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 1pzu_1_M DATA FIRST_RESID 399 DATA SEQUENCE WPLSSQSGSY ELRIEVQPKP HHRAHYETEG SRGAVKAPTG GHPVVQLHGY DATA SEQUENCE MENKPLGLQI FIGTADERIL KPHAFYQVHR ITGKTVTTTS YEKIVGNTKV DATA SEQUENCE LEIPLEPKNN MRATIDCAGI LKLRNADIEL RKGETDIGRK NTRVRLVFRV DATA SEQUENCE HIPESSGRIV SLQTASNPIE CSQXXXXELP MVERQDTDSC LVYGGQQMIL DATA SEQUENCE TGQNFTSESK VVFTEKTTDG QQIWEMEATV DKDKSQPNML FVEIPEYRNK DATA SEQUENCE HIRTPVKVNF YVINGKRKRS QPQHFTYHPV 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 399 W HA 0.000 nan 4.660 nan 0.000 0.303 399 W C 0.000 176.446 176.519 -0.122 0.000 1.175 399 W CA 0.000 57.229 57.345 -0.193 0.000 1.226 399 W CB 0.000 29.415 29.460 -0.075 0.000 1.126 400 P HA 0.015 nan 4.420 nan 0.000 0.225 400 P C 0.721 178.082 177.300 0.102 0.000 1.156 400 P CA 1.034 64.222 63.100 0.147 0.000 0.787 400 P CB 0.446 32.213 31.700 0.113 0.000 0.802 401 L N 0.171 121.432 121.223 0.063 0.000 2.453 401 L HA 0.108 4.448 4.340 0.000 0.000 0.272 401 L C 0.829 177.639 176.870 -0.100 0.000 1.182 401 L CA -0.320 54.459 54.840 -0.102 0.000 0.858 401 L CB 0.199 42.056 42.059 -0.335 0.000 1.120 401 L HN 0.013 nan 8.230 nan 0.000 0.474 402 S N 1.518 117.178 115.700 -0.068 0.000 2.554 402 S HA 0.660 5.130 4.470 0.000 0.000 0.278 402 S C -0.166 174.392 174.600 -0.069 0.000 1.242 402 S CA -0.788 57.388 58.200 -0.039 0.000 1.051 402 S CB 1.955 65.145 63.200 -0.016 0.000 0.986 402 S HN 0.586 nan 8.310 nan 0.000 0.502 403 S N 1.031 116.704 115.700 -0.046 0.000 2.921 403 S HA 0.641 5.111 4.470 0.000 0.000 0.315 403 S C -0.011 174.576 174.600 -0.022 0.000 1.087 403 S CA -0.732 57.440 58.200 -0.048 0.000 0.877 403 S CB 1.631 64.800 63.200 -0.052 0.000 1.340 403 S HN 0.929 nan 8.310 nan 0.000 0.622 404 Q N -0.705 119.087 119.800 -0.014 0.000 1.541 404 Q HA 0.368 4.708 4.340 0.000 0.000 0.162 404 Q C -1.507 174.495 176.000 0.004 0.000 0.396 404 Q CA -0.130 55.670 55.803 -0.005 0.000 0.696 404 Q CB 0.396 29.129 28.738 -0.008 0.000 0.765 404 Q HN 0.591 nan 8.270 nan 0.000 0.145 405 S N 0.836 116.541 115.700 0.007 0.000 2.849 405 S HA 0.333 4.803 4.470 0.000 0.000 0.141 405 S C -0.004 174.608 174.600 0.020 0.000 1.109 405 S CA -0.213 58.000 58.200 0.022 0.000 1.106 405 S CB 0.873 64.085 63.200 0.018 0.000 1.637 405 S HN 0.745 nan 8.310 nan 0.000 0.457 406 G N 3.209 112.016 108.800 0.011 0.000 2.203 406 G HA2 -0.182 3.778 3.960 0.000 0.000 0.178 406 G HA3 -0.182 3.778 3.960 0.000 0.000 0.178 406 G C 1.522 176.386 174.900 -0.059 0.000 1.480 406 G CA 1.244 46.328 45.100 -0.027 0.000 0.966 406 G HN 0.932 nan 8.290 nan 0.000 0.424 407 S N -1.534 114.065 115.700 -0.169 0.000 2.470 407 S HA 0.180 4.650 4.470 0.000 0.000 0.225 407 S C 1.477 175.970 174.600 -0.179 0.000 1.006 407 S CA 0.832 58.889 58.200 -0.237 0.000 0.934 407 S CB -0.231 62.730 63.200 -0.397 0.000 0.778 407 S HN 0.449 nan 8.310 nan 0.000 0.517 408 Y N 1.399 121.727 120.300 0.046 0.000 3.155 408 Y HA 0.709 5.259 4.550 0.000 0.000 0.362 408 Y C 0.603 176.534 175.900 0.050 0.000 1.103 408 Y CA -1.072 57.066 58.100 0.064 0.000 1.328 408 Y CB -0.241 38.267 38.460 0.081 0.000 1.195 408 Y HN 0.361 nan 8.280 nan 0.000 0.801 409 E N -0.285 120.072 120.200 0.261 0.000 3.260 409 E HA 0.271 4.621 4.350 0.000 0.000 0.328 409 E C -2.492 174.104 176.600 -0.008 0.000 1.112 409 E CA -0.446 56.013 56.400 0.099 0.000 0.898 409 E CB 0.566 30.318 29.700 0.086 0.000 1.191 409 E HN 0.333 nan 8.360 nan 0.000 0.480 410 L N 4.690 125.887 121.223 -0.043 0.000 2.295 410 L HA 0.594 4.934 4.340 0.000 0.000 0.281 410 L C -0.887 175.906 176.870 -0.128 0.000 1.018 410 L CA -0.128 54.651 54.840 -0.102 0.000 0.841 410 L CB 1.065 43.094 42.059 -0.051 0.000 1.218 410 L HN 0.560 nan 8.230 nan 0.000 0.424 411 R N 4.683 125.046 120.500 -0.229 0.000 2.711 411 R HA 0.590 4.930 4.340 0.000 0.000 0.284 411 R C -1.041 175.159 176.300 -0.168 0.000 0.968 411 R CA -0.924 55.065 56.100 -0.186 0.000 0.924 411 R CB 1.341 31.498 30.300 -0.239 0.000 1.162 411 R HN 0.541 nan 8.270 nan 0.000 0.465 412 I N 4.516 125.028 120.570 -0.098 0.000 2.291 412 I HA 0.073 4.243 4.170 0.000 0.000 0.292 412 I C 0.987 177.063 176.117 -0.070 0.000 1.064 412 I CA 0.163 61.407 61.300 -0.094 0.000 1.269 412 I CB 1.228 39.221 38.000 -0.010 0.000 1.418 412 I HN 0.720 nan 8.210 nan 0.000 0.485 413 E N 4.517 124.667 120.200 -0.082 0.000 2.216 413 E HA 0.021 4.371 4.350 0.000 0.000 0.192 413 E C 0.055 176.643 176.600 -0.019 0.000 0.988 413 E CA 0.779 57.158 56.400 -0.035 0.000 0.834 413 E CB 0.588 30.276 29.700 -0.020 0.000 0.772 413 E HN 0.342 nan 8.360 nan 0.000 0.479 414 V N 2.868 122.765 119.914 -0.029 0.000 2.488 414 V HA 0.106 4.226 4.120 0.000 0.000 0.293 414 V C -0.246 175.851 176.094 0.006 0.000 1.027 414 V CA -0.776 61.520 62.300 -0.007 0.000 0.862 414 V CB 1.957 33.779 31.823 -0.002 0.000 1.008 414 V HN -0.024 nan 8.190 nan 0.000 0.428 415 Q N 5.883 125.693 119.800 0.016 0.000 2.373 415 Q HA 0.336 4.676 4.340 0.000 0.000 0.255 415 Q C -2.268 173.754 176.000 0.037 0.000 0.980 415 Q CA -1.438 54.384 55.803 0.031 0.000 0.882 415 Q CB 1.379 30.131 28.738 0.023 0.000 1.249 415 Q HN 0.432 nan 8.270 nan 0.000 0.438 416 P HA 0.130 nan 4.420 nan 0.000 0.277 416 P C -0.497 176.828 177.300 0.042 0.000 1.240 416 P CA -0.378 62.751 63.100 0.048 0.000 0.798 416 P CB 1.042 32.770 31.700 0.047 0.000 0.979 417 K N 2.294 122.729 120.400 0.058 0.000 2.508 417 K HA -0.037 4.283 4.320 0.000 0.000 0.273 417 K C -1.627 175.017 176.600 0.073 0.000 0.964 417 K CA -0.669 55.663 56.287 0.074 0.000 0.948 417 K CB -0.616 31.944 32.500 0.100 0.000 0.917 417 K HN 0.327 nan 8.250 nan 0.000 0.512 418 P HA -0.057 nan 4.420 nan 0.000 0.222 418 P C -0.487 176.764 177.300 -0.082 0.000 1.153 418 P CA 1.284 64.395 63.100 0.018 0.000 0.798 418 P CB 0.247 31.989 31.700 0.070 0.000 0.796 419 H N -2.744 116.346 119.070 0.034 0.000 2.710 419 H HA 0.614 5.170 4.556 0.000 0.000 0.361 419 H C -0.543 174.850 175.328 0.108 0.000 1.175 419 H CA -0.539 55.536 56.048 0.045 0.000 1.206 419 H CB 1.106 30.881 29.762 0.022 0.000 1.750 419 H HN -0.093 nan 8.280 nan 0.000 0.553 420 H N -0.053 119.084 119.070 0.112 0.000 3.726 420 H HA 0.130 4.686 4.556 0.000 0.000 0.461 420 H C -0.993 174.372 175.328 0.062 0.000 1.716 420 H CA -0.544 55.545 56.048 0.068 0.000 1.671 420 H CB 0.373 30.154 29.762 0.032 0.000 2.489 420 H HN 0.591 nan 8.280 nan 0.000 0.539 421 R N 3.351 123.782 120.500 -0.114 0.000 2.488 421 R HA 0.363 4.703 4.340 0.000 0.000 0.317 421 R C -0.256 176.073 176.300 0.048 0.000 0.941 421 R CA 0.677 56.773 56.100 -0.007 0.000 1.076 421 R CB 0.150 30.440 30.300 -0.017 0.000 0.917 421 R HN 0.527 nan 8.270 nan 0.000 0.407 422 A N 4.627 127.554 122.820 0.179 0.000 2.272 422 A HA 0.305 4.625 4.320 0.000 0.000 0.275 422 A C -0.472 177.198 177.584 0.145 0.000 1.096 422 A CA -0.513 51.644 52.037 0.200 0.000 0.822 422 A CB 0.424 19.536 19.000 0.186 0.000 1.088 422 A HN 0.974 nan 8.150 nan 0.000 0.495 423 H N -1.604 117.486 119.070 0.033 0.000 2.771 423 H HA 0.657 5.213 4.556 0.000 0.000 0.367 423 H C -1.797 173.497 175.328 -0.056 0.000 1.172 423 H CA -0.621 55.460 56.048 0.055 0.000 1.186 423 H CB 0.608 30.383 29.762 0.021 0.000 1.790 423 H HN 0.509 nan 8.280 nan 0.000 0.556 424 Y N 0.223 120.573 120.300 0.083 0.000 2.432 424 Y HA 0.136 4.686 4.550 0.000 0.000 0.322 424 Y C 1.841 177.806 175.900 0.108 0.000 1.246 424 Y CA -0.703 57.415 58.100 0.030 0.000 1.268 424 Y CB 1.052 39.529 38.460 0.027 0.000 1.276 424 Y HN 0.680 nan 8.280 nan 0.000 0.499 425 E N -0.420 119.905 120.200 0.208 0.000 2.268 425 E HA -0.135 4.215 4.350 0.000 0.000 0.195 425 E C 1.234 177.940 176.600 0.176 0.000 0.995 425 E CA 1.476 57.986 56.400 0.183 0.000 0.836 425 E CB -0.096 29.680 29.700 0.126 0.000 0.763 425 E HN 0.655 nan 8.360 nan 0.000 0.491 426 T N 0.728 115.397 114.554 0.191 0.000 3.055 426 T HA -0.028 4.322 4.350 0.000 0.000 0.265 426 T C 0.599 175.365 174.700 0.111 0.000 1.111 426 T CA 0.710 62.884 62.100 0.123 0.000 1.118 426 T CB 0.089 69.006 68.868 0.081 0.000 0.909 426 T HN 0.182 nan 8.240 nan 0.000 0.501 427 E N -0.372 119.927 120.200 0.165 0.000 2.518 427 E HA 0.583 4.933 4.350 0.000 0.000 0.248 427 E C 0.063 176.722 176.600 0.099 0.000 1.028 427 E CA -0.994 55.480 56.400 0.124 0.000 0.922 427 E CB 0.999 30.798 29.700 0.166 0.000 1.299 427 E HN 0.220 nan 8.360 nan 0.000 0.457 428 G N 0.019 108.832 108.800 0.022 0.000 2.417 428 G HA2 0.299 4.259 3.960 0.000 0.000 0.334 428 G HA3 0.299 4.259 3.960 0.000 0.000 0.334 428 G C -0.297 174.446 174.900 -0.261 0.000 1.150 428 G CA -0.528 44.537 45.100 -0.058 0.000 0.923 428 G HN 0.335 nan 8.290 nan 0.000 0.485 429 S N -0.078 115.328 115.700 -0.489 0.000 2.806 429 S HA -0.126 4.344 4.470 0.000 0.000 0.334 429 S C 1.144 175.363 174.600 -0.635 0.000 1.226 429 S CA 0.350 57.946 58.200 -1.007 0.000 1.017 429 S CB 0.226 63.099 63.200 -0.545 0.000 0.712 429 S HN 0.597 nan 8.310 nan 0.000 0.491 430 R N 2.656 122.772 120.500 -0.640 0.000 2.466 430 R HA 0.253 4.593 4.340 0.000 0.000 0.279 430 R C 1.089 177.357 176.300 -0.054 0.000 0.976 430 R CA 0.594 56.604 56.100 -0.149 0.000 1.081 430 R CB -0.250 30.087 30.300 0.062 0.000 1.215 430 R HN 1.056 nan 8.270 nan 0.000 0.546 431 G N 0.356 109.115 108.800 -0.069 0.000 2.690 431 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 431 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 431 G C -0.523 174.504 174.900 0.211 0.000 1.277 431 G CA -0.507 44.627 45.100 0.057 0.000 0.799 431 G HN 0.328 nan 8.290 nan 0.000 0.613 432 A N 0.039 122.973 122.820 0.189 0.000 2.366 432 A HA 0.677 4.997 4.320 0.000 0.000 0.249 432 A C 0.999 178.744 177.584 0.268 0.000 1.084 432 A CA 0.347 52.495 52.037 0.184 0.000 0.794 432 A CB 0.615 19.682 19.000 0.113 0.000 1.034 432 A HN 2.010 nan 8.150 nan 0.000 0.491 433 V N 2.588 122.537 119.914 0.060 0.000 2.485 433 V HA 0.075 4.195 4.120 0.000 0.000 0.287 433 V C 0.581 176.796 176.094 0.201 0.000 1.022 433 V CA 0.547 62.820 62.300 -0.044 0.000 1.067 433 V CB -0.176 31.552 31.823 -0.158 0.000 0.967 433 V HN 0.839 nan 8.190 nan 0.000 0.479 434 K N 3.237 123.769 120.400 0.220 0.000 2.166 434 K HA 0.822 5.142 4.320 0.000 0.000 0.245 434 K C -0.169 176.458 176.600 0.044 0.000 0.967 434 K CA -0.593 55.751 56.287 0.093 0.000 0.863 434 K CB 1.971 34.484 32.500 0.022 0.000 1.107 434 K HN 0.735 nan 8.250 nan 0.000 0.436 435 A N 1.826 124.621 122.820 -0.042 0.000 2.306 435 A HA 0.378 4.699 4.320 0.000 0.000 0.330 435 A C -1.750 175.820 177.584 -0.023 0.000 1.146 435 A CA -1.625 50.405 52.037 -0.013 0.000 0.827 435 A CB 0.278 19.270 19.000 -0.014 0.000 1.178 435 A HN 0.530 nan 8.150 nan 0.000 0.490 436 P HA -0.206 nan 4.420 nan 0.000 0.217 436 P C 1.291 178.583 177.300 -0.014 0.000 1.148 436 P CA 2.206 65.307 63.100 0.001 0.000 0.828 436 P CB -0.370 31.338 31.700 0.013 0.000 0.783 437 T N -4.707 109.835 114.554 -0.020 0.000 3.155 437 T HA 0.157 4.508 4.350 0.000 0.000 0.264 437 T C 1.610 176.286 174.700 -0.040 0.000 1.160 437 T CA 1.014 63.101 62.100 -0.023 0.000 1.075 437 T CB -1.195 67.662 68.868 -0.017 0.000 0.921 437 T HN 0.316 nan 8.240 nan 0.000 0.533 438 G N -0.298 108.464 108.800 -0.064 0.000 2.195 438 G HA2 -0.124 3.836 3.960 0.000 0.000 0.246 438 G HA3 -0.124 3.836 3.960 0.000 0.000 0.246 438 G C 0.662 175.463 174.900 -0.166 0.000 0.984 438 G CA -0.033 45.014 45.100 -0.088 0.000 0.633 438 G HN 0.994 nan 8.290 nan 0.000 0.525 439 G N -0.987 107.709 108.800 -0.174 0.000 3.411 439 G HA2 0.586 4.546 3.960 0.000 0.000 0.186 439 G HA3 0.586 4.546 3.960 0.000 0.000 0.186 439 G C -0.065 174.492 174.900 -0.572 0.000 1.766 439 G CA 0.264 45.213 45.100 -0.251 0.000 0.971 439 G HN 0.575 nan 8.290 nan 0.000 0.590 440 H N -0.588 118.492 119.070 0.016 0.000 3.017 440 H HA 0.332 4.888 4.556 0.000 0.000 0.346 440 H C -2.491 172.842 175.328 0.008 0.000 1.286 440 H CA -1.002 55.057 56.048 0.020 0.000 1.120 440 H CB 1.945 31.717 29.762 0.017 0.000 1.860 440 H HN 0.251 nan 8.280 nan 0.000 0.542 441 P HA 0.097 nan 4.420 nan 0.000 0.271 441 P C -0.504 176.798 177.300 0.003 0.000 1.218 441 P CA -0.229 62.909 63.100 0.064 0.000 0.780 441 P CB 1.169 32.928 31.700 0.098 0.000 0.901 442 V N 2.990 122.869 119.914 -0.058 0.000 2.531 442 V HA 0.273 4.393 4.120 0.000 0.000 0.301 442 V C 0.267 176.234 176.094 -0.210 0.000 1.034 442 V CA -0.752 61.480 62.300 -0.113 0.000 0.865 442 V CB 2.157 33.948 31.823 -0.053 0.000 0.995 442 V HN 0.280 nan 8.190 nan 0.000 0.424 443 V N 4.483 124.202 119.914 -0.324 0.000 2.513 443 V HA 0.612 4.732 4.120 0.000 0.000 0.299 443 V C -0.307 175.638 176.094 -0.247 0.000 1.035 443 V CA -0.377 61.681 62.300 -0.402 0.000 0.889 443 V CB 1.740 33.120 31.823 -0.739 0.000 0.988 443 V HN 0.970 nan 8.190 nan 0.000 0.440 444 Q N 3.218 122.887 119.800 -0.217 0.000 2.315 444 Q HA 0.562 4.902 4.340 0.000 0.000 0.273 444 Q C -1.950 173.928 176.000 -0.203 0.000 1.053 444 Q CA -0.640 55.071 55.803 -0.153 0.000 0.817 444 Q CB 2.587 31.288 28.738 -0.063 0.000 1.326 444 Q HN 0.750 nan 8.270 nan 0.000 0.423 445 L N 4.877 126.035 121.223 -0.108 0.000 2.272 445 L HA 0.397 4.737 4.340 0.000 0.000 0.289 445 L C 0.103 177.013 176.870 0.066 0.000 1.032 445 L CA -0.133 54.652 54.840 -0.091 0.000 0.810 445 L CB 0.810 42.794 42.059 -0.124 0.000 1.205 445 L HN 0.955 nan 8.230 nan 0.000 0.422 446 H N 3.019 122.088 119.070 -0.002 0.000 2.300 446 H HA 0.012 4.568 4.556 0.000 0.000 0.312 446 H C 1.671 177.018 175.328 0.032 0.000 1.057 446 H CA 0.667 56.727 56.048 0.021 0.000 1.380 446 H CB 0.296 30.079 29.762 0.035 0.000 1.424 446 H HN 0.863 nan 8.280 nan 0.000 0.534 447 G N 0.100 109.027 108.800 0.213 0.000 2.615 447 G HA2 -0.250 3.710 3.960 0.000 0.000 0.213 447 G HA3 -0.250 3.710 3.960 0.000 0.000 0.213 447 G C 0.097 174.969 174.900 -0.047 0.000 1.135 447 G CA 0.100 45.310 45.100 0.183 0.000 0.772 447 G HN 0.251 nan 8.290 nan 0.000 0.542 448 Y N 1.020 121.133 120.300 -0.312 0.000 2.496 448 Y HA 0.273 4.823 4.550 0.000 0.000 0.334 448 Y C 1.273 177.088 175.900 -0.140 0.000 1.080 448 Y CA -0.402 57.495 58.100 -0.338 0.000 1.355 448 Y CB 0.870 39.157 38.460 -0.287 0.000 1.193 448 Y HN -0.051 nan 8.280 nan 0.000 0.523 449 M N 1.702 121.008 119.600 -0.491 0.000 2.638 449 M HA 0.090 4.570 4.480 0.000 0.000 0.256 449 M C 0.511 176.530 176.300 -0.469 0.000 1.282 449 M CA 0.331 55.427 55.300 -0.340 0.000 1.155 449 M CB -0.341 32.151 32.600 -0.181 0.000 1.345 449 M HN 0.514 nan 8.290 nan 0.000 0.523 450 E N 2.065 121.778 120.200 -0.812 0.000 2.461 450 E HA -0.079 4.271 4.350 0.000 0.000 0.263 450 E C 0.280 176.665 176.600 -0.358 0.000 1.143 450 E CA 0.367 56.424 56.400 -0.573 0.000 0.994 450 E CB 0.435 29.783 29.700 -0.587 0.000 0.973 450 E HN 0.104 nan 8.360 nan 0.000 0.457 451 N N 1.893 120.517 118.700 -0.127 0.000 3.040 451 N HA 0.046 4.786 4.740 0.000 0.000 0.305 451 N C -1.073 174.472 175.510 0.058 0.000 1.611 451 N CA 0.025 53.067 53.050 -0.014 0.000 1.049 451 N CB 0.052 38.528 38.487 -0.018 0.000 1.342 451 N HN 0.256 nan 8.380 nan 0.000 0.497 452 K N 1.367 121.865 120.400 0.164 0.000 2.482 452 K HA 0.456 4.776 4.320 0.000 0.000 0.251 452 K C -2.912 173.808 176.600 0.199 0.000 0.936 452 K CA -1.638 54.752 56.287 0.172 0.000 0.791 452 K CB 2.489 35.099 32.500 0.182 0.000 1.213 452 K HN 0.067 nan 8.250 nan 0.000 0.428 453 P HA 0.160 nan 4.420 nan 0.000 0.281 453 P C -0.745 176.545 177.300 -0.017 0.000 1.252 453 P CA -0.602 62.519 63.100 0.034 0.000 0.778 453 P CB 0.854 32.570 31.700 0.027 0.000 0.895 454 L N 2.467 123.629 121.223 -0.102 0.000 2.376 454 L HA 0.628 4.968 4.340 0.000 0.000 0.267 454 L C 1.265 178.099 176.870 -0.060 0.000 1.035 454 L CA -0.455 54.318 54.840 -0.112 0.000 0.800 454 L CB 0.458 42.372 42.059 -0.241 0.000 1.290 454 L HN 0.489 nan 8.230 nan 0.000 0.462 455 G N 0.928 109.712 108.800 -0.027 0.000 2.522 455 G HA2 0.468 4.428 3.960 0.000 0.000 0.318 455 G HA3 0.468 4.428 3.960 0.000 0.000 0.318 455 G C -0.969 173.931 174.900 -0.001 0.000 1.192 455 G CA -0.294 44.806 45.100 0.001 0.000 0.988 455 G HN 0.383 nan 8.290 nan 0.000 0.480 456 L N 2.111 123.330 121.223 -0.006 0.000 2.410 456 L HA 0.323 4.663 4.340 0.000 0.000 0.273 456 L C 0.287 177.202 176.870 0.075 0.000 1.152 456 L CA 0.086 54.932 54.840 0.011 0.000 0.855 456 L CB 0.699 42.753 42.059 -0.009 0.000 1.129 456 L HN 0.500 nan 8.230 nan 0.000 0.463 457 Q N 6.012 125.872 119.800 0.100 0.000 2.245 457 Q HA 0.571 4.911 4.340 0.000 0.000 0.256 457 Q C -1.161 174.959 176.000 0.200 0.000 0.942 457 Q CA -0.541 55.353 55.803 0.151 0.000 0.896 457 Q CB 2.448 31.281 28.738 0.158 0.000 1.272 457 Q HN 0.617 nan 8.270 nan 0.000 0.442 458 I N 3.404 124.082 120.570 0.180 0.000 2.466 458 I HA 0.508 4.678 4.170 0.000 0.000 0.289 458 I C -0.818 175.356 176.117 0.094 0.000 1.026 458 I CA -0.872 60.462 61.300 0.056 0.000 1.078 458 I CB 1.001 39.071 38.000 0.116 0.000 1.249 458 I HN 0.552 nan 8.210 nan 0.000 0.429 459 F N 5.651 125.523 119.950 -0.129 0.000 2.645 459 F HA 0.672 5.199 4.527 0.000 0.000 0.310 459 F C -1.535 174.191 175.800 -0.124 0.000 1.102 459 F CA -1.205 56.745 58.000 -0.083 0.000 0.952 459 F CB 1.063 40.042 39.000 -0.034 0.000 1.326 459 F HN 0.011 nan 8.300 nan 0.000 0.456 460 I N 2.486 123.130 120.570 0.122 0.000 2.342 460 I HA 0.542 4.712 4.170 0.000 0.000 0.291 460 I C 0.559 176.784 176.117 0.180 0.000 1.010 460 I CA -0.132 61.172 61.300 0.007 0.000 1.308 460 I CB 0.428 38.454 38.000 0.043 0.000 1.400 460 I HN 0.923 nan 8.210 nan 0.000 0.488 461 G N 4.171 112.984 108.800 0.022 0.000 2.788 461 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 461 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 461 G C -0.366 174.624 174.900 0.149 0.000 1.305 461 G CA -0.443 44.754 45.100 0.162 0.000 1.005 461 G HN 0.568 nan 8.290 nan 0.000 0.496 462 T N -2.422 112.207 114.554 0.124 0.000 2.898 462 T HA 0.509 4.859 4.350 0.000 0.000 0.301 462 T C 1.066 175.793 174.700 0.046 0.000 1.049 462 T CA 0.539 62.688 62.100 0.081 0.000 1.095 462 T CB 1.643 70.500 68.868 -0.019 0.000 0.976 462 T HN 1.008 nan 8.240 nan 0.000 0.539 463 A N 2.291 125.141 122.820 0.050 0.000 1.970 463 A HA 0.277 4.597 4.320 0.000 0.000 0.204 463 A C 1.150 178.738 177.584 0.007 0.000 1.325 463 A CA 0.010 52.053 52.037 0.010 0.000 0.767 463 A CB -0.104 18.894 19.000 -0.003 0.000 0.949 463 A HN 0.840 nan 8.150 nan 0.000 0.481 464 D N 0.183 120.593 120.400 0.017 0.000 2.376 464 D HA 0.279 4.919 4.640 0.000 0.000 0.281 464 D C 0.551 176.854 176.300 0.006 0.000 1.215 464 D CA 0.496 54.503 54.000 0.012 0.000 1.062 464 D CB -0.286 40.526 40.800 0.020 0.000 1.124 464 D HN 0.623 nan 8.370 nan 0.000 0.550 465 E N -0.555 119.649 120.200 0.006 0.000 3.900 465 E HA -0.351 3.999 4.350 0.000 0.000 0.233 465 E C -0.238 176.363 176.600 0.002 0.000 1.517 465 E CA 0.554 56.956 56.400 0.003 0.000 2.421 465 E CB -0.275 29.424 29.700 -0.001 0.000 2.116 465 E HN 0.294 nan 8.360 nan 0.000 0.445 466 R N 0.280 120.781 120.500 0.002 0.000 3.124 466 R HA 0.467 4.807 4.340 0.000 0.000 0.212 466 R C -1.524 174.779 176.300 0.005 0.000 1.677 466 R CA 0.180 56.282 56.100 0.003 0.000 1.186 466 R CB 0.008 30.309 30.300 0.002 0.000 1.571 466 R HN 0.567 nan 8.270 nan 0.000 0.583 467 I N 3.422 123.997 120.570 0.009 0.000 2.788 467 I HA 0.075 4.245 4.170 0.000 0.000 0.310 467 I C -0.334 175.799 176.117 0.027 0.000 1.591 467 I CA -0.850 60.458 61.300 0.014 0.000 0.773 467 I CB 1.134 39.141 38.000 0.011 0.000 2.033 467 I HN 0.215 nan 8.210 nan 0.000 0.575 468 L N 4.698 125.939 121.223 0.030 0.000 3.009 468 L HA -0.153 4.187 4.340 0.000 0.000 0.302 468 L C 0.240 177.168 176.870 0.097 0.000 1.060 468 L CA 1.883 56.754 54.840 0.051 0.000 0.941 468 L CB -0.798 41.286 42.059 0.042 0.000 1.406 468 L HN 0.703 nan 8.230 nan 0.000 0.473 469 K N 5.000 125.467 120.400 0.111 0.000 2.533 469 K HA 0.714 5.034 4.320 0.000 0.000 0.272 469 K C -2.898 173.819 176.600 0.195 0.000 0.985 469 K CA -2.111 54.260 56.287 0.140 0.000 0.876 469 K CB 1.184 33.717 32.500 0.056 0.000 1.452 469 K HN 0.099 nan 8.250 nan 0.000 0.439 470 P HA -0.113 nan 4.420 nan 0.000 0.262 470 P C -1.031 176.354 177.300 0.142 0.000 1.182 470 P CA 0.270 63.481 63.100 0.186 0.000 0.761 470 P CB 0.188 31.866 31.700 -0.036 0.000 0.795 471 H N 3.217 122.355 119.070 0.113 0.000 2.722 471 H HA 0.219 4.775 4.556 0.000 0.000 0.328 471 H C 1.086 176.395 175.328 -0.031 0.000 1.067 471 H CA 0.024 56.124 56.048 0.088 0.000 1.447 471 H CB 1.083 30.963 29.762 0.197 0.000 1.469 471 H HN 0.438 nan 8.280 nan 0.000 0.544 472 A N 4.675 127.460 122.820 -0.059 0.000 2.119 472 A HA -0.062 4.258 4.320 0.000 0.000 0.216 472 A C 0.918 178.187 177.584 -0.525 0.000 1.152 472 A CA 0.511 52.296 52.037 -0.419 0.000 0.708 472 A CB -0.207 18.311 19.000 -0.804 0.000 0.805 472 A HN 0.534 nan 8.150 nan 0.000 0.460 473 F N -2.391 117.752 119.950 0.321 0.000 2.639 473 F HA 0.414 4.941 4.527 0.000 0.000 0.302 473 F C -0.459 174.999 175.800 -0.571 0.000 1.097 473 F CA -0.533 57.401 58.000 -0.109 0.000 1.294 473 F CB -0.046 38.888 39.000 -0.110 0.000 1.027 473 F HN 0.079 nan 8.300 nan 0.000 0.550 474 Y N -0.057 120.230 120.300 -0.023 0.000 2.534 474 Y HA 0.604 5.154 4.550 0.000 0.000 0.345 474 Y C -0.435 175.437 175.900 -0.047 0.000 1.031 474 Y CA -1.361 56.668 58.100 -0.118 0.000 1.022 474 Y CB 1.778 40.079 38.460 -0.265 0.000 1.292 474 Y HN -0.208 nan 8.280 nan 0.000 0.459 475 Q N 1.903 121.770 119.800 0.111 0.000 2.345 475 Q HA 0.471 4.811 4.340 0.000 0.000 0.275 475 Q C -0.765 175.292 176.000 0.095 0.000 1.063 475 Q CA -0.978 54.876 55.803 0.086 0.000 0.819 475 Q CB 3.058 31.820 28.738 0.041 0.000 1.356 475 Q HN 0.686 nan 8.270 nan 0.000 0.418 476 V N -0.206 119.766 119.914 0.096 0.000 2.999 476 V HA 0.237 4.357 4.120 0.000 0.000 0.307 476 V C -0.132 176.047 176.094 0.141 0.000 1.084 476 V CA 0.032 62.391 62.300 0.098 0.000 1.155 476 V CB 0.818 32.692 31.823 0.084 0.000 0.975 476 V HN 0.769 nan 8.190 nan 0.000 0.490 477 H N 4.285 123.406 119.070 0.085 0.000 2.547 477 H HA 0.536 5.092 4.556 0.000 0.000 0.342 477 H C -0.539 174.857 175.328 0.112 0.000 1.048 477 H CA -1.009 55.115 56.048 0.127 0.000 1.204 477 H CB 1.576 31.473 29.762 0.226 0.000 1.493 477 H HN 0.911 nan 8.280 nan 0.000 0.511 478 R N 4.417 124.871 120.500 -0.077 0.000 2.351 478 R HA 0.168 4.508 4.340 0.000 0.000 0.321 478 R C 0.069 176.346 176.300 -0.039 0.000 1.182 478 R CA -0.735 55.374 56.100 0.015 0.000 1.011 478 R CB -1.838 28.580 30.300 0.197 0.000 1.048 478 R HN 0.429 nan 8.270 nan 0.000 0.490 479 I N -0.815 119.770 120.570 0.024 0.000 2.556 479 I HA 0.222 4.392 4.170 0.000 0.000 0.284 479 I C 0.193 176.188 176.117 -0.202 0.000 1.114 479 I CA -0.205 61.099 61.300 0.008 0.000 1.418 479 I CB 0.999 39.013 38.000 0.024 0.000 1.394 479 I HN 0.617 nan 8.210 nan 0.000 0.552 480 T N 2.704 117.164 114.554 -0.156 0.000 3.855 480 T HA 0.446 4.796 4.350 0.000 0.000 0.306 480 T C 0.701 175.331 174.700 -0.117 0.000 1.575 480 T CA -0.397 61.580 62.100 -0.205 0.000 1.214 480 T CB -0.773 68.028 68.868 -0.111 0.000 1.262 480 T HN 0.996 nan 8.240 nan 0.000 0.883 481 G N 1.965 110.691 108.800 -0.124 0.000 2.734 481 G HA2 0.102 4.062 3.960 0.000 0.000 0.287 481 G HA3 0.102 4.062 3.960 0.000 0.000 0.287 481 G C 0.936 175.802 174.900 -0.056 0.000 0.728 481 G CA -0.713 44.343 45.100 -0.073 0.000 1.999 481 G HN 0.648 nan 8.290 nan 0.000 0.535 482 K N 0.680 121.056 120.400 -0.039 0.000 2.242 482 K HA -0.161 4.159 4.320 0.000 0.000 0.206 482 K C 1.765 178.356 176.600 -0.016 0.000 1.045 482 K CA 2.061 58.334 56.287 -0.023 0.000 0.930 482 K CB 0.148 32.640 32.500 -0.012 0.000 0.726 482 K HN 0.530 nan 8.250 nan 0.000 0.462 483 T N -1.630 112.914 114.554 -0.017 0.000 3.467 483 T HA 0.013 4.363 4.350 0.000 0.000 0.258 483 T C 1.651 176.344 174.700 -0.011 0.000 0.999 483 T CA 0.066 62.160 62.100 -0.010 0.000 1.148 483 T CB -0.199 68.668 68.868 -0.002 0.000 1.186 483 T HN -0.165 nan 8.240 nan 0.000 0.401 484 V N 2.369 122.278 119.914 -0.008 0.000 2.527 484 V HA -0.137 3.983 4.120 0.000 0.000 0.255 484 V C 1.593 177.669 176.094 -0.030 0.000 1.081 484 V CA 1.571 63.869 62.300 -0.003 0.000 1.092 484 V CB -1.077 30.754 31.823 0.012 0.000 0.673 484 V HN 0.488 nan 8.190 nan 0.000 0.470 485 T N 0.077 114.602 114.554 -0.049 0.000 2.853 485 T HA 0.074 4.424 4.350 0.000 0.000 0.298 485 T C 1.130 175.798 174.700 -0.054 0.000 0.978 485 T CA 0.722 62.777 62.100 -0.075 0.000 1.152 485 T CB 0.767 69.581 68.868 -0.090 0.000 0.914 485 T HN 0.499 nan 8.240 nan 0.000 0.539 486 T N 3.719 118.235 114.554 -0.064 0.000 3.023 486 T HA 0.168 4.518 4.350 0.000 0.000 0.253 486 T C 0.422 175.107 174.700 -0.026 0.000 1.038 486 T CA 0.103 62.181 62.100 -0.036 0.000 0.962 486 T CB 0.446 69.293 68.868 -0.034 0.000 1.018 486 T HN 0.589 nan 8.240 nan 0.000 0.521 487 T N 1.722 116.257 114.554 -0.032 0.000 2.863 487 T HA 0.510 4.860 4.350 0.000 0.000 0.285 487 T C -0.022 174.698 174.700 0.032 0.000 1.009 487 T CA -0.625 61.473 62.100 -0.002 0.000 0.989 487 T CB 1.953 70.816 68.868 -0.008 0.000 1.004 487 T HN -0.046 nan 8.240 nan 0.000 0.455 488 S N 1.706 117.447 115.700 0.068 0.000 2.608 488 S HA 0.574 5.044 4.470 0.000 0.000 0.261 488 S C -0.654 174.087 174.600 0.235 0.000 1.314 488 S CA -0.556 57.730 58.200 0.143 0.000 0.992 488 S CB 0.108 63.370 63.200 0.103 0.000 0.935 488 S HN 0.750 nan 8.310 nan 0.000 0.564 489 Y N -1.072 119.231 120.300 0.004 0.000 2.689 489 Y HA 0.818 5.368 4.550 0.000 0.000 0.333 489 Y C -0.970 174.934 175.900 0.007 0.000 1.190 489 Y CA -1.590 56.515 58.100 0.008 0.000 1.063 489 Y CB 0.911 39.376 38.460 0.008 0.000 1.294 489 Y HN 0.701 nan 8.280 nan 0.000 0.466 490 E N 1.245 121.250 120.200 -0.326 0.000 2.375 490 E HA 0.391 4.741 4.350 0.000 0.000 0.280 490 E C -2.130 174.320 176.600 -0.251 0.000 0.972 490 E CA -0.935 55.220 56.400 -0.409 0.000 0.782 490 E CB 2.466 32.059 29.700 -0.178 0.000 1.229 490 E HN 0.719 nan 8.360 nan 0.000 0.439 491 K N 4.127 124.385 120.400 -0.237 0.000 2.394 491 K HA 0.489 4.809 4.320 0.000 0.000 0.260 491 K C -0.562 175.992 176.600 -0.077 0.000 0.967 491 K CA -0.337 55.886 56.287 -0.107 0.000 0.855 491 K CB 0.894 33.339 32.500 -0.091 0.000 1.101 491 K HN 0.386 nan 8.250 nan 0.000 0.433 492 I N 2.238 122.781 120.570 -0.046 0.000 3.861 492 I HA 0.520 4.690 4.170 0.000 0.000 0.262 492 I C 0.165 176.251 176.117 -0.052 0.000 1.269 492 I CA -1.128 60.142 61.300 -0.049 0.000 1.140 492 I CB 1.364 39.340 38.000 -0.040 0.000 1.424 492 I HN 0.352 nan 8.210 nan 0.000 0.527 493 V N -3.028 116.844 119.914 -0.071 0.000 3.189 493 V HA 0.929 5.049 4.120 0.000 0.000 0.312 493 V C -0.135 175.884 176.094 -0.125 0.000 1.452 493 V CA -0.162 62.088 62.300 -0.084 0.000 1.006 493 V CB 0.865 32.642 31.823 -0.077 0.000 1.083 493 V HN 1.104 nan 8.190 nan 0.000 0.481 494 G N 0.742 109.462 108.800 -0.132 0.000 2.325 494 G HA2 -0.026 3.934 3.960 0.000 0.000 0.214 494 G HA3 -0.026 3.934 3.960 0.000 0.000 0.214 494 G C 0.235 175.045 174.900 -0.150 0.000 1.087 494 G CA 0.729 45.726 45.100 -0.172 0.000 0.811 494 G HN 1.825 nan 8.290 nan 0.000 0.486 495 N N -1.621 117.011 118.700 -0.113 0.000 2.921 495 N HA -0.252 4.488 4.740 0.000 0.000 0.205 495 N C 0.484 175.942 175.510 -0.087 0.000 0.945 495 N CA 2.353 55.346 53.050 -0.094 0.000 1.048 495 N CB -1.164 37.264 38.487 -0.100 0.000 0.981 495 N HN 1.428 nan 8.380 nan 0.000 0.590 496 T N -0.651 113.842 114.554 -0.102 0.000 2.861 496 T HA 0.544 4.894 4.350 0.000 0.000 0.287 496 T C -0.500 174.163 174.700 -0.062 0.000 1.003 496 T CA -0.844 61.210 62.100 -0.077 0.000 0.977 496 T CB 2.341 71.148 68.868 -0.101 0.000 0.996 496 T HN 0.138 nan 8.240 nan 0.000 0.448 497 K N 2.017 122.407 120.400 -0.016 0.000 2.350 497 K HA 0.529 4.849 4.320 0.000 0.000 0.279 497 K C -0.664 175.961 176.600 0.042 0.000 1.027 497 K CA -0.633 55.655 56.287 0.002 0.000 0.969 497 K CB 1.067 33.575 32.500 0.013 0.000 0.954 497 K HN 0.460 nan 8.250 nan 0.000 0.474 498 V N 4.460 124.396 119.914 0.037 0.000 2.656 498 V HA 0.351 4.471 4.120 0.000 0.000 0.307 498 V C -0.249 175.894 176.094 0.082 0.000 1.051 498 V CA -0.980 61.375 62.300 0.092 0.000 0.893 498 V CB 1.724 33.593 31.823 0.076 0.000 0.999 498 V HN 0.626 nan 8.190 nan 0.000 0.426 499 L N 3.347 124.639 121.223 0.114 0.000 2.309 499 L HA 0.598 4.938 4.340 0.000 0.000 0.282 499 L C 0.007 176.943 176.870 0.110 0.000 1.036 499 L CA -0.212 54.695 54.840 0.111 0.000 0.806 499 L CB 1.721 43.864 42.059 0.139 0.000 1.220 499 L HN 0.756 nan 8.230 nan 0.000 0.429 500 E N 4.182 124.430 120.200 0.080 0.000 2.182 500 E HA 0.403 4.753 4.350 0.000 0.000 0.258 500 E C -1.253 175.387 176.600 0.067 0.000 0.879 500 E CA -0.778 55.664 56.400 0.071 0.000 0.754 500 E CB 1.401 31.127 29.700 0.044 0.000 1.162 500 E HN 0.456 nan 8.360 nan 0.000 0.419 501 I N 1.966 122.580 120.570 0.073 0.000 2.607 501 I HA 0.646 4.816 4.170 0.000 0.000 0.305 501 I C -2.601 173.533 176.117 0.028 0.000 0.995 501 I CA -2.864 58.472 61.300 0.060 0.000 1.148 501 I CB 1.294 39.331 38.000 0.060 0.000 1.323 501 I HN 0.226 nan 8.210 nan 0.000 0.461 502 P HA 0.271 nan 4.420 nan 0.000 0.284 502 P C -1.088 176.203 177.300 -0.015 0.000 1.253 502 P CA -0.205 62.897 63.100 0.002 0.000 0.800 502 P CB 1.489 33.194 31.700 0.010 0.000 0.961 503 L N 3.543 124.745 121.223 -0.035 0.000 2.301 503 L HA 0.310 4.650 4.340 0.000 0.000 0.278 503 L C 0.459 177.308 176.870 -0.036 0.000 1.022 503 L CA -0.283 54.525 54.840 -0.054 0.000 0.854 503 L CB 0.606 42.605 42.059 -0.100 0.000 1.226 503 L HN 0.337 nan 8.230 nan 0.000 0.429 504 E N 5.273 125.468 120.200 -0.009 0.000 2.191 504 E HA 0.266 4.616 4.350 0.000 0.000 0.274 504 E C -1.696 174.924 176.600 0.034 0.000 0.948 504 E CA -1.825 54.585 56.400 0.017 0.000 0.802 504 E CB 1.689 31.399 29.700 0.017 0.000 1.137 504 E HN 0.331 nan 8.360 nan 0.000 0.397 505 P HA -0.156 nan 4.420 nan 0.000 0.222 505 P C 0.498 177.820 177.300 0.037 0.000 1.147 505 P CA 0.986 64.128 63.100 0.070 0.000 0.790 505 P CB 0.371 32.123 31.700 0.086 0.000 0.780 506 K N 0.887 121.304 120.400 0.029 0.000 2.113 506 K HA -0.148 4.172 4.320 0.000 0.000 0.208 506 K C 1.253 177.862 176.600 0.015 0.000 1.047 506 K CA 1.550 57.848 56.287 0.018 0.000 0.928 506 K CB -1.112 31.398 32.500 0.016 0.000 0.716 506 K HN 0.264 nan 8.250 nan 0.000 0.446 507 N N 0.206 118.916 118.700 0.015 0.000 2.251 507 N HA 0.089 4.829 4.740 0.000 0.000 0.217 507 N C -0.928 174.592 175.510 0.016 0.000 1.124 507 N CA -0.032 53.025 53.050 0.011 0.000 0.843 507 N CB 0.180 38.671 38.487 0.005 0.000 1.024 507 N HN 0.236 nan 8.380 nan 0.000 0.501 508 N N 1.080 119.794 118.700 0.024 0.000 2.783 508 N HA -0.185 4.555 4.740 0.000 0.000 0.247 508 N C -0.654 174.884 175.510 0.047 0.000 1.089 508 N CA -0.044 53.025 53.050 0.033 0.000 0.690 508 N CB -0.434 38.066 38.487 0.022 0.000 0.991 508 N HN 0.064 nan 8.380 nan 0.000 0.552 509 M N -1.388 118.238 119.600 0.044 0.000 2.253 509 M HA -0.244 4.236 4.480 0.000 0.000 0.199 509 M C 0.165 176.463 176.300 -0.004 0.000 0.342 509 M CA 1.486 56.799 55.300 0.022 0.000 0.417 509 M CB -2.067 30.561 32.600 0.046 0.000 1.338 509 M HN 0.421 nan 8.290 nan 0.000 0.920 510 R N -0.201 120.295 120.500 -0.007 0.000 2.711 510 R HA 0.832 5.172 4.340 0.000 0.000 0.284 510 R C -0.608 175.664 176.300 -0.046 0.000 0.968 510 R CA 0.053 56.138 56.100 -0.025 0.000 0.924 510 R CB 1.740 32.039 30.300 -0.001 0.000 1.162 510 R HN 0.360 nan 8.270 nan 0.000 0.465 511 A N 1.922 124.695 122.820 -0.079 0.000 2.398 511 A HA 0.459 4.779 4.320 0.000 0.000 0.301 511 A C -1.104 176.428 177.584 -0.088 0.000 1.041 511 A CA -0.656 51.332 52.037 -0.081 0.000 0.711 511 A CB 1.884 20.821 19.000 -0.104 0.000 1.240 511 A HN 0.640 nan 8.150 nan 0.000 0.420 512 T N 3.588 118.110 114.554 -0.053 0.000 2.767 512 T HA 0.406 4.756 4.350 0.000 0.000 0.288 512 T C 0.109 174.779 174.700 -0.051 0.000 0.963 512 T CA -0.122 61.956 62.100 -0.037 0.000 1.019 512 T CB 0.284 69.145 68.868 -0.012 0.000 0.923 512 T HN 0.403 nan 8.240 nan 0.000 0.468 513 I N 5.067 125.615 120.570 -0.036 0.000 2.268 513 I HA 0.237 4.407 4.170 0.000 0.000 0.290 513 I C 0.343 176.422 176.117 -0.064 0.000 1.125 513 I CA -0.621 60.670 61.300 -0.016 0.000 1.236 513 I CB -0.073 37.957 38.000 0.051 0.000 1.469 513 I HN 0.705 nan 8.210 nan 0.000 0.512 514 D N 2.435 122.709 120.400 -0.210 0.000 2.599 514 D HA 0.051 4.691 4.640 0.000 0.000 0.249 514 D C 0.951 177.115 176.300 -0.227 0.000 1.313 514 D CA -0.235 53.477 54.000 -0.480 0.000 0.815 514 D CB -0.379 39.774 40.800 -1.079 0.000 1.077 514 D HN 0.463 nan 8.370 nan 0.000 0.492 515 C N -1.408 117.836 119.300 -0.094 0.000 3.255 515 C HA 0.861 5.321 4.460 0.000 0.000 0.282 515 C C 0.718 175.719 174.990 0.019 0.000 1.441 515 C CA -0.587 58.399 59.018 -0.054 0.000 1.785 515 C CB -0.940 26.771 27.740 -0.048 0.000 2.583 515 C HN 0.351 nan 8.230 nan 0.000 0.615 516 A N 1.009 123.853 122.820 0.040 0.000 2.273 516 A HA 0.780 5.100 4.320 0.000 0.000 0.315 516 A C 0.430 178.055 177.584 0.068 0.000 1.256 516 A CA 0.483 52.563 52.037 0.072 0.000 0.851 516 A CB 0.255 19.296 19.000 0.068 0.000 1.172 516 A HN 0.773 nan 8.150 nan 0.000 0.508 517 G N 0.517 109.407 108.800 0.149 0.000 2.795 517 G HA2 0.663 4.623 3.960 0.000 0.000 0.267 517 G HA3 0.663 4.623 3.960 0.000 0.000 0.267 517 G C -0.663 174.321 174.900 0.141 0.000 1.362 517 G CA -0.684 44.524 45.100 0.181 0.000 1.048 517 G HN 0.665 nan 8.290 nan 0.000 0.547 518 I N 0.732 121.406 120.570 0.174 0.000 2.560 518 I HA 0.185 4.355 4.170 0.000 0.000 0.278 518 I C -0.929 175.127 176.117 -0.103 0.000 1.089 518 I CA -0.450 60.888 61.300 0.063 0.000 1.086 518 I CB 1.752 39.753 38.000 0.001 0.000 1.202 518 I HN 0.260 nan 8.210 nan 0.000 0.471 519 L N 6.586 127.711 121.223 -0.164 0.000 2.418 519 L HA 0.427 4.767 4.340 0.000 0.000 0.265 519 L C -0.111 176.593 176.870 -0.276 0.000 1.143 519 L CA 0.269 54.848 54.840 -0.434 0.000 0.809 519 L CB 0.863 42.846 42.059 -0.126 0.000 1.124 519 L HN 0.569 nan 8.230 nan 0.000 0.456 520 K N 4.371 124.481 120.400 -0.483 0.000 2.502 520 K HA 0.510 4.830 4.320 0.000 0.000 0.254 520 K C -1.342 174.948 176.600 -0.516 0.000 0.947 520 K CA -0.509 55.385 56.287 -0.656 0.000 0.834 520 K CB 0.793 32.748 32.500 -0.908 0.000 1.112 520 K HN 0.708 nan 8.250 nan 0.000 0.427 521 L N 3.167 124.196 121.223 -0.323 0.000 2.472 521 L HA 0.347 4.687 4.340 0.000 0.000 0.260 521 L C 0.534 177.368 176.870 -0.060 0.000 1.209 521 L CA -0.622 54.146 54.840 -0.120 0.000 0.817 521 L CB 0.533 42.572 42.059 -0.035 0.000 1.106 521 L HN 0.576 nan 8.230 nan 0.000 0.479 522 R N 1.249 121.776 120.500 0.045 0.000 2.248 522 R HA 0.090 4.430 4.340 0.000 0.000 0.328 522 R C 1.053 177.409 176.300 0.093 0.000 1.067 522 R CA 0.024 56.177 56.100 0.088 0.000 0.924 522 R CB 0.222 30.584 30.300 0.104 0.000 1.013 522 R HN 0.579 nan 8.270 nan 0.000 0.454 523 N N 2.101 120.812 118.700 0.018 0.000 2.161 523 N HA -0.397 4.343 4.740 0.000 0.000 0.199 523 N C 1.601 177.154 175.510 0.072 0.000 0.990 523 N CA 1.942 54.956 53.050 -0.059 0.000 0.902 523 N CB -0.150 38.214 38.487 -0.206 0.000 1.074 523 N HN 0.648 nan 8.380 nan 0.000 0.556 524 A N 1.668 124.513 122.820 0.042 0.000 1.841 524 A HA -0.230 4.090 4.320 0.000 0.000 0.216 524 A C 1.727 179.356 177.584 0.077 0.000 1.199 524 A CA 2.038 54.106 52.037 0.052 0.000 0.621 524 A CB -0.749 18.270 19.000 0.031 0.000 0.835 524 A HN 0.239 nan 8.150 nan 0.000 0.445 525 D N -0.183 120.260 120.400 0.072 0.000 2.220 525 D HA -0.188 4.452 4.640 0.000 0.000 0.198 525 D C 1.756 178.103 176.300 0.078 0.000 1.001 525 D CA 1.388 55.427 54.000 0.066 0.000 0.875 525 D CB -0.250 40.586 40.800 0.060 0.000 0.921 525 D HN 0.386 nan 8.370 nan 0.000 0.454 526 I N 0.797 121.450 120.570 0.138 0.000 2.368 526 I HA -0.101 4.069 4.170 0.000 0.000 0.238 526 I C 2.137 178.330 176.117 0.126 0.000 1.076 526 I CA 0.684 62.064 61.300 0.134 0.000 1.397 526 I CB -1.171 36.966 38.000 0.228 0.000 1.141 526 I HN -0.002 nan 8.210 nan 0.000 0.430 527 E N 0.921 121.249 120.200 0.214 0.000 2.333 527 E HA -0.211 4.139 4.350 0.000 0.000 0.200 527 E C 1.944 178.592 176.600 0.079 0.000 1.010 527 E CA 0.533 57.025 56.400 0.153 0.000 0.841 527 E CB -0.044 29.748 29.700 0.154 0.000 0.757 527 E HN 0.263 nan 8.360 nan 0.000 0.508 528 L N 1.514 122.777 121.223 0.067 0.000 2.554 528 L HA 0.020 4.360 4.340 0.000 0.000 0.226 528 L C 0.656 177.542 176.870 0.026 0.000 1.137 528 L CA 0.694 55.558 54.840 0.040 0.000 0.863 528 L CB -0.302 41.780 42.059 0.038 0.000 0.985 528 L HN 0.041 nan 8.230 nan 0.000 0.451 529 R N 0.697 121.211 120.500 0.022 0.000 2.312 529 R HA 0.245 4.585 4.340 0.000 0.000 0.311 529 R C -0.138 176.162 176.300 0.000 0.000 1.004 529 R CA -0.862 55.242 56.100 0.005 0.000 0.902 529 R CB 1.020 31.316 30.300 -0.006 0.000 1.073 529 R HN -0.195 nan 8.270 nan 0.000 0.457 530 K N 2.207 122.605 120.400 -0.003 0.000 2.440 530 K HA 0.019 4.339 4.320 0.000 0.000 0.275 530 K C 0.725 177.318 176.600 -0.011 0.000 1.082 530 K CA 1.782 58.067 56.287 -0.005 0.000 1.135 530 K CB -0.104 32.392 32.500 -0.006 0.000 0.864 530 K HN 0.895 nan 8.250 nan 0.000 0.479 531 G N 3.433 112.228 108.800 -0.009 0.000 3.031 531 G HA2 -0.185 3.775 3.960 0.000 0.000 0.198 531 G HA3 -0.185 3.775 3.960 0.000 0.000 0.198 531 G C -0.536 174.355 174.900 -0.015 0.000 1.242 531 G CA -0.407 44.684 45.100 -0.014 0.000 0.878 531 G HN 0.576 nan 8.290 nan 0.000 0.493 532 E N 1.891 122.080 120.200 -0.019 0.000 2.415 532 E HA 0.396 4.746 4.350 0.000 0.000 0.263 532 E C 1.430 178.036 176.600 0.011 0.000 0.995 532 E CA 0.961 57.349 56.400 -0.020 0.000 0.915 532 E CB 1.291 30.967 29.700 -0.040 0.000 0.951 532 E HN 0.643 nan 8.360 nan 0.000 0.449 533 T N -1.040 113.523 114.554 0.014 0.000 2.975 533 T HA 0.079 4.429 4.350 0.000 0.000 0.257 533 T C 0.515 175.249 174.700 0.057 0.000 1.003 533 T CA -0.427 61.692 62.100 0.031 0.000 0.932 533 T CB 0.446 69.324 68.868 0.018 0.000 1.087 533 T HN 0.179 nan 8.240 nan 0.000 0.512 534 D N 1.968 122.408 120.400 0.067 0.000 2.358 534 D HA 0.375 5.015 4.640 0.000 0.000 0.244 534 D C 0.118 176.572 176.300 0.257 0.000 1.163 534 D CA -0.472 53.602 54.000 0.122 0.000 0.945 534 D CB 1.095 41.947 40.800 0.088 0.000 1.152 534 D HN 0.596 nan 8.370 nan 0.000 0.451 535 I N -2.034 118.688 120.570 0.254 0.000 2.646 535 I HA 0.559 4.729 4.170 0.000 0.000 0.299 535 I C 1.005 177.090 176.117 -0.053 0.000 1.036 535 I CA -0.941 60.459 61.300 0.167 0.000 1.074 535 I CB 2.095 40.117 38.000 0.038 0.000 1.258 535 I HN 0.334 nan 8.210 nan 0.000 0.430 536 G N 3.813 112.160 108.800 -0.754 0.000 2.395 536 G HA2 -0.016 3.944 3.960 0.000 0.000 0.214 536 G HA3 -0.016 3.944 3.960 0.000 0.000 0.214 536 G C 0.842 175.508 174.900 -0.389 0.000 1.177 536 G CA -0.210 44.186 45.100 -1.173 0.000 0.794 536 G HN 0.643 nan 8.290 nan 0.000 0.532 537 R N 0.915 121.258 120.500 -0.262 0.000 2.489 537 R HA -0.096 4.244 4.340 0.000 0.000 0.287 537 R C 0.718 176.985 176.300 -0.055 0.000 0.902 537 R CA 0.892 56.920 56.100 -0.119 0.000 1.136 537 R CB -0.042 30.211 30.300 -0.078 0.000 0.872 537 R HN 0.417 nan 8.270 nan 0.000 0.421 538 K N 0.594 120.980 120.400 -0.023 0.000 3.445 538 K HA -0.314 4.006 4.320 0.000 0.000 0.316 538 K C -0.071 176.553 176.600 0.040 0.000 1.278 538 K CA 1.812 58.106 56.287 0.011 0.000 0.976 538 K CB -0.682 31.823 32.500 0.008 0.000 1.238 538 K HN 0.597 nan 8.250 nan 0.000 0.430 539 N N 1.067 119.800 118.700 0.054 0.000 2.817 539 N HA 0.081 4.821 4.740 0.000 0.000 0.234 539 N C -0.167 175.501 175.510 0.265 0.000 1.066 539 N CA 0.275 53.411 53.050 0.143 0.000 0.926 539 N CB 0.780 39.361 38.487 0.158 0.000 1.176 539 N HN 0.172 nan 8.380 nan 0.000 0.506 540 T N -0.640 114.037 114.554 0.205 0.000 3.339 540 T HA 0.365 4.715 4.350 0.000 0.000 0.292 540 T C 0.297 175.022 174.700 0.042 0.000 1.012 540 T CA -0.600 61.632 62.100 0.221 0.000 0.937 540 T CB -0.032 68.945 68.868 0.180 0.000 1.164 540 T HN 0.132 nan 8.240 nan 0.000 0.509 541 R N 0.547 121.089 120.500 0.069 0.000 2.486 541 R HA 0.829 5.169 4.340 0.000 0.000 0.286 541 R C -0.898 175.369 176.300 -0.055 0.000 0.999 541 R CA -0.602 55.481 56.100 -0.028 0.000 0.993 541 R CB 2.015 32.319 30.300 0.007 0.000 1.084 541 R HN 0.169 nan 8.270 nan 0.000 0.487 542 V N 1.700 121.523 119.914 -0.152 0.000 3.206 542 V HA 0.511 4.631 4.120 0.000 0.000 0.305 542 V C -0.670 175.339 176.094 -0.140 0.000 1.257 542 V CA -0.920 61.278 62.300 -0.169 0.000 1.057 542 V CB 3.087 34.638 31.823 -0.453 0.000 1.075 542 V HN 0.674 nan 8.190 nan 0.000 0.443 543 R N 1.269 121.687 120.500 -0.137 0.000 2.604 543 R HA 0.596 4.936 4.340 0.000 0.000 0.281 543 R C -1.572 174.565 176.300 -0.273 0.000 1.020 543 R CA -0.789 55.210 56.100 -0.168 0.000 0.899 543 R CB 2.199 32.422 30.300 -0.128 0.000 1.205 543 R HN 0.530 nan 8.270 nan 0.000 0.450 544 L N 3.322 124.350 121.223 -0.324 0.000 2.360 544 L HA 0.305 4.645 4.340 0.000 0.000 0.276 544 L C -0.339 176.034 176.870 -0.829 0.000 1.121 544 L CA -0.424 54.081 54.840 -0.558 0.000 0.845 544 L CB 1.173 42.938 42.059 -0.491 0.000 1.143 544 L HN 0.260 nan 8.230 nan 0.000 0.452 545 V N 4.118 123.381 119.914 -1.086 0.000 2.448 545 V HA 0.435 4.555 4.120 0.000 0.000 0.295 545 V C -0.464 174.980 176.094 -1.083 0.000 1.025 545 V CA -0.526 61.117 62.300 -1.095 0.000 0.859 545 V CB 1.492 32.398 31.823 -1.529 0.000 0.988 545 V HN 0.345 nan 8.190 nan 0.000 0.431 546 F N 3.598 123.396 119.950 -0.253 0.000 2.495 546 F HA 0.770 5.297 4.527 0.000 0.000 0.327 546 F C 0.405 176.155 175.800 -0.084 0.000 1.103 546 F CA -0.728 57.190 58.000 -0.137 0.000 0.949 546 F CB 1.834 40.767 39.000 -0.111 0.000 1.142 546 F HN 0.257 nan 8.300 nan 0.000 0.457 547 R N 1.297 121.875 120.500 0.130 0.000 2.725 547 R HA 0.846 5.186 4.340 0.000 0.000 0.277 547 R C -1.692 174.547 176.300 -0.102 0.000 0.987 547 R CA -1.105 54.999 56.100 0.006 0.000 0.901 547 R CB 2.934 33.242 30.300 0.014 0.000 1.207 547 R HN 0.541 nan 8.270 nan 0.000 0.463 548 V N -1.023 118.773 119.914 -0.198 0.000 2.925 548 V HA 0.553 4.673 4.120 0.000 0.000 0.311 548 V C -0.925 175.004 176.094 -0.275 0.000 1.104 548 V CA -0.926 61.249 62.300 -0.207 0.000 0.954 548 V CB 2.335 34.081 31.823 -0.129 0.000 1.022 548 V HN 0.760 nan 8.190 nan 0.000 0.427 549 H N 4.257 123.341 119.070 0.024 0.000 2.725 549 H HA 0.532 5.088 4.556 0.000 0.000 0.283 549 H C -0.485 174.852 175.328 0.015 0.000 1.110 549 H CA -0.540 55.531 56.048 0.040 0.000 1.289 549 H CB 1.419 31.221 29.762 0.067 0.000 1.400 549 H HN 0.659 nan 8.280 nan 0.000 0.493 550 I N 5.440 126.085 120.570 0.124 0.000 2.363 550 I HA 0.129 4.299 4.170 0.000 0.000 0.292 550 I C -2.147 174.067 176.117 0.161 0.000 1.075 550 I CA -1.600 59.757 61.300 0.094 0.000 1.333 550 I CB 0.739 38.822 38.000 0.139 0.000 1.415 550 I HN 0.137 nan 8.210 nan 0.000 0.502 551 P HA 0.229 nan 4.420 nan 0.000 0.287 551 P C -0.928 176.476 177.300 0.173 0.000 1.281 551 P CA -0.362 62.822 63.100 0.139 0.000 0.781 551 P CB 0.691 32.457 31.700 0.111 0.000 0.903 552 E N 1.057 121.347 120.200 0.150 0.000 2.191 552 E HA 0.119 4.469 4.350 0.000 0.000 0.278 552 E C 0.912 177.570 176.600 0.096 0.000 0.972 552 E CA -0.353 56.135 56.400 0.147 0.000 0.804 552 E CB 1.002 30.784 29.700 0.137 0.000 1.110 552 E HN 0.393 nan 8.360 nan 0.000 0.394 553 S N 1.363 117.112 115.700 0.082 0.000 2.428 553 S HA -0.268 4.202 4.470 0.000 0.000 0.240 553 S C 1.789 176.416 174.600 0.044 0.000 1.036 553 S CA 1.757 59.990 58.200 0.055 0.000 1.009 553 S CB -0.492 62.732 63.200 0.041 0.000 0.803 553 S HN 0.544 nan 8.310 nan 0.000 0.486 554 S N 0.697 116.425 115.700 0.046 0.000 2.547 554 S HA 0.349 4.819 4.470 0.000 0.000 0.235 554 S C 1.753 176.373 174.600 0.033 0.000 0.980 554 S CA 0.674 58.894 58.200 0.034 0.000 0.941 554 S CB -0.765 62.453 63.200 0.030 0.000 0.763 554 S HN 1.449 nan 8.310 nan 0.000 0.532 555 G N 1.106 109.931 108.800 0.041 0.000 2.232 555 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 555 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 555 G C 0.282 175.206 174.900 0.040 0.000 0.996 555 G CA 0.025 45.148 45.100 0.037 0.000 0.626 555 G HN 0.618 nan 8.290 nan 0.000 0.509 556 R N 0.269 120.795 120.500 0.043 0.000 2.822 556 R HA 0.525 4.865 4.340 0.000 0.000 0.277 556 R C -0.310 176.026 176.300 0.059 0.000 1.102 556 R CA -0.008 56.117 56.100 0.042 0.000 1.207 556 R CB 0.059 30.380 30.300 0.036 0.000 1.139 556 R HN 0.151 nan 8.270 nan 0.000 0.557 557 I N 2.824 123.427 120.570 0.055 0.000 2.468 557 I HA 0.191 4.361 4.170 0.000 0.000 0.284 557 I C -0.633 175.535 176.117 0.085 0.000 1.038 557 I CA -0.588 60.757 61.300 0.075 0.000 1.083 557 I CB 1.740 39.769 38.000 0.047 0.000 1.223 557 I HN 0.268 nan 8.210 nan 0.000 0.443 558 V N 5.327 125.315 119.914 0.123 0.000 2.383 558 V HA 0.376 4.496 4.120 0.000 0.000 0.275 558 V C 0.503 176.683 176.094 0.144 0.000 1.036 558 V CA -0.315 62.054 62.300 0.116 0.000 0.889 558 V CB 1.477 33.386 31.823 0.143 0.000 0.985 558 V HN 0.753 nan 8.190 nan 0.000 0.459 559 S N 6.602 122.370 115.700 0.114 0.000 2.520 559 S HA 0.640 5.110 4.470 0.000 0.000 0.324 559 S C -0.274 174.345 174.600 0.032 0.000 1.069 559 S CA -0.479 57.795 58.200 0.123 0.000 1.121 559 S CB 0.549 63.871 63.200 0.203 0.000 0.971 559 S HN 0.501 nan 8.310 nan 0.000 0.463 560 L N 2.751 123.982 121.223 0.013 0.000 2.400 560 L HA 0.681 5.021 4.340 0.000 0.000 0.264 560 L C 0.116 176.979 176.870 -0.012 0.000 1.061 560 L CA -0.663 54.182 54.840 0.008 0.000 0.799 560 L CB 0.984 43.059 42.059 0.028 0.000 1.240 560 L HN 0.552 nan 8.230 nan 0.000 0.461 561 Q N 0.408 120.210 119.800 0.004 0.000 2.527 561 Q HA 0.527 4.867 4.340 0.000 0.000 0.280 561 Q C -1.661 174.351 176.000 0.021 0.000 0.977 561 Q CA -0.571 55.244 55.803 0.019 0.000 0.837 561 Q CB 2.749 31.506 28.738 0.031 0.000 1.454 561 Q HN 0.786 nan 8.270 nan 0.000 0.387 562 T N -1.004 113.571 114.554 0.035 0.000 2.821 562 T HA 0.923 5.273 4.350 0.000 0.000 0.306 562 T C -1.499 173.204 174.700 0.005 0.000 1.313 562 T CA -0.227 61.894 62.100 0.036 0.000 1.012 562 T CB 1.661 70.570 68.868 0.069 0.000 1.298 562 T HN 0.824 nan 8.240 nan 0.000 0.502 563 A N 1.455 124.269 122.820 -0.010 0.000 2.414 563 A HA 0.843 5.163 4.320 0.000 0.000 0.306 563 A C 0.371 177.943 177.584 -0.020 0.000 1.054 563 A CA -0.436 51.553 52.037 -0.080 0.000 0.724 563 A CB 1.422 20.361 19.000 -0.101 0.000 1.267 563 A HN 1.649 nan 8.150 nan 0.000 0.418 564 S N 2.346 118.022 115.700 -0.040 0.000 2.633 564 S HA 0.269 4.739 4.470 0.000 0.000 0.257 564 S C 0.410 174.995 174.600 -0.025 0.000 1.265 564 S CA -0.561 57.647 58.200 0.013 0.000 0.980 564 S CB 0.043 63.248 63.200 0.009 0.000 1.017 564 S HN 0.708 nan 8.310 nan 0.000 0.577 565 N N 2.191 120.883 118.700 -0.015 0.000 2.294 565 N HA 0.380 5.120 4.740 0.000 0.000 0.248 565 N C -2.469 173.012 175.510 -0.048 0.000 1.300 565 N CA -1.336 51.699 53.050 -0.025 0.000 0.925 565 N CB -0.629 37.849 38.487 -0.015 0.000 1.188 565 N HN 0.517 nan 8.380 nan 0.000 0.512 566 P HA 0.222 nan 4.420 nan 0.000 0.275 566 P C -0.741 176.502 177.300 -0.095 0.000 1.228 566 P CA 0.060 63.117 63.100 -0.071 0.000 0.786 566 P CB 0.802 32.467 31.700 -0.060 0.000 0.927 567 I N 1.363 121.859 120.570 -0.123 0.000 2.439 567 I HA 0.289 4.459 4.170 0.000 0.000 0.285 567 I C 0.457 176.471 176.117 -0.172 0.000 1.021 567 I CA -1.145 60.072 61.300 -0.138 0.000 1.091 567 I CB 1.003 38.926 38.000 -0.129 0.000 1.242 567 I HN 0.366 nan 8.210 nan 0.000 0.439 568 E N 4.652 124.722 120.200 -0.216 0.000 2.360 568 E HA 0.178 4.528 4.350 0.000 0.000 0.269 568 E C -0.581 175.967 176.600 -0.087 0.000 1.022 568 E CA 0.159 56.448 56.400 -0.185 0.000 0.887 568 E CB 0.741 30.248 29.700 -0.322 0.000 0.990 568 E HN 0.619 nan 8.360 nan 0.000 0.426 569 C N 4.620 123.885 119.300 -0.059 0.000 2.751 569 C HA 0.453 4.913 4.460 0.000 0.000 0.248 569 C C -0.716 174.343 174.990 0.115 0.000 1.710 569 C CA -0.323 58.702 59.018 0.013 0.000 1.676 569 C CB -1.805 25.843 27.740 -0.155 0.000 3.106 569 C HN 0.612 nan 8.230 nan 0.000 0.502 570 S N -0.619 115.146 115.700 0.109 0.000 2.546 570 S HA 0.555 5.025 4.470 0.000 0.000 0.274 570 S C -0.896 173.770 174.600 0.110 0.000 1.121 570 S CA -0.546 57.728 58.200 0.124 0.000 0.887 570 S CB 1.328 64.595 63.200 0.112 0.000 1.094 570 S HN 0.556 nan 8.310 nan 0.000 0.474 577 L N -0.721 120.475 121.223 -0.044 0.000 2.439 577 L HA 0.619 4.959 4.340 0.000 0.000 0.261 577 L C -2.176 174.661 176.870 -0.055 0.000 1.153 577 L CA -2.179 52.637 54.840 -0.041 0.000 0.808 577 L CB -0.907 41.126 42.059 -0.043 0.000 1.126 577 L HN -0.248 nan 8.230 nan 0.000 0.460 578 P HA 0.157 nan 4.420 nan 0.000 0.270 578 P C -1.043 176.209 177.300 -0.079 0.000 1.227 578 P CA 0.049 63.123 63.100 -0.043 0.000 0.788 578 P CB 0.628 32.402 31.700 0.124 0.000 0.926 579 M N 0.624 120.113 119.600 -0.184 0.000 2.284 579 M HA 0.240 4.720 4.480 0.000 0.000 0.281 579 M C -1.135 175.115 176.300 -0.083 0.000 1.083 579 M CA -0.711 54.512 55.300 -0.128 0.000 0.965 579 M CB 2.575 35.081 32.600 -0.156 0.000 1.717 579 M HN -0.069 nan 8.290 nan 0.000 0.479 580 V N 2.952 122.906 119.914 0.066 0.000 2.398 580 V HA 0.334 4.454 4.120 0.000 0.000 0.286 580 V C 0.259 176.397 176.094 0.074 0.000 1.026 580 V CA -0.222 62.182 62.300 0.174 0.000 0.868 580 V CB 1.468 33.398 31.823 0.177 0.000 0.982 580 V HN 0.933 nan 8.190 nan 0.000 0.443 581 E N 3.298 123.550 120.200 0.086 0.000 2.290 581 E HA 0.235 4.585 4.350 0.000 0.000 0.199 581 E C 0.767 177.403 176.600 0.059 0.000 0.912 581 E CA -0.027 56.401 56.400 0.047 0.000 0.924 581 E CB 1.018 30.733 29.700 0.025 0.000 0.901 581 E HN 0.563 nan 8.360 nan 0.000 0.487 582 R N 0.885 121.437 120.500 0.086 0.000 2.707 582 R HA 0.241 4.581 4.340 0.000 0.000 0.272 582 R C -1.600 174.763 176.300 0.104 0.000 1.011 582 R CA -0.424 55.724 56.100 0.079 0.000 0.893 582 R CB 1.598 31.932 30.300 0.056 0.000 1.233 582 R HN -0.103 nan 8.270 nan 0.000 0.464 583 Q N 1.994 121.860 119.800 0.111 0.000 2.333 583 Q HA 0.126 4.466 4.340 0.000 0.000 0.268 583 Q C -0.530 175.524 176.000 0.090 0.000 1.007 583 Q CA -0.618 55.270 55.803 0.142 0.000 0.810 583 Q CB 2.302 31.180 28.738 0.233 0.000 1.264 583 Q HN 0.691 nan 8.270 nan 0.000 0.452 584 D N 2.088 122.524 120.400 0.060 0.000 2.116 584 D HA -0.147 4.493 4.640 0.000 0.000 0.193 584 D C 0.260 176.593 176.300 0.055 0.000 0.998 584 D CA 1.777 55.803 54.000 0.042 0.000 0.836 584 D CB 0.462 41.275 40.800 0.023 0.000 0.951 584 D HN 0.626 nan 8.370 nan 0.000 0.449 585 T N -3.470 111.134 114.554 0.083 0.000 2.924 585 T HA 0.459 4.809 4.350 0.000 0.000 0.291 585 T C 0.053 174.789 174.700 0.060 0.000 1.045 585 T CA -0.826 61.314 62.100 0.067 0.000 1.015 585 T CB 1.896 70.821 68.868 0.095 0.000 1.103 585 T HN -0.141 nan 8.240 nan 0.000 0.496 586 D N -0.005 120.341 120.400 -0.090 0.000 2.422 586 D HA 0.210 4.850 4.640 0.000 0.000 0.218 586 D C 0.892 176.748 176.300 -0.740 0.000 1.047 586 D CA 0.551 54.423 54.000 -0.213 0.000 0.885 586 D CB 0.697 41.425 40.800 -0.119 0.000 1.035 586 D HN 0.746 nan 8.370 nan 0.000 0.502 587 S N -1.919 113.336 115.700 -0.742 0.000 2.840 587 S HA 0.752 5.222 4.470 0.000 0.000 0.307 587 S C -0.811 173.430 174.600 -0.598 0.000 1.180 587 S CA -0.630 56.928 58.200 -1.069 0.000 0.846 587 S CB 2.002 64.734 63.200 -0.780 0.000 1.233 587 S HN 0.253 nan 8.310 nan 0.000 0.548 588 C N -0.052 118.950 119.300 -0.496 0.000 2.959 588 C HA 0.535 4.995 4.460 0.000 0.000 0.327 588 C C -2.409 172.547 174.990 -0.058 0.000 1.315 588 C CA -0.541 58.403 59.018 -0.123 0.000 1.216 588 C CB -0.347 27.491 27.740 0.164 0.000 1.343 588 C HN 1.410 nan 8.230 nan 0.000 0.454 589 L N 2.338 123.620 121.223 0.099 0.000 2.330 589 L HA 0.887 5.227 4.340 0.000 0.000 0.271 589 L C 1.533 178.491 176.870 0.148 0.000 1.013 589 L CA 0.239 55.158 54.840 0.132 0.000 0.816 589 L CB -0.145 41.960 42.059 0.078 0.000 1.287 589 L HN 1.568 nan 8.230 nan 0.000 0.435 590 V N -0.667 119.235 119.914 -0.020 0.000 2.314 590 V HA -0.483 3.637 4.120 0.000 0.000 0.256 590 V C 2.103 178.133 176.094 -0.106 0.000 1.090 590 V CA 2.787 64.951 62.300 -0.227 0.000 1.105 590 V CB -2.270 29.340 31.823 -0.354 0.000 0.785 590 V HN 0.884 nan 8.190 nan 0.000 0.464 591 Y N 3.001 123.314 120.300 0.021 0.000 2.228 591 Y HA 0.230 4.780 4.550 0.000 0.000 0.285 591 Y C 2.195 178.121 175.900 0.043 0.000 1.178 591 Y CA 1.776 59.888 58.100 0.020 0.000 1.202 591 Y CB -1.402 37.069 38.460 0.018 0.000 0.974 591 Y HN 0.989 nan 8.280 nan 0.000 0.527 592 G N -1.483 107.464 108.800 0.245 0.000 2.525 592 G HA2 0.073 4.033 3.960 0.000 0.000 0.248 592 G HA3 0.073 4.033 3.960 0.000 0.000 0.248 592 G C 1.032 176.010 174.900 0.130 0.000 1.238 592 G CA 0.699 45.911 45.100 0.187 0.000 0.926 592 G HN 1.279 nan 8.290 nan 0.000 0.574 593 G N -1.560 107.280 108.800 0.066 0.000 3.757 593 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 593 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 593 G C 0.751 175.672 174.900 0.034 0.000 1.411 593 G CA 1.412 46.537 45.100 0.041 0.000 0.896 593 G HN 1.762 nan 8.290 nan 0.000 0.581 594 Q N 1.307 121.140 119.800 0.056 0.000 2.410 594 Q HA 0.184 4.524 4.340 0.000 0.000 0.329 594 Q C 0.477 176.501 176.000 0.040 0.000 1.211 594 Q CA 0.959 56.794 55.803 0.054 0.000 1.015 594 Q CB 0.249 29.032 28.738 0.076 0.000 1.276 594 Q HN 0.683 nan 8.270 nan 0.000 0.436 595 Q N 1.568 121.394 119.800 0.044 0.000 2.241 595 Q HA 0.482 4.822 4.340 0.000 0.000 0.254 595 Q C -1.310 174.719 176.000 0.049 0.000 0.917 595 Q CA -0.330 55.500 55.803 0.045 0.000 0.919 595 Q CB 1.132 29.908 28.738 0.063 0.000 1.237 595 Q HN 0.614 nan 8.270 nan 0.000 0.434 596 M N 5.323 124.937 119.600 0.023 0.000 2.259 596 M HA 0.469 4.949 4.480 0.000 0.000 0.304 596 M C -1.769 174.503 176.300 -0.047 0.000 1.019 596 M CA -0.531 54.771 55.300 0.004 0.000 0.922 596 M CB 1.234 33.817 32.600 -0.029 0.000 1.600 596 M HN 0.615 nan 8.290 nan 0.000 0.433 597 I N 5.890 126.425 120.570 -0.057 0.000 2.330 597 I HA 0.260 4.430 4.170 0.000 0.000 0.286 597 I C -1.140 174.880 176.117 -0.162 0.000 1.025 597 I CA -0.883 60.310 61.300 -0.178 0.000 1.197 597 I CB 1.247 39.146 38.000 -0.167 0.000 1.358 597 I HN 0.536 nan 8.210 nan 0.000 0.467 598 L N 6.438 127.522 121.223 -0.231 0.000 2.281 598 L HA 0.303 4.643 4.340 0.000 0.000 0.285 598 L C 0.312 177.145 176.870 -0.062 0.000 1.074 598 L CA 0.319 55.082 54.840 -0.129 0.000 0.817 598 L CB 1.077 43.007 42.059 -0.215 0.000 1.168 598 L HN 0.487 nan 8.230 nan 0.000 0.434 599 T N 3.224 117.835 114.554 0.094 0.000 2.801 599 T HA 0.742 5.092 4.350 0.000 0.000 0.306 599 T C 0.496 175.358 174.700 0.270 0.000 1.020 599 T CA -0.349 61.847 62.100 0.160 0.000 0.948 599 T CB 1.100 70.008 68.868 0.067 0.000 0.962 599 T HN 0.809 nan 8.240 nan 0.000 0.465 600 G N 2.438 111.501 108.800 0.438 0.000 3.000 600 G HA2 0.639 4.599 3.960 0.000 0.000 0.170 600 G HA3 0.639 4.599 3.960 0.000 0.000 0.170 600 G C -1.532 173.098 174.900 -0.451 0.000 1.160 600 G CA -0.631 44.450 45.100 -0.032 0.000 0.945 600 G HN 0.535 nan 8.290 nan 0.000 0.593 601 Q N -1.159 118.085 119.800 -0.926 0.000 2.605 601 Q HA 0.417 4.758 4.340 0.000 0.000 0.296 601 Q C -0.440 175.081 176.000 -0.799 0.000 1.056 601 Q CA -0.879 54.534 55.803 -0.651 0.000 0.778 601 Q CB 1.914 30.455 28.738 -0.329 0.000 1.497 601 Q HN 0.461 nan 8.270 nan 0.000 0.443 602 N N -1.102 117.373 118.700 -0.375 0.000 2.758 602 N HA -0.199 4.541 4.740 0.000 0.000 0.245 602 N C -1.079 174.377 175.510 -0.090 0.000 1.059 602 N CA 0.985 53.911 53.050 -0.208 0.000 0.900 602 N CB -1.138 37.244 38.487 -0.175 0.000 1.145 602 N HN 0.334 nan 8.380 nan 0.000 0.590 603 F N 1.409 121.359 119.950 -0.001 0.000 2.518 603 F HA 0.140 4.667 4.527 0.000 0.000 0.375 603 F C 1.736 177.543 175.800 0.011 0.000 1.097 603 F CA -0.447 57.557 58.000 0.006 0.000 1.108 603 F CB -0.485 38.514 39.000 -0.000 0.000 1.078 603 F HN 0.002 nan 8.300 nan 0.000 0.564 604 T N -1.427 113.248 114.554 0.201 0.000 2.923 604 T HA 0.302 4.652 4.350 0.000 0.000 0.281 604 T C 1.209 175.969 174.700 0.099 0.000 0.995 604 T CA -0.663 61.507 62.100 0.116 0.000 0.985 604 T CB 1.420 70.331 68.868 0.072 0.000 1.114 604 T HN 0.317 nan 8.240 nan 0.000 0.548 605 S N 0.374 116.116 115.700 0.070 0.000 2.442 605 S HA -0.047 4.423 4.470 0.000 0.000 0.236 605 S C 1.386 176.013 174.600 0.046 0.000 1.007 605 S CA 0.671 58.904 58.200 0.055 0.000 0.965 605 S CB -0.270 62.955 63.200 0.041 0.000 0.773 605 S HN 0.723 nan 8.310 nan 0.000 0.504 606 E N 1.375 121.603 120.200 0.047 0.000 2.463 606 E HA 0.235 4.585 4.350 0.000 0.000 0.193 606 E C 0.040 176.670 176.600 0.050 0.000 1.041 606 E CA -0.030 56.394 56.400 0.040 0.000 0.879 606 E CB 0.177 29.896 29.700 0.032 0.000 0.997 606 E HN 0.234 nan 8.360 nan 0.000 0.478 607 S N 1.269 117.008 115.700 0.065 0.000 2.585 607 S HA 0.238 4.708 4.470 0.000 0.000 0.273 607 S C 0.325 174.953 174.600 0.048 0.000 1.339 607 S CA 0.069 58.316 58.200 0.077 0.000 1.028 607 S CB 1.059 64.328 63.200 0.114 0.000 0.906 607 S HN 0.037 nan 8.310 nan 0.000 0.528 608 K N 0.934 121.369 120.400 0.058 0.000 2.435 608 K HA 0.683 5.003 4.320 0.000 0.000 0.251 608 K C -1.599 175.022 176.600 0.036 0.000 0.954 608 K CA -0.824 55.486 56.287 0.038 0.000 0.820 608 K CB 2.053 34.583 32.500 0.050 0.000 1.292 608 K HN 0.299 nan 8.250 nan 0.000 0.436 609 V N 2.025 121.932 119.914 -0.012 0.000 2.483 609 V HA 0.398 4.518 4.120 0.000 0.000 0.297 609 V C -0.846 175.186 176.094 -0.104 0.000 1.027 609 V CA -0.878 61.391 62.300 -0.051 0.000 0.855 609 V CB 1.728 33.507 31.823 -0.073 0.000 0.995 609 V HN 0.460 nan 8.190 nan 0.000 0.424 610 V N 4.949 124.676 119.914 -0.311 0.000 2.656 610 V HA 0.579 4.699 4.120 0.000 0.000 0.307 610 V C -0.829 174.975 176.094 -0.483 0.000 1.051 610 V CA -0.592 61.476 62.300 -0.387 0.000 0.893 610 V CB 2.052 33.551 31.823 -0.541 0.000 0.999 610 V HN 0.645 nan 8.190 nan 0.000 0.426 611 F N 2.388 122.047 119.950 -0.485 0.000 2.397 611 F HA 0.769 5.296 4.527 0.000 0.000 0.331 611 F C 0.688 176.176 175.800 -0.519 0.000 1.090 611 F CA -0.320 57.440 58.000 -0.400 0.000 1.065 611 F CB 2.133 40.907 39.000 -0.377 0.000 1.184 611 F HN 0.594 nan 8.300 nan 0.000 0.499 612 T N -0.754 113.760 114.554 -0.066 0.000 2.894 612 T HA 0.576 4.926 4.350 0.000 0.000 0.309 612 T C -1.308 173.579 174.700 0.313 0.000 1.208 612 T CA -0.969 61.146 62.100 0.025 0.000 1.016 612 T CB 2.205 71.088 68.868 0.025 0.000 1.192 612 T HN 0.680 nan 8.240 nan 0.000 0.491 613 E N 0.697 121.142 120.200 0.408 0.000 2.272 613 E HA 0.578 4.928 4.350 0.000 0.000 0.269 613 E C -1.398 175.372 176.600 0.284 0.000 0.877 613 E CA -0.860 55.793 56.400 0.423 0.000 0.755 613 E CB 1.584 31.633 29.700 0.582 0.000 1.192 613 E HN 0.645 nan 8.360 nan 0.000 0.422 614 K N 1.404 121.935 120.400 0.218 0.000 2.443 614 K HA 0.362 4.682 4.320 0.000 0.000 0.251 614 K C -0.688 175.993 176.600 0.136 0.000 0.972 614 K CA -0.930 55.453 56.287 0.159 0.000 0.833 614 K CB 2.030 34.607 32.500 0.128 0.000 1.317 614 K HN 0.684 nan 8.250 nan 0.000 0.441 615 T N -1.762 112.857 114.554 0.108 0.000 2.882 615 T HA 0.048 4.398 4.350 0.000 0.000 0.287 615 T C 1.180 175.925 174.700 0.076 0.000 1.014 615 T CA -0.383 61.770 62.100 0.088 0.000 1.049 615 T CB 0.964 69.875 68.868 0.072 0.000 1.001 615 T HN 0.528 nan 8.240 nan 0.000 0.525 616 T N 0.873 115.466 114.554 0.066 0.000 2.836 616 T HA -0.187 4.163 4.350 0.000 0.000 0.268 616 T C 1.469 176.199 174.700 0.049 0.000 1.080 616 T CA 1.795 63.929 62.100 0.056 0.000 1.128 616 T CB -0.471 68.424 68.868 0.045 0.000 0.839 616 T HN 0.820 nan 8.240 nan 0.000 0.507 617 D N 0.348 120.776 120.400 0.048 0.000 2.113 617 D HA 0.010 4.650 4.640 0.000 0.000 0.206 617 D C 1.834 178.161 176.300 0.044 0.000 0.979 617 D CA 1.609 55.634 54.000 0.041 0.000 0.862 617 D CB -0.005 40.817 40.800 0.037 0.000 1.013 617 D HN 0.511 nan 8.370 nan 0.000 0.455 618 G N -0.140 108.691 108.800 0.052 0.000 4.362 618 G HA2 -0.096 3.864 3.960 0.000 0.000 0.220 618 G HA3 -0.096 3.864 3.960 0.000 0.000 0.220 618 G C -0.415 174.521 174.900 0.061 0.000 0.795 618 G CA -0.416 44.717 45.100 0.055 0.000 0.920 618 G HN 0.133 nan 8.290 nan 0.000 0.715 619 Q N 1.707 121.543 119.800 0.060 0.000 2.301 619 Q HA 0.125 4.465 4.340 0.000 0.000 0.262 619 Q C 0.375 176.425 176.000 0.083 0.000 1.168 619 Q CA 0.174 56.015 55.803 0.062 0.000 0.908 619 Q CB 0.799 29.570 28.738 0.054 0.000 1.348 619 Q HN 0.718 nan 8.270 nan 0.000 0.441 620 Q N 3.989 123.841 119.800 0.087 0.000 2.271 620 Q HA 0.007 4.347 4.340 0.000 0.000 0.273 620 Q C 0.787 176.859 176.000 0.120 0.000 1.051 620 Q CA 0.023 55.893 55.803 0.112 0.000 0.901 620 Q CB 0.470 29.267 28.738 0.099 0.000 1.174 620 Q HN 0.673 nan 8.270 nan 0.000 0.385 621 I N 2.100 122.767 120.570 0.162 0.000 4.070 621 I HA 0.303 4.473 4.170 0.000 0.000 0.328 621 I C -0.461 175.809 176.117 0.254 0.000 1.298 621 I CA 0.143 61.540 61.300 0.163 0.000 1.173 621 I CB -0.449 37.630 38.000 0.133 0.000 1.051 621 I HN 0.571 nan 8.210 nan 0.000 0.409 622 W N 2.914 124.248 121.300 0.056 0.000 2.915 622 W HA 0.654 5.314 4.660 0.000 0.000 0.337 622 W C -1.295 175.269 176.519 0.075 0.000 1.102 622 W CA -0.968 56.404 57.345 0.045 0.000 1.224 622 W CB 1.287 30.779 29.460 0.054 0.000 1.416 622 W HN 0.177 nan 8.180 nan 0.000 0.503 623 E N 6.437 126.352 120.200 -0.475 0.000 2.343 623 E HA 0.468 4.818 4.350 0.000 0.000 0.288 623 E C -2.048 174.186 176.600 -0.611 0.000 0.907 623 E CA -0.604 55.489 56.400 -0.511 0.000 0.792 623 E CB 1.321 30.918 29.700 -0.171 0.000 1.275 623 E HN 0.621 nan 8.360 nan 0.000 0.402 624 M N 3.818 122.999 119.600 -0.698 0.000 2.322 624 M HA 0.289 4.769 4.480 0.000 0.000 0.285 624 M C -1.776 174.367 176.300 -0.261 0.000 1.119 624 M CA -0.496 54.554 55.300 -0.416 0.000 0.953 624 M CB 2.143 34.514 32.600 -0.381 0.000 1.701 624 M HN 0.556 nan 8.290 nan 0.000 0.479 625 E N 3.419 123.531 120.200 -0.147 0.000 2.223 625 E HA 0.556 4.906 4.350 0.000 0.000 0.282 625 E C -1.085 175.474 176.600 -0.069 0.000 1.046 625 E CA -0.272 56.074 56.400 -0.091 0.000 0.857 625 E CB 1.071 30.734 29.700 -0.060 0.000 1.055 625 E HN 0.698 nan 8.360 nan 0.000 0.409 626 A N 4.185 126.981 122.820 -0.040 0.000 2.276 626 A HA 0.265 4.585 4.320 0.000 0.000 0.300 626 A C 0.238 177.797 177.584 -0.042 0.000 1.235 626 A CA -0.537 51.461 52.037 -0.065 0.000 0.867 626 A CB 0.450 19.407 19.000 -0.073 0.000 1.137 626 A HN 0.753 nan 8.150 nan 0.000 0.527 627 T N 1.205 115.734 114.554 -0.042 0.000 2.928 627 T HA 0.308 4.658 4.350 0.000 0.000 0.305 627 T C 0.800 175.488 174.700 -0.021 0.000 1.035 627 T CA -0.026 62.058 62.100 -0.026 0.000 1.145 627 T CB 0.643 69.498 68.868 -0.022 0.000 0.963 627 T HN 0.835 nan 8.240 nan 0.000 0.545 628 V N 1.790 121.697 119.914 -0.011 0.000 4.690 628 V HA 0.334 4.454 4.120 0.000 0.000 0.267 628 V C 0.138 176.247 176.094 0.026 0.000 1.088 628 V CA 0.112 62.414 62.300 0.004 0.000 0.686 628 V CB 1.056 32.882 31.823 0.004 0.000 1.152 628 V HN 1.163 nan 8.190 nan 0.000 0.353 629 D N -2.530 117.901 120.400 0.051 0.000 2.671 629 D HA 0.347 4.987 4.640 0.000 0.000 0.232 629 D C 0.719 177.011 176.300 -0.014 0.000 1.114 629 D CA -0.167 53.842 54.000 0.016 0.000 0.858 629 D CB 1.845 42.650 40.800 0.008 0.000 1.544 629 D HN 0.561 nan 8.370 nan 0.000 0.471 630 K N 0.936 121.309 120.400 -0.045 0.000 2.173 630 K HA -0.152 4.168 4.320 0.000 0.000 0.207 630 K C 0.018 176.586 176.600 -0.055 0.000 1.046 630 K CA 0.974 57.233 56.287 -0.047 0.000 0.929 630 K CB -0.146 32.319 32.500 -0.058 0.000 0.720 630 K HN 0.366 nan 8.250 nan 0.000 0.453 631 D N 1.972 122.313 120.400 -0.098 0.000 2.360 631 D HA -0.022 4.618 4.640 0.000 0.000 0.242 631 D C 0.634 176.925 176.300 -0.015 0.000 1.184 631 D CA 0.002 53.945 54.000 -0.095 0.000 0.930 631 D CB 0.915 41.583 40.800 -0.220 0.000 1.161 631 D HN 0.310 nan 8.370 nan 0.000 0.447 632 K N -0.061 120.344 120.400 0.008 0.000 2.611 632 K HA 0.007 4.327 4.320 0.000 0.000 0.193 632 K C 0.720 177.384 176.600 0.108 0.000 1.026 632 K CA -0.132 56.184 56.287 0.048 0.000 1.063 632 K CB 0.021 32.544 32.500 0.039 0.000 0.839 632 K HN 0.235 nan 8.250 nan 0.000 0.505 633 S N -0.050 115.746 115.700 0.159 0.000 4.137 633 S HA -0.267 4.203 4.470 0.000 0.000 0.550 633 S C 0.004 174.798 174.600 0.323 0.000 1.887 633 S CA 1.528 59.972 58.200 0.405 0.000 4.230 633 S CB -0.655 62.729 63.200 0.308 0.000 0.378 633 S HN 0.678 nan 8.310 nan 0.000 0.490 634 Q N -0.080 119.856 119.800 0.226 0.000 2.633 634 Q HA 0.370 4.710 4.340 0.000 0.000 0.289 634 Q C -2.678 173.417 176.000 0.158 0.000 0.940 634 Q CA -1.218 54.685 55.803 0.167 0.000 0.785 634 Q CB 1.164 29.993 28.738 0.151 0.000 1.467 634 Q HN 0.266 nan 8.270 nan 0.000 0.401 635 P HA 0.014 nan 4.420 nan 0.000 0.237 635 P C 0.030 177.388 177.300 0.097 0.000 1.178 635 P CA 1.014 64.172 63.100 0.095 0.000 0.766 635 P CB 0.112 31.840 31.700 0.046 0.000 0.876 636 N N -2.726 116.063 118.700 0.149 0.000 2.471 636 N HA 0.268 5.008 4.740 0.000 0.000 0.270 636 N C -0.440 175.266 175.510 0.327 0.000 1.490 636 N CA -0.318 52.823 53.050 0.153 0.000 0.850 636 N CB 0.202 38.701 38.487 0.020 0.000 1.411 636 N HN -0.069 nan 8.380 nan 0.000 0.488 637 M N 1.682 121.489 119.600 0.346 0.000 2.296 637 M HA 0.369 4.849 4.480 0.000 0.000 0.268 637 M C -2.354 173.775 176.300 -0.284 0.000 1.048 637 M CA -0.387 54.917 55.300 0.006 0.000 0.966 637 M CB 1.990 34.528 32.600 -0.105 0.000 1.912 637 M HN 0.078 nan 8.290 nan 0.000 0.484 638 L N 4.271 125.148 121.223 -0.576 0.000 2.346 638 L HA 0.637 4.977 4.340 0.000 0.000 0.274 638 L C -1.422 175.078 176.870 -0.617 0.000 1.007 638 L CA -0.649 53.863 54.840 -0.547 0.000 0.818 638 L CB 2.065 43.736 42.059 -0.647 0.000 1.284 638 L HN 0.643 nan 8.230 nan 0.000 0.424 639 F N 2.288 122.164 119.950 -0.122 0.000 2.311 639 F HA 0.389 4.916 4.527 0.000 0.000 0.371 639 F C 0.067 175.808 175.800 -0.099 0.000 1.083 639 F CA -0.729 57.218 58.000 -0.088 0.000 1.113 639 F CB 1.045 40.013 39.000 -0.054 0.000 1.349 639 F HN -0.030 nan 8.300 nan 0.000 0.470 640 V N 2.089 121.992 119.914 -0.018 0.000 2.481 640 V HA 0.222 4.342 4.120 0.000 0.000 0.286 640 V C 0.135 176.204 176.094 -0.041 0.000 1.042 640 V CA -0.935 61.333 62.300 -0.055 0.000 0.928 640 V CB 1.753 33.488 31.823 -0.147 0.000 0.986 640 V HN 0.653 nan 8.190 nan 0.000 0.462 641 E N 4.769 124.942 120.200 -0.044 0.000 2.014 641 E HA 0.318 4.668 4.350 0.000 0.000 0.275 641 E C -0.245 176.282 176.600 -0.122 0.000 0.997 641 E CA -0.583 55.786 56.400 -0.052 0.000 0.804 641 E CB 0.477 30.157 29.700 -0.033 0.000 1.090 641 E HN 0.629 nan 8.360 nan 0.000 0.401 642 I N 7.346 127.821 120.570 -0.159 0.000 3.089 642 I HA -0.118 4.052 4.170 0.000 0.000 0.321 642 I C -1.561 174.383 176.117 -0.288 0.000 1.222 642 I CA -0.585 60.514 61.300 -0.334 0.000 1.452 642 I CB -0.127 37.747 38.000 -0.211 0.000 1.321 642 I HN 0.456 nan 8.210 nan 0.000 0.539 643 P HA 0.083 nan 4.420 nan 0.000 0.274 643 P C -0.484 176.823 177.300 0.011 0.000 1.256 643 P CA -0.399 62.572 63.100 -0.215 0.000 0.795 643 P CB 0.787 32.295 31.700 -0.320 0.000 1.038 644 E N -0.207 120.037 120.200 0.074 0.000 2.345 644 E HA 0.111 4.461 4.350 0.000 0.000 0.259 644 E C -1.009 175.624 176.600 0.054 0.000 1.117 644 E CA -0.488 55.956 56.400 0.074 0.000 0.913 644 E CB 0.353 30.085 29.700 0.054 0.000 1.057 644 E HN 0.340 nan 8.360 nan 0.000 0.432 645 Y N 0.952 121.032 120.300 -0.366 0.000 2.488 645 Y HA 0.222 4.772 4.550 0.000 0.000 0.325 645 Y C 1.062 176.634 175.900 -0.546 0.000 1.204 645 Y CA -0.685 56.964 58.100 -0.752 0.000 1.229 645 Y CB 1.042 38.826 38.460 -1.127 0.000 1.274 645 Y HN 0.521 nan 8.280 nan 0.000 0.493 646 R N 0.901 120.407 120.500 -1.658 0.000 2.299 646 R HA 0.102 4.442 4.340 0.000 0.000 0.197 646 R C -0.614 175.293 176.300 -0.654 0.000 0.971 646 R CA 0.871 56.361 56.100 -1.016 0.000 1.030 646 R CB -0.156 29.469 30.300 -1.126 0.000 0.932 646 R HN 0.450 nan 8.270 nan 0.000 0.477 647 N N 0.758 119.114 118.700 -0.573 0.000 2.701 647 N HA 0.035 4.775 4.740 0.000 0.000 0.258 647 N C -0.218 175.303 175.510 0.019 0.000 1.262 647 N CA -0.509 52.446 53.050 -0.159 0.000 0.780 647 N CB 1.507 39.925 38.487 -0.114 0.000 1.380 647 N HN -0.037 nan 8.380 nan 0.000 0.548 648 K N 1.654 122.051 120.400 -0.005 0.000 2.209 648 K HA -0.095 4.225 4.320 0.000 0.000 0.204 648 K C -0.376 176.128 176.600 -0.161 0.000 1.048 648 K CA 1.276 57.487 56.287 -0.127 0.000 0.940 648 K CB -0.128 32.256 32.500 -0.194 0.000 0.729 648 K HN 0.647 nan 8.250 nan 0.000 0.451 649 H N 1.371 120.395 119.070 -0.076 0.000 3.001 649 H HA 0.175 4.731 4.556 0.000 0.000 0.248 649 H C -0.109 175.196 175.328 -0.039 0.000 1.663 649 H CA -0.041 55.975 56.048 -0.053 0.000 1.258 649 H CB -0.818 28.919 29.762 -0.041 0.000 1.547 649 H HN 0.226 nan 8.280 nan 0.000 0.557 650 I N -2.592 117.980 120.570 0.004 0.000 2.437 650 I HA 0.469 4.639 4.170 0.000 0.000 0.298 650 I C 0.457 176.564 176.117 -0.016 0.000 0.984 650 I CA -1.077 60.227 61.300 0.007 0.000 1.214 650 I CB 1.925 39.920 38.000 -0.007 0.000 1.365 650 I HN -0.078 nan 8.210 nan 0.000 0.469 651 R N 3.186 123.684 120.500 -0.003 0.000 2.552 651 R HA 0.392 4.732 4.340 0.000 0.000 0.314 651 R C -0.776 175.516 176.300 -0.014 0.000 1.041 651 R CA -0.125 55.969 56.100 -0.011 0.000 1.076 651 R CB 0.197 30.496 30.300 -0.002 0.000 1.290 651 R HN 0.794 nan 8.270 nan 0.000 0.563 652 T N 1.737 116.283 114.554 -0.013 0.000 3.159 652 T HA 0.226 4.576 4.350 0.000 0.000 0.343 652 T C -2.897 171.799 174.700 -0.006 0.000 1.364 652 T CA -0.938 61.154 62.100 -0.014 0.000 1.102 652 T CB 2.959 71.824 68.868 -0.006 0.000 1.263 652 T HN -0.062 nan 8.240 nan 0.000 0.477 653 P HA 0.213 nan 4.420 nan 0.000 0.267 653 P C -0.981 176.343 177.300 0.040 0.000 1.201 653 P CA -0.185 62.944 63.100 0.048 0.000 0.775 653 P CB 0.553 32.291 31.700 0.063 0.000 0.854 654 V N 2.965 122.908 119.914 0.047 0.000 2.531 654 V HA 0.238 4.358 4.120 0.000 0.000 0.301 654 V C 0.458 176.627 176.094 0.126 0.000 1.034 654 V CA -0.752 61.576 62.300 0.046 0.000 0.865 654 V CB 1.623 33.400 31.823 -0.077 0.000 0.995 654 V HN 0.429 nan 8.190 nan 0.000 0.424 655 K N 3.758 124.243 120.400 0.141 0.000 2.276 655 K HA 0.643 4.963 4.320 0.000 0.000 0.283 655 K C -0.264 176.502 176.600 0.277 0.000 1.044 655 K CA -0.236 56.160 56.287 0.182 0.000 0.944 655 K CB 1.535 34.117 32.500 0.136 0.000 1.012 655 K HN 0.626 nan 8.250 nan 0.000 0.472 656 V N -0.569 119.561 119.914 0.359 0.000 3.105 656 V HA 0.566 4.686 4.120 0.000 0.000 0.311 656 V C -1.109 175.200 176.094 0.358 0.000 1.287 656 V CA -1.113 61.455 62.300 0.447 0.000 1.066 656 V CB 2.141 34.389 31.823 0.709 0.000 1.105 656 V HN 0.786 nan 8.190 nan 0.000 0.462 657 N N -0.214 118.651 118.700 0.276 0.000 2.455 657 N HA 0.899 5.640 4.740 0.000 0.000 0.278 657 N C -1.528 173.905 175.510 -0.128 0.000 1.291 657 N CA -0.374 52.699 53.050 0.038 0.000 0.780 657 N CB 2.418 40.895 38.487 -0.017 0.000 1.520 657 N HN 0.992 nan 8.380 nan 0.000 0.486 658 F N -0.758 118.920 119.950 -0.453 0.000 2.615 658 F HA 0.688 5.215 4.527 0.000 0.000 0.312 658 F C -1.855 173.686 175.800 -0.432 0.000 1.119 658 F CA -1.191 56.321 58.000 -0.815 0.000 0.979 658 F CB 0.666 38.594 39.000 -1.788 0.000 1.266 658 F HN 0.494 nan 8.300 nan 0.000 0.444 659 Y N 1.043 121.261 120.300 -0.137 0.000 2.605 659 Y HA 0.882 5.432 4.550 0.000 0.000 0.343 659 Y C -1.789 174.120 175.900 0.015 0.000 1.036 659 Y CA -2.516 55.515 58.100 -0.116 0.000 1.065 659 Y CB 1.050 39.435 38.460 -0.124 0.000 1.288 659 Y HN 0.550 nan 8.280 nan 0.000 0.481 660 V N 3.693 123.813 119.914 0.343 0.000 2.435 660 V HA 0.498 4.618 4.120 0.000 0.000 0.290 660 V C -0.429 175.825 176.094 0.266 0.000 1.030 660 V CA -0.765 61.697 62.300 0.271 0.000 0.881 660 V CB 1.331 33.319 31.823 0.274 0.000 0.983 660 V HN 0.849 nan 8.190 nan 0.000 0.445 661 I N 3.753 124.463 120.570 0.233 0.000 2.545 661 I HA 0.549 4.719 4.170 0.000 0.000 0.292 661 I C -0.793 175.385 176.117 0.102 0.000 1.040 661 I CA -0.542 60.845 61.300 0.145 0.000 1.068 661 I CB 2.261 40.366 38.000 0.176 0.000 1.251 661 I HN 0.570 nan 8.210 nan 0.000 0.424 662 N N 6.098 124.835 118.700 0.063 0.000 3.012 662 N HA 0.428 5.168 4.740 0.000 0.000 0.270 662 N C 0.244 175.771 175.510 0.028 0.000 1.469 662 N CA 0.484 53.565 53.050 0.051 0.000 0.928 662 N CB 1.347 39.861 38.487 0.046 0.000 1.219 662 N HN 1.034 nan 8.380 nan 0.000 0.492 663 G N 1.299 110.117 108.800 0.030 0.000 3.185 663 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 663 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 663 G C 0.365 175.271 174.900 0.011 0.000 1.754 663 G CA 0.383 45.493 45.100 0.017 0.000 1.225 663 G HN 0.443 nan 8.290 nan 0.000 0.539 664 K N -0.617 119.781 120.400 -0.004 0.000 2.678 664 K HA 0.301 4.621 4.320 0.000 0.000 0.240 664 K C 0.633 177.211 176.600 -0.037 0.000 1.508 664 K CA -0.402 55.876 56.287 -0.015 0.000 0.824 664 K CB 0.325 32.817 32.500 -0.013 0.000 1.893 664 K HN 0.140 nan 8.250 nan 0.000 0.366 665 R N 2.459 122.938 120.500 -0.036 0.000 4.860 665 R HA 0.099 4.439 4.340 0.000 0.000 0.191 665 R C -0.628 175.643 176.300 -0.049 0.000 1.936 665 R CA 0.354 56.426 56.100 -0.048 0.000 1.609 665 R CB 0.057 30.334 30.300 -0.038 0.000 1.392 665 R HN 0.157 nan 8.270 nan 0.000 0.844 666 K N 1.139 121.505 120.400 -0.057 0.000 3.394 666 K HA 0.217 4.537 4.320 0.000 0.000 0.166 666 K C -0.269 176.295 176.600 -0.060 0.000 1.063 666 K CA -0.222 56.038 56.287 -0.046 0.000 0.764 666 K CB 1.269 33.760 32.500 -0.016 0.000 0.870 666 K HN 0.122 nan 8.250 nan 0.000 0.556 667 R N 0.838 121.263 120.500 -0.125 0.000 2.407 667 R HA 0.337 4.677 4.340 0.000 0.000 0.303 667 R C 0.532 176.753 176.300 -0.133 0.000 0.981 667 R CA -0.303 55.677 56.100 -0.200 0.000 0.905 667 R CB 1.390 31.419 30.300 -0.453 0.000 1.099 667 R HN 0.274 nan 8.270 nan 0.000 0.459 668 S N 1.925 117.588 115.700 -0.062 0.000 2.645 668 S HA 0.135 4.605 4.470 0.000 0.000 0.266 668 S C 0.211 174.767 174.600 -0.074 0.000 1.258 668 S CA -0.908 57.273 58.200 -0.032 0.000 0.990 668 S CB 1.025 64.254 63.200 0.048 0.000 0.967 668 S HN 0.505 nan 8.310 nan 0.000 0.556 669 Q N 1.800 121.552 119.800 -0.081 0.000 2.428 669 Q HA 0.166 4.506 4.340 0.000 0.000 0.276 669 Q C -2.059 173.851 176.000 -0.150 0.000 1.059 669 Q CA -1.227 54.511 55.803 -0.109 0.000 0.923 669 Q CB 0.079 28.755 28.738 -0.103 0.000 1.283 669 Q HN 0.528 nan 8.270 nan 0.000 0.447 670 P HA -0.040 nan 4.420 nan 0.000 0.271 670 P C -1.084 175.918 177.300 -0.496 0.000 1.220 670 P CA 0.078 63.032 63.100 -0.244 0.000 0.768 670 P CB 0.792 32.393 31.700 -0.165 0.000 0.848 671 Q N 2.532 121.889 119.800 -0.738 0.000 2.257 671 Q HA 0.268 4.608 4.340 0.000 0.000 0.255 671 Q C 0.451 175.994 176.000 -0.762 0.000 0.920 671 Q CA -0.452 54.784 55.803 -0.944 0.000 0.927 671 Q CB 0.613 28.383 28.738 -1.614 0.000 1.229 671 Q HN 0.528 nan 8.270 nan 0.000 0.433 672 H N 2.059 121.005 119.070 -0.207 0.000 2.732 672 H HA 0.321 4.877 4.556 0.000 0.000 0.351 672 H C -0.652 174.786 175.328 0.184 0.000 1.090 672 H CA 0.324 56.367 56.048 -0.008 0.000 1.431 672 H CB 0.525 30.287 29.762 -0.000 0.000 1.447 672 H HN 0.506 nan 8.280 nan 0.000 0.582 673 F N 0.922 120.989 119.950 0.194 0.000 2.654 673 F HA 0.209 4.736 4.527 0.000 0.000 0.314 673 F C -0.849 174.995 175.800 0.072 0.000 1.116 673 F CA -0.550 57.552 58.000 0.169 0.000 1.017 673 F CB 1.694 40.881 39.000 0.312 0.000 1.285 673 F HN 0.561 nan 8.300 nan 0.000 0.448 674 T N 1.419 115.798 114.554 -0.293 0.000 2.912 674 T HA 0.620 4.970 4.350 0.000 0.000 0.288 674 T C -1.659 172.892 174.700 -0.249 0.000 1.030 674 T CA -0.518 61.516 62.100 -0.110 0.000 1.020 674 T CB 1.685 70.531 68.868 -0.037 0.000 1.056 674 T HN 0.434 nan 8.240 nan 0.000 0.480 675 Y N 1.003 121.296 120.300 -0.010 0.000 2.328 675 Y HA 0.390 4.940 4.550 0.000 0.000 0.336 675 Y C 0.743 176.627 175.900 -0.027 0.000 0.960 675 Y CA -0.797 57.244 58.100 -0.098 0.000 1.134 675 Y CB 1.178 39.460 38.460 -0.297 0.000 1.166 675 Y HN 0.764 nan 8.280 nan 0.000 0.464 676 H N 4.621 123.730 119.070 0.065 0.000 2.525 676 H HA 0.241 4.797 4.556 0.000 0.000 0.339 676 H C -2.098 173.208 175.328 -0.038 0.000 1.109 676 H CA -2.261 53.785 56.048 -0.005 0.000 1.352 676 H CB 0.995 30.750 29.762 -0.012 0.000 1.461 676 H HN 0.400 nan 8.280 nan 0.000 0.533 677 P HA -0.084 nan 4.420 nan 0.000 0.272 677 P C 0.624 177.895 177.300 -0.049 0.000 1.223 677 P CA -0.088 62.992 63.100 -0.033 0.000 0.784 677 P CB 1.128 32.806 31.700 -0.036 0.000 0.923 678 V N 0.000 119.834 119.914 -0.134 0.000 2.409 678 V HA 0.000 4.120 4.120 0.000 0.000 0.244 678 V CA 0.000 62.217 62.300 -0.138 0.000 1.235 678 V CB 0.000 31.698 31.823 -0.209 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556