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 2oj5_1_C DATA FIRST_RESID 293 DATA SEQUENCE SPNLRYPIAD VSGGIGMSPN YRFRQSMWIG IVSYSGSGLN WRVQVNSDIF DATA SEQUENCE IVDDYIHICL PAFDGFSIAD GGDLSLNFVT GLLPPLLTGD TEPAFHNDVV DATA SEQUENCE TYGAQTVAIG LSSGGTPQYM SKNLWVEQWQ DGVLRLRVEG GGSITHSNSK DATA SEQUENCE WPAMTVSYPR SF 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 293 S HA 0.000 nan 4.470 nan 0.000 0.327 293 S C 0.000 174.606 174.600 0.011 0.000 1.055 293 S CA 0.000 58.206 58.200 0.011 0.000 1.107 293 S CB 0.000 63.204 63.200 0.006 0.000 0.593 294 P HA 0.131 nan 4.420 nan 0.000 0.234 294 P C 0.219 177.522 177.300 0.006 0.000 1.167 294 P CA 0.659 63.763 63.100 0.008 0.000 0.763 294 P CB -0.013 31.690 31.700 0.006 0.000 0.835 295 N N -0.802 117.900 118.700 0.004 0.000 2.235 295 N HA 0.189 4.926 4.740 -0.004 0.000 0.231 295 N C -0.090 175.418 175.510 -0.003 0.000 1.177 295 N CA 0.128 53.179 53.050 0.001 0.000 0.874 295 N CB 0.821 39.308 38.487 -0.001 0.000 1.097 295 N HN 0.214 nan 8.380 nan 0.000 0.518 296 L N 0.577 121.800 121.223 0.001 0.000 2.341 296 L HA 0.582 4.920 4.340 -0.004 0.000 0.267 296 L C -0.141 176.734 176.870 0.007 0.000 1.009 296 L CA -0.920 53.918 54.840 -0.004 0.000 0.819 296 L CB 1.959 44.015 42.059 -0.004 0.000 1.323 296 L HN -0.243 nan 8.230 nan 0.000 0.425 297 R N 1.572 122.070 120.500 -0.004 0.000 2.502 297 R HA 0.252 4.589 4.340 -0.004 0.000 0.300 297 R C -1.091 175.217 176.300 0.014 0.000 0.984 297 R CA -0.923 55.189 56.100 0.021 0.000 0.882 297 R CB 1.745 32.051 30.300 0.010 0.000 1.180 297 R HN 0.479 nan 8.270 nan 0.000 0.444 298 Y N 5.567 125.833 120.300 -0.057 0.000 3.032 298 Y HA -0.108 4.443 4.550 0.002 0.000 0.344 298 Y C -0.759 175.057 175.900 -0.141 0.000 1.273 298 Y CA -0.111 57.942 58.100 -0.078 0.000 1.588 298 Y CB 0.628 39.068 38.460 -0.032 0.000 1.209 298 Y HN 0.482 nan 8.280 nan 0.000 0.597 299 P HA -0.018 nan 4.420 nan 0.000 0.241 299 P C -0.224 176.730 177.300 -0.576 0.000 1.191 299 P CA 0.551 62.919 63.100 -1.220 0.000 0.771 299 P CB 0.136 30.878 31.700 -1.596 0.000 0.929 300 I N 1.127 121.490 120.570 -0.346 0.000 2.588 300 I HA 0.376 4.544 4.170 -0.004 0.000 0.283 300 I C 0.833 176.899 176.117 -0.085 0.000 1.119 300 I CA -0.885 60.302 61.300 -0.188 0.000 1.419 300 I CB 0.027 37.943 38.000 -0.139 0.000 1.394 300 I HN -0.015 nan 8.210 nan 0.000 0.562 301 A N 4.519 127.310 122.820 -0.049 0.000 2.612 301 A HA 0.416 4.734 4.320 -0.004 0.000 0.293 301 A C -1.042 176.545 177.584 0.005 0.000 1.075 301 A CA -0.756 51.283 52.037 0.005 0.000 0.680 301 A CB 1.018 20.045 19.000 0.044 0.000 1.279 301 A HN 0.579 nan 8.150 nan 0.000 0.411 302 D N 0.639 121.049 120.400 0.017 0.000 2.382 302 D HA 0.375 5.013 4.640 -0.004 0.000 0.259 302 D C -0.663 175.648 176.300 0.018 0.000 1.224 302 D CA 0.844 54.852 54.000 0.014 0.000 0.894 302 D CB 0.492 41.301 40.800 0.016 0.000 1.127 302 D HN 0.259 nan 8.370 nan 0.000 0.487 303 V N 4.063 123.984 119.914 0.012 0.000 2.326 303 V HA 0.183 4.300 4.120 -0.004 0.000 0.281 303 V C 0.202 176.304 176.094 0.013 0.000 1.015 303 V CA -0.452 61.858 62.300 0.016 0.000 0.823 303 V CB 0.845 32.676 31.823 0.014 0.000 1.009 303 V HN 0.875 nan 8.190 nan 0.000 0.436 304 S N 3.184 118.893 115.700 0.015 0.000 3.378 304 S HA -0.160 4.307 4.470 -0.004 0.000 0.365 304 S C 1.231 175.836 174.600 0.009 0.000 0.951 304 S CA 1.127 59.335 58.200 0.012 0.000 1.274 304 S CB -1.619 61.588 63.200 0.011 0.000 0.915 304 S HN 2.686 nan 8.310 nan 0.000 0.513 305 G N -1.000 107.805 108.800 0.009 0.000 2.159 305 G HA2 0.162 4.119 3.960 -0.004 0.000 0.256 305 G HA3 0.162 4.119 3.960 -0.004 0.000 0.256 305 G C 0.877 175.779 174.900 0.004 0.000 0.977 305 G CA 0.437 45.541 45.100 0.006 0.000 0.652 305 G HN 2.209 nan 8.290 nan 0.000 0.531 306 G N -1.194 107.608 108.800 0.003 0.000 2.949 306 G HA2 0.667 4.625 3.960 -0.004 0.000 0.285 306 G HA3 0.667 4.625 3.960 -0.004 0.000 0.285 306 G C -0.483 174.415 174.900 -0.003 0.000 1.395 306 G CA -0.960 44.140 45.100 -0.001 0.000 0.901 306 G HN 0.615 nan 8.290 nan 0.000 0.519 307 I N 1.595 122.160 120.570 -0.008 0.000 2.322 307 I HA 0.477 4.645 4.170 -0.004 0.000 0.292 307 I C 0.947 177.052 176.117 -0.019 0.000 1.060 307 I CA 0.125 61.416 61.300 -0.016 0.000 1.309 307 I CB 0.713 38.701 38.000 -0.020 0.000 1.415 307 I HN 0.567 nan 8.210 nan 0.000 0.492 308 G N 5.828 114.615 108.800 -0.022 0.000 3.135 308 G HA2 0.630 4.588 3.960 -0.004 0.000 0.278 308 G HA3 0.630 4.588 3.960 -0.004 0.000 0.278 308 G C -1.275 173.597 174.900 -0.048 0.000 1.302 308 G CA -0.785 44.301 45.100 -0.025 0.000 0.880 308 G HN 0.444 nan 8.290 nan 0.000 0.574 309 M N 1.470 121.047 119.600 -0.038 0.000 2.205 309 M HA 0.489 4.967 4.480 -0.004 0.000 0.344 309 M C 0.431 176.725 176.300 -0.010 0.000 1.085 309 M CA -0.525 54.736 55.300 -0.065 0.000 1.001 309 M CB 1.540 34.122 32.600 -0.030 0.000 1.626 309 M HN 0.534 nan 8.290 nan 0.000 0.442 310 S N 6.760 122.438 115.700 -0.036 0.000 2.629 310 S HA 0.103 4.571 4.470 -0.004 0.000 0.302 310 S C -1.521 173.163 174.600 0.140 0.000 1.244 310 S CA -1.009 57.232 58.200 0.068 0.000 1.098 310 S CB 0.436 63.706 63.200 0.117 0.000 0.858 310 S HN 0.622 nan 8.310 nan 0.000 0.502 311 P HA -0.167 nan 4.420 nan 0.000 0.216 311 P C 1.214 178.624 177.300 0.184 0.000 1.150 311 P CA 1.327 64.515 63.100 0.147 0.000 0.843 311 P CB -0.085 31.686 31.700 0.120 0.000 0.787 312 N N -0.776 118.044 118.700 0.201 0.000 2.166 312 N HA -0.223 4.515 4.740 -0.004 0.000 0.186 312 N C 1.865 177.518 175.510 0.239 0.000 1.019 312 N CA 0.963 54.135 53.050 0.203 0.000 0.856 312 N CB -0.954 37.662 38.487 0.214 0.000 0.993 312 N HN 0.097 nan 8.380 nan 0.000 0.426 313 Y N 0.835 121.221 120.300 0.143 0.000 2.200 313 Y HA -0.018 4.526 4.550 -0.009 0.000 0.290 313 Y C 2.046 177.979 175.900 0.054 0.000 1.137 313 Y CA 1.464 59.591 58.100 0.045 0.000 1.163 313 Y CB -0.087 38.232 38.460 -0.234 0.000 0.988 313 Y HN 0.019 nan 8.280 nan 0.000 0.518 314 R N -1.202 119.364 120.500 0.109 0.000 2.092 314 R HA -0.025 4.313 4.340 -0.004 0.000 0.231 314 R C -0.569 175.812 176.300 0.135 0.000 1.119 314 R CA 1.161 57.296 56.100 0.057 0.000 0.970 314 R CB -0.117 30.271 30.300 0.146 0.000 0.864 314 R HN 0.284 nan 8.270 nan 0.000 0.440 315 F N 0.347 120.296 119.950 -0.001 0.000 2.651 315 F HA 0.363 4.888 4.527 -0.005 0.000 0.329 315 F C -1.384 174.455 175.800 0.065 0.000 1.186 315 F CA -1.020 56.997 58.000 0.029 0.000 1.046 315 F CB 1.309 40.328 39.000 0.031 0.000 1.296 315 F HN -0.316 nan 8.300 nan 0.000 0.497 316 R N 5.345 125.497 120.500 -0.580 0.000 2.575 316 R HA 0.433 4.771 4.340 -0.004 0.000 0.293 316 R C -1.698 174.195 176.300 -0.679 0.000 0.983 316 R CA -0.563 55.239 56.100 -0.497 0.000 0.887 316 R CB 2.049 32.224 30.300 -0.208 0.000 1.184 316 R HN 0.839 nan 8.270 nan 0.000 0.445 317 Q N 2.838 122.300 119.800 -0.564 0.000 2.309 317 Q HA 0.507 4.845 4.340 -0.004 0.000 0.264 317 Q C -1.492 174.339 176.000 -0.281 0.000 1.008 317 Q CA -0.375 55.176 55.803 -0.420 0.000 0.853 317 Q CB 2.196 30.831 28.738 -0.170 0.000 1.314 317 Q HN 0.650 nan 8.270 nan 0.000 0.448 318 S N 2.869 118.371 115.700 -0.329 0.000 2.929 318 S HA 0.773 5.241 4.470 -0.004 0.000 0.311 318 S C -1.722 172.759 174.600 -0.199 0.000 1.213 318 S CA -0.744 57.334 58.200 -0.204 0.000 0.908 318 S CB 1.551 64.652 63.200 -0.164 0.000 1.287 318 S HN 0.746 nan 8.310 nan 0.000 0.594 319 M N 1.160 120.710 119.600 -0.083 0.000 2.471 319 M HA 0.506 4.984 4.480 -0.004 0.000 0.284 319 M C -2.676 173.710 176.300 0.143 0.000 1.203 319 M CA -0.433 54.865 55.300 -0.003 0.000 0.915 319 M CB 1.898 34.491 32.600 -0.013 0.000 1.734 319 M HN 0.773 nan 8.290 nan 0.000 0.485 320 W N 6.298 127.592 121.300 -0.009 0.000 2.619 320 W HA 0.696 5.354 4.660 -0.004 0.000 0.327 320 W C -2.210 174.343 176.519 0.057 0.000 1.027 320 W CA -0.678 56.705 57.345 0.062 0.000 1.233 320 W CB 0.982 30.551 29.460 0.183 0.000 1.370 320 W HN 0.481 nan 8.180 nan 0.000 0.453 321 I N 7.859 128.213 120.570 -0.359 0.000 2.359 321 I HA 0.714 4.882 4.170 -0.004 0.000 0.284 321 I C 0.641 176.248 176.117 -0.851 0.000 1.018 321 I CA -0.326 60.657 61.300 -0.527 0.000 1.173 321 I CB 0.500 38.353 38.000 -0.244 0.000 1.326 321 I HN 0.593 nan 8.210 nan 0.000 0.462 322 G N 6.357 114.347 108.800 -1.351 0.000 2.619 322 G HA2 0.578 4.535 3.960 -0.004 0.000 0.305 322 G HA3 0.578 4.535 3.960 -0.004 0.000 0.305 322 G C -1.504 172.877 174.900 -0.865 0.000 1.330 322 G CA -0.515 43.858 45.100 -1.212 0.000 0.789 322 G HN 0.136 nan 8.290 nan 0.000 0.487 323 I N 1.239 121.626 120.570 -0.304 0.000 2.354 323 I HA 0.405 4.573 4.170 -0.004 0.000 0.292 323 I C 0.076 176.208 176.117 0.024 0.000 0.989 323 I CA -1.054 60.162 61.300 -0.140 0.000 1.188 323 I CB 0.999 38.959 38.000 -0.067 0.000 1.342 323 I HN 0.082 nan 8.210 nan 0.000 0.457 324 V N 6.002 125.855 119.914 -0.101 0.000 2.407 324 V HA 0.364 4.482 4.120 -0.004 0.000 0.278 324 V C 0.428 176.400 176.094 -0.203 0.000 1.037 324 V CA -0.259 61.950 62.300 -0.151 0.000 0.900 324 V CB 1.451 33.044 31.823 -0.382 0.000 0.983 324 V HN 0.800 nan 8.190 nan 0.000 0.459 325 S N 4.104 119.674 115.700 -0.216 0.000 2.454 325 S HA 0.578 5.045 4.470 -0.004 0.000 0.306 325 S C -1.016 173.340 174.600 -0.408 0.000 1.100 325 S CA -0.422 57.624 58.200 -0.257 0.000 1.087 325 S CB 1.164 64.249 63.200 -0.191 0.000 1.019 325 S HN 0.640 nan 8.310 nan 0.000 0.480 326 Y N 2.846 122.650 120.300 -0.826 0.000 2.342 326 Y HA 0.567 5.114 4.550 -0.004 0.000 0.334 326 Y C -0.160 175.378 175.900 -0.604 0.000 1.067 326 Y CA -0.435 57.109 58.100 -0.927 0.000 1.128 326 Y CB 1.004 38.367 38.460 -1.828 0.000 1.200 326 Y HN 0.649 nan 8.280 nan 0.000 0.464 327 S N 3.704 118.753 115.700 -1.084 0.000 2.677 327 S HA 0.884 5.352 4.470 -0.004 0.000 0.283 327 S C -0.709 173.422 174.600 -0.782 0.000 1.159 327 S CA -0.339 57.449 58.200 -0.686 0.000 1.001 327 S CB 1.258 64.229 63.200 -0.383 0.000 1.032 327 S HN 1.274 nan 8.310 nan 0.000 0.487 328 G N 0.556 109.129 108.800 -0.377 0.000 2.715 328 G HA2 0.516 4.474 3.960 -0.004 0.000 0.297 328 G HA3 0.516 4.474 3.960 -0.004 0.000 0.297 328 G C -0.184 174.750 174.900 0.056 0.000 1.386 328 G CA -0.425 44.593 45.100 -0.135 0.000 1.157 328 G HN 1.476 nan 8.290 nan 0.000 0.585 329 S N -0.270 115.447 115.700 0.028 0.000 3.549 329 S HA -0.071 4.397 4.470 -0.004 0.000 0.366 329 S C 1.974 176.608 174.600 0.056 0.000 1.012 329 S CA 2.139 60.369 58.200 0.050 0.000 1.141 329 S CB -1.249 61.999 63.200 0.080 0.000 0.910 329 S HN 2.857 nan 8.310 nan 0.000 0.471 330 G N -0.945 107.875 108.800 0.034 0.000 2.205 330 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.261 330 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.261 330 G C -0.028 174.915 174.900 0.073 0.000 0.980 330 G CA 0.270 45.393 45.100 0.038 0.000 0.632 330 G HN 0.723 nan 8.290 nan 0.000 0.533 331 L N 1.113 122.412 121.223 0.126 0.000 2.305 331 L HA 0.535 4.873 4.340 -0.004 0.000 0.281 331 L C -0.157 176.824 176.870 0.185 0.000 1.085 331 L CA -0.679 54.292 54.840 0.219 0.000 0.813 331 L CB 1.030 43.302 42.059 0.355 0.000 1.157 331 L HN 0.073 nan 8.230 nan 0.000 0.436 332 N N 4.701 123.518 118.700 0.195 0.000 2.397 332 N HA 0.497 5.235 4.740 -0.004 0.000 0.291 332 N C -1.586 174.074 175.510 0.250 0.000 1.065 332 N CA -0.475 52.623 53.050 0.080 0.000 0.884 332 N CB 2.661 41.170 38.487 0.037 0.000 1.551 332 N HN 0.616 nan 8.380 nan 0.000 0.487 333 W N 0.856 122.286 121.300 0.216 0.000 3.025 333 W HA 0.589 5.247 4.660 -0.004 0.000 0.343 333 W C -1.178 175.399 176.519 0.095 0.000 1.246 333 W CA -0.900 56.562 57.345 0.195 0.000 1.178 333 W CB 1.176 30.833 29.460 0.328 0.000 1.463 333 W HN 0.361 nan 8.180 nan 0.000 0.578 334 R N 0.797 121.560 120.500 0.439 0.000 2.740 334 R HA 0.810 5.148 4.340 -0.004 0.000 0.273 334 R C -1.007 175.398 176.300 0.174 0.000 0.998 334 R CA -1.006 55.219 56.100 0.208 0.000 0.900 334 R CB 2.233 32.570 30.300 0.061 0.000 1.223 334 R HN 0.525 nan 8.270 nan 0.000 0.466 335 V N -1.998 117.925 119.914 0.014 0.000 2.925 335 V HA 0.489 4.607 4.120 -0.004 0.000 0.311 335 V C -0.800 175.182 176.094 -0.187 0.000 1.104 335 V CA -1.048 61.193 62.300 -0.099 0.000 0.954 335 V CB 1.935 33.646 31.823 -0.188 0.000 1.022 335 V HN 0.895 nan 8.190 nan 0.000 0.427 336 Q N 1.678 121.374 119.800 -0.172 0.000 2.243 336 Q HA 0.734 5.072 4.340 -0.004 0.000 0.252 336 Q C -0.728 175.129 176.000 -0.238 0.000 0.909 336 Q CA -0.549 55.119 55.803 -0.226 0.000 0.922 336 Q CB 1.877 30.509 28.738 -0.177 0.000 1.215 336 Q HN 1.222 nan 8.270 nan 0.000 0.427 337 V N 0.960 120.678 119.914 -0.326 0.000 3.040 337 V HA 0.647 4.765 4.120 -0.004 0.000 0.312 337 V C -1.135 174.810 176.094 -0.248 0.000 1.115 337 V CA -1.159 61.006 62.300 -0.225 0.000 0.998 337 V CB 2.296 34.023 31.823 -0.160 0.000 1.042 337 V HN 0.729 nan 8.190 nan 0.000 0.433 338 N N 2.013 120.653 118.700 -0.101 0.000 2.446 338 N HA 0.633 5.370 4.740 -0.004 0.000 0.265 338 N C -0.959 174.577 175.510 0.044 0.000 0.975 338 N CA -0.035 52.977 53.050 -0.064 0.000 0.928 338 N CB 1.694 40.163 38.487 -0.031 0.000 1.160 338 N HN 0.925 nan 8.380 nan 0.000 0.495 339 S N 1.296 117.058 115.700 0.103 0.000 2.557 339 S HA 0.327 4.795 4.470 -0.004 0.000 0.291 339 S C -1.102 173.579 174.600 0.135 0.000 1.116 339 S CA -0.784 57.536 58.200 0.201 0.000 0.992 339 S CB 0.877 64.311 63.200 0.390 0.000 1.028 339 S HN 0.276 nan 8.310 nan 0.000 0.484 340 D N 2.938 123.381 120.400 0.071 0.000 2.382 340 D HA 0.309 4.947 4.640 -0.004 0.000 0.245 340 D C -0.175 176.002 176.300 -0.205 0.000 1.120 340 D CA 0.176 54.096 54.000 -0.134 0.000 0.890 340 D CB 0.549 41.262 40.800 -0.146 0.000 1.201 340 D HN 0.392 nan 8.370 nan 0.000 0.433 341 I N 2.509 122.824 120.570 -0.425 0.000 2.406 341 I HA 0.331 4.499 4.170 -0.004 0.000 0.290 341 I C -0.561 175.177 176.117 -0.632 0.000 0.999 341 I CA -0.636 60.452 61.300 -0.353 0.000 1.124 341 I CB 0.699 38.565 38.000 -0.223 0.000 1.289 341 I HN 0.132 nan 8.210 nan 0.000 0.441 342 F N 6.204 126.160 119.950 0.009 0.000 2.493 342 F HA 0.555 5.080 4.527 -0.003 0.000 0.329 342 F C 0.195 175.996 175.800 0.002 0.000 1.126 342 F CA -0.584 57.394 58.000 -0.037 0.000 0.937 342 F CB 1.656 40.696 39.000 0.067 0.000 1.146 342 F HN 0.159 nan 8.300 nan 0.000 0.442 343 I N 4.232 124.819 120.570 0.027 0.000 2.362 343 I HA 0.525 4.692 4.170 -0.004 0.000 0.289 343 I C -1.032 175.093 176.117 0.013 0.000 0.994 343 I CA -0.787 60.511 61.300 -0.004 0.000 1.158 343 I CB 1.544 39.479 38.000 -0.109 0.000 1.315 343 I HN 0.229 nan 8.210 nan 0.000 0.451 344 V N 6.029 125.999 119.914 0.095 0.000 2.482 344 V HA 0.333 4.451 4.120 -0.004 0.000 0.295 344 V C -0.131 175.932 176.094 -0.051 0.000 1.026 344 V CA -0.613 61.729 62.300 0.070 0.000 0.856 344 V CB 1.280 33.212 31.823 0.181 0.000 1.001 344 V HN 0.864 nan 8.190 nan 0.000 0.424 345 D N 2.805 122.950 120.400 -0.424 0.000 3.287 345 D HA -0.243 4.395 4.640 -0.004 0.000 0.177 345 D C 0.480 176.493 176.300 -0.479 0.000 1.205 345 D CA 1.597 55.090 54.000 -0.845 0.000 1.054 345 D CB -0.157 40.511 40.800 -0.220 0.000 0.550 345 D HN 0.700 nan 8.370 nan 0.000 0.595 346 D N 0.306 120.584 120.400 -0.204 0.000 2.370 346 D HA 0.089 4.727 4.640 -0.004 0.000 0.230 346 D C -0.171 175.893 176.300 -0.394 0.000 1.143 346 D CA 0.319 54.182 54.000 -0.228 0.000 0.834 346 D CB -0.139 40.539 40.800 -0.203 0.000 0.944 346 D HN 0.219 nan 8.370 nan 0.000 0.504 347 Y N 0.166 120.374 120.300 -0.154 0.000 2.468 347 Y HA 0.456 5.002 4.550 -0.007 0.000 0.342 347 Y C 0.162 175.856 175.900 -0.344 0.000 1.021 347 Y CA -0.993 56.957 58.100 -0.250 0.000 1.079 347 Y CB 2.169 40.513 38.460 -0.194 0.000 1.226 347 Y HN -0.187 nan 8.280 nan 0.000 0.460 348 I N 3.135 123.455 120.570 -0.417 0.000 2.441 348 I HA 0.400 4.568 4.170 -0.004 0.000 0.295 348 I C -1.108 174.649 176.117 -0.600 0.000 0.994 348 I CA -0.580 60.441 61.300 -0.464 0.000 1.144 348 I CB 0.838 38.487 38.000 -0.585 0.000 1.314 348 I HN 0.638 nan 8.210 nan 0.000 0.445 349 H N 7.848 126.878 119.070 -0.067 0.000 2.547 349 H HA 0.433 4.986 4.556 -0.005 0.000 0.342 349 H C -1.059 174.312 175.328 0.073 0.000 1.048 349 H CA -0.525 55.556 56.048 0.055 0.000 1.204 349 H CB 1.930 31.794 29.762 0.169 0.000 1.493 349 H HN 0.432 nan 8.280 nan 0.000 0.511 350 I N 2.985 123.677 120.570 0.203 0.000 2.354 350 I HA 0.125 4.292 4.170 -0.004 0.000 0.286 350 I C -0.003 176.287 176.117 0.287 0.000 1.007 350 I CA -0.318 61.114 61.300 0.219 0.000 1.167 350 I CB 0.845 38.999 38.000 0.258 0.000 1.320 350 I HN 0.478 nan 8.210 nan 0.000 0.458 351 C N 7.542 127.011 119.300 0.282 0.000 2.116 351 C HA 0.395 4.852 4.460 -0.004 0.000 0.367 351 C C 0.619 175.776 174.990 0.280 0.000 1.039 351 C CA -0.855 58.337 59.018 0.291 0.000 1.465 351 C CB -1.606 26.330 27.740 0.325 0.000 1.783 351 C HN 0.566 nan 8.230 nan 0.000 0.470 352 L N 5.828 127.233 121.223 0.303 0.000 2.416 352 L HA 0.304 4.641 4.340 -0.004 0.000 0.272 352 L C -1.645 175.400 176.870 0.292 0.000 1.161 352 L CA -0.991 54.045 54.840 0.326 0.000 0.845 352 L CB 0.406 42.694 42.059 0.383 0.000 1.119 352 L HN 0.308 nan 8.230 nan 0.000 0.464 353 P HA 0.206 nan 4.420 nan 0.000 0.278 353 P C -0.813 176.659 177.300 0.287 0.000 1.266 353 P CA -0.656 62.585 63.100 0.235 0.000 0.807 353 P CB 0.913 32.725 31.700 0.186 0.000 1.094 354 A N 1.378 124.312 122.820 0.191 0.000 2.561 354 A HA 0.405 4.723 4.320 -0.004 0.000 0.234 354 A C -0.014 177.699 177.584 0.215 0.000 1.055 354 A CA 0.515 52.631 52.037 0.131 0.000 0.756 354 A CB -1.118 17.931 19.000 0.082 0.000 0.986 354 A HN 0.548 nan 8.150 nan 0.000 0.505 355 F N -0.672 119.361 119.950 0.138 0.000 2.662 355 F HA 0.691 5.215 4.527 -0.004 0.000 0.312 355 F C -1.146 174.695 175.800 0.069 0.000 1.113 355 F CA -1.571 56.464 58.000 0.059 0.000 0.951 355 F CB 1.285 40.285 39.000 0.000 0.000 1.344 355 F HN 0.380 nan 8.300 nan 0.000 0.462 356 D N 0.737 121.252 120.400 0.192 0.000 2.192 356 D HA 0.579 5.217 4.640 -0.004 0.000 0.246 356 D C -0.091 176.096 176.300 -0.187 0.000 1.042 356 D CA -0.130 53.870 54.000 -0.001 0.000 0.847 356 D CB 1.984 42.725 40.800 -0.098 0.000 1.186 356 D HN 0.986 nan 8.370 nan 0.000 0.461 357 G N 0.238 108.786 108.800 -0.421 0.000 3.251 357 G HA2 0.597 4.554 3.960 -0.004 0.000 0.248 357 G HA3 0.597 4.554 3.960 -0.004 0.000 0.248 357 G C -0.852 173.236 174.900 -1.353 0.000 1.320 357 G CA -0.399 43.871 45.100 -1.382 0.000 0.982 357 G HN 0.265 nan 8.290 nan 0.000 0.575 358 F N -0.217 118.794 119.950 -1.565 0.000 2.750 358 F HA 0.579 5.104 4.527 -0.003 0.000 0.295 358 F C 1.279 176.954 175.800 -0.209 0.000 1.251 358 F CA -0.708 56.878 58.000 -0.690 0.000 1.043 358 F CB -0.093 38.601 39.000 -0.510 0.000 1.928 358 F HN 0.208 nan 8.300 nan 0.000 0.526 359 S N 1.608 117.464 115.700 0.260 0.000 2.549 359 S HA 0.403 4.871 4.470 -0.004 0.000 0.286 359 S C -0.261 174.625 174.600 0.477 0.000 1.314 359 S CA -0.357 57.973 58.200 0.217 0.000 1.062 359 S CB -0.338 62.834 63.200 -0.046 0.000 0.865 359 S HN 0.404 nan 8.310 nan 0.000 0.498 360 I N -0.347 120.531 120.570 0.513 0.000 2.910 360 I HA 0.944 5.112 4.170 -0.004 0.000 0.310 360 I C -0.086 176.239 176.117 0.347 0.000 1.043 360 I CA -1.346 60.092 61.300 0.230 0.000 1.053 360 I CB 1.729 39.726 38.000 -0.006 0.000 1.242 360 I HN 0.578 nan 8.210 nan 0.000 0.452 361 A N 2.393 125.452 122.820 0.400 0.000 2.263 361 A HA 0.324 4.642 4.320 -0.004 0.000 0.318 361 A C 0.578 178.295 177.584 0.221 0.000 1.111 361 A CA 0.067 52.275 52.037 0.286 0.000 0.901 361 A CB 0.845 19.996 19.000 0.251 0.000 1.280 361 A HN 0.931 nan 8.150 nan 0.000 0.503 362 D N -0.666 119.825 120.400 0.151 0.000 2.116 362 D HA 0.066 4.703 4.640 -0.004 0.000 0.193 362 D C 0.781 177.145 176.300 0.106 0.000 0.998 362 D CA 2.128 56.192 54.000 0.107 0.000 0.836 362 D CB -0.089 40.761 40.800 0.083 0.000 0.951 362 D HN 0.708 nan 8.370 nan 0.000 0.449 363 G N -2.206 106.661 108.800 0.110 0.000 2.524 363 G HA2 0.646 4.603 3.960 -0.004 0.000 0.310 363 G HA3 0.646 4.603 3.960 -0.004 0.000 0.310 363 G C -0.471 174.477 174.900 0.080 0.000 1.279 363 G CA -0.273 44.876 45.100 0.082 0.000 0.974 363 G HN 0.460 nan 8.290 nan 0.000 0.484 364 G N -0.157 108.655 108.800 0.019 0.000 2.495 364 G HA2 0.540 4.498 3.960 -0.004 0.000 0.294 364 G HA3 0.540 4.498 3.960 -0.004 0.000 0.294 364 G C -2.158 172.597 174.900 -0.241 0.000 1.397 364 G CA -0.691 44.318 45.100 -0.151 0.000 0.790 364 G HN 0.495 nan 8.290 nan 0.000 0.486 365 D N -0.220 119.906 120.400 -0.456 0.000 2.362 365 D HA 0.548 5.185 4.640 -0.004 0.000 0.247 365 D C -0.981 175.091 176.300 -0.381 0.000 1.050 365 D CA -0.298 53.498 54.000 -0.339 0.000 0.839 365 D CB 2.744 43.371 40.800 -0.288 0.000 1.283 365 D HN 0.247 nan 8.370 nan 0.000 0.477 366 L N 1.420 122.532 121.223 -0.185 0.000 2.298 366 L HA 0.354 4.692 4.340 -0.004 0.000 0.284 366 L C -0.690 176.075 176.870 -0.176 0.000 1.013 366 L CA -0.122 54.622 54.840 -0.160 0.000 0.824 366 L CB 1.410 43.453 42.059 -0.026 0.000 1.221 366 L HN 0.156 nan 8.230 nan 0.000 0.418 367 S N 5.527 121.092 115.700 -0.225 0.000 2.454 367 S HA 0.656 5.123 4.470 -0.004 0.000 0.306 367 S C -0.632 173.817 174.600 -0.250 0.000 1.100 367 S CA -0.548 57.514 58.200 -0.231 0.000 1.087 367 S CB 1.089 64.150 63.200 -0.232 0.000 1.019 367 S HN 0.434 nan 8.310 nan 0.000 0.480 368 L N 3.536 124.534 121.223 -0.376 0.000 2.280 368 L HA 0.457 4.795 4.340 -0.004 0.000 0.287 368 L C 0.056 176.443 176.870 -0.806 0.000 1.023 368 L CA -0.791 53.674 54.840 -0.626 0.000 0.819 368 L CB 0.726 42.130 42.059 -1.092 0.000 1.212 368 L HN 0.494 nan 8.230 nan 0.000 0.420 369 N N 2.923 121.409 118.700 -0.356 0.000 2.482 369 N HA 0.133 4.870 4.740 -0.004 0.000 0.242 369 N C 0.224 175.675 175.510 -0.098 0.000 1.100 369 N CA -0.205 52.723 53.050 -0.204 0.000 0.946 369 N CB 0.380 38.863 38.487 -0.007 0.000 1.227 369 N HN 0.324 nan 8.380 nan 0.000 0.508 370 F N 1.912 121.781 119.950 -0.135 0.000 2.811 370 F HA 0.068 4.593 4.527 -0.003 0.000 0.301 370 F C 1.987 177.814 175.800 0.045 0.000 1.151 370 F CA -0.080 57.845 58.000 -0.125 0.000 1.412 370 F CB -0.221 38.677 39.000 -0.170 0.000 1.113 370 F HN 0.303 nan 8.300 nan 0.000 0.579 371 V N -0.564 119.450 119.914 0.167 0.000 2.594 371 V HA -0.170 3.947 4.120 -0.004 0.000 0.253 371 V C 1.137 177.320 176.094 0.149 0.000 1.069 371 V CA 1.820 64.191 62.300 0.119 0.000 1.082 371 V CB -1.178 30.665 31.823 0.033 0.000 0.680 371 V HN 0.458 nan 8.190 nan 0.000 0.469 372 T N -4.096 110.584 114.554 0.211 0.000 2.883 372 T HA 0.645 4.993 4.350 -0.004 0.000 0.296 372 T C 0.608 175.506 174.700 0.330 0.000 1.117 372 T CA 0.159 62.379 62.100 0.200 0.000 1.006 372 T CB 2.083 71.018 68.868 0.111 0.000 1.191 372 T HN 0.728 nan 8.240 nan 0.000 0.508 373 G N 0.368 109.303 108.800 0.224 0.000 2.213 373 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.226 373 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.226 373 G C -0.029 175.048 174.900 0.296 0.000 0.992 373 G CA -0.169 45.035 45.100 0.173 0.000 0.632 373 G HN 0.913 nan 8.290 nan 0.000 0.511 374 L N 1.238 122.685 121.223 0.373 0.000 2.416 374 L HA 0.483 4.821 4.340 -0.004 0.000 0.272 374 L C 0.984 177.926 176.870 0.120 0.000 1.161 374 L CA -0.803 54.192 54.840 0.257 0.000 0.845 374 L CB 0.990 43.142 42.059 0.156 0.000 1.119 374 L HN 0.270 nan 8.230 nan 0.000 0.464 375 L N 6.866 128.134 121.223 0.075 0.000 2.418 375 L HA 0.307 4.645 4.340 -0.004 0.000 0.274 375 L C -2.150 174.726 176.870 0.011 0.000 1.135 375 L CA -1.029 53.829 54.840 0.030 0.000 0.870 375 L CB 0.278 42.342 42.059 0.008 0.000 1.154 375 L HN 0.295 nan 8.230 nan 0.000 0.462 376 P HA 0.091 nan 4.420 nan 0.000 0.265 376 P C -2.248 175.046 177.300 -0.010 0.000 1.187 376 P CA -0.675 62.426 63.100 0.002 0.000 0.766 376 P CB -0.130 31.574 31.700 0.005 0.000 0.820 377 P HA 0.162 nan 4.420 nan 0.000 0.258 377 P C -0.204 177.079 177.300 -0.027 0.000 1.416 377 P CA -0.113 62.976 63.100 -0.019 0.000 0.927 377 P CB 0.250 31.936 31.700 -0.024 0.000 1.444 378 L N 0.933 122.136 121.223 -0.034 0.000 2.410 378 L HA 0.171 4.508 4.340 -0.004 0.000 0.273 378 L C -0.139 176.717 176.870 -0.024 0.000 1.152 378 L CA 0.121 54.932 54.840 -0.049 0.000 0.855 378 L CB -0.033 41.982 42.059 -0.074 0.000 1.129 378 L HN -0.109 nan 8.230 nan 0.000 0.463 379 L N 3.845 125.053 121.223 -0.026 0.000 2.313 379 L HA 0.439 4.776 4.340 -0.004 0.000 0.268 379 L C 1.469 178.353 176.870 0.022 0.000 1.010 379 L CA -0.764 54.081 54.840 0.008 0.000 0.814 379 L CB 1.497 43.561 42.059 0.009 0.000 1.304 379 L HN 0.598 nan 8.230 nan 0.000 0.441 380 T N 0.758 115.361 114.554 0.083 0.000 2.665 380 T HA -0.186 4.161 4.350 -0.004 0.000 0.268 380 T C 1.699 176.526 174.700 0.213 0.000 1.035 380 T CA 1.979 64.180 62.100 0.169 0.000 1.151 380 T CB -0.347 68.640 68.868 0.199 0.000 0.862 380 T HN 0.940 nan 8.240 nan 0.000 0.438 381 G N 1.427 110.313 108.800 0.144 0.000 2.462 381 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.220 381 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.220 381 G C 1.238 176.084 174.900 -0.089 0.000 1.121 381 G CA 0.808 45.948 45.100 0.067 0.000 0.758 381 G HN 0.427 nan 8.290 nan 0.000 0.559 382 D N 0.231 120.582 120.400 -0.082 0.000 2.309 382 D HA -0.094 4.544 4.640 -0.004 0.000 0.212 382 D C 2.622 178.783 176.300 -0.231 0.000 0.968 382 D CA 1.566 55.478 54.000 -0.146 0.000 0.882 382 D CB -0.060 40.665 40.800 -0.126 0.000 0.918 382 D HN 0.538 nan 8.370 nan 0.000 0.503 383 T N -2.305 112.111 114.554 -0.229 0.000 3.086 383 T HA 0.030 4.378 4.350 -0.004 0.000 0.250 383 T C 0.703 175.083 174.700 -0.533 0.000 1.074 383 T CA -0.392 61.541 62.100 -0.278 0.000 0.988 383 T CB 0.346 69.070 68.868 -0.241 0.000 0.988 383 T HN 0.005 nan 8.240 nan 0.000 0.530 384 E N 2.987 122.615 120.200 -0.953 0.000 2.376 384 E HA 0.197 4.544 4.350 -0.004 0.000 0.266 384 E C -2.466 173.622 176.600 -0.852 0.000 1.009 384 E CA -2.190 53.229 56.400 -1.635 0.000 0.902 384 E CB 0.600 29.462 29.700 -1.396 0.000 0.972 384 E HN 0.208 nan 8.360 nan 0.000 0.439 385 P HA 0.011 nan 4.420 nan 0.000 0.272 385 P C -0.399 176.352 177.300 -0.916 0.000 1.240 385 P CA 0.044 62.654 63.100 -0.816 0.000 0.791 385 P CB 0.824 31.623 31.700 -1.502 0.000 0.978 386 A N 1.461 123.770 122.820 -0.851 0.000 2.066 386 A HA -0.106 4.212 4.320 -0.004 0.000 0.218 386 A C 1.266 178.403 177.584 -0.744 0.000 1.157 386 A CA 1.143 52.756 52.037 -0.707 0.000 0.670 386 A CB -1.396 17.385 19.000 -0.365 0.000 0.804 386 A HN 0.642 nan 8.150 nan 0.000 0.453 387 F N -2.062 117.655 119.950 -0.388 0.000 2.664 387 F HA 0.290 4.815 4.527 -0.004 0.000 0.301 387 F C 0.950 176.655 175.800 -0.158 0.000 1.126 387 F CA -0.643 57.212 58.000 -0.241 0.000 1.373 387 F CB -1.118 37.815 39.000 -0.112 0.000 1.042 387 F HN 0.288 nan 8.300 nan 0.000 0.535 388 H N 1.098 120.090 119.070 -0.130 0.000 1.452 388 H HA -0.311 4.243 4.556 -0.004 0.000 0.090 388 H C 1.120 176.539 175.328 0.152 0.000 0.836 388 H CA 1.686 57.701 56.048 -0.055 0.000 1.901 388 H CB -1.554 28.199 29.762 -0.015 0.000 2.257 388 H HN 0.491 nan 8.280 nan 0.000 0.961 389 N N 3.290 122.205 118.700 0.358 0.000 2.251 389 N HA -0.005 4.732 4.740 -0.004 0.000 0.217 389 N C -0.313 175.344 175.510 0.245 0.000 1.124 389 N CA 0.082 53.321 53.050 0.315 0.000 0.843 389 N CB 0.129 38.764 38.487 0.246 0.000 1.024 389 N HN 0.284 nan 8.380 nan 0.000 0.501 390 D N 0.999 121.563 120.400 0.273 0.000 2.449 390 D HA -0.007 4.631 4.640 -0.004 0.000 0.236 390 D C -0.356 175.989 176.300 0.074 0.000 1.149 390 D CA 0.076 54.165 54.000 0.148 0.000 0.878 390 D CB 1.431 42.302 40.800 0.118 0.000 1.198 390 D HN -0.126 nan 8.370 nan 0.000 0.446 391 V N 4.030 123.955 119.914 0.018 0.000 2.461 391 V HA 0.359 4.477 4.120 -0.004 0.000 0.275 391 V C 0.612 176.656 176.094 -0.084 0.000 1.047 391 V CA -0.363 61.938 62.300 0.001 0.000 0.955 391 V CB 0.906 32.746 31.823 0.029 0.000 0.988 391 V HN 0.438 nan 8.190 nan 0.000 0.471 392 V N 2.417 122.266 119.914 -0.108 0.000 3.156 392 V HA 0.744 4.862 4.120 -0.004 0.000 0.310 392 V C -0.169 175.878 176.094 -0.079 0.000 1.234 392 V CA -0.673 61.511 62.300 -0.193 0.000 1.065 392 V CB 2.352 33.868 31.823 -0.511 0.000 1.088 392 V HN 0.631 nan 8.190 nan 0.000 0.451 393 T N 1.243 115.689 114.554 -0.180 0.000 3.585 393 T HA 0.347 4.694 4.350 -0.004 0.000 0.252 393 T C -0.994 173.620 174.700 -0.143 0.000 1.382 393 T CA 0.156 62.005 62.100 -0.419 0.000 1.584 393 T CB -0.701 67.735 68.868 -0.721 0.000 0.892 393 T HN 0.693 nan 8.240 nan 0.000 0.671 394 Y N 1.281 121.581 120.300 0.001 0.000 2.320 394 Y HA 0.485 5.032 4.550 -0.005 0.000 0.334 394 Y C 1.090 177.116 175.900 0.210 0.000 1.055 394 Y CA 0.301 58.452 58.100 0.085 0.000 1.143 394 Y CB 0.813 39.345 38.460 0.120 0.000 1.193 394 Y HN 0.623 nan 8.280 nan 0.000 0.477 395 G N 3.726 112.319 108.800 -0.345 0.000 2.176 395 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.252 395 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.252 395 G C 0.109 175.078 174.900 0.115 0.000 1.024 395 G CA -0.016 45.026 45.100 -0.096 0.000 0.755 395 G HN 1.190 nan 8.290 nan 0.000 0.507 396 A N -0.249 122.632 122.820 0.101 0.000 2.546 396 A HA 0.568 4.886 4.320 -0.004 0.000 0.243 396 A C 0.650 178.329 177.584 0.157 0.000 1.063 396 A CA 1.318 53.486 52.037 0.217 0.000 0.757 396 A CB 0.174 19.237 19.000 0.106 0.000 0.991 396 A HN 1.544 nan 8.150 nan 0.000 0.503 397 Q N 0.712 120.633 119.800 0.202 0.000 2.565 397 Q HA 0.634 4.972 4.340 -0.004 0.000 0.294 397 Q C -1.057 175.026 176.000 0.140 0.000 1.005 397 Q CA -0.992 54.896 55.803 0.142 0.000 0.771 397 Q CB 0.959 29.780 28.738 0.137 0.000 1.486 397 Q HN 0.437 nan 8.270 nan 0.000 0.422 398 T N 0.854 115.467 114.554 0.098 0.000 2.856 398 T HA 0.442 4.790 4.350 -0.004 0.000 0.292 398 T C -0.725 174.017 174.700 0.071 0.000 0.980 398 T CA -0.607 61.538 62.100 0.076 0.000 1.091 398 T CB 1.277 70.174 68.868 0.049 0.000 0.936 398 T HN 0.421 nan 8.240 nan 0.000 0.503 399 V N 2.139 122.085 119.914 0.052 0.000 2.525 399 V HA 0.734 4.851 4.120 -0.004 0.000 0.299 399 V C -0.664 175.416 176.094 -0.024 0.000 1.034 399 V CA -0.903 61.416 62.300 0.032 0.000 0.863 399 V CB 1.234 33.095 31.823 0.064 0.000 0.999 399 V HN 1.127 nan 8.190 nan 0.000 0.423 400 A N 8.033 130.843 122.820 -0.017 0.000 2.269 400 A HA 0.804 5.121 4.320 -0.004 0.000 0.302 400 A C -0.500 177.072 177.584 -0.020 0.000 1.266 400 A CA -0.340 51.695 52.037 -0.003 0.000 0.894 400 A CB 0.100 19.110 19.000 0.018 0.000 1.147 400 A HN 0.842 nan 8.150 nan 0.000 0.537 401 I N 2.433 122.918 120.570 -0.143 0.000 2.406 401 I HA 0.423 4.591 4.170 -0.004 0.000 0.290 401 I C 0.807 176.675 176.117 -0.415 0.000 0.999 401 I CA -0.516 60.556 61.300 -0.379 0.000 1.124 401 I CB 2.251 39.795 38.000 -0.759 0.000 1.289 401 I HN 0.693 nan 8.210 nan 0.000 0.441 402 G N 7.444 115.896 108.800 -0.580 0.000 2.350 402 G HA2 0.584 4.542 3.960 -0.004 0.000 0.306 402 G HA3 0.584 4.542 3.960 -0.004 0.000 0.306 402 G C -0.558 173.969 174.900 -0.622 0.000 1.094 402 G CA -0.395 44.088 45.100 -1.029 0.000 0.953 402 G HN 0.426 nan 8.290 nan 0.000 0.420 403 L N 2.738 123.634 121.223 -0.547 0.000 2.295 403 L HA 0.683 5.021 4.340 -0.004 0.000 0.285 403 L C 0.500 177.223 176.870 -0.246 0.000 1.035 403 L CA -0.572 54.009 54.840 -0.432 0.000 0.806 403 L CB 1.650 43.330 42.059 -0.631 0.000 1.214 403 L HN 0.670 nan 8.230 nan 0.000 0.426 404 S N 0.548 116.186 115.700 -0.104 0.000 2.671 404 S HA 0.523 4.991 4.470 -0.004 0.000 0.277 404 S C -0.357 174.261 174.600 0.030 0.000 1.165 404 S CA -0.684 57.487 58.200 -0.047 0.000 0.822 404 S CB 2.040 65.192 63.200 -0.081 0.000 1.150 404 S HN 0.370 nan 8.310 nan 0.000 0.479 405 S N -0.003 115.706 115.700 0.015 0.000 2.751 405 S HA 0.614 5.082 4.470 -0.004 0.000 0.247 405 S C 1.008 175.614 174.600 0.009 0.000 1.103 405 S CA -0.089 58.123 58.200 0.020 0.000 1.090 405 S CB 0.124 63.333 63.200 0.015 0.000 0.928 405 S HN 1.804 nan 8.310 nan 0.000 0.502 406 G N 0.807 109.610 108.800 0.004 0.000 2.307 406 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.210 406 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.210 406 G C 0.475 175.372 174.900 -0.005 0.000 1.005 406 G CA -0.182 44.919 45.100 0.002 0.000 0.634 406 G HN 0.793 nan 8.290 nan 0.000 0.496 407 G N -0.276 108.518 108.800 -0.009 0.000 2.695 407 G HA2 0.504 4.461 3.960 -0.004 0.000 0.213 407 G HA3 0.504 4.461 3.960 -0.004 0.000 0.213 407 G C 0.160 175.049 174.900 -0.018 0.000 1.406 407 G CA 0.612 45.706 45.100 -0.010 0.000 1.049 407 G HN 0.647 nan 8.290 nan 0.000 0.573 408 T N 2.861 117.407 114.554 -0.012 0.000 2.793 408 T HA 0.322 4.669 4.350 -0.004 0.000 0.289 408 T C -2.060 172.613 174.700 -0.046 0.000 0.956 408 T CA -0.221 61.873 62.100 -0.010 0.000 1.177 408 T CB 0.762 69.634 68.868 0.008 0.000 0.897 408 T HN 0.162 nan 8.240 nan 0.000 0.533 409 P HA 0.161 nan 4.420 nan 0.000 0.271 409 P C -0.400 176.763 177.300 -0.230 0.000 1.218 409 P CA -0.427 62.522 63.100 -0.251 0.000 0.780 409 P CB 0.500 31.905 31.700 -0.491 0.000 0.901 410 Q N 2.015 121.666 119.800 -0.249 0.000 2.303 410 Q HA 0.252 4.589 4.340 -0.004 0.000 0.257 410 Q C -1.175 174.658 176.000 -0.278 0.000 0.941 410 Q CA -0.579 55.129 55.803 -0.159 0.000 0.931 410 Q CB 0.368 29.048 28.738 -0.096 0.000 1.215 410 Q HN 0.386 nan 8.270 nan 0.000 0.437 411 Y N 3.410 123.651 120.300 -0.097 0.000 2.365 411 Y HA 0.217 4.765 4.550 -0.004 0.000 0.340 411 Y C 0.124 175.955 175.900 -0.115 0.000 1.016 411 Y CA -0.447 57.581 58.100 -0.119 0.000 1.196 411 Y CB 0.801 39.202 38.460 -0.098 0.000 1.167 411 Y HN 0.430 nan 8.280 nan 0.000 0.509 412 M N 2.045 121.613 119.600 -0.053 0.000 2.300 412 M HA 0.278 4.756 4.480 -0.004 0.000 0.348 412 M C -0.162 176.111 176.300 -0.045 0.000 1.151 412 M CA -0.754 54.507 55.300 -0.065 0.000 1.046 412 M CB 1.401 33.922 32.600 -0.131 0.000 1.647 412 M HN 0.412 nan 8.290 nan 0.000 0.451 413 S N 3.656 119.344 115.700 -0.019 0.000 2.485 413 S HA 0.291 4.759 4.470 -0.004 0.000 0.312 413 S C 0.255 174.850 174.600 -0.009 0.000 1.102 413 S CA -0.571 57.624 58.200 -0.008 0.000 1.066 413 S CB 0.071 63.275 63.200 0.007 0.000 1.102 413 S HN 0.406 nan 8.310 nan 0.000 0.519 414 K N 2.108 122.492 120.400 -0.026 0.000 2.132 414 K HA 0.368 4.686 4.320 -0.004 0.000 0.241 414 K C -0.242 176.383 176.600 0.043 0.000 1.000 414 K CA -0.980 55.302 56.287 -0.008 0.000 0.911 414 K CB 0.556 33.020 32.500 -0.061 0.000 1.093 414 K HN 0.238 nan 8.250 nan 0.000 0.460 415 N N 1.699 120.447 118.700 0.080 0.000 2.446 415 N HA 0.291 5.029 4.740 -0.004 0.000 0.265 415 N C -1.742 173.839 175.510 0.118 0.000 0.975 415 N CA -0.477 52.675 53.050 0.170 0.000 0.928 415 N CB 0.670 39.329 38.487 0.288 0.000 1.160 415 N HN 0.477 nan 8.380 nan 0.000 0.495 416 L N 4.070 125.389 121.223 0.161 0.000 2.334 416 L HA 0.867 5.204 4.340 -0.004 0.000 0.276 416 L C -1.483 175.551 176.870 0.274 0.000 1.014 416 L CA -0.620 54.274 54.840 0.089 0.000 0.815 416 L CB 0.824 42.971 42.059 0.148 0.000 1.268 416 L HN 0.689 nan 8.230 nan 0.000 0.428 417 W N 2.996 124.378 121.300 0.135 0.000 3.137 417 W HA 0.649 5.306 4.660 -0.004 0.000 0.324 417 W C -2.013 174.598 176.519 0.154 0.000 1.253 417 W CA -1.260 56.167 57.345 0.137 0.000 1.183 417 W CB 0.399 29.916 29.460 0.095 0.000 1.424 417 W HN 0.235 nan 8.180 nan 0.000 0.566 418 V N 2.444 122.646 119.914 0.480 0.000 2.479 418 V HA 0.020 4.138 4.120 -0.004 0.000 0.281 418 V C 0.701 177.049 176.094 0.424 0.000 1.031 418 V CA 0.651 63.165 62.300 0.357 0.000 1.038 418 V CB 0.843 32.886 31.823 0.367 0.000 0.981 418 V HN 0.893 nan 8.190 nan 0.000 0.478 419 E N 3.721 124.087 120.200 0.276 0.000 2.206 419 E HA 0.155 4.503 4.350 -0.004 0.000 0.195 419 E C 0.650 177.346 176.600 0.160 0.000 0.935 419 E CA 0.219 56.791 56.400 0.287 0.000 0.875 419 E CB 0.567 30.409 29.700 0.235 0.000 0.841 419 E HN 0.746 nan 8.360 nan 0.000 0.477 420 Q N -0.541 119.339 119.800 0.134 0.000 2.468 420 Q HA 0.196 4.533 4.340 -0.004 0.000 0.263 420 Q C -2.261 173.837 176.000 0.163 0.000 0.979 420 Q CA -0.584 55.311 55.803 0.154 0.000 0.932 420 Q CB 1.143 29.938 28.738 0.096 0.000 1.462 420 Q HN 0.223 nan 8.270 nan 0.000 0.403 421 W N 3.700 125.009 121.300 0.015 0.000 2.478 421 W HA 0.535 5.194 4.660 -0.002 0.000 0.318 421 W C -1.087 175.433 176.519 0.002 0.000 1.062 421 W CA -0.225 57.103 57.345 -0.028 0.000 1.210 421 W CB 1.400 30.811 29.460 -0.081 0.000 1.325 421 W HN 0.553 nan 8.180 nan 0.000 0.496 422 Q N 5.084 124.649 119.800 -0.391 0.000 2.275 422 Q HA 0.126 4.464 4.340 -0.004 0.000 0.258 422 Q C -0.806 174.801 176.000 -0.655 0.000 0.960 422 Q CA -0.399 55.205 55.803 -0.332 0.000 0.801 422 Q CB 1.277 29.924 28.738 -0.151 0.000 1.302 422 Q HN 0.656 nan 8.270 nan 0.000 0.433 423 D N 3.135 123.165 120.400 -0.617 0.000 2.708 423 D HA -0.227 4.410 4.640 -0.004 0.000 0.236 423 D C 0.608 176.516 176.300 -0.653 0.000 1.146 423 D CA 1.529 55.248 54.000 -0.468 0.000 0.662 423 D CB -1.244 39.409 40.800 -0.246 0.000 1.059 423 D HN 1.138 nan 8.370 nan 0.000 0.428 424 G N -1.867 106.125 108.800 -1.348 0.000 2.162 424 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.260 424 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.260 424 G C 0.290 174.817 174.900 -0.623 0.000 0.976 424 G CA 0.309 44.963 45.100 -0.743 0.000 0.655 424 G HN 0.619 nan 8.290 nan 0.000 0.533 425 V N 1.071 120.480 119.914 -0.842 0.000 2.384 425 V HA 0.642 4.759 4.120 -0.004 0.000 0.287 425 V C 0.257 176.023 176.094 -0.547 0.000 1.020 425 V CA -0.873 61.087 62.300 -0.566 0.000 0.850 425 V CB 1.653 33.244 31.823 -0.387 0.000 0.987 425 V HN 0.376 nan 8.190 nan 0.000 0.436 426 L N 6.138 127.136 121.223 -0.374 0.000 2.281 426 L HA 0.498 4.836 4.340 -0.004 0.000 0.285 426 L C 0.219 176.998 176.870 -0.151 0.000 1.074 426 L CA 0.263 55.037 54.840 -0.109 0.000 0.817 426 L CB 0.665 42.790 42.059 0.109 0.000 1.168 426 L HN 0.629 nan 8.230 nan 0.000 0.434 427 R N 5.460 125.908 120.500 -0.087 0.000 2.255 427 R HA 0.599 4.937 4.340 -0.004 0.000 0.326 427 R C -1.441 174.829 176.300 -0.050 0.000 0.986 427 R CA -0.569 55.474 56.100 -0.095 0.000 0.847 427 R CB 0.650 30.892 30.300 -0.096 0.000 1.111 427 R HN 0.692 nan 8.270 nan 0.000 0.452 428 L N 3.721 124.899 121.223 -0.074 0.000 2.317 428 L HA 0.565 4.903 4.340 -0.004 0.000 0.281 428 L C 0.020 176.767 176.870 -0.206 0.000 1.024 428 L CA -1.166 53.628 54.840 -0.078 0.000 0.810 428 L CB 1.609 43.675 42.059 0.011 0.000 1.240 428 L HN 0.418 nan 8.230 nan 0.000 0.427 429 R N 1.732 121.948 120.500 -0.472 0.000 2.349 429 R HA 0.603 4.940 4.340 -0.004 0.000 0.299 429 R C -1.336 174.606 176.300 -0.597 0.000 1.027 429 R CA -0.308 55.383 56.100 -0.683 0.000 0.958 429 R CB 1.281 30.824 30.300 -1.261 0.000 1.047 429 R HN 0.422 nan 8.270 nan 0.000 0.468 430 V N 5.508 125.246 119.914 -0.292 0.000 2.419 430 V HA 0.412 4.530 4.120 -0.004 0.000 0.287 430 V C -0.589 175.473 176.094 -0.054 0.000 1.017 430 V CA -0.630 61.614 62.300 -0.092 0.000 0.844 430 V CB 0.959 32.915 31.823 0.221 0.000 1.011 430 V HN 0.963 nan 8.190 nan 0.000 0.429 431 E N 3.474 123.626 120.200 -0.080 0.000 2.458 431 E HA 0.813 5.161 4.350 -0.004 0.000 0.278 431 E C -0.046 176.590 176.600 0.059 0.000 1.004 431 E CA -0.439 55.969 56.400 0.012 0.000 0.823 431 E CB 2.437 32.151 29.700 0.023 0.000 1.396 431 E HN 1.294 nan 8.360 nan 0.000 0.463 432 G N -1.047 107.794 108.800 0.070 0.000 2.756 432 G HA2 0.245 4.203 3.960 -0.004 0.000 0.678 432 G HA3 0.245 4.203 3.960 -0.004 0.000 0.678 432 G C 0.723 175.647 174.900 0.041 0.000 1.349 432 G CA 0.473 45.616 45.100 0.071 0.000 0.847 432 G HN 1.864 nan 8.290 nan 0.000 0.548 433 G N -1.261 107.561 108.800 0.036 0.000 2.176 433 G HA2 0.453 4.411 3.960 -0.004 0.000 0.253 433 G HA3 0.453 4.411 3.960 -0.004 0.000 0.253 433 G C 1.705 176.608 174.900 0.006 0.000 0.979 433 G CA 0.737 45.846 45.100 0.016 0.000 0.641 433 G HN 3.304 nan 8.290 nan 0.000 0.530 434 G N -1.483 107.327 108.800 0.016 0.000 2.750 434 G HA2 0.310 4.268 3.960 -0.004 0.000 0.228 434 G HA3 0.310 4.268 3.960 -0.004 0.000 0.228 434 G C -0.016 174.886 174.900 0.002 0.000 1.367 434 G CA 0.874 45.983 45.100 0.015 0.000 0.871 434 G HN 2.052 nan 8.290 nan 0.000 0.560 435 S N -1.755 113.950 115.700 0.008 0.000 2.643 435 S HA 0.774 5.242 4.470 -0.004 0.000 0.270 435 S C -0.454 174.158 174.600 0.020 0.000 1.166 435 S CA 0.091 58.294 58.200 0.005 0.000 0.815 435 S CB 1.192 64.428 63.200 0.060 0.000 1.139 435 S HN 1.832 nan 8.310 nan 0.000 0.472 436 I N -0.981 119.613 120.570 0.039 0.000 3.239 436 I HA 0.641 4.808 4.170 -0.004 0.000 0.314 436 I C -0.475 175.762 176.117 0.200 0.000 1.126 436 I CA -0.879 60.465 61.300 0.074 0.000 0.973 436 I CB 1.717 39.730 38.000 0.020 0.000 1.252 436 I HN 0.437 nan 8.210 nan 0.000 0.463 437 T N 3.762 118.391 114.554 0.125 0.000 2.829 437 T HA 0.283 4.631 4.350 -0.004 0.000 0.293 437 T C -0.350 174.441 174.700 0.152 0.000 0.970 437 T CA 0.370 62.530 62.100 0.100 0.000 1.168 437 T CB -0.671 68.221 68.868 0.039 0.000 0.911 437 T HN 0.813 nan 8.240 nan 0.000 0.535 438 H N -0.215 118.851 119.070 -0.006 0.000 3.003 438 H HA 0.435 4.989 4.556 -0.004 0.000 0.327 438 H C -0.257 175.073 175.328 0.005 0.000 1.353 438 H CA -0.855 55.184 56.048 -0.015 0.000 1.142 438 H CB 0.727 30.466 29.762 -0.039 0.000 1.864 438 H HN 0.476 nan 8.280 nan 0.000 0.529 439 S N 0.685 116.392 115.700 0.012 0.000 2.687 439 S HA 0.262 4.730 4.470 -0.004 0.000 0.247 439 S C 0.005 174.683 174.600 0.129 0.000 1.050 439 S CA -0.453 57.738 58.200 -0.015 0.000 1.063 439 S CB 0.321 63.507 63.200 -0.023 0.000 1.039 439 S HN 0.603 nan 8.310 nan 0.000 0.580 440 N N 1.546 120.351 118.700 0.176 0.000 2.284 440 N HA 0.506 5.243 4.740 -0.004 0.000 0.289 440 N C -1.687 173.857 175.510 0.057 0.000 1.179 440 N CA -0.250 52.869 53.050 0.114 0.000 0.774 440 N CB 2.472 40.990 38.487 0.051 0.000 1.548 440 N HN 0.356 nan 8.380 nan 0.000 0.473 441 S N 0.329 115.998 115.700 -0.051 0.000 2.532 441 S HA 0.478 4.946 4.470 -0.004 0.000 0.299 441 S C -0.859 173.685 174.600 -0.093 0.000 1.105 441 S CA -0.908 57.221 58.200 -0.118 0.000 1.018 441 S CB 2.117 65.304 63.200 -0.022 0.000 1.021 441 S HN 0.341 nan 8.310 nan 0.000 0.483 442 K N 2.220 122.495 120.400 -0.208 0.000 2.316 442 K HA 0.305 4.623 4.320 -0.004 0.000 0.267 442 K C -1.514 174.974 176.600 -0.187 0.000 1.025 442 K CA -0.261 55.950 56.287 -0.126 0.000 0.896 442 K CB 0.925 33.354 32.500 -0.119 0.000 1.124 442 K HN 0.617 nan 8.250 nan 0.000 0.451 443 W N 5.002 126.071 121.300 -0.385 0.000 2.417 443 W HA 0.261 4.918 4.660 -0.004 0.000 0.317 443 W C -1.857 174.454 176.519 -0.346 0.000 1.121 443 W CA -1.841 55.205 57.345 -0.499 0.000 1.208 443 W CB 0.495 29.223 29.460 -1.220 0.000 1.253 443 W HN 0.403 nan 8.180 nan 0.000 0.533 444 P HA 0.261 nan 4.420 nan 0.000 0.276 444 P C -0.544 176.808 177.300 0.087 0.000 1.252 444 P CA -0.406 62.720 63.100 0.043 0.000 0.802 444 P CB 0.646 32.375 31.700 0.048 0.000 1.035 445 A N 2.420 125.305 122.820 0.108 0.000 2.540 445 A HA 0.312 4.630 4.320 -0.004 0.000 0.239 445 A C 0.298 177.988 177.584 0.176 0.000 1.061 445 A CA 0.545 52.677 52.037 0.158 0.000 0.758 445 A CB -0.823 18.258 19.000 0.136 0.000 0.991 445 A HN 0.525 nan 8.150 nan 0.000 0.502 446 M N 2.176 121.914 119.600 0.230 0.000 2.224 446 M HA 0.235 4.713 4.480 -0.004 0.000 0.281 446 M C -0.809 175.644 176.300 0.255 0.000 1.025 446 M CA -0.114 55.330 55.300 0.239 0.000 0.954 446 M CB 2.551 35.325 32.600 0.290 0.000 1.639 446 M HN 0.613 nan 8.290 nan 0.000 0.461 447 T N 2.728 117.422 114.554 0.233 0.000 2.743 447 T HA 0.465 4.813 4.350 -0.004 0.000 0.293 447 T C -0.228 174.641 174.700 0.282 0.000 0.945 447 T CA -0.444 61.811 62.100 0.259 0.000 1.030 447 T CB 0.973 69.983 68.868 0.237 0.000 0.912 447 T HN 0.370 nan 8.240 nan 0.000 0.483 448 V N 4.032 124.131 119.914 0.307 0.000 2.347 448 V HA 0.482 4.600 4.120 -0.004 0.000 0.280 448 V C -0.013 176.277 176.094 0.327 0.000 1.021 448 V CA -0.488 62.017 62.300 0.341 0.000 0.847 448 V CB 1.420 33.458 31.823 0.357 0.000 0.990 448 V HN 0.970 nan 8.190 nan 0.000 0.444 449 S N 4.730 120.640 115.700 0.350 0.000 2.542 449 S HA 0.926 5.394 4.470 -0.004 0.000 0.293 449 S C -1.186 173.645 174.600 0.384 0.000 1.089 449 S CA -0.652 57.648 58.200 0.167 0.000 0.961 449 S CB 1.813 65.095 63.200 0.138 0.000 1.062 449 S HN 0.762 nan 8.310 nan 0.000 0.483 450 Y N -1.278 119.046 120.300 0.040 0.000 2.677 450 Y HA 0.659 5.208 4.550 -0.002 0.000 0.334 450 Y C -3.565 172.197 175.900 -0.230 0.000 1.196 450 Y CA -2.874 55.139 58.100 -0.145 0.000 1.059 450 Y CB -0.124 38.187 38.460 -0.248 0.000 1.315 450 Y HN 0.337 nan 8.280 nan 0.000 0.455 451 P HA 0.233 nan 4.420 nan 0.000 0.271 451 P C -0.834 176.243 177.300 -0.371 0.000 1.220 451 P CA -0.120 62.744 63.100 -0.394 0.000 0.768 451 P CB 0.747 32.243 31.700 -0.339 0.000 0.848 452 R N 2.564 122.857 120.500 -0.345 0.000 2.428 452 R HA 0.382 4.720 4.340 -0.004 0.000 0.294 452 R C 0.062 176.235 176.300 -0.212 0.000 1.000 452 R CA -0.477 55.440 56.100 -0.305 0.000 0.960 452 R CB 0.665 30.801 30.300 -0.273 0.000 1.076 452 R HN 0.584 nan 8.270 nan 0.000 0.475 453 S N 4.004 119.521 115.700 -0.305 0.000 2.560 453 S HA 0.156 4.623 4.470 -0.004 0.000 0.284 453 S C -0.057 174.496 174.600 -0.079 0.000 1.327 453 S CA -0.523 57.494 58.200 -0.305 0.000 1.055 453 S CB 0.159 63.136 63.200 -0.372 0.000 0.868 453 S HN 0.461 nan 8.310 nan 0.000 0.506 454 F N 0.000 119.890 119.950 -0.100 0.000 2.286 454 F HA 0.000 4.528 4.527 0.002 0.000 0.279 454 F CA 0.000 57.985 58.000 -0.024 0.000 1.383 454 F CB 0.000 39.009 39.000 0.016 0.000 1.145 454 F HN 0.000 nan 8.300 nan 0.000 0.574