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 1rvk_1_A DATA FIRST_RESID 2 DATA SEQUENCE IITDVEVRVF RTTTRRHSDS AGHAHPGPAH QVEQAXLTVR TEDGQEGHSF DATA SEQUENCE TAPEIVRPHV IEKFVKKVLI GEDHRDRERL WQDLAHWQRG SAAQLTDRTL DATA SEQUENCE AVVDCALWDL AGRSLGQPVY KLIGGYRDKV LAYGSIXCGD ELEGGLATPE DATA SEQUENCE DYGRFAETLV KRGYKGIKLH TWXPPVSWAP DVKXDLKACA AVREAVGPDI DATA SEQUENCE RLXIDAFHWY SRTDALALGR GLEKLGFDWI EEPXDEQSLS SYKWLSDNLD DATA SEQUENCE IPVVGPESAA GKHWHRAEWI KAGACDILRT GVNDVGGITP ALKTXHLAEA DATA SEQUENCE FGXECEVHGN TAXNLHVVAA TKNCRWYERG LLHPFLEYDD GHDYLKSLSD DATA SEQUENCE PXDRDGFVHV PDRPGLGEDI DFTFIDNNRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.136 176.117 0.031 0.000 1.063 2 I CA 0.000 61.330 61.300 0.050 0.000 1.566 2 I CB 0.000 38.013 38.000 0.021 0.000 1.214 3 I N 4.612 125.201 120.570 0.030 0.000 2.533 3 I HA 0.119 4.289 4.170 0.000 0.000 0.284 3 I C 1.435 177.550 176.117 -0.003 0.000 1.109 3 I CA 0.379 61.682 61.300 0.004 0.000 1.412 3 I CB 1.109 39.115 38.000 0.011 0.000 1.396 3 I HN 0.816 nan 8.210 nan 0.000 0.543 4 T N 0.043 114.588 114.554 -0.015 0.000 2.969 4 T HA 0.232 4.582 4.350 0.000 0.000 0.250 4 T C 0.321 175.016 174.700 -0.009 0.000 1.021 4 T CA -0.113 61.981 62.100 -0.011 0.000 1.003 4 T CB 0.414 69.273 68.868 -0.014 0.000 1.040 4 T HN 0.481 nan 8.240 nan 0.000 0.492 5 D N 0.504 120.895 120.400 -0.014 0.000 2.753 5 D HA 0.535 5.175 4.640 0.000 0.000 0.224 5 D C -1.616 174.680 176.300 -0.007 0.000 1.213 5 D CA -0.414 53.581 54.000 -0.008 0.000 0.833 5 D CB 3.194 43.988 40.800 -0.009 0.000 1.607 5 D HN 0.018 nan 8.370 nan 0.000 0.463 6 V N 1.716 121.632 119.914 0.004 0.000 2.447 6 V HA 0.304 4.424 4.120 0.000 0.000 0.292 6 V C -0.521 175.584 176.094 0.019 0.000 1.021 6 V CA -0.580 61.726 62.300 0.010 0.000 0.850 6 V CB 1.864 33.698 31.823 0.017 0.000 1.005 6 V HN 0.429 nan 8.190 nan 0.000 0.426 7 E N 3.386 123.602 120.200 0.026 0.000 2.288 7 E HA 0.773 5.123 4.350 0.000 0.000 0.268 7 E C -1.534 175.094 176.600 0.047 0.000 0.885 7 E CA -0.913 55.509 56.400 0.036 0.000 0.767 7 E CB 3.228 32.952 29.700 0.040 0.000 1.220 7 E HN 0.357 nan 8.360 nan 0.000 0.427 8 V N 2.197 122.140 119.914 0.049 0.000 2.487 8 V HA 0.440 4.560 4.120 0.000 0.000 0.298 8 V C -0.511 175.626 176.094 0.072 0.000 1.028 8 V CA -0.748 61.586 62.300 0.057 0.000 0.860 8 V CB 1.558 33.411 31.823 0.050 0.000 0.991 8 V HN 0.560 nan 8.190 nan 0.000 0.427 9 R N 3.293 123.853 120.500 0.100 0.000 2.409 9 R HA 0.678 5.018 4.340 0.000 0.000 0.313 9 R C -1.299 175.126 176.300 0.208 0.000 0.953 9 R CA -0.575 55.606 56.100 0.136 0.000 0.849 9 R CB 2.224 32.607 30.300 0.140 0.000 1.171 9 R HN 0.524 nan 8.270 nan 0.000 0.458 10 V N 5.214 125.220 119.914 0.153 0.000 2.439 10 V HA 0.534 4.654 4.120 0.000 0.000 0.282 10 V C -0.310 175.889 176.094 0.176 0.000 1.039 10 V CA -0.490 61.869 62.300 0.099 0.000 0.913 10 V CB 0.642 32.472 31.823 0.011 0.000 0.983 10 V HN 0.622 nan 8.190 nan 0.000 0.460 11 F N 2.412 122.352 119.950 -0.015 0.000 2.692 11 F HA 0.843 5.370 4.527 0.000 0.000 0.320 11 F C -0.509 175.278 175.800 -0.021 0.000 1.123 11 F CA -1.828 56.159 58.000 -0.021 0.000 0.961 11 F CB 1.545 40.543 39.000 -0.004 0.000 1.383 11 F HN 0.248 nan 8.300 nan 0.000 0.483 12 R N 0.607 121.162 120.500 0.091 0.000 2.294 12 R HA 0.565 4.905 4.340 0.000 0.000 0.319 12 R C -0.761 175.673 176.300 0.223 0.000 0.984 12 R CA -0.726 55.378 56.100 0.006 0.000 0.861 12 R CB 1.674 31.983 30.300 0.015 0.000 1.104 12 R HN 0.826 nan 8.270 nan 0.000 0.451 13 T N 1.166 115.784 114.554 0.107 0.000 2.855 13 T HA 0.280 4.630 4.350 0.000 0.000 0.281 13 T C -0.339 174.455 174.700 0.157 0.000 1.007 13 T CA -0.466 61.816 62.100 0.304 0.000 1.009 13 T CB 1.261 70.291 68.868 0.271 0.000 0.983 13 T HN 0.461 nan 8.240 nan 0.000 0.455 14 T N 3.897 118.576 114.554 0.209 0.000 2.743 14 T HA 0.576 4.926 4.350 0.000 0.000 0.293 14 T C -0.167 174.590 174.700 0.095 0.000 0.945 14 T CA -0.341 61.834 62.100 0.125 0.000 1.030 14 T CB 1.013 69.973 68.868 0.153 0.000 0.912 14 T HN 0.727 nan 8.240 nan 0.000 0.483 15 T N 1.965 116.571 114.554 0.085 0.000 2.821 15 T HA 0.436 4.786 4.350 0.000 0.000 0.306 15 T C 0.070 174.895 174.700 0.208 0.000 1.313 15 T CA -0.793 61.372 62.100 0.108 0.000 1.012 15 T CB 1.474 70.390 68.868 0.079 0.000 1.298 15 T HN 0.501 nan 8.240 nan 0.000 0.502 16 R N 0.414 121.018 120.500 0.174 0.000 2.432 16 R HA 0.273 4.613 4.340 0.000 0.000 0.260 16 R C 0.619 177.072 176.300 0.255 0.000 0.935 16 R CA -0.472 55.758 56.100 0.216 0.000 1.080 16 R CB 0.428 30.813 30.300 0.141 0.000 1.155 16 R HN 0.190 nan 8.270 nan 0.000 0.531 17 R N 1.226 121.843 120.500 0.195 0.000 2.265 17 R HA 0.142 4.482 4.340 0.000 0.000 0.314 17 R C -1.070 175.334 176.300 0.173 0.000 1.053 17 R CA 0.157 56.364 56.100 0.179 0.000 0.931 17 R CB 0.368 30.738 30.300 0.117 0.000 1.024 17 R HN 0.110 nan 8.270 nan 0.000 0.457 18 H N -0.105 119.038 119.070 0.122 0.000 2.812 18 H HA 0.448 5.005 4.556 0.000 0.000 0.355 18 H C -0.586 174.812 175.328 0.117 0.000 1.207 18 H CA -0.374 55.752 56.048 0.130 0.000 1.217 18 H CB 1.949 31.735 29.762 0.040 0.000 1.874 18 H HN 0.654 nan 8.280 nan 0.000 0.581 19 S N 0.191 116.041 115.700 0.250 0.000 2.571 19 S HA 0.381 4.851 4.470 0.000 0.000 0.284 19 S C -0.912 173.802 174.600 0.191 0.000 1.128 19 S CA -1.175 57.129 58.200 0.174 0.000 0.970 19 S CB 1.434 64.691 63.200 0.095 0.000 1.039 19 S HN 0.663 nan 8.310 nan 0.000 0.485 20 D N 2.221 122.761 120.400 0.232 0.000 2.414 20 D HA 0.314 4.954 4.640 0.000 0.000 0.259 20 D C 1.083 177.437 176.300 0.090 0.000 1.269 20 D CA -0.541 53.572 54.000 0.188 0.000 1.028 20 D CB -0.211 40.748 40.800 0.265 0.000 1.093 20 D HN 0.333 nan 8.370 nan 0.000 0.545 21 S N -1.151 114.589 115.700 0.066 0.000 2.419 21 S HA -0.091 4.379 4.470 0.000 0.000 0.235 21 S C 1.723 176.316 174.600 -0.012 0.000 1.019 21 S CA 1.022 59.238 58.200 0.026 0.000 0.982 21 S CB -0.473 62.739 63.200 0.020 0.000 0.789 21 S HN 0.632 nan 8.310 nan 0.000 0.490 22 A N -0.018 122.778 122.820 -0.039 0.000 2.275 22 A HA 0.534 4.854 4.320 0.000 0.000 0.212 22 A C 1.567 178.970 177.584 -0.301 0.000 1.201 22 A CA 0.684 52.633 52.037 -0.147 0.000 0.843 22 A CB -0.462 18.472 19.000 -0.111 0.000 0.873 22 A HN 0.811 nan 8.150 nan 0.000 0.492 23 G N -0.872 107.811 108.800 -0.195 0.000 2.141 23 G HA2 -0.190 3.770 3.960 0.000 0.000 0.231 23 G HA3 -0.190 3.770 3.960 0.000 0.000 0.231 23 G C -0.073 174.746 174.900 -0.136 0.000 0.984 23 G CA 0.136 45.153 45.100 -0.139 0.000 0.660 23 G HN 0.647 nan 8.290 nan 0.000 0.525 24 H N 0.637 119.764 119.070 0.096 0.000 2.548 24 H HA 0.647 5.203 4.556 0.000 0.000 0.331 24 H C 0.801 176.009 175.328 -0.201 0.000 1.093 24 H CA 0.184 56.219 56.048 -0.022 0.000 1.367 24 H CB 1.365 31.134 29.762 0.012 0.000 1.455 24 H HN 0.542 nan 8.280 nan 0.000 0.519 25 A N 3.713 126.448 122.820 -0.142 0.000 2.388 25 A HA 0.407 4.727 4.320 0.000 0.000 0.257 25 A C -0.507 176.798 177.584 -0.464 0.000 1.095 25 A CA -0.046 51.887 52.037 -0.174 0.000 0.791 25 A CB 0.013 18.976 19.000 -0.062 0.000 1.029 25 A HN 0.893 nan 8.150 nan 0.000 0.489 26 H N 0.732 119.847 119.070 0.075 0.000 3.046 26 H HA 0.510 5.066 4.556 0.000 0.000 0.361 26 H C -2.799 172.508 175.328 -0.035 0.000 1.235 26 H CA -1.318 54.729 56.048 -0.003 0.000 1.146 26 H CB 2.265 32.031 29.762 0.006 0.000 1.859 26 H HN 0.528 nan 8.280 nan 0.000 0.548 27 P HA 0.354 nan 4.420 nan 0.000 0.284 27 P C -0.353 176.923 177.300 -0.040 0.000 1.253 27 P CA -0.156 62.897 63.100 -0.079 0.000 0.800 27 P CB 2.070 33.562 31.700 -0.346 0.000 0.961 28 G N 2.401 111.198 108.800 -0.005 0.000 2.846 28 G HA2 0.563 4.523 3.960 0.000 0.000 0.299 28 G HA3 0.563 4.523 3.960 0.000 0.000 0.299 28 G C -3.187 171.657 174.900 -0.093 0.000 1.242 28 G CA -1.260 43.678 45.100 -0.270 0.000 0.800 28 G HN 0.211 nan 8.290 nan 0.000 0.538 29 P HA 0.413 nan 4.420 nan 0.000 0.269 29 P C -0.132 177.260 177.300 0.153 0.000 1.215 29 P CA 0.103 63.206 63.100 0.005 0.000 0.780 29 P CB 0.853 32.531 31.700 -0.037 0.000 0.898 30 A N 2.835 125.735 122.820 0.133 0.000 2.488 30 A HA 0.402 4.722 4.320 0.000 0.000 0.249 30 A C 0.118 177.856 177.584 0.257 0.000 1.083 30 A CA 0.384 52.534 52.037 0.188 0.000 0.768 30 A CB -0.815 18.259 19.000 0.123 0.000 1.017 30 A HN 0.860 nan 8.150 nan 0.000 0.496 31 H N -0.401 118.707 119.070 0.062 0.000 2.990 31 H HA 0.600 5.156 4.556 0.000 0.000 0.336 31 H C -1.048 174.285 175.328 0.009 0.000 1.306 31 H CA -1.140 54.929 56.048 0.034 0.000 1.118 31 H CB 0.883 30.662 29.762 0.027 0.000 1.856 31 H HN 0.534 nan 8.280 nan 0.000 0.538 32 Q N 1.480 121.234 119.800 -0.077 0.000 2.278 32 Q HA 0.456 4.796 4.340 0.000 0.000 0.257 32 Q C -0.985 174.826 176.000 -0.314 0.000 0.928 32 Q CA -1.000 54.715 55.803 -0.147 0.000 0.932 32 Q CB 2.723 31.442 28.738 -0.032 0.000 1.221 32 Q HN 0.338 nan 8.270 nan 0.000 0.434 33 V N 2.605 122.326 119.914 -0.321 0.000 2.555 33 V HA 0.202 4.322 4.120 0.000 0.000 0.302 33 V C -0.175 175.771 176.094 -0.245 0.000 1.038 33 V CA -0.838 61.270 62.300 -0.321 0.000 0.887 33 V CB 1.912 33.522 31.823 -0.354 0.000 0.991 33 V HN 0.738 nan 8.190 nan 0.000 0.434 34 E N 2.814 122.883 120.200 -0.219 0.000 2.290 34 E HA 0.333 4.683 4.350 0.000 0.000 0.277 34 E C -0.570 175.825 176.600 -0.341 0.000 1.035 34 E CA -0.122 56.126 56.400 -0.254 0.000 0.873 34 E CB 1.153 30.756 29.700 -0.162 0.000 1.029 34 E HN 0.539 nan 8.360 nan 0.000 0.419 35 Q N 2.005 121.441 119.800 -0.607 0.000 2.394 35 Q HA 0.636 4.976 4.340 0.000 0.000 0.273 35 Q C -1.667 173.979 176.000 -0.590 0.000 1.089 35 Q CA -0.583 54.815 55.803 -0.674 0.000 0.812 35 Q CB 1.905 30.009 28.738 -1.057 0.000 1.353 35 Q HN 0.552 nan 8.270 nan 0.000 0.438 39 T N 4.082 118.668 114.554 0.053 0.000 2.824 39 T HA 0.696 5.046 4.350 0.000 0.000 0.282 39 T C -0.613 174.075 174.700 -0.020 0.000 0.993 39 T CA -0.352 61.782 62.100 0.057 0.000 0.967 39 T CB 2.221 71.200 68.868 0.186 0.000 0.960 39 T HN 0.336 nan 8.240 nan 0.000 0.441 40 V N 3.964 123.822 119.914 -0.094 0.000 2.417 40 V HA 0.608 4.728 4.120 0.000 0.000 0.291 40 V C 0.123 176.142 176.094 -0.124 0.000 1.024 40 V CA -0.864 61.387 62.300 -0.082 0.000 0.861 40 V CB 1.596 33.376 31.823 -0.072 0.000 0.985 40 V HN 0.705 nan 8.190 nan 0.000 0.436 41 R N 2.551 122.997 120.500 -0.089 0.000 2.740 41 R HA 0.747 5.087 4.340 0.000 0.000 0.282 41 R C -0.195 176.049 176.300 -0.093 0.000 0.969 41 R CA -0.302 55.738 56.100 -0.100 0.000 0.918 41 R CB 2.145 32.407 30.300 -0.064 0.000 1.175 41 R HN 0.880 nan 8.270 nan 0.000 0.464 42 T N -0.892 113.592 114.554 -0.117 0.000 2.937 42 T HA 0.249 4.599 4.350 0.000 0.000 0.283 42 T C 0.934 175.600 174.700 -0.057 0.000 1.012 42 T CA -0.831 61.215 62.100 -0.091 0.000 0.997 42 T CB 1.407 70.189 68.868 -0.144 0.000 1.136 42 T HN 0.643 nan 8.240 nan 0.000 0.551 43 E N 0.819 120.999 120.200 -0.033 0.000 2.097 43 E HA -0.209 4.141 4.350 0.000 0.000 0.196 43 E C 1.376 177.960 176.600 -0.027 0.000 1.000 43 E CA 1.684 58.071 56.400 -0.022 0.000 0.804 43 E CB -0.211 29.483 29.700 -0.009 0.000 0.740 43 E HN 0.841 nan 8.360 nan 0.000 0.454 44 D N -0.789 119.591 120.400 -0.032 0.000 2.363 44 D HA -0.001 4.639 4.640 0.000 0.000 0.226 44 D C 1.259 177.534 176.300 -0.041 0.000 1.020 44 D CA 0.806 54.787 54.000 -0.031 0.000 0.892 44 D CB 0.157 40.941 40.800 -0.027 0.000 0.900 44 D HN 0.285 nan 8.370 nan 0.000 0.531 45 G N -0.484 108.285 108.800 -0.052 0.000 2.176 45 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 45 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 45 G C 0.180 175.036 174.900 -0.073 0.000 0.979 45 G CA -0.071 44.996 45.100 -0.056 0.000 0.641 45 G HN 0.388 nan 8.290 nan 0.000 0.530 46 Q N 0.835 120.580 119.800 -0.093 0.000 2.392 46 Q HA 0.446 4.786 4.340 0.000 0.000 0.262 46 Q C 0.327 176.236 176.000 -0.153 0.000 1.003 46 Q CA 0.690 56.424 55.803 -0.116 0.000 0.888 46 Q CB 0.826 29.477 28.738 -0.146 0.000 1.260 46 Q HN 0.722 nan 8.270 nan 0.000 0.435 47 E N -0.431 119.673 120.200 -0.160 0.000 2.369 47 E HA 0.729 5.079 4.350 0.000 0.000 0.270 47 E C -0.810 175.561 176.600 -0.382 0.000 0.909 47 E CA -0.816 55.431 56.400 -0.255 0.000 0.775 47 E CB 2.100 31.677 29.700 -0.206 0.000 1.270 47 E HN 0.653 nan 8.360 nan 0.000 0.445 48 G N 1.304 109.793 108.800 -0.518 0.000 2.591 48 G HA2 0.524 4.484 3.960 0.000 0.000 0.306 48 G HA3 0.524 4.484 3.960 0.000 0.000 0.306 48 G C -1.209 173.335 174.900 -0.594 0.000 1.334 48 G CA -0.364 44.477 45.100 -0.432 0.000 0.981 48 G HN 0.403 nan 8.290 nan 0.000 0.491 49 H N -0.167 118.909 119.070 0.011 0.000 2.865 49 H HA 0.807 5.363 4.556 0.000 0.000 0.372 49 H C -0.984 174.267 175.328 -0.128 0.000 1.173 49 H CA -0.743 55.260 56.048 -0.076 0.000 1.147 49 H CB 2.411 32.119 29.762 -0.090 0.000 1.805 49 H HN 0.545 nan 8.280 nan 0.000 0.553 50 S N 0.771 116.383 115.700 -0.146 0.000 2.543 50 S HA 0.499 4.969 4.470 0.000 0.000 0.274 50 S C -1.720 172.692 174.600 -0.313 0.000 1.149 50 S CA -0.646 57.472 58.200 -0.136 0.000 0.866 50 S CB 0.764 63.977 63.200 0.023 0.000 1.111 50 S HN 0.354 nan 8.310 nan 0.000 0.457 51 F N 1.726 121.735 119.950 0.098 0.000 2.425 51 F HA 0.817 5.344 4.527 0.000 0.000 0.331 51 F C 1.008 176.827 175.800 0.031 0.000 1.085 51 F CA -0.172 57.861 58.000 0.055 0.000 1.028 51 F CB 2.229 41.253 39.000 0.041 0.000 1.177 51 F HN 0.551 nan 8.300 nan 0.000 0.487 52 T N 0.253 114.916 114.554 0.181 0.000 2.677 52 T HA 0.641 4.991 4.350 0.000 0.000 0.305 52 T C -1.568 173.153 174.700 0.035 0.000 1.569 52 T CA -0.549 61.608 62.100 0.095 0.000 0.984 52 T CB 0.732 69.646 68.868 0.077 0.000 1.629 52 T HN 0.819 nan 8.240 nan 0.000 0.494 53 A N 2.147 124.977 122.820 0.017 0.000 2.425 53 A HA 0.573 4.893 4.320 0.000 0.000 0.249 53 A C -1.641 175.937 177.584 -0.010 0.000 1.084 53 A CA -0.921 51.107 52.037 -0.016 0.000 0.781 53 A CB -0.218 18.779 19.000 -0.005 0.000 1.019 53 A HN 0.666 nan 8.150 nan 0.000 0.490 54 P HA -0.218 nan 4.420 nan 0.000 0.217 54 P C 1.127 178.434 177.300 0.010 0.000 1.158 54 P CA 1.496 64.585 63.100 -0.019 0.000 0.887 54 P CB 0.190 31.865 31.700 -0.041 0.000 0.792 55 E N -0.831 119.376 120.200 0.011 0.000 2.209 55 E HA -0.138 4.212 4.350 0.000 0.000 0.196 55 E C 2.026 178.654 176.600 0.047 0.000 0.993 55 E CA 0.934 57.351 56.400 0.028 0.000 0.819 55 E CB -0.660 29.052 29.700 0.020 0.000 0.745 55 E HN 0.385 nan 8.360 nan 0.000 0.477 56 I N 0.554 121.150 120.570 0.043 0.000 2.546 56 I HA -0.152 4.018 4.170 0.000 0.000 0.255 56 I C 1.629 177.787 176.117 0.067 0.000 1.163 56 I CA 0.685 62.018 61.300 0.054 0.000 1.457 56 I CB 0.211 38.240 38.000 0.048 0.000 1.092 56 I HN -0.085 nan 8.210 nan 0.000 0.434 57 V N -1.048 118.904 119.914 0.062 0.000 2.909 57 V HA 0.288 4.408 4.120 0.000 0.000 0.362 57 V C 0.677 176.812 176.094 0.069 0.000 1.356 57 V CA -0.863 61.478 62.300 0.068 0.000 1.195 57 V CB -0.907 30.949 31.823 0.055 0.000 1.256 57 V HN 0.250 nan 8.190 nan 0.000 0.567 58 R N -0.113 120.435 120.500 0.080 0.000 2.774 58 R HA 0.400 4.740 4.340 0.000 0.000 0.269 58 R C -1.812 174.542 176.300 0.091 0.000 1.068 58 R CA -0.830 55.317 56.100 0.078 0.000 1.180 58 R CB -0.540 29.809 30.300 0.082 0.000 1.077 58 R HN 0.085 nan 8.270 nan 0.000 0.513 59 P HA -0.284 nan 4.420 nan 0.000 0.216 59 P C 1.029 178.367 177.300 0.065 0.000 1.157 59 P CA 1.584 64.720 63.100 0.060 0.000 0.880 59 P CB -0.301 31.429 31.700 0.050 0.000 0.791 60 H N -0.275 118.809 119.070 0.023 0.000 2.319 60 H HA -0.121 4.435 4.556 0.000 0.000 0.297 60 H C 1.578 176.932 175.328 0.043 0.000 1.097 60 H CA 1.793 57.849 56.048 0.013 0.000 1.285 60 H CB -0.413 29.369 29.762 0.033 0.000 1.368 60 H HN -0.069 nan 8.280 nan 0.000 0.495 61 V N 1.448 121.431 119.914 0.114 0.000 2.379 61 V HA -0.203 3.917 4.120 0.000 0.000 0.245 61 V C 2.870 179.054 176.094 0.151 0.000 1.044 61 V CA 1.106 63.544 62.300 0.230 0.000 1.036 61 V CB -0.365 31.618 31.823 0.266 0.000 0.664 61 V HN 0.345 nan 8.190 nan 0.000 0.453 62 I N 0.110 120.726 120.570 0.077 0.000 2.202 62 I HA -0.126 4.044 4.170 0.000 0.000 0.242 62 I C 2.627 178.745 176.117 0.002 0.000 1.091 62 I CA 1.522 62.856 61.300 0.056 0.000 1.368 62 I CB -1.153 36.873 38.000 0.044 0.000 1.058 62 I HN 0.369 nan 8.210 nan 0.000 0.410 63 E N 0.701 120.863 120.200 -0.064 0.000 2.072 63 E HA -0.197 4.153 4.350 0.000 0.000 0.190 63 E C 2.148 178.622 176.600 -0.210 0.000 0.982 63 E CA 0.887 57.223 56.400 -0.107 0.000 0.803 63 E CB -0.213 29.425 29.700 -0.104 0.000 0.755 63 E HN 0.452 nan 8.360 nan 0.000 0.453 64 K N -0.692 119.452 120.400 -0.428 0.000 2.228 64 K HA -0.041 4.279 4.320 0.000 0.000 0.202 64 K C 1.270 177.387 176.600 -0.806 0.000 1.051 64 K CA 0.821 56.644 56.287 -0.773 0.000 0.960 64 K CB 0.189 31.904 32.500 -1.309 0.000 0.743 64 K HN -0.025 nan 8.250 nan 0.000 0.458 65 F N -1.539 118.414 119.950 0.005 0.000 2.423 65 F HA 0.071 4.598 4.527 0.000 0.000 0.269 65 F C 1.917 177.837 175.800 0.201 0.000 0.880 65 F CA -0.276 57.848 58.000 0.206 0.000 1.134 65 F CB -0.448 38.649 39.000 0.162 0.000 1.143 65 F HN -0.320 nan 8.300 nan 0.000 0.802 66 V N 1.195 121.284 119.914 0.291 0.000 2.255 66 V HA -0.298 3.822 4.120 0.000 0.000 0.247 66 V C 2.216 178.372 176.094 0.102 0.000 1.051 66 V CA 2.098 64.491 62.300 0.155 0.000 1.018 66 V CB -0.782 31.108 31.823 0.111 0.000 0.641 66 V HN 0.262 nan 8.190 nan 0.000 0.445 67 K N 0.021 120.470 120.400 0.083 0.000 2.057 67 K HA -0.171 4.149 4.320 0.000 0.000 0.207 67 K C 2.222 178.865 176.600 0.073 0.000 1.049 67 K CA 1.365 57.685 56.287 0.055 0.000 0.931 67 K CB -0.234 32.284 32.500 0.030 0.000 0.714 67 K HN 0.433 nan 8.250 nan 0.000 0.440 68 K N 0.432 120.909 120.400 0.128 0.000 2.209 68 K HA -0.105 4.215 4.320 0.000 0.000 0.204 68 K C 1.935 178.620 176.600 0.141 0.000 1.048 68 K CA 1.018 57.417 56.287 0.188 0.000 0.940 68 K CB 0.082 32.794 32.500 0.352 0.000 0.729 68 K HN -0.025 nan 8.250 nan 0.000 0.451 69 V N 1.016 120.962 119.914 0.054 0.000 2.500 69 V HA -0.102 4.018 4.120 0.000 0.000 0.243 69 V C 2.002 178.064 176.094 -0.053 0.000 1.039 69 V CA 1.112 63.347 62.300 -0.108 0.000 1.053 69 V CB -0.163 31.522 31.823 -0.230 0.000 0.695 69 V HN 0.216 nan 8.190 nan 0.000 0.463 70 L N -0.537 120.679 121.223 -0.012 0.000 2.102 70 L HA 0.112 4.453 4.340 0.000 0.000 0.202 70 L C 0.897 177.770 176.870 0.004 0.000 1.076 70 L CA 0.341 55.178 54.840 -0.005 0.000 0.761 70 L CB -0.187 41.875 42.059 0.006 0.000 0.921 70 L HN 0.180 nan 8.230 nan 0.000 0.444 71 I N 1.820 122.397 120.570 0.013 0.000 2.821 71 I HA -0.059 4.111 4.170 0.000 0.000 0.294 71 I C 1.431 177.555 176.117 0.011 0.000 1.210 71 I CA 1.327 62.634 61.300 0.012 0.000 1.430 71 I CB -0.570 37.440 38.000 0.016 0.000 1.356 71 I HN 0.514 nan 8.210 nan 0.000 0.563 72 G N 4.942 113.747 108.800 0.008 0.000 2.159 72 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 72 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 72 G C 0.155 175.058 174.900 0.005 0.000 0.977 72 G CA -0.028 45.077 45.100 0.008 0.000 0.652 72 G HN 0.564 nan 8.290 nan 0.000 0.531 73 E N 0.425 120.628 120.200 0.004 0.000 2.212 73 E HA 0.512 4.862 4.350 0.000 0.000 0.270 73 E C -0.427 176.177 176.600 0.005 0.000 0.956 73 E CA -0.883 55.515 56.400 -0.004 0.000 0.825 73 E CB 0.935 30.626 29.700 -0.015 0.000 1.167 73 E HN 0.112 nan 8.360 nan 0.000 0.400 74 D N 1.665 122.055 120.400 -0.017 0.000 2.382 74 D HA -0.081 4.559 4.640 0.000 0.000 0.259 74 D C 1.082 177.341 176.300 -0.068 0.000 1.224 74 D CA 0.231 54.209 54.000 -0.037 0.000 0.894 74 D CB 0.446 41.196 40.800 -0.082 0.000 1.127 74 D HN 0.641 nan 8.370 nan 0.000 0.487 75 H N 4.372 123.402 119.070 -0.068 0.000 2.489 75 H HA -0.067 4.489 4.556 0.000 0.000 0.293 75 H C 0.880 176.133 175.328 -0.125 0.000 1.066 75 H CA 0.769 56.765 56.048 -0.088 0.000 1.305 75 H CB 0.085 29.797 29.762 -0.084 0.000 1.386 75 H HN 0.414 nan 8.280 nan 0.000 0.551 76 R N 0.500 120.565 120.500 -0.725 0.000 2.276 76 R HA -0.012 4.328 4.340 0.000 0.000 0.203 76 R C 0.068 176.174 176.300 -0.323 0.000 1.017 76 R CA 0.580 56.342 56.100 -0.562 0.000 1.010 76 R CB 0.251 30.237 30.300 -0.524 0.000 0.900 76 R HN 0.234 nan 8.270 nan 0.000 0.469 77 D N 1.099 121.361 120.400 -0.230 0.000 3.032 77 D HA 0.041 4.681 4.640 0.000 0.000 0.241 77 D C 0.813 177.037 176.300 -0.127 0.000 1.196 77 D CA 0.140 54.050 54.000 -0.150 0.000 0.927 77 D CB 0.142 40.882 40.800 -0.101 0.000 1.129 77 D HN 0.118 nan 8.370 nan 0.000 0.458 78 R N 0.164 120.549 120.500 -0.192 0.000 2.117 78 R HA -0.201 4.139 4.340 0.000 0.000 0.243 78 R C 1.776 178.058 176.300 -0.031 0.000 1.143 78 R CA 1.067 57.068 56.100 -0.167 0.000 0.968 78 R CB 0.091 30.157 30.300 -0.390 0.000 0.863 78 R HN 0.132 nan 8.270 nan 0.000 0.444 79 E N 0.939 121.115 120.200 -0.040 0.000 2.072 79 E HA -0.175 4.175 4.350 0.000 0.000 0.191 79 E C 1.955 178.614 176.600 0.098 0.000 0.985 79 E CA 1.339 57.762 56.400 0.038 0.000 0.801 79 E CB -0.043 29.657 29.700 0.000 0.000 0.750 79 E HN 0.159 nan 8.360 nan 0.000 0.452 80 R N -0.195 120.324 120.500 0.033 0.000 2.081 80 R HA -0.063 4.277 4.340 0.000 0.000 0.235 80 R C 2.323 178.633 176.300 0.016 0.000 1.131 80 R CA 1.410 57.524 56.100 0.024 0.000 0.960 80 R CB -0.276 30.015 30.300 -0.015 0.000 0.856 80 R HN 0.262 nan 8.270 nan 0.000 0.436 81 L N -1.072 120.157 121.223 0.010 0.000 2.093 81 L HA -0.148 4.192 4.340 0.000 0.000 0.208 81 L C 2.264 179.144 176.870 0.017 0.000 1.085 81 L CA 1.094 55.924 54.840 -0.017 0.000 0.755 81 L CB -0.548 41.499 42.059 -0.019 0.000 0.904 81 L HN 0.355 nan 8.230 nan 0.000 0.435 82 W N 0.893 122.161 121.300 -0.053 0.000 2.381 82 W HA -0.183 4.477 4.660 0.000 0.000 0.301 82 W C 2.721 179.244 176.519 0.007 0.000 1.205 82 W CA 1.151 58.486 57.345 -0.016 0.000 1.285 82 W CB 0.043 29.503 29.460 -0.001 0.000 1.133 82 W HN 0.070 nan 8.180 nan 0.000 0.521 83 Q N 0.082 120.048 119.800 0.277 0.000 2.170 83 Q HA -0.188 4.152 4.340 0.000 0.000 0.203 83 Q C 1.620 177.592 176.000 -0.047 0.000 0.976 83 Q CA 1.700 57.609 55.803 0.177 0.000 0.858 83 Q CB -0.727 28.150 28.738 0.230 0.000 0.907 83 Q HN 0.375 nan 8.270 nan 0.000 0.433 84 D N 0.249 120.572 120.400 -0.128 0.000 2.117 84 D HA -0.112 4.528 4.640 0.000 0.000 0.197 84 D C 1.910 177.922 176.300 -0.479 0.000 0.987 84 D CA 0.567 54.389 54.000 -0.297 0.000 0.829 84 D CB 0.082 40.663 40.800 -0.365 0.000 0.961 84 D HN 0.102 nan 8.370 nan 0.000 0.460 85 L N 0.942 121.919 121.223 -0.410 0.000 2.056 85 L HA -0.009 4.331 4.340 0.000 0.000 0.207 85 L C 2.400 179.068 176.870 -0.336 0.000 1.078 85 L CA 1.073 55.688 54.840 -0.374 0.000 0.749 85 L CB -1.353 40.499 42.059 -0.345 0.000 0.901 85 L HN -0.076 nan 8.230 nan 0.000 0.433 86 A N -1.482 121.060 122.820 -0.464 0.000 1.933 86 A HA -0.282 4.038 4.320 0.000 0.000 0.218 86 A C 2.339 179.874 177.584 -0.082 0.000 1.175 86 A CA 1.743 53.556 52.037 -0.373 0.000 0.628 86 A CB -0.995 17.705 19.000 -0.500 0.000 0.814 86 A HN 0.643 nan 8.150 nan 0.000 0.444 87 H N -2.765 116.230 119.070 -0.123 0.000 2.456 87 H HA -0.168 4.388 4.556 0.000 0.000 0.296 87 H C 1.204 176.645 175.328 0.189 0.000 1.079 87 H CA 1.338 57.389 56.048 0.005 0.000 1.322 87 H CB -0.084 29.667 29.762 -0.018 0.000 1.388 87 H HN 0.646 nan 8.280 nan 0.000 0.538 88 W N 1.536 122.680 121.300 -0.260 0.000 3.197 88 W HA 0.116 4.776 4.660 0.000 0.000 0.274 88 W C 2.116 178.480 176.519 -0.258 0.000 1.297 88 W CA -0.304 56.871 57.345 -0.284 0.000 1.662 88 W CB -0.100 29.281 29.460 -0.131 0.000 1.106 88 W HN 0.360 nan 8.180 nan 0.000 0.663 89 Q N 0.210 119.986 119.800 -0.041 0.000 2.050 89 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 89 Q C 2.257 178.204 176.000 -0.088 0.000 0.980 89 Q CA 1.520 57.248 55.803 -0.126 0.000 0.840 89 Q CB -0.367 28.305 28.738 -0.109 0.000 0.898 89 Q HN 0.209 nan 8.270 nan 0.000 0.424 90 R N 0.137 120.607 120.500 -0.050 0.000 2.103 90 R HA -0.146 4.194 4.340 0.000 0.000 0.242 90 R C 1.720 177.999 176.300 -0.036 0.000 1.142 90 R CA 1.641 57.719 56.100 -0.037 0.000 0.960 90 R CB -0.364 29.924 30.300 -0.020 0.000 0.858 90 R HN 0.288 nan 8.270 nan 0.000 0.439 91 G N -0.743 108.031 108.800 -0.044 0.000 3.371 91 G HA2 -0.045 3.915 3.960 0.000 0.000 0.248 91 G HA3 -0.045 3.915 3.960 0.000 0.000 0.248 91 G C 0.728 175.627 174.900 -0.002 0.000 1.161 91 G CA 0.248 45.326 45.100 -0.037 0.000 0.796 91 G HN 0.418 nan 8.290 nan 0.000 0.539 92 S N -0.475 115.217 115.700 -0.013 0.000 2.671 92 S HA 0.435 4.905 4.470 0.000 0.000 0.220 92 S C 1.593 176.260 174.600 0.110 0.000 0.951 92 S CA 0.802 59.035 58.200 0.055 0.000 0.932 92 S CB -0.062 62.943 63.200 -0.326 0.000 0.777 92 S HN 1.484 nan 8.310 nan 0.000 0.508 93 A N 0.012 122.866 122.820 0.056 0.000 2.822 93 A HA 0.055 4.375 4.320 0.000 0.000 0.287 93 A C 1.313 178.917 177.584 0.033 0.000 1.479 93 A CA 0.873 52.938 52.037 0.048 0.000 0.779 93 A CB -2.558 16.485 19.000 0.073 0.000 1.022 93 A HN 2.344 nan 8.150 nan 0.000 0.532 94 A N -3.127 119.696 122.820 0.004 0.000 2.979 94 A HA -0.286 4.034 4.320 0.000 0.000 0.260 94 A C 1.277 178.859 177.584 -0.004 0.000 1.282 94 A CA 2.094 54.125 52.037 -0.010 0.000 0.971 94 A CB -1.566 17.432 19.000 -0.003 0.000 1.124 94 A HN 1.413 nan 8.150 nan 0.000 0.826 95 Q N -1.905 117.907 119.800 0.019 0.000 2.391 95 Q HA 0.275 4.615 4.340 0.000 0.000 0.211 95 Q C 0.751 176.724 176.000 -0.045 0.000 0.908 95 Q CA 0.756 56.602 55.803 0.071 0.000 0.920 95 Q CB 0.057 28.972 28.738 0.295 0.000 1.056 95 Q HN 0.949 nan 8.270 nan 0.000 0.523 96 L N 3.016 124.061 121.223 -0.296 0.000 2.315 96 L HA 0.218 4.558 4.340 0.000 0.000 0.278 96 L C -0.019 176.726 176.870 -0.208 0.000 1.088 96 L CA -0.051 54.531 54.840 -0.430 0.000 0.899 96 L CB 0.372 41.886 42.059 -0.908 0.000 1.277 96 L HN 0.037 nan 8.230 nan 0.000 0.431 97 T N -0.921 113.574 114.554 -0.099 0.000 2.847 97 T HA 0.261 4.611 4.350 0.000 0.000 0.279 97 T C 0.831 175.520 174.700 -0.019 0.000 0.984 97 T CA -0.588 61.486 62.100 -0.043 0.000 0.988 97 T CB 0.881 69.746 68.868 -0.004 0.000 1.040 97 T HN 0.464 nan 8.240 nan 0.000 0.528 98 D N -0.003 120.408 120.400 0.019 0.000 2.178 98 D HA -0.062 4.578 4.640 0.000 0.000 0.201 98 D C 2.185 178.532 176.300 0.078 0.000 0.980 98 D CA 0.710 54.749 54.000 0.066 0.000 0.842 98 D CB -0.037 40.824 40.800 0.101 0.000 0.948 98 D HN 0.365 nan 8.370 nan 0.000 0.472 99 R N 0.209 120.745 120.500 0.059 0.000 2.096 99 R HA -0.027 4.313 4.340 0.000 0.000 0.235 99 R C 2.210 178.549 176.300 0.065 0.000 1.127 99 R CA 0.889 57.029 56.100 0.066 0.000 0.968 99 R CB -1.164 29.169 30.300 0.055 0.000 0.861 99 R HN 0.209 nan 8.270 nan 0.000 0.440 100 T N 2.116 116.696 114.554 0.044 0.000 2.777 100 T HA -0.013 4.337 4.350 0.000 0.000 0.266 100 T C 1.877 176.606 174.700 0.048 0.000 1.040 100 T CA 0.546 62.672 62.100 0.043 0.000 1.141 100 T CB -0.041 68.840 68.868 0.021 0.000 0.868 100 T HN 0.018 nan 8.240 nan 0.000 0.444 101 L N 1.073 122.315 121.223 0.032 0.000 2.042 101 L HA -0.079 4.261 4.340 0.000 0.000 0.210 101 L C 2.970 179.943 176.870 0.172 0.000 1.076 101 L CA 1.826 56.694 54.840 0.046 0.000 0.749 101 L CB -1.560 40.494 42.059 -0.010 0.000 0.893 101 L HN 0.265 nan 8.230 nan 0.000 0.432 102 A N -0.335 122.588 122.820 0.173 0.000 1.877 102 A HA -0.146 4.174 4.320 0.000 0.000 0.216 102 A C 2.357 180.035 177.584 0.156 0.000 1.186 102 A CA 1.859 54.005 52.037 0.183 0.000 0.620 102 A CB -0.701 18.384 19.000 0.142 0.000 0.822 102 A HN 0.245 nan 8.150 nan 0.000 0.443 103 V N -0.410 119.576 119.914 0.121 0.000 2.358 103 V HA -0.203 3.917 4.120 0.000 0.000 0.246 103 V C 2.518 178.673 176.094 0.103 0.000 1.047 103 V CA 1.840 64.202 62.300 0.103 0.000 1.035 103 V CB -0.919 30.952 31.823 0.079 0.000 0.658 103 V HN 0.350 nan 8.190 nan 0.000 0.452 104 V N 0.712 120.687 119.914 0.103 0.000 2.307 104 V HA -0.291 3.829 4.120 0.000 0.000 0.245 104 V C 2.336 178.506 176.094 0.128 0.000 1.045 104 V CA 2.465 64.821 62.300 0.092 0.000 1.024 104 V CB -0.692 31.175 31.823 0.073 0.000 0.651 104 V HN 0.636 nan 8.190 nan 0.000 0.449 105 D N -0.779 119.741 120.400 0.199 0.000 2.117 105 D HA -0.181 4.459 4.640 0.000 0.000 0.197 105 D C 2.117 178.603 176.300 0.310 0.000 0.987 105 D CA 1.821 55.983 54.000 0.271 0.000 0.829 105 D CB -0.228 40.804 40.800 0.386 0.000 0.961 105 D HN 0.450 nan 8.370 nan 0.000 0.460 106 C N 0.134 119.587 119.300 0.254 0.000 2.429 106 C HA 0.072 4.532 4.460 0.000 0.000 0.277 106 C C 2.901 178.008 174.990 0.195 0.000 1.262 106 C CA 0.883 60.044 59.018 0.238 0.000 1.733 106 C CB -1.227 26.608 27.740 0.158 0.000 2.010 106 C HN 0.489 nan 8.230 nan 0.000 0.483 107 A N -0.036 122.857 122.820 0.121 0.000 1.933 107 A HA -0.098 4.222 4.320 0.000 0.000 0.218 107 A C 1.940 179.552 177.584 0.047 0.000 1.175 107 A CA 1.433 53.503 52.037 0.055 0.000 0.628 107 A CB -0.483 18.526 19.000 0.015 0.000 0.814 107 A HN 0.449 nan 8.150 nan 0.000 0.444 108 L N -2.319 118.944 121.223 0.065 0.000 2.093 108 L HA -0.078 4.262 4.340 0.000 0.000 0.208 108 L C 2.173 179.048 176.870 0.008 0.000 1.085 108 L CA 1.211 56.057 54.840 0.010 0.000 0.755 108 L CB -1.296 40.737 42.059 -0.044 0.000 0.904 108 L HN 0.641 nan 8.230 nan 0.000 0.435 109 W N -0.053 121.263 121.300 0.026 0.000 2.381 109 W HA -0.209 4.451 4.660 0.000 0.000 0.301 109 W C 2.491 179.006 176.519 -0.007 0.000 1.205 109 W CA 1.255 58.605 57.345 0.009 0.000 1.285 109 W CB -0.236 29.218 29.460 -0.010 0.000 1.133 109 W HN 0.210 nan 8.180 nan 0.000 0.521 110 D N 0.011 120.543 120.400 0.220 0.000 2.144 110 D HA -0.203 4.437 4.640 0.000 0.000 0.199 110 D C 2.038 178.370 176.300 0.053 0.000 0.984 110 D CA 1.242 55.309 54.000 0.113 0.000 0.834 110 D CB -0.254 40.596 40.800 0.084 0.000 0.955 110 D HN -0.008 nan 8.370 nan 0.000 0.465 111 L N 0.367 121.592 121.223 0.003 0.000 2.046 111 L HA 0.013 4.353 4.340 0.000 0.000 0.208 111 L C 2.116 178.969 176.870 -0.029 0.000 1.077 111 L CA 2.179 56.969 54.840 -0.084 0.000 0.747 111 L CB -1.028 40.938 42.059 -0.155 0.000 0.896 111 L HN 0.065 nan 8.230 nan 0.000 0.432 112 A N -0.544 122.326 122.820 0.083 0.000 1.898 112 A HA -0.017 4.303 4.320 0.000 0.000 0.216 112 A C 2.329 179.979 177.584 0.111 0.000 1.181 112 A CA 1.460 53.584 52.037 0.145 0.000 0.620 112 A CB -1.563 17.478 19.000 0.068 0.000 0.819 112 A HN 0.533 nan 8.150 nan 0.000 0.442 113 G N -0.614 108.261 108.800 0.125 0.000 2.404 113 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 113 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 113 G C 1.782 176.727 174.900 0.074 0.000 1.174 113 G CA 0.843 46.009 45.100 0.110 0.000 0.780 113 G HN 0.542 nan 8.290 nan 0.000 0.537 114 R N 0.367 120.902 120.500 0.059 0.000 2.092 114 R HA -0.006 4.334 4.340 0.000 0.000 0.231 114 R C 2.973 179.288 176.300 0.025 0.000 1.119 114 R CA 1.324 57.452 56.100 0.047 0.000 0.970 114 R CB -0.289 30.036 30.300 0.041 0.000 0.864 114 R HN 0.297 nan 8.270 nan 0.000 0.440 115 S N 0.995 116.699 115.700 0.008 0.000 2.399 115 S HA -0.040 4.430 4.470 0.000 0.000 0.231 115 S C 1.754 176.370 174.600 0.027 0.000 1.022 115 S CA 0.971 59.172 58.200 0.001 0.000 0.983 115 S CB 0.006 63.199 63.200 -0.011 0.000 0.803 115 S HN 0.241 nan 8.310 nan 0.000 0.480 116 L N 0.232 121.482 121.223 0.044 0.000 2.585 116 L HA 0.281 4.621 4.340 0.000 0.000 0.226 116 L C 1.431 178.322 176.870 0.035 0.000 1.113 116 L CA 0.237 55.101 54.840 0.040 0.000 0.876 116 L CB -0.367 41.721 42.059 0.048 0.000 1.072 116 L HN 0.437 nan 8.230 nan 0.000 0.468 117 G N 0.718 109.542 108.800 0.040 0.000 2.246 117 G HA2 -0.211 3.749 3.960 0.000 0.000 0.273 117 G HA3 -0.211 3.749 3.960 0.000 0.000 0.273 117 G C -0.064 174.860 174.900 0.040 0.000 1.055 117 G CA -0.080 45.044 45.100 0.040 0.000 0.851 117 G HN 0.324 nan 8.290 nan 0.000 0.500 118 Q N -0.886 118.943 119.800 0.048 0.000 2.356 118 Q HA 0.439 4.779 4.340 0.000 0.000 0.270 118 Q C -2.758 173.278 176.000 0.059 0.000 1.058 118 Q CA -1.936 53.891 55.803 0.039 0.000 0.802 118 Q CB 2.749 31.506 28.738 0.031 0.000 1.303 118 Q HN 0.156 nan 8.270 nan 0.000 0.444 119 P HA 0.045 nan 4.420 nan 0.000 0.271 119 P C 0.916 178.283 177.300 0.112 0.000 1.216 119 P CA -0.107 63.084 63.100 0.151 0.000 0.776 119 P CB 0.870 32.693 31.700 0.204 0.000 0.881 120 V N 3.035 122.990 119.914 0.068 0.000 2.332 120 V HA -0.283 3.837 4.120 0.000 0.000 0.248 120 V C 2.030 178.203 176.094 0.133 0.000 1.055 120 V CA 2.236 64.550 62.300 0.023 0.000 1.038 120 V CB -1.615 30.044 31.823 -0.272 0.000 0.651 120 V HN 0.673 nan 8.190 nan 0.000 0.450 121 Y N 0.227 120.701 120.300 0.291 0.000 2.333 121 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 121 Y C 2.242 178.194 175.900 0.087 0.000 1.144 121 Y CA 1.214 59.401 58.100 0.146 0.000 1.228 121 Y CB -0.446 38.084 38.460 0.116 0.000 0.985 121 Y HN 0.026 nan 8.280 nan 0.000 0.542 122 K N 1.008 121.118 120.400 -0.484 0.000 2.228 122 K HA 0.041 4.361 4.320 0.000 0.000 0.202 122 K C 1.973 178.507 176.600 -0.111 0.000 1.051 122 K CA 0.837 56.879 56.287 -0.409 0.000 0.960 122 K CB -0.270 31.966 32.500 -0.439 0.000 0.743 122 K HN 0.482 nan 8.250 nan 0.000 0.458 123 L N 0.416 121.633 121.223 -0.011 0.000 2.109 123 L HA -0.065 4.275 4.340 0.000 0.000 0.207 123 L C 2.310 179.261 176.870 0.136 0.000 1.086 123 L CA 0.808 55.704 54.840 0.094 0.000 0.760 123 L CB -0.295 41.887 42.059 0.205 0.000 0.910 123 L HN 0.057 nan 8.230 nan 0.000 0.437 124 I N -0.442 120.195 120.570 0.112 0.000 2.252 124 I HA -0.075 4.095 4.170 0.000 0.000 0.245 124 I C 0.813 176.985 176.117 0.092 0.000 1.102 124 I CA 0.924 62.288 61.300 0.107 0.000 1.385 124 I CB -0.278 37.714 38.000 -0.013 0.000 1.064 124 I HN 0.378 nan 8.210 nan 0.000 0.414 125 G N 0.846 109.684 108.800 0.064 0.000 2.951 125 G HA2 0.122 4.082 3.960 0.000 0.000 0.508 125 G HA3 0.122 4.082 3.960 0.000 0.000 0.508 125 G C -0.147 174.813 174.900 0.099 0.000 1.203 125 G CA -0.631 44.506 45.100 0.061 0.000 1.209 125 G HN 0.440 nan 8.290 nan 0.000 0.552 126 G N 0.519 109.361 108.800 0.070 0.000 2.483 126 G HA2 0.491 4.451 3.960 0.000 0.000 0.248 126 G HA3 0.491 4.451 3.960 0.000 0.000 0.248 126 G C 0.405 175.436 174.900 0.218 0.000 1.248 126 G CA 0.306 45.517 45.100 0.186 0.000 0.838 126 G HN 1.140 nan 8.290 nan 0.000 0.566 127 Y N 1.339 121.723 120.300 0.140 0.000 2.609 127 Y HA 0.305 4.855 4.550 0.000 0.000 0.281 127 Y C 1.165 177.104 175.900 0.064 0.000 1.132 127 Y CA 0.233 58.378 58.100 0.075 0.000 1.264 127 Y CB 0.582 39.073 38.460 0.053 0.000 1.325 127 Y HN 0.612 nan 8.280 nan 0.000 0.514 128 R N -0.322 120.174 120.500 -0.006 0.000 2.626 128 R HA 0.320 4.660 4.340 0.000 0.000 0.274 128 R C -0.975 175.287 176.300 -0.063 0.000 1.031 128 R CA -0.434 55.595 56.100 -0.119 0.000 0.898 128 R CB 1.304 31.542 30.300 -0.103 0.000 1.222 128 R HN -0.027 nan 8.270 nan 0.000 0.455 129 D N 1.282 121.641 120.400 -0.069 0.000 2.333 129 D HA -0.007 4.633 4.640 0.000 0.000 0.208 129 D C -0.143 176.033 176.300 -0.208 0.000 0.984 129 D CA 0.994 54.949 54.000 -0.075 0.000 0.873 129 D CB 0.563 41.383 40.800 0.034 0.000 0.935 129 D HN 0.546 nan 8.370 nan 0.000 0.521 130 K N -0.475 119.789 120.400 -0.226 0.000 2.508 130 K HA 0.635 4.955 4.320 0.000 0.000 0.260 130 K C -1.388 175.172 176.600 -0.067 0.000 0.949 130 K CA -0.934 55.177 56.287 -0.294 0.000 0.834 130 K CB 3.251 35.393 32.500 -0.597 0.000 1.365 130 K HN -0.180 nan 8.250 nan 0.000 0.437 131 V N 2.828 122.764 119.914 0.036 0.000 3.048 131 V HA 0.357 4.477 4.120 0.000 0.000 0.303 131 V C -1.317 174.808 176.094 0.052 0.000 1.214 131 V CA -1.060 61.308 62.300 0.114 0.000 0.984 131 V CB 2.014 33.860 31.823 0.038 0.000 1.054 131 V HN 0.820 nan 8.190 nan 0.000 0.430 132 L N 4.900 126.049 121.223 -0.122 0.000 2.485 132 L HA 0.598 4.938 4.340 0.000 0.000 0.275 132 L C 0.544 177.554 176.870 0.234 0.000 1.207 132 L CA 0.657 55.351 54.840 -0.242 0.000 0.855 132 L CB 0.991 42.834 42.059 -0.359 0.000 1.114 132 L HN 0.875 nan 8.230 nan 0.000 0.485 133 A N 2.934 125.926 122.820 0.287 0.000 2.374 133 A HA 0.699 5.019 4.320 0.000 0.000 0.317 133 A C -1.208 176.542 177.584 0.277 0.000 1.094 133 A CA -0.532 51.705 52.037 0.334 0.000 0.765 133 A CB 1.252 20.431 19.000 0.299 0.000 1.268 133 A HN 0.589 nan 8.150 nan 0.000 0.438 134 Y N -0.143 120.075 120.300 -0.137 0.000 2.420 134 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 134 Y C 0.487 176.085 175.900 -0.503 0.000 1.094 134 Y CA -1.341 56.422 58.100 -0.561 0.000 1.126 134 Y CB 0.960 38.662 38.460 -1.263 0.000 1.217 134 Y HN 0.714 nan 8.280 nan 0.000 0.462 135 G N 1.615 110.022 108.800 -0.655 0.000 2.365 135 G HA2 0.317 4.277 3.960 0.000 0.000 0.293 135 G HA3 0.317 4.277 3.960 0.000 0.000 0.293 135 G C -0.737 173.917 174.900 -0.411 0.000 1.128 135 G CA -0.624 43.832 45.100 -1.074 0.000 0.971 135 G HN 0.674 nan 8.290 nan 0.000 0.422 136 S N 2.943 118.496 115.700 -0.245 0.000 2.399 136 S HA 0.394 4.864 4.470 0.000 0.000 0.301 136 S C 0.931 175.568 174.600 0.063 0.000 1.093 136 S CA -0.722 57.507 58.200 0.049 0.000 1.077 136 S CB -0.233 63.042 63.200 0.125 0.000 0.980 136 S HN 0.418 nan 8.310 nan 0.000 0.494 140 G N 0.998 109.733 108.800 -0.110 0.000 2.664 140 G HA2 0.511 4.471 3.960 0.000 0.000 0.242 140 G HA3 0.511 4.471 3.960 0.000 0.000 0.242 140 G C -0.574 174.443 174.900 0.196 0.000 1.225 140 G CA 0.570 45.509 45.100 -0.268 0.000 0.849 140 G HN 0.939 nan 8.290 nan 0.000 0.581 141 D N -2.021 118.577 120.400 0.330 0.000 2.904 141 D HA 0.374 5.014 4.640 0.000 0.000 0.290 141 D C -0.145 176.363 176.300 0.347 0.000 1.180 141 D CA -0.706 53.447 54.000 0.256 0.000 1.065 141 D CB 1.031 41.906 40.800 0.124 0.000 1.386 141 D HN 0.346 nan 8.370 nan 0.000 0.599 142 E N -0.928 119.380 120.200 0.180 0.000 2.887 142 E HA 0.241 4.591 4.350 0.000 0.000 0.206 142 E C -0.664 176.027 176.600 0.151 0.000 0.983 142 E CA -0.412 56.103 56.400 0.192 0.000 1.141 142 E CB 0.593 30.372 29.700 0.131 0.000 1.061 142 E HN 0.119 nan 8.360 nan 0.000 0.468 143 L N 1.949 123.269 121.223 0.162 0.000 2.278 143 L HA 0.173 4.513 4.340 0.000 0.000 0.287 143 L C 0.489 177.492 176.870 0.221 0.000 1.072 143 L CA -0.141 54.816 54.840 0.196 0.000 0.819 143 L CB 0.651 42.868 42.059 0.265 0.000 1.176 143 L HN 0.102 nan 8.230 nan 0.000 0.435 144 E N 2.475 122.795 120.200 0.200 0.000 2.480 144 E HA 0.226 4.576 4.350 0.000 0.000 0.258 144 E C 1.158 177.912 176.600 0.257 0.000 0.984 144 E CA 0.951 57.458 56.400 0.177 0.000 0.930 144 E CB 0.246 30.019 29.700 0.121 0.000 0.936 144 E HN 0.834 nan 8.360 nan 0.000 0.466 145 G N 2.784 111.702 108.800 0.195 0.000 2.205 145 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 145 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 145 G C 0.620 175.603 174.900 0.139 0.000 0.980 145 G CA 0.388 45.615 45.100 0.211 0.000 0.632 145 G HN 0.798 nan 8.290 nan 0.000 0.533 146 G N -0.323 108.474 108.800 -0.006 0.000 2.722 146 G HA2 0.499 4.460 3.960 0.000 0.000 0.201 146 G HA3 0.499 4.460 3.960 0.000 0.000 0.201 146 G C 0.684 175.253 174.900 -0.552 0.000 1.926 146 G CA 0.394 45.127 45.100 -0.611 0.000 0.872 146 G HN 0.796 nan 8.290 nan 0.000 0.581 147 L N 1.042 122.067 121.223 -0.330 0.000 3.025 147 L HA 0.404 4.744 4.340 0.000 0.000 0.307 147 L C 1.447 178.473 176.870 0.259 0.000 1.303 147 L CA -0.260 54.377 54.840 -0.339 0.000 0.817 147 L CB 1.378 43.036 42.059 -0.668 0.000 1.227 147 L HN 0.426 nan 8.230 nan 0.000 0.571 148 A N -0.486 122.535 122.820 0.335 0.000 2.030 148 A HA 0.182 4.502 4.320 0.000 0.000 0.215 148 A C 1.108 179.029 177.584 0.562 0.000 1.164 148 A CA 1.232 53.575 52.037 0.509 0.000 0.697 148 A CB 0.082 19.248 19.000 0.278 0.000 0.827 148 A HN 0.425 nan 8.150 nan 0.000 0.457 149 T N -5.852 109.012 114.554 0.517 0.000 2.887 149 T HA 0.548 4.898 4.350 0.000 0.000 0.292 149 T C -2.587 172.477 174.700 0.606 0.000 1.087 149 T CA -1.646 60.697 62.100 0.405 0.000 1.009 149 T CB 1.737 70.713 68.868 0.181 0.000 1.203 149 T HN -0.161 nan 8.240 nan 0.000 0.518 150 P HA -0.028 nan 4.420 nan 0.000 0.216 150 P C 1.117 178.613 177.300 0.326 0.000 1.150 150 P CA 1.049 64.407 63.100 0.429 0.000 0.837 150 P CB 0.070 31.902 31.700 0.221 0.000 0.786 151 E N -0.599 119.735 120.200 0.224 0.000 2.110 151 E HA -0.174 4.176 4.350 0.000 0.000 0.193 151 E C 1.685 178.389 176.600 0.172 0.000 0.988 151 E CA 1.140 57.638 56.400 0.164 0.000 0.804 151 E CB -0.927 28.839 29.700 0.110 0.000 0.745 151 E HN 0.277 nan 8.360 nan 0.000 0.458 152 D N -0.619 119.897 120.400 0.192 0.000 2.178 152 D HA -0.156 4.484 4.640 0.000 0.000 0.201 152 D C 1.597 177.928 176.300 0.052 0.000 0.980 152 D CA 0.967 55.020 54.000 0.090 0.000 0.842 152 D CB -0.218 40.603 40.800 0.034 0.000 0.948 152 D HN 0.297 nan 8.370 nan 0.000 0.472 153 Y N 0.977 121.328 120.300 0.085 0.000 2.263 153 Y HA -0.025 4.525 4.550 0.000 0.000 0.292 153 Y C 2.628 178.576 175.900 0.079 0.000 1.130 153 Y CA 1.331 59.471 58.100 0.066 0.000 1.179 153 Y CB -0.531 37.946 38.460 0.029 0.000 0.998 153 Y HN -0.011 nan 8.280 nan 0.000 0.532 154 G N -0.171 108.769 108.800 0.233 0.000 2.418 154 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 154 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 154 G C 1.830 176.793 174.900 0.104 0.000 1.158 154 G CA 0.628 45.813 45.100 0.141 0.000 0.771 154 G HN 0.145 nan 8.290 nan 0.000 0.545 155 R N -0.422 120.146 120.500 0.113 0.000 2.075 155 R HA 0.017 4.357 4.340 0.000 0.000 0.232 155 R C 2.218 178.600 176.300 0.138 0.000 1.126 155 R CA 0.621 56.782 56.100 0.102 0.000 0.963 155 R CB -1.081 29.275 30.300 0.094 0.000 0.858 155 R HN 0.437 nan 8.270 nan 0.000 0.435 156 F N 1.648 121.560 119.950 -0.064 0.000 2.186 156 F HA -0.034 4.493 4.527 0.000 0.000 0.299 156 F C 2.179 177.937 175.800 -0.070 0.000 1.090 156 F CA 0.725 58.663 58.000 -0.103 0.000 1.307 156 F CB -0.561 38.305 39.000 -0.224 0.000 1.019 156 F HN 0.014 nan 8.300 nan 0.000 0.489 157 A N 0.103 122.879 122.820 -0.073 0.000 1.940 157 A HA -0.216 4.104 4.320 0.000 0.000 0.219 157 A C 2.172 179.672 177.584 -0.140 0.000 1.176 157 A CA 1.873 53.807 52.037 -0.173 0.000 0.631 157 A CB -0.852 18.109 19.000 -0.065 0.000 0.814 157 A HN 0.532 nan 8.150 nan 0.000 0.446 158 E N -0.929 119.238 120.200 -0.055 0.000 2.077 158 E HA -0.138 4.212 4.350 0.000 0.000 0.193 158 E C 2.045 178.620 176.600 -0.041 0.000 0.989 158 E CA 1.589 57.971 56.400 -0.030 0.000 0.800 158 E CB -0.334 29.371 29.700 0.009 0.000 0.746 158 E HN 0.601 nan 8.360 nan 0.000 0.452 159 T N 1.560 116.085 114.554 -0.048 0.000 2.788 159 T HA -0.101 4.249 4.350 0.000 0.000 0.268 159 T C 1.934 176.581 174.700 -0.089 0.000 1.044 159 T CA 0.775 62.855 62.100 -0.033 0.000 1.139 159 T CB -0.114 68.784 68.868 0.049 0.000 0.867 159 T HN 0.093 nan 8.240 nan 0.000 0.454 160 L N 0.583 121.665 121.223 -0.236 0.000 2.093 160 L HA -0.036 4.304 4.340 0.000 0.000 0.208 160 L C 2.608 179.501 176.870 0.038 0.000 1.085 160 L CA 0.684 55.440 54.840 -0.140 0.000 0.755 160 L CB -0.623 41.173 42.059 -0.438 0.000 0.904 160 L HN 0.144 nan 8.230 nan 0.000 0.435 161 V N 0.200 120.094 119.914 -0.035 0.000 2.358 161 V HA -0.289 3.831 4.120 0.000 0.000 0.246 161 V C 2.576 178.671 176.094 0.001 0.000 1.047 161 V CA 1.784 64.081 62.300 -0.006 0.000 1.035 161 V CB -0.492 31.314 31.823 -0.029 0.000 0.658 161 V HN 0.440 nan 8.190 nan 0.000 0.452 162 K N 0.358 120.756 120.400 -0.004 0.000 2.097 162 K HA -0.258 4.062 4.320 0.000 0.000 0.206 162 K C 2.305 178.903 176.600 -0.003 0.000 1.049 162 K CA 1.659 57.946 56.287 0.001 0.000 0.933 162 K CB -0.102 32.403 32.500 0.008 0.000 0.717 162 K HN 0.237 nan 8.250 nan 0.000 0.442 163 R N -0.544 119.957 120.500 0.001 0.000 2.152 163 R HA -0.078 4.262 4.340 0.000 0.000 0.232 163 R C 1.167 177.396 176.300 -0.117 0.000 1.117 163 R CA 1.937 58.016 56.100 -0.034 0.000 0.981 163 R CB -0.152 30.152 30.300 0.007 0.000 0.870 163 R HN 0.488 nan 8.270 nan 0.000 0.451 164 G N -3.104 105.638 108.800 -0.096 0.000 2.260 164 G HA2 -0.213 3.747 3.960 0.000 0.000 0.179 164 G HA3 -0.213 3.747 3.960 0.000 0.000 0.179 164 G C -0.567 174.254 174.900 -0.132 0.000 1.002 164 G CA -0.138 44.891 45.100 -0.118 0.000 0.677 164 G HN 0.203 nan 8.290 nan 0.000 0.486 165 Y N 1.674 121.932 120.300 -0.069 0.000 2.717 165 Y HA 0.327 4.877 4.550 0.000 0.000 0.330 165 Y C 1.798 177.658 175.900 -0.065 0.000 1.217 165 Y CA 1.003 59.051 58.100 -0.087 0.000 1.506 165 Y CB 0.754 39.123 38.460 -0.153 0.000 1.268 165 Y HN 0.075 nan 8.280 nan 0.000 0.561 166 K N 1.970 122.460 120.400 0.150 0.000 2.367 166 K HA 0.227 4.547 4.320 0.000 0.000 0.194 166 K C 0.657 177.354 176.600 0.161 0.000 1.027 166 K CA 0.352 56.726 56.287 0.145 0.000 1.075 166 K CB 0.528 33.121 32.500 0.155 0.000 0.845 166 K HN 0.809 nan 8.250 nan 0.000 0.529 167 G N 0.776 109.559 108.800 -0.028 0.000 2.659 167 G HA2 0.671 4.631 3.960 0.000 0.000 0.296 167 G HA3 0.671 4.631 3.960 0.000 0.000 0.296 167 G C -1.351 173.256 174.900 -0.489 0.000 1.369 167 G CA -0.581 44.252 45.100 -0.444 0.000 0.937 167 G HN -0.009 nan 8.290 nan 0.000 0.485 168 I N 0.432 120.664 120.570 -0.563 0.000 2.607 168 I HA 0.415 4.585 4.170 0.000 0.000 0.290 168 I C -0.582 175.195 176.117 -0.567 0.000 1.129 168 I CA -0.748 60.258 61.300 -0.490 0.000 1.042 168 I CB 2.820 40.596 38.000 -0.374 0.000 1.242 168 I HN 0.346 nan 8.210 nan 0.000 0.421 169 K N 6.859 126.985 120.400 -0.457 0.000 2.323 169 K HA 0.662 4.982 4.320 0.000 0.000 0.259 169 K C -1.504 174.982 176.600 -0.192 0.000 0.947 169 K CA -0.567 55.450 56.287 -0.448 0.000 0.819 169 K CB 1.515 33.673 32.500 -0.569 0.000 1.109 169 K HN 0.554 nan 8.250 nan 0.000 0.429 170 L N 4.074 125.207 121.223 -0.150 0.000 2.307 170 L HA 0.358 4.698 4.340 0.000 0.000 0.282 170 L C -0.533 176.262 176.870 -0.125 0.000 1.051 170 L CA -0.887 53.934 54.840 -0.033 0.000 0.804 170 L CB 1.110 43.123 42.059 -0.077 0.000 1.197 170 L HN 0.661 nan 8.230 nan 0.000 0.431 171 H N 0.499 119.578 119.070 0.015 0.000 2.551 171 H HA 0.314 4.870 4.556 0.000 0.000 0.321 171 H C 0.230 175.486 175.328 -0.120 0.000 1.028 171 H CA -0.354 55.677 56.048 -0.028 0.000 1.215 171 H CB 1.394 31.157 29.762 0.001 0.000 1.414 171 H HN 0.642 nan 8.280 nan 0.000 0.480 172 T N -0.173 114.310 114.554 -0.119 0.000 2.865 172 T HA 0.179 4.529 4.350 0.000 0.000 0.302 172 T C 0.678 175.264 174.700 -0.189 0.000 1.078 172 T CA -1.002 60.908 62.100 -0.316 0.000 0.942 172 T CB 0.756 69.521 68.868 -0.172 0.000 1.387 172 T HN 0.391 nan 8.240 nan 0.000 0.557 176 P HA 0.037 nan 4.420 nan 0.000 0.259 176 P C 0.353 177.619 177.300 -0.056 0.000 1.307 176 P CA 0.066 63.178 63.100 0.019 0.000 0.768 176 P CB 0.089 31.805 31.700 0.026 0.000 1.199 177 V N 1.250 121.104 119.914 -0.100 0.000 2.493 177 V HA -0.100 4.020 4.120 0.000 0.000 0.292 177 V C 1.894 177.777 176.094 -0.351 0.000 1.016 177 V CA 0.662 62.812 62.300 -0.250 0.000 1.097 177 V CB -0.031 31.572 31.823 -0.367 0.000 0.947 177 V HN 0.211 nan 8.190 nan 0.000 0.479 178 S N 5.273 120.829 115.700 -0.239 0.000 2.426 178 S HA -0.261 4.209 4.470 0.000 0.000 0.259 178 S C 1.394 175.930 174.600 -0.107 0.000 1.096 178 S CA 2.668 60.796 58.200 -0.121 0.000 1.219 178 S CB -0.359 62.852 63.200 0.018 0.000 1.124 178 S HN 1.006 nan 8.310 nan 0.000 0.436 179 W N 1.738 123.005 121.300 -0.055 0.000 3.197 179 W HA 0.641 5.301 4.660 0.000 0.000 0.274 179 W C 0.560 177.029 176.519 -0.082 0.000 1.297 179 W CA -0.123 57.176 57.345 -0.077 0.000 1.662 179 W CB -0.638 28.755 29.460 -0.112 0.000 1.106 179 W HN 0.230 nan 8.180 nan 0.000 0.663 180 A N 3.993 126.453 122.820 -0.602 0.000 2.386 180 A HA 0.433 4.753 4.320 0.000 0.000 0.248 180 A C -1.834 175.564 177.584 -0.312 0.000 1.082 180 A CA -0.950 50.796 52.037 -0.485 0.000 0.789 180 A CB -0.260 18.376 19.000 -0.606 0.000 1.025 180 A HN 0.026 nan 8.150 nan 0.000 0.490 181 P HA 0.427 nan 4.420 nan 0.000 0.283 181 P C -1.513 175.854 177.300 0.112 0.000 1.271 181 P CA -0.294 62.648 63.100 -0.263 0.000 0.841 181 P CB 1.540 32.745 31.700 -0.825 0.000 1.122 182 D N 0.814 121.419 120.400 0.342 0.000 2.478 182 D HA 0.094 4.734 4.640 0.000 0.000 0.240 182 D C 1.042 177.514 176.300 0.288 0.000 1.364 182 D CA -0.522 53.669 54.000 0.319 0.000 0.987 182 D CB 2.058 43.057 40.800 0.330 0.000 1.328 182 D HN -0.126 nan 8.370 nan 0.000 0.584 183 V N 3.883 123.896 119.914 0.165 0.000 2.332 183 V HA -0.202 3.918 4.120 0.000 0.000 0.248 183 V C 1.605 177.715 176.094 0.025 0.000 1.055 183 V CA 1.480 63.789 62.300 0.014 0.000 1.038 183 V CB -0.365 31.354 31.823 -0.174 0.000 0.651 183 V HN 0.461 nan 8.190 nan 0.000 0.450 187 L N 1.240 122.471 121.223 0.013 0.000 2.141 187 L HA -0.009 4.331 4.340 0.000 0.000 0.209 187 L C 2.158 179.006 176.870 -0.037 0.000 1.094 187 L CA 1.139 55.938 54.840 -0.067 0.000 0.763 187 L CB -0.159 41.853 42.059 -0.077 0.000 0.908 187 L HN -0.028 nan 8.230 nan 0.000 0.437 188 K N -0.045 120.364 120.400 0.015 0.000 2.097 188 K HA -0.125 4.195 4.320 0.000 0.000 0.205 188 K C 2.232 178.873 176.600 0.069 0.000 1.050 188 K CA 1.265 57.571 56.287 0.031 0.000 0.938 188 K CB -0.178 32.337 32.500 0.025 0.000 0.718 188 K HN 0.275 nan 8.250 nan 0.000 0.442 189 A N 1.108 123.990 122.820 0.103 0.000 1.877 189 A HA -0.178 4.142 4.320 0.000 0.000 0.216 189 A C 2.442 180.025 177.584 -0.002 0.000 1.186 189 A CA 1.434 53.495 52.037 0.041 0.000 0.620 189 A CB -0.965 17.898 19.000 -0.228 0.000 0.822 189 A HN 0.394 nan 8.150 nan 0.000 0.443 190 C N -0.974 118.300 119.300 -0.044 0.000 2.429 190 C HA 0.030 4.490 4.460 0.000 0.000 0.277 190 C C 3.323 178.372 174.990 0.098 0.000 1.262 190 C CA 0.848 59.871 59.018 0.009 0.000 1.733 190 C CB -1.361 26.151 27.740 -0.380 0.000 2.010 190 C HN 0.698 nan 8.230 nan 0.000 0.483 191 A N 0.441 123.274 122.820 0.023 0.000 1.898 191 A HA 0.094 4.414 4.320 0.000 0.000 0.216 191 A C 2.365 179.992 177.584 0.072 0.000 1.181 191 A CA 1.991 54.055 52.037 0.046 0.000 0.620 191 A CB -0.875 18.132 19.000 0.011 0.000 0.819 191 A HN 0.569 nan 8.150 nan 0.000 0.442 192 A N -0.552 122.315 122.820 0.078 0.000 1.902 192 A HA -0.011 4.309 4.320 0.000 0.000 0.217 192 A C 2.229 179.869 177.584 0.094 0.000 1.181 192 A CA 1.840 53.930 52.037 0.089 0.000 0.623 192 A CB -0.884 18.188 19.000 0.120 0.000 0.818 192 A HN 0.380 nan 8.150 nan 0.000 0.443 193 V N 0.052 120.033 119.914 0.111 0.000 2.358 193 V HA -0.213 3.907 4.120 0.000 0.000 0.246 193 V C 2.671 178.796 176.094 0.052 0.000 1.047 193 V CA 2.284 64.636 62.300 0.086 0.000 1.035 193 V CB -0.794 31.084 31.823 0.092 0.000 0.658 193 V HN 0.659 nan 8.190 nan 0.000 0.452 194 R N 1.137 121.694 120.500 0.095 0.000 2.081 194 R HA -0.202 4.138 4.340 0.000 0.000 0.235 194 R C 2.117 178.440 176.300 0.038 0.000 1.131 194 R CA 2.158 58.298 56.100 0.066 0.000 0.960 194 R CB -0.704 29.684 30.300 0.147 0.000 0.856 194 R HN 0.533 nan 8.270 nan 0.000 0.436 195 E N -0.205 120.024 120.200 0.048 0.000 2.110 195 E HA -0.066 4.284 4.350 0.000 0.000 0.193 195 E C 1.656 178.271 176.600 0.025 0.000 0.988 195 E CA 1.687 58.108 56.400 0.034 0.000 0.804 195 E CB -0.353 29.370 29.700 0.038 0.000 0.745 195 E HN 0.421 nan 8.360 nan 0.000 0.458 196 A N -0.022 122.815 122.820 0.028 0.000 1.970 196 A HA -0.034 4.286 4.320 0.000 0.000 0.216 196 A C 2.268 179.854 177.584 0.003 0.000 1.170 196 A CA 1.521 53.571 52.037 0.021 0.000 0.645 196 A CB -0.401 18.617 19.000 0.031 0.000 0.816 196 A HN 0.346 nan 8.150 nan 0.000 0.447 197 V N -4.115 115.792 119.914 -0.012 0.000 3.565 197 V HA 0.550 4.670 4.120 0.000 0.000 0.260 197 V C 1.099 177.177 176.094 -0.026 0.000 1.231 197 V CA 0.491 62.774 62.300 -0.030 0.000 1.100 197 V CB -1.077 30.709 31.823 -0.063 0.000 0.807 197 V HN 1.671 nan 8.190 nan 0.000 0.454 198 G N 1.441 110.231 108.800 -0.017 0.000 2.710 198 G HA2 -0.116 3.844 3.960 0.000 0.000 0.668 198 G HA3 -0.116 3.844 3.960 0.000 0.000 0.668 198 G C -1.542 173.344 174.900 -0.023 0.000 1.320 198 G CA -0.077 45.016 45.100 -0.013 0.000 0.860 198 G HN 0.340 nan 8.290 nan 0.000 0.538 199 P HA 0.156 nan 4.420 nan 0.000 0.245 199 P C 0.395 177.678 177.300 -0.028 0.000 1.206 199 P CA 1.159 64.247 63.100 -0.019 0.000 0.781 199 P CB 0.271 31.968 31.700 -0.006 0.000 0.994 200 D N -0.461 119.923 120.400 -0.026 0.000 2.354 200 D HA 0.074 4.714 4.640 0.000 0.000 0.209 200 D C 0.829 177.112 176.300 -0.029 0.000 1.015 200 D CA 0.368 54.355 54.000 -0.021 0.000 0.867 200 D CB 0.279 41.073 40.800 -0.010 0.000 0.933 200 D HN 0.163 nan 8.370 nan 0.000 0.520 201 I N 1.547 122.085 120.570 -0.053 0.000 2.365 201 I HA 0.177 4.347 4.170 0.000 0.000 0.291 201 I C 0.817 176.857 176.117 -0.128 0.000 1.004 201 I CA -0.519 60.739 61.300 -0.072 0.000 1.311 201 I CB 0.864 38.807 38.000 -0.095 0.000 1.401 201 I HN -0.348 nan 8.210 nan 0.000 0.491 202 R N 5.910 126.351 120.500 -0.098 0.000 2.389 202 R HA 0.563 4.903 4.340 0.000 0.000 0.295 202 R C -0.513 175.532 176.300 -0.425 0.000 1.075 202 R CA -0.213 55.785 56.100 -0.170 0.000 1.005 202 R CB 0.863 31.206 30.300 0.071 0.000 0.987 202 R HN 0.484 nan 8.270 nan 0.000 0.452 206 D N 6.556 126.898 120.400 -0.097 0.000 2.432 206 D HA 0.750 5.391 4.640 0.000 0.000 0.265 206 D C -0.364 175.894 176.300 -0.070 0.000 1.160 206 D CA 0.129 54.083 54.000 -0.076 0.000 0.911 206 D CB 1.272 41.893 40.800 -0.298 0.000 1.052 206 D HN 0.781 nan 8.370 nan 0.000 0.508 207 A N 2.458 125.284 122.820 0.011 0.000 2.257 207 A HA 0.473 4.793 4.320 0.000 0.000 0.290 207 A C 0.087 177.602 177.584 -0.114 0.000 1.201 207 A CA -0.739 51.321 52.037 0.039 0.000 0.863 207 A CB -0.024 19.120 19.000 0.240 0.000 1.256 207 A HN 0.574 nan 8.150 nan 0.000 0.506 208 F N 0.941 120.734 119.950 -0.261 0.000 2.500 208 F HA -0.114 4.413 4.527 0.000 0.000 0.409 208 F C 1.188 176.738 175.800 -0.418 0.000 0.982 208 F CA 0.541 58.266 58.000 -0.458 0.000 1.163 208 F CB 0.366 38.958 39.000 -0.681 0.000 0.942 208 F HN 0.584 nan 8.300 nan 0.000 0.535 209 H N 5.959 124.504 119.070 -0.874 0.000 2.563 209 H HA -0.076 4.480 4.556 0.000 0.000 0.272 209 H C 0.228 174.814 175.328 -1.237 0.000 1.005 209 H CA 0.708 56.079 56.048 -1.129 0.000 1.171 209 H CB -0.212 28.591 29.762 -1.598 0.000 1.351 209 H HN 0.728 nan 8.280 nan 0.000 0.602 210 W N -0.261 120.511 121.300 -0.879 0.000 1.641 210 W HA 0.169 4.829 4.660 0.000 0.000 0.294 210 W C -0.565 175.967 176.519 0.022 0.000 0.886 210 W CA -1.016 56.081 57.345 -0.414 0.000 2.194 210 W CB -0.406 28.795 29.460 -0.432 0.000 1.139 210 W HN 0.026 nan 8.180 nan 0.000 0.502 211 Y N 2.248 122.755 120.300 0.344 0.000 2.480 211 Y HA -0.007 4.543 4.550 0.000 0.000 0.338 211 Y C 1.794 177.838 175.900 0.239 0.000 1.220 211 Y CA 0.676 59.024 58.100 0.413 0.000 1.430 211 Y CB 0.827 39.475 38.460 0.313 0.000 1.311 211 Y HN -0.128 nan 8.280 nan 0.000 0.575 212 S N 2.526 118.471 115.700 0.408 0.000 2.596 212 S HA 0.166 4.636 4.470 0.000 0.000 0.260 212 S C 1.054 175.737 174.600 0.137 0.000 1.336 212 S CA -0.664 57.661 58.200 0.207 0.000 0.993 212 S CB 1.032 64.321 63.200 0.149 0.000 0.923 212 S HN 0.770 nan 8.310 nan 0.000 0.567 213 R N 0.361 120.871 120.500 0.016 0.000 2.083 213 R HA -0.093 4.247 4.340 0.000 0.000 0.237 213 R C 2.692 179.048 176.300 0.094 0.000 1.137 213 R CA 1.933 58.015 56.100 -0.029 0.000 0.951 213 R CB -1.329 28.672 30.300 -0.497 0.000 0.851 213 R HN 0.972 nan 8.270 nan 0.000 0.434 214 T N -0.663 113.907 114.554 0.027 0.000 2.746 214 T HA -0.146 4.204 4.350 0.000 0.000 0.267 214 T C 1.411 176.142 174.700 0.051 0.000 1.039 214 T CA 1.518 63.662 62.100 0.073 0.000 1.142 214 T CB -0.249 68.636 68.868 0.030 0.000 0.866 214 T HN 0.077 nan 8.240 nan 0.000 0.444 215 D N 1.799 122.211 120.400 0.020 0.000 2.123 215 D HA 0.133 4.773 4.640 0.000 0.000 0.200 215 D C 2.501 178.676 176.300 -0.209 0.000 0.976 215 D CA 1.328 55.256 54.000 -0.120 0.000 0.831 215 D CB -0.610 40.106 40.800 -0.140 0.000 0.974 215 D HN 0.553 nan 8.370 nan 0.000 0.469 216 A N 0.690 123.478 122.820 -0.053 0.000 1.933 216 A HA -0.127 4.193 4.320 0.000 0.000 0.218 216 A C 2.140 179.718 177.584 -0.010 0.000 1.175 216 A CA 0.873 52.898 52.037 -0.020 0.000 0.628 216 A CB -0.593 18.460 19.000 0.089 0.000 0.814 216 A HN 0.246 nan 8.150 nan 0.000 0.444 217 L N -0.338 120.925 121.223 0.067 0.000 2.056 217 L HA -0.011 4.329 4.340 0.000 0.000 0.207 217 L C 2.624 179.476 176.870 -0.030 0.000 1.078 217 L CA 2.105 56.965 54.840 0.033 0.000 0.749 217 L CB -0.690 41.462 42.059 0.156 0.000 0.901 217 L HN 0.316 nan 8.230 nan 0.000 0.433 218 A N -0.469 122.327 122.820 -0.040 0.000 1.898 218 A HA -0.145 4.175 4.320 0.000 0.000 0.216 218 A C 2.231 179.753 177.584 -0.104 0.000 1.181 218 A CA 1.720 53.716 52.037 -0.069 0.000 0.620 218 A CB -0.948 18.006 19.000 -0.077 0.000 0.819 218 A HN 0.485 nan 8.150 nan 0.000 0.442 219 L N 0.002 121.138 121.223 -0.144 0.000 2.005 219 L HA -0.093 4.247 4.340 0.000 0.000 0.207 219 L C 2.362 179.161 176.870 -0.119 0.000 1.072 219 L CA 2.617 57.367 54.840 -0.150 0.000 0.744 219 L CB -1.724 40.224 42.059 -0.185 0.000 0.895 219 L HN 0.375 nan 8.230 nan 0.000 0.433 220 G N -0.200 108.546 108.800 -0.090 0.000 2.440 220 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 220 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 220 G C 1.713 176.562 174.900 -0.084 0.000 1.154 220 G CA 0.602 45.656 45.100 -0.077 0.000 0.767 220 G HN 0.391 nan 8.290 nan 0.000 0.552 221 R N 0.009 120.460 120.500 -0.082 0.000 2.096 221 R HA -0.043 4.298 4.340 0.000 0.000 0.235 221 R C 2.882 179.135 176.300 -0.078 0.000 1.127 221 R CA 1.009 57.065 56.100 -0.073 0.000 0.968 221 R CB -0.494 29.768 30.300 -0.063 0.000 0.861 221 R HN 0.370 nan 8.270 nan 0.000 0.440 222 G N 0.673 109.416 108.800 -0.096 0.000 2.422 222 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 222 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 222 G C 1.194 176.007 174.900 -0.144 0.000 1.140 222 G CA 0.238 45.273 45.100 -0.107 0.000 0.775 222 G HN 0.056 nan 8.290 nan 0.000 0.545 223 L N 0.636 121.750 121.223 -0.181 0.000 2.201 223 L HA 0.063 4.403 4.340 0.000 0.000 0.212 223 L C 2.599 179.403 176.870 -0.110 0.000 1.105 223 L CA 0.846 55.532 54.840 -0.256 0.000 0.775 223 L CB -0.519 41.380 42.059 -0.267 0.000 0.913 223 L HN 0.119 nan 8.230 nan 0.000 0.440 224 E N 0.704 120.866 120.200 -0.063 0.000 2.049 224 E HA -0.236 4.115 4.350 0.000 0.000 0.198 224 E C 1.974 178.573 176.600 -0.003 0.000 1.007 224 E CA 1.382 57.770 56.400 -0.020 0.000 0.809 224 E CB -0.075 29.608 29.700 -0.028 0.000 0.749 224 E HN 0.507 nan 8.360 nan 0.000 0.450 225 K N 0.269 120.658 120.400 -0.018 0.000 2.442 225 K HA -0.082 4.238 4.320 0.000 0.000 0.198 225 K C 1.578 178.191 176.600 0.021 0.000 1.042 225 K CA 0.562 56.847 56.287 -0.003 0.000 0.958 225 K CB 0.047 32.538 32.500 -0.015 0.000 0.766 225 K HN 0.142 nan 8.250 nan 0.000 0.474 226 L N 0.480 121.725 121.223 0.036 0.000 2.607 226 L HA 0.202 4.542 4.340 0.000 0.000 0.228 226 L C 0.869 177.880 176.870 0.235 0.000 1.123 226 L CA 0.981 55.898 54.840 0.129 0.000 0.890 226 L CB -1.015 41.109 42.059 0.109 0.000 1.103 226 L HN 0.486 nan 8.230 nan 0.000 0.468 227 G N 0.798 109.698 108.800 0.166 0.000 2.273 227 G HA2 -0.327 3.633 3.960 0.000 0.000 0.280 227 G HA3 -0.327 3.633 3.960 0.000 0.000 0.280 227 G C 0.189 175.198 174.900 0.182 0.000 1.047 227 G CA -0.026 45.157 45.100 0.138 0.000 0.869 227 G HN 0.282 nan 8.290 nan 0.000 0.502 228 F N -0.376 119.544 119.950 -0.050 0.000 2.459 228 F HA 0.261 4.788 4.527 0.000 0.000 0.346 228 F C 1.639 177.405 175.800 -0.057 0.000 1.128 228 F CA -0.368 57.582 58.000 -0.083 0.000 1.268 228 F CB 0.744 39.688 39.000 -0.093 0.000 1.161 228 F HN 0.037 nan 8.300 nan 0.000 0.583 229 D N 1.145 121.518 120.400 -0.045 0.000 2.149 229 D HA -0.067 4.573 4.640 0.000 0.000 0.201 229 D C -0.563 175.862 176.300 0.208 0.000 0.972 229 D CA 1.570 55.575 54.000 0.007 0.000 0.835 229 D CB 0.112 40.829 40.800 -0.139 0.000 0.966 229 D HN 0.452 nan 8.370 nan 0.000 0.476 230 W N -0.503 120.837 121.300 0.067 0.000 3.153 230 W HA 0.483 5.143 4.660 0.000 0.000 0.316 230 W C -2.109 174.452 176.519 0.070 0.000 1.255 230 W CA -1.477 55.903 57.345 0.059 0.000 1.192 230 W CB 0.126 29.605 29.460 0.032 0.000 1.400 230 W HN -0.247 nan 8.180 nan 0.000 0.568 231 I N 2.422 123.276 120.570 0.474 0.000 2.433 231 I HA 0.467 4.637 4.170 0.000 0.000 0.292 231 I C -0.782 175.520 176.117 0.307 0.000 1.001 231 I CA -0.692 60.803 61.300 0.325 0.000 1.119 231 I CB 1.592 39.688 38.000 0.161 0.000 1.289 231 I HN 0.667 nan 8.210 nan 0.000 0.438 232 E N 6.745 127.118 120.200 0.288 0.000 2.176 232 E HA 0.165 4.515 4.350 0.000 0.000 0.267 232 E C -0.417 176.278 176.600 0.157 0.000 0.893 232 E CA -0.547 55.949 56.400 0.158 0.000 0.761 232 E CB 1.153 30.965 29.700 0.187 0.000 1.133 232 E HN 0.687 nan 8.360 nan 0.000 0.409 233 E N 3.056 123.362 120.200 0.177 0.000 2.160 233 E HA -0.178 4.172 4.350 0.000 0.000 0.180 233 E C -2.294 174.436 176.600 0.218 0.000 1.452 233 E CA -0.171 56.364 56.400 0.224 0.000 0.683 233 E CB -0.272 29.447 29.700 0.032 0.000 1.072 233 E HN 0.297 nan 8.360 nan 0.000 0.332 237 E N 1.281 121.607 120.200 0.209 0.000 2.463 237 E HA -0.138 4.212 4.350 0.000 0.000 0.201 237 E C 1.098 177.876 176.600 0.297 0.000 1.045 237 E CA 0.693 57.224 56.400 0.218 0.000 0.872 237 E CB 0.346 30.029 29.700 -0.028 0.000 0.797 237 E HN 0.487 nan 8.360 nan 0.000 0.538 238 Q N -0.027 119.910 119.800 0.229 0.000 2.436 238 Q HA 0.004 4.344 4.340 0.000 0.000 0.209 238 Q C 0.783 176.907 176.000 0.207 0.000 0.965 238 Q CA 0.303 56.225 55.803 0.198 0.000 0.910 238 Q CB 0.360 29.184 28.738 0.144 0.000 0.980 238 Q HN -0.094 nan 8.270 nan 0.000 0.491 239 S N 0.587 116.429 115.700 0.237 0.000 2.695 239 S HA 0.141 4.611 4.470 0.000 0.000 0.275 239 S C 0.662 175.362 174.600 0.167 0.000 1.203 239 S CA -0.420 57.890 58.200 0.183 0.000 1.061 239 S CB 0.287 63.588 63.200 0.169 0.000 1.152 239 S HN 0.306 nan 8.310 nan 0.000 0.495 240 L N 4.801 126.042 121.223 0.030 0.000 2.042 240 L HA -0.033 4.307 4.340 0.000 0.000 0.210 240 L C 2.292 179.056 176.870 -0.176 0.000 1.076 240 L CA 2.065 56.739 54.840 -0.277 0.000 0.749 240 L CB -0.876 41.001 42.059 -0.303 0.000 0.893 240 L HN 0.612 nan 8.230 nan 0.000 0.432 241 S N -0.990 114.679 115.700 -0.052 0.000 2.383 241 S HA -0.171 4.299 4.470 0.000 0.000 0.229 241 S C 1.999 176.630 174.600 0.052 0.000 1.030 241 S CA 1.374 59.566 58.200 -0.012 0.000 1.002 241 S CB -0.309 62.889 63.200 -0.003 0.000 0.829 241 S HN 0.592 nan 8.310 nan 0.000 0.467 242 S N 0.085 115.830 115.700 0.074 0.000 2.402 242 S HA -0.041 4.429 4.470 0.000 0.000 0.229 242 S C 1.488 176.141 174.600 0.089 0.000 1.021 242 S CA 0.968 59.218 58.200 0.084 0.000 0.974 242 S CB -0.319 62.911 63.200 0.050 0.000 0.800 242 S HN 0.567 nan 8.310 nan 0.000 0.484 243 Y N 1.770 122.059 120.300 -0.019 0.000 2.337 243 Y HA 0.041 4.591 4.550 0.000 0.000 0.293 243 Y C 2.232 178.088 175.900 -0.072 0.000 1.123 243 Y CA 0.734 58.797 58.100 -0.062 0.000 1.201 243 Y CB -0.152 38.133 38.460 -0.290 0.000 1.011 243 Y HN 0.147 nan 8.280 nan 0.000 0.545 244 K N -1.221 119.193 120.400 0.024 0.000 2.057 244 K HA -0.245 4.075 4.320 0.000 0.000 0.207 244 K C 1.893 178.524 176.600 0.052 0.000 1.049 244 K CA 1.814 58.099 56.287 -0.002 0.000 0.931 244 K CB -0.572 31.913 32.500 -0.026 0.000 0.714 244 K HN 0.382 nan 8.250 nan 0.000 0.440 245 W N 1.747 123.005 121.300 -0.069 0.000 2.355 245 W HA -0.178 4.482 4.660 0.000 0.000 0.309 245 W C 1.727 178.207 176.519 -0.065 0.000 1.206 245 W CA 0.926 58.235 57.345 -0.059 0.000 1.284 245 W CB -0.272 29.154 29.460 -0.057 0.000 1.145 245 W HN -0.043 nan 8.180 nan 0.000 0.502 246 L N 0.740 121.967 121.223 0.007 0.000 2.046 246 L HA -0.190 4.150 4.340 0.000 0.000 0.208 246 L C 2.142 178.849 176.870 -0.272 0.000 1.077 246 L CA 2.550 57.236 54.840 -0.257 0.000 0.747 246 L CB -1.394 40.620 42.059 -0.075 0.000 0.896 246 L HN 0.005 nan 8.230 nan 0.000 0.432 247 S N 0.106 115.727 115.700 -0.131 0.000 2.368 247 S HA -0.168 4.302 4.470 0.000 0.000 0.225 247 S C 1.427 175.942 174.600 -0.142 0.000 1.030 247 S CA 1.405 59.553 58.200 -0.087 0.000 0.999 247 S CB -0.246 62.945 63.200 -0.014 0.000 0.844 247 S HN 0.497 nan 8.310 nan 0.000 0.459 248 D N 1.115 121.401 120.400 -0.190 0.000 2.264 248 D HA 0.011 4.651 4.640 0.000 0.000 0.208 248 D C 1.158 177.293 176.300 -0.274 0.000 0.966 248 D CA 0.763 54.646 54.000 -0.195 0.000 0.864 248 D CB -0.378 40.319 40.800 -0.171 0.000 0.933 248 D HN 0.355 nan 8.370 nan 0.000 0.499 249 N N -0.918 117.523 118.700 -0.432 0.000 2.254 249 N HA 0.170 4.910 4.740 0.000 0.000 0.190 249 N C -0.093 175.238 175.510 -0.298 0.000 1.107 249 N CA 0.072 52.851 53.050 -0.452 0.000 0.869 249 N CB 0.937 38.926 38.487 -0.829 0.000 0.983 249 N HN 0.059 nan 8.380 nan 0.000 0.487 250 L N -0.210 120.877 121.223 -0.227 0.000 2.330 250 L HA 0.358 4.698 4.340 0.000 0.000 0.271 250 L C 0.232 177.052 176.870 -0.082 0.000 1.013 250 L CA -0.628 54.129 54.840 -0.138 0.000 0.816 250 L CB 1.819 43.812 42.059 -0.110 0.000 1.287 250 L HN -0.075 nan 8.230 nan 0.000 0.435 251 D N 0.771 121.140 120.400 -0.052 0.000 2.216 251 D HA 0.107 4.747 4.640 0.000 0.000 0.208 251 D C 0.670 176.974 176.300 0.007 0.000 0.960 251 D CA 0.560 54.546 54.000 -0.024 0.000 0.861 251 D CB 0.465 41.254 40.800 -0.018 0.000 0.985 251 D HN 0.320 nan 8.370 nan 0.000 0.493 252 I N 1.902 122.483 120.570 0.017 0.000 2.648 252 I HA 0.060 4.230 4.170 0.000 0.000 0.284 252 I C -2.245 173.920 176.117 0.080 0.000 1.153 252 I CA -1.651 59.686 61.300 0.062 0.000 1.426 252 I CB 0.932 38.976 38.000 0.072 0.000 1.381 252 I HN -0.219 nan 8.210 nan 0.000 0.571 253 P HA 0.046 nan 4.420 nan 0.000 0.268 253 P C -1.152 176.236 177.300 0.146 0.000 1.204 253 P CA -0.091 63.086 63.100 0.128 0.000 0.768 253 P CB 0.657 32.457 31.700 0.167 0.000 0.842 254 V N 4.834 124.809 119.914 0.102 0.000 2.394 254 V HA 0.261 4.381 4.120 0.000 0.000 0.282 254 V C 0.198 176.316 176.094 0.040 0.000 1.031 254 V CA -0.455 61.913 62.300 0.114 0.000 0.881 254 V CB 1.829 33.748 31.823 0.160 0.000 0.982 254 V HN 0.220 nan 8.190 nan 0.000 0.451 255 V N 4.047 123.906 119.914 -0.092 0.000 2.513 255 V HA 1.023 5.143 4.120 0.000 0.000 0.299 255 V C 0.524 176.489 176.094 -0.215 0.000 1.035 255 V CA 0.226 62.345 62.300 -0.301 0.000 0.889 255 V CB 1.276 32.568 31.823 -0.885 0.000 0.988 255 V HN 1.141 nan 8.190 nan 0.000 0.440 256 G N 5.068 113.722 108.800 -0.243 0.000 2.322 256 G HA2 0.496 4.456 3.960 0.000 0.000 0.295 256 G HA3 0.496 4.456 3.960 0.000 0.000 0.295 256 G C -3.553 170.959 174.900 -0.647 0.000 1.369 256 G CA -0.643 44.202 45.100 -0.426 0.000 0.821 256 G HN 0.509 nan 8.290 nan 0.000 0.536 257 P HA 0.327 nan 4.420 nan 0.000 0.292 257 P C 0.086 176.990 177.300 -0.660 0.000 1.283 257 P CA -0.221 62.120 63.100 -1.265 0.000 0.835 257 P CB 3.127 33.631 31.700 -1.993 0.000 1.017 258 E N 1.923 121.826 120.200 -0.496 0.000 2.057 258 E HA -0.078 4.272 4.350 0.000 0.000 0.190 258 E C 1.466 177.878 176.600 -0.313 0.000 0.969 258 E CA 1.107 57.281 56.400 -0.376 0.000 0.812 258 E CB 0.094 29.544 29.700 -0.417 0.000 0.777 258 E HN 0.470 nan 8.360 nan 0.000 0.455 259 S N 0.302 115.811 115.700 -0.318 0.000 2.503 259 S HA 0.315 4.785 4.470 0.000 0.000 0.217 259 S C 0.871 175.382 174.600 -0.147 0.000 0.999 259 S CA 0.086 58.155 58.200 -0.218 0.000 0.914 259 S CB 0.242 63.297 63.200 -0.241 0.000 0.782 259 S HN 0.363 nan 8.310 nan 0.000 0.520 260 A N 2.004 124.719 122.820 -0.175 0.000 2.561 260 A HA 0.598 4.918 4.320 0.000 0.000 0.234 260 A C 0.886 178.434 177.584 -0.061 0.000 1.055 260 A CA 0.187 52.172 52.037 -0.086 0.000 0.756 260 A CB -0.502 18.489 19.000 -0.015 0.000 0.986 260 A HN 0.873 nan 8.150 nan 0.000 0.505 261 A N 1.174 123.948 122.820 -0.076 0.000 2.251 261 A HA 0.647 4.967 4.320 0.000 0.000 0.278 261 A C 1.598 179.160 177.584 -0.036 0.000 1.206 261 A CA 0.415 52.428 52.037 -0.040 0.000 0.822 261 A CB -0.370 18.605 19.000 -0.042 0.000 1.187 261 A HN 2.734 nan 8.150 nan 0.000 0.504 262 G N -1.644 107.199 108.800 0.071 0.000 2.176 262 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 262 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 262 G C 0.557 175.666 174.900 0.348 0.000 0.986 262 G CA 0.786 46.007 45.100 0.201 0.000 0.643 262 G HN 1.154 nan 8.290 nan 0.000 0.522 263 K N -1.870 118.683 120.400 0.256 0.000 1.939 263 K HA -0.339 3.982 4.320 0.000 0.000 0.165 263 K C 1.521 178.202 176.600 0.135 0.000 1.508 263 K CA 2.023 58.453 56.287 0.238 0.000 0.525 263 K CB -1.360 31.383 32.500 0.405 0.000 0.615 263 K HN 0.790 nan 8.250 nan 0.000 0.888 264 H N 0.139 119.120 119.070 -0.150 0.000 2.462 264 H HA -0.040 4.516 4.556 0.000 0.000 0.292 264 H C 1.940 177.204 175.328 -0.106 0.000 1.049 264 H CA 1.673 57.588 56.048 -0.222 0.000 1.334 264 H CB -0.361 29.158 29.762 -0.405 0.000 1.404 264 H HN 0.454 nan 8.280 nan 0.000 0.544 265 W N 1.398 122.483 121.300 -0.360 0.000 2.355 265 W HA -0.170 4.490 4.660 0.000 0.000 0.309 265 W C 2.502 179.031 176.519 0.017 0.000 1.206 265 W CA 1.486 58.723 57.345 -0.181 0.000 1.284 265 W CB -1.133 28.224 29.460 -0.171 0.000 1.145 265 W HN 0.409 nan 8.180 nan 0.000 0.502 266 H N 0.465 119.661 119.070 0.211 0.000 2.423 266 H HA -0.042 4.514 4.556 0.000 0.000 0.297 266 H C 2.287 177.703 175.328 0.147 0.000 1.075 266 H CA 1.666 57.820 56.048 0.177 0.000 1.342 266 H CB 0.024 29.870 29.762 0.141 0.000 1.395 266 H HN -0.260 nan 8.280 nan 0.000 0.530 267 R N 0.155 120.665 120.500 0.016 0.000 2.096 267 R HA -0.002 4.338 4.340 0.000 0.000 0.235 267 R C 2.392 178.675 176.300 -0.028 0.000 1.127 267 R CA 0.985 57.025 56.100 -0.100 0.000 0.968 267 R CB -1.013 29.230 30.300 -0.094 0.000 0.861 267 R HN 0.440 nan 8.270 nan 0.000 0.440 268 A N 1.639 124.466 122.820 0.012 0.000 1.933 268 A HA -0.143 4.177 4.320 0.000 0.000 0.218 268 A C 1.926 179.500 177.584 -0.017 0.000 1.175 268 A CA 1.229 53.268 52.037 0.003 0.000 0.628 268 A CB -0.172 18.873 19.000 0.076 0.000 0.814 268 A HN 0.169 nan 8.150 nan 0.000 0.444 269 E N -0.910 119.302 120.200 0.020 0.000 2.110 269 E HA -0.212 4.138 4.350 0.000 0.000 0.193 269 E C 1.674 178.242 176.600 -0.054 0.000 0.988 269 E CA 0.968 57.360 56.400 -0.014 0.000 0.804 269 E CB -0.422 29.271 29.700 -0.012 0.000 0.745 269 E HN 0.867 nan 8.360 nan 0.000 0.458 270 W N 1.111 122.239 121.300 -0.287 0.000 2.363 270 W HA 0.000 4.661 4.660 0.000 0.000 0.296 270 W C 2.239 178.629 176.519 -0.215 0.000 1.212 270 W CA 0.513 57.709 57.345 -0.249 0.000 1.260 270 W CB -0.498 28.798 29.460 -0.272 0.000 1.131 270 W HN 0.008 nan 8.180 nan 0.000 0.530 271 I N -0.180 120.352 120.570 -0.064 0.000 2.233 271 I HA -0.259 3.911 4.170 0.000 0.000 0.243 271 I C 2.399 178.347 176.117 -0.280 0.000 1.093 271 I CA 1.216 62.355 61.300 -0.267 0.000 1.380 271 I CB -0.564 37.083 38.000 -0.587 0.000 1.067 271 I HN -0.216 nan 8.210 nan 0.000 0.413 272 K N 1.781 122.048 120.400 -0.221 0.000 2.103 272 K HA -0.107 4.213 4.320 0.000 0.000 0.207 272 K C 1.791 178.338 176.600 -0.089 0.000 1.048 272 K CA 1.818 58.029 56.287 -0.126 0.000 0.930 272 K CB -0.284 32.184 32.500 -0.053 0.000 0.716 272 K HN 0.298 nan 8.250 nan 0.000 0.444 273 A N -0.761 121.992 122.820 -0.112 0.000 2.251 273 A HA 0.319 4.639 4.320 0.000 0.000 0.209 273 A C 1.132 178.651 177.584 -0.108 0.000 1.187 273 A CA 0.570 52.541 52.037 -0.112 0.000 0.823 273 A CB -0.486 18.416 19.000 -0.164 0.000 0.846 273 A HN 0.461 nan 8.150 nan 0.000 0.486 274 G N -1.214 107.524 108.800 -0.103 0.000 2.295 274 G HA2 -0.045 3.915 3.960 0.000 0.000 0.287 274 G HA3 -0.045 3.915 3.960 0.000 0.000 0.287 274 G C 0.830 175.684 174.900 -0.076 0.000 1.055 274 G CA 0.499 45.556 45.100 -0.072 0.000 0.922 274 G HN 1.382 nan 8.290 nan 0.000 0.503 275 A N -1.447 121.295 122.820 -0.129 0.000 2.169 275 A HA 0.508 4.828 4.320 0.000 0.000 0.212 275 A C 1.589 179.203 177.584 0.050 0.000 1.153 275 A CA 1.777 53.699 52.037 -0.191 0.000 0.756 275 A CB -0.307 18.247 19.000 -0.744 0.000 0.813 275 A HN 2.124 nan 8.150 nan 0.000 0.471 276 C N -3.751 115.620 119.300 0.120 0.000 3.288 276 C HA 0.683 5.143 4.460 0.000 0.000 0.318 276 C C 0.048 175.082 174.990 0.074 0.000 1.356 276 C CA -0.550 58.571 59.018 0.171 0.000 1.359 276 C CB 1.074 28.973 27.740 0.265 0.000 1.688 276 C HN 0.289 nan 8.230 nan 0.000 0.467 277 D N 0.263 120.697 120.400 0.057 0.000 2.388 277 D HA 0.260 4.900 4.640 0.000 0.000 0.208 277 D C 0.143 176.452 176.300 0.016 0.000 1.035 277 D CA 1.068 55.089 54.000 0.035 0.000 0.875 277 D CB 0.712 41.539 40.800 0.046 0.000 0.984 277 D HN 0.614 nan 8.370 nan 0.000 0.508 278 I N 1.397 121.956 120.570 -0.018 0.000 2.569 278 I HA 0.172 4.342 4.170 0.000 0.000 0.290 278 I C -0.749 175.297 176.117 -0.118 0.000 1.088 278 I CA -0.937 60.320 61.300 -0.071 0.000 1.047 278 I CB 2.872 40.791 38.000 -0.136 0.000 1.237 278 I HN -0.222 nan 8.210 nan 0.000 0.421 279 L N 5.944 127.102 121.223 -0.108 0.000 2.456 279 L HA 0.542 4.882 4.340 0.000 0.000 0.257 279 L C -0.159 176.590 176.870 -0.201 0.000 1.162 279 L CA 0.187 54.942 54.840 -0.141 0.000 0.808 279 L CB 0.911 42.908 42.059 -0.103 0.000 1.136 279 L HN 0.626 nan 8.230 nan 0.000 0.466 280 R N 0.489 120.843 120.500 -0.243 0.000 2.725 280 R HA 0.658 4.998 4.340 0.000 0.000 0.277 280 R C -1.262 174.924 176.300 -0.190 0.000 0.987 280 R CA -0.333 55.630 56.100 -0.228 0.000 0.901 280 R CB 1.825 31.949 30.300 -0.293 0.000 1.207 280 R HN 0.779 nan 8.270 nan 0.000 0.463 281 T N 0.462 114.951 114.554 -0.109 0.000 2.671 281 T HA 0.831 5.181 4.350 0.000 0.000 0.300 281 T C -1.572 173.127 174.700 -0.002 0.000 1.238 281 T CA -0.231 61.823 62.100 -0.077 0.000 1.020 281 T CB 1.775 70.594 68.868 -0.081 0.000 1.503 281 T HN 0.794 nan 8.240 nan 0.000 0.497 282 G N 0.145 108.952 108.800 0.011 0.000 2.633 282 G HA2 0.446 4.406 3.960 0.000 0.000 0.299 282 G HA3 0.446 4.406 3.960 0.000 0.000 0.299 282 G C 0.493 175.410 174.900 0.029 0.000 1.501 282 G CA 0.057 45.185 45.100 0.047 0.000 0.887 282 G HN 0.702 nan 8.290 nan 0.000 0.561 283 V N 1.454 121.377 119.914 0.015 0.000 2.282 283 V HA -0.212 3.908 4.120 0.000 0.000 0.249 283 V C 2.615 178.747 176.094 0.064 0.000 1.057 283 V CA 2.228 64.545 62.300 0.028 0.000 1.032 283 V CB -0.308 31.532 31.823 0.029 0.000 0.645 283 V HN 0.689 nan 8.190 nan 0.000 0.447 284 N N -0.046 118.692 118.700 0.063 0.000 2.331 284 N HA -0.106 4.634 4.740 0.000 0.000 0.180 284 N C 1.480 177.047 175.510 0.095 0.000 1.019 284 N CA 1.157 54.256 53.050 0.083 0.000 0.881 284 N CB -0.286 38.245 38.487 0.072 0.000 0.972 284 N HN 0.551 nan 8.380 nan 0.000 0.435 285 D N -0.279 120.178 120.400 0.096 0.000 2.213 285 D HA -0.039 4.601 4.640 0.000 0.000 0.205 285 D C 1.527 177.870 176.300 0.072 0.000 0.961 285 D CA 0.765 54.809 54.000 0.074 0.000 0.853 285 D CB 0.450 41.284 40.800 0.058 0.000 0.967 285 D HN 0.242 nan 8.370 nan 0.000 0.496 286 V N -3.569 116.395 119.914 0.084 0.000 3.427 286 V HA 0.571 4.691 4.120 0.000 0.000 0.305 286 V C 1.092 177.321 176.094 0.225 0.000 1.412 286 V CA 0.347 62.721 62.300 0.123 0.000 1.086 286 V CB 0.311 32.166 31.823 0.053 0.000 0.964 286 V HN 0.163 nan 8.190 nan 0.000 0.439 287 G N -1.070 107.864 108.800 0.222 0.000 2.140 287 G HA2 0.358 4.318 3.960 0.000 0.000 0.211 287 G HA3 0.358 4.318 3.960 0.000 0.000 0.211 287 G C 0.821 175.958 174.900 0.396 0.000 1.013 287 G CA -0.015 45.292 45.100 0.346 0.000 0.705 287 G HN 2.396 nan 8.290 nan 0.000 0.508 288 G N -1.742 107.180 108.800 0.204 0.000 2.355 288 G HA2 0.235 4.195 3.960 0.000 0.000 0.619 288 G HA3 0.235 4.195 3.960 0.000 0.000 0.619 288 G C 0.664 175.578 174.900 0.023 0.000 1.337 288 G CA -0.135 45.061 45.100 0.161 0.000 0.993 288 G HN 0.801 nan 8.290 nan 0.000 0.599 289 I N 0.437 121.019 120.570 0.020 0.000 2.252 289 I HA -0.135 4.035 4.170 0.000 0.000 0.245 289 I C 3.039 179.065 176.117 -0.152 0.000 1.102 289 I CA 2.096 63.309 61.300 -0.145 0.000 1.385 289 I CB -0.472 37.273 38.000 -0.424 0.000 1.064 289 I HN 0.684 nan 8.210 nan 0.000 0.414 290 T N 1.887 116.443 114.554 0.002 0.000 2.622 290 T HA -0.109 4.241 4.350 0.000 0.000 0.266 290 T C -0.447 173.973 174.700 -0.467 0.000 1.047 290 T CA 1.770 63.787 62.100 -0.139 0.000 1.159 290 T CB -1.472 67.260 68.868 -0.226 0.000 0.863 290 T HN 0.322 nan 8.240 nan 0.000 0.422 291 P HA 0.102 nan 4.420 nan 0.000 0.221 291 P C 1.333 178.371 177.300 -0.436 0.000 1.150 291 P CA 1.086 63.742 63.100 -0.739 0.000 0.800 291 P CB -0.124 31.169 31.700 -0.679 0.000 0.787 292 A N 0.688 123.335 122.820 -0.289 0.000 1.898 292 A HA -0.116 4.204 4.320 0.000 0.000 0.216 292 A C 2.315 179.729 177.584 -0.284 0.000 1.181 292 A CA 1.185 53.093 52.037 -0.215 0.000 0.620 292 A CB -1.435 17.477 19.000 -0.147 0.000 0.819 292 A HN 0.049 nan 8.150 nan 0.000 0.442 293 L N -0.191 120.824 121.223 -0.346 0.000 2.083 293 L HA -0.165 4.175 4.340 0.000 0.000 0.209 293 L C 2.328 178.787 176.870 -0.686 0.000 1.083 293 L CA 1.981 56.525 54.840 -0.493 0.000 0.752 293 L CB -1.199 40.616 42.059 -0.406 0.000 0.899 293 L HN 0.477 nan 8.230 nan 0.000 0.433 294 K N -0.385 119.711 120.400 -0.507 0.000 2.057 294 K HA -0.108 4.212 4.320 0.000 0.000 0.207 294 K C 1.241 177.680 176.600 -0.267 0.000 1.049 294 K CA 1.190 57.233 56.287 -0.407 0.000 0.931 294 K CB -0.331 31.828 32.500 -0.568 0.000 0.714 294 K HN 0.507 nan 8.250 nan 0.000 0.440 298 L N 2.356 123.663 121.223 0.141 0.000 1.989 298 L HA 0.002 4.342 4.340 0.000 0.000 0.211 298 L C 2.388 179.396 176.870 0.230 0.000 1.071 298 L CA 2.398 57.340 54.840 0.170 0.000 0.749 298 L CB -0.684 41.443 42.059 0.113 0.000 0.890 298 L HN 0.298 nan 8.230 nan 0.000 0.431 299 A N -0.775 122.125 122.820 0.134 0.000 1.877 299 A HA -0.284 4.036 4.320 0.000 0.000 0.216 299 A C 2.352 180.026 177.584 0.150 0.000 1.186 299 A CA 1.850 53.964 52.037 0.128 0.000 0.620 299 A CB -0.910 18.113 19.000 0.039 0.000 0.822 299 A HN 0.672 nan 8.150 nan 0.000 0.443 300 E N -0.092 120.167 120.200 0.099 0.000 2.118 300 E HA -0.172 4.178 4.350 0.000 0.000 0.195 300 E C 2.065 178.691 176.600 0.043 0.000 0.992 300 E CA 1.076 57.510 56.400 0.056 0.000 0.804 300 E CB -0.259 29.460 29.700 0.032 0.000 0.741 300 E HN 0.544 nan 8.360 nan 0.000 0.458 301 A N -0.073 122.775 122.820 0.047 0.000 2.019 301 A HA -0.123 4.197 4.320 0.000 0.000 0.219 301 A C 1.527 179.001 177.584 -0.184 0.000 1.164 301 A CA 0.905 52.896 52.037 -0.077 0.000 0.644 301 A CB -0.509 18.424 19.000 -0.110 0.000 0.805 301 A HN 0.337 nan 8.150 nan 0.000 0.449 302 F N -0.386 119.567 119.950 0.005 0.000 2.693 302 F HA 0.396 4.923 4.527 0.000 0.000 0.303 302 F C 1.587 177.389 175.800 0.003 0.000 1.097 302 F CA 0.481 58.485 58.000 0.007 0.000 1.330 302 F CB -0.137 38.870 39.000 0.012 0.000 1.067 302 F HN 0.429 nan 8.300 nan 0.000 0.565 306 C N 2.522 121.812 119.300 -0.016 0.000 2.478 306 C HA 0.352 4.813 4.460 0.000 0.000 0.334 306 C C -0.960 174.018 174.990 -0.019 0.000 1.106 306 C CA -0.498 58.493 59.018 -0.044 0.000 1.363 306 C CB -0.100 27.612 27.740 -0.046 0.000 1.941 306 C HN 0.505 nan 8.230 nan 0.000 0.436 307 E N 3.686 123.860 120.200 -0.044 0.000 2.259 307 E HA 0.238 4.588 4.350 0.000 0.000 0.281 307 E C -0.265 176.365 176.600 0.049 0.000 1.037 307 E CA -0.045 56.383 56.400 0.047 0.000 0.854 307 E CB 1.559 31.248 29.700 -0.020 0.000 1.051 307 E HN 0.569 nan 8.360 nan 0.000 0.409 308 V N 4.406 124.386 119.914 0.109 0.000 2.432 308 V HA 0.005 4.125 4.120 0.000 0.000 0.271 308 V C 0.703 176.862 176.094 0.108 0.000 1.046 308 V CA -0.414 61.934 62.300 0.081 0.000 0.945 308 V CB 0.387 32.250 31.823 0.068 0.000 0.992 308 V HN 0.575 nan 8.190 nan 0.000 0.471 309 H N 4.836 123.909 119.070 0.006 0.000 2.690 309 H HA 0.528 5.084 4.556 0.000 0.000 0.314 309 H C 0.334 175.659 175.328 -0.006 0.000 1.069 309 H CA 0.704 56.759 56.048 0.011 0.000 1.436 309 H CB 0.951 30.709 29.762 -0.007 0.000 1.462 309 H HN 0.966 nan 8.280 nan 0.000 0.511 310 G N 4.310 112.808 108.800 -0.503 0.000 2.697 310 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 310 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 310 G C -0.723 174.006 174.900 -0.285 0.000 1.179 310 G CA -0.298 44.502 45.100 -0.499 0.000 0.765 310 G HN 0.966 nan 8.290 nan 0.000 0.649 311 N N -0.464 118.123 118.700 -0.189 0.000 2.514 311 N HA 0.792 5.532 4.740 0.000 0.000 0.299 311 N C 0.702 176.314 175.510 0.170 0.000 1.292 311 N CA 1.476 54.491 53.050 -0.058 0.000 0.963 311 N CB 0.344 38.870 38.487 0.066 0.000 1.124 311 N HN 2.703 nan 8.380 nan 0.000 0.580 312 T N -5.544 109.205 114.554 0.326 0.000 0.541 312 T HA 0.058 4.408 4.350 0.000 0.000 0.774 312 T C 0.180 175.028 174.700 0.246 0.000 0.992 312 T CA 0.028 62.278 62.100 0.250 0.000 4.077 312 T CB -1.701 67.269 68.868 0.170 0.000 2.303 312 T HN 1.449 nan 8.240 nan 0.000 0.398 316 L N 2.655 123.982 121.223 0.172 0.000 2.083 316 L HA -0.002 4.338 4.340 0.000 0.000 0.209 316 L C 2.061 178.823 176.870 -0.179 0.000 1.083 316 L CA 2.056 56.849 54.840 -0.079 0.000 0.752 316 L CB -0.729 41.112 42.059 -0.362 0.000 0.899 316 L HN 0.284 nan 8.230 nan 0.000 0.433 317 H N -1.553 117.464 119.070 -0.088 0.000 2.423 317 H HA -0.051 4.505 4.556 0.000 0.000 0.297 317 H C 2.278 177.556 175.328 -0.084 0.000 1.075 317 H CA 1.705 57.698 56.048 -0.093 0.000 1.342 317 H CB 0.090 29.823 29.762 -0.049 0.000 1.395 317 H HN 0.285 nan 8.280 nan 0.000 0.530 318 V N 0.517 120.439 119.914 0.014 0.000 2.358 318 V HA -0.190 3.930 4.120 0.000 0.000 0.246 318 V C 2.725 178.810 176.094 -0.014 0.000 1.047 318 V CA 1.117 63.393 62.300 -0.041 0.000 1.035 318 V CB -0.490 31.297 31.823 -0.060 0.000 0.658 318 V HN 0.173 nan 8.190 nan 0.000 0.452 319 V N 0.390 120.308 119.914 0.007 0.000 2.343 319 V HA -0.236 3.884 4.120 0.000 0.000 0.247 319 V C 2.650 178.747 176.094 0.005 0.000 1.051 319 V CA 1.987 64.305 62.300 0.029 0.000 1.036 319 V CB -1.043 30.834 31.823 0.090 0.000 0.654 319 V HN 0.562 nan 8.190 nan 0.000 0.451 320 A N -0.327 122.436 122.820 -0.096 0.000 2.066 320 A HA 0.094 4.414 4.320 0.000 0.000 0.218 320 A C 2.212 179.857 177.584 0.101 0.000 1.157 320 A CA 1.549 53.498 52.037 -0.147 0.000 0.670 320 A CB -0.417 18.186 19.000 -0.660 0.000 0.804 320 A HN 0.564 nan 8.150 nan 0.000 0.453 321 A N -0.590 122.306 122.820 0.126 0.000 2.218 321 A HA 0.360 4.680 4.320 0.000 0.000 0.209 321 A C 1.219 178.892 177.584 0.149 0.000 1.168 321 A CA 1.183 53.332 52.037 0.188 0.000 0.804 321 A CB -0.477 18.596 19.000 0.121 0.000 0.834 321 A HN 0.609 nan 8.150 nan 0.000 0.482 322 T N -4.377 110.230 114.554 0.089 0.000 2.916 322 T HA 0.506 4.856 4.350 0.000 0.000 0.292 322 T C 0.375 174.942 174.700 -0.222 0.000 1.064 322 T CA -0.338 61.742 62.100 -0.032 0.000 1.011 322 T CB 2.096 70.946 68.868 -0.029 0.000 1.152 322 T HN 0.091 nan 8.240 nan 0.000 0.510 323 K N 0.657 120.746 120.400 -0.518 0.000 2.244 323 K HA 0.082 4.402 4.320 0.000 0.000 0.200 323 K C 0.965 177.386 176.600 -0.299 0.000 1.052 323 K CA 0.460 56.258 56.287 -0.815 0.000 0.980 323 K CB -0.054 31.756 32.500 -1.149 0.000 0.838 323 K HN 0.812 nan 8.250 nan 0.000 0.481 324 N N 0.758 119.350 118.700 -0.181 0.000 3.243 324 N HA 0.038 4.778 4.740 0.000 0.000 0.310 324 N C -1.122 174.370 175.510 -0.029 0.000 1.313 324 N CA -0.534 52.468 53.050 -0.080 0.000 1.204 324 N CB 0.218 38.675 38.487 -0.048 0.000 1.483 324 N HN 0.023 nan 8.380 nan 0.000 0.553 325 C N 1.176 120.468 119.300 -0.014 0.000 2.705 325 C HA 0.346 4.806 4.460 0.000 0.000 0.369 325 C C 1.377 176.392 174.990 0.041 0.000 1.069 325 C CA -0.872 58.174 59.018 0.047 0.000 1.260 325 C CB 0.986 28.765 27.740 0.065 0.000 1.764 325 C HN 0.806 nan 8.230 nan 0.000 0.469 326 R N 2.023 122.546 120.500 0.038 0.000 2.115 326 R HA 0.113 4.453 4.340 0.000 0.000 0.226 326 R C -0.326 175.806 176.300 -0.279 0.000 1.100 326 R CA 1.420 57.387 56.100 -0.221 0.000 0.980 326 R CB 0.265 30.336 30.300 -0.382 0.000 0.875 326 R HN 0.776 nan 8.270 nan 0.000 0.445 327 W N -2.074 119.352 121.300 0.210 0.000 3.040 327 W HA 0.313 4.973 4.660 0.000 0.000 0.344 327 W C -1.182 175.436 176.519 0.165 0.000 1.201 327 W CA -1.113 56.353 57.345 0.202 0.000 1.119 327 W CB 0.281 29.954 29.460 0.355 0.000 1.478 327 W HN -0.203 nan 8.180 nan 0.000 0.586 328 Y N 1.205 121.654 120.300 0.247 0.000 2.352 328 Y HA 0.435 4.985 4.550 0.000 0.000 0.339 328 Y C -0.232 175.542 175.900 -0.211 0.000 0.992 328 Y CA -1.122 56.995 58.100 0.029 0.000 1.100 328 Y CB 1.420 39.878 38.460 -0.003 0.000 1.192 328 Y HN 0.502 nan 8.280 nan 0.000 0.458 329 E N 6.670 126.284 120.200 -0.976 0.000 2.105 329 E HA 0.205 4.555 4.350 0.000 0.000 0.285 329 E C -0.957 174.943 176.600 -1.167 0.000 1.055 329 E CA -0.601 55.073 56.400 -1.209 0.000 0.843 329 E CB 0.545 29.836 29.700 -0.682 0.000 1.067 329 E HN 0.676 nan 8.360 nan 0.000 0.398 330 R N 3.568 123.560 120.500 -0.846 0.000 2.215 330 R HA 0.537 4.877 4.340 0.000 0.000 0.336 330 R C -0.386 175.596 176.300 -0.530 0.000 0.996 330 R CA 0.097 55.882 56.100 -0.524 0.000 0.847 330 R CB 1.010 31.215 30.300 -0.158 0.000 1.127 330 R HN 0.730 nan 8.270 nan 0.000 0.465 331 G N 2.707 111.270 108.800 -0.395 0.000 2.344 331 G HA2 0.070 4.030 3.960 0.000 0.000 0.282 331 G HA3 0.070 4.030 3.960 0.000 0.000 0.282 331 G C -1.434 173.538 174.900 0.121 0.000 1.281 331 G CA -1.023 43.963 45.100 -0.191 0.000 0.877 331 G HN 0.399 nan 8.290 nan 0.000 0.494 332 L N 0.298 121.582 121.223 0.103 0.000 2.439 332 L HA 0.498 4.838 4.340 0.000 0.000 0.269 332 L C -0.184 176.756 176.870 0.116 0.000 1.179 332 L CA -0.609 54.259 54.840 0.046 0.000 0.828 332 L CB 0.586 42.636 42.059 -0.016 0.000 1.106 332 L HN 0.287 nan 8.230 nan 0.000 0.467 333 L N 2.492 123.772 121.223 0.095 0.000 2.334 333 L HA 0.597 4.937 4.340 0.000 0.000 0.272 333 L C -0.154 176.849 176.870 0.221 0.000 1.020 333 L CA -0.251 54.713 54.840 0.208 0.000 0.812 333 L CB 1.247 43.413 42.059 0.178 0.000 1.264 333 L HN 0.473 nan 8.230 nan 0.000 0.439 334 H N 2.872 121.937 119.070 -0.008 0.000 3.085 334 H HA 0.269 4.825 4.556 0.000 0.000 0.356 334 H C -2.338 172.579 175.328 -0.685 0.000 1.178 334 H CA -1.150 54.579 56.048 -0.531 0.000 1.214 334 H CB 3.165 32.732 29.762 -0.325 0.000 1.881 334 H HN 0.300 nan 8.280 nan 0.000 0.538 335 P HA -0.119 nan 4.420 nan 0.000 0.219 335 P C 1.143 178.550 177.300 0.178 0.000 1.146 335 P CA 0.994 63.763 63.100 -0.552 0.000 0.808 335 P CB 0.076 31.380 31.700 -0.660 0.000 0.779 336 F N -0.649 119.421 119.950 0.201 0.000 2.710 336 F HA 0.186 4.713 4.527 0.000 0.000 0.298 336 F C 1.531 177.371 175.800 0.067 0.000 1.137 336 F CA -0.258 57.808 58.000 0.111 0.000 1.444 336 F CB -0.858 38.170 39.000 0.047 0.000 1.111 336 F HN -0.168 nan 8.300 nan 0.000 0.580 337 L N -0.239 121.143 121.223 0.265 0.000 2.333 337 L HA 0.472 4.812 4.340 0.000 0.000 0.269 337 L C -0.242 176.738 176.870 0.183 0.000 1.010 337 L CA -0.979 53.969 54.840 0.180 0.000 0.818 337 L CB 1.969 44.117 42.059 0.147 0.000 1.306 337 L HN -0.304 nan 8.230 nan 0.000 0.430 338 E N 0.398 120.679 120.200 0.134 0.000 2.103 338 E HA 0.092 4.442 4.350 0.000 0.000 0.254 338 E C 0.172 176.842 176.600 0.116 0.000 0.940 338 E CA -0.330 56.150 56.400 0.134 0.000 0.771 338 E CB 0.404 30.154 29.700 0.082 0.000 1.153 338 E HN 0.404 nan 8.360 nan 0.000 0.428 339 Y N 3.528 123.862 120.300 0.057 0.000 2.207 339 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 339 Y C 0.998 176.887 175.900 -0.018 0.000 1.156 339 Y CA 2.092 60.203 58.100 0.018 0.000 1.182 339 Y CB 0.342 38.846 38.460 0.075 0.000 0.979 339 Y HN 0.507 nan 8.280 nan 0.000 0.521 340 D N -0.012 120.517 120.400 0.216 0.000 2.384 340 D HA -0.135 4.505 4.640 0.000 0.000 0.222 340 D C 1.321 177.600 176.300 -0.035 0.000 0.976 340 D CA 1.114 55.180 54.000 0.110 0.000 0.915 340 D CB -0.295 40.577 40.800 0.118 0.000 0.896 340 D HN 0.467 nan 8.370 nan 0.000 0.523 341 D N -0.158 120.191 120.400 -0.084 0.000 2.277 341 D HA 0.106 4.746 4.640 0.000 0.000 0.208 341 D C 1.500 177.664 176.300 -0.226 0.000 0.962 341 D CA 0.995 54.922 54.000 -0.123 0.000 0.865 341 D CB 0.170 40.912 40.800 -0.096 0.000 0.939 341 D HN 0.244 nan 8.370 nan 0.000 0.510 342 G N -0.247 108.331 108.800 -0.370 0.000 2.642 342 G HA2 -0.213 3.747 3.960 0.000 0.000 0.231 342 G HA3 -0.213 3.747 3.960 0.000 0.000 0.231 342 G C -0.549 173.940 174.900 -0.686 0.000 1.338 342 G CA -0.547 44.241 45.100 -0.521 0.000 0.883 342 G HN 0.272 nan 8.290 nan 0.000 0.570 343 H N 0.990 119.792 119.070 -0.446 0.000 2.529 343 H HA 0.367 4.923 4.556 0.000 0.000 0.348 343 H C 0.995 175.963 175.328 -0.600 0.000 1.152 343 H CA 0.163 55.864 56.048 -0.578 0.000 1.202 343 H CB 1.765 30.907 29.762 -1.033 0.000 1.562 343 H HN 0.674 nan 8.280 nan 0.000 0.515 344 D N 1.092 121.248 120.400 -0.407 0.000 2.264 344 D HA -0.189 4.451 4.640 0.000 0.000 0.208 344 D C 1.252 176.978 176.300 -0.957 0.000 0.966 344 D CA 0.918 54.554 54.000 -0.607 0.000 0.864 344 D CB -0.495 39.961 40.800 -0.573 0.000 0.933 344 D HN 0.661 nan 8.370 nan 0.000 0.499 345 Y N -1.232 118.669 120.300 -0.665 0.000 2.461 345 Y HA 0.489 5.039 4.550 0.000 0.000 0.277 345 Y C -0.171 175.500 175.900 -0.383 0.000 1.182 345 Y CA -0.966 56.797 58.100 -0.563 0.000 1.276 345 Y CB -0.007 38.283 38.460 -0.284 0.000 1.087 345 Y HN -0.211 nan 8.280 nan 0.000 0.519 346 L N 1.614 122.521 121.223 -0.527 0.000 2.362 346 L HA 0.409 4.749 4.340 0.000 0.000 0.275 346 L C 0.678 177.403 176.870 -0.241 0.000 0.998 346 L CA -0.937 53.695 54.840 -0.346 0.000 0.820 346 L CB 2.180 44.002 42.059 -0.395 0.000 1.270 346 L HN 0.045 nan 8.230 nan 0.000 0.415 347 K N 0.542 120.855 120.400 -0.145 0.000 2.217 347 K HA 0.134 4.454 4.320 0.000 0.000 0.202 347 K C 0.032 176.582 176.600 -0.084 0.000 1.051 347 K CA 0.554 56.783 56.287 -0.097 0.000 0.952 347 K CB 0.174 32.649 32.500 -0.042 0.000 0.736 347 K HN 0.566 nan 8.250 nan 0.000 0.453 348 S N -0.068 115.585 115.700 -0.078 0.000 2.618 348 S HA 0.374 4.844 4.470 0.000 0.000 0.277 348 S C -0.963 173.599 174.600 -0.064 0.000 1.138 348 S CA -0.927 57.238 58.200 -0.058 0.000 0.844 348 S CB 1.651 64.837 63.200 -0.023 0.000 1.127 348 S HN -0.072 nan 8.310 nan 0.000 0.474 349 L N 1.894 123.087 121.223 -0.050 0.000 2.397 349 L HA 0.337 4.677 4.340 0.000 0.000 0.271 349 L C 1.260 178.132 176.870 0.002 0.000 1.148 349 L CA 0.332 55.149 54.840 -0.037 0.000 0.825 349 L CB 0.814 42.862 42.059 -0.019 0.000 1.117 349 L HN 0.753 nan 8.230 nan 0.000 0.456 350 S N 0.652 116.367 115.700 0.025 0.000 2.496 350 S HA -0.038 4.432 4.470 0.000 0.000 0.224 350 S C 0.318 174.924 174.600 0.010 0.000 0.996 350 S CA 0.378 58.605 58.200 0.046 0.000 0.927 350 S CB -0.054 63.198 63.200 0.087 0.000 0.774 350 S HN 0.789 nan 8.310 nan 0.000 0.524 351 D N 0.280 120.701 120.400 0.035 0.000 2.739 351 D HA 0.334 4.974 4.640 0.000 0.000 0.335 351 D C -3.068 173.270 176.300 0.064 0.000 1.216 351 D CA -1.885 52.111 54.000 -0.007 0.000 0.808 351 D CB 0.229 41.048 40.800 0.032 0.000 1.121 351 D HN 0.062 nan 8.370 nan 0.000 0.499 355 R N -0.286 120.225 120.500 0.019 0.000 2.316 355 R HA 0.092 4.432 4.340 0.000 0.000 0.202 355 R C -0.092 176.217 176.300 0.015 0.000 1.029 355 R CA 0.601 56.699 56.100 -0.005 0.000 1.018 355 R CB -0.480 29.821 30.300 0.000 0.000 0.888 355 R HN 0.455 nan 8.270 nan 0.000 0.471 356 D N -0.643 119.807 120.400 0.083 0.000 2.369 356 D HA 0.133 4.773 4.640 0.000 0.000 0.211 356 D C 0.977 177.322 176.300 0.076 0.000 1.077 356 D CA 0.573 54.654 54.000 0.134 0.000 0.842 356 D CB 0.688 41.648 40.800 0.267 0.000 0.947 356 D HN 0.335 nan 8.370 nan 0.000 0.509 357 G N 0.582 109.370 108.800 -0.021 0.000 2.141 357 G HA2 -0.255 3.705 3.960 0.000 0.000 0.231 357 G HA3 -0.255 3.705 3.960 0.000 0.000 0.231 357 G C -0.037 174.735 174.900 -0.214 0.000 0.984 357 G CA -0.509 44.487 45.100 -0.173 0.000 0.660 357 G HN 0.233 nan 8.290 nan 0.000 0.525 358 F N 0.320 120.258 119.950 -0.020 0.000 2.415 358 F HA 0.609 5.136 4.527 0.000 0.000 0.348 358 F C 0.709 176.470 175.800 -0.065 0.000 1.119 358 F CA -0.893 57.069 58.000 -0.064 0.000 1.069 358 F CB 2.029 40.943 39.000 -0.143 0.000 1.124 358 F HN -0.036 nan 8.300 nan 0.000 0.472 359 V N 3.716 123.658 119.914 0.047 0.000 2.465 359 V HA 0.177 4.297 4.120 0.000 0.000 0.279 359 V C -0.564 175.449 176.094 -0.135 0.000 1.045 359 V CA -0.587 61.707 62.300 -0.010 0.000 0.938 359 V CB 0.800 32.541 31.823 -0.137 0.000 0.986 359 V HN 0.575 nan 8.190 nan 0.000 0.467 360 H N 2.417 121.446 119.070 -0.069 0.000 2.541 360 H HA 0.424 4.980 4.556 0.000 0.000 0.316 360 H C -0.253 174.987 175.328 -0.146 0.000 1.043 360 H CA -0.564 55.430 56.048 -0.090 0.000 1.232 360 H CB 1.366 31.097 29.762 -0.052 0.000 1.406 360 H HN 0.435 nan 8.280 nan 0.000 0.469 361 V N 6.210 126.026 119.914 -0.163 0.000 2.493 361 V HA 0.054 4.174 4.120 0.000 0.000 0.292 361 V C -1.802 174.265 176.094 -0.046 0.000 1.016 361 V CA -1.327 60.823 62.300 -0.251 0.000 1.097 361 V CB -0.112 31.349 31.823 -0.603 0.000 0.947 361 V HN 0.713 nan 8.190 nan 0.000 0.479 362 P HA 0.037 nan 4.420 nan 0.000 0.266 362 P C -0.216 177.164 177.300 0.133 0.000 1.195 362 P CA -0.056 63.086 63.100 0.070 0.000 0.768 362 P CB 0.340 32.086 31.700 0.077 0.000 0.838 363 D N 3.296 123.766 120.400 0.116 0.000 2.896 363 D HA 0.096 4.736 4.640 0.000 0.000 0.240 363 D C -0.284 176.084 176.300 0.114 0.000 1.193 363 D CA -0.041 54.035 54.000 0.127 0.000 0.983 363 D CB -0.383 40.470 40.800 0.088 0.000 1.074 363 D HN 0.183 nan 8.370 nan 0.000 0.496 364 R N 1.393 121.980 120.500 0.146 0.000 2.750 364 R HA 0.465 4.805 4.340 0.000 0.000 0.281 364 R C -2.421 173.967 176.300 0.147 0.000 0.972 364 R CA -1.857 54.322 56.100 0.130 0.000 0.912 364 R CB 2.043 32.420 30.300 0.128 0.000 1.187 364 R HN 0.151 nan 8.270 nan 0.000 0.464 365 P HA 0.007 nan 4.420 nan 0.000 0.269 365 P C 0.510 177.875 177.300 0.108 0.000 1.215 365 P CA 0.586 63.749 63.100 0.105 0.000 0.780 365 P CB 0.723 32.475 31.700 0.085 0.000 0.898 366 G N 1.582 110.433 108.800 0.084 0.000 2.550 366 G HA2 -0.313 3.647 3.960 0.000 0.000 0.277 366 G HA3 -0.313 3.647 3.960 0.000 0.000 0.277 366 G C 0.793 175.659 174.900 -0.057 0.000 1.190 366 G CA 0.244 45.377 45.100 0.055 0.000 0.971 366 G HN 0.479 nan 8.290 nan 0.000 0.559 367 L N 2.131 123.321 121.223 -0.055 0.000 2.552 367 L HA 0.315 4.655 4.340 0.000 0.000 0.227 367 L C 2.454 179.396 176.870 0.120 0.000 1.146 367 L CA 1.147 55.889 54.840 -0.163 0.000 0.858 367 L CB -0.573 41.490 42.059 0.007 0.000 0.969 367 L HN 2.049 nan 8.230 nan 0.000 0.451 368 G N 0.453 109.348 108.800 0.158 0.000 2.153 368 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 368 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 368 G C 0.042 175.046 174.900 0.174 0.000 0.994 368 G CA -0.085 45.136 45.100 0.201 0.000 0.698 368 G HN 0.492 nan 8.290 nan 0.000 0.521 369 E N 0.686 120.995 120.200 0.182 0.000 2.217 369 E HA 0.242 4.592 4.350 0.000 0.000 0.279 369 E C -0.488 176.192 176.600 0.133 0.000 1.068 369 E CA -0.455 56.046 56.400 0.170 0.000 0.882 369 E CB 0.791 30.648 29.700 0.262 0.000 1.039 369 E HN 0.153 nan 8.360 nan 0.000 0.418 370 D N 4.337 124.781 120.400 0.072 0.000 2.551 370 D HA 0.079 4.719 4.640 0.000 0.000 0.223 370 D C -0.384 175.902 176.300 -0.023 0.000 1.144 370 D CA -0.209 53.817 54.000 0.043 0.000 1.025 370 D CB -0.280 40.532 40.800 0.020 0.000 1.085 370 D HN 0.366 nan 8.370 nan 0.000 0.506 371 I N 1.615 122.148 120.570 -0.062 0.000 2.533 371 I HA -0.015 4.155 4.170 0.000 0.000 0.284 371 I C 0.935 176.829 176.117 -0.372 0.000 1.109 371 I CA 0.003 61.120 61.300 -0.305 0.000 1.412 371 I CB 0.629 38.183 38.000 -0.743 0.000 1.396 371 I HN 0.102 nan 8.210 nan 0.000 0.543 372 D N 6.956 127.196 120.400 -0.267 0.000 2.522 372 D HA 0.125 4.765 4.640 0.000 0.000 0.218 372 D C 0.815 177.047 176.300 -0.114 0.000 1.149 372 D CA -0.208 53.729 54.000 -0.104 0.000 0.981 372 D CB 0.257 41.029 40.800 -0.048 0.000 1.041 372 D HN 0.322 nan 8.370 nan 0.000 0.518 373 F N 0.658 120.614 119.950 0.009 0.000 2.216 373 F HA -0.159 4.368 4.527 0.000 0.000 0.300 373 F C 2.510 178.303 175.800 -0.012 0.000 1.085 373 F CA 0.884 58.865 58.000 -0.031 0.000 1.326 373 F CB -0.325 38.644 39.000 -0.051 0.000 1.027 373 F HN 0.245 nan 8.300 nan 0.000 0.497 374 T N 0.151 114.819 114.554 0.190 0.000 2.777 374 T HA -0.220 4.130 4.350 0.000 0.000 0.266 374 T C 1.732 176.484 174.700 0.088 0.000 1.040 374 T CA 1.339 63.511 62.100 0.119 0.000 1.141 374 T CB -0.638 68.296 68.868 0.109 0.000 0.868 374 T HN 0.275 nan 8.240 nan 0.000 0.444 375 F N 1.642 121.576 119.950 -0.025 0.000 2.134 375 F HA -0.014 4.513 4.527 0.000 0.000 0.299 375 F C 1.932 177.681 175.800 -0.085 0.000 1.097 375 F CA 0.982 58.960 58.000 -0.037 0.000 1.264 375 F CB -0.414 38.566 39.000 -0.034 0.000 1.001 375 F HN 0.075 nan 8.300 nan 0.000 0.479 376 I N 0.312 120.867 120.570 -0.025 0.000 2.226 376 I HA -0.292 3.878 4.170 0.000 0.000 0.245 376 I C 2.098 178.120 176.117 -0.157 0.000 1.100 376 I CA 1.930 63.049 61.300 -0.302 0.000 1.374 376 I CB -0.611 37.087 38.000 -0.502 0.000 1.057 376 I HN 0.173 nan 8.210 nan 0.000 0.413 377 D N 0.985 121.342 120.400 -0.071 0.000 2.144 377 D HA -0.177 4.463 4.640 0.000 0.000 0.200 377 D C 1.740 177.999 176.300 -0.068 0.000 0.978 377 D CA 1.430 55.411 54.000 -0.032 0.000 0.833 377 D CB -0.147 40.658 40.800 0.009 0.000 0.961 377 D HN 0.317 nan 8.370 nan 0.000 0.470 378 N N -0.755 117.866 118.700 -0.131 0.000 2.515 378 N HA 0.023 4.763 4.740 0.000 0.000 0.185 378 N C 0.216 175.600 175.510 -0.210 0.000 1.109 378 N CA 0.185 53.141 53.050 -0.156 0.000 0.903 378 N CB 0.220 38.604 38.487 -0.171 0.000 0.969 378 N HN 0.131 nan 8.380 nan 0.000 0.450 379 N N 0.656 119.206 118.700 -0.250 0.000 2.365 379 N HA 0.103 4.843 4.740 0.000 0.000 0.257 379 N C -0.676 174.833 175.510 -0.000 0.000 1.287 379 N CA -0.132 52.806 53.050 -0.186 0.000 0.882 379 N CB 0.733 38.988 38.487 -0.387 0.000 1.250 379 N HN 0.051 nan 8.380 nan 0.000 0.507 380 R N 0.837 121.345 120.500 0.013 0.000 2.694 380 R HA 0.225 4.565 4.340 0.000 0.000 0.268 380 R C 0.526 176.853 176.300 0.045 0.000 1.061 380 R CA -0.094 56.048 56.100 0.071 0.000 1.133 380 R CB 0.920 31.248 30.300 0.047 0.000 1.020 380 R HN -0.141 nan 8.270 nan 0.000 0.475 381 V N 0.000 119.945 119.914 0.052 0.000 2.409 381 V HA 0.000 4.120 4.120 0.000 0.000 0.244 381 V CA 0.000 62.313 62.300 0.021 0.000 1.235 381 V CB 0.000 31.826 31.823 0.005 0.000 1.184 381 V HN 0.000 nan 8.190 nan 0.000 0.556