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_A 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 LPEERTANGX 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 0.000 177.285 177.300 -0.026 0.000 1.155 349 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 349 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 350 I N 2.050 122.592 120.570 -0.046 0.000 2.668 350 I HA 0.048 3.967 4.170 -0.419 0.000 0.285 350 I C 0.536 176.597 176.117 -0.092 0.000 1.168 350 I CA 0.580 61.838 61.300 -0.070 0.000 1.424 350 I CB 0.394 38.332 38.000 -0.104 0.000 1.377 350 I HN 0.267 nan 8.210 nan 0.000 0.560 351 Q N 5.742 125.473 119.800 -0.115 0.000 2.387 351 Q HA 0.695 4.784 4.340 -0.419 0.000 0.273 351 Q C -1.290 174.498 176.000 -0.353 0.000 1.089 351 Q CA -1.041 54.613 55.803 -0.248 0.000 0.824 351 Q CB 3.217 31.793 28.738 -0.270 0.000 1.367 351 Q HN 0.427 nan 8.270 nan 0.000 0.443 352 L N 1.457 122.370 121.223 -0.516 0.000 2.385 352 L HA 0.529 4.618 4.340 -0.419 0.000 0.273 352 L C -2.038 174.484 176.870 -0.582 0.000 0.990 352 L CA -0.367 54.230 54.840 -0.406 0.000 0.821 352 L CB 1.302 43.225 42.059 -0.226 0.000 1.279 352 L HN 0.511 nan 8.230 nan 0.000 0.412 353 Y N 3.546 123.843 120.300 -0.006 0.000 2.376 353 Y HA 0.790 5.085 4.550 -0.424 0.000 0.340 353 Y C 0.162 176.076 175.900 0.023 0.000 0.965 353 Y CA -0.774 57.331 58.100 0.009 0.000 1.078 353 Y CB 2.078 40.546 38.460 0.014 0.000 1.193 353 Y HN 0.742 nan 8.280 nan 0.000 0.452 354 A N 4.462 127.390 122.820 0.180 0.000 2.276 354 A HA 0.817 4.885 4.320 -0.419 0.000 0.316 354 A C -0.846 176.840 177.584 0.170 0.000 1.229 354 A CA -0.589 51.552 52.037 0.172 0.000 0.851 354 A CB 0.144 19.239 19.000 0.159 0.000 1.165 354 A HN 0.763 nan 8.150 nan 0.000 0.513 355 I N 4.158 124.824 120.570 0.160 0.000 2.418 355 I HA 0.340 4.259 4.170 -0.419 0.000 0.287 355 I C -2.360 173.763 176.117 0.009 0.000 1.008 355 I CA -2.154 59.191 61.300 0.076 0.000 1.104 355 I CB 2.326 40.354 38.000 0.047 0.000 1.264 355 I HN 0.423 nan 8.210 nan 0.000 0.438 356 P HA 0.258 nan 4.420 nan 0.000 0.274 356 P C -2.522 174.561 177.300 -0.361 0.000 1.237 356 P CA -1.403 61.571 63.100 -0.211 0.000 0.793 356 P CB -0.237 31.443 31.700 -0.034 0.000 0.977 357 P HA 0.055 nan 4.420 nan 0.000 0.272 357 P C -0.289 176.754 177.300 -0.429 0.000 1.223 357 P CA -0.056 62.707 63.100 -0.562 0.000 0.784 357 P CB 0.339 31.574 31.700 -0.775 0.000 0.923 358 S N 1.426 116.948 115.700 -0.297 0.000 2.617 358 S HA 0.303 4.522 4.470 -0.419 0.000 0.269 358 S C -1.813 172.647 174.600 -0.233 0.000 1.292 358 S CA -1.085 56.997 58.200 -0.198 0.000 1.010 358 S CB 0.379 63.502 63.200 -0.129 0.000 0.944 358 S HN 0.222 nan 8.310 nan 0.000 0.536 359 P HA 0.034 nan 4.420 nan 0.000 0.217 359 P C 1.730 178.971 177.300 -0.098 0.000 1.150 359 P CA 1.477 64.519 63.100 -0.098 0.000 0.832 359 P CB -0.435 31.338 31.700 0.122 0.000 0.787 360 G N 0.255 109.020 108.800 -0.058 0.000 2.446 360 G HA2 -0.271 3.437 3.960 -0.419 0.000 0.217 360 G HA3 -0.271 3.437 3.960 -0.419 0.000 0.217 360 G C 1.468 176.300 174.900 -0.113 0.000 1.168 360 G CA 0.721 45.791 45.100 -0.050 0.000 0.771 360 G HN 0.284 nan 8.290 nan 0.000 0.551 361 E N -0.111 119.985 120.200 -0.173 0.000 2.106 361 E HA -0.006 4.093 4.350 -0.419 0.000 0.192 361 E C 2.583 179.020 176.600 -0.273 0.000 0.984 361 E CA 0.420 56.699 56.400 -0.203 0.000 0.806 361 E CB -0.142 29.422 29.700 -0.227 0.000 0.750 361 E HN 0.392 nan 8.360 nan 0.000 0.458 362 L N -0.488 120.466 121.223 -0.449 0.000 2.093 362 L HA -0.165 3.923 4.340 -0.419 0.000 0.208 362 L C 1.666 178.229 176.870 -0.512 0.000 1.085 362 L CA 1.077 55.525 54.840 -0.653 0.000 0.755 362 L CB -0.059 41.299 42.059 -1.169 0.000 0.904 362 L HN 0.186 nan 8.230 nan 0.000 0.435 363 Y N -2.660 117.626 120.300 -0.023 0.000 2.526 363 Y HA 0.175 4.494 4.550 -0.385 0.000 0.265 363 Y C 1.959 177.853 175.900 -0.011 0.000 1.092 363 Y CA -0.473 57.629 58.100 0.004 0.000 1.277 363 Y CB 0.157 38.635 38.460 0.029 0.000 1.228 363 Y HN -0.107 nan 8.280 nan 0.000 0.507 364 I N -0.505 120.107 120.570 0.070 0.000 2.726 364 I HA -0.044 3.875 4.170 -0.419 0.000 0.243 364 I C 2.121 178.218 176.117 -0.033 0.000 1.082 364 I CA 1.480 62.775 61.300 -0.007 0.000 1.447 364 I CB -1.385 36.577 38.000 -0.065 0.000 1.250 364 I HN 0.135 nan 8.210 nan 0.000 0.453 365 S N 0.840 116.508 115.700 -0.054 0.000 2.524 365 S HA 0.153 4.372 4.470 -0.419 0.000 0.216 365 S C 1.090 175.654 174.600 -0.060 0.000 0.987 365 S CA -0.237 57.929 58.200 -0.057 0.000 0.909 365 S CB -0.420 62.741 63.200 -0.065 0.000 0.781 365 S HN 0.381 nan 8.310 nan 0.000 0.521 366 L N 1.921 123.103 121.223 -0.069 0.000 3.660 366 L HA -0.175 3.914 4.340 -0.419 0.000 0.440 366 L C -0.915 175.902 176.870 -0.087 0.000 1.262 366 L CA 0.700 55.498 54.840 -0.069 0.000 0.837 366 L CB -2.075 39.967 42.059 -0.030 0.000 1.689 366 L HN 0.564 nan 8.230 nan 0.000 0.890 367 D N -1.193 119.137 120.400 -0.117 0.000 2.908 367 D HA 0.491 4.880 4.640 -0.419 0.000 0.361 367 D C 0.570 176.768 176.300 -0.169 0.000 1.416 367 D CA 0.322 54.248 54.000 -0.123 0.000 0.796 367 D CB 0.438 41.179 40.800 -0.099 0.000 1.185 367 D HN 0.326 nan 8.370 nan 0.000 0.451 368 A N 0.919 123.612 122.820 -0.212 0.000 2.498 368 A HA 0.431 4.500 4.320 -0.419 0.000 0.239 368 A C 0.257 177.661 177.584 -0.299 0.000 1.068 368 A CA 0.111 51.973 52.037 -0.292 0.000 0.766 368 A CB 0.425 19.204 19.000 -0.369 0.000 1.003 368 A HN 0.254 nan 8.150 nan 0.000 0.497 369 K N 1.409 121.609 120.400 -0.334 0.000 2.498 369 K HA 0.497 4.566 4.320 -0.419 0.000 0.254 369 K C -1.317 175.048 176.600 -0.393 0.000 0.933 369 K CA -0.530 55.552 56.287 -0.342 0.000 0.806 369 K CB 1.991 34.338 32.500 -0.255 0.000 1.301 369 K HN 0.638 nan 8.250 nan 0.000 0.432 370 L N 2.658 123.598 121.223 -0.473 0.000 2.395 370 L HA 0.479 4.568 4.340 -0.419 0.000 0.269 370 L C 0.123 176.843 176.870 -0.251 0.000 1.133 370 L CA -0.455 54.139 54.840 -0.410 0.000 0.812 370 L CB 0.516 42.216 42.059 -0.598 0.000 1.125 370 L HN 0.412 nan 8.230 nan 0.000 0.452 371 R N 1.375 121.894 120.500 0.032 0.000 2.686 371 R HA 0.569 4.658 4.340 -0.419 0.000 0.283 371 R C -1.580 174.946 176.300 0.376 0.000 0.978 371 R CA -0.598 55.609 56.100 0.178 0.000 0.897 371 R CB 2.236 32.570 30.300 0.056 0.000 1.192 371 R HN 0.645 nan 8.270 nan 0.000 0.457 372 C N 3.902 123.446 119.300 0.406 0.000 2.396 372 C HA 0.681 4.889 4.460 -0.419 0.000 0.321 372 C C -1.257 173.827 174.990 0.158 0.000 1.233 372 C CA -0.654 58.502 59.018 0.230 0.000 1.440 372 C CB 0.565 28.343 27.740 0.062 0.000 2.110 372 C HN 0.748 nan 8.230 nan 0.000 0.473 373 L N 7.222 128.533 121.223 0.147 0.000 2.356 373 L HA 0.803 4.891 4.340 -0.419 0.000 0.277 373 L C -0.884 176.071 176.870 0.141 0.000 0.996 373 L CA -0.074 54.860 54.840 0.158 0.000 0.822 373 L CB 1.898 44.074 42.059 0.195 0.000 1.256 373 L HN 0.563 nan 8.230 nan 0.000 0.413 374 V N 5.717 125.686 119.914 0.092 0.000 2.417 374 V HA 0.686 4.555 4.120 -0.419 0.000 0.291 374 V C -0.074 176.069 176.094 0.082 0.000 1.024 374 V CA -0.575 61.749 62.300 0.040 0.000 0.861 374 V CB 1.503 33.324 31.823 -0.004 0.000 0.985 374 V HN 0.665 nan 8.190 nan 0.000 0.436 375 V N 1.740 121.701 119.914 0.079 0.000 3.019 375 V HA 0.733 4.602 4.120 -0.419 0.000 0.317 375 V C 0.321 176.445 176.094 0.051 0.000 1.094 375 V CA -0.808 61.556 62.300 0.106 0.000 1.000 375 V CB 1.707 33.629 31.823 0.164 0.000 1.060 375 V HN 0.814 nan 8.190 nan 0.000 0.443 376 N N -0.073 118.666 118.700 0.066 0.000 2.776 376 N HA -0.151 4.338 4.740 -0.419 0.000 0.250 376 N C -0.362 175.157 175.510 0.014 0.000 1.112 376 N CA 1.029 54.101 53.050 0.037 0.000 0.733 376 N CB -1.580 36.915 38.487 0.014 0.000 1.097 376 N HN 0.805 nan 8.380 nan 0.000 0.558 377 L N 1.565 122.808 121.223 0.033 0.000 2.418 377 L HA 0.105 4.194 4.340 -0.419 0.000 0.274 377 L C -0.563 176.383 176.870 0.127 0.000 1.135 377 L CA -1.128 53.700 54.840 -0.021 0.000 0.870 377 L CB 0.526 42.577 42.059 -0.013 0.000 1.154 377 L HN -0.068 nan 8.230 nan 0.000 0.462 378 P HA -0.066 nan 4.420 nan 0.000 0.223 378 P C 0.047 177.513 177.300 0.276 0.000 1.151 378 P CA 0.684 63.887 63.100 0.171 0.000 0.787 378 P CB 0.417 32.182 31.700 0.109 0.000 0.788 379 S N -3.378 112.418 115.700 0.159 0.000 2.636 379 S HA 0.442 4.661 4.470 -0.419 0.000 0.266 379 S C 0.135 174.699 174.600 -0.059 0.000 1.147 379 S CA -0.030 58.135 58.200 -0.058 0.000 0.815 379 S CB 0.010 63.234 63.200 0.040 0.000 1.119 379 S HN -0.035 nan 8.310 nan 0.000 0.470 380 D N -0.139 120.126 120.400 -0.225 0.000 2.325 380 D HA 0.468 4.856 4.640 -0.419 0.000 0.225 380 D C 0.627 176.901 176.300 -0.043 0.000 1.096 380 D CA 0.402 54.338 54.000 -0.108 0.000 0.844 380 D CB 0.116 40.798 40.800 -0.197 0.000 0.925 380 D HN 0.692 nan 8.370 nan 0.000 0.513 381 S N 0.478 116.149 115.700 -0.048 0.000 2.506 381 S HA 0.286 4.505 4.470 -0.419 0.000 0.291 381 S C 1.195 175.627 174.600 -0.281 0.000 1.230 381 S CA 0.865 58.979 58.200 -0.144 0.000 1.107 381 S CB -0.257 62.859 63.200 -0.139 0.000 0.942 381 S HN 0.657 nan 8.310 nan 0.000 0.502 382 S N 2.752 118.348 115.700 -0.173 0.000 3.490 382 S HA -0.201 4.018 4.470 -0.419 0.000 0.301 382 S C -0.135 174.396 174.600 -0.114 0.000 1.233 382 S CA 0.611 58.715 58.200 -0.161 0.000 0.914 382 S CB -1.776 61.297 63.200 -0.212 0.000 1.047 382 S HN 0.882 nan 8.310 nan 0.000 0.602 383 L N 2.960 124.164 121.223 -0.032 0.000 2.410 383 L HA 0.645 4.734 4.340 -0.419 0.000 0.273 383 L C 0.117 177.001 176.870 0.023 0.000 1.152 383 L CA 1.267 56.148 54.840 0.068 0.000 0.855 383 L CB 1.196 43.318 42.059 0.105 0.000 1.129 383 L HN 0.498 nan 8.230 nan 0.000 0.463 384 S N 4.024 119.739 115.700 0.026 0.000 2.572 384 S HA 0.752 4.970 4.470 -0.419 0.000 0.274 384 S C -1.251 173.348 174.600 -0.003 0.000 1.150 384 S CA -0.823 57.383 58.200 0.010 0.000 0.944 384 S CB 1.425 64.626 63.200 0.002 0.000 1.071 384 S HN 0.458 nan 8.310 nan 0.000 0.479 385 V N 3.251 123.163 119.914 -0.003 0.000 2.444 385 V HA 0.766 4.635 4.120 -0.419 0.000 0.294 385 V C 0.090 176.161 176.094 -0.037 0.000 1.022 385 V CA -0.245 62.025 62.300 -0.050 0.000 0.850 385 V CB 1.437 33.240 31.823 -0.033 0.000 0.992 385 V HN 1.143 nan 8.190 nan 0.000 0.426 386 T N 0.423 114.909 114.554 -0.114 0.000 2.893 386 T HA 0.743 4.841 4.350 -0.419 0.000 0.291 386 T C -1.202 173.418 174.700 -0.134 0.000 1.028 386 T CA -0.674 61.411 62.100 -0.025 0.000 0.995 386 T CB 1.764 70.640 68.868 0.013 0.000 1.051 386 T HN 0.432 nan 8.240 nan 0.000 0.470 387 W N 1.283 122.614 121.300 0.051 0.000 2.689 387 W HA 0.643 5.135 4.660 -0.280 0.000 0.340 387 W C 0.159 176.731 176.519 0.087 0.000 1.060 387 W CA -0.401 56.990 57.345 0.077 0.000 1.218 387 W CB 2.273 31.779 29.460 0.078 0.000 1.410 387 W HN 1.063 nan 8.180 nan 0.000 0.528 388 T N -0.464 114.309 114.554 0.365 0.000 2.896 388 T HA 0.864 4.963 4.350 -0.419 0.000 0.297 388 T C -0.560 174.319 174.700 0.298 0.000 1.108 388 T CA -1.258 60.995 62.100 0.254 0.000 1.004 388 T CB 2.486 71.437 68.868 0.138 0.000 1.159 388 T HN 0.643 nan 8.240 nan 0.000 0.499 389 R N 0.304 120.920 120.500 0.194 0.000 2.947 389 R HA 0.643 4.732 4.340 -0.419 0.000 0.253 389 R C -0.012 176.276 176.300 -0.021 0.000 1.208 389 R CA -0.945 55.214 56.100 0.097 0.000 1.012 389 R CB 1.045 31.461 30.300 0.194 0.000 1.267 389 R HN 0.623 nan 8.270 nan 0.000 0.473 390 E N 0.352 120.473 120.200 -0.131 0.000 2.162 390 E HA 0.103 4.202 4.350 -0.419 0.000 0.193 390 E C -0.242 176.320 176.600 -0.063 0.000 0.953 390 E CA 0.398 56.733 56.400 -0.108 0.000 0.849 390 E CB 0.413 30.011 29.700 -0.170 0.000 0.810 390 E HN 0.305 nan 8.360 nan 0.000 0.470 391 K N 1.578 121.944 120.400 -0.057 0.000 2.098 391 K HA 0.182 4.251 4.320 -0.419 0.000 0.257 391 K C 0.077 176.685 176.600 0.013 0.000 0.999 391 K CA -0.315 55.961 56.287 -0.019 0.000 0.924 391 K CB 1.323 33.817 32.500 -0.010 0.000 1.028 391 K HN -0.023 nan 8.250 nan 0.000 0.466 392 S N 0.358 116.066 115.700 0.015 0.000 2.558 392 S HA 0.411 4.630 4.470 -0.419 0.000 0.288 392 S C 0.297 174.920 174.600 0.038 0.000 1.318 392 S CA 0.125 58.339 58.200 0.024 0.000 1.056 392 S CB 0.322 63.533 63.200 0.018 0.000 0.853 392 S HN 0.863 nan 8.310 nan 0.000 0.505 393 G N 2.189 111.016 108.800 0.045 0.000 2.307 393 G HA2 0.136 3.844 3.960 -0.419 0.000 0.348 393 G HA3 0.136 3.844 3.960 -0.419 0.000 0.348 393 G C -1.707 173.230 174.900 0.062 0.000 1.603 393 G CA -1.196 43.935 45.100 0.052 0.000 0.961 393 G HN 0.743 nan 8.290 nan 0.000 0.686 394 N N 1.081 119.811 118.700 0.050 0.000 2.408 394 N HA 0.371 4.860 4.740 -0.419 0.000 0.257 394 N C 0.538 176.076 175.510 0.047 0.000 1.064 394 N CA -0.259 52.821 53.050 0.050 0.000 0.952 394 N CB 1.576 40.084 38.487 0.035 0.000 1.093 394 N HN 0.493 nan 8.380 nan 0.000 0.490 395 L N 1.588 122.850 121.223 0.064 0.000 2.439 395 L HA 0.249 4.338 4.340 -0.419 0.000 0.269 395 L C 1.062 177.931 176.870 -0.001 0.000 1.179 395 L CA -0.214 54.644 54.840 0.030 0.000 0.828 395 L CB 0.491 42.588 42.059 0.064 0.000 1.106 395 L HN 0.344 nan 8.230 nan 0.000 0.467 396 R N 3.524 123.990 120.500 -0.056 0.000 2.587 396 R HA 0.359 4.448 4.340 -0.419 0.000 0.283 396 R C -2.573 173.670 176.300 -0.095 0.000 1.472 396 R CA -1.722 54.347 56.100 -0.052 0.000 1.578 396 R CB 0.355 30.627 30.300 -0.047 0.000 1.130 396 R HN 0.196 nan 8.270 nan 0.000 0.602 397 P HA 0.046 nan 4.420 nan 0.000 0.266 397 P C -0.636 176.627 177.300 -0.062 0.000 1.195 397 P CA 0.044 63.073 63.100 -0.118 0.000 0.768 397 P CB 0.608 32.326 31.700 0.031 0.000 0.838 398 D N 2.932 123.285 120.400 -0.079 0.000 2.362 398 D HA 0.118 4.507 4.640 -0.419 0.000 0.238 398 D C -1.955 174.347 176.300 0.003 0.000 1.212 398 D CA -0.797 53.179 54.000 -0.041 0.000 0.902 398 D CB -0.830 39.940 40.800 -0.051 0.000 1.180 398 D HN 0.239 nan 8.370 nan 0.000 0.445 399 P HA 0.054 nan 4.420 nan 0.000 0.268 399 P C -0.057 177.263 177.300 0.033 0.000 1.205 399 P CA -0.185 62.927 63.100 0.020 0.000 0.771 399 P CB 0.435 32.139 31.700 0.007 0.000 0.858 400 M N 2.804 122.431 119.600 0.046 0.000 2.252 400 M HA 0.154 4.383 4.480 -0.419 0.000 0.333 400 M C -1.022 175.297 176.300 0.032 0.000 1.111 400 M CA 0.456 55.788 55.300 0.053 0.000 1.140 400 M CB 0.278 32.909 32.600 0.052 0.000 1.538 400 M HN -0.003 nan 8.290 nan 0.000 0.448 401 V N 6.303 126.238 119.914 0.035 0.000 2.540 401 V HA 0.497 4.365 4.120 -0.419 0.000 0.302 401 V C -0.447 175.660 176.094 0.021 0.000 1.035 401 V CA -0.750 61.562 62.300 0.020 0.000 0.873 401 V CB 1.822 33.656 31.823 0.017 0.000 0.992 401 V HN 0.797 nan 8.190 nan 0.000 0.428 402 L N 4.249 125.476 121.223 0.008 0.000 2.334 402 L HA 0.715 4.804 4.340 -0.419 0.000 0.273 402 L C -0.420 176.442 176.870 -0.013 0.000 1.013 402 L CA -0.439 54.407 54.840 0.010 0.000 0.816 402 L CB 1.910 43.970 42.059 0.002 0.000 1.278 402 L HN 0.681 nan 8.230 nan 0.000 0.431 403 Q N 2.110 121.886 119.800 -0.040 0.000 2.323 403 Q HA 0.325 4.413 4.340 -0.419 0.000 0.271 403 Q C -1.330 174.486 176.000 -0.307 0.000 1.048 403 Q CA -0.636 55.055 55.803 -0.186 0.000 0.792 403 Q CB 2.488 31.063 28.738 -0.272 0.000 1.280 403 Q HN 0.594 nan 8.270 nan 0.000 0.441 404 E N 2.847 122.860 120.200 -0.312 0.000 2.249 404 E HA 0.223 4.321 4.350 -0.419 0.000 0.280 404 E C -0.892 175.322 176.600 -0.643 0.000 1.016 404 E CA -0.447 55.678 56.400 -0.458 0.000 0.830 404 E CB 0.702 30.239 29.700 -0.271 0.000 1.081 404 E HN 0.588 nan 8.360 nan 0.000 0.395 405 H N 3.121 121.965 119.070 -0.377 0.000 2.693 405 H HA 0.167 4.470 4.556 -0.421 0.000 0.348 405 H C 0.406 175.517 175.328 -0.361 0.000 1.222 405 H CA -0.658 55.180 56.048 -0.351 0.000 1.270 405 H CB 0.725 30.381 29.762 -0.176 0.000 1.798 405 H HN 0.594 nan 8.280 nan 0.000 0.592 406 F N 0.755 120.746 119.950 0.068 0.000 2.293 406 F HA -0.116 4.160 4.527 -0.418 0.000 0.297 406 F C 2.061 177.853 175.800 -0.013 0.000 1.089 406 F CA 0.470 58.472 58.000 0.004 0.000 1.377 406 F CB -0.183 38.820 39.000 0.005 0.000 1.051 406 F HN 0.501 nan 8.300 nan 0.000 0.511 407 N N 0.200 118.994 118.700 0.156 0.000 2.567 407 N HA 0.054 4.543 4.740 -0.419 0.000 0.195 407 N C 1.716 177.237 175.510 0.019 0.000 1.242 407 N CA 1.038 54.130 53.050 0.069 0.000 0.884 407 N CB -0.203 38.305 38.487 0.034 0.000 1.007 407 N HN 0.425 nan 8.380 nan 0.000 0.450 408 G N 0.102 108.890 108.800 -0.021 0.000 2.299 408 G HA2 -0.338 3.370 3.960 -0.419 0.000 0.237 408 G HA3 -0.338 3.370 3.960 -0.419 0.000 0.237 408 G C 0.379 175.167 174.900 -0.185 0.000 1.027 408 G CA 0.660 45.709 45.100 -0.086 0.000 0.619 408 G HN 0.689 nan 8.290 nan 0.000 0.513 409 T N -1.152 113.333 114.554 -0.115 0.000 2.847 409 T HA 0.654 4.753 4.350 -0.419 0.000 0.279 409 T C -0.161 174.409 174.700 -0.217 0.000 0.984 409 T CA -0.354 61.696 62.100 -0.083 0.000 0.988 409 T CB 1.735 70.627 68.868 0.039 0.000 1.040 409 T HN 0.366 nan 8.240 nan 0.000 0.528 410 Y N 0.090 120.419 120.300 0.049 0.000 2.468 410 Y HA 0.555 4.852 4.550 -0.420 0.000 0.342 410 Y C 0.754 176.686 175.900 0.055 0.000 1.021 410 Y CA -0.873 57.227 58.100 0.000 0.000 1.079 410 Y CB 2.151 40.592 38.460 -0.031 0.000 1.226 410 Y HN 0.969 nan 8.280 nan 0.000 0.460 411 S N 1.127 116.939 115.700 0.186 0.000 2.607 411 S HA 0.969 5.188 4.470 -0.419 0.000 0.303 411 S C -0.917 173.749 174.600 0.109 0.000 1.086 411 S CA -0.784 57.524 58.200 0.179 0.000 0.995 411 S CB 1.981 65.359 63.200 0.297 0.000 1.084 411 S HN 0.911 nan 8.310 nan 0.000 0.507 412 A N 1.326 124.201 122.820 0.092 0.000 2.414 412 A HA 0.859 4.928 4.320 -0.419 0.000 0.306 412 A C -0.317 177.313 177.584 0.077 0.000 1.054 412 A CA -0.739 51.338 52.037 0.067 0.000 0.724 412 A CB 1.523 20.551 19.000 0.047 0.000 1.267 412 A HN 1.600 nan 8.150 nan 0.000 0.418 413 S N 0.395 116.140 115.700 0.076 0.000 2.526 413 S HA 0.832 5.051 4.470 -0.419 0.000 0.293 413 S C -0.529 174.139 174.600 0.112 0.000 1.092 413 S CA -0.522 57.735 58.200 0.095 0.000 0.980 413 S CB 1.709 64.958 63.200 0.081 0.000 1.048 413 S HN 1.534 nan 8.310 nan 0.000 0.483 414 S N 0.951 116.758 115.700 0.179 0.000 2.594 414 S HA 0.762 4.981 4.470 -0.419 0.000 0.296 414 S C -0.732 174.027 174.600 0.265 0.000 1.124 414 S CA -0.466 57.886 58.200 0.253 0.000 1.011 414 S CB 0.919 64.359 63.200 0.400 0.000 1.016 414 S HN 1.425 nan 8.310 nan 0.000 0.485 415 A N 3.382 126.251 122.820 0.082 0.000 2.350 415 A HA 0.856 4.925 4.320 -0.419 0.000 0.324 415 A C -0.823 176.600 177.584 -0.267 0.000 1.118 415 A CA -0.763 51.224 52.037 -0.083 0.000 0.783 415 A CB 1.713 20.664 19.000 -0.082 0.000 1.236 415 A HN 1.261 nan 8.150 nan 0.000 0.457 416 V N 3.662 123.269 119.914 -0.512 0.000 2.577 416 V HA 0.608 4.476 4.120 -0.419 0.000 0.303 416 V C -2.798 173.020 176.094 -0.459 0.000 1.042 416 V CA -2.312 59.645 62.300 -0.572 0.000 0.872 416 V CB 2.241 33.478 31.823 -0.978 0.000 0.998 416 V HN 0.753 nan 8.190 nan 0.000 0.423 417 P HA 0.206 nan 4.420 nan 0.000 0.268 417 P C -1.204 175.919 177.300 -0.294 0.000 1.205 417 P CA 0.360 63.303 63.100 -0.262 0.000 0.771 417 P CB 1.006 32.599 31.700 -0.177 0.000 0.858 418 V N 2.716 122.457 119.914 -0.288 0.000 2.686 418 V HA 0.435 4.304 4.120 -0.419 0.000 0.306 418 V C -0.347 175.658 176.094 -0.149 0.000 1.065 418 V CA -0.571 61.567 62.300 -0.270 0.000 0.894 418 V CB 2.121 33.681 31.823 -0.439 0.000 1.004 418 V HN 0.678 nan 8.190 nan 0.000 0.424 419 S N 3.720 119.390 115.700 -0.051 0.000 2.576 419 S HA 0.170 4.389 4.470 -0.419 0.000 0.276 419 S C 1.079 175.712 174.600 0.055 0.000 1.339 419 S CA 0.475 58.675 58.200 -0.001 0.000 1.039 419 S CB 1.296 64.516 63.200 0.034 0.000 0.902 419 S HN 0.875 nan 8.310 nan 0.000 0.516 420 T N 1.731 116.312 114.554 0.046 0.000 2.759 420 T HA -0.185 3.914 4.350 -0.419 0.000 0.269 420 T C 1.830 176.649 174.700 0.198 0.000 1.042 420 T CA 1.841 64.006 62.100 0.108 0.000 1.140 420 T CB -0.460 68.459 68.868 0.084 0.000 0.864 420 T HN 0.808 nan 8.240 nan 0.000 0.455 421 Q N 0.607 120.495 119.800 0.146 0.000 2.050 421 Q HA -0.193 3.895 4.340 -0.419 0.000 0.202 421 Q C 1.707 177.803 176.000 0.161 0.000 0.980 421 Q CA 1.703 57.588 55.803 0.138 0.000 0.840 421 Q CB -0.113 28.683 28.738 0.096 0.000 0.898 421 Q HN 0.375 nan 8.270 nan 0.000 0.424 422 D N -0.287 120.225 120.400 0.188 0.000 2.178 422 D HA -0.181 4.208 4.640 -0.419 0.000 0.201 422 D C 1.337 177.863 176.300 0.377 0.000 0.980 422 D CA 0.821 54.976 54.000 0.259 0.000 0.842 422 D CB -0.486 40.493 40.800 0.299 0.000 0.948 422 D HN 0.494 nan 8.370 nan 0.000 0.472 423 W N 1.157 122.558 121.300 0.167 0.000 2.379 423 W HA -0.103 4.367 4.660 -0.316 0.000 0.307 423 W C 1.629 178.246 176.519 0.164 0.000 1.200 423 W CA 0.573 58.029 57.345 0.184 0.000 1.297 423 W CB -0.266 29.221 29.460 0.044 0.000 1.140 423 W HN -0.045 nan 8.180 nan 0.000 0.507 424 L N 1.696 123.001 121.223 0.137 0.000 2.265 424 L HA -0.229 3.859 4.340 -0.419 0.000 0.215 424 L C 2.787 179.634 176.870 -0.038 0.000 1.117 424 L CA 1.590 56.444 54.840 0.023 0.000 0.782 424 L CB -0.846 41.300 42.059 0.145 0.000 0.914 424 L HN 0.008 nan 8.230 nan 0.000 0.441 425 S N -0.488 115.213 115.700 0.001 0.000 2.474 425 S HA -0.025 4.193 4.470 -0.419 0.000 0.235 425 S C 1.673 176.229 174.600 -0.074 0.000 0.997 425 S CA 0.703 58.894 58.200 -0.015 0.000 0.949 425 S CB -0.068 63.143 63.200 0.018 0.000 0.766 425 S HN 0.567 nan 8.310 nan 0.000 0.517 426 G N 0.832 109.549 108.800 -0.139 0.000 2.176 426 G HA2 -0.301 3.408 3.960 -0.419 0.000 0.253 426 G HA3 -0.301 3.408 3.960 -0.419 0.000 0.253 426 G C -0.166 174.622 174.900 -0.187 0.000 0.979 426 G CA 0.225 45.223 45.100 -0.171 0.000 0.641 426 G HN 0.821 nan 8.290 nan 0.000 0.530 427 E N 0.863 120.953 120.200 -0.183 0.000 2.452 427 E HA 0.274 4.373 4.350 -0.419 0.000 0.261 427 E C 0.650 176.957 176.600 -0.487 0.000 0.987 427 E CA -0.234 55.963 56.400 -0.339 0.000 0.926 427 E CB 0.296 29.767 29.700 -0.383 0.000 0.934 427 E HN 0.455 nan 8.360 nan 0.000 0.452 428 R N 3.786 123.995 120.500 -0.484 0.000 2.297 428 R HA 0.324 4.413 4.340 -0.419 0.000 0.308 428 R C -0.845 175.231 176.300 -0.373 0.000 1.029 428 R CA -0.395 55.532 56.100 -0.288 0.000 0.929 428 R CB 0.710 30.842 30.300 -0.280 0.000 1.046 428 R HN 0.350 nan 8.270 nan 0.000 0.461 429 F N 0.070 120.191 119.950 0.284 0.000 2.508 429 F HA 0.379 4.745 4.527 -0.268 0.000 0.325 429 F C 0.360 176.367 175.800 0.345 0.000 1.090 429 F CA -0.648 57.547 58.000 0.325 0.000 0.945 429 F CB 2.406 41.640 39.000 0.390 0.000 1.156 429 F HN 0.266 nan 8.300 nan 0.000 0.463 430 T N 1.708 116.543 114.554 0.468 0.000 2.848 430 T HA 0.471 4.570 4.350 -0.419 0.000 0.285 430 T C -0.963 173.735 174.700 -0.003 0.000 0.995 430 T CA -0.707 61.523 62.100 0.218 0.000 0.970 430 T CB 0.887 69.823 68.868 0.114 0.000 0.976 430 T HN 0.796 nan 8.240 nan 0.000 0.441 431 C N 1.889 120.962 119.300 -0.378 0.000 2.355 431 C HA 0.917 5.126 4.460 -0.419 0.000 0.332 431 C C 0.099 174.824 174.990 -0.442 0.000 1.255 431 C CA -0.627 57.855 59.018 -0.892 0.000 1.792 431 C CB 0.157 26.963 27.740 -1.556 0.000 2.300 431 C HN 0.802 nan 8.230 nan 0.000 0.515 432 T N 2.713 117.043 114.554 -0.375 0.000 2.848 432 T HA 0.576 4.674 4.350 -0.419 0.000 0.285 432 T C -0.664 173.934 174.700 -0.171 0.000 0.995 432 T CA -0.368 61.612 62.100 -0.200 0.000 0.970 432 T CB 1.593 70.391 68.868 -0.116 0.000 0.976 432 T HN 1.031 nan 8.240 nan 0.000 0.441 433 V N 3.813 123.655 119.914 -0.121 0.000 2.495 433 V HA 0.590 4.459 4.120 -0.419 0.000 0.298 433 V C -1.041 175.034 176.094 -0.031 0.000 1.031 433 V CA -0.391 61.863 62.300 -0.077 0.000 0.871 433 V CB 1.710 33.487 31.823 -0.077 0.000 0.988 433 V HN 0.897 nan 8.190 nan 0.000 0.432 434 Q N 4.982 124.781 119.800 -0.001 0.000 2.345 434 Q HA 0.602 4.691 4.340 -0.419 0.000 0.268 434 Q C -1.446 174.610 176.000 0.092 0.000 1.054 434 Q CA -0.699 55.120 55.803 0.026 0.000 0.835 434 Q CB 2.205 30.944 28.738 0.001 0.000 1.339 434 Q HN 0.908 nan 8.270 nan 0.000 0.447 435 H N 0.561 119.613 119.070 -0.029 0.000 3.060 435 H HA -0.000 4.304 4.556 -0.420 0.000 0.330 435 H C -0.208 175.108 175.328 -0.021 0.000 1.305 435 H CA -0.044 55.988 56.048 -0.026 0.000 1.209 435 H CB 1.528 31.276 29.762 -0.024 0.000 1.913 435 H HN 0.900 nan 8.280 nan 0.000 0.534 436 E N 1.380 121.282 120.200 -0.497 0.000 2.267 436 E HA -0.160 3.939 4.350 -0.419 0.000 0.197 436 E C 0.210 176.813 176.600 0.005 0.000 0.998 436 E CA 1.462 57.728 56.400 -0.223 0.000 0.830 436 E CB 0.235 29.762 29.700 -0.287 0.000 0.751 436 E HN 0.410 nan 8.360 nan 0.000 0.491 437 E N 0.185 120.546 120.200 0.267 0.000 2.474 437 E HA 0.096 4.194 4.350 -0.419 0.000 0.194 437 E C -0.268 176.405 176.600 0.123 0.000 1.041 437 E CA 0.068 56.593 56.400 0.208 0.000 0.874 437 E CB 0.290 30.132 29.700 0.237 0.000 0.914 437 E HN 0.215 nan 8.360 nan 0.000 0.498 438 L N 2.183 123.480 121.223 0.122 0.000 2.257 438 L HA 0.236 4.325 4.340 -0.419 0.000 0.290 438 L C -1.485 175.403 176.870 0.030 0.000 1.044 438 L CA -1.800 53.074 54.840 0.057 0.000 0.810 438 L CB 1.180 43.270 42.059 0.051 0.000 1.193 438 L HN -0.209 nan 8.230 nan 0.000 0.425 439 P HA -0.036 nan 4.420 nan 0.000 0.217 439 P C -0.156 177.145 177.300 0.002 0.000 1.150 439 P CA 1.176 64.281 63.100 0.008 0.000 0.832 439 P CB 0.370 32.073 31.700 0.005 0.000 0.787 440 L N -2.263 118.960 121.223 0.001 0.000 2.350 440 L HA 0.471 4.560 4.340 -0.419 0.000 0.260 440 L C -2.570 174.296 176.870 -0.007 0.000 1.015 440 L CA -2.762 52.075 54.840 -0.004 0.000 0.821 440 L CB 2.055 44.110 42.059 -0.007 0.000 1.370 440 L HN -0.371 nan 8.230 nan 0.000 0.416 441 P HA 0.146 nan 4.420 nan 0.000 0.269 441 P C -1.042 176.239 177.300 -0.031 0.000 1.209 441 P CA -0.084 63.003 63.100 -0.020 0.000 0.776 441 P CB 0.630 32.316 31.700 -0.024 0.000 0.876 442 L N 2.084 123.280 121.223 -0.044 0.000 2.295 442 L HA 0.486 4.575 4.340 -0.419 0.000 0.285 442 L C -0.387 176.435 176.870 -0.080 0.000 1.035 442 L CA 0.000 54.804 54.840 -0.060 0.000 0.806 442 L CB 1.009 43.025 42.059 -0.072 0.000 1.214 442 L HN 0.372 nan 8.230 nan 0.000 0.426 443 S N 3.830 119.487 115.700 -0.072 0.000 2.549 443 S HA 0.623 4.842 4.470 -0.419 0.000 0.280 443 S C -1.275 173.289 174.600 -0.061 0.000 1.109 443 S CA -0.850 57.303 58.200 -0.078 0.000 0.905 443 S CB 2.203 65.373 63.200 -0.051 0.000 1.081 443 S HN 0.478 nan 8.310 nan 0.000 0.477 444 K N 1.111 121.473 120.400 -0.064 0.000 2.498 444 K HA 0.623 4.691 4.320 -0.419 0.000 0.254 444 K C -1.190 175.441 176.600 0.052 0.000 0.933 444 K CA -0.630 55.652 56.287 -0.007 0.000 0.806 444 K CB 2.240 34.729 32.500 -0.018 0.000 1.301 444 K HN 0.553 nan 8.250 nan 0.000 0.432 445 S N 0.800 116.578 115.700 0.131 0.000 2.578 445 S HA 0.554 4.773 4.470 -0.419 0.000 0.301 445 S C -1.236 173.539 174.600 0.292 0.000 1.091 445 S CA -0.776 57.572 58.200 0.247 0.000 1.032 445 S CB 2.055 65.426 63.200 0.285 0.000 1.064 445 S HN 0.357 nan 8.310 nan 0.000 0.508 446 V N 3.774 123.944 119.914 0.427 0.000 2.841 446 V HA 0.895 4.764 4.120 -0.419 0.000 0.310 446 V C -2.100 174.351 176.094 0.594 0.000 1.090 446 V CA -0.554 61.975 62.300 0.383 0.000 0.930 446 V CB 1.476 33.550 31.823 0.419 0.000 1.014 446 V HN 0.964 nan 8.190 nan 0.000 0.425 447 Y N 2.996 123.488 120.300 0.320 0.000 2.677 447 Y HA 0.619 4.914 4.550 -0.426 0.000 0.334 447 Y C -0.710 174.944 175.900 -0.409 0.000 1.196 447 Y CA -1.294 56.771 58.100 -0.059 0.000 1.059 447 Y CB 1.006 39.420 38.460 -0.076 0.000 1.315 447 Y HN 0.800 nan 8.280 nan 0.000 0.455 448 R N 2.079 122.068 120.500 -0.851 0.000 2.490 448 R HA 0.243 4.331 4.340 -0.419 0.000 0.280 448 R C -0.610 175.595 176.300 -0.159 0.000 1.077 448 R CA -0.500 55.195 56.100 -0.675 0.000 1.065 448 R CB 0.588 30.277 30.300 -1.018 0.000 1.003 448 R HN 0.825 nan 8.270 nan 0.000 0.470 449 N N 2.068 120.731 118.700 -0.062 0.000 2.431 449 N HA -0.045 4.444 4.740 -0.419 0.000 0.265 449 N C -0.222 175.296 175.510 0.013 0.000 1.184 449 N CA 0.174 53.237 53.050 0.022 0.000 0.943 449 N CB 1.165 39.676 38.487 0.039 0.000 1.080 449 N HN 0.692 nan 8.380 nan 0.000 0.477 450 T N 0.299 114.868 114.554 0.024 0.000 3.251 450 T HA 0.350 4.449 4.350 -0.419 0.000 0.259 450 T C 0.951 175.670 174.700 0.032 0.000 0.998 450 T CA -0.538 61.568 62.100 0.009 0.000 0.905 450 T CB -0.294 68.565 68.868 -0.015 0.000 1.067 450 T HN 0.318 nan 8.240 nan 0.000 0.569 451 G N 2.063 110.896 108.800 0.055 0.000 2.516 451 G HA2 0.541 4.250 3.960 -0.419 0.000 0.276 451 G HA3 0.541 4.250 3.960 -0.419 0.000 0.276 451 G C -2.419 172.525 174.900 0.073 0.000 1.390 451 G CA -1.456 43.683 45.100 0.066 0.000 1.050 451 G HN 0.283 nan 8.290 nan 0.000 0.519 452 P HA 0.234 nan 4.420 nan 0.000 0.269 452 P C 0.051 177.420 177.300 0.115 0.000 1.209 452 P CA 0.079 63.228 63.100 0.082 0.000 0.776 452 P CB 0.824 32.569 31.700 0.074 0.000 0.876 453 T N -1.194 113.429 114.554 0.115 0.000 2.912 453 T HA 0.746 4.845 4.350 -0.419 0.000 0.288 453 T C -0.667 174.128 174.700 0.158 0.000 1.030 453 T CA -0.619 61.581 62.100 0.166 0.000 1.020 453 T CB 1.188 70.147 68.868 0.152 0.000 1.056 453 T HN 0.247 nan 8.240 nan 0.000 0.480 454 T N 3.343 118.022 114.554 0.208 0.000 3.071 454 T HA 0.556 4.655 4.350 -0.419 0.000 0.311 454 T C -3.025 171.758 174.700 0.137 0.000 1.042 454 T CA -1.018 61.170 62.100 0.147 0.000 1.028 454 T CB 1.854 70.797 68.868 0.125 0.000 1.068 454 T HN 0.488 nan 8.240 nan 0.000 0.451 455 P HA 0.324 nan 4.420 nan 0.000 0.275 455 P C -2.557 174.722 177.300 -0.036 0.000 1.228 455 P CA -1.675 61.420 63.100 -0.010 0.000 0.786 455 P CB -0.303 31.393 31.700 -0.007 0.000 0.927 456 P HA 0.194 nan 4.420 nan 0.000 0.274 456 P C -0.807 176.458 177.300 -0.057 0.000 1.231 456 P CA 0.054 63.148 63.100 -0.009 0.000 0.790 456 P CB 0.771 32.344 31.700 -0.212 0.000 0.951 457 L N 2.585 123.784 121.223 -0.040 0.000 2.307 457 L HA 0.503 4.592 4.340 -0.419 0.000 0.284 457 L C 0.398 177.040 176.870 -0.380 0.000 1.023 457 L CA -0.756 53.938 54.840 -0.244 0.000 0.810 457 L CB 1.082 43.013 42.059 -0.214 0.000 1.231 457 L HN 0.221 nan 8.230 nan 0.000 0.423 458 I N 3.060 123.316 120.570 -0.524 0.000 2.362 458 I HA 0.299 4.217 4.170 -0.419 0.000 0.289 458 I C -1.231 174.541 176.117 -0.575 0.000 0.994 458 I CA -0.552 60.503 61.300 -0.407 0.000 1.158 458 I CB 1.237 39.076 38.000 -0.268 0.000 1.315 458 I HN 0.406 nan 8.210 nan 0.000 0.451 459 Y N 7.096 127.323 120.300 -0.122 0.000 2.376 459 Y HA 0.405 4.704 4.550 -0.418 0.000 0.326 459 Y C -2.458 173.161 175.900 -0.469 0.000 0.970 459 Y CA -3.039 54.893 58.100 -0.280 0.000 1.248 459 Y CB 1.252 39.539 38.460 -0.287 0.000 1.117 459 Y HN 0.346 nan 8.280 nan 0.000 0.476 460 P HA 0.327 nan 4.420 nan 0.000 0.288 460 P C -1.061 176.037 177.300 -0.336 0.000 1.267 460 P CA -0.433 62.546 63.100 -0.201 0.000 0.815 460 P CB 1.001 32.665 31.700 -0.059 0.000 0.989 461 F N 0.894 120.937 119.950 0.154 0.000 2.477 461 F HA 0.574 4.850 4.527 -0.419 0.000 0.335 461 F C 0.855 176.679 175.800 0.040 0.000 1.130 461 F CA -0.794 57.276 58.000 0.116 0.000 0.948 461 F CB 1.253 40.337 39.000 0.140 0.000 1.154 461 F HN 0.297 nan 8.300 nan 0.000 0.439 462 A N 4.222 127.157 122.820 0.192 0.000 2.366 462 A HA 0.578 4.647 4.320 -0.419 0.000 0.250 462 A C -2.385 175.129 177.584 -0.118 0.000 1.099 462 A CA -1.261 50.754 52.037 -0.037 0.000 0.794 462 A CB -0.432 18.667 19.000 0.165 0.000 1.056 462 A HN 0.490 nan 8.150 nan 0.000 0.499 463 P HA 0.023 nan 4.420 nan 0.000 0.266 463 P C -0.123 177.145 177.300 -0.053 0.000 1.195 463 P CA 0.167 63.117 63.100 -0.250 0.000 0.768 463 P CB 0.194 31.637 31.700 -0.428 0.000 0.838 464 H N 4.963 123.987 119.070 -0.077 0.000 2.972 464 H HA -0.021 4.283 4.556 -0.419 0.000 0.343 464 H C -1.347 173.968 175.328 -0.021 0.000 1.054 464 H CA -0.817 55.208 56.048 -0.038 0.000 1.412 464 H CB 0.438 30.170 29.762 -0.050 0.000 1.385 464 H HN 0.272 nan 8.280 nan 0.000 0.600 465 P HA -0.145 nan 4.420 nan 0.000 0.217 465 P C 0.879 178.252 177.300 0.121 0.000 1.148 465 P CA 1.493 64.582 63.100 -0.018 0.000 0.828 465 P CB 0.187 31.824 31.700 -0.106 0.000 0.783 466 E N -0.484 119.918 120.200 0.337 0.000 2.338 466 E HA -0.153 3.946 4.350 -0.419 0.000 0.197 466 E C 1.718 178.381 176.600 0.104 0.000 1.007 466 E CA 0.581 57.106 56.400 0.208 0.000 0.849 466 E CB -0.291 29.515 29.700 0.177 0.000 0.774 466 E HN 0.464 nan 8.360 nan 0.000 0.506 467 E N 0.313 120.573 120.200 0.100 0.000 2.358 467 E HA -0.055 4.043 4.350 -0.419 0.000 0.195 467 E C 1.757 178.373 176.600 0.027 0.000 1.010 467 E CA 0.168 56.586 56.400 0.029 0.000 0.856 467 E CB 0.139 29.835 29.700 -0.008 0.000 0.795 467 E HN 0.286 nan 8.360 nan 0.000 0.504 468 L N 0.847 122.102 121.223 0.053 0.000 2.362 468 L HA -0.113 3.975 4.340 -0.419 0.000 0.219 468 L C 2.324 179.232 176.870 0.064 0.000 1.134 468 L CA 0.900 55.783 54.840 0.072 0.000 0.807 468 L CB -0.274 41.847 42.059 0.104 0.000 0.927 468 L HN 0.125 nan 8.230 nan 0.000 0.447 469 S N -1.189 114.540 115.700 0.048 0.000 2.558 469 S HA 0.182 4.401 4.470 -0.419 0.000 0.217 469 S C 0.775 175.392 174.600 0.028 0.000 0.975 469 S CA -0.297 57.926 58.200 0.039 0.000 0.912 469 S CB -0.190 63.030 63.200 0.033 0.000 0.776 469 S HN 0.209 nan 8.310 nan 0.000 0.526 470 L N 1.749 122.986 121.223 0.023 0.000 2.469 470 L HA 0.373 4.461 4.340 -0.419 0.000 0.253 470 L C 1.802 178.682 176.870 0.018 0.000 1.143 470 L CA -0.204 54.643 54.840 0.012 0.000 0.804 470 L CB 0.680 42.738 42.059 -0.002 0.000 1.214 470 L HN 0.308 nan 8.230 nan 0.000 0.476 471 S N -0.731 114.976 115.700 0.012 0.000 2.496 471 S HA 0.125 4.344 4.470 -0.419 0.000 0.224 471 S C 0.682 175.291 174.600 0.014 0.000 0.996 471 S CA -0.061 58.150 58.200 0.017 0.000 0.927 471 S CB 0.079 63.286 63.200 0.013 0.000 0.774 471 S HN 0.597 nan 8.310 nan 0.000 0.524 472 R N 0.432 120.930 120.500 -0.003 0.000 2.795 472 R HA 0.700 4.788 4.340 -0.419 0.000 0.275 472 R C -1.228 175.042 176.300 -0.050 0.000 0.981 472 R CA -0.819 55.268 56.100 -0.022 0.000 0.917 472 R CB 2.355 32.634 30.300 -0.036 0.000 1.202 472 R HN 0.211 nan 8.270 nan 0.000 0.469 473 V N -1.912 117.945 119.914 -0.095 0.000 2.960 473 V HA 0.674 4.542 4.120 -0.419 0.000 0.315 473 V C -0.348 175.608 176.094 -0.230 0.000 1.087 473 V CA -0.716 61.485 62.300 -0.165 0.000 0.982 473 V CB 2.161 33.834 31.823 -0.250 0.000 1.039 473 V HN 0.686 nan 8.190 nan 0.000 0.437 474 T N 4.384 118.801 114.554 -0.228 0.000 2.749 474 T HA 0.644 4.743 4.350 -0.419 0.000 0.287 474 T C -0.263 174.260 174.700 -0.295 0.000 0.970 474 T CA -0.218 61.747 62.100 -0.225 0.000 0.980 474 T CB 0.710 69.514 68.868 -0.107 0.000 0.924 474 T HN 0.611 nan 8.240 nan 0.000 0.456 475 L N 3.392 124.382 121.223 -0.388 0.000 2.325 475 L HA 0.728 4.817 4.340 -0.419 0.000 0.279 475 L C 0.537 177.333 176.870 -0.122 0.000 1.054 475 L CA -0.613 54.033 54.840 -0.323 0.000 0.804 475 L CB 1.365 43.137 42.059 -0.479 0.000 1.200 475 L HN 0.763 nan 8.230 nan 0.000 0.436 476 S N 0.848 116.661 115.700 0.189 0.000 2.638 476 S HA 0.733 4.952 4.470 -0.419 0.000 0.274 476 S C -1.209 173.630 174.600 0.398 0.000 1.157 476 S CA -0.780 57.586 58.200 0.278 0.000 0.826 476 S CB 2.120 65.420 63.200 0.166 0.000 1.139 476 S HN 0.581 nan 8.310 nan 0.000 0.474 477 c N 1.357 120.093 118.600 0.226 0.000 2.642 477 c HA 0.674 4.993 4.570 -0.419 0.000 0.344 477 c C -0.915 173.329 174.090 0.255 0.000 1.110 477 c CA -0.611 55.810 56.329 0.153 0.000 1.298 477 c CB 0.880 43.316 42.510 -0.123 0.000 1.827 477 c HN 0.939 nan 8.230 nan 0.000 0.467 478 L N 4.873 126.349 121.223 0.423 0.000 2.275 478 L HA 0.834 4.922 4.340 -0.419 0.000 0.288 478 L C -0.712 176.370 176.870 0.353 0.000 1.046 478 L CA 0.255 55.423 54.840 0.548 0.000 0.805 478 L CB 1.132 43.603 42.059 0.686 0.000 1.193 478 L HN 0.497 nan 8.230 nan 0.000 0.426 479 V N 6.341 126.479 119.914 0.373 0.000 2.407 479 V HA 0.711 4.579 4.120 -0.419 0.000 0.291 479 V C -0.177 176.240 176.094 0.537 0.000 1.018 479 V CA -0.574 61.906 62.300 0.300 0.000 0.842 479 V CB 1.282 33.199 31.823 0.158 0.000 0.996 479 V HN 0.966 nan 8.190 nan 0.000 0.426 480 R N 2.530 123.298 120.500 0.447 0.000 2.831 480 R HA 0.848 4.937 4.340 -0.419 0.000 0.266 480 R C 0.560 177.021 176.300 0.268 0.000 1.051 480 R CA -0.253 56.076 56.100 0.383 0.000 0.943 480 R CB 1.580 32.056 30.300 0.294 0.000 1.228 480 R HN 1.050 nan 8.270 nan 0.000 0.467 481 G N -0.187 108.653 108.800 0.066 0.000 2.143 481 G HA2 -0.246 3.463 3.960 -0.419 0.000 0.249 481 G HA3 -0.246 3.463 3.960 -0.419 0.000 0.249 481 G C -0.313 174.622 174.900 0.059 0.000 0.981 481 G CA 0.520 45.645 45.100 0.041 0.000 0.665 481 G HN 0.642 nan 8.290 nan 0.000 0.528 482 F N -0.355 119.643 119.950 0.079 0.000 2.440 482 F HA 0.936 5.212 4.527 -0.418 0.000 0.328 482 F C 0.304 176.246 175.800 0.237 0.000 1.070 482 F CA -1.816 56.192 58.000 0.014 0.000 1.011 482 F CB 1.121 39.946 39.000 -0.292 0.000 1.226 482 F HN 0.087 nan 8.300 nan 0.000 0.491 483 R N 1.439 122.222 120.500 0.472 0.000 2.584 483 R HA 0.443 4.532 4.340 -0.419 0.000 0.276 483 R C -2.939 173.678 176.300 0.528 0.000 1.046 483 R CA -1.873 54.529 56.100 0.503 0.000 0.906 483 R CB 2.462 32.961 30.300 0.331 0.000 1.215 483 R HN 0.407 nan 8.270 nan 0.000 0.449 484 P HA 0.133 nan 4.420 nan 0.000 0.302 484 P C -0.148 177.317 177.300 0.274 0.000 1.307 484 P CA -0.594 62.675 63.100 0.280 0.000 0.754 484 P CB 0.536 32.314 31.700 0.129 0.000 1.298 485 R N -0.792 119.542 120.500 -0.278 0.000 2.280 485 R HA 0.064 4.153 4.340 -0.419 0.000 0.207 485 R C -0.534 175.812 176.300 0.076 0.000 1.043 485 R CA 0.673 56.502 56.100 -0.453 0.000 1.006 485 R CB -0.707 28.866 30.300 -1.211 0.000 0.885 485 R HN 0.314 nan 8.270 nan 0.000 0.467 486 D N 1.995 122.445 120.400 0.084 0.000 2.358 486 D HA 0.199 4.588 4.640 -0.419 0.000 0.258 486 D C -0.296 176.065 176.300 0.102 0.000 1.223 486 D CA 0.418 54.466 54.000 0.080 0.000 0.886 486 D CB 1.317 42.163 40.800 0.076 0.000 1.120 486 D HN 0.219 nan 8.370 nan 0.000 0.482 487 I N 0.816 121.424 120.570 0.064 0.000 3.004 487 I HA 0.214 4.133 4.170 -0.419 0.000 0.305 487 I C -1.523 174.597 176.117 0.006 0.000 1.312 487 I CA -0.707 60.592 61.300 -0.002 0.000 0.992 487 I CB 2.901 40.743 38.000 -0.262 0.000 1.282 487 I HN 0.176 nan 8.210 nan 0.000 0.449 488 E N 6.277 126.480 120.200 0.004 0.000 2.272 488 E HA 0.494 4.593 4.350 -0.419 0.000 0.269 488 E C -1.808 174.796 176.600 0.007 0.000 0.877 488 E CA -0.704 55.711 56.400 0.025 0.000 0.755 488 E CB 1.710 31.430 29.700 0.033 0.000 1.192 488 E HN 0.385 nan 8.360 nan 0.000 0.422 489 I N 3.698 124.291 120.570 0.039 0.000 2.441 489 I HA 0.490 4.409 4.170 -0.419 0.000 0.295 489 I C 0.138 176.248 176.117 -0.012 0.000 0.994 489 I CA -0.591 60.688 61.300 -0.036 0.000 1.144 489 I CB 1.363 39.345 38.000 -0.030 0.000 1.314 489 I HN 0.615 nan 8.210 nan 0.000 0.445 490 R N 3.579 123.960 120.500 -0.198 0.000 2.837 490 R HA 0.601 4.690 4.340 -0.419 0.000 0.271 490 R C -1.717 174.295 176.300 -0.480 0.000 0.993 490 R CA -0.738 55.250 56.100 -0.188 0.000 0.931 490 R CB 2.501 32.777 30.300 -0.040 0.000 1.206 490 R HN 0.430 nan 8.270 nan 0.000 0.474 491 W N 1.032 122.050 121.300 -0.471 0.000 2.781 491 W HA 0.555 4.963 4.660 -0.420 0.000 0.345 491 W C -1.003 175.459 176.519 -0.094 0.000 1.085 491 W CA -0.496 56.657 57.345 -0.320 0.000 1.198 491 W CB 1.268 30.445 29.460 -0.471 0.000 1.423 491 W HN 0.183 nan 8.180 nan 0.000 0.532 492 L N 2.510 123.872 121.223 0.232 0.000 2.354 492 L HA 0.686 4.775 4.340 -0.419 0.000 0.264 492 L C -0.365 176.630 176.870 0.209 0.000 1.008 492 L CA -1.148 53.792 54.840 0.167 0.000 0.819 492 L CB 1.954 44.059 42.059 0.077 0.000 1.339 492 L HN 0.405 nan 8.230 nan 0.000 0.420 493 R N 0.308 120.857 120.500 0.082 0.000 2.502 493 R HA 0.468 4.557 4.340 -0.419 0.000 0.298 493 R C -1.344 174.834 176.300 -0.203 0.000 1.018 493 R CA -0.720 55.313 56.100 -0.111 0.000 0.899 493 R CB 1.358 31.661 30.300 0.005 0.000 1.181 493 R HN 0.559 nan 8.270 nan 0.000 0.444 494 D N 2.864 123.044 120.400 -0.367 0.000 2.686 494 D HA -0.198 4.191 4.640 -0.419 0.000 0.235 494 D C -0.353 175.822 176.300 -0.208 0.000 1.160 494 D CA 1.973 55.764 54.000 -0.350 0.000 0.645 494 D CB -1.117 39.564 40.800 -0.197 0.000 1.039 494 D HN 1.063 nan 8.370 nan 0.000 0.423 495 H N -3.450 115.601 119.070 -0.032 0.000 3.395 495 H HA -0.225 4.079 4.556 -0.420 0.000 0.222 495 H C 0.533 175.861 175.328 -0.000 0.000 1.099 495 H CA 1.545 57.587 56.048 -0.010 0.000 1.182 495 H CB -0.832 28.922 29.762 -0.013 0.000 1.188 495 H HN 0.335 nan 8.280 nan 0.000 0.317 496 R N 0.668 121.210 120.500 0.071 0.000 2.589 496 R HA 0.740 4.829 4.340 -0.419 0.000 0.293 496 R C 0.047 176.392 176.300 0.075 0.000 0.963 496 R CA -0.234 55.905 56.100 0.065 0.000 0.905 496 R CB 1.673 32.002 30.300 0.049 0.000 1.144 496 R HN 0.200 nan 8.270 nan 0.000 0.459 497 A N 2.406 125.272 122.820 0.075 0.000 2.477 497 A HA 0.234 4.303 4.320 -0.419 0.000 0.246 497 A C 0.190 177.858 177.584 0.139 0.000 1.078 497 A CA -0.332 51.765 52.037 0.101 0.000 0.770 497 A CB 0.403 19.451 19.000 0.080 0.000 1.011 497 A HN 0.438 nan 8.150 nan 0.000 0.494 498 V N 5.515 125.553 119.914 0.207 0.000 2.432 498 V HA 0.244 4.113 4.120 -0.419 0.000 0.275 498 V C -1.961 174.325 176.094 0.321 0.000 1.043 498 V CA -1.236 61.222 62.300 0.264 0.000 0.925 498 V CB 0.957 32.979 31.823 0.332 0.000 0.985 498 V HN 0.809 nan 8.190 nan 0.000 0.466 499 P HA 0.105 nan 4.420 nan 0.000 0.266 499 P C 0.625 177.958 177.300 0.056 0.000 1.195 499 P CA -0.013 63.158 63.100 0.119 0.000 0.768 499 P CB 0.732 32.462 31.700 0.051 0.000 0.838 500 A N 2.654 125.421 122.820 -0.088 0.000 2.070 500 A HA -0.152 3.916 4.320 -0.419 0.000 0.220 500 A C 1.788 179.019 177.584 -0.587 0.000 1.159 500 A CA 2.063 53.791 52.037 -0.515 0.000 0.656 500 A CB -1.538 17.292 19.000 -0.284 0.000 0.800 500 A HN 0.638 nan 8.150 nan 0.000 0.453 501 T N -2.596 111.792 114.554 -0.276 0.000 3.118 501 T HA 0.031 4.130 4.350 -0.419 0.000 0.260 501 T C 1.015 175.607 174.700 -0.179 0.000 1.139 501 T CA 1.203 63.181 62.100 -0.204 0.000 1.085 501 T CB -0.164 68.641 68.868 -0.105 0.000 0.934 501 T HN 0.640 nan 8.240 nan 0.000 0.518 502 E N 0.392 120.492 120.200 -0.166 0.000 2.476 502 E HA 0.324 4.423 4.350 -0.419 0.000 0.196 502 E C -0.337 176.270 176.600 0.011 0.000 1.029 502 E CA -0.379 55.996 56.400 -0.042 0.000 0.896 502 E CB 0.273 30.001 29.700 0.046 0.000 1.012 502 E HN 0.797 nan 8.360 nan 0.000 0.475 503 F N -2.422 117.462 119.950 -0.110 0.000 2.685 503 F HA 0.677 4.951 4.527 -0.422 0.000 0.315 503 F C -1.171 174.594 175.800 -0.058 0.000 1.126 503 F CA -1.544 56.354 58.000 -0.170 0.000 0.950 503 F CB 1.149 39.961 39.000 -0.313 0.000 1.360 503 F HN -0.307 nan 8.300 nan 0.000 0.469 504 V N 0.507 120.533 119.914 0.186 0.000 2.841 504 V HA 0.794 4.662 4.120 -0.419 0.000 0.310 504 V C -1.305 174.934 176.094 0.242 0.000 1.090 504 V CA -0.119 62.254 62.300 0.121 0.000 0.930 504 V CB 2.301 34.155 31.823 0.052 0.000 1.014 504 V HN 1.054 nan 8.190 nan 0.000 0.425 505 T N 3.965 118.649 114.554 0.216 0.000 2.861 505 T HA 0.517 4.616 4.350 -0.419 0.000 0.287 505 T C -0.164 174.630 174.700 0.157 0.000 1.003 505 T CA -0.152 62.080 62.100 0.220 0.000 0.977 505 T CB 1.466 70.487 68.868 0.255 0.000 0.996 505 T HN 1.041 nan 8.240 nan 0.000 0.448 506 T N 0.549 115.207 114.554 0.174 0.000 2.898 506 T HA 0.599 4.698 4.350 -0.419 0.000 0.301 506 T C 0.596 175.331 174.700 0.060 0.000 1.049 506 T CA -0.893 61.282 62.100 0.126 0.000 1.095 506 T CB 0.592 69.557 68.868 0.161 0.000 0.976 506 T HN 0.745 nan 8.240 nan 0.000 0.539 507 A N 2.299 125.136 122.820 0.028 0.000 2.477 507 A HA 0.429 4.497 4.320 -0.419 0.000 0.246 507 A C 0.683 178.242 177.584 -0.041 0.000 1.078 507 A CA -0.666 51.375 52.037 0.007 0.000 0.770 507 A CB -0.132 18.873 19.000 0.007 0.000 1.011 507 A HN 1.142 nan 8.150 nan 0.000 0.494 508 V N 4.252 124.158 119.914 -0.014 0.000 2.694 508 V HA 0.295 4.164 4.120 -0.419 0.000 0.306 508 V C -0.045 176.029 176.094 -0.034 0.000 1.054 508 V CA 0.751 63.036 62.300 -0.024 0.000 1.161 508 V CB -0.139 31.732 31.823 0.080 0.000 0.916 508 V HN 0.659 nan 8.190 nan 0.000 0.490 509 L N 7.107 128.250 121.223 -0.133 0.000 2.371 509 L HA 0.582 4.670 4.340 -0.419 0.000 0.262 509 L C -2.489 174.520 176.870 0.231 0.000 1.006 509 L CA -2.147 52.719 54.840 0.043 0.000 0.818 509 L CB 2.597 44.641 42.059 -0.026 0.000 1.354 509 L HN 0.432 nan 8.230 nan 0.000 0.415 510 P HA 0.104 nan 4.420 nan 0.000 0.271 510 P C -0.936 176.401 177.300 0.063 0.000 1.218 510 P CA -0.233 62.785 63.100 -0.138 0.000 0.780 510 P CB 0.464 32.074 31.700 -0.150 0.000 0.901 511 E N 1.378 121.554 120.200 -0.040 0.000 2.371 511 E HA 0.059 4.157 4.350 -0.419 0.000 0.257 511 E C 0.569 177.133 176.600 -0.061 0.000 1.134 511 E CA -0.661 55.733 56.400 -0.011 0.000 0.919 511 E CB 0.483 30.130 29.700 -0.088 0.000 1.025 511 E HN 0.517 nan 8.360 nan 0.000 0.438 512 E N 2.616 122.769 120.200 -0.077 0.000 2.418 512 E HA -0.108 3.990 4.350 -0.419 0.000 0.261 512 E C 0.649 177.208 176.600 -0.068 0.000 1.070 512 E CA -0.018 56.343 56.400 -0.064 0.000 0.931 512 E CB 0.532 30.188 29.700 -0.073 0.000 0.954 512 E HN 0.606 nan 8.360 nan 0.000 0.439 513 R N 1.171 121.639 120.500 -0.054 0.000 2.193 513 R HA -0.111 3.978 4.340 -0.419 0.000 0.229 513 R C 1.481 177.752 176.300 -0.049 0.000 1.110 513 R CA 1.779 57.848 56.100 -0.051 0.000 0.988 513 R CB -0.942 29.335 30.300 -0.038 0.000 0.871 513 R HN 0.658 nan 8.270 nan 0.000 0.458 514 T N -2.546 111.978 114.554 -0.049 0.000 3.113 514 T HA 0.308 4.407 4.350 -0.419 0.000 0.256 514 T C 2.005 176.676 174.700 -0.049 0.000 1.131 514 T CA 0.322 62.395 62.100 -0.044 0.000 1.074 514 T CB 0.408 69.250 68.868 -0.043 0.000 0.944 514 T HN 0.306 nan 8.240 nan 0.000 0.516 515 A N 2.591 125.374 122.820 -0.061 0.000 1.948 515 A HA -0.175 3.894 4.320 -0.419 0.000 0.220 515 A C 2.214 179.774 177.584 -0.040 0.000 1.177 515 A CA 1.967 53.967 52.037 -0.062 0.000 0.636 515 A CB -0.926 18.024 19.000 -0.083 0.000 0.815 515 A HN 0.707 nan 8.150 nan 0.000 0.449 516 N N -2.682 115.997 118.700 -0.035 0.000 2.407 516 N HA 0.379 4.867 4.740 -0.419 0.000 0.182 516 N C 0.591 176.069 175.510 -0.054 0.000 1.079 516 N CA 1.095 54.119 53.050 -0.044 0.000 0.882 516 N CB 0.679 39.147 38.487 -0.033 0.000 1.106 516 N HN 0.752 nan 8.380 nan 0.000 0.461 522 G N -0.635 108.176 108.800 0.018 0.000 2.975 522 G HA2 0.307 4.016 3.960 -0.419 0.000 0.159 522 G HA3 0.307 4.016 3.960 -0.419 0.000 0.159 522 G C -0.520 174.346 174.900 -0.057 0.000 1.525 522 G CA -0.073 45.025 45.100 -0.004 0.000 1.075 522 G HN 0.428 nan 8.290 nan 0.000 0.574 523 D N 0.622 120.951 120.400 -0.118 0.000 2.372 523 D HA 0.394 4.782 4.640 -0.419 0.000 0.243 523 D C 0.830 176.883 176.300 -0.412 0.000 1.121 523 D CA 0.326 54.146 54.000 -0.299 0.000 0.898 523 D CB 1.272 41.796 40.800 -0.460 0.000 1.202 523 D HN 0.399 nan 8.370 nan 0.000 0.428 524 T N -1.482 112.809 114.554 -0.438 0.000 2.948 524 T HA 0.723 4.821 4.350 -0.419 0.000 0.285 524 T C -0.242 174.012 174.700 -0.742 0.000 1.019 524 T CA -0.711 61.143 62.100 -0.411 0.000 1.013 524 T CB 0.762 69.520 68.868 -0.183 0.000 1.117 524 T HN 0.180 nan 8.240 nan 0.000 0.533 525 F N 0.130 119.823 119.950 -0.428 0.000 2.611 525 F HA 0.783 5.062 4.527 -0.412 0.000 0.324 525 F C -0.542 174.867 175.800 -0.652 0.000 1.061 525 F CA -1.333 56.359 58.000 -0.512 0.000 0.954 525 F CB 2.114 40.746 39.000 -0.612 0.000 1.301 525 F HN 0.855 nan 8.300 nan 0.000 0.482 526 F N 0.149 120.003 119.950 -0.160 0.000 2.645 526 F HA 0.863 5.140 4.527 -0.416 0.000 0.310 526 F C -1.761 174.239 175.800 0.334 0.000 1.102 526 F CA -1.417 56.642 58.000 0.099 0.000 0.952 526 F CB 1.253 40.323 39.000 0.117 0.000 1.326 526 F HN 0.437 nan 8.300 nan 0.000 0.456 527 V N 0.348 120.476 119.914 0.357 0.000 3.040 527 V HA 0.680 4.549 4.120 -0.419 0.000 0.312 527 V C -2.068 174.291 176.094 0.441 0.000 1.115 527 V CA -1.155 61.253 62.300 0.181 0.000 0.998 527 V CB 1.761 33.711 31.823 0.211 0.000 1.042 527 V HN 1.155 nan 8.190 nan 0.000 0.433 528 Y N 1.246 121.697 120.300 0.252 0.000 2.425 528 Y HA 0.780 5.079 4.550 -0.419 0.000 0.344 528 Y C -0.222 175.840 175.900 0.269 0.000 0.969 528 Y CA -0.187 58.099 58.100 0.311 0.000 1.052 528 Y CB 2.166 40.825 38.460 0.332 0.000 1.215 528 Y HN 0.997 nan 8.280 nan 0.000 0.451 529 S N 5.515 121.039 115.700 -0.294 0.000 2.521 529 S HA 0.677 4.896 4.470 -0.419 0.000 0.295 529 S C -1.582 172.907 174.600 -0.185 0.000 1.098 529 S CA -0.833 57.339 58.200 -0.046 0.000 0.999 529 S CB 0.754 64.109 63.200 0.259 0.000 1.034 529 S HN 0.746 nan 8.310 nan 0.000 0.483 530 K N 2.680 123.031 120.400 -0.082 0.000 2.477 530 K HA 0.727 4.796 4.320 -0.419 0.000 0.255 530 K C -1.301 175.112 176.600 -0.312 0.000 0.952 530 K CA -0.966 55.210 56.287 -0.184 0.000 0.826 530 K CB 1.928 34.368 32.500 -0.101 0.000 1.331 530 K HN 0.597 nan 8.250 nan 0.000 0.437 531 M N 2.474 121.725 119.600 -0.583 0.000 2.183 531 M HA 0.209 4.438 4.480 -0.419 0.000 0.277 531 M C -1.424 174.609 176.300 -0.444 0.000 0.995 531 M CA -0.399 54.530 55.300 -0.619 0.000 0.969 531 M CB 2.335 34.214 32.600 -1.201 0.000 1.659 531 M HN 0.832 nan 8.290 nan 0.000 0.462 532 S N 4.355 119.897 115.700 -0.263 0.000 2.499 532 S HA 0.624 4.843 4.470 -0.419 0.000 0.275 532 S C -0.613 173.871 174.600 -0.193 0.000 1.257 532 S CA -0.546 57.533 58.200 -0.203 0.000 1.050 532 S CB 0.246 63.375 63.200 -0.119 0.000 0.937 532 S HN 0.654 nan 8.310 nan 0.000 0.490 533 V N 2.509 122.302 119.914 -0.201 0.000 3.001 533 V HA 0.658 4.526 4.120 -0.419 0.000 0.314 533 V C -0.288 175.788 176.094 -0.031 0.000 1.099 533 V CA -1.188 61.042 62.300 -0.116 0.000 0.989 533 V CB 1.445 33.153 31.823 -0.191 0.000 1.040 533 V HN 0.857 nan 8.190 nan 0.000 0.434 534 E N 1.389 121.613 120.200 0.040 0.000 2.452 534 E HA 0.099 4.198 4.350 -0.419 0.000 0.261 534 E C 0.805 177.467 176.600 0.102 0.000 0.987 534 E CA 0.549 56.985 56.400 0.061 0.000 0.926 534 E CB 1.024 30.769 29.700 0.076 0.000 0.934 534 E HN 0.829 nan 8.360 nan 0.000 0.452 535 T N 2.597 117.204 114.554 0.089 0.000 2.759 535 T HA -0.225 3.874 4.350 -0.419 0.000 0.269 535 T C 1.803 176.616 174.700 0.189 0.000 1.042 535 T CA 1.365 63.549 62.100 0.140 0.000 1.140 535 T CB -0.068 68.861 68.868 0.101 0.000 0.864 535 T HN 0.624 nan 8.240 nan 0.000 0.455 536 A N 1.796 124.696 122.820 0.132 0.000 1.940 536 A HA -0.166 3.903 4.320 -0.419 0.000 0.219 536 A C 2.296 179.966 177.584 0.143 0.000 1.176 536 A CA 1.340 53.447 52.037 0.116 0.000 0.631 536 A CB -0.300 18.747 19.000 0.079 0.000 0.814 536 A HN 0.234 nan 8.150 nan 0.000 0.446 537 K N -1.027 119.489 120.400 0.194 0.000 2.097 537 K HA -0.133 3.935 4.320 -0.419 0.000 0.205 537 K C 1.889 178.710 176.600 0.368 0.000 1.050 537 K CA 1.016 57.454 56.287 0.251 0.000 0.938 537 K CB -0.535 32.160 32.500 0.325 0.000 0.718 537 K HN 0.868 nan 8.250 nan 0.000 0.442 538 W N 2.413 123.833 121.300 0.200 0.000 2.379 538 W HA -0.177 4.232 4.660 -0.419 0.000 0.307 538 W C 1.122 177.724 176.519 0.138 0.000 1.200 538 W CA 1.124 58.593 57.345 0.205 0.000 1.297 538 W CB -0.098 29.412 29.460 0.083 0.000 1.140 538 W HN 0.105 nan 8.180 nan 0.000 0.507 539 N N 0.461 119.224 118.700 0.105 0.000 2.309 539 N HA -0.094 4.395 4.740 -0.419 0.000 0.182 539 N C 1.796 177.258 175.510 -0.080 0.000 1.018 539 N CA 1.686 54.712 53.050 -0.040 0.000 0.876 539 N CB -1.123 37.405 38.487 0.068 0.000 0.972 539 N HN 0.259 nan 8.380 nan 0.000 0.434 540 G N -0.836 107.950 108.800 -0.023 0.000 2.848 540 G HA2 0.225 3.934 3.960 -0.419 0.000 0.208 540 G HA3 0.225 3.934 3.960 -0.419 0.000 0.208 540 G C 0.933 175.785 174.900 -0.080 0.000 1.152 540 G CA 0.565 45.644 45.100 -0.034 0.000 0.789 540 G HN 0.463 nan 8.290 nan 0.000 0.531 541 G N -0.968 107.747 108.800 -0.142 0.000 2.144 541 G HA2 -0.249 3.460 3.960 -0.419 0.000 0.218 541 G HA3 -0.249 3.460 3.960 -0.419 0.000 0.218 541 G C 0.387 175.187 174.900 -0.167 0.000 0.988 541 G CA 0.125 45.117 45.100 -0.181 0.000 0.659 541 G HN 0.564 nan 8.290 nan 0.000 0.522 542 T N 0.858 115.324 114.554 -0.147 0.000 2.933 542 T HA 0.347 4.446 4.350 -0.419 0.000 0.306 542 T C 0.796 175.273 174.700 -0.371 0.000 1.045 542 T CA 0.432 62.354 62.100 -0.297 0.000 1.143 542 T CB 1.802 70.412 68.868 -0.429 0.000 1.003 542 T HN 0.545 nan 8.240 nan 0.000 0.540 543 V N 5.165 124.837 119.914 -0.403 0.000 2.383 543 V HA 0.403 4.272 4.120 -0.419 0.000 0.275 543 V C -0.178 175.699 176.094 -0.363 0.000 1.036 543 V CA -0.484 61.655 62.300 -0.268 0.000 0.889 543 V CB -0.058 31.632 31.823 -0.221 0.000 0.985 543 V HN 0.666 nan 8.190 nan 0.000 0.459 544 F N 2.549 122.564 119.950 0.108 0.000 2.497 544 F HA 0.861 5.136 4.527 -0.420 0.000 0.331 544 F C 0.471 176.355 175.800 0.140 0.000 1.060 544 F CA -0.561 57.543 58.000 0.173 0.000 0.989 544 F CB 1.770 40.958 39.000 0.313 0.000 1.245 544 F HN 0.549 nan 8.300 nan 0.000 0.486 545 A N 0.276 123.301 122.820 0.341 0.000 2.520 545 A HA 0.647 4.715 4.320 -0.419 0.000 0.298 545 A C -1.310 176.175 177.584 -0.164 0.000 1.051 545 A CA -0.853 51.238 52.037 0.089 0.000 0.690 545 A CB 0.655 19.672 19.000 0.028 0.000 1.281 545 A HN 1.039 nan 8.150 nan 0.000 0.402 546 c N 1.498 119.790 118.600 -0.514 0.000 2.355 546 c HA 0.882 5.200 4.570 -0.419 0.000 0.332 546 c C -0.063 173.699 174.090 -0.546 0.000 1.255 546 c CA -0.721 54.971 56.329 -1.062 0.000 1.792 546 c CB 0.105 41.676 42.510 -1.564 0.000 2.300 546 c HN 1.049 nan 8.230 nan 0.000 0.515 547 M N 4.017 123.323 119.600 -0.490 0.000 2.321 547 M HA 0.684 4.913 4.480 -0.419 0.000 0.315 547 M C -0.580 175.608 176.300 -0.187 0.000 1.052 547 M CA -0.234 54.938 55.300 -0.213 0.000 0.936 547 M CB 1.861 34.397 32.600 -0.106 0.000 1.639 547 M HN 1.030 nan 8.290 nan 0.000 0.433 548 A N 4.408 127.168 122.820 -0.100 0.000 2.330 548 A HA 0.732 4.801 4.320 -0.419 0.000 0.327 548 A C -1.237 176.362 177.584 0.025 0.000 1.155 548 A CA -0.642 51.343 52.037 -0.087 0.000 0.803 548 A CB 1.263 20.173 19.000 -0.150 0.000 1.208 548 A HN 0.651 nan 8.150 nan 0.000 0.477 549 V N 4.383 124.321 119.914 0.040 0.000 2.384 549 V HA 0.498 4.367 4.120 -0.419 0.000 0.287 549 V C -0.246 175.928 176.094 0.134 0.000 1.020 549 V CA -0.280 62.095 62.300 0.125 0.000 0.850 549 V CB 0.986 32.885 31.823 0.126 0.000 0.987 549 V HN 0.960 nan 8.190 nan 0.000 0.436 550 H N 3.705 122.770 119.070 -0.010 0.000 3.086 550 H HA 0.206 4.514 4.556 -0.413 0.000 0.353 550 H C 0.736 175.983 175.328 -0.135 0.000 1.134 550 H CA -0.159 55.855 56.048 -0.057 0.000 1.248 550 H CB 2.422 32.086 29.762 -0.162 0.000 1.878 550 H HN 0.845 nan 8.280 nan 0.000 0.527 551 E N 2.432 122.335 120.200 -0.495 0.000 2.267 551 E HA -0.103 3.996 4.350 -0.419 0.000 0.197 551 E C 1.038 177.516 176.600 -0.203 0.000 0.998 551 E CA 1.243 57.361 56.400 -0.469 0.000 0.830 551 E CB 0.117 29.673 29.700 -0.240 0.000 0.751 551 E HN 0.439 nan 8.360 nan 0.000 0.491 552 A N 1.089 123.962 122.820 0.088 0.000 2.218 552 A HA 0.213 4.282 4.320 -0.419 0.000 0.209 552 A C 1.057 178.686 177.584 0.075 0.000 1.168 552 A CA -0.208 51.924 52.037 0.158 0.000 0.804 552 A CB -0.133 19.058 19.000 0.318 0.000 0.834 552 A HN 0.146 nan 8.150 nan 0.000 0.482 553 L N -0.029 121.218 121.223 0.040 0.000 2.397 553 L HA 0.191 4.280 4.340 -0.419 0.000 0.271 553 L C -1.365 175.454 176.870 -0.084 0.000 1.148 553 L CA -1.789 53.026 54.840 -0.042 0.000 0.825 553 L CB 0.724 42.741 42.059 -0.069 0.000 1.117 553 L HN 0.046 nan 8.230 nan 0.000 0.456 554 P HA -0.175 nan 4.420 nan 0.000 0.216 554 P C 1.111 178.358 177.300 -0.090 0.000 1.157 554 P CA 1.734 64.784 63.100 -0.084 0.000 0.880 554 P CB 0.157 31.803 31.700 -0.089 0.000 0.791 555 M N -2.089 117.433 119.600 -0.130 0.000 2.419 555 M HA 0.202 4.431 4.480 -0.419 0.000 0.252 555 M C 0.196 176.498 176.300 0.004 0.000 1.143 555 M CA 0.089 55.341 55.300 -0.080 0.000 0.985 555 M CB 0.215 32.715 32.600 -0.166 0.000 1.489 555 M HN -0.148 nan 8.290 nan 0.000 0.484 556 R N -0.662 119.795 120.500 -0.072 0.000 3.977 556 R HA -0.216 3.873 4.340 -0.419 0.000 0.428 556 R C -0.546 175.828 176.300 0.123 0.000 1.079 556 R CA 1.471 57.522 56.100 -0.080 0.000 1.269 556 R CB -2.686 27.488 30.300 -0.210 0.000 1.856 556 R HN 0.579 nan 8.270 nan 0.000 0.551 557 F N -1.466 118.449 119.950 -0.058 0.000 2.686 557 F HA 0.741 5.017 4.527 -0.419 0.000 0.311 557 F C -0.736 175.027 175.800 -0.063 0.000 1.128 557 F CA -0.402 57.568 58.000 -0.050 0.000 0.946 557 F CB 1.668 40.648 39.000 -0.033 0.000 1.336 557 F HN -0.033 nan 8.300 nan 0.000 0.457 558 S N 0.761 116.383 115.700 -0.130 0.000 2.570 558 S HA 0.703 4.922 4.470 -0.419 0.000 0.270 558 S C -1.745 172.827 174.600 -0.047 0.000 1.149 558 S CA -0.791 57.263 58.200 -0.242 0.000 0.837 558 S CB 1.990 65.061 63.200 -0.215 0.000 1.124 558 S HN 1.212 nan 8.310 nan 0.000 0.465 559 Q N 0.625 120.387 119.800 -0.063 0.000 2.456 559 Q HA 0.764 4.853 4.340 -0.419 0.000 0.284 559 Q C -1.589 174.360 176.000 -0.085 0.000 1.061 559 Q CA -1.196 54.575 55.803 -0.053 0.000 0.799 559 Q CB 1.642 30.400 28.738 0.034 0.000 1.445 559 Q HN 0.576 nan 8.270 nan 0.000 0.411 560 R N 1.018 121.452 120.500 -0.111 0.000 2.686 560 R HA 0.511 4.600 4.340 -0.419 0.000 0.283 560 R C -0.815 175.461 176.300 -0.040 0.000 0.978 560 R CA -0.487 55.564 56.100 -0.081 0.000 0.897 560 R CB 2.213 32.444 30.300 -0.114 0.000 1.192 560 R HN 0.998 nan 8.270 nan 0.000 0.457 561 T N -0.361 114.202 114.554 0.014 0.000 2.922 561 T HA 0.700 4.799 4.350 -0.419 0.000 0.285 561 T C -0.027 174.757 174.700 0.139 0.000 1.005 561 T CA -0.706 61.438 62.100 0.074 0.000 1.061 561 T CB 0.952 69.857 68.868 0.062 0.000 1.007 561 T HN 0.199 nan 8.240 nan 0.000 0.502 562 L N 1.627 123.006 121.223 0.260 0.000 2.409 562 L HA 0.643 4.732 4.340 -0.419 0.000 0.272 562 L C -0.255 176.910 176.870 0.491 0.000 0.980 562 L CA -0.438 54.643 54.840 0.402 0.000 0.826 562 L CB 2.058 44.408 42.059 0.484 0.000 1.268 562 L HN 0.887 nan 8.230 nan 0.000 0.407 563 Q N 2.071 122.068 119.800 0.327 0.000 2.391 563 Q HA 0.376 4.464 4.340 -0.419 0.000 0.279 563 Q C -1.359 174.397 176.000 -0.406 0.000 1.028 563 Q CA -0.944 54.825 55.803 -0.056 0.000 0.836 563 Q CB 2.466 31.172 28.738 -0.053 0.000 1.414 563 Q HN 0.542 nan 8.270 nan 0.000 0.397 564 K N 2.277 122.034 120.400 -1.073 0.000 2.401 564 K HA 0.074 4.143 4.320 -0.419 0.000 0.278 564 K C -0.725 175.695 176.600 -0.300 0.000 1.018 564 K CA 0.126 55.886 56.287 -0.878 0.000 0.981 564 K CB 0.666 32.477 32.500 -1.149 0.000 0.933 564 K HN 0.443 nan 8.250 nan 0.000 0.477 565 Q N 1.779 121.522 119.800 -0.095 0.000 2.235 565 Q HA 0.340 4.429 4.340 -0.419 0.000 0.256 565 Q C -0.102 175.882 176.000 -0.026 0.000 0.951 565 Q CA -0.543 55.240 55.803 -0.034 0.000 0.890 565 Q CB 1.755 30.511 28.738 0.030 0.000 1.279 565 Q HN 0.769 nan 8.270 nan 0.000 0.444 566 A N 0.000 122.805 122.820 -0.024 0.000 2.254 566 A HA 0.000 4.069 4.320 -0.419 0.000 0.244 566 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 566 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 566 A HN 0.000 nan 8.150 nan 0.000 0.486