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 1c1x_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIDSALNWDG EMTVTRFDKM TGAHFVIRLD STQLGPAAGG TRAAQYSQLA DATA SEQUENCE DALTDAGKLA GAMTLKMAVS NLPMGGGKSV IALPAPRHSI DPSTWARILR DATA SEQUENCE IHAENIDKLS GNYWTGPDVN TNSADMDTLN DTTEFVFGRS LERGGAGSSA DATA SEQUENCE FTTAVGVFEA MKATVAHRGL GSLDGLTVLV QGLGAVGGSL ASLAAEAGAQ DATA SEQUENCE LLVADTDTER VAHAVALGHT AVALEDVLST PCDVFAPCAM GGVITTEVAR DATA SEQUENCE TLDCSVVAGA ANNVIADEAA SDILHARGIL YAPDFVANAG GAIHLVGREV DATA SEQUENCE LGWSESVVHE RAVAIGDTLN QVFEISDNDG VTPDEAARTL AGRRARE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 I N 0.916 121.487 120.570 0.001 0.000 2.208 2 I HA -0.178 3.993 4.170 0.000 0.000 0.245 2 I C 2.361 178.488 176.117 0.016 0.000 1.097 2 I CA 2.125 63.426 61.300 0.001 0.000 1.363 2 I CB -0.422 37.579 38.000 0.002 0.000 1.051 2 I HN 0.876 nan 8.210 nan 0.000 0.413 3 D N 0.274 120.690 120.400 0.026 0.000 2.097 3 D HA -0.157 4.483 4.640 0.000 0.000 0.195 3 D C 2.233 178.577 176.300 0.074 0.000 0.989 3 D CA 1.410 55.437 54.000 0.045 0.000 0.827 3 D CB 0.136 40.961 40.800 0.042 0.000 0.966 3 D HN 0.101 nan 8.370 nan 0.000 0.456 4 S N -0.670 115.068 115.700 0.062 0.000 2.453 4 S HA 0.006 4.476 4.470 0.000 0.000 0.231 4 S C 1.815 176.427 174.600 0.020 0.000 1.005 4 S CA 0.716 58.962 58.200 0.076 0.000 0.949 4 S CB 0.023 63.246 63.200 0.039 0.000 0.774 4 S HN 0.405 nan 8.310 nan 0.000 0.510 5 A N 0.840 123.657 122.820 -0.005 0.000 1.861 5 A HA 0.205 4.526 4.320 0.000 0.000 0.212 5 A C 1.828 179.413 177.584 0.002 0.000 1.199 5 A CA 0.890 52.899 52.037 -0.048 0.000 0.613 5 A CB -0.306 18.660 19.000 -0.058 0.000 0.846 5 A HN 0.371 nan 8.150 nan 0.000 0.446 6 L N -0.297 120.947 121.223 0.035 0.000 2.316 6 L HA 0.175 4.515 4.340 0.000 0.000 0.207 6 L C 0.400 177.326 176.870 0.092 0.000 1.070 6 L CA 0.980 55.851 54.840 0.051 0.000 0.820 6 L CB -0.619 41.455 42.059 0.024 0.000 0.992 6 L HN 0.276 nan 8.230 nan 0.000 0.466 7 N N -1.087 117.673 118.700 0.101 0.000 2.451 7 N HA -0.011 4.729 4.740 0.000 0.000 0.264 7 N C -0.542 175.059 175.510 0.152 0.000 1.167 7 N CA -0.205 52.904 53.050 0.098 0.000 0.898 7 N CB -0.072 38.450 38.487 0.058 0.000 1.176 7 N HN 0.177 nan 8.380 nan 0.000 0.507 8 W N 2.904 124.194 121.300 -0.016 0.000 2.216 8 W HA 0.070 4.730 4.660 0.001 0.000 0.326 8 W C 0.788 177.297 176.519 -0.015 0.000 1.319 8 W CA -0.537 56.799 57.345 -0.016 0.000 1.213 8 W CB 0.740 30.188 29.460 -0.020 0.000 1.171 8 W HN 0.160 nan 8.180 nan 0.000 0.557 9 D N 3.423 123.509 120.400 -0.524 0.000 2.336 9 D HA 0.131 4.771 4.640 0.000 0.000 0.228 9 D C 0.847 176.633 176.300 -0.856 0.000 1.120 9 D CA -0.184 53.497 54.000 -0.531 0.000 0.839 9 D CB -0.601 40.004 40.800 -0.325 0.000 0.932 9 D HN 0.353 nan 8.370 nan 0.000 0.509 10 G N 0.286 108.017 108.800 -1.782 0.000 2.651 10 G HA2 0.059 4.019 3.960 0.000 0.000 0.260 10 G HA3 0.059 4.019 3.960 0.000 0.000 0.260 10 G C 0.603 175.090 174.900 -0.688 0.000 1.216 10 G CA -0.524 43.550 45.100 -1.710 0.000 0.913 10 G HN 0.098 nan 8.290 nan 0.000 0.535 11 E N -1.121 118.882 120.200 -0.328 0.000 2.152 11 E HA 0.039 4.389 4.350 0.000 0.000 0.192 11 E C 0.821 177.420 176.600 -0.002 0.000 0.983 11 E CA 0.721 57.052 56.400 -0.114 0.000 0.818 11 E CB 0.151 29.826 29.700 -0.043 0.000 0.758 11 E HN 0.401 nan 8.360 nan 0.000 0.467 12 M N -0.239 119.442 119.600 0.134 0.000 2.449 12 M HA 0.170 4.650 4.480 0.000 0.000 0.291 12 M C -1.860 174.598 176.300 0.263 0.000 1.148 12 M CA -0.174 55.222 55.300 0.160 0.000 0.925 12 M CB 2.515 35.160 32.600 0.074 0.000 1.767 12 M HN -0.262 nan 8.290 nan 0.000 0.503 13 T N 3.038 117.696 114.554 0.173 0.000 2.824 13 T HA 0.702 5.052 4.350 0.000 0.000 0.282 13 T C -1.250 173.465 174.700 0.025 0.000 0.993 13 T CA -0.513 61.636 62.100 0.082 0.000 0.967 13 T CB 1.765 70.677 68.868 0.075 0.000 0.960 13 T HN 0.440 nan 8.240 nan 0.000 0.441 14 V N 3.892 123.797 119.914 -0.015 0.000 2.495 14 V HA 0.780 4.900 4.120 0.000 0.000 0.298 14 V C 0.196 176.299 176.094 0.015 0.000 1.031 14 V CA -0.743 61.554 62.300 -0.005 0.000 0.871 14 V CB 1.896 33.702 31.823 -0.028 0.000 0.988 14 V HN 1.127 nan 8.190 nan 0.000 0.432 15 T N 2.446 117.028 114.554 0.046 0.000 2.896 15 T HA 0.870 5.220 4.350 0.000 0.000 0.297 15 T C -0.781 173.996 174.700 0.127 0.000 1.108 15 T CA -0.945 61.214 62.100 0.099 0.000 1.004 15 T CB 2.668 71.590 68.868 0.089 0.000 1.159 15 T HN 0.727 nan 8.240 nan 0.000 0.499 16 R N 0.778 121.410 120.500 0.220 0.000 2.634 16 R HA 0.589 4.929 4.340 0.000 0.000 0.263 16 R C -2.227 174.284 176.300 0.351 0.000 1.060 16 R CA -0.906 55.312 56.100 0.198 0.000 0.898 16 R CB 2.026 32.342 30.300 0.028 0.000 1.253 16 R HN 0.766 nan 8.270 nan 0.000 0.461 17 F N 2.338 122.319 119.950 0.051 0.000 2.507 17 F HA 0.394 4.921 4.527 0.000 0.000 0.325 17 F C -1.149 174.627 175.800 -0.041 0.000 1.116 17 F CA -0.583 57.340 58.000 -0.128 0.000 0.930 17 F CB 1.828 40.688 39.000 -0.233 0.000 1.146 17 F HN 0.554 nan 8.300 nan 0.000 0.447 18 D N 5.225 125.120 120.400 -0.842 0.000 2.461 18 D HA 0.202 4.842 4.640 0.000 0.000 0.240 18 D C 0.597 176.288 176.300 -1.015 0.000 1.094 18 D CA -0.389 53.230 54.000 -0.634 0.000 0.868 18 D CB 1.629 42.322 40.800 -0.180 0.000 1.062 18 D HN 0.606 nan 8.370 nan 0.000 0.530 19 K N 3.284 123.138 120.400 -0.911 0.000 2.103 19 K HA -0.169 4.151 4.320 0.000 0.000 0.207 19 K C 1.853 178.303 176.600 -0.250 0.000 1.048 19 K CA 1.256 57.215 56.287 -0.547 0.000 0.930 19 K CB -0.015 32.417 32.500 -0.114 0.000 0.716 19 K HN 0.587 nan 8.250 nan 0.000 0.444 20 M N 0.282 119.763 119.600 -0.199 0.000 2.073 20 M HA -0.204 4.277 4.480 0.000 0.000 0.258 20 M C 1.767 178.018 176.300 -0.083 0.000 1.070 20 M CA 2.529 57.766 55.300 -0.104 0.000 1.103 20 M CB -0.244 32.307 32.600 -0.082 0.000 1.321 20 M HN 0.327 nan 8.290 nan 0.000 0.405 21 T N -3.758 110.732 114.554 -0.106 0.000 3.057 21 T HA 0.323 4.674 4.350 0.000 0.000 0.254 21 T C 1.423 176.094 174.700 -0.048 0.000 1.094 21 T CA 0.664 62.735 62.100 -0.048 0.000 1.088 21 T CB 0.110 68.970 68.868 -0.013 0.000 0.934 21 T HN 0.712 nan 8.240 nan 0.000 0.497 22 G N 1.362 110.083 108.800 -0.131 0.000 2.159 22 G HA2 -0.032 3.929 3.960 0.000 0.000 0.256 22 G HA3 -0.032 3.929 3.960 0.000 0.000 0.256 22 G C 0.242 175.159 174.900 0.029 0.000 0.977 22 G CA -0.049 45.048 45.100 -0.006 0.000 0.652 22 G HN 1.169 nan 8.290 nan 0.000 0.531 23 A N 0.429 123.178 122.820 -0.117 0.000 2.316 23 A HA 0.716 5.036 4.320 0.000 0.000 0.284 23 A C 0.102 177.543 177.584 -0.239 0.000 1.115 23 A CA -0.378 51.553 52.037 -0.178 0.000 0.812 23 A CB 0.491 19.267 19.000 -0.374 0.000 1.064 23 A HN 0.436 nan 8.150 nan 0.000 0.489 24 H N 0.327 119.313 119.070 -0.140 0.000 2.472 24 H HA 0.516 5.072 4.556 0.000 0.000 0.338 24 H C -1.518 173.593 175.328 -0.363 0.000 1.133 24 H CA 0.128 56.182 56.048 0.011 0.000 1.216 24 H CB 1.382 31.175 29.762 0.051 0.000 1.497 24 H HN 0.532 nan 8.280 nan 0.000 0.500 25 F N 1.328 121.345 119.950 0.112 0.000 2.507 25 F HA 0.390 4.917 4.527 0.000 0.000 0.325 25 F C -0.132 175.671 175.800 0.005 0.000 1.116 25 F CA -0.745 57.266 58.000 0.018 0.000 0.930 25 F CB 1.747 40.757 39.000 0.016 0.000 1.146 25 F HN 0.081 nan 8.300 nan 0.000 0.447 26 V N 4.683 124.641 119.914 0.074 0.000 2.686 26 V HA 0.525 4.645 4.120 0.000 0.000 0.306 26 V C -0.497 175.570 176.094 -0.045 0.000 1.065 26 V CA -0.771 61.520 62.300 -0.014 0.000 0.894 26 V CB 2.302 34.046 31.823 -0.132 0.000 1.004 26 V HN 0.569 nan 8.190 nan 0.000 0.424 27 I N 4.421 124.942 120.570 -0.082 0.000 2.466 27 I HA 0.573 4.743 4.170 0.000 0.000 0.289 27 I C -0.250 175.737 176.117 -0.216 0.000 1.026 27 I CA -0.599 60.583 61.300 -0.197 0.000 1.078 27 I CB 2.090 39.921 38.000 -0.282 0.000 1.249 27 I HN 0.435 nan 8.210 nan 0.000 0.429 28 R N 6.485 126.836 120.500 -0.249 0.000 2.393 28 R HA 0.616 4.956 4.340 0.000 0.000 0.315 28 R C -1.188 175.113 176.300 0.001 0.000 0.952 28 R CA -0.762 55.222 56.100 -0.192 0.000 0.842 28 R CB 1.931 31.883 30.300 -0.578 0.000 1.163 28 R HN 0.525 nan 8.270 nan 0.000 0.450 29 L N 3.468 124.799 121.223 0.180 0.000 2.283 29 L HA 0.180 4.520 4.340 0.000 0.000 0.281 29 L C 0.729 177.795 176.870 0.327 0.000 1.033 29 L CA -0.290 54.669 54.840 0.197 0.000 0.848 29 L CB 1.265 43.394 42.059 0.116 0.000 1.226 29 L HN 0.694 nan 8.230 nan 0.000 0.429 30 D N 1.558 122.165 120.400 0.345 0.000 2.097 30 D HA -0.111 4.529 4.640 0.000 0.000 0.197 30 D C 0.638 176.951 176.300 0.021 0.000 0.984 30 D CA 1.001 55.143 54.000 0.236 0.000 0.826 30 D CB 0.563 41.533 40.800 0.283 0.000 0.973 30 D HN 0.394 nan 8.370 nan 0.000 0.460 31 S N -2.396 113.340 115.700 0.060 0.000 2.543 31 S HA 0.416 4.886 4.470 0.000 0.000 0.271 31 S C -0.265 174.365 174.600 0.049 0.000 1.148 31 S CA -0.283 57.928 58.200 0.018 0.000 0.914 31 S CB 1.466 64.666 63.200 0.000 0.000 1.096 31 S HN 0.189 nan 8.310 nan 0.000 0.471 32 T N 1.337 115.909 114.554 0.031 0.000 3.252 32 T HA 0.208 4.558 4.350 0.000 0.000 0.286 32 T C 1.137 175.848 174.700 0.020 0.000 1.013 32 T CA -0.087 62.037 62.100 0.041 0.000 0.914 32 T CB 0.540 69.434 68.868 0.044 0.000 1.131 32 T HN 0.466 nan 8.240 nan 0.000 0.529 33 Q N 1.768 121.572 119.800 0.007 0.000 2.030 33 Q HA 0.093 4.433 4.340 0.000 0.000 0.204 33 Q C 1.731 177.732 176.000 0.001 0.000 0.986 33 Q CA 1.731 57.533 55.803 -0.002 0.000 0.843 33 Q CB -0.639 28.092 28.738 -0.011 0.000 0.904 33 Q HN 0.662 nan 8.270 nan 0.000 0.420 34 L N -0.695 120.531 121.223 0.005 0.000 2.599 34 L HA 0.308 4.648 4.340 0.000 0.000 0.230 34 L C 0.835 177.706 176.870 0.001 0.000 1.141 34 L CA 0.189 55.030 54.840 0.001 0.000 0.877 34 L CB -0.005 42.054 42.059 -0.000 0.000 1.009 34 L HN 0.397 nan 8.230 nan 0.000 0.447 35 G N -1.156 107.652 108.800 0.013 0.000 2.356 35 G HA2 0.053 4.013 3.960 0.000 0.000 0.288 35 G HA3 0.053 4.013 3.960 0.000 0.000 0.288 35 G C -3.116 171.814 174.900 0.050 0.000 1.302 35 G CA -1.042 44.068 45.100 0.016 0.000 0.887 35 G HN -0.323 nan 8.290 nan 0.000 0.521 36 P HA 0.431 nan 4.420 nan 0.000 0.267 36 P C 0.239 177.640 177.300 0.169 0.000 1.200 36 P CA 0.630 63.813 63.100 0.137 0.000 0.772 36 P CB 0.710 32.548 31.700 0.230 0.000 0.855 37 A N 2.294 125.243 122.820 0.215 0.000 2.425 37 A HA 0.554 4.874 4.320 0.000 0.000 0.249 37 A C 0.123 177.902 177.584 0.325 0.000 1.084 37 A CA 0.319 52.515 52.037 0.265 0.000 0.781 37 A CB -0.307 18.885 19.000 0.320 0.000 1.019 37 A HN 0.580 nan 8.150 nan 0.000 0.490 38 A N 0.954 123.950 122.820 0.294 0.000 2.515 38 A HA 0.945 5.265 4.320 0.000 0.000 0.298 38 A C -0.090 177.679 177.584 0.309 0.000 1.059 38 A CA 0.011 52.210 52.037 0.270 0.000 0.698 38 A CB 1.675 20.881 19.000 0.343 0.000 1.289 38 A HN 2.535 nan 8.150 nan 0.000 0.404 39 G N -0.532 108.455 108.800 0.312 0.000 2.377 39 G HA2 0.605 4.565 3.960 0.000 0.000 0.297 39 G HA3 0.605 4.565 3.960 0.000 0.000 0.297 39 G C -0.135 174.963 174.900 0.330 0.000 1.547 39 G CA 0.190 45.482 45.100 0.320 0.000 0.833 39 G HN 1.477 nan 8.290 nan 0.000 0.583 40 G N -0.842 108.121 108.800 0.273 0.000 2.653 40 G HA2 0.511 4.471 3.960 0.000 0.000 0.265 40 G HA3 0.511 4.471 3.960 0.000 0.000 0.265 40 G C -0.122 174.953 174.900 0.291 0.000 1.237 40 G CA 0.072 45.330 45.100 0.263 0.000 0.946 40 G HN 0.769 nan 8.290 nan 0.000 0.522 41 T N 0.257 114.974 114.554 0.272 0.000 2.770 41 T HA 0.398 4.748 4.350 0.000 0.000 0.297 41 T C 0.312 175.115 174.700 0.173 0.000 0.997 41 T CA -0.312 61.931 62.100 0.238 0.000 0.949 41 T CB 0.763 69.807 68.868 0.292 0.000 0.941 41 T HN 0.563 nan 8.240 nan 0.000 0.457 42 R N 2.437 123.018 120.500 0.135 0.000 2.312 42 R HA 0.698 5.038 4.340 0.000 0.000 0.311 42 R C -0.928 175.454 176.300 0.136 0.000 1.004 42 R CA -0.557 55.627 56.100 0.139 0.000 0.902 42 R CB 0.645 31.030 30.300 0.142 0.000 1.073 42 R HN 0.627 nan 8.270 nan 0.000 0.457 43 A N 3.259 126.176 122.820 0.162 0.000 2.311 43 A HA 0.799 5.119 4.320 0.000 0.000 0.306 43 A C -1.166 176.495 177.584 0.127 0.000 1.189 43 A CA -0.168 51.979 52.037 0.183 0.000 0.791 43 A CB 1.408 20.623 19.000 0.359 0.000 1.172 43 A HN 0.980 nan 8.150 nan 0.000 0.481 44 A N 2.085 124.981 122.820 0.126 0.000 2.564 44 A HA 0.716 5.036 4.320 0.000 0.000 0.291 44 A C -1.054 176.492 177.584 -0.064 0.000 1.102 44 A CA -0.560 51.458 52.037 -0.033 0.000 0.660 44 A CB 0.702 19.591 19.000 -0.185 0.000 1.283 44 A HN 0.750 nan 8.150 nan 0.000 0.430 45 Q N -0.340 119.336 119.800 -0.206 0.000 2.235 45 Q HA 0.594 4.934 4.340 0.000 0.000 0.250 45 Q C -1.833 173.954 176.000 -0.354 0.000 0.909 45 Q CA -0.033 55.690 55.803 -0.134 0.000 0.910 45 Q CB 1.276 29.953 28.738 -0.103 0.000 1.223 45 Q HN 0.594 nan 8.270 nan 0.000 0.432 46 Y N -0.519 119.769 120.300 -0.020 0.000 2.477 46 Y HA 0.122 4.672 4.550 0.000 0.000 0.347 46 Y C 1.000 176.882 175.900 -0.029 0.000 0.981 46 Y CA -0.584 57.499 58.100 -0.028 0.000 1.033 46 Y CB 2.116 40.549 38.460 -0.045 0.000 1.245 46 Y HN 0.691 nan 8.280 nan 0.000 0.455 47 S N 0.694 116.446 115.700 0.086 0.000 2.382 47 S HA -0.078 4.392 4.470 0.000 0.000 0.228 47 S C 0.113 174.736 174.600 0.038 0.000 1.027 47 S CA 0.894 59.120 58.200 0.044 0.000 0.991 47 S CB -0.094 63.119 63.200 0.022 0.000 0.823 47 S HN 0.681 nan 8.310 nan 0.000 0.469 48 Q N -0.721 119.108 119.800 0.047 0.000 2.421 48 Q HA 0.401 4.741 4.340 0.000 0.000 0.280 48 Q C 0.086 176.050 176.000 -0.061 0.000 1.085 48 Q CA -0.777 55.015 55.803 -0.018 0.000 0.807 48 Q CB 1.384 30.104 28.738 -0.030 0.000 1.405 48 Q HN -0.050 nan 8.270 nan 0.000 0.419 49 L N 1.152 122.281 121.223 -0.156 0.000 2.079 49 L HA -0.173 4.167 4.340 0.000 0.000 0.210 49 L C 1.991 178.740 176.870 -0.201 0.000 1.081 49 L CA 2.396 57.090 54.840 -0.244 0.000 0.752 49 L CB -1.180 40.673 42.059 -0.343 0.000 0.896 49 L HN 0.971 nan 8.230 nan 0.000 0.433 50 A N -0.536 122.201 122.820 -0.138 0.000 1.978 50 A HA -0.222 4.098 4.320 0.000 0.000 0.220 50 A C 1.875 179.389 177.584 -0.117 0.000 1.170 50 A CA 1.766 53.734 52.037 -0.114 0.000 0.636 50 A CB -0.402 18.555 19.000 -0.071 0.000 0.810 50 A HN 0.466 nan 8.150 nan 0.000 0.448 51 D N 0.176 120.525 120.400 -0.085 0.000 2.117 51 D HA -0.046 4.594 4.640 0.000 0.000 0.198 51 D C 2.248 178.421 176.300 -0.212 0.000 0.982 51 D CA 1.478 55.462 54.000 -0.027 0.000 0.828 51 D CB -0.429 40.465 40.800 0.157 0.000 0.967 51 D HN 0.446 nan 8.370 nan 0.000 0.464 52 A N 0.911 123.418 122.820 -0.521 0.000 1.898 52 A HA -0.090 4.231 4.320 0.000 0.000 0.216 52 A C 2.419 179.703 177.584 -0.500 0.000 1.181 52 A CA 0.777 52.243 52.037 -0.951 0.000 0.620 52 A CB -0.748 17.676 19.000 -0.960 0.000 0.819 52 A HN 0.153 nan 8.150 nan 0.000 0.442 53 L N -0.850 120.166 121.223 -0.346 0.000 2.046 53 L HA -0.157 4.183 4.340 0.000 0.000 0.208 53 L C 2.827 179.505 176.870 -0.320 0.000 1.077 53 L CA 1.746 56.403 54.840 -0.305 0.000 0.747 53 L CB -0.835 41.090 42.059 -0.224 0.000 0.896 53 L HN 0.337 nan 8.230 nan 0.000 0.432 54 T N -1.065 113.350 114.554 -0.230 0.000 2.652 54 T HA -0.246 4.104 4.350 0.000 0.000 0.267 54 T C 1.552 176.147 174.700 -0.175 0.000 1.039 54 T CA 1.831 63.827 62.100 -0.174 0.000 1.153 54 T CB -0.266 68.555 68.868 -0.079 0.000 0.863 54 T HN 0.308 nan 8.240 nan 0.000 0.428 55 D N 0.891 121.206 120.400 -0.142 0.000 2.117 55 D HA -0.019 4.621 4.640 0.000 0.000 0.197 55 D C 2.255 178.478 176.300 -0.128 0.000 0.987 55 D CA 1.229 55.188 54.000 -0.069 0.000 0.829 55 D CB -0.399 40.415 40.800 0.024 0.000 0.961 55 D HN 0.347 nan 8.370 nan 0.000 0.460 56 A N 0.036 122.717 122.820 -0.232 0.000 1.908 56 A HA -0.025 4.295 4.320 0.000 0.000 0.218 56 A C 2.369 179.734 177.584 -0.365 0.000 1.181 56 A CA 2.186 54.065 52.037 -0.262 0.000 0.627 56 A CB -1.187 17.626 19.000 -0.312 0.000 0.818 56 A HN 0.358 nan 8.150 nan 0.000 0.445 57 G N -0.604 107.831 108.800 -0.608 0.000 2.394 57 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 57 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 57 G C 1.674 176.485 174.900 -0.148 0.000 1.165 57 G CA 0.967 45.521 45.100 -0.909 0.000 0.784 57 G HN 0.566 nan 8.290 nan 0.000 0.535 58 K N -0.142 120.208 120.400 -0.082 0.000 2.097 58 K HA 0.104 4.424 4.320 0.000 0.000 0.205 58 K C 2.459 179.103 176.600 0.074 0.000 1.050 58 K CA 0.604 56.926 56.287 0.059 0.000 0.938 58 K CB -0.227 32.300 32.500 0.047 0.000 0.718 58 K HN 0.254 nan 8.250 nan 0.000 0.442 59 L N 0.368 121.615 121.223 0.040 0.000 2.056 59 L HA -0.141 4.199 4.340 0.000 0.000 0.207 59 L C 2.581 179.509 176.870 0.095 0.000 1.078 59 L CA 1.047 55.931 54.840 0.073 0.000 0.749 59 L CB -0.536 41.562 42.059 0.065 0.000 0.901 59 L HN 0.179 nan 8.230 nan 0.000 0.433 60 A N 0.366 123.239 122.820 0.087 0.000 1.902 60 A HA -0.130 4.190 4.320 0.000 0.000 0.217 60 A C 2.405 180.102 177.584 0.187 0.000 1.181 60 A CA 1.764 53.895 52.037 0.156 0.000 0.623 60 A CB -1.299 17.811 19.000 0.183 0.000 0.818 60 A HN 0.436 nan 8.150 nan 0.000 0.443 61 G N -0.575 108.356 108.800 0.217 0.000 2.422 61 G HA2 0.013 3.974 3.960 0.000 0.000 0.218 61 G HA3 0.013 3.974 3.960 0.000 0.000 0.218 61 G C 1.725 176.632 174.900 0.012 0.000 1.146 61 G CA 1.407 46.591 45.100 0.140 0.000 0.769 61 G HN 0.801 nan 8.290 nan 0.000 0.547 62 A N 0.547 123.385 122.820 0.030 0.000 1.933 62 A HA 0.018 4.338 4.320 0.000 0.000 0.218 62 A C 2.428 180.012 177.584 -0.001 0.000 1.175 62 A CA 1.885 53.911 52.037 -0.018 0.000 0.628 62 A CB -0.316 18.746 19.000 0.104 0.000 0.814 62 A HN 0.296 nan 8.150 nan 0.000 0.444 63 M N -0.443 119.198 119.600 0.069 0.000 2.117 63 M HA -0.102 4.379 4.480 0.000 0.000 0.262 63 M C 2.199 178.531 176.300 0.053 0.000 1.065 63 M CA 1.983 57.339 55.300 0.093 0.000 1.114 63 M CB -1.997 30.688 32.600 0.142 0.000 1.361 63 M HN 0.430 nan 8.290 nan 0.000 0.408 64 T N 1.581 116.153 114.554 0.029 0.000 2.684 64 T HA -0.112 4.238 4.350 0.000 0.000 0.267 64 T C 2.048 176.710 174.700 -0.064 0.000 1.036 64 T CA 1.194 63.294 62.100 -0.000 0.000 1.148 64 T CB -0.322 68.539 68.868 -0.010 0.000 0.863 64 T HN 0.303 nan 8.240 nan 0.000 0.436 65 L N 0.678 121.788 121.223 -0.188 0.000 2.093 65 L HA -0.068 4.272 4.340 0.000 0.000 0.208 65 L C 2.684 179.499 176.870 -0.092 0.000 1.085 65 L CA 1.289 55.920 54.840 -0.347 0.000 0.755 65 L CB -0.466 40.941 42.059 -1.087 0.000 0.904 65 L HN 0.228 nan 8.230 nan 0.000 0.435 66 K N 0.052 120.468 120.400 0.026 0.000 2.032 66 K HA -0.215 4.105 4.320 0.000 0.000 0.209 66 K C 2.248 178.919 176.600 0.118 0.000 1.048 66 K CA 1.466 57.874 56.287 0.201 0.000 0.927 66 K CB 0.028 32.641 32.500 0.187 0.000 0.712 66 K HN 0.123 nan 8.250 nan 0.000 0.441 67 M N 0.618 120.258 119.600 0.068 0.000 2.117 67 M HA -0.097 4.384 4.480 0.000 0.000 0.262 67 M C 2.470 178.792 176.300 0.038 0.000 1.065 67 M CA 1.627 56.954 55.300 0.044 0.000 1.114 67 M CB -1.197 31.423 32.600 0.032 0.000 1.361 67 M HN 0.314 nan 8.290 nan 0.000 0.408 68 A N -0.163 122.675 122.820 0.030 0.000 1.865 68 A HA -0.124 4.196 4.320 0.000 0.000 0.217 68 A C 2.436 180.049 177.584 0.049 0.000 1.191 68 A CA 2.063 54.115 52.037 0.026 0.000 0.623 68 A CB -1.213 17.790 19.000 0.004 0.000 0.826 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 V N 0.058 120.026 119.914 0.090 0.000 2.759 69 V HA -0.103 4.018 4.120 0.000 0.000 0.256 69 V C 1.974 178.106 176.094 0.064 0.000 1.080 69 V CA 2.234 64.594 62.300 0.100 0.000 1.101 69 V CB -0.197 31.745 31.823 0.200 0.000 0.698 69 V HN 0.520 nan 8.190 nan 0.000 0.477 70 S N 0.573 116.315 115.700 0.070 0.000 2.605 70 S HA 0.137 4.608 4.470 0.000 0.000 0.217 70 S C 0.739 175.377 174.600 0.064 0.000 0.958 70 S CA 0.080 58.316 58.200 0.061 0.000 0.919 70 S CB -0.226 63.014 63.200 0.068 0.000 0.780 70 S HN 0.727 nan 8.310 nan 0.000 0.507 71 N N 1.169 119.900 118.700 0.051 0.000 2.735 71 N HA -0.134 4.606 4.740 0.000 0.000 0.248 71 N C -0.940 174.597 175.510 0.045 0.000 1.083 71 N CA 0.539 53.621 53.050 0.053 0.000 0.703 71 N CB -1.610 36.919 38.487 0.070 0.000 1.005 71 N HN 0.435 nan 8.380 nan 0.000 0.550 72 L N 0.820 122.049 121.223 0.010 0.000 2.309 72 L HA 0.433 4.773 4.340 0.000 0.000 0.282 72 L C -1.523 175.314 176.870 -0.055 0.000 1.036 72 L CA -1.628 53.181 54.840 -0.052 0.000 0.806 72 L CB 1.485 43.501 42.059 -0.071 0.000 1.220 72 L HN -0.167 nan 8.230 nan 0.000 0.429 73 P HA 0.189 nan 4.420 nan 0.000 0.218 73 P C -0.911 176.352 177.300 -0.062 0.000 1.793 73 P CA 0.143 63.201 63.100 -0.069 0.000 0.941 73 P CB 0.211 31.859 31.700 -0.087 0.000 1.919 74 M N -0.227 119.353 119.600 -0.033 0.000 2.575 74 M HA 0.483 4.963 4.480 0.000 0.000 0.284 74 M C 0.558 176.876 176.300 0.031 0.000 1.253 74 M CA -0.573 54.727 55.300 -0.001 0.000 0.861 74 M CB 2.270 34.875 32.600 0.008 0.000 1.733 74 M HN -0.024 nan 8.290 nan 0.000 0.462 75 G N -0.092 108.746 108.800 0.063 0.000 2.537 75 G HA2 0.706 4.667 3.960 0.000 0.000 0.297 75 G HA3 0.706 4.667 3.960 0.000 0.000 0.297 75 G C -0.444 174.525 174.900 0.115 0.000 1.310 75 G CA -0.507 44.638 45.100 0.076 0.000 1.027 75 G HN 0.800 nan 8.290 nan 0.000 0.505 76 G N -1.682 107.193 108.800 0.124 0.000 2.461 76 G HA2 0.691 4.651 3.960 0.000 0.000 0.323 76 G HA3 0.691 4.651 3.960 0.000 0.000 0.323 76 G C -0.362 174.667 174.900 0.215 0.000 1.229 76 G CA 0.118 45.313 45.100 0.158 0.000 0.941 76 G HN 1.079 nan 8.290 nan 0.000 0.477 77 G N -0.044 108.922 108.800 0.277 0.000 2.684 77 G HA2 0.674 4.635 3.960 0.000 0.000 0.290 77 G HA3 0.674 4.635 3.960 0.000 0.000 0.290 77 G C -1.722 173.356 174.900 0.297 0.000 1.425 77 G CA -0.775 44.500 45.100 0.291 0.000 0.822 77 G HN 0.695 nan 8.290 nan 0.000 0.482 78 K N -0.748 119.735 120.400 0.139 0.000 2.562 78 K HA 0.674 4.995 4.320 0.000 0.000 0.267 78 K C -1.074 175.539 176.600 0.022 0.000 0.938 78 K CA -0.431 55.949 56.287 0.155 0.000 0.840 78 K CB 2.058 34.613 32.500 0.091 0.000 1.390 78 K HN 0.578 nan 8.250 nan 0.000 0.428 79 S N 0.991 116.773 115.700 0.136 0.000 2.503 79 S HA 0.712 5.182 4.470 0.000 0.000 0.301 79 S C -1.374 173.234 174.600 0.013 0.000 1.087 79 S CA -0.754 57.489 58.200 0.072 0.000 1.042 79 S CB 1.708 65.070 63.200 0.270 0.000 1.043 79 S HN 0.281 nan 8.310 nan 0.000 0.489 80 V N 3.713 123.584 119.914 -0.071 0.000 2.525 80 V HA 0.470 4.590 4.120 0.000 0.000 0.299 80 V C -0.816 175.190 176.094 -0.146 0.000 1.034 80 V CA -0.512 61.737 62.300 -0.085 0.000 0.863 80 V CB 1.545 33.266 31.823 -0.171 0.000 0.999 80 V HN 0.800 nan 8.190 nan 0.000 0.423 81 I N 4.194 124.686 120.570 -0.130 0.000 2.330 81 I HA 0.585 4.755 4.170 0.000 0.000 0.289 81 I C 0.591 176.664 176.117 -0.074 0.000 1.001 81 I CA -0.451 60.697 61.300 -0.254 0.000 1.193 81 I CB 1.670 39.479 38.000 -0.318 0.000 1.345 81 I HN 0.682 nan 8.210 nan 0.000 0.461 82 A N 8.374 131.139 122.820 -0.091 0.000 2.316 82 A HA 0.584 4.904 4.320 0.000 0.000 0.311 82 A C -0.142 177.478 177.584 0.060 0.000 1.339 82 A CA -0.389 51.719 52.037 0.117 0.000 0.960 82 A CB 0.011 19.058 19.000 0.077 0.000 1.152 82 A HN 0.697 nan 8.150 nan 0.000 0.547 83 L N 4.128 125.405 121.223 0.090 0.000 2.418 83 L HA 0.311 4.651 4.340 0.000 0.000 0.265 83 L C -1.051 175.857 176.870 0.063 0.000 1.143 83 L CA -1.616 53.254 54.840 0.051 0.000 0.809 83 L CB 1.059 43.153 42.059 0.058 0.000 1.124 83 L HN 0.532 nan 8.230 nan 0.000 0.456 84 P HA 0.120 nan 4.420 nan 0.000 0.249 84 P C -0.255 177.060 177.300 0.025 0.000 1.229 84 P CA 0.485 63.621 63.100 0.060 0.000 0.788 84 P CB 0.645 32.381 31.700 0.059 0.000 1.072 85 A N -0.844 121.973 122.820 -0.004 0.000 2.515 85 A HA 0.607 4.927 4.320 0.000 0.000 0.292 85 A C -3.205 174.312 177.584 -0.111 0.000 1.065 85 A CA -1.364 50.642 52.037 -0.052 0.000 0.641 85 A CB 0.170 19.134 19.000 -0.061 0.000 1.306 85 A HN -0.277 nan 8.150 nan 0.000 0.441 86 P HA 0.255 nan 4.420 nan 0.000 0.268 86 P C 0.710 177.766 177.300 -0.407 0.000 1.205 86 P CA -0.078 62.831 63.100 -0.318 0.000 0.771 86 P CB 0.730 32.122 31.700 -0.513 0.000 0.858 87 R N 4.135 124.474 120.500 -0.269 0.000 2.134 87 R HA -0.261 4.079 4.340 0.000 0.000 0.248 87 R C 1.938 178.043 176.300 -0.325 0.000 1.143 87 R CA 2.620 58.553 56.100 -0.278 0.000 0.957 87 R CB -1.642 28.513 30.300 -0.242 0.000 0.867 87 R HN 0.703 nan 8.270 nan 0.000 0.441 88 H N -2.194 116.786 119.070 -0.151 0.000 2.491 88 H HA 0.185 4.741 4.556 0.000 0.000 0.290 88 H C 1.284 176.558 175.328 -0.091 0.000 1.050 88 H CA 1.441 57.411 56.048 -0.131 0.000 1.309 88 H CB -0.268 29.436 29.762 -0.097 0.000 1.392 88 H HN 0.097 nan 8.280 nan 0.000 0.554 89 S N 0.701 116.046 115.700 -0.592 0.000 2.575 89 S HA 0.198 4.669 4.470 0.000 0.000 0.215 89 S C 0.449 174.970 174.600 -0.132 0.000 0.966 89 S CA -0.310 57.737 58.200 -0.255 0.000 0.911 89 S CB 0.101 63.108 63.200 -0.322 0.000 0.780 89 S HN 0.271 nan 8.310 nan 0.000 0.514 90 I N 4.076 124.565 120.570 -0.135 0.000 2.441 90 I HA 0.154 4.324 4.170 0.000 0.000 0.287 90 I C 0.238 176.363 176.117 0.013 0.000 1.049 90 I CA -0.833 60.451 61.300 -0.027 0.000 1.381 90 I CB 0.082 38.106 38.000 0.040 0.000 1.409 90 I HN 0.207 nan 8.210 nan 0.000 0.523 91 D N 7.659 128.088 120.400 0.048 0.000 2.357 91 D HA 0.169 4.809 4.640 0.000 0.000 0.242 91 D C -2.091 174.275 176.300 0.110 0.000 1.153 91 D CA -1.592 52.443 54.000 0.058 0.000 0.918 91 D CB 0.433 41.260 40.800 0.045 0.000 1.181 91 D HN 0.182 nan 8.370 nan 0.000 0.435 92 P HA -0.225 nan 4.420 nan 0.000 0.216 92 P C 1.390 178.783 177.300 0.154 0.000 1.153 92 P CA 2.108 65.293 63.100 0.141 0.000 0.858 92 P CB -0.154 31.602 31.700 0.093 0.000 0.789 93 S N -2.075 113.685 115.700 0.101 0.000 2.383 93 S HA -0.114 4.357 4.470 0.000 0.000 0.227 93 S C 1.942 176.591 174.600 0.082 0.000 1.026 93 S CA 1.761 60.007 58.200 0.076 0.000 0.981 93 S CB -1.889 61.339 63.200 0.047 0.000 0.818 93 S HN 0.094 nan 8.310 nan 0.000 0.472 94 T N 1.110 115.727 114.554 0.105 0.000 2.737 94 T HA -0.079 4.271 4.350 0.000 0.000 0.265 94 T C 1.319 176.115 174.700 0.159 0.000 1.038 94 T CA 1.198 63.364 62.100 0.109 0.000 1.144 94 T CB -0.548 68.384 68.868 0.106 0.000 0.866 94 T HN 0.629 nan 8.240 nan 0.000 0.434 95 W N 1.903 123.214 121.300 0.018 0.000 2.335 95 W HA -0.173 4.487 4.660 0.000 0.000 0.311 95 W C 2.540 179.086 176.519 0.046 0.000 1.213 95 W CA 1.248 58.610 57.345 0.029 0.000 1.274 95 W CB -0.390 29.084 29.460 0.023 0.000 1.148 95 W HN 0.300 nan 8.180 nan 0.000 0.498 96 A N 0.902 123.750 122.820 0.047 0.000 1.908 96 A HA -0.261 4.059 4.320 0.000 0.000 0.218 96 A C 2.069 179.593 177.584 -0.100 0.000 1.181 96 A CA 2.026 54.031 52.037 -0.054 0.000 0.627 96 A CB -1.105 17.912 19.000 0.027 0.000 0.818 96 A HN 0.422 nan 8.150 nan 0.000 0.445 97 R N -0.375 120.097 120.500 -0.047 0.000 2.075 97 R HA -0.050 4.290 4.340 0.000 0.000 0.232 97 R C 1.949 178.216 176.300 -0.055 0.000 1.126 97 R CA 1.542 57.614 56.100 -0.048 0.000 0.963 97 R CB -0.389 29.899 30.300 -0.021 0.000 0.858 97 R HN 0.540 nan 8.270 nan 0.000 0.435 98 I N 0.971 121.507 120.570 -0.057 0.000 2.163 98 I HA -0.333 3.838 4.170 0.000 0.000 0.243 98 I C 2.138 178.237 176.117 -0.029 0.000 1.085 98 I CA 1.331 62.650 61.300 0.031 0.000 1.347 98 I CB -0.171 37.758 38.000 -0.118 0.000 1.044 98 I HN 0.253 nan 8.210 nan 0.000 0.408 99 L N -0.013 121.030 121.223 -0.301 0.000 2.093 99 L HA -0.201 4.139 4.340 0.000 0.000 0.208 99 L C 2.731 179.541 176.870 -0.100 0.000 1.085 99 L CA 1.148 55.855 54.840 -0.223 0.000 0.755 99 L CB -0.637 41.219 42.059 -0.339 0.000 0.904 99 L HN 0.232 nan 8.230 nan 0.000 0.435 100 R N 0.913 121.342 120.500 -0.118 0.000 2.091 100 R HA -0.182 4.158 4.340 0.000 0.000 0.238 100 R C 2.281 178.495 176.300 -0.143 0.000 1.136 100 R CA 1.627 57.659 56.100 -0.112 0.000 0.959 100 R CB -0.243 29.997 30.300 -0.100 0.000 0.856 100 R HN 0.286 nan 8.270 nan 0.000 0.437 101 I N -0.295 120.164 120.570 -0.185 0.000 2.252 101 I HA -0.259 3.911 4.170 0.000 0.000 0.245 101 I C 2.446 178.323 176.117 -0.400 0.000 1.102 101 I CA 1.420 62.495 61.300 -0.374 0.000 1.385 101 I CB -0.432 37.217 38.000 -0.586 0.000 1.064 101 I HN 0.336 nan 8.210 nan 0.000 0.414 102 H N 1.440 120.312 119.070 -0.329 0.000 2.321 102 H HA -0.136 4.421 4.556 0.000 0.000 0.300 102 H C 2.142 177.415 175.328 -0.091 0.000 1.087 102 H CA 1.752 57.731 56.048 -0.115 0.000 1.319 102 H CB -0.192 29.644 29.762 0.123 0.000 1.379 102 H HN 0.278 nan 8.280 nan 0.000 0.501 103 A N 0.752 123.458 122.820 -0.191 0.000 1.940 103 A HA -0.210 4.110 4.320 0.000 0.000 0.219 103 A C 2.298 179.770 177.584 -0.186 0.000 1.176 103 A CA 1.909 53.808 52.037 -0.229 0.000 0.631 103 A CB -0.513 18.390 19.000 -0.161 0.000 0.814 103 A HN 0.701 nan 8.150 nan 0.000 0.446 104 E N -0.110 119.988 120.200 -0.170 0.000 2.077 104 E HA -0.180 4.171 4.350 0.000 0.000 0.193 104 E C 1.775 178.296 176.600 -0.132 0.000 0.989 104 E CA 1.108 57.421 56.400 -0.144 0.000 0.800 104 E CB -0.224 29.382 29.700 -0.156 0.000 0.746 104 E HN 0.577 nan 8.360 nan 0.000 0.452 105 N N 1.032 119.638 118.700 -0.157 0.000 2.084 105 N HA -0.134 4.606 4.740 0.000 0.000 0.190 105 N C 1.921 177.382 175.510 -0.081 0.000 1.030 105 N CA 0.983 53.966 53.050 -0.111 0.000 0.849 105 N CB -0.270 38.171 38.487 -0.075 0.000 1.012 105 N HN 0.178 nan 8.380 nan 0.000 0.423 106 I N 0.794 121.297 120.570 -0.112 0.000 2.226 106 I HA -0.248 3.922 4.170 0.000 0.000 0.245 106 I C 1.842 177.947 176.117 -0.019 0.000 1.100 106 I CA 1.208 62.483 61.300 -0.042 0.000 1.374 106 I CB -0.239 37.685 38.000 -0.125 0.000 1.057 106 I HN 0.033 nan 8.210 nan 0.000 0.413 107 D N 0.992 121.382 120.400 -0.017 0.000 2.144 107 D HA -0.183 4.458 4.640 0.000 0.000 0.199 107 D C 2.138 178.447 176.300 0.016 0.000 0.984 107 D CA 1.224 55.261 54.000 0.062 0.000 0.834 107 D CB 0.078 40.874 40.800 -0.007 0.000 0.955 107 D HN 0.132 nan 8.370 nan 0.000 0.465 108 K N -0.385 119.994 120.400 -0.035 0.000 2.209 108 K HA -0.058 4.262 4.320 0.000 0.000 0.204 108 K C 1.850 178.409 176.600 -0.068 0.000 1.048 108 K CA 0.502 56.762 56.287 -0.045 0.000 0.940 108 K CB -0.018 32.452 32.500 -0.050 0.000 0.729 108 K HN 0.298 nan 8.250 nan 0.000 0.451 109 L N 0.956 122.121 121.223 -0.096 0.000 2.552 109 L HA -0.030 4.310 4.340 0.000 0.000 0.227 109 L C 0.307 177.016 176.870 -0.269 0.000 1.146 109 L CA 0.071 54.829 54.840 -0.136 0.000 0.858 109 L CB -0.356 41.649 42.059 -0.090 0.000 0.969 109 L HN 0.053 nan 8.230 nan 0.000 0.451 110 S N 0.512 116.010 115.700 -0.337 0.000 3.491 110 S HA -0.231 4.239 4.470 0.000 0.000 0.371 110 S C 1.263 175.323 174.600 -0.901 0.000 0.980 110 S CA 0.609 58.531 58.200 -0.464 0.000 1.204 110 S CB -1.867 61.244 63.200 -0.148 0.000 0.915 110 S HN 0.855 nan 8.310 nan 0.000 0.482 111 G N 0.668 108.449 108.800 -1.700 0.000 2.176 111 G HA2 -0.290 3.670 3.960 0.000 0.000 0.232 111 G HA3 -0.290 3.670 3.960 0.000 0.000 0.232 111 G C 0.511 175.174 174.900 -0.394 0.000 0.986 111 G CA 0.204 44.568 45.100 -1.227 0.000 0.643 111 G HN 0.562 nan 8.290 nan 0.000 0.522 112 N N -0.680 117.833 118.700 -0.311 0.000 2.463 112 N HA 0.113 4.854 4.740 0.000 0.000 0.181 112 N C 0.107 175.667 175.510 0.083 0.000 1.078 112 N CA 0.778 53.795 53.050 -0.056 0.000 0.902 112 N CB 0.320 38.783 38.487 -0.040 0.000 0.970 112 N HN 0.674 nan 8.380 nan 0.000 0.451 113 Y N -0.546 119.645 120.300 -0.182 0.000 2.421 113 Y HA 0.352 4.902 4.550 0.000 0.000 0.339 113 Y C -1.824 173.961 175.900 -0.192 0.000 0.996 113 Y CA -1.159 56.899 58.100 -0.069 0.000 1.046 113 Y CB 0.968 39.387 38.460 -0.069 0.000 1.226 113 Y HN -0.186 nan 8.280 nan 0.000 0.445 114 W N 5.093 125.897 121.300 -0.826 0.000 2.532 114 W HA 0.555 5.215 4.660 0.000 0.000 0.321 114 W C -0.021 175.885 176.519 -1.021 0.000 1.037 114 W CA -0.591 56.255 57.345 -0.832 0.000 1.220 114 W CB 2.091 31.049 29.460 -0.838 0.000 1.361 114 W HN 0.508 nan 8.180 nan 0.000 0.468 115 T N 1.170 115.340 114.554 -0.640 0.000 2.884 115 T HA 0.870 5.221 4.350 0.000 0.000 0.277 115 T C 0.068 174.796 174.700 0.047 0.000 0.976 115 T CA -0.041 61.896 62.100 -0.271 0.000 0.956 115 T CB 0.853 69.704 68.868 -0.028 0.000 1.113 115 T HN 0.639 nan 8.240 nan 0.000 0.554 116 G N 0.883 109.791 108.800 0.180 0.000 2.548 116 G HA2 0.603 4.563 3.960 0.000 0.000 0.301 116 G HA3 0.603 4.563 3.960 0.000 0.000 0.301 116 G C -3.265 171.769 174.900 0.224 0.000 1.349 116 G CA -0.938 44.306 45.100 0.241 0.000 0.792 116 G HN 0.556 nan 8.290 nan 0.000 0.481 117 P HA 0.511 nan 4.420 nan 0.000 0.279 117 P C -0.797 176.610 177.300 0.178 0.000 1.252 117 P CA 0.109 63.324 63.100 0.190 0.000 0.811 117 P CB 2.235 34.035 31.700 0.167 0.000 1.035 118 D N -0.498 120.003 120.400 0.168 0.000 3.557 118 D HA 0.201 4.841 4.640 0.000 0.000 0.331 118 D C -0.998 175.379 176.300 0.128 0.000 1.442 118 D CA -0.514 53.574 54.000 0.147 0.000 0.971 118 D CB 0.774 41.667 40.800 0.156 0.000 1.423 118 D HN -0.041 nan 8.370 nan 0.000 0.604 119 V N 2.707 122.689 119.914 0.114 0.000 2.509 119 V HA 0.117 4.237 4.120 0.000 0.000 0.297 119 V C 0.154 176.306 176.094 0.098 0.000 1.014 119 V CA 0.562 62.916 62.300 0.090 0.000 1.127 119 V CB 0.132 32.000 31.823 0.075 0.000 0.925 119 V HN 0.683 nan 8.190 nan 0.000 0.480 120 N N 1.710 120.451 118.700 0.068 0.000 2.878 120 N HA -0.152 4.589 4.740 0.000 0.000 0.247 120 N C 0.328 175.906 175.510 0.114 0.000 1.021 120 N CA 1.500 54.575 53.050 0.042 0.000 0.873 120 N CB -1.114 37.377 38.487 0.007 0.000 1.128 120 N HN 1.005 nan 8.380 nan 0.000 0.571 121 T N -1.935 112.722 114.554 0.172 0.000 2.900 121 T HA 0.709 5.060 4.350 0.000 0.000 0.295 121 T C -0.046 174.765 174.700 0.185 0.000 1.044 121 T CA -0.736 61.518 62.100 0.257 0.000 0.995 121 T CB 2.902 71.951 68.868 0.303 0.000 1.072 121 T HN 0.271 nan 8.240 nan 0.000 0.473 122 N N -0.178 118.638 118.700 0.194 0.000 3.229 122 N HA 0.415 5.155 4.740 0.000 0.000 0.315 122 N C 1.169 176.770 175.510 0.151 0.000 1.520 122 N CA -0.341 52.797 53.050 0.146 0.000 0.769 122 N CB 0.616 39.169 38.487 0.109 0.000 1.766 122 N HN 0.586 nan 8.380 nan 0.000 0.618 123 S N -1.636 114.139 115.700 0.126 0.000 2.402 123 S HA -0.031 4.439 4.470 0.000 0.000 0.229 123 S C 1.799 176.469 174.600 0.116 0.000 1.021 123 S CA 0.831 59.104 58.200 0.123 0.000 0.974 123 S CB -0.995 62.272 63.200 0.112 0.000 0.800 123 S HN 0.772 nan 8.310 nan 0.000 0.484 124 A N 2.417 125.306 122.820 0.116 0.000 1.933 124 A HA -0.095 4.225 4.320 0.000 0.000 0.218 124 A C 1.942 179.611 177.584 0.142 0.000 1.175 124 A CA 1.613 53.718 52.037 0.114 0.000 0.628 124 A CB -0.797 18.268 19.000 0.109 0.000 0.814 124 A HN 0.513 nan 8.150 nan 0.000 0.444 125 D N -0.332 120.184 120.400 0.192 0.000 2.144 125 D HA -0.131 4.509 4.640 0.000 0.000 0.199 125 D C 1.958 178.342 176.300 0.140 0.000 0.984 125 D CA 1.115 55.248 54.000 0.223 0.000 0.834 125 D CB -0.303 40.700 40.800 0.339 0.000 0.955 125 D HN 0.290 nan 8.370 nan 0.000 0.465 126 M N 0.853 120.533 119.600 0.134 0.000 2.117 126 M HA -0.110 4.370 4.480 0.000 0.000 0.262 126 M C 1.448 177.784 176.300 0.060 0.000 1.065 126 M CA 1.120 56.481 55.300 0.101 0.000 1.114 126 M CB -0.856 31.817 32.600 0.123 0.000 1.361 126 M HN -0.067 nan 8.290 nan 0.000 0.408 127 D N 0.141 120.582 120.400 0.068 0.000 2.117 127 D HA -0.107 4.534 4.640 0.000 0.000 0.197 127 D C 1.986 178.298 176.300 0.021 0.000 0.987 127 D CA 1.564 55.589 54.000 0.043 0.000 0.829 127 D CB -0.392 40.439 40.800 0.051 0.000 0.961 127 D HN 0.310 nan 8.370 nan 0.000 0.460 128 T N 1.129 115.705 114.554 0.036 0.000 2.746 128 T HA -0.067 4.284 4.350 0.000 0.000 0.267 128 T C 2.218 176.903 174.700 -0.025 0.000 1.039 128 T CA 0.535 62.642 62.100 0.011 0.000 1.142 128 T CB -0.284 68.600 68.868 0.026 0.000 0.866 128 T HN 0.124 nan 8.240 nan 0.000 0.444 129 L N 1.443 122.653 121.223 -0.022 0.000 2.042 129 L HA -0.116 4.224 4.340 0.000 0.000 0.210 129 L C 2.620 179.432 176.870 -0.096 0.000 1.076 129 L CA 1.170 55.973 54.840 -0.062 0.000 0.749 129 L CB -0.622 41.407 42.059 -0.050 0.000 0.893 129 L HN 0.375 nan 8.230 nan 0.000 0.432 130 N N -0.020 118.635 118.700 -0.075 0.000 2.520 130 N HA -0.179 4.562 4.740 0.000 0.000 0.185 130 N C 0.908 176.359 175.510 -0.098 0.000 1.068 130 N CA 0.709 53.697 53.050 -0.103 0.000 0.911 130 N CB 0.087 38.534 38.487 -0.067 0.000 0.961 130 N HN 0.346 nan 8.380 nan 0.000 0.446 131 D N -0.631 119.726 120.400 -0.072 0.000 2.312 131 D HA -0.037 4.603 4.640 0.000 0.000 0.211 131 D C 0.995 177.242 176.300 -0.088 0.000 0.964 131 D CA 0.986 54.946 54.000 -0.067 0.000 0.877 131 D CB 0.251 41.023 40.800 -0.046 0.000 0.924 131 D HN 0.290 nan 8.370 nan 0.000 0.515 132 T N -1.593 112.895 114.554 -0.110 0.000 2.987 132 T HA 0.061 4.411 4.350 0.000 0.000 0.248 132 T C 0.833 175.434 174.700 -0.165 0.000 0.997 132 T CA 0.133 62.160 62.100 -0.122 0.000 1.013 132 T CB 1.291 70.090 68.868 -0.116 0.000 1.077 132 T HN -0.020 nan 8.240 nan 0.000 0.483 133 T N 0.782 115.210 114.554 -0.211 0.000 2.900 133 T HA 0.337 4.687 4.350 0.000 0.000 0.295 133 T C 0.384 174.796 174.700 -0.480 0.000 1.044 133 T CA -0.586 61.325 62.100 -0.316 0.000 0.995 133 T CB 2.289 71.010 68.868 -0.246 0.000 1.072 133 T HN 0.164 nan 8.240 nan 0.000 0.473 134 E N 2.580 122.286 120.200 -0.824 0.000 2.208 134 E HA 0.014 4.364 4.350 0.000 0.000 0.193 134 E C -0.172 175.753 176.600 -1.124 0.000 0.988 134 E CA 0.742 56.582 56.400 -0.933 0.000 0.828 134 E CB -0.035 28.895 29.700 -1.284 0.000 0.763 134 E HN 0.730 nan 8.360 nan 0.000 0.478 135 F N 1.721 121.154 119.950 -0.862 0.000 2.666 135 F HA 0.206 4.733 4.527 0.000 0.000 0.362 135 F C -0.653 174.548 175.800 -0.998 0.000 1.190 135 F CA -0.575 56.449 58.000 -1.627 0.000 1.328 135 F CB 0.340 38.377 39.000 -1.605 0.000 1.682 135 F HN -0.244 nan 8.300 nan 0.000 0.623 136 V N 1.551 121.194 119.914 -0.451 0.000 2.623 136 V HA 0.387 4.507 4.120 0.000 0.000 0.304 136 V C -0.358 175.770 176.094 0.057 0.000 1.054 136 V CA -0.957 61.243 62.300 -0.166 0.000 0.882 136 V CB 1.648 33.407 31.823 -0.107 0.000 1.002 136 V HN 0.095 nan 8.190 nan 0.000 0.424 137 F N 1.545 121.630 119.950 0.225 0.000 2.450 137 F HA 0.782 5.309 4.527 -0.000 0.000 0.328 137 F C 1.355 177.231 175.800 0.126 0.000 1.068 137 F CA -0.214 57.888 58.000 0.170 0.000 1.007 137 F CB 1.452 40.528 39.000 0.128 0.000 1.251 137 F HN 0.752 nan 8.300 nan 0.000 0.492 138 G N 1.130 110.129 108.800 0.333 0.000 2.143 138 G HA2 -0.272 3.688 3.960 0.000 0.000 0.249 138 G HA3 -0.272 3.688 3.960 0.000 0.000 0.249 138 G C 0.436 175.445 174.900 0.182 0.000 0.981 138 G CA -0.358 44.884 45.100 0.237 0.000 0.665 138 G HN 0.598 nan 8.290 nan 0.000 0.528 139 R N 0.790 121.389 120.500 0.164 0.000 2.827 139 R HA 0.439 4.779 4.340 0.000 0.000 0.269 139 R C 1.500 177.867 176.300 0.111 0.000 1.048 139 R CA 0.449 56.620 56.100 0.119 0.000 1.173 139 R CB 0.281 30.638 30.300 0.095 0.000 1.070 139 R HN 0.590 nan 8.270 nan 0.000 0.498 140 S N 0.776 116.530 115.700 0.090 0.000 2.584 140 S HA 0.016 4.486 4.470 0.000 0.000 0.270 140 S C 1.523 176.169 174.600 0.076 0.000 1.346 140 S CA -0.621 57.629 58.200 0.083 0.000 1.018 140 S CB 0.473 63.714 63.200 0.067 0.000 0.899 140 S HN 0.550 nan 8.310 nan 0.000 0.542 141 L N 0.651 121.918 121.223 0.073 0.000 2.079 141 L HA -0.158 4.182 4.340 0.000 0.000 0.210 141 L C 2.617 179.517 176.870 0.049 0.000 1.081 141 L CA 1.619 56.497 54.840 0.063 0.000 0.752 141 L CB -0.795 41.300 42.059 0.060 0.000 0.896 141 L HN 0.681 nan 8.230 nan 0.000 0.433 142 E N -0.200 120.027 120.200 0.045 0.000 2.118 142 E HA -0.169 4.182 4.350 0.000 0.000 0.195 142 E C 2.028 178.647 176.600 0.033 0.000 0.992 142 E CA 0.927 57.348 56.400 0.035 0.000 0.804 142 E CB -0.100 29.619 29.700 0.032 0.000 0.741 142 E HN 0.207 nan 8.360 nan 0.000 0.458 143 R N -0.865 119.659 120.500 0.039 0.000 2.317 143 R HA 0.197 4.537 4.340 0.000 0.000 0.208 143 R C 0.834 177.158 176.300 0.038 0.000 0.914 143 R CA 0.732 56.853 56.100 0.035 0.000 1.060 143 R CB 0.631 30.953 30.300 0.037 0.000 1.015 143 R HN 0.347 nan 8.270 nan 0.000 0.498 144 G N -0.500 108.327 108.800 0.044 0.000 2.184 144 G HA2 -0.200 3.760 3.960 0.000 0.000 0.206 144 G HA3 -0.200 3.760 3.960 0.000 0.000 0.206 144 G C 0.432 175.370 174.900 0.063 0.000 0.995 144 G CA -0.135 44.993 45.100 0.046 0.000 0.651 144 G HN 0.583 nan 8.290 nan 0.000 0.511 145 G N -1.018 107.829 108.800 0.078 0.000 2.671 145 G HA2 0.729 4.689 3.960 0.000 0.000 0.275 145 G HA3 0.729 4.689 3.960 0.000 0.000 0.275 145 G C 1.042 175.990 174.900 0.080 0.000 1.368 145 G CA 0.507 45.667 45.100 0.099 0.000 1.044 145 G HN 1.221 nan 8.290 nan 0.000 0.543 146 A N -1.682 121.190 122.820 0.086 0.000 2.275 146 A HA 0.555 4.875 4.320 0.000 0.000 0.212 146 A C 1.584 179.311 177.584 0.240 0.000 1.201 146 A CA 1.360 53.450 52.037 0.088 0.000 0.843 146 A CB -0.969 17.968 19.000 -0.106 0.000 0.873 146 A HN 2.464 nan 8.150 nan 0.000 0.492 147 G N -0.355 108.562 108.800 0.195 0.000 2.562 147 G HA2 -0.162 3.798 3.960 0.000 0.000 0.250 147 G HA3 -0.162 3.798 3.960 0.000 0.000 0.250 147 G C 0.363 175.383 174.900 0.199 0.000 1.269 147 G CA 0.049 45.256 45.100 0.178 0.000 0.919 147 G HN 1.350 nan 8.290 nan 0.000 0.574 148 S N -0.084 115.689 115.700 0.121 0.000 2.549 148 S HA 0.433 4.904 4.470 0.000 0.000 0.286 148 S C 1.557 176.081 174.600 -0.128 0.000 1.314 148 S CA 0.971 59.199 58.200 0.046 0.000 1.062 148 S CB 0.485 63.707 63.200 0.037 0.000 0.865 148 S HN 2.131 nan 8.310 nan 0.000 0.498 149 S N 3.789 119.415 115.700 -0.123 0.000 2.578 149 S HA 0.332 4.802 4.470 0.000 0.000 0.231 149 S C 1.641 176.155 174.600 -0.143 0.000 0.994 149 S CA 0.108 58.094 58.200 -0.356 0.000 0.956 149 S CB 0.086 63.262 63.200 -0.039 0.000 0.870 149 S HN 0.846 nan 8.310 nan 0.000 0.494 150 A N 2.001 124.799 122.820 -0.037 0.000 1.883 150 A HA -0.011 4.309 4.320 0.000 0.000 0.217 150 A C 1.775 179.378 177.584 0.031 0.000 1.186 150 A CA 1.604 53.651 52.037 0.017 0.000 0.624 150 A CB -1.145 17.884 19.000 0.049 0.000 0.822 150 A HN 0.629 nan 8.150 nan 0.000 0.444 151 F N 1.132 121.039 119.950 -0.072 0.000 2.102 151 F HA -0.183 4.344 4.527 0.000 0.000 0.298 151 F C 2.549 178.316 175.800 -0.054 0.000 1.105 151 F CA 2.210 60.170 58.000 -0.067 0.000 1.239 151 F CB -0.328 38.633 39.000 -0.065 0.000 0.991 151 F HN 0.231 nan 8.300 nan 0.000 0.474 152 T N -0.562 113.922 114.554 -0.116 0.000 2.720 152 T HA -0.196 4.154 4.350 0.000 0.000 0.268 152 T C 1.804 176.432 174.700 -0.121 0.000 1.037 152 T CA 1.939 63.992 62.100 -0.078 0.000 1.144 152 T CB -0.662 68.295 68.868 0.149 0.000 0.864 152 T HN 0.321 nan 8.240 nan 0.000 0.444 153 T N 2.051 116.553 114.554 -0.085 0.000 2.684 153 T HA -0.062 4.288 4.350 0.000 0.000 0.267 153 T C 2.435 177.075 174.700 -0.101 0.000 1.036 153 T CA 1.256 63.324 62.100 -0.054 0.000 1.148 153 T CB -0.631 68.228 68.868 -0.016 0.000 0.863 153 T HN 0.454 nan 8.240 nan 0.000 0.436 154 A N 0.916 123.635 122.820 -0.168 0.000 1.908 154 A HA -0.077 4.243 4.320 0.000 0.000 0.218 154 A C 2.602 180.049 177.584 -0.229 0.000 1.181 154 A CA 1.490 53.416 52.037 -0.186 0.000 0.627 154 A CB -1.097 17.780 19.000 -0.205 0.000 0.818 154 A HN 0.355 nan 8.150 nan 0.000 0.445 155 V N -0.180 119.475 119.914 -0.432 0.000 2.343 155 V HA -0.194 3.926 4.120 0.000 0.000 0.247 155 V C 2.800 178.860 176.094 -0.057 0.000 1.051 155 V CA 2.049 64.174 62.300 -0.291 0.000 1.036 155 V CB -1.363 30.189 31.823 -0.452 0.000 0.654 155 V HN 0.628 nan 8.190 nan 0.000 0.451 156 G N -0.504 108.251 108.800 -0.076 0.000 2.402 156 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 156 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 156 G C 1.659 176.545 174.900 -0.024 0.000 1.162 156 G CA 1.148 46.229 45.100 -0.032 0.000 0.777 156 G HN 0.387 nan 8.290 nan 0.000 0.539 157 V N 0.430 120.334 119.914 -0.016 0.000 2.427 157 V HA -0.103 4.017 4.120 0.000 0.000 0.248 157 V C 2.307 178.427 176.094 0.043 0.000 1.051 157 V CA 1.634 63.930 62.300 -0.006 0.000 1.048 157 V CB -0.599 31.218 31.823 -0.009 0.000 0.666 157 V HN 0.371 nan 8.190 nan 0.000 0.456 158 F N 1.514 121.406 119.950 -0.096 0.000 2.102 158 F HA -0.149 4.378 4.527 0.000 0.000 0.298 158 F C 2.470 178.236 175.800 -0.056 0.000 1.105 158 F CA 1.859 59.813 58.000 -0.076 0.000 1.239 158 F CB -0.341 38.601 39.000 -0.096 0.000 0.991 158 F HN 0.133 nan 8.300 nan 0.000 0.474 159 E N 0.688 120.802 120.200 -0.145 0.000 2.085 159 E HA -0.205 4.145 4.350 0.000 0.000 0.194 159 E C 2.443 178.941 176.600 -0.171 0.000 0.994 159 E CA 1.224 57.491 56.400 -0.221 0.000 0.801 159 E CB -0.946 28.692 29.700 -0.102 0.000 0.743 159 E HN 0.496 nan 8.360 nan 0.000 0.453 160 A N 1.477 124.232 122.820 -0.109 0.000 1.883 160 A HA -0.191 4.129 4.320 0.000 0.000 0.217 160 A C 2.259 179.805 177.584 -0.063 0.000 1.186 160 A CA 1.886 53.870 52.037 -0.089 0.000 0.624 160 A CB -0.601 18.346 19.000 -0.090 0.000 0.822 160 A HN 0.269 nan 8.150 nan 0.000 0.444 161 M N -0.564 118.988 119.600 -0.079 0.000 2.086 161 M HA -0.197 4.283 4.480 0.000 0.000 0.261 161 M C 2.019 178.261 176.300 -0.098 0.000 1.067 161 M CA 2.027 57.292 55.300 -0.059 0.000 1.116 161 M CB -0.222 32.357 32.600 -0.034 0.000 1.348 161 M HN 0.362 nan 8.290 nan 0.000 0.407 162 K N 0.079 120.344 120.400 -0.225 0.000 2.057 162 K HA -0.136 4.184 4.320 0.000 0.000 0.207 162 K C 1.998 178.540 176.600 -0.097 0.000 1.049 162 K CA 1.536 57.691 56.287 -0.221 0.000 0.931 162 K CB -0.340 31.934 32.500 -0.376 0.000 0.714 162 K HN 0.458 nan 8.250 nan 0.000 0.440 163 A N 0.994 123.779 122.820 -0.058 0.000 1.930 163 A HA -0.134 4.186 4.320 0.000 0.000 0.217 163 A C 2.222 179.888 177.584 0.137 0.000 1.175 163 A CA 1.929 53.989 52.037 0.039 0.000 0.627 163 A CB -0.827 18.197 19.000 0.040 0.000 0.815 163 A HN 0.257 nan 8.150 nan 0.000 0.443 164 T N -0.462 114.176 114.554 0.141 0.000 2.777 164 T HA -0.100 4.250 4.350 0.000 0.000 0.266 164 T C 1.871 176.567 174.700 -0.007 0.000 1.040 164 T CA 1.451 63.617 62.100 0.110 0.000 1.141 164 T CB -0.434 68.516 68.868 0.137 0.000 0.868 164 T HN 0.128 nan 8.240 nan 0.000 0.444 165 V N 1.708 121.619 119.914 -0.005 0.000 2.332 165 V HA -0.198 3.922 4.120 0.000 0.000 0.248 165 V C 2.878 178.958 176.094 -0.023 0.000 1.055 165 V CA 1.809 64.097 62.300 -0.020 0.000 1.038 165 V CB -1.147 30.662 31.823 -0.024 0.000 0.651 165 V HN 0.546 nan 8.190 nan 0.000 0.450 166 A N -0.870 121.947 122.820 -0.006 0.000 1.902 166 A HA -0.293 4.027 4.320 0.000 0.000 0.217 166 A C 2.082 179.663 177.584 -0.006 0.000 1.181 166 A CA 2.223 54.258 52.037 -0.003 0.000 0.623 166 A CB -0.851 18.158 19.000 0.016 0.000 0.818 166 A HN 0.725 nan 8.150 nan 0.000 0.443 167 H N -0.844 118.177 119.070 -0.082 0.000 2.423 167 H HA -0.049 4.507 4.556 0.000 0.000 0.297 167 H C 2.032 177.254 175.328 -0.177 0.000 1.075 167 H CA 1.708 57.677 56.048 -0.133 0.000 1.342 167 H CB 0.045 29.681 29.762 -0.210 0.000 1.395 167 H HN 0.320 nan 8.280 nan 0.000 0.530 168 R N 0.249 120.665 120.500 -0.140 0.000 2.316 168 R HA 0.051 4.391 4.340 0.000 0.000 0.202 168 R C 1.049 177.273 176.300 -0.127 0.000 1.029 168 R CA 0.882 56.895 56.100 -0.145 0.000 1.018 168 R CB -0.418 29.826 30.300 -0.094 0.000 0.888 168 R HN 0.527 nan 8.270 nan 0.000 0.471 169 G N -0.439 108.288 108.800 -0.120 0.000 2.132 169 G HA2 -0.229 3.732 3.960 0.000 0.000 0.234 169 G HA3 -0.229 3.732 3.960 0.000 0.000 0.234 169 G C 0.407 175.272 174.900 -0.058 0.000 0.989 169 G CA 0.335 45.379 45.100 -0.093 0.000 0.676 169 G HN 0.354 nan 8.290 nan 0.000 0.522 170 L N 0.073 121.269 121.223 -0.046 0.000 2.592 170 L HA 0.435 4.775 4.340 0.000 0.000 0.227 170 L C 2.147 179.004 176.870 -0.022 0.000 1.127 170 L CA 0.721 55.544 54.840 -0.029 0.000 0.884 170 L CB -0.216 41.831 42.059 -0.020 0.000 1.065 170 L HN 0.953 nan 8.230 nan 0.000 0.457 171 G N 0.642 109.427 108.800 -0.026 0.000 2.559 171 G HA2 -0.343 3.618 3.960 0.000 0.000 0.282 171 G HA3 -0.343 3.618 3.960 0.000 0.000 0.282 171 G C 0.151 175.040 174.900 -0.019 0.000 1.177 171 G CA 0.162 45.250 45.100 -0.020 0.000 0.960 171 G HN 0.488 nan 8.290 nan 0.000 0.540 172 S N -0.733 114.960 115.700 -0.012 0.000 2.751 172 S HA 0.750 5.220 4.470 0.000 0.000 0.310 172 S C 1.277 175.875 174.600 -0.003 0.000 1.128 172 S CA 0.043 58.234 58.200 -0.015 0.000 0.931 172 S CB 1.710 64.905 63.200 -0.008 0.000 1.177 172 S HN 0.976 nan 8.310 nan 0.000 0.530 173 L N 0.436 121.660 121.223 0.001 0.000 2.362 173 L HA 0.056 4.396 4.340 0.000 0.000 0.219 173 L C 0.682 177.577 176.870 0.042 0.000 1.134 173 L CA 0.757 55.615 54.840 0.029 0.000 0.807 173 L CB -0.627 41.471 42.059 0.065 0.000 0.927 173 L HN 0.733 nan 8.230 nan 0.000 0.447 174 D N 0.498 120.920 120.400 0.038 0.000 2.472 174 D HA 0.202 4.842 4.640 0.000 0.000 0.248 174 D C 1.162 177.480 176.300 0.030 0.000 1.174 174 D CA 1.201 55.224 54.000 0.038 0.000 0.883 174 D CB 0.578 41.397 40.800 0.031 0.000 1.149 174 D HN 0.282 nan 8.370 nan 0.000 0.488 175 G N 2.900 111.720 108.800 0.033 0.000 2.143 175 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 175 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 175 G C 0.192 175.107 174.900 0.026 0.000 0.981 175 G CA 0.257 45.373 45.100 0.027 0.000 0.665 175 G HN 0.504 nan 8.290 nan 0.000 0.528 176 L N 0.198 121.440 121.223 0.031 0.000 2.352 176 L HA 0.647 4.987 4.340 0.000 0.000 0.269 176 L C 0.458 177.349 176.870 0.036 0.000 1.034 176 L CA -0.747 54.111 54.840 0.030 0.000 0.806 176 L CB 1.860 43.937 42.059 0.030 0.000 1.244 176 L HN 0.074 nan 8.230 nan 0.000 0.447 177 T N 1.475 116.051 114.554 0.037 0.000 2.767 177 T HA 0.435 4.786 4.350 0.000 0.000 0.284 177 T C -0.367 174.362 174.700 0.049 0.000 0.973 177 T CA -0.286 61.838 62.100 0.041 0.000 0.996 177 T CB 1.320 70.211 68.868 0.039 0.000 0.927 177 T HN 0.169 nan 8.240 nan 0.000 0.456 178 V N 5.292 125.233 119.914 0.045 0.000 2.448 178 V HA 0.441 4.561 4.120 0.000 0.000 0.295 178 V C -0.169 175.958 176.094 0.055 0.000 1.025 178 V CA -0.868 61.463 62.300 0.052 0.000 0.859 178 V CB 1.751 33.595 31.823 0.035 0.000 0.988 178 V HN 0.723 nan 8.190 nan 0.000 0.431 179 L N 6.175 127.463 121.223 0.107 0.000 2.262 179 L HA 0.560 4.901 4.340 0.000 0.000 0.288 179 L C -0.713 176.223 176.870 0.109 0.000 1.035 179 L CA -0.380 54.545 54.840 0.140 0.000 0.820 179 L CB 1.375 43.586 42.059 0.254 0.000 1.204 179 L HN 0.441 nan 8.230 nan 0.000 0.424 180 V N 5.414 125.353 119.914 0.041 0.000 2.364 180 V HA 0.203 4.324 4.120 0.000 0.000 0.272 180 V C 0.124 176.236 176.094 0.029 0.000 1.036 180 V CA -0.387 61.906 62.300 -0.011 0.000 0.880 180 V CB 1.390 33.190 31.823 -0.037 0.000 0.991 180 V HN 0.735 nan 8.190 nan 0.000 0.460 181 Q N 4.106 123.913 119.800 0.012 0.000 2.398 181 Q HA 0.569 4.909 4.340 0.000 0.000 0.251 181 Q C 0.029 176.041 176.000 0.020 0.000 0.999 181 Q CA 0.126 55.973 55.803 0.074 0.000 0.874 181 Q CB 1.083 29.926 28.738 0.176 0.000 1.215 181 Q HN 1.086 nan 8.270 nan 0.000 0.470 182 G N 3.478 112.295 108.800 0.029 0.000 3.435 182 G HA2 -0.101 3.859 3.960 0.000 0.000 0.683 182 G HA3 -0.101 3.859 3.960 0.000 0.000 0.683 182 G C -0.589 174.319 174.900 0.014 0.000 1.189 182 G CA -0.792 44.320 45.100 0.019 0.000 1.069 182 G HN 0.682 nan 8.290 nan 0.000 0.508 183 L N 2.651 123.888 121.223 0.022 0.000 3.034 183 L HA 0.426 4.766 4.340 0.000 0.000 0.245 183 L C 1.680 178.565 176.870 0.025 0.000 1.295 183 L CA 0.057 54.913 54.840 0.027 0.000 1.068 183 L CB 0.108 42.193 42.059 0.043 0.000 1.426 183 L HN 0.724 nan 8.230 nan 0.000 0.531 184 G N -0.282 108.530 108.800 0.019 0.000 2.516 184 G HA2 0.310 4.270 3.960 0.000 0.000 0.276 184 G HA3 0.310 4.270 3.960 0.000 0.000 0.276 184 G C 1.159 176.073 174.900 0.024 0.000 1.390 184 G CA 0.286 45.397 45.100 0.019 0.000 1.050 184 G HN 0.257 nan 8.290 nan 0.000 0.519 185 A N -1.517 121.319 122.820 0.026 0.000 1.917 185 A HA -0.058 4.262 4.320 0.000 0.000 0.219 185 A C 2.508 180.117 177.584 0.041 0.000 1.182 185 A CA 2.418 54.476 52.037 0.035 0.000 0.633 185 A CB -0.735 18.288 19.000 0.037 0.000 0.819 185 A HN 0.475 nan 8.150 nan 0.000 0.448 186 V N -0.590 119.341 119.914 0.029 0.000 2.302 186 V HA -0.052 4.068 4.120 0.000 0.000 0.243 186 V C 2.855 178.952 176.094 0.005 0.000 1.036 186 V CA 1.704 64.014 62.300 0.015 0.000 1.020 186 V CB -1.486 30.341 31.823 0.007 0.000 0.657 186 V HN 0.591 nan 8.190 nan 0.000 0.453 187 G N 0.291 109.093 108.800 0.003 0.000 2.440 187 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 187 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 187 G C 1.623 176.521 174.900 -0.003 0.000 1.154 187 G CA 1.094 46.189 45.100 -0.007 0.000 0.767 187 G HN 0.585 nan 8.290 nan 0.000 0.552 188 G N 0.391 109.201 108.800 0.016 0.000 2.418 188 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 188 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 188 G C 2.133 177.048 174.900 0.026 0.000 1.158 188 G CA 1.395 46.512 45.100 0.029 0.000 0.771 188 G HN 0.424 nan 8.290 nan 0.000 0.545 189 S N 0.229 115.952 115.700 0.038 0.000 2.368 189 S HA -0.090 4.380 4.470 0.000 0.000 0.224 189 S C 2.167 176.753 174.600 -0.023 0.000 1.029 189 S CA 1.084 59.319 58.200 0.058 0.000 0.988 189 S CB -0.263 63.032 63.200 0.157 0.000 0.838 189 S HN 0.280 nan 8.310 nan 0.000 0.462 190 L N 2.060 123.257 121.223 -0.043 0.000 2.046 190 L HA -0.032 4.308 4.340 0.000 0.000 0.208 190 L C 2.300 179.121 176.870 -0.081 0.000 1.077 190 L CA 1.920 56.719 54.840 -0.068 0.000 0.747 190 L CB -0.973 41.070 42.059 -0.027 0.000 0.896 190 L HN 0.236 nan 8.230 nan 0.000 0.432 191 A N -0.742 122.034 122.820 -0.074 0.000 1.902 191 A HA -0.235 4.085 4.320 0.000 0.000 0.217 191 A C 2.520 180.030 177.584 -0.123 0.000 1.181 191 A CA 2.219 54.180 52.037 -0.127 0.000 0.623 191 A CB -1.206 17.697 19.000 -0.161 0.000 0.818 191 A HN 0.695 nan 8.150 nan 0.000 0.443 192 S N 0.168 115.829 115.700 -0.065 0.000 2.356 192 S HA -0.128 4.342 4.470 0.000 0.000 0.223 192 S C 1.940 176.472 174.600 -0.113 0.000 1.032 192 S CA 1.508 59.691 58.200 -0.028 0.000 1.005 192 S CB -0.847 62.361 63.200 0.013 0.000 0.867 192 S HN 0.449 nan 8.310 nan 0.000 0.449 193 L N 1.537 122.606 121.223 -0.258 0.000 2.046 193 L HA -0.053 4.287 4.340 0.000 0.000 0.208 193 L C 3.259 179.853 176.870 -0.459 0.000 1.077 193 L CA 1.343 55.820 54.840 -0.605 0.000 0.747 193 L CB -0.914 40.406 42.059 -1.232 0.000 0.896 193 L HN 0.503 nan 8.230 nan 0.000 0.432 194 A N -0.128 122.590 122.820 -0.169 0.000 1.930 194 A HA -0.084 4.236 4.320 0.000 0.000 0.217 194 A C 2.515 180.142 177.584 0.071 0.000 1.175 194 A CA 1.537 53.648 52.037 0.122 0.000 0.627 194 A CB -0.591 18.479 19.000 0.116 0.000 0.815 194 A HN 0.395 nan 8.150 nan 0.000 0.443 195 A N 0.019 122.844 122.820 0.008 0.000 1.930 195 A HA -0.099 4.221 4.320 0.000 0.000 0.217 195 A C 1.943 179.563 177.584 0.059 0.000 1.175 195 A CA 1.993 54.062 52.037 0.052 0.000 0.627 195 A CB -0.428 18.643 19.000 0.119 0.000 0.815 195 A HN 0.567 nan 8.150 nan 0.000 0.443 196 E N 0.654 120.870 120.200 0.027 0.000 2.153 196 E HA -0.022 4.328 4.350 0.000 0.000 0.194 196 E C 1.631 178.270 176.600 0.066 0.000 0.988 196 E CA 1.435 57.852 56.400 0.028 0.000 0.811 196 E CB -0.437 29.255 29.700 -0.012 0.000 0.746 196 E HN 0.440 nan 8.360 nan 0.000 0.466 197 A N -0.561 122.327 122.820 0.114 0.000 2.235 197 A HA 0.359 4.679 4.320 0.000 0.000 0.208 197 A C 1.773 179.423 177.584 0.110 0.000 1.172 197 A CA 0.890 53.029 52.037 0.170 0.000 0.786 197 A CB -0.634 18.558 19.000 0.321 0.000 0.804 197 A HN 0.609 nan 8.150 nan 0.000 0.479 198 G N -2.517 106.334 108.800 0.086 0.000 2.179 198 G HA2 0.151 4.112 3.960 0.000 0.000 0.220 198 G HA3 0.151 4.112 3.960 0.000 0.000 0.220 198 G C 0.375 175.313 174.900 0.063 0.000 0.990 198 G CA 0.153 45.292 45.100 0.066 0.000 0.646 198 G HN 1.482 nan 8.290 nan 0.000 0.517 199 A N -0.033 122.831 122.820 0.072 0.000 2.304 199 A HA 0.711 5.032 4.320 0.000 0.000 0.271 199 A C 0.378 177.995 177.584 0.055 0.000 1.091 199 A CA -0.044 52.029 52.037 0.060 0.000 0.812 199 A CB 0.497 19.535 19.000 0.063 0.000 1.056 199 A HN 0.256 nan 8.150 nan 0.000 0.489 200 Q N 1.031 120.861 119.800 0.050 0.000 2.278 200 Q HA 0.376 4.716 4.340 0.000 0.000 0.257 200 Q C -1.066 174.957 176.000 0.038 0.000 0.928 200 Q CA -0.290 55.549 55.803 0.059 0.000 0.932 200 Q CB 1.576 30.345 28.738 0.051 0.000 1.221 200 Q HN 0.523 nan 8.270 nan 0.000 0.434 201 L N 4.093 125.333 121.223 0.029 0.000 2.295 201 L HA 0.505 4.845 4.340 0.000 0.000 0.285 201 L C -0.211 176.660 176.870 0.002 0.000 1.035 201 L CA -0.466 54.340 54.840 -0.058 0.000 0.806 201 L CB 1.128 42.972 42.059 -0.357 0.000 1.214 201 L HN 0.475 nan 8.230 nan 0.000 0.426 202 L N 4.778 126.008 121.223 0.011 0.000 2.307 202 L HA 0.698 5.038 4.340 0.000 0.000 0.284 202 L C -0.175 176.716 176.870 0.034 0.000 1.023 202 L CA -0.873 53.992 54.840 0.041 0.000 0.810 202 L CB 1.944 44.035 42.059 0.054 0.000 1.231 202 L HN 0.382 nan 8.230 nan 0.000 0.423 203 V N 0.158 120.100 119.914 0.047 0.000 2.876 203 V HA 1.022 5.142 4.120 0.000 0.000 0.312 203 V C -0.619 175.510 176.094 0.057 0.000 1.085 203 V CA -0.580 61.746 62.300 0.044 0.000 0.945 203 V CB 1.797 33.644 31.823 0.040 0.000 1.017 203 V HN 0.854 nan 8.190 nan 0.000 0.428 204 A N 2.193 125.048 122.820 0.059 0.000 2.486 204 A HA 0.902 5.223 4.320 0.000 0.000 0.300 204 A C -1.267 176.347 177.584 0.051 0.000 1.048 204 A CA -0.326 51.747 52.037 0.058 0.000 0.696 204 A CB 1.901 20.945 19.000 0.072 0.000 1.278 204 A HN 1.119 nan 8.150 nan 0.000 0.405 205 D N 0.561 120.986 120.400 0.042 0.000 2.769 205 D HA 0.242 4.882 4.640 0.000 0.000 0.219 205 D C 0.751 177.066 176.300 0.025 0.000 1.245 205 D CA 0.487 54.507 54.000 0.034 0.000 0.801 205 D CB 2.021 42.841 40.800 0.033 0.000 1.598 205 D HN 0.553 nan 8.370 nan 0.000 0.485 206 T N -0.442 114.122 114.554 0.017 0.000 3.035 206 T HA -0.015 4.335 4.350 0.000 0.000 0.268 206 T C 0.599 175.299 174.700 -0.001 0.000 1.109 206 T CA 0.362 62.467 62.100 0.008 0.000 1.119 206 T CB -0.013 68.857 68.868 0.004 0.000 0.900 206 T HN 0.250 nan 8.240 nan 0.000 0.503 207 D N 1.117 121.517 120.400 0.000 0.000 2.339 207 D HA 0.293 4.934 4.640 0.000 0.000 0.241 207 D C 1.105 177.408 176.300 0.005 0.000 1.183 207 D CA -0.056 53.940 54.000 -0.007 0.000 0.859 207 D CB 1.026 41.820 40.800 -0.011 0.000 1.067 207 D HN -0.060 nan 8.370 nan 0.000 0.484 208 T N 2.675 117.230 114.554 0.001 0.000 2.699 208 T HA -0.240 4.110 4.350 0.000 0.000 0.268 208 T C 1.537 176.249 174.700 0.021 0.000 1.036 208 T CA 1.452 63.557 62.100 0.010 0.000 1.147 208 T CB -0.117 68.751 68.868 0.000 0.000 0.862 208 T HN 0.571 nan 8.240 nan 0.000 0.446 209 E N 0.420 120.628 120.200 0.013 0.000 2.072 209 E HA -0.107 4.244 4.350 0.000 0.000 0.191 209 E C 2.519 179.148 176.600 0.049 0.000 0.985 209 E CA 0.808 57.222 56.400 0.023 0.000 0.801 209 E CB 0.036 29.735 29.700 -0.002 0.000 0.750 209 E HN 0.355 nan 8.360 nan 0.000 0.452 210 R N -0.188 120.333 120.500 0.036 0.000 2.091 210 R HA -0.152 4.189 4.340 0.000 0.000 0.238 210 R C 2.386 178.743 176.300 0.095 0.000 1.136 210 R CA 1.517 57.653 56.100 0.059 0.000 0.959 210 R CB -0.280 30.043 30.300 0.037 0.000 0.856 210 R HN 0.135 nan 8.270 nan 0.000 0.437 211 V N 0.716 120.672 119.914 0.069 0.000 2.307 211 V HA -0.219 3.901 4.120 0.000 0.000 0.245 211 V C 2.432 178.571 176.094 0.076 0.000 1.045 211 V CA 1.893 64.235 62.300 0.070 0.000 1.024 211 V CB -0.731 31.122 31.823 0.050 0.000 0.651 211 V HN 0.416 nan 8.190 nan 0.000 0.449 212 A N -0.575 122.287 122.820 0.070 0.000 1.940 212 A HA -0.330 3.990 4.320 0.000 0.000 0.219 212 A C 2.105 179.734 177.584 0.075 0.000 1.176 212 A CA 2.500 54.573 52.037 0.061 0.000 0.631 212 A CB -0.854 18.179 19.000 0.054 0.000 0.814 212 A HN 0.721 nan 8.150 nan 0.000 0.446 213 H N -0.450 118.627 119.070 0.012 0.000 2.389 213 H HA 0.155 4.711 4.556 0.000 0.000 0.299 213 H C 2.189 177.528 175.328 0.019 0.000 1.081 213 H CA 1.449 57.503 56.048 0.010 0.000 1.345 213 H CB -0.160 29.609 29.762 0.012 0.000 1.393 213 H HN 0.413 nan 8.280 nan 0.000 0.520 214 A N -0.331 122.543 122.820 0.090 0.000 1.930 214 A HA -0.087 4.233 4.320 0.000 0.000 0.217 214 A C 2.594 180.175 177.584 -0.005 0.000 1.175 214 A CA 1.469 53.576 52.037 0.116 0.000 0.627 214 A CB -0.787 18.336 19.000 0.206 0.000 0.815 214 A HN 0.312 nan 8.150 nan 0.000 0.443 215 V N -0.168 119.743 119.914 -0.006 0.000 2.427 215 V HA -0.223 3.898 4.120 0.000 0.000 0.248 215 V C 3.016 179.034 176.094 -0.127 0.000 1.051 215 V CA 1.796 64.073 62.300 -0.037 0.000 1.048 215 V CB -1.046 30.776 31.823 -0.002 0.000 0.666 215 V HN 0.601 nan 8.190 nan 0.000 0.456 216 A N -0.558 122.161 122.820 -0.169 0.000 2.019 216 A HA -0.125 4.195 4.320 0.000 0.000 0.219 216 A C 1.920 179.334 177.584 -0.283 0.000 1.164 216 A CA 1.414 53.321 52.037 -0.217 0.000 0.644 216 A CB -0.415 18.425 19.000 -0.266 0.000 0.805 216 A HN 0.438 nan 8.150 nan 0.000 0.449 217 L N -1.218 119.786 121.223 -0.365 0.000 2.599 217 L HA 0.226 4.566 4.340 0.000 0.000 0.230 217 L C 1.732 178.281 176.870 -0.535 0.000 1.141 217 L CA 1.169 55.760 54.840 -0.415 0.000 0.877 217 L CB -0.409 41.407 42.059 -0.405 0.000 1.009 217 L HN 0.631 nan 8.230 nan 0.000 0.447 218 G N -2.494 106.060 108.800 -0.411 0.000 2.176 218 G HA2 -0.231 3.730 3.960 0.000 0.000 0.232 218 G HA3 -0.231 3.730 3.960 0.000 0.000 0.232 218 G C 0.440 175.187 174.900 -0.255 0.000 0.986 218 G CA -0.057 44.855 45.100 -0.313 0.000 0.643 218 G HN 0.388 nan 8.290 nan 0.000 0.522 219 H N 0.552 119.607 119.070 -0.024 0.000 2.544 219 H HA 0.612 5.168 4.556 0.000 0.000 0.365 219 H C 0.123 175.449 175.328 -0.003 0.000 1.268 219 H CA 0.635 56.679 56.048 -0.007 0.000 1.400 219 H CB 0.647 30.408 29.762 -0.001 0.000 1.538 219 H HN 0.108 nan 8.280 nan 0.000 0.597 220 T N 0.959 115.605 114.554 0.153 0.000 2.779 220 T HA 0.532 4.883 4.350 0.000 0.000 0.280 220 T C 0.276 175.020 174.700 0.073 0.000 0.987 220 T CA -0.733 61.416 62.100 0.082 0.000 0.966 220 T CB 1.130 70.036 68.868 0.063 0.000 0.933 220 T HN 0.704 nan 8.240 nan 0.000 0.442 221 A N 3.051 125.905 122.820 0.057 0.000 2.351 221 A HA 0.666 4.987 4.320 0.000 0.000 0.257 221 A C -0.170 177.439 177.584 0.041 0.000 1.087 221 A CA -0.447 51.621 52.037 0.051 0.000 0.798 221 A CB 0.376 19.401 19.000 0.041 0.000 1.033 221 A HN 0.676 nan 8.150 nan 0.000 0.488 222 V N 1.321 121.261 119.914 0.042 0.000 2.487 222 V HA 0.567 4.687 4.120 0.000 0.000 0.298 222 V C 0.629 176.741 176.094 0.031 0.000 1.028 222 V CA -0.414 61.907 62.300 0.035 0.000 0.860 222 V CB 1.237 33.086 31.823 0.042 0.000 0.991 222 V HN 1.230 nan 8.190 nan 0.000 0.427 223 A N 4.075 126.908 122.820 0.021 0.000 2.462 223 A HA 0.401 4.721 4.320 0.000 0.000 0.243 223 A C 1.397 178.992 177.584 0.018 0.000 1.076 223 A CA -0.044 52.004 52.037 0.018 0.000 0.773 223 A CB 0.252 19.258 19.000 0.011 0.000 1.010 223 A HN 1.167 nan 8.150 nan 0.000 0.493 224 L N 1.607 122.842 121.223 0.019 0.000 2.064 224 L HA -0.223 4.117 4.340 0.000 0.000 0.216 224 L C 2.246 179.123 176.870 0.011 0.000 1.077 224 L CA 2.742 57.594 54.840 0.020 0.000 0.766 224 L CB -0.383 41.687 42.059 0.018 0.000 0.890 224 L HN 0.950 nan 8.230 nan 0.000 0.435 225 E N -0.872 119.331 120.200 0.005 0.000 2.478 225 E HA -0.201 4.149 4.350 0.000 0.000 0.198 225 E C 0.624 177.218 176.600 -0.010 0.000 1.046 225 E CA 1.083 57.481 56.400 -0.003 0.000 0.870 225 E CB -0.257 29.441 29.700 -0.003 0.000 0.818 225 E HN 0.640 nan 8.360 nan 0.000 0.527 226 D N 0.669 121.065 120.400 -0.006 0.000 2.379 226 D HA 0.056 4.697 4.640 0.000 0.000 0.208 226 D C 1.930 178.213 176.300 -0.027 0.000 1.065 226 D CA 0.039 54.030 54.000 -0.015 0.000 0.848 226 D CB 0.517 41.314 40.800 -0.006 0.000 0.949 226 D HN 0.013 nan 8.370 nan 0.000 0.509 227 V N 1.245 121.149 119.914 -0.017 0.000 2.278 227 V HA -0.244 3.876 4.120 0.000 0.000 0.251 227 V C 2.256 178.267 176.094 -0.139 0.000 1.062 227 V CA 1.464 63.748 62.300 -0.026 0.000 1.038 227 V CB -0.376 31.467 31.823 0.033 0.000 0.646 227 V HN 0.273 nan 8.190 nan 0.000 0.447 228 L N 0.360 121.489 121.223 -0.157 0.000 2.591 228 L HA 0.073 4.413 4.340 0.000 0.000 0.228 228 L C 1.617 178.372 176.870 -0.192 0.000 1.133 228 L CA 0.878 55.565 54.840 -0.255 0.000 0.880 228 L CB -0.162 41.784 42.059 -0.188 0.000 1.033 228 L HN 0.515 nan 8.230 nan 0.000 0.450 229 S N -3.599 112.026 115.700 -0.124 0.000 2.701 229 S HA 0.140 4.610 4.470 0.000 0.000 0.242 229 S C 0.580 175.141 174.600 -0.066 0.000 1.025 229 S CA -0.474 57.674 58.200 -0.086 0.000 1.016 229 S CB 0.225 63.390 63.200 -0.058 0.000 0.977 229 S HN 0.060 nan 8.310 nan 0.000 0.546 230 T N 5.416 119.928 114.554 -0.071 0.000 2.743 230 T HA 0.475 4.825 4.350 0.000 0.000 0.293 230 T C -2.802 171.879 174.700 -0.033 0.000 0.945 230 T CA -1.174 60.903 62.100 -0.037 0.000 1.030 230 T CB 1.077 69.935 68.868 -0.017 0.000 0.912 230 T HN 0.137 nan 8.240 nan 0.000 0.483 231 P HA 0.337 nan 4.420 nan 0.000 0.271 231 P C -0.537 176.771 177.300 0.013 0.000 1.216 231 P CA -0.448 62.648 63.100 -0.007 0.000 0.771 231 P CB 0.183 31.881 31.700 -0.003 0.000 0.864 232 C N 0.615 119.930 119.300 0.025 0.000 3.320 232 C HA 0.444 4.904 4.460 0.000 0.000 0.335 232 C C 0.898 175.918 174.990 0.051 0.000 1.430 232 C CA -0.585 58.462 59.018 0.048 0.000 1.271 232 C CB 1.436 29.227 27.740 0.084 0.000 1.609 232 C HN 0.443 nan 8.230 nan 0.000 0.457 233 D N 0.170 120.603 120.400 0.055 0.000 2.197 233 D HA 0.112 4.752 4.640 0.000 0.000 0.212 233 D C 0.298 176.640 176.300 0.071 0.000 0.963 233 D CA 1.556 55.585 54.000 0.049 0.000 0.864 233 D CB 0.442 41.263 40.800 0.035 0.000 1.009 233 D HN 0.441 nan 8.370 nan 0.000 0.479 234 V N 1.522 121.489 119.914 0.088 0.000 2.540 234 V HA 0.255 4.375 4.120 0.000 0.000 0.302 234 V C -0.902 175.302 176.094 0.183 0.000 1.035 234 V CA -0.919 61.448 62.300 0.112 0.000 0.873 234 V CB 2.303 34.169 31.823 0.071 0.000 0.992 234 V HN -0.049 nan 8.190 nan 0.000 0.428 235 F N 4.692 124.667 119.950 0.042 0.000 2.411 235 F HA 0.775 5.302 4.527 0.000 0.000 0.352 235 F C 0.237 176.071 175.800 0.056 0.000 1.123 235 F CA -1.353 56.672 58.000 0.042 0.000 1.044 235 F CB 1.182 40.206 39.000 0.039 0.000 1.135 235 F HN 0.520 nan 8.300 nan 0.000 0.461 236 A N 8.688 131.196 122.820 -0.521 0.000 2.644 236 A HA 0.533 4.853 4.320 0.000 0.000 0.343 236 A C -2.813 174.380 177.584 -0.651 0.000 1.324 236 A CA -1.608 50.155 52.037 -0.458 0.000 0.846 236 A CB -0.391 18.509 19.000 -0.166 0.000 1.128 236 A HN 0.473 nan 8.150 nan 0.000 0.484 237 P HA 0.211 nan 4.420 nan 0.000 0.275 237 P C -0.067 177.114 177.300 -0.199 0.000 1.276 237 P CA 0.063 62.851 63.100 -0.521 0.000 0.782 237 P CB 0.527 32.011 31.700 -0.360 0.000 0.851 238 C N 3.448 122.677 119.300 -0.119 0.000 2.969 238 C HA 0.587 5.047 4.460 0.000 0.000 0.260 238 C C 1.383 176.366 174.990 -0.011 0.000 1.618 238 C CA 0.249 59.236 59.018 -0.051 0.000 1.774 238 C CB -0.861 26.852 27.740 -0.045 0.000 3.063 238 C HN 0.586 nan 8.230 nan 0.000 0.506 239 A N 1.259 124.080 122.820 0.002 0.000 2.834 239 A HA 0.802 5.122 4.320 0.000 0.000 0.205 239 A C 0.412 178.016 177.584 0.033 0.000 1.761 239 A CA -0.051 52.000 52.037 0.024 0.000 1.709 239 A CB -0.164 18.856 19.000 0.033 0.000 1.488 239 A HN 0.300 nan 8.150 nan 0.000 0.457 240 M N 0.301 119.925 119.600 0.041 0.000 2.267 240 M HA 0.580 5.060 4.480 0.000 0.000 0.303 240 M C 0.451 176.785 176.300 0.057 0.000 1.164 240 M CA 0.120 55.446 55.300 0.043 0.000 1.060 240 M CB -0.489 32.130 32.600 0.033 0.000 1.455 240 M HN 0.554 nan 8.290 nan 0.000 0.483 241 G N -0.888 107.949 108.800 0.061 0.000 2.543 241 G HA2 0.479 4.440 3.960 0.000 0.000 0.290 241 G HA3 0.479 4.440 3.960 0.000 0.000 0.290 241 G C 0.600 175.541 174.900 0.068 0.000 1.310 241 G CA -0.378 44.766 45.100 0.073 0.000 1.025 241 G HN 1.586 nan 8.290 nan 0.000 0.502 242 G N -2.279 106.563 108.800 0.069 0.000 2.179 242 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 242 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 242 G C 1.081 176.014 174.900 0.055 0.000 1.010 242 G CA 0.688 45.822 45.100 0.057 0.000 0.736 242 G HN 0.936 nan 8.290 nan 0.000 0.513 243 V N 0.112 120.071 119.914 0.076 0.000 2.358 243 V HA 0.031 4.151 4.120 0.000 0.000 0.246 243 V C 1.846 177.983 176.094 0.073 0.000 1.047 243 V CA 1.841 64.198 62.300 0.096 0.000 1.035 243 V CB -0.104 31.823 31.823 0.174 0.000 0.658 243 V HN 0.533 nan 8.190 nan 0.000 0.452 244 I N 1.866 122.470 120.570 0.057 0.000 2.241 244 I HA 0.139 4.309 4.170 0.000 0.000 0.294 244 I C 0.854 176.969 176.117 -0.004 0.000 1.145 244 I CA -0.174 61.135 61.300 0.016 0.000 1.261 244 I CB 0.192 38.181 38.000 -0.019 0.000 1.475 244 I HN 0.299 nan 8.210 nan 0.000 0.533 245 T N -0.108 114.446 114.554 0.000 0.000 2.770 245 T HA 0.146 4.496 4.350 0.000 0.000 0.281 245 T C 1.314 176.010 174.700 -0.007 0.000 0.981 245 T CA -0.504 61.596 62.100 0.000 0.000 0.955 245 T CB 1.222 70.091 68.868 0.002 0.000 1.060 245 T HN 0.376 nan 8.240 nan 0.000 0.531 246 T N 0.629 115.182 114.554 -0.003 0.000 2.720 246 T HA -0.093 4.258 4.350 0.000 0.000 0.268 246 T C 1.912 176.607 174.700 -0.008 0.000 1.037 246 T CA 1.371 63.469 62.100 -0.003 0.000 1.144 246 T CB -0.401 68.469 68.868 0.003 0.000 0.864 246 T HN 0.591 nan 8.240 nan 0.000 0.444 247 E N 0.623 120.817 120.200 -0.009 0.000 2.072 247 E HA -0.025 4.325 4.350 0.000 0.000 0.191 247 E C 2.433 179.018 176.600 -0.025 0.000 0.985 247 E CA 0.501 56.892 56.400 -0.014 0.000 0.801 247 E CB -0.762 28.931 29.700 -0.013 0.000 0.750 247 E HN 0.292 nan 8.360 nan 0.000 0.452 248 V N 1.493 121.390 119.914 -0.028 0.000 2.343 248 V HA -0.246 3.874 4.120 0.000 0.000 0.247 248 V C 2.368 178.432 176.094 -0.049 0.000 1.051 248 V CA 1.728 63.999 62.300 -0.047 0.000 1.036 248 V CB -0.879 30.916 31.823 -0.045 0.000 0.654 248 V HN 0.261 nan 8.190 nan 0.000 0.451 249 A N -0.058 122.743 122.820 -0.032 0.000 1.948 249 A HA -0.275 4.045 4.320 0.000 0.000 0.220 249 A C 2.341 179.913 177.584 -0.020 0.000 1.177 249 A CA 2.015 54.037 52.037 -0.025 0.000 0.636 249 A CB -0.526 18.463 19.000 -0.018 0.000 0.815 249 A HN 0.538 nan 8.150 nan 0.000 0.449 250 R N -1.107 119.381 120.500 -0.020 0.000 2.189 250 R HA -0.055 4.285 4.340 0.000 0.000 0.218 250 R C 1.800 178.085 176.300 -0.024 0.000 1.074 250 R CA 1.629 57.719 56.100 -0.017 0.000 0.991 250 R CB -0.223 30.069 30.300 -0.014 0.000 0.883 250 R HN 0.766 nan 8.270 nan 0.000 0.457 251 T N -2.744 111.788 114.554 -0.037 0.000 2.975 251 T HA 0.161 4.511 4.350 0.000 0.000 0.257 251 T C 0.553 175.214 174.700 -0.065 0.000 1.003 251 T CA -0.484 61.589 62.100 -0.045 0.000 0.932 251 T CB 0.234 69.074 68.868 -0.045 0.000 1.087 251 T HN -0.154 nan 8.240 nan 0.000 0.512 252 L N 3.435 124.608 121.223 -0.082 0.000 2.578 252 L HA 0.269 4.610 4.340 0.000 0.000 0.279 252 L C 0.210 177.037 176.870 -0.071 0.000 1.227 252 L CA 0.462 55.231 54.840 -0.118 0.000 0.900 252 L CB 0.082 42.079 42.059 -0.104 0.000 1.144 252 L HN 0.298 nan 8.230 nan 0.000 0.496 253 D N 3.719 124.073 120.400 -0.076 0.000 2.622 253 D HA 0.303 4.943 4.640 0.000 0.000 0.262 253 D C -0.476 175.813 176.300 -0.018 0.000 1.189 253 D CA -0.158 53.818 54.000 -0.039 0.000 0.985 253 D CB 0.102 40.879 40.800 -0.040 0.000 0.994 253 D HN 0.598 nan 8.370 nan 0.000 0.513 254 C N -1.114 118.188 119.300 0.004 0.000 3.340 254 C HA 0.724 5.184 4.460 0.000 0.000 0.333 254 C C 1.092 176.107 174.990 0.042 0.000 1.464 254 C CA -0.594 58.447 59.018 0.039 0.000 1.337 254 C CB 1.596 29.390 27.740 0.091 0.000 1.740 254 C HN 0.162 nan 8.230 nan 0.000 0.450 255 S N -0.695 115.035 115.700 0.050 0.000 2.549 255 S HA 0.390 4.860 4.470 0.000 0.000 0.225 255 S C 0.015 174.646 174.600 0.051 0.000 1.039 255 S CA 0.144 58.366 58.200 0.036 0.000 0.942 255 S CB 0.374 63.584 63.200 0.016 0.000 0.881 255 S HN 0.724 nan 8.310 nan 0.000 0.503 256 V N 1.631 121.594 119.914 0.081 0.000 2.888 256 V HA 0.530 4.650 4.120 0.000 0.000 0.309 256 V C -1.125 175.066 176.094 0.162 0.000 1.114 256 V CA -0.684 61.674 62.300 0.097 0.000 0.940 256 V CB 2.237 34.096 31.823 0.060 0.000 1.021 256 V HN -0.022 nan 8.190 nan 0.000 0.426 257 V N 2.998 123.037 119.914 0.208 0.000 2.407 257 V HA 0.896 5.016 4.120 0.000 0.000 0.291 257 V C -0.045 176.171 176.094 0.204 0.000 1.018 257 V CA -0.212 62.247 62.300 0.264 0.000 0.842 257 V CB 1.485 33.533 31.823 0.375 0.000 0.996 257 V HN 1.091 nan 8.190 nan 0.000 0.426 258 A N 3.832 126.697 122.820 0.076 0.000 2.550 258 A HA 0.883 5.203 4.320 0.000 0.000 0.282 258 A C -0.192 177.366 177.584 -0.043 0.000 1.071 258 A CA 0.205 52.253 52.037 0.018 0.000 0.838 258 A CB 1.326 20.333 19.000 0.012 0.000 1.361 258 A HN 1.147 nan 8.150 nan 0.000 0.408 259 G N -0.381 108.391 108.800 -0.048 0.000 2.827 259 G HA2 0.714 4.675 3.960 0.000 0.000 0.296 259 G HA3 0.714 4.675 3.960 0.000 0.000 0.296 259 G C 0.403 175.279 174.900 -0.041 0.000 1.362 259 G CA 0.218 45.266 45.100 -0.086 0.000 0.809 259 G HN 1.508 nan 8.290 nan 0.000 0.522 260 A N -1.143 121.653 122.820 -0.038 0.000 2.252 260 A HA 0.713 5.033 4.320 0.000 0.000 0.213 260 A C 1.480 179.075 177.584 0.018 0.000 1.188 260 A CA 1.238 53.270 52.037 -0.008 0.000 0.863 260 A CB -0.467 18.528 19.000 -0.009 0.000 0.893 260 A HN 1.762 nan 8.150 nan 0.000 0.495 261 A N 0.969 123.796 122.820 0.013 0.000 2.483 261 A HA 0.384 4.704 4.320 0.000 0.000 0.238 261 A C 0.033 177.665 177.584 0.080 0.000 1.070 261 A CA -0.280 51.783 52.037 0.043 0.000 0.770 261 A CB -0.022 18.999 19.000 0.035 0.000 1.008 261 A HN 0.446 nan 8.150 nan 0.000 0.497 262 N N 1.731 120.487 118.700 0.092 0.000 2.530 262 N HA 0.103 4.843 4.740 0.000 0.000 0.277 262 N C -0.377 175.208 175.510 0.126 0.000 1.168 262 N CA -0.013 53.108 53.050 0.120 0.000 0.979 262 N CB 0.502 39.059 38.487 0.116 0.000 1.141 262 N HN 0.608 nan 8.380 nan 0.000 0.459 263 N N 0.375 119.168 118.700 0.156 0.000 2.688 263 N HA -0.151 4.589 4.740 0.000 0.000 0.258 263 N C 0.985 176.569 175.510 0.123 0.000 1.016 263 N CA 0.178 53.316 53.050 0.148 0.000 0.747 263 N CB -1.077 37.481 38.487 0.118 0.000 0.895 263 N HN 0.305 nan 8.380 nan 0.000 0.543 264 V N -0.089 119.909 119.914 0.140 0.000 2.358 264 V HA -0.131 3.989 4.120 0.000 0.000 0.246 264 V C 1.431 177.549 176.094 0.039 0.000 1.047 264 V CA 1.121 63.482 62.300 0.102 0.000 1.035 264 V CB -0.001 31.915 31.823 0.155 0.000 0.658 264 V HN 0.427 nan 8.190 nan 0.000 0.452 265 I N 0.880 121.455 120.570 0.009 0.000 2.379 265 I HA 0.186 4.356 4.170 0.000 0.000 0.290 265 I C 1.291 177.419 176.117 0.018 0.000 1.063 265 I CA 0.310 61.583 61.300 -0.046 0.000 1.351 265 I CB 0.326 38.274 38.000 -0.086 0.000 1.410 265 I HN 0.136 nan 8.210 nan 0.000 0.505 266 A N 5.667 128.495 122.820 0.013 0.000 2.119 266 A HA 0.004 4.325 4.320 0.000 0.000 0.216 266 A C 0.375 177.978 177.584 0.031 0.000 1.152 266 A CA 0.867 52.922 52.037 0.029 0.000 0.708 266 A CB -0.365 18.650 19.000 0.025 0.000 0.805 266 A HN 0.840 nan 8.150 nan 0.000 0.460 267 D N -4.035 116.380 120.400 0.025 0.000 2.623 267 D HA 0.196 4.836 4.640 0.000 0.000 0.241 267 D C 0.206 176.524 176.300 0.031 0.000 1.241 267 D CA -0.222 53.797 54.000 0.031 0.000 0.788 267 D CB 0.253 41.068 40.800 0.025 0.000 1.413 267 D HN -0.033 nan 8.370 nan 0.000 0.429 268 E N 0.482 120.706 120.200 0.040 0.000 2.110 268 E HA -0.215 4.135 4.350 0.000 0.000 0.193 268 E C 1.863 178.487 176.600 0.039 0.000 0.988 268 E CA 1.258 57.685 56.400 0.045 0.000 0.804 268 E CB -0.204 29.526 29.700 0.050 0.000 0.745 268 E HN 0.530 nan 8.360 nan 0.000 0.458 269 A N 1.227 124.067 122.820 0.033 0.000 1.978 269 A HA -0.166 4.154 4.320 0.000 0.000 0.220 269 A C 2.374 179.974 177.584 0.026 0.000 1.170 269 A CA 1.860 53.916 52.037 0.030 0.000 0.636 269 A CB -0.725 18.289 19.000 0.024 0.000 0.810 269 A HN 0.438 nan 8.150 nan 0.000 0.448 270 A N -0.611 122.217 122.820 0.013 0.000 1.898 270 A HA -0.078 4.242 4.320 0.000 0.000 0.216 270 A C 2.498 180.076 177.584 -0.010 0.000 1.181 270 A CA 2.139 54.172 52.037 -0.006 0.000 0.620 270 A CB -0.950 18.034 19.000 -0.026 0.000 0.819 270 A HN 0.727 nan 8.150 nan 0.000 0.442 271 S N 0.035 115.731 115.700 -0.006 0.000 2.368 271 S HA -0.201 4.270 4.470 0.000 0.000 0.225 271 S C 1.595 176.244 174.600 0.082 0.000 1.030 271 S CA 1.758 59.965 58.200 0.012 0.000 0.999 271 S CB -0.551 62.671 63.200 0.035 0.000 0.844 271 S HN 0.553 nan 8.310 nan 0.000 0.459 272 D N 1.294 121.746 120.400 0.087 0.000 2.178 272 D HA -0.035 4.606 4.640 0.000 0.000 0.202 272 D C 2.042 178.415 176.300 0.122 0.000 0.974 272 D CA 0.888 54.968 54.000 0.133 0.000 0.841 272 D CB -0.271 40.590 40.800 0.101 0.000 0.953 272 D HN 0.402 nan 8.370 nan 0.000 0.478 273 I N 0.939 121.551 120.570 0.070 0.000 2.202 273 I HA -0.195 3.975 4.170 0.000 0.000 0.242 273 I C 2.592 178.743 176.117 0.057 0.000 1.091 273 I CA 0.663 61.991 61.300 0.047 0.000 1.368 273 I CB -0.858 37.155 38.000 0.023 0.000 1.058 273 I HN 0.054 nan 8.210 nan 0.000 0.410 274 L N -0.120 121.142 121.223 0.065 0.000 2.012 274 L HA -0.302 4.038 4.340 0.000 0.000 0.210 274 L C 2.781 179.730 176.870 0.132 0.000 1.073 274 L CA 1.757 56.645 54.840 0.079 0.000 0.748 274 L CB -1.004 41.099 42.059 0.072 0.000 0.891 274 L HN 0.295 nan 8.230 nan 0.000 0.431 275 H N 0.175 119.279 119.070 0.056 0.000 2.289 275 H HA -0.190 4.366 4.556 0.000 0.000 0.296 275 H C 2.093 177.445 175.328 0.040 0.000 1.091 275 H CA 1.818 57.904 56.048 0.063 0.000 1.274 275 H CB -0.096 29.712 29.762 0.078 0.000 1.364 275 H HN 0.304 nan 8.280 nan 0.000 0.490 276 A N 0.619 123.430 122.820 -0.015 0.000 1.972 276 A HA -0.121 4.199 4.320 0.000 0.000 0.219 276 A C 2.295 179.847 177.584 -0.053 0.000 1.169 276 A CA 1.499 53.489 52.037 -0.079 0.000 0.635 276 A CB -0.325 18.664 19.000 -0.018 0.000 0.810 276 A HN 0.493 nan 8.150 nan 0.000 0.446 277 R N -1.244 119.248 120.500 -0.014 0.000 2.313 277 R HA 0.180 4.520 4.340 0.000 0.000 0.199 277 R C 1.108 177.401 176.300 -0.011 0.000 0.958 277 R CA 0.473 56.567 56.100 -0.010 0.000 1.047 277 R CB -0.155 30.146 30.300 0.003 0.000 0.955 277 R HN 0.661 nan 8.270 nan 0.000 0.481 278 G N 1.723 110.512 108.800 -0.017 0.000 2.176 278 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 278 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 278 G C 0.055 174.965 174.900 0.016 0.000 1.024 278 G CA -0.148 44.944 45.100 -0.013 0.000 0.755 278 G HN 0.276 nan 8.290 nan 0.000 0.507 279 I N 0.525 121.124 120.570 0.049 0.000 2.307 279 I HA 0.348 4.518 4.170 0.000 0.000 0.289 279 I C 0.364 176.550 176.117 0.114 0.000 1.021 279 I CA -1.011 60.332 61.300 0.072 0.000 1.224 279 I CB 1.284 39.331 38.000 0.078 0.000 1.376 279 I HN 0.072 nan 8.210 nan 0.000 0.470 280 L N 8.954 130.224 121.223 0.078 0.000 2.315 280 L HA 0.207 4.547 4.340 0.000 0.000 0.283 280 L C -0.829 176.144 176.870 0.173 0.000 1.089 280 L CA 0.115 54.994 54.840 0.066 0.000 0.833 280 L CB 0.127 42.111 42.059 -0.125 0.000 1.170 280 L HN 0.424 nan 8.230 nan 0.000 0.442 281 Y N 4.949 125.314 120.300 0.108 0.000 2.330 281 Y HA 0.665 5.215 4.550 0.000 0.000 0.336 281 Y C -0.042 175.980 175.900 0.203 0.000 1.036 281 Y CA -0.971 57.207 58.100 0.130 0.000 1.125 281 Y CB 1.221 39.745 38.460 0.107 0.000 1.194 281 Y HN 0.761 nan 8.280 nan 0.000 0.469 282 A N 8.649 131.299 122.820 -0.283 0.000 2.279 282 A HA 0.461 4.781 4.320 0.000 0.000 0.306 282 A C -2.720 174.272 177.584 -0.987 0.000 1.300 282 A CA -1.959 49.852 52.037 -0.378 0.000 0.925 282 A CB -0.291 18.621 19.000 -0.146 0.000 1.152 282 A HN 0.644 nan 8.150 nan 0.000 0.544 283 P HA -0.038 nan 4.420 nan 0.000 0.260 283 P C 0.169 177.080 177.300 -0.649 0.000 1.185 283 P CA 0.377 62.889 63.100 -0.980 0.000 0.763 283 P CB 0.689 31.873 31.700 -0.860 0.000 0.776 284 D N 4.428 124.668 120.400 -0.265 0.000 2.126 284 D HA -0.291 4.349 4.640 0.000 0.000 0.190 284 D C 1.411 177.683 176.300 -0.047 0.000 1.001 284 D CA 1.822 55.797 54.000 -0.041 0.000 0.841 284 D CB -1.504 39.402 40.800 0.177 0.000 0.949 284 D HN 0.503 nan 8.370 nan 0.000 0.446 285 F N -0.082 119.874 119.950 0.009 0.000 2.451 285 F HA 0.085 4.612 4.527 0.000 0.000 0.299 285 F C 1.839 177.624 175.800 -0.025 0.000 1.101 285 F CA 0.270 58.276 58.000 0.010 0.000 1.436 285 F CB -0.604 38.414 39.000 0.030 0.000 1.074 285 F HN -0.056 nan 8.300 nan 0.000 0.553 286 V N 0.794 120.425 119.914 -0.472 0.000 2.436 286 V HA 0.040 4.160 4.120 0.000 0.000 0.240 286 V C 2.844 178.822 176.094 -0.193 0.000 1.040 286 V CA 1.310 63.415 62.300 -0.324 0.000 1.052 286 V CB -0.958 30.559 31.823 -0.510 0.000 0.707 286 V HN 0.440 nan 8.190 nan 0.000 0.469 287 A N 1.980 124.664 122.820 -0.227 0.000 1.902 287 A HA -0.217 4.103 4.320 0.000 0.000 0.217 287 A C 1.784 179.326 177.584 -0.071 0.000 1.181 287 A CA 2.231 54.179 52.037 -0.148 0.000 0.623 287 A CB -0.743 18.162 19.000 -0.159 0.000 0.818 287 A HN 0.766 nan 8.150 nan 0.000 0.443 288 N N -0.296 118.382 118.700 -0.036 0.000 2.268 288 N HA 0.338 5.079 4.740 0.000 0.000 0.204 288 N C 0.888 176.415 175.510 0.030 0.000 1.124 288 N CA 0.807 53.860 53.050 0.004 0.000 0.838 288 N CB -0.331 38.173 38.487 0.027 0.000 0.994 288 N HN 0.265 nan 8.380 nan 0.000 0.489 289 A N 0.003 122.839 122.820 0.028 0.000 2.216 289 A HA 0.168 4.488 4.320 0.000 0.000 0.214 289 A C 2.125 179.743 177.584 0.058 0.000 1.160 289 A CA 0.893 52.962 52.037 0.054 0.000 0.725 289 A CB -1.176 17.854 19.000 0.050 0.000 0.784 289 A HN 0.422 nan 8.150 nan 0.000 0.472 290 G N -0.014 108.813 108.800 0.044 0.000 2.450 290 G HA2 -0.051 3.909 3.960 0.000 0.000 0.220 290 G HA3 -0.051 3.909 3.960 0.000 0.000 0.220 290 G C 1.459 176.417 174.900 0.098 0.000 1.130 290 G CA 1.176 46.314 45.100 0.063 0.000 0.760 290 G HN 0.629 nan 8.290 nan 0.000 0.557 291 G N 1.077 109.924 108.800 0.078 0.000 2.421 291 G HA2 0.034 3.994 3.960 0.000 0.000 0.216 291 G HA3 0.034 3.994 3.960 0.000 0.000 0.216 291 G C 2.046 177.018 174.900 0.120 0.000 1.171 291 G CA 1.527 46.687 45.100 0.100 0.000 0.775 291 G HN 0.634 nan 8.290 nan 0.000 0.543 292 A N 0.517 123.389 122.820 0.085 0.000 1.930 292 A HA 0.130 4.450 4.320 0.000 0.000 0.217 292 A C 2.396 179.979 177.584 -0.001 0.000 1.175 292 A CA 1.094 53.155 52.037 0.040 0.000 0.627 292 A CB -0.307 18.723 19.000 0.051 0.000 0.815 292 A HN 0.377 nan 8.150 nan 0.000 0.443 293 I N -1.237 119.367 120.570 0.058 0.000 2.226 293 I HA -0.288 3.882 4.170 0.000 0.000 0.245 293 I C 2.489 178.647 176.117 0.069 0.000 1.100 293 I CA 1.869 63.217 61.300 0.080 0.000 1.374 293 I CB -0.460 37.629 38.000 0.148 0.000 1.057 293 I HN 0.588 nan 8.210 nan 0.000 0.413 294 H N 1.250 120.333 119.070 0.022 0.000 2.267 294 H HA -0.155 4.402 4.556 0.001 0.000 0.297 294 H C 2.169 177.449 175.328 -0.079 0.000 1.080 294 H CA 1.991 58.047 56.048 0.013 0.000 1.278 294 H CB -0.132 29.661 29.762 0.052 0.000 1.365 294 H HN 0.144 nan 8.280 nan 0.000 0.489 295 L N -0.676 120.487 121.223 -0.100 0.000 2.005 295 L HA -0.134 4.206 4.340 0.000 0.000 0.207 295 L C 2.618 179.122 176.870 -0.610 0.000 1.072 295 L CA 1.096 55.759 54.840 -0.295 0.000 0.744 295 L CB -0.396 41.566 42.059 -0.162 0.000 0.895 295 L HN 0.220 nan 8.230 nan 0.000 0.433 296 V N 0.146 119.710 119.914 -0.583 0.000 2.307 296 V HA -0.160 3.960 4.120 0.000 0.000 0.245 296 V C 2.640 178.346 176.094 -0.646 0.000 1.045 296 V CA 1.897 63.778 62.300 -0.699 0.000 1.024 296 V CB -1.264 30.270 31.823 -0.481 0.000 0.651 296 V HN 0.554 nan 8.190 nan 0.000 0.449 297 G N 0.149 108.616 108.800 -0.556 0.000 2.491 297 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 297 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 297 G C 1.747 176.324 174.900 -0.537 0.000 1.180 297 G CA 0.840 45.498 45.100 -0.735 0.000 0.774 297 G HN 0.419 nan 8.290 nan 0.000 0.562 298 R N 0.342 120.625 120.500 -0.361 0.000 2.062 298 R HA 0.013 4.354 4.340 0.000 0.000 0.229 298 R C 2.490 178.619 176.300 -0.285 0.000 1.128 298 R CA 1.346 57.279 56.100 -0.280 0.000 0.960 298 R CB -0.294 29.805 30.300 -0.337 0.000 0.855 298 R HN 0.486 nan 8.270 nan 0.000 0.432 299 E N 0.135 120.120 120.200 -0.359 0.000 2.230 299 E HA -0.030 4.321 4.350 0.000 0.000 0.192 299 E C 1.832 178.266 176.600 -0.277 0.000 0.987 299 E CA 0.668 56.912 56.400 -0.261 0.000 0.841 299 E CB 0.388 29.988 29.700 -0.168 0.000 0.783 299 E HN 0.085 nan 8.360 nan 0.000 0.481 300 V N 0.659 120.315 119.914 -0.430 0.000 2.788 300 V HA -0.017 4.103 4.120 0.000 0.000 0.241 300 V C 1.825 177.692 176.094 -0.377 0.000 1.083 300 V CA 0.708 62.778 62.300 -0.383 0.000 1.103 300 V CB 0.113 31.666 31.823 -0.449 0.000 0.800 300 V HN 0.175 nan 8.190 nan 0.000 0.476 301 L N 0.512 121.406 121.223 -0.548 0.000 2.585 301 L HA 0.405 4.745 4.340 0.000 0.000 0.226 301 L C 1.695 178.336 176.870 -0.381 0.000 1.113 301 L CA 0.832 55.306 54.840 -0.608 0.000 0.876 301 L CB -0.122 41.181 42.059 -1.261 0.000 1.072 301 L HN 0.539 nan 8.230 nan 0.000 0.468 302 G N -0.911 107.729 108.800 -0.268 0.000 2.153 302 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 302 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 302 G C -0.143 174.817 174.900 0.100 0.000 0.994 302 G CA -0.361 44.697 45.100 -0.069 0.000 0.698 302 G HN 0.160 nan 8.290 nan 0.000 0.521 303 W N 1.698 122.935 121.300 -0.106 0.000 2.158 303 W HA 0.561 5.221 4.660 -0.000 0.000 0.339 303 W C 1.284 177.738 176.519 -0.108 0.000 1.294 303 W CA -0.609 56.677 57.345 -0.099 0.000 1.231 303 W CB 0.309 29.704 29.460 -0.107 0.000 1.143 303 W HN 0.560 nan 8.180 nan 0.000 0.571 304 S N 0.736 116.505 115.700 0.115 0.000 2.645 304 S HA 0.145 4.615 4.470 0.000 0.000 0.266 304 S C 0.915 175.499 174.600 -0.028 0.000 1.258 304 S CA -0.390 57.824 58.200 0.023 0.000 0.990 304 S CB 1.220 64.419 63.200 -0.000 0.000 0.967 304 S HN 0.551 nan 8.310 nan 0.000 0.556 305 E N 0.593 120.752 120.200 -0.067 0.000 2.130 305 E HA -0.163 4.187 4.350 0.000 0.000 0.196 305 E C 2.088 178.479 176.600 -0.349 0.000 0.998 305 E CA 1.408 57.690 56.400 -0.197 0.000 0.806 305 E CB -0.249 29.387 29.700 -0.107 0.000 0.738 305 E HN 0.709 nan 8.360 nan 0.000 0.459 306 S N 0.096 115.717 115.700 -0.133 0.000 2.402 306 S HA -0.092 4.378 4.470 0.000 0.000 0.229 306 S C 2.050 176.614 174.600 -0.060 0.000 1.021 306 S CA 0.721 58.893 58.200 -0.047 0.000 0.974 306 S CB 0.063 63.265 63.200 0.003 0.000 0.800 306 S HN 0.068 nan 8.310 nan 0.000 0.484 307 V N 1.165 121.018 119.914 -0.102 0.000 2.488 307 V HA -0.023 4.097 4.120 0.000 0.000 0.246 307 V C 2.479 178.494 176.094 -0.132 0.000 1.046 307 V CA 1.326 63.517 62.300 -0.180 0.000 1.053 307 V CB -0.387 31.248 31.823 -0.313 0.000 0.679 307 V HN 0.414 nan 8.190 nan 0.000 0.458 308 V N -0.105 119.789 119.914 -0.033 0.000 2.407 308 V HA -0.298 3.822 4.120 0.000 0.000 0.248 308 V C 2.225 178.387 176.094 0.113 0.000 1.055 308 V CA 2.246 64.598 62.300 0.087 0.000 1.049 308 V CB -0.826 31.053 31.823 0.093 0.000 0.662 308 V HN 0.689 nan 8.190 nan 0.000 0.455 309 H N -0.773 118.352 119.070 0.091 0.000 2.353 309 H HA -0.183 4.374 4.556 0.000 0.000 0.300 309 H C 2.405 177.747 175.328 0.023 0.000 1.090 309 H CA 1.346 57.435 56.048 0.070 0.000 1.327 309 H CB 0.192 30.015 29.762 0.101 0.000 1.383 309 H HN 0.358 nan 8.280 nan 0.000 0.508 310 E N 1.332 121.593 120.200 0.102 0.000 2.077 310 E HA -0.155 4.196 4.350 0.000 0.000 0.193 310 E C 2.102 178.695 176.600 -0.012 0.000 0.989 310 E CA 1.142 57.553 56.400 0.018 0.000 0.800 310 E CB 0.045 29.718 29.700 -0.045 0.000 0.746 310 E HN 0.257 nan 8.360 nan 0.000 0.452 311 R N 0.052 120.531 120.500 -0.034 0.000 2.092 311 R HA 0.013 4.353 4.340 0.000 0.000 0.231 311 R C 2.271 178.593 176.300 0.037 0.000 1.119 311 R CA 1.119 57.207 56.100 -0.020 0.000 0.970 311 R CB -0.764 29.534 30.300 -0.004 0.000 0.864 311 R HN 0.285 nan 8.270 nan 0.000 0.440 312 A N 0.824 123.688 122.820 0.073 0.000 1.930 312 A HA -0.077 4.243 4.320 0.000 0.000 0.217 312 A C 2.426 180.022 177.584 0.019 0.000 1.175 312 A CA 1.149 53.220 52.037 0.058 0.000 0.627 312 A CB -0.438 18.610 19.000 0.079 0.000 0.815 312 A HN 0.091 nan 8.150 nan 0.000 0.443 313 V N -0.163 119.765 119.914 0.023 0.000 2.490 313 V HA -0.219 3.902 4.120 0.000 0.000 0.250 313 V C 2.868 178.949 176.094 -0.022 0.000 1.061 313 V CA 1.666 63.967 62.300 0.002 0.000 1.064 313 V CB -0.935 30.897 31.823 0.015 0.000 0.670 313 V HN 0.596 nan 8.190 nan 0.000 0.461 314 A N -0.582 122.226 122.820 -0.021 0.000 2.216 314 A HA -0.069 4.251 4.320 0.000 0.000 0.214 314 A C 2.055 179.612 177.584 -0.046 0.000 1.160 314 A CA 0.972 52.989 52.037 -0.034 0.000 0.725 314 A CB -0.620 18.360 19.000 -0.034 0.000 0.784 314 A HN 0.551 nan 8.150 nan 0.000 0.472 315 I N -0.465 120.078 120.570 -0.045 0.000 2.454 315 I HA -0.209 3.961 4.170 0.000 0.000 0.254 315 I C 2.587 178.641 176.117 -0.105 0.000 1.156 315 I CA 0.975 62.232 61.300 -0.072 0.000 1.433 315 I CB -0.312 37.650 38.000 -0.063 0.000 1.082 315 I HN 0.420 nan 8.210 nan 0.000 0.432 316 G N 0.410 109.157 108.800 -0.089 0.000 2.418 316 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 316 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 316 G C 1.273 176.118 174.900 -0.091 0.000 1.158 316 G CA 1.262 46.308 45.100 -0.090 0.000 0.771 316 G HN 0.412 nan 8.290 nan 0.000 0.545 317 D N -0.305 120.049 120.400 -0.077 0.000 2.117 317 D HA -0.077 4.564 4.640 0.000 0.000 0.198 317 D C 2.521 178.757 176.300 -0.106 0.000 0.982 317 D CA 1.658 55.615 54.000 -0.072 0.000 0.828 317 D CB -0.145 40.624 40.800 -0.052 0.000 0.967 317 D HN 0.222 nan 8.370 nan 0.000 0.464 318 T N 0.086 114.569 114.554 -0.120 0.000 2.746 318 T HA -0.110 4.240 4.350 0.000 0.000 0.267 318 T C 1.992 176.538 174.700 -0.257 0.000 1.039 318 T CA 0.846 62.856 62.100 -0.149 0.000 1.142 318 T CB -0.310 68.483 68.868 -0.125 0.000 0.866 318 T HN 0.159 nan 8.240 nan 0.000 0.444 319 L N 0.863 121.888 121.223 -0.330 0.000 2.083 319 L HA -0.118 4.222 4.340 0.000 0.000 0.209 319 L C 2.397 178.881 176.870 -0.644 0.000 1.083 319 L CA 1.353 55.828 54.840 -0.607 0.000 0.752 319 L CB -0.655 41.064 42.059 -0.566 0.000 0.899 319 L HN 0.363 nan 8.230 nan 0.000 0.433 320 N N -0.771 117.766 118.700 -0.272 0.000 2.149 320 N HA -0.235 4.505 4.740 0.000 0.000 0.188 320 N C 1.810 177.225 175.510 -0.159 0.000 1.019 320 N CA 1.015 53.990 53.050 -0.125 0.000 0.857 320 N CB -0.037 38.435 38.487 -0.026 0.000 0.997 320 N HN 0.437 nan 8.380 nan 0.000 0.426 321 Q N 0.249 119.946 119.800 -0.172 0.000 2.119 321 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 321 Q C 2.154 178.052 176.000 -0.170 0.000 0.972 321 Q CA 0.951 56.676 55.803 -0.129 0.000 0.847 321 Q CB 0.065 28.743 28.738 -0.100 0.000 0.903 321 Q HN 0.244 nan 8.270 nan 0.000 0.433 322 V N 0.388 120.113 119.914 -0.316 0.000 2.307 322 V HA -0.233 3.887 4.120 0.000 0.000 0.245 322 V C 1.864 177.799 176.094 -0.265 0.000 1.045 322 V CA 1.705 63.796 62.300 -0.348 0.000 1.024 322 V CB -0.553 30.926 31.823 -0.572 0.000 0.651 322 V HN 0.253 nan 8.190 nan 0.000 0.449 323 F N 0.687 120.490 119.950 -0.245 0.000 2.216 323 F HA -0.114 4.413 4.527 0.001 0.000 0.300 323 F C 2.423 178.118 175.800 -0.175 0.000 1.085 323 F CA 1.438 59.242 58.000 -0.327 0.000 1.326 323 F CB -0.845 37.640 39.000 -0.858 0.000 1.027 323 F HN 0.278 nan 8.300 nan 0.000 0.497 324 E N 0.986 121.202 120.200 0.027 0.000 2.051 324 E HA -0.208 4.142 4.350 0.000 0.000 0.192 324 E C 2.226 178.862 176.600 0.059 0.000 0.991 324 E CA 1.677 58.118 56.400 0.069 0.000 0.799 324 E CB -0.360 29.361 29.700 0.035 0.000 0.748 324 E HN 0.416 nan 8.360 nan 0.000 0.449 325 I N 0.798 121.380 120.570 0.020 0.000 2.226 325 I HA -0.264 3.906 4.170 0.000 0.000 0.245 325 I C 2.741 178.886 176.117 0.047 0.000 1.100 325 I CA 1.197 62.511 61.300 0.023 0.000 1.374 325 I CB -0.355 37.643 38.000 -0.004 0.000 1.057 325 I HN 0.196 nan 8.210 nan 0.000 0.413 326 S N 0.644 116.382 115.700 0.062 0.000 2.356 326 S HA -0.227 4.244 4.470 0.000 0.000 0.223 326 S C 1.758 176.438 174.600 0.134 0.000 1.032 326 S CA 1.901 60.153 58.200 0.087 0.000 1.005 326 S CB -0.268 63.003 63.200 0.118 0.000 0.867 326 S HN 0.370 nan 8.310 nan 0.000 0.449 327 D N 1.281 121.776 120.400 0.159 0.000 2.117 327 D HA -0.026 4.615 4.640 0.000 0.000 0.198 327 D C 1.905 178.271 176.300 0.110 0.000 0.982 327 D CA 0.915 55.011 54.000 0.159 0.000 0.828 327 D CB -0.600 40.311 40.800 0.184 0.000 0.967 327 D HN 0.413 nan 8.370 nan 0.000 0.464 328 N N 0.852 119.606 118.700 0.089 0.000 2.135 328 N HA -0.098 4.643 4.740 0.000 0.000 0.186 328 N C 1.008 176.553 175.510 0.059 0.000 1.027 328 N CA 0.941 54.030 53.050 0.065 0.000 0.849 328 N CB -0.218 38.300 38.487 0.052 0.000 1.002 328 N HN 0.143 nan 8.380 nan 0.000 0.425 329 D N -0.452 119.983 120.400 0.059 0.000 2.349 329 D HA 0.152 4.792 4.640 0.000 0.000 0.215 329 D C 0.538 176.879 176.300 0.068 0.000 1.016 329 D CA 0.276 54.307 54.000 0.053 0.000 0.870 329 D CB -0.207 40.617 40.800 0.041 0.000 0.917 329 D HN 0.277 nan 8.370 nan 0.000 0.524 330 G N 1.090 109.946 108.800 0.094 0.000 2.350 330 G HA2 -0.151 3.809 3.960 0.000 0.000 0.298 330 G HA3 -0.151 3.809 3.960 0.000 0.000 0.298 330 G C 0.320 175.306 174.900 0.143 0.000 1.037 330 G CA 0.637 45.819 45.100 0.136 0.000 1.074 330 G HN 0.418 nan 8.290 nan 0.000 0.511 331 V N -2.946 117.019 119.914 0.086 0.000 3.126 331 V HA 0.962 5.082 4.120 0.000 0.000 0.314 331 V C 0.774 176.725 176.094 -0.239 0.000 1.138 331 V CA -0.273 62.026 62.300 -0.001 0.000 1.034 331 V CB 1.476 33.302 31.823 0.004 0.000 1.075 331 V HN 1.201 nan 8.190 nan 0.000 0.442 332 T N -1.298 113.047 114.554 -0.348 0.000 2.813 332 T HA 0.343 4.693 4.350 0.000 0.000 0.297 332 T C -1.732 172.851 174.700 -0.196 0.000 1.036 332 T CA -0.720 61.048 62.100 -0.553 0.000 1.044 332 T CB 0.671 69.411 68.868 -0.214 0.000 0.993 332 T HN 0.600 nan 8.240 nan 0.000 0.535 333 P HA -0.107 nan 4.420 nan 0.000 0.216 333 P C 1.375 178.668 177.300 -0.012 0.000 1.150 333 P CA 0.990 64.104 63.100 0.024 0.000 0.837 333 P CB -0.016 31.775 31.700 0.152 0.000 0.786 334 D N -0.245 120.203 120.400 0.080 0.000 2.117 334 D HA -0.185 4.456 4.640 0.000 0.000 0.197 334 D C 1.599 177.981 176.300 0.136 0.000 0.987 334 D CA 1.120 55.205 54.000 0.141 0.000 0.829 334 D CB 0.070 41.033 40.800 0.271 0.000 0.961 334 D HN 0.228 nan 8.370 nan 0.000 0.460 335 E N 0.462 120.707 120.200 0.075 0.000 2.072 335 E HA -0.131 4.220 4.350 0.000 0.000 0.191 335 E C 2.229 178.858 176.600 0.049 0.000 0.985 335 E CA 0.922 57.359 56.400 0.061 0.000 0.801 335 E CB -0.116 29.601 29.700 0.028 0.000 0.750 335 E HN 0.264 nan 8.360 nan 0.000 0.452 336 A N 1.581 124.409 122.820 0.013 0.000 1.933 336 A HA -0.121 4.199 4.320 0.000 0.000 0.218 336 A C 2.401 179.983 177.584 -0.003 0.000 1.175 336 A CA 1.693 53.727 52.037 -0.004 0.000 0.628 336 A CB -0.636 18.348 19.000 -0.028 0.000 0.814 336 A HN 0.290 nan 8.150 nan 0.000 0.444 337 A N -0.384 122.431 122.820 -0.008 0.000 1.969 337 A HA -0.119 4.201 4.320 0.000 0.000 0.218 337 A C 2.212 179.937 177.584 0.234 0.000 1.169 337 A CA 1.421 53.472 52.037 0.023 0.000 0.635 337 A CB -0.393 18.496 19.000 -0.185 0.000 0.810 337 A HN 0.557 nan 8.150 nan 0.000 0.445 338 R N -1.028 119.623 120.500 0.253 0.000 2.092 338 R HA -0.058 4.282 4.340 0.000 0.000 0.231 338 R C 2.196 178.544 176.300 0.080 0.000 1.119 338 R CA 1.694 57.894 56.100 0.167 0.000 0.970 338 R CB -0.598 29.766 30.300 0.106 0.000 0.864 338 R HN 0.484 nan 8.270 nan 0.000 0.440 339 T N 1.573 116.164 114.554 0.061 0.000 2.746 339 T HA -0.126 4.224 4.350 0.000 0.000 0.267 339 T C 1.678 176.394 174.700 0.027 0.000 1.039 339 T CA 1.045 63.164 62.100 0.032 0.000 1.142 339 T CB -0.174 68.707 68.868 0.022 0.000 0.866 339 T HN 0.066 nan 8.240 nan 0.000 0.444 340 L N 1.309 122.549 121.223 0.028 0.000 2.046 340 L HA 0.085 4.425 4.340 0.000 0.000 0.208 340 L C 2.606 179.496 176.870 0.033 0.000 1.077 340 L CA 1.744 56.592 54.840 0.014 0.000 0.747 340 L CB -0.966 41.083 42.059 -0.017 0.000 0.896 340 L HN 0.221 nan 8.230 nan 0.000 0.432 341 A N -0.523 122.340 122.820 0.073 0.000 1.883 341 A HA -0.148 4.172 4.320 0.000 0.000 0.217 341 A C 2.347 179.946 177.584 0.025 0.000 1.186 341 A CA 1.787 53.864 52.037 0.066 0.000 0.624 341 A CB -1.624 17.427 19.000 0.084 0.000 0.822 341 A HN 0.523 nan 8.150 nan 0.000 0.444 342 G N -0.767 108.043 108.800 0.017 0.000 2.402 342 G HA2 -0.203 3.758 3.960 0.000 0.000 0.216 342 G HA3 -0.203 3.758 3.960 0.000 0.000 0.216 342 G C 1.763 176.666 174.900 0.005 0.000 1.162 342 G CA 0.860 45.962 45.100 0.004 0.000 0.777 342 G HN 0.586 nan 8.290 nan 0.000 0.539 343 R N 0.058 120.563 120.500 0.008 0.000 2.073 343 R HA 0.018 4.358 4.340 0.000 0.000 0.234 343 R C 2.759 179.062 176.300 0.006 0.000 1.134 343 R CA 1.125 57.229 56.100 0.005 0.000 0.952 343 R CB -0.302 30.001 30.300 0.004 0.000 0.850 343 R HN 0.259 nan 8.270 nan 0.000 0.433 344 R N 0.366 120.872 120.500 0.009 0.000 2.152 344 R HA -0.024 4.316 4.340 0.000 0.000 0.232 344 R C 1.952 178.257 176.300 0.010 0.000 1.117 344 R CA 1.178 57.284 56.100 0.011 0.000 0.981 344 R CB -0.161 30.148 30.300 0.016 0.000 0.870 344 R HN 0.185 nan 8.270 nan 0.000 0.451 345 A N 0.798 123.623 122.820 0.008 0.000 2.238 345 A HA 0.024 4.344 4.320 0.000 0.000 0.208 345 A C 0.326 177.910 177.584 0.000 0.000 1.177 345 A CA -0.068 51.971 52.037 0.003 0.000 0.804 345 A CB -0.137 18.861 19.000 -0.002 0.000 0.823 345 A HN 0.292 nan 8.150 nan 0.000 0.482 346 R N -0.457 120.044 120.500 0.001 0.000 3.422 346 R HA -0.164 4.177 4.340 0.000 0.000 0.267 346 R C -0.347 175.952 176.300 -0.003 0.000 1.074 346 R CA 0.990 57.090 56.100 -0.000 0.000 0.718 346 R CB -1.935 28.365 30.300 0.000 0.000 1.157 346 R HN 0.776 nan 8.270 nan 0.000 0.440 347 E N 0.000 120.198 120.200 -0.004 0.000 2.725 347 E HA 0.000 4.350 4.350 0.000 0.000 0.291 347 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 347 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 347 E HN 0.000 nan 8.360 nan 0.000 0.440