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_D 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 0.000 176.447 176.519 -0.120 0.000 1.175 399 W CA 0.000 57.228 57.345 -0.195 0.000 1.226 399 W CB 0.000 29.415 29.460 -0.075 0.000 1.126 400 P HA 0.004 nan 4.420 nan 0.000 0.223 400 P C 0.758 178.120 177.300 0.104 0.000 1.151 400 P CA 1.064 64.253 63.100 0.150 0.000 0.787 400 P CB 0.447 32.216 31.700 0.115 0.000 0.788 401 L N 0.150 121.410 121.223 0.062 0.000 2.456 401 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 401 L C 0.827 177.637 176.870 -0.101 0.000 1.189 401 L CA -0.297 54.481 54.840 -0.103 0.000 0.846 401 L CB 0.214 42.072 42.059 -0.334 0.000 1.111 401 L HN 0.022 nan 8.230 nan 0.000 0.475 402 S N 1.508 117.167 115.700 -0.069 0.000 2.554 402 S HA 0.665 5.135 4.470 -0.000 0.000 0.278 402 S C -0.188 174.371 174.600 -0.069 0.000 1.242 402 S CA -0.784 57.393 58.200 -0.039 0.000 1.051 402 S CB 1.988 65.179 63.200 -0.015 0.000 0.986 402 S HN 0.584 nan 8.310 nan 0.000 0.502 403 S N 1.021 116.694 115.700 -0.045 0.000 2.921 403 S HA 0.645 5.115 4.470 -0.000 0.000 0.315 403 S C -0.039 174.548 174.600 -0.020 0.000 1.087 403 S CA -0.732 57.440 58.200 -0.047 0.000 0.877 403 S CB 1.645 64.815 63.200 -0.051 0.000 1.340 403 S HN 0.929 nan 8.310 nan 0.000 0.622 404 Q N -0.691 119.101 119.800 -0.013 0.000 1.541 404 Q HA 0.370 4.710 4.340 -0.000 0.000 0.162 404 Q C -1.509 174.493 176.000 0.004 0.000 0.396 404 Q CA -0.146 55.654 55.803 -0.004 0.000 0.696 404 Q CB 0.382 29.116 28.738 -0.008 0.000 0.765 404 Q HN 0.592 nan 8.270 nan 0.000 0.145 405 S N 0.837 116.541 115.700 0.007 0.000 2.777 405 S HA 0.333 4.803 4.470 -0.000 0.000 0.140 405 S C 0.014 174.625 174.600 0.018 0.000 1.233 405 S CA -0.210 58.003 58.200 0.022 0.000 1.157 405 S CB 0.888 64.099 63.200 0.018 0.000 1.600 405 S HN 0.748 nan 8.310 nan 0.000 0.432 406 G N 3.238 112.043 108.800 0.009 0.000 2.203 406 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.178 406 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.178 406 G C 1.526 176.389 174.900 -0.062 0.000 1.480 406 G CA 1.286 46.368 45.100 -0.029 0.000 0.966 406 G HN 0.914 nan 8.290 nan 0.000 0.424 407 S N -1.508 114.090 115.700 -0.170 0.000 2.470 407 S HA 0.184 4.654 4.470 -0.000 0.000 0.225 407 S C 1.489 175.979 174.600 -0.184 0.000 1.006 407 S CA 0.800 58.859 58.200 -0.236 0.000 0.934 407 S CB -0.230 62.737 63.200 -0.389 0.000 0.778 407 S HN 0.442 nan 8.310 nan 0.000 0.517 408 Y N 1.428 121.755 120.300 0.045 0.000 3.197 408 Y HA 0.706 5.256 4.550 -0.000 0.000 0.390 408 Y C 0.605 176.535 175.900 0.050 0.000 1.059 408 Y CA -1.096 57.042 58.100 0.063 0.000 1.483 408 Y CB -0.250 38.258 38.460 0.080 0.000 1.308 408 Y HN 0.360 nan 8.280 nan 0.000 0.757 409 E N -0.260 120.094 120.200 0.257 0.000 3.546 409 E HA 0.266 4.616 4.350 -0.000 0.000 0.348 409 E C -2.486 174.110 176.600 -0.007 0.000 1.092 409 E CA -0.434 56.024 56.400 0.097 0.000 0.878 409 E CB 0.532 30.283 29.700 0.085 0.000 1.210 409 E HN 0.331 nan 8.360 nan 0.000 0.497 410 L N 4.738 125.935 121.223 -0.043 0.000 2.295 410 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 410 L C -0.865 175.926 176.870 -0.132 0.000 1.018 410 L CA -0.116 54.662 54.840 -0.103 0.000 0.841 410 L CB 1.035 43.062 42.059 -0.053 0.000 1.218 410 L HN 0.561 nan 8.230 nan 0.000 0.424 411 R N 4.705 125.065 120.500 -0.233 0.000 2.711 411 R HA 0.586 4.925 4.340 -0.000 0.000 0.284 411 R C -1.042 175.154 176.300 -0.174 0.000 0.968 411 R CA -0.925 55.060 56.100 -0.191 0.000 0.924 411 R CB 1.343 31.495 30.300 -0.248 0.000 1.162 411 R HN 0.541 nan 8.270 nan 0.000 0.465 412 I N 4.541 125.049 120.570 -0.103 0.000 2.291 412 I HA 0.073 4.243 4.170 -0.000 0.000 0.292 412 I C 0.983 177.057 176.117 -0.072 0.000 1.064 412 I CA 0.170 61.411 61.300 -0.098 0.000 1.269 412 I CB 1.222 39.214 38.000 -0.014 0.000 1.418 412 I HN 0.719 nan 8.210 nan 0.000 0.485 413 E N 4.504 124.654 120.200 -0.084 0.000 2.216 413 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 413 E C 0.048 176.636 176.600 -0.020 0.000 0.988 413 E CA 0.760 57.138 56.400 -0.037 0.000 0.834 413 E CB 0.605 30.292 29.700 -0.022 0.000 0.772 413 E HN 0.340 nan 8.360 nan 0.000 0.479 414 V N 2.861 122.758 119.914 -0.028 0.000 2.532 414 V HA 0.102 4.222 4.120 -0.000 0.000 0.294 414 V C -0.231 175.867 176.094 0.007 0.000 1.036 414 V CA -0.774 61.522 62.300 -0.007 0.000 0.876 414 V CB 1.961 33.783 31.823 -0.002 0.000 1.012 414 V HN -0.025 nan 8.190 nan 0.000 0.432 415 Q N 5.862 125.673 119.800 0.017 0.000 2.394 415 Q HA 0.336 4.676 4.340 -0.000 0.000 0.248 415 Q C -2.266 173.757 176.000 0.038 0.000 0.992 415 Q CA -1.393 54.429 55.803 0.032 0.000 0.888 415 Q CB 1.318 30.070 28.738 0.025 0.000 1.257 415 Q HN 0.431 nan 8.270 nan 0.000 0.462 416 P HA 0.152 nan 4.420 nan 0.000 0.281 416 P C -0.539 176.787 177.300 0.043 0.000 1.249 416 P CA -0.424 62.705 63.100 0.048 0.000 0.810 416 P CB 1.076 32.802 31.700 0.043 0.000 1.008 417 K N 2.223 122.659 120.400 0.060 0.000 2.494 417 K HA -0.032 4.288 4.320 -0.000 0.000 0.273 417 K C -1.619 175.030 176.600 0.080 0.000 0.970 417 K CA -0.683 55.651 56.287 0.079 0.000 0.963 417 K CB -0.595 31.968 32.500 0.106 0.000 0.913 417 K HN 0.324 nan 8.250 nan 0.000 0.502 418 P HA -0.074 nan 4.420 nan 0.000 0.221 418 P C -0.469 176.793 177.300 -0.063 0.000 1.150 418 P CA 1.343 64.464 63.100 0.034 0.000 0.800 418 P CB 0.231 31.990 31.700 0.098 0.000 0.787 419 H N -2.847 116.248 119.070 0.043 0.000 2.670 419 H HA 0.609 5.165 4.556 -0.000 0.000 0.361 419 H C -0.520 174.878 175.328 0.116 0.000 1.169 419 H CA -0.534 55.546 56.048 0.054 0.000 1.198 419 H CB 1.066 30.848 29.762 0.033 0.000 1.700 419 H HN -0.079 nan 8.280 nan 0.000 0.542 420 H N 0.016 119.154 119.070 0.113 0.000 3.726 420 H HA 0.137 4.693 4.556 -0.000 0.000 0.461 420 H C -0.958 174.407 175.328 0.061 0.000 1.716 420 H CA -0.567 55.523 56.048 0.070 0.000 1.671 420 H CB 0.380 30.161 29.762 0.032 0.000 2.489 420 H HN 0.602 nan 8.280 nan 0.000 0.539 421 R N 3.363 123.788 120.500 -0.126 0.000 2.488 421 R HA 0.334 4.674 4.340 -0.000 0.000 0.317 421 R C -0.252 176.060 176.300 0.019 0.000 0.941 421 R CA 0.697 56.783 56.100 -0.022 0.000 1.076 421 R CB 0.112 30.397 30.300 -0.024 0.000 0.917 421 R HN 0.536 nan 8.270 nan 0.000 0.407 422 A N 4.680 127.595 122.820 0.158 0.000 2.272 422 A HA 0.301 4.621 4.320 -0.000 0.000 0.275 422 A C -0.459 177.202 177.584 0.128 0.000 1.096 422 A CA -0.485 51.659 52.037 0.177 0.000 0.822 422 A CB 0.402 19.506 19.000 0.174 0.000 1.088 422 A HN 0.975 nan 8.150 nan 0.000 0.495 423 H N -1.640 117.445 119.070 0.024 0.000 2.731 423 H HA 0.648 5.204 4.556 -0.000 0.000 0.368 423 H C -1.777 173.515 175.328 -0.061 0.000 1.168 423 H CA -0.613 55.463 56.048 0.047 0.000 1.181 423 H CB 0.604 30.377 29.762 0.018 0.000 1.743 423 H HN 0.510 nan 8.280 nan 0.000 0.547 424 Y N 0.300 120.664 120.300 0.108 0.000 2.432 424 Y HA 0.125 4.675 4.550 -0.000 0.000 0.322 424 Y C 1.860 177.838 175.900 0.131 0.000 1.246 424 Y CA -0.671 57.459 58.100 0.051 0.000 1.268 424 Y CB 0.976 39.459 38.460 0.037 0.000 1.276 424 Y HN 0.682 nan 8.280 nan 0.000 0.499 425 E N -0.446 119.887 120.200 0.222 0.000 2.268 425 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 425 E C 1.278 177.986 176.600 0.181 0.000 0.995 425 E CA 1.471 57.987 56.400 0.193 0.000 0.836 425 E CB -0.113 29.667 29.700 0.133 0.000 0.763 425 E HN 0.659 nan 8.360 nan 0.000 0.491 426 T N 0.761 115.431 114.554 0.194 0.000 3.023 426 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 426 T C 0.596 175.363 174.700 0.111 0.000 1.093 426 T CA 0.762 62.937 62.100 0.125 0.000 1.129 426 T CB 0.077 68.995 68.868 0.082 0.000 0.899 426 T HN 0.185 nan 8.240 nan 0.000 0.491 427 E N -0.413 119.886 120.200 0.165 0.000 2.405 427 E HA 0.584 4.934 4.350 -0.000 0.000 0.249 427 E C 0.049 176.702 176.600 0.088 0.000 1.028 427 E CA -1.001 55.470 56.400 0.119 0.000 0.897 427 E CB 1.040 30.834 29.700 0.157 0.000 1.262 427 E HN 0.219 nan 8.360 nan 0.000 0.442 428 G N 0.000 108.805 108.800 0.007 0.000 2.417 428 G HA2 0.298 4.258 3.960 -0.000 0.000 0.334 428 G HA3 0.298 4.258 3.960 -0.000 0.000 0.334 428 G C -0.290 174.439 174.900 -0.284 0.000 1.150 428 G CA -0.538 44.518 45.100 -0.074 0.000 0.923 428 G HN 0.339 nan 8.290 nan 0.000 0.485 429 S N -0.079 115.317 115.700 -0.507 0.000 2.806 429 S HA -0.126 4.344 4.470 -0.000 0.000 0.334 429 S C 1.170 175.388 174.600 -0.637 0.000 1.226 429 S CA 0.332 57.932 58.200 -0.999 0.000 1.017 429 S CB 0.217 63.101 63.200 -0.527 0.000 0.712 429 S HN 0.595 nan 8.310 nan 0.000 0.491 430 R N 2.726 122.850 120.500 -0.626 0.000 2.466 430 R HA 0.245 4.585 4.340 -0.000 0.000 0.279 430 R C 1.118 177.390 176.300 -0.047 0.000 0.976 430 R CA 0.604 56.620 56.100 -0.140 0.000 1.081 430 R CB -0.291 30.048 30.300 0.066 0.000 1.215 430 R HN 1.053 nan 8.270 nan 0.000 0.546 431 G N 0.367 109.132 108.800 -0.059 0.000 2.690 431 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 431 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 431 G C -0.499 174.527 174.900 0.210 0.000 1.277 431 G CA -0.513 44.624 45.100 0.060 0.000 0.799 431 G HN 0.329 nan 8.290 nan 0.000 0.613 432 A N 0.125 123.056 122.820 0.184 0.000 2.366 432 A HA 0.655 4.975 4.320 -0.000 0.000 0.249 432 A C 1.029 178.769 177.584 0.259 0.000 1.084 432 A CA 0.374 52.519 52.037 0.179 0.000 0.794 432 A CB 0.562 19.621 19.000 0.097 0.000 1.034 432 A HN 2.019 nan 8.150 nan 0.000 0.491 433 V N 2.777 122.717 119.914 0.043 0.000 2.485 433 V HA 0.061 4.181 4.120 -0.000 0.000 0.287 433 V C 0.608 176.816 176.094 0.190 0.000 1.022 433 V CA 0.546 62.802 62.300 -0.073 0.000 1.067 433 V CB -0.271 31.444 31.823 -0.180 0.000 0.967 433 V HN 0.838 nan 8.190 nan 0.000 0.479 434 K N 3.287 123.818 120.400 0.218 0.000 2.123 434 K HA 0.814 5.134 4.320 -0.000 0.000 0.248 434 K C -0.108 176.519 176.600 0.045 0.000 0.969 434 K CA -0.567 55.781 56.287 0.102 0.000 0.882 434 K CB 1.861 34.382 32.500 0.034 0.000 1.080 434 K HN 0.737 nan 8.250 nan 0.000 0.441 435 A N 1.830 124.625 122.820 -0.041 0.000 2.306 435 A HA 0.370 4.690 4.320 -0.000 0.000 0.330 435 A C -1.740 175.830 177.584 -0.022 0.000 1.146 435 A CA -1.625 50.404 52.037 -0.012 0.000 0.827 435 A CB 0.268 19.259 19.000 -0.015 0.000 1.178 435 A HN 0.529 nan 8.150 nan 0.000 0.490 436 P HA -0.204 nan 4.420 nan 0.000 0.217 436 P C 1.288 178.579 177.300 -0.014 0.000 1.148 436 P CA 2.191 65.292 63.100 0.002 0.000 0.828 436 P CB -0.370 31.339 31.700 0.015 0.000 0.783 437 T N -4.703 109.838 114.554 -0.021 0.000 3.155 437 T HA 0.163 4.513 4.350 -0.000 0.000 0.264 437 T C 1.606 176.279 174.700 -0.044 0.000 1.160 437 T CA 0.990 63.074 62.100 -0.026 0.000 1.075 437 T CB -1.201 67.654 68.868 -0.021 0.000 0.921 437 T HN 0.313 nan 8.240 nan 0.000 0.533 438 G N -0.303 108.457 108.800 -0.066 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 0.654 175.452 174.900 -0.169 0.000 0.984 438 G CA -0.033 45.013 45.100 -0.090 0.000 0.633 438 G HN 0.999 nan 8.290 nan 0.000 0.525 439 G N -1.006 107.685 108.800 -0.181 0.000 3.411 439 G HA2 0.591 4.551 3.960 -0.000 0.000 0.186 439 G HA3 0.591 4.551 3.960 -0.000 0.000 0.186 439 G C -0.090 174.448 174.900 -0.604 0.000 1.766 439 G CA 0.232 45.170 45.100 -0.270 0.000 0.971 439 G HN 0.562 nan 8.290 nan 0.000 0.590 440 H N -0.545 118.535 119.070 0.017 0.000 3.008 440 H HA 0.343 4.899 4.556 -0.000 0.000 0.354 440 H C -2.475 172.859 175.328 0.011 0.000 1.252 440 H CA -1.024 55.036 56.048 0.021 0.000 1.117 440 H CB 1.941 31.714 29.762 0.019 0.000 1.857 440 H HN 0.249 nan 8.280 nan 0.000 0.547 441 P HA 0.098 nan 4.420 nan 0.000 0.272 441 P C -0.506 176.800 177.300 0.010 0.000 1.223 441 P CA -0.230 62.911 63.100 0.070 0.000 0.784 441 P CB 1.167 32.931 31.700 0.107 0.000 0.923 442 V N 2.941 122.824 119.914 -0.052 0.000 2.577 442 V HA 0.267 4.387 4.120 -0.000 0.000 0.303 442 V C 0.256 176.226 176.094 -0.206 0.000 1.042 442 V CA -0.751 61.484 62.300 -0.108 0.000 0.872 442 V CB 2.164 33.956 31.823 -0.051 0.000 0.998 442 V HN 0.278 nan 8.190 nan 0.000 0.423 443 V N 4.488 124.210 119.914 -0.321 0.000 2.483 443 V HA 0.610 4.730 4.120 -0.000 0.000 0.295 443 V C -0.300 175.644 176.094 -0.250 0.000 1.035 443 V CA -0.378 61.679 62.300 -0.405 0.000 0.896 443 V CB 1.735 33.110 31.823 -0.746 0.000 0.986 443 V HN 0.969 nan 8.190 nan 0.000 0.447 444 Q N 3.191 122.858 119.800 -0.220 0.000 2.315 444 Q HA 0.565 4.905 4.340 -0.000 0.000 0.273 444 Q C -1.929 173.950 176.000 -0.202 0.000 1.053 444 Q CA -0.640 55.070 55.803 -0.154 0.000 0.817 444 Q CB 2.581 31.280 28.738 -0.065 0.000 1.326 444 Q HN 0.751 nan 8.270 nan 0.000 0.423 445 L N 4.856 126.015 121.223 -0.107 0.000 2.272 445 L HA 0.396 4.736 4.340 -0.000 0.000 0.289 445 L C 0.108 177.020 176.870 0.069 0.000 1.032 445 L CA -0.136 54.650 54.840 -0.090 0.000 0.810 445 L CB 0.812 42.795 42.059 -0.127 0.000 1.205 445 L HN 0.955 nan 8.230 nan 0.000 0.422 446 H N 3.030 122.098 119.070 -0.002 0.000 2.284 446 H HA 0.010 4.566 4.556 -0.000 0.000 0.314 446 H C 1.665 177.013 175.328 0.033 0.000 1.058 446 H CA 0.667 56.727 56.048 0.021 0.000 1.394 446 H CB 0.281 30.064 29.762 0.035 0.000 1.431 446 H HN 0.865 nan 8.280 nan 0.000 0.537 447 G N 0.119 109.049 108.800 0.217 0.000 2.564 447 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 447 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 447 G C 0.111 174.989 174.900 -0.036 0.000 1.124 447 G CA 0.115 45.327 45.100 0.187 0.000 0.764 447 G HN 0.253 nan 8.290 nan 0.000 0.550 448 Y N 1.046 121.163 120.300 -0.304 0.000 2.496 448 Y HA 0.263 4.813 4.550 -0.000 0.000 0.334 448 Y C 1.290 177.106 175.900 -0.140 0.000 1.080 448 Y CA -0.380 57.519 58.100 -0.335 0.000 1.355 448 Y CB 0.846 39.135 38.460 -0.285 0.000 1.193 448 Y HN -0.050 nan 8.280 nan 0.000 0.523 449 M N 1.706 121.019 119.600 -0.479 0.000 2.638 449 M HA 0.088 4.568 4.480 -0.000 0.000 0.256 449 M C 0.513 176.532 176.300 -0.468 0.000 1.282 449 M CA 0.338 55.437 55.300 -0.335 0.000 1.155 449 M CB -0.342 32.150 32.600 -0.180 0.000 1.345 449 M HN 0.512 nan 8.290 nan 0.000 0.523 450 E N 2.080 121.791 120.200 -0.816 0.000 2.461 450 E HA -0.081 4.269 4.350 -0.000 0.000 0.263 450 E C 0.276 176.662 176.600 -0.358 0.000 1.143 450 E CA 0.363 56.417 56.400 -0.577 0.000 0.994 450 E CB 0.434 29.780 29.700 -0.589 0.000 0.973 450 E HN 0.106 nan 8.360 nan 0.000 0.457 451 N N 1.961 120.585 118.700 -0.126 0.000 3.040 451 N HA 0.044 4.784 4.740 -0.000 0.000 0.305 451 N C -1.053 174.492 175.510 0.059 0.000 1.611 451 N CA 0.035 53.078 53.050 -0.013 0.000 1.049 451 N CB 0.049 38.526 38.487 -0.017 0.000 1.342 451 N HN 0.253 nan 8.380 nan 0.000 0.497 452 K N 1.335 121.834 120.400 0.164 0.000 2.513 452 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 452 K C -2.926 173.794 176.600 0.200 0.000 0.939 452 K CA -1.646 54.744 56.287 0.171 0.000 0.793 452 K CB 2.537 35.144 32.500 0.178 0.000 1.241 452 K HN 0.068 nan 8.250 nan 0.000 0.431 453 P HA 0.165 nan 4.420 nan 0.000 0.286 453 P C -0.733 176.556 177.300 -0.018 0.000 1.269 453 P CA -0.607 62.512 63.100 0.033 0.000 0.787 453 P CB 0.851 32.567 31.700 0.027 0.000 0.920 454 L N 2.552 123.714 121.223 -0.102 0.000 2.416 454 L HA 0.628 4.968 4.340 -0.000 0.000 0.263 454 L C 1.275 178.108 176.870 -0.060 0.000 1.065 454 L CA -0.439 54.334 54.840 -0.112 0.000 0.798 454 L CB 0.449 42.363 42.059 -0.241 0.000 1.267 454 L HN 0.488 nan 8.230 nan 0.000 0.467 455 G N 0.938 109.722 108.800 -0.027 0.000 2.522 455 G HA2 0.467 4.426 3.960 -0.000 0.000 0.318 455 G HA3 0.467 4.426 3.960 -0.000 0.000 0.318 455 G C -0.971 173.929 174.900 -0.001 0.000 1.192 455 G CA -0.298 44.802 45.100 0.001 0.000 0.988 455 G HN 0.382 nan 8.290 nan 0.000 0.480 456 L N 2.108 123.327 121.223 -0.007 0.000 2.410 456 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 456 L C 0.289 177.204 176.870 0.075 0.000 1.152 456 L CA 0.105 54.951 54.840 0.009 0.000 0.855 456 L CB 0.679 42.731 42.059 -0.012 0.000 1.129 456 L HN 0.498 nan 8.230 nan 0.000 0.463 457 Q N 6.073 125.933 119.800 0.101 0.000 2.282 457 Q HA 0.569 4.909 4.340 -0.000 0.000 0.260 457 Q C -1.157 174.965 176.000 0.202 0.000 0.964 457 Q CA -0.540 55.355 55.803 0.152 0.000 0.880 457 Q CB 2.451 31.286 28.738 0.161 0.000 1.286 457 Q HN 0.616 nan 8.270 nan 0.000 0.445 458 I N 3.445 124.123 120.570 0.181 0.000 2.466 458 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 458 I C -0.827 175.343 176.117 0.089 0.000 1.026 458 I CA -0.874 60.459 61.300 0.055 0.000 1.078 458 I CB 0.971 39.034 38.000 0.105 0.000 1.249 458 I HN 0.549 nan 8.210 nan 0.000 0.429 459 F N 5.665 125.540 119.950 -0.126 0.000 2.645 459 F HA 0.670 5.197 4.527 -0.000 0.000 0.310 459 F C -1.484 174.242 175.800 -0.123 0.000 1.102 459 F CA -1.214 56.738 58.000 -0.081 0.000 0.952 459 F CB 1.054 40.036 39.000 -0.030 0.000 1.326 459 F HN 0.013 nan 8.300 nan 0.000 0.456 460 I N 2.522 123.154 120.570 0.103 0.000 2.352 460 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 460 I C 0.577 176.795 176.117 0.169 0.000 1.036 460 I CA -0.101 61.196 61.300 -0.004 0.000 1.336 460 I CB 0.400 38.419 38.000 0.033 0.000 1.407 460 I HN 0.923 nan 8.210 nan 0.000 0.497 461 G N 4.214 113.023 108.800 0.015 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 -0.369 174.623 174.900 0.152 0.000 1.305 461 G CA -0.444 44.752 45.100 0.159 0.000 1.005 461 G HN 0.568 nan 8.290 nan 0.000 0.496 462 T N -2.412 112.219 114.554 0.129 0.000 2.898 462 T HA 0.507 4.857 4.350 -0.000 0.000 0.301 462 T C 1.064 175.795 174.700 0.052 0.000 1.049 462 T CA 0.530 62.683 62.100 0.088 0.000 1.095 462 T CB 1.646 70.503 68.868 -0.018 0.000 0.976 462 T HN 1.003 nan 8.240 nan 0.000 0.539 463 A N 2.309 125.163 122.820 0.057 0.000 1.970 463 A HA 0.274 4.594 4.320 -0.000 0.000 0.204 463 A C 1.154 178.745 177.584 0.012 0.000 1.325 463 A CA 0.013 52.059 52.037 0.016 0.000 0.767 463 A CB -0.096 18.907 19.000 0.003 0.000 0.949 463 A HN 0.839 nan 8.150 nan 0.000 0.481 464 D N 0.178 120.592 120.400 0.023 0.000 2.376 464 D HA 0.277 4.917 4.640 -0.000 0.000 0.281 464 D C 0.550 176.857 176.300 0.011 0.000 1.215 464 D CA 0.488 54.498 54.000 0.017 0.000 1.062 464 D CB -0.297 40.519 40.800 0.026 0.000 1.124 464 D HN 0.620 nan 8.370 nan 0.000 0.550 465 E N -0.541 119.665 120.200 0.010 0.000 3.900 465 E HA -0.350 4.000 4.350 -0.000 0.000 0.233 465 E C -0.227 176.376 176.600 0.005 0.000 1.517 465 E CA 0.562 56.966 56.400 0.007 0.000 2.421 465 E CB -0.275 29.426 29.700 0.002 0.000 2.116 465 E HN 0.292 nan 8.360 nan 0.000 0.445 466 R N 0.288 120.790 120.500 0.005 0.000 3.124 466 R HA 0.469 4.809 4.340 -0.000 0.000 0.212 466 R C -1.506 174.798 176.300 0.007 0.000 1.677 466 R CA 0.175 56.278 56.100 0.006 0.000 1.186 466 R CB 0.011 30.314 30.300 0.005 0.000 1.571 466 R HN 0.572 nan 8.270 nan 0.000 0.583 467 I N 3.439 124.016 120.570 0.011 0.000 2.788 467 I HA 0.070 4.240 4.170 -0.000 0.000 0.310 467 I C -0.334 175.800 176.117 0.029 0.000 1.591 467 I CA -0.836 60.474 61.300 0.016 0.000 0.773 467 I CB 1.090 39.097 38.000 0.013 0.000 2.033 467 I HN 0.225 nan 8.210 nan 0.000 0.575 468 L N 4.545 125.787 121.223 0.032 0.000 3.176 468 L HA -0.164 4.175 4.340 -0.000 0.000 0.334 468 L C 0.224 177.153 176.870 0.099 0.000 1.074 468 L CA 1.908 56.780 54.840 0.053 0.000 0.865 468 L CB -0.776 41.310 42.059 0.045 0.000 1.320 468 L HN 0.703 nan 8.230 nan 0.000 0.553 469 K N 4.935 125.402 120.400 0.113 0.000 2.533 469 K HA 0.707 5.027 4.320 -0.000 0.000 0.272 469 K C -2.892 173.826 176.600 0.197 0.000 0.985 469 K CA -2.092 54.281 56.287 0.142 0.000 0.876 469 K CB 1.221 33.756 32.500 0.059 0.000 1.452 469 K HN 0.099 nan 8.250 nan 0.000 0.439 470 P HA -0.133 nan 4.420 nan 0.000 0.261 470 P C -1.025 176.366 177.300 0.151 0.000 1.173 470 P CA 0.312 63.529 63.100 0.195 0.000 0.760 470 P CB 0.183 31.868 31.700 -0.025 0.000 0.783 471 H N 3.178 122.320 119.070 0.119 0.000 2.646 471 H HA 0.232 4.788 4.556 -0.000 0.000 0.325 471 H C 1.088 176.404 175.328 -0.020 0.000 1.075 471 H CA -0.007 56.097 56.048 0.093 0.000 1.421 471 H CB 1.090 30.970 29.762 0.198 0.000 1.461 471 H HN 0.435 nan 8.280 nan 0.000 0.525 472 A N 4.662 127.461 122.820 -0.034 0.000 2.119 472 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 472 A C 0.901 178.206 177.584 -0.464 0.000 1.153 472 A CA 0.541 52.349 52.037 -0.382 0.000 0.692 472 A CB -0.218 18.322 19.000 -0.767 0.000 0.799 472 A HN 0.534 nan 8.150 nan 0.000 0.458 473 F N -2.434 117.705 119.950 0.315 0.000 2.654 473 F HA 0.412 4.939 4.527 -0.000 0.000 0.303 473 F C -0.464 175.009 175.800 -0.545 0.000 1.099 473 F CA -0.543 57.390 58.000 -0.111 0.000 1.270 473 F CB -0.034 38.893 39.000 -0.122 0.000 1.024 473 F HN 0.079 nan 8.300 nan 0.000 0.548 474 Y N -0.026 120.265 120.300 -0.016 0.000 2.534 474 Y HA 0.602 5.152 4.550 -0.000 0.000 0.345 474 Y C -0.432 175.443 175.900 -0.042 0.000 1.031 474 Y CA -1.352 56.681 58.100 -0.113 0.000 1.022 474 Y CB 1.778 40.080 38.460 -0.263 0.000 1.292 474 Y HN -0.207 nan 8.280 nan 0.000 0.459 475 Q N 1.956 121.830 119.800 0.124 0.000 2.331 475 Q HA 0.464 4.804 4.340 -0.000 0.000 0.272 475 Q C -0.767 175.291 176.000 0.095 0.000 1.062 475 Q CA -0.984 54.874 55.803 0.091 0.000 0.806 475 Q CB 3.067 31.834 28.738 0.048 0.000 1.312 475 Q HN 0.691 nan 8.270 nan 0.000 0.431 476 V N -0.092 119.878 119.914 0.094 0.000 2.999 476 V HA 0.210 4.330 4.120 -0.000 0.000 0.307 476 V C -0.125 176.051 176.094 0.138 0.000 1.084 476 V CA 0.052 62.408 62.300 0.094 0.000 1.155 476 V CB 0.758 32.629 31.823 0.080 0.000 0.975 476 V HN 0.760 nan 8.190 nan 0.000 0.490 477 H N 4.593 123.710 119.070 0.080 0.000 2.505 477 H HA 0.538 5.094 4.556 -0.000 0.000 0.338 477 H C -0.483 174.912 175.328 0.112 0.000 1.057 477 H CA -1.011 55.111 56.048 0.125 0.000 1.202 477 H CB 1.550 31.443 29.762 0.219 0.000 1.466 477 H HN 0.914 nan 8.280 nan 0.000 0.499 478 R N 4.452 124.920 120.500 -0.054 0.000 2.351 478 R HA 0.169 4.509 4.340 -0.000 0.000 0.321 478 R C 0.058 176.345 176.300 -0.022 0.000 1.182 478 R CA -0.738 55.381 56.100 0.032 0.000 1.011 478 R CB -1.841 28.586 30.300 0.211 0.000 1.048 478 R HN 0.428 nan 8.270 nan 0.000 0.490 479 I N -0.839 119.751 120.570 0.034 0.000 2.556 479 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 479 I C 0.206 176.202 176.117 -0.202 0.000 1.114 479 I CA -0.203 61.104 61.300 0.012 0.000 1.418 479 I CB 1.017 39.031 38.000 0.024 0.000 1.394 479 I HN 0.617 nan 8.210 nan 0.000 0.552 480 T N 2.653 117.113 114.554 -0.156 0.000 3.855 480 T HA 0.447 4.797 4.350 -0.000 0.000 0.306 480 T C 0.697 175.327 174.700 -0.118 0.000 1.575 480 T CA -0.397 61.579 62.100 -0.205 0.000 1.214 480 T CB -0.784 68.018 68.868 -0.110 0.000 1.262 480 T HN 0.999 nan 8.240 nan 0.000 0.883 481 G N 1.932 110.657 108.800 -0.125 0.000 2.734 481 G HA2 0.100 4.060 3.960 -0.000 0.000 0.287 481 G HA3 0.100 4.060 3.960 -0.000 0.000 0.287 481 G C 0.934 175.801 174.900 -0.056 0.000 0.728 481 G CA -0.705 44.351 45.100 -0.074 0.000 1.999 481 G HN 0.644 nan 8.290 nan 0.000 0.535 482 K N 0.700 121.076 120.400 -0.040 0.000 2.242 482 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 482 K C 1.767 178.357 176.600 -0.016 0.000 1.045 482 K CA 2.058 58.331 56.287 -0.023 0.000 0.930 482 K CB 0.146 32.638 32.500 -0.013 0.000 0.726 482 K HN 0.529 nan 8.250 nan 0.000 0.462 483 T N -1.611 112.933 114.554 -0.017 0.000 3.467 483 T HA 0.013 4.362 4.350 -0.000 0.000 0.258 483 T C 1.653 176.346 174.700 -0.011 0.000 0.999 483 T CA 0.075 62.169 62.100 -0.009 0.000 1.148 483 T CB -0.201 68.665 68.868 -0.002 0.000 1.186 483 T HN -0.165 nan 8.240 nan 0.000 0.401 484 V N 2.366 122.275 119.914 -0.008 0.000 2.527 484 V HA -0.139 3.981 4.120 -0.000 0.000 0.255 484 V C 1.597 177.674 176.094 -0.029 0.000 1.081 484 V CA 1.578 63.876 62.300 -0.003 0.000 1.092 484 V CB -1.083 30.746 31.823 0.011 0.000 0.673 484 V HN 0.489 nan 8.190 nan 0.000 0.470 485 T N 0.068 114.592 114.554 -0.049 0.000 2.853 485 T HA 0.076 4.426 4.350 -0.000 0.000 0.298 485 T C 1.119 175.788 174.700 -0.052 0.000 0.978 485 T CA 0.729 62.784 62.100 -0.075 0.000 1.152 485 T CB 0.761 69.575 68.868 -0.090 0.000 0.914 485 T HN 0.499 nan 8.240 nan 0.000 0.539 486 T N 3.749 118.267 114.554 -0.060 0.000 3.023 486 T HA 0.175 4.525 4.350 -0.000 0.000 0.253 486 T C 0.388 175.074 174.700 -0.022 0.000 1.038 486 T CA 0.080 62.160 62.100 -0.033 0.000 0.962 486 T CB 0.448 69.299 68.868 -0.029 0.000 1.018 486 T HN 0.591 nan 8.240 nan 0.000 0.521 487 T N 1.658 116.195 114.554 -0.028 0.000 2.876 487 T HA 0.510 4.860 4.350 -0.000 0.000 0.289 487 T C -0.038 174.683 174.700 0.035 0.000 1.014 487 T CA -0.626 61.475 62.100 0.001 0.000 0.986 487 T CB 1.972 70.838 68.868 -0.004 0.000 1.021 487 T HN -0.049 nan 8.240 nan 0.000 0.458 488 S N 1.662 117.405 115.700 0.071 0.000 2.608 488 S HA 0.586 5.056 4.470 -0.000 0.000 0.261 488 S C -0.676 174.066 174.600 0.238 0.000 1.314 488 S CA -0.566 57.721 58.200 0.145 0.000 0.992 488 S CB 0.118 63.381 63.200 0.105 0.000 0.935 488 S HN 0.748 nan 8.310 nan 0.000 0.564 489 Y N -1.062 119.242 120.300 0.005 0.000 2.689 489 Y HA 0.818 5.368 4.550 -0.000 0.000 0.333 489 Y C -0.972 174.934 175.900 0.009 0.000 1.190 489 Y CA -1.591 56.515 58.100 0.010 0.000 1.063 489 Y CB 0.914 39.379 38.460 0.010 0.000 1.294 489 Y HN 0.700 nan 8.280 nan 0.000 0.466 490 E N 1.259 121.268 120.200 -0.319 0.000 2.375 490 E HA 0.394 4.744 4.350 -0.000 0.000 0.280 490 E C -2.124 174.329 176.600 -0.246 0.000 0.972 490 E CA -0.940 55.219 56.400 -0.402 0.000 0.782 490 E CB 2.457 32.052 29.700 -0.174 0.000 1.229 490 E HN 0.719 nan 8.360 nan 0.000 0.439 491 K N 4.156 124.416 120.400 -0.234 0.000 2.394 491 K HA 0.489 4.809 4.320 -0.000 0.000 0.260 491 K C -0.572 175.983 176.600 -0.076 0.000 0.967 491 K CA -0.338 55.886 56.287 -0.105 0.000 0.855 491 K CB 0.897 33.343 32.500 -0.090 0.000 1.101 491 K HN 0.388 nan 8.250 nan 0.000 0.433 492 I N 2.237 122.780 120.570 -0.044 0.000 3.861 492 I HA 0.523 4.693 4.170 -0.000 0.000 0.262 492 I C 0.158 176.245 176.117 -0.050 0.000 1.269 492 I CA -1.134 60.138 61.300 -0.048 0.000 1.140 492 I CB 1.381 39.358 38.000 -0.038 0.000 1.424 492 I HN 0.353 nan 8.210 nan 0.000 0.527 493 V N -3.025 116.847 119.914 -0.069 0.000 3.157 493 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 493 V C -0.150 175.870 176.094 -0.124 0.000 1.502 493 V CA -0.167 62.084 62.300 -0.083 0.000 0.997 493 V CB 0.875 32.653 31.823 -0.075 0.000 1.053 493 V HN 1.111 nan 8.190 nan 0.000 0.482 494 G N 0.765 109.488 108.800 -0.130 0.000 2.325 494 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.214 494 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.214 494 G C 0.236 175.048 174.900 -0.147 0.000 1.087 494 G CA 0.723 45.721 45.100 -0.169 0.000 0.811 494 G HN 1.834 nan 8.290 nan 0.000 0.486 495 N N -1.621 117.013 118.700 -0.109 0.000 2.924 495 N HA -0.254 4.485 4.740 -0.000 0.000 0.210 495 N C 0.484 175.944 175.510 -0.083 0.000 0.902 495 N CA 2.378 55.374 53.050 -0.091 0.000 1.061 495 N CB -1.130 37.300 38.487 -0.096 0.000 0.985 495 N HN 1.443 nan 8.380 nan 0.000 0.600 496 T N -0.789 113.707 114.554 -0.096 0.000 2.861 496 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 496 T C -0.536 174.130 174.700 -0.056 0.000 1.003 496 T CA -0.858 61.200 62.100 -0.070 0.000 0.977 496 T CB 2.367 71.181 68.868 -0.091 0.000 0.996 496 T HN 0.137 nan 8.240 nan 0.000 0.448 497 K N 1.945 122.339 120.400 -0.011 0.000 2.298 497 K HA 0.544 4.864 4.320 -0.000 0.000 0.280 497 K C -0.705 175.922 176.600 0.046 0.000 1.032 497 K CA -0.658 55.632 56.287 0.006 0.000 0.958 497 K CB 1.130 33.639 32.500 0.016 0.000 0.978 497 K HN 0.460 nan 8.250 nan 0.000 0.472 498 V N 4.521 124.459 119.914 0.040 0.000 2.656 498 V HA 0.344 4.464 4.120 -0.000 0.000 0.307 498 V C -0.256 175.889 176.094 0.083 0.000 1.051 498 V CA -0.970 61.387 62.300 0.095 0.000 0.893 498 V CB 1.691 33.562 31.823 0.079 0.000 0.999 498 V HN 0.629 nan 8.190 nan 0.000 0.426 499 L N 3.440 124.732 121.223 0.115 0.000 2.307 499 L HA 0.592 4.931 4.340 -0.000 0.000 0.282 499 L C 0.039 176.976 176.870 0.111 0.000 1.051 499 L CA -0.199 54.708 54.840 0.112 0.000 0.804 499 L CB 1.692 43.835 42.059 0.139 0.000 1.197 499 L HN 0.751 nan 8.230 nan 0.000 0.431 500 E N 4.181 124.429 120.200 0.080 0.000 2.182 500 E HA 0.410 4.760 4.350 -0.000 0.000 0.258 500 E C -1.240 175.401 176.600 0.068 0.000 0.879 500 E CA -0.781 55.662 56.400 0.072 0.000 0.754 500 E CB 1.393 31.119 29.700 0.044 0.000 1.162 500 E HN 0.454 nan 8.360 nan 0.000 0.419 501 I N 1.978 122.592 120.570 0.074 0.000 2.648 501 I HA 0.650 4.820 4.170 -0.000 0.000 0.304 501 I C -2.611 173.523 176.117 0.029 0.000 1.009 501 I CA -2.863 58.474 61.300 0.061 0.000 1.114 501 I CB 1.335 39.373 38.000 0.062 0.000 1.293 501 I HN 0.228 nan 8.210 nan 0.000 0.449 502 P HA 0.277 nan 4.420 nan 0.000 0.284 502 P C -1.098 176.193 177.300 -0.015 0.000 1.253 502 P CA -0.223 62.878 63.100 0.003 0.000 0.800 502 P CB 1.532 33.238 31.700 0.010 0.000 0.961 503 L N 3.469 124.670 121.223 -0.036 0.000 2.301 503 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 503 L C 0.443 177.290 176.870 -0.038 0.000 1.022 503 L CA -0.285 54.521 54.840 -0.055 0.000 0.854 503 L CB 0.589 42.587 42.059 -0.102 0.000 1.226 503 L HN 0.337 nan 8.230 nan 0.000 0.429 504 E N 5.232 125.426 120.200 -0.010 0.000 2.191 504 E HA 0.262 4.612 4.350 -0.000 0.000 0.274 504 E C -1.689 174.931 176.600 0.033 0.000 0.948 504 E CA -1.827 54.583 56.400 0.016 0.000 0.802 504 E CB 1.653 31.363 29.700 0.017 0.000 1.137 504 E HN 0.329 nan 8.360 nan 0.000 0.397 505 P HA -0.158 nan 4.420 nan 0.000 0.222 505 P C 0.492 177.814 177.300 0.037 0.000 1.147 505 P CA 0.999 64.141 63.100 0.070 0.000 0.790 505 P CB 0.364 32.116 31.700 0.086 0.000 0.780 506 K N 0.849 121.266 120.400 0.028 0.000 2.113 506 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 506 K C 1.249 177.857 176.600 0.015 0.000 1.047 506 K CA 1.540 57.838 56.287 0.018 0.000 0.928 506 K CB -1.107 31.402 32.500 0.016 0.000 0.716 506 K HN 0.269 nan 8.250 nan 0.000 0.446 507 N N 0.164 118.873 118.700 0.015 0.000 2.251 507 N HA 0.093 4.833 4.740 -0.000 0.000 0.217 507 N C -0.929 174.591 175.510 0.016 0.000 1.124 507 N CA -0.039 53.018 53.050 0.011 0.000 0.843 507 N CB 0.205 38.695 38.487 0.005 0.000 1.024 507 N HN 0.233 nan 8.380 nan 0.000 0.501 508 N N 1.063 119.777 118.700 0.023 0.000 2.783 508 N HA -0.183 4.557 4.740 -0.000 0.000 0.247 508 N C -0.656 174.881 175.510 0.046 0.000 1.089 508 N CA -0.047 53.022 53.050 0.032 0.000 0.690 508 N CB -0.432 38.068 38.487 0.021 0.000 0.991 508 N HN 0.060 nan 8.380 nan 0.000 0.552 509 M N -1.359 118.267 119.600 0.043 0.000 2.253 509 M HA -0.243 4.237 4.480 -0.000 0.000 0.199 509 M C 0.164 176.461 176.300 -0.005 0.000 0.342 509 M CA 1.486 56.798 55.300 0.019 0.000 0.417 509 M CB -2.050 30.575 32.600 0.042 0.000 1.338 509 M HN 0.417 nan 8.290 nan 0.000 0.920 510 R N -0.201 120.295 120.500 -0.007 0.000 2.664 510 R HA 0.830 5.170 4.340 -0.000 0.000 0.286 510 R C -0.599 175.675 176.300 -0.045 0.000 0.967 510 R CA 0.058 56.143 56.100 -0.025 0.000 0.933 510 R CB 1.725 32.024 30.300 -0.002 0.000 1.146 510 R HN 0.361 nan 8.270 nan 0.000 0.468 511 A N 1.926 124.700 122.820 -0.077 0.000 2.398 511 A HA 0.463 4.783 4.320 -0.000 0.000 0.301 511 A C -1.116 176.418 177.584 -0.083 0.000 1.041 511 A CA -0.652 51.339 52.037 -0.078 0.000 0.711 511 A CB 1.912 20.852 19.000 -0.101 0.000 1.240 511 A HN 0.636 nan 8.150 nan 0.000 0.420 512 T N 3.593 118.119 114.554 -0.048 0.000 2.744 512 T HA 0.406 4.756 4.350 -0.000 0.000 0.291 512 T C 0.093 174.769 174.700 -0.041 0.000 0.957 512 T CA -0.131 61.952 62.100 -0.028 0.000 1.002 512 T CB 0.277 69.143 68.868 -0.002 0.000 0.919 512 T HN 0.405 nan 8.240 nan 0.000 0.468 513 I N 5.088 125.644 120.570 -0.023 0.000 2.268 513 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 513 I C 0.369 176.453 176.117 -0.056 0.000 1.125 513 I CA -0.604 60.693 61.300 -0.005 0.000 1.236 513 I CB -0.099 37.942 38.000 0.068 0.000 1.469 513 I HN 0.700 nan 8.210 nan 0.000 0.512 514 D N 2.443 122.718 120.400 -0.207 0.000 2.571 514 D HA 0.049 4.689 4.640 -0.000 0.000 0.239 514 D C 0.961 177.119 176.300 -0.238 0.000 1.267 514 D CA -0.244 53.460 54.000 -0.493 0.000 0.823 514 D CB -0.366 39.787 40.800 -1.079 0.000 1.056 514 D HN 0.464 nan 8.370 nan 0.000 0.494 515 C N -1.421 117.821 119.300 -0.097 0.000 3.255 515 C HA 0.863 5.323 4.460 -0.000 0.000 0.282 515 C C 0.687 175.688 174.990 0.019 0.000 1.441 515 C CA -0.565 58.421 59.018 -0.054 0.000 1.785 515 C CB -0.932 26.782 27.740 -0.044 0.000 2.583 515 C HN 0.350 nan 8.230 nan 0.000 0.615 516 A N 0.940 123.783 122.820 0.038 0.000 2.273 516 A HA 0.796 5.116 4.320 -0.000 0.000 0.315 516 A C 0.381 178.004 177.584 0.066 0.000 1.256 516 A CA 0.483 52.562 52.037 0.070 0.000 0.851 516 A CB 0.344 19.382 19.000 0.062 0.000 1.172 516 A HN 0.801 nan 8.150 nan 0.000 0.508 517 G N 0.455 109.344 108.800 0.148 0.000 2.938 517 G HA2 0.664 4.624 3.960 -0.000 0.000 0.258 517 G HA3 0.664 4.624 3.960 -0.000 0.000 0.258 517 G C -0.728 174.254 174.900 0.137 0.000 1.356 517 G CA -0.684 44.523 45.100 0.178 0.000 1.052 517 G HN 0.662 nan 8.290 nan 0.000 0.550 518 I N 0.814 121.480 120.570 0.160 0.000 2.560 518 I HA 0.191 4.361 4.170 -0.000 0.000 0.278 518 I C -0.877 175.162 176.117 -0.129 0.000 1.089 518 I CA -0.447 60.882 61.300 0.048 0.000 1.086 518 I CB 1.721 39.721 38.000 -0.001 0.000 1.202 518 I HN 0.255 nan 8.210 nan 0.000 0.471 519 L N 6.575 127.692 121.223 -0.177 0.000 2.453 519 L HA 0.407 4.747 4.340 -0.000 0.000 0.261 519 L C -0.095 176.622 176.870 -0.256 0.000 1.179 519 L CA 0.278 54.866 54.840 -0.421 0.000 0.813 519 L CB 0.810 42.803 42.059 -0.109 0.000 1.110 519 L HN 0.565 nan 8.230 nan 0.000 0.466 520 K N 4.302 124.432 120.400 -0.449 0.000 2.535 520 K HA 0.501 4.821 4.320 -0.000 0.000 0.253 520 K C -1.331 174.974 176.600 -0.491 0.000 0.953 520 K CA -0.494 55.422 56.287 -0.619 0.000 0.863 520 K CB 0.739 32.710 32.500 -0.882 0.000 1.111 520 K HN 0.703 nan 8.250 nan 0.000 0.431 521 L N 3.063 124.103 121.223 -0.305 0.000 2.472 521 L HA 0.345 4.685 4.340 -0.000 0.000 0.260 521 L C 0.540 177.373 176.870 -0.061 0.000 1.209 521 L CA -0.611 54.163 54.840 -0.111 0.000 0.817 521 L CB 0.507 42.550 42.059 -0.026 0.000 1.106 521 L HN 0.564 nan 8.230 nan 0.000 0.479 522 R N 1.181 121.707 120.500 0.045 0.000 2.242 522 R HA 0.096 4.436 4.340 -0.000 0.000 0.334 522 R C 1.046 177.397 176.300 0.086 0.000 1.071 522 R CA 0.022 56.173 56.100 0.085 0.000 0.922 522 R CB 0.221 30.582 30.300 0.102 0.000 1.023 522 R HN 0.576 nan 8.270 nan 0.000 0.458 523 N N 2.104 120.807 118.700 0.006 0.000 2.161 523 N HA -0.399 4.341 4.740 -0.000 0.000 0.199 523 N C 1.606 177.157 175.510 0.069 0.000 0.990 523 N CA 1.952 54.959 53.050 -0.071 0.000 0.902 523 N CB -0.155 38.206 38.487 -0.210 0.000 1.074 523 N HN 0.646 nan 8.380 nan 0.000 0.556 524 A N 1.679 124.523 122.820 0.040 0.000 1.841 524 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 524 A C 1.727 179.357 177.584 0.077 0.000 1.199 524 A CA 2.059 54.127 52.037 0.051 0.000 0.621 524 A CB -0.757 18.262 19.000 0.031 0.000 0.835 524 A HN 0.247 nan 8.150 nan 0.000 0.445 525 D N -0.227 120.217 120.400 0.073 0.000 2.220 525 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 525 D C 1.751 178.099 176.300 0.079 0.000 1.001 525 D CA 1.354 55.395 54.000 0.067 0.000 0.875 525 D CB -0.236 40.601 40.800 0.061 0.000 0.921 525 D HN 0.387 nan 8.370 nan 0.000 0.454 526 I N 0.789 121.442 120.570 0.140 0.000 2.368 526 I HA -0.096 4.074 4.170 -0.000 0.000 0.238 526 I C 2.128 178.322 176.117 0.127 0.000 1.076 526 I CA 0.655 62.036 61.300 0.136 0.000 1.397 526 I CB -1.166 36.974 38.000 0.233 0.000 1.141 526 I HN -0.014 nan 8.210 nan 0.000 0.430 527 E N 0.949 121.277 120.200 0.214 0.000 2.393 527 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 527 E C 1.942 178.590 176.600 0.079 0.000 1.025 527 E CA 0.524 57.015 56.400 0.152 0.000 0.856 527 E CB -0.038 29.756 29.700 0.156 0.000 0.771 527 E HN 0.263 nan 8.360 nan 0.000 0.526 528 L N 1.517 122.781 121.223 0.067 0.000 2.554 528 L HA 0.019 4.359 4.340 -0.000 0.000 0.226 528 L C 0.674 177.560 176.870 0.027 0.000 1.137 528 L CA 0.690 55.554 54.840 0.041 0.000 0.863 528 L CB -0.298 41.784 42.059 0.038 0.000 0.985 528 L HN 0.044 nan 8.230 nan 0.000 0.451 529 R N 0.724 121.237 120.500 0.023 0.000 2.312 529 R HA 0.238 4.578 4.340 -0.000 0.000 0.311 529 R C -0.130 176.170 176.300 0.001 0.000 1.004 529 R CA -0.859 55.245 56.100 0.006 0.000 0.902 529 R CB 1.001 31.299 30.300 -0.005 0.000 1.073 529 R HN -0.195 nan 8.270 nan 0.000 0.457 530 K N 2.199 122.598 120.400 -0.002 0.000 2.440 530 K HA 0.015 4.335 4.320 -0.000 0.000 0.275 530 K C 0.724 177.318 176.600 -0.010 0.000 1.082 530 K CA 1.776 58.061 56.287 -0.004 0.000 1.135 530 K CB -0.117 32.380 32.500 -0.005 0.000 0.864 530 K HN 0.895 nan 8.250 nan 0.000 0.479 531 G N 3.432 112.227 108.800 -0.008 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 -0.532 174.360 174.900 -0.014 0.000 1.242 531 G CA -0.404 44.688 45.100 -0.014 0.000 0.878 531 G HN 0.576 nan 8.290 nan 0.000 0.493 532 E N 1.885 122.073 120.200 -0.019 0.000 2.415 532 E HA 0.404 4.753 4.350 -0.000 0.000 0.263 532 E C 1.425 178.030 176.600 0.008 0.000 0.995 532 E CA 0.945 57.333 56.400 -0.021 0.000 0.915 532 E CB 1.297 30.971 29.700 -0.043 0.000 0.951 532 E HN 0.640 nan 8.360 nan 0.000 0.449 533 T N -1.014 113.547 114.554 0.012 0.000 2.975 533 T HA 0.081 4.431 4.350 -0.000 0.000 0.261 533 T C 0.511 175.244 174.700 0.055 0.000 0.984 533 T CA -0.427 61.691 62.100 0.030 0.000 0.911 533 T CB 0.443 69.321 68.868 0.017 0.000 1.127 533 T HN 0.176 nan 8.240 nan 0.000 0.514 534 D N 1.966 122.403 120.400 0.062 0.000 2.358 534 D HA 0.382 5.022 4.640 -0.000 0.000 0.244 534 D C 0.113 176.565 176.300 0.253 0.000 1.163 534 D CA -0.483 53.586 54.000 0.115 0.000 0.945 534 D CB 1.100 41.944 40.800 0.074 0.000 1.152 534 D HN 0.597 nan 8.370 nan 0.000 0.451 535 I N -2.058 118.670 120.570 0.263 0.000 2.646 535 I HA 0.557 4.727 4.170 -0.000 0.000 0.299 535 I C 1.014 177.127 176.117 -0.005 0.000 1.036 535 I CA -0.947 60.469 61.300 0.193 0.000 1.074 535 I CB 2.088 40.120 38.000 0.054 0.000 1.258 535 I HN 0.334 nan 8.210 nan 0.000 0.430 536 G N 3.866 112.241 108.800 -0.708 0.000 2.395 536 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.214 536 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.214 536 G C 0.843 175.514 174.900 -0.382 0.000 1.177 536 G CA -0.192 44.208 45.100 -1.167 0.000 0.794 536 G HN 0.646 nan 8.290 nan 0.000 0.532 537 R N 0.883 121.229 120.500 -0.255 0.000 2.466 537 R HA -0.100 4.240 4.340 -0.000 0.000 0.280 537 R C 0.745 177.015 176.300 -0.049 0.000 0.926 537 R CA 0.914 56.946 56.100 -0.114 0.000 1.127 537 R CB -0.040 30.216 30.300 -0.072 0.000 0.871 537 R HN 0.428 nan 8.270 nan 0.000 0.421 538 K N 0.560 120.949 120.400 -0.018 0.000 3.445 538 K HA -0.316 4.004 4.320 -0.000 0.000 0.316 538 K C -0.059 176.569 176.600 0.047 0.000 1.278 538 K CA 1.823 58.120 56.287 0.016 0.000 0.976 538 K CB -0.674 31.834 32.500 0.015 0.000 1.238 538 K HN 0.600 nan 8.250 nan 0.000 0.430 539 N N 1.054 119.790 118.700 0.060 0.000 2.801 539 N HA 0.081 4.821 4.740 -0.000 0.000 0.235 539 N C -0.180 175.491 175.510 0.268 0.000 1.069 539 N CA 0.276 53.416 53.050 0.150 0.000 0.946 539 N CB 0.783 39.371 38.487 0.168 0.000 1.212 539 N HN 0.170 nan 8.380 nan 0.000 0.509 540 T N -0.608 114.073 114.554 0.212 0.000 3.339 540 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 540 T C 0.290 175.026 174.700 0.061 0.000 1.012 540 T CA -0.602 61.637 62.100 0.233 0.000 0.937 540 T CB -0.036 68.945 68.868 0.188 0.000 1.164 540 T HN 0.137 nan 8.240 nan 0.000 0.509 541 R N 0.557 121.107 120.500 0.083 0.000 2.486 541 R HA 0.828 5.168 4.340 -0.000 0.000 0.286 541 R C -0.919 175.356 176.300 -0.042 0.000 0.999 541 R CA -0.611 55.479 56.100 -0.017 0.000 0.993 541 R CB 2.047 32.356 30.300 0.015 0.000 1.084 541 R HN 0.164 nan 8.270 nan 0.000 0.487 542 V N 1.783 121.611 119.914 -0.143 0.000 3.206 542 V HA 0.517 4.637 4.120 -0.000 0.000 0.305 542 V C -0.657 175.356 176.094 -0.136 0.000 1.257 542 V CA -0.925 61.276 62.300 -0.164 0.000 1.057 542 V CB 3.068 34.626 31.823 -0.443 0.000 1.075 542 V HN 0.674 nan 8.190 nan 0.000 0.443 543 R N 1.372 121.791 120.500 -0.134 0.000 2.564 543 R HA 0.583 4.923 4.340 -0.000 0.000 0.284 543 R C -1.555 174.581 176.300 -0.274 0.000 1.031 543 R CA -0.776 55.224 56.100 -0.166 0.000 0.904 543 R CB 2.165 32.391 30.300 -0.124 0.000 1.199 543 R HN 0.532 nan 8.270 nan 0.000 0.443 544 L N 3.432 124.459 121.223 -0.328 0.000 2.360 544 L HA 0.283 4.623 4.340 -0.000 0.000 0.276 544 L C -0.318 176.061 176.870 -0.817 0.000 1.121 544 L CA -0.378 54.123 54.840 -0.564 0.000 0.845 544 L CB 1.113 42.862 42.059 -0.516 0.000 1.143 544 L HN 0.265 nan 8.230 nan 0.000 0.452 545 V N 4.236 123.513 119.914 -1.061 0.000 2.417 545 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 545 V C -0.440 175.038 176.094 -1.027 0.000 1.024 545 V CA -0.518 61.147 62.300 -1.058 0.000 0.861 545 V CB 1.466 32.393 31.823 -1.493 0.000 0.985 545 V HN 0.345 nan 8.190 nan 0.000 0.436 546 F N 3.627 123.428 119.950 -0.248 0.000 2.495 546 F HA 0.767 5.294 4.527 -0.000 0.000 0.327 546 F C 0.406 176.156 175.800 -0.083 0.000 1.103 546 F CA -0.716 57.203 58.000 -0.135 0.000 0.949 546 F CB 1.840 40.773 39.000 -0.110 0.000 1.142 546 F HN 0.258 nan 8.300 nan 0.000 0.457 547 R N 1.309 121.891 120.500 0.137 0.000 2.725 547 R HA 0.846 5.186 4.340 -0.000 0.000 0.277 547 R C -1.682 174.555 176.300 -0.104 0.000 0.987 547 R CA -1.101 55.004 56.100 0.008 0.000 0.901 547 R CB 2.918 33.228 30.300 0.018 0.000 1.207 547 R HN 0.543 nan 8.270 nan 0.000 0.463 548 V N -1.000 118.793 119.914 -0.202 0.000 2.925 548 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 548 V C -0.928 174.997 176.094 -0.282 0.000 1.104 548 V CA -0.914 61.259 62.300 -0.212 0.000 0.954 548 V CB 2.330 34.075 31.823 -0.131 0.000 1.022 548 V HN 0.764 nan 8.190 nan 0.000 0.427 549 H N 4.296 123.381 119.070 0.025 0.000 2.697 549 H HA 0.530 5.086 4.556 -0.000 0.000 0.270 549 H C -0.481 174.857 175.328 0.016 0.000 1.188 549 H CA -0.533 55.540 56.048 0.041 0.000 1.322 549 H CB 1.372 31.176 29.762 0.069 0.000 1.405 549 H HN 0.658 nan 8.280 nan 0.000 0.502 550 I N 5.322 125.968 120.570 0.126 0.000 2.363 550 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 550 I C -2.150 174.065 176.117 0.164 0.000 1.075 550 I CA -1.603 59.756 61.300 0.098 0.000 1.333 550 I CB 0.752 38.837 38.000 0.141 0.000 1.415 550 I HN 0.129 nan 8.210 nan 0.000 0.502 551 P HA 0.231 nan 4.420 nan 0.000 0.287 551 P C -0.940 176.464 177.300 0.174 0.000 1.281 551 P CA -0.363 62.821 63.100 0.141 0.000 0.781 551 P CB 0.695 32.462 31.700 0.112 0.000 0.903 552 E N 1.059 121.349 120.200 0.150 0.000 2.191 552 E HA 0.119 4.469 4.350 -0.000 0.000 0.278 552 E C 0.907 177.563 176.600 0.095 0.000 0.972 552 E CA -0.353 56.134 56.400 0.145 0.000 0.804 552 E CB 1.007 30.788 29.700 0.136 0.000 1.110 552 E HN 0.393 nan 8.360 nan 0.000 0.394 553 S N 1.406 117.154 115.700 0.081 0.000 2.428 553 S HA -0.275 4.195 4.470 -0.000 0.000 0.240 553 S C 1.784 176.410 174.600 0.044 0.000 1.036 553 S CA 1.784 60.017 58.200 0.054 0.000 1.009 553 S CB -0.503 62.721 63.200 0.040 0.000 0.803 553 S HN 0.545 nan 8.310 nan 0.000 0.486 554 S N 0.683 116.410 115.700 0.046 0.000 2.547 554 S HA 0.354 4.824 4.470 -0.000 0.000 0.235 554 S C 1.755 176.375 174.600 0.033 0.000 0.980 554 S CA 0.665 58.886 58.200 0.034 0.000 0.941 554 S CB -0.760 62.458 63.200 0.030 0.000 0.763 554 S HN 1.459 nan 8.310 nan 0.000 0.532 555 G N 1.132 109.957 108.800 0.041 0.000 2.232 555 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.226 555 G HA3 -0.270 3.690 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 0.036 45.159 45.100 0.037 0.000 0.626 555 G HN 0.623 nan 8.290 nan 0.000 0.509 556 R N 0.264 120.790 120.500 0.043 0.000 2.822 556 R HA 0.529 4.869 4.340 -0.000 0.000 0.277 556 R C -0.318 176.018 176.300 0.060 0.000 1.102 556 R CA -0.024 56.102 56.100 0.042 0.000 1.207 556 R CB 0.060 30.382 30.300 0.036 0.000 1.139 556 R HN 0.150 nan 8.270 nan 0.000 0.557 557 I N 2.846 123.449 120.570 0.056 0.000 2.468 557 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 557 I C -0.639 175.530 176.117 0.086 0.000 1.038 557 I CA -0.587 60.759 61.300 0.076 0.000 1.083 557 I CB 1.743 39.773 38.000 0.049 0.000 1.223 557 I HN 0.271 nan 8.210 nan 0.000 0.443 558 V N 5.347 125.335 119.914 0.124 0.000 2.383 558 V HA 0.369 4.488 4.120 -0.000 0.000 0.275 558 V C 0.515 176.696 176.094 0.145 0.000 1.036 558 V CA -0.308 62.062 62.300 0.117 0.000 0.889 558 V CB 1.442 33.352 31.823 0.144 0.000 0.985 558 V HN 0.751 nan 8.190 nan 0.000 0.459 559 S N 6.650 122.419 115.700 0.115 0.000 2.520 559 S HA 0.637 5.107 4.470 -0.000 0.000 0.324 559 S C -0.272 174.347 174.600 0.032 0.000 1.069 559 S CA -0.480 57.794 58.200 0.124 0.000 1.121 559 S CB 0.537 63.859 63.200 0.205 0.000 0.971 559 S HN 0.501 nan 8.310 nan 0.000 0.463 560 L N 2.787 124.018 121.223 0.014 0.000 2.387 560 L HA 0.679 5.019 4.340 -0.000 0.000 0.266 560 L C 0.123 176.986 176.870 -0.012 0.000 1.059 560 L CA -0.650 54.195 54.840 0.008 0.000 0.801 560 L CB 0.996 43.071 42.059 0.027 0.000 1.223 560 L HN 0.555 nan 8.230 nan 0.000 0.456 561 Q N 0.450 120.253 119.800 0.005 0.000 2.527 561 Q HA 0.540 4.880 4.340 -0.000 0.000 0.280 561 Q C -1.666 174.348 176.000 0.023 0.000 0.977 561 Q CA -0.579 55.237 55.803 0.021 0.000 0.837 561 Q CB 2.775 31.534 28.738 0.034 0.000 1.454 561 Q HN 0.784 nan 8.270 nan 0.000 0.387 562 T N -1.079 113.499 114.554 0.040 0.000 2.821 562 T HA 0.915 5.265 4.350 -0.000 0.000 0.306 562 T C -1.509 173.200 174.700 0.015 0.000 1.313 562 T CA -0.241 61.883 62.100 0.040 0.000 1.012 562 T CB 1.639 70.548 68.868 0.069 0.000 1.298 562 T HN 0.826 nan 8.240 nan 0.000 0.502 563 A N 1.505 124.323 122.820 -0.004 0.000 2.393 563 A HA 0.837 5.157 4.320 -0.000 0.000 0.306 563 A C 0.400 177.974 177.584 -0.017 0.000 1.050 563 A CA -0.423 51.572 52.037 -0.071 0.000 0.724 563 A CB 1.393 20.337 19.000 -0.093 0.000 1.248 563 A HN 1.654 nan 8.150 nan 0.000 0.424 564 S N 2.469 118.146 115.700 -0.038 0.000 2.634 564 S HA 0.240 4.710 4.470 -0.000 0.000 0.254 564 S C 0.425 175.011 174.600 -0.023 0.000 1.299 564 S CA -0.507 57.701 58.200 0.013 0.000 0.974 564 S CB 0.023 63.225 63.200 0.003 0.000 1.001 564 S HN 0.711 nan 8.310 nan 0.000 0.584 565 N N 2.178 120.870 118.700 -0.012 0.000 2.327 565 N HA 0.393 5.133 4.740 -0.000 0.000 0.257 565 N C -2.474 173.009 175.510 -0.044 0.000 1.281 565 N CA -1.370 51.667 53.050 -0.021 0.000 0.942 565 N CB -0.601 37.880 38.487 -0.010 0.000 1.199 565 N HN 0.517 nan 8.380 nan 0.000 0.532 566 P HA 0.221 nan 4.420 nan 0.000 0.275 566 P C -0.742 176.505 177.300 -0.089 0.000 1.228 566 P CA 0.055 63.116 63.100 -0.066 0.000 0.786 566 P CB 0.811 32.479 31.700 -0.053 0.000 0.927 567 I N 1.405 121.905 120.570 -0.117 0.000 2.439 567 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 567 I C 0.473 176.490 176.117 -0.166 0.000 1.021 567 I CA -1.139 60.081 61.300 -0.133 0.000 1.091 567 I CB 0.932 38.856 38.000 -0.126 0.000 1.242 567 I HN 0.370 nan 8.210 nan 0.000 0.439 568 E N 4.650 124.724 120.200 -0.210 0.000 2.344 568 E HA 0.144 4.494 4.350 -0.000 0.000 0.270 568 E C -0.511 176.041 176.600 -0.080 0.000 1.021 568 E CA 0.198 56.490 56.400 -0.180 0.000 0.887 568 E CB 0.699 30.206 29.700 -0.322 0.000 0.997 568 E HN 0.616 nan 8.360 nan 0.000 0.429 569 C N 4.725 123.992 119.300 -0.054 0.000 2.624 569 C HA 0.432 4.892 4.460 -0.000 0.000 0.263 569 C C -0.648 174.411 174.990 0.116 0.000 1.587 569 C CA -0.290 58.736 59.018 0.013 0.000 1.718 569 C CB -1.824 25.822 27.740 -0.158 0.000 3.050 569 C HN 0.614 nan 8.230 nan 0.000 0.517 570 S N -0.581 115.186 115.700 0.111 0.000 2.541 570 S HA 0.546 5.016 4.470 -0.000 0.000 0.280 570 S C -0.857 173.812 174.600 0.115 0.000 1.112 570 S CA -0.533 57.743 58.200 0.126 0.000 0.925 570 S CB 1.308 64.578 63.200 0.116 0.000 1.067 570 S HN 0.561 nan 8.310 nan 0.000 0.479 577 L N -0.659 120.538 121.223 -0.043 0.000 2.418 577 L HA 0.611 4.951 4.340 -0.000 0.000 0.265 577 L C -2.164 174.673 176.870 -0.055 0.000 1.143 577 L CA -2.159 52.656 54.840 -0.041 0.000 0.809 577 L CB -0.906 41.127 42.059 -0.045 0.000 1.124 577 L HN -0.248 nan 8.230 nan 0.000 0.456 578 P HA 0.155 nan 4.420 nan 0.000 0.270 578 P C -1.041 176.208 177.300 -0.085 0.000 1.227 578 P CA 0.034 63.106 63.100 -0.047 0.000 0.788 578 P CB 0.641 32.412 31.700 0.118 0.000 0.926 579 M N 0.642 120.125 119.600 -0.195 0.000 2.255 579 M HA 0.237 4.717 4.480 -0.000 0.000 0.275 579 M C -1.149 175.091 176.300 -0.099 0.000 1.050 579 M CA -0.714 54.502 55.300 -0.139 0.000 0.978 579 M CB 2.571 35.072 32.600 -0.164 0.000 1.761 579 M HN -0.066 nan 8.290 nan 0.000 0.479 580 V N 3.048 122.994 119.914 0.053 0.000 2.398 580 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 580 V C 0.272 176.406 176.094 0.068 0.000 1.026 580 V CA -0.219 62.179 62.300 0.164 0.000 0.868 580 V CB 1.434 33.358 31.823 0.169 0.000 0.982 580 V HN 0.927 nan 8.190 nan 0.000 0.443 581 E N 3.347 123.596 120.200 0.081 0.000 2.290 581 E HA 0.228 4.578 4.350 -0.000 0.000 0.199 581 E C 0.788 177.423 176.600 0.058 0.000 0.912 581 E CA -0.010 56.417 56.400 0.044 0.000 0.924 581 E CB 0.980 30.694 29.700 0.023 0.000 0.901 581 E HN 0.559 nan 8.360 nan 0.000 0.487 582 R N 0.909 121.461 120.500 0.086 0.000 2.698 582 R HA 0.239 4.579 4.340 -0.000 0.000 0.275 582 R C -1.583 174.782 176.300 0.108 0.000 1.001 582 R CA -0.416 55.733 56.100 0.081 0.000 0.896 582 R CB 1.586 31.921 30.300 0.058 0.000 1.218 582 R HN -0.099 nan 8.270 nan 0.000 0.462 583 Q N 2.067 121.936 119.800 0.116 0.000 2.333 583 Q HA 0.124 4.464 4.340 -0.000 0.000 0.268 583 Q C -0.521 175.536 176.000 0.096 0.000 1.007 583 Q CA -0.610 55.282 55.803 0.149 0.000 0.810 583 Q CB 2.299 31.182 28.738 0.242 0.000 1.264 583 Q HN 0.690 nan 8.270 nan 0.000 0.452 584 D N 2.071 122.511 120.400 0.066 0.000 2.116 584 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 584 D C 0.239 176.574 176.300 0.058 0.000 0.998 584 D CA 1.722 55.750 54.000 0.046 0.000 0.836 584 D CB 0.472 41.288 40.800 0.027 0.000 0.951 584 D HN 0.623 nan 8.370 nan 0.000 0.449 585 T N -3.438 111.168 114.554 0.086 0.000 2.924 585 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 585 T C 0.042 174.779 174.700 0.062 0.000 1.045 585 T CA -0.835 61.306 62.100 0.069 0.000 1.015 585 T CB 1.898 70.823 68.868 0.095 0.000 1.103 585 T HN -0.147 nan 8.240 nan 0.000 0.496 586 D N 0.047 120.393 120.400 -0.089 0.000 2.422 586 D HA 0.210 4.850 4.640 -0.000 0.000 0.218 586 D C 0.897 176.758 176.300 -0.732 0.000 1.047 586 D CA 0.558 54.433 54.000 -0.208 0.000 0.885 586 D CB 0.691 41.422 40.800 -0.116 0.000 1.035 586 D HN 0.746 nan 8.370 nan 0.000 0.502 587 S N -1.933 113.317 115.700 -0.749 0.000 2.840 587 S HA 0.751 5.221 4.470 -0.000 0.000 0.307 587 S C -0.812 173.416 174.600 -0.620 0.000 1.180 587 S CA -0.635 56.914 58.200 -1.085 0.000 0.846 587 S CB 2.004 64.727 63.200 -0.794 0.000 1.233 587 S HN 0.249 nan 8.310 nan 0.000 0.548 588 C N -0.057 118.939 119.300 -0.507 0.000 2.959 588 C HA 0.534 4.994 4.460 -0.000 0.000 0.327 588 C C -2.412 172.548 174.990 -0.051 0.000 1.315 588 C CA -0.540 58.402 59.018 -0.126 0.000 1.216 588 C CB -0.342 27.492 27.740 0.157 0.000 1.343 588 C HN 1.411 nan 8.230 nan 0.000 0.454 589 L N 2.344 123.629 121.223 0.104 0.000 2.334 589 L HA 0.886 5.226 4.340 -0.000 0.000 0.273 589 L C 1.529 178.485 176.870 0.144 0.000 1.013 589 L CA 0.243 55.164 54.840 0.135 0.000 0.816 589 L CB -0.141 41.966 42.059 0.080 0.000 1.278 589 L HN 1.588 nan 8.230 nan 0.000 0.431 590 V N -0.596 119.300 119.914 -0.031 0.000 2.354 590 V HA -0.486 3.634 4.120 -0.000 0.000 0.250 590 V C 2.097 178.124 176.094 -0.112 0.000 1.088 590 V CA 2.807 64.962 62.300 -0.242 0.000 1.104 590 V CB -2.293 29.310 31.823 -0.366 0.000 0.847 590 V HN 0.887 nan 8.190 nan 0.000 0.468 591 Y N 3.018 123.328 120.300 0.018 0.000 2.228 591 Y HA 0.227 4.777 4.550 -0.000 0.000 0.285 591 Y C 2.205 178.131 175.900 0.043 0.000 1.178 591 Y CA 1.824 59.935 58.100 0.019 0.000 1.202 591 Y CB -1.405 37.065 38.460 0.017 0.000 0.974 591 Y HN 1.000 nan 8.280 nan 0.000 0.527 592 G N -1.457 107.491 108.800 0.248 0.000 2.525 592 G HA2 0.063 4.023 3.960 -0.000 0.000 0.248 592 G HA3 0.063 4.023 3.960 -0.000 0.000 0.248 592 G C 1.050 176.031 174.900 0.134 0.000 1.238 592 G CA 0.725 45.940 45.100 0.192 0.000 0.926 592 G HN 1.281 nan 8.290 nan 0.000 0.574 593 G N -1.559 107.283 108.800 0.069 0.000 3.206 593 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 593 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 593 G C 0.746 175.667 174.900 0.036 0.000 1.350 593 G CA 1.429 46.554 45.100 0.043 0.000 0.836 593 G HN 1.748 nan 8.290 nan 0.000 0.548 594 Q N 1.312 121.147 119.800 0.058 0.000 2.380 594 Q HA 0.186 4.526 4.340 -0.000 0.000 0.338 594 Q C 0.480 176.505 176.000 0.042 0.000 1.193 594 Q CA 0.932 56.768 55.803 0.056 0.000 1.023 594 Q CB 0.256 29.042 28.738 0.079 0.000 1.252 594 Q HN 0.679 nan 8.270 nan 0.000 0.422 595 Q N 1.649 121.477 119.800 0.046 0.000 2.241 595 Q HA 0.479 4.819 4.340 -0.000 0.000 0.254 595 Q C -1.299 174.732 176.000 0.051 0.000 0.917 595 Q CA -0.322 55.509 55.803 0.047 0.000 0.919 595 Q CB 1.124 29.901 28.738 0.065 0.000 1.237 595 Q HN 0.615 nan 8.270 nan 0.000 0.434 596 M N 5.310 124.925 119.600 0.025 0.000 2.259 596 M HA 0.471 4.951 4.480 -0.000 0.000 0.304 596 M C -1.790 174.483 176.300 -0.044 0.000 1.019 596 M CA -0.529 54.775 55.300 0.006 0.000 0.922 596 M CB 1.244 33.828 32.600 -0.027 0.000 1.600 596 M HN 0.616 nan 8.290 nan 0.000 0.433 597 I N 5.867 126.405 120.570 -0.054 0.000 2.354 597 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 597 I C -1.158 174.866 176.117 -0.154 0.000 1.007 597 I CA -0.891 60.305 61.300 -0.173 0.000 1.167 597 I CB 1.314 39.218 38.000 -0.161 0.000 1.320 597 I HN 0.537 nan 8.210 nan 0.000 0.458 598 L N 6.403 127.494 121.223 -0.221 0.000 2.281 598 L HA 0.306 4.646 4.340 -0.000 0.000 0.285 598 L C 0.315 177.156 176.870 -0.048 0.000 1.074 598 L CA 0.307 55.078 54.840 -0.115 0.000 0.817 598 L CB 1.070 43.013 42.059 -0.192 0.000 1.168 598 L HN 0.488 nan 8.230 nan 0.000 0.434 599 T N 3.208 117.824 114.554 0.104 0.000 2.801 599 T HA 0.742 5.092 4.350 -0.000 0.000 0.306 599 T C 0.497 175.358 174.700 0.267 0.000 1.020 599 T CA -0.345 61.853 62.100 0.164 0.000 0.948 599 T CB 1.094 70.005 68.868 0.071 0.000 0.962 599 T HN 0.813 nan 8.240 nan 0.000 0.465 600 G N 2.449 111.500 108.800 0.419 0.000 3.000 600 G HA2 0.640 4.600 3.960 -0.000 0.000 0.170 600 G HA3 0.640 4.600 3.960 -0.000 0.000 0.170 600 G C -1.551 173.086 174.900 -0.438 0.000 1.160 600 G CA -0.632 44.443 45.100 -0.042 0.000 0.945 600 G HN 0.534 nan 8.290 nan 0.000 0.593 601 Q N -1.167 118.085 119.800 -0.913 0.000 2.615 601 Q HA 0.418 4.758 4.340 -0.000 0.000 0.298 601 Q C -0.439 175.096 176.000 -0.776 0.000 1.023 601 Q CA -0.876 54.546 55.803 -0.635 0.000 0.768 601 Q CB 1.936 30.482 28.738 -0.320 0.000 1.500 601 Q HN 0.460 nan 8.270 nan 0.000 0.441 602 N N -1.113 117.373 118.700 -0.356 0.000 2.809 602 N HA -0.199 4.541 4.740 -0.000 0.000 0.244 602 N C -1.068 174.396 175.510 -0.077 0.000 1.018 602 N CA 0.995 53.930 53.050 -0.193 0.000 0.917 602 N CB -1.144 37.245 38.487 -0.165 0.000 1.130 602 N HN 0.339 nan 8.380 nan 0.000 0.591 603 F N 1.430 121.382 119.950 0.003 0.000 2.518 603 F HA 0.134 4.661 4.527 -0.000 0.000 0.375 603 F C 1.731 177.539 175.800 0.013 0.000 1.097 603 F CA -0.413 57.591 58.000 0.007 0.000 1.108 603 F CB -0.494 38.507 39.000 0.002 0.000 1.078 603 F HN 0.004 nan 8.300 nan 0.000 0.564 604 T N -1.414 113.260 114.554 0.200 0.000 2.937 604 T HA 0.305 4.655 4.350 -0.000 0.000 0.283 604 T C 1.211 175.964 174.700 0.089 0.000 1.012 604 T CA -0.667 61.499 62.100 0.109 0.000 0.997 604 T CB 1.446 70.350 68.868 0.061 0.000 1.136 604 T HN 0.315 nan 8.240 nan 0.000 0.551 605 S N 0.396 116.130 115.700 0.056 0.000 2.442 605 S HA -0.055 4.415 4.470 -0.000 0.000 0.236 605 S C 1.402 176.021 174.600 0.031 0.000 1.007 605 S CA 0.738 58.963 58.200 0.042 0.000 0.965 605 S CB -0.280 62.934 63.200 0.024 0.000 0.773 605 S HN 0.727 nan 8.310 nan 0.000 0.504 606 E N 1.395 121.613 120.200 0.030 0.000 2.465 606 E HA 0.230 4.580 4.350 -0.000 0.000 0.191 606 E C 0.039 176.662 176.600 0.038 0.000 1.053 606 E CA -0.031 56.383 56.400 0.024 0.000 0.869 606 E CB 0.158 29.865 29.700 0.011 0.000 0.977 606 E HN 0.240 nan 8.360 nan 0.000 0.483 607 S N 1.280 117.013 115.700 0.055 0.000 2.576 607 S HA 0.237 4.707 4.470 -0.000 0.000 0.276 607 S C 0.322 174.947 174.600 0.041 0.000 1.339 607 S CA 0.078 58.320 58.200 0.070 0.000 1.039 607 S CB 1.065 64.329 63.200 0.106 0.000 0.902 607 S HN 0.039 nan 8.310 nan 0.000 0.516 608 K N 0.964 121.396 120.400 0.053 0.000 2.435 608 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 608 K C -1.603 175.015 176.600 0.031 0.000 0.954 608 K CA -0.816 55.491 56.287 0.033 0.000 0.820 608 K CB 2.071 34.598 32.500 0.045 0.000 1.292 608 K HN 0.302 nan 8.250 nan 0.000 0.436 609 V N 2.031 121.935 119.914 -0.016 0.000 2.483 609 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 609 V C -0.826 175.202 176.094 -0.110 0.000 1.027 609 V CA -0.884 61.384 62.300 -0.055 0.000 0.855 609 V CB 1.741 33.520 31.823 -0.073 0.000 0.995 609 V HN 0.461 nan 8.190 nan 0.000 0.424 610 V N 4.902 124.624 119.914 -0.320 0.000 2.656 610 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 610 V C -0.830 174.969 176.094 -0.492 0.000 1.051 610 V CA -0.585 61.477 62.300 -0.396 0.000 0.893 610 V CB 2.052 33.544 31.823 -0.552 0.000 0.999 610 V HN 0.648 nan 8.190 nan 0.000 0.426 611 F N 2.346 122.003 119.950 -0.487 0.000 2.397 611 F HA 0.773 5.300 4.527 -0.000 0.000 0.331 611 F C 0.677 176.164 175.800 -0.522 0.000 1.090 611 F CA -0.314 57.444 58.000 -0.402 0.000 1.065 611 F CB 2.140 40.912 39.000 -0.380 0.000 1.184 611 F HN 0.591 nan 8.300 nan 0.000 0.499 612 T N -0.786 113.730 114.554 -0.064 0.000 2.894 612 T HA 0.567 4.917 4.350 -0.000 0.000 0.309 612 T C -1.319 173.575 174.700 0.323 0.000 1.208 612 T CA -0.964 61.155 62.100 0.031 0.000 1.016 612 T CB 2.170 71.056 68.868 0.030 0.000 1.192 612 T HN 0.689 nan 8.240 nan 0.000 0.491 613 E N 0.780 121.231 120.200 0.419 0.000 2.272 613 E HA 0.586 4.936 4.350 -0.000 0.000 0.269 613 E C -1.390 175.383 176.600 0.289 0.000 0.877 613 E CA -0.865 55.794 56.400 0.431 0.000 0.755 613 E CB 1.608 31.662 29.700 0.590 0.000 1.192 613 E HN 0.652 nan 8.360 nan 0.000 0.422 614 K N 1.347 121.880 120.400 0.222 0.000 2.443 614 K HA 0.362 4.682 4.320 -0.000 0.000 0.251 614 K C -0.688 175.995 176.600 0.139 0.000 0.972 614 K CA -0.930 55.454 56.287 0.162 0.000 0.833 614 K CB 2.021 34.599 32.500 0.130 0.000 1.317 614 K HN 0.685 nan 8.250 nan 0.000 0.441 615 T N -1.781 112.838 114.554 0.110 0.000 2.882 615 T HA 0.047 4.397 4.350 -0.000 0.000 0.287 615 T C 1.178 175.924 174.700 0.077 0.000 1.014 615 T CA -0.374 61.780 62.100 0.089 0.000 1.049 615 T CB 0.961 69.873 68.868 0.072 0.000 1.001 615 T HN 0.529 nan 8.240 nan 0.000 0.525 616 T N 0.885 115.479 114.554 0.067 0.000 2.792 616 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 616 T C 1.473 176.203 174.700 0.050 0.000 1.059 616 T CA 1.813 63.947 62.100 0.056 0.000 1.136 616 T CB -0.480 68.415 68.868 0.045 0.000 0.846 616 T HN 0.821 nan 8.240 nan 0.000 0.489 617 D N 0.345 120.774 120.400 0.048 0.000 2.113 617 D HA 0.006 4.646 4.640 -0.000 0.000 0.206 617 D C 1.835 178.161 176.300 0.045 0.000 0.979 617 D CA 1.626 55.651 54.000 0.041 0.000 0.862 617 D CB -0.020 40.803 40.800 0.037 0.000 1.013 617 D HN 0.514 nan 8.370 nan 0.000 0.455 618 G N -0.159 108.673 108.800 0.052 0.000 4.106 618 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 618 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 618 G C -0.419 174.517 174.900 0.061 0.000 0.853 618 G CA -0.414 44.719 45.100 0.056 0.000 0.920 618 G HN 0.134 nan 8.290 nan 0.000 0.715 619 Q N 1.721 121.557 119.800 0.060 0.000 2.301 619 Q HA 0.121 4.461 4.340 -0.000 0.000 0.262 619 Q C 0.388 176.438 176.000 0.084 0.000 1.168 619 Q CA 0.179 56.019 55.803 0.063 0.000 0.908 619 Q CB 0.772 29.543 28.738 0.055 0.000 1.348 619 Q HN 0.723 nan 8.270 nan 0.000 0.441 620 Q N 4.001 123.854 119.800 0.088 0.000 2.271 620 Q HA 0.007 4.347 4.340 -0.000 0.000 0.273 620 Q C 0.772 176.845 176.000 0.121 0.000 1.051 620 Q CA 0.027 55.898 55.803 0.114 0.000 0.901 620 Q CB 0.471 29.269 28.738 0.100 0.000 1.174 620 Q HN 0.671 nan 8.270 nan 0.000 0.385 621 I N 2.049 122.718 120.570 0.164 0.000 4.070 621 I HA 0.302 4.472 4.170 -0.000 0.000 0.328 621 I C -0.457 175.812 176.117 0.254 0.000 1.298 621 I CA 0.131 61.529 61.300 0.163 0.000 1.173 621 I CB -0.451 37.629 38.000 0.133 0.000 1.051 621 I HN 0.567 nan 8.210 nan 0.000 0.409 622 W N 2.945 124.278 121.300 0.055 0.000 2.915 622 W HA 0.655 5.315 4.660 -0.000 0.000 0.337 622 W C -1.256 175.307 176.519 0.074 0.000 1.102 622 W CA -0.972 56.400 57.345 0.044 0.000 1.224 622 W CB 1.289 30.780 29.460 0.052 0.000 1.416 622 W HN 0.175 nan 8.180 nan 0.000 0.503 623 E N 6.452 126.370 120.200 -0.470 0.000 2.343 623 E HA 0.468 4.818 4.350 -0.000 0.000 0.288 623 E C -2.035 174.199 176.600 -0.609 0.000 0.907 623 E CA -0.602 55.492 56.400 -0.510 0.000 0.792 623 E CB 1.319 30.916 29.700 -0.172 0.000 1.275 623 E HN 0.619 nan 8.360 nan 0.000 0.402 624 M N 3.840 123.022 119.600 -0.698 0.000 2.322 624 M HA 0.284 4.764 4.480 -0.000 0.000 0.285 624 M C -1.760 174.382 176.300 -0.262 0.000 1.119 624 M CA -0.493 54.554 55.300 -0.421 0.000 0.953 624 M CB 2.127 34.492 32.600 -0.393 0.000 1.701 624 M HN 0.554 nan 8.290 nan 0.000 0.479 625 E N 3.431 123.542 120.200 -0.149 0.000 2.223 625 E HA 0.551 4.901 4.350 -0.000 0.000 0.282 625 E C -1.066 175.494 176.600 -0.068 0.000 1.046 625 E CA -0.262 56.083 56.400 -0.092 0.000 0.857 625 E CB 1.059 30.722 29.700 -0.063 0.000 1.055 625 E HN 0.697 nan 8.360 nan 0.000 0.409 626 A N 4.199 126.997 122.820 -0.037 0.000 2.276 626 A HA 0.262 4.582 4.320 -0.000 0.000 0.300 626 A C 0.236 177.797 177.584 -0.040 0.000 1.235 626 A CA -0.533 51.468 52.037 -0.061 0.000 0.867 626 A CB 0.438 19.400 19.000 -0.064 0.000 1.137 626 A HN 0.754 nan 8.150 nan 0.000 0.527 627 T N 1.227 115.756 114.554 -0.040 0.000 2.928 627 T HA 0.304 4.654 4.350 -0.000 0.000 0.305 627 T C 0.816 175.504 174.700 -0.020 0.000 1.035 627 T CA -0.026 62.058 62.100 -0.026 0.000 1.145 627 T CB 0.639 69.494 68.868 -0.022 0.000 0.963 627 T HN 0.820 nan 8.240 nan 0.000 0.545 628 V N 1.812 121.719 119.914 -0.012 0.000 4.519 628 V HA 0.320 4.440 4.120 -0.000 0.000 0.264 628 V C 0.163 176.274 176.094 0.028 0.000 0.975 628 V CA 0.167 62.469 62.300 0.004 0.000 0.704 628 V CB 1.003 32.828 31.823 0.003 0.000 1.119 628 V HN 1.165 nan 8.190 nan 0.000 0.345 629 D N -2.579 117.854 120.400 0.054 0.000 2.671 629 D HA 0.347 4.987 4.640 -0.000 0.000 0.232 629 D C 0.707 177.001 176.300 -0.009 0.000 1.114 629 D CA -0.174 53.839 54.000 0.022 0.000 0.858 629 D CB 1.834 42.646 40.800 0.021 0.000 1.544 629 D HN 0.555 nan 8.370 nan 0.000 0.471 630 K N 0.925 121.300 120.400 -0.042 0.000 2.173 630 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 630 K C 0.029 176.599 176.600 -0.050 0.000 1.046 630 K CA 0.956 57.217 56.287 -0.044 0.000 0.929 630 K CB -0.138 32.329 32.500 -0.055 0.000 0.720 630 K HN 0.366 nan 8.250 nan 0.000 0.453 631 D N 1.986 122.331 120.400 -0.092 0.000 2.371 631 D HA -0.024 4.616 4.640 -0.000 0.000 0.242 631 D C 0.641 176.938 176.300 -0.006 0.000 1.218 631 D CA 0.014 53.962 54.000 -0.087 0.000 0.945 631 D CB 0.889 41.562 40.800 -0.211 0.000 1.137 631 D HN 0.307 nan 8.370 nan 0.000 0.464 632 K N -0.068 120.343 120.400 0.018 0.000 2.611 632 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 632 K C 0.724 177.395 176.600 0.118 0.000 1.026 632 K CA -0.129 56.193 56.287 0.058 0.000 1.063 632 K CB 0.031 32.563 32.500 0.052 0.000 0.839 632 K HN 0.232 nan 8.250 nan 0.000 0.505 633 S N -0.059 115.745 115.700 0.173 0.000 4.137 633 S HA -0.264 4.206 4.470 -0.000 0.000 0.550 633 S C -0.017 174.780 174.600 0.328 0.000 1.887 633 S CA 1.527 59.975 58.200 0.414 0.000 4.230 633 S CB -0.645 62.736 63.200 0.301 0.000 0.378 633 S HN 0.679 nan 8.310 nan 0.000 0.490 634 Q N -0.069 119.867 119.800 0.226 0.000 2.633 634 Q HA 0.369 4.709 4.340 -0.000 0.000 0.289 634 Q C -2.671 173.428 176.000 0.164 0.000 0.940 634 Q CA -1.220 54.686 55.803 0.171 0.000 0.785 634 Q CB 1.187 30.017 28.738 0.153 0.000 1.467 634 Q HN 0.267 nan 8.270 nan 0.000 0.401 635 P HA 0.011 nan 4.420 nan 0.000 0.237 635 P C 0.045 177.411 177.300 0.110 0.000 1.178 635 P CA 1.024 64.190 63.100 0.109 0.000 0.766 635 P CB 0.118 31.857 31.700 0.064 0.000 0.876 636 N N -2.776 116.019 118.700 0.158 0.000 2.471 636 N HA 0.266 5.006 4.740 -0.000 0.000 0.270 636 N C -0.428 175.279 175.510 0.327 0.000 1.490 636 N CA -0.314 52.833 53.050 0.161 0.000 0.850 636 N CB 0.210 38.715 38.487 0.031 0.000 1.411 636 N HN -0.064 nan 8.380 nan 0.000 0.488 637 M N 1.680 121.484 119.600 0.340 0.000 2.307 637 M HA 0.376 4.856 4.480 -0.000 0.000 0.279 637 M C -2.345 173.785 176.300 -0.283 0.000 1.080 637 M CA -0.394 54.911 55.300 0.008 0.000 0.964 637 M CB 2.050 34.591 32.600 -0.098 0.000 1.825 637 M HN 0.073 nan 8.290 nan 0.000 0.489 638 L N 4.244 125.122 121.223 -0.575 0.000 2.346 638 L HA 0.636 4.976 4.340 -0.000 0.000 0.274 638 L C -1.433 175.062 176.870 -0.625 0.000 1.007 638 L CA -0.645 53.860 54.840 -0.558 0.000 0.818 638 L CB 2.074 43.738 42.059 -0.658 0.000 1.284 638 L HN 0.647 nan 8.230 nan 0.000 0.424 639 F N 2.281 122.158 119.950 -0.120 0.000 2.307 639 F HA 0.389 4.916 4.527 -0.000 0.000 0.369 639 F C 0.056 175.799 175.800 -0.096 0.000 1.076 639 F CA -0.730 57.219 58.000 -0.085 0.000 1.149 639 F CB 1.044 40.013 39.000 -0.051 0.000 1.410 639 F HN -0.031 nan 8.300 nan 0.000 0.481 640 V N 2.059 121.963 119.914 -0.017 0.000 2.481 640 V HA 0.224 4.344 4.120 -0.000 0.000 0.286 640 V C 0.127 176.197 176.094 -0.040 0.000 1.042 640 V CA -0.932 61.335 62.300 -0.054 0.000 0.928 640 V CB 1.753 33.489 31.823 -0.145 0.000 0.986 640 V HN 0.653 nan 8.190 nan 0.000 0.462 641 E N 4.808 124.983 120.200 -0.042 0.000 2.014 641 E HA 0.322 4.672 4.350 -0.000 0.000 0.275 641 E C -0.249 176.279 176.600 -0.120 0.000 0.997 641 E CA -0.596 55.774 56.400 -0.050 0.000 0.804 641 E CB 0.512 30.194 29.700 -0.031 0.000 1.090 641 E HN 0.631 nan 8.360 nan 0.000 0.401 642 I N 7.322 127.798 120.570 -0.157 0.000 3.089 642 I HA -0.116 4.054 4.170 -0.000 0.000 0.321 642 I C -1.568 174.376 176.117 -0.288 0.000 1.222 642 I CA -0.586 60.514 61.300 -0.334 0.000 1.452 642 I CB -0.112 37.765 38.000 -0.206 0.000 1.321 642 I HN 0.461 nan 8.210 nan 0.000 0.539 643 P HA 0.087 nan 4.420 nan 0.000 0.274 643 P C -0.497 176.814 177.300 0.019 0.000 1.256 643 P CA -0.410 62.562 63.100 -0.214 0.000 0.795 643 P CB 0.794 32.305 31.700 -0.316 0.000 1.038 644 E N -0.086 120.160 120.200 0.077 0.000 2.371 644 E HA 0.101 4.451 4.350 -0.000 0.000 0.257 644 E C -1.012 175.622 176.600 0.058 0.000 1.134 644 E CA -0.473 55.973 56.400 0.077 0.000 0.919 644 E CB 0.343 30.077 29.700 0.056 0.000 1.025 644 E HN 0.342 nan 8.360 nan 0.000 0.438 645 Y N 0.960 121.043 120.300 -0.362 0.000 2.488 645 Y HA 0.223 4.773 4.550 -0.000 0.000 0.325 645 Y C 1.058 176.633 175.900 -0.540 0.000 1.204 645 Y CA -0.679 56.972 58.100 -0.749 0.000 1.229 645 Y CB 1.046 38.824 38.460 -1.137 0.000 1.274 645 Y HN 0.522 nan 8.280 nan 0.000 0.493 646 R N 0.895 120.406 120.500 -1.647 0.000 2.299 646 R HA 0.104 4.443 4.340 -0.000 0.000 0.197 646 R C -0.607 175.304 176.300 -0.649 0.000 0.971 646 R CA 0.870 56.369 56.100 -1.002 0.000 1.030 646 R CB -0.152 29.483 30.300 -1.108 0.000 0.932 646 R HN 0.451 nan 8.270 nan 0.000 0.477 647 N N 0.795 119.154 118.700 -0.569 0.000 2.701 647 N HA 0.036 4.776 4.740 -0.000 0.000 0.258 647 N C -0.179 175.346 175.510 0.025 0.000 1.262 647 N CA -0.500 52.461 53.050 -0.149 0.000 0.780 647 N CB 1.476 39.902 38.487 -0.102 0.000 1.380 647 N HN -0.037 nan 8.380 nan 0.000 0.548 648 K N 1.579 121.973 120.400 -0.010 0.000 2.209 648 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 648 K C -0.365 176.133 176.600 -0.170 0.000 1.048 648 K CA 1.330 57.533 56.287 -0.140 0.000 0.940 648 K CB -0.135 32.239 32.500 -0.210 0.000 0.729 648 K HN 0.647 nan 8.250 nan 0.000 0.451 649 H N 1.344 120.367 119.070 -0.079 0.000 3.001 649 H HA 0.173 4.729 4.556 -0.000 0.000 0.248 649 H C -0.101 175.202 175.328 -0.041 0.000 1.663 649 H CA -0.027 55.988 56.048 -0.056 0.000 1.258 649 H CB -0.820 28.916 29.762 -0.043 0.000 1.547 649 H HN 0.228 nan 8.280 nan 0.000 0.557 650 I N -2.585 117.987 120.570 0.004 0.000 2.437 650 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 650 I C 0.446 176.552 176.117 -0.019 0.000 0.984 650 I CA -1.070 60.233 61.300 0.004 0.000 1.214 650 I CB 1.909 39.900 38.000 -0.015 0.000 1.365 650 I HN -0.075 nan 8.210 nan 0.000 0.469 651 R N 3.253 123.750 120.500 -0.005 0.000 2.507 651 R HA 0.387 4.727 4.340 -0.000 0.000 0.298 651 R C -0.763 175.527 176.300 -0.016 0.000 0.999 651 R CA -0.120 55.972 56.100 -0.013 0.000 1.082 651 R CB 0.197 30.495 30.300 -0.003 0.000 1.246 651 R HN 0.788 nan 8.270 nan 0.000 0.553 652 T N 1.757 116.302 114.554 -0.016 0.000 3.159 652 T HA 0.235 4.585 4.350 -0.000 0.000 0.343 652 T C -2.896 171.799 174.700 -0.009 0.000 1.364 652 T CA -0.960 61.130 62.100 -0.016 0.000 1.102 652 T CB 3.001 71.865 68.868 -0.007 0.000 1.263 652 T HN -0.067 nan 8.240 nan 0.000 0.477 653 P HA 0.215 nan 4.420 nan 0.000 0.267 653 P C -0.980 176.342 177.300 0.036 0.000 1.201 653 P CA -0.193 62.935 63.100 0.047 0.000 0.775 653 P CB 0.556 32.298 31.700 0.070 0.000 0.854 654 V N 2.898 122.838 119.914 0.043 0.000 2.483 654 V HA 0.237 4.357 4.120 -0.000 0.000 0.297 654 V C 0.463 176.633 176.094 0.126 0.000 1.027 654 V CA -0.749 61.576 62.300 0.042 0.000 0.855 654 V CB 1.599 33.367 31.823 -0.093 0.000 0.995 654 V HN 0.429 nan 8.190 nan 0.000 0.424 655 K N 3.735 124.221 120.400 0.142 0.000 2.322 655 K HA 0.645 4.965 4.320 -0.000 0.000 0.283 655 K C -0.258 176.510 176.600 0.281 0.000 1.042 655 K CA -0.234 56.164 56.287 0.185 0.000 0.958 655 K CB 1.546 34.128 32.500 0.138 0.000 0.984 655 K HN 0.627 nan 8.250 nan 0.000 0.473 656 V N -0.596 119.537 119.914 0.365 0.000 3.105 656 V HA 0.565 4.685 4.120 -0.000 0.000 0.311 656 V C -1.118 175.196 176.094 0.367 0.000 1.287 656 V CA -1.099 61.474 62.300 0.456 0.000 1.066 656 V CB 2.142 34.403 31.823 0.731 0.000 1.105 656 V HN 0.793 nan 8.190 nan 0.000 0.462 657 N N -0.257 118.614 118.700 0.285 0.000 2.455 657 N HA 0.907 5.647 4.740 -0.000 0.000 0.278 657 N C -1.525 173.911 175.510 -0.123 0.000 1.291 657 N CA -0.357 52.720 53.050 0.045 0.000 0.780 657 N CB 2.403 40.883 38.487 -0.011 0.000 1.520 657 N HN 1.002 nan 8.380 nan 0.000 0.486 658 F N -0.829 118.845 119.950 -0.460 0.000 2.615 658 F HA 0.679 5.206 4.527 -0.000 0.000 0.312 658 F C -1.887 173.647 175.800 -0.442 0.000 1.119 658 F CA -1.187 56.313 58.000 -0.833 0.000 0.979 658 F CB 0.641 38.534 39.000 -1.844 0.000 1.266 658 F HN 0.497 nan 8.300 nan 0.000 0.444 659 Y N 1.046 121.254 120.300 -0.152 0.000 2.605 659 Y HA 0.884 5.434 4.550 -0.000 0.000 0.343 659 Y C -1.794 174.110 175.900 0.007 0.000 1.036 659 Y CA -2.491 55.531 58.100 -0.129 0.000 1.065 659 Y CB 1.063 39.443 38.460 -0.133 0.000 1.288 659 Y HN 0.550 nan 8.280 nan 0.000 0.481 660 V N 3.607 123.724 119.914 0.338 0.000 2.435 660 V HA 0.501 4.621 4.120 -0.000 0.000 0.290 660 V C -0.450 175.803 176.094 0.265 0.000 1.030 660 V CA -0.766 61.695 62.300 0.268 0.000 0.881 660 V CB 1.344 33.333 31.823 0.277 0.000 0.983 660 V HN 0.847 nan 8.190 nan 0.000 0.445 661 I N 3.718 124.426 120.570 0.231 0.000 2.545 661 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 661 I C -0.748 175.428 176.117 0.098 0.000 1.040 661 I CA -0.520 60.866 61.300 0.144 0.000 1.068 661 I CB 2.217 40.323 38.000 0.177 0.000 1.251 661 I HN 0.570 nan 8.210 nan 0.000 0.424 662 N N 6.123 124.858 118.700 0.059 0.000 3.012 662 N HA 0.428 5.168 4.740 -0.000 0.000 0.270 662 N C 0.242 175.765 175.510 0.023 0.000 1.469 662 N CA 0.493 53.571 53.050 0.046 0.000 0.928 662 N CB 1.334 39.846 38.487 0.042 0.000 1.219 662 N HN 1.033 nan 8.380 nan 0.000 0.492 663 G N 1.262 110.076 108.800 0.024 0.000 3.185 663 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 663 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 663 G C 0.363 175.267 174.900 0.006 0.000 1.754 663 G CA 0.367 45.474 45.100 0.011 0.000 1.225 663 G HN 0.436 nan 8.290 nan 0.000 0.539 664 K N -0.571 119.825 120.400 -0.007 0.000 2.639 664 K HA 0.305 4.625 4.320 -0.000 0.000 0.242 664 K C 0.657 177.235 176.600 -0.038 0.000 1.386 664 K CA -0.397 55.879 56.287 -0.017 0.000 0.780 664 K CB 0.330 32.821 32.500 -0.016 0.000 1.790 664 K HN 0.143 nan 8.250 nan 0.000 0.369 665 R N 2.450 122.928 120.500 -0.037 0.000 4.860 665 R HA 0.099 4.439 4.340 -0.000 0.000 0.191 665 R C -0.629 175.641 176.300 -0.050 0.000 1.936 665 R CA 0.348 56.419 56.100 -0.049 0.000 1.609 665 R CB 0.071 30.348 30.300 -0.039 0.000 1.392 665 R HN 0.161 nan 8.270 nan 0.000 0.844 666 K N 1.142 121.507 120.400 -0.058 0.000 3.394 666 K HA 0.214 4.534 4.320 -0.000 0.000 0.166 666 K C -0.266 176.297 176.600 -0.062 0.000 1.063 666 K CA -0.224 56.035 56.287 -0.047 0.000 0.764 666 K CB 1.264 33.753 32.500 -0.018 0.000 0.870 666 K HN 0.123 nan 8.250 nan 0.000 0.556 667 R N 0.890 121.314 120.500 -0.126 0.000 2.346 667 R HA 0.324 4.664 4.340 -0.000 0.000 0.311 667 R C 0.543 176.760 176.300 -0.138 0.000 0.983 667 R CA -0.288 55.691 56.100 -0.203 0.000 0.880 667 R CB 1.359 31.387 30.300 -0.454 0.000 1.100 667 R HN 0.269 nan 8.270 nan 0.000 0.453 668 S N 2.006 117.666 115.700 -0.067 0.000 2.632 668 S HA 0.127 4.597 4.470 -0.000 0.000 0.267 668 S C 0.222 174.773 174.600 -0.082 0.000 1.276 668 S CA -0.900 57.277 58.200 -0.038 0.000 0.998 668 S CB 1.028 64.252 63.200 0.040 0.000 0.953 668 S HN 0.506 nan 8.310 nan 0.000 0.547 669 Q N 1.787 121.535 119.800 -0.088 0.000 2.428 669 Q HA 0.160 4.500 4.340 -0.000 0.000 0.276 669 Q C -2.057 173.850 176.000 -0.156 0.000 1.059 669 Q CA -1.185 54.549 55.803 -0.116 0.000 0.923 669 Q CB 0.050 28.723 28.738 -0.109 0.000 1.283 669 Q HN 0.531 nan 8.270 nan 0.000 0.447 670 P HA -0.040 nan 4.420 nan 0.000 0.271 670 P C -1.081 175.920 177.300 -0.498 0.000 1.220 670 P CA 0.088 63.041 63.100 -0.246 0.000 0.768 670 P CB 0.777 32.378 31.700 -0.165 0.000 0.848 671 Q N 2.544 121.900 119.800 -0.740 0.000 2.257 671 Q HA 0.265 4.605 4.340 -0.000 0.000 0.255 671 Q C 0.447 176.000 176.000 -0.744 0.000 0.920 671 Q CA -0.429 54.805 55.803 -0.948 0.000 0.927 671 Q CB 0.594 28.353 28.738 -1.631 0.000 1.229 671 Q HN 0.524 nan 8.270 nan 0.000 0.433 672 H N 2.092 121.046 119.070 -0.194 0.000 2.732 672 H HA 0.327 4.883 4.556 -0.000 0.000 0.351 672 H C -0.656 174.792 175.328 0.199 0.000 1.090 672 H CA 0.302 56.353 56.048 0.005 0.000 1.431 672 H CB 0.537 30.304 29.762 0.008 0.000 1.447 672 H HN 0.508 nan 8.280 nan 0.000 0.582 673 F N 0.944 121.017 119.950 0.206 0.000 2.654 673 F HA 0.216 4.743 4.527 -0.000 0.000 0.314 673 F C -0.857 174.988 175.800 0.075 0.000 1.116 673 F CA -0.551 57.556 58.000 0.178 0.000 1.017 673 F CB 1.714 40.911 39.000 0.328 0.000 1.285 673 F HN 0.560 nan 8.300 nan 0.000 0.448 674 T N 1.413 115.788 114.554 -0.298 0.000 2.912 674 T HA 0.620 4.970 4.350 -0.000 0.000 0.288 674 T C -1.676 172.870 174.700 -0.256 0.000 1.030 674 T CA -0.519 61.511 62.100 -0.117 0.000 1.020 674 T CB 1.692 70.536 68.868 -0.041 0.000 1.056 674 T HN 0.438 nan 8.240 nan 0.000 0.480 675 Y N 0.988 121.276 120.300 -0.020 0.000 2.328 675 Y HA 0.391 4.941 4.550 -0.000 0.000 0.336 675 Y C 0.737 176.616 175.900 -0.035 0.000 0.960 675 Y CA -0.807 57.230 58.100 -0.106 0.000 1.134 675 Y CB 1.187 39.466 38.460 -0.302 0.000 1.166 675 Y HN 0.766 nan 8.280 nan 0.000 0.464 676 H N 4.641 123.747 119.070 0.061 0.000 2.525 676 H HA 0.240 4.796 4.556 -0.000 0.000 0.339 676 H C -2.093 173.209 175.328 -0.042 0.000 1.109 676 H CA -2.246 53.798 56.048 -0.008 0.000 1.352 676 H CB 0.990 30.744 29.762 -0.014 0.000 1.461 676 H HN 0.399 nan 8.280 nan 0.000 0.533 677 P HA -0.083 nan 4.420 nan 0.000 0.272 677 P C 0.612 177.881 177.300 -0.052 0.000 1.223 677 P CA -0.089 62.988 63.100 -0.037 0.000 0.784 677 P CB 1.129 32.805 31.700 -0.040 0.000 0.923 678 V N 0.000 119.832 119.914 -0.137 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 31.697 31.823 -0.210 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556