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 3kyo_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSMRYFSAA VSRPGRGEPR FIAMGYVDDT QFVRFDSDSA SPRMEPRAPW DATA SEQUENCE VEQEGPEYWE EETRNTKAHA QTDRMNLQTL RGYYNQSEAS SHTLQWMIGc DATA SEQUENCE DLGSDGRLIR GYERYAYDGK DYLALNEDLR SWTAADTAAQ ISKRKCEAAN DATA SEQUENCE VAEQRRAYLE GTcVEWLHRY LENGKEMLQR ADPPKTHVTH HPVFDYEATL DATA SEQUENCE RcWALGFYPA EIILTWQRDG EDQTQDVELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPLM LRW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.279 174.600 -0.535 0.000 1.055 2 S CA 0.000 58.006 58.200 -0.324 0.000 1.107 2 S CB 0.000 63.097 63.200 -0.171 0.000 0.593 3 H N 1.175 120.259 119.070 0.023 0.000 2.961 3 H HA 0.733 5.289 4.556 -0.000 0.000 0.371 3 H C -0.700 174.661 175.328 0.055 0.000 1.190 3 H CA -0.548 55.522 56.048 0.037 0.000 1.138 3 H CB 1.941 31.722 29.762 0.033 0.000 1.816 3 H HN 0.729 nan 8.280 nan 0.000 0.551 4 S N 1.544 117.369 115.700 0.209 0.000 2.546 4 S HA 0.612 5.082 4.470 -0.000 0.000 0.274 4 S C -0.732 173.972 174.600 0.173 0.000 1.121 4 S CA -0.932 57.362 58.200 0.157 0.000 0.887 4 S CB 2.655 65.917 63.200 0.103 0.000 1.094 4 S HN 0.593 nan 8.310 nan 0.000 0.474 5 M N 2.667 122.364 119.600 0.163 0.000 2.383 5 M HA 0.636 5.116 4.480 -0.000 0.000 0.325 5 M C -1.330 175.022 176.300 0.086 0.000 1.092 5 M CA -0.407 54.999 55.300 0.177 0.000 0.961 5 M CB 1.456 34.203 32.600 0.245 0.000 1.672 5 M HN 0.780 nan 8.290 nan 0.000 0.438 6 R N 3.562 124.059 120.500 -0.006 0.000 2.621 6 R HA 0.439 4.778 4.340 -0.000 0.000 0.284 6 R C -2.063 173.969 176.300 -0.447 0.000 0.998 6 R CA -0.595 55.328 56.100 -0.294 0.000 0.895 6 R CB 1.967 31.974 30.300 -0.489 0.000 1.195 6 R HN 0.716 nan 8.270 nan 0.000 0.450 7 Y N 1.280 121.343 120.300 -0.396 0.000 2.446 7 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 7 Y C -0.153 175.369 175.900 -0.630 0.000 1.055 7 Y CA -0.449 57.507 58.100 -0.239 0.000 1.101 7 Y CB 1.680 40.176 38.460 0.061 0.000 1.221 7 Y HN 0.395 nan 8.280 nan 0.000 0.460 8 F N 0.484 120.609 119.950 0.291 0.000 2.599 8 F HA 0.687 5.214 4.527 -0.000 0.000 0.311 8 F C -0.395 175.627 175.800 0.370 0.000 1.076 8 F CA -0.818 57.312 58.000 0.217 0.000 0.937 8 F CB 2.439 41.517 39.000 0.129 0.000 1.282 8 F HN 0.384 nan 8.300 nan 0.000 0.460 9 S N 1.013 117.048 115.700 0.558 0.000 2.570 9 S HA 0.946 5.415 4.470 -0.000 0.000 0.270 9 S C -1.575 173.079 174.600 0.091 0.000 1.149 9 S CA -0.762 57.544 58.200 0.177 0.000 0.837 9 S CB 1.882 65.100 63.200 0.031 0.000 1.124 9 S HN 1.219 nan 8.310 nan 0.000 0.465 10 A N 0.707 123.425 122.820 -0.169 0.000 2.427 10 A HA 0.921 5.241 4.320 -0.000 0.000 0.298 10 A C -0.451 177.074 177.584 -0.100 0.000 1.036 10 A CA -0.433 51.574 52.037 -0.050 0.000 0.701 10 A CB 1.302 20.295 19.000 -0.012 0.000 1.250 10 A HN 1.937 nan 8.150 nan 0.000 0.412 11 A N 1.748 124.621 122.820 0.088 0.000 2.304 11 A HA 0.687 5.007 4.320 -0.000 0.000 0.314 11 A C -0.943 176.725 177.584 0.139 0.000 1.187 11 A CA -0.458 51.697 52.037 0.197 0.000 0.810 11 A CB 0.983 20.155 19.000 0.286 0.000 1.183 11 A HN 1.290 nan 8.150 nan 0.000 0.487 12 V N 3.287 123.269 119.914 0.113 0.000 2.409 12 V HA 0.397 4.516 4.120 -0.000 0.000 0.290 12 V C 0.520 176.658 176.094 0.074 0.000 1.017 12 V CA -0.405 61.942 62.300 0.078 0.000 0.841 12 V CB 1.335 33.182 31.823 0.040 0.000 1.003 12 V HN 1.062 nan 8.190 nan 0.000 0.426 13 S N 5.228 120.977 115.700 0.081 0.000 2.592 13 S HA 0.600 5.070 4.470 -0.000 0.000 0.271 13 S C 0.057 174.676 174.600 0.032 0.000 1.326 13 S CA -0.736 57.506 58.200 0.071 0.000 1.024 13 S CB 0.746 64.011 63.200 0.109 0.000 0.921 13 S HN 0.874 nan 8.310 nan 0.000 0.527 14 R N 0.125 120.642 120.500 0.028 0.000 2.607 14 R HA 0.400 4.740 4.340 -0.000 0.000 0.278 14 R C -3.413 172.893 176.300 0.011 0.000 1.637 14 R CA -1.830 54.275 56.100 0.010 0.000 1.325 14 R CB 0.253 30.558 30.300 0.008 0.000 1.211 14 R HN 0.324 nan 8.270 nan 0.000 0.565 15 P HA -0.022 nan 4.420 nan 0.000 0.261 15 P C 0.947 178.252 177.300 0.009 0.000 1.183 15 P CA 1.593 64.702 63.100 0.015 0.000 0.761 15 P CB 0.780 32.487 31.700 0.012 0.000 0.785 16 G N 3.483 112.290 108.800 0.011 0.000 2.196 16 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.268 16 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.268 16 G C 0.601 175.504 174.900 0.005 0.000 0.975 16 G CA 0.012 45.116 45.100 0.007 0.000 0.648 16 G HN 0.608 nan 8.290 nan 0.000 0.538 17 R N -0.001 120.503 120.500 0.006 0.000 2.767 17 R HA 0.494 4.834 4.340 -0.000 0.000 0.377 17 R C 1.182 177.487 176.300 0.008 0.000 1.151 17 R CA 0.278 56.381 56.100 0.005 0.000 1.046 17 R CB 0.377 30.679 30.300 0.003 0.000 1.404 17 R HN 1.349 nan 8.270 nan 0.000 0.580 18 G N 1.987 110.792 108.800 0.010 0.000 2.660 18 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.215 18 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.215 18 G C -0.464 174.446 174.900 0.017 0.000 1.345 18 G CA -0.474 44.633 45.100 0.011 0.000 0.877 18 G HN 0.455 nan 8.290 nan 0.000 0.549 19 E N 0.391 120.603 120.200 0.019 0.000 2.374 19 E HA 0.541 4.891 4.350 -0.000 0.000 0.260 19 E C -2.422 174.203 176.600 0.041 0.000 1.101 19 E CA -1.397 55.018 56.400 0.025 0.000 0.907 19 E CB 0.543 30.254 29.700 0.019 0.000 1.014 19 E HN 0.310 nan 8.360 nan 0.000 0.427 20 P HA -0.082 nan 4.420 nan 0.000 0.265 20 P C -0.639 176.722 177.300 0.103 0.000 1.187 20 P CA 0.235 63.381 63.100 0.077 0.000 0.766 20 P CB 0.433 32.189 31.700 0.093 0.000 0.820 21 R N 2.843 123.403 120.500 0.099 0.000 2.543 21 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 21 R C -1.111 175.311 176.300 0.203 0.000 1.074 21 R CA -0.131 56.041 56.100 0.120 0.000 1.076 21 R CB 0.024 30.366 30.300 0.068 0.000 0.993 21 R HN 0.386 nan 8.270 nan 0.000 0.459 22 F N 6.444 126.442 119.950 0.080 0.000 2.539 22 F HA 0.409 4.935 4.527 -0.000 0.000 0.318 22 F C -0.677 175.239 175.800 0.193 0.000 1.135 22 F CA -0.956 57.110 58.000 0.109 0.000 0.915 22 F CB 1.058 40.117 39.000 0.098 0.000 1.176 22 F HN 0.432 nan 8.300 nan 0.000 0.440 23 I N 3.113 123.459 120.570 -0.374 0.000 2.603 23 I HA 0.996 5.166 4.170 -0.000 0.000 0.300 23 I C -1.358 174.491 176.117 -0.446 0.000 1.017 23 I CA -0.883 60.294 61.300 -0.206 0.000 1.098 23 I CB 1.988 39.947 38.000 -0.068 0.000 1.279 23 I HN 0.713 nan 8.210 nan 0.000 0.437 24 A N 7.745 130.542 122.820 -0.038 0.000 2.488 24 A HA 0.889 5.209 4.320 -0.000 0.000 0.298 24 A C -0.674 177.042 177.584 0.221 0.000 1.044 24 A CA -0.618 51.463 52.037 0.073 0.000 0.693 24 A CB 2.070 21.141 19.000 0.118 0.000 1.272 24 A HN 0.894 nan 8.150 nan 0.000 0.402 25 M N 1.224 121.004 119.600 0.301 0.000 2.520 25 M HA 0.786 5.266 4.480 -0.000 0.000 0.280 25 M C -0.467 175.987 176.300 0.256 0.000 1.232 25 M CA -0.262 55.174 55.300 0.226 0.000 0.892 25 M CB 1.120 33.846 32.600 0.211 0.000 1.728 25 M HN 1.180 nan 8.290 nan 0.000 0.475 26 G N 1.171 109.873 108.800 -0.163 0.000 2.482 26 G HA2 0.745 4.705 3.960 -0.000 0.000 0.317 26 G HA3 0.745 4.705 3.960 -0.000 0.000 0.317 26 G C -2.402 172.216 174.900 -0.470 0.000 1.241 26 G CA -0.344 44.440 45.100 -0.527 0.000 0.967 26 G HN 0.631 nan 8.290 nan 0.000 0.482 27 Y N -0.122 120.221 120.300 0.072 0.000 2.512 27 Y HA 0.516 5.066 4.550 -0.000 0.000 0.348 27 Y C -0.140 176.048 175.900 0.480 0.000 0.990 27 Y CA -0.846 57.491 58.100 0.396 0.000 1.033 27 Y CB 2.877 41.537 38.460 0.334 0.000 1.259 27 Y HN 0.357 nan 8.280 nan 0.000 0.461 28 V N 4.328 124.595 119.914 0.589 0.000 2.357 28 V HA 0.311 4.431 4.120 -0.000 0.000 0.284 28 V C -0.331 175.990 176.094 0.377 0.000 1.018 28 V CA -0.735 61.769 62.300 0.341 0.000 0.841 28 V CB 0.537 32.429 31.823 0.115 0.000 0.991 28 V HN 0.964 nan 8.190 nan 0.000 0.437 29 D N 3.458 124.047 120.400 0.315 0.000 3.307 29 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 29 D C 0.447 176.951 176.300 0.339 0.000 1.363 29 D CA 1.347 55.513 54.000 0.276 0.000 1.100 29 D CB -0.263 40.710 40.800 0.288 0.000 0.616 29 D HN 0.649 nan 8.370 nan 0.000 0.719 30 D N 0.340 120.940 120.400 0.334 0.000 2.319 30 D HA 0.093 4.733 4.640 -0.000 0.000 0.230 30 D C -0.134 176.540 176.300 0.623 0.000 1.094 30 D CA 0.645 54.883 54.000 0.396 0.000 0.856 30 D CB -0.072 40.886 40.800 0.264 0.000 0.915 30 D HN 0.065 nan 8.370 nan 0.000 0.517 31 T N 1.035 115.966 114.554 0.628 0.000 2.743 31 T HA 0.145 4.495 4.350 -0.000 0.000 0.292 31 T C 0.123 175.035 174.700 0.354 0.000 0.972 31 T CA -0.530 61.882 62.100 0.520 0.000 0.967 31 T CB 1.870 71.056 68.868 0.531 0.000 0.926 31 T HN -0.008 nan 8.240 nan 0.000 0.459 32 Q N 2.612 122.404 119.800 -0.014 0.000 2.337 32 Q HA 0.227 4.566 4.340 -0.000 0.000 0.270 32 Q C -0.054 175.837 176.000 -0.182 0.000 1.002 32 Q CA 0.048 55.483 55.803 -0.612 0.000 0.888 32 Q CB 0.302 28.660 28.738 -0.633 0.000 1.222 32 Q HN 0.839 nan 8.270 nan 0.000 0.400 33 F N 2.304 122.053 119.950 -0.335 0.000 2.831 33 F HA 0.323 4.849 4.527 -0.000 0.000 0.334 33 F C -0.668 175.029 175.800 -0.173 0.000 1.071 33 F CA -0.458 57.325 58.000 -0.362 0.000 1.172 33 F CB 0.486 39.147 39.000 -0.564 0.000 1.054 33 F HN 0.179 nan 8.300 nan 0.000 0.572 34 V N -0.090 119.458 119.914 -0.610 0.000 3.012 34 V HA 0.776 4.896 4.120 -0.000 0.000 0.307 34 V C -1.046 174.970 176.094 -0.130 0.000 1.166 34 V CA -1.152 61.019 62.300 -0.215 0.000 0.974 34 V CB 1.829 33.584 31.823 -0.114 0.000 1.040 34 V HN 0.486 nan 8.190 nan 0.000 0.428 35 R N 2.898 123.415 120.500 0.029 0.000 2.584 35 R HA 0.755 5.094 4.340 -0.000 0.000 0.276 35 R C -2.447 173.965 176.300 0.187 0.000 1.046 35 R CA -0.524 55.623 56.100 0.077 0.000 0.906 35 R CB 2.256 32.559 30.300 0.006 0.000 1.215 35 R HN 0.945 nan 8.270 nan 0.000 0.449 36 F N 3.092 123.074 119.950 0.053 0.000 2.540 36 F HA 0.546 5.073 4.527 -0.000 0.000 0.317 36 F C -1.441 174.389 175.800 0.049 0.000 1.104 36 F CA -0.614 57.429 58.000 0.073 0.000 0.913 36 F CB 2.051 41.129 39.000 0.130 0.000 1.170 36 F HN 0.543 nan 8.300 nan 0.000 0.450 37 D N 2.585 122.676 120.400 -0.515 0.000 2.855 37 D HA 0.154 4.794 4.640 -0.000 0.000 0.241 37 D C 0.384 176.393 176.300 -0.485 0.000 1.277 37 D CA -0.020 53.806 54.000 -0.289 0.000 0.918 37 D CB 2.220 42.933 40.800 -0.145 0.000 1.462 37 D HN 0.573 nan 8.370 nan 0.000 0.559 38 S N 2.264 117.866 115.700 -0.163 0.000 2.469 38 S HA -0.136 4.333 4.470 -0.000 0.000 0.238 38 S C 0.940 175.492 174.600 -0.080 0.000 0.998 38 S CA 0.748 58.910 58.200 -0.063 0.000 0.957 38 S CB 0.131 63.453 63.200 0.203 0.000 0.764 38 S HN 0.364 nan 8.310 nan 0.000 0.514 39 D N 1.575 121.927 120.400 -0.080 0.000 2.349 39 D HA 0.241 4.881 4.640 -0.000 0.000 0.224 39 D C 0.146 176.395 176.300 -0.084 0.000 1.029 39 D CA 0.162 54.128 54.000 -0.057 0.000 0.879 39 D CB 0.133 40.910 40.800 -0.037 0.000 0.906 39 D HN 0.347 nan 8.370 nan 0.000 0.528 40 S N -0.073 115.543 115.700 -0.139 0.000 2.585 40 S HA 0.327 4.797 4.470 -0.000 0.000 0.273 40 S C 1.494 176.034 174.600 -0.101 0.000 1.339 40 S CA -0.162 57.959 58.200 -0.132 0.000 1.028 40 S CB 1.766 64.853 63.200 -0.189 0.000 0.906 40 S HN 0.204 nan 8.310 nan 0.000 0.528 41 A N 2.075 124.849 122.820 -0.076 0.000 1.892 41 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 41 A C 1.378 178.930 177.584 -0.053 0.000 1.188 41 A CA 1.754 53.758 52.037 -0.055 0.000 0.631 41 A CB -0.321 18.653 19.000 -0.045 0.000 0.822 41 A HN 0.696 nan 8.150 nan 0.000 0.447 42 S N 0.286 115.947 115.700 -0.064 0.000 2.542 42 S HA 0.533 5.003 4.470 -0.000 0.000 0.245 42 S C -3.144 171.406 174.600 -0.084 0.000 1.325 42 S CA -1.660 56.510 58.200 -0.050 0.000 1.176 42 S CB 0.617 63.798 63.200 -0.030 0.000 1.045 42 S HN 0.054 nan 8.310 nan 0.000 0.481 43 P HA 0.259 nan 4.420 nan 0.000 0.267 43 P C -0.564 176.684 177.300 -0.086 0.000 1.209 43 P CA 0.112 63.038 63.100 -0.290 0.000 0.763 43 P CB 0.269 31.756 31.700 -0.356 0.000 0.816 44 R N 1.889 122.331 120.500 -0.097 0.000 2.716 44 R HA 0.659 4.998 4.340 -0.000 0.000 0.271 44 R C -1.121 175.377 176.300 0.331 0.000 1.028 44 R CA -1.273 54.963 56.100 0.227 0.000 0.883 44 R CB 0.611 30.991 30.300 0.134 0.000 1.250 44 R HN 0.168 nan 8.270 nan 0.000 0.465 45 M N 1.758 121.635 119.600 0.461 0.000 2.188 45 M HA 0.227 4.707 4.480 -0.000 0.000 0.354 45 M C -0.918 175.578 176.300 0.326 0.000 1.342 45 M CA 0.899 56.466 55.300 0.445 0.000 1.117 45 M CB 0.565 33.426 32.600 0.436 0.000 1.670 45 M HN 0.596 nan 8.290 nan 0.000 0.466 46 E N 6.161 126.460 120.200 0.164 0.000 2.277 46 E HA 0.573 4.923 4.350 -0.000 0.000 0.266 46 E C -2.549 173.997 176.600 -0.090 0.000 0.901 46 E CA -2.110 54.219 56.400 -0.119 0.000 0.782 46 E CB 1.491 31.121 29.700 -0.117 0.000 1.228 46 E HN 0.459 nan 8.360 nan 0.000 0.424 47 P HA 0.176 nan 4.420 nan 0.000 0.278 47 P C -0.302 176.932 177.300 -0.110 0.000 1.238 47 P CA -0.282 62.764 63.100 -0.091 0.000 0.794 47 P CB 1.093 32.672 31.700 -0.202 0.000 0.955 48 R N 0.317 120.749 120.500 -0.114 0.000 2.541 48 R HA 0.468 4.808 4.340 -0.000 0.000 0.332 48 R C 0.058 176.241 176.300 -0.196 0.000 0.951 48 R CA -0.149 55.863 56.100 -0.146 0.000 1.136 48 R CB 0.881 31.091 30.300 -0.149 0.000 1.449 48 R HN 0.572 nan 8.270 nan 0.000 0.531 49 A N 0.915 123.541 122.820 -0.323 0.000 2.475 49 A HA 0.616 4.936 4.320 -0.000 0.000 0.301 49 A C -2.235 175.035 177.584 -0.523 0.000 1.059 49 A CA -1.278 50.444 52.037 -0.526 0.000 0.710 49 A CB 1.878 20.247 19.000 -1.052 0.000 1.288 49 A HN -0.204 nan 8.150 nan 0.000 0.408 50 P HA -0.141 nan 4.420 nan 0.000 0.216 50 P C 1.293 178.543 177.300 -0.082 0.000 1.150 50 P CA 1.578 64.590 63.100 -0.148 0.000 0.837 50 P CB -0.074 31.614 31.700 -0.020 0.000 0.786 51 W N -1.369 119.966 121.300 0.059 0.000 2.699 51 W HA 0.116 4.776 4.660 -0.000 0.000 0.249 51 W C 1.206 177.782 176.519 0.094 0.000 1.280 51 W CA 0.111 57.490 57.345 0.056 0.000 1.345 51 W CB -1.411 28.063 29.460 0.023 0.000 1.128 51 W HN -0.189 nan 8.180 nan 0.000 0.642 52 V N 1.594 121.524 119.914 0.027 0.000 3.506 52 V HA -0.077 4.043 4.120 -0.000 0.000 0.263 52 V C 1.898 178.167 176.094 0.292 0.000 1.203 52 V CA 1.238 63.644 62.300 0.177 0.000 1.133 52 V CB -0.118 31.777 31.823 0.120 0.000 0.802 52 V HN 0.014 nan 8.190 nan 0.000 0.459 53 E N 0.248 120.574 120.200 0.210 0.000 2.338 53 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 53 E C 1.987 178.724 176.600 0.229 0.000 1.007 53 E CA 1.158 57.692 56.400 0.225 0.000 0.849 53 E CB 0.006 29.751 29.700 0.076 0.000 0.774 53 E HN 0.866 nan 8.360 nan 0.000 0.506 54 Q N 0.985 120.898 119.800 0.189 0.000 2.436 54 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 54 Q C 0.167 176.262 176.000 0.158 0.000 0.965 54 Q CA 0.535 56.430 55.803 0.154 0.000 0.910 54 Q CB 0.081 28.892 28.738 0.122 0.000 0.980 54 Q HN 0.016 nan 8.270 nan 0.000 0.491 55 E N 1.649 121.938 120.200 0.149 0.000 2.392 55 E HA 0.201 4.551 4.350 -0.000 0.000 0.264 55 E C 0.248 176.991 176.600 0.238 0.000 1.024 55 E CA 0.481 56.892 56.400 0.017 0.000 0.903 55 E CB 0.750 30.054 29.700 -0.661 0.000 0.963 55 E HN 0.371 nan 8.360 nan 0.000 0.432 56 G N 2.149 111.075 108.800 0.209 0.000 2.588 56 G HA2 0.202 4.162 3.960 -0.000 0.000 0.281 56 G HA3 0.202 4.162 3.960 -0.000 0.000 0.281 56 G C -1.620 173.520 174.900 0.399 0.000 1.236 56 G CA -0.983 44.286 45.100 0.281 0.000 0.969 56 G HN 0.277 nan 8.290 nan 0.000 0.504 57 P HA -0.055 nan 4.420 nan 0.000 0.216 57 P C 1.379 178.856 177.300 0.296 0.000 1.150 57 P CA 1.195 64.509 63.100 0.358 0.000 0.837 57 P CB 0.232 32.062 31.700 0.218 0.000 0.786 58 E N -1.851 118.478 120.200 0.215 0.000 2.153 58 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 58 E C 1.929 178.610 176.600 0.135 0.000 0.988 58 E CA 0.859 57.353 56.400 0.156 0.000 0.811 58 E CB -0.664 29.116 29.700 0.133 0.000 0.746 58 E HN 0.332 nan 8.360 nan 0.000 0.466 59 Y N -0.528 119.768 120.300 -0.006 0.000 2.133 59 Y HA -0.246 4.304 4.550 -0.000 0.000 0.287 59 Y C 1.564 177.309 175.900 -0.257 0.000 1.134 59 Y CA 1.673 59.656 58.100 -0.194 0.000 1.133 59 Y CB -0.295 37.948 38.460 -0.361 0.000 0.987 59 Y HN 0.055 nan 8.280 nan 0.000 0.502 60 W N 0.903 122.366 121.300 0.272 0.000 2.388 60 W HA -0.081 4.579 4.660 -0.000 0.000 0.294 60 W C 2.262 178.810 176.519 0.049 0.000 1.212 60 W CA 1.436 58.881 57.345 0.167 0.000 1.271 60 W CB -0.302 29.282 29.460 0.206 0.000 1.126 60 W HN 0.105 nan 8.180 nan 0.000 0.535 61 E N 0.143 120.488 120.200 0.242 0.000 2.106 61 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 61 E C 1.881 178.503 176.600 0.036 0.000 0.984 61 E CA 1.382 57.864 56.400 0.138 0.000 0.806 61 E CB -0.219 29.553 29.700 0.120 0.000 0.750 61 E HN 0.393 nan 8.360 nan 0.000 0.458 62 E N 0.731 120.905 120.200 -0.043 0.000 2.072 62 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 62 E C 1.777 178.269 176.600 -0.180 0.000 0.982 62 E CA 0.705 57.037 56.400 -0.113 0.000 0.803 62 E CB 0.254 29.867 29.700 -0.146 0.000 0.755 62 E HN 0.081 nan 8.360 nan 0.000 0.453 63 E N 0.170 120.205 120.200 -0.274 0.000 2.110 63 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 63 E C 2.153 178.685 176.600 -0.112 0.000 0.988 63 E CA 1.413 57.641 56.400 -0.285 0.000 0.804 63 E CB -0.477 28.977 29.700 -0.409 0.000 0.745 63 E HN 0.267 nan 8.360 nan 0.000 0.458 64 T N 1.030 115.590 114.554 0.009 0.000 2.777 64 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 64 T C 1.990 176.681 174.700 -0.015 0.000 1.040 64 T CA 1.509 63.657 62.100 0.081 0.000 1.141 64 T CB -0.088 68.890 68.868 0.184 0.000 0.868 64 T HN 0.135 nan 8.240 nan 0.000 0.444 65 R N 1.147 121.628 120.500 -0.032 0.000 2.073 65 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 65 R C 2.205 178.436 176.300 -0.116 0.000 1.134 65 R CA 1.644 57.711 56.100 -0.056 0.000 0.952 65 R CB -0.179 30.094 30.300 -0.045 0.000 0.850 65 R HN 0.232 nan 8.270 nan 0.000 0.433 66 N N -0.435 118.176 118.700 -0.148 0.000 2.188 66 N HA -0.103 4.636 4.740 -0.000 0.000 0.184 66 N C 1.593 176.972 175.510 -0.218 0.000 1.018 66 N CA 1.940 54.877 53.050 -0.189 0.000 0.858 66 N CB -0.512 37.844 38.487 -0.218 0.000 0.989 66 N HN 0.260 nan 8.380 nan 0.000 0.426 67 T N 1.296 115.702 114.554 -0.246 0.000 2.821 67 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 67 T C 1.801 176.197 174.700 -0.507 0.000 1.046 67 T CA 1.022 62.913 62.100 -0.349 0.000 1.139 67 T CB -0.003 68.556 68.868 -0.516 0.000 0.871 67 T HN 0.294 nan 8.240 nan 0.000 0.454 68 K N 1.242 121.402 120.400 -0.401 0.000 2.097 68 K HA 0.026 4.346 4.320 -0.000 0.000 0.206 68 K C 2.681 179.117 176.600 -0.273 0.000 1.049 68 K CA 1.165 57.281 56.287 -0.285 0.000 0.933 68 K CB -0.286 32.163 32.500 -0.085 0.000 0.717 68 K HN 0.282 nan 8.250 nan 0.000 0.442 69 A N 0.982 123.671 122.820 -0.218 0.000 1.877 69 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 69 A C 1.975 179.428 177.584 -0.217 0.000 1.186 69 A CA 1.660 53.584 52.037 -0.188 0.000 0.620 69 A CB -0.927 17.978 19.000 -0.159 0.000 0.822 69 A HN 0.447 nan 8.150 nan 0.000 0.443 70 H N -0.547 118.280 119.070 -0.406 0.000 2.319 70 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 70 H C 2.351 177.254 175.328 -0.710 0.000 1.097 70 H CA 1.215 56.974 56.048 -0.481 0.000 1.285 70 H CB -0.026 29.475 29.762 -0.435 0.000 1.368 70 H HN 0.475 nan 8.280 nan 0.000 0.495 71 A N 0.745 122.919 122.820 -1.077 0.000 1.908 71 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 71 A C 2.337 179.551 177.584 -0.616 0.000 1.181 71 A CA 1.692 52.847 52.037 -1.470 0.000 0.627 71 A CB -0.425 17.938 19.000 -1.063 0.000 0.818 71 A HN 0.493 nan 8.150 nan 0.000 0.445 72 Q N -0.716 118.857 119.800 -0.377 0.000 2.119 72 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 72 Q C 2.217 178.114 176.000 -0.172 0.000 0.972 72 Q CA 1.931 57.606 55.803 -0.213 0.000 0.847 72 Q CB -0.920 27.726 28.738 -0.154 0.000 0.903 72 Q HN 0.685 nan 8.270 nan 0.000 0.433 73 T N 1.463 115.913 114.554 -0.172 0.000 2.777 73 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 73 T C 1.130 175.773 174.700 -0.096 0.000 1.040 73 T CA 1.429 63.459 62.100 -0.116 0.000 1.141 73 T CB -0.131 68.680 68.868 -0.096 0.000 0.868 73 T HN 0.171 nan 8.240 nan 0.000 0.444 74 D N 0.603 120.932 120.400 -0.118 0.000 2.234 74 D HA 0.048 4.687 4.640 -0.000 0.000 0.205 74 D C 2.346 178.627 176.300 -0.031 0.000 0.962 74 D CA 0.523 54.499 54.000 -0.041 0.000 0.855 74 D CB -0.101 40.718 40.800 0.032 0.000 0.951 74 D HN 0.297 nan 8.370 nan 0.000 0.500 75 R N -0.137 120.320 120.500 -0.072 0.000 2.081 75 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 75 R C 2.123 178.392 176.300 -0.052 0.000 1.131 75 R CA 0.885 56.962 56.100 -0.039 0.000 0.960 75 R CB -0.115 30.154 30.300 -0.051 0.000 0.856 75 R HN 0.190 nan 8.270 nan 0.000 0.436 76 M N 0.697 120.252 119.600 -0.076 0.000 2.175 76 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 76 M C 1.539 177.769 176.300 -0.118 0.000 1.063 76 M CA 1.379 56.625 55.300 -0.090 0.000 1.119 76 M CB -0.987 31.558 32.600 -0.092 0.000 1.377 76 M HN 0.086 nan 8.290 nan 0.000 0.415 77 N N 0.933 119.564 118.700 -0.113 0.000 2.166 77 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 77 N C 1.909 177.306 175.510 -0.189 0.000 1.019 77 N CA 1.040 53.995 53.050 -0.159 0.000 0.856 77 N CB -0.434 37.988 38.487 -0.108 0.000 0.993 77 N HN 0.368 nan 8.380 nan 0.000 0.426 78 L N 1.035 122.202 121.223 -0.092 0.000 2.083 78 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 78 L C 2.431 179.240 176.870 -0.101 0.000 1.083 78 L CA 1.034 55.844 54.840 -0.049 0.000 0.752 78 L CB -0.245 41.849 42.059 0.058 0.000 0.899 78 L HN 0.170 nan 8.230 nan 0.000 0.433 79 Q N -0.625 119.108 119.800 -0.111 0.000 2.046 79 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 79 Q C 2.251 178.119 176.000 -0.220 0.000 0.975 79 Q CA 2.034 57.764 55.803 -0.121 0.000 0.836 79 Q CB -0.647 28.034 28.738 -0.095 0.000 0.896 79 Q HN 0.474 nan 8.270 nan 0.000 0.428 80 T N 2.330 116.700 114.554 -0.307 0.000 2.665 80 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 80 T C 2.111 176.348 174.700 -0.772 0.000 1.035 80 T CA 1.163 62.941 62.100 -0.537 0.000 1.151 80 T CB -0.340 68.185 68.868 -0.571 0.000 0.862 80 T HN 0.147 nan 8.240 nan 0.000 0.438 81 L N 0.189 121.019 121.223 -0.655 0.000 2.141 81 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 81 L C 2.915 179.604 176.870 -0.301 0.000 1.094 81 L CA 1.144 55.605 54.840 -0.632 0.000 0.763 81 L CB -0.446 41.043 42.059 -0.950 0.000 0.908 81 L HN 0.144 nan 8.230 nan 0.000 0.437 82 R N -0.107 120.260 120.500 -0.222 0.000 2.103 82 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 82 R C 2.324 178.590 176.300 -0.057 0.000 1.142 82 R CA 1.535 57.578 56.100 -0.095 0.000 0.960 82 R CB -0.850 29.406 30.300 -0.073 0.000 0.858 82 R HN 0.481 nan 8.270 nan 0.000 0.439 83 G N 0.139 108.856 108.800 -0.138 0.000 2.421 83 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 83 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 83 G C 0.985 175.893 174.900 0.014 0.000 1.171 83 G CA 0.578 45.631 45.100 -0.078 0.000 0.775 83 G HN 0.235 nan 8.290 nan 0.000 0.543 84 Y N -0.186 120.008 120.300 -0.177 0.000 2.165 84 Y HA -0.039 4.511 4.550 -0.000 0.000 0.286 84 Y C 2.161 177.868 175.900 -0.321 0.000 1.155 84 Y CA 0.205 58.121 58.100 -0.307 0.000 1.164 84 Y CB -0.859 37.305 38.460 -0.493 0.000 0.978 84 Y HN 0.365 nan 8.280 nan 0.000 0.513 85 Y N 0.033 120.411 120.300 0.129 0.000 2.468 85 Y HA 0.110 4.660 4.550 -0.000 0.000 0.268 85 Y C 0.279 176.220 175.900 0.068 0.000 1.177 85 Y CA -0.309 57.853 58.100 0.104 0.000 1.265 85 Y CB -0.122 38.416 38.460 0.130 0.000 1.103 85 Y HN 0.063 nan 8.280 nan 0.000 0.522 86 N N 1.781 120.574 118.700 0.154 0.000 2.727 86 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 86 N C -0.941 174.631 175.510 0.104 0.000 1.040 86 N CA 0.756 53.868 53.050 0.103 0.000 0.712 86 N CB -1.391 37.153 38.487 0.095 0.000 0.912 86 N HN 0.549 nan 8.380 nan 0.000 0.545 87 Q N -0.147 119.709 119.800 0.093 0.000 2.274 87 Q HA 0.539 4.879 4.340 -0.000 0.000 0.260 87 Q C 0.499 176.549 176.000 0.083 0.000 0.974 87 Q CA -0.690 55.168 55.803 0.092 0.000 0.876 87 Q CB 1.528 30.290 28.738 0.040 0.000 1.297 87 Q HN 0.408 nan 8.270 nan 0.000 0.446 88 S N 0.670 116.432 115.700 0.105 0.000 2.661 88 S HA 0.145 4.615 4.470 -0.000 0.000 0.265 88 S C 0.431 175.095 174.600 0.106 0.000 1.225 88 S CA -0.586 57.665 58.200 0.085 0.000 0.986 88 S CB 0.708 63.951 63.200 0.072 0.000 1.008 88 S HN 0.672 nan 8.310 nan 0.000 0.565 89 E N 0.023 120.267 120.200 0.074 0.000 2.494 89 E HA 0.154 4.504 4.350 -0.000 0.000 0.193 89 E C 1.654 178.294 176.600 0.068 0.000 1.074 89 E CA 0.321 56.766 56.400 0.074 0.000 0.867 89 E CB -0.235 29.492 29.700 0.045 0.000 0.924 89 E HN 0.703 nan 8.360 nan 0.000 0.502 90 A N 1.006 123.866 122.820 0.066 0.000 1.970 90 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 90 A C 1.355 178.945 177.584 0.011 0.000 1.170 90 A CA 0.541 52.599 52.037 0.036 0.000 0.645 90 A CB 0.179 19.198 19.000 0.032 0.000 0.816 90 A HN 0.225 nan 8.150 nan 0.000 0.447 91 S N -1.084 114.621 115.700 0.008 0.000 2.621 91 S HA 0.577 5.047 4.470 -0.000 0.000 0.302 91 S C -0.091 174.360 174.600 -0.249 0.000 1.093 91 S CA -0.286 57.837 58.200 -0.128 0.000 1.017 91 S CB 1.515 64.594 63.200 -0.200 0.000 1.077 91 S HN 0.287 nan 8.310 nan 0.000 0.517 92 S N 0.827 116.344 115.700 -0.304 0.000 2.584 92 S HA 0.401 4.871 4.470 -0.000 0.000 0.273 92 S C -0.850 173.387 174.600 -0.604 0.000 1.311 92 S CA -0.405 57.624 58.200 -0.286 0.000 1.034 92 S CB -0.116 62.993 63.200 -0.151 0.000 0.939 92 S HN 0.744 nan 8.310 nan 0.000 0.513 93 H N 1.269 120.330 119.070 -0.016 0.000 2.865 93 H HA 0.456 5.012 4.556 -0.000 0.000 0.372 93 H C -0.815 174.495 175.328 -0.030 0.000 1.173 93 H CA -0.596 55.410 56.048 -0.071 0.000 1.147 93 H CB 1.819 31.583 29.762 0.003 0.000 1.805 93 H HN 0.529 nan 8.280 nan 0.000 0.553 94 T N 2.352 116.921 114.554 0.025 0.000 2.848 94 T HA 0.332 4.682 4.350 -0.000 0.000 0.285 94 T C -0.708 174.083 174.700 0.152 0.000 0.995 94 T CA -0.647 61.492 62.100 0.066 0.000 0.970 94 T CB 1.497 70.369 68.868 0.006 0.000 0.976 94 T HN 0.214 nan 8.240 nan 0.000 0.441 95 L N 3.526 124.884 121.223 0.226 0.000 2.349 95 L HA 0.577 4.917 4.340 -0.000 0.000 0.278 95 L C -0.769 176.261 176.870 0.266 0.000 0.996 95 L CA -0.182 54.837 54.840 0.299 0.000 0.825 95 L CB 1.585 43.809 42.059 0.276 0.000 1.243 95 L HN 0.627 nan 8.230 nan 0.000 0.412 96 Q N 3.501 123.478 119.800 0.296 0.000 2.348 96 Q HA 0.566 4.906 4.340 -0.000 0.000 0.271 96 Q C -1.873 174.381 176.000 0.424 0.000 1.067 96 Q CA -0.456 55.526 55.803 0.299 0.000 0.839 96 Q CB 2.728 31.594 28.738 0.214 0.000 1.354 96 Q HN 0.725 nan 8.270 nan 0.000 0.447 97 W N 3.281 124.681 121.300 0.165 0.000 3.107 97 W HA 0.662 5.322 4.660 -0.000 0.000 0.331 97 W C -1.953 174.633 176.519 0.112 0.000 1.204 97 W CA -0.766 56.618 57.345 0.064 0.000 1.184 97 W CB 1.739 31.237 29.460 0.063 0.000 1.421 97 W HN 0.483 nan 8.180 nan 0.000 0.544 98 M N 7.787 126.961 119.600 -0.710 0.000 2.433 98 M HA 0.565 5.044 4.480 -0.000 0.000 0.290 98 M C -2.326 173.216 176.300 -1.264 0.000 1.173 98 M CA -0.714 54.054 55.300 -0.886 0.000 0.905 98 M CB 2.020 34.420 32.600 -0.333 0.000 1.692 98 M HN 0.682 nan 8.290 nan 0.000 0.462 99 I N 2.508 122.375 120.570 -1.171 0.000 2.730 99 I HA 0.918 5.088 4.170 -0.000 0.000 0.298 99 I C -0.596 175.391 176.117 -0.215 0.000 1.089 99 I CA -0.108 60.865 61.300 -0.545 0.000 1.041 99 I CB 2.437 40.195 38.000 -0.403 0.000 1.235 99 I HN 0.848 nan 8.210 nan 0.000 0.423 100 G N 4.122 112.948 108.800 0.044 0.000 2.356 100 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 100 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 100 G C -1.878 173.177 174.900 0.258 0.000 1.423 100 G CA -0.284 44.895 45.100 0.132 0.000 0.806 100 G HN 0.917 nan 8.290 nan 0.000 0.527 101 c N -0.405 118.322 118.600 0.213 0.000 2.698 101 c HA 0.857 5.427 4.570 -0.000 0.000 0.309 101 c C -1.241 172.964 174.090 0.192 0.000 1.186 101 c CA -1.304 55.139 56.329 0.189 0.000 1.474 101 c CB 1.560 44.126 42.510 0.093 0.000 2.020 101 c HN 0.650 nan 8.230 nan 0.000 0.474 102 D N 2.025 122.542 120.400 0.195 0.000 2.192 102 D HA 0.716 5.356 4.640 -0.000 0.000 0.246 102 D C -0.414 175.943 176.300 0.094 0.000 1.042 102 D CA -0.086 54.007 54.000 0.155 0.000 0.847 102 D CB 1.787 42.693 40.800 0.176 0.000 1.186 102 D HN 0.406 nan 8.370 nan 0.000 0.461 103 L N 0.965 122.246 121.223 0.096 0.000 2.344 103 L HA 0.636 4.976 4.340 -0.000 0.000 0.272 103 L C 1.348 178.249 176.870 0.052 0.000 1.035 103 L CA -0.221 54.663 54.840 0.072 0.000 0.807 103 L CB 1.626 43.745 42.059 0.099 0.000 1.237 103 L HN 0.547 nan 8.230 nan 0.000 0.442 104 G N 0.017 108.835 108.800 0.029 0.000 2.560 104 G HA2 0.440 4.400 3.960 -0.000 0.000 0.212 104 G HA3 0.440 4.400 3.960 -0.000 0.000 0.212 104 G C -0.693 174.217 174.900 0.016 0.000 2.038 104 G CA 0.463 45.568 45.100 0.008 0.000 0.728 104 G HN 0.599 nan 8.290 nan 0.000 0.784 105 S N 0.550 116.254 115.700 0.008 0.000 2.737 105 S HA 0.558 5.028 4.470 -0.000 0.000 0.269 105 S C -1.846 172.754 174.600 0.001 0.000 1.150 105 S CA -0.544 57.663 58.200 0.011 0.000 1.077 105 S CB 1.905 65.108 63.200 0.005 0.000 1.075 105 S HN 0.835 nan 8.310 nan 0.000 0.476 106 D N 1.106 121.505 120.400 -0.001 0.000 2.721 106 D HA 0.439 5.079 4.640 -0.000 0.000 0.221 106 D C 0.596 176.887 176.300 -0.015 0.000 1.208 106 D CA 0.311 54.316 54.000 0.008 0.000 0.755 106 D CB 1.027 41.838 40.800 0.019 0.000 1.732 106 D HN 1.240 nan 8.370 nan 0.000 0.490 107 G N 3.256 112.042 108.800 -0.023 0.000 2.475 107 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.209 107 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.209 107 G C 0.212 175.061 174.900 -0.085 0.000 1.127 107 G CA 0.104 45.155 45.100 -0.082 0.000 0.681 107 G HN 0.694 nan 8.290 nan 0.000 0.517 108 R N -0.241 120.226 120.500 -0.054 0.000 2.758 108 R HA 0.671 5.011 4.340 -0.000 0.000 0.265 108 R C -0.186 176.096 176.300 -0.031 0.000 1.016 108 R CA -1.020 55.051 56.100 -0.049 0.000 1.040 108 R CB 1.461 31.732 30.300 -0.048 0.000 1.152 108 R HN 0.299 nan 8.270 nan 0.000 0.503 109 L N 2.520 123.723 121.223 -0.033 0.000 2.660 109 L HA -0.051 4.288 4.340 -0.000 0.000 0.272 109 L C 0.916 177.769 176.870 -0.028 0.000 1.194 109 L CA 0.857 55.681 54.840 -0.026 0.000 0.945 109 L CB -0.018 42.017 42.059 -0.039 0.000 1.212 109 L HN 0.738 nan 8.230 nan 0.000 0.490 110 I N 4.048 124.609 120.570 -0.015 0.000 2.400 110 I HA 0.058 4.228 4.170 -0.000 0.000 0.248 110 I C 0.827 176.910 176.117 -0.057 0.000 1.109 110 I CA 0.290 61.575 61.300 -0.024 0.000 1.425 110 I CB 0.102 38.100 38.000 -0.003 0.000 1.094 110 I HN 0.804 nan 8.210 nan 0.000 0.425 111 R N -0.169 120.285 120.500 -0.077 0.000 2.566 111 R HA 0.470 4.809 4.340 -0.000 0.000 0.271 111 R C -1.025 175.105 176.300 -0.284 0.000 1.071 111 R CA -0.437 55.532 56.100 -0.219 0.000 0.915 111 R CB 1.529 31.669 30.300 -0.266 0.000 1.228 111 R HN 0.140 nan 8.270 nan 0.000 0.449 112 G N 2.263 110.846 108.800 -0.362 0.000 2.417 112 G HA2 0.614 4.574 3.960 -0.000 0.000 0.334 112 G HA3 0.614 4.574 3.960 -0.000 0.000 0.334 112 G C -1.709 172.894 174.900 -0.496 0.000 1.150 112 G CA -0.351 44.599 45.100 -0.250 0.000 0.923 112 G HN 0.396 nan 8.290 nan 0.000 0.485 113 Y N -0.677 119.608 120.300 -0.026 0.000 2.492 113 Y HA 0.633 5.183 4.550 -0.000 0.000 0.346 113 Y C -0.015 175.848 175.900 -0.062 0.000 0.997 113 Y CA -1.028 57.044 58.100 -0.047 0.000 1.025 113 Y CB 2.799 41.220 38.460 -0.065 0.000 1.263 113 Y HN 0.577 nan 8.280 nan 0.000 0.454 114 E N 2.922 123.184 120.200 0.104 0.000 2.304 114 E HA 0.668 5.018 4.350 -0.000 0.000 0.277 114 E C -1.625 175.042 176.600 0.112 0.000 0.898 114 E CA -0.879 55.542 56.400 0.036 0.000 0.764 114 E CB 1.641 31.437 29.700 0.159 0.000 1.216 114 E HN 0.799 nan 8.360 nan 0.000 0.419 115 R N 2.780 123.255 120.500 -0.043 0.000 2.643 115 R HA 0.413 4.753 4.340 -0.000 0.000 0.269 115 R C -1.597 174.742 176.300 0.064 0.000 1.037 115 R CA -0.864 55.326 56.100 0.149 0.000 0.894 115 R CB 1.423 31.805 30.300 0.137 0.000 1.238 115 R HN 0.375 nan 8.270 nan 0.000 0.459 116 Y N -0.009 120.517 120.300 0.376 0.000 2.485 116 Y HA 0.760 5.309 4.550 -0.000 0.000 0.345 116 Y C -0.062 176.071 175.900 0.388 0.000 0.998 116 Y CA -0.917 57.438 58.100 0.425 0.000 1.059 116 Y CB 2.451 41.203 38.460 0.486 0.000 1.234 116 Y HN 0.737 nan 8.280 nan 0.000 0.461 117 A N 1.865 124.975 122.820 0.484 0.000 2.435 117 A HA 0.714 5.034 4.320 -0.000 0.000 0.304 117 A C -2.397 175.409 177.584 0.371 0.000 1.064 117 A CA -0.726 51.545 52.037 0.390 0.000 0.727 117 A CB 1.166 20.321 19.000 0.258 0.000 1.284 117 A HN 0.660 nan 8.150 nan 0.000 0.415 118 Y N 1.276 121.674 120.300 0.164 0.000 2.350 118 Y HA 0.435 4.985 4.550 -0.000 0.000 0.338 118 Y C -0.230 175.695 175.900 0.042 0.000 0.961 118 Y CA -0.858 57.272 58.100 0.051 0.000 1.100 118 Y CB 1.223 39.640 38.460 -0.071 0.000 1.179 118 Y HN 0.891 nan 8.280 nan 0.000 0.454 119 D N 4.494 124.640 120.400 -0.423 0.000 2.708 119 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 119 D C 1.115 177.338 176.300 -0.130 0.000 1.146 119 D CA 2.036 55.829 54.000 -0.346 0.000 0.662 119 D CB -1.144 39.348 40.800 -0.513 0.000 1.059 119 D HN 1.263 nan 8.370 nan 0.000 0.428 120 G N -0.900 107.876 108.800 -0.040 0.000 2.157 120 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 120 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 120 G C 0.225 175.150 174.900 0.042 0.000 0.979 120 G CA 0.559 45.661 45.100 0.004 0.000 0.650 120 G HN 0.482 nan 8.290 nan 0.000 0.529 121 K N 0.524 120.971 120.400 0.078 0.000 2.371 121 K HA 0.392 4.712 4.320 -0.000 0.000 0.251 121 K C -0.889 175.833 176.600 0.203 0.000 0.934 121 K CA -1.135 55.223 56.287 0.118 0.000 0.798 121 K CB 1.422 33.988 32.500 0.109 0.000 1.204 121 K HN 0.032 nan 8.250 nan 0.000 0.427 122 D N 1.588 122.103 120.400 0.192 0.000 2.583 122 D HA -0.130 4.510 4.640 -0.000 0.000 0.232 122 D C 0.021 176.515 176.300 0.324 0.000 1.128 122 D CA 0.955 55.099 54.000 0.241 0.000 0.859 122 D CB 0.404 41.310 40.800 0.177 0.000 1.169 122 D HN 0.529 nan 8.370 nan 0.000 0.481 123 Y N 2.369 122.817 120.300 0.248 0.000 2.740 123 Y HA 0.275 4.825 4.550 -0.000 0.000 0.257 123 Y C -0.283 175.754 175.900 0.229 0.000 1.064 123 Y CA -0.190 58.064 58.100 0.257 0.000 1.351 123 Y CB 0.570 39.210 38.460 0.301 0.000 1.439 123 Y HN 0.347 nan 8.280 nan 0.000 0.488 124 L N 0.999 122.400 121.223 0.296 0.000 2.464 124 L HA 0.818 5.158 4.340 -0.000 0.000 0.266 124 L C -1.603 175.554 176.870 0.479 0.000 0.965 124 L CA -0.638 54.340 54.840 0.229 0.000 0.833 124 L CB 1.857 43.992 42.059 0.126 0.000 1.296 124 L HN 0.204 nan 8.230 nan 0.000 0.405 125 A N 3.918 127.005 122.820 0.444 0.000 2.449 125 A HA 0.714 5.034 4.320 -0.000 0.000 0.302 125 A C -1.704 176.138 177.584 0.430 0.000 1.048 125 A CA -0.617 51.686 52.037 0.442 0.000 0.708 125 A CB 1.472 20.629 19.000 0.261 0.000 1.274 125 A HN 0.800 nan 8.150 nan 0.000 0.410 126 L N 1.896 123.250 121.223 0.218 0.000 2.360 126 L HA 0.268 4.608 4.340 -0.000 0.000 0.276 126 L C 0.281 177.040 176.870 -0.186 0.000 1.121 126 L CA 0.324 54.956 54.840 -0.346 0.000 0.845 126 L CB -0.133 41.622 42.059 -0.507 0.000 1.143 126 L HN 0.785 nan 8.230 nan 0.000 0.452 127 N N 2.872 121.429 118.700 -0.239 0.000 2.399 127 N HA -0.006 4.734 4.740 -0.000 0.000 0.250 127 N C 0.690 176.099 175.510 -0.169 0.000 1.272 127 N CA 0.181 53.147 53.050 -0.140 0.000 0.928 127 N CB 0.455 38.877 38.487 -0.109 0.000 1.158 127 N HN 0.787 nan 8.380 nan 0.000 0.463 128 E N 0.689 120.807 120.200 -0.136 0.000 2.204 128 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 128 E C 0.742 177.251 176.600 -0.152 0.000 0.990 128 E CA 1.439 57.738 56.400 -0.167 0.000 0.821 128 E CB 0.011 29.630 29.700 -0.136 0.000 0.750 128 E HN 0.674 nan 8.360 nan 0.000 0.477 129 D N 0.762 121.085 120.400 -0.128 0.000 2.311 129 D HA -0.234 4.406 4.640 -0.000 0.000 0.212 129 D C 1.112 177.332 176.300 -0.133 0.000 0.972 129 D CA 0.888 54.819 54.000 -0.114 0.000 0.887 129 D CB -0.504 40.241 40.800 -0.092 0.000 0.915 129 D HN 0.454 nan 8.370 nan 0.000 0.497 130 L N -1.857 119.258 121.223 -0.181 0.000 4.001 130 L HA -0.309 4.030 4.340 -0.000 0.000 0.413 130 L C 1.150 177.898 176.870 -0.204 0.000 1.185 130 L CA 0.634 55.352 54.840 -0.202 0.000 0.963 130 L CB -1.633 40.346 42.059 -0.134 0.000 1.976 130 L HN 0.203 nan 8.230 nan 0.000 0.939 131 R N -1.253 119.111 120.500 -0.227 0.000 2.573 131 R HA 0.178 4.518 4.340 -0.000 0.000 0.224 131 R C 0.753 176.929 176.300 -0.205 0.000 0.904 131 R CA 0.768 56.768 56.100 -0.167 0.000 0.995 131 R CB 0.901 31.147 30.300 -0.090 0.000 1.430 131 R HN 0.461 nan 8.270 nan 0.000 0.631 132 S N -0.994 114.542 115.700 -0.273 0.000 2.671 132 S HA 0.607 5.077 4.470 -0.000 0.000 0.299 132 S C -1.297 173.074 174.600 -0.382 0.000 1.116 132 S CA -0.856 57.219 58.200 -0.207 0.000 0.912 132 S CB 1.486 64.663 63.200 -0.037 0.000 1.130 132 S HN 0.174 nan 8.310 nan 0.000 0.501 133 W N 0.005 121.321 121.300 0.028 0.000 2.761 133 W HA 0.583 5.242 4.660 -0.000 0.000 0.340 133 W C -0.605 175.927 176.519 0.021 0.000 1.072 133 W CA -0.567 56.800 57.345 0.038 0.000 1.215 133 W CB 2.077 31.560 29.460 0.038 0.000 1.420 133 W HN 0.569 nan 8.180 nan 0.000 0.519 134 T N 2.514 117.240 114.554 0.286 0.000 2.756 134 T HA 0.638 4.988 4.350 -0.000 0.000 0.290 134 T C -0.227 174.553 174.700 0.134 0.000 0.985 134 T CA -0.411 61.788 62.100 0.165 0.000 0.955 134 T CB 0.713 69.650 68.868 0.116 0.000 0.930 134 T HN 0.480 nan 8.240 nan 0.000 0.451 135 A N 2.151 125.001 122.820 0.050 0.000 2.305 135 A HA 0.758 5.078 4.320 -0.000 0.000 0.322 135 A C 1.265 178.822 177.584 -0.045 0.000 1.187 135 A CA -0.617 51.384 52.037 -0.060 0.000 0.825 135 A CB 0.629 19.558 19.000 -0.118 0.000 1.164 135 A HN 0.937 nan 8.150 nan 0.000 0.498 136 A N 1.805 124.583 122.820 -0.069 0.000 2.067 136 A HA 0.359 4.679 4.320 -0.000 0.000 0.217 136 A C 0.603 178.198 177.584 0.018 0.000 1.156 136 A CA 1.642 53.685 52.037 0.011 0.000 0.683 136 A CB -0.333 18.710 19.000 0.071 0.000 0.808 136 A HN 0.987 nan 8.150 nan 0.000 0.455 137 D N -4.817 115.568 120.400 -0.025 0.000 2.768 137 D HA 0.188 4.828 4.640 -0.000 0.000 0.327 137 D C 0.577 176.836 176.300 -0.068 0.000 1.302 137 D CA 0.323 54.326 54.000 0.004 0.000 0.897 137 D CB -0.206 40.662 40.800 0.113 0.000 1.420 137 D HN -0.039 nan 8.370 nan 0.000 0.494 138 T N -3.103 111.415 114.554 -0.060 0.000 2.995 138 T HA 0.099 4.449 4.350 -0.000 0.000 0.269 138 T C 1.835 176.400 174.700 -0.225 0.000 1.091 138 T CA 1.287 63.313 62.100 -0.123 0.000 1.128 138 T CB -0.543 68.267 68.868 -0.096 0.000 0.891 138 T HN 0.582 nan 8.240 nan 0.000 0.492 139 A N 1.938 124.612 122.820 -0.242 0.000 1.873 139 A HA 0.417 4.737 4.320 -0.000 0.000 0.215 139 A C 2.818 180.191 177.584 -0.353 0.000 1.186 139 A CA 1.559 53.348 52.037 -0.414 0.000 0.616 139 A CB -1.385 17.329 19.000 -0.476 0.000 0.823 139 A HN 0.706 nan 8.150 nan 0.000 0.442 140 A N -0.715 121.870 122.820 -0.391 0.000 2.019 140 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 140 A C 2.058 179.413 177.584 -0.381 0.000 1.164 140 A CA 1.592 53.199 52.037 -0.717 0.000 0.644 140 A CB -0.555 17.833 19.000 -1.021 0.000 0.805 140 A HN 0.666 nan 8.150 nan 0.000 0.449 141 Q N -0.531 119.104 119.800 -0.276 0.000 2.135 141 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 141 Q C 1.916 177.783 176.000 -0.222 0.000 0.981 141 Q CA 1.318 57.000 55.803 -0.202 0.000 0.856 141 Q CB -0.296 28.351 28.738 -0.152 0.000 0.902 141 Q HN 0.638 nan 8.270 nan 0.000 0.425 142 I N 0.378 120.767 120.570 -0.301 0.000 2.113 142 I HA -0.237 3.933 4.170 -0.000 0.000 0.238 142 I C 2.207 178.197 176.117 -0.211 0.000 1.070 142 I CA 1.332 62.451 61.300 -0.302 0.000 1.332 142 I CB -1.369 36.303 38.000 -0.546 0.000 1.044 142 I HN 0.096 nan 8.210 nan 0.000 0.402 143 S N 0.668 116.261 115.700 -0.178 0.000 2.387 143 S HA -0.256 4.214 4.470 -0.000 0.000 0.230 143 S C 1.987 176.415 174.600 -0.287 0.000 1.035 143 S CA 1.759 59.877 58.200 -0.137 0.000 1.014 143 S CB -0.338 62.849 63.200 -0.022 0.000 0.836 143 S HN 0.424 nan 8.310 nan 0.000 0.466 144 K N 1.084 121.301 120.400 -0.305 0.000 2.026 144 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 144 K C 2.227 178.663 176.600 -0.273 0.000 1.048 144 K CA 1.018 57.087 56.287 -0.364 0.000 0.929 144 K CB -0.048 32.340 32.500 -0.187 0.000 0.713 144 K HN 0.024 nan 8.250 nan 0.000 0.439 145 R N 1.227 121.622 120.500 -0.175 0.000 2.105 145 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 145 R C 2.138 178.368 176.300 -0.117 0.000 1.135 145 R CA 1.451 57.483 56.100 -0.113 0.000 0.967 145 R CB -0.407 29.835 30.300 -0.096 0.000 0.861 145 R HN 0.362 nan 8.270 nan 0.000 0.442 146 K N -0.266 120.048 120.400 -0.145 0.000 2.057 146 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 146 K C 2.312 178.825 176.600 -0.144 0.000 1.050 146 K CA 1.473 57.688 56.287 -0.121 0.000 0.935 146 K CB -0.205 32.231 32.500 -0.107 0.000 0.715 146 K HN 0.121 nan 8.250 nan 0.000 0.439 147 C N 1.426 120.565 119.300 -0.268 0.000 2.429 147 C HA -0.085 4.374 4.460 -0.000 0.000 0.277 147 C C 2.427 177.373 174.990 -0.073 0.000 1.262 147 C CA 0.794 59.630 59.018 -0.303 0.000 1.733 147 C CB -0.697 26.488 27.740 -0.925 0.000 2.010 147 C HN 0.499 nan 8.230 nan 0.000 0.483 148 E N 1.019 121.183 120.200 -0.060 0.000 2.031 148 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 148 E C 2.400 179.028 176.600 0.046 0.000 0.994 148 E CA 1.423 57.867 56.400 0.072 0.000 0.800 148 E CB -0.332 29.403 29.700 0.059 0.000 0.752 148 E HN 0.644 nan 8.360 nan 0.000 0.447 149 A N 1.218 124.039 122.820 0.003 0.000 1.978 149 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 149 A C 2.227 179.818 177.584 0.012 0.000 1.170 149 A CA 1.696 53.734 52.037 0.003 0.000 0.636 149 A CB -0.432 18.559 19.000 -0.015 0.000 0.810 149 A HN 0.279 nan 8.150 nan 0.000 0.448 150 A N -1.046 121.780 122.820 0.010 0.000 2.275 150 A HA 0.227 4.547 4.320 -0.000 0.000 0.212 150 A C 0.661 178.276 177.584 0.052 0.000 1.201 150 A CA 0.381 52.429 52.037 0.019 0.000 0.843 150 A CB -0.396 18.604 19.000 0.001 0.000 0.873 150 A HN 0.525 nan 8.150 nan 0.000 0.492 151 N N -0.845 117.902 118.700 0.079 0.000 2.727 151 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 151 N C 0.865 176.466 175.510 0.152 0.000 1.048 151 N CA 0.850 53.967 53.050 0.111 0.000 0.714 151 N CB -1.734 36.798 38.487 0.075 0.000 0.959 151 N HN 0.290 nan 8.380 nan 0.000 0.544 152 V N -0.021 120.019 119.914 0.210 0.000 2.343 152 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 152 V C 2.540 178.848 176.094 0.357 0.000 1.051 152 V CA 2.363 64.831 62.300 0.280 0.000 1.036 152 V CB -0.522 31.480 31.823 0.298 0.000 0.654 152 V HN 0.626 nan 8.190 nan 0.000 0.451 153 A N -0.058 123.013 122.820 0.419 0.000 1.908 153 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 153 A C 2.296 179.934 177.584 0.090 0.000 1.181 153 A CA 2.095 54.235 52.037 0.171 0.000 0.627 153 A CB -0.512 18.471 19.000 -0.028 0.000 0.818 153 A HN 0.668 nan 8.150 nan 0.000 0.445 154 E N -0.167 120.095 120.200 0.104 0.000 2.077 154 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 154 E C 2.108 178.758 176.600 0.084 0.000 0.989 154 E CA 1.447 57.889 56.400 0.070 0.000 0.800 154 E CB -0.221 29.518 29.700 0.065 0.000 0.746 154 E HN 0.780 nan 8.360 nan 0.000 0.452 155 Q N -0.278 119.587 119.800 0.109 0.000 2.050 155 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 155 Q C 2.403 178.488 176.000 0.141 0.000 0.980 155 Q CA 1.003 56.873 55.803 0.112 0.000 0.840 155 Q CB -0.097 28.703 28.738 0.103 0.000 0.898 155 Q HN 0.109 nan 8.270 nan 0.000 0.424 156 R N 0.714 121.311 120.500 0.162 0.000 2.090 156 R HA -0.040 4.300 4.340 -0.000 0.000 0.228 156 R C 2.129 178.529 176.300 0.168 0.000 1.110 156 R CA 1.070 57.285 56.100 0.192 0.000 0.973 156 R CB -0.479 29.945 30.300 0.206 0.000 0.869 156 R HN 0.247 nan 8.270 nan 0.000 0.440 157 R N 0.515 121.068 120.500 0.089 0.000 2.091 157 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 157 R C 2.016 178.357 176.300 0.069 0.000 1.136 157 R CA 1.656 57.785 56.100 0.047 0.000 0.959 157 R CB -0.208 30.096 30.300 0.006 0.000 0.856 157 R HN 0.190 nan 8.270 nan 0.000 0.437 158 A N -0.081 122.794 122.820 0.092 0.000 1.902 158 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 158 A C 2.001 179.660 177.584 0.125 0.000 1.181 158 A CA 1.346 53.437 52.037 0.089 0.000 0.623 158 A CB -0.856 18.198 19.000 0.091 0.000 0.818 158 A HN 0.632 nan 8.150 nan 0.000 0.443 159 Y N 0.519 120.853 120.300 0.056 0.000 2.145 159 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 159 Y C 1.925 177.874 175.900 0.082 0.000 1.145 159 Y CA 1.907 60.051 58.100 0.073 0.000 1.148 159 Y CB -0.390 38.117 38.460 0.078 0.000 0.981 159 Y HN 0.202 nan 8.280 nan 0.000 0.507 160 L N 0.076 121.327 121.223 0.047 0.000 2.046 160 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 160 L C 2.288 179.101 176.870 -0.096 0.000 1.077 160 L CA 1.898 56.699 54.840 -0.064 0.000 0.747 160 L CB -0.482 41.606 42.059 0.048 0.000 0.896 160 L HN 0.276 nan 8.230 nan 0.000 0.432 161 E N -0.644 119.528 120.200 -0.048 0.000 2.299 161 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 161 E C 1.768 178.337 176.600 -0.051 0.000 0.998 161 E CA 0.611 56.984 56.400 -0.045 0.000 0.851 161 E CB 0.094 29.778 29.700 -0.026 0.000 0.795 161 E HN 0.547 nan 8.360 nan 0.000 0.492 162 G N 0.494 109.261 108.800 -0.055 0.000 2.606 162 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.213 162 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.213 162 G C 1.375 176.249 174.900 -0.043 0.000 2.020 162 G CA 0.443 45.522 45.100 -0.034 0.000 0.814 162 G HN 0.032 nan 8.290 nan 0.000 0.685 163 T N 0.467 115.005 114.554 -0.027 0.000 2.649 163 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 163 T C 2.293 176.994 174.700 0.002 0.000 1.036 163 T CA 1.733 63.876 62.100 0.072 0.000 1.157 163 T CB -0.769 68.168 68.868 0.115 0.000 0.861 163 T HN 0.366 nan 8.240 nan 0.000 0.445 164 c N 0.936 119.284 118.600 -0.421 0.000 2.413 164 c HA -0.062 4.508 4.570 -0.000 0.000 0.277 164 c C 2.822 176.919 174.090 0.012 0.000 1.228 164 c CA 0.797 56.963 56.329 -0.271 0.000 1.731 164 c CB -1.231 41.009 42.510 -0.450 0.000 2.042 164 c HN 0.424 nan 8.230 nan 0.000 0.468 165 V N 0.783 120.679 119.914 -0.029 0.000 2.358 165 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 165 V C 2.469 178.570 176.094 0.011 0.000 1.047 165 V CA 2.320 64.622 62.300 0.004 0.000 1.035 165 V CB -0.892 30.911 31.823 -0.034 0.000 0.658 165 V HN 0.675 nan 8.190 nan 0.000 0.452 166 E N -0.858 119.338 120.200 -0.007 0.000 2.058 166 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 166 E C 2.038 178.558 176.600 -0.133 0.000 0.997 166 E CA 2.140 58.492 56.400 -0.080 0.000 0.801 166 E CB -0.206 29.430 29.700 -0.106 0.000 0.746 166 E HN 0.701 nan 8.360 nan 0.000 0.450 167 W N 0.339 121.565 121.300 -0.123 0.000 2.476 167 W HA -0.012 4.648 4.660 -0.000 0.000 0.281 167 W C 2.142 178.420 176.519 -0.402 0.000 1.230 167 W CA 0.152 57.305 57.345 -0.320 0.000 1.287 167 W CB -0.434 28.894 29.460 -0.220 0.000 1.108 167 W HN 0.214 nan 8.180 nan 0.000 0.567 168 L N 0.318 121.614 121.223 0.122 0.000 2.012 168 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 168 L C 2.441 179.311 176.870 -0.001 0.000 1.073 168 L CA 2.585 57.502 54.840 0.127 0.000 0.748 168 L CB -1.592 40.554 42.059 0.146 0.000 0.891 168 L HN 0.144 nan 8.230 nan 0.000 0.431 169 H N -0.266 118.736 119.070 -0.114 0.000 2.353 169 H HA -0.239 4.317 4.556 -0.000 0.000 0.298 169 H C 2.499 177.702 175.328 -0.208 0.000 1.103 169 H CA 2.452 58.409 56.048 -0.152 0.000 1.293 169 H CB -0.097 29.578 29.762 -0.145 0.000 1.372 169 H HN 0.396 nan 8.280 nan 0.000 0.501 170 R N -1.090 119.231 120.500 -0.299 0.000 2.073 170 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 170 R C 1.743 177.869 176.300 -0.290 0.000 1.134 170 R CA 1.743 57.605 56.100 -0.397 0.000 0.952 170 R CB -0.382 29.595 30.300 -0.538 0.000 0.850 170 R HN 0.352 nan 8.270 nan 0.000 0.433 171 Y N 0.835 121.023 120.300 -0.187 0.000 2.242 171 Y HA -0.110 4.439 4.550 -0.000 0.000 0.291 171 Y C 2.105 177.630 175.900 -0.624 0.000 1.137 171 Y CA 0.831 58.730 58.100 -0.336 0.000 1.181 171 Y CB -0.470 37.778 38.460 -0.354 0.000 0.989 171 Y HN 0.051 nan 8.280 nan 0.000 0.527 172 L N -0.440 120.567 121.223 -0.361 0.000 2.083 172 L HA -0.207 4.132 4.340 -0.000 0.000 0.209 172 L C 2.465 179.091 176.870 -0.407 0.000 1.083 172 L CA 1.672 56.240 54.840 -0.452 0.000 0.752 172 L CB -0.322 41.490 42.059 -0.412 0.000 0.899 172 L HN 0.145 nan 8.230 nan 0.000 0.433 173 E N 0.476 120.451 120.200 -0.375 0.000 2.028 173 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 173 E C 1.916 178.382 176.600 -0.224 0.000 0.984 173 E CA 1.293 57.510 56.400 -0.305 0.000 0.800 173 E CB -0.036 29.459 29.700 -0.343 0.000 0.758 173 E HN 0.280 nan 8.360 nan 0.000 0.448 174 N N 0.016 118.604 118.700 -0.186 0.000 2.091 174 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 174 N C 1.360 176.823 175.510 -0.079 0.000 1.021 174 N CA 1.603 54.616 53.050 -0.062 0.000 0.862 174 N CB -0.640 37.894 38.487 0.078 0.000 1.018 174 N HN 0.299 nan 8.380 nan 0.000 0.429 175 G N 0.039 108.617 108.800 -0.370 0.000 3.523 175 G HA2 0.019 3.978 3.960 -0.000 0.000 0.270 175 G HA3 0.019 3.978 3.960 -0.000 0.000 0.270 175 G C 1.163 175.825 174.900 -0.396 0.000 1.134 175 G CA -0.333 44.397 45.100 -0.618 0.000 0.825 175 G HN 0.247 nan 8.290 nan 0.000 0.534 176 K N 0.675 120.927 120.400 -0.247 0.000 2.103 176 K HA -0.116 4.203 4.320 -0.000 0.000 0.207 176 K C 1.917 178.456 176.600 -0.101 0.000 1.048 176 K CA 1.269 57.447 56.287 -0.181 0.000 0.930 176 K CB 0.064 32.481 32.500 -0.138 0.000 0.716 176 K HN 0.157 nan 8.250 nan 0.000 0.444 177 E N 0.500 120.662 120.200 -0.063 0.000 2.150 177 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 177 E C 1.868 178.454 176.600 -0.024 0.000 0.985 177 E CA 1.273 57.660 56.400 -0.023 0.000 0.814 177 E CB -0.106 29.594 29.700 0.001 0.000 0.752 177 E HN 0.534 nan 8.360 nan 0.000 0.466 178 M N -0.257 119.321 119.600 -0.035 0.000 2.325 178 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 178 M C 1.835 178.083 176.300 -0.087 0.000 1.094 178 M CA 0.984 56.256 55.300 -0.048 0.000 1.161 178 M CB 0.198 32.848 32.600 0.083 0.000 1.358 178 M HN 0.001 nan 8.290 nan 0.000 0.446 179 L N -0.217 120.953 121.223 -0.088 0.000 2.307 179 L HA 0.015 4.354 4.340 -0.000 0.000 0.211 179 L C 1.765 178.714 176.870 0.131 0.000 1.099 179 L CA 0.599 55.441 54.840 0.004 0.000 0.816 179 L CB -0.197 41.722 42.059 -0.234 0.000 0.952 179 L HN 0.379 nan 8.230 nan 0.000 0.455 180 Q N 0.335 120.158 119.800 0.038 0.000 2.246 180 Q HA 0.084 4.423 4.340 -0.000 0.000 0.202 180 Q C 0.464 176.551 176.000 0.144 0.000 0.883 180 Q CA -0.182 55.683 55.803 0.103 0.000 0.952 180 Q CB 0.517 29.251 28.738 -0.006 0.000 1.078 180 Q HN 0.361 nan 8.270 nan 0.000 0.493 181 R N 0.335 120.936 120.500 0.167 0.000 2.543 181 R HA 0.593 4.933 4.340 -0.000 0.000 0.268 181 R C -1.161 175.310 176.300 0.286 0.000 1.067 181 R CA -0.069 56.134 56.100 0.172 0.000 1.142 181 R CB 0.857 31.218 30.300 0.102 0.000 1.110 181 R HN -0.046 nan 8.270 nan 0.000 0.549 182 A N 2.891 125.857 122.820 0.244 0.000 2.411 182 A HA 0.324 4.644 4.320 -0.000 0.000 0.285 182 A C -1.764 175.998 177.584 0.297 0.000 1.129 182 A CA -0.913 51.305 52.037 0.301 0.000 0.736 182 A CB 1.317 20.434 19.000 0.196 0.000 1.186 182 A HN 0.762 nan 8.150 nan 0.000 0.445 183 D N 4.828 125.456 120.400 0.380 0.000 2.329 183 D HA 0.444 5.084 4.640 -0.000 0.000 0.232 183 D C -2.475 173.994 176.300 0.281 0.000 1.088 183 D CA -1.222 52.949 54.000 0.284 0.000 0.835 183 D CB 1.841 42.795 40.800 0.258 0.000 1.078 183 D HN 0.286 nan 8.370 nan 0.000 0.495 184 P HA 0.189 nan 4.420 nan 0.000 0.272 184 P C -2.567 174.773 177.300 0.067 0.000 1.223 184 P CA -1.328 61.846 63.100 0.122 0.000 0.784 184 P CB 0.084 31.858 31.700 0.125 0.000 0.923 185 P HA 0.188 nan 4.420 nan 0.000 0.275 185 P C -0.472 176.896 177.300 0.114 0.000 1.228 185 P CA -0.092 63.069 63.100 0.102 0.000 0.786 185 P CB 0.815 32.489 31.700 -0.044 0.000 0.927 186 K N 1.258 121.757 120.400 0.167 0.000 2.234 186 K HA 0.411 4.731 4.320 -0.000 0.000 0.282 186 K C 0.426 177.152 176.600 0.210 0.000 1.039 186 K CA -0.233 56.147 56.287 0.155 0.000 0.928 186 K CB 0.688 33.273 32.500 0.143 0.000 1.039 186 K HN 0.525 nan 8.250 nan 0.000 0.470 187 T N 0.020 114.690 114.554 0.194 0.000 2.907 187 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 187 T C -0.613 174.269 174.700 0.304 0.000 1.043 187 T CA -0.963 61.267 62.100 0.216 0.000 1.003 187 T CB 1.607 70.537 68.868 0.104 0.000 1.084 187 T HN 0.823 nan 8.240 nan 0.000 0.483 188 H N -1.187 118.007 119.070 0.207 0.000 2.967 188 H HA 0.629 5.185 4.556 -0.000 0.000 0.318 188 H C -2.154 173.358 175.328 0.307 0.000 1.375 188 H CA -0.942 55.227 56.048 0.202 0.000 1.132 188 H CB 0.919 30.770 29.762 0.150 0.000 1.848 188 H HN 0.589 nan 8.280 nan 0.000 0.524 189 V N 1.766 121.887 119.914 0.346 0.000 2.555 189 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 189 V C 0.469 176.823 176.094 0.432 0.000 1.038 189 V CA -0.249 62.264 62.300 0.355 0.000 0.887 189 V CB 1.599 33.677 31.823 0.425 0.000 0.991 189 V HN 1.035 nan 8.190 nan 0.000 0.434 190 T N 0.686 115.445 114.554 0.342 0.000 2.945 190 T HA 0.699 5.049 4.350 -0.000 0.000 0.286 190 T C -0.766 173.890 174.700 -0.074 0.000 1.025 190 T CA -0.609 61.622 62.100 0.218 0.000 1.039 190 T CB 1.650 70.698 68.868 0.301 0.000 1.068 190 T HN 0.833 nan 8.240 nan 0.000 0.497 191 H N 0.435 119.206 119.070 -0.498 0.000 2.589 191 H HA 0.501 5.057 4.556 0.000 0.000 0.351 191 H C -1.123 173.716 175.328 -0.815 0.000 1.074 191 H CA -0.710 54.864 56.048 -0.790 0.000 1.203 191 H CB 1.078 29.941 29.762 -1.498 0.000 1.558 191 H HN 0.739 nan 8.280 nan 0.000 0.522 192 H N 4.625 123.304 119.070 -0.651 0.000 2.759 192 H HA 0.221 4.777 4.556 0.000 0.000 0.354 192 H C -2.656 172.333 175.328 -0.565 0.000 1.074 192 H CA -1.924 53.856 56.048 -0.447 0.000 1.226 192 H CB 1.881 31.485 29.762 -0.263 0.000 1.648 192 H HN 0.577 nan 8.280 nan 0.000 0.529 193 P HA -0.038 nan 4.420 nan 0.000 0.265 193 P C -0.336 176.774 177.300 -0.316 0.000 1.187 193 P CA 0.064 62.972 63.100 -0.319 0.000 0.766 193 P CB 0.733 32.273 31.700 -0.267 0.000 0.820 194 V N -0.354 119.370 119.914 -0.316 0.000 3.130 194 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 194 V C -0.535 175.416 176.094 -0.239 0.000 1.158 194 V CA -1.085 61.082 62.300 -0.221 0.000 1.029 194 V CB 1.462 33.223 31.823 -0.102 0.000 1.057 194 V HN 0.194 nan 8.190 nan 0.000 0.436 195 F N 0.274 120.143 119.950 -0.135 0.000 2.380 195 F HA 0.519 5.046 4.527 0.000 0.000 0.325 195 F C 1.150 176.854 175.800 -0.162 0.000 1.136 195 F CA 1.336 59.237 58.000 -0.164 0.000 1.171 195 F CB 0.651 39.574 39.000 -0.129 0.000 1.230 195 F HN 0.981 nan 8.300 nan 0.000 0.554 196 D N 0.672 121.032 120.400 -0.068 0.000 2.988 196 D HA -0.268 4.372 4.640 -0.000 0.000 0.221 196 D C -0.848 175.464 176.300 0.020 0.000 1.122 196 D CA 0.548 54.529 54.000 -0.033 0.000 0.821 196 D CB -1.669 39.172 40.800 0.068 0.000 1.098 196 D HN 0.636 nan 8.370 nan 0.000 0.433 197 Y N -2.039 118.250 120.300 -0.019 0.000 3.477 197 Y HA -0.273 4.276 4.550 -0.000 0.000 0.216 197 Y C 0.438 176.311 175.900 -0.046 0.000 1.296 197 Y CA 1.259 59.340 58.100 -0.032 0.000 1.535 197 Y CB -1.536 36.921 38.460 -0.006 0.000 1.482 197 Y HN 0.320 nan 8.280 nan 0.000 0.597 198 E N -0.062 120.121 120.200 -0.029 0.000 2.410 198 E HA 0.910 5.260 4.350 -0.000 0.000 0.269 198 E C -0.606 175.884 176.600 -0.183 0.000 0.937 198 E CA -0.841 55.512 56.400 -0.078 0.000 0.793 198 E CB 2.327 31.982 29.700 -0.075 0.000 1.314 198 E HN 0.201 nan 8.360 nan 0.000 0.447 199 A N 0.638 123.301 122.820 -0.261 0.000 2.515 199 A HA 0.577 4.897 4.320 -0.000 0.000 0.298 199 A C -0.908 176.397 177.584 -0.466 0.000 1.059 199 A CA -0.684 51.083 52.037 -0.450 0.000 0.698 199 A CB 1.771 20.356 19.000 -0.692 0.000 1.289 199 A HN 0.414 nan 8.150 nan 0.000 0.404 200 T N 2.418 116.694 114.554 -0.464 0.000 2.780 200 T HA 0.496 4.846 4.350 -0.000 0.000 0.294 200 T C -0.269 174.160 174.700 -0.452 0.000 0.949 200 T CA 0.214 62.081 62.100 -0.389 0.000 1.074 200 T CB -0.094 68.617 68.868 -0.263 0.000 0.910 200 T HN 0.399 nan 8.240 nan 0.000 0.501 201 L N 4.090 125.028 121.223 -0.476 0.000 2.280 201 L HA 0.549 4.889 4.340 -0.000 0.000 0.287 201 L C 0.443 177.211 176.870 -0.171 0.000 1.023 201 L CA -0.655 53.958 54.840 -0.379 0.000 0.819 201 L CB 1.208 42.919 42.059 -0.580 0.000 1.212 201 L HN 0.410 nan 8.230 nan 0.000 0.420 202 R N 3.012 123.528 120.500 0.027 0.000 2.393 202 R HA 0.434 4.774 4.340 -0.000 0.000 0.315 202 R C -1.259 175.141 176.300 0.167 0.000 0.952 202 R CA -0.447 55.681 56.100 0.047 0.000 0.842 202 R CB 1.602 31.740 30.300 -0.270 0.000 1.163 202 R HN 0.693 nan 8.270 nan 0.000 0.450 203 c N 6.555 125.297 118.600 0.236 0.000 2.273 203 c HA 0.542 5.112 4.570 -0.000 0.000 0.328 203 c C -0.909 173.144 174.090 -0.062 0.000 1.275 203 c CA -0.645 55.733 56.329 0.081 0.000 1.704 203 c CB -0.550 41.863 42.510 -0.163 0.000 2.326 203 c HN 0.898 nan 8.230 nan 0.000 0.517 204 W N 4.293 125.546 121.300 -0.079 0.000 2.551 204 W HA 0.624 5.284 4.660 -0.000 0.000 0.330 204 W C -0.008 176.530 176.519 0.031 0.000 1.063 204 W CA -0.355 56.972 57.345 -0.030 0.000 1.222 204 W CB 1.561 30.828 29.460 -0.322 0.000 1.349 204 W HN 0.922 nan 8.180 nan 0.000 0.536 205 A N 4.386 127.451 122.820 0.407 0.000 2.335 205 A HA 0.889 5.209 4.320 -0.000 0.000 0.304 205 A C -1.512 176.429 177.584 0.595 0.000 1.118 205 A CA -0.604 51.647 52.037 0.357 0.000 0.757 205 A CB 0.681 19.746 19.000 0.107 0.000 1.188 205 A HN 0.672 nan 8.150 nan 0.000 0.460 206 L N 1.326 122.849 121.223 0.499 0.000 2.409 206 L HA 0.717 5.057 4.340 -0.000 0.000 0.262 206 L C 1.016 178.057 176.870 0.286 0.000 0.992 206 L CA -0.219 54.847 54.840 0.376 0.000 0.817 206 L CB 2.266 44.492 42.059 0.278 0.000 1.350 206 L HN 1.331 nan 8.230 nan 0.000 0.411 207 G N 1.744 110.610 108.800 0.110 0.000 2.160 207 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 207 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 207 G C -0.343 174.624 174.900 0.111 0.000 1.022 207 G CA 0.498 45.632 45.100 0.056 0.000 0.741 207 G HN 0.559 nan 8.290 nan 0.000 0.508 208 F N -1.447 118.568 119.950 0.108 0.000 2.440 208 F HA 0.887 5.414 4.527 -0.000 0.000 0.328 208 F C -0.237 175.764 175.800 0.335 0.000 1.070 208 F CA -2.590 55.450 58.000 0.067 0.000 1.011 208 F CB 1.262 40.092 39.000 -0.283 0.000 1.226 208 F HN 0.195 nan 8.300 nan 0.000 0.491 209 Y N 2.462 123.056 120.300 0.490 0.000 2.480 209 Y HA 0.506 5.055 4.550 -0.000 0.000 0.329 209 Y C -2.987 173.249 175.900 0.561 0.000 1.127 209 Y CA -2.387 56.025 58.100 0.520 0.000 1.037 209 Y CB 2.330 40.986 38.460 0.326 0.000 1.320 209 Y HN 0.519 nan 8.280 nan 0.000 0.446 210 P HA 0.268 nan 4.420 nan 0.000 0.293 210 P C -0.147 177.128 177.300 -0.040 0.000 1.304 210 P CA 0.292 62.959 63.100 -0.721 0.000 0.767 210 P CB 1.032 32.370 31.700 -0.603 0.000 1.247 211 A N -0.939 121.648 122.820 -0.389 0.000 2.015 211 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 211 A C 0.923 178.509 177.584 0.004 0.000 1.163 211 A CA 0.888 52.648 52.037 -0.460 0.000 0.646 211 A CB -1.166 17.179 19.000 -1.091 0.000 0.806 211 A HN 0.595 nan 8.150 nan 0.000 0.448 212 E N -0.421 119.738 120.200 -0.069 0.000 2.480 212 E HA 0.362 4.712 4.350 -0.000 0.000 0.258 212 E C -0.709 175.889 176.600 -0.004 0.000 0.984 212 E CA 0.382 56.742 56.400 -0.066 0.000 0.930 212 E CB 0.467 30.088 29.700 -0.131 0.000 0.936 212 E HN 0.522 nan 8.360 nan 0.000 0.466 213 I N 3.102 123.646 120.570 -0.044 0.000 2.882 213 I HA 0.302 4.471 4.170 -0.000 0.000 0.298 213 I C -1.670 174.387 176.117 -0.100 0.000 1.462 213 I CA -0.684 60.560 61.300 -0.094 0.000 1.000 213 I CB 1.594 39.388 38.000 -0.344 0.000 1.340 213 I HN 0.415 nan 8.210 nan 0.000 0.462 214 I N 7.139 127.651 120.570 -0.096 0.000 2.410 214 I HA 0.413 4.583 4.170 -0.000 0.000 0.286 214 I C -1.073 174.993 176.117 -0.084 0.000 1.009 214 I CA -0.535 60.720 61.300 -0.075 0.000 1.111 214 I CB 1.668 39.635 38.000 -0.056 0.000 1.262 214 I HN 0.253 nan 8.210 nan 0.000 0.443 215 L N 6.265 127.439 121.223 -0.083 0.000 2.313 215 L HA 0.628 4.968 4.340 -0.000 0.000 0.283 215 L C -0.130 176.700 176.870 -0.067 0.000 1.013 215 L CA -0.424 54.356 54.840 -0.099 0.000 0.816 215 L CB 1.906 43.904 42.059 -0.101 0.000 1.236 215 L HN 0.624 nan 8.230 nan 0.000 0.419 216 T N -1.895 112.611 114.554 -0.080 0.000 2.916 216 T HA 0.485 4.835 4.350 -0.000 0.000 0.298 216 T C -1.180 173.512 174.700 -0.013 0.000 1.031 216 T CA -0.672 61.431 62.100 0.004 0.000 0.993 216 T CB 1.108 69.990 68.868 0.024 0.000 1.045 216 T HN 0.355 nan 8.240 nan 0.000 0.454 217 W N 1.722 123.107 121.300 0.140 0.000 2.417 217 W HA 0.537 5.197 4.660 -0.000 0.000 0.317 217 W C 0.391 177.026 176.519 0.194 0.000 1.121 217 W CA -0.542 56.919 57.345 0.194 0.000 1.208 217 W CB 1.477 31.043 29.460 0.176 0.000 1.253 217 W HN 0.608 nan 8.180 nan 0.000 0.533 218 Q N 2.854 122.972 119.800 0.530 0.000 2.365 218 Q HA 0.485 4.825 4.340 -0.000 0.000 0.269 218 Q C -0.674 175.468 176.000 0.238 0.000 1.061 218 Q CA -1.292 54.694 55.803 0.304 0.000 0.816 218 Q CB 2.968 31.835 28.738 0.215 0.000 1.325 218 Q HN 0.398 nan 8.270 nan 0.000 0.446 219 R N 1.681 122.193 120.500 0.019 0.000 2.387 219 R HA 0.149 4.489 4.340 -0.000 0.000 0.314 219 R C -0.971 175.241 176.300 -0.148 0.000 0.958 219 R CA -0.176 55.741 56.100 -0.306 0.000 0.846 219 R CB 0.669 30.713 30.300 -0.427 0.000 1.147 219 R HN 0.624 nan 8.270 nan 0.000 0.447 220 D N 3.445 123.759 120.400 -0.144 0.000 2.708 220 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 220 D C 0.713 177.002 176.300 -0.018 0.000 1.146 220 D CA 1.900 55.863 54.000 -0.062 0.000 0.662 220 D CB -1.132 39.628 40.800 -0.066 0.000 1.059 220 D HN 1.055 nan 8.370 nan 0.000 0.428 221 G N -0.463 108.346 108.800 0.015 0.000 2.155 221 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 221 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 221 G C 0.031 174.923 174.900 -0.013 0.000 0.983 221 G CA 0.550 45.662 45.100 0.020 0.000 0.676 221 G HN 0.508 nan 8.290 nan 0.000 0.528 222 E N 0.949 121.146 120.200 -0.006 0.000 2.145 222 E HA 0.324 4.674 4.350 -0.000 0.000 0.270 222 E C -0.797 175.814 176.600 0.019 0.000 0.906 222 E CA -0.950 55.446 56.400 -0.007 0.000 0.761 222 E CB 0.844 30.540 29.700 -0.007 0.000 1.116 222 E HN 0.182 nan 8.360 nan 0.000 0.408 223 D N 3.396 123.799 120.400 0.004 0.000 2.586 223 D HA -0.073 4.567 4.640 -0.000 0.000 0.234 223 D C -0.266 176.079 176.300 0.075 0.000 1.132 223 D CA 0.694 54.715 54.000 0.036 0.000 0.860 223 D CB 0.540 41.342 40.800 0.002 0.000 1.159 223 D HN 0.183 nan 8.370 nan 0.000 0.490 224 Q N 1.978 121.861 119.800 0.139 0.000 2.406 224 Q HA 0.087 4.427 4.340 -0.000 0.000 0.242 224 Q C 1.446 177.519 176.000 0.121 0.000 1.036 224 Q CA -0.175 55.712 55.803 0.140 0.000 0.904 224 Q CB 0.867 29.727 28.738 0.203 0.000 1.244 224 Q HN 0.563 nan 8.270 nan 0.000 0.478 225 T N -0.215 114.385 114.554 0.077 0.000 2.622 225 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 225 T C 0.720 175.454 174.700 0.056 0.000 1.047 225 T CA 1.106 63.241 62.100 0.058 0.000 1.159 225 T CB 0.120 69.010 68.868 0.036 0.000 0.863 225 T HN 0.480 nan 8.240 nan 0.000 0.422 226 Q N 0.931 120.761 119.800 0.051 0.000 2.256 226 Q HA 0.312 4.652 4.340 -0.000 0.000 0.232 226 Q C -0.179 175.848 176.000 0.045 0.000 0.965 226 Q CA -0.335 55.492 55.803 0.039 0.000 0.908 226 Q CB 0.721 29.479 28.738 0.032 0.000 1.209 226 Q HN 0.330 nan 8.270 nan 0.000 0.489 227 D N -1.262 119.156 120.400 0.030 0.000 3.046 227 D HA -0.143 4.497 4.640 -0.000 0.000 0.210 227 D C -1.012 175.299 176.300 0.017 0.000 1.124 227 D CA 0.663 54.674 54.000 0.018 0.000 0.986 227 D CB -1.270 39.538 40.800 0.014 0.000 1.118 227 D HN 0.170 nan 8.370 nan 0.000 0.416 228 V N 0.835 120.779 119.914 0.050 0.000 2.394 228 V HA 0.226 4.346 4.120 -0.000 0.000 0.282 228 V C 0.636 176.771 176.094 0.068 0.000 1.031 228 V CA -0.598 61.749 62.300 0.078 0.000 0.881 228 V CB 1.837 33.760 31.823 0.166 0.000 0.982 228 V HN 0.044 nan 8.190 nan 0.000 0.451 229 E N 4.171 124.422 120.200 0.084 0.000 2.167 229 E HA 0.422 4.772 4.350 -0.000 0.000 0.284 229 E C -1.346 175.278 176.600 0.040 0.000 1.016 229 E CA -0.663 55.782 56.400 0.074 0.000 0.817 229 E CB 1.291 31.081 29.700 0.150 0.000 1.080 229 E HN 0.525 nan 8.360 nan 0.000 0.397 230 L N 6.714 127.879 121.223 -0.096 0.000 2.319 230 L HA 0.279 4.619 4.340 -0.000 0.000 0.281 230 L C -0.713 175.906 176.870 -0.417 0.000 1.005 230 L CA -0.802 53.913 54.840 -0.208 0.000 0.828 230 L CB 1.441 43.442 42.059 -0.097 0.000 1.227 230 L HN 0.402 nan 8.230 nan 0.000 0.415 231 V N 1.490 120.914 119.914 -0.817 0.000 3.051 231 V HA 0.372 4.491 4.120 -0.000 0.000 0.306 231 V C 0.458 176.302 176.094 -0.418 0.000 1.083 231 V CA -0.791 61.045 62.300 -0.774 0.000 1.104 231 V CB 0.836 31.951 31.823 -1.180 0.000 1.027 231 V HN 0.902 nan 8.190 nan 0.000 0.483 232 E N 1.392 121.425 120.200 -0.278 0.000 2.414 232 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 232 E C -0.074 176.453 176.600 -0.123 0.000 1.000 232 E CA -0.309 55.994 56.400 -0.161 0.000 0.914 232 E CB 0.522 30.157 29.700 -0.108 0.000 0.948 232 E HN 0.887 nan 8.360 nan 0.000 0.444 233 T N 5.422 119.939 114.554 -0.060 0.000 2.908 233 T HA 0.050 4.400 4.350 -0.000 0.000 0.301 233 T C 0.092 174.832 174.700 0.067 0.000 1.019 233 T CA 0.257 62.374 62.100 0.029 0.000 1.152 233 T CB 0.093 68.978 68.868 0.028 0.000 0.966 233 T HN 0.469 nan 8.240 nan 0.000 0.540 234 R N 2.908 123.494 120.500 0.143 0.000 2.744 234 R HA 0.589 4.929 4.340 -0.000 0.000 0.279 234 R C -3.292 173.138 176.300 0.217 0.000 0.977 234 R CA -2.510 53.684 56.100 0.156 0.000 0.906 234 R CB 1.392 31.754 30.300 0.103 0.000 1.197 234 R HN 0.263 nan 8.270 nan 0.000 0.463 235 P HA 0.090 nan 4.420 nan 0.000 0.276 235 P C -0.033 177.225 177.300 -0.070 0.000 1.230 235 P CA -0.161 62.917 63.100 -0.037 0.000 0.776 235 P CB 1.612 33.302 31.700 -0.016 0.000 0.888 236 A N 3.104 125.821 122.820 -0.171 0.000 2.016 236 A HA 0.279 4.598 4.320 -0.000 0.000 0.217 236 A C 1.654 179.191 177.584 -0.079 0.000 1.162 236 A CA 1.441 53.422 52.037 -0.093 0.000 0.662 236 A CB -1.234 17.698 19.000 -0.114 0.000 0.812 236 A HN 0.699 nan 8.150 nan 0.000 0.450 237 G N -0.317 108.413 108.800 -0.117 0.000 2.184 237 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 237 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 237 G C 0.167 175.017 174.900 -0.083 0.000 0.995 237 G CA 0.769 45.821 45.100 -0.080 0.000 0.651 237 G HN 0.830 nan 8.290 nan 0.000 0.511 238 D N -0.682 119.652 120.400 -0.110 0.000 2.513 238 D HA 0.446 5.086 4.640 -0.000 0.000 0.222 238 D C 1.574 177.805 176.300 -0.114 0.000 1.210 238 D CA 0.396 54.342 54.000 -0.090 0.000 0.825 238 D CB -0.229 40.529 40.800 -0.070 0.000 1.037 238 D HN 1.517 nan 8.370 nan 0.000 0.506 239 G N 0.150 108.847 108.800 -0.171 0.000 2.157 239 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.239 239 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.239 239 G C 0.427 175.181 174.900 -0.243 0.000 0.982 239 G CA 0.503 45.495 45.100 -0.179 0.000 0.650 239 G HN 0.856 nan 8.290 nan 0.000 0.527 240 T N -2.004 112.343 114.554 -0.345 0.000 2.905 240 T HA 0.846 5.196 4.350 -0.000 0.000 0.283 240 T C -0.232 173.992 174.700 -0.793 0.000 1.031 240 T CA -0.921 60.964 62.100 -0.359 0.000 1.002 240 T CB 2.342 71.129 68.868 -0.136 0.000 1.200 240 T HN 0.436 nan 8.240 nan 0.000 0.560 241 F N -0.315 119.362 119.950 -0.455 0.000 2.618 241 F HA 0.670 5.196 4.527 -0.000 0.000 0.332 241 F C 0.335 175.634 175.800 -0.835 0.000 1.061 241 F CA -0.990 56.620 58.000 -0.650 0.000 0.974 241 F CB 2.314 40.874 39.000 -0.732 0.000 1.310 241 F HN 0.568 nan 8.300 nan 0.000 0.491 242 Q N 0.912 120.626 119.800 -0.144 0.000 2.421 242 Q HA 0.628 4.968 4.340 -0.000 0.000 0.280 242 Q C -1.454 174.761 176.000 0.358 0.000 1.085 242 Q CA -1.280 54.646 55.803 0.205 0.000 0.807 242 Q CB 3.846 32.751 28.738 0.278 0.000 1.405 242 Q HN 0.541 nan 8.270 nan 0.000 0.419 243 K N 1.225 121.898 120.400 0.455 0.000 2.597 243 K HA 0.523 4.843 4.320 -0.000 0.000 0.282 243 K C -1.959 174.717 176.600 0.127 0.000 0.975 243 K CA -0.616 55.781 56.287 0.183 0.000 0.867 243 K CB 1.954 34.587 32.500 0.223 0.000 1.465 243 K HN 0.746 nan 8.250 nan 0.000 0.417 244 W N 0.476 121.662 121.300 -0.191 0.000 3.062 244 W HA 0.822 5.482 4.660 -0.000 0.000 0.336 244 W C -1.940 174.446 176.519 -0.222 0.000 1.224 244 W CA -1.100 56.001 57.345 -0.407 0.000 1.159 244 W CB 1.293 30.106 29.460 -1.079 0.000 1.454 244 W HN 0.694 nan 8.180 nan 0.000 0.569 245 A N 1.163 124.172 122.820 0.315 0.000 2.422 245 A HA 0.884 5.204 4.320 -0.000 0.000 0.302 245 A C -1.488 176.462 177.584 0.609 0.000 1.041 245 A CA -0.466 51.797 52.037 0.377 0.000 0.708 245 A CB 1.385 20.531 19.000 0.244 0.000 1.257 245 A HN 1.386 nan 8.150 nan 0.000 0.414 246 A N 0.885 123.999 122.820 0.490 0.000 2.435 246 A HA 0.854 5.173 4.320 -0.000 0.000 0.304 246 A C -1.189 176.329 177.584 -0.110 0.000 1.064 246 A CA -0.610 51.525 52.037 0.163 0.000 0.727 246 A CB 1.686 20.720 19.000 0.057 0.000 1.284 246 A HN 2.094 nan 8.150 nan 0.000 0.415 247 V N 2.027 121.653 119.914 -0.479 0.000 2.925 247 V HA 0.683 4.803 4.120 -0.000 0.000 0.311 247 V C -1.221 174.569 176.094 -0.506 0.000 1.104 247 V CA -0.472 61.512 62.300 -0.527 0.000 0.954 247 V CB 2.234 33.567 31.823 -0.817 0.000 1.022 247 V HN 0.844 nan 8.190 nan 0.000 0.427 248 V N 6.393 126.089 119.914 -0.363 0.000 2.398 248 V HA 0.689 4.809 4.120 -0.000 0.000 0.286 248 V C -0.147 175.739 176.094 -0.346 0.000 1.026 248 V CA -0.114 61.993 62.300 -0.323 0.000 0.868 248 V CB 1.596 33.304 31.823 -0.192 0.000 0.982 248 V HN 0.935 nan 8.190 nan 0.000 0.443 249 V N 3.541 123.219 119.914 -0.392 0.000 3.102 249 V HA 0.781 4.901 4.120 -0.000 0.000 0.312 249 V C -2.926 173.076 176.094 -0.153 0.000 1.135 249 V CA -3.046 59.034 62.300 -0.366 0.000 1.022 249 V CB 2.213 33.563 31.823 -0.788 0.000 1.056 249 V HN 0.632 nan 8.190 nan 0.000 0.436 250 P HA 0.187 nan 4.420 nan 0.000 0.268 250 P C -0.063 177.266 177.300 0.047 0.000 1.204 250 P CA 0.381 63.501 63.100 0.033 0.000 0.768 250 P CB 0.639 32.386 31.700 0.079 0.000 0.842 251 S N 2.885 118.623 115.700 0.064 0.000 2.537 251 S HA 0.344 4.814 4.470 -0.000 0.000 0.286 251 S C 1.470 176.137 174.600 0.111 0.000 1.299 251 S CA 0.995 59.254 58.200 0.098 0.000 1.067 251 S CB -1.147 62.129 63.200 0.127 0.000 0.864 251 S HN 0.887 nan 8.310 nan 0.000 0.494 252 G N 3.872 112.751 108.800 0.131 0.000 2.195 252 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 252 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 252 G C 0.265 175.245 174.900 0.134 0.000 0.984 252 G CA 0.434 45.605 45.100 0.119 0.000 0.633 252 G HN 0.704 nan 8.290 nan 0.000 0.525 253 E N -0.307 119.991 120.200 0.164 0.000 2.630 253 E HA 0.250 4.600 4.350 -0.000 0.000 0.218 253 E C 1.477 178.269 176.600 0.321 0.000 0.977 253 E CA 0.021 56.548 56.400 0.212 0.000 1.038 253 E CB 0.333 30.163 29.700 0.216 0.000 1.051 253 E HN 0.462 nan 8.360 nan 0.000 0.487 254 E N 0.902 121.276 120.200 0.289 0.000 2.160 254 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 254 E C 1.540 178.400 176.600 0.433 0.000 0.991 254 E CA 1.214 57.818 56.400 0.340 0.000 0.810 254 E CB 0.035 29.976 29.700 0.400 0.000 0.742 254 E HN 0.193 nan 8.360 nan 0.000 0.466 255 Q N 0.041 120.038 119.800 0.329 0.000 2.364 255 Q HA -0.003 4.337 4.340 -0.000 0.000 0.207 255 Q C 1.262 177.390 176.000 0.215 0.000 0.970 255 Q CA 0.782 56.734 55.803 0.249 0.000 0.888 255 Q CB -0.099 28.727 28.738 0.148 0.000 0.951 255 Q HN 0.165 nan 8.270 nan 0.000 0.469 256 R N -0.373 120.249 120.500 0.204 0.000 2.323 256 R HA 0.078 4.418 4.340 -0.000 0.000 0.198 256 R C -0.450 175.785 176.300 -0.109 0.000 0.988 256 R CA 0.201 56.312 56.100 0.019 0.000 1.041 256 R CB 0.150 30.395 30.300 -0.091 0.000 0.926 256 R HN 0.231 nan 8.270 nan 0.000 0.476 257 Y N -0.124 120.301 120.300 0.207 0.000 2.393 257 Y HA 0.272 4.821 4.550 -0.000 0.000 0.341 257 Y C 0.380 176.549 175.900 0.449 0.000 0.988 257 Y CA -0.923 57.372 58.100 0.325 0.000 1.078 257 Y CB 2.132 40.718 38.460 0.210 0.000 1.203 257 Y HN -0.135 nan 8.280 nan 0.000 0.453 258 T N -0.897 114.008 114.554 0.585 0.000 2.916 258 T HA 0.462 4.812 4.350 -0.000 0.000 0.298 258 T C -1.046 173.623 174.700 -0.051 0.000 1.031 258 T CA -0.798 61.441 62.100 0.231 0.000 0.993 258 T CB 1.001 69.930 68.868 0.102 0.000 1.045 258 T HN 0.790 nan 8.240 nan 0.000 0.454 259 c N 4.163 122.387 118.600 -0.626 0.000 2.365 259 c HA 0.654 5.224 4.570 -0.000 0.000 0.351 259 c C -0.464 173.174 174.090 -0.753 0.000 1.240 259 c CA -0.259 55.481 56.329 -0.981 0.000 2.062 259 c CB -0.572 41.152 42.510 -1.310 0.000 2.387 259 c HN 1.008 nan 8.230 nan 0.000 0.537 260 H N 4.084 122.968 119.070 -0.311 0.000 2.609 260 H HA 0.504 5.060 4.556 -0.000 0.000 0.344 260 H C -1.020 174.212 175.328 -0.160 0.000 1.040 260 H CA -0.363 55.585 56.048 -0.166 0.000 1.216 260 H CB 1.819 31.520 29.762 -0.102 0.000 1.529 260 H HN 0.489 nan 8.280 nan 0.000 0.519 261 V N 4.040 123.923 119.914 -0.053 0.000 2.448 261 V HA 0.231 4.351 4.120 -0.000 0.000 0.295 261 V C -0.301 175.773 176.094 -0.033 0.000 1.025 261 V CA -0.710 61.546 62.300 -0.073 0.000 0.859 261 V CB 1.921 33.686 31.823 -0.096 0.000 0.988 261 V HN 0.720 nan 8.190 nan 0.000 0.431 262 Q N 3.142 122.919 119.800 -0.038 0.000 2.340 262 Q HA 0.698 5.037 4.340 -0.000 0.000 0.268 262 Q C -1.270 174.732 176.000 0.002 0.000 1.031 262 Q CA -0.678 55.116 55.803 -0.016 0.000 0.804 262 Q CB 2.715 31.436 28.738 -0.028 0.000 1.286 262 Q HN 0.858 nan 8.270 nan 0.000 0.448 263 H N -0.056 118.956 119.070 -0.096 0.000 3.085 263 H HA 0.069 4.625 4.556 -0.000 0.000 0.356 263 H C 0.011 175.313 175.328 -0.043 0.000 1.178 263 H CA -0.392 55.595 56.048 -0.102 0.000 1.214 263 H CB 1.680 31.358 29.762 -0.139 0.000 1.881 263 H HN 0.755 nan 8.280 nan 0.000 0.538 264 E N 2.339 122.230 120.200 -0.514 0.000 2.171 264 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 264 E C 1.444 178.025 176.600 -0.033 0.000 0.997 264 E CA 1.508 57.755 56.400 -0.256 0.000 0.810 264 E CB -0.270 29.245 29.700 -0.310 0.000 0.738 264 E HN 0.829 nan 8.360 nan 0.000 0.467 265 G N 0.535 109.444 108.800 0.180 0.000 2.650 265 G HA2 0.010 3.970 3.960 -0.000 0.000 0.214 265 G HA3 0.010 3.970 3.960 -0.000 0.000 0.214 265 G C 0.641 175.646 174.900 0.176 0.000 1.136 265 G CA -0.185 45.070 45.100 0.258 0.000 0.789 265 G HN 0.076 nan 8.290 nan 0.000 0.536 266 L N 0.631 121.945 121.223 0.152 0.000 2.326 266 L HA 0.240 4.580 4.340 -0.000 0.000 0.278 266 L C -1.075 175.830 176.870 0.059 0.000 1.092 266 L CA -1.728 53.168 54.840 0.093 0.000 0.810 266 L CB 1.729 43.834 42.059 0.077 0.000 1.153 266 L HN -0.060 nan 8.230 nan 0.000 0.439 267 P HA -0.109 nan 4.420 nan 0.000 0.218 267 P C -0.505 176.810 177.300 0.026 0.000 1.149 267 P CA 1.097 64.217 63.100 0.034 0.000 0.817 267 P CB 0.235 31.954 31.700 0.031 0.000 0.785 268 E N -2.346 117.870 120.200 0.027 0.000 2.392 268 E HA 0.392 4.741 4.350 -0.000 0.000 0.279 268 E C -3.156 173.459 176.600 0.024 0.000 0.964 268 E CA -2.644 53.769 56.400 0.021 0.000 0.777 268 E CB 0.562 30.273 29.700 0.019 0.000 1.249 268 E HN -0.233 nan 8.360 nan 0.000 0.449 269 P HA 0.030 nan 4.420 nan 0.000 0.265 269 P C -0.545 176.769 177.300 0.024 0.000 1.187 269 P CA 0.246 63.361 63.100 0.026 0.000 0.766 269 P CB 0.396 32.119 31.700 0.039 0.000 0.820 270 L N 2.886 124.111 121.223 0.003 0.000 2.343 270 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 270 L C 0.425 177.251 176.870 -0.073 0.000 1.056 270 L CA -0.647 54.180 54.840 -0.022 0.000 0.804 270 L CB 1.077 43.118 42.059 -0.030 0.000 1.203 270 L HN 0.333 nan 8.230 nan 0.000 0.440 271 M N 3.717 123.253 119.600 -0.106 0.000 2.393 271 M HA 0.548 5.028 4.480 -0.000 0.000 0.316 271 M C -1.823 174.366 176.300 -0.185 0.000 1.087 271 M CA -0.572 54.572 55.300 -0.260 0.000 0.937 271 M CB 1.716 34.209 32.600 -0.179 0.000 1.668 271 M HN 0.361 nan 8.290 nan 0.000 0.438 272 L N 4.215 125.293 121.223 -0.241 0.000 2.401 272 L HA 0.669 5.008 4.340 -0.000 0.000 0.266 272 L C -0.438 176.416 176.870 -0.026 0.000 0.991 272 L CA -0.403 54.380 54.840 -0.095 0.000 0.818 272 L CB 2.201 44.221 42.059 -0.067 0.000 1.321 272 L HN 0.728 nan 8.230 nan 0.000 0.413 273 R N 0.700 121.251 120.500 0.086 0.000 2.628 273 R HA 0.347 4.687 4.340 -0.000 0.000 0.288 273 R C -1.408 175.046 176.300 0.256 0.000 0.980 273 R CA -0.635 55.585 56.100 0.200 0.000 0.891 273 R CB 1.701 32.085 30.300 0.139 0.000 1.188 273 R HN 0.660 nan 8.270 nan 0.000 0.450 274 W N 0.000 121.408 121.300 0.180 0.000 2.388 274 W HA 0.000 4.661 4.660 0.001 0.000 0.303 274 W CA 0.000 57.423 57.345 0.130 0.000 1.226 274 W CB 0.000 29.553 29.460 0.155 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535