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 2v8e_1_A DATA FIRST_RESID 321 DATA SEQUENCE GLKPcDYPDI KHGGLYHENX RRPYFPVAVG KYYSYYcDEH FETPSGSYWD DATA SEQUENCE HIHcTQDGWS PAVPcLRKcY FPYLENGYNQ NHGRKFVQGK SIDVAcHPGY DATA SEQUENCE ALPKAQTTVT cXENGWSPTP RcIRVKTcSK SSIDIENGFI SESQYTYALK DATA SEQUENCE EKAKYQcKLG YVTADGETSG SITcGKDGWS AQPTcI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 321 G HA2 0.000 nan 3.960 nan 0.000 0.244 321 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 321 G C 0.000 174.890 174.900 -0.016 0.000 0.946 321 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 322 L N 3.281 124.491 121.223 -0.022 0.000 2.598 322 L HA 0.387 4.729 4.340 0.002 0.000 0.241 322 L C 0.804 177.652 176.870 -0.036 0.000 1.244 322 L CA -0.178 54.646 54.840 -0.026 0.000 1.198 322 L CB -0.102 41.940 42.059 -0.028 0.000 1.448 322 L HN 0.512 nan 8.230 nan 0.000 0.406 323 K N 2.515 122.897 120.400 -0.030 0.000 2.230 323 K HA 0.288 4.609 4.320 0.002 0.000 0.253 323 K C -2.055 174.523 176.600 -0.038 0.000 1.008 323 K CA -1.056 55.214 56.287 -0.028 0.000 0.910 323 K CB 0.674 33.166 32.500 -0.013 0.000 0.994 323 K HN 0.311 nan 8.250 nan 0.000 0.495 324 P HA 0.191 nan 4.420 nan 0.000 0.276 324 P C -0.801 176.484 177.300 -0.024 0.000 1.252 324 P CA -0.628 62.449 63.100 -0.038 0.000 0.802 324 P CB 0.642 32.339 31.700 -0.006 0.000 1.035 325 c N 1.055 119.614 118.600 -0.069 0.000 2.539 325 c HA 0.371 4.943 4.570 0.002 0.000 0.392 325 c C 0.569 174.803 174.090 0.240 0.000 1.269 325 c CA -0.007 56.266 56.329 -0.093 0.000 2.250 325 c CB -0.200 41.997 42.510 -0.522 0.000 2.584 325 c HN 0.569 nan 8.230 nan 0.000 0.589 326 D N -0.536 120.076 120.400 0.354 0.000 2.326 326 D HA 0.195 4.836 4.640 0.002 0.000 0.251 326 D C -0.479 176.193 176.300 0.620 0.000 1.023 326 D CA -0.297 54.002 54.000 0.498 0.000 0.966 326 D CB 0.664 41.635 40.800 0.285 0.000 1.156 326 D HN 0.571 nan 8.370 nan 0.000 0.494 327 Y N 2.243 122.562 120.300 0.032 0.000 2.887 327 Y HA 0.013 4.564 4.550 0.002 0.000 0.350 327 Y C -1.779 173.921 175.900 -0.335 0.000 1.294 327 Y CA -0.949 56.757 58.100 -0.658 0.000 1.622 327 Y CB 0.006 38.045 38.460 -0.702 0.000 1.201 327 Y HN 0.026 nan 8.280 nan 0.000 0.546 328 P HA 0.009 nan 4.420 nan 0.000 0.271 328 P C -0.899 175.941 177.300 -0.768 0.000 1.233 328 P CA -0.022 62.460 63.100 -1.030 0.000 0.764 328 P CB 0.624 31.308 31.700 -1.692 0.000 0.825 329 D N 4.066 124.228 120.400 -0.397 0.000 2.483 329 D HA 0.133 4.775 4.640 0.002 0.000 0.220 329 D C -0.011 176.105 176.300 -0.307 0.000 1.173 329 D CA -0.339 53.503 54.000 -0.262 0.000 0.964 329 D CB -0.552 40.169 40.800 -0.131 0.000 1.046 329 D HN 0.239 nan 8.370 nan 0.000 0.517 330 I N 3.607 123.946 120.570 -0.384 0.000 2.421 330 I HA 0.063 4.234 4.170 0.002 0.000 0.291 330 I C 0.765 176.693 176.117 -0.316 0.000 1.089 330 I CA -0.399 60.674 61.300 -0.378 0.000 1.354 330 I CB 0.335 38.061 38.000 -0.456 0.000 1.413 330 I HN -0.056 nan 8.210 nan 0.000 0.513 331 K N 6.158 126.372 120.400 -0.310 0.000 2.312 331 K HA 0.177 4.498 4.320 0.002 0.000 0.287 331 K C 0.361 176.671 176.600 -0.484 0.000 1.062 331 K CA -0.243 55.779 56.287 -0.442 0.000 0.934 331 K CB 0.412 32.658 32.500 -0.423 0.000 1.027 331 K HN 0.596 nan 8.250 nan 0.000 0.478 332 H N -0.743 118.119 119.070 -0.346 0.000 3.132 332 H HA -0.159 4.398 4.556 0.002 0.000 0.237 332 H C 0.634 175.788 175.328 -0.289 0.000 1.189 332 H CA 1.178 56.915 56.048 -0.517 0.000 1.129 332 H CB -1.408 27.613 29.762 -1.235 0.000 1.225 332 H HN 0.844 nan 8.280 nan 0.000 0.323 333 G N -1.611 107.085 108.800 -0.173 0.000 2.772 333 G HA2 0.693 4.655 3.960 0.002 0.000 0.284 333 G HA3 0.693 4.655 3.960 0.002 0.000 0.284 333 G C -0.278 174.314 174.900 -0.515 0.000 1.217 333 G CA 0.183 45.131 45.100 -0.254 0.000 0.831 333 G HN 0.820 nan 8.290 nan 0.000 0.523 334 G N -1.550 106.689 108.800 -0.933 0.000 2.355 334 G HA2 0.513 4.474 3.960 0.002 0.000 0.296 334 G HA3 0.513 4.474 3.960 0.002 0.000 0.296 334 G C -1.607 172.802 174.900 -0.819 0.000 1.507 334 G CA -0.865 43.739 45.100 -0.826 0.000 0.823 334 G HN 0.650 nan 8.290 nan 0.000 0.569 335 L N 0.674 121.681 121.223 -0.362 0.000 2.350 335 L HA 0.455 4.797 4.340 0.002 0.000 0.275 335 L C -0.048 176.851 176.870 0.048 0.000 1.099 335 L CA -0.865 53.895 54.840 -0.132 0.000 0.808 335 L CB 0.808 42.802 42.059 -0.108 0.000 1.149 335 L HN 0.549 nan 8.230 nan 0.000 0.442 336 Y N 1.790 122.209 120.300 0.198 0.000 2.299 336 Y HA 0.088 4.639 4.550 0.002 0.000 0.335 336 Y C 0.959 176.946 175.900 0.145 0.000 1.287 336 Y CA -0.092 58.090 58.100 0.137 0.000 1.424 336 Y CB 0.225 38.700 38.460 0.026 0.000 1.326 336 Y HN 0.486 nan 8.280 nan 0.000 0.567 337 H N 0.161 119.420 119.070 0.314 0.000 2.741 337 H HA -0.238 4.319 4.556 0.002 0.000 0.305 337 H C 1.640 177.070 175.328 0.171 0.000 1.169 337 H CA 1.025 57.195 56.048 0.204 0.000 1.144 337 H CB -1.111 28.771 29.762 0.199 0.000 1.397 337 H HN 0.893 nan 8.280 nan 0.000 0.409 338 E N 1.073 121.415 120.200 0.237 0.000 2.147 338 E HA -0.205 4.147 4.350 0.002 0.000 0.199 338 E C 1.114 177.795 176.600 0.134 0.000 1.005 338 E CA 1.286 57.795 56.400 0.181 0.000 0.810 338 E CB 0.179 29.961 29.700 0.137 0.000 0.736 338 E HN 0.826 nan 8.360 nan 0.000 0.460 342 R N 2.535 123.130 120.500 0.158 0.000 2.312 342 R HA 0.388 4.729 4.340 0.002 0.000 0.311 342 R C -2.278 173.959 176.300 -0.105 0.000 1.004 342 R CA -1.492 54.634 56.100 0.043 0.000 0.902 342 R CB 1.017 31.227 30.300 -0.151 0.000 1.073 342 R HN -0.082 nan 8.270 nan 0.000 0.457 343 P HA 0.178 nan 4.420 nan 0.000 0.301 343 P C -0.900 176.461 177.300 0.102 0.000 1.348 343 P CA -0.396 62.775 63.100 0.118 0.000 0.826 343 P CB 0.838 32.602 31.700 0.106 0.000 0.945 344 Y N 0.806 121.229 120.300 0.205 0.000 2.466 344 Y HA 0.176 4.727 4.550 0.002 0.000 0.272 344 Y C 0.882 176.779 175.900 -0.004 0.000 1.169 344 Y CA -0.094 58.026 58.100 0.033 0.000 1.285 344 Y CB -0.206 38.220 38.460 -0.057 0.000 1.078 344 Y HN 0.198 nan 8.280 nan 0.000 0.523 345 F N 2.793 122.913 119.950 0.284 0.000 2.429 345 F HA 0.264 4.792 4.527 0.002 0.000 0.348 345 F C -1.447 174.453 175.800 0.167 0.000 1.109 345 F CA -3.059 55.098 58.000 0.262 0.000 1.232 345 F CB -0.231 38.963 39.000 0.323 0.000 1.157 345 F HN -0.100 nan 8.300 nan 0.000 0.564 346 P HA 0.044 nan 4.420 nan 0.000 0.269 346 P C -0.803 176.588 177.300 0.151 0.000 1.211 346 P CA -0.046 63.236 63.100 0.304 0.000 0.781 346 P CB 0.909 32.712 31.700 0.172 0.000 0.877 347 V N 1.175 121.148 119.914 0.099 0.000 2.555 347 V HA 0.493 4.614 4.120 0.002 0.000 0.302 347 V C 0.566 176.622 176.094 -0.063 0.000 1.038 347 V CA -0.921 61.338 62.300 -0.068 0.000 0.887 347 V CB 1.464 33.197 31.823 -0.149 0.000 0.991 347 V HN 0.839 nan 8.190 nan 0.000 0.434 348 A N 4.148 126.922 122.820 -0.076 0.000 2.445 348 A HA 0.534 4.855 4.320 0.002 0.000 0.242 348 A C 0.319 177.837 177.584 -0.110 0.000 1.075 348 A CA -0.182 51.808 52.037 -0.078 0.000 0.777 348 A CB 0.314 19.276 19.000 -0.065 0.000 1.013 348 A HN 1.323 nan 8.150 nan 0.000 0.493 349 V N 0.916 120.765 119.914 -0.108 0.000 3.178 349 V HA 0.494 4.616 4.120 0.002 0.000 0.306 349 V C 1.481 177.534 176.094 -0.068 0.000 1.107 349 V CA 0.273 62.503 62.300 -0.115 0.000 1.195 349 V CB -0.079 31.684 31.823 -0.101 0.000 0.993 349 V HN 2.501 nan 8.190 nan 0.000 0.493 350 G N 1.929 110.714 108.800 -0.024 0.000 2.336 350 G HA2 -0.239 3.722 3.960 0.002 0.000 0.233 350 G HA3 -0.239 3.722 3.960 0.002 0.000 0.233 350 G C 0.333 175.287 174.900 0.090 0.000 1.053 350 G CA 0.281 45.405 45.100 0.041 0.000 0.625 350 G HN 0.872 nan 8.290 nan 0.000 0.511 351 K N 1.025 121.396 120.400 -0.047 0.000 2.412 351 K HA 0.482 4.803 4.320 0.002 0.000 0.281 351 K C -0.149 176.404 176.600 -0.079 0.000 1.027 351 K CA 0.350 56.515 56.287 -0.204 0.000 0.989 351 K CB 0.307 32.648 32.500 -0.266 0.000 0.935 351 K HN 0.651 nan 8.250 nan 0.000 0.475 352 Y N 0.203 120.355 120.300 -0.246 0.000 2.545 352 Y HA 0.562 5.113 4.550 0.002 0.000 0.348 352 Y C -1.278 174.429 175.900 -0.321 0.000 1.002 352 Y CA -1.497 56.498 58.100 -0.174 0.000 1.039 352 Y CB 0.876 39.112 38.460 -0.372 0.000 1.271 352 Y HN 0.327 nan 8.280 nan 0.000 0.467 353 Y N 0.672 121.214 120.300 0.404 0.000 2.477 353 Y HA 0.524 5.075 4.550 0.002 0.000 0.347 353 Y C -0.098 176.120 175.900 0.530 0.000 0.981 353 Y CA -1.365 56.967 58.100 0.387 0.000 1.033 353 Y CB 2.489 41.109 38.460 0.266 0.000 1.245 353 Y HN 0.813 nan 8.280 nan 0.000 0.455 354 S N 2.881 119.025 115.700 0.741 0.000 2.564 354 S HA 0.542 5.013 4.470 0.002 0.000 0.278 354 S C -0.951 173.980 174.600 0.551 0.000 1.333 354 S CA -0.318 58.168 58.200 0.478 0.000 1.048 354 S CB 0.061 63.509 63.200 0.414 0.000 0.900 354 S HN 0.645 nan 8.310 nan 0.000 0.505 355 Y N -0.017 120.454 120.300 0.284 0.000 2.625 355 Y HA 0.755 5.306 4.550 0.002 0.000 0.338 355 Y C -1.122 174.790 175.900 0.020 0.000 1.123 355 Y CA -1.901 56.197 58.100 -0.005 0.000 1.046 355 Y CB 0.724 39.081 38.460 -0.172 0.000 1.299 355 Y HN 0.792 nan 8.280 nan 0.000 0.464 356 Y N -0.741 119.413 120.300 -0.244 0.000 2.598 356 Y HA 0.870 5.421 4.550 0.002 0.000 0.340 356 Y C -1.188 174.740 175.900 0.047 0.000 1.038 356 Y CA -2.208 55.795 58.100 -0.162 0.000 1.100 356 Y CB 1.158 39.434 38.460 -0.307 0.000 1.281 356 Y HN 0.877 nan 8.280 nan 0.000 0.488 357 c N 2.114 120.909 118.600 0.325 0.000 2.493 357 c HA 0.422 4.993 4.570 0.002 0.000 0.326 357 c C -0.375 173.957 174.090 0.402 0.000 1.200 357 c CA -0.657 55.849 56.329 0.295 0.000 1.739 357 c CB 1.103 43.789 42.510 0.293 0.000 2.300 357 c HN 0.805 nan 8.230 nan 0.000 0.500 358 D N 1.034 121.633 120.400 0.332 0.000 2.371 358 D HA 0.086 4.727 4.640 0.002 0.000 0.242 358 D C 0.266 176.746 176.300 0.300 0.000 1.218 358 D CA 0.049 54.232 54.000 0.305 0.000 0.945 358 D CB 0.370 41.324 40.800 0.257 0.000 1.137 358 D HN 0.647 nan 8.370 nan 0.000 0.464 359 E N -0.439 119.849 120.200 0.147 0.000 2.481 359 E HA -0.133 4.219 4.350 0.002 0.000 0.263 359 E C -0.297 176.283 176.600 -0.033 0.000 0.992 359 E CA 0.290 56.644 56.400 -0.078 0.000 0.938 359 E CB 0.072 29.601 29.700 -0.284 0.000 0.933 359 E HN 0.549 nan 8.360 nan 0.000 0.453 360 H N 0.112 119.227 119.070 0.076 0.000 3.636 360 H HA -0.181 4.377 4.556 0.002 0.000 0.179 360 H C -0.908 174.169 175.328 -0.417 0.000 0.968 360 H CA 1.029 56.999 56.048 -0.130 0.000 1.220 360 H CB -1.569 28.093 29.762 -0.167 0.000 1.023 360 H HN 0.329 nan 8.280 nan 0.000 0.366 361 F N 0.193 120.200 119.950 0.095 0.000 2.593 361 F HA 0.637 5.166 4.527 0.002 0.000 0.320 361 F C 0.245 176.099 175.800 0.091 0.000 1.060 361 F CA -0.619 57.424 58.000 0.072 0.000 0.940 361 F CB 2.122 41.168 39.000 0.076 0.000 1.268 361 F HN -0.009 nan 8.300 nan 0.000 0.475 362 E N -0.438 119.920 120.200 0.263 0.000 2.429 362 E HA 0.376 4.727 4.350 0.002 0.000 0.276 362 E C -1.160 175.539 176.600 0.164 0.000 0.953 362 E CA -0.879 55.627 56.400 0.177 0.000 0.787 362 E CB 2.578 32.338 29.700 0.100 0.000 1.307 362 E HN 0.673 nan 8.360 nan 0.000 0.458 363 T N -1.761 112.851 114.554 0.096 0.000 2.849 363 T HA 0.256 4.607 4.350 0.002 0.000 0.284 363 T C -2.007 172.729 174.700 0.060 0.000 1.004 363 T CA -1.552 60.597 62.100 0.082 0.000 1.021 363 T CB 1.028 69.861 68.868 -0.058 0.000 1.013 363 T HN 0.124 nan 8.240 nan 0.000 0.527 364 P HA -0.040 nan 4.420 nan 0.000 0.226 364 P C 1.400 178.708 177.300 0.013 0.000 1.146 364 P CA 0.836 63.968 63.100 0.052 0.000 0.773 364 P CB -0.150 31.590 31.700 0.066 0.000 0.772 365 S N -2.573 113.112 115.700 -0.025 0.000 2.528 365 S HA 0.261 4.733 4.470 0.002 0.000 0.219 365 S C 1.643 176.213 174.600 -0.051 0.000 0.985 365 S CA 0.507 58.671 58.200 -0.061 0.000 0.914 365 S CB -0.848 62.269 63.200 -0.138 0.000 0.776 365 S HN 0.239 nan 8.310 nan 0.000 0.526 366 G N 1.205 109.989 108.800 -0.027 0.000 2.141 366 G HA2 -0.231 3.731 3.960 0.002 0.000 0.231 366 G HA3 -0.231 3.731 3.960 0.002 0.000 0.231 366 G C 0.113 175.012 174.900 -0.001 0.000 0.984 366 G CA 0.239 45.337 45.100 -0.004 0.000 0.660 366 G HN 1.330 nan 8.290 nan 0.000 0.525 367 S N -0.831 114.841 115.700 -0.047 0.000 2.739 367 S HA 0.709 5.181 4.470 0.002 0.000 0.306 367 S C 0.982 175.599 174.600 0.029 0.000 1.115 367 S CA -0.018 58.158 58.200 -0.040 0.000 0.985 367 S CB 1.190 64.243 63.200 -0.244 0.000 1.133 367 S HN 1.289 nan 8.310 nan 0.000 0.541 368 Y N -0.530 119.825 120.300 0.092 0.000 2.544 368 Y HA 0.393 4.945 4.550 0.002 0.000 0.286 368 Y C 0.489 176.525 175.900 0.226 0.000 1.141 368 Y CA -0.896 57.303 58.100 0.164 0.000 1.299 368 Y CB -0.084 38.490 38.460 0.191 0.000 1.030 368 Y HN 0.723 nan 8.280 nan 0.000 0.543 369 W N 0.429 121.405 121.300 -0.540 0.000 3.083 369 W HA 0.697 5.358 4.660 0.002 0.000 0.333 369 W C -1.796 174.394 176.519 -0.549 0.000 1.217 369 W CA -0.882 56.154 57.345 -0.515 0.000 1.170 369 W CB 1.736 30.937 29.460 -0.431 0.000 1.437 369 W HN -0.075 nan 8.180 nan 0.000 0.557 370 D N -0.592 119.381 120.400 -0.713 0.000 3.213 370 D HA 0.293 4.934 4.640 0.002 0.000 0.357 370 D C -1.729 174.286 176.300 -0.475 0.000 1.446 370 D CA -0.358 53.169 54.000 -0.788 0.000 0.893 370 D CB 1.033 41.514 40.800 -0.532 0.000 1.466 370 D HN 0.567 nan 8.370 nan 0.000 0.541 371 H N -0.433 118.680 119.070 0.070 0.000 2.538 371 H HA 0.643 5.201 4.556 0.002 0.000 0.353 371 H C -0.483 175.014 175.328 0.282 0.000 1.109 371 H CA -0.504 55.689 56.048 0.243 0.000 1.192 371 H CB 1.770 31.527 29.762 -0.007 0.000 1.555 371 H HN 0.061 nan 8.280 nan 0.000 0.518 372 I N 3.979 124.765 120.570 0.361 0.000 2.339 372 I HA 0.153 4.324 4.170 0.002 0.000 0.290 372 I C -0.206 176.091 176.117 0.301 0.000 0.994 372 I CA -0.463 60.936 61.300 0.165 0.000 1.191 372 I CB 0.551 38.424 38.000 -0.211 0.000 1.343 372 I HN 0.533 nan 8.210 nan 0.000 0.458 373 H N 4.475 123.814 119.070 0.449 0.000 2.473 373 H HA 0.169 4.726 4.556 0.002 0.000 0.327 373 H C -0.506 175.008 175.328 0.310 0.000 1.105 373 H CA -0.558 55.720 56.048 0.384 0.000 1.280 373 H CB 2.174 32.039 29.762 0.171 0.000 1.450 373 H HN 0.602 nan 8.280 nan 0.000 0.492 374 c N 5.373 124.044 118.600 0.119 0.000 2.289 374 c HA 0.324 4.896 4.570 0.002 0.000 0.340 374 c C 0.568 174.543 174.090 -0.192 0.000 1.152 374 c CA -0.181 55.871 56.329 -0.462 0.000 1.650 374 c CB -1.700 40.343 42.510 -0.779 0.000 2.203 374 c HN 0.735 nan 8.230 nan 0.000 0.511 375 T N 4.515 118.982 114.554 -0.144 0.000 2.884 375 T HA 0.224 4.575 4.350 0.002 0.000 0.277 375 T C 1.318 175.951 174.700 -0.111 0.000 0.976 375 T CA -0.400 61.653 62.100 -0.080 0.000 0.956 375 T CB 1.230 70.084 68.868 -0.022 0.000 1.113 375 T HN 0.760 nan 8.240 nan 0.000 0.554 376 Q N 0.331 120.088 119.800 -0.072 0.000 2.291 376 Q HA -0.028 4.313 4.340 0.002 0.000 0.205 376 Q C 0.225 176.191 176.000 -0.056 0.000 0.970 376 Q CA 1.194 56.959 55.803 -0.064 0.000 0.876 376 Q CB 0.043 28.755 28.738 -0.044 0.000 0.935 376 Q HN 0.452 nan 8.270 nan 0.000 0.455 377 D N 0.424 120.797 120.400 -0.046 0.000 2.463 377 D HA 0.265 4.907 4.640 0.002 0.000 0.224 377 D C 0.567 176.852 176.300 -0.026 0.000 1.174 377 D CA 0.747 54.730 54.000 -0.028 0.000 0.829 377 D CB 1.027 41.821 40.800 -0.010 0.000 0.993 377 D HN 0.389 nan 8.370 nan 0.000 0.497 378 G N 0.496 109.251 108.800 -0.074 0.000 2.337 378 G HA2 -0.161 3.801 3.960 0.002 0.000 0.197 378 G HA3 -0.161 3.801 3.960 0.002 0.000 0.197 378 G C -1.569 173.258 174.900 -0.122 0.000 1.238 378 G CA -1.051 43.996 45.100 -0.089 0.000 1.119 378 G HN 0.145 nan 8.290 nan 0.000 0.514 379 W N 0.666 121.983 121.300 0.027 0.000 2.376 379 W HA 0.673 5.335 4.660 0.002 0.000 0.322 379 W C 0.592 177.123 176.519 0.021 0.000 1.160 379 W CA 0.166 57.528 57.345 0.028 0.000 1.218 379 W CB 1.992 31.442 29.460 -0.016 0.000 1.205 379 W HN 0.570 nan 8.180 nan 0.000 0.559 380 S N 4.250 120.157 115.700 0.346 0.000 2.557 380 S HA 0.506 4.977 4.470 0.002 0.000 0.291 380 S C -2.443 172.300 174.600 0.238 0.000 1.116 380 S CA -1.770 56.565 58.200 0.225 0.000 0.992 380 S CB 1.079 64.383 63.200 0.174 0.000 1.028 380 S HN 0.087 nan 8.310 nan 0.000 0.484 381 P HA 0.187 nan 4.420 nan 0.000 0.272 381 P C 0.114 177.455 177.300 0.068 0.000 1.223 381 P CA -0.140 63.021 63.100 0.101 0.000 0.784 381 P CB 0.623 32.381 31.700 0.096 0.000 0.923 382 A N 2.206 125.065 122.820 0.065 0.000 2.066 382 A HA 0.037 4.358 4.320 0.002 0.000 0.218 382 A C 0.984 178.580 177.584 0.020 0.000 1.157 382 A CA 1.219 53.287 52.037 0.052 0.000 0.670 382 A CB -0.361 18.670 19.000 0.051 0.000 0.804 382 A HN 0.391 nan 8.150 nan 0.000 0.453 383 V N 1.407 121.335 119.914 0.023 0.000 2.405 383 V HA 0.165 4.286 4.120 0.002 0.000 0.253 383 V C -1.744 174.370 176.094 0.033 0.000 0.963 383 V CA -0.696 61.616 62.300 0.021 0.000 1.003 383 V CB 1.187 33.038 31.823 0.048 0.000 1.251 383 V HN 0.300 nan 8.190 nan 0.000 0.520 384 P HA -0.120 nan 4.420 nan 0.000 0.217 384 P C 0.472 177.890 177.300 0.198 0.000 1.151 384 P CA 1.065 64.168 63.100 0.004 0.000 0.849 384 P CB 0.293 31.698 31.700 -0.491 0.000 0.787 385 c N 0.647 119.326 118.600 0.132 0.000 2.301 385 c HA 0.544 5.115 4.570 0.002 0.000 0.323 385 c C 0.279 174.522 174.090 0.255 0.000 1.265 385 c CA -0.715 55.739 56.329 0.208 0.000 1.503 385 c CB -0.472 42.122 42.510 0.140 0.000 2.195 385 c HN 0.083 nan 8.230 nan 0.000 0.477 386 L N 3.160 124.552 121.223 0.282 0.000 2.331 386 L HA 0.592 4.933 4.340 0.002 0.000 0.275 386 L C 0.557 177.591 176.870 0.274 0.000 1.022 386 L CA -0.570 54.422 54.840 0.254 0.000 0.812 386 L CB 0.812 42.950 42.059 0.132 0.000 1.257 386 L HN 0.612 nan 8.230 nan 0.000 0.435 387 R N 2.149 122.717 120.500 0.113 0.000 2.643 387 R HA 0.164 4.505 4.340 0.002 0.000 0.270 387 R C -0.493 175.620 176.300 -0.311 0.000 1.061 387 R CA -0.199 55.661 56.100 -0.401 0.000 1.107 387 R CB 0.618 30.644 30.300 -0.456 0.000 0.999 387 R HN 0.507 nan 8.270 nan 0.000 0.460 388 K N 4.368 124.527 120.400 -0.402 0.000 2.449 388 K HA 0.252 4.573 4.320 0.002 0.000 0.257 388 K C -1.532 174.937 176.600 -0.218 0.000 0.989 388 K CA -0.679 55.486 56.287 -0.203 0.000 0.916 388 K CB 0.884 33.330 32.500 -0.091 0.000 1.136 388 K HN 0.574 nan 8.250 nan 0.000 0.439 389 c N 4.573 123.010 118.600 -0.272 0.000 2.369 389 c HA 0.360 4.932 4.570 0.002 0.000 0.358 389 c C -0.471 173.664 174.090 0.076 0.000 1.274 389 c CA -0.790 55.279 56.329 -0.434 0.000 1.935 389 c CB -0.875 40.823 42.510 -1.354 0.000 2.431 389 c HN 0.801 nan 8.230 nan 0.000 0.545 390 Y N 0.382 120.814 120.300 0.221 0.000 2.330 390 Y HA 0.658 5.209 4.550 0.002 0.000 0.336 390 Y C -0.657 175.641 175.900 0.664 0.000 1.036 390 Y CA -1.516 56.817 58.100 0.388 0.000 1.125 390 Y CB 0.289 38.889 38.460 0.233 0.000 1.194 390 Y HN 0.590 nan 8.280 nan 0.000 0.469 391 F N 7.722 128.056 119.950 0.639 0.000 2.444 391 F HA 0.431 4.959 4.527 0.002 0.000 0.360 391 F C -2.026 174.016 175.800 0.402 0.000 1.106 391 F CA -2.371 55.870 58.000 0.402 0.000 1.170 391 F CB 0.842 40.058 39.000 0.360 0.000 1.113 391 F HN 0.468 nan 8.300 nan 0.000 0.521 392 P HA 0.011 nan 4.420 nan 0.000 0.277 392 P C -1.344 175.961 177.300 0.009 0.000 1.271 392 P CA -0.184 63.022 63.100 0.177 0.000 0.795 392 P CB 0.571 32.259 31.700 -0.020 0.000 1.101 393 Y N 0.584 120.652 120.300 -0.387 0.000 2.319 393 Y HA 0.354 4.905 4.550 0.002 0.000 0.328 393 Y C -0.409 175.347 175.900 -0.240 0.000 1.133 393 Y CA -0.174 57.606 58.100 -0.534 0.000 1.265 393 Y CB 0.149 38.216 38.460 -0.654 0.000 1.218 393 Y HN 0.083 nan 8.280 nan 0.000 0.508 394 L N 7.300 127.958 121.223 -0.940 0.000 2.277 394 L HA 0.280 4.621 4.340 0.002 0.000 0.284 394 L C 1.032 177.283 176.870 -1.033 0.000 1.028 394 L CA -0.284 54.118 54.840 -0.730 0.000 0.835 394 L CB 1.241 43.024 42.059 -0.460 0.000 1.215 394 L HN 0.785 nan 8.230 nan 0.000 0.425 395 E N 1.443 121.245 120.200 -0.663 0.000 2.152 395 E HA -0.174 4.177 4.350 0.002 0.000 0.192 395 E C 0.322 176.623 176.600 -0.499 0.000 0.983 395 E CA 1.178 57.343 56.400 -0.390 0.000 0.818 395 E CB -0.042 29.623 29.700 -0.059 0.000 0.758 395 E HN 0.688 nan 8.360 nan 0.000 0.467 396 N N 0.510 118.830 118.700 -0.633 0.000 2.380 396 N HA 0.270 5.012 4.740 0.002 0.000 0.255 396 N C -0.558 174.266 175.510 -1.144 0.000 1.158 396 N CA -0.049 52.435 53.050 -0.944 0.000 0.878 396 N CB 1.530 39.322 38.487 -1.158 0.000 1.138 396 N HN 0.230 nan 8.380 nan 0.000 0.509 397 G N -0.392 107.678 108.800 -1.218 0.000 2.682 397 G HA2 0.363 4.324 3.960 0.002 0.000 0.290 397 G HA3 0.363 4.324 3.960 0.002 0.000 0.290 397 G C -1.777 172.694 174.900 -0.714 0.000 1.425 397 G CA -0.612 43.949 45.100 -0.899 0.000 0.807 397 G HN 0.071 nan 8.290 nan 0.000 0.482 398 Y N 0.949 121.145 120.300 -0.173 0.000 2.336 398 Y HA 0.332 4.884 4.550 0.004 0.000 0.335 398 Y C 0.892 176.740 175.900 -0.087 0.000 1.046 398 Y CA -0.499 57.581 58.100 -0.034 0.000 1.198 398 Y CB 1.096 39.576 38.460 0.034 0.000 1.182 398 Y HN 0.209 nan 8.280 nan 0.000 0.502 399 N N 3.659 122.402 118.700 0.071 0.000 2.419 399 N HA 0.156 4.898 4.740 0.002 0.000 0.277 399 N C -0.319 175.241 175.510 0.084 0.000 1.006 399 N CA -0.290 52.789 53.050 0.049 0.000 0.923 399 N CB 1.825 40.355 38.487 0.073 0.000 1.140 399 N HN 0.770 nan 8.380 nan 0.000 0.488 400 Q N 0.505 120.321 119.800 0.028 0.000 2.123 400 Q HA 0.257 4.599 4.340 0.002 0.000 0.244 400 Q C 0.295 176.299 176.000 0.007 0.000 0.769 400 Q CA 0.016 55.829 55.803 0.018 0.000 0.938 400 Q CB 0.798 29.523 28.738 -0.022 0.000 1.170 400 Q HN 0.445 nan 8.270 nan 0.000 0.469 401 N N -0.066 118.603 118.700 -0.052 0.000 2.171 401 N HA -0.010 4.731 4.740 0.002 0.000 0.212 401 N C -0.587 175.054 175.510 0.218 0.000 1.184 401 N CA -0.030 53.003 53.050 -0.028 0.000 0.888 401 N CB 0.408 38.668 38.487 -0.379 0.000 1.038 401 N HN 0.328 nan 8.380 nan 0.000 0.517 402 H N 0.579 119.757 119.070 0.180 0.000 3.248 402 H HA 0.079 4.636 4.556 0.002 0.000 0.258 402 H C 1.088 176.565 175.328 0.248 0.000 0.923 402 H CA 1.167 57.395 56.048 0.299 0.000 1.416 402 H CB -0.030 29.910 29.762 0.296 0.000 1.523 402 H HN 0.474 nan 8.280 nan 0.000 0.528 403 G N 4.456 113.464 108.800 0.347 0.000 2.201 403 G HA2 -0.223 3.738 3.960 0.002 0.000 0.212 403 G HA3 -0.223 3.738 3.960 0.002 0.000 0.212 403 G C 0.210 175.205 174.900 0.158 0.000 0.994 403 G CA -0.252 44.933 45.100 0.141 0.000 0.644 403 G HN 0.626 nan 8.290 nan 0.000 0.508 404 R N 0.682 121.310 120.500 0.213 0.000 2.441 404 R HA 0.546 4.887 4.340 0.002 0.000 0.284 404 R C -0.098 176.182 176.300 -0.033 0.000 1.070 404 R CA -0.297 55.809 56.100 0.010 0.000 1.047 404 R CB 0.685 30.953 30.300 -0.053 0.000 1.016 404 R HN -0.032 nan 8.270 nan 0.000 0.477 405 K N 2.643 122.869 120.400 -0.289 0.000 2.138 405 K HA 0.417 4.738 4.320 0.002 0.000 0.263 405 K C -0.780 175.487 176.600 -0.555 0.000 0.965 405 K CA -0.357 55.819 56.287 -0.184 0.000 0.868 405 K CB 1.219 33.681 32.500 -0.064 0.000 1.083 405 K HN 0.336 nan 8.250 nan 0.000 0.443 406 F N -0.058 119.959 119.950 0.112 0.000 2.565 406 F HA 0.282 4.810 4.527 0.002 0.000 0.313 406 F C 0.211 175.975 175.800 -0.059 0.000 1.091 406 F CA -1.104 56.934 58.000 0.064 0.000 0.915 406 F CB 1.660 40.768 39.000 0.180 0.000 1.208 406 F HN 0.068 nan 8.300 nan 0.000 0.453 407 V N 2.852 122.846 119.914 0.134 0.000 2.834 407 V HA 0.212 4.333 4.120 0.002 0.000 0.301 407 V C 0.100 176.199 176.094 0.009 0.000 1.066 407 V CA -0.406 61.918 62.300 0.040 0.000 1.052 407 V CB 1.569 33.421 31.823 0.049 0.000 1.021 407 V HN 0.845 nan 8.190 nan 0.000 0.480 408 Q N 3.139 122.919 119.800 -0.035 0.000 2.310 408 Q HA 0.208 4.550 4.340 0.002 0.000 0.315 408 Q C 1.065 177.065 176.000 0.000 0.000 1.081 408 Q CA 1.297 57.072 55.803 -0.046 0.000 0.981 408 Q CB 0.241 28.974 28.738 -0.009 0.000 1.184 408 Q HN 1.320 nan 8.270 nan 0.000 0.389 409 G N 2.799 111.596 108.800 -0.005 0.000 2.194 409 G HA2 -0.187 3.774 3.960 0.002 0.000 0.236 409 G HA3 -0.187 3.774 3.960 0.002 0.000 0.236 409 G C -0.339 174.586 174.900 0.042 0.000 0.987 409 G CA -0.138 44.976 45.100 0.023 0.000 0.635 409 G HN 0.494 nan 8.290 nan 0.000 0.520 410 K N 0.977 121.409 120.400 0.053 0.000 2.205 410 K HA 0.595 4.917 4.320 0.002 0.000 0.279 410 K C -0.253 176.404 176.600 0.095 0.000 1.027 410 K CA -0.161 56.177 56.287 0.086 0.000 0.932 410 K CB 1.676 34.270 32.500 0.157 0.000 1.032 410 K HN 0.134 nan 8.250 nan 0.000 0.466 411 S N 2.982 118.718 115.700 0.061 0.000 2.475 411 S HA 0.625 5.096 4.470 0.002 0.000 0.298 411 S C -0.571 174.009 174.600 -0.033 0.000 1.119 411 S CA -0.812 57.419 58.200 0.051 0.000 1.085 411 S CB 0.480 63.700 63.200 0.033 0.000 1.028 411 S HN 0.336 nan 8.310 nan 0.000 0.489 412 I N 3.180 123.711 120.570 -0.064 0.000 2.582 412 I HA 0.373 4.545 4.170 0.002 0.000 0.292 412 I C -0.709 175.322 176.117 -0.144 0.000 1.066 412 I CA -0.874 60.307 61.300 -0.199 0.000 1.053 412 I CB 1.953 39.695 38.000 -0.429 0.000 1.241 412 I HN 0.491 nan 8.210 nan 0.000 0.421 413 D N 4.297 124.609 120.400 -0.147 0.000 2.382 413 D HA 0.342 4.983 4.640 0.002 0.000 0.245 413 D C -0.268 175.962 176.300 -0.116 0.000 1.120 413 D CA 0.181 54.119 54.000 -0.103 0.000 0.890 413 D CB 1.594 42.342 40.800 -0.086 0.000 1.201 413 D HN 0.087 nan 8.370 nan 0.000 0.433 414 V N 1.419 121.296 119.914 -0.062 0.000 2.407 414 V HA 0.587 4.709 4.120 0.002 0.000 0.291 414 V C -0.088 176.002 176.094 -0.007 0.000 1.018 414 V CA -1.004 61.276 62.300 -0.034 0.000 0.842 414 V CB 1.553 33.367 31.823 -0.016 0.000 0.996 414 V HN 0.657 nan 8.190 nan 0.000 0.426 415 A N 4.362 127.194 122.820 0.021 0.000 2.280 415 A HA 0.607 4.928 4.320 0.002 0.000 0.320 415 A C -0.033 177.669 177.584 0.197 0.000 1.366 415 A CA -0.259 51.840 52.037 0.102 0.000 0.938 415 A CB 0.116 19.162 19.000 0.077 0.000 1.157 415 A HN 0.830 nan 8.150 nan 0.000 0.536 416 c N 1.407 120.098 118.600 0.152 0.000 2.382 416 c HA 0.429 5.000 4.570 0.002 0.000 0.363 416 c C 0.998 175.231 174.090 0.237 0.000 1.213 416 c CA -0.425 55.956 56.329 0.086 0.000 2.363 416 c CB -0.014 42.540 42.510 0.073 0.000 2.397 416 c HN 0.909 nan 8.230 nan 0.000 0.573 417 H N 0.851 119.895 119.070 -0.042 0.000 2.745 417 H HA 0.133 4.689 4.556 0.001 0.000 0.373 417 H C -2.046 173.378 175.328 0.160 0.000 1.226 417 H CA -0.973 55.043 56.048 -0.054 0.000 1.435 417 H CB 0.091 29.704 29.762 -0.247 0.000 1.461 417 H HN 0.376 nan 8.280 nan 0.000 0.616 418 P HA -0.026 nan 4.420 nan 0.000 0.267 418 P C 0.646 178.061 177.300 0.193 0.000 1.205 418 P CA 1.131 64.343 63.100 0.186 0.000 0.765 418 P CB 0.613 32.383 31.700 0.116 0.000 0.828 419 G N 1.232 110.085 108.800 0.090 0.000 2.175 419 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 419 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 419 G C -0.419 174.343 174.900 -0.231 0.000 0.982 419 G CA -0.383 44.678 45.100 -0.066 0.000 0.641 419 G HN 0.461 nan 8.290 nan 0.000 0.527 420 Y N 0.592 120.896 120.300 0.007 0.000 2.446 420 Y HA 0.733 5.284 4.550 0.001 0.000 0.345 420 Y C 0.449 176.339 175.900 -0.017 0.000 0.984 420 Y CA -0.035 58.055 58.100 -0.016 0.000 1.058 420 Y CB 2.328 40.767 38.460 -0.035 0.000 1.220 420 Y HN 0.589 nan 8.280 nan 0.000 0.455 421 A N 2.411 125.292 122.820 0.102 0.000 2.564 421 A HA 0.784 5.105 4.320 0.002 0.000 0.288 421 A C -1.648 175.951 177.584 0.025 0.000 1.164 421 A CA -0.826 51.240 52.037 0.048 0.000 0.712 421 A CB 1.217 20.224 19.000 0.012 0.000 1.303 421 A HN 0.733 nan 8.150 nan 0.000 0.418 422 L N 0.842 122.066 121.223 0.002 0.000 2.454 422 L HA 0.461 4.802 4.340 0.002 0.000 0.256 422 L C -2.090 174.769 176.870 -0.018 0.000 1.136 422 L CA -1.896 52.932 54.840 -0.019 0.000 0.804 422 L CB 1.495 43.536 42.059 -0.030 0.000 1.181 422 L HN 0.442 nan 8.230 nan 0.000 0.469 423 P HA 0.341 nan 4.420 nan 0.000 0.300 423 P C -1.570 175.721 177.300 -0.016 0.000 1.356 423 P CA -0.608 62.480 63.100 -0.020 0.000 0.823 423 P CB 0.897 32.584 31.700 -0.022 0.000 0.934 424 K N 2.273 122.665 120.400 -0.013 0.000 2.713 424 K HA 0.560 4.881 4.320 0.002 0.000 0.304 424 K C -1.415 175.178 176.600 -0.011 0.000 1.240 424 K CA -0.255 56.023 56.287 -0.014 0.000 1.080 424 K CB 1.091 33.581 32.500 -0.017 0.000 1.387 424 K HN 0.376 nan 8.250 nan 0.000 0.527 425 A N 3.326 126.141 122.820 -0.009 0.000 2.893 425 A HA 0.329 4.650 4.320 0.002 0.000 0.333 425 A C -0.273 177.308 177.584 -0.005 0.000 1.152 425 A CA -0.544 51.487 52.037 -0.008 0.000 0.782 425 A CB 0.513 19.508 19.000 -0.008 0.000 1.108 425 A HN 0.588 nan 8.150 nan 0.000 0.469 426 Q N -0.278 119.518 119.800 -0.007 0.000 2.793 426 Q HA 0.270 4.611 4.340 0.002 0.000 0.220 426 Q C 1.339 177.334 176.000 -0.008 0.000 1.123 426 Q CA 1.345 57.145 55.803 -0.006 0.000 1.073 426 Q CB 0.335 29.069 28.738 -0.006 0.000 1.315 426 Q HN 0.657 nan 8.270 nan 0.000 0.619 427 T N -2.148 112.401 114.554 -0.008 0.000 2.986 427 T HA 0.179 4.530 4.350 0.002 0.000 0.264 427 T C -0.418 174.270 174.700 -0.021 0.000 0.964 427 T CA 0.496 62.590 62.100 -0.011 0.000 0.895 427 T CB 0.282 69.146 68.868 -0.007 0.000 1.163 427 T HN 0.709 nan 8.240 nan 0.000 0.517 428 T N 0.375 114.918 114.554 -0.019 0.000 2.906 428 T HA 0.727 5.078 4.350 0.002 0.000 0.295 428 T C -0.653 174.036 174.700 -0.018 0.000 1.061 428 T CA -0.619 61.466 62.100 -0.025 0.000 1.000 428 T CB 1.719 70.578 68.868 -0.015 0.000 1.103 428 T HN 0.353 nan 8.240 nan 0.000 0.486 429 V N -0.550 119.346 119.914 -0.030 0.000 2.448 429 V HA 0.811 4.932 4.120 0.002 0.000 0.295 429 V C -0.321 175.887 176.094 0.190 0.000 1.025 429 V CA -0.546 61.750 62.300 -0.007 0.000 0.859 429 V CB 1.111 32.778 31.823 -0.260 0.000 0.988 429 V HN 1.062 nan 8.190 nan 0.000 0.431 430 T N 4.338 119.055 114.554 0.271 0.000 2.895 430 T HA 0.477 4.828 4.350 0.002 0.000 0.283 430 T C -0.064 174.799 174.700 0.272 0.000 1.014 430 T CA -0.224 62.042 62.100 0.276 0.000 1.037 430 T CB 1.556 70.495 68.868 0.119 0.000 1.006 430 T HN 1.107 nan 8.240 nan 0.000 0.468 434 N N 1.050 119.755 118.700 0.009 0.000 2.336 434 N HA 0.284 5.025 4.740 0.002 0.000 0.189 434 N C 0.482 175.948 175.510 -0.075 0.000 1.113 434 N CA 1.243 54.295 53.050 0.003 0.000 0.858 434 N CB 1.446 39.949 38.487 0.026 0.000 0.970 434 N HN 0.436 nan 8.380 nan 0.000 0.471 435 G N -0.393 108.308 108.800 -0.166 0.000 2.362 435 G HA2 -0.149 3.812 3.960 0.002 0.000 0.517 435 G HA3 -0.149 3.812 3.960 0.002 0.000 0.517 435 G C -1.460 173.290 174.900 -0.250 0.000 1.256 435 G CA -1.079 43.858 45.100 -0.271 0.000 1.027 435 G HN 0.142 nan 8.290 nan 0.000 0.491 436 W N 0.633 121.825 121.300 -0.179 0.000 2.181 436 W HA 0.498 5.159 4.660 0.002 0.000 0.335 436 W C 0.943 177.388 176.519 -0.123 0.000 1.310 436 W CA 0.902 58.143 57.345 -0.173 0.000 1.226 436 W CB 1.265 30.563 29.460 -0.271 0.000 1.155 436 W HN 0.717 nan 8.180 nan 0.000 0.565 437 S N 5.155 120.986 115.700 0.219 0.000 2.779 437 S HA 0.435 4.906 4.470 0.002 0.000 0.293 437 S C -2.111 172.538 174.600 0.082 0.000 1.150 437 S CA -1.615 56.647 58.200 0.103 0.000 1.057 437 S CB 0.817 64.055 63.200 0.063 0.000 1.021 437 S HN 0.203 nan 8.310 nan 0.000 0.485 438 P HA 0.300 nan 4.420 nan 0.000 0.323 438 P C -0.308 176.993 177.300 0.001 0.000 1.309 438 P CA -0.310 62.799 63.100 0.015 0.000 0.739 438 P CB 0.026 31.719 31.700 -0.011 0.000 1.454 439 T N 2.031 116.568 114.554 -0.029 0.000 2.916 439 T HA 0.195 4.546 4.350 0.002 0.000 0.303 439 T C -2.001 172.587 174.700 -0.187 0.000 1.025 439 T CA -0.577 61.478 62.100 -0.076 0.000 1.142 439 T CB -0.584 68.250 68.868 -0.056 0.000 0.947 439 T HN 0.325 nan 8.240 nan 0.000 0.544 440 P HA 0.214 nan 4.420 nan 0.000 0.260 440 P C -0.467 176.642 177.300 -0.318 0.000 1.651 440 P CA -0.181 62.631 63.100 -0.480 0.000 1.139 440 P CB -0.202 30.866 31.700 -1.053 0.000 1.756 441 R N 1.610 121.989 120.500 -0.200 0.000 2.535 441 R HA 0.434 4.776 4.340 0.002 0.000 0.274 441 R C -1.601 174.638 176.300 -0.101 0.000 1.090 441 R CA -0.583 55.424 56.100 -0.154 0.000 0.930 441 R CB -0.012 30.217 30.300 -0.119 0.000 1.223 441 R HN 0.092 nan 8.270 nan 0.000 0.441 442 c N 5.061 123.596 118.600 -0.109 0.000 2.442 442 c HA 0.393 4.964 4.570 0.002 0.000 0.362 442 c C 1.102 175.255 174.090 0.105 0.000 1.242 442 c CA -0.644 55.668 56.329 -0.027 0.000 1.741 442 c CB -1.312 41.138 42.510 -0.100 0.000 2.378 442 c HN 0.762 nan 8.230 nan 0.000 0.549 443 I N 0.891 121.535 120.570 0.125 0.000 2.437 443 I HA 0.544 4.715 4.170 0.002 0.000 0.298 443 I C 0.327 176.486 176.117 0.070 0.000 0.984 443 I CA -0.711 60.666 61.300 0.129 0.000 1.214 443 I CB 0.700 38.715 38.000 0.026 0.000 1.365 443 I HN 0.566 nan 8.210 nan 0.000 0.469 444 R N 4.455 124.902 120.500 -0.089 0.000 2.484 444 R HA 0.284 4.625 4.340 0.002 0.000 0.293 444 R C -0.863 175.253 176.300 -0.307 0.000 1.023 444 R CA -0.231 55.527 56.100 -0.570 0.000 1.037 444 R CB 0.657 30.671 30.300 -0.478 0.000 0.951 444 R HN 0.692 nan 8.270 nan 0.000 0.418 445 V N 5.286 125.008 119.914 -0.320 0.000 2.649 445 V HA 0.099 4.220 4.120 0.002 0.000 0.292 445 V C 0.315 176.303 176.094 -0.176 0.000 1.055 445 V CA -0.229 61.959 62.300 -0.186 0.000 1.023 445 V CB 1.474 33.213 31.823 -0.141 0.000 0.992 445 V HN 0.761 nan 8.190 nan 0.000 0.480 446 K N 2.675 122.994 120.400 -0.135 0.000 2.270 446 K HA 0.465 4.786 4.320 0.002 0.000 0.276 446 K C 0.155 176.668 176.600 -0.145 0.000 1.023 446 K CA -0.129 56.078 56.287 -0.134 0.000 0.955 446 K CB 1.011 33.442 32.500 -0.116 0.000 0.975 446 K HN 0.937 nan 8.250 nan 0.000 0.471 447 T N -1.650 112.809 114.554 -0.159 0.000 2.887 447 T HA 0.561 4.912 4.350 0.002 0.000 0.292 447 T C -0.522 174.041 174.700 -0.229 0.000 1.087 447 T CA -0.860 61.136 62.100 -0.172 0.000 1.009 447 T CB 1.037 69.817 68.868 -0.146 0.000 1.203 447 T HN 0.591 nan 8.240 nan 0.000 0.518 448 c N 1.081 119.512 118.600 -0.282 0.000 2.507 448 c HA 0.846 5.417 4.570 0.002 0.000 0.319 448 c C 0.554 174.658 174.090 0.022 0.000 1.208 448 c CA -0.675 55.406 56.329 -0.413 0.000 1.619 448 c CB 1.459 43.124 42.510 -1.408 0.000 2.230 448 c HN 1.010 nan 8.230 nan 0.000 0.492 449 S N 0.523 116.345 115.700 0.204 0.000 2.578 449 S HA 0.271 4.742 4.470 0.002 0.000 0.283 449 S C 0.998 175.991 174.600 0.655 0.000 1.195 449 S CA -0.439 57.959 58.200 0.330 0.000 1.050 449 S CB 0.866 64.179 63.200 0.187 0.000 1.012 449 S HN 0.838 nan 8.310 nan 0.000 0.511 450 K N 1.711 122.495 120.400 0.640 0.000 2.116 450 K HA -0.052 4.269 4.320 0.002 0.000 0.203 450 K C 1.978 178.762 176.600 0.306 0.000 1.052 450 K CA 1.486 58.068 56.287 0.492 0.000 0.952 450 K CB -0.379 32.443 32.500 0.536 0.000 0.729 450 K HN 0.693 nan 8.250 nan 0.000 0.446 451 S N -0.168 115.770 115.700 0.397 0.000 2.493 451 S HA -0.115 4.356 4.470 0.002 0.000 0.243 451 S C 1.836 176.545 174.600 0.182 0.000 0.991 451 S CA 1.503 59.844 58.200 0.235 0.000 0.957 451 S CB -0.132 63.251 63.200 0.304 0.000 0.756 451 S HN 0.284 nan 8.310 nan 0.000 0.521 452 S N 0.199 116.041 115.700 0.236 0.000 2.486 452 S HA 0.313 4.784 4.470 0.002 0.000 0.220 452 S C 0.563 175.222 174.600 0.098 0.000 1.011 452 S CA -0.565 57.759 58.200 0.207 0.000 0.921 452 S CB -0.496 62.907 63.200 0.337 0.000 0.785 452 S HN 0.541 nan 8.310 nan 0.000 0.517 453 I N 2.101 122.655 120.570 -0.028 0.000 2.779 453 I HA 0.271 4.442 4.170 0.002 0.000 0.285 453 I C -0.339 175.689 176.117 -0.149 0.000 1.134 453 I CA -0.113 61.038 61.300 -0.249 0.000 1.398 453 I CB 0.694 38.409 38.000 -0.475 0.000 1.404 453 I HN 0.158 nan 8.210 nan 0.000 0.587 454 D N 5.754 126.045 120.400 -0.182 0.000 2.736 454 D HA 0.507 5.148 4.640 0.002 0.000 0.243 454 D C -1.299 174.892 176.300 -0.181 0.000 1.304 454 D CA -0.373 53.547 54.000 -0.135 0.000 0.934 454 D CB 1.262 42.010 40.800 -0.086 0.000 1.382 454 D HN 0.438 nan 8.370 nan 0.000 0.571 455 I N 2.422 122.891 120.570 -0.168 0.000 2.534 455 I HA 0.434 4.605 4.170 0.002 0.000 0.288 455 I C -1.347 174.689 176.117 -0.135 0.000 1.077 455 I CA -0.616 60.565 61.300 -0.198 0.000 1.051 455 I CB 1.648 39.474 38.000 -0.289 0.000 1.234 455 I HN 0.334 nan 8.210 nan 0.000 0.425 456 E N 5.883 126.000 120.200 -0.139 0.000 2.204 456 E HA 0.410 4.761 4.350 0.002 0.000 0.276 456 E C -0.074 176.407 176.600 -0.198 0.000 0.974 456 E CA -0.310 56.010 56.400 -0.135 0.000 0.815 456 E CB 1.074 30.704 29.700 -0.116 0.000 1.119 456 E HN 0.826 nan 8.360 nan 0.000 0.393 457 N N 0.972 119.526 118.700 -0.243 0.000 2.850 457 N HA -0.204 4.538 4.740 0.002 0.000 0.249 457 N C -0.445 174.912 175.510 -0.256 0.000 1.060 457 N CA 0.502 53.288 53.050 -0.441 0.000 0.825 457 N CB -0.798 37.159 38.487 -0.883 0.000 1.132 457 N HN 0.571 nan 8.380 nan 0.000 0.564 458 G N -0.526 108.208 108.800 -0.110 0.000 2.608 458 G HA2 0.663 4.624 3.960 0.002 0.000 0.291 458 G HA3 0.663 4.624 3.960 0.002 0.000 0.291 458 G C -1.574 173.355 174.900 0.049 0.000 1.425 458 G CA -0.625 44.439 45.100 -0.060 0.000 0.787 458 G HN 0.277 nan 8.290 nan 0.000 0.484 459 F N -1.665 118.292 119.950 0.013 0.000 2.643 459 F HA 0.779 5.307 4.527 0.002 0.000 0.314 459 F C -0.905 174.916 175.800 0.035 0.000 1.096 459 F CA -1.767 56.232 58.000 -0.001 0.000 0.953 459 F CB 1.308 40.306 39.000 -0.003 0.000 1.345 459 F HN 0.375 nan 8.300 nan 0.000 0.468 460 I N 2.642 123.382 120.570 0.282 0.000 2.294 460 I HA 0.184 4.356 4.170 0.002 0.000 0.295 460 I C 0.105 176.416 176.117 0.323 0.000 1.098 460 I CA -0.345 61.066 61.300 0.186 0.000 1.277 460 I CB 0.791 38.845 38.000 0.091 0.000 1.434 460 I HN 0.705 nan 8.210 nan 0.000 0.498 461 S N 3.856 119.697 115.700 0.235 0.000 3.729 461 S HA 0.298 4.769 4.470 0.002 0.000 0.235 461 S C 0.202 174.914 174.600 0.186 0.000 1.367 461 S CA -0.535 57.842 58.200 0.294 0.000 0.907 461 S CB 0.824 64.139 63.200 0.192 0.000 1.471 461 S HN 0.730 nan 8.310 nan 0.000 0.476 462 E N 2.690 123.007 120.200 0.196 0.000 3.275 462 E HA 0.250 4.601 4.350 0.002 0.000 0.182 462 E C -0.425 176.254 176.600 0.132 0.000 1.217 462 E CA 0.261 56.769 56.400 0.179 0.000 1.276 462 E CB 0.794 30.658 29.700 0.272 0.000 1.980 462 E HN 0.629 nan 8.360 nan 0.000 0.516 463 S N 1.759 117.529 115.700 0.117 0.000 2.746 463 S HA 0.403 4.875 4.470 0.002 0.000 0.273 463 S C -0.722 173.939 174.600 0.103 0.000 1.172 463 S CA -1.005 57.284 58.200 0.150 0.000 1.116 463 S CB 1.058 64.338 63.200 0.134 0.000 1.057 463 S HN 0.301 nan 8.310 nan 0.000 0.483 464 Q N 2.400 122.243 119.800 0.072 0.000 2.204 464 Q HA 0.441 4.782 4.340 0.002 0.000 0.254 464 Q C -0.316 175.697 176.000 0.023 0.000 0.981 464 Q CA -1.069 54.696 55.803 -0.064 0.000 0.897 464 Q CB 0.693 29.257 28.738 -0.289 0.000 1.273 464 Q HN 0.526 nan 8.270 nan 0.000 0.464 465 Y N 1.526 121.763 120.300 -0.106 0.000 2.301 465 Y HA 0.173 4.723 4.550 0.001 0.000 0.295 465 Y C 0.149 176.050 175.900 0.003 0.000 1.119 465 Y CA 0.586 58.684 58.100 -0.004 0.000 1.162 465 Y CB 0.535 38.999 38.460 0.007 0.000 1.046 465 Y HN 0.621 nan 8.280 nan 0.000 0.538 466 T N 1.453 115.914 114.554 -0.155 0.000 2.797 466 T HA 0.414 4.765 4.350 0.002 0.000 0.279 466 T C -1.758 172.782 174.700 -0.266 0.000 0.991 466 T CA -0.162 61.812 62.100 -0.209 0.000 0.979 466 T CB 0.963 69.692 68.868 -0.233 0.000 0.943 466 T HN -0.081 nan 8.240 nan 0.000 0.444 467 Y N 1.092 121.404 120.300 0.020 0.000 2.364 467 Y HA 0.615 5.167 4.550 0.002 0.000 0.340 467 Y C 0.417 176.261 175.900 -0.093 0.000 0.975 467 Y CA -1.071 57.047 58.100 0.029 0.000 1.089 467 Y CB 1.459 40.020 38.460 0.169 0.000 1.192 467 Y HN 0.801 nan 8.280 nan 0.000 0.454 468 A N 2.738 125.595 122.820 0.062 0.000 2.286 468 A HA 0.521 4.843 4.320 0.002 0.000 0.286 468 A C -0.708 176.853 177.584 -0.038 0.000 1.097 468 A CA -0.625 51.399 52.037 -0.022 0.000 0.821 468 A CB 0.385 19.373 19.000 -0.020 0.000 1.076 468 A HN 0.720 nan 8.150 nan 0.000 0.490 469 L N 1.498 122.672 121.223 -0.082 0.000 2.615 469 L HA -0.021 4.320 4.340 0.002 0.000 0.284 469 L C 1.419 178.262 176.870 -0.045 0.000 1.237 469 L CA 1.558 56.343 54.840 -0.091 0.000 0.905 469 L CB -0.486 41.522 42.059 -0.084 0.000 1.149 469 L HN 0.957 nan 8.230 nan 0.000 0.499 470 K N 0.462 120.837 120.400 -0.043 0.000 3.553 470 K HA -0.228 4.094 4.320 0.002 0.000 0.303 470 K C 0.355 176.978 176.600 0.038 0.000 1.327 470 K CA 1.363 57.649 56.287 -0.002 0.000 0.983 470 K CB -0.617 31.882 32.500 -0.001 0.000 1.275 470 K HN 0.771 nan 8.250 nan 0.000 0.453 471 E N 1.507 121.744 120.200 0.062 0.000 2.343 471 E HA 0.208 4.559 4.350 0.002 0.000 0.269 471 E C -0.616 176.097 176.600 0.188 0.000 1.047 471 E CA -0.297 56.192 56.400 0.147 0.000 0.874 471 E CB 0.814 30.646 29.700 0.220 0.000 1.033 471 E HN 0.033 nan 8.360 nan 0.000 0.409 472 K N 1.272 121.795 120.400 0.204 0.000 2.156 472 K HA 0.617 4.938 4.320 0.002 0.000 0.250 472 K C -1.219 175.434 176.600 0.089 0.000 0.955 472 K CA -0.987 55.397 56.287 0.161 0.000 0.855 472 K CB 1.953 34.518 32.500 0.109 0.000 1.101 472 K HN 0.473 nan 8.250 nan 0.000 0.434 473 A N 2.739 125.502 122.820 -0.095 0.000 2.273 473 A HA 0.325 4.646 4.320 0.002 0.000 0.315 473 A C -0.728 176.812 177.584 -0.073 0.000 1.256 473 A CA -0.748 51.097 52.037 -0.320 0.000 0.851 473 A CB 0.365 18.817 19.000 -0.913 0.000 1.172 473 A HN 0.638 nan 8.150 nan 0.000 0.508 474 K N 1.296 121.712 120.400 0.027 0.000 2.185 474 K HA 0.519 4.840 4.320 0.002 0.000 0.271 474 K C -1.014 175.618 176.600 0.054 0.000 1.013 474 K CA -0.071 56.224 56.287 0.013 0.000 0.943 474 K CB 0.948 33.455 32.500 0.012 0.000 0.998 474 K HN 0.763 nan 8.250 nan 0.000 0.468 475 Y N -1.390 118.820 120.300 -0.150 0.000 2.544 475 Y HA 0.385 4.937 4.550 0.002 0.000 0.342 475 Y C -1.108 174.623 175.900 -0.282 0.000 1.062 475 Y CA -1.204 56.761 58.100 -0.226 0.000 1.023 475 Y CB 1.510 39.838 38.460 -0.221 0.000 1.308 475 Y HN 0.323 nan 8.280 nan 0.000 0.457 476 Q N 2.393 121.950 119.800 -0.405 0.000 2.377 476 Q HA 0.580 4.921 4.340 0.002 0.000 0.271 476 Q C -1.190 174.582 176.000 -0.379 0.000 1.077 476 Q CA -0.600 54.923 55.803 -0.465 0.000 0.820 476 Q CB 2.495 30.882 28.738 -0.584 0.000 1.347 476 Q HN 1.051 nan 8.270 nan 0.000 0.444 477 c N 1.849 120.341 118.600 -0.179 0.000 2.362 477 c HA 0.449 5.020 4.570 0.002 0.000 0.363 477 c C 0.456 174.545 174.090 -0.001 0.000 1.220 477 c CA -0.647 55.653 56.329 -0.049 0.000 2.379 477 c CB 0.483 43.029 42.510 0.060 0.000 2.351 477 c HN 0.675 nan 8.230 nan 0.000 0.582 478 K N 0.711 121.162 120.400 0.085 0.000 2.202 478 K HA 0.278 4.599 4.320 0.002 0.000 0.264 478 K C -0.240 176.520 176.600 0.267 0.000 1.010 478 K CA -0.471 55.928 56.287 0.187 0.000 0.940 478 K CB 0.318 32.919 32.500 0.167 0.000 0.983 478 K HN 0.501 nan 8.250 nan 0.000 0.475 479 L N 2.245 123.582 121.223 0.189 0.000 2.806 479 L HA -0.167 4.174 4.340 0.002 0.000 0.282 479 L C 1.008 177.930 176.870 0.087 0.000 1.166 479 L CA 2.094 57.008 54.840 0.122 0.000 0.969 479 L CB -0.720 41.399 42.059 0.100 0.000 1.304 479 L HN 0.979 nan 8.230 nan 0.000 0.474 480 G N 2.349 111.154 108.800 0.008 0.000 2.254 480 G HA2 -0.301 3.660 3.960 0.002 0.000 0.225 480 G HA3 -0.301 3.660 3.960 0.002 0.000 0.225 480 G C 0.041 174.807 174.900 -0.223 0.000 1.003 480 G CA 0.111 45.131 45.100 -0.134 0.000 0.622 480 G HN 0.583 nan 8.290 nan 0.000 0.507 481 Y N 0.794 121.096 120.300 0.002 0.000 2.320 481 Y HA 0.544 5.096 4.550 0.002 0.000 0.324 481 Y C 0.868 176.764 175.900 -0.006 0.000 1.190 481 Y CA -0.170 57.931 58.100 0.002 0.000 1.215 481 Y CB 1.796 40.260 38.460 0.008 0.000 1.221 481 Y HN 0.556 nan 8.280 nan 0.000 0.486 482 V N -0.966 119.037 119.914 0.148 0.000 3.001 482 V HA 0.646 4.767 4.120 0.002 0.000 0.314 482 V C -0.144 176.004 176.094 0.089 0.000 1.099 482 V CA -0.767 61.579 62.300 0.077 0.000 0.989 482 V CB 1.543 33.384 31.823 0.030 0.000 1.040 482 V HN 0.752 nan 8.190 nan 0.000 0.434 483 T N 1.259 115.848 114.554 0.058 0.000 2.793 483 T HA 0.582 4.934 4.350 0.002 0.000 0.299 483 T C 1.000 175.735 174.700 0.058 0.000 1.038 483 T CA 0.254 62.402 62.100 0.081 0.000 0.948 483 T CB 1.048 69.952 68.868 0.061 0.000 1.231 483 T HN 1.492 nan 8.240 nan 0.000 0.538 484 A N 0.855 123.713 122.820 0.063 0.000 2.648 484 A HA 0.272 4.594 4.320 0.002 0.000 0.269 484 A C 0.687 178.287 177.584 0.026 0.000 1.392 484 A CA -0.022 52.039 52.037 0.041 0.000 1.019 484 A CB -0.467 18.558 19.000 0.041 0.000 1.009 484 A HN 0.683 nan 8.150 nan 0.000 0.565 485 D N -0.586 119.823 120.400 0.016 0.000 2.469 485 D HA 0.139 4.780 4.640 0.002 0.000 0.240 485 D C 0.991 177.290 176.300 -0.002 0.000 1.087 485 D CA 0.946 54.948 54.000 0.003 0.000 0.876 485 D CB 0.419 41.214 40.800 -0.009 0.000 1.160 485 D HN 0.342 nan 8.370 nan 0.000 0.497 486 G N 1.618 110.417 108.800 -0.002 0.000 2.955 486 G HA2 0.445 4.406 3.960 0.002 0.000 0.336 486 G HA3 0.445 4.406 3.960 0.002 0.000 0.336 486 G C -0.264 174.631 174.900 -0.008 0.000 1.264 486 G CA -0.431 44.670 45.100 0.002 0.000 1.096 486 G HN -0.109 nan 8.290 nan 0.000 0.486 487 E N 0.871 121.057 120.200 -0.024 0.000 2.292 487 E HA 0.335 4.686 4.350 0.002 0.000 0.258 487 E C 0.886 177.457 176.600 -0.048 0.000 1.115 487 E CA -0.717 55.658 56.400 -0.041 0.000 0.929 487 E CB 1.283 30.946 29.700 -0.063 0.000 1.161 487 E HN 0.146 nan 8.360 nan 0.000 0.453 488 T N -0.446 114.074 114.554 -0.057 0.000 3.118 488 T HA -0.008 4.343 4.350 0.002 0.000 0.260 488 T C 0.073 174.700 174.700 -0.121 0.000 1.139 488 T CA 0.821 62.887 62.100 -0.056 0.000 1.085 488 T CB -0.127 68.717 68.868 -0.040 0.000 0.934 488 T HN 0.458 nan 8.240 nan 0.000 0.518 489 S N -1.629 113.957 115.700 -0.189 0.000 2.565 489 S HA 0.769 5.240 4.470 0.002 0.000 0.269 489 S C -0.332 173.992 174.600 -0.459 0.000 1.153 489 S CA -0.224 57.764 58.200 -0.353 0.000 0.835 489 S CB 1.706 64.735 63.200 -0.285 0.000 1.122 489 S HN 0.292 nan 8.310 nan 0.000 0.462 490 G N 0.481 108.761 108.800 -0.866 0.000 2.871 490 G HA2 0.843 4.804 3.960 0.002 0.000 0.282 490 G HA3 0.843 4.804 3.960 0.002 0.000 0.282 490 G C -0.781 173.728 174.900 -0.652 0.000 1.212 490 G CA -0.143 44.526 45.100 -0.718 0.000 0.812 490 G HN 2.080 nan 8.290 nan 0.000 0.547 491 S N -1.318 114.254 115.700 -0.213 0.000 2.565 491 S HA 0.647 5.118 4.470 0.002 0.000 0.274 491 S C -0.954 173.746 174.600 0.166 0.000 1.144 491 S CA -0.527 57.700 58.200 0.046 0.000 0.849 491 S CB 1.157 64.349 63.200 -0.014 0.000 1.103 491 S HN 1.664 nan 8.310 nan 0.000 0.455 492 I N -0.537 120.098 120.570 0.109 0.000 2.846 492 I HA 0.798 4.969 4.170 0.002 0.000 0.307 492 I C -0.841 175.403 176.117 0.210 0.000 1.053 492 I CA -0.686 60.676 61.300 0.103 0.000 1.050 492 I CB 2.137 40.123 38.000 -0.024 0.000 1.239 492 I HN 0.591 nan 8.210 nan 0.000 0.439 493 T N 3.332 118.038 114.554 0.254 0.000 2.859 493 T HA 0.261 4.613 4.350 0.002 0.000 0.281 493 T C -0.613 174.198 174.700 0.185 0.000 1.005 493 T CA -0.305 61.927 62.100 0.220 0.000 1.025 493 T CB 1.190 70.119 68.868 0.102 0.000 0.977 493 T HN 0.744 nan 8.240 nan 0.000 0.458 494 c N 3.844 122.413 118.600 -0.052 0.000 2.303 494 c HA 0.800 5.372 4.570 0.002 0.000 0.341 494 c C 0.919 174.869 174.090 -0.234 0.000 1.244 494 c CA -0.138 55.926 56.329 -0.443 0.000 1.765 494 c CB -1.639 40.489 42.510 -0.636 0.000 2.379 494 c HN 1.011 nan 8.230 nan 0.000 0.530 495 G N 4.359 113.024 108.800 -0.225 0.000 2.788 495 G HA2 0.358 4.320 3.960 0.002 0.000 0.293 495 G HA3 0.358 4.320 3.960 0.002 0.000 0.293 495 G C 0.217 175.026 174.900 -0.151 0.000 1.305 495 G CA -0.524 44.495 45.100 -0.136 0.000 1.005 495 G HN 0.749 nan 8.290 nan 0.000 0.496 496 K N -0.644 119.695 120.400 -0.103 0.000 2.209 496 K HA -0.068 4.254 4.320 0.002 0.000 0.204 496 K C 0.993 177.538 176.600 -0.092 0.000 1.048 496 K CA 1.122 57.352 56.287 -0.094 0.000 0.940 496 K CB 0.217 32.678 32.500 -0.065 0.000 0.729 496 K HN 0.442 nan 8.250 nan 0.000 0.451 497 D N -0.103 120.248 120.400 -0.082 0.000 2.342 497 D HA 0.055 4.696 4.640 0.002 0.000 0.221 497 D C 0.585 176.839 176.300 -0.077 0.000 1.101 497 D CA 0.499 54.462 54.000 -0.063 0.000 0.837 497 D CB 0.483 41.261 40.800 -0.036 0.000 0.938 497 D HN 0.294 nan 8.370 nan 0.000 0.508 498 G N 0.317 109.028 108.800 -0.149 0.000 2.451 498 G HA2 -0.234 3.727 3.960 0.002 0.000 0.208 498 G HA3 -0.234 3.727 3.960 0.002 0.000 0.208 498 G C -0.990 173.757 174.900 -0.256 0.000 1.248 498 G CA -0.525 44.444 45.100 -0.220 0.000 0.989 498 G HN 0.233 nan 8.290 nan 0.000 0.559 499 W N 0.904 122.185 121.300 -0.032 0.000 2.190 499 W HA 0.522 5.183 4.660 0.002 0.000 0.330 499 W C 1.814 178.309 176.519 -0.040 0.000 1.299 499 W CA 0.352 57.669 57.345 -0.047 0.000 1.215 499 W CB 1.101 30.522 29.460 -0.064 0.000 1.147 499 W HN 0.576 nan 8.180 nan 0.000 0.563 500 S N 1.675 117.530 115.700 0.258 0.000 2.392 500 S HA -0.028 4.443 4.470 0.002 0.000 0.232 500 S C 0.610 175.274 174.600 0.106 0.000 1.041 500 S CA 1.585 59.867 58.200 0.137 0.000 1.026 500 S CB -0.257 63.020 63.200 0.127 0.000 0.845 500 S HN 0.631 nan 8.310 nan 0.000 0.465 501 A N -0.517 122.373 122.820 0.117 0.000 2.375 501 A HA 0.521 4.843 4.320 0.002 0.000 0.299 501 A C -1.537 176.030 177.584 -0.027 0.000 1.044 501 A CA -0.730 51.334 52.037 0.044 0.000 0.585 501 A CB 0.391 19.404 19.000 0.021 0.000 1.438 501 A HN 0.122 nan 8.150 nan 0.000 0.574 502 Q N 0.446 120.201 119.800 -0.075 0.000 2.241 502 Q HA 0.608 4.949 4.340 0.002 0.000 0.254 502 Q C -2.476 173.377 176.000 -0.244 0.000 0.917 502 Q CA -1.840 53.864 55.803 -0.166 0.000 0.919 502 Q CB 1.219 29.883 28.738 -0.122 0.000 1.237 502 Q HN 0.501 nan 8.270 nan 0.000 0.434 503 P HA 0.244 nan 4.420 nan 0.000 0.285 503 P C -1.371 175.684 177.300 -0.409 0.000 1.259 503 P CA -0.253 62.415 63.100 -0.720 0.000 0.794 503 P CB 1.370 32.047 31.700 -1.706 0.000 0.940 504 T N 2.474 116.914 114.554 -0.189 0.000 2.879 504 T HA 0.339 4.690 4.350 0.002 0.000 0.290 504 T C -0.910 173.803 174.700 0.022 0.000 0.993 504 T CA -0.196 61.855 62.100 -0.082 0.000 0.975 504 T CB 0.550 69.389 68.868 -0.049 0.000 0.981 504 T HN 0.312 nan 8.240 nan 0.000 0.439 505 c N 5.448 124.051 118.600 0.004 0.000 2.409 505 c HA 0.558 5.129 4.570 0.002 0.000 0.297 505 c C 0.562 174.726 174.090 0.125 0.000 1.083 505 c CA -1.010 55.361 56.329 0.070 0.000 1.515 505 c CB -1.794 40.731 42.510 0.025 0.000 1.869 505 c HN 0.743 nan 8.230 nan 0.000 0.413 506 I N 0.000 120.682 120.570 0.186 0.000 2.984 506 I HA 0.000 4.171 4.170 0.002 0.000 0.288 506 I CA 0.000 61.452 61.300 0.253 0.000 1.566 506 I CB 0.000 38.072 38.000 0.120 0.000 1.214 506 I HN 0.000 nan 8.210 nan 0.000 0.494