 177.300 0.036 0.000 1.163 343 P CA 1.277 64.390 63.100 0.023 0.000 0.894 343 P CB -0.220 31.485 31.700 0.009 0.000 0.791 344 L N -1.678 119.573 121.223 0.047 0.000 2.042 344 L HA -0.194 4.146 4.340 0.000 0.000 0.210 344 L C 2.490 179.420 176.870 0.102 0.000 1.076 344 L CA 1.386 56.276 54.840 0.083 0.000 0.749 344 L CB -1.060 41.078 42.059 0.132 0.000 0.893 344 L HN -0.010 nan 8.230 nan 0.000 0.432 345 L N -0.594 120.697 121.223 0.114 0.000 2.131 345 L HA -0.207 4.133 4.340 0.000 0.000 0.210 345 L C 2.286 179.187 176.870 0.051 0.000 1.092 345 L CA 0.867 55.758 54.840 0.085 0.000 0.759 345 L CB -0.692 41.419 42.059 0.087 0.000 0.903 345 L HN 0.310 nan 8.230 nan 0.000 0.435 346 D N 0.579 121.007 120.400 0.046 0.000 2.116 346 D HA -0.196 4.444 4.640 0.000 0.000 0.193 346 D C 1.804 178.123 176.300 0.031 0.000 0.998 346 D CA 1.597 55.618 54.000 0.035 0.000 0.836 346 D CB -0.437 40.381 40.800 0.031 0.000 0.951 346 D HN 0.387 nan 8.370 nan 0.000 0.449 347 N N 0.243 118.962 118.700 0.031 0.000 2.223 347 N HA -0.068 4.672 4.740 0.000 0.000 0.185 347 N C 1.970 177.496 175.510 0.026 0.000 1.016 347 N CA 0.449 53.515 53.050 0.026 0.000 0.863 347 N CB -0.241 38.261 38.487 0.025 0.000 0.983 347 N HN 0.205 nan 8.380 nan 0.000 0.429 348 L N 0.189 121.429 121.223 0.028 0.000 2.068 348 L HA 0.023 4.364 4.340 0.000 0.000 0.204 348 L C 1.960 178.846 176.870 0.028 0.000 1.076 348 L CA 0.794 55.648 54.840 0.023 0.000 0.753 348 L CB -0.324 41.742 42.059 0.012 0.000 0.910 348 L HN 0.145 nan 8.230 nan 0.000 0.439 349 I N -0.880 119.705 120.570 0.026 0.000 2.208 349 I HA -0.343 3.828 4.170 0.000 0.000 0.245 349 I C 2.834 178.973 176.117 0.037 0.000 1.097 349 I CA 1.284 62.600 61.300 0.028 0.000 1.363 349 I CB -0.392 37.623 38.000 0.025 0.000 1.051 349 I HN 0.260 nan 8.210 nan 0.000 0.413 350 S N 0.751 116.470 115.700 0.032 0.000 2.392 350 S HA -0.306 4.164 4.470 0.000 0.000 0.225 350 S C 2.267 176.886 174.600 0.031 0.000 1.041 350 S CA 2.032 60.250 58.200 0.030 0.000 1.100 350 S CB -0.448 62.766 63.200 0.024 0.000 1.029 350 S HN 0.487 nan 8.310 nan 0.000 0.424 351 A N 1.557 124.394 122.820 0.027 0.000 1.873 351 A HA -0.100 4.220 4.320 0.000 0.000 0.218 351 A C 2.330 179.937 177.584 0.038 0.000 1.193 351 A CA 1.989 54.040 52.037 0.023 0.000 0.629 351 A CB -1.227 17.784 19.000 0.019 0.000 0.826 351 A HN 0.618 nan 8.150 nan 0.000 0.447 352 L N -0.182 121.083 121.223 0.069 0.000 2.129 352 L HA -0.266 4.075 4.340 0.000 0.000 0.212 352 L C 2.320 179.286 176.870 0.160 0.000 1.087 352 L CA 1.308 56.236 54.840 0.145 0.000 0.757 352 L CB -0.704 41.438 42.059 0.139 0.000 0.896 352 L HN 0.453 nan 8.230 nan 0.000 0.434 353 N N 0.122 118.879 118.700 0.094 0.000 2.166 353 N HA -0.204 4.536 4.740 0.000 0.000 0.186 353 N C 1.836 177.384 175.510 0.063 0.000 1.019 353 N CA 1.162 54.263 53.050 0.085 0.000 0.856 353 N CB -0.127 38.395 38.487 0.058 0.000 0.993 353 N HN 0.222 nan 8.380 nan 0.000 0.426 354 K N 1.467 121.885 120.400 0.031 0.000 2.025 354 K HA 0.007 4.327 4.320 0.000 0.000 0.207 354 K C 1.865 178.434 176.600 -0.051 0.000 1.049 354 K CA 0.908 57.192 56.287 -0.005 0.000 0.933 354 K CB -0.589 31.904 32.500 -0.013 0.000 0.714 354 K HN -0.099 nan 8.250 nan 0.000 0.438 355 V N 0.087 119.943 119.914 -0.098 0.000 2.332 355 V HA -0.212 3.908 4.120 0.000 0.000 0.248 355 V C 1.217 177.039 176.094 -0.453 0.000 1.055 355 V CA 1.777 63.889 62.300 -0.314 0.000 1.038 355 V CB -0.612 30.935 31.823 -0.459 0.000 0.651 355 V HN 0.287 nan 8.190 nan 0.000 0.450 356 Y N -0.525 119.769 120.300 -0.011 0.000 2.756 356 Y HA 0.260 4.810 4.550 0.000 0.000 0.300 356 Y C 1.953 177.853 175.900 -0.001 0.000 1.113 356 Y CA -0.138 57.956 58.100 -0.010 0.000 1.291 356 Y CB -0.187 38.264 38.460 -0.015 0.000 1.175 356 Y HN 0.223 nan 8.280 nan 0.000 0.534 357 Q N 0.611 120.456 119.800 0.074 0.000 2.084 357 Q HA -0.185 4.156 4.340 0.000 0.000 0.202 357 Q C 1.880 177.910 176.000 0.050 0.000 0.978 357 Q CA 1.507 57.343 55.803 0.056 0.000 0.844 357 Q CB 0.232 28.983 28.738 0.022 0.000 0.898 357 Q HN 0.280 nan 8.270 nan 0.000 0.426 358 R N 0.752 121.273 120.500 0.034 0.000 2.073 358 R HA -0.111 4.229 4.340 0.000 0.000 0.234 358 R C 2.145 178.474 176.300 0.049 0.000 1.134 358 R CA 1.472 57.590 56.100 0.030 0.000 0.952 358 R CB -0.652 29.655 30.300 0.011 0.000 0.850 358 R HN 0.309 nan 8.270 nan 0.000 0.433 359 K N 0.150 120.598 120.400 0.080 0.000 2.280 359 K HA -0.103 4.217 4.320 0.000 0.000 0.202 359 K C 0.277 176.920 176.600 0.072 0.000 1.047 359 K CA 1.087 57.425 56.287 0.086 0.000 0.942 359 K CB -0.031 32.553 32.500 0.139 0.000 0.739 359 K HN 0.422 nan 8.250 nan 0.000 0.457 360 G N 0.908 109.754 108.800 0.077 0.000 2.291 360 G HA2 -0.183 3.777 3.960 0.000 0.000 0.271 360 G HA3 -0.183 3.777 3.960 0.000 0.000 0.271 360 G C -0.314 174.632 174.900 0.076 0.000 1.099 360 G CA 0.127 45.266 45.100 0.066 0.000 0.919 360 G HN 0.143 nan 8.290 nan 0.000 0.496 361 V N 0.260 120.228 119.914 0.090 0.000 2.644 361 V HA 0.619 4.740 4.120 0.000 0.000 0.295 361 V C 0.477 176.631 176.094 0.099 0.000 1.053 361 V CA -0.252 62.097 62.300 0.082 0.000 0.987 361 V CB 1.892 33.737 31.823 0.038 0.000 1.006 361 V HN 0.661 nan 8.190 nan 0.000 0.472 362 N N 3.832 122.617 118.700 0.142 0.000 2.524 362 N HA 0.469 5.210 4.740 0.000 0.000 0.261 362 N C -1.095 174.510 175.510 0.157 0.000 0.998 362 N CA -0.420 52.735 53.050 0.175 0.000 0.915 362 N CB 0.866 39.493 38.487 0.234 0.000 1.187 362 N HN 0.572 nan 8.380 nan 0.000 0.507 363 I N 1.801 122.411 120.570 0.065 0.000 2.428 363 I HA 0.466 4.636 4.170 0.000 0.000 0.296 363 I C -0.083 176.050 176.117 0.027 0.000 0.985 363 I CA -0.593 60.693 61.300 -0.023 0.000 1.260 363 I CB 1.554 39.540 38.000 -0.023 0.000 1.389 363 I HN 0.591 nan 8.210 nan 0.000 0.484 364 S N 6.592 122.277 115.700 -0.024 0.000 2.536 364 S HA 0.858 5.328 4.470 0.000 0.000 0.271 364 S C -0.647 173.958 174.600 0.010 0.000 1.134 364 S CA -0.962 57.268 58.200 0.051 0.000 0.897 364 S CB 2.035 65.349 63.200 0.189 0.000 1.094 364 S HN 0.733 nan 8.310 nan 0.000 0.473 365 M N 0.298 119.921 119.600 0.038 0.000 2.622 365 M HA 0.775 5.256 4.480 0.000 0.000 0.276 365 M C -2.492 173.839 176.300 0.052 0.000 1.265 365 M CA -0.516 54.807 55.300 0.038 0.000 0.850 365 M CB 2.562 35.181 32.600 0.032 0.000 1.720 365 M HN 0.587 nan 8.290 nan 0.000 0.465 366 D N 3.062 123.497 120.400 0.057 0.000 2.764 366 D HA 0.569 5.209 4.640 0.000 0.000 0.227 366 D C -1.365 174.974 176.300 0.064 0.000 1.347 366 D CA -0.133 53.901 54.000 0.056 0.000 0.953 366 D CB 2.245 43.078 40.800 0.055 0.000 1.476 366 D HN 0.729 nan 8.370 nan 0.000 0.585 367 I N 1.534 122.139 120.570 0.059 0.000 2.590 367 I HA 0.034 4.204 4.170 0.000 0.000 0.283 367 I C 0.406 176.552 176.117 0.048 0.000 1.154 367 I CA -0.651 60.688 61.300 0.064 0.000 1.067 367 I CB 1.992 40.035 38.000 0.073 0.000 1.243 367 I HN 0.354 nan 8.210 nan 0.000 0.451 368 S N 6.413 122.140 115.700 0.044 0.000 2.553 368 S HA 0.047 4.517 4.470 0.000 0.000 0.293 368 S C -1.277 173.337 174.600 0.024 0.000 1.296 368 S CA -0.466 57.752 58.200 0.031 0.000 1.046 368 S CB 0.112 63.329 63.200 0.029 0.000 0.810 368 S HN 0.603 nan 8.310 nan 0.000 0.505 369 P HA -0.103 nan 4.420 nan 0.000 0.230 369 P C 1.011 178.311 177.300 0.000 0.000 1.158 369 P CA 1.171 64.276 63.100 0.009 0.000 0.769 369 P CB -0.141 31.564 31.700 0.008 0.000 0.807 370 E N -0.419 119.782 120.200 0.003 0.000 2.358 370 E HA -0.018 4.332 4.350 0.000 0.000 0.195 370 E C 0.667 177.261 176.600 -0.011 0.000 1.010 370 E CA -0.044 56.352 56.400 -0.005 0.000 0.856 370 E CB -0.295 29.405 29.700 0.000 0.000 0.795 370 E HN 0.066 nan 8.360 nan 0.000 0.504 371 I N 2.930 123.500 120.570 -0.002 0.000 2.578 371 I HA 0.045 4.215 4.170 0.000 0.000 0.286 371 I C -0.226 175.866 176.117 -0.041 0.000 1.126 371 I CA 0.326 61.624 61.300 -0.003 0.000 1.380 371 I CB 0.133 38.147 38.000 0.023 0.000 1.408 371 I HN 0.027 nan 8.210 nan 0.000 0.532 372 S N 6.919 122.581 115.700 -0.062 0.000 2.536 372 S HA 0.602 5.072 4.470 0.000 0.000 0.298 372 S C -0.600 173.922 174.600 -0.130 0.000 1.083 372 S CA -0.536 57.596 58.200 -0.113 0.000 0.995 372 S CB 2.386 65.510 63.200 -0.128 0.000 1.058 372 S HN 0.401 nan 8.310 nan 0.000 0.488 373 F N 2.437 122.143 119.950 -0.408 0.000 2.458 373 F HA 0.753 5.280 4.527 0.000 0.000 0.330 373 F C -1.052 174.472 175.800 -0.460 0.000 1.082 373 F CA -1.055 56.645 58.000 -0.501 0.000 0.995 373 F CB 0.922 39.387 39.000 -0.892 0.000 1.170 373 F HN 0.293 nan 8.300 nan 0.000 0.478 374 V N 5.190 124.380 119.914 -1.207 0.000 2.448 374 V HA 0.900 5.021 4.120 0.000 0.000 0.295 374 V C 0.136 175.464 176.094 -1.276 0.000 1.025 374 V CA 0.153 61.810 62.300 -1.072 0.000 0.859 374 V CB 0.555 32.068 31.823 -0.518 0.000 0.988 374 V HN 1.285 nan 8.190 nan 0.000 0.431 375 G N 3.809 112.056 108.800 -0.922 0.000 2.346 375 G HA2 0.061 4.021 3.960 0.000 0.000 0.294 375 G HA3 0.061 4.021 3.960 0.000 0.000 0.294 375 G C -1.035 173.886 174.900 0.036 0.000 1.294 375 G CA -1.003 43.915 45.100 -0.303 0.000 0.962 375 G HN 0.460 nan 8.290 nan 0.000 0.508 376 E N 0.698 121.089 120.200 0.318 0.000 2.406 376 E HA 0.010 4.361 4.350 0.000 0.000 0.247 376 E C 1.536 178.394 176.600 0.431 0.000 1.160 376 E CA 0.274 56.875 56.400 0.335 0.000 0.950 376 E CB 1.039 30.924 29.700 0.307 0.000 0.993 376 E HN 0.686 nan 8.360 nan 0.000 0.472 377 Q N 3.423 123.411 119.800 0.314 0.000 2.173 377 Q HA -0.304 4.036 4.340 0.000 0.000 0.208 377 Q C 1.553 177.694 176.000 0.236 0.000 0.989 377 Q CA 1.983 57.923 55.803 0.228 0.000 0.872 377 Q CB 0.060 28.598 28.738 -0.333 0.000 0.909 377 Q HN 0.335 nan 8.270 nan 0.000 0.420 378 N N 0.312 119.115 118.700 0.172 0.000 2.396 378 N HA -0.138 4.602 4.740 0.000 0.000 0.180 378 N C 0.960 176.577 175.510 0.180 0.000 1.028 378 N CA 1.367 54.503 53.050 0.142 0.000 0.893 378 N CB -0.155 38.391 38.487 0.098 0.000 0.967 378 N HN 0.284 nan 8.380 nan 0.000 0.440 379 D N -0.559 120.004 120.400 0.271 0.000 2.144 379 D HA -0.151 4.490 4.640 0.000 0.000 0.199 379 D C 1.482 177.878 176.300 0.160 0.000 0.984 379 D CA 0.623 54.795 54.000 0.287 0.000 0.834 379 D CB -0.291 40.823 40.800 0.523 0.000 0.955 379 D HN 0.273 nan 8.370 nan 0.000 0.465 380 F N 1.531 121.428 119.950 -0.089 0.000 2.051 380 F HA -0.218 4.309 4.527 0.000 0.000 0.296 380 F C 2.332 178.031 175.800 -0.169 0.000 1.122 380 F CA 1.104 58.850 58.000 -0.423 0.000 1.201 380 F CB -0.466 38.143 39.000 -0.652 0.000 0.978 380 F HN -0.236 nan 8.300 nan 0.000 0.472 381 V N 0.138 120.103 119.914 0.085 0.000 2.568 381 V HA -0.297 3.823 4.120 0.000 0.000 0.253 381 V C 2.285 178.353 176.094 -0.044 0.000 1.072 381 V CA 2.204 64.510 62.300 0.010 0.000 1.084 381 V CB -0.760 31.110 31.823 0.078 0.000 0.676 381 V HN 0.433 nan 8.190 nan 0.000 0.469 382 E N -0.151 120.041 120.200 -0.013 0.000 2.076 382 E HA -0.127 4.223 4.350 0.000 0.000 0.190 382 E C 2.224 178.793 176.600 -0.051 0.000 0.979 382 E CA 1.052 57.446 56.400 -0.010 0.000 0.807 382 E CB 0.118 29.838 29.700 0.033 0.000 0.761 382 E HN 0.421 nan 8.360 nan 0.000 0.454 383 V N 1.316 121.182 119.914 -0.081 0.000 2.220 383 V HA -0.325 3.795 4.120 0.000 0.000 0.246 383 V C 2.490 178.477 176.094 -0.178 0.000 1.049 383 V CA 1.719 63.950 62.300 -0.115 0.000 1.003 383 V CB -0.465 31.302 31.823 -0.092 0.000 0.634 383 V HN 0.393 nan 8.190 nan 0.000 0.444 384 M N 0.620 120.033 119.600 -0.311 0.000 2.080 384 M HA -0.119 4.361 4.480 0.000 0.000 0.260 384 M C 2.395 178.599 176.300 -0.160 0.000 1.068 384 M CA 2.201 57.322 55.300 -0.299 0.000 1.109 384 M CB -2.208 30.115 32.600 -0.462 0.000 1.342 384 M HN 0.457 nan 8.290 nan 0.000 0.405 385 G N 0.098 108.826 108.800 -0.121 0.000 2.469 385 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 385 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 385 G C 1.514 176.389 174.900 -0.042 0.000 1.136 385 G CA 1.639 46.705 45.100 -0.057 0.000 0.759 385 G HN 0.502 nan 8.290 nan 0.000 0.562 386 N N 0.232 118.900 118.700 -0.053 0.000 2.062 386 N HA -0.111 4.629 4.740 0.000 0.000 0.191 386 N C 2.300 177.786 175.510 -0.040 0.000 1.042 386 N CA 1.722 54.751 53.050 -0.036 0.000 0.845 386 N CB -0.480 37.983 38.487 -0.040 0.000 1.024 386 N HN 0.135 nan 8.380 nan 0.000 0.424 387 V N 1.318 121.192 119.914 -0.067 0.000 2.287 387 V HA -0.227 3.893 4.120 0.000 0.000 0.248 387 V C 2.453 178.514 176.094 -0.055 0.000 1.053 387 V CA 1.554 63.816 62.300 -0.063 0.000 1.027 387 V CB -0.770 30.996 31.823 -0.095 0.000 0.646 387 V HN 0.329 nan 8.190 nan 0.000 0.447 388 L N 0.109 121.292 121.223 -0.067 0.000 2.046 388 L HA -0.195 4.145 4.340 0.000 0.000 0.208 388 L C 2.430 179.263 176.870 -0.062 0.000 1.077 388 L CA 2.064 56.866 54.840 -0.064 0.000 0.747 388 L CB -0.736 41.290 42.059 -0.056 0.000 0.896 388 L HN 0.413 nan 8.230 nan 0.000 0.432 389 D N 0.093 120.475 120.400 -0.030 0.000 2.144 389 D HA -0.208 4.432 4.640 0.000 0.000 0.199 389 D C 1.938 178.195 176.300 -0.072 0.000 0.984 389 D CA 1.312 55.307 54.000 -0.008 0.000 0.834 389 D CB 0.007 40.836 40.800 0.048 0.000 0.955 389 D HN 0.201 nan 8.370 nan 0.000 0.465 390 N N -0.739 117.941 118.700 -0.033 0.000 2.106 390 N HA -0.147 4.593 4.740 0.000 0.000 0.188 390 N C 1.807 177.327 175.510 0.017 0.000 1.029 390 N CA 1.010 54.067 53.050 0.011 0.000 0.848 390 N CB -0.091 38.447 38.487 0.084 0.000 1.007 390 N HN 0.214 nan 8.380 nan 0.000 0.423 391 A N 0.953 123.763 122.820 -0.016 0.000 1.892 391 A HA -0.196 4.124 4.320 0.000 0.000 0.218 391 A C 2.624 180.135 177.584 -0.121 0.000 1.188 391 A CA 1.329 53.348 52.037 -0.029 0.000 0.631 391 A CB -1.113 17.848 19.000 -0.066 0.000 0.822 391 A HN 0.516 nan 8.150 nan 0.000 0.447 392 C N -0.707 118.447 119.300 -0.243 0.000 2.411 392 C HA -0.107 4.354 4.460 0.000 0.000 0.279 392 C C 2.711 177.346 174.990 -0.592 0.000 1.288 392 C CA 1.445 60.182 59.018 -0.469 0.000 1.764 392 C CB -1.092 26.207 27.740 -0.733 0.000 1.974 392 C HN 0.607 nan 8.230 nan 0.000 0.498 393 K N -1.081 119.019 120.400 -0.500 0.000 2.167 393 K HA -0.042 4.278 4.320 0.000 0.000 0.203 393 K C 1.453 177.776 176.600 -0.461 0.000 1.052 393 K CA 1.349 57.336 56.287 -0.500 0.000 0.956 393 K CB -0.144 32.038 32.500 -0.530 0.000 0.735 393 K HN 0.607 nan 8.250 nan 0.000 0.451 394 Y N 0.599 120.830 120.300 -0.116 0.000 2.509 394 Y HA 0.008 4.558 4.550 0.000 0.000 0.270 394 Y C 1.595 177.456 175.900 -0.066 0.000 1.103 394 Y CA -0.675 57.382 58.100 -0.073 0.000 1.278 394 Y CB -0.164 38.259 38.460 -0.062 0.000 1.087 394 Y HN 0.112 nan 8.280 nan 0.000 0.542 395 C N 0.215 119.530 119.300 0.026 0.000 2.775 395 C HA 0.059 4.519 4.460 0.000 0.000 0.391 395 C C 1.835 176.835 174.990 0.016 0.000 1.295 395 C CA -0.983 58.041 59.018 0.010 0.000 2.119 395 C CB 0.261 27.975 27.740 -0.042 0.000 2.705 395 C HN 0.524 nan 8.230 nan 0.000 0.710 396 L N 0.975 122.223 121.223 0.043 0.000 2.221 396 L HA 0.254 4.594 4.340 0.000 0.000 0.202 396 L C 1.945 178.845 176.870 0.050 0.000 1.074 396 L CA 2.390 57.257 54.840 0.044 0.000 0.795 396 L CB -0.870 41.221 42.059 0.053 0.000 0.960 396 L HN 1.016 nan 8.230 nan 0.000 0.458 397 E N -3.343 116.908 120.200 0.085 0.000 2.436 397 E HA 0.043 4.393 4.350 0.000 0.000 0.167 397 E C -0.471 176.258 176.600 0.215 0.000 0.898 397 E CA -0.303 56.161 56.400 0.107 0.000 1.354 397 E CB -0.489 29.262 29.700 0.084 0.000 1.442 397 E HN 0.070 nan 8.360 nan 0.000 0.671 398 F N 1.748 121.693 119.950 -0.008 0.000 2.557 398 F HA 0.585 5.112 4.527 0.000 0.000 0.316 398 F C -1.494 174.302 175.800 -0.007 0.000 1.141 398 F CA -1.218 56.779 58.000 -0.004 0.000 0.922 398 F CB 2.078 41.079 39.000 0.002 0.000 1.194 398 F HN -0.129 nan 8.300 nan 0.000 0.443 399 V N 4.743 124.308 119.914 -0.582 0.000 2.531 399 V HA 0.505 4.625 4.120 0.000 0.000 0.301 399 V C -1.050 174.572 176.094 -0.786 0.000 1.034 399 V CA -0.664 61.330 62.300 -0.509 0.000 0.865 399 V CB 1.803 33.476 31.823 -0.251 0.000 0.995 399 V HN 0.673 nan 8.190 nan 0.000 0.424 400 E N 4.133 123.965 120.200 -0.613 0.000 2.222 400 E HA 0.709 5.059 4.350 0.000 0.000 0.267 400 E C -1.387 175.117 176.600 -0.160 0.000 0.884 400 E CA -0.371 55.767 56.400 -0.435 0.000 0.764 400 E CB 1.652 31.131 29.700 -0.369 0.000 1.169 400 E HN 0.597 nan 8.360 nan 0.000 0.413 401 I N 2.765 123.291 120.570 -0.073 0.000 2.474 401 I HA 0.599 4.769 4.170 0.000 0.000 0.294 401 I C -0.363 175.798 176.117 0.074 0.000 1.005 401 I CA -0.732 60.574 61.300 0.010 0.000 1.113 401 I CB 1.910 39.910 38.000 0.001 0.000 1.289 401 I HN 0.538 nan 8.210 nan 0.000 0.436 402 S N 3.249 119.045 115.700 0.159 0.000 2.705 402 S HA 0.993 5.463 4.470 0.000 0.000 0.280 402 S C -0.862 173.937 174.600 0.332 0.000 1.174 402 S CA -0.880 57.450 58.200 0.216 0.000 0.823 402 S CB 2.359 65.677 63.200 0.197 0.000 1.162 402 S HN 0.991 nan 8.310 nan 0.000 0.487 403 A N 0.215 123.239 122.820 0.340 0.000 2.586 403 A HA 0.889 5.209 4.320 0.000 0.000 0.291 403 A C -1.409 176.358 177.584 0.304 0.000 1.062 403 A CA -0.896 51.322 52.037 0.303 0.000 0.666 403 A CB 1.325 20.411 19.000 0.143 0.000 1.281 403 A HN 0.755 nan 8.150 nan 0.000 0.421 404 R N -0.379 120.289 120.500 0.279 0.000 2.752 404 R HA 0.591 4.931 4.340 0.000 0.000 0.271 404 R C -1.543 174.868 176.300 0.185 0.000 1.026 404 R CA -0.680 55.543 56.100 0.205 0.000 0.901 404 R CB 2.175 32.598 30.300 0.205 0.000 1.243 404 R HN 0.824 nan 8.270 nan 0.000 0.463 405 Q N 0.494 120.378 119.800 0.141 0.000 2.347 405 Q HA 0.383 4.723 4.340 0.000 0.000 0.271 405 Q C -0.563 175.530 176.000 0.156 0.000 1.064 405 Q CA -0.689 55.220 55.803 0.176 0.000 0.800 405 Q CB 2.969 31.773 28.738 0.109 0.000 1.304 405 Q HN 0.768 nan 8.270 nan 0.000 0.438 406 T N -3.041 111.661 114.554 0.248 0.000 2.864 406 T HA 0.187 4.537 4.350 0.000 0.000 0.276 406 T C 0.897 175.725 174.700 0.213 0.000 1.006 406 T CA -0.203 62.030 62.100 0.221 0.000 0.970 406 T CB 0.529 69.589 68.868 0.319 0.000 1.420 406 T HN 0.663 nan 8.240 nan 0.000 0.601 407 D N -0.305 120.229 120.400 0.223 0.000 2.097 407 D HA -0.137 4.503 4.640 0.000 0.000 0.197 407 D C 1.140 177.600 176.300 0.267 0.000 0.984 407 D CA 1.253 55.377 54.000 0.207 0.000 0.826 407 D CB -0.448 40.473 40.800 0.202 0.000 0.973 407 D HN 0.562 nan 8.370 nan 0.000 0.460 408 D N -0.940 119.666 120.400 0.344 0.000 2.433 408 D HA 0.053 4.693 4.640 0.000 0.000 0.211 408 D C -0.532 175.677 176.300 -0.152 0.000 1.114 408 D CA -0.095 54.029 54.000 0.206 0.000 0.837 408 D CB 0.380 41.201 40.800 0.036 0.000 0.984 408 D HN 0.242 nan 8.370 nan 0.000 0.505 409 H N -0.801 118.380 119.070 0.185 0.000 2.865 409 H HA 0.568 5.124 4.556 0.000 0.000 0.372 409 H C -1.005 174.441 175.328 0.197 0.000 1.173 409 H CA -0.802 55.341 56.048 0.158 0.000 1.147 409 H CB 1.914 31.717 29.762 0.068 0.000 1.805 409 H HN -0.138 nan 8.280 nan 0.000 0.553 410 L N 2.198 123.597 121.223 0.295 0.000 2.342 410 L HA 0.351 4.691 4.340 0.000 0.000 0.276 410 L C -1.126 175.861 176.870 0.196 0.000 0.997 410 L CA -0.152 54.850 54.840 0.270 0.000 0.838 410 L CB 0.467 42.653 42.059 0.211 0.000 1.224 410 L HN 0.680 nan 8.230 nan 0.000 0.416 411 H N 6.235 125.332 119.070 0.046 0.000 2.463 411 H HA 0.562 5.118 4.556 0.000 0.000 0.332 411 H C -0.804 174.256 175.328 -0.446 0.000 1.127 411 H CA -0.835 55.085 56.048 -0.213 0.000 1.238 411 H CB 2.093 31.714 29.762 -0.234 0.000 1.478 411 H HN 0.393 nan 8.280 nan 0.000 0.499 412 I N 3.823 124.073 120.570 -0.534 0.000 2.534 412 I HA 0.194 4.364 4.170 0.000 0.000 0.288 412 I C -0.772 174.977 176.117 -0.615 0.000 1.077 412 I CA -0.551 60.488 61.300 -0.435 0.000 1.051 412 I CB 1.298 39.229 38.000 -0.115 0.000 1.234 412 I HN 0.416 nan 8.210 nan 0.000 0.425 413 F N 5.069 125.052 119.950 0.055 0.000 2.443 413 F HA 0.646 5.173 4.527 0.000 0.000 0.335 413 F C 0.264 176.055 175.800 -0.016 0.000 1.104 413 F CA -1.085 56.927 58.000 0.020 0.000 1.013 413 F CB 1.900 40.914 39.000 0.024 0.000 1.136 413 F HN -0.010 nan 8.300 nan 0.000 0.470 414 V N 2.639 122.624 119.914 0.119 0.000 2.447 414 V HA 0.365 4.485 4.120 0.000 0.000 0.292 414 V C -0.637 175.463 176.094 0.010 0.000 1.021 414 V CA -0.796 61.516 62.300 0.022 0.000 0.850 414 V CB 1.468 33.275 31.823 -0.026 0.000 1.005 414 V HN 0.770 nan 8.190 nan 0.000 0.426 415 E N 3.105 123.286 120.200 -0.031 0.000 2.256 415 E HA 0.691 5.041 4.350 0.000 0.000 0.267 415 E C -1.301 175.243 176.600 -0.093 0.000 0.892 415 E CA -0.749 55.628 56.400 -0.039 0.000 0.775 415 E CB 2.766 32.455 29.700 -0.018 0.000 1.207 415 E HN 0.934 nan 8.360 nan 0.000 0.420 416 D N -0.571 119.800 120.400 -0.048 0.000 2.744 416 D HA 0.203 4.843 4.640 0.000 0.000 0.304 416 D C -0.971 175.344 176.300 0.025 0.000 1.179 416 D CA -0.726 53.251 54.000 -0.039 0.000 1.024 416 D CB 0.897 41.678 40.800 -0.033 0.000 1.453 416 D HN 0.310 nan 8.370 nan 0.000 0.529 417 D N -0.677 119.757 120.400 0.057 0.000 2.980 417 D HA 0.294 4.934 4.640 0.000 0.000 0.333 417 D C 0.490 176.824 176.300 0.056 0.000 1.356 417 D CA -0.587 53.456 54.000 0.072 0.000 0.847 417 D CB 0.244 41.114 40.800 0.116 0.000 1.122 417 D HN 0.465 nan 8.370 nan 0.000 0.475 418 G N 1.628 110.456 108.800 0.046 0.000 2.630 418 G HA2 0.300 4.260 3.960 0.000 0.000 0.223 418 G HA3 0.300 4.260 3.960 0.000 0.000 0.223 418 G C -1.058 173.862 174.900 0.033 0.000 1.434 418 G CA -0.632 44.502 45.100 0.056 0.000 1.057 418 G HN 0.011 nan 8.290 nan 0.000 0.570 419 P HA 0.134 nan 4.420 nan 0.000 0.214 419 P C 0.848 178.134 177.300 -0.024 0.000 1.162 419 P CA 1.831 64.934 63.100 0.005 0.000 0.879 419 P CB -0.000 31.702 31.700 0.004 0.000 0.786 420 G N -0.404 108.358 108.800 -0.064 0.000 2.484 420 G HA2 -0.003 3.957 3.960 0.000 0.000 0.685 420 G HA3 -0.003 3.957 3.960 0.000 0.000 0.685 420 G C -0.776 174.026 174.900 -0.162 0.000 1.294 420 G CA -0.797 44.246 45.100 -0.096 0.000 0.879 420 G HN 0.093 nan 8.290 nan 0.000 0.646 421 I N 1.887 122.324 120.570 -0.221 0.000 2.932 421 I HA 0.076 4.247 4.170 0.000 0.000 0.295 421 I C 0.034 175.909 176.117 -0.404 0.000 1.227 421 I CA -1.038 60.073 61.300 -0.315 0.000 1.429 421 I CB 0.559 38.343 38.000 -0.361 0.000 1.339 421 I HN 0.523 nan 8.210 nan 0.000 0.589 422 P HA 0.007 nan 4.420 nan 0.000 0.245 422 P C -0.116 177.129 177.300 -0.091 0.000 1.203 422 P CA 0.405 63.405 63.100 -0.167 0.000 0.792 422 P CB 0.450 32.096 31.700 -0.091 0.000 0.997 447 L N 1.215 122.441 121.223 0.004 0.000 2.818 447 L HA 0.294 4.635 4.340 0.000 0.000 0.243 447 L C 2.535 179.393 176.870 -0.021 0.000 1.185 447 L CA 0.485 55.317 54.840 -0.014 0.000 0.988 447 L CB 0.301 42.342 42.059 -0.029 0.000 1.292 447 L HN 0.748 nan 8.230 nan 0.000 0.519 448 A N 0.577 123.391 122.820 -0.011 0.000 1.881 448 A HA -0.245 4.075 4.320 0.000 0.000 0.219 448 A C 2.224 179.801 177.584 -0.011 0.000 1.215 448 A CA 2.580 54.611 52.037 -0.010 0.000 0.648 448 A CB -0.794 18.204 19.000 -0.002 0.000 0.832 448 A HN 0.178 nan 8.150 nan 0.000 0.455 449 V N -0.334 119.576 119.914 -0.007 0.000 2.233 449 V HA -0.277 3.843 4.120 0.000 0.000 0.247 449 V C 3.093 179.180 176.094 -0.012 0.000 1.050 449 V CA 2.327 64.625 62.300 -0.003 0.000 1.010 449 V CB -1.507 30.317 31.823 0.002 0.000 0.637 449 V HN 0.707 nan 8.190 nan 0.000 0.444 450 A N -0.424 122.377 122.820 -0.031 0.000 1.927 450 A HA -0.316 4.004 4.320 0.000 0.000 0.220 450 A C 2.375 179.913 177.584 -0.076 0.000 1.185 450 A CA 2.380 54.379 52.037 -0.062 0.000 0.639 450 A CB -0.630 18.317 19.000 -0.088 0.000 0.820 450 A HN 0.516 nan 8.150 nan 0.000 0.451 451 R N -0.631 119.832 120.500 -0.061 0.000 2.081 451 R HA -0.144 4.197 4.340 0.000 0.000 0.235 451 R C 2.239 178.516 176.300 -0.038 0.000 1.131 451 R CA 1.706 57.769 56.100 -0.061 0.000 0.960 451 R CB -0.285 29.987 30.300 -0.046 0.000 0.856 451 R HN 0.738 nan 8.270 nan 0.000 0.436 452 E N 0.289 120.481 120.200 -0.015 0.000 2.031 452 E HA -0.204 4.146 4.350 0.000 0.000 0.193 452 E C 2.039 178.658 176.600 0.031 0.000 0.994 452 E CA 1.441 57.845 56.400 0.005 0.000 0.800 452 E CB -0.158 29.549 29.700 0.012 0.000 0.752 452 E HN 0.343 nan 8.360 nan 0.000 0.447 453 I N 0.840 121.444 120.570 0.055 0.000 2.226 453 I HA -0.255 3.915 4.170 0.000 0.000 0.245 453 I C 2.834 179.069 176.117 0.198 0.000 1.100 453 I CA 1.305 62.697 61.300 0.153 0.000 1.374 453 I CB -0.548 37.562 38.000 0.182 0.000 1.057 453 I HN 0.192 nan 8.210 nan 0.000 0.413 454 T N 0.148 114.698 114.554 -0.006 0.000 2.708 454 T HA -0.264 4.086 4.350 0.000 0.000 0.266 454 T C 1.879 176.569 174.700 -0.017 0.000 1.037 454 T CA 1.959 63.958 62.100 -0.169 0.000 1.146 454 T CB -0.246 68.385 68.868 -0.396 0.000 0.865 454 T HN 0.432 nan 8.240 nan 0.000 0.435 455 E N 0.100 120.290 120.200 -0.017 0.000 2.086 455 E HA -0.271 4.079 4.350 0.000 0.000 0.200 455 E C 2.314 178.935 176.600 0.036 0.000 1.012 455 E CA 1.663 58.064 56.400 0.002 0.000 0.812 455 E CB -0.222 29.474 29.700 -0.006 0.000 0.743 455 E HN 0.668 nan 8.360 nan 0.000 0.453 456 Q N -0.969 118.863 119.800 0.052 0.000 2.181 456 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 456 Q C 1.022 177.005 176.000 -0.028 0.000 0.980 456 Q CA 1.282 57.085 55.803 0.000 0.000 0.862 456 Q CB -0.057 28.665 28.738 -0.028 0.000 0.905 456 Q HN 0.439 nan 8.270 nan 0.000 0.429 457 Y N -0.703 119.636 120.300 0.064 0.000 2.496 457 Y HA 0.261 4.811 4.550 0.000 0.000 0.313 457 Y C 0.786 176.724 175.900 0.063 0.000 1.184 457 Y CA 0.179 58.349 58.100 0.117 0.000 1.275 457 Y CB 0.082 38.704 38.460 0.269 0.000 1.103 457 Y HN 0.101 nan 8.280 nan 0.000 0.513 458 A N -0.469 122.425 122.820 0.123 0.000 2.860 458 A HA -0.152 4.168 4.320 0.000 0.000 0.267 458 A C 0.984 178.619 177.584 0.084 0.000 1.421 458 A CA 0.864 52.949 52.037 0.080 0.000 0.831 458 A CB -1.745 17.296 19.000 0.068 0.000 1.041 458 A HN 0.595 nan 8.150 nan 0.000 0.623 459 G N -1.880 106.952 108.800 0.054 0.000 3.013 459 G HA2 0.793 4.753 3.960 0.000 0.000 0.278 459 G HA3 0.793 4.753 3.960 0.000 0.000 0.278 459 G C -0.632 174.221 174.900 -0.079 0.000 1.353 459 G CA 0.166 45.254 45.100 -0.020 0.000 1.043 459 G HN 1.411 nan 8.290 nan 0.000 0.523 460 Q N -1.960 117.761 119.800 -0.132 0.000 2.707 460 Q HA 0.675 5.015 4.340 0.000 0.000 0.307 460 Q C -1.722 174.180 176.000 -0.164 0.000 0.934 460 Q CA -0.953 54.777 55.803 -0.121 0.000 0.753 460 Q CB 2.012 30.712 28.738 -0.063 0.000 1.478 460 Q HN 0.423 nan 8.270 nan 0.000 0.458 461 I N 1.598 122.092 120.570 -0.126 0.000 2.410 461 I HA 0.437 4.607 4.170 0.000 0.000 0.286 461 I C -0.873 175.202 176.117 -0.071 0.000 1.009 461 I CA -0.797 60.430 61.300 -0.122 0.000 1.111 461 I CB 1.597 39.521 38.000 -0.127 0.000 1.262 461 I HN 0.508 nan 8.210 nan 0.000 0.443 462 I N 5.392 125.933 120.570 -0.048 0.000 2.412 462 I HA 0.599 4.769 4.170 0.000 0.000 0.296 462 I C 0.349 176.461 176.117 -0.007 0.000 0.987 462 I CA -0.370 60.921 61.300 -0.015 0.000 1.180 462 I CB 1.848 39.857 38.000 0.016 0.000 1.340 462 I HN 0.580 nan 8.210 nan 0.000 0.455 463 A N 4.662 127.473 122.820 -0.016 0.000 2.311 463 A HA 0.946 5.266 4.320 0.000 0.000 0.334 463 A C -0.261 177.315 177.584 -0.012 0.000 1.139 463 A CA -0.219 51.801 52.037 -0.027 0.000 0.830 463 A CB 1.335 20.299 19.000 -0.059 0.000 1.234 463 A HN 0.830 nan 8.150 nan 0.000 0.483 464 S N -0.002 115.687 115.700 -0.019 0.000 2.683 464 S HA 0.367 4.838 4.470 0.000 0.000 0.264 464 S C -1.873 172.718 174.600 -0.015 0.000 1.066 464 S CA -0.964 57.235 58.200 -0.002 0.000 0.846 464 S CB 0.441 63.660 63.200 0.031 0.000 1.114 464 S HN 0.607 nan 8.310 nan 0.000 0.476 465 D N 1.461 121.867 120.400 0.010 0.000 2.253 465 D HA 0.602 5.242 4.640 0.000 0.000 0.249 465 D C -0.067 176.240 176.300 0.012 0.000 1.049 465 D CA 0.042 54.046 54.000 0.007 0.000 0.929 465 D CB 1.795 42.621 40.800 0.044 0.000 1.176 465 D HN 0.719 nan 8.370 nan 0.000 0.437 466 S N 0.447 116.152 115.700 0.008 0.000 2.566 466 S HA 0.307 4.777 4.470 0.000 0.000 0.298 466 S C 1.126 175.737 174.600 0.019 0.000 1.083 466 S CA -0.830 57.376 58.200 0.010 0.000 0.978 466 S CB 1.260 64.466 63.200 0.009 0.000 1.073 466 S HN 0.411 nan 8.310 nan 0.000 0.491 467 L N 1.380 122.614 121.223 0.018 0.000 2.261 467 L HA -0.060 4.280 4.340 0.000 0.000 0.216 467 L C 1.837 178.732 176.870 0.042 0.000 1.114 467 L CA 0.981 55.836 54.840 0.025 0.000 0.777 467 L CB -0.691 41.380 42.059 0.020 0.000 0.910 467 L HN 0.699 nan 8.230 nan 0.000 0.440 468 L N -0.371 120.887 121.223 0.058 0.000 2.622 468 L HA -0.020 4.320 4.340 0.000 0.000 0.233 468 L C 1.782 178.692 176.870 0.067 0.000 1.156 468 L CA 0.735 55.629 54.840 0.091 0.000 0.866 468 L CB -0.626 41.509 42.059 0.127 0.000 0.980 468 L HN 0.552 nan 8.230 nan 0.000 0.448 469 G N -0.801 108.024 108.800 0.042 0.000 2.317 469 G HA2 -0.256 3.704 3.960 0.000 0.000 0.227 469 G HA3 -0.256 3.704 3.960 0.000 0.000 0.227 469 G C 0.666 175.578 174.900 0.019 0.000 1.042 469 G CA -0.042 45.077 45.100 0.032 0.000 0.623 469 G HN 0.497 nan 8.290 nan 0.000 0.509 470 G N 0.419 109.230 108.800 0.018 0.000 2.829 470 G HA2 0.749 4.709 3.960 0.000 0.000 0.173 470 G HA3 0.749 4.709 3.960 0.000 0.000 0.173 470 G C 0.478 175.363 174.900 -0.024 0.000 1.476 470 G CA 0.627 45.725 45.100 -0.003 0.000 1.072 470 G HN 1.587 nan 8.290 nan 0.000 0.577 471 A N -0.779 122.018 122.820 -0.039 0.000 2.295 471 A HA 0.714 5.034 4.320 0.000 0.000 0.318 471 A C 0.175 177.745 177.584 -0.022 0.000 1.134 471 A CA -0.589 51.417 52.037 -0.051 0.000 0.827 471 A CB 0.900 19.847 19.000 -0.088 0.000 1.136 471 A HN 0.430 nan 8.150 nan 0.000 0.493 472 R N 3.243 123.737 120.500 -0.009 0.000 2.312 472 R HA 0.331 4.672 4.340 0.000 0.000 0.310 472 R C -1.159 175.166 176.300 0.042 0.000 1.064 472 R CA -0.421 55.695 56.100 0.026 0.000 0.983 472 R CB 0.421 30.740 30.300 0.031 0.000 1.139 472 R HN 0.768 nan 8.270 nan 0.000 0.536 473 M N 2.604 122.227 119.600 0.037 0.000 2.216 473 M HA 0.260 4.741 4.480 0.000 0.000 0.356 473 M C -0.015 176.324 176.300 0.065 0.000 1.205 473 M CA -0.046 55.266 55.300 0.020 0.000 1.122 473 M CB 1.205 33.793 32.600 -0.020 0.000 1.571 473 M HN 0.434 nan 8.290 nan 0.000 0.464 474 E N 2.658 122.886 120.200 0.047 0.000 2.185 474 E HA 0.509 4.859 4.350 0.000 0.000 0.261 474 E C -1.682 174.853 176.600 -0.108 0.000 0.879 474 E CA -0.533 55.880 56.400 0.022 0.000 0.756 474 E CB 1.620 31.432 29.700 0.188 0.000 1.152 474 E HN 0.472 nan 8.360 nan 0.000 0.416 475 V N 4.786 124.578 119.914 -0.203 0.000 2.439 475 V HA 0.361 4.481 4.120 0.000 0.000 0.282 475 V C -0.218 175.710 176.094 -0.277 0.000 1.039 475 V CA -0.609 61.543 62.300 -0.246 0.000 0.913 475 V CB 1.491 33.180 31.823 -0.224 0.000 0.983 475 V HN 0.507 nan 8.190 nan 0.000 0.460 476 V N 5.103 124.809 119.914 -0.346 0.000 2.604 476 V HA 0.577 4.697 4.120 0.000 0.000 0.305 476 V C -0.847 175.042 176.094 -0.341 0.000 1.043 476 V CA -0.625 61.486 62.300 -0.314 0.000 0.888 476 V CB 1.839 33.477 31.823 -0.310 0.000 0.995 476 V HN 0.650 nan 8.190 nan 0.000 0.429 477 F N 1.644 121.546 119.950 -0.080 0.000 2.495 477 F HA 0.816 5.343 4.527 0.000 0.000 0.327 477 F C 0.844 176.676 175.800 0.053 0.000 1.103 477 F CA -0.247 57.760 58.000 0.012 0.000 0.949 477 F CB 2.200 41.212 39.000 0.019 0.000 1.142 477 F HN 0.647 nan 8.300 nan 0.000 0.457 478 G N 0.629 109.577 108.800 0.247 0.000 2.795 478 G HA2 0.549 4.509 3.960 0.000 0.000 0.267 478 G HA3 0.549 4.509 3.960 0.000 0.000 0.267 478 G C -0.760 174.233 174.900 0.155 0.000 1.362 478 G CA -1.163 43.962 45.100 0.041 0.000 1.048 478 G HN 0.645 nan 8.290 nan 0.000 0.547 479 R N -0.324 120.215 120.500 0.065 0.000 2.557 479 R HA -0.120 4.220 4.340 0.000 0.000 0.289 479 R C -0.309 176.093 176.300 0.170 0.000 1.001 479 R CA 0.345 56.523 56.100 0.129 0.000 0.869 479 R CB -0.565 29.817 30.300 0.137 0.000 2.320 479 R HN 0.495 nan 8.270 nan 0.000 0.517 480 Q N 1.549 121.481 119.800 0.219 0.000 2.157 480 Q HA 0.170 4.510 4.340 0.000 0.000 0.229 480 Q C 0.068 175.981 176.000 -0.144 0.000 0.827 480 Q CA 0.396 56.199 55.803 -0.000 0.000 1.055 480 Q CB 0.702 29.366 28.738 -0.123 0.000 1.157 480 Q HN 0.695 nan 8.270 nan 0.000 0.482 481 H N 0.000 119.039 119.070 -0.051 0.000 2.539 481 H HA 0.000 4.556 4.556 0.000 0.000 0.296 481 H CA 0.000 56.017 56.048 -0.051 0.000 1.023 481 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 481 H HN 0.000 nan 8.280 nan 0.000 0.496