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 2w59_1_B DATA FIRST_RESID 349 DATA SEQUENCE PIQLYAIPPS PGELYISLDA KLRcLVVNLP SDSSLSVTWT REKSGNLRPD DATA SEQUENCE PMVLQEHFNG TYSASSAVPV STQDWLSGER FTcTVQHEEL PLPLSKSVYR DATA SEQUENCE NTGPTTPPLI YPFAPHPEEL SLSRVTLScL VRGFRPRDIE IRWLRDHRAV DATA SEQUENCE PATEFVTTAV LPEERTANXX XXDGDTFFVY SKMSVETAKW NGGTVFAcMA DATA SEQUENCE VHEALPMRFS QRTLQKQA 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 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P C 0.000 177.280 177.300 -0.034 0.000 1.155 349 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 350 I N 1.467 122.003 120.570 -0.055 0.000 2.598 350 I HA 0.088 4.257 4.170 -0.002 0.000 0.284 350 I C 0.305 176.368 176.117 -0.089 0.000 1.140 350 I CA 0.656 61.910 61.300 -0.075 0.000 1.420 350 I CB 0.484 38.419 38.000 -0.108 0.000 1.387 350 I HN 0.058 nan 8.210 nan 0.000 0.553 351 Q N 5.725 125.466 119.800 -0.099 0.000 2.375 351 Q HA 0.628 4.966 4.340 -0.002 0.000 0.271 351 Q C -1.311 174.515 176.000 -0.290 0.000 1.074 351 Q CA -0.971 54.702 55.803 -0.217 0.000 0.808 351 Q CB 3.248 31.860 28.738 -0.209 0.000 1.327 351 Q HN 0.420 nan 8.270 nan 0.000 0.441 352 L N 1.951 122.911 121.223 -0.439 0.000 2.365 352 L HA 0.551 4.890 4.340 -0.002 0.000 0.273 352 L C -2.015 174.549 176.870 -0.511 0.000 1.000 352 L CA -0.391 54.251 54.840 -0.330 0.000 0.819 352 L CB 1.231 43.174 42.059 -0.194 0.000 1.284 352 L HN 0.508 nan 8.230 nan 0.000 0.418 353 Y N 3.528 123.824 120.300 -0.006 0.000 2.391 353 Y HA 0.758 5.307 4.550 -0.002 0.000 0.341 353 Y C 0.068 175.984 175.900 0.027 0.000 0.965 353 Y CA -0.795 57.312 58.100 0.012 0.000 1.067 353 Y CB 2.174 40.646 38.460 0.019 0.000 1.199 353 Y HN 0.745 nan 8.280 nan 0.000 0.450 354 A N 5.022 127.952 122.820 0.183 0.000 2.256 354 A HA 0.705 5.024 4.320 -0.002 0.000 0.317 354 A C -0.726 176.981 177.584 0.204 0.000 1.318 354 A CA -0.528 51.626 52.037 0.195 0.000 0.894 354 A CB -0.295 18.809 19.000 0.174 0.000 1.165 354 A HN 0.770 nan 8.150 nan 0.000 0.525 355 I N 4.436 125.124 120.570 0.197 0.000 2.331 355 I HA 0.313 4.482 4.170 -0.002 0.000 0.292 355 I C -2.154 174.004 176.117 0.070 0.000 0.998 355 I CA -2.103 59.264 61.300 0.111 0.000 1.267 355 I CB 1.849 39.890 38.000 0.068 0.000 1.386 355 I HN 0.408 nan 8.210 nan 0.000 0.476 356 P HA 0.287 nan 4.420 nan 0.000 0.274 356 P C -2.529 174.641 177.300 -0.216 0.000 1.237 356 P CA -1.365 61.698 63.100 -0.062 0.000 0.793 356 P CB -0.181 31.548 31.700 0.048 0.000 0.977 357 P HA 0.100 nan 4.420 nan 0.000 0.274 357 P C -0.249 176.841 177.300 -0.351 0.000 1.246 357 P CA -0.277 62.558 63.100 -0.441 0.000 0.795 357 P CB 0.193 31.489 31.700 -0.672 0.000 1.006 358 S N 0.729 116.269 115.700 -0.267 0.000 2.592 358 S HA 0.260 4.729 4.470 -0.002 0.000 0.271 358 S C -1.817 172.647 174.600 -0.227 0.000 1.326 358 S CA -0.887 57.201 58.200 -0.186 0.000 1.024 358 S CB 0.282 63.407 63.200 -0.125 0.000 0.921 358 S HN 0.215 nan 8.310 nan 0.000 0.527 359 P HA 0.003 nan 4.420 nan 0.000 0.216 359 P C 1.713 178.975 177.300 -0.062 0.000 1.150 359 P CA 1.593 64.665 63.100 -0.046 0.000 0.837 359 P CB -0.423 31.336 31.700 0.098 0.000 0.786 360 G N 0.993 109.758 108.800 -0.057 0.000 2.446 360 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.217 360 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.217 360 G C 1.456 176.285 174.900 -0.119 0.000 1.168 360 G CA 1.084 46.151 45.100 -0.056 0.000 0.771 360 G HN 0.424 nan 8.290 nan 0.000 0.551 361 E N 0.328 120.423 120.200 -0.174 0.000 2.110 361 E HA -0.056 4.293 4.350 -0.002 0.000 0.193 361 E C 2.454 178.879 176.600 -0.291 0.000 0.988 361 E CA 0.697 56.972 56.400 -0.209 0.000 0.804 361 E CB -0.437 29.131 29.700 -0.221 0.000 0.745 361 E HN 0.448 nan 8.360 nan 0.000 0.458 362 L N -0.531 120.415 121.223 -0.463 0.000 2.027 362 L HA -0.137 4.202 4.340 -0.002 0.000 0.206 362 L C 1.868 178.419 176.870 -0.531 0.000 1.074 362 L CA 1.251 55.663 54.840 -0.714 0.000 0.745 362 L CB -0.173 41.075 42.059 -1.352 0.000 0.898 362 L HN 0.157 nan 8.230 nan 0.000 0.433 363 Y N -2.345 117.933 120.300 -0.037 0.000 2.430 363 Y HA 0.165 4.714 4.550 -0.002 0.000 0.248 363 Y C 1.877 177.785 175.900 0.012 0.000 1.108 363 Y CA -0.360 57.759 58.100 0.032 0.000 1.264 363 Y CB 0.292 38.803 38.460 0.086 0.000 1.172 363 Y HN -0.020 nan 8.280 nan 0.000 0.520 364 I N -0.999 119.594 120.570 0.038 0.000 2.900 364 I HA -0.031 4.137 4.170 -0.002 0.000 0.251 364 I C 2.032 178.111 176.117 -0.063 0.000 1.102 364 I CA 1.274 62.533 61.300 -0.067 0.000 1.457 364 I CB -1.129 36.800 38.000 -0.119 0.000 1.285 364 I HN 0.094 nan 8.210 nan 0.000 0.459 365 S N 0.306 115.963 115.700 -0.072 0.000 2.503 365 S HA 0.123 4.592 4.470 -0.002 0.000 0.215 365 S C 0.993 175.553 174.600 -0.067 0.000 1.003 365 S CA -0.199 57.960 58.200 -0.068 0.000 0.910 365 S CB 0.087 63.243 63.200 -0.074 0.000 0.790 365 S HN 0.198 nan 8.310 nan 0.000 0.514 366 L N 2.263 123.434 121.223 -0.086 0.000 3.717 366 L HA -0.147 4.192 4.340 -0.002 0.000 0.414 366 L C -0.548 176.257 176.870 -0.108 0.000 1.228 366 L CA 1.091 55.877 54.840 -0.089 0.000 0.918 366 L CB -2.086 39.956 42.059 -0.030 0.000 1.865 366 L HN 0.685 nan 8.230 nan 0.000 0.922 367 D N -1.692 118.625 120.400 -0.137 0.000 2.895 367 D HA 0.567 5.206 4.640 -0.002 0.000 0.350 367 D C 0.632 176.822 176.300 -0.183 0.000 1.389 367 D CA 0.351 54.269 54.000 -0.137 0.000 0.812 367 D CB 0.166 40.903 40.800 -0.104 0.000 1.164 367 D HN 0.362 nan 8.370 nan 0.000 0.455 368 A N 0.767 123.440 122.820 -0.245 0.000 2.366 368 A HA 0.540 4.859 4.320 -0.002 0.000 0.249 368 A C 0.214 177.610 177.584 -0.314 0.000 1.084 368 A CA -0.218 51.629 52.037 -0.317 0.000 0.794 368 A CB 0.596 19.321 19.000 -0.459 0.000 1.034 368 A HN 0.217 nan 8.150 nan 0.000 0.491 369 K N 0.867 121.075 120.400 -0.320 0.000 2.422 369 K HA 0.537 4.856 4.320 -0.002 0.000 0.251 369 K C -1.229 175.155 176.600 -0.360 0.000 0.933 369 K CA -0.472 55.618 56.287 -0.328 0.000 0.798 369 K CB 2.002 34.358 32.500 -0.240 0.000 1.238 369 K HN 0.621 nan 8.250 nan 0.000 0.428 370 L N 2.643 123.600 121.223 -0.444 0.000 2.395 370 L HA 0.451 4.790 4.340 -0.002 0.000 0.269 370 L C 0.114 176.864 176.870 -0.200 0.000 1.133 370 L CA -0.458 54.164 54.840 -0.363 0.000 0.812 370 L CB 0.551 42.272 42.059 -0.564 0.000 1.125 370 L HN 0.433 nan 8.230 nan 0.000 0.452 371 R N 1.244 121.786 120.500 0.070 0.000 2.628 371 R HA 0.508 4.847 4.340 -0.002 0.000 0.288 371 R C -1.595 174.943 176.300 0.397 0.000 0.980 371 R CA -0.558 55.667 56.100 0.208 0.000 0.891 371 R CB 2.150 32.499 30.300 0.081 0.000 1.188 371 R HN 0.548 nan 8.270 nan 0.000 0.450 372 c N 3.918 122.789 118.600 0.452 0.000 2.379 372 c HA 0.631 5.200 4.570 -0.002 0.000 0.323 372 c C -1.118 173.074 174.090 0.171 0.000 1.262 372 c CA -0.602 55.880 56.329 0.254 0.000 1.581 372 c CB 0.739 43.268 42.510 0.031 0.000 2.221 372 c HN 0.694 nan 8.230 nan 0.000 0.497 373 L N 7.025 128.345 121.223 0.162 0.000 2.381 373 L HA 0.792 5.131 4.340 -0.002 0.000 0.274 373 L C -0.924 176.052 176.870 0.176 0.000 0.988 373 L CA -0.027 54.915 54.840 0.168 0.000 0.824 373 L CB 1.751 43.915 42.059 0.175 0.000 1.263 373 L HN 0.476 nan 8.230 nan 0.000 0.410 374 V N 5.689 125.676 119.914 0.121 0.000 2.417 374 V HA 0.732 4.851 4.120 -0.002 0.000 0.291 374 V C -0.153 176.008 176.094 0.112 0.000 1.024 374 V CA -0.492 61.856 62.300 0.080 0.000 0.861 374 V CB 1.656 33.496 31.823 0.028 0.000 0.985 374 V HN 0.683 nan 8.190 nan 0.000 0.436 375 V N 1.679 121.655 119.914 0.103 0.000 2.960 375 V HA 0.731 4.850 4.120 -0.002 0.000 0.315 375 V C 0.194 176.321 176.094 0.055 0.000 1.087 375 V CA -0.876 61.488 62.300 0.107 0.000 0.982 375 V CB 1.847 33.751 31.823 0.135 0.000 1.039 375 V HN 0.804 nan 8.190 nan 0.000 0.437 376 N N 0.002 118.739 118.700 0.062 0.000 2.776 376 N HA -0.144 4.595 4.740 -0.002 0.000 0.249 376 N C -0.385 175.132 175.510 0.012 0.000 1.111 376 N CA 0.945 54.017 53.050 0.036 0.000 0.711 376 N CB -1.456 37.037 38.487 0.010 0.000 1.065 376 N HN 0.804 nan 8.380 nan 0.000 0.556 377 L N 0.748 121.995 121.223 0.041 0.000 2.410 377 L HA 0.129 4.468 4.340 -0.002 0.000 0.273 377 L C -0.857 176.066 176.870 0.087 0.000 1.152 377 L CA -1.253 53.567 54.840 -0.034 0.000 0.855 377 L CB 0.560 42.623 42.059 0.006 0.000 1.129 377 L HN -0.138 nan 8.230 nan 0.000 0.463 378 P HA -0.027 nan 4.420 nan 0.000 0.231 378 P C -0.152 177.238 177.300 0.151 0.000 1.168 378 P CA 0.469 63.637 63.100 0.113 0.000 0.779 378 P CB 0.421 32.163 31.700 0.071 0.000 0.844 379 S N -1.992 113.740 115.700 0.053 0.000 2.663 379 S HA 0.211 4.680 4.470 -0.002 0.000 0.264 379 S C -0.918 173.604 174.600 -0.129 0.000 1.112 379 S CA -0.599 57.487 58.200 -0.189 0.000 0.823 379 S CB 0.006 63.182 63.200 -0.039 0.000 1.111 379 S HN -0.036 nan 8.310 nan 0.000 0.476 380 D N -0.044 120.200 120.400 -0.260 0.000 2.358 380 D HA 0.206 4.844 4.640 -0.002 0.000 0.224 380 D C 0.386 176.612 176.300 -0.123 0.000 1.123 380 D CA -0.105 53.815 54.000 -0.134 0.000 0.833 380 D CB -0.041 40.650 40.800 -0.182 0.000 0.946 380 D HN 0.418 nan 8.370 nan 0.000 0.505 381 S N 1.082 116.688 115.700 -0.157 0.000 2.589 381 S HA 0.124 4.593 4.470 -0.002 0.000 0.306 381 S C 0.736 175.072 174.600 -0.441 0.000 1.221 381 S CA 0.609 58.649 58.200 -0.266 0.000 1.159 381 S CB -0.848 62.210 63.200 -0.236 0.000 0.990 381 S HN 0.557 nan 8.310 nan 0.000 0.514 382 S N 2.313 117.863 115.700 -0.249 0.000 3.581 382 S HA -0.240 4.229 4.470 -0.002 0.000 0.354 382 S C -0.194 174.295 174.600 -0.184 0.000 1.059 382 S CA 0.816 58.895 58.200 -0.202 0.000 1.060 382 S CB -2.301 60.779 63.200 -0.200 0.000 0.908 382 S HN 0.952 nan 8.310 nan 0.000 0.475 383 L N 1.908 123.060 121.223 -0.119 0.000 2.380 383 L HA 0.689 5.028 4.340 -0.002 0.000 0.273 383 L C 0.192 177.063 176.870 0.001 0.000 1.138 383 L CA 1.114 55.962 54.840 0.013 0.000 0.832 383 L CB 1.289 43.395 42.059 0.078 0.000 1.124 383 L HN 0.900 nan 8.230 nan 0.000 0.454 384 S N 3.951 119.660 115.700 0.014 0.000 2.566 384 S HA 0.724 5.193 4.470 -0.002 0.000 0.273 384 S C -1.244 173.352 174.600 -0.006 0.000 1.157 384 S CA -0.832 57.370 58.200 0.003 0.000 0.938 384 S CB 1.291 64.488 63.200 -0.005 0.000 1.087 384 S HN 0.469 nan 8.310 nan 0.000 0.474 385 V N 3.261 123.170 119.914 -0.008 0.000 2.409 385 V HA 0.820 4.939 4.120 -0.002 0.000 0.291 385 V C 0.142 176.205 176.094 -0.051 0.000 1.020 385 V CA -0.162 62.105 62.300 -0.055 0.000 0.848 385 V CB 1.432 33.231 31.823 -0.039 0.000 0.990 385 V HN 1.156 nan 8.190 nan 0.000 0.430 386 T N 0.480 114.960 114.554 -0.123 0.000 2.900 386 T HA 0.700 5.048 4.350 -0.002 0.000 0.295 386 T C -1.297 173.321 174.700 -0.137 0.000 1.044 386 T CA -0.681 61.394 62.100 -0.041 0.000 0.995 386 T CB 1.619 70.491 68.868 0.006 0.000 1.072 386 T HN 0.440 nan 8.240 nan 0.000 0.473 387 W N 0.937 122.274 121.300 0.062 0.000 2.606 387 W HA 0.623 5.282 4.660 -0.002 0.000 0.332 387 W C -0.199 176.377 176.519 0.096 0.000 1.052 387 W CA -0.423 56.976 57.345 0.089 0.000 1.223 387 W CB 2.462 31.979 29.460 0.095 0.000 1.383 387 W HN 0.728 nan 8.180 nan 0.000 0.524 388 T N 3.004 117.786 114.554 0.380 0.000 2.861 388 T HA 0.510 4.859 4.350 -0.002 0.000 0.287 388 T C -0.545 174.334 174.700 0.299 0.000 1.003 388 T CA -1.041 61.213 62.100 0.257 0.000 0.977 388 T CB 1.404 70.356 68.868 0.140 0.000 0.996 388 T HN 0.430 nan 8.240 nan 0.000 0.448 389 R N 1.739 122.366 120.500 0.212 0.000 2.668 389 R HA 0.516 4.855 4.340 -0.002 0.000 0.279 389 R C 0.832 177.102 176.300 -0.049 0.000 0.976 389 R CA -0.836 55.316 56.100 0.086 0.000 0.978 389 R CB 1.285 31.694 30.300 0.182 0.000 1.133 389 R HN 0.734 nan 8.270 nan 0.000 0.484 390 E N 1.842 121.920 120.200 -0.203 0.000 2.107 390 E HA -0.070 4.279 4.350 -0.002 0.000 0.191 390 E C -0.265 176.276 176.600 -0.098 0.000 0.982 390 E CA 0.991 57.303 56.400 -0.148 0.000 0.809 390 E CB 0.340 29.912 29.700 -0.212 0.000 0.756 390 E HN 0.514 nan 8.360 nan 0.000 0.459 391 K N 0.665 121.003 120.400 -0.103 0.000 2.240 391 K HA 0.188 4.507 4.320 -0.002 0.000 0.237 391 K C 0.105 176.700 176.600 -0.009 0.000 1.027 391 K CA -0.254 56.003 56.287 -0.050 0.000 0.937 391 K CB 1.291 33.763 32.500 -0.046 0.000 1.171 391 K HN 0.028 nan 8.250 nan 0.000 0.479 392 S N -0.399 115.302 115.700 0.002 0.000 2.579 392 S HA 0.539 5.008 4.470 -0.002 0.000 0.275 392 S C 0.476 175.096 174.600 0.033 0.000 1.345 392 S CA 0.086 58.296 58.200 0.016 0.000 1.031 392 S CB 0.649 63.856 63.200 0.013 0.000 0.892 392 S HN 0.911 nan 8.310 nan 0.000 0.529 393 G N 1.555 110.379 108.800 0.039 0.000 2.343 393 G HA2 0.096 4.055 3.960 -0.002 0.000 0.465 393 G HA3 0.096 4.055 3.960 -0.002 0.000 0.465 393 G C -1.718 173.218 174.900 0.060 0.000 1.282 393 G CA -0.931 44.198 45.100 0.050 0.000 0.996 393 G HN 0.840 nan 8.290 nan 0.000 0.521 394 N N -0.828 117.910 118.700 0.062 0.000 2.402 394 N HA 0.791 5.530 4.740 -0.002 0.000 0.294 394 N C -0.450 175.104 175.510 0.074 0.000 1.203 394 N CA -0.529 52.559 53.050 0.065 0.000 0.838 394 N CB 1.866 40.380 38.487 0.045 0.000 1.306 394 N HN 0.568 nan 8.380 nan 0.000 0.510 395 L N 0.383 121.652 121.223 0.077 0.000 2.319 395 L HA 0.573 4.911 4.340 -0.002 0.000 0.267 395 L C 0.261 177.142 176.870 0.019 0.000 1.011 395 L CA -0.768 54.100 54.840 0.046 0.000 0.818 395 L CB 2.022 44.128 42.059 0.078 0.000 1.316 395 L HN 0.375 nan 8.230 nan 0.000 0.432 396 R N 2.111 122.593 120.500 -0.031 0.000 2.629 396 R HA 0.376 4.715 4.340 -0.002 0.000 0.275 396 R C -2.639 173.627 176.300 -0.056 0.000 1.719 396 R CA -1.297 54.789 56.100 -0.024 0.000 1.472 396 R CB 0.939 31.226 30.300 -0.022 0.000 1.237 396 R HN 0.252 nan 8.270 nan 0.000 0.589 397 P HA 0.068 nan 4.420 nan 0.000 0.269 397 P C -0.729 176.561 177.300 -0.017 0.000 1.209 397 P CA -0.130 62.939 63.100 -0.052 0.000 0.776 397 P CB 0.660 32.409 31.700 0.082 0.000 0.876 398 D N 2.233 122.614 120.400 -0.031 0.000 2.362 398 D HA 0.108 4.747 4.640 -0.002 0.000 0.238 398 D C -1.975 174.340 176.300 0.025 0.000 1.212 398 D CA -0.821 53.172 54.000 -0.010 0.000 0.902 398 D CB -0.956 39.832 40.800 -0.021 0.000 1.180 398 D HN 0.230 nan 8.370 nan 0.000 0.445 399 P HA -0.005 nan 4.420 nan 0.000 0.265 399 P C -0.015 177.312 177.300 0.044 0.000 1.193 399 P CA 0.090 63.209 63.100 0.030 0.000 0.765 399 P CB 0.377 32.088 31.700 0.017 0.000 0.823 400 M N 3.394 123.028 119.600 0.057 0.000 2.243 400 M HA 0.167 4.645 4.480 -0.002 0.000 0.341 400 M C -0.968 175.360 176.300 0.047 0.000 1.130 400 M CA 0.091 55.431 55.300 0.066 0.000 1.162 400 M CB 0.450 33.092 32.600 0.069 0.000 1.497 400 M HN 0.000 nan 8.290 nan 0.000 0.456 401 V N 6.485 126.429 119.914 0.050 0.000 2.409 401 V HA 0.404 4.523 4.120 -0.002 0.000 0.291 401 V C -0.357 175.762 176.094 0.042 0.000 1.020 401 V CA -0.717 61.605 62.300 0.037 0.000 0.848 401 V CB 1.556 33.397 31.823 0.030 0.000 0.990 401 V HN 0.779 nan 8.190 nan 0.000 0.430 402 L N 5.290 126.535 121.223 0.036 0.000 2.275 402 L HA 0.535 4.874 4.340 -0.002 0.000 0.288 402 L C -0.143 176.740 176.870 0.021 0.000 1.046 402 L CA -0.171 54.701 54.840 0.054 0.000 0.805 402 L CB 1.461 43.559 42.059 0.065 0.000 1.193 402 L HN 0.685 nan 8.230 nan 0.000 0.426 403 Q N 3.168 122.953 119.800 -0.025 0.000 2.337 403 Q HA 0.420 4.758 4.340 -0.002 0.000 0.266 403 Q C -1.077 174.674 176.000 -0.415 0.000 1.023 403 Q CA -0.708 54.971 55.803 -0.206 0.000 0.829 403 Q CB 2.802 31.386 28.738 -0.257 0.000 1.306 403 Q HN 0.461 nan 8.270 nan 0.000 0.449 404 E N 1.604 121.506 120.200 -0.497 0.000 2.277 404 E HA 0.240 4.589 4.350 -0.002 0.000 0.274 404 E C -0.799 175.297 176.600 -0.840 0.000 1.022 404 E CA -0.419 55.549 56.400 -0.720 0.000 0.853 404 E CB 0.862 30.232 29.700 -0.550 0.000 1.086 404 E HN 0.440 nan 8.360 nan 0.000 0.397 405 H N 1.820 120.618 119.070 -0.454 0.000 2.731 405 H HA 0.164 4.719 4.556 -0.001 0.000 0.368 405 H C 0.404 175.518 175.328 -0.357 0.000 1.168 405 H CA -0.605 55.223 56.048 -0.368 0.000 1.181 405 H CB 0.924 30.581 29.762 -0.175 0.000 1.743 405 H HN 0.529 nan 8.280 nan 0.000 0.547 406 F N 1.018 121.003 119.950 0.058 0.000 2.259 406 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 406 F C 2.169 177.971 175.800 0.003 0.000 1.088 406 F CA 0.604 58.608 58.000 0.007 0.000 1.358 406 F CB -0.150 38.855 39.000 0.007 0.000 1.040 406 F HN 0.521 nan 8.300 nan 0.000 0.505 407 N N 0.424 119.226 118.700 0.171 0.000 2.626 407 N HA 0.006 4.745 4.740 -0.002 0.000 0.193 407 N C 1.575 177.116 175.510 0.053 0.000 1.213 407 N CA 1.064 54.168 53.050 0.090 0.000 0.914 407 N CB -0.435 38.083 38.487 0.052 0.000 0.994 407 N HN 0.390 nan 8.380 nan 0.000 0.447 408 G N -0.275 108.542 108.800 0.028 0.000 2.157 408 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.248 408 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.248 408 G C 0.187 175.075 174.900 -0.020 0.000 0.979 408 G CA 0.683 45.779 45.100 -0.006 0.000 0.650 408 G HN 0.803 nan 8.290 nan 0.000 0.529 409 T N -2.447 112.099 114.554 -0.014 0.000 2.922 409 T HA 0.760 5.109 4.350 -0.002 0.000 0.281 409 T C -0.351 174.316 174.700 -0.053 0.000 1.005 409 T CA -0.871 61.258 62.100 0.048 0.000 0.982 409 T CB 2.255 71.179 68.868 0.093 0.000 1.158 409 T HN 0.382 nan 8.240 nan 0.000 0.566 410 Y N 0.146 120.510 120.300 0.106 0.000 2.485 410 Y HA 0.590 5.139 4.550 -0.002 0.000 0.345 410 Y C 0.524 176.511 175.900 0.145 0.000 0.998 410 Y CA -0.654 57.487 58.100 0.070 0.000 1.059 410 Y CB 2.463 40.931 38.460 0.014 0.000 1.234 410 Y HN 1.025 nan 8.280 nan 0.000 0.461 411 S N 1.432 117.299 115.700 0.279 0.000 2.568 411 S HA 0.960 5.429 4.470 -0.002 0.000 0.293 411 S C -1.129 173.570 174.600 0.164 0.000 1.089 411 S CA -0.747 57.608 58.200 0.258 0.000 0.945 411 S CB 1.904 65.358 63.200 0.423 0.000 1.077 411 S HN 0.900 nan 8.310 nan 0.000 0.485 412 A N 1.646 124.545 122.820 0.132 0.000 2.371 412 A HA 0.858 5.177 4.320 -0.002 0.000 0.311 412 A C -0.175 177.468 177.584 0.099 0.000 1.068 412 A CA -0.678 51.418 52.037 0.098 0.000 0.744 412 A CB 1.441 20.487 19.000 0.076 0.000 1.239 412 A HN 1.679 nan 8.150 nan 0.000 0.435 413 S N 0.671 116.427 115.700 0.093 0.000 2.526 413 S HA 0.820 5.289 4.470 -0.002 0.000 0.293 413 S C -0.549 174.124 174.600 0.122 0.000 1.092 413 S CA -0.451 57.813 58.200 0.107 0.000 0.980 413 S CB 1.670 64.925 63.200 0.091 0.000 1.048 413 S HN 1.540 nan 8.310 nan 0.000 0.483 414 S N 1.314 117.124 115.700 0.183 0.000 2.614 414 S HA 0.745 5.214 4.470 -0.002 0.000 0.288 414 S C -0.627 174.156 174.600 0.305 0.000 1.137 414 S CA -0.415 57.937 58.200 0.252 0.000 0.992 414 S CB 0.894 64.301 63.200 0.345 0.000 1.026 414 S HN 1.438 nan 8.310 nan 0.000 0.486 415 A N 3.218 126.115 122.820 0.129 0.000 2.337 415 A HA 0.914 5.232 4.320 -0.002 0.000 0.331 415 A C -0.746 176.722 177.584 -0.193 0.000 1.137 415 A CA -0.790 51.233 52.037 -0.023 0.000 0.807 415 A CB 1.737 20.707 19.000 -0.050 0.000 1.250 415 A HN 1.354 nan 8.150 nan 0.000 0.468 416 V N 2.692 122.349 119.914 -0.428 0.000 2.668 416 V HA 0.573 4.692 4.120 -0.002 0.000 0.304 416 V C -2.869 172.956 176.094 -0.449 0.000 1.071 416 V CA -2.115 59.876 62.300 -0.514 0.000 0.894 416 V CB 2.458 33.721 31.823 -0.933 0.000 1.008 416 V HN 0.755 nan 8.190 nan 0.000 0.425 417 P HA 0.205 nan 4.420 nan 0.000 0.268 417 P C -1.237 175.868 177.300 -0.324 0.000 1.204 417 P CA 0.353 63.289 63.100 -0.273 0.000 0.768 417 P CB 1.024 32.616 31.700 -0.180 0.000 0.842 418 V N 3.065 122.775 119.914 -0.341 0.000 2.638 418 V HA 0.478 4.597 4.120 -0.002 0.000 0.306 418 V C -0.265 175.709 176.094 -0.200 0.000 1.052 418 V CA -0.572 61.518 62.300 -0.350 0.000 0.885 418 V CB 1.985 33.462 31.823 -0.577 0.000 0.999 418 V HN 0.663 nan 8.190 nan 0.000 0.424 419 S N 3.786 119.438 115.700 -0.080 0.000 2.580 419 S HA 0.200 4.669 4.470 -0.002 0.000 0.274 419 S C 1.010 175.632 174.600 0.038 0.000 1.329 419 S CA 0.452 58.639 58.200 -0.021 0.000 1.036 419 S CB 1.371 64.587 63.200 0.027 0.000 0.919 419 S HN 0.861 nan 8.310 nan 0.000 0.515 420 T N 2.125 116.692 114.554 0.022 0.000 2.788 420 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 420 T C 1.815 176.644 174.700 0.214 0.000 1.044 420 T CA 1.803 63.957 62.100 0.090 0.000 1.139 420 T CB -0.442 68.453 68.868 0.045 0.000 0.867 420 T HN 0.831 nan 8.240 nan 0.000 0.454 421 Q N 0.679 120.573 119.800 0.156 0.000 2.084 421 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 421 Q C 1.666 177.775 176.000 0.183 0.000 0.978 421 Q CA 1.662 57.558 55.803 0.155 0.000 0.844 421 Q CB -0.048 28.753 28.738 0.106 0.000 0.898 421 Q HN 0.370 nan 8.270 nan 0.000 0.426 422 D N -0.256 120.269 120.400 0.209 0.000 2.117 422 D HA -0.185 4.454 4.640 -0.002 0.000 0.198 422 D C 1.349 177.872 176.300 0.372 0.000 0.982 422 D CA 0.877 55.040 54.000 0.271 0.000 0.828 422 D CB -0.616 40.385 40.800 0.334 0.000 0.967 422 D HN 0.470 nan 8.370 nan 0.000 0.464 423 W N 1.507 122.929 121.300 0.203 0.000 2.333 423 W HA -0.180 4.478 4.660 -0.002 0.000 0.316 423 W C 1.773 178.406 176.519 0.190 0.000 1.215 423 W CA 0.876 58.351 57.345 0.217 0.000 1.278 423 W CB -0.409 29.097 29.460 0.076 0.000 1.154 423 W HN -0.018 nan 8.180 nan 0.000 0.486 424 L N 1.502 122.900 121.223 0.292 0.000 2.275 424 L HA -0.220 4.119 4.340 -0.002 0.000 0.215 424 L C 2.761 179.662 176.870 0.052 0.000 1.119 424 L CA 1.560 56.497 54.840 0.162 0.000 0.790 424 L CB -0.816 41.386 42.059 0.239 0.000 0.919 424 L HN 0.016 nan 8.230 nan 0.000 0.443 425 S N -0.661 115.078 115.700 0.065 0.000 2.515 425 S HA 0.017 4.486 4.470 -0.002 0.000 0.231 425 S C 1.585 176.167 174.600 -0.031 0.000 0.987 425 S CA 0.637 58.852 58.200 0.025 0.000 0.936 425 S CB 0.110 63.336 63.200 0.044 0.000 0.766 425 S HN 0.555 nan 8.310 nan 0.000 0.528 426 G N 0.644 109.397 108.800 -0.078 0.000 2.159 426 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.227 426 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.227 426 G C -0.208 174.601 174.900 -0.152 0.000 0.986 426 G CA 0.102 45.123 45.100 -0.131 0.000 0.651 426 G HN 0.745 nan 8.290 nan 0.000 0.523 427 E N 0.710 120.835 120.200 -0.124 0.000 2.414 427 E HA 0.352 4.701 4.350 -0.002 0.000 0.263 427 E C 0.690 177.057 176.600 -0.389 0.000 1.000 427 E CA -0.223 56.019 56.400 -0.265 0.000 0.914 427 E CB 0.311 29.838 29.700 -0.288 0.000 0.948 427 E HN 0.457 nan 8.360 nan 0.000 0.444 428 R N 3.353 123.594 120.500 -0.430 0.000 2.349 428 R HA 0.358 4.696 4.340 -0.002 0.000 0.299 428 R C -0.931 175.104 176.300 -0.441 0.000 1.027 428 R CA -0.415 55.535 56.100 -0.249 0.000 0.958 428 R CB 0.854 31.052 30.300 -0.169 0.000 1.047 428 R HN 0.355 nan 8.270 nan 0.000 0.468 429 F N 0.060 120.177 119.950 0.278 0.000 2.507 429 F HA 0.380 4.905 4.527 -0.002 0.000 0.325 429 F C 0.160 176.195 175.800 0.392 0.000 1.116 429 F CA -0.669 57.536 58.000 0.342 0.000 0.930 429 F CB 2.462 41.688 39.000 0.375 0.000 1.146 429 F HN 0.277 nan 8.300 nan 0.000 0.447 430 T N 1.956 116.804 114.554 0.489 0.000 2.848 430 T HA 0.476 4.824 4.350 -0.002 0.000 0.285 430 T C -0.883 173.831 174.700 0.024 0.000 0.995 430 T CA -0.697 61.545 62.100 0.236 0.000 0.970 430 T CB 0.900 69.841 68.868 0.121 0.000 0.976 430 T HN 0.789 nan 8.240 nan 0.000 0.441 431 c N 1.920 120.304 118.600 -0.360 0.000 2.355 431 c HA 0.923 5.492 4.570 -0.002 0.000 0.332 431 c C 0.120 173.975 174.090 -0.392 0.000 1.255 431 c CA -0.601 55.242 56.329 -0.811 0.000 1.792 431 c CB 0.249 41.847 42.510 -1.520 0.000 2.300 431 c HN 0.798 nan 8.230 nan 0.000 0.515 432 T N 2.753 117.113 114.554 -0.323 0.000 2.861 432 T HA 0.634 4.982 4.350 -0.002 0.000 0.287 432 T C -0.570 174.039 174.700 -0.151 0.000 1.003 432 T CA -0.337 61.658 62.100 -0.174 0.000 0.977 432 T CB 1.650 70.458 68.868 -0.099 0.000 0.996 432 T HN 0.735 nan 8.240 nan 0.000 0.448 433 V N 3.516 123.367 119.914 -0.104 0.000 2.495 433 V HA 0.503 4.622 4.120 -0.002 0.000 0.298 433 V C -0.374 175.705 176.094 -0.024 0.000 1.031 433 V CA -0.839 61.422 62.300 -0.064 0.000 0.871 433 V CB 1.766 33.551 31.823 -0.062 0.000 0.988 433 V HN 0.824 nan 8.190 nan 0.000 0.432 434 Q N 3.274 123.076 119.800 0.003 0.000 2.387 434 Q HA 0.671 5.010 4.340 -0.002 0.000 0.273 434 Q C -1.151 174.904 176.000 0.091 0.000 1.089 434 Q CA -0.725 55.094 55.803 0.027 0.000 0.824 434 Q CB 2.852 31.591 28.738 0.001 0.000 1.367 434 Q HN 0.818 nan 8.270 nan 0.000 0.443 435 H N -0.327 118.725 119.070 -0.031 0.000 3.060 435 H HA 0.111 4.666 4.556 -0.001 0.000 0.330 435 H C 0.105 175.417 175.328 -0.025 0.000 1.305 435 H CA 0.794 56.824 56.048 -0.030 0.000 1.209 435 H CB 1.532 31.277 29.762 -0.028 0.000 1.913 435 H HN 0.799 nan 8.280 nan 0.000 0.534 436 E N 2.026 121.978 120.200 -0.413 0.000 2.130 436 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 436 E C 1.301 177.944 176.600 0.070 0.000 0.998 436 E CA 1.775 58.077 56.400 -0.163 0.000 0.806 436 E CB -0.202 nan 29.700 nan 0.000 0.738 436 E HN 0.598 nan 8.360 nan 0.000 0.459 437 E N -0.667 119.750 120.200 0.361 0.000 2.489 437 E HA 0.074 4.422 4.350 -0.002 0.000 0.193 437 E C -0.038 176.636 176.600 0.124 0.000 1.057 437 E CA -0.145 56.384 56.400 0.216 0.000 0.866 437 E CB -0.057 29.756 29.700 0.188 0.000 0.916 437 E HN 0.512 nan 8.360 nan 0.000 0.500 438 L N 2.369 123.674 121.223 0.137 0.000 2.288 438 L HA 0.193 4.532 4.340 -0.002 0.000 0.283 438 L C -1.606 175.285 176.870 0.035 0.000 1.072 438 L CA -1.549 53.328 54.840 0.061 0.000 0.862 438 L CB 1.087 43.182 42.059 0.059 0.000 1.245 438 L HN -0.120 nan 8.230 nan 0.000 0.432 439 P HA -0.113 nan 4.420 nan 0.000 0.216 439 P C -0.102 177.201 177.300 0.005 0.000 1.153 439 P CA 1.276 64.383 63.100 0.011 0.000 0.858 439 P CB 0.284 31.988 31.700 0.007 0.000 0.789 440 L N -1.664 119.560 121.223 0.002 0.000 2.381 440 L HA 0.459 4.798 4.340 -0.002 0.000 0.268 440 L C -2.509 174.358 176.870 -0.006 0.000 0.997 440 L CA -2.786 52.051 54.840 -0.003 0.000 0.818 440 L CB 1.918 43.972 42.059 -0.007 0.000 1.310 440 L HN -0.333 nan 8.230 nan 0.000 0.416 441 P HA 0.145 nan 4.420 nan 0.000 0.268 441 P C -1.053 176.230 177.300 -0.028 0.000 1.208 441 P CA 0.033 63.123 63.100 -0.016 0.000 0.777 441 P CB 0.481 32.169 31.700 -0.019 0.000 0.875 442 L N 1.354 122.552 121.223 -0.041 0.000 2.317 442 L HA 0.510 4.849 4.340 -0.002 0.000 0.281 442 L C 0.273 177.101 176.870 -0.071 0.000 1.024 442 L CA -0.267 54.539 54.840 -0.057 0.000 0.810 442 L CB 1.622 43.637 42.059 -0.073 0.000 1.240 442 L HN 0.296 nan 8.230 nan 0.000 0.427 443 S N 2.081 117.743 115.700 -0.063 0.000 2.568 443 S HA 0.688 5.157 4.470 -0.002 0.000 0.293 443 S C -0.962 173.606 174.600 -0.053 0.000 1.089 443 S CA -0.941 57.218 58.200 -0.068 0.000 0.945 443 S CB 2.264 65.439 63.200 -0.041 0.000 1.077 443 S HN 0.346 nan 8.310 nan 0.000 0.485 444 K N 1.273 121.641 120.400 -0.053 0.000 2.464 444 K HA 0.605 4.923 4.320 -0.002 0.000 0.253 444 K C -1.056 175.582 176.600 0.062 0.000 0.933 444 K CA -0.606 55.681 56.287 0.000 0.000 0.801 444 K CB 2.156 34.647 32.500 -0.016 0.000 1.271 444 K HN 0.547 nan 8.250 nan 0.000 0.430 445 S N 0.400 116.186 115.700 0.143 0.000 2.593 445 S HA 0.621 5.089 4.470 -0.002 0.000 0.297 445 S C -1.018 173.757 174.600 0.292 0.000 1.112 445 S CA -0.763 57.592 58.200 0.260 0.000 1.043 445 S CB 2.099 65.483 63.200 0.306 0.000 1.054 445 S HN 0.355 nan 8.310 nan 0.000 0.516 446 V N 3.588 123.747 119.914 0.409 0.000 2.841 446 V HA 0.892 5.011 4.120 -0.002 0.000 0.310 446 V C -2.135 174.230 176.094 0.452 0.000 1.090 446 V CA -0.525 61.957 62.300 0.303 0.000 0.930 446 V CB 1.510 33.575 31.823 0.403 0.000 1.014 446 V HN 0.962 nan 8.190 nan 0.000 0.425 447 Y N 3.380 123.792 120.300 0.188 0.000 2.702 447 Y HA 0.601 5.150 4.550 -0.002 0.000 0.336 447 Y C -0.686 174.813 175.900 -0.668 0.000 1.203 447 Y CA -1.312 56.629 58.100 -0.265 0.000 1.072 447 Y CB 0.848 39.216 38.460 -0.154 0.000 1.327 447 Y HN 0.679 nan 8.280 nan 0.000 0.456 448 R N 2.644 122.475 120.500 -1.115 0.000 2.570 448 R HA 0.044 4.382 4.340 -0.002 0.000 0.277 448 R C -0.278 175.939 176.300 -0.139 0.000 1.039 448 R CA -0.027 55.600 56.100 -0.789 0.000 1.065 448 R CB 0.341 30.108 30.300 -0.889 0.000 0.964 448 R HN 0.996 nan 8.270 nan 0.000 0.428 449 N N 1.405 120.095 118.700 -0.018 0.000 2.138 449 N HA -0.164 4.575 4.740 -0.002 0.000 0.271 449 N C 0.488 176.052 175.510 0.089 0.000 1.272 449 N CA 1.326 54.415 53.050 0.066 0.000 0.819 449 N CB 0.659 39.195 38.487 0.081 0.000 1.052 449 N HN 0.621 nan 8.380 nan 0.000 0.479 450 T N -0.195 114.442 114.554 0.138 0.000 3.003 450 T HA 0.318 4.667 4.350 -0.002 0.000 0.261 450 T C 1.027 175.778 174.700 0.085 0.000 1.003 450 T CA -0.067 62.089 62.100 0.093 0.000 0.917 450 T CB -0.120 68.794 68.868 0.077 0.000 1.084 450 T HN 0.439 nan 8.240 nan 0.000 0.522 451 G N 2.451 111.314 108.800 0.105 0.000 2.611 451 G HA2 0.514 4.473 3.960 -0.002 0.000 0.273 451 G HA3 0.514 4.473 3.960 -0.002 0.000 0.273 451 G C -2.557 172.401 174.900 0.098 0.000 1.305 451 G CA -1.377 43.783 45.100 0.099 0.000 1.010 451 G HN 0.168 nan 8.290 nan 0.000 0.509 452 P HA 0.161 nan 4.420 nan 0.000 0.265 452 P C 0.096 177.475 177.300 0.131 0.000 1.187 452 P CA 0.321 63.479 63.100 0.098 0.000 0.766 452 P CB 0.632 32.387 31.700 0.091 0.000 0.820 453 T N -0.795 113.834 114.554 0.125 0.000 2.876 453 T HA 0.729 5.078 4.350 -0.002 0.000 0.289 453 T C -0.768 174.026 174.700 0.156 0.000 1.014 453 T CA -0.616 61.585 62.100 0.169 0.000 0.986 453 T CB 1.167 70.125 68.868 0.150 0.000 1.021 453 T HN 0.216 nan 8.240 nan 0.000 0.458 454 T N 3.851 118.525 114.554 0.201 0.000 3.071 454 T HA 0.555 4.904 4.350 -0.002 0.000 0.311 454 T C -3.029 171.751 174.700 0.134 0.000 1.042 454 T CA -1.015 61.171 62.100 0.144 0.000 1.028 454 T CB 1.879 70.822 68.868 0.125 0.000 1.068 454 T HN 0.475 nan 8.240 nan 0.000 0.451 455 P HA 0.293 nan 4.420 nan 0.000 0.275 455 P C -2.547 174.740 177.300 -0.022 0.000 1.228 455 P CA -1.598 61.502 63.100 0.000 0.000 0.786 455 P CB -0.338 31.361 31.700 -0.002 0.000 0.927 456 P HA 0.148 nan 4.420 nan 0.000 0.275 456 P C -0.752 176.521 177.300 -0.045 0.000 1.228 456 P CA 0.192 63.283 63.100 -0.014 0.000 0.786 456 P CB 0.691 32.246 31.700 -0.241 0.000 0.927 457 L N 3.460 124.674 121.223 -0.014 0.000 2.295 457 L HA 0.483 4.822 4.340 -0.002 0.000 0.285 457 L C 0.465 177.110 176.870 -0.375 0.000 1.035 457 L CA -0.688 54.018 54.840 -0.222 0.000 0.806 457 L CB 0.816 42.782 42.059 -0.155 0.000 1.214 457 L HN 0.233 nan 8.230 nan 0.000 0.426 458 I N 3.324 123.568 120.570 -0.542 0.000 2.382 458 I HA 0.276 4.445 4.170 -0.002 0.000 0.286 458 I C -1.191 174.590 176.117 -0.560 0.000 1.002 458 I CA -0.448 60.610 61.300 -0.404 0.000 1.135 458 I CB 1.120 38.964 38.000 -0.259 0.000 1.288 458 I HN 0.391 nan 8.210 nan 0.000 0.448 459 Y N 7.103 127.365 120.300 -0.063 0.000 2.447 459 Y HA 0.407 4.956 4.550 -0.002 0.000 0.325 459 Y C -2.457 173.198 175.900 -0.409 0.000 0.976 459 Y CA -3.168 54.796 58.100 -0.227 0.000 1.280 459 Y CB 0.959 39.308 38.460 -0.186 0.000 1.104 459 Y HN 0.356 nan 8.280 nan 0.000 0.486 460 P HA 0.242 nan 4.420 nan 0.000 0.279 460 P C -0.997 176.066 177.300 -0.395 0.000 1.239 460 P CA -0.204 62.785 63.100 -0.185 0.000 0.789 460 P CB 0.719 32.376 31.700 -0.072 0.000 0.933 461 F N 1.037 121.079 119.950 0.153 0.000 2.493 461 F HA 0.588 5.115 4.527 -0.001 0.000 0.329 461 F C 0.882 176.717 175.800 0.058 0.000 1.126 461 F CA -0.849 57.224 58.000 0.122 0.000 0.937 461 F CB 1.274 40.358 39.000 0.141 0.000 1.146 461 F HN 0.277 nan 8.300 nan 0.000 0.442 462 A N 3.888 126.832 122.820 0.206 0.000 2.366 462 A HA 0.568 4.887 4.320 -0.002 0.000 0.250 462 A C -2.404 175.147 177.584 -0.055 0.000 1.099 462 A CA -1.282 50.775 52.037 0.034 0.000 0.794 462 A CB -0.430 18.705 19.000 0.225 0.000 1.056 462 A HN 0.493 nan 8.150 nan 0.000 0.499 463 P HA 0.036 nan 4.420 nan 0.000 0.268 463 P C -0.186 177.106 177.300 -0.014 0.000 1.205 463 P CA 0.146 63.129 63.100 -0.196 0.000 0.771 463 P CB 0.209 31.691 31.700 -0.362 0.000 0.858 464 H N 5.029 124.071 119.070 -0.047 0.000 3.001 464 H HA -0.006 4.549 4.556 -0.001 0.000 0.334 464 H C -1.390 173.936 175.328 -0.003 0.000 1.034 464 H CA -0.993 55.047 56.048 -0.013 0.000 1.420 464 H CB 0.432 30.178 29.762 -0.026 0.000 1.405 464 H HN 0.264 nan 8.280 nan 0.000 0.593 465 P HA -0.151 nan 4.420 nan 0.000 0.217 465 P C 0.772 178.160 177.300 0.146 0.000 1.148 465 P CA 1.514 64.623 63.100 0.015 0.000 0.828 465 P CB 0.192 31.846 31.700 -0.077 0.000 0.783 466 E N -0.717 119.699 120.200 0.359 0.000 2.478 466 E HA -0.113 4.236 4.350 -0.002 0.000 0.198 466 E C 1.601 178.262 176.600 0.102 0.000 1.046 466 E CA 0.374 56.897 56.400 0.205 0.000 0.870 466 E CB -0.234 29.564 29.700 0.163 0.000 0.818 466 E HN 0.461 nan 8.360 nan 0.000 0.527 467 E N 0.252 120.514 120.200 0.104 0.000 2.371 467 E HA -0.019 4.329 4.350 -0.002 0.000 0.194 467 E C 1.634 178.251 176.600 0.028 0.000 1.012 467 E CA 0.085 56.504 56.400 0.032 0.000 0.860 467 E CB 0.215 29.915 29.700 -0.001 0.000 0.811 467 E HN 0.269 nan 8.360 nan 0.000 0.502 468 L N 0.523 121.780 121.223 0.056 0.000 2.456 468 L HA -0.082 4.257 4.340 -0.002 0.000 0.224 468 L C 1.960 178.867 176.870 0.062 0.000 1.148 468 L CA 0.491 55.374 54.840 0.071 0.000 0.825 468 L CB -0.010 42.110 42.059 0.103 0.000 0.937 468 L HN 0.011 nan 8.230 nan 0.000 0.450 469 S N -0.507 115.220 115.700 0.046 0.000 2.527 469 S HA 0.175 4.644 4.470 -0.002 0.000 0.222 469 S C 0.905 175.522 174.600 0.028 0.000 0.985 469 S CA 0.159 58.382 58.200 0.037 0.000 0.921 469 S CB 0.010 63.229 63.200 0.031 0.000 0.772 469 S HN 0.181 nan 8.310 nan 0.000 0.529 470 L N 1.308 122.544 121.223 0.021 0.000 2.454 470 L HA 0.265 4.604 4.340 -0.002 0.000 0.256 470 L C 1.674 178.553 176.870 0.016 0.000 1.136 470 L CA -0.402 54.444 54.840 0.010 0.000 0.804 470 L CB 0.529 42.585 42.059 -0.004 0.000 1.181 470 L HN 0.157 nan 8.230 nan 0.000 0.469 471 S N -0.430 115.276 115.700 0.010 0.000 2.496 471 S HA 0.109 4.578 4.470 -0.002 0.000 0.224 471 S C 0.701 175.308 174.600 0.011 0.000 0.996 471 S CA 0.030 58.239 58.200 0.016 0.000 0.927 471 S CB 0.061 63.268 63.200 0.013 0.000 0.774 471 S HN 0.599 nan 8.310 nan 0.000 0.524 472 R N 0.448 120.943 120.500 -0.009 0.000 2.795 472 R HA 0.697 5.036 4.340 -0.002 0.000 0.275 472 R C -1.227 175.035 176.300 -0.064 0.000 0.981 472 R CA -0.791 55.289 56.100 -0.033 0.000 0.917 472 R CB 2.374 32.648 30.300 -0.044 0.000 1.202 472 R HN 0.219 nan 8.270 nan 0.000 0.469 473 V N -1.911 117.932 119.914 -0.118 0.000 3.074 473 V HA 0.664 4.782 4.120 -0.002 0.000 0.314 473 V C -0.343 175.599 176.094 -0.253 0.000 1.117 473 V CA -0.743 61.447 62.300 -0.184 0.000 1.014 473 V CB 2.185 33.849 31.823 -0.265 0.000 1.057 473 V HN 0.684 nan 8.190 nan 0.000 0.438 474 T N 4.330 118.741 114.554 -0.239 0.000 2.749 474 T HA 0.629 4.978 4.350 -0.002 0.000 0.287 474 T C -0.233 174.286 174.700 -0.300 0.000 0.970 474 T CA -0.207 61.753 62.100 -0.233 0.000 0.980 474 T CB 0.624 69.427 68.868 -0.110 0.000 0.924 474 T HN 0.600 nan 8.240 nan 0.000 0.456 475 L N 3.406 124.394 121.223 -0.392 0.000 2.325 475 L HA 0.715 5.053 4.340 -0.002 0.000 0.279 475 L C 0.565 177.378 176.870 -0.094 0.000 1.054 475 L CA -0.597 54.057 54.840 -0.310 0.000 0.804 475 L CB 1.369 43.163 42.059 -0.441 0.000 1.200 475 L HN 0.765 nan 8.230 nan 0.000 0.436 476 S N 0.812 116.634 115.700 0.203 0.000 2.638 476 S HA 0.716 5.184 4.470 -0.002 0.000 0.274 476 S C -1.219 173.626 174.600 0.408 0.000 1.157 476 S CA -0.780 57.583 58.200 0.271 0.000 0.826 476 S CB 2.125 65.406 63.200 0.135 0.000 1.139 476 S HN 0.582 nan 8.310 nan 0.000 0.474 477 c N 1.387 120.128 118.600 0.234 0.000 2.642 477 c HA 0.669 5.238 4.570 -0.002 0.000 0.344 477 c C -0.933 173.341 174.090 0.306 0.000 1.110 477 c CA -0.596 55.861 56.329 0.213 0.000 1.298 477 c CB 0.853 43.303 42.510 -0.100 0.000 1.827 477 c HN 0.936 nan 8.230 nan 0.000 0.467 478 L N 5.027 126.576 121.223 0.542 0.000 2.275 478 L HA 0.833 5.172 4.340 -0.002 0.000 0.288 478 L C -0.710 176.409 176.870 0.416 0.000 1.046 478 L CA 0.251 55.454 54.840 0.605 0.000 0.805 478 L CB 1.135 43.635 42.059 0.735 0.000 1.193 478 L HN 0.492 nan 8.230 nan 0.000 0.426 479 V N 6.333 126.486 119.914 0.399 0.000 2.444 479 V HA 0.721 4.840 4.120 -0.002 0.000 0.294 479 V C -0.166 176.262 176.094 0.558 0.000 1.022 479 V CA -0.573 61.919 62.300 0.319 0.000 0.850 479 V CB 1.370 33.289 31.823 0.160 0.000 0.992 479 V HN 0.967 nan 8.190 nan 0.000 0.426 480 R N 2.565 123.352 120.500 0.478 0.000 2.817 480 R HA 0.828 5.167 4.340 -0.002 0.000 0.268 480 R C 0.558 177.030 176.300 0.287 0.000 1.027 480 R CA -0.200 56.146 56.100 0.411 0.000 0.928 480 R CB 1.559 32.050 30.300 0.320 0.000 1.228 480 R HN 1.077 nan 8.270 nan 0.000 0.469 481 G N -0.105 108.741 108.800 0.076 0.000 2.143 481 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.249 481 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.249 481 G C -0.302 174.633 174.900 0.060 0.000 0.981 481 G CA 0.608 45.734 45.100 0.043 0.000 0.665 481 G HN 0.646 nan 8.290 nan 0.000 0.528 482 F N -0.422 119.579 119.950 0.086 0.000 2.403 482 F HA 0.932 5.458 4.527 -0.002 0.000 0.326 482 F C 0.339 176.283 175.800 0.239 0.000 1.081 482 F CA -1.788 56.226 58.000 0.023 0.000 1.041 482 F CB 1.097 39.937 39.000 -0.266 0.000 1.234 482 F HN 0.092 nan 8.300 nan 0.000 0.503 483 R N 1.665 122.446 120.500 0.469 0.000 2.584 483 R HA 0.430 4.769 4.340 -0.002 0.000 0.276 483 R C -2.905 173.719 176.300 0.541 0.000 1.046 483 R CA -1.893 54.515 56.100 0.513 0.000 0.906 483 R CB 2.587 33.089 30.300 0.336 0.000 1.215 483 R HN 0.451 nan 8.270 nan 0.000 0.449 484 P HA 0.094 nan 4.420 nan 0.000 0.293 484 P C -0.240 177.245 177.300 0.308 0.000 1.304 484 P CA -0.450 62.837 63.100 0.311 0.000 0.767 484 P CB 0.728 32.518 31.700 0.150 0.000 1.247 485 R N -0.667 119.685 120.500 -0.248 0.000 2.235 485 R HA -0.007 4.332 4.340 -0.002 0.000 0.213 485 R C -0.579 175.758 176.300 0.061 0.000 1.059 485 R CA 0.712 56.533 56.100 -0.465 0.000 0.997 485 R CB -1.059 28.486 30.300 -1.259 0.000 0.884 485 R HN 0.284 nan 8.270 nan 0.000 0.462 486 D N 1.613 122.046 120.400 0.055 0.000 2.382 486 D HA 0.269 4.908 4.640 -0.002 0.000 0.259 486 D C -0.499 175.843 176.300 0.070 0.000 1.224 486 D CA 0.448 54.474 54.000 0.043 0.000 0.894 486 D CB 0.970 41.782 40.800 0.020 0.000 1.127 486 D HN 0.236 nan 8.370 nan 0.000 0.487 487 I N 0.921 121.519 120.570 0.046 0.000 2.918 487 I HA 0.319 4.487 4.170 -0.002 0.000 0.301 487 I C -1.629 174.483 176.117 -0.009 0.000 1.312 487 I CA -0.756 60.536 61.300 -0.012 0.000 1.007 487 I CB 2.113 39.956 38.000 -0.261 0.000 1.281 487 I HN 0.244 nan 8.210 nan 0.000 0.440 488 E N 6.419 126.613 120.200 -0.010 0.000 2.272 488 E HA 0.517 4.866 4.350 -0.002 0.000 0.269 488 E C -1.805 174.788 176.600 -0.012 0.000 0.877 488 E CA -0.720 55.687 56.400 0.012 0.000 0.755 488 E CB 1.764 31.478 29.700 0.022 0.000 1.192 488 E HN 0.392 nan 8.360 nan 0.000 0.422 489 I N 3.694 124.272 120.570 0.013 0.000 2.404 489 I HA 0.485 4.654 4.170 -0.002 0.000 0.293 489 I C 0.118 176.194 176.117 -0.069 0.000 0.992 489 I CA -0.575 60.680 61.300 -0.076 0.000 1.149 489 I CB 1.320 39.278 38.000 -0.070 0.000 1.315 489 I HN 0.608 nan 8.210 nan 0.000 0.446 490 R N 3.605 123.960 120.500 -0.242 0.000 2.867 490 R HA 0.608 4.946 4.340 -0.002 0.000 0.268 490 R C -1.706 174.298 176.300 -0.493 0.000 1.014 490 R CA -0.776 55.187 56.100 -0.227 0.000 0.946 490 R CB 2.539 32.801 30.300 -0.063 0.000 1.208 490 R HN 0.431 nan 8.270 nan 0.000 0.477 491 W N 0.891 121.900 121.300 -0.485 0.000 2.864 491 W HA 0.526 5.185 4.660 -0.003 0.000 0.343 491 W C -1.037 175.417 176.519 -0.109 0.000 1.109 491 W CA -0.498 56.647 57.345 -0.333 0.000 1.192 491 W CB 1.282 30.457 29.460 -0.475 0.000 1.426 491 W HN 0.174 nan 8.180 nan 0.000 0.529 492 L N 2.206 123.554 121.223 0.208 0.000 2.341 492 L HA 0.651 4.990 4.340 -0.002 0.000 0.267 492 L C -0.328 176.647 176.870 0.176 0.000 1.009 492 L CA -1.084 53.836 54.840 0.134 0.000 0.819 492 L CB 2.028 44.103 42.059 0.028 0.000 1.323 492 L HN 0.362 nan 8.230 nan 0.000 0.425 493 R N 1.325 121.862 120.500 0.062 0.000 2.502 493 R HA 0.293 4.632 4.340 -0.002 0.000 0.298 493 R C -1.106 175.082 176.300 -0.187 0.000 1.018 493 R CA -0.461 55.581 56.100 -0.098 0.000 0.899 493 R CB 0.978 31.310 30.300 0.055 0.000 1.181 493 R HN 0.684 nan 8.270 nan 0.000 0.444 494 D N 4.577 124.764 120.400 -0.355 0.000 2.692 494 D HA -0.218 4.421 4.640 -0.002 0.000 0.233 494 D C -0.348 175.919 176.300 -0.056 0.000 1.172 494 D CA 1.920 55.774 54.000 -0.244 0.000 0.636 494 D CB -0.774 39.961 40.800 -0.108 0.000 1.028 494 D HN 0.882 nan 8.370 nan 0.000 0.419 495 H N -3.457 115.586 119.070 -0.045 0.000 3.415 495 H HA -0.199 4.356 4.556 -0.002 0.000 0.213 495 H C 0.523 175.846 175.328 -0.009 0.000 1.091 495 H CA 1.427 57.463 56.048 -0.020 0.000 1.182 495 H CB -1.091 28.657 29.762 -0.023 0.000 1.160 495 H HN 0.424 nan 8.280 nan 0.000 0.319 496 R N 0.319 120.857 120.500 0.063 0.000 2.711 496 R HA 0.708 5.047 4.340 -0.002 0.000 0.284 496 R C 0.176 176.511 176.300 0.059 0.000 0.968 496 R CA -0.158 55.976 56.100 0.056 0.000 0.924 496 R CB 1.958 32.287 30.300 0.049 0.000 1.162 496 R HN 0.171 nan 8.270 nan 0.000 0.465 497 A N 2.170 125.025 122.820 0.058 0.000 2.511 497 A HA 0.209 4.528 4.320 -0.002 0.000 0.242 497 A C 0.204 177.862 177.584 0.124 0.000 1.069 497 A CA -0.210 51.876 52.037 0.083 0.000 0.763 497 A CB 0.301 19.338 19.000 0.062 0.000 1.001 497 A HN 0.409 nan 8.150 nan 0.000 0.498 498 V N 5.547 125.577 119.914 0.193 0.000 2.465 498 V HA 0.257 4.376 4.120 -0.002 0.000 0.279 498 V C -1.925 174.350 176.094 0.302 0.000 1.045 498 V CA -1.212 61.238 62.300 0.251 0.000 0.938 498 V CB 1.006 33.027 31.823 0.331 0.000 0.986 498 V HN 0.826 nan 8.190 nan 0.000 0.467 499 P HA 0.138 nan 4.420 nan 0.000 0.269 499 P C 0.590 177.899 177.300 0.014 0.000 1.209 499 P CA -0.087 63.071 63.100 0.095 0.000 0.776 499 P CB 0.731 32.451 31.700 0.034 0.000 0.876 500 A N 2.426 125.168 122.820 -0.130 0.000 2.070 500 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 500 A C 1.815 179.034 177.584 -0.608 0.000 1.159 500 A CA 2.094 53.796 52.037 -0.558 0.000 0.656 500 A CB -1.655 17.155 19.000 -0.316 0.000 0.800 500 A HN 0.647 nan 8.150 nan 0.000 0.453 501 T N -2.372 112.007 114.554 -0.291 0.000 3.072 501 T HA -0.013 4.336 4.350 -0.002 0.000 0.266 501 T C 1.076 175.659 174.700 -0.194 0.000 1.127 501 T CA 1.318 63.290 62.100 -0.213 0.000 1.107 501 T CB -0.204 68.595 68.868 -0.115 0.000 0.910 501 T HN 0.649 nan 8.240 nan 0.000 0.513 502 E N 0.330 120.416 120.200 -0.190 0.000 2.481 502 E HA 0.320 4.669 4.350 -0.002 0.000 0.198 502 E C -0.265 176.322 176.600 -0.022 0.000 1.027 502 E CA -0.332 56.029 56.400 -0.065 0.000 0.900 502 E CB 0.262 29.980 29.700 0.031 0.000 0.993 502 E HN 0.798 nan 8.360 nan 0.000 0.482 503 F N -2.494 117.381 119.950 -0.125 0.000 2.715 503 F HA 0.685 5.211 4.527 -0.002 0.000 0.318 503 F C -1.199 174.560 175.800 -0.069 0.000 1.141 503 F CA -1.520 56.368 58.000 -0.187 0.000 0.950 503 F CB 1.187 39.981 39.000 -0.343 0.000 1.374 503 F HN -0.315 nan 8.300 nan 0.000 0.477 504 V N 0.456 120.496 119.914 0.211 0.000 2.808 504 V HA 0.756 4.874 4.120 -0.002 0.000 0.308 504 V C -1.392 174.854 176.094 0.252 0.000 1.099 504 V CA -0.111 62.273 62.300 0.140 0.000 0.920 504 V CB 2.294 34.148 31.823 0.052 0.000 1.014 504 V HN 1.061 nan 8.190 nan 0.000 0.425 505 T N 3.998 118.691 114.554 0.231 0.000 2.841 505 T HA 0.513 4.862 4.350 -0.002 0.000 0.283 505 T C -0.129 174.668 174.700 0.161 0.000 1.000 505 T CA -0.125 62.110 62.100 0.225 0.000 0.977 505 T CB 1.438 70.460 68.868 0.257 0.000 0.979 505 T HN 1.048 nan 8.240 nan 0.000 0.446 506 T N 0.626 115.286 114.554 0.177 0.000 2.898 506 T HA 0.569 4.918 4.350 -0.002 0.000 0.301 506 T C 0.611 175.348 174.700 0.061 0.000 1.049 506 T CA -0.883 61.294 62.100 0.127 0.000 1.095 506 T CB 0.556 69.520 68.868 0.160 0.000 0.976 506 T HN 0.750 nan 8.240 nan 0.000 0.539 507 A N 2.719 125.557 122.820 0.029 0.000 2.511 507 A HA 0.421 4.740 4.320 -0.002 0.000 0.242 507 A C 0.716 178.274 177.584 -0.044 0.000 1.069 507 A CA -0.658 51.383 52.037 0.006 0.000 0.763 507 A CB -0.115 18.888 19.000 0.006 0.000 1.001 507 A HN 1.152 nan 8.150 nan 0.000 0.498 508 V N 4.122 124.025 119.914 -0.019 0.000 2.694 508 V HA 0.278 4.397 4.120 -0.002 0.000 0.306 508 V C -0.016 176.049 176.094 -0.048 0.000 1.054 508 V CA 0.781 63.063 62.300 -0.030 0.000 1.161 508 V CB -0.094 31.770 31.823 0.069 0.000 0.916 508 V HN 0.660 nan 8.190 nan 0.000 0.490 509 L N 7.038 128.180 121.223 -0.135 0.000 2.393 509 L HA 0.563 4.902 4.340 -0.002 0.000 0.260 509 L C -2.514 174.494 176.870 0.230 0.000 1.002 509 L CA -2.114 52.741 54.840 0.024 0.000 0.818 509 L CB 2.669 44.690 42.059 -0.064 0.000 1.369 509 L HN 0.438 nan 8.230 nan 0.000 0.412 510 P HA 0.099 nan 4.420 nan 0.000 0.268 510 P C -0.913 176.434 177.300 0.079 0.000 1.205 510 P CA -0.215 62.839 63.100 -0.077 0.000 0.771 510 P CB 0.455 32.093 31.700 -0.103 0.000 0.858 511 E N 1.486 121.671 120.200 -0.026 0.000 2.392 511 E HA 0.049 4.398 4.350 -0.002 0.000 0.256 511 E C 0.595 177.167 176.600 -0.047 0.000 1.145 511 E CA -0.640 55.767 56.400 0.011 0.000 0.929 511 E CB 0.459 30.114 29.700 -0.075 0.000 0.998 511 E HN 0.520 nan 8.360 nan 0.000 0.442 512 E N 2.543 122.704 120.200 -0.064 0.000 2.436 512 E HA -0.132 4.216 4.350 -0.002 0.000 0.262 512 E C 0.663 177.225 176.600 -0.064 0.000 1.063 512 E CA 0.032 56.398 56.400 -0.057 0.000 0.944 512 E CB 0.467 30.125 29.700 -0.070 0.000 0.950 512 E HN 0.626 nan 8.360 nan 0.000 0.444 513 R N 0.966 121.436 120.500 -0.050 0.000 2.241 513 R HA -0.105 4.234 4.340 -0.002 0.000 0.224 513 R C 1.428 177.700 176.300 -0.047 0.000 1.101 513 R CA 1.733 57.804 56.100 -0.048 0.000 0.995 513 R CB -0.783 29.496 30.300 -0.035 0.000 0.870 513 R HN 0.662 nan 8.270 nan 0.000 0.463 514 T N -3.034 111.491 114.554 -0.048 0.000 3.065 514 T HA 0.309 4.658 4.350 -0.002 0.000 0.252 514 T C 2.000 176.671 174.700 -0.048 0.000 1.099 514 T CA 0.268 62.341 62.100 -0.044 0.000 1.063 514 T CB 0.441 69.284 68.868 -0.043 0.000 0.948 514 T HN 0.287 nan 8.240 nan 0.000 0.506 515 A N 2.032 124.816 122.820 -0.060 0.000 2.070 515 A HA 0.052 4.371 4.320 -0.002 0.000 0.220 515 A C 1.298 178.856 177.584 -0.043 0.000 1.159 515 A CA 0.590 52.590 52.037 -0.062 0.000 0.656 515 A CB -0.340 18.610 19.000 -0.084 0.000 0.800 515 A HN 0.554 nan 8.150 nan 0.000 0.453 522 G N 0.849 109.652 108.800 0.005 0.000 2.681 522 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.220 522 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.220 522 G C -0.602 174.257 174.900 -0.068 0.000 1.353 522 G CA -0.596 44.499 45.100 -0.010 0.000 0.872 522 G HN 0.041 nan 8.290 nan 0.000 0.557 523 D N 1.268 121.589 120.400 -0.131 0.000 2.423 523 D HA 0.476 5.115 4.640 -0.002 0.000 0.238 523 D C 1.275 177.292 176.300 -0.471 0.000 1.142 523 D CA 1.201 54.998 54.000 -0.337 0.000 0.884 523 D CB 0.898 41.396 40.800 -0.504 0.000 1.199 523 D HN 0.835 nan 8.370 nan 0.000 0.438 524 T N -1.396 112.857 114.554 -0.502 0.000 2.948 524 T HA 0.730 5.079 4.350 -0.002 0.000 0.285 524 T C -0.242 173.957 174.700 -0.835 0.000 1.019 524 T CA -0.742 61.067 62.100 -0.486 0.000 1.013 524 T CB 0.766 69.507 68.868 -0.212 0.000 1.117 524 T HN 0.180 nan 8.240 nan 0.000 0.533 525 F N 0.129 119.811 119.950 -0.448 0.000 2.631 525 F HA 0.794 5.319 4.527 -0.003 0.000 0.328 525 F C -0.512 174.872 175.800 -0.694 0.000 1.067 525 F CA -1.364 56.309 58.000 -0.546 0.000 0.969 525 F CB 2.040 40.661 39.000 -0.631 0.000 1.332 525 F HN 0.857 nan 8.300 nan 0.000 0.490 526 F N 0.019 119.868 119.950 -0.169 0.000 2.645 526 F HA 0.867 5.391 4.527 -0.004 0.000 0.310 526 F C -1.760 174.252 175.800 0.353 0.000 1.102 526 F CA -1.428 56.641 58.000 0.115 0.000 0.952 526 F CB 1.263 40.335 39.000 0.120 0.000 1.326 526 F HN 0.442 nan 8.300 nan 0.000 0.456 527 V N 0.295 120.438 119.914 0.382 0.000 3.078 527 V HA 0.708 4.826 4.120 -0.002 0.000 0.311 527 V C -2.112 174.251 176.094 0.449 0.000 1.138 527 V CA -1.098 61.322 62.300 0.199 0.000 1.007 527 V CB 1.772 33.722 31.823 0.212 0.000 1.045 527 V HN 1.174 nan 8.190 nan 0.000 0.432 528 Y N 1.143 121.593 120.300 0.250 0.000 2.425 528 Y HA 0.803 5.352 4.550 -0.001 0.000 0.344 528 Y C -0.306 175.748 175.900 0.258 0.000 0.969 528 Y CA -0.272 58.006 58.100 0.296 0.000 1.052 528 Y CB 2.186 40.831 38.460 0.309 0.000 1.215 528 Y HN 1.029 nan 8.280 nan 0.000 0.451 529 S N 5.530 121.041 115.700 -0.316 0.000 2.536 529 S HA 0.737 5.206 4.470 -0.002 0.000 0.287 529 S C -1.629 172.858 174.600 -0.187 0.000 1.101 529 S CA -0.836 57.330 58.200 -0.058 0.000 0.950 529 S CB 0.777 64.122 63.200 0.241 0.000 1.056 529 S HN 0.765 nan 8.310 nan 0.000 0.481 530 K N 2.634 122.990 120.400 -0.074 0.000 2.477 530 K HA 0.726 5.044 4.320 -0.002 0.000 0.255 530 K C -1.398 175.003 176.600 -0.331 0.000 0.952 530 K CA -0.985 55.191 56.287 -0.185 0.000 0.826 530 K CB 1.966 34.397 32.500 -0.115 0.000 1.331 530 K HN 0.617 nan 8.250 nan 0.000 0.437 531 M N 2.241 121.484 119.600 -0.596 0.000 2.224 531 M HA 0.200 4.679 4.480 -0.002 0.000 0.281 531 M C -1.494 174.528 176.300 -0.464 0.000 1.025 531 M CA -0.393 54.519 55.300 -0.646 0.000 0.954 531 M CB 2.456 34.301 32.600 -1.259 0.000 1.639 531 M HN 0.826 nan 8.290 nan 0.000 0.461 532 S N 4.135 119.664 115.700 -0.284 0.000 2.499 532 S HA 0.632 5.101 4.470 -0.002 0.000 0.275 532 S C -0.674 173.796 174.600 -0.217 0.000 1.257 532 S CA -0.548 57.519 58.200 -0.222 0.000 1.050 532 S CB 0.279 63.399 63.200 -0.133 0.000 0.937 532 S HN 0.653 nan 8.310 nan 0.000 0.490 533 V N 2.599 122.371 119.914 -0.237 0.000 2.914 533 V HA 0.646 4.765 4.120 -0.002 0.000 0.314 533 V C -0.237 175.824 176.094 -0.054 0.000 1.084 533 V CA -1.099 61.104 62.300 -0.162 0.000 0.963 533 V CB 1.592 33.202 31.823 -0.355 0.000 1.025 533 V HN 0.841 nan 8.190 nan 0.000 0.432 534 E N 1.749 121.975 120.200 0.042 0.000 2.415 534 E HA 0.090 4.439 4.350 -0.002 0.000 0.263 534 E C 0.814 177.484 176.600 0.117 0.000 0.995 534 E CA 0.493 56.935 56.400 0.070 0.000 0.915 534 E CB 1.281 31.034 29.700 0.088 0.000 0.951 534 E HN 0.864 nan 8.360 nan 0.000 0.449 535 T N 2.771 117.381 114.554 0.094 0.000 2.759 535 T HA -0.213 4.136 4.350 -0.002 0.000 0.269 535 T C 1.776 176.591 174.700 0.190 0.000 1.042 535 T CA 1.390 63.577 62.100 0.145 0.000 1.140 535 T CB -0.005 68.922 68.868 0.098 0.000 0.864 535 T HN 0.616 nan 8.240 nan 0.000 0.455 536 A N 1.581 124.482 122.820 0.135 0.000 1.940 536 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 536 A C 2.294 179.963 177.584 0.143 0.000 1.176 536 A CA 1.574 53.682 52.037 0.117 0.000 0.631 536 A CB -0.406 18.644 19.000 0.082 0.000 0.814 536 A HN 0.433 nan 8.150 nan 0.000 0.446 537 K N -1.486 119.030 120.400 0.193 0.000 2.062 537 K HA -0.135 4.184 4.320 -0.002 0.000 0.205 537 K C 1.990 178.793 176.600 0.339 0.000 1.051 537 K CA 1.146 57.578 56.287 0.242 0.000 0.941 537 K CB -0.295 32.394 32.500 0.315 0.000 0.719 537 K HN 0.803 nan 8.250 nan 0.000 0.440 538 W N 2.455 123.873 121.300 0.198 0.000 2.333 538 W HA -0.236 4.423 4.660 -0.001 0.000 0.316 538 W C 1.200 177.799 176.519 0.133 0.000 1.215 538 W CA 1.391 58.850 57.345 0.191 0.000 1.278 538 W CB -0.222 29.276 29.460 0.063 0.000 1.154 538 W HN 0.117 nan 8.180 nan 0.000 0.486 539 N N 0.369 119.135 118.700 0.110 0.000 2.364 539 N HA -0.092 4.647 4.740 -0.002 0.000 0.183 539 N C 1.768 177.236 175.510 -0.070 0.000 1.022 539 N CA 1.621 54.653 53.050 -0.031 0.000 0.883 539 N CB -1.052 37.479 38.487 0.073 0.000 0.965 539 N HN 0.281 nan 8.380 nan 0.000 0.438 540 G N -0.870 107.921 108.800 -0.016 0.000 2.813 540 G HA2 0.215 4.173 3.960 -0.002 0.000 0.209 540 G HA3 0.215 4.173 3.960 -0.002 0.000 0.209 540 G C 0.964 175.826 174.900 -0.064 0.000 1.150 540 G CA 0.597 45.684 45.100 -0.021 0.000 0.785 540 G HN 0.446 nan 8.290 nan 0.000 0.535 541 G N -0.997 107.728 108.800 -0.125 0.000 2.159 541 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.227 541 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.227 541 G C 0.400 175.226 174.900 -0.123 0.000 0.986 541 G CA 0.157 45.164 45.100 -0.155 0.000 0.651 541 G HN 0.575 nan 8.290 nan 0.000 0.523 542 T N 0.964 115.465 114.554 -0.088 0.000 2.933 542 T HA 0.355 4.704 4.350 -0.002 0.000 0.306 542 T C 0.762 175.302 174.700 -0.266 0.000 1.045 542 T CA 0.435 62.413 62.100 -0.204 0.000 1.143 542 T CB 1.863 70.564 68.868 -0.279 0.000 1.003 542 T HN 0.539 nan 8.240 nan 0.000 0.540 543 V N 4.974 124.686 119.914 -0.338 0.000 2.383 543 V HA 0.442 4.561 4.120 -0.002 0.000 0.275 543 V C -0.235 175.636 176.094 -0.371 0.000 1.036 543 V CA -0.485 61.680 62.300 -0.225 0.000 0.889 543 V CB 0.147 31.853 31.823 -0.195 0.000 0.985 543 V HN 0.666 nan 8.190 nan 0.000 0.459 544 F N 2.387 122.397 119.950 0.100 0.000 2.541 544 F HA 0.883 5.409 4.527 -0.001 0.000 0.331 544 F C 0.422 176.292 175.800 0.117 0.000 1.057 544 F CA -0.653 57.439 58.000 0.154 0.000 0.975 544 F CB 1.854 41.033 39.000 0.298 0.000 1.246 544 F HN 0.554 nan 8.300 nan 0.000 0.484 545 A N 0.177 123.181 122.820 0.307 0.000 2.547 545 A HA 0.643 4.962 4.320 -0.002 0.000 0.297 545 A C -1.333 176.139 177.584 -0.186 0.000 1.056 545 A CA -0.859 51.214 52.037 0.061 0.000 0.688 545 A CB 0.667 19.655 19.000 -0.019 0.000 1.282 545 A HN 1.057 nan 8.150 nan 0.000 0.400 546 c N 1.526 119.805 118.600 -0.536 0.000 2.329 546 c HA 0.859 5.428 4.570 -0.002 0.000 0.329 546 c C 0.009 173.755 174.090 -0.573 0.000 1.275 546 c CA -0.710 54.970 56.329 -1.082 0.000 1.726 546 c CB -0.051 41.530 42.510 -1.548 0.000 2.291 546 c HN 1.008 nan 8.230 nan 0.000 0.514 547 M N 4.236 123.527 119.600 -0.515 0.000 2.311 547 M HA 0.661 5.140 4.480 -0.002 0.000 0.325 547 M C -0.324 175.842 176.300 -0.224 0.000 1.061 547 M CA -0.188 54.957 55.300 -0.257 0.000 0.957 547 M CB 1.694 34.197 32.600 -0.162 0.000 1.646 547 M HN 1.015 nan 8.290 nan 0.000 0.434 548 A N 4.545 127.282 122.820 -0.138 0.000 2.305 548 A HA 0.721 5.040 4.320 -0.002 0.000 0.322 548 A C -1.154 176.428 177.584 -0.003 0.000 1.187 548 A CA -0.628 51.341 52.037 -0.113 0.000 0.825 548 A CB 1.085 19.990 19.000 -0.159 0.000 1.164 548 A HN 0.660 nan 8.150 nan 0.000 0.498 549 V N 4.430 124.355 119.914 0.018 0.000 2.378 549 V HA 0.512 4.631 4.120 -0.002 0.000 0.288 549 V C -0.359 175.810 176.094 0.125 0.000 1.016 549 V CA -0.306 62.063 62.300 0.116 0.000 0.840 549 V CB 1.013 32.907 31.823 0.119 0.000 0.994 549 V HN 0.974 nan 8.190 nan 0.000 0.431 550 H N 3.759 122.817 119.070 -0.020 0.000 3.086 550 H HA 0.203 4.758 4.556 -0.002 0.000 0.353 550 H C 0.693 175.939 175.328 -0.136 0.000 1.134 550 H CA -0.132 55.878 56.048 -0.064 0.000 1.248 550 H CB 2.434 32.097 29.762 -0.165 0.000 1.878 550 H HN 0.831 nan 8.280 nan 0.000 0.527 551 E N 2.463 122.397 120.200 -0.444 0.000 2.265 551 E HA -0.088 4.261 4.350 -0.002 0.000 0.196 551 E C 1.077 177.594 176.600 -0.140 0.000 0.996 551 E CA 1.154 57.332 56.400 -0.369 0.000 0.832 551 E CB 0.112 29.732 29.700 -0.134 0.000 0.756 551 E HN 0.440 nan 8.360 nan 0.000 0.491 552 A N 1.186 124.094 122.820 0.147 0.000 2.208 552 A HA 0.186 4.505 4.320 -0.002 0.000 0.209 552 A C 1.142 178.771 177.584 0.075 0.000 1.161 552 A CA -0.133 52.012 52.037 0.179 0.000 0.782 552 A CB -0.217 18.973 19.000 0.318 0.000 0.816 552 A HN 0.151 nan 8.150 nan 0.000 0.477 553 L N -0.141 121.102 121.223 0.034 0.000 2.417 553 L HA 0.169 4.508 4.340 -0.002 0.000 0.268 553 L C -1.274 175.524 176.870 -0.121 0.000 1.158 553 L CA -1.765 53.038 54.840 -0.061 0.000 0.819 553 L CB 0.565 42.572 42.059 -0.088 0.000 1.112 553 L HN 0.048 nan 8.230 nan 0.000 0.458 554 P HA -0.205 nan 4.420 nan 0.000 0.216 554 P C 1.086 178.280 177.300 -0.176 0.000 1.167 554 P CA 1.832 64.852 63.100 -0.132 0.000 0.914 554 P CB 0.138 31.758 31.700 -0.134 0.000 0.793 555 M N -2.024 117.404 119.600 -0.286 0.000 2.475 555 M HA 0.192 4.671 4.480 -0.002 0.000 0.261 555 M C 0.034 176.127 176.300 -0.346 0.000 1.177 555 M CA 0.034 55.121 55.300 -0.355 0.000 0.979 555 M CB 0.407 32.660 32.600 -0.578 0.000 1.482 555 M HN -0.160 nan 8.290 nan 0.000 0.484 556 R N -1.018 119.319 120.500 -0.271 0.000 3.840 556 R HA -0.197 4.142 4.340 -0.002 0.000 0.464 556 R C -0.645 175.669 176.300 0.023 0.000 0.986 556 R CA 1.264 57.228 56.100 -0.225 0.000 1.305 556 R CB -2.962 27.141 30.300 -0.328 0.000 1.950 556 R HN 0.589 nan 8.270 nan 0.000 0.526 557 F N -3.219 116.688 119.950 -0.073 0.000 2.686 557 F HA 0.816 5.342 4.527 -0.002 0.000 0.311 557 F C -0.532 175.228 175.800 -0.066 0.000 1.128 557 F CA -0.932 57.034 58.000 -0.056 0.000 0.946 557 F CB 1.934 40.915 39.000 -0.031 0.000 1.336 557 F HN -0.067 nan 8.300 nan 0.000 0.457 558 S N 0.522 116.278 115.700 0.094 0.000 2.537 558 S HA 0.568 5.036 4.470 -0.002 0.000 0.271 558 S C -1.901 172.711 174.600 0.021 0.000 1.148 558 S CA -0.593 57.599 58.200 -0.013 0.000 0.868 558 S CB 1.751 64.889 63.200 -0.103 0.000 1.115 558 S HN 1.074 nan 8.310 nan 0.000 0.461 559 Q N 3.041 122.844 119.800 0.006 0.000 2.413 559 Q HA 0.745 5.084 4.340 -0.002 0.000 0.276 559 Q C -1.281 174.674 176.000 -0.074 0.000 1.099 559 Q CA -1.227 54.546 55.803 -0.050 0.000 0.814 559 Q CB 1.540 30.270 28.738 -0.014 0.000 1.379 559 Q HN 0.454 nan 8.270 nan 0.000 0.436 560 R N 1.283 121.715 120.500 -0.114 0.000 2.621 560 R HA 0.456 4.795 4.340 -0.002 0.000 0.292 560 R C -0.682 175.587 176.300 -0.053 0.000 0.969 560 R CA -0.538 55.510 56.100 -0.086 0.000 0.887 560 R CB 2.082 32.312 30.300 -0.116 0.000 1.180 560 R HN 0.986 nan 8.270 nan 0.000 0.450 561 T N -0.148 114.405 114.554 -0.002 0.000 2.913 561 T HA 0.655 5.003 4.350 -0.002 0.000 0.287 561 T C 0.077 174.850 174.700 0.121 0.000 1.008 561 T CA -0.687 61.445 62.100 0.053 0.000 1.067 561 T CB 0.848 69.742 68.868 0.043 0.000 0.996 561 T HN 0.205 nan 8.240 nan 0.000 0.513 562 L N 1.685 123.054 121.223 0.242 0.000 2.385 562 L HA 0.656 4.994 4.340 -0.002 0.000 0.273 562 L C -0.198 176.953 176.870 0.469 0.000 0.990 562 L CA -0.467 54.605 54.840 0.386 0.000 0.821 562 L CB 2.032 44.375 42.059 0.473 0.000 1.279 562 L HN 0.869 nan 8.230 nan 0.000 0.412 563 Q N 2.109 122.086 119.800 0.295 0.000 2.386 563 Q HA 0.328 4.667 4.340 -0.002 0.000 0.274 563 Q C -1.269 174.464 176.000 -0.445 0.000 1.011 563 Q CA -0.907 54.838 55.803 -0.098 0.000 0.867 563 Q CB 2.375 31.080 28.738 -0.055 0.000 1.409 563 Q HN 0.560 nan 8.270 nan 0.000 0.395 564 K N 2.274 121.985 120.400 -1.149 0.000 2.485 564 K HA 0.005 4.323 4.320 -0.002 0.000 0.277 564 K C -0.674 175.750 176.600 -0.293 0.000 0.990 564 K CA 0.284 56.053 56.287 -0.863 0.000 0.994 564 K CB 0.646 32.514 32.500 -1.053 0.000 0.906 564 K HN 0.463 nan 8.250 nan 0.000 0.488 565 Q N 1.742 121.483 119.800 -0.099 0.000 2.243 565 Q HA 0.293 4.631 4.340 -0.002 0.000 0.252 565 Q C -0.133 175.843 176.000 -0.040 0.000 0.909 565 Q CA -0.313 55.467 55.803 -0.039 0.000 0.922 565 Q CB 1.761 30.513 28.738 0.025 0.000 1.215 565 Q HN 0.735 nan 8.270 nan 0.000 0.427 566 A N 0.000 122.798 122.820 -0.037 0.000 2.254 566 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 566 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 566 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 566 A HN 0.000 nan 8.150 nan 0.000 0.486