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 1juh_1_D DATA FIRST_RESID 5 DATA SEQUENCE LIVEDAPDHV RPYVIRHYSH ARAVTVDTQL YRFYVTGPSS GYAFTLMGTN DATA SEQUENCE APHSDALGVL PHIHQKHYEN FYCNKGSFQL WAQSGNETQQ TRVLSSGDYG DATA SEQUENCE SVPRNVTHTF QIQDPDTEMT GVIVPGGFED LFYYLGTNAT DTTHTPYIPX DATA SEQUENCE XXXXXXXXXX XXXXXSTLQS FDVYAELSFT PRTDTVNGTA PANTVWHTGA DATA SEQUENCE NALASTAGDP YFIANGWGPK YLNSQYGYQI VAPFVTATQA QDTNYTLSTI DATA SEQUENCE SMSTTPSTVT VPTWSFPGAC AFQVQEGRVV VQIGDYAATE LGSGDVAFIP DATA SEQUENCE GGVEFKYYSE AYFSKVLFVS SGSDGLDQNL VNGGEEWSSV SFPADW 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.876 176.870 0.010 0.000 1.165 5 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 5 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 6 I N 2.826 123.430 120.570 0.057 0.000 2.556 6 I HA 0.404 4.571 4.170 -0.004 0.000 0.284 6 I C 0.216 176.373 176.117 0.066 0.000 1.114 6 I CA 0.007 61.345 61.300 0.064 0.000 1.418 6 I CB 0.778 38.812 38.000 0.057 0.000 1.394 6 I HN 0.062 nan 8.210 nan 0.000 0.552 7 V N 4.028 123.984 119.914 0.070 0.000 3.040 7 V HA 0.567 4.685 4.120 -0.004 0.000 0.312 7 V C 0.386 176.519 176.094 0.064 0.000 1.115 7 V CA -0.689 61.629 62.300 0.029 0.000 0.998 7 V CB 2.607 34.378 31.823 -0.086 0.000 1.042 7 V HN 0.633 nan 8.190 nan 0.000 0.433 8 E N 0.875 121.115 120.200 0.067 0.000 2.415 8 E HA 0.236 4.583 4.350 -0.004 0.000 0.197 8 E C -0.520 176.162 176.600 0.136 0.000 1.007 8 E CA 0.605 57.082 56.400 0.128 0.000 0.890 8 E CB 0.479 30.263 29.700 0.140 0.000 0.891 8 E HN 0.973 nan 8.360 nan 0.000 0.496 9 D N -0.714 119.721 120.400 0.058 0.000 2.661 9 D HA 0.456 5.093 4.640 -0.004 0.000 0.228 9 D C -1.037 175.199 176.300 -0.108 0.000 1.183 9 D CA -0.556 53.466 54.000 0.037 0.000 0.844 9 D CB 1.798 42.638 40.800 0.067 0.000 1.555 9 D HN 0.008 nan 8.370 nan 0.000 0.453 10 A N 1.697 124.434 122.820 -0.139 0.000 2.498 10 A HA 0.443 4.761 4.320 -0.004 0.000 0.239 10 A C -2.152 175.192 177.584 -0.400 0.000 1.068 10 A CA -0.640 51.158 52.037 -0.398 0.000 0.766 10 A CB -0.329 18.537 19.000 -0.224 0.000 1.003 10 A HN 0.347 nan 8.150 nan 0.000 0.497 11 P HA 0.094 nan 4.420 nan 0.000 0.270 11 P C -0.132 176.993 177.300 -0.293 0.000 1.223 11 P CA 0.038 62.878 63.100 -0.432 0.000 0.785 11 P CB 0.486 31.802 31.700 -0.641 0.000 0.923 12 D N -0.524 119.813 120.400 -0.105 0.000 2.328 12 D HA -0.034 4.603 4.640 -0.004 0.000 0.226 12 D C 0.370 176.710 176.300 0.067 0.000 1.066 12 D CA 0.528 54.523 54.000 -0.008 0.000 0.861 12 D CB -0.453 40.381 40.800 0.057 0.000 0.912 12 D HN 0.514 nan 8.370 nan 0.000 0.521 13 H N -2.571 116.449 119.070 -0.084 0.000 2.990 13 H HA 0.457 5.011 4.556 -0.004 0.000 0.343 13 H C -1.119 174.188 175.328 -0.035 0.000 1.270 13 H CA -1.136 54.888 56.048 -0.041 0.000 1.118 13 H CB 0.586 30.350 29.762 0.003 0.000 1.861 13 H HN -0.238 nan 8.280 nan 0.000 0.544 14 V N 2.441 122.377 119.914 0.037 0.000 2.521 14 V HA 0.298 4.415 4.120 -0.004 0.000 0.286 14 V C 0.411 176.589 176.094 0.140 0.000 1.034 14 V CA 0.309 62.652 62.300 0.072 0.000 1.045 14 V CB -0.194 31.726 31.823 0.161 0.000 0.974 14 V HN 0.881 nan 8.190 nan 0.000 0.480 15 R N 4.060 124.676 120.500 0.194 0.000 2.728 15 R HA 0.529 4.867 4.340 -0.004 0.000 0.274 15 R C -3.407 173.080 176.300 0.312 0.000 1.032 15 R CA -1.839 54.396 56.100 0.226 0.000 0.866 15 R CB 1.075 31.454 30.300 0.131 0.000 1.263 15 R HN 0.294 nan 8.270 nan 0.000 0.475 16 P HA 0.183 nan 4.420 nan 0.000 0.276 16 P C -1.608 175.631 177.300 -0.102 0.000 1.230 16 P CA -0.041 63.028 63.100 -0.053 0.000 0.776 16 P CB 0.205 31.793 31.700 -0.187 0.000 0.888 17 Y N -0.269 119.934 120.300 -0.162 0.000 2.713 17 Y HA 0.722 5.269 4.550 -0.005 0.000 0.335 17 Y C -2.065 173.751 175.900 -0.139 0.000 1.222 17 Y CA -1.365 56.622 58.100 -0.188 0.000 1.061 17 Y CB 0.537 38.925 38.460 -0.119 0.000 1.314 17 Y HN 0.088 nan 8.280 nan 0.000 0.453 18 V N 3.190 123.140 119.914 0.060 0.000 2.709 18 V HA 0.568 4.685 4.120 -0.004 0.000 0.308 18 V C -1.066 175.108 176.094 0.134 0.000 1.062 18 V CA -0.772 61.503 62.300 -0.042 0.000 0.901 18 V CB 1.972 33.743 31.823 -0.087 0.000 1.003 18 V HN 0.816 nan 8.190 nan 0.000 0.425 19 I N 4.691 125.319 120.570 0.097 0.000 2.478 19 I HA 0.577 4.745 4.170 -0.004 0.000 0.287 19 I C -0.057 176.073 176.117 0.022 0.000 1.042 19 I CA -0.623 60.766 61.300 0.148 0.000 1.067 19 I CB 1.201 39.388 38.000 0.312 0.000 1.233 19 I HN 0.532 nan 8.210 nan 0.000 0.431 20 R N 5.325 125.858 120.500 0.056 0.000 2.694 20 R HA 0.135 4.472 4.340 -0.004 0.000 0.268 20 R C -0.034 176.301 176.300 0.057 0.000 1.061 20 R CA -0.239 55.878 56.100 0.029 0.000 1.133 20 R CB 0.196 30.533 30.300 0.062 0.000 1.020 20 R HN 0.706 nan 8.270 nan 0.000 0.475 21 H N 1.765 120.736 119.070 -0.164 0.000 3.064 21 H HA -0.147 4.406 4.556 -0.005 0.000 0.329 21 H C 0.023 175.329 175.328 -0.037 0.000 1.020 21 H CA 0.432 56.304 56.048 -0.293 0.000 1.402 21 H CB 0.246 29.767 29.762 -0.402 0.000 1.379 21 H HN 0.508 nan 8.280 nan 0.000 0.594 22 Y N 0.340 120.760 120.300 0.201 0.000 4.604 22 Y HA -0.312 4.235 4.550 -0.005 0.000 0.230 22 Y C 0.932 176.994 175.900 0.270 0.000 1.066 22 Y CA 0.603 58.773 58.100 0.117 0.000 1.990 22 Y CB -2.336 36.092 38.460 -0.053 0.000 1.619 22 Y HN 0.390 nan 8.280 nan 0.000 0.649 23 S N -0.094 115.864 115.700 0.431 0.000 2.580 23 S HA -0.032 4.435 4.470 -0.004 0.000 0.266 23 S C 1.581 176.370 174.600 0.315 0.000 1.354 23 S CA 0.017 58.470 58.200 0.421 0.000 1.008 23 S CB 0.502 63.896 63.200 0.323 0.000 0.898 23 S HN 0.621 nan 8.310 nan 0.000 0.555 24 H N 1.879 121.059 119.070 0.183 0.000 2.289 24 H HA -0.197 4.356 4.556 -0.004 0.000 0.296 24 H C 1.320 176.659 175.328 0.018 0.000 1.091 24 H CA 1.599 57.656 56.048 0.014 0.000 1.274 24 H CB -0.505 29.247 29.762 -0.016 0.000 1.364 24 H HN 0.870 nan 8.280 nan 0.000 0.490 25 A N 0.846 123.648 122.820 -0.031 0.000 2.511 25 A HA -0.273 4.045 4.320 -0.004 0.000 0.297 25 A C 0.791 178.315 177.584 -0.100 0.000 1.476 25 A CA 1.406 53.394 52.037 -0.082 0.000 0.757 25 A CB -2.132 16.721 19.000 -0.245 0.000 1.072 25 A HN 0.821 nan 8.150 nan 0.000 0.413 26 R N -3.637 116.792 120.500 -0.118 0.000 3.416 26 R HA -0.214 4.123 4.340 -0.004 0.000 0.263 26 R C 0.593 176.886 176.300 -0.012 0.000 1.053 26 R CA 0.685 56.786 56.100 0.002 0.000 0.705 26 R CB -2.377 28.038 30.300 0.191 0.000 1.124 26 R HN 2.135 nan 8.270 nan 0.000 0.444 27 A N 0.400 122.910 122.820 -0.517 0.000 2.567 27 A HA 0.288 4.606 4.320 -0.004 0.000 0.240 27 A C 0.456 178.067 177.584 0.045 0.000 1.053 27 A CA 0.516 52.404 52.037 -0.249 0.000 0.755 27 A CB 0.719 19.502 19.000 -0.361 0.000 0.978 27 A HN 0.179 nan 8.150 nan 0.000 0.507 28 V N 2.349 122.369 119.914 0.178 0.000 3.049 28 V HA 0.771 4.888 4.120 -0.004 0.000 0.309 28 V C 0.044 176.288 176.094 0.250 0.000 1.148 28 V CA 0.259 62.718 62.300 0.266 0.000 0.990 28 V CB 2.873 34.961 31.823 0.440 0.000 1.039 28 V HN 1.394 nan 8.190 nan 0.000 0.430 29 T N 1.725 116.398 114.554 0.198 0.000 2.887 29 T HA 0.823 5.170 4.350 -0.004 0.000 0.288 29 T C -1.154 173.671 174.700 0.208 0.000 1.021 29 T CA -0.727 61.452 62.100 0.131 0.000 1.000 29 T CB 1.732 70.629 68.868 0.048 0.000 1.034 29 T HN 0.562 nan 8.240 nan 0.000 0.467 30 V N 3.454 123.494 119.914 0.209 0.000 2.419 30 V HA 0.378 4.495 4.120 -0.004 0.000 0.287 30 V C -0.051 176.104 176.094 0.101 0.000 1.017 30 V CA -0.399 62.038 62.300 0.228 0.000 0.844 30 V CB 0.579 32.663 31.823 0.435 0.000 1.011 30 V HN 1.159 nan 8.190 nan 0.000 0.429 31 D N 3.018 123.453 120.400 0.057 0.000 3.771 31 D HA -0.271 4.366 4.640 -0.004 0.000 0.145 31 D C 1.644 177.940 176.300 -0.006 0.000 0.892 31 D CA 2.360 56.372 54.000 0.021 0.000 1.080 31 D CB -0.678 40.132 40.800 0.016 0.000 0.498 31 D HN 0.801 nan 8.370 nan 0.000 0.499 32 T N -1.487 113.045 114.554 -0.037 0.000 3.129 32 T HA 0.106 4.454 4.350 -0.004 0.000 0.251 32 T C 0.830 175.430 174.700 -0.167 0.000 1.117 32 T CA 0.385 62.435 62.100 -0.083 0.000 1.034 32 T CB 0.042 68.843 68.868 -0.111 0.000 0.968 32 T HN 0.302 nan 8.240 nan 0.000 0.526 33 Q N 0.996 120.689 119.800 -0.179 0.000 2.261 33 Q HA 0.597 4.934 4.340 -0.004 0.000 0.252 33 Q C -1.060 174.657 176.000 -0.471 0.000 0.915 33 Q CA -0.466 55.125 55.803 -0.353 0.000 0.915 33 Q CB 1.974 30.471 28.738 -0.401 0.000 1.204 33 Q HN 0.380 nan 8.270 nan 0.000 0.421 34 L N 3.321 124.277 121.223 -0.445 0.000 2.313 34 L HA 0.450 4.787 4.340 -0.004 0.000 0.283 34 L C -1.620 174.945 176.870 -0.509 0.000 1.013 34 L CA -0.729 53.904 54.840 -0.344 0.000 0.816 34 L CB 0.698 42.697 42.059 -0.100 0.000 1.236 34 L HN 0.585 nan 8.230 nan 0.000 0.419 35 Y N 4.063 124.231 120.300 -0.220 0.000 2.360 35 Y HA 0.627 5.175 4.550 -0.003 0.000 0.337 35 Y C -0.051 175.403 175.900 -0.743 0.000 1.039 35 Y CA -0.736 57.052 58.100 -0.521 0.000 1.109 35 Y CB 1.462 39.551 38.460 -0.618 0.000 1.201 35 Y HN 0.426 nan 8.280 nan 0.000 0.458 36 R N 2.216 122.208 120.500 -0.847 0.000 2.686 36 R HA 0.532 4.870 4.340 -0.004 0.000 0.286 36 R C -1.890 173.616 176.300 -1.324 0.000 0.969 36 R CA -0.906 54.622 56.100 -0.953 0.000 0.898 36 R CB 1.581 31.407 30.300 -0.792 0.000 1.183 36 R HN 0.512 nan 8.270 nan 0.000 0.456 37 F N 2.871 122.595 119.950 -0.377 0.000 2.307 37 F HA 0.297 4.822 4.527 -0.004 0.000 0.369 37 F C 0.331 176.024 175.800 -0.179 0.000 1.076 37 F CA -0.645 57.217 58.000 -0.231 0.000 1.149 37 F CB 0.451 39.410 39.000 -0.068 0.000 1.410 37 F HN 0.566 nan 8.300 nan 0.000 0.481 38 Y N 0.737 121.086 120.300 0.082 0.000 2.263 38 Y HA 0.082 4.628 4.550 -0.005 0.000 0.292 38 Y C 0.933 176.923 175.900 0.151 0.000 1.130 38 Y CA 0.324 58.483 58.100 0.098 0.000 1.179 38 Y CB -0.080 38.408 38.460 0.047 0.000 0.998 38 Y HN 0.093 nan 8.280 nan 0.000 0.532 39 V N 0.692 120.763 119.914 0.263 0.000 2.577 39 V HA 0.441 4.559 4.120 -0.004 0.000 0.303 39 V C -0.058 176.070 176.094 0.058 0.000 1.042 39 V CA -0.724 61.657 62.300 0.135 0.000 0.872 39 V CB 1.674 33.605 31.823 0.180 0.000 0.998 39 V HN 0.226 nan 8.190 nan 0.000 0.423 40 T N 0.929 115.428 114.554 -0.091 0.000 2.883 40 T HA 0.603 4.950 4.350 -0.004 0.000 0.284 40 T C 1.285 175.803 174.700 -0.304 0.000 1.041 40 T CA 0.093 62.123 62.100 -0.117 0.000 1.007 40 T CB 1.721 70.532 68.868 -0.095 0.000 1.220 40 T HN 0.695 nan 8.240 nan 0.000 0.552 41 G N 0.629 109.231 108.800 -0.330 0.000 2.433 41 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.216 41 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.216 41 G C -0.972 173.197 174.900 -1.218 0.000 1.186 41 G CA 0.727 45.382 45.100 -0.741 0.000 0.779 41 G HN 0.618 nan 8.290 nan 0.000 0.543 42 P HA -0.051 nan 4.420 nan 0.000 0.215 42 P C 2.215 179.273 177.300 -0.404 0.000 1.153 42 P CA 1.643 64.458 63.100 -0.476 0.000 0.853 42 P CB -0.046 31.552 31.700 -0.171 0.000 0.788 43 S N -1.036 114.410 115.700 -0.423 0.000 2.453 43 S HA -0.067 4.401 4.470 -0.004 0.000 0.231 43 S C 1.652 175.830 174.600 -0.702 0.000 1.005 43 S CA 1.413 59.319 58.200 -0.490 0.000 0.949 43 S CB -0.695 62.225 63.200 -0.466 0.000 0.774 43 S HN 0.211 nan 8.310 nan 0.000 0.510 44 S N -0.781 114.514 115.700 -0.675 0.000 2.578 44 S HA 0.440 4.908 4.470 -0.004 0.000 0.231 44 S C 1.094 175.510 174.600 -0.308 0.000 0.994 44 S CA 0.530 58.365 58.200 -0.608 0.000 0.956 44 S CB 0.298 62.992 63.200 -0.844 0.000 0.870 44 S HN 0.799 nan 8.310 nan 0.000 0.494 45 G N 1.062 109.681 108.800 -0.302 0.000 2.221 45 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.265 45 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.265 45 G C 0.248 175.146 174.900 -0.004 0.000 1.041 45 G CA 0.090 45.139 45.100 -0.086 0.000 0.807 45 G HN 0.847 nan 8.290 nan 0.000 0.502 46 Y N -4.266 115.974 120.300 -0.100 0.000 4.668 46 Y HA -0.295 4.253 4.550 -0.004 0.000 0.234 46 Y C 2.247 178.098 175.900 -0.082 0.000 1.056 46 Y CA 1.334 59.390 58.100 -0.073 0.000 2.025 46 Y CB -1.853 36.594 38.460 -0.021 0.000 1.613 46 Y HN 1.055 nan 8.280 nan 0.000 0.653 47 A N -0.091 122.632 122.820 -0.161 0.000 1.873 47 A HA 0.310 4.628 4.320 -0.004 0.000 0.215 47 A C 0.519 178.078 177.584 -0.042 0.000 1.186 47 A CA 2.069 54.027 52.037 -0.132 0.000 0.616 47 A CB -0.155 18.665 19.000 -0.300 0.000 0.823 47 A HN 0.776 nan 8.150 nan 0.000 0.442 48 F N -5.002 114.934 119.950 -0.023 0.000 2.807 48 F HA 0.606 5.131 4.527 -0.004 0.000 0.316 48 F C -0.968 174.801 175.800 -0.051 0.000 1.162 48 F CA -1.055 56.907 58.000 -0.063 0.000 0.910 48 F CB 0.613 39.532 39.000 -0.134 0.000 1.314 48 F HN -0.264 nan 8.300 nan 0.000 0.454 49 T N 2.475 117.191 114.554 0.270 0.000 2.841 49 T HA 0.673 5.021 4.350 -0.004 0.000 0.283 49 T C -1.479 173.347 174.700 0.210 0.000 1.000 49 T CA -0.470 61.749 62.100 0.199 0.000 0.977 49 T CB 1.611 70.576 68.868 0.161 0.000 0.979 49 T HN 0.835 nan 8.240 nan 0.000 0.446 50 L N 5.605 126.954 121.223 0.210 0.000 2.372 50 L HA 0.712 5.049 4.340 -0.004 0.000 0.273 50 L C -0.731 176.232 176.870 0.155 0.000 0.989 50 L CA -0.696 54.231 54.840 0.146 0.000 0.841 50 L CB 0.764 42.906 42.059 0.138 0.000 1.225 50 L HN 0.750 nan 8.230 nan 0.000 0.414 51 M N 3.220 122.858 119.600 0.063 0.000 2.644 51 M HA 0.877 5.354 4.480 -0.004 0.000 0.304 51 M C -0.580 175.674 176.300 -0.077 0.000 1.215 51 M CA -0.662 54.577 55.300 -0.101 0.000 0.871 51 M CB 2.092 34.561 32.600 -0.219 0.000 1.740 51 M HN 0.470 nan 8.290 nan 0.000 0.464 52 G N 0.525 109.202 108.800 -0.205 0.000 2.513 52 G HA2 0.670 4.628 3.960 -0.004 0.000 0.317 52 G HA3 0.670 4.628 3.960 -0.004 0.000 0.317 52 G C -1.445 173.356 174.900 -0.165 0.000 1.277 52 G CA -0.522 44.559 45.100 -0.031 0.000 0.955 52 G HN 0.712 nan 8.290 nan 0.000 0.484 53 T N 1.868 116.354 114.554 -0.114 0.000 2.809 53 T HA 0.425 4.772 4.350 -0.004 0.000 0.284 53 T C -0.378 174.262 174.700 -0.099 0.000 0.992 53 T CA -0.501 61.482 62.100 -0.194 0.000 0.957 53 T CB 1.079 69.812 68.868 -0.225 0.000 0.942 53 T HN 0.477 nan 8.240 nan 0.000 0.439 54 N N 1.494 120.145 118.700 -0.081 0.000 2.362 54 N HA 0.805 5.542 4.740 -0.004 0.000 0.298 54 N C -0.952 174.507 175.510 -0.085 0.000 1.048 54 N CA -0.515 52.578 53.050 0.072 0.000 0.858 54 N CB 1.800 40.439 38.487 0.253 0.000 1.218 54 N HN 0.849 nan 8.380 nan 0.000 0.488 55 A N 1.843 124.548 122.820 -0.190 0.000 2.608 55 A HA 0.689 5.006 4.320 -0.004 0.000 0.292 55 A C -2.998 174.228 177.584 -0.597 0.000 1.066 55 A CA -1.052 50.653 52.037 -0.553 0.000 0.676 55 A CB 1.477 20.322 19.000 -0.258 0.000 1.277 55 A HN 0.444 nan 8.150 nan 0.000 0.413 56 P HA 0.322 nan 4.420 nan 0.000 0.284 56 P C -0.593 176.672 177.300 -0.057 0.000 1.292 56 P CA -0.257 62.666 63.100 -0.295 0.000 0.800 56 P CB 0.497 32.046 31.700 -0.252 0.000 1.188 57 H N -0.191 118.877 119.070 -0.004 0.000 2.972 57 H HA 0.268 4.826 4.556 0.003 0.000 0.343 57 H C -0.427 174.916 175.328 0.025 0.000 1.054 57 H CA 0.871 56.942 56.048 0.038 0.000 1.412 57 H CB 0.161 29.954 29.762 0.051 0.000 1.385 57 H HN 0.273 nan 8.280 nan 0.000 0.600 58 S N 2.591 117.868 115.700 -0.704 0.000 2.541 58 S HA 0.194 4.661 4.470 -0.004 0.000 0.280 58 S C -0.207 174.062 174.600 -0.552 0.000 1.112 58 S CA -0.851 57.082 58.200 -0.445 0.000 0.925 58 S CB 1.264 64.354 63.200 -0.183 0.000 1.067 58 S HN 0.818 nan 8.310 nan 0.000 0.479 59 D N 2.086 122.348 120.400 -0.229 0.000 2.339 59 D HA 0.322 4.959 4.640 -0.004 0.000 0.217 59 D C 0.460 176.736 176.300 -0.040 0.000 1.050 59 D CA 0.386 54.349 54.000 -0.061 0.000 0.856 59 D CB 0.704 41.541 40.800 0.061 0.000 0.922 59 D HN 0.558 nan 8.370 nan 0.000 0.518 60 A N 0.144 122.922 122.820 -0.071 0.000 2.386 60 A HA 0.596 4.913 4.320 -0.004 0.000 0.308 60 A C -0.118 177.415 177.584 -0.085 0.000 1.128 60 A CA -0.614 51.384 52.037 -0.066 0.000 0.789 60 A CB 1.093 20.055 19.000 -0.063 0.000 1.325 60 A HN 0.060 nan 8.150 nan 0.000 0.437 61 L N 0.847 121.998 121.223 -0.120 0.000 2.506 61 L HA 0.171 4.509 4.340 -0.004 0.000 0.281 61 L C 1.697 178.420 176.870 -0.246 0.000 1.228 61 L CA 0.404 55.134 54.840 -0.184 0.000 0.850 61 L CB 0.502 42.421 42.059 -0.233 0.000 1.110 61 L HN 0.975 nan 8.230 nan 0.000 0.496 62 G N 2.035 110.545 108.800 -0.483 0.000 2.813 62 G HA2 0.194 4.152 3.960 -0.004 0.000 0.209 62 G HA3 0.194 4.152 3.960 -0.004 0.000 0.209 62 G C 0.064 174.668 174.900 -0.494 0.000 1.150 62 G CA 0.327 45.080 45.100 -0.577 0.000 0.785 62 G HN 0.366 nan 8.290 nan 0.000 0.535 63 V N -0.207 119.431 119.914 -0.460 0.000 3.098 63 V HA 0.386 4.503 4.120 -0.004 0.000 0.294 63 V C -1.032 174.998 176.094 -0.107 0.000 1.351 63 V CA -1.136 61.068 62.300 -0.161 0.000 0.999 63 V CB 1.944 33.797 31.823 0.051 0.000 1.104 63 V HN 0.063 nan 8.190 nan 0.000 0.438 64 L N 5.603 126.795 121.223 -0.052 0.000 2.461 64 L HA 0.349 4.686 4.340 -0.004 0.000 0.272 64 L C -2.101 174.791 176.870 0.037 0.000 1.197 64 L CA -1.383 53.436 54.840 -0.035 0.000 0.836 64 L CB 0.905 42.943 42.059 -0.036 0.000 1.105 64 L HN 0.504 nan 8.230 nan 0.000 0.477 65 P HA 0.014 nan 4.420 nan 0.000 0.264 65 P C -1.036 176.193 177.300 -0.118 0.000 1.183 65 P CA 0.579 63.589 63.100 -0.149 0.000 0.763 65 P CB 0.363 32.019 31.700 -0.075 0.000 0.807 66 H N 1.366 120.186 119.070 -0.416 0.000 2.948 66 H HA 0.587 5.140 4.556 -0.005 0.000 0.315 66 H C -1.464 173.607 175.328 -0.428 0.000 1.360 66 H CA -0.860 54.982 56.048 -0.342 0.000 1.125 66 H CB 0.601 30.188 29.762 -0.291 0.000 1.844 66 H HN 0.177 nan 8.280 nan 0.000 0.529 67 I N 0.825 121.293 120.570 -0.170 0.000 2.785 67 I HA 0.273 4.440 4.170 -0.004 0.000 0.302 67 I C -0.737 175.393 176.117 0.022 0.000 1.069 67 I CA -0.834 60.397 61.300 -0.115 0.000 1.045 67 I CB 2.358 40.346 38.000 -0.021 0.000 1.236 67 I HN 0.481 nan 8.210 nan 0.000 0.429 68 H N 4.486 123.741 119.070 0.307 0.000 2.547 68 H HA 0.313 4.866 4.556 -0.005 0.000 0.342 68 H C -0.453 175.005 175.328 0.218 0.000 1.048 68 H CA -0.449 55.804 56.048 0.342 0.000 1.204 68 H CB 2.184 32.103 29.762 0.261 0.000 1.493 68 H HN 0.576 nan 8.280 nan 0.000 0.511 69 Q N 1.309 121.310 119.800 0.335 0.000 2.354 69 Q HA 0.046 4.383 4.340 -0.004 0.000 0.203 69 Q C 0.574 176.650 176.000 0.127 0.000 0.933 69 Q CA 0.782 56.656 55.803 0.119 0.000 0.901 69 Q CB 0.610 29.328 28.738 -0.033 0.000 1.007 69 Q HN 0.435 nan 8.270 nan 0.000 0.495 70 K N -0.715 119.799 120.400 0.191 0.000 2.438 70 K HA 0.167 4.484 4.320 -0.004 0.000 0.206 70 K C -0.591 175.886 176.600 -0.205 0.000 1.081 70 K CA 0.029 56.315 56.287 -0.000 0.000 1.053 70 K CB 0.880 33.349 32.500 -0.051 0.000 0.908 70 K HN 0.089 nan 8.250 nan 0.000 0.556 71 H N -0.809 118.332 119.070 0.117 0.000 2.538 71 H HA 0.226 4.779 4.556 -0.004 0.000 0.353 71 H C -1.635 173.741 175.328 0.079 0.000 1.109 71 H CA -0.745 55.320 56.048 0.029 0.000 1.192 71 H CB 1.162 30.789 29.762 -0.226 0.000 1.555 71 H HN -0.080 nan 8.280 nan 0.000 0.518 72 Y N 1.705 122.045 120.300 0.068 0.000 2.341 72 Y HA 0.264 4.811 4.550 -0.005 0.000 0.340 72 Y C -0.053 175.845 175.900 -0.002 0.000 0.997 72 Y CA -0.765 57.379 58.100 0.074 0.000 1.149 72 Y CB 0.729 39.285 38.460 0.160 0.000 1.171 72 Y HN 0.674 nan 8.280 nan 0.000 0.494 73 E N 4.374 124.755 120.200 0.301 0.000 2.214 73 E HA 0.377 4.725 4.350 -0.004 0.000 0.274 73 E C -1.173 175.550 176.600 0.205 0.000 0.977 73 E CA -0.633 55.837 56.400 0.116 0.000 0.827 73 E CB 0.720 30.433 29.700 0.020 0.000 1.130 73 E HN 0.651 nan 8.360 nan 0.000 0.394 74 N N 3.251 121.977 118.700 0.042 0.000 2.371 74 N HA 0.272 5.009 4.740 -0.004 0.000 0.291 74 N C -1.591 173.924 175.510 0.009 0.000 1.053 74 N CA -0.424 52.720 53.050 0.156 0.000 0.870 74 N CB 1.080 39.736 38.487 0.282 0.000 1.503 74 N HN 0.273 nan 8.380 nan 0.000 0.485 75 F N 2.031 122.007 119.950 0.043 0.000 2.427 75 F HA 0.357 4.881 4.527 -0.004 0.000 0.346 75 F C -0.207 175.786 175.800 0.322 0.000 1.120 75 F CA -0.683 57.406 58.000 0.147 0.000 1.033 75 F CB 0.971 40.077 39.000 0.176 0.000 1.126 75 F HN 0.371 nan 8.300 nan 0.000 0.462 76 Y N 3.465 124.007 120.300 0.404 0.000 2.373 76 Y HA 0.451 4.999 4.550 -0.002 0.000 0.336 76 Y C -0.931 175.230 175.900 0.435 0.000 0.979 76 Y CA -1.562 56.779 58.100 0.401 0.000 1.080 76 Y CB 1.301 39.958 38.460 0.328 0.000 1.190 76 Y HN 0.716 nan 8.280 nan 0.000 0.446 77 C N 7.288 126.555 119.300 -0.055 0.000 2.349 77 C HA 0.308 4.765 4.460 -0.004 0.000 0.348 77 C C 0.835 175.775 174.990 -0.082 0.000 1.223 77 C CA -0.278 58.822 59.018 0.136 0.000 1.746 77 C CB -1.493 26.275 27.740 0.047 0.000 2.360 77 C HN 1.078 nan 8.230 nan 0.000 0.533 78 N N 2.861 121.658 118.700 0.163 0.000 2.207 78 N HA 0.055 4.792 4.740 -0.004 0.000 0.182 78 N C -0.149 175.458 175.510 0.163 0.000 1.020 78 N CA 0.965 54.133 53.050 0.197 0.000 0.858 78 N CB 0.089 38.724 38.487 0.248 0.000 0.991 78 N HN 0.863 nan 8.380 nan 0.000 0.427 79 K N -2.335 118.176 120.400 0.185 0.000 2.615 79 K HA 0.600 4.917 4.320 -0.004 0.000 0.291 79 K C 0.004 176.716 176.600 0.186 0.000 1.017 79 K CA -0.697 55.691 56.287 0.169 0.000 0.882 79 K CB 1.216 33.830 32.500 0.189 0.000 1.522 79 K HN 0.027 nan 8.250 nan 0.000 0.412 80 G N 0.322 109.215 108.800 0.155 0.000 2.539 80 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.256 80 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.256 80 G C -0.552 174.436 174.900 0.147 0.000 1.233 80 G CA 0.087 45.285 45.100 0.163 0.000 0.936 80 G HN 1.424 nan 8.290 nan 0.000 0.571 81 S N -1.227 114.587 115.700 0.190 0.000 2.565 81 S HA 0.798 5.265 4.470 -0.004 0.000 0.274 81 S C -1.118 173.627 174.600 0.242 0.000 1.144 81 S CA 0.397 58.665 58.200 0.114 0.000 0.849 81 S CB 1.088 64.315 63.200 0.045 0.000 1.103 81 S HN 2.187 nan 8.310 nan 0.000 0.455 82 F N 0.933 120.942 119.950 0.098 0.000 2.654 82 F HA 0.701 5.226 4.527 -0.004 0.000 0.308 82 F C -0.941 174.882 175.800 0.037 0.000 1.108 82 F CA -0.906 57.164 58.000 0.116 0.000 0.957 82 F CB 1.396 40.503 39.000 0.179 0.000 1.309 82 F HN 0.663 nan 8.300 nan 0.000 0.446 83 Q N 2.170 122.055 119.800 0.141 0.000 2.230 83 Q HA 0.697 5.034 4.340 -0.004 0.000 0.253 83 Q C -1.958 174.000 176.000 -0.070 0.000 0.919 83 Q CA -0.995 54.666 55.803 -0.237 0.000 0.908 83 Q CB 1.919 30.321 28.738 -0.559 0.000 1.245 83 Q HN 0.851 nan 8.270 nan 0.000 0.437 84 L N 3.996 125.040 121.223 -0.298 0.000 2.385 84 L HA 0.602 4.940 4.340 -0.004 0.000 0.273 84 L C -1.927 174.868 176.870 -0.124 0.000 0.990 84 L CA -0.214 54.603 54.840 -0.038 0.000 0.821 84 L CB 1.402 43.423 42.059 -0.063 0.000 1.279 84 L HN 0.696 nan 8.230 nan 0.000 0.412 85 W N 4.860 126.205 121.300 0.075 0.000 2.666 85 W HA 0.834 5.491 4.660 -0.005 0.000 0.334 85 W C -0.552 176.055 176.519 0.147 0.000 1.051 85 W CA -0.981 56.446 57.345 0.137 0.000 1.224 85 W CB 2.313 31.919 29.460 0.242 0.000 1.405 85 W HN 0.760 nan 8.180 nan 0.000 0.513 86 A N 2.311 125.380 122.820 0.415 0.000 2.574 86 A HA 0.607 4.925 4.320 -0.004 0.000 0.297 86 A C -1.557 176.164 177.584 0.227 0.000 1.062 86 A CA -0.623 51.546 52.037 0.220 0.000 0.686 86 A CB 2.570 21.629 19.000 0.098 0.000 1.285 86 A HN 0.584 nan 8.150 nan 0.000 0.403 87 Q N 0.716 120.586 119.800 0.116 0.000 2.295 87 Q HA 0.582 4.919 4.340 -0.004 0.000 0.268 87 Q C -1.530 174.503 176.000 0.056 0.000 1.010 87 Q CA -0.270 55.621 55.803 0.148 0.000 0.856 87 Q CB 2.011 30.939 28.738 0.316 0.000 1.349 87 Q HN 1.027 nan 8.270 nan 0.000 0.412 88 S N 2.753 118.485 115.700 0.054 0.000 2.437 88 S HA 0.742 5.210 4.470 -0.004 0.000 0.305 88 S C 0.685 175.307 174.600 0.036 0.000 1.109 88 S CA 0.752 58.965 58.200 0.023 0.000 1.099 88 S CB 0.863 64.072 63.200 0.015 0.000 1.004 88 S HN 1.105 nan 8.310 nan 0.000 0.475 89 G N 4.302 113.117 108.800 0.025 0.000 2.672 89 G HA2 -0.426 3.531 3.960 -0.004 0.000 0.324 89 G HA3 -0.426 3.531 3.960 -0.004 0.000 0.324 89 G C 0.702 175.630 174.900 0.046 0.000 1.286 89 G CA 0.747 45.865 45.100 0.029 0.000 1.004 89 G HN 1.702 nan 8.290 nan 0.000 0.548 90 N N 1.004 119.728 118.700 0.040 0.000 2.251 90 N HA 0.446 5.183 4.740 -0.004 0.000 0.217 90 N C 0.710 176.248 175.510 0.045 0.000 1.124 90 N CA 1.337 54.413 53.050 0.043 0.000 0.843 90 N CB -0.080 nan 38.487 nan 0.000 1.024 90 N HN 0.846 nan 8.380 nan 0.000 0.501 91 E N 0.051 120.282 120.200 0.052 0.000 2.392 91 E HA 0.140 4.487 4.350 -0.004 0.000 0.256 91 E C -0.094 176.545 176.600 0.065 0.000 1.145 91 E CA -0.295 56.137 56.400 0.054 0.000 0.929 91 E CB 0.522 30.257 29.700 0.058 0.000 0.998 91 E HN 0.295 nan 8.360 nan 0.000 0.442 92 T N 2.216 116.805 114.554 0.058 0.000 2.934 92 T HA -0.086 4.261 4.350 -0.004 0.000 0.306 92 T C 0.199 174.951 174.700 0.087 0.000 1.042 92 T CA 0.230 62.364 62.100 0.057 0.000 1.145 92 T CB 0.437 69.329 68.868 0.040 0.000 0.982 92 T HN 0.349 nan 8.240 nan 0.000 0.544 93 Q N 2.557 122.415 119.800 0.096 0.000 2.313 93 Q HA 0.067 4.404 4.340 -0.004 0.000 0.266 93 Q C -0.451 175.625 176.000 0.126 0.000 0.989 93 Q CA -0.273 55.626 55.803 0.160 0.000 0.890 93 Q CB 0.458 29.289 28.738 0.155 0.000 1.200 93 Q HN 0.499 nan 8.270 nan 0.000 0.396 94 Q N 2.147 122.043 119.800 0.161 0.000 2.306 94 Q HA 0.457 4.795 4.340 -0.004 0.000 0.265 94 Q C -0.943 175.029 176.000 -0.047 0.000 1.022 94 Q CA -0.320 55.515 55.803 0.052 0.000 0.853 94 Q CB 2.347 31.193 28.738 0.179 0.000 1.327 94 Q HN 0.698 nan 8.270 nan 0.000 0.449 95 T N 1.675 116.002 114.554 -0.378 0.000 2.956 95 T HA 0.673 5.020 4.350 -0.004 0.000 0.312 95 T C -1.384 172.735 174.700 -0.968 0.000 1.151 95 T CA -0.655 61.053 62.100 -0.653 0.000 1.024 95 T CB 1.000 69.413 68.868 -0.758 0.000 1.140 95 T HN 0.397 nan 8.240 nan 0.000 0.473 96 R N 2.329 122.148 120.500 -1.134 0.000 2.740 96 R HA 0.567 4.904 4.340 -0.004 0.000 0.273 96 R C -1.459 174.361 176.300 -0.800 0.000 0.998 96 R CA -0.731 54.612 56.100 -1.262 0.000 0.900 96 R CB 1.849 30.889 30.300 -2.099 0.000 1.223 96 R HN 0.470 nan 8.270 nan 0.000 0.466 97 V N 3.622 123.239 119.914 -0.496 0.000 2.333 97 V HA 0.274 4.392 4.120 -0.004 0.000 0.274 97 V C -0.187 175.906 176.094 -0.002 0.000 1.028 97 V CA -0.694 61.465 62.300 -0.236 0.000 0.851 97 V CB 1.062 32.821 31.823 -0.108 0.000 1.000 97 V HN 0.402 nan 8.190 nan 0.000 0.456 98 L N 5.643 126.706 121.223 -0.268 0.000 2.305 98 L HA 0.532 4.870 4.340 -0.004 0.000 0.281 98 L C 0.696 177.435 176.870 -0.218 0.000 1.085 98 L CA 0.873 55.605 54.840 -0.181 0.000 0.813 98 L CB 1.528 43.207 42.059 -0.634 0.000 1.157 98 L HN 0.832 nan 8.230 nan 0.000 0.436 99 S N 0.419 116.106 115.700 -0.021 0.000 2.798 99 S HA 0.540 5.008 4.470 -0.004 0.000 0.312 99 S C 0.044 174.636 174.600 -0.014 0.000 1.122 99 S CA -0.835 57.344 58.200 -0.034 0.000 0.949 99 S CB 1.183 64.347 63.200 -0.060 0.000 1.235 99 S HN 0.480 nan 8.310 nan 0.000 0.552 100 S N -0.110 115.595 115.700 0.009 0.000 2.673 100 S HA 0.374 4.842 4.470 -0.004 0.000 0.308 100 S C 1.461 176.059 174.600 -0.004 0.000 1.246 100 S CA 1.067 59.275 58.200 0.013 0.000 1.077 100 S CB -1.220 62.012 63.200 0.052 0.000 0.814 100 S HN 2.239 nan 8.310 nan 0.000 0.503 101 G N 4.200 112.924 108.800 -0.128 0.000 2.199 101 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.254 101 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.254 101 G C -0.215 174.637 174.900 -0.080 0.000 0.982 101 G CA 0.188 45.238 45.100 -0.083 0.000 0.632 101 G HN 0.698 nan 8.290 nan 0.000 0.529 102 D N -0.550 119.792 120.400 -0.097 0.000 2.344 102 D HA 0.594 5.231 4.640 -0.004 0.000 0.244 102 D C -0.178 176.166 176.300 0.073 0.000 1.134 102 D CA 0.205 54.242 54.000 0.061 0.000 0.930 102 D CB 1.034 41.947 40.800 0.187 0.000 1.175 102 D HN 0.306 nan 8.370 nan 0.000 0.437 103 Y N -0.755 119.576 120.300 0.051 0.000 2.492 103 Y HA 0.550 5.097 4.550 -0.005 0.000 0.346 103 Y C -0.627 175.313 175.900 0.067 0.000 0.997 103 Y CA -0.827 57.244 58.100 -0.047 0.000 1.025 103 Y CB 2.064 40.121 38.460 -0.672 0.000 1.263 103 Y HN 0.351 nan 8.280 nan 0.000 0.454 104 G N 2.655 110.939 108.800 -0.860 0.000 2.666 104 G HA2 0.467 4.425 3.960 -0.004 0.000 0.303 104 G HA3 0.467 4.425 3.960 -0.004 0.000 0.303 104 G C -1.648 172.552 174.900 -1.168 0.000 1.412 104 G CA -0.816 43.776 45.100 -0.847 0.000 0.979 104 G HN 0.604 nan 8.290 nan 0.000 0.507 105 S N 0.594 115.547 115.700 -1.244 0.000 2.442 105 S HA 0.547 5.015 4.470 -0.004 0.000 0.297 105 S C -0.240 174.053 174.600 -0.512 0.000 1.131 105 S CA -0.460 57.286 58.200 -0.757 0.000 1.092 105 S CB 1.097 63.588 63.200 -1.182 0.000 0.998 105 S HN 0.504 nan 8.310 nan 0.000 0.478 106 V N 8.321 128.123 119.914 -0.186 0.000 2.320 106 V HA 0.343 4.460 4.120 -0.004 0.000 0.268 106 V C -2.352 173.441 176.094 -0.503 0.000 1.021 106 V CA -1.787 60.320 62.300 -0.322 0.000 0.813 106 V CB 0.800 32.415 31.823 -0.346 0.000 1.054 106 V HN 0.646 nan 8.190 nan 0.000 0.444 107 P HA 0.164 nan 4.420 nan 0.000 0.271 107 P C 0.231 177.248 177.300 -0.473 0.000 1.238 107 P CA -0.235 62.208 63.100 -1.095 0.000 0.794 107 P CB 0.559 31.902 31.700 -0.595 0.000 0.959 108 R N 1.683 122.001 120.500 -0.303 0.000 2.698 108 R HA 0.005 4.343 4.340 -0.004 0.000 0.266 108 R C 0.447 176.709 176.300 -0.064 0.000 1.026 108 R CA 0.393 56.452 56.100 -0.067 0.000 1.102 108 R CB -0.528 29.774 30.300 0.003 0.000 0.978 108 R HN 0.504 nan 8.270 nan 0.000 0.436 109 N N -0.829 117.862 118.700 -0.014 0.000 2.747 109 N HA -0.155 4.582 4.740 -0.004 0.000 0.249 109 N C -1.468 174.011 175.510 -0.051 0.000 1.107 109 N CA 0.816 53.845 53.050 -0.036 0.000 0.707 109 N CB -0.946 37.514 38.487 -0.044 0.000 1.054 109 N HN 0.202 nan 8.380 nan 0.000 0.555 110 V N 0.728 120.608 119.914 -0.055 0.000 2.409 110 V HA 0.315 4.432 4.120 -0.004 0.000 0.291 110 V C 0.637 176.716 176.094 -0.026 0.000 1.020 110 V CA -0.564 61.696 62.300 -0.066 0.000 0.848 110 V CB 2.079 33.828 31.823 -0.123 0.000 0.990 110 V HN 0.135 nan 8.190 nan 0.000 0.430 111 T N 6.199 120.672 114.554 -0.135 0.000 2.901 111 T HA 0.409 4.757 4.350 -0.004 0.000 0.301 111 T C -0.273 174.206 174.700 -0.369 0.000 1.012 111 T CA 0.115 61.997 62.100 -0.363 0.000 1.135 111 T CB -0.116 68.385 68.868 -0.611 0.000 0.936 111 T HN 0.941 nan 8.240 nan 0.000 0.539 112 H N -0.390 118.311 119.070 -0.615 0.000 2.981 112 H HA 0.747 5.300 4.556 -0.005 0.000 0.327 112 H C -1.043 174.121 175.328 -0.274 0.000 1.342 112 H CA -0.844 54.978 56.048 -0.377 0.000 1.123 112 H CB 1.631 31.273 29.762 -0.201 0.000 1.851 112 H HN 0.644 nan 8.280 nan 0.000 0.531 113 T N 0.132 114.739 114.554 0.088 0.000 2.718 113 T HA 0.547 4.894 4.350 -0.004 0.000 0.306 113 T C -1.981 172.998 174.700 0.466 0.000 1.485 113 T CA -0.469 61.725 62.100 0.156 0.000 0.997 113 T CB 1.292 70.134 68.868 -0.043 0.000 1.504 113 T HN 0.669 nan 8.240 nan 0.000 0.497 114 F N 0.180 120.352 119.950 0.370 0.000 2.685 114 F HA 0.854 5.378 4.527 -0.006 0.000 0.315 114 F C -1.104 174.970 175.800 0.456 0.000 1.126 114 F CA -1.005 57.271 58.000 0.460 0.000 0.950 114 F CB 1.890 41.062 39.000 0.286 0.000 1.360 114 F HN 0.696 nan 8.300 nan 0.000 0.469 115 Q N 2.161 122.342 119.800 0.635 0.000 2.271 115 Q HA 0.485 4.822 4.340 -0.004 0.000 0.268 115 Q C -1.723 174.533 176.000 0.428 0.000 1.021 115 Q CA -0.845 55.189 55.803 0.384 0.000 0.802 115 Q CB 2.131 31.116 28.738 0.412 0.000 1.282 115 Q HN 0.730 nan 8.270 nan 0.000 0.431 116 I N 3.807 124.567 120.570 0.317 0.000 2.471 116 I HA -0.009 4.159 4.170 -0.004 0.000 0.286 116 I C 0.925 177.137 176.117 0.159 0.000 1.079 116 I CA 0.717 62.182 61.300 0.275 0.000 1.398 116 I CB 1.181 39.283 38.000 0.169 0.000 1.403 116 I HN 0.913 nan 8.210 nan 0.000 0.530 117 Q N 4.154 124.098 119.800 0.239 0.000 2.274 117 Q HA 0.041 4.378 4.340 -0.004 0.000 0.198 117 Q C -0.078 176.123 176.000 0.335 0.000 0.955 117 Q CA 0.392 56.360 55.803 0.276 0.000 0.859 117 Q CB 0.649 29.510 28.738 0.205 0.000 0.956 117 Q HN 0.599 nan 8.270 nan 0.000 0.516 118 D N 0.171 120.711 120.400 0.233 0.000 2.294 118 D HA 0.141 4.779 4.640 -0.004 0.000 0.250 118 D C -1.924 174.492 176.300 0.193 0.000 1.058 118 D CA -1.932 52.184 54.000 0.192 0.000 0.950 118 D CB 1.434 42.324 40.800 0.148 0.000 1.158 118 D HN 0.009 nan 8.370 nan 0.000 0.453 119 P HA -0.099 nan 4.420 nan 0.000 0.216 119 P C 0.158 177.617 177.300 0.266 0.000 1.150 119 P CA 1.160 64.380 63.100 0.201 0.000 0.837 119 P CB 0.324 32.122 31.700 0.163 0.000 0.786 120 D N -0.889 119.647 120.400 0.226 0.000 2.970 120 D HA 0.098 4.735 4.640 -0.004 0.000 0.282 120 D C -0.623 175.819 176.300 0.236 0.000 1.291 120 D CA -0.153 54.000 54.000 0.256 0.000 0.967 120 D CB -0.749 40.158 40.800 0.178 0.000 1.017 120 D HN -0.104 nan 8.370 nan 0.000 0.512 121 T N 0.950 115.641 114.554 0.229 0.000 2.845 121 T HA 0.334 4.681 4.350 -0.004 0.000 0.288 121 T C -0.129 174.697 174.700 0.210 0.000 0.980 121 T CA -0.451 61.781 62.100 0.221 0.000 1.071 121 T CB 1.674 70.675 68.868 0.220 0.000 0.941 121 T HN 0.180 nan 8.240 nan 0.000 0.487 122 E N 2.912 123.251 120.200 0.232 0.000 2.246 122 E HA 0.505 4.852 4.350 -0.004 0.000 0.266 122 E C -1.295 175.421 176.600 0.193 0.000 0.880 122 E CA -0.626 55.900 56.400 0.210 0.000 0.762 122 E CB 1.451 31.323 29.700 0.286 0.000 1.180 122 E HN 0.538 nan 8.360 nan 0.000 0.416 123 M N 3.788 123.422 119.600 0.057 0.000 2.125 123 M HA 0.377 4.855 4.480 -0.004 0.000 0.321 123 M C -1.353 174.952 176.300 0.009 0.000 0.983 123 M CA -0.289 54.991 55.300 -0.033 0.000 0.934 123 M CB 1.697 33.997 32.600 -0.499 0.000 1.542 123 M HN 0.366 nan 8.290 nan 0.000 0.424 124 T N 3.658 118.303 114.554 0.152 0.000 2.767 124 T HA 0.623 4.970 4.350 -0.004 0.000 0.288 124 T C 0.035 174.766 174.700 0.053 0.000 0.963 124 T CA -0.491 61.691 62.100 0.137 0.000 1.019 124 T CB 1.054 70.068 68.868 0.244 0.000 0.923 124 T HN 0.812 nan 8.240 nan 0.000 0.468 125 G N 1.548 110.311 108.800 -0.062 0.000 2.415 125 G HA2 0.587 4.544 3.960 -0.004 0.000 0.327 125 G HA3 0.587 4.544 3.960 -0.004 0.000 0.327 125 G C -1.094 173.763 174.900 -0.072 0.000 1.182 125 G CA -0.461 44.542 45.100 -0.161 0.000 0.924 125 G HN 0.646 nan 8.290 nan 0.000 0.470 126 V N 3.707 123.579 119.914 -0.070 0.000 2.407 126 V HA 0.421 4.539 4.120 -0.004 0.000 0.291 126 V C -0.235 175.803 176.094 -0.093 0.000 1.018 126 V CA -0.491 61.766 62.300 -0.070 0.000 0.842 126 V CB 1.082 32.847 31.823 -0.097 0.000 0.996 126 V HN 0.619 nan 8.190 nan 0.000 0.426 127 I N 5.265 125.800 120.570 -0.059 0.000 2.433 127 I HA 0.652 4.819 4.170 -0.004 0.000 0.292 127 I C -0.757 175.344 176.117 -0.026 0.000 1.001 127 I CA -0.931 60.336 61.300 -0.055 0.000 1.119 127 I CB 2.158 40.122 38.000 -0.060 0.000 1.289 127 I HN 0.249 nan 8.210 nan 0.000 0.438 128 V N 6.944 126.815 119.914 -0.073 0.000 2.638 128 V HA 0.435 4.552 4.120 -0.004 0.000 0.306 128 V C -2.162 173.948 176.094 0.026 0.000 1.052 128 V CA -1.529 60.707 62.300 -0.105 0.000 0.885 128 V CB 1.953 33.430 31.823 -0.576 0.000 0.999 128 V HN 0.589 nan 8.190 nan 0.000 0.424 129 P HA 0.259 nan 4.420 nan 0.000 0.279 129 P C 0.152 177.581 177.300 0.216 0.000 1.282 129 P CA -0.027 63.132 63.100 0.099 0.000 0.788 129 P CB 0.936 32.678 31.700 0.070 0.000 1.139 130 G N -2.452 106.455 108.800 0.177 0.000 2.572 130 G HA2 0.419 4.376 3.960 -0.004 0.000 0.261 130 G HA3 0.419 4.376 3.960 -0.004 0.000 0.261 130 G C 0.710 175.781 174.900 0.285 0.000 1.197 130 G CA -0.060 45.129 45.100 0.149 0.000 0.870 130 G HN 0.819 nan 8.290 nan 0.000 0.548 131 G N -0.521 108.391 108.800 0.188 0.000 2.201 131 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.212 131 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.212 131 G C 1.036 175.997 174.900 0.101 0.000 0.994 131 G CA 0.755 45.989 45.100 0.223 0.000 0.644 131 G HN 0.913 nan 8.290 nan 0.000 0.508 132 F N 2.709 122.613 119.950 -0.076 0.000 2.333 132 F HA 0.020 4.544 4.527 -0.005 0.000 0.300 132 F C 2.561 178.202 175.800 -0.264 0.000 1.083 132 F CA 1.931 59.757 58.000 -0.290 0.000 1.395 132 F CB 0.187 38.856 39.000 -0.551 0.000 1.056 132 F HN 0.360 nan 8.300 nan 0.000 0.529 133 E N -0.233 119.850 120.200 -0.196 0.000 2.333 133 E HA -0.268 4.079 4.350 -0.004 0.000 0.200 133 E C 1.206 177.222 176.600 -0.975 0.000 1.010 133 E CA 1.457 57.585 56.400 -0.454 0.000 0.841 133 E CB -0.871 28.401 29.700 -0.713 0.000 0.757 133 E HN 0.405 nan 8.360 nan 0.000 0.508 134 D N 1.411 121.380 120.400 -0.717 0.000 2.190 134 D HA -0.152 4.486 4.640 -0.004 0.000 0.200 134 D C 1.937 177.971 176.300 -0.443 0.000 0.992 134 D CA 0.611 54.337 54.000 -0.456 0.000 0.854 134 D CB -0.315 40.445 40.800 -0.068 0.000 0.936 134 D HN 0.194 nan 8.370 nan 0.000 0.462 135 L N -0.000 120.752 121.223 -0.784 0.000 2.042 135 L HA -0.194 4.143 4.340 -0.004 0.000 0.210 135 L C 1.885 178.218 176.870 -0.896 0.000 1.076 135 L CA 1.658 55.771 54.840 -1.212 0.000 0.749 135 L CB -0.830 40.273 42.059 -1.593 0.000 0.893 135 L HN -0.044 nan 8.230 nan 0.000 0.432 136 F N -0.926 118.674 119.950 -0.583 0.000 2.206 136 F HA -0.178 4.346 4.527 -0.004 0.000 0.298 136 F C 2.430 178.134 175.800 -0.160 0.000 1.090 136 F CA 0.892 58.657 58.000 -0.391 0.000 1.323 136 F CB -1.054 37.725 39.000 -0.368 0.000 1.028 136 F HN 0.057 nan 8.300 nan 0.000 0.492 137 Y N -1.172 119.091 120.300 -0.063 0.000 2.128 137 Y HA -0.276 4.271 4.550 -0.005 0.000 0.284 137 Y C 2.447 178.350 175.900 0.005 0.000 1.154 137 Y CA 0.853 58.936 58.100 -0.027 0.000 1.149 137 Y CB -1.660 36.761 38.460 -0.065 0.000 0.976 137 Y HN 0.105 nan 8.280 nan 0.000 0.505 138 Y N 0.321 120.598 120.300 -0.038 0.000 2.089 138 Y HA -0.212 4.336 4.550 -0.004 0.000 0.282 138 Y C 2.198 178.015 175.900 -0.138 0.000 1.139 138 Y CA 1.671 59.702 58.100 -0.116 0.000 1.123 138 Y CB -0.711 37.556 38.460 -0.322 0.000 0.980 138 Y HN 0.009 nan 8.280 nan 0.000 0.493 139 L N -0.289 120.807 121.223 -0.211 0.000 2.291 139 L HA 0.056 4.393 4.340 -0.004 0.000 0.214 139 L C 1.495 178.319 176.870 -0.077 0.000 1.120 139 L CA 0.338 55.041 54.840 -0.229 0.000 0.799 139 L CB -1.031 40.908 42.059 -0.201 0.000 0.925 139 L HN 0.267 nan 8.230 nan 0.000 0.446 140 G N -0.604 108.214 108.800 0.029 0.000 2.547 140 G HA2 0.410 4.368 3.960 -0.004 0.000 0.291 140 G HA3 0.410 4.368 3.960 -0.004 0.000 0.291 140 G C -0.677 174.275 174.900 0.086 0.000 1.211 140 G CA -0.180 44.999 45.100 0.130 0.000 0.950 140 G HN -0.076 nan 8.290 nan 0.000 0.504 141 T N 1.399 116.016 114.554 0.104 0.000 2.807 141 T HA 0.288 4.635 4.350 -0.004 0.000 0.279 141 T C 0.417 175.173 174.700 0.094 0.000 0.993 141 T CA -0.705 61.436 62.100 0.069 0.000 0.970 141 T CB 0.885 69.780 68.868 0.046 0.000 0.950 141 T HN 0.715 nan 8.240 nan 0.000 0.441 142 N N 1.756 120.502 118.700 0.077 0.000 2.345 142 N HA 0.216 4.953 4.740 -0.004 0.000 0.243 142 N C -0.763 174.800 175.510 0.089 0.000 1.246 142 N CA -0.435 52.669 53.050 0.090 0.000 0.863 142 N CB 0.644 39.168 38.487 0.061 0.000 1.096 142 N HN 0.639 nan 8.380 nan 0.000 0.446 143 A N 1.532 124.422 122.820 0.117 0.000 2.357 143 A HA 0.415 4.732 4.320 -0.004 0.000 0.295 143 A C 0.813 178.508 177.584 0.185 0.000 1.121 143 A CA -0.789 51.310 52.037 0.103 0.000 0.742 143 A CB 1.114 20.153 19.000 0.064 0.000 1.181 143 A HN 0.711 nan 8.150 nan 0.000 0.454 144 T N 0.722 115.336 114.554 0.099 0.000 2.812 144 T HA -0.045 4.303 4.350 -0.004 0.000 0.264 144 T C 0.616 175.335 174.700 0.032 0.000 1.042 144 T CA 1.607 63.729 62.100 0.037 0.000 1.140 144 T CB -0.313 68.538 68.868 -0.029 0.000 0.870 144 T HN 0.905 nan 8.240 nan 0.000 0.445 145 D N 1.037 121.446 120.400 0.015 0.000 2.802 145 D HA -0.148 4.489 4.640 -0.004 0.000 0.229 145 D C 0.876 177.113 176.300 -0.106 0.000 1.203 145 D CA 0.623 54.603 54.000 -0.033 0.000 0.712 145 D CB -1.184 39.596 40.800 -0.033 0.000 0.973 145 D HN 0.293 nan 8.370 nan 0.000 0.407 146 T N -0.471 114.046 114.554 -0.062 0.000 2.699 146 T HA -0.220 4.127 4.350 -0.004 0.000 0.268 146 T C 1.876 176.605 174.700 0.050 0.000 1.036 146 T CA 2.318 64.397 62.100 -0.037 0.000 1.147 146 T CB -0.300 68.565 68.868 -0.005 0.000 0.862 146 T HN 0.602 nan 8.240 nan 0.000 0.446 147 T N -1.591 112.995 114.554 0.053 0.000 3.148 147 T HA 0.022 4.369 4.350 -0.004 0.000 0.253 147 T C 0.411 175.243 174.700 0.220 0.000 1.134 147 T CA 0.414 62.587 62.100 0.123 0.000 1.051 147 T CB -0.512 68.378 68.868 0.036 0.000 0.959 147 T HN 0.557 nan 8.240 nan 0.000 0.525 148 H N 0.313 119.384 119.070 0.001 0.000 2.862 148 H HA -0.118 4.435 4.556 -0.005 0.000 0.290 148 H C 0.412 175.674 175.328 -0.109 0.000 1.211 148 H CA 0.786 56.834 56.048 0.001 0.000 1.140 148 H CB -2.653 27.137 29.762 0.047 0.000 1.341 148 H HN 0.482 nan 8.280 nan 0.000 0.392 149 T N -0.153 114.363 114.554 -0.063 0.000 2.930 149 T HA 0.090 4.438 4.350 -0.004 0.000 0.306 149 T C -0.883 173.641 174.700 -0.294 0.000 1.045 149 T CA -1.116 60.866 62.100 -0.197 0.000 1.134 149 T CB 0.810 69.575 68.868 -0.172 0.000 0.961 149 T HN 0.059 nan 8.240 nan 0.000 0.545 150 P HA -0.072 nan 4.420 nan 0.000 0.215 150 P C -0.618 176.608 177.300 -0.122 0.000 1.163 150 P CA 1.508 64.309 63.100 -0.499 0.000 0.894 150 P CB -0.021 31.330 31.700 -0.582 0.000 0.791 151 Y N -4.355 115.862 120.300 -0.138 0.000 2.615 151 Y HA 0.549 5.095 4.550 -0.006 0.000 0.341 151 Y C -0.650 175.205 175.900 -0.075 0.000 1.089 151 Y CA -2.414 55.628 58.100 -0.098 0.000 1.049 151 Y CB 0.280 38.690 38.460 -0.083 0.000 1.296 151 Y HN -0.356 nan 8.280 nan 0.000 0.470 152 I N 3.446 124.135 120.570 0.199 0.000 2.452 152 I HA 0.255 4.422 4.170 -0.004 0.000 0.287 152 I C -1.948 174.275 176.117 0.176 0.000 1.079 152 I CA -2.050 59.310 61.300 0.100 0.000 1.387 152 I CB -0.274 37.768 38.000 0.070 0.000 1.404 152 I HN 0.601 nan 8.210 nan 0.000 0.522 171 T N 0.853 115.408 114.554 0.002 0.000 3.085 171 T HA 0.130 4.478 4.350 -0.004 0.000 0.263 171 T C 1.489 176.217 174.700 0.046 0.000 1.127 171 T CA 0.801 62.915 62.100 0.024 0.000 1.103 171 T CB -0.341 68.574 68.868 0.079 0.000 0.921 171 T HN 0.313 nan 8.240 nan 0.000 0.510 172 L N 1.069 122.298 121.223 0.010 0.000 2.478 172 L HA 0.206 4.543 4.340 -0.004 0.000 0.223 172 L C 2.664 179.485 176.870 -0.082 0.000 1.140 172 L CA 1.030 55.881 54.840 0.018 0.000 0.842 172 L CB -0.908 41.103 42.059 -0.079 0.000 0.953 172 L HN 0.351 nan 8.230 nan 0.000 0.452 173 Q N -1.422 118.239 119.800 -0.231 0.000 2.226 173 Q HA -0.196 4.142 4.340 -0.004 0.000 0.204 173 Q C 2.341 178.180 176.000 -0.269 0.000 0.975 173 Q CA 1.455 56.958 55.803 -0.501 0.000 0.866 173 Q CB -0.270 28.214 28.738 -0.422 0.000 0.915 173 Q HN 0.490 nan 8.270 nan 0.000 0.440 174 S N -0.045 115.545 115.700 -0.184 0.000 2.442 174 S HA -0.082 4.386 4.470 -0.004 0.000 0.236 174 S C 1.014 175.376 174.600 -0.396 0.000 1.007 174 S CA 0.741 58.766 58.200 -0.292 0.000 0.965 174 S CB -0.028 62.920 63.200 -0.420 0.000 0.773 174 S HN 0.348 nan 8.310 nan 0.000 0.504 175 F N 1.319 121.126 119.950 -0.239 0.000 2.639 175 F HA 0.336 4.861 4.527 -0.004 0.000 0.300 175 F C 0.685 176.443 175.800 -0.070 0.000 1.109 175 F CA -0.077 57.759 58.000 -0.273 0.000 1.335 175 F CB 0.029 38.757 39.000 -0.454 0.000 1.014 175 F HN 0.121 nan 8.300 nan 0.000 0.537 176 D N 0.840 121.335 120.400 0.158 0.000 2.746 176 D HA -0.174 4.464 4.640 -0.004 0.000 0.236 176 D C -1.101 175.497 176.300 0.497 0.000 1.129 176 D CA 0.320 54.551 54.000 0.385 0.000 0.691 176 D CB -1.015 40.151 40.800 0.609 0.000 1.077 176 D HN 0.034 nan 8.370 nan 0.000 0.432 177 V N 1.970 121.946 119.914 0.102 0.000 2.407 177 V HA 0.452 4.569 4.120 -0.004 0.000 0.291 177 V C -0.384 175.576 176.094 -0.222 0.000 1.018 177 V CA -0.686 61.677 62.300 0.104 0.000 0.842 177 V CB 1.287 33.115 31.823 0.009 0.000 0.996 177 V HN 0.089 nan 8.190 nan 0.000 0.426 178 Y N 2.908 123.264 120.300 0.092 0.000 2.328 178 Y HA 0.706 5.254 4.550 -0.005 0.000 0.333 178 Y C 0.669 176.585 175.900 0.027 0.000 0.958 178 Y CA -0.605 57.526 58.100 0.052 0.000 1.167 178 Y CB 1.659 40.146 38.460 0.045 0.000 1.151 178 Y HN 0.728 nan 8.280 nan 0.000 0.470 179 A N 2.809 125.690 122.820 0.101 0.000 2.445 179 A HA 0.388 4.705 4.320 -0.004 0.000 0.242 179 A C 0.042 177.664 177.584 0.063 0.000 1.075 179 A CA -0.376 51.698 52.037 0.062 0.000 0.777 179 A CB 0.220 19.235 19.000 0.025 0.000 1.013 179 A HN 0.654 nan 8.150 nan 0.000 0.493 180 E N 2.972 123.188 120.200 0.026 0.000 2.683 180 E HA 0.242 4.590 4.350 -0.004 0.000 0.224 180 E C 0.410 177.046 176.600 0.060 0.000 1.046 180 E CA -0.163 56.254 56.400 0.029 0.000 0.811 180 E CB 0.857 30.532 29.700 -0.042 0.000 1.296 180 E HN 0.660 nan 8.360 nan 0.000 0.421 181 L N 0.443 121.695 121.223 0.050 0.000 2.275 181 L HA -0.131 4.206 4.340 -0.004 0.000 0.215 181 L C 1.931 178.827 176.870 0.043 0.000 1.119 181 L CA 1.218 56.081 54.840 0.038 0.000 0.790 181 L CB -0.244 41.828 42.059 0.023 0.000 0.919 181 L HN 0.228 nan 8.230 nan 0.000 0.443 182 S N -1.311 114.426 115.700 0.062 0.000 2.575 182 S HA 0.014 4.481 4.470 -0.004 0.000 0.215 182 S C 0.436 175.075 174.600 0.067 0.000 0.966 182 S CA -0.515 57.713 58.200 0.046 0.000 0.911 182 S CB -0.355 62.869 63.200 0.039 0.000 0.780 182 S HN 0.192 nan 8.310 nan 0.000 0.514 183 F N 3.492 123.408 119.950 -0.056 0.000 2.467 183 F HA 0.424 4.948 4.527 -0.005 0.000 0.362 183 F C -0.163 175.571 175.800 -0.110 0.000 1.090 183 F CA 0.166 58.121 58.000 -0.074 0.000 1.202 183 F CB 0.777 39.727 39.000 -0.083 0.000 1.113 183 F HN -0.061 nan 8.300 nan 0.000 0.541 184 T N 8.273 122.422 114.554 -0.674 0.000 2.842 184 T HA 0.296 4.644 4.350 -0.004 0.000 0.308 184 T C -2.559 171.644 174.700 -0.827 0.000 1.041 184 T CA -1.335 60.433 62.100 -0.553 0.000 0.964 184 T CB 0.981 69.655 68.868 -0.324 0.000 0.972 184 T HN 0.319 nan 8.240 nan 0.000 0.460 185 P HA 0.063 nan 4.420 nan 0.000 0.263 185 P C 0.215 177.298 177.300 -0.362 0.000 1.195 185 P CA -0.345 62.246 63.100 -0.849 0.000 0.762 185 P CB 0.374 31.250 31.700 -1.374 0.000 0.799 186 R N 1.391 121.874 120.500 -0.028 0.000 2.590 186 R HA 0.237 4.575 4.340 -0.004 0.000 0.274 186 R C -0.017 176.414 176.300 0.218 0.000 1.061 186 R CA -0.060 56.086 56.100 0.076 0.000 1.081 186 R CB -0.385 29.965 30.300 0.083 0.000 0.984 186 R HN 0.437 nan 8.270 nan 0.000 0.448 187 T N -1.979 112.632 114.554 0.094 0.000 3.331 187 T HA 0.071 4.418 4.350 -0.004 0.000 0.282 187 T C -0.256 174.477 174.700 0.055 0.000 1.010 187 T CA -0.602 61.561 62.100 0.105 0.000 0.928 187 T CB -0.066 68.835 68.868 0.055 0.000 1.154 187 T HN 0.762 nan 8.240 nan 0.000 0.516 188 D N -0.119 120.304 120.400 0.039 0.000 2.559 188 D HA 0.100 4.738 4.640 -0.004 0.000 0.234 188 D C -0.085 176.208 176.300 -0.012 0.000 1.226 188 D CA -0.406 53.599 54.000 0.007 0.000 0.830 188 D CB -0.370 40.428 40.800 -0.004 0.000 1.028 188 D HN 0.171 nan 8.370 nan 0.000 0.492 189 T N 0.199 114.745 114.554 -0.014 0.000 2.902 189 T HA 0.335 4.683 4.350 -0.004 0.000 0.301 189 T C 0.210 174.883 174.700 -0.046 0.000 1.012 189 T CA -0.147 61.916 62.100 -0.062 0.000 1.151 189 T CB 1.585 70.397 68.868 -0.093 0.000 0.946 189 T HN -0.003 nan 8.240 nan 0.000 0.542 190 V N 4.179 124.061 119.914 -0.055 0.000 2.623 190 V HA 0.376 4.494 4.120 -0.004 0.000 0.304 190 V C 0.016 176.092 176.094 -0.029 0.000 1.054 190 V CA -1.241 61.038 62.300 -0.034 0.000 0.882 190 V CB 1.742 33.549 31.823 -0.026 0.000 1.002 190 V HN 0.945 nan 8.190 nan 0.000 0.424 191 N N 3.230 121.921 118.700 -0.015 0.000 2.735 191 N HA -0.199 4.538 4.740 -0.004 0.000 0.248 191 N C 1.120 176.655 175.510 0.043 0.000 1.083 191 N CA 1.732 54.785 53.050 0.005 0.000 0.703 191 N CB -1.082 37.409 38.487 0.007 0.000 1.005 191 N HN 1.748 nan 8.380 nan 0.000 0.550 192 G N -2.198 106.604 108.800 0.004 0.000 2.148 192 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.254 192 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.254 192 G C 0.124 174.931 174.900 -0.155 0.000 0.981 192 G CA 1.188 46.293 45.100 0.007 0.000 0.670 192 G HN 0.972 nan 8.290 nan 0.000 0.528 193 T N -1.495 112.951 114.554 -0.180 0.000 2.840 193 T HA 0.879 5.227 4.350 -0.004 0.000 0.317 193 T C -1.102 173.461 174.700 -0.229 0.000 1.401 193 T CA 0.746 62.654 62.100 -0.321 0.000 1.028 193 T CB 1.493 70.201 68.868 -0.266 0.000 1.317 193 T HN 1.988 nan 8.240 nan 0.000 0.495 194 A N 3.540 126.202 122.820 -0.263 0.000 2.577 194 A HA 0.813 5.130 4.320 -0.004 0.000 0.297 194 A C -3.153 174.338 177.584 -0.155 0.000 1.060 194 A CA -1.246 50.696 52.037 -0.158 0.000 0.697 194 A CB 1.490 20.422 19.000 -0.113 0.000 1.281 194 A HN 0.595 nan 8.150 nan 0.000 0.402 195 P HA 0.300 nan 4.420 nan 0.000 0.274 195 P C 0.986 178.249 177.300 -0.061 0.000 1.260 195 P CA 0.567 63.633 63.100 -0.057 0.000 0.793 195 P CB 0.872 32.554 31.700 -0.030 0.000 1.048 196 A N 1.325 124.120 122.820 -0.042 0.000 1.972 196 A HA -0.167 4.151 4.320 -0.004 0.000 0.219 196 A C 1.324 178.890 177.584 -0.030 0.000 1.169 196 A CA 1.543 53.559 52.037 -0.036 0.000 0.635 196 A CB -1.425 17.559 19.000 -0.026 0.000 0.810 196 A HN 0.744 nan 8.150 nan 0.000 0.446 197 N N 1.104 119.789 118.700 -0.025 0.000 3.091 197 N HA 0.052 4.790 4.740 -0.004 0.000 0.301 197 N C -0.273 175.228 175.510 -0.016 0.000 1.325 197 N CA 0.781 53.821 53.050 -0.017 0.000 1.143 197 N CB -0.700 37.782 38.487 -0.009 0.000 1.450 197 N HN 0.417 nan 8.380 nan 0.000 0.542 198 T N -3.726 110.813 114.554 -0.025 0.000 2.887 198 T HA 0.584 4.932 4.350 -0.004 0.000 0.292 198 T C -0.554 174.141 174.700 -0.008 0.000 1.087 198 T CA -0.812 61.276 62.100 -0.020 0.000 1.009 198 T CB 1.707 70.537 68.868 -0.063 0.000 1.203 198 T HN -0.103 nan 8.240 nan 0.000 0.518 199 V N 1.737 121.662 119.914 0.018 0.000 2.378 199 V HA 0.565 4.682 4.120 -0.004 0.000 0.288 199 V C -1.210 174.946 176.094 0.104 0.000 1.016 199 V CA -0.678 61.617 62.300 -0.009 0.000 0.840 199 V CB 1.189 32.975 31.823 -0.063 0.000 0.994 199 V HN 0.889 nan 8.190 nan 0.000 0.431 200 W N 6.131 127.284 121.300 -0.245 0.000 2.664 200 W HA 0.354 5.009 4.660 -0.008 0.000 0.314 200 W C 0.311 176.718 176.519 -0.188 0.000 1.010 200 W CA -0.443 56.763 57.345 -0.231 0.000 1.306 200 W CB 0.807 30.175 29.460 -0.154 0.000 1.254 200 W HN 0.890 nan 8.180 nan 0.000 0.404 201 H N 1.786 120.340 119.070 -0.861 0.000 3.080 201 H HA -0.182 4.374 4.556 -0.001 0.000 0.254 201 H C 1.185 176.117 175.328 -0.660 0.000 1.179 201 H CA 2.026 57.635 56.048 -0.731 0.000 1.144 201 H CB -1.546 27.954 29.762 -0.438 0.000 1.261 201 H HN 0.458 nan 8.280 nan 0.000 0.333 202 T N -2.699 111.380 114.554 -0.793 0.000 3.111 202 T HA 0.545 4.893 4.350 -0.004 0.000 0.284 202 T C 0.919 175.156 174.700 -0.771 0.000 0.983 202 T CA 0.438 62.198 62.100 -0.566 0.000 0.900 202 T CB 1.720 70.436 68.868 -0.253 0.000 1.132 202 T HN 0.711 nan 8.240 nan 0.000 0.531 203 G N 0.486 108.442 108.800 -1.406 0.000 2.322 203 G HA2 0.564 4.521 3.960 -0.004 0.000 0.295 203 G HA3 0.564 4.521 3.960 -0.004 0.000 0.295 203 G C -1.198 173.348 174.900 -0.590 0.000 1.369 203 G CA -0.417 44.195 45.100 -0.815 0.000 0.821 203 G HN 0.539 nan 8.290 nan 0.000 0.536 204 A N -0.403 122.416 122.820 -0.001 0.000 2.445 204 A HA 0.633 4.950 4.320 -0.004 0.000 0.242 204 A C 0.353 177.992 177.584 0.092 0.000 1.075 204 A CA 0.128 52.279 52.037 0.191 0.000 0.777 204 A CB 0.038 19.154 19.000 0.194 0.000 1.013 204 A HN 0.699 nan 8.150 nan 0.000 0.493 205 N N -0.405 118.400 118.700 0.175 0.000 2.319 205 N HA 0.623 5.361 4.740 -0.004 0.000 0.305 205 N C -0.602 175.024 175.510 0.194 0.000 1.103 205 N CA -0.297 52.867 53.050 0.190 0.000 0.815 205 N CB 2.013 40.668 38.487 0.280 0.000 1.288 205 N HN 0.865 nan 8.380 nan 0.000 0.493 206 A N 1.380 124.296 122.820 0.160 0.000 2.355 206 A HA 0.636 4.954 4.320 -0.004 0.000 0.324 206 A C -0.808 176.815 177.584 0.065 0.000 1.117 206 A CA -0.561 51.543 52.037 0.113 0.000 0.785 206 A CB 0.548 19.587 19.000 0.065 0.000 1.254 206 A HN 0.498 nan 8.150 nan 0.000 0.453 207 L N 1.411 122.624 121.223 -0.016 0.000 2.439 207 L HA 0.423 4.760 4.340 -0.004 0.000 0.269 207 L C 1.198 177.790 176.870 -0.463 0.000 1.179 207 L CA 0.652 55.278 54.840 -0.356 0.000 0.828 207 L CB 0.390 42.317 42.059 -0.220 0.000 1.106 207 L HN 0.803 nan 8.230 nan 0.000 0.467 208 A N 1.629 123.916 122.820 -0.888 0.000 2.511 208 A HA 0.292 4.609 4.320 -0.004 0.000 0.242 208 A C 1.109 178.570 177.584 -0.205 0.000 1.069 208 A CA 0.434 52.256 52.037 -0.359 0.000 0.763 208 A CB -0.013 18.872 19.000 -0.192 0.000 1.001 208 A HN 0.901 nan 8.150 nan 0.000 0.498 209 S N 1.214 116.865 115.700 -0.083 0.000 2.501 209 S HA 0.036 4.503 4.470 -0.004 0.000 0.220 209 S C 0.638 175.233 174.600 -0.009 0.000 0.997 209 S CA 0.745 58.922 58.200 -0.038 0.000 0.919 209 S CB -0.163 63.029 63.200 -0.013 0.000 0.778 209 S HN 0.640 nan 8.310 nan 0.000 0.523 210 T N 3.440 117.995 114.554 0.001 0.000 2.733 210 T HA 0.678 5.026 4.350 -0.004 0.000 0.294 210 T C 0.222 174.949 174.700 0.045 0.000 0.956 210 T CA -0.309 61.806 62.100 0.025 0.000 0.987 210 T CB 1.087 69.974 68.868 0.031 0.000 0.920 210 T HN 0.496 nan 8.240 nan 0.000 0.470 211 A N 2.490 125.340 122.820 0.051 0.000 2.498 211 A HA 0.542 4.860 4.320 -0.004 0.000 0.239 211 A C 1.607 179.225 177.584 0.056 0.000 1.068 211 A CA 0.356 52.437 52.037 0.073 0.000 0.766 211 A CB -0.611 18.431 19.000 0.069 0.000 1.003 211 A HN 1.536 nan 8.150 nan 0.000 0.497 212 G N 1.434 110.263 108.800 0.048 0.000 2.217 212 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.246 212 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.246 212 G C -0.111 174.786 174.900 -0.005 0.000 0.990 212 G CA 0.412 45.509 45.100 -0.004 0.000 0.627 212 G HN 0.832 nan 8.290 nan 0.000 0.522 213 D N 2.168 122.600 120.400 0.053 0.000 2.210 213 D HA 0.537 5.175 4.640 -0.004 0.000 0.249 213 D C -1.683 174.677 176.300 0.101 0.000 1.062 213 D CA -1.305 52.737 54.000 0.069 0.000 0.891 213 D CB 1.913 42.771 40.800 0.096 0.000 1.186 213 D HN 0.210 nan 8.370 nan 0.000 0.432 214 P HA 0.244 nan 4.420 nan 0.000 0.276 214 P C -1.089 176.163 177.300 -0.079 0.000 1.252 214 P CA -0.293 62.699 63.100 -0.180 0.000 0.802 214 P CB 0.678 32.230 31.700 -0.247 0.000 1.035 215 Y N -2.451 117.554 120.300 -0.491 0.000 2.677 215 Y HA 0.713 5.260 4.550 -0.004 0.000 0.334 215 Y C -1.881 173.627 175.900 -0.654 0.000 1.196 215 Y CA -1.439 56.467 58.100 -0.324 0.000 1.059 215 Y CB 0.534 38.992 38.460 -0.004 0.000 1.315 215 Y HN 0.119 nan 8.280 nan 0.000 0.455 216 F N 2.116 122.148 119.950 0.137 0.000 2.588 216 F HA 0.758 5.283 4.527 -0.002 0.000 0.310 216 F C -0.974 175.077 175.800 0.419 0.000 1.082 216 F CA -1.240 56.800 58.000 0.067 0.000 0.929 216 F CB 2.162 40.999 39.000 -0.271 0.000 1.254 216 F HN 0.316 nan 8.300 nan 0.000 0.455 217 I N 2.233 123.201 120.570 0.663 0.000 2.439 217 I HA 0.496 4.664 4.170 -0.004 0.000 0.285 217 I C -0.106 176.244 176.117 0.388 0.000 1.021 217 I CA -0.932 60.703 61.300 0.558 0.000 1.091 217 I CB 1.182 39.497 38.000 0.524 0.000 1.242 217 I HN 0.729 nan 8.210 nan 0.000 0.439 218 A N 5.263 128.081 122.820 -0.002 0.000 2.340 218 A HA 0.293 4.611 4.320 -0.004 0.000 0.268 218 A C 0.443 177.989 177.584 -0.063 0.000 1.100 218 A CA -0.346 51.314 52.037 -0.629 0.000 0.803 218 A CB 0.104 18.135 19.000 -1.615 0.000 1.043 218 A HN 0.740 nan 8.150 nan 0.000 0.488 219 N N 0.747 119.422 118.700 -0.041 0.000 2.315 219 N HA 0.204 4.942 4.740 -0.004 0.000 0.270 219 N C 1.273 176.794 175.510 0.018 0.000 1.329 219 N CA 1.968 55.082 53.050 0.107 0.000 0.860 219 N CB -0.074 38.485 38.487 0.120 0.000 1.095 219 N HN 1.443 nan 8.380 nan 0.000 0.487 220 G N 2.659 111.490 108.800 0.053 0.000 2.179 220 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.260 220 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.260 220 G C 0.612 175.400 174.900 -0.186 0.000 0.977 220 G CA 0.397 45.432 45.100 -0.109 0.000 0.641 220 G HN 0.672 nan 8.290 nan 0.000 0.533 221 W N 1.058 122.357 121.300 -0.002 0.000 3.278 221 W HA 0.526 5.182 4.660 -0.007 0.000 0.308 221 W C 1.686 178.233 176.519 0.047 0.000 1.253 221 W CA -0.032 57.301 57.345 -0.020 0.000 1.759 221 W CB 0.465 29.859 29.460 -0.110 0.000 1.093 221 W HN 0.496 nan 8.180 nan 0.000 0.648 222 G N 1.246 110.232 108.800 0.311 0.000 2.537 222 G HA2 0.407 4.364 3.960 -0.004 0.000 0.297 222 G HA3 0.407 4.364 3.960 -0.004 0.000 0.297 222 G C -2.383 172.626 174.900 0.181 0.000 1.310 222 G CA -1.196 44.073 45.100 0.282 0.000 1.027 222 G HN -0.341 nan 8.290 nan 0.000 0.505 223 P HA 0.241 nan 4.420 nan 0.000 0.271 223 P C -0.931 176.375 177.300 0.011 0.000 1.216 223 P CA 0.176 63.303 63.100 0.045 0.000 0.776 223 P CB 1.159 32.914 31.700 0.092 0.000 0.881 224 K N 1.834 122.132 120.400 -0.169 0.000 2.435 224 K HA 0.577 4.894 4.320 -0.004 0.000 0.251 224 K C -1.123 175.248 176.600 -0.383 0.000 0.954 224 K CA -0.597 55.635 56.287 -0.092 0.000 0.820 224 K CB 1.902 34.441 32.500 0.065 0.000 1.292 224 K HN 0.372 nan 8.250 nan 0.000 0.436 225 Y N 0.895 121.267 120.300 0.120 0.000 2.421 225 Y HA 0.378 4.925 4.550 -0.004 0.000 0.339 225 Y C -0.935 174.985 175.900 0.033 0.000 0.996 225 Y CA -1.012 57.150 58.100 0.104 0.000 1.046 225 Y CB 1.582 40.068 38.460 0.042 0.000 1.226 225 Y HN 0.346 nan 8.280 nan 0.000 0.445 226 L N 4.706 125.979 121.223 0.084 0.000 2.272 226 L HA 0.498 4.835 4.340 -0.004 0.000 0.289 226 L C -0.650 176.186 176.870 -0.055 0.000 1.032 226 L CA -0.167 54.559 54.840 -0.191 0.000 0.810 226 L CB 0.630 42.214 42.059 -0.792 0.000 1.205 226 L HN 0.696 nan 8.230 nan 0.000 0.422 227 N N 2.295 120.984 118.700 -0.017 0.000 2.392 227 N HA 0.266 5.004 4.740 -0.004 0.000 0.283 227 N C -0.361 175.156 175.510 0.011 0.000 1.003 227 N CA 0.089 53.147 53.050 0.014 0.000 0.892 227 N CB 1.698 40.216 38.487 0.052 0.000 1.193 227 N HN 0.714 nan 8.380 nan 0.000 0.487 228 S N 2.209 117.888 115.700 -0.035 0.000 2.664 228 S HA 0.119 4.586 4.470 -0.004 0.000 0.245 228 S C 0.900 175.345 174.600 -0.257 0.000 1.019 228 S CA -0.422 57.723 58.200 -0.092 0.000 0.996 228 S CB 0.300 63.510 63.200 0.016 0.000 0.878 228 S HN 0.616 nan 8.310 nan 0.000 0.493 229 Q N 0.392 119.976 119.800 -0.359 0.000 2.187 229 Q HA 0.054 4.391 4.340 -0.004 0.000 0.199 229 Q C -0.289 175.137 176.000 -0.958 0.000 0.957 229 Q CA 1.051 56.412 55.803 -0.737 0.000 0.857 229 Q CB -0.126 27.965 28.738 -1.079 0.000 0.929 229 Q HN 0.864 nan 8.270 nan 0.000 0.453 230 Y N -0.762 119.466 120.300 -0.119 0.000 2.614 230 Y HA 0.504 5.051 4.550 -0.005 0.000 0.296 230 Y C 0.479 176.259 175.900 -0.200 0.000 0.942 230 Y CA -0.265 57.736 58.100 -0.164 0.000 1.111 230 Y CB 0.901 39.291 38.460 -0.115 0.000 1.182 230 Y HN 0.114 nan 8.280 nan 0.000 0.624 231 G N -0.404 108.268 108.800 -0.213 0.000 2.483 231 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.521 231 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.521 231 G C -1.691 173.071 174.900 -0.230 0.000 1.278 231 G CA -1.326 43.630 45.100 -0.239 0.000 0.965 231 G HN -0.009 nan 8.290 nan 0.000 0.504 232 Y N 1.335 121.589 120.300 -0.078 0.000 2.330 232 Y HA 0.671 5.219 4.550 -0.004 0.000 0.336 232 Y C 0.904 176.673 175.900 -0.218 0.000 1.036 232 Y CA -0.295 57.670 58.100 -0.226 0.000 1.125 232 Y CB 1.826 40.011 38.460 -0.460 0.000 1.194 232 Y HN 0.547 nan 8.280 nan 0.000 0.469 233 Q N 3.715 123.550 119.800 0.059 0.000 2.285 233 Q HA 0.578 4.916 4.340 -0.004 0.000 0.269 233 Q C -1.380 174.628 176.000 0.012 0.000 1.030 233 Q CA -0.606 55.212 55.803 0.025 0.000 0.788 233 Q CB 2.864 31.624 28.738 0.038 0.000 1.266 233 Q HN 0.624 nan 8.270 nan 0.000 0.438 234 I N 2.512 123.097 120.570 0.024 0.000 2.355 234 I HA 0.353 4.521 4.170 -0.004 0.000 0.288 234 I C -0.558 175.566 176.117 0.011 0.000 0.999 234 I CA -0.955 60.368 61.300 0.039 0.000 1.163 234 I CB 1.650 39.724 38.000 0.123 0.000 1.316 234 I HN 0.245 nan 8.210 nan 0.000 0.454 235 V N 5.734 125.667 119.914 0.032 0.000 2.394 235 V HA 0.565 4.682 4.120 -0.004 0.000 0.282 235 V C 0.404 176.526 176.094 0.045 0.000 1.031 235 V CA -0.507 61.778 62.300 -0.025 0.000 0.881 235 V CB 1.478 33.270 31.823 -0.053 0.000 0.982 235 V HN 0.819 nan 8.190 nan 0.000 0.451 236 A N 7.436 130.204 122.820 -0.086 0.000 2.399 236 A HA 0.758 5.075 4.320 -0.004 0.000 0.327 236 A C -2.698 174.727 177.584 -0.265 0.000 1.367 236 A CA -1.693 50.298 52.037 -0.077 0.000 0.842 236 A CB 0.489 19.440 19.000 -0.082 0.000 1.142 236 A HN 0.623 nan 8.150 nan 0.000 0.495 237 P HA 0.212 nan 4.420 nan 0.000 0.268 237 P C -0.074 177.261 177.300 0.058 0.000 1.205 237 P CA 0.159 63.213 63.100 -0.076 0.000 0.771 237 P CB 0.360 32.090 31.700 0.051 0.000 0.858 238 F N 0.764 120.668 119.950 -0.077 0.000 2.577 238 F HA 0.199 4.724 4.527 -0.004 0.000 0.276 238 F C 0.587 176.428 175.800 0.068 0.000 1.032 238 F CA 0.276 58.176 58.000 -0.166 0.000 1.297 238 F CB 0.105 38.612 39.000 -0.821 0.000 1.061 238 F HN -0.024 nan 8.300 nan 0.000 0.680 239 V N 0.706 120.703 119.914 0.138 0.000 2.686 239 V HA 0.543 4.660 4.120 -0.004 0.000 0.306 239 V C -0.122 175.894 176.094 -0.130 0.000 1.065 239 V CA -0.579 61.729 62.300 0.013 0.000 0.894 239 V CB 1.785 33.433 31.823 -0.291 0.000 1.004 239 V HN 0.270 nan 8.190 nan 0.000 0.424 240 T N 1.142 115.637 114.554 -0.098 0.000 2.773 240 T HA 0.727 5.074 4.350 -0.004 0.000 0.278 240 T C 1.251 175.877 174.700 -0.123 0.000 1.011 240 T CA 0.080 62.111 62.100 -0.116 0.000 1.014 240 T CB 1.924 70.755 68.868 -0.061 0.000 1.293 240 T HN 0.796 nan 8.240 nan 0.000 0.554 241 A N 0.548 123.316 122.820 -0.087 0.000 1.948 241 A HA -0.028 4.289 4.320 -0.004 0.000 0.220 241 A C 2.319 179.895 177.584 -0.013 0.000 1.177 241 A CA 2.598 54.604 52.037 -0.052 0.000 0.636 241 A CB -1.968 17.017 19.000 -0.024 0.000 0.815 241 A HN 0.933 nan 8.150 nan 0.000 0.449 242 T N -0.126 114.424 114.554 -0.006 0.000 2.699 242 T HA -0.196 4.152 4.350 -0.004 0.000 0.268 242 T C 2.004 176.735 174.700 0.051 0.000 1.036 242 T CA 2.044 64.154 62.100 0.017 0.000 1.147 242 T CB -0.240 68.631 68.868 0.004 0.000 0.862 242 T HN 0.643 nan 8.240 nan 0.000 0.446 243 Q N 0.424 120.266 119.800 0.070 0.000 2.250 243 Q HA 0.411 4.748 4.340 -0.004 0.000 0.200 243 Q C 2.468 178.626 176.000 0.263 0.000 0.941 243 Q CA 0.975 56.895 55.803 0.195 0.000 0.872 243 Q CB -0.418 28.509 28.738 0.316 0.000 0.965 243 Q HN 0.512 nan 8.270 nan 0.000 0.480 244 A N -0.129 122.733 122.820 0.070 0.000 1.929 244 A HA -0.153 4.165 4.320 -0.004 0.000 0.216 244 A C 0.782 178.468 177.584 0.171 0.000 1.176 244 A CA 0.793 52.865 52.037 0.058 0.000 0.628 244 A CB -0.001 18.826 19.000 -0.288 0.000 0.816 244 A HN 0.248 nan 8.150 nan 0.000 0.444 245 Q N -0.628 119.233 119.800 0.102 0.000 1.669 245 Q HA -0.257 4.080 4.340 -0.004 0.000 0.383 245 Q C 0.744 176.807 176.000 0.105 0.000 0.879 245 Q CA 1.827 57.688 55.803 0.096 0.000 0.787 245 Q CB -1.529 27.274 28.738 0.108 0.000 3.896 245 Q HN 0.867 nan 8.270 nan 0.000 0.687 246 D N 0.461 120.926 120.400 0.109 0.000 2.371 246 D HA -0.080 4.558 4.640 -0.004 0.000 0.221 246 D C 1.353 177.737 176.300 0.139 0.000 0.986 246 D CA 1.593 55.656 54.000 0.105 0.000 0.899 246 D CB -0.430 40.419 40.800 0.082 0.000 0.902 246 D HN 0.652 nan 8.370 nan 0.000 0.530 247 T N -1.814 112.862 114.554 0.203 0.000 3.007 247 T HA -0.196 4.152 4.350 -0.004 0.000 0.270 247 T C 0.958 175.837 174.700 0.299 0.000 1.107 247 T CA 0.456 62.715 62.100 0.265 0.000 1.118 247 T CB -0.663 68.450 68.868 0.408 0.000 0.889 247 T HN 0.144 nan 8.240 nan 0.000 0.506 248 N N 1.563 120.400 118.700 0.227 0.000 2.641 248 N HA -0.186 4.551 4.740 -0.004 0.000 0.267 248 N C -0.641 175.019 175.510 0.250 0.000 1.087 248 N CA 1.026 54.181 53.050 0.175 0.000 0.731 248 N CB -1.943 36.628 38.487 0.140 0.000 0.886 248 N HN 0.970 nan 8.380 nan 0.000 0.547 249 Y N -2.302 117.998 120.300 0.001 0.000 2.725 249 Y HA 0.752 5.300 4.550 -0.005 0.000 0.333 249 Y C -0.686 175.169 175.900 -0.076 0.000 1.242 249 Y CA -0.488 57.589 58.100 -0.039 0.000 1.059 249 Y CB 0.497 38.922 38.460 -0.059 0.000 1.306 249 Y HN 0.229 nan 8.280 nan 0.000 0.454 250 T N 0.600 115.091 114.554 -0.106 0.000 2.906 250 T HA 0.754 5.101 4.350 -0.004 0.000 0.295 250 T C -1.915 172.735 174.700 -0.083 0.000 1.061 250 T CA -0.631 61.344 62.100 -0.208 0.000 1.000 250 T CB 2.033 70.839 68.868 -0.103 0.000 1.103 250 T HN 1.062 nan 8.240 nan 0.000 0.486 251 L N 1.738 122.900 121.223 -0.102 0.000 2.445 251 L HA 0.860 5.197 4.340 -0.004 0.000 0.262 251 L C -0.745 176.044 176.870 -0.136 0.000 0.974 251 L CA 0.257 55.062 54.840 -0.058 0.000 0.822 251 L CB 2.082 44.179 42.059 0.063 0.000 1.339 251 L HN 1.352 nan 8.230 nan 0.000 0.409 252 S N 0.562 116.107 115.700 -0.258 0.000 2.656 252 S HA 0.751 5.218 4.470 -0.004 0.000 0.265 252 S C -0.854 173.363 174.600 -0.639 0.000 1.132 252 S CA -0.270 57.540 58.200 -0.651 0.000 0.819 252 S CB 1.172 64.152 63.200 -0.366 0.000 1.119 252 S HN 0.920 nan 8.310 nan 0.000 0.476 253 T N -0.774 113.341 114.554 -0.731 0.000 2.918 253 T HA 0.800 5.148 4.350 -0.004 0.000 0.286 253 T C -0.544 173.981 174.700 -0.292 0.000 1.026 253 T CA -0.793 61.070 62.100 -0.394 0.000 1.031 253 T CB 0.778 69.505 68.868 -0.235 0.000 1.046 253 T HN 0.691 nan 8.240 nan 0.000 0.479 254 I N 2.041 122.455 120.570 -0.259 0.000 2.439 254 I HA 0.347 4.515 4.170 -0.004 0.000 0.285 254 I C -0.134 175.843 176.117 -0.233 0.000 1.021 254 I CA -0.766 60.374 61.300 -0.266 0.000 1.091 254 I CB 2.081 39.841 38.000 -0.400 0.000 1.242 254 I HN 0.637 nan 8.210 nan 0.000 0.439 255 S N 7.343 122.939 115.700 -0.173 0.000 2.541 255 S HA 0.731 5.198 4.470 -0.004 0.000 0.283 255 S C -0.336 174.140 174.600 -0.207 0.000 1.196 255 S CA -0.611 57.424 58.200 -0.276 0.000 1.062 255 S CB 1.358 64.469 63.200 -0.149 0.000 1.009 255 S HN 0.450 nan 8.310 nan 0.000 0.502 256 M N 2.189 121.611 119.600 -0.297 0.000 2.518 256 M HA 0.431 4.908 4.480 -0.004 0.000 0.300 256 M C -0.040 176.226 176.300 -0.057 0.000 1.175 256 M CA -0.607 54.620 55.300 -0.122 0.000 0.890 256 M CB 2.347 34.911 32.600 -0.059 0.000 1.710 256 M HN 0.688 nan 8.290 nan 0.000 0.453 257 S N -0.014 115.589 115.700 -0.162 0.000 2.738 257 S HA 0.692 5.159 4.470 -0.004 0.000 0.284 257 S C 0.193 174.851 174.600 0.097 0.000 1.146 257 S CA -0.585 57.509 58.200 -0.177 0.000 0.997 257 S CB 1.066 63.778 63.200 -0.813 0.000 1.081 257 S HN 0.769 nan 8.310 nan 0.000 0.553 258 T N -0.855 113.859 114.554 0.267 0.000 2.766 258 T HA 0.385 4.732 4.350 -0.004 0.000 0.295 258 T C 0.045 174.824 174.700 0.132 0.000 1.024 258 T CA -0.513 61.731 62.100 0.239 0.000 1.018 258 T CB -0.125 68.936 68.868 0.322 0.000 1.002 258 T HN 0.622 nan 8.240 nan 0.000 0.532 259 T N 3.372 117.927 114.554 0.001 0.000 2.743 259 T HA 0.432 4.779 4.350 -0.004 0.000 0.293 259 T C -2.288 172.212 174.700 -0.333 0.000 0.945 259 T CA -0.792 61.205 62.100 -0.171 0.000 1.030 259 T CB 0.606 69.368 68.868 -0.177 0.000 0.912 259 T HN 0.515 nan 8.240 nan 0.000 0.483 260 P HA 0.055 nan 4.420 nan 0.000 0.267 260 P C 0.934 177.948 177.300 -0.477 0.000 1.200 260 P CA -0.189 62.388 63.100 -0.872 0.000 0.772 260 P CB 0.460 31.408 31.700 -1.254 0.000 0.855 261 S N 0.212 115.690 115.700 -0.369 0.000 2.442 261 S HA -0.156 4.312 4.470 -0.004 0.000 0.236 261 S C 1.397 175.857 174.600 -0.233 0.000 1.007 261 S CA 1.584 59.640 58.200 -0.240 0.000 0.965 261 S CB -1.442 61.658 63.200 -0.166 0.000 0.773 261 S HN 0.626 nan 8.310 nan 0.000 0.504 262 T N -1.022 113.361 114.554 -0.284 0.000 3.107 262 T HA 0.390 4.737 4.350 -0.004 0.000 0.249 262 T C 0.285 174.845 174.700 -0.233 0.000 1.096 262 T CA -0.318 61.642 62.100 -0.232 0.000 1.012 262 T CB -0.219 68.513 68.868 -0.227 0.000 0.977 262 T HN 0.187 nan 8.240 nan 0.000 0.527 263 V N 1.917 121.671 119.914 -0.267 0.000 2.513 263 V HA 0.422 4.539 4.120 -0.004 0.000 0.299 263 V C 0.108 176.085 176.094 -0.194 0.000 1.035 263 V CA -0.819 61.343 62.300 -0.229 0.000 0.889 263 V CB 1.764 33.429 31.823 -0.264 0.000 0.988 263 V HN 0.321 nan 8.190 nan 0.000 0.440 264 T N 3.892 118.353 114.554 -0.156 0.000 2.771 264 T HA 0.318 4.665 4.350 -0.004 0.000 0.291 264 T C 0.059 174.657 174.700 -0.171 0.000 0.954 264 T CA -0.262 61.741 62.100 -0.162 0.000 1.045 264 T CB 1.148 69.927 68.868 -0.148 0.000 0.917 264 T HN 0.391 nan 8.240 nan 0.000 0.484 265 V N 8.178 127.969 119.914 -0.204 0.000 2.509 265 V HA 0.097 4.214 4.120 -0.004 0.000 0.297 265 V C -1.269 174.642 176.094 -0.304 0.000 1.014 265 V CA -1.095 61.067 62.300 -0.229 0.000 1.127 265 V CB -0.380 31.324 31.823 -0.197 0.000 0.925 265 V HN 0.749 nan 8.190 nan 0.000 0.480 266 P HA 0.199 nan 4.420 nan 0.000 0.274 266 P C -0.376 176.464 177.300 -0.766 0.000 1.237 266 P CA -0.270 62.384 63.100 -0.744 0.000 0.793 266 P CB 0.747 31.642 31.700 -1.342 0.000 0.977 267 T N 2.150 116.257 114.554 -0.745 0.000 2.771 267 T HA 0.365 4.712 4.350 -0.004 0.000 0.281 267 T C -0.622 173.615 174.700 -0.771 0.000 0.982 267 T CA -0.006 61.753 62.100 -0.569 0.000 0.978 267 T CB 0.290 68.960 68.868 -0.329 0.000 0.930 267 T HN 0.346 nan 8.240 nan 0.000 0.447 268 W N 1.235 122.153 121.300 -0.636 0.000 2.647 268 W HA 0.690 5.347 4.660 -0.004 0.000 0.353 268 W C 0.345 176.508 176.519 -0.592 0.000 1.080 268 W CA -0.737 56.161 57.345 -0.744 0.000 1.208 268 W CB 1.529 30.405 29.460 -0.975 0.000 1.396 268 W HN 0.505 nan 8.180 nan 0.000 0.573 269 S N 1.648 117.180 115.700 -0.279 0.000 2.605 269 S HA 0.649 5.116 4.470 -0.004 0.000 0.279 269 S C -1.685 172.721 174.600 -0.324 0.000 1.166 269 S CA -0.673 57.475 58.200 -0.086 0.000 0.975 269 S CB -0.065 63.091 63.200 -0.073 0.000 1.111 269 S HN 0.283 nan 8.310 nan 0.000 0.465 270 F N 3.620 123.718 119.950 0.246 0.000 2.593 270 F HA 0.529 5.053 4.527 -0.004 0.000 0.320 270 F C -1.684 174.201 175.800 0.143 0.000 1.060 270 F CA -1.932 56.181 58.000 0.189 0.000 0.940 270 F CB 1.496 40.621 39.000 0.208 0.000 1.268 270 F HN 0.318 nan 8.300 nan 0.000 0.475 271 P HA -0.006 nan 4.420 nan 0.000 0.215 271 P C 0.375 177.785 177.300 0.183 0.000 1.153 271 P CA 1.028 64.245 63.100 0.195 0.000 0.853 271 P CB 0.106 31.907 31.700 0.168 0.000 0.788 272 G N -0.981 107.941 108.800 0.204 0.000 2.412 272 G HA2 0.536 4.493 3.960 -0.004 0.000 0.318 272 G HA3 0.536 4.493 3.960 -0.004 0.000 0.318 272 G C -0.490 174.494 174.900 0.140 0.000 1.146 272 G CA -0.166 45.030 45.100 0.161 0.000 0.882 272 G HN 0.271 nan 8.290 nan 0.000 0.501 273 A N -0.661 122.219 122.820 0.100 0.000 2.448 273 A HA 0.533 4.851 4.320 -0.004 0.000 0.239 273 A C 0.783 178.418 177.584 0.086 0.000 1.080 273 A CA 0.509 52.543 52.037 -0.005 0.000 0.779 273 A CB -0.402 18.596 19.000 -0.003 0.000 1.026 273 A HN 2.027 nan 8.150 nan 0.000 0.499 274 C N -1.386 117.834 119.300 -0.133 0.000 3.318 274 C HA 1.002 5.459 4.460 -0.004 0.000 0.322 274 C C -0.242 174.563 174.990 -0.309 0.000 1.398 274 C CA -0.055 58.841 59.018 -0.204 0.000 1.339 274 C CB 0.905 28.464 27.740 -0.301 0.000 1.668 274 C HN 2.244 nan 8.230 nan 0.000 0.462 275 A N 0.646 123.191 122.820 -0.460 0.000 2.612 275 A HA 0.982 5.299 4.320 -0.004 0.000 0.293 275 A C -1.257 176.125 177.584 -0.336 0.000 1.075 275 A CA -0.351 51.480 52.037 -0.343 0.000 0.680 275 A CB 1.217 20.202 19.000 -0.025 0.000 1.279 275 A HN 2.282 nan 8.150 nan 0.000 0.411 276 F N -0.943 118.819 119.950 -0.313 0.000 2.631 276 F HA 0.800 5.324 4.527 -0.005 0.000 0.308 276 F C -0.841 174.816 175.800 -0.239 0.000 1.097 276 F CA -0.682 57.159 58.000 -0.264 0.000 0.952 276 F CB 1.813 40.709 39.000 -0.172 0.000 1.307 276 F HN 0.683 nan 8.300 nan 0.000 0.450 277 Q N 2.815 122.614 119.800 -0.003 0.000 2.333 277 Q HA 0.606 4.943 4.340 -0.004 0.000 0.268 277 Q C -1.563 174.444 176.000 0.012 0.000 1.007 277 Q CA -0.966 54.771 55.803 -0.110 0.000 0.810 277 Q CB 2.299 30.924 28.738 -0.188 0.000 1.264 277 Q HN 0.823 nan 8.270 nan 0.000 0.452 278 V N 4.635 124.560 119.914 0.018 0.000 2.585 278 V HA -0.049 4.068 4.120 -0.004 0.000 0.296 278 V C 0.714 176.788 176.094 -0.032 0.000 1.035 278 V CA 0.263 62.577 62.300 0.024 0.000 1.084 278 V CB 1.271 33.108 31.823 0.023 0.000 0.953 278 V HN 0.891 nan 8.190 nan 0.000 0.483 279 Q N 2.571 122.383 119.800 0.020 0.000 2.387 279 Q HA 0.238 4.576 4.340 -0.004 0.000 0.208 279 Q C 0.669 176.722 176.000 0.088 0.000 0.935 279 Q CA 0.644 56.493 55.803 0.076 0.000 0.891 279 Q CB 0.633 29.475 28.738 0.174 0.000 1.007 279 Q HN 0.874 nan 8.270 nan 0.000 0.548 280 E N -1.019 119.242 120.200 0.102 0.000 2.314 280 E HA 0.476 4.824 4.350 -0.004 0.000 0.272 280 E C -0.569 176.100 176.600 0.116 0.000 0.884 280 E CA -0.016 56.466 56.400 0.137 0.000 0.753 280 E CB 1.581 31.418 29.700 0.229 0.000 1.213 280 E HN 0.234 nan 8.360 nan 0.000 0.432 281 G N 2.803 111.671 108.800 0.115 0.000 2.500 281 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.209 281 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.209 281 G C -1.180 173.753 174.900 0.054 0.000 1.283 281 G CA -0.645 44.514 45.100 0.097 0.000 0.960 281 G HN 0.567 nan 8.290 nan 0.000 0.528 282 R N -0.910 119.612 120.500 0.037 0.000 2.510 282 R HA 0.573 4.911 4.340 -0.004 0.000 0.294 282 R C -1.174 175.121 176.300 -0.008 0.000 1.056 282 R CA -0.721 55.388 56.100 0.016 0.000 0.918 282 R CB 2.357 32.666 30.300 0.014 0.000 1.187 282 R HN 0.527 nan 8.270 nan 0.000 0.437 283 V N 3.506 123.413 119.914 -0.011 0.000 2.487 283 V HA 0.376 4.493 4.120 -0.004 0.000 0.298 283 V C -0.061 175.989 176.094 -0.072 0.000 1.028 283 V CA -0.918 61.359 62.300 -0.037 0.000 0.860 283 V CB 2.254 34.081 31.823 0.006 0.000 0.991 283 V HN 0.427 nan 8.190 nan 0.000 0.427 284 V N 5.308 125.052 119.914 -0.283 0.000 2.439 284 V HA 0.518 4.635 4.120 -0.004 0.000 0.282 284 V C -0.061 175.947 176.094 -0.143 0.000 1.039 284 V CA -0.379 61.718 62.300 -0.337 0.000 0.913 284 V CB 1.765 33.101 31.823 -0.813 0.000 0.983 284 V HN 0.612 nan 8.190 nan 0.000 0.460 285 V N 5.156 125.089 119.914 0.031 0.000 2.680 285 V HA 0.587 4.705 4.120 -0.004 0.000 0.309 285 V C -0.640 175.542 176.094 0.146 0.000 1.052 285 V CA -0.327 62.079 62.300 0.176 0.000 0.908 285 V CB 2.004 33.959 31.823 0.219 0.000 1.001 285 V HN 0.991 nan 8.190 nan 0.000 0.431 286 Q N 5.185 125.119 119.800 0.223 0.000 2.290 286 Q HA 0.624 4.961 4.340 -0.004 0.000 0.269 286 Q C -1.778 174.375 176.000 0.254 0.000 1.016 286 Q CA -0.484 55.442 55.803 0.204 0.000 0.754 286 Q CB 1.840 30.694 28.738 0.194 0.000 1.247 286 Q HN 0.775 nan 8.270 nan 0.000 0.451 287 I N 3.394 124.096 120.570 0.219 0.000 2.436 287 I HA 0.535 4.702 4.170 -0.004 0.000 0.289 287 I C 0.917 177.202 176.117 0.280 0.000 1.010 287 I CA -0.474 60.968 61.300 0.236 0.000 1.098 287 I CB 1.711 39.769 38.000 0.096 0.000 1.266 287 I HN 0.941 nan 8.210 nan 0.000 0.434 288 G N 5.442 114.393 108.800 0.252 0.000 2.634 288 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.309 288 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.309 288 G C 0.296 175.307 174.900 0.186 0.000 1.265 288 G CA 0.584 45.819 45.100 0.225 0.000 0.998 288 G HN 0.688 nan 8.290 nan 0.000 0.551 289 D N 0.372 120.853 120.400 0.134 0.000 2.342 289 D HA 0.266 4.904 4.640 -0.004 0.000 0.221 289 D C 0.335 176.628 176.300 -0.012 0.000 1.101 289 D CA 0.211 54.224 54.000 0.022 0.000 0.837 289 D CB 0.075 40.835 40.800 -0.068 0.000 0.938 289 D HN 0.325 nan 8.370 nan 0.000 0.508 290 Y N 1.292 121.634 120.300 0.070 0.000 2.300 290 Y HA 0.396 4.944 4.550 -0.004 0.000 0.328 290 Y C 1.093 177.032 175.900 0.064 0.000 1.270 290 Y CA -1.032 57.108 58.100 0.067 0.000 1.352 290 Y CB 0.613 39.117 38.460 0.074 0.000 1.286 290 Y HN -0.164 nan 8.280 nan 0.000 0.536 291 A N 1.430 124.388 122.820 0.229 0.000 2.462 291 A HA 0.529 4.846 4.320 -0.004 0.000 0.243 291 A C 0.150 177.822 177.584 0.148 0.000 1.076 291 A CA -0.196 51.931 52.037 0.150 0.000 0.773 291 A CB -0.481 18.591 19.000 0.119 0.000 1.010 291 A HN 0.867 nan 8.150 nan 0.000 0.493 292 A N 2.079 124.971 122.820 0.120 0.000 2.445 292 A HA 0.546 4.863 4.320 -0.004 0.000 0.242 292 A C 0.542 178.170 177.584 0.073 0.000 1.075 292 A CA 0.479 52.578 52.037 0.104 0.000 0.777 292 A CB -0.080 18.987 19.000 0.113 0.000 1.013 292 A HN 0.916 nan 8.150 nan 0.000 0.493 293 T N 1.374 115.956 114.554 0.045 0.000 2.912 293 T HA 0.411 4.758 4.350 -0.004 0.000 0.299 293 T C -0.744 173.953 174.700 -0.005 0.000 1.052 293 T CA -0.494 61.619 62.100 0.023 0.000 0.996 293 T CB 1.485 70.361 68.868 0.013 0.000 1.070 293 T HN 0.728 nan 8.240 nan 0.000 0.465 294 E N 2.475 122.671 120.200 -0.007 0.000 2.146 294 E HA 0.461 4.809 4.350 -0.004 0.000 0.282 294 E C -1.139 175.454 176.600 -0.011 0.000 0.989 294 E CA -0.651 55.735 56.400 -0.024 0.000 0.799 294 E CB 0.582 30.272 29.700 -0.016 0.000 1.088 294 E HN 0.288 nan 8.360 nan 0.000 0.397 295 L N 3.293 124.512 121.223 -0.007 0.000 2.325 295 L HA 0.546 4.883 4.340 -0.004 0.000 0.279 295 L C 0.713 177.583 176.870 0.001 0.000 1.054 295 L CA -0.001 54.834 54.840 -0.009 0.000 0.804 295 L CB 1.792 43.849 42.059 -0.003 0.000 1.200 295 L HN 0.639 nan 8.230 nan 0.000 0.436 296 G N -0.155 108.639 108.800 -0.010 0.000 3.075 296 G HA2 0.534 4.491 3.960 -0.004 0.000 0.253 296 G HA3 0.534 4.491 3.960 -0.004 0.000 0.253 296 G C -0.970 173.911 174.900 -0.030 0.000 1.353 296 G CA -0.615 44.486 45.100 0.001 0.000 1.051 296 G HN 0.571 nan 8.290 nan 0.000 0.553 297 S N -0.705 114.985 115.700 -0.016 0.000 2.546 297 S HA 0.375 4.843 4.470 -0.004 0.000 0.290 297 S C 1.446 175.875 174.600 -0.285 0.000 1.290 297 S CA 0.576 58.727 58.200 -0.081 0.000 1.069 297 S CB 0.732 63.930 63.200 -0.003 0.000 0.846 297 S HN 2.301 nan 8.310 nan 0.000 0.495 298 G N 1.990 110.498 108.800 -0.486 0.000 2.205 298 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.261 298 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.261 298 G C -0.286 174.231 174.900 -0.637 0.000 0.980 298 G CA 0.173 44.675 45.100 -0.997 0.000 0.632 298 G HN 0.716 nan 8.290 nan 0.000 0.533 299 D N 0.166 120.354 120.400 -0.353 0.000 2.399 299 D HA 0.486 5.123 4.640 -0.004 0.000 0.241 299 D C 0.440 176.530 176.300 -0.351 0.000 1.133 299 D CA 0.209 54.041 54.000 -0.281 0.000 0.890 299 D CB 1.771 42.479 40.800 -0.153 0.000 1.201 299 D HN 0.201 nan 8.370 nan 0.000 0.432 300 V N 1.023 120.704 119.914 -0.389 0.000 2.604 300 V HA 0.675 4.793 4.120 -0.004 0.000 0.305 300 V C -0.040 175.760 176.094 -0.489 0.000 1.043 300 V CA -0.890 61.146 62.300 -0.440 0.000 0.888 300 V CB 1.743 33.338 31.823 -0.381 0.000 0.995 300 V HN 0.673 nan 8.190 nan 0.000 0.429 301 A N 4.315 126.665 122.820 -0.783 0.000 2.342 301 A HA 0.871 5.189 4.320 -0.004 0.000 0.323 301 A C -1.302 175.863 177.584 -0.698 0.000 1.125 301 A CA -0.401 51.155 52.037 -0.802 0.000 0.785 301 A CB 1.027 19.354 19.000 -1.120 0.000 1.221 301 A HN 0.796 nan 8.150 nan 0.000 0.463 302 F N 2.757 122.211 119.950 -0.825 0.000 2.493 302 F HA 0.728 5.252 4.527 -0.005 0.000 0.329 302 F C -1.239 174.263 175.800 -0.497 0.000 1.126 302 F CA -1.143 56.429 58.000 -0.714 0.000 0.937 302 F CB 1.349 39.679 39.000 -1.117 0.000 1.146 302 F HN 0.344 nan 8.300 nan 0.000 0.442 303 I N 8.352 128.167 120.570 -1.259 0.000 2.382 303 I HA 0.395 4.562 4.170 -0.004 0.000 0.285 303 I C -2.359 173.198 176.117 -0.934 0.000 1.007 303 I CA -2.291 58.485 61.300 -0.874 0.000 1.142 303 I CB 1.370 38.947 38.000 -0.707 0.000 1.289 303 I HN 0.428 nan 8.210 nan 0.000 0.453 304 P HA 0.103 nan 4.420 nan 0.000 0.267 304 P C 0.385 177.638 177.300 -0.078 0.000 1.200 304 P CA -0.212 62.748 63.100 -0.233 0.000 0.772 304 P CB 0.534 32.261 31.700 0.046 0.000 0.855 305 G N 1.145 109.951 108.800 0.009 0.000 2.414 305 G HA2 0.314 4.271 3.960 -0.004 0.000 0.236 305 G HA3 0.314 4.271 3.960 -0.004 0.000 0.236 305 G C 1.055 176.024 174.900 0.116 0.000 1.293 305 G CA 0.249 45.405 45.100 0.094 0.000 0.869 305 G HN 0.866 nan 8.290 nan 0.000 0.556 306 G N -0.262 108.628 108.800 0.151 0.000 2.184 306 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.264 306 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.264 306 G C 0.361 175.338 174.900 0.128 0.000 0.975 306 G CA 0.480 45.654 45.100 0.124 0.000 0.642 306 G HN 1.258 nan 8.290 nan 0.000 0.536 307 V N 1.360 121.369 119.914 0.158 0.000 2.439 307 V HA 0.404 4.521 4.120 -0.004 0.000 0.282 307 V C 0.661 176.913 176.094 0.263 0.000 1.039 307 V CA -0.702 61.701 62.300 0.173 0.000 0.913 307 V CB 1.643 33.553 31.823 0.145 0.000 0.983 307 V HN 0.397 nan 8.190 nan 0.000 0.460 308 E N 4.284 124.604 120.200 0.200 0.000 2.373 308 E HA 0.486 4.833 4.350 -0.004 0.000 0.267 308 E C -0.924 175.866 176.600 0.317 0.000 1.032 308 E CA 0.024 56.531 56.400 0.178 0.000 0.889 308 E CB 0.979 30.715 29.700 0.059 0.000 0.984 308 E HN 0.570 nan 8.360 nan 0.000 0.425 309 F N -0.666 119.387 119.950 0.172 0.000 2.668 309 F HA 0.642 5.166 4.527 -0.004 0.000 0.309 309 F C -1.261 174.701 175.800 0.271 0.000 1.117 309 F CA -1.232 56.894 58.000 0.210 0.000 0.951 309 F CB 1.370 40.507 39.000 0.229 0.000 1.323 309 F HN 0.098 nan 8.300 nan 0.000 0.451 310 K N 1.432 122.070 120.400 0.395 0.000 2.469 310 K HA 0.616 4.934 4.320 -0.004 0.000 0.254 310 K C -2.050 174.817 176.600 0.444 0.000 0.939 310 K CA -0.980 55.464 56.287 0.262 0.000 0.812 310 K CB 2.994 35.561 32.500 0.113 0.000 1.301 310 K HN 0.825 nan 8.250 nan 0.000 0.433 311 Y N -0.551 119.930 120.300 0.302 0.000 2.571 311 Y HA 0.683 5.231 4.550 -0.004 0.000 0.341 311 Y C -1.596 174.423 175.900 0.199 0.000 1.076 311 Y CA -1.378 56.838 58.100 0.194 0.000 1.029 311 Y CB 1.140 39.696 38.460 0.159 0.000 1.308 311 Y HN 0.646 nan 8.280 nan 0.000 0.461 312 Y N -0.665 119.695 120.300 0.101 0.000 2.592 312 Y HA 0.695 5.242 4.550 -0.004 0.000 0.334 312 Y C -1.282 174.665 175.900 0.077 0.000 1.136 312 Y CA -1.472 56.630 58.100 0.004 0.000 1.042 312 Y CB 1.316 39.740 38.460 -0.060 0.000 1.325 312 Y HN 0.797 nan 8.280 nan 0.000 0.457 313 S N 1.140 116.963 115.700 0.204 0.000 2.475 313 S HA 0.220 4.687 4.470 -0.004 0.000 0.281 313 S C 0.589 175.295 174.600 0.177 0.000 1.198 313 S CA -0.203 58.065 58.200 0.113 0.000 1.063 313 S CB 1.094 64.347 63.200 0.089 0.000 0.972 313 S HN 0.849 nan 8.310 nan 0.000 0.486 314 E N 4.580 124.831 120.200 0.085 0.000 2.190 314 E HA 0.304 4.652 4.350 -0.004 0.000 0.191 314 E C 0.654 177.243 176.600 -0.019 0.000 0.978 314 E CA 0.628 57.076 56.400 0.081 0.000 0.839 314 E CB -0.023 29.702 29.700 0.041 0.000 0.787 314 E HN 0.734 nan 8.360 nan 0.000 0.473 315 A N -0.346 122.477 122.820 0.004 0.000 2.351 315 A HA 0.182 4.500 4.320 -0.004 0.000 0.257 315 A C 0.030 177.664 177.584 0.083 0.000 1.087 315 A CA -0.303 51.732 52.037 -0.003 0.000 0.798 315 A CB -0.066 18.985 19.000 0.085 0.000 1.033 315 A HN 0.311 nan 8.150 nan 0.000 0.488 316 Y N -0.191 120.244 120.300 0.224 0.000 2.403 316 Y HA 0.048 4.595 4.550 -0.005 0.000 0.291 316 Y C 0.393 176.553 175.900 0.433 0.000 1.143 316 Y CA 1.497 59.770 58.100 0.289 0.000 1.257 316 Y CB -0.244 38.363 38.460 0.246 0.000 0.984 316 Y HN 0.511 nan 8.280 nan 0.000 0.550 317 F N -0.781 119.376 119.950 0.344 0.000 2.605 317 F HA 0.583 5.107 4.527 -0.004 0.000 0.320 317 F C -0.854 175.063 175.800 0.196 0.000 1.159 317 F CA -0.954 57.236 58.000 0.317 0.000 0.999 317 F CB 1.205 40.346 39.000 0.235 0.000 1.258 317 F HN -0.408 nan 8.300 nan 0.000 0.464 318 S N 4.952 120.447 115.700 -0.341 0.000 2.570 318 S HA 0.629 5.097 4.470 -0.004 0.000 0.286 318 S C -1.603 172.708 174.600 -0.482 0.000 1.099 318 S CA -0.946 57.120 58.200 -0.223 0.000 0.913 318 S CB 2.259 65.399 63.200 -0.100 0.000 1.085 318 S HN 0.659 nan 8.310 nan 0.000 0.480 319 K N 1.755 122.037 120.400 -0.197 0.000 2.507 319 K HA 0.676 4.994 4.320 -0.004 0.000 0.251 319 K C -1.318 175.232 176.600 -0.082 0.000 0.943 319 K CA -0.656 55.543 56.287 -0.147 0.000 0.794 319 K CB 1.397 33.933 32.500 0.060 0.000 1.188 319 K HN 0.546 nan 8.250 nan 0.000 0.428 320 V N 1.495 121.319 119.914 -0.149 0.000 3.001 320 V HA 0.639 4.757 4.120 -0.004 0.000 0.314 320 V C -1.220 174.793 176.094 -0.136 0.000 1.099 320 V CA -1.196 61.031 62.300 -0.122 0.000 0.989 320 V CB 1.649 33.329 31.823 -0.239 0.000 1.040 320 V HN 0.721 nan 8.190 nan 0.000 0.434 321 L N 3.617 124.761 121.223 -0.132 0.000 2.276 321 L HA 0.698 5.036 4.340 -0.004 0.000 0.286 321 L C -0.873 175.933 176.870 -0.106 0.000 1.061 321 L CA -0.138 54.561 54.840 -0.235 0.000 0.807 321 L CB 0.868 42.682 42.059 -0.407 0.000 1.177 321 L HN 0.802 nan 8.230 nan 0.000 0.429 322 F N 5.704 125.477 119.950 -0.294 0.000 2.507 322 F HA 0.697 5.221 4.527 -0.005 0.000 0.325 322 F C -1.261 174.361 175.800 -0.297 0.000 1.116 322 F CA -0.652 57.182 58.000 -0.277 0.000 0.930 322 F CB 1.774 40.570 39.000 -0.340 0.000 1.146 322 F HN 0.328 nan 8.300 nan 0.000 0.447 323 V N 5.222 124.387 119.914 -1.248 0.000 2.709 323 V HA 0.797 4.914 4.120 -0.004 0.000 0.308 323 V C -1.460 173.850 176.094 -1.306 0.000 1.062 323 V CA -0.132 61.534 62.300 -1.056 0.000 0.901 323 V CB 2.011 33.241 31.823 -0.988 0.000 1.003 323 V HN 0.913 nan 8.190 nan 0.000 0.425 324 S N 4.077 119.348 115.700 -0.714 0.000 2.548 324 S HA 0.564 5.032 4.470 -0.004 0.000 0.276 324 S C -0.750 173.843 174.600 -0.012 0.000 1.129 324 S CA -0.162 57.824 58.200 -0.357 0.000 0.931 324 S CB 1.900 64.989 63.200 -0.186 0.000 1.068 324 S HN 1.273 nan 8.310 nan 0.000 0.480 325 S N 3.106 118.906 115.700 0.167 0.000 2.523 325 S HA 0.725 5.192 4.470 -0.004 0.000 0.275 325 S C 0.484 175.175 174.600 0.151 0.000 1.281 325 S CA 0.896 59.234 58.200 0.229 0.000 1.050 325 S CB -0.292 63.062 63.200 0.257 0.000 0.937 325 S HN 2.042 nan 8.310 nan 0.000 0.492 326 G N 2.770 111.657 108.800 0.144 0.000 2.479 326 G HA2 -0.088 3.869 3.960 -0.004 0.000 0.686 326 G HA3 -0.088 3.869 3.960 -0.004 0.000 0.686 326 G C 0.305 175.246 174.900 0.069 0.000 1.295 326 G CA -0.009 45.156 45.100 0.109 0.000 0.922 326 G HN 1.500 nan 8.290 nan 0.000 0.582 327 S N -1.700 114.033 115.700 0.055 0.000 2.517 327 S HA 0.305 4.772 4.470 -0.004 0.000 0.214 327 S C 0.446 175.051 174.600 0.007 0.000 0.991 327 S CA 1.096 59.306 58.200 0.018 0.000 0.906 327 S CB 0.479 63.693 63.200 0.023 0.000 0.789 327 S HN 0.549 nan 8.310 nan 0.000 0.513 328 D N 1.774 122.197 120.400 0.038 0.000 2.945 328 D HA 0.302 4.939 4.640 -0.004 0.000 0.366 328 D C 0.494 176.806 176.300 0.021 0.000 1.352 328 D CA -0.146 53.880 54.000 0.044 0.000 0.810 328 D CB 0.862 41.723 40.800 0.101 0.000 1.170 328 D HN 0.438 nan 8.370 nan 0.000 0.461 329 G N 0.429 109.142 108.800 -0.144 0.000 2.516 329 G HA2 0.136 4.094 3.960 -0.004 0.000 0.276 329 G HA3 0.136 4.094 3.960 -0.004 0.000 0.276 329 G C 1.210 175.580 174.900 -0.883 0.000 1.390 329 G CA -0.453 44.306 45.100 -0.567 0.000 1.050 329 G HN 0.196 nan 8.290 nan 0.000 0.519 330 L N 0.295 120.687 121.223 -1.385 0.000 2.021 330 L HA -0.193 4.144 4.340 -0.004 0.000 0.215 330 L C 2.631 179.022 176.870 -0.799 0.000 1.074 330 L CA 3.135 57.298 54.840 -1.129 0.000 0.760 330 L CB -0.634 40.759 42.059 -1.109 0.000 0.889 330 L HN 0.725 nan 8.230 nan 0.000 0.433 331 D N -1.608 118.312 120.400 -0.799 0.000 2.117 331 D HA -0.276 4.361 4.640 -0.004 0.000 0.198 331 D C 2.038 178.149 176.300 -0.315 0.000 0.982 331 D CA 1.442 55.111 54.000 -0.552 0.000 0.828 331 D CB -0.630 39.920 40.800 -0.417 0.000 0.967 331 D HN 0.472 nan 8.370 nan 0.000 0.464 332 Q N 0.556 120.212 119.800 -0.240 0.000 2.167 332 Q HA -0.114 4.223 4.340 -0.004 0.000 0.202 332 Q C 1.920 177.846 176.000 -0.123 0.000 0.970 332 Q CA 1.268 56.969 55.803 -0.170 0.000 0.855 332 Q CB -0.520 28.148 28.738 -0.115 0.000 0.911 332 Q HN 0.320 nan 8.270 nan 0.000 0.438 333 N N -0.269 118.371 118.700 -0.101 0.000 2.084 333 N HA -0.139 4.598 4.740 -0.004 0.000 0.190 333 N C 1.653 177.182 175.510 0.032 0.000 1.030 333 N CA 1.352 54.423 53.050 0.036 0.000 0.849 333 N CB -0.125 38.462 38.487 0.168 0.000 1.012 333 N HN 0.362 nan 8.380 nan 0.000 0.423 334 L N 0.398 121.585 121.223 -0.060 0.000 2.093 334 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 334 L C 2.505 179.358 176.870 -0.028 0.000 1.085 334 L CA 0.564 55.402 54.840 -0.004 0.000 0.755 334 L CB -0.340 41.671 42.059 -0.080 0.000 0.904 334 L HN -0.016 nan 8.230 nan 0.000 0.435 335 V N 0.198 120.040 119.914 -0.119 0.000 2.295 335 V HA -0.265 3.853 4.120 -0.004 0.000 0.246 335 V C 2.206 178.212 176.094 -0.147 0.000 1.049 335 V CA 1.860 64.034 62.300 -0.210 0.000 1.024 335 V CB -0.622 30.925 31.823 -0.460 0.000 0.648 335 V HN 0.491 nan 8.190 nan 0.000 0.447 336 N N 0.976 119.613 118.700 -0.104 0.000 2.149 336 N HA -0.113 4.624 4.740 -0.004 0.000 0.188 336 N C 1.671 177.186 175.510 0.009 0.000 1.019 336 N CA 1.599 54.623 53.050 -0.044 0.000 0.857 336 N CB -0.550 37.929 38.487 -0.013 0.000 0.997 336 N HN 0.536 nan 8.380 nan 0.000 0.426 337 G N -0.932 107.889 108.800 0.034 0.000 3.088 337 G HA2 0.326 4.283 3.960 -0.004 0.000 0.212 337 G HA3 0.326 4.283 3.960 -0.004 0.000 0.212 337 G C 0.667 175.589 174.900 0.037 0.000 1.173 337 G CA 0.343 45.471 45.100 0.046 0.000 0.779 337 G HN 0.420 nan 8.290 nan 0.000 0.540 338 G N -0.140 108.690 108.800 0.050 0.000 3.122 338 G HA2 0.660 4.617 3.960 -0.004 0.000 0.180 338 G HA3 0.660 4.617 3.960 -0.004 0.000 0.180 338 G C -0.694 174.283 174.900 0.129 0.000 1.279 338 G CA -0.575 44.571 45.100 0.077 0.000 0.987 338 G HN 0.390 nan 8.290 nan 0.000 0.589 339 E N -0.714 119.597 120.200 0.185 0.000 2.408 339 E HA 0.378 4.726 4.350 -0.004 0.000 0.275 339 E C -1.234 175.534 176.600 0.280 0.000 0.935 339 E CA -0.752 55.781 56.400 0.223 0.000 0.775 339 E CB 1.914 31.718 29.700 0.172 0.000 1.277 339 E HN 0.371 nan 8.360 nan 0.000 0.455 340 E N 1.197 121.523 120.200 0.211 0.000 2.442 340 E HA -0.002 4.345 4.350 -0.004 0.000 0.262 340 E C -1.140 175.558 176.600 0.164 0.000 1.004 340 E CA 0.303 56.709 56.400 0.010 0.000 0.928 340 E CB 0.816 30.512 29.700 -0.007 0.000 0.937 340 E HN 0.364 nan 8.360 nan 0.000 0.446 341 W N 1.933 123.108 121.300 -0.210 0.000 3.129 341 W HA 0.181 4.838 4.660 -0.005 0.000 0.333 341 W C -0.778 175.661 176.519 -0.134 0.000 1.141 341 W CA -0.574 56.699 57.345 -0.120 0.000 1.224 341 W CB 1.974 31.392 29.460 -0.071 0.000 1.393 341 W HN 0.327 nan 8.180 nan 0.000 0.499 342 S N 3.096 118.467 115.700 -0.549 0.000 2.561 342 S HA 0.129 4.596 4.470 -0.004 0.000 0.245 342 S C -0.117 174.214 174.600 -0.449 0.000 1.001 342 S CA -0.009 57.947 58.200 -0.407 0.000 1.002 342 S CB 0.406 63.408 63.200 -0.330 0.000 0.805 342 S HN 0.334 nan 8.310 nan 0.000 0.458 343 S N 0.427 115.828 115.700 -0.499 0.000 2.588 343 S HA 0.410 4.877 4.470 -0.004 0.000 0.275 343 S C 0.786 175.417 174.600 0.052 0.000 1.130 343 S CA -0.652 57.390 58.200 -0.263 0.000 0.855 343 S CB 1.440 64.440 63.200 -0.334 0.000 1.116 343 S HN 0.154 nan 8.310 nan 0.000 0.472 344 V N 0.854 120.767 119.914 -0.003 0.000 3.541 344 V HA 0.378 4.495 4.120 -0.004 0.000 0.267 344 V C 0.610 176.783 176.094 0.132 0.000 1.213 344 V CA 0.427 62.776 62.300 0.083 0.000 1.149 344 V CB -0.258 31.559 31.823 -0.010 0.000 0.822 344 V HN 0.498 nan 8.190 nan 0.000 0.462 345 S N 1.275 117.009 115.700 0.056 0.000 2.549 345 S HA 0.769 5.236 4.470 -0.004 0.000 0.297 345 S C -0.398 174.264 174.600 0.102 0.000 1.115 345 S CA -0.525 57.616 58.200 -0.098 0.000 1.059 345 S CB 1.229 64.283 63.200 -0.243 0.000 1.046 345 S HN 0.520 nan 8.310 nan 0.000 0.506 346 F N 0.727 120.736 119.950 0.099 0.000 2.375 346 F HA 0.720 5.245 4.527 -0.004 0.000 0.317 346 F C -2.529 173.121 175.800 -0.250 0.000 1.124 346 F CA -3.090 54.798 58.000 -0.187 0.000 1.050 346 F CB -1.576 37.213 39.000 -0.351 0.000 1.314 346 F HN 0.239 nan 8.300 nan 0.000 0.511 347 P HA 0.135 nan 4.420 nan 0.000 0.268 347 P C -0.024 177.221 177.300 -0.092 0.000 1.208 347 P CA 0.279 63.268 63.100 -0.184 0.000 0.777 347 P CB 0.753 32.246 31.700 -0.344 0.000 0.875 348 A N 1.853 124.633 122.820 -0.066 0.000 2.167 348 A HA 0.010 4.327 4.320 -0.004 0.000 0.214 348 A C 0.441 177.944 177.584 -0.135 0.000 1.151 348 A CA 0.989 52.969 52.037 -0.094 0.000 0.735 348 A CB -0.279 18.672 19.000 -0.082 0.000 0.802 348 A HN 0.494 nan 8.150 nan 0.000 0.467 349 D N -2.235 118.118 120.400 -0.078 0.000 2.575 349 D HA 0.356 4.994 4.640 -0.004 0.000 0.236 349 D C -0.680 175.668 176.300 0.080 0.000 1.075 349 D CA -0.440 53.525 54.000 -0.058 0.000 0.860 349 D CB 0.903 41.724 40.800 0.035 0.000 1.475 349 D HN 0.377 nan 8.370 nan 0.000 0.474 350 W N 0.000 121.404 121.300 0.174 0.000 2.388 350 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 350 W CA 0.000 57.395 57.345 0.084 0.000 1.226 350 W CB 0.000 29.445 29.460 -0.025 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535