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 3i33_1_A DATA FIRST_RESID 5 DATA SEQUENCE MPAIGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTIFDAKRL IGRKFEDATV QSDMKHWPFR VVSEGGKPKV DATA SEQUENCE QVEYKGETKT FFPEEISSMV LTKMKEIAEA YLGGKVHSAV ITVPAYFNDS DATA SEQUENCE QRQATKDAGT ITGLNVLRII NEPTAAAIAY GLDKKGCAGG EKNVLIFDLG DATA SEQUENCE GGTFDVSILT IEDGIFEVKS TAGDTHLGGE DFDNRMVSHL AEEFKRKHKK DATA SEQUENCE DIGPNKRAVR RLRTACERAK RTLSSSTQAS IEIDSLYEGV DFYTSITRAR DATA SEQUENCE FEELNADLFR GTLEPVEKAL RDAKLDKGQI QEIVLVGGST RIPKIQKLLQ DATA SEQUENCE DFFNGKELNK SINPDEAVAY GAAVQAAILI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.331 176.300 0.052 0.000 1.140 5 M CA 0.000 55.331 55.300 0.051 0.000 0.988 5 M CB 0.000 32.652 32.600 0.087 0.000 1.302 6 P HA 0.729 nan 4.420 nan 0.000 0.276 6 P C -1.054 176.289 177.300 0.071 0.000 1.252 6 P CA -0.607 62.534 63.100 0.067 0.000 0.802 6 P CB 0.798 32.547 31.700 0.083 0.000 1.035 7 A N 1.310 124.166 122.820 0.059 0.000 2.271 7 A HA 0.636 4.994 4.320 0.063 0.000 0.288 7 A C 0.500 178.110 177.584 0.044 0.000 1.094 7 A CA -0.793 51.274 52.037 0.051 0.000 0.828 7 A CB 0.008 19.027 19.000 0.032 0.000 1.091 7 A HN 0.654 nan 8.150 nan 0.000 0.493 8 I N -1.706 118.882 120.570 0.030 0.000 2.797 8 I HA 0.836 5.044 4.170 0.063 0.000 0.307 8 I C 0.213 176.329 176.117 -0.000 0.000 1.033 8 I CA -1.014 60.294 61.300 0.014 0.000 1.071 8 I CB 2.237 40.241 38.000 0.007 0.000 1.255 8 I HN 0.581 nan 8.210 nan 0.000 0.445 9 G N 4.841 113.634 108.800 -0.011 0.000 2.368 9 G HA2 0.695 4.693 3.960 0.063 0.000 0.320 9 G HA3 0.695 4.693 3.960 0.063 0.000 0.320 9 G C -0.887 174.004 174.900 -0.016 0.000 1.158 9 G CA -0.640 44.451 45.100 -0.015 0.000 0.912 9 G HN 0.587 nan 8.290 nan 0.000 0.456 10 I N 2.075 122.636 120.570 -0.015 0.000 2.418 10 I HA 0.187 4.395 4.170 0.063 0.000 0.287 10 I C -1.006 175.103 176.117 -0.014 0.000 1.008 10 I CA -0.839 60.454 61.300 -0.012 0.000 1.104 10 I CB 2.259 40.254 38.000 -0.009 0.000 1.264 10 I HN 0.338 nan 8.210 nan 0.000 0.438 11 D N 7.268 127.663 120.400 -0.007 0.000 2.365 11 D HA 0.162 4.840 4.640 0.063 0.000 0.237 11 D C -0.758 175.543 176.300 0.002 0.000 1.190 11 D CA -0.369 53.626 54.000 -0.009 0.000 0.867 11 D CB 1.129 41.932 40.800 0.005 0.000 1.050 11 D HN 0.268 nan 8.370 nan 0.000 0.491 12 L N 4.985 126.201 121.223 -0.011 0.000 2.328 12 L HA 0.543 4.921 4.340 0.063 0.000 0.280 12 L C 0.333 177.204 176.870 0.002 0.000 1.111 12 L CA -0.224 54.618 54.840 0.003 0.000 0.909 12 L CB 0.518 42.578 42.059 0.002 0.000 1.277 12 L HN 0.364 nan 8.230 nan 0.000 0.433 13 G N 1.920 110.740 108.800 0.033 0.000 2.477 13 G HA2 0.349 4.346 3.960 0.063 0.000 0.304 13 G HA3 0.349 4.346 3.960 0.063 0.000 0.304 13 G C 0.571 175.510 174.900 0.066 0.000 1.175 13 G CA 0.028 45.156 45.100 0.047 0.000 0.907 13 G HN 0.539 nan 8.290 nan 0.000 0.509 14 T N -0.063 114.538 114.554 0.077 0.000 2.684 14 T HA -0.176 4.212 4.350 0.063 0.000 0.267 14 T C 2.603 177.371 174.700 0.114 0.000 1.036 14 T CA 2.475 64.638 62.100 0.104 0.000 1.148 14 T CB -0.227 68.714 68.868 0.122 0.000 0.863 14 T HN 0.744 nan 8.240 nan 0.000 0.436 15 T N -2.295 112.340 114.554 0.134 0.000 3.026 15 T HA 0.259 4.647 4.350 0.063 0.000 0.245 15 T C 0.143 174.800 174.700 -0.071 0.000 1.004 15 T CA -0.272 61.890 62.100 0.104 0.000 1.069 15 T CB 0.024 68.993 68.868 0.169 0.000 1.005 15 T HN 0.284 nan 8.240 nan 0.000 0.472 16 Y N 0.832 121.192 120.300 0.101 0.000 2.545 16 Y HA 0.710 5.301 4.550 0.069 0.000 0.348 16 Y C -0.172 175.755 175.900 0.045 0.000 1.002 16 Y CA -1.013 57.129 58.100 0.070 0.000 1.039 16 Y CB 2.651 41.138 38.460 0.044 0.000 1.271 16 Y HN 0.047 nan 8.280 nan 0.000 0.467 17 S N 0.753 116.569 115.700 0.194 0.000 2.600 17 S HA 0.713 5.221 4.470 0.063 0.000 0.300 17 S C -1.497 173.160 174.600 0.095 0.000 1.087 17 S CA -0.663 57.602 58.200 0.108 0.000 0.965 17 S CB 1.892 65.127 63.200 0.057 0.000 1.089 17 S HN 0.720 nan 8.310 nan 0.000 0.496 18 C N 2.127 121.457 119.300 0.050 0.000 2.782 18 C HA 0.815 5.313 4.460 0.063 0.000 0.328 18 C C -0.995 173.995 174.990 -0.001 0.000 1.145 18 C CA -0.294 58.739 59.018 0.025 0.000 1.358 18 C CB 0.625 28.380 27.740 0.026 0.000 1.841 18 C HN 0.749 nan 8.230 nan 0.000 0.477 19 V N 5.433 125.330 119.914 -0.027 0.000 2.588 19 V HA 0.963 5.121 4.120 0.063 0.000 0.304 19 V C 0.141 176.184 176.094 -0.085 0.000 1.042 19 V CA 0.769 63.041 62.300 -0.047 0.000 0.877 19 V CB 1.733 33.528 31.823 -0.048 0.000 0.996 19 V HN 1.288 nan 8.190 nan 0.000 0.425 20 G N 3.545 112.299 108.800 -0.076 0.000 2.569 20 G HA2 0.725 4.723 3.960 0.063 0.000 0.300 20 G HA3 0.725 4.723 3.960 0.063 0.000 0.300 20 G C -1.741 173.109 174.900 -0.083 0.000 1.269 20 G CA -0.568 44.468 45.100 -0.107 0.000 0.959 20 G HN 1.177 nan 8.290 nan 0.000 0.478 21 V N 0.478 120.338 119.914 -0.090 0.000 2.888 21 V HA 0.732 4.889 4.120 0.063 0.000 0.309 21 V C -1.797 174.309 176.094 0.020 0.000 1.114 21 V CA -1.052 61.243 62.300 -0.008 0.000 0.940 21 V CB 1.895 33.730 31.823 0.019 0.000 1.021 21 V HN 0.728 nan 8.190 nan 0.000 0.426 22 F N 5.808 125.708 119.950 -0.082 0.000 2.385 22 F HA 0.697 5.261 4.527 0.062 0.000 0.360 22 F C 0.020 175.802 175.800 -0.030 0.000 1.122 22 F CA 0.178 58.127 58.000 -0.086 0.000 1.090 22 F CB 1.010 39.953 39.000 -0.095 0.000 1.150 22 F HN 0.564 nan 8.300 nan 0.000 0.472 23 Q N 4.834 124.438 119.800 -0.325 0.000 2.345 23 Q HA 0.242 4.620 4.340 0.063 0.000 0.275 23 Q C -0.780 175.075 176.000 -0.241 0.000 1.063 23 Q CA -1.057 54.648 55.803 -0.162 0.000 0.819 23 Q CB 2.062 30.824 28.738 0.040 0.000 1.356 23 Q HN 0.683 nan 8.270 nan 0.000 0.418 24 H N 0.587 119.524 119.070 -0.222 0.000 2.626 24 H HA -0.248 4.346 4.556 0.063 0.000 0.317 24 H C 0.887 176.042 175.328 -0.288 0.000 1.140 24 H CA 1.326 57.264 56.048 -0.183 0.000 1.134 24 H CB -0.960 28.727 29.762 -0.125 0.000 1.486 24 H HN 1.166 nan 8.280 nan 0.000 0.417 25 G N -0.004 108.551 108.800 -0.408 0.000 2.179 25 G HA2 -0.328 3.669 3.960 0.063 0.000 0.260 25 G HA3 -0.328 3.669 3.960 0.063 0.000 0.260 25 G C 0.282 174.807 174.900 -0.626 0.000 0.977 25 G CA 1.037 45.919 45.100 -0.364 0.000 0.641 25 G HN 0.820 nan 8.290 nan 0.000 0.533 26 K N -1.121 118.731 120.400 -0.913 0.000 2.512 26 K HA 0.774 5.132 4.320 0.063 0.000 0.263 26 K C -0.736 175.506 176.600 -0.597 0.000 0.966 26 K CA -1.138 54.811 56.287 -0.564 0.000 0.851 26 K CB 2.321 34.683 32.500 -0.230 0.000 1.395 26 K HN 0.177 nan 8.250 nan 0.000 0.440 27 V N 1.705 121.392 119.914 -0.378 0.000 2.498 27 V HA 0.195 4.352 4.120 0.063 0.000 0.279 27 V C -0.418 175.521 176.094 -0.259 0.000 1.048 27 V CA -0.350 61.714 62.300 -0.393 0.000 0.967 27 V CB 0.945 32.197 31.823 -0.952 0.000 0.988 27 V HN 0.733 nan 8.190 nan 0.000 0.473 28 E N 4.633 124.726 120.200 -0.179 0.000 2.145 28 E HA 0.453 4.841 4.350 0.063 0.000 0.270 28 E C -1.025 175.464 176.600 -0.185 0.000 0.906 28 E CA -0.729 55.597 56.400 -0.123 0.000 0.761 28 E CB 1.929 31.613 29.700 -0.027 0.000 1.116 28 E HN 0.413 nan 8.360 nan 0.000 0.408 29 I N 4.126 124.613 120.570 -0.140 0.000 2.371 29 I HA 0.226 4.433 4.170 0.063 0.000 0.290 29 I C 0.289 176.270 176.117 -0.228 0.000 1.028 29 I CA -0.322 60.893 61.300 -0.141 0.000 1.345 29 I CB 0.420 38.393 38.000 -0.046 0.000 1.407 29 I HN 0.492 nan 8.210 nan 0.000 0.501 30 I N 5.420 125.804 120.570 -0.310 0.000 2.342 30 I HA 0.322 4.530 4.170 0.063 0.000 0.291 30 I C 0.720 176.724 176.117 -0.188 0.000 1.010 30 I CA -0.428 60.600 61.300 -0.452 0.000 1.308 30 I CB 1.406 39.067 38.000 -0.564 0.000 1.400 30 I HN 0.625 nan 8.210 nan 0.000 0.488 31 A N 5.739 128.499 122.820 -0.100 0.000 2.388 31 A HA 0.371 4.728 4.320 0.063 0.000 0.257 31 A C 0.089 177.674 177.584 0.002 0.000 1.095 31 A CA -0.588 51.436 52.037 -0.022 0.000 0.791 31 A CB 0.223 19.232 19.000 0.016 0.000 1.029 31 A HN 0.843 nan 8.150 nan 0.000 0.489 32 N N 0.486 119.189 118.700 0.004 0.000 2.374 32 N HA 0.149 4.927 4.740 0.063 0.000 0.284 32 N C 0.168 175.690 175.510 0.019 0.000 1.280 32 N CA 0.100 53.157 53.050 0.012 0.000 0.963 32 N CB 0.084 38.576 38.487 0.008 0.000 1.141 32 N HN 0.571 nan 8.380 nan 0.000 0.565 33 D N -2.366 118.042 120.400 0.014 0.000 2.349 33 D HA -0.086 4.592 4.640 0.063 0.000 0.224 33 D C 0.405 176.709 176.300 0.007 0.000 1.029 33 D CA 0.786 54.794 54.000 0.013 0.000 0.879 33 D CB -0.331 40.474 40.800 0.008 0.000 0.906 33 D HN 0.654 nan 8.370 nan 0.000 0.528 34 Q N -0.486 119.316 119.800 0.004 0.000 2.247 34 Q HA 0.305 4.683 4.340 0.063 0.000 0.204 34 Q C 0.808 176.810 176.000 0.004 0.000 0.872 34 Q CA 0.196 56.000 55.803 0.001 0.000 0.951 34 Q CB 0.792 29.528 28.738 -0.004 0.000 1.099 34 Q HN 0.421 nan 8.270 nan 0.000 0.501 35 G N 1.722 110.528 108.800 0.009 0.000 2.143 35 G HA2 -0.198 3.800 3.960 0.063 0.000 0.249 35 G HA3 -0.198 3.800 3.960 0.063 0.000 0.249 35 G C -0.260 174.643 174.900 0.005 0.000 0.981 35 G CA -0.220 44.886 45.100 0.011 0.000 0.665 35 G HN 0.254 nan 8.290 nan 0.000 0.528 36 N N -0.335 118.368 118.700 0.005 0.000 2.430 36 N HA 0.468 5.246 4.740 0.063 0.000 0.292 36 N C 1.126 176.634 175.510 -0.003 0.000 1.051 36 N CA -0.604 52.447 53.050 0.001 0.000 0.917 36 N CB 1.192 39.687 38.487 0.013 0.000 1.164 36 N HN 0.257 nan 8.380 nan 0.000 0.484 37 R N -0.440 120.050 120.500 -0.017 0.000 2.313 37 R HA 0.044 4.422 4.340 0.063 0.000 0.199 37 R C 0.399 176.688 176.300 -0.018 0.000 0.958 37 R CA 0.512 56.596 56.100 -0.027 0.000 1.047 37 R CB 0.107 30.388 30.300 -0.032 0.000 0.955 37 R HN 0.641 nan 8.270 nan 0.000 0.481 38 T N -2.985 111.568 114.554 -0.003 0.000 2.906 38 T HA 0.477 4.865 4.350 0.063 0.000 0.295 38 T C -0.323 174.474 174.700 0.162 0.000 1.061 38 T CA -0.753 61.380 62.100 0.056 0.000 1.000 38 T CB 2.703 71.540 68.868 -0.051 0.000 1.103 38 T HN -0.242 nan 8.240 nan 0.000 0.486 39 T N 3.527 118.220 114.554 0.232 0.000 2.879 39 T HA 0.554 4.942 4.350 0.063 0.000 0.290 39 T C -2.865 171.915 174.700 0.133 0.000 0.993 39 T CA -1.141 61.057 62.100 0.162 0.000 0.975 39 T CB 1.617 70.525 68.868 0.065 0.000 0.981 39 T HN 0.438 nan 8.240 nan 0.000 0.439 40 P HA 0.124 nan 4.420 nan 0.000 0.265 40 P C -0.234 177.062 177.300 -0.007 0.000 1.193 40 P CA -0.119 62.786 63.100 -0.325 0.000 0.765 40 P CB 0.330 31.748 31.700 -0.471 0.000 0.823 41 S N 2.363 118.104 115.700 0.069 0.000 4.069 41 S HA 0.194 4.702 4.470 0.063 0.000 0.192 41 S C -0.496 174.148 174.600 0.074 0.000 1.441 41 S CA 0.131 58.371 58.200 0.067 0.000 0.994 41 S CB -1.214 62.003 63.200 0.027 0.000 1.456 41 S HN 0.310 nan 8.310 nan 0.000 0.458 42 Y N 0.011 120.243 120.300 -0.113 0.000 2.462 42 Y HA 0.580 5.184 4.550 0.090 0.000 0.346 42 Y C -0.148 175.656 175.900 -0.160 0.000 0.976 42 Y CA -1.151 56.891 58.100 -0.097 0.000 1.044 42 Y CB 1.637 40.038 38.460 -0.098 0.000 1.230 42 Y HN 0.011 nan 8.280 nan 0.000 0.455 43 V N 2.779 122.628 119.914 -0.109 0.000 2.525 43 V HA 0.829 4.986 4.120 0.063 0.000 0.299 43 V C -0.624 175.253 176.094 -0.363 0.000 1.034 43 V CA -0.949 61.167 62.300 -0.307 0.000 0.863 43 V CB 1.485 33.058 31.823 -0.417 0.000 0.999 43 V HN 0.859 nan 8.190 nan 0.000 0.423 44 A N 4.701 127.257 122.820 -0.440 0.000 2.337 44 A HA 0.984 5.342 4.320 0.063 0.000 0.329 44 A C -1.272 175.962 177.584 -0.583 0.000 1.146 44 A CA -0.362 51.493 52.037 -0.303 0.000 0.800 44 A CB 0.981 19.927 19.000 -0.091 0.000 1.220 44 A HN 0.620 nan 8.150 nan 0.000 0.472 45 F N 0.681 120.584 119.950 -0.079 0.000 2.520 45 F HA 0.677 5.233 4.527 0.050 0.000 0.322 45 F C 0.882 176.746 175.800 0.106 0.000 1.103 45 F CA -0.106 57.868 58.000 -0.045 0.000 0.926 45 F CB 2.739 41.677 39.000 -0.104 0.000 1.154 45 F HN 0.760 nan 8.300 nan 0.000 0.453 46 T N -2.658 112.115 114.554 0.366 0.000 2.693 46 T HA 0.279 4.667 4.350 0.063 0.000 0.278 46 T C 0.308 175.167 174.700 0.265 0.000 0.994 46 T CA -0.474 61.780 62.100 0.256 0.000 1.033 46 T CB 1.318 70.278 68.868 0.154 0.000 1.342 46 T HN 0.469 nan 8.240 nan 0.000 0.538 47 D N -0.156 120.330 120.400 0.145 0.000 2.350 47 D HA 0.007 4.685 4.640 0.063 0.000 0.216 47 D C 1.645 177.968 176.300 0.038 0.000 0.968 47 D CA 1.796 55.841 54.000 0.075 0.000 0.894 47 D CB 0.026 40.854 40.800 0.047 0.000 0.909 47 D HN 0.748 nan 8.370 nan 0.000 0.520 48 T N -4.689 109.912 114.554 0.078 0.000 3.009 48 T HA 0.290 4.678 4.350 0.063 0.000 0.267 48 T C 0.489 175.250 174.700 0.101 0.000 0.942 48 T CA -0.549 61.583 62.100 0.052 0.000 0.883 48 T CB 0.693 69.584 68.868 0.039 0.000 1.192 48 T HN -0.069 nan 8.240 nan 0.000 0.524 49 E N 0.643 120.956 120.200 0.188 0.000 2.383 49 E HA 0.537 4.924 4.350 0.063 0.000 0.275 49 E C -1.489 175.255 176.600 0.239 0.000 0.918 49 E CA -0.912 55.596 56.400 0.180 0.000 0.764 49 E CB 3.002 32.748 29.700 0.075 0.000 1.252 49 E HN 0.078 nan 8.360 nan 0.000 0.449 50 R N 2.956 123.505 120.500 0.081 0.000 2.360 50 R HA 0.450 4.828 4.340 0.063 0.000 0.318 50 R C -1.288 174.864 176.300 -0.247 0.000 0.950 50 R CA -0.389 55.549 56.100 -0.270 0.000 0.837 50 R CB 0.582 30.651 30.300 -0.386 0.000 1.165 50 R HN 0.426 nan 8.270 nan 0.000 0.458 51 L N 5.967 127.006 121.223 -0.307 0.000 2.334 51 L HA 0.611 4.989 4.340 0.063 0.000 0.276 51 L C -0.360 176.366 176.870 -0.241 0.000 1.014 51 L CA -0.937 53.781 54.840 -0.202 0.000 0.815 51 L CB 2.004 43.985 42.059 -0.131 0.000 1.268 51 L HN 0.539 nan 8.230 nan 0.000 0.428 52 I N 1.473 121.946 120.570 -0.163 0.000 2.533 52 I HA 0.677 4.884 4.170 0.063 0.000 0.290 52 I C 0.563 176.632 176.117 -0.079 0.000 1.056 52 I CA -0.363 60.854 61.300 -0.138 0.000 1.057 52 I CB 1.855 39.772 38.000 -0.139 0.000 1.240 52 I HN 0.839 nan 8.210 nan 0.000 0.423 53 G N 4.928 113.698 108.800 -0.049 0.000 2.503 53 G HA2 -0.229 3.769 3.960 0.063 0.000 0.235 53 G HA3 -0.229 3.769 3.960 0.063 0.000 0.235 53 G C 0.374 175.226 174.900 -0.079 0.000 1.179 53 G CA 0.235 45.309 45.100 -0.043 0.000 0.944 53 G HN 0.558 nan 8.290 nan 0.000 0.580 54 D N 0.787 121.148 120.400 -0.065 0.000 2.123 54 D HA -0.047 4.631 4.640 0.063 0.000 0.196 54 D C 2.829 179.076 176.300 -0.088 0.000 0.992 54 D CA 2.212 56.165 54.000 -0.079 0.000 0.833 54 D CB -0.570 40.209 40.800 -0.036 0.000 0.954 54 D HN 0.786 nan 8.370 nan 0.000 0.455 55 A N 1.235 124.015 122.820 -0.067 0.000 1.908 55 A HA -0.099 4.259 4.320 0.063 0.000 0.218 55 A C 2.340 179.883 177.584 -0.068 0.000 1.181 55 A CA 2.291 54.292 52.037 -0.060 0.000 0.627 55 A CB -0.562 18.407 19.000 -0.052 0.000 0.818 55 A HN 0.264 nan 8.150 nan 0.000 0.445 56 A N -0.354 122.421 122.820 -0.075 0.000 1.872 56 A HA -0.110 4.248 4.320 0.063 0.000 0.214 56 A C 2.142 179.685 177.584 -0.069 0.000 1.187 56 A CA 1.870 53.878 52.037 -0.048 0.000 0.614 56 A CB -0.460 18.531 19.000 -0.014 0.000 0.826 56 A HN 0.533 nan 8.150 nan 0.000 0.442 57 K N -0.367 119.895 120.400 -0.231 0.000 2.097 57 K HA -0.182 4.176 4.320 0.063 0.000 0.206 57 K C 1.362 177.810 176.600 -0.254 0.000 1.049 57 K CA 1.660 57.651 56.287 -0.493 0.000 0.933 57 K CB -0.194 31.834 32.500 -0.786 0.000 0.717 57 K HN 0.387 nan 8.250 nan 0.000 0.442 58 N N 1.065 119.667 118.700 -0.162 0.000 2.453 58 N HA -0.134 4.644 4.740 0.063 0.000 0.183 58 N C 0.999 176.474 175.510 -0.058 0.000 1.041 58 N CA 1.004 53.994 53.050 -0.099 0.000 0.900 58 N CB 0.114 38.557 38.487 -0.073 0.000 0.961 58 N HN 0.455 nan 8.380 nan 0.000 0.443 59 Q N -0.825 118.949 119.800 -0.043 0.000 2.198 59 Q HA 0.255 4.633 4.340 0.063 0.000 0.209 59 Q C 1.253 177.266 176.000 0.022 0.000 0.848 59 Q CA -0.009 55.790 55.803 -0.007 0.000 0.974 59 Q CB -0.217 28.521 28.738 0.000 0.000 1.115 59 Q HN -0.014 nan 8.270 nan 0.000 0.494 60 V N 0.443 120.369 119.914 0.019 0.000 2.490 60 V HA -0.228 3.930 4.120 0.063 0.000 0.250 60 V C 2.091 178.229 176.094 0.073 0.000 1.061 60 V CA 2.038 64.383 62.300 0.076 0.000 1.064 60 V CB -0.594 31.277 31.823 0.081 0.000 0.670 60 V HN 0.582 nan 8.190 nan 0.000 0.461 61 A N -0.626 122.217 122.820 0.039 0.000 1.933 61 A HA -0.180 4.177 4.320 0.063 0.000 0.218 61 A C 2.077 179.691 177.584 0.050 0.000 1.175 61 A CA 2.139 54.201 52.037 0.041 0.000 0.628 61 A CB -0.401 18.611 19.000 0.021 0.000 0.814 61 A HN 0.510 nan 8.150 nan 0.000 0.444 62 M N -1.338 118.290 119.600 0.047 0.000 2.509 62 M HA 0.159 4.677 4.480 0.063 0.000 0.250 62 M C 0.373 176.713 176.300 0.066 0.000 1.132 62 M CA 0.582 55.912 55.300 0.049 0.000 1.080 62 M CB -0.733 31.889 32.600 0.036 0.000 1.408 62 M HN 0.450 nan 8.290 nan 0.000 0.484 63 N N 0.514 119.265 118.700 0.084 0.000 2.673 63 N HA 0.196 4.974 4.740 0.063 0.000 0.265 63 N C -2.246 173.351 175.510 0.146 0.000 1.709 63 N CA -1.115 51.999 53.050 0.107 0.000 0.792 63 N CB 0.971 39.517 38.487 0.099 0.000 1.286 63 N HN -0.095 nan 8.380 nan 0.000 0.506 64 P HA -0.005 nan 4.420 nan 0.000 0.220 64 P C 0.836 178.286 177.300 0.249 0.000 1.152 64 P CA 1.046 64.271 63.100 0.208 0.000 0.812 64 P CB 0.330 32.136 31.700 0.176 0.000 0.792 65 T N -0.414 114.259 114.554 0.199 0.000 3.023 65 T HA 0.038 4.426 4.350 0.063 0.000 0.266 65 T C 1.259 176.091 174.700 0.221 0.000 1.093 65 T CA 0.894 63.117 62.100 0.205 0.000 1.129 65 T CB -0.383 68.573 68.868 0.147 0.000 0.899 65 T HN 0.147 nan 8.240 nan 0.000 0.491 66 N N 1.217 120.039 118.700 0.204 0.000 2.282 66 N HA 0.112 4.889 4.740 0.063 0.000 0.240 66 N C -0.649 175.002 175.510 0.234 0.000 1.182 66 N CA 0.084 53.260 53.050 0.210 0.000 0.874 66 N CB 1.111 39.727 38.487 0.214 0.000 1.126 66 N HN 0.202 nan 8.380 nan 0.000 0.516 67 T N 2.175 116.857 114.554 0.213 0.000 2.788 67 T HA 0.395 4.782 4.350 0.063 0.000 0.296 67 T C 0.285 175.052 174.700 0.112 0.000 1.009 67 T CA -0.388 61.824 62.100 0.186 0.000 0.949 67 T CB 1.256 70.277 68.868 0.256 0.000 0.946 67 T HN -0.089 nan 8.240 nan 0.000 0.453 68 I N 5.379 125.861 120.570 -0.146 0.000 2.396 68 I HA 0.567 4.775 4.170 0.063 0.000 0.292 68 I C -0.014 175.800 176.117 -0.505 0.000 0.999 68 I CA -0.965 59.945 61.300 -0.650 0.000 1.310 68 I CB 0.373 37.988 38.000 -0.641 0.000 1.404 68 I HN 0.632 nan 8.210 nan 0.000 0.496 69 F N 1.683 121.190 119.950 -0.740 0.000 2.754 69 F HA 0.535 5.120 4.527 0.098 0.000 0.320 69 F C 0.079 175.600 175.800 -0.465 0.000 1.156 69 F CA -1.158 56.390 58.000 -0.754 0.000 0.950 69 F CB 0.693 38.949 39.000 -1.241 0.000 1.388 69 F HN 0.357 nan 8.300 nan 0.000 0.485 70 D N -0.251 120.078 120.400 -0.117 0.000 3.012 70 D HA -0.204 4.474 4.640 0.063 0.000 0.222 70 D C 1.317 177.530 176.300 -0.144 0.000 1.167 70 D CA 1.049 55.038 54.000 -0.018 0.000 0.854 70 D CB -1.171 39.719 40.800 0.150 0.000 1.107 70 D HN 0.922 nan 8.370 nan 0.000 0.421 71 A N 0.083 122.775 122.820 -0.214 0.000 2.019 71 A HA -0.211 4.147 4.320 0.063 0.000 0.219 71 A C 2.047 179.636 177.584 0.008 0.000 1.164 71 A CA 1.993 53.937 52.037 -0.156 0.000 0.644 71 A CB -0.261 18.643 19.000 -0.159 0.000 0.805 71 A HN 0.329 nan 8.150 nan 0.000 0.449 72 K N -0.237 120.204 120.400 0.069 0.000 2.280 72 K HA -0.098 4.260 4.320 0.063 0.000 0.202 72 K C 1.957 178.699 176.600 0.235 0.000 1.047 72 K CA 1.041 57.432 56.287 0.174 0.000 0.942 72 K CB -0.113 32.492 32.500 0.176 0.000 0.739 72 K HN 0.485 nan 8.250 nan 0.000 0.457 73 R N -0.152 120.488 120.500 0.233 0.000 2.236 73 R HA 0.010 4.388 4.340 0.063 0.000 0.208 73 R C 1.764 178.227 176.300 0.271 0.000 1.036 73 R CA 0.632 56.911 56.100 0.299 0.000 1.001 73 R CB 0.096 30.670 30.300 0.456 0.000 0.896 73 R HN 0.228 nan 8.270 nan 0.000 0.464 74 L N 0.060 121.408 121.223 0.209 0.000 2.515 74 L HA 0.221 4.599 4.340 0.063 0.000 0.223 74 L C 1.067 177.993 176.870 0.094 0.000 1.079 74 L CA -0.267 54.677 54.840 0.174 0.000 0.857 74 L CB 0.311 42.462 42.059 0.153 0.000 1.050 74 L HN 0.097 nan 8.230 nan 0.000 0.476 75 I N 1.138 121.745 120.570 0.061 0.000 2.668 75 I HA 0.055 4.263 4.170 0.063 0.000 0.285 75 I C 1.327 177.390 176.117 -0.090 0.000 1.168 75 I CA 0.986 62.293 61.300 0.012 0.000 1.424 75 I CB 0.584 38.610 38.000 0.043 0.000 1.377 75 I HN 0.391 nan 8.210 nan 0.000 0.560 76 G N 5.893 114.652 108.800 -0.068 0.000 2.168 76 G HA2 -0.288 3.710 3.960 0.063 0.000 0.263 76 G HA3 -0.288 3.710 3.960 0.063 0.000 0.263 76 G C 0.415 175.270 174.900 -0.074 0.000 0.977 76 G CA 0.114 45.151 45.100 -0.105 0.000 0.659 76 G HN 0.646 nan 8.290 nan 0.000 0.533 77 R N -0.447 120.042 120.500 -0.018 0.000 2.691 77 R HA 0.667 5.044 4.340 0.063 0.000 0.259 77 R C 0.092 176.429 176.300 0.062 0.000 1.048 77 R CA -0.742 55.368 56.100 0.016 0.000 1.086 77 R CB 0.992 31.316 30.300 0.040 0.000 1.166 77 R HN 0.152 nan 8.270 nan 0.000 0.526 78 K N 0.578 121.019 120.400 0.069 0.000 2.123 78 K HA 0.150 4.508 4.320 0.063 0.000 0.259 78 K C 0.483 177.177 176.600 0.156 0.000 0.960 78 K CA -0.430 55.925 56.287 0.114 0.000 0.872 78 K CB 0.919 33.470 32.500 0.085 0.000 1.079 78 K HN 0.381 nan 8.250 nan 0.000 0.440 79 F N 2.517 122.505 119.950 0.063 0.000 2.120 79 F HA -0.280 4.272 4.527 0.042 0.000 0.300 79 F C 2.120 177.951 175.800 0.052 0.000 1.095 79 F CA 2.591 60.633 58.000 0.069 0.000 1.249 79 F CB -0.046 38.992 39.000 0.063 0.000 0.995 79 F HN 0.799 nan 8.300 nan 0.000 0.480 80 E N 0.057 120.305 120.200 0.080 0.000 2.502 80 E HA 0.011 4.399 4.350 0.063 0.000 0.194 80 E C 0.505 177.072 176.600 -0.055 0.000 1.062 80 E CA 0.593 56.980 56.400 -0.021 0.000 0.867 80 E CB -1.023 28.723 29.700 0.077 0.000 0.888 80 E HN 0.393 nan 8.360 nan 0.000 0.510 81 D N -0.062 120.315 120.400 -0.038 0.000 2.488 81 D HA 0.296 4.974 4.640 0.063 0.000 0.238 81 D C 1.445 177.707 176.300 -0.064 0.000 1.138 81 D CA 0.571 54.552 54.000 -0.031 0.000 0.873 81 D CB 1.505 42.302 40.800 -0.005 0.000 1.183 81 D HN 0.251 nan 8.370 nan 0.000 0.458 82 A N 2.514 125.305 122.820 -0.048 0.000 1.940 82 A HA -0.218 4.139 4.320 0.063 0.000 0.219 82 A C 2.119 179.666 177.584 -0.063 0.000 1.176 82 A CA 2.346 54.347 52.037 -0.059 0.000 0.631 82 A CB -0.837 18.138 19.000 -0.042 0.000 0.814 82 A HN 0.703 nan 8.150 nan 0.000 0.446 83 T N -2.573 111.962 114.554 -0.032 0.000 2.746 83 T HA -0.112 4.276 4.350 0.063 0.000 0.267 83 T C 1.703 176.382 174.700 -0.035 0.000 1.039 83 T CA 1.567 63.662 62.100 -0.008 0.000 1.142 83 T CB -0.853 68.040 68.868 0.041 0.000 0.866 83 T HN 0.087 nan 8.240 nan 0.000 0.444 84 V N 1.829 121.721 119.914 -0.037 0.000 2.295 84 V HA -0.151 4.007 4.120 0.063 0.000 0.246 84 V C 3.138 179.133 176.094 -0.165 0.000 1.049 84 V CA 1.714 63.988 62.300 -0.044 0.000 1.024 84 V CB -0.756 31.048 31.823 -0.032 0.000 0.648 84 V HN 0.434 nan 8.190 nan 0.000 0.447 85 Q N -0.346 119.325 119.800 -0.216 0.000 2.124 85 Q HA -0.177 4.201 4.340 0.063 0.000 0.202 85 Q C 2.567 178.445 176.000 -0.202 0.000 0.977 85 Q CA 2.002 57.658 55.803 -0.246 0.000 0.850 85 Q CB -0.673 27.931 28.738 -0.223 0.000 0.901 85 Q HN 0.635 nan 8.270 nan 0.000 0.429 86 S N 0.805 116.403 115.700 -0.170 0.000 2.355 86 S HA -0.135 4.373 4.470 0.063 0.000 0.222 86 S C 1.347 175.832 174.600 -0.192 0.000 1.031 86 S CA 1.243 59.352 58.200 -0.152 0.000 0.993 86 S CB -0.018 63.105 63.200 -0.127 0.000 0.859 86 S HN 0.232 nan 8.310 nan 0.000 0.453 87 D N 1.084 121.291 120.400 -0.322 0.000 2.144 87 D HA -0.054 4.623 4.640 0.063 0.000 0.199 87 D C 1.926 177.563 176.300 -1.104 0.000 0.984 87 D CA 1.029 54.605 54.000 -0.706 0.000 0.834 87 D CB -0.374 39.911 40.800 -0.858 0.000 0.955 87 D HN 0.458 nan 8.370 nan 0.000 0.465 88 M N 0.231 119.424 119.600 -0.677 0.000 2.202 88 M HA -0.159 4.359 4.480 0.063 0.000 0.262 88 M C 1.830 177.952 176.300 -0.296 0.000 1.063 88 M CA 1.321 56.420 55.300 -0.334 0.000 1.097 88 M CB -0.101 32.444 32.600 -0.091 0.000 1.382 88 M HN -0.101 nan 8.290 nan 0.000 0.413 89 K N -0.915 119.278 120.400 -0.345 0.000 2.362 89 K HA -0.126 4.232 4.320 0.063 0.000 0.200 89 K C 0.807 177.083 176.600 -0.541 0.000 1.046 89 K CA 0.901 56.945 56.287 -0.405 0.000 0.952 89 K CB -0.125 32.094 32.500 -0.468 0.000 0.753 89 K HN 0.515 nan 8.250 nan 0.000 0.466 90 H N -2.113 116.750 119.070 -0.346 0.000 2.652 90 H HA 0.112 4.703 4.556 0.057 0.000 0.274 90 H C -0.344 174.896 175.328 -0.147 0.000 1.021 90 H CA -0.368 55.529 56.048 -0.252 0.000 1.187 90 H CB 0.368 29.959 29.762 -0.284 0.000 1.505 90 H HN 0.049 nan 8.280 nan 0.000 0.530 91 W N 2.051 123.255 121.300 -0.160 0.000 2.496 91 W HA 0.267 4.972 4.660 0.074 0.000 0.327 91 W C -1.619 174.675 176.519 -0.374 0.000 1.086 91 W CA -2.838 54.245 57.345 -0.436 0.000 1.222 91 W CB 0.802 29.570 29.460 -1.154 0.000 1.304 91 W HN -0.002 nan 8.180 nan 0.000 0.547 92 P HA -0.027 nan 4.420 nan 0.000 0.235 92 P C 0.083 177.434 177.300 0.084 0.000 1.177 92 P CA 0.623 63.776 63.100 0.089 0.000 0.785 92 P CB 0.133 31.973 31.700 0.233 0.000 0.885 93 F N -0.133 119.884 119.950 0.112 0.000 2.380 93 F HA 0.635 5.177 4.527 0.025 0.000 0.321 93 F C 0.615 176.454 175.800 0.065 0.000 1.103 93 F CA -2.130 55.894 58.000 0.040 0.000 1.067 93 F CB 0.386 39.343 39.000 -0.072 0.000 1.265 93 F HN -0.366 nan 8.300 nan 0.000 0.517 94 R N 1.279 121.955 120.500 0.294 0.000 2.349 94 R HA 0.672 5.050 4.340 0.063 0.000 0.299 94 R C -1.768 174.696 176.300 0.273 0.000 1.027 94 R CA -0.571 55.653 56.100 0.207 0.000 0.958 94 R CB 1.199 31.573 30.300 0.124 0.000 1.047 94 R HN 0.741 nan 8.270 nan 0.000 0.468 95 V N 5.880 125.957 119.914 0.272 0.000 2.540 95 V HA 0.427 4.585 4.120 0.063 0.000 0.302 95 V C -0.184 176.094 176.094 0.306 0.000 1.035 95 V CA -0.631 61.855 62.300 0.312 0.000 0.873 95 V CB 1.571 33.654 31.823 0.433 0.000 0.992 95 V HN 0.690 nan 8.190 nan 0.000 0.428 96 V N 1.536 121.530 119.914 0.135 0.000 3.155 96 V HA 0.834 4.991 4.120 0.063 0.000 0.313 96 V C -0.202 175.633 176.094 -0.432 0.000 1.162 96 V CA -0.731 61.488 62.300 -0.135 0.000 1.048 96 V CB 2.160 33.894 31.823 -0.149 0.000 1.092 96 V HN 0.738 nan 8.190 nan 0.000 0.447 97 S N 0.446 115.641 115.700 -0.842 0.000 2.462 97 S HA 0.549 5.057 4.470 0.063 0.000 0.294 97 S C -0.609 173.800 174.600 -0.317 0.000 1.144 97 S CA -0.405 57.350 58.200 -0.741 0.000 1.088 97 S CB 0.661 63.231 63.200 -1.049 0.000 1.009 97 S HN 1.008 nan 8.310 nan 0.000 0.484 98 E N 3.103 123.221 120.200 -0.137 0.000 2.255 98 E HA 0.477 4.865 4.350 0.063 0.000 0.256 98 E C 0.292 176.930 176.600 0.063 0.000 0.887 98 E CA -0.295 56.076 56.400 -0.048 0.000 0.782 98 E CB 0.666 30.323 29.700 -0.072 0.000 1.214 98 E HN 1.038 nan 8.360 nan 0.000 0.417 99 G N 3.167 111.981 108.800 0.024 0.000 2.305 99 G HA2 -0.273 3.724 3.960 0.063 0.000 0.287 99 G HA3 -0.273 3.724 3.960 0.063 0.000 0.287 99 G C 0.915 175.846 174.900 0.051 0.000 1.036 99 G CA 0.563 45.687 45.100 0.040 0.000 0.887 99 G HN 1.448 nan 8.290 nan 0.000 0.505 100 G N -1.651 107.174 108.800 0.042 0.000 2.205 100 G HA2 -0.286 3.712 3.960 0.063 0.000 0.261 100 G HA3 -0.286 3.712 3.960 0.063 0.000 0.261 100 G C 0.410 175.396 174.900 0.144 0.000 0.980 100 G CA 1.203 46.353 45.100 0.085 0.000 0.632 100 G HN 1.061 nan 8.290 nan 0.000 0.533 101 K N 1.713 122.204 120.400 0.153 0.000 2.138 101 K HA 0.515 4.873 4.320 0.063 0.000 0.263 101 K C -2.434 174.320 176.600 0.256 0.000 0.965 101 K CA -1.982 54.438 56.287 0.221 0.000 0.868 101 K CB 2.100 34.755 32.500 0.259 0.000 1.083 101 K HN 0.061 nan 8.250 nan 0.000 0.443 102 P HA 0.110 nan 4.420 nan 0.000 0.275 102 P C -1.229 176.196 177.300 0.208 0.000 1.228 102 P CA -0.202 63.100 63.100 0.338 0.000 0.786 102 P CB 0.806 32.724 31.700 0.364 0.000 0.927 103 K N 0.943 121.392 120.400 0.082 0.000 2.464 103 K HA 0.413 4.771 4.320 0.063 0.000 0.253 103 K C -0.474 176.113 176.600 -0.021 0.000 0.933 103 K CA -1.175 55.071 56.287 -0.068 0.000 0.801 103 K CB 2.525 34.830 32.500 -0.325 0.000 1.271 103 K HN 0.284 nan 8.250 nan 0.000 0.430 104 V N -0.571 119.315 119.914 -0.048 0.000 2.732 104 V HA 0.320 4.477 4.120 0.063 0.000 0.297 104 V C -0.294 175.749 176.094 -0.085 0.000 1.060 104 V CA -0.494 61.776 62.300 -0.050 0.000 1.038 104 V CB 1.271 32.960 31.823 -0.223 0.000 1.003 104 V HN 0.837 nan 8.190 nan 0.000 0.481 105 Q N 2.734 122.508 119.800 -0.043 0.000 2.331 105 Q HA 0.722 5.099 4.340 0.063 0.000 0.267 105 Q C -1.023 174.937 176.000 -0.066 0.000 1.006 105 Q CA -0.660 55.089 55.803 -0.089 0.000 0.818 105 Q CB 2.060 30.765 28.738 -0.055 0.000 1.276 105 Q HN 1.135 nan 8.270 nan 0.000 0.450 106 V N 0.155 119.990 119.914 -0.132 0.000 3.130 106 V HA 0.614 4.772 4.120 0.063 0.000 0.310 106 V C -1.001 175.059 176.094 -0.057 0.000 1.158 106 V CA -1.033 61.205 62.300 -0.103 0.000 1.029 106 V CB 2.208 33.861 31.823 -0.282 0.000 1.057 106 V HN 0.677 nan 8.190 nan 0.000 0.436 107 E N 1.790 122.010 120.200 0.033 0.000 2.174 107 E HA 0.461 4.848 4.350 0.063 0.000 0.282 107 E C -1.834 174.890 176.600 0.206 0.000 0.992 107 E CA -0.146 56.303 56.400 0.081 0.000 0.803 107 E CB 1.830 31.578 29.700 0.080 0.000 1.090 107 E HN 0.772 nan 8.360 nan 0.000 0.396 108 Y N 2.215 122.535 120.300 0.033 0.000 2.332 108 Y HA 0.138 4.730 4.550 0.071 0.000 0.325 108 Y C -0.401 175.551 175.900 0.086 0.000 1.054 108 Y CA -1.420 56.751 58.100 0.118 0.000 1.119 108 Y CB 0.747 39.300 38.460 0.155 0.000 1.168 108 Y HN 0.514 nan 8.280 nan 0.000 0.439 109 K N 4.822 125.141 120.400 -0.136 0.000 3.490 109 K HA -0.216 4.142 4.320 0.063 0.000 0.273 109 K C 0.893 177.421 176.600 -0.119 0.000 0.916 109 K CA 1.155 57.312 56.287 -0.217 0.000 0.718 109 K CB -1.572 30.653 32.500 -0.459 0.000 1.477 109 K HN 1.420 nan 8.250 nan 0.000 0.452 110 G N -0.391 108.385 108.800 -0.041 0.000 2.159 110 G HA2 -0.316 3.682 3.960 0.063 0.000 0.256 110 G HA3 -0.316 3.682 3.960 0.063 0.000 0.256 110 G C -0.178 174.705 174.900 -0.028 0.000 0.977 110 G CA 0.641 45.724 45.100 -0.028 0.000 0.652 110 G HN 0.499 nan 8.290 nan 0.000 0.531 111 E N -0.241 119.944 120.200 -0.026 0.000 2.340 111 E HA 0.468 4.856 4.350 0.063 0.000 0.273 111 E C -0.633 175.955 176.600 -0.020 0.000 0.891 111 E CA -0.615 55.766 56.400 -0.031 0.000 0.757 111 E CB 1.450 31.121 29.700 -0.049 0.000 1.231 111 E HN 0.079 nan 8.360 nan 0.000 0.439 112 T N 3.447 117.974 114.554 -0.044 0.000 2.779 112 T HA 0.188 4.576 4.350 0.063 0.000 0.296 112 T C -0.209 174.413 174.700 -0.130 0.000 0.938 112 T CA -0.167 61.891 62.100 -0.070 0.000 1.119 112 T CB 0.248 69.073 68.868 -0.071 0.000 0.891 112 T HN 0.039 nan 8.240 nan 0.000 0.526 113 K N 2.864 123.153 120.400 -0.186 0.000 2.259 113 K HA 0.559 4.917 4.320 0.063 0.000 0.252 113 K C 0.116 176.394 176.600 -0.537 0.000 0.936 113 K CA -0.694 55.364 56.287 -0.382 0.000 0.810 113 K CB 2.130 34.412 32.500 -0.364 0.000 1.143 113 K HN 0.733 nan 8.250 nan 0.000 0.427 114 T N -0.961 113.169 114.554 -0.706 0.000 2.856 114 T HA 0.752 5.140 4.350 0.063 0.000 0.283 114 T C -0.461 173.664 174.700 -0.958 0.000 1.008 114 T CA -0.676 61.036 62.100 -0.648 0.000 0.997 114 T CB 0.521 69.118 68.868 -0.452 0.000 0.992 114 T HN 0.286 nan 8.240 nan 0.000 0.454 115 F N 1.171 120.916 119.950 -0.342 0.000 2.547 115 F HA 0.589 5.144 4.527 0.047 0.000 0.316 115 F C -0.252 175.383 175.800 -0.276 0.000 1.121 115 F CA -1.437 56.391 58.000 -0.286 0.000 0.911 115 F CB 1.499 40.383 39.000 -0.193 0.000 1.179 115 F HN 0.521 nan 8.300 nan 0.000 0.443 116 F N 3.366 123.383 119.950 0.112 0.000 2.545 116 F HA 0.176 4.719 4.527 0.027 0.000 0.348 116 F C -1.276 174.554 175.800 0.049 0.000 1.163 116 F CA -1.430 56.605 58.000 0.060 0.000 1.331 116 F CB 0.001 39.026 39.000 0.042 0.000 1.138 116 F HN 0.326 nan 8.300 nan 0.000 0.602 117 P HA -0.208 nan 4.420 nan 0.000 0.216 117 P C 1.374 178.725 177.300 0.086 0.000 1.150 117 P CA 1.764 64.922 63.100 0.098 0.000 0.837 117 P CB -0.058 31.695 31.700 0.088 0.000 0.786 118 E N 0.575 120.845 120.200 0.116 0.000 2.268 118 E HA -0.201 4.187 4.350 0.063 0.000 0.195 118 E C 1.536 178.187 176.600 0.085 0.000 0.995 118 E CA 1.220 57.665 56.400 0.075 0.000 0.836 118 E CB -0.861 28.865 29.700 0.042 0.000 0.763 118 E HN 0.370 nan 8.360 nan 0.000 0.491 119 E N 0.533 120.823 120.200 0.151 0.000 2.072 119 E HA -0.093 4.294 4.350 0.063 0.000 0.191 119 E C 2.201 178.807 176.600 0.009 0.000 0.985 119 E CA 0.791 57.270 56.400 0.131 0.000 0.801 119 E CB 0.008 29.874 29.700 0.277 0.000 0.750 119 E HN 0.224 nan 8.360 nan 0.000 0.452 120 I N 1.125 121.682 120.570 -0.021 0.000 2.179 120 I HA -0.215 3.992 4.170 0.063 0.000 0.242 120 I C 2.303 178.367 176.117 -0.088 0.000 1.088 120 I CA 1.267 62.497 61.300 -0.116 0.000 1.357 120 I CB -1.114 36.800 38.000 -0.144 0.000 1.051 120 I HN -0.015 nan 8.210 nan 0.000 0.409 121 S N 0.292 115.967 115.700 -0.040 0.000 2.402 121 S HA -0.149 4.359 4.470 0.063 0.000 0.229 121 S C 2.197 176.785 174.600 -0.020 0.000 1.021 121 S CA 1.484 59.669 58.200 -0.024 0.000 0.974 121 S CB -0.225 62.981 63.200 0.010 0.000 0.800 121 S HN 0.467 nan 8.310 nan 0.000 0.484 122 S N 1.319 117.012 115.700 -0.012 0.000 2.382 122 S HA -0.053 4.455 4.470 0.063 0.000 0.228 122 S C 1.872 176.450 174.600 -0.036 0.000 1.027 122 S CA 1.069 59.262 58.200 -0.011 0.000 0.991 122 S CB -0.332 62.873 63.200 0.009 0.000 0.823 122 S HN 0.454 nan 8.310 nan 0.000 0.469 123 M N 0.431 119.989 119.600 -0.069 0.000 2.159 123 M HA -0.072 4.445 4.480 0.063 0.000 0.263 123 M C 2.087 178.334 176.300 -0.089 0.000 1.063 123 M CA 1.290 56.528 55.300 -0.103 0.000 1.110 123 M CB -0.448 32.044 32.600 -0.180 0.000 1.374 123 M HN 0.215 nan 8.290 nan 0.000 0.411 124 V N 0.606 120.474 119.914 -0.077 0.000 2.358 124 V HA -0.233 3.925 4.120 0.063 0.000 0.246 124 V C 2.274 178.349 176.094 -0.033 0.000 1.047 124 V CA 1.538 63.806 62.300 -0.053 0.000 1.035 124 V CB -0.629 31.169 31.823 -0.041 0.000 0.658 124 V HN 0.457 nan 8.190 nan 0.000 0.452 125 L N -0.298 120.910 121.223 -0.025 0.000 2.083 125 L HA -0.185 4.193 4.340 0.063 0.000 0.209 125 L C 2.642 179.500 176.870 -0.020 0.000 1.083 125 L CA 1.921 56.751 54.840 -0.016 0.000 0.752 125 L CB -0.958 41.096 42.059 -0.009 0.000 0.899 125 L HN 0.353 nan 8.230 nan 0.000 0.433 126 T N -0.685 113.853 114.554 -0.027 0.000 2.746 126 T HA -0.224 4.164 4.350 0.063 0.000 0.267 126 T C 1.894 176.578 174.700 -0.028 0.000 1.039 126 T CA 1.580 63.664 62.100 -0.027 0.000 1.142 126 T CB -0.093 68.757 68.868 -0.031 0.000 0.866 126 T HN 0.114 nan 8.240 nan 0.000 0.444 127 K N 1.106 121.485 120.400 -0.035 0.000 2.057 127 K HA -0.023 4.335 4.320 0.063 0.000 0.207 127 K C 2.087 178.676 176.600 -0.019 0.000 1.049 127 K CA 1.365 57.634 56.287 -0.031 0.000 0.931 127 K CB -0.350 32.126 32.500 -0.040 0.000 0.714 127 K HN 0.133 nan 8.250 nan 0.000 0.440 128 M N 0.883 120.474 119.600 -0.016 0.000 2.175 128 M HA -0.074 4.444 4.480 0.063 0.000 0.264 128 M C 2.099 178.392 176.300 -0.011 0.000 1.063 128 M CA 1.623 56.916 55.300 -0.012 0.000 1.119 128 M CB -0.987 31.607 32.600 -0.009 0.000 1.377 128 M HN 0.232 nan 8.290 nan 0.000 0.415 129 K N 0.736 121.129 120.400 -0.012 0.000 2.057 129 K HA -0.172 4.186 4.320 0.063 0.000 0.207 129 K C 1.794 178.392 176.600 -0.004 0.000 1.049 129 K CA 1.538 57.819 56.287 -0.010 0.000 0.931 129 K CB 0.047 32.537 32.500 -0.017 0.000 0.714 129 K HN 0.378 nan 8.250 nan 0.000 0.440 130 E N 0.438 120.634 120.200 -0.006 0.000 2.106 130 E HA -0.165 4.222 4.350 0.063 0.000 0.192 130 E C 2.051 178.660 176.600 0.014 0.000 0.984 130 E CA 1.262 57.662 56.400 0.000 0.000 0.806 130 E CB -0.080 29.616 29.700 -0.007 0.000 0.750 130 E HN 0.350 nan 8.360 nan 0.000 0.458 131 I N 1.093 121.670 120.570 0.010 0.000 2.179 131 I HA -0.291 3.917 4.170 0.063 0.000 0.242 131 I C 2.505 178.649 176.117 0.045 0.000 1.088 131 I CA 1.098 62.411 61.300 0.021 0.000 1.357 131 I CB -0.253 37.747 38.000 -0.001 0.000 1.051 131 I HN 0.095 nan 8.210 nan 0.000 0.409 132 A N 0.162 122.998 122.820 0.027 0.000 1.930 132 A HA -0.196 4.162 4.320 0.063 0.000 0.217 132 A C 2.192 179.838 177.584 0.103 0.000 1.175 132 A CA 1.511 53.579 52.037 0.051 0.000 0.627 132 A CB -0.500 18.511 19.000 0.018 0.000 0.815 132 A HN 0.436 nan 8.150 nan 0.000 0.443 133 E N -0.201 120.036 120.200 0.063 0.000 2.106 133 E HA -0.063 4.325 4.350 0.063 0.000 0.192 133 E C 2.301 178.939 176.600 0.062 0.000 0.984 133 E CA 0.827 57.260 56.400 0.054 0.000 0.806 133 E CB -0.271 29.442 29.700 0.022 0.000 0.750 133 E HN 0.610 nan 8.360 nan 0.000 0.458 134 A N 0.692 123.551 122.820 0.066 0.000 1.940 134 A HA -0.228 4.130 4.320 0.063 0.000 0.219 134 A C 2.004 179.642 177.584 0.089 0.000 1.176 134 A CA 1.372 53.446 52.037 0.062 0.000 0.631 134 A CB -0.727 18.308 19.000 0.058 0.000 0.814 134 A HN 0.410 nan 8.150 nan 0.000 0.446 135 Y N -0.131 120.167 120.300 -0.004 0.000 2.220 135 Y HA -0.036 4.553 4.550 0.065 0.000 0.291 135 Y C 1.926 177.825 175.900 -0.002 0.000 1.129 135 Y CA 1.905 60.002 58.100 -0.005 0.000 1.161 135 Y CB -0.036 38.420 38.460 -0.005 0.000 0.997 135 Y HN 0.201 nan 8.280 nan 0.000 0.522 136 L N -0.712 120.592 121.223 0.136 0.000 2.298 136 L HA 0.267 4.645 4.340 0.063 0.000 0.209 136 L C 0.872 177.747 176.870 0.008 0.000 1.084 136 L CA 0.404 55.284 54.840 0.065 0.000 0.816 136 L CB -0.506 41.633 42.059 0.135 0.000 0.967 136 L HN 0.351 nan 8.230 nan 0.000 0.460 137 G N -0.402 108.408 108.800 0.018 0.000 2.879 137 G HA2 0.241 4.239 3.960 0.063 0.000 0.686 137 G HA3 0.241 4.239 3.960 0.063 0.000 0.686 137 G C 0.201 175.117 174.900 0.027 0.000 1.115 137 G CA -0.410 44.696 45.100 0.010 0.000 0.770 137 G HN 0.706 nan 8.290 nan 0.000 0.601 138 G N 1.735 110.549 108.800 0.023 0.000 2.593 138 G HA2 0.203 4.201 3.960 0.063 0.000 0.237 138 G HA3 0.203 4.201 3.960 0.063 0.000 0.237 138 G C -0.239 174.676 174.900 0.025 0.000 1.312 138 G CA 0.444 45.562 45.100 0.031 0.000 0.896 138 G HN 1.395 nan 8.290 nan 0.000 0.574 139 K N -0.150 120.266 120.400 0.027 0.000 2.244 139 K HA 0.619 4.977 4.320 0.063 0.000 0.260 139 K C 0.077 176.660 176.600 -0.029 0.000 0.951 139 K CA -0.707 55.557 56.287 -0.038 0.000 0.826 139 K CB 2.080 34.510 32.500 -0.116 0.000 1.108 139 K HN 0.525 nan 8.250 nan 0.000 0.433 140 V N 4.072 123.955 119.914 -0.052 0.000 2.583 140 V HA 0.075 4.233 4.120 0.063 0.000 0.287 140 V C 1.344 177.364 176.094 -0.123 0.000 1.051 140 V CA -0.016 62.280 62.300 -0.007 0.000 1.010 140 V CB 0.683 32.511 31.823 0.010 0.000 0.988 140 V HN 0.743 nan 8.190 nan 0.000 0.478 141 H N 1.381 120.459 119.070 0.014 0.000 2.481 141 H HA 0.276 4.870 4.556 0.063 0.000 0.291 141 H C 0.338 175.671 175.328 0.008 0.000 1.009 141 H CA 0.370 56.424 56.048 0.010 0.000 1.282 141 H CB 1.186 30.953 29.762 0.009 0.000 1.457 141 H HN 0.574 nan 8.280 nan 0.000 0.525 142 S N -0.167 115.612 115.700 0.132 0.000 2.548 142 S HA 0.720 5.228 4.470 0.063 0.000 0.286 142 S C -0.907 173.718 174.600 0.043 0.000 1.098 142 S CA -0.598 57.647 58.200 0.075 0.000 0.930 142 S CB 2.773 66.013 63.200 0.066 0.000 1.070 142 S HN 0.482 nan 8.310 nan 0.000 0.480 143 A N 1.497 124.332 122.820 0.025 0.000 2.549 143 A HA 0.765 5.123 4.320 0.063 0.000 0.297 143 A C -1.335 176.250 177.584 0.002 0.000 1.061 143 A CA -0.586 51.458 52.037 0.011 0.000 0.690 143 A CB 1.133 20.137 19.000 0.007 0.000 1.287 143 A HN 0.586 nan 8.150 nan 0.000 0.402 144 V N 2.546 122.456 119.914 -0.007 0.000 2.439 144 V HA 0.440 4.597 4.120 0.063 0.000 0.282 144 V C -0.224 175.859 176.094 -0.019 0.000 1.039 144 V CA -0.032 62.258 62.300 -0.017 0.000 0.913 144 V CB 1.042 32.849 31.823 -0.028 0.000 0.983 144 V HN 0.651 nan 8.190 nan 0.000 0.460 145 I N 4.166 124.724 120.570 -0.020 0.000 2.474 145 I HA 0.485 4.693 4.170 0.063 0.000 0.294 145 I C 0.398 176.489 176.117 -0.042 0.000 1.005 145 I CA -0.410 60.876 61.300 -0.023 0.000 1.113 145 I CB 2.427 40.421 38.000 -0.009 0.000 1.289 145 I HN 0.683 nan 8.210 nan 0.000 0.436 146 T N 2.984 117.501 114.554 -0.061 0.000 2.943 146 T HA 0.799 5.187 4.350 0.063 0.000 0.284 146 T C -0.283 174.323 174.700 -0.157 0.000 1.015 146 T CA -0.650 61.389 62.100 -0.102 0.000 1.042 146 T CB 1.903 70.711 68.868 -0.101 0.000 1.055 146 T HN 0.511 nan 8.240 nan 0.000 0.500 147 V N -2.392 117.377 119.914 -0.243 0.000 3.159 147 V HA 0.778 4.936 4.120 0.063 0.000 0.308 147 V C -3.281 172.451 176.094 -0.604 0.000 1.190 147 V CA -3.244 58.759 62.300 -0.495 0.000 1.037 147 V CB 1.430 33.015 31.823 -0.397 0.000 1.060 147 V HN 0.695 nan 8.190 nan 0.000 0.437 148 P HA 0.304 nan 4.420 nan 0.000 0.269 148 P C 0.689 177.603 177.300 -0.644 0.000 1.209 148 P CA 0.585 63.163 63.100 -0.869 0.000 0.776 148 P CB 0.995 31.828 31.700 -1.444 0.000 0.876 149 A N 2.872 125.467 122.820 -0.376 0.000 2.019 149 A HA -0.205 4.153 4.320 0.063 0.000 0.219 149 A C 1.628 179.174 177.584 -0.064 0.000 1.164 149 A CA 1.605 53.547 52.037 -0.158 0.000 0.644 149 A CB -1.684 17.284 19.000 -0.053 0.000 0.805 149 A HN 0.768 nan 8.150 nan 0.000 0.449 150 Y N -4.040 116.283 120.300 0.038 0.000 2.546 150 Y HA 0.424 5.004 4.550 0.050 0.000 0.287 150 Y C 0.305 176.328 175.900 0.205 0.000 1.158 150 Y CA -1.408 56.747 58.100 0.092 0.000 1.307 150 Y CB -0.554 37.947 38.460 0.068 0.000 1.036 150 Y HN 0.062 nan 8.280 nan 0.000 0.532 151 F N 4.395 124.203 119.950 -0.237 0.000 2.607 151 F HA 0.030 4.589 4.527 0.053 0.000 0.374 151 F C 0.739 176.535 175.800 -0.008 0.000 1.104 151 F CA -0.953 56.986 58.000 -0.102 0.000 1.296 151 F CB -0.095 38.807 39.000 -0.162 0.000 1.085 151 F HN 0.338 nan 8.300 nan 0.000 0.584 152 N N 1.421 120.165 118.700 0.074 0.000 2.418 152 N HA 0.087 4.864 4.740 0.063 0.000 0.283 152 N C 0.458 175.968 175.510 -0.001 0.000 1.267 152 N CA -0.380 52.689 53.050 0.032 0.000 0.975 152 N CB 0.242 38.735 38.487 0.009 0.000 1.167 152 N HN 0.359 nan 8.380 nan 0.000 0.581 153 D N -0.982 119.418 120.400 -0.001 0.000 2.178 153 D HA -0.131 4.546 4.640 0.063 0.000 0.201 153 D C 1.558 177.837 176.300 -0.034 0.000 0.980 153 D CA 1.005 55.002 54.000 -0.006 0.000 0.842 153 D CB -0.358 40.441 40.800 -0.001 0.000 0.948 153 D HN 0.558 nan 8.370 nan 0.000 0.472 154 S N -0.058 115.608 115.700 -0.057 0.000 2.368 154 S HA -0.179 4.329 4.470 0.063 0.000 0.225 154 S C 1.834 176.358 174.600 -0.127 0.000 1.030 154 S CA 1.219 59.373 58.200 -0.077 0.000 0.999 154 S CB -0.001 63.155 63.200 -0.073 0.000 0.844 154 S HN 0.253 nan 8.310 nan 0.000 0.459 155 Q N 0.056 119.718 119.800 -0.230 0.000 2.079 155 Q HA -0.013 4.365 4.340 0.063 0.000 0.200 155 Q C 2.517 178.411 176.000 -0.177 0.000 0.974 155 Q CA 1.190 56.723 55.803 -0.450 0.000 0.840 155 Q CB -0.139 27.878 28.738 -1.203 0.000 0.898 155 Q HN 0.484 nan 8.270 nan 0.000 0.430 156 R N 0.264 120.754 120.500 -0.017 0.000 2.081 156 R HA -0.182 4.196 4.340 0.063 0.000 0.235 156 R C 2.318 178.642 176.300 0.039 0.000 1.131 156 R CA 1.444 57.602 56.100 0.097 0.000 0.960 156 R CB -0.165 30.186 30.300 0.085 0.000 0.856 156 R HN 0.131 nan 8.270 nan 0.000 0.436 157 Q N 0.736 120.535 119.800 -0.002 0.000 2.079 157 Q HA -0.049 4.328 4.340 0.063 0.000 0.200 157 Q C 1.904 177.895 176.000 -0.016 0.000 0.974 157 Q CA 1.953 57.750 55.803 -0.010 0.000 0.840 157 Q CB -0.226 28.497 28.738 -0.023 0.000 0.898 157 Q HN 0.335 nan 8.270 nan 0.000 0.430 158 A N -0.830 121.971 122.820 -0.031 0.000 1.972 158 A HA -0.153 4.205 4.320 0.063 0.000 0.219 158 A C 2.243 179.832 177.584 0.009 0.000 1.169 158 A CA 1.877 53.898 52.037 -0.028 0.000 0.635 158 A CB -0.895 18.077 19.000 -0.047 0.000 0.810 158 A HN 0.482 nan 8.150 nan 0.000 0.446 159 T N -0.009 114.569 114.554 0.041 0.000 2.777 159 T HA -0.116 4.271 4.350 0.063 0.000 0.266 159 T C 1.918 176.641 174.700 0.039 0.000 1.040 159 T CA 1.586 63.728 62.100 0.070 0.000 1.141 159 T CB -0.174 68.774 68.868 0.134 0.000 0.868 159 T HN 0.525 nan 8.240 nan 0.000 0.444 160 K N 0.873 121.290 120.400 0.029 0.000 2.063 160 K HA -0.146 4.212 4.320 0.063 0.000 0.208 160 K C 2.064 178.669 176.600 0.008 0.000 1.048 160 K CA 1.547 57.844 56.287 0.016 0.000 0.928 160 K CB -0.213 32.293 32.500 0.010 0.000 0.713 160 K HN 0.275 nan 8.250 nan 0.000 0.442 161 D N 0.602 121.003 120.400 0.001 0.000 2.144 161 D HA -0.143 4.534 4.640 0.063 0.000 0.199 161 D C 1.815 178.119 176.300 0.006 0.000 0.984 161 D CA 1.278 55.274 54.000 -0.006 0.000 0.834 161 D CB -0.220 40.564 40.800 -0.026 0.000 0.955 161 D HN 0.210 nan 8.370 nan 0.000 0.465 162 A N 0.826 123.654 122.820 0.014 0.000 1.908 162 A HA -0.059 4.299 4.320 0.063 0.000 0.218 162 A C 2.406 179.998 177.584 0.013 0.000 1.181 162 A CA 2.161 54.210 52.037 0.019 0.000 0.627 162 A CB -1.125 17.890 19.000 0.024 0.000 0.818 162 A HN 0.312 nan 8.150 nan 0.000 0.445 163 G N -1.159 107.649 108.800 0.012 0.000 2.418 163 G HA2 -0.155 3.843 3.960 0.063 0.000 0.217 163 G HA3 -0.155 3.843 3.960 0.063 0.000 0.217 163 G C 1.567 176.471 174.900 0.007 0.000 1.158 163 G CA 1.664 46.769 45.100 0.008 0.000 0.771 163 G HN 0.443 nan 8.290 nan 0.000 0.545 164 T N 1.361 115.920 114.554 0.008 0.000 2.777 164 T HA -0.035 4.353 4.350 0.063 0.000 0.266 164 T C 2.392 177.098 174.700 0.009 0.000 1.040 164 T CA 0.950 63.055 62.100 0.008 0.000 1.141 164 T CB -0.152 68.720 68.868 0.005 0.000 0.868 164 T HN 0.255 nan 8.240 nan 0.000 0.444 165 I N 1.230 121.808 120.570 0.013 0.000 2.264 165 I HA -0.179 4.028 4.170 0.063 0.000 0.248 165 I C 2.618 178.744 176.117 0.014 0.000 1.111 165 I CA 1.112 62.425 61.300 0.021 0.000 1.382 165 I CB -0.615 37.404 38.000 0.033 0.000 1.060 165 I HN 0.226 nan 8.210 nan 0.000 0.418 166 T N -0.000 114.558 114.554 0.006 0.000 2.915 166 T HA -0.004 4.384 4.350 0.063 0.000 0.269 166 T C 1.375 176.069 174.700 -0.010 0.000 1.071 166 T CA 1.262 63.360 62.100 -0.003 0.000 1.132 166 T CB -0.197 68.667 68.868 -0.006 0.000 0.878 166 T HN 0.693 nan 8.240 nan 0.000 0.479 167 G N 0.951 109.747 108.800 -0.006 0.000 2.140 167 G HA2 -0.175 3.823 3.960 0.063 0.000 0.211 167 G HA3 -0.175 3.823 3.960 0.063 0.000 0.211 167 G C -0.146 174.742 174.900 -0.020 0.000 1.013 167 G CA -0.450 44.642 45.100 -0.014 0.000 0.705 167 G HN 0.484 nan 8.290 nan 0.000 0.508 168 L N 0.244 121.462 121.223 -0.007 0.000 2.322 168 L HA 0.472 4.850 4.340 0.063 0.000 0.279 168 L C 0.540 177.420 176.870 0.017 0.000 1.036 168 L CA -1.213 53.628 54.840 0.002 0.000 0.807 168 L CB 1.444 43.504 42.059 0.002 0.000 1.226 168 L HN 0.173 nan 8.230 nan 0.000 0.433 169 N N 2.156 120.877 118.700 0.034 0.000 2.399 169 N HA 0.092 4.870 4.740 0.063 0.000 0.259 169 N C -0.868 174.657 175.510 0.025 0.000 1.160 169 N CA -0.234 52.837 53.050 0.035 0.000 0.946 169 N CB 0.776 39.296 38.487 0.054 0.000 1.156 169 N HN 0.268 nan 8.380 nan 0.000 0.489 170 V N 6.429 126.353 119.914 0.017 0.000 2.370 170 V HA 0.036 4.194 4.120 0.063 0.000 0.257 170 V C 1.756 177.855 176.094 0.009 0.000 1.064 170 V CA -0.200 62.106 62.300 0.011 0.000 0.975 170 V CB 0.014 31.842 31.823 0.009 0.000 1.067 170 V HN 0.700 nan 8.190 nan 0.000 0.485 171 L N 3.623 124.850 121.223 0.007 0.000 2.046 171 L HA 0.024 4.402 4.340 0.063 0.000 0.208 171 L C 1.343 178.212 176.870 -0.002 0.000 1.077 171 L CA 1.515 56.356 54.840 0.003 0.000 0.747 171 L CB -0.136 41.923 42.059 -0.001 0.000 0.896 171 L HN 0.579 nan 8.230 nan 0.000 0.432 172 R N -0.694 119.803 120.500 -0.006 0.000 2.634 172 R HA 0.361 4.739 4.340 0.063 0.000 0.263 172 R C -1.666 174.626 176.300 -0.013 0.000 1.060 172 R CA -0.666 55.428 56.100 -0.009 0.000 0.898 172 R CB 1.661 31.952 30.300 -0.015 0.000 1.253 172 R HN -0.180 nan 8.270 nan 0.000 0.461 173 I N 6.233 126.796 120.570 -0.011 0.000 2.312 173 I HA 0.328 4.536 4.170 0.063 0.000 0.290 173 I C 0.419 176.516 176.117 -0.035 0.000 1.008 173 I CA -0.406 60.884 61.300 -0.016 0.000 1.226 173 I CB 0.787 38.790 38.000 0.005 0.000 1.371 173 I HN 0.541 nan 8.210 nan 0.000 0.468 174 I N 4.039 124.572 120.570 -0.061 0.000 2.797 174 I HA 0.579 4.787 4.170 0.063 0.000 0.307 174 I C -0.159 175.887 176.117 -0.119 0.000 1.033 174 I CA -0.916 60.331 61.300 -0.089 0.000 1.071 174 I CB 1.896 39.830 38.000 -0.110 0.000 1.255 174 I HN 0.263 nan 8.210 nan 0.000 0.445 175 N N 3.296 121.914 118.700 -0.137 0.000 2.518 175 N HA 0.089 4.867 4.740 0.063 0.000 0.266 175 N C 0.557 175.966 175.510 -0.168 0.000 1.196 175 N CA -0.059 52.895 53.050 -0.160 0.000 0.947 175 N CB 1.271 39.678 38.487 -0.134 0.000 1.098 175 N HN 0.710 nan 8.380 nan 0.000 0.450 176 E N 1.964 122.057 120.200 -0.178 0.000 2.070 176 E HA -0.184 4.204 4.350 0.063 0.000 0.197 176 E C -0.803 175.734 176.600 -0.105 0.000 1.004 176 E CA 1.342 57.659 56.400 -0.139 0.000 0.805 176 E CB -0.522 29.087 29.700 -0.152 0.000 0.744 176 E HN 0.588 nan 8.360 nan 0.000 0.451 177 P HA -0.095 nan 4.420 nan 0.000 0.219 177 P C 1.141 178.381 177.300 -0.100 0.000 1.150 177 P CA 1.353 64.415 63.100 -0.065 0.000 0.814 177 P CB 0.021 31.695 31.700 -0.044 0.000 0.787 178 T N 0.303 114.742 114.554 -0.190 0.000 2.777 178 T HA -0.057 4.331 4.350 0.063 0.000 0.266 178 T C 2.087 176.553 174.700 -0.390 0.000 1.040 178 T CA 1.626 63.475 62.100 -0.418 0.000 1.141 178 T CB -0.834 67.720 68.868 -0.522 0.000 0.868 178 T HN 0.063 nan 8.240 nan 0.000 0.444 179 A N 1.669 124.350 122.820 -0.231 0.000 1.883 179 A HA 0.035 4.393 4.320 0.063 0.000 0.217 179 A C 2.658 180.213 177.584 -0.048 0.000 1.186 179 A CA 2.039 53.997 52.037 -0.132 0.000 0.624 179 A CB -1.201 17.748 19.000 -0.086 0.000 0.822 179 A HN 0.518 nan 8.150 nan 0.000 0.444 180 A N -0.288 122.521 122.820 -0.019 0.000 1.902 180 A HA 0.141 4.498 4.320 0.063 0.000 0.217 180 A C 2.517 180.188 177.584 0.146 0.000 1.181 180 A CA 2.210 54.290 52.037 0.071 0.000 0.623 180 A CB -1.033 18.012 19.000 0.076 0.000 0.818 180 A HN 1.119 nan 8.150 nan 0.000 0.443 181 A N -0.121 122.749 122.820 0.083 0.000 1.902 181 A HA -0.078 4.280 4.320 0.063 0.000 0.217 181 A C 2.106 179.823 177.584 0.223 0.000 1.181 181 A CA 1.508 53.652 52.037 0.178 0.000 0.623 181 A CB -0.608 18.530 19.000 0.230 0.000 0.818 181 A HN 0.500 nan 8.150 nan 0.000 0.443 182 I N -0.175 120.456 120.570 0.101 0.000 2.286 182 I HA -0.290 3.918 4.170 0.063 0.000 0.248 182 I C 2.941 179.137 176.117 0.133 0.000 1.115 182 I CA 0.989 62.370 61.300 0.136 0.000 1.392 182 I CB -0.307 37.701 38.000 0.014 0.000 1.065 182 I HN 0.359 nan 8.210 nan 0.000 0.418 183 A N 0.059 122.938 122.820 0.098 0.000 1.940 183 A HA -0.234 4.124 4.320 0.063 0.000 0.219 183 A C 1.907 179.381 177.584 -0.184 0.000 1.176 183 A CA 1.625 53.666 52.037 0.007 0.000 0.631 183 A CB -0.901 17.987 19.000 -0.187 0.000 0.814 183 A HN 0.493 nan 8.150 nan 0.000 0.446 184 Y N -0.566 119.727 120.300 -0.011 0.000 2.471 184 Y HA 0.335 4.922 4.550 0.062 0.000 0.286 184 Y C 1.754 177.679 175.900 0.041 0.000 1.188 184 Y CA 0.193 58.286 58.100 -0.011 0.000 1.286 184 Y CB -0.161 38.285 38.460 -0.023 0.000 1.072 184 Y HN 0.444 nan 8.280 nan 0.000 0.517 185 G N 0.623 109.529 108.800 0.176 0.000 2.225 185 G HA2 -0.311 3.687 3.960 0.063 0.000 0.267 185 G HA3 -0.311 3.687 3.960 0.063 0.000 0.267 185 G C 0.863 175.845 174.900 0.137 0.000 1.024 185 G CA 0.609 45.796 45.100 0.145 0.000 0.784 185 G HN 0.498 nan 8.290 nan 0.000 0.507 186 L N 0.220 121.548 121.223 0.176 0.000 2.376 186 L HA 0.060 4.438 4.340 0.063 0.000 0.219 186 L C 2.343 179.237 176.870 0.040 0.000 1.133 186 L CA 1.308 56.219 54.840 0.119 0.000 0.816 186 L CB -0.219 41.926 42.059 0.143 0.000 0.933 186 L HN 0.479 nan 8.230 nan 0.000 0.449 187 D N -0.216 120.208 120.400 0.040 0.000 2.340 187 D HA -0.055 4.623 4.640 0.063 0.000 0.220 187 D C 1.409 177.674 176.300 -0.059 0.000 1.039 187 D CA 0.634 54.554 54.000 -0.133 0.000 0.866 187 D CB 0.129 40.783 40.800 -0.242 0.000 0.913 187 D HN 0.212 nan 8.370 nan 0.000 0.523 188 K N -0.099 120.304 120.400 0.005 0.000 2.506 188 K HA 0.485 4.843 4.320 0.063 0.000 0.204 188 K C 0.700 177.308 176.600 0.012 0.000 1.045 188 K CA 0.091 56.383 56.287 0.008 0.000 1.074 188 K CB -0.314 32.204 32.500 0.030 0.000 0.842 188 K HN 0.437 nan 8.250 nan 0.000 0.514 189 K N 0.298 120.702 120.400 0.006 0.000 2.358 189 K HA 0.773 5.130 4.320 0.063 0.000 0.260 189 K C 0.538 177.134 176.600 -0.007 0.000 0.956 189 K CA -0.367 55.925 56.287 0.009 0.000 0.834 189 K CB 0.258 32.771 32.500 0.023 0.000 1.102 189 K HN 1.762 nan 8.250 nan 0.000 0.431 190 G N -0.541 108.256 108.800 -0.006 0.000 2.699 190 G HA2 -0.045 3.952 3.960 0.063 0.000 0.686 190 G HA3 -0.045 3.952 3.960 0.063 0.000 0.686 190 G C 0.715 175.606 174.900 -0.016 0.000 1.301 190 G CA 0.275 45.368 45.100 -0.011 0.000 0.816 190 G HN 1.927 nan 8.290 nan 0.000 0.595 191 C N 1.032 120.323 119.300 -0.015 0.000 2.904 191 C HA 0.785 5.283 4.460 0.063 0.000 0.524 191 C C 1.998 176.977 174.990 -0.018 0.000 1.313 191 C CA 1.712 60.720 59.018 -0.017 0.000 2.614 191 C CB -0.816 26.918 27.740 -0.011 0.000 3.335 191 C HN 2.423 nan 8.230 nan 0.000 0.519 192 A N 1.457 124.269 122.820 -0.014 0.000 2.507 192 A HA 0.483 4.841 4.320 0.063 0.000 0.235 192 A C 0.799 178.372 177.584 -0.018 0.000 1.070 192 A CA 0.875 52.903 52.037 -0.014 0.000 0.768 192 A CB -0.518 18.476 19.000 -0.010 0.000 1.011 192 A HN 1.016 nan 8.150 nan 0.000 0.502 193 G N -0.698 108.092 108.800 -0.016 0.000 2.572 193 G HA2 0.625 4.623 3.960 0.063 0.000 0.261 193 G HA3 0.625 4.623 3.960 0.063 0.000 0.261 193 G C 0.557 175.449 174.900 -0.014 0.000 1.197 193 G CA 0.411 45.500 45.100 -0.018 0.000 0.870 193 G HN 2.337 nan 8.290 nan 0.000 0.548 194 G N -0.534 108.258 108.800 -0.015 0.000 2.690 194 G HA2 0.099 4.097 3.960 0.063 0.000 0.686 194 G HA3 0.099 4.097 3.960 0.063 0.000 0.686 194 G C 0.038 174.932 174.900 -0.010 0.000 1.277 194 G CA 0.042 45.137 45.100 -0.009 0.000 0.799 194 G HN 1.508 nan 8.290 nan 0.000 0.613 195 E N -0.648 119.549 120.200 -0.005 0.000 2.252 195 E HA -0.195 4.193 4.350 0.063 0.000 0.218 195 E C 0.385 176.979 176.600 -0.010 0.000 1.253 195 E CA 1.111 57.508 56.400 -0.004 0.000 0.705 195 E CB -0.464 29.233 29.700 -0.005 0.000 1.172 195 E HN 0.481 nan 8.360 nan 0.000 0.369 196 K N 0.797 121.190 120.400 -0.010 0.000 2.758 196 K HA 0.168 4.526 4.320 0.063 0.000 0.208 196 K C -0.360 176.236 176.600 -0.006 0.000 1.091 196 K CA -0.343 55.934 56.287 -0.017 0.000 1.059 196 K CB 0.412 32.892 32.500 -0.033 0.000 0.801 196 K HN 0.100 nan 8.250 nan 0.000 0.470 197 N N 1.294 119.996 118.700 0.002 0.000 2.419 197 N HA 0.197 4.975 4.740 0.063 0.000 0.264 197 N C -0.443 175.069 175.510 0.004 0.000 1.031 197 N CA -0.197 52.862 53.050 0.015 0.000 0.951 197 N CB 1.898 40.401 38.487 0.027 0.000 1.101 197 N HN -0.200 nan 8.380 nan 0.000 0.488 198 V N 2.567 122.491 119.914 0.016 0.000 2.555 198 V HA 0.438 4.596 4.120 0.063 0.000 0.302 198 V C 0.039 176.138 176.094 0.009 0.000 1.038 198 V CA -0.952 61.346 62.300 -0.004 0.000 0.887 198 V CB 2.149 33.984 31.823 0.021 0.000 0.991 198 V HN 0.476 nan 8.190 nan 0.000 0.434 199 L N 5.454 126.662 121.223 -0.025 0.000 2.296 199 L HA 0.611 4.988 4.340 0.063 0.000 0.286 199 L C -0.922 175.961 176.870 0.022 0.000 1.023 199 L CA -0.384 54.469 54.840 0.021 0.000 0.812 199 L CB 0.990 43.077 42.059 0.047 0.000 1.223 199 L HN 0.462 nan 8.230 nan 0.000 0.421 200 I N 5.502 126.106 120.570 0.056 0.000 2.321 200 I HA 0.206 4.414 4.170 0.063 0.000 0.291 200 I C -0.642 175.560 176.117 0.141 0.000 0.998 200 I CA -0.187 61.156 61.300 0.071 0.000 1.227 200 I CB 1.014 39.036 38.000 0.037 0.000 1.368 200 I HN 0.517 nan 8.210 nan 0.000 0.466 201 F N 6.604 126.578 119.950 0.041 0.000 2.325 201 F HA 0.373 4.940 4.527 0.067 0.000 0.369 201 F C -0.198 175.699 175.800 0.161 0.000 1.095 201 F CA -0.491 57.587 58.000 0.130 0.000 1.082 201 F CB 0.552 39.646 39.000 0.157 0.000 1.289 201 F HN 0.372 nan 8.300 nan 0.000 0.462 202 D N 6.939 127.357 120.400 0.029 0.000 2.461 202 D HA 0.229 4.907 4.640 0.063 0.000 0.240 202 D C -1.741 174.643 176.300 0.139 0.000 1.094 202 D CA -0.316 53.737 54.000 0.088 0.000 0.868 202 D CB 1.250 42.068 40.800 0.029 0.000 1.062 202 D HN 0.518 nan 8.370 nan 0.000 0.530 203 L N 4.358 125.689 121.223 0.180 0.000 2.318 203 L HA 0.710 5.088 4.340 0.063 0.000 0.277 203 L C 0.325 177.287 176.870 0.152 0.000 1.008 203 L CA -0.206 54.742 54.840 0.180 0.000 0.846 203 L CB 1.340 43.463 42.059 0.107 0.000 1.220 203 L HN 0.386 nan 8.230 nan 0.000 0.423 204 G N 2.262 111.138 108.800 0.127 0.000 2.940 204 G HA2 0.428 4.426 3.960 0.063 0.000 0.164 204 G HA3 0.428 4.426 3.960 0.063 0.000 0.164 204 G C 0.615 175.574 174.900 0.097 0.000 1.326 204 G CA -0.023 45.145 45.100 0.112 0.000 1.020 204 G HN 0.664 nan 8.290 nan 0.000 0.586 205 G N -1.189 107.686 108.800 0.126 0.000 2.453 205 G HA2 0.324 4.322 3.960 0.063 0.000 0.215 205 G HA3 0.324 4.322 3.960 0.063 0.000 0.215 205 G C 1.185 176.122 174.900 0.062 0.000 1.147 205 G CA 1.480 46.653 45.100 0.123 0.000 0.802 205 G HN 1.027 nan 8.290 nan 0.000 0.535 206 G N -0.840 108.004 108.800 0.073 0.000 2.695 206 G HA2 0.360 4.357 3.960 0.063 0.000 0.205 206 G HA3 0.360 4.357 3.960 0.063 0.000 0.205 206 G C 0.513 175.426 174.900 0.023 0.000 1.068 206 G CA 1.000 46.133 45.100 0.055 0.000 0.842 206 G HN 0.693 nan 8.290 nan 0.000 0.628 207 T N -2.167 112.417 114.554 0.050 0.000 2.906 207 T HA 0.683 5.071 4.350 0.063 0.000 0.295 207 T C -1.704 173.080 174.700 0.141 0.000 1.075 207 T CA -0.930 61.208 62.100 0.062 0.000 1.005 207 T CB 2.711 71.617 68.868 0.064 0.000 1.136 207 T HN 0.117 nan 8.240 nan 0.000 0.498 208 F N 1.732 121.647 119.950 -0.058 0.000 2.477 208 F HA 0.605 5.168 4.527 0.060 0.000 0.335 208 F C -1.493 174.246 175.800 -0.102 0.000 1.130 208 F CA -1.624 56.312 58.000 -0.106 0.000 0.948 208 F CB 1.354 40.285 39.000 -0.114 0.000 1.154 208 F HN 0.634 nan 8.300 nan 0.000 0.439 209 D N 5.864 126.026 120.400 -0.398 0.000 2.629 209 D HA 0.420 5.097 4.640 0.063 0.000 0.250 209 D C -1.097 174.873 176.300 -0.551 0.000 1.126 209 D CA -0.191 53.562 54.000 -0.412 0.000 0.852 209 D CB 2.954 43.692 40.800 -0.104 0.000 1.335 209 D HN 0.227 nan 8.370 nan 0.000 0.518 210 V N 1.722 121.307 119.914 -0.548 0.000 2.417 210 V HA 0.461 4.618 4.120 0.063 0.000 0.291 210 V C -0.038 175.978 176.094 -0.130 0.000 1.024 210 V CA -0.371 61.743 62.300 -0.310 0.000 0.861 210 V CB 1.711 33.357 31.823 -0.294 0.000 0.985 210 V HN 0.484 nan 8.190 nan 0.000 0.436 211 S N 5.353 121.027 115.700 -0.043 0.000 2.538 211 S HA 0.713 5.221 4.470 0.063 0.000 0.288 211 S C -0.641 173.977 174.600 0.031 0.000 1.108 211 S CA -0.499 57.699 58.200 -0.004 0.000 0.971 211 S CB 1.792 64.990 63.200 -0.004 0.000 1.041 211 S HN 0.533 nan 8.310 nan 0.000 0.483 212 I N 3.250 123.846 120.570 0.043 0.000 2.362 212 I HA 0.429 4.636 4.170 0.063 0.000 0.289 212 I C -0.923 175.230 176.117 0.061 0.000 0.994 212 I CA -0.539 60.796 61.300 0.059 0.000 1.158 212 I CB 1.071 39.113 38.000 0.070 0.000 1.315 212 I HN 0.324 nan 8.210 nan 0.000 0.451 213 L N 4.902 126.168 121.223 0.071 0.000 2.342 213 L HA 0.593 4.971 4.340 0.063 0.000 0.271 213 L C -0.023 176.893 176.870 0.076 0.000 1.008 213 L CA -0.600 54.297 54.840 0.095 0.000 0.818 213 L CB 2.093 44.246 42.059 0.156 0.000 1.296 213 L HN 0.449 nan 8.230 nan 0.000 0.427 214 T N 3.037 117.630 114.554 0.065 0.000 2.807 214 T HA 0.678 5.066 4.350 0.063 0.000 0.279 214 T C -0.673 174.024 174.700 -0.005 0.000 0.993 214 T CA -0.332 61.785 62.100 0.028 0.000 0.970 214 T CB 0.546 69.425 68.868 0.019 0.000 0.950 214 T HN 0.388 nan 8.240 nan 0.000 0.441 215 I N 4.884 125.418 120.570 -0.060 0.000 2.437 215 I HA 0.376 4.583 4.170 0.063 0.000 0.279 215 I C -0.319 175.700 176.117 -0.164 0.000 1.028 215 I CA -0.654 60.532 61.300 -0.190 0.000 1.142 215 I CB 1.446 39.276 38.000 -0.285 0.000 1.266 215 I HN 0.594 nan 8.210 nan 0.000 0.461 216 E N 3.513 123.624 120.200 -0.149 0.000 2.176 216 E HA 0.442 4.830 4.350 0.063 0.000 0.267 216 E C 0.255 176.785 176.600 -0.117 0.000 0.893 216 E CA -0.241 56.096 56.400 -0.105 0.000 0.761 216 E CB 1.529 31.192 29.700 -0.062 0.000 1.133 216 E HN 0.713 nan 8.360 nan 0.000 0.409 217 D N 2.260 122.599 120.400 -0.101 0.000 2.751 217 D HA -0.185 4.493 4.640 0.063 0.000 0.233 217 D C 0.995 177.228 176.300 -0.111 0.000 1.149 217 D CA 1.357 55.306 54.000 -0.085 0.000 0.682 217 D CB -2.119 38.647 40.800 -0.056 0.000 1.068 217 D HN 1.165 nan 8.370 nan 0.000 0.429 218 G N -1.847 106.843 108.800 -0.184 0.000 2.162 218 G HA2 -0.082 3.916 3.960 0.063 0.000 0.260 218 G HA3 -0.082 3.916 3.960 0.063 0.000 0.260 218 G C 0.197 174.926 174.900 -0.285 0.000 0.976 218 G CA 0.401 45.359 45.100 -0.237 0.000 0.655 218 G HN 1.438 nan 8.290 nan 0.000 0.533 219 I N 1.161 121.577 120.570 -0.256 0.000 2.312 219 I HA 0.469 4.677 4.170 0.063 0.000 0.290 219 I C 0.209 176.191 176.117 -0.224 0.000 1.008 219 I CA -1.478 59.734 61.300 -0.146 0.000 1.226 219 I CB 0.309 38.277 38.000 -0.053 0.000 1.371 219 I HN -0.038 nan 8.210 nan 0.000 0.468 220 F N 4.541 124.493 119.950 0.004 0.000 2.427 220 F HA 0.304 4.871 4.527 0.066 0.000 0.352 220 F C 0.927 176.731 175.800 0.006 0.000 1.100 220 F CA -0.220 57.783 58.000 0.006 0.000 1.191 220 F CB 0.724 39.727 39.000 0.005 0.000 1.128 220 F HN 0.437 nan 8.300 nan 0.000 0.533 221 E N 2.736 123.030 120.200 0.157 0.000 2.191 221 E HA 0.399 4.787 4.350 0.063 0.000 0.263 221 E C -1.507 175.153 176.600 0.100 0.000 0.881 221 E CA -0.708 55.754 56.400 0.103 0.000 0.757 221 E CB 1.737 31.471 29.700 0.056 0.000 1.147 221 E HN 0.407 nan 8.360 nan 0.000 0.414 222 V N 4.666 124.630 119.914 0.084 0.000 2.415 222 V HA 0.006 4.164 4.120 0.063 0.000 0.267 222 V C 1.088 177.215 176.094 0.054 0.000 1.042 222 V CA 0.003 62.342 62.300 0.066 0.000 1.000 222 V CB 0.675 32.528 31.823 0.050 0.000 1.015 222 V HN 0.573 nan 8.190 nan 0.000 0.478 223 K N 2.445 122.877 120.400 0.053 0.000 2.137 223 K HA 0.141 4.499 4.320 0.063 0.000 0.202 223 K C 0.784 177.409 176.600 0.042 0.000 1.052 223 K CA 0.837 57.151 56.287 0.046 0.000 0.961 223 K CB 0.469 32.997 32.500 0.047 0.000 0.741 223 K HN 0.963 nan 8.250 nan 0.000 0.452 224 S N -0.891 114.833 115.700 0.041 0.000 2.567 224 S HA 0.523 5.031 4.470 0.063 0.000 0.270 224 S C -0.696 173.919 174.600 0.026 0.000 1.152 224 S CA -0.482 57.739 58.200 0.034 0.000 0.835 224 S CB 1.963 65.184 63.200 0.034 0.000 1.115 224 S HN 0.369 nan 8.310 nan 0.000 0.459 225 T N -1.433 113.131 114.554 0.016 0.000 2.909 225 T HA 0.942 5.330 4.350 0.063 0.000 0.299 225 T C -0.368 174.309 174.700 -0.038 0.000 1.073 225 T CA -0.330 61.768 62.100 -0.002 0.000 0.999 225 T CB 1.259 70.152 68.868 0.041 0.000 1.098 225 T HN 2.028 nan 8.240 nan 0.000 0.477 226 A N 0.443 123.204 122.820 -0.098 0.000 2.568 226 A HA 1.090 5.448 4.320 0.063 0.000 0.291 226 A C 0.158 177.582 177.584 -0.268 0.000 1.159 226 A CA -0.250 51.702 52.037 -0.142 0.000 0.679 226 A CB 1.091 20.024 19.000 -0.111 0.000 1.285 226 A HN 2.363 nan 8.150 nan 0.000 0.428 227 G N -0.767 107.870 108.800 -0.271 0.000 2.332 227 G HA2 0.460 4.458 3.960 0.063 0.000 0.265 227 G HA3 0.460 4.458 3.960 0.063 0.000 0.265 227 G C -2.277 172.542 174.900 -0.136 0.000 1.329 227 G CA 0.266 45.126 45.100 -0.400 0.000 0.949 227 G HN 1.255 nan 8.290 nan 0.000 0.476 228 D N -0.379 119.993 120.400 -0.048 0.000 2.613 228 D HA 0.481 5.159 4.640 0.063 0.000 0.230 228 D C 1.364 177.669 176.300 0.008 0.000 1.365 228 D CA 0.443 54.468 54.000 0.042 0.000 0.976 228 D CB 1.310 42.208 40.800 0.163 0.000 1.415 228 D HN 0.701 nan 8.370 nan 0.000 0.589 229 T N 0.398 114.904 114.554 -0.079 0.000 3.163 229 T HA -0.018 4.369 4.350 0.063 0.000 0.260 229 T C 0.584 175.040 174.700 -0.407 0.000 1.156 229 T CA 0.849 62.826 62.100 -0.205 0.000 1.072 229 T CB -0.305 68.394 68.868 -0.282 0.000 0.937 229 T HN 0.416 nan 8.240 nan 0.000 0.528 230 H N -0.129 118.940 119.070 -0.001 0.000 2.587 230 H HA 0.615 5.207 4.556 0.060 0.000 0.245 230 H C -1.014 174.301 175.328 -0.023 0.000 1.238 230 H CA -0.672 55.360 56.048 -0.026 0.000 0.963 230 H CB 0.449 30.164 29.762 -0.079 0.000 1.904 230 H HN 0.183 nan 8.280 nan 0.000 0.584 231 L N 0.674 121.931 121.223 0.056 0.000 2.439 231 L HA 0.785 5.163 4.340 0.063 0.000 0.270 231 L C -0.212 176.625 176.870 -0.054 0.000 0.972 231 L CA -0.095 54.751 54.840 0.010 0.000 0.836 231 L CB 1.381 43.488 42.059 0.080 0.000 1.255 231 L HN 0.316 nan 8.230 nan 0.000 0.404 232 G N 1.880 110.534 108.800 -0.242 0.000 2.554 232 G HA2 0.408 4.406 3.960 0.063 0.000 0.306 232 G HA3 0.408 4.406 3.960 0.063 0.000 0.306 232 G C 0.286 174.767 174.900 -0.698 0.000 1.320 232 G CA -0.105 44.816 45.100 -0.299 0.000 0.800 232 G HN 0.806 nan 8.290 nan 0.000 0.481 233 G N -0.723 107.845 108.800 -0.387 0.000 2.475 233 G HA2 0.102 4.100 3.960 0.063 0.000 0.220 233 G HA3 0.102 4.100 3.960 0.063 0.000 0.220 233 G C 1.545 176.342 174.900 -0.172 0.000 1.125 233 G CA 2.582 47.533 45.100 -0.249 0.000 0.755 233 G HN 1.258 nan 8.290 nan 0.000 0.565 234 E N 1.305 121.439 120.200 -0.109 0.000 2.160 234 E HA -0.165 4.222 4.350 0.063 0.000 0.195 234 E C 2.012 178.583 176.600 -0.048 0.000 0.991 234 E CA 1.678 58.064 56.400 -0.024 0.000 0.810 234 E CB -0.638 29.073 29.700 0.018 0.000 0.742 234 E HN 0.546 nan 8.360 nan 0.000 0.466 235 D N -0.681 119.606 120.400 -0.189 0.000 2.183 235 D HA -0.047 4.630 4.640 0.063 0.000 0.203 235 D C 1.711 178.032 176.300 0.035 0.000 0.969 235 D CA 0.904 54.835 54.000 -0.114 0.000 0.842 235 D CB -0.224 40.475 40.800 -0.168 0.000 0.957 235 D HN 0.492 nan 8.370 nan 0.000 0.484 236 F N 2.045 122.063 119.950 0.114 0.000 2.146 236 F HA -0.070 4.499 4.527 0.069 0.000 0.298 236 F C 2.122 178.051 175.800 0.215 0.000 1.096 236 F CA 0.360 58.447 58.000 0.145 0.000 1.275 236 F CB -1.046 38.144 39.000 0.318 0.000 1.008 236 F HN -0.150 nan 8.300 nan 0.000 0.480 237 D N 0.258 120.859 120.400 0.334 0.000 2.104 237 D HA -0.176 4.502 4.640 0.063 0.000 0.194 237 D C 1.899 178.307 176.300 0.180 0.000 0.994 237 D CA 1.230 55.371 54.000 0.235 0.000 0.830 237 D CB -0.588 40.299 40.800 0.145 0.000 0.959 237 D HN 0.190 nan 8.370 nan 0.000 0.452 238 N N 0.585 119.367 118.700 0.137 0.000 2.223 238 N HA -0.087 4.691 4.740 0.063 0.000 0.185 238 N C 1.760 177.339 175.510 0.115 0.000 1.016 238 N CA 0.499 53.613 53.050 0.107 0.000 0.863 238 N CB -0.046 38.487 38.487 0.076 0.000 0.983 238 N HN 0.147 nan 8.380 nan 0.000 0.429 239 R N 0.618 121.192 120.500 0.124 0.000 2.096 239 R HA -0.023 4.355 4.340 0.063 0.000 0.235 239 R C 2.100 178.486 176.300 0.143 0.000 1.127 239 R CA 0.626 56.782 56.100 0.095 0.000 0.968 239 R CB -0.630 29.688 30.300 0.029 0.000 0.861 239 R HN 0.366 nan 8.270 nan 0.000 0.440 240 M N 0.431 120.152 119.600 0.202 0.000 2.254 240 M HA -0.112 4.406 4.480 0.063 0.000 0.265 240 M C 1.929 178.366 176.300 0.229 0.000 1.066 240 M CA 1.194 56.646 55.300 0.253 0.000 1.123 240 M CB 0.166 32.936 32.600 0.282 0.000 1.388 240 M HN -0.120 nan 8.290 nan 0.000 0.425 241 V N -0.211 119.805 119.914 0.171 0.000 2.295 241 V HA -0.254 3.904 4.120 0.063 0.000 0.246 241 V C 2.300 178.472 176.094 0.130 0.000 1.049 241 V CA 2.121 64.503 62.300 0.136 0.000 1.024 241 V CB -0.779 31.105 31.823 0.101 0.000 0.648 241 V HN 0.494 nan 8.190 nan 0.000 0.447 242 S N -0.906 114.870 115.700 0.127 0.000 2.359 242 S HA -0.288 4.220 4.470 0.063 0.000 0.224 242 S C 1.958 176.643 174.600 0.141 0.000 1.035 242 S CA 2.068 60.334 58.200 0.110 0.000 1.018 242 S CB -0.486 62.770 63.200 0.095 0.000 0.876 242 S HN 0.832 nan 8.310 nan 0.000 0.448 243 H N 1.419 120.538 119.070 0.082 0.000 2.321 243 H HA 0.078 4.671 4.556 0.062 0.000 0.300 243 H C 1.794 177.202 175.328 0.134 0.000 1.087 243 H CA 1.596 57.700 56.048 0.093 0.000 1.319 243 H CB -0.395 29.423 29.762 0.092 0.000 1.379 243 H HN 0.277 nan 8.280 nan 0.000 0.501 244 L N -0.456 120.806 121.223 0.064 0.000 2.240 244 L HA 0.054 4.431 4.340 0.063 0.000 0.211 244 L C 2.761 179.721 176.870 0.149 0.000 1.106 244 L CA 0.654 55.573 54.840 0.131 0.000 0.793 244 L CB -0.524 41.714 42.059 0.298 0.000 0.927 244 L HN 0.421 nan 8.230 nan 0.000 0.446 245 A N 0.148 123.017 122.820 0.083 0.000 1.902 245 A HA -0.252 4.105 4.320 0.063 0.000 0.217 245 A C 2.251 179.840 177.584 0.009 0.000 1.181 245 A CA 1.773 53.823 52.037 0.022 0.000 0.623 245 A CB -0.431 18.580 19.000 0.018 0.000 0.818 245 A HN 0.453 nan 8.150 nan 0.000 0.443 246 E N -0.243 119.959 120.200 0.003 0.000 2.077 246 E HA -0.262 4.126 4.350 0.063 0.000 0.193 246 E C 2.017 178.594 176.600 -0.038 0.000 0.989 246 E CA 1.407 57.798 56.400 -0.015 0.000 0.800 246 E CB -0.163 29.536 29.700 -0.000 0.000 0.746 246 E HN 0.767 nan 8.360 nan 0.000 0.452 247 E N -0.368 119.804 120.200 -0.046 0.000 2.077 247 E HA -0.213 4.174 4.350 0.063 0.000 0.193 247 E C 1.919 178.502 176.600 -0.028 0.000 0.989 247 E CA 1.088 57.482 56.400 -0.009 0.000 0.800 247 E CB -0.285 29.461 29.700 0.077 0.000 0.746 247 E HN 0.369 nan 8.360 nan 0.000 0.452 248 F N 1.519 121.265 119.950 -0.341 0.000 2.134 248 F HA -0.169 4.397 4.527 0.064 0.000 0.299 248 F C 2.397 178.065 175.800 -0.219 0.000 1.097 248 F CA 1.819 59.503 58.000 -0.526 0.000 1.264 248 F CB 0.008 38.472 39.000 -0.894 0.000 1.001 248 F HN -0.089 nan 8.300 nan 0.000 0.479 249 K N 0.324 120.646 120.400 -0.130 0.000 2.057 249 K HA -0.239 4.119 4.320 0.063 0.000 0.207 249 K C 2.430 178.924 176.600 -0.177 0.000 1.049 249 K CA 1.489 57.679 56.287 -0.161 0.000 0.931 249 K CB -0.262 32.190 32.500 -0.080 0.000 0.714 249 K HN 0.209 nan 8.250 nan 0.000 0.440 250 R N 0.759 121.176 120.500 -0.138 0.000 2.081 250 R HA -0.114 4.264 4.340 0.063 0.000 0.235 250 R C 1.826 178.012 176.300 -0.191 0.000 1.131 250 R CA 1.796 57.821 56.100 -0.126 0.000 0.960 250 R CB 0.067 30.320 30.300 -0.079 0.000 0.856 250 R HN 0.102 nan 8.270 nan 0.000 0.436 251 K N -1.453 118.783 120.400 -0.273 0.000 2.243 251 K HA -0.029 4.329 4.320 0.063 0.000 0.201 251 K C 1.061 177.223 176.600 -0.729 0.000 1.051 251 K CA 0.814 56.826 56.287 -0.458 0.000 0.970 251 K CB 0.251 32.471 32.500 -0.467 0.000 0.755 251 K HN 0.396 nan 8.250 nan 0.000 0.465 252 H N -0.280 118.544 119.070 -0.411 0.000 3.233 252 H HA 0.198 4.791 4.556 0.063 0.000 0.263 252 H C -0.271 174.844 175.328 -0.356 0.000 1.168 252 H CA -0.044 55.730 56.048 -0.456 0.000 1.159 252 H CB 0.998 30.254 29.762 -0.843 0.000 1.593 252 H HN -0.044 nan 8.280 nan 0.000 0.580 253 K N 1.120 121.388 120.400 -0.219 0.000 3.069 253 K HA -0.184 4.174 4.320 0.063 0.000 0.267 253 K C -0.297 176.229 176.600 -0.124 0.000 1.082 253 K CA 0.635 56.838 56.287 -0.140 0.000 0.782 253 K CB -1.740 30.707 32.500 -0.087 0.000 1.230 253 K HN 0.474 nan 8.250 nan 0.000 0.488 254 K N 0.713 120.993 120.400 -0.200 0.000 2.397 254 K HA 0.241 4.598 4.320 0.063 0.000 0.253 254 K C -0.858 175.626 176.600 -0.193 0.000 0.932 254 K CA -0.867 55.319 56.287 -0.168 0.000 0.795 254 K CB 1.795 34.244 32.500 -0.084 0.000 1.159 254 K HN -0.066 nan 8.250 nan 0.000 0.424 255 D N 3.756 124.012 120.400 -0.241 0.000 2.412 255 D HA 0.133 4.810 4.640 0.063 0.000 0.224 255 D C 0.829 176.914 176.300 -0.358 0.000 1.093 255 D CA -0.639 53.243 54.000 -0.198 0.000 0.850 255 D CB 0.710 41.446 40.800 -0.107 0.000 1.046 255 D HN 0.595 nan 8.370 nan 0.000 0.507 256 I N 1.067 121.450 120.570 -0.313 0.000 3.428 256 I HA 0.229 4.437 4.170 0.063 0.000 0.286 256 I C 1.735 177.796 176.117 -0.094 0.000 1.287 256 I CA 0.039 61.149 61.300 -0.317 0.000 1.396 256 I CB 0.010 37.875 38.000 -0.226 0.000 1.062 256 I HN 0.328 nan 8.210 nan 0.000 0.471 257 G N 2.984 111.744 108.800 -0.066 0.000 2.513 257 G HA2 -0.207 3.791 3.960 0.063 0.000 0.219 257 G HA3 -0.207 3.791 3.960 0.063 0.000 0.219 257 G C -0.378 174.535 174.900 0.020 0.000 1.160 257 G CA 1.175 46.268 45.100 -0.011 0.000 0.767 257 G HN 0.464 nan 8.290 nan 0.000 0.571 258 P HA 0.043 nan 4.420 nan 0.000 0.237 258 P C 0.282 177.637 177.300 0.091 0.000 1.178 258 P CA 0.282 63.418 63.100 0.060 0.000 0.766 258 P CB 0.230 31.969 31.700 0.066 0.000 0.876 259 N N 0.763 119.534 118.700 0.119 0.000 2.485 259 N HA 0.078 4.855 4.740 0.063 0.000 0.243 259 N C 0.727 176.298 175.510 0.101 0.000 0.987 259 N CA -0.177 52.961 53.050 0.146 0.000 0.940 259 N CB 0.839 39.492 38.487 0.276 0.000 1.122 259 N HN -0.109 nan 8.380 nan 0.000 0.509 260 K N 2.422 122.872 120.400 0.083 0.000 2.063 260 K HA -0.172 4.185 4.320 0.063 0.000 0.208 260 K C 1.810 178.451 176.600 0.068 0.000 1.048 260 K CA 1.121 57.453 56.287 0.074 0.000 0.928 260 K CB 0.175 32.721 32.500 0.077 0.000 0.713 260 K HN 0.495 nan 8.250 nan 0.000 0.442 261 R N 0.989 121.529 120.500 0.066 0.000 2.075 261 R HA -0.119 4.258 4.340 0.063 0.000 0.232 261 R C 2.271 178.598 176.300 0.046 0.000 1.126 261 R CA 1.404 57.535 56.100 0.052 0.000 0.963 261 R CB -0.238 30.088 30.300 0.043 0.000 0.858 261 R HN 0.185 nan 8.270 nan 0.000 0.435 262 A N 0.395 123.253 122.820 0.063 0.000 1.877 262 A HA -0.107 4.251 4.320 0.063 0.000 0.216 262 A C 2.275 179.868 177.584 0.014 0.000 1.186 262 A CA 1.679 53.743 52.037 0.046 0.000 0.620 262 A CB -0.615 18.453 19.000 0.113 0.000 0.822 262 A HN 0.236 nan 8.150 nan 0.000 0.443 263 V N 0.142 120.073 119.914 0.029 0.000 2.343 263 V HA -0.246 3.912 4.120 0.063 0.000 0.247 263 V C 2.685 178.798 176.094 0.031 0.000 1.051 263 V CA 2.392 64.708 62.300 0.026 0.000 1.036 263 V CB -0.841 31.005 31.823 0.038 0.000 0.654 263 V HN 0.663 nan 8.190 nan 0.000 0.451 264 R N 0.657 121.178 120.500 0.035 0.000 2.075 264 R HA -0.085 4.293 4.340 0.063 0.000 0.232 264 R C 2.326 178.634 176.300 0.013 0.000 1.126 264 R CA 1.581 57.699 56.100 0.029 0.000 0.963 264 R CB -0.483 29.839 30.300 0.036 0.000 0.858 264 R HN 0.439 nan 8.270 nan 0.000 0.435 265 R N -0.273 120.232 120.500 0.009 0.000 2.092 265 R HA -0.086 4.292 4.340 0.063 0.000 0.231 265 R C 2.124 178.421 176.300 -0.005 0.000 1.119 265 R CA 1.350 57.448 56.100 -0.004 0.000 0.970 265 R CB -0.578 29.718 30.300 -0.006 0.000 0.864 265 R HN 0.176 nan 8.270 nan 0.000 0.440 266 L N 1.295 122.521 121.223 0.006 0.000 2.046 266 L HA -0.144 4.234 4.340 0.063 0.000 0.208 266 L C 2.376 179.265 176.870 0.032 0.000 1.077 266 L CA 1.702 56.559 54.840 0.027 0.000 0.747 266 L CB -0.450 41.635 42.059 0.043 0.000 0.896 266 L HN 0.009 nan 8.230 nan 0.000 0.432 267 R N -1.299 119.221 120.500 0.032 0.000 2.091 267 R HA -0.165 4.213 4.340 0.063 0.000 0.238 267 R C 2.035 178.348 176.300 0.021 0.000 1.136 267 R CA 2.054 58.177 56.100 0.038 0.000 0.959 267 R CB -0.430 29.892 30.300 0.036 0.000 0.856 267 R HN 0.408 nan 8.270 nan 0.000 0.437 268 T N 0.564 115.118 114.554 -0.001 0.000 2.746 268 T HA -0.127 4.260 4.350 0.063 0.000 0.267 268 T C 1.788 176.475 174.700 -0.022 0.000 1.039 268 T CA 1.413 63.502 62.100 -0.018 0.000 1.142 268 T CB -0.303 68.546 68.868 -0.032 0.000 0.866 268 T HN 0.476 nan 8.240 nan 0.000 0.444 269 A N 0.521 123.324 122.820 -0.029 0.000 1.902 269 A HA -0.128 4.229 4.320 0.063 0.000 0.217 269 A C 2.708 180.268 177.584 -0.040 0.000 1.181 269 A CA 1.538 53.544 52.037 -0.052 0.000 0.623 269 A CB -1.302 17.653 19.000 -0.075 0.000 0.818 269 A HN 0.636 nan 8.150 nan 0.000 0.443 270 C N -0.895 118.403 119.300 -0.002 0.000 2.429 270 C HA -0.078 4.419 4.460 0.063 0.000 0.277 270 C C 2.693 177.690 174.990 0.011 0.000 1.262 270 C CA 1.150 60.182 59.018 0.023 0.000 1.733 270 C CB -0.963 26.827 27.740 0.083 0.000 2.010 270 C HN 0.687 nan 8.230 nan 0.000 0.483 271 E N 1.097 121.310 120.200 0.022 0.000 2.077 271 E HA -0.179 4.209 4.350 0.063 0.000 0.193 271 E C 2.374 178.963 176.600 -0.018 0.000 0.989 271 E CA 1.248 57.663 56.400 0.024 0.000 0.800 271 E CB -0.245 29.477 29.700 0.037 0.000 0.746 271 E HN 0.592 nan 8.360 nan 0.000 0.452 272 R N -0.030 120.450 120.500 -0.033 0.000 2.083 272 R HA -0.120 4.257 4.340 0.063 0.000 0.237 272 R C 2.468 178.720 176.300 -0.080 0.000 1.137 272 R CA 1.334 57.402 56.100 -0.053 0.000 0.951 272 R CB -0.415 29.851 30.300 -0.058 0.000 0.851 272 R HN 0.140 nan 8.270 nan 0.000 0.434 273 A N 1.654 124.419 122.820 -0.091 0.000 1.902 273 A HA -0.220 4.137 4.320 0.063 0.000 0.217 273 A C 2.104 179.571 177.584 -0.194 0.000 1.181 273 A CA 1.597 53.561 52.037 -0.121 0.000 0.623 273 A CB -0.443 18.494 19.000 -0.104 0.000 0.818 273 A HN 0.276 nan 8.150 nan 0.000 0.443 274 K N -0.275 119.981 120.400 -0.240 0.000 2.044 274 K HA -0.217 4.141 4.320 0.063 0.000 0.210 274 K C 2.252 178.682 176.600 -0.283 0.000 1.049 274 K CA 1.680 57.703 56.287 -0.439 0.000 0.927 274 K CB -0.243 32.086 32.500 -0.284 0.000 0.713 274 K HN 0.460 nan 8.250 nan 0.000 0.443 275 R N -0.185 120.229 120.500 -0.144 0.000 2.091 275 R HA -0.093 4.285 4.340 0.063 0.000 0.238 275 R C 2.391 178.631 176.300 -0.100 0.000 1.136 275 R CA 1.955 57.998 56.100 -0.095 0.000 0.959 275 R CB -0.583 29.678 30.300 -0.065 0.000 0.856 275 R HN 0.300 nan 8.270 nan 0.000 0.437 276 T N 1.821 116.312 114.554 -0.106 0.000 2.759 276 T HA -0.080 4.308 4.350 0.063 0.000 0.269 276 T C 1.759 176.402 174.700 -0.096 0.000 1.042 276 T CA 0.987 63.034 62.100 -0.088 0.000 1.140 276 T CB -0.107 68.713 68.868 -0.081 0.000 0.864 276 T HN 0.166 nan 8.240 nan 0.000 0.455 277 L N 0.992 122.126 121.223 -0.148 0.000 2.549 277 L HA 0.010 4.388 4.340 0.063 0.000 0.229 277 L C 2.407 179.224 176.870 -0.087 0.000 1.158 277 L CA 0.460 55.217 54.840 -0.138 0.000 0.842 277 L CB -0.399 41.508 42.059 -0.253 0.000 0.952 277 L HN 0.210 nan 8.230 nan 0.000 0.452 278 S N -0.831 114.819 115.700 -0.084 0.000 2.489 278 S HA -0.063 4.445 4.470 0.063 0.000 0.228 278 S C 1.885 176.465 174.600 -0.033 0.000 0.995 278 S CA 1.154 59.328 58.200 -0.044 0.000 0.934 278 S CB 0.114 63.291 63.200 -0.039 0.000 0.771 278 S HN 0.625 nan 8.310 nan 0.000 0.522 279 S N -0.922 114.756 115.700 -0.036 0.000 2.604 279 S HA 0.359 4.866 4.470 0.063 0.000 0.235 279 S C 0.432 175.019 174.600 -0.022 0.000 1.043 279 S CA -0.500 57.684 58.200 -0.026 0.000 0.997 279 S CB 0.533 63.717 63.200 -0.026 0.000 0.956 279 S HN 0.115 nan 8.310 nan 0.000 0.535 280 S N 1.538 117.222 115.700 -0.027 0.000 2.634 280 S HA 0.538 5.045 4.470 0.063 0.000 0.296 280 S C 0.692 175.283 174.600 -0.015 0.000 1.104 280 S CA -0.201 57.987 58.200 -0.020 0.000 0.920 280 S CB 1.828 65.013 63.200 -0.025 0.000 1.111 280 S HN 0.482 nan 8.310 nan 0.000 0.493 281 T N -1.448 113.103 114.554 -0.004 0.000 3.107 281 T HA 0.181 4.569 4.350 0.063 0.000 0.249 281 T C 0.254 174.958 174.700 0.008 0.000 1.096 281 T CA 0.009 62.113 62.100 0.007 0.000 1.012 281 T CB -0.425 68.450 68.868 0.013 0.000 0.977 281 T HN 0.705 nan 8.240 nan 0.000 0.527 282 Q N -0.206 119.592 119.800 -0.004 0.000 2.462 282 Q HA 0.776 5.154 4.340 0.063 0.000 0.285 282 Q C -1.901 174.085 176.000 -0.023 0.000 1.035 282 Q CA -1.559 54.241 55.803 -0.004 0.000 0.799 282 Q CB 2.018 30.759 28.738 0.005 0.000 1.452 282 Q HN 0.176 nan 8.270 nan 0.000 0.404 283 A N 1.019 123.821 122.820 -0.030 0.000 2.549 283 A HA 0.748 5.106 4.320 0.063 0.000 0.297 283 A C -1.081 176.472 177.584 -0.052 0.000 1.061 283 A CA -0.690 51.317 52.037 -0.050 0.000 0.690 283 A CB 2.307 21.261 19.000 -0.077 0.000 1.287 283 A HN 0.605 nan 8.150 nan 0.000 0.402 284 S N 0.939 116.601 115.700 -0.064 0.000 2.617 284 S HA 0.676 5.184 4.470 0.063 0.000 0.283 284 S C -0.316 174.199 174.600 -0.142 0.000 1.189 284 S CA -0.406 57.743 58.200 -0.085 0.000 1.036 284 S CB 0.651 63.814 63.200 -0.062 0.000 1.014 284 S HN 0.494 nan 8.310 nan 0.000 0.522 285 I N 2.501 122.946 120.570 -0.210 0.000 2.406 285 I HA 0.391 4.599 4.170 0.063 0.000 0.290 285 I C -0.290 175.544 176.117 -0.471 0.000 0.999 285 I CA -0.255 60.862 61.300 -0.306 0.000 1.124 285 I CB 1.602 39.377 38.000 -0.376 0.000 1.289 285 I HN 0.678 nan 8.210 nan 0.000 0.441 286 E N 7.517 127.390 120.200 -0.545 0.000 2.373 286 E HA 0.499 4.886 4.350 0.063 0.000 0.251 286 E C -1.029 175.184 176.600 -0.646 0.000 0.923 286 E CA -0.289 55.486 56.400 -1.041 0.000 0.798 286 E CB 2.378 31.572 29.700 -0.844 0.000 1.303 286 E HN 0.442 nan 8.360 nan 0.000 0.412 287 I N 2.367 122.637 120.570 -0.500 0.000 2.411 287 I HA 0.223 4.431 4.170 0.063 0.000 0.284 287 I C -0.509 175.648 176.117 0.067 0.000 1.012 287 I CA -0.931 60.286 61.300 -0.138 0.000 1.119 287 I CB 1.385 39.356 38.000 -0.049 0.000 1.261 287 I HN 0.251 nan 8.210 nan 0.000 0.448 288 D N 4.847 125.311 120.400 0.106 0.000 2.390 288 D HA 0.131 4.809 4.640 0.063 0.000 0.249 288 D C 0.462 176.828 176.300 0.110 0.000 1.144 288 D CA 0.452 54.560 54.000 0.180 0.000 0.880 288 D CB 1.071 41.955 40.800 0.139 0.000 1.182 288 D HN 0.570 nan 8.370 nan 0.000 0.451 289 S N 0.735 116.506 115.700 0.118 0.000 3.711 289 S HA -0.222 4.285 4.470 0.063 0.000 0.374 289 S C 1.074 175.709 174.600 0.058 0.000 0.969 289 S CA -0.013 58.234 58.200 0.078 0.000 1.198 289 S CB -1.200 62.029 63.200 0.048 0.000 0.903 289 S HN 0.515 nan 8.310 nan 0.000 0.493 290 L N -0.150 121.108 121.223 0.058 0.000 2.046 290 L HA 0.254 4.632 4.340 0.063 0.000 0.208 290 L C 0.457 177.363 176.870 0.060 0.000 1.077 290 L CA 1.957 56.783 54.840 -0.024 0.000 0.747 290 L CB -0.010 41.903 42.059 -0.245 0.000 0.896 290 L HN 0.674 nan 8.230 nan 0.000 0.432 291 Y N -0.494 119.800 120.300 -0.010 0.000 2.348 291 Y HA 0.260 4.847 4.550 0.062 0.000 0.321 291 Y C -0.009 175.955 175.900 0.106 0.000 1.163 291 Y CA -1.213 56.921 58.100 0.057 0.000 1.070 291 Y CB 0.750 39.280 38.460 0.117 0.000 1.250 291 Y HN 0.250 nan 8.280 nan 0.000 0.425 292 E N 4.050 124.073 120.200 -0.295 0.000 2.440 292 E HA -0.275 4.113 4.350 0.063 0.000 0.246 292 E C 1.004 177.600 176.600 -0.008 0.000 1.165 292 E CA 1.208 57.514 56.400 -0.156 0.000 0.726 292 E CB -1.231 28.436 29.700 -0.055 0.000 1.271 292 E HN 1.337 nan 8.360 nan 0.000 0.397 293 G N -1.370 107.432 108.800 0.003 0.000 2.184 293 G HA2 -0.357 3.641 3.960 0.063 0.000 0.264 293 G HA3 -0.357 3.641 3.960 0.063 0.000 0.264 293 G C 0.327 175.267 174.900 0.067 0.000 0.975 293 G CA 0.297 45.415 45.100 0.031 0.000 0.642 293 G HN 0.354 nan 8.290 nan 0.000 0.536 294 V N 2.101 122.085 119.914 0.116 0.000 2.406 294 V HA 0.383 4.541 4.120 0.063 0.000 0.272 294 V C 0.213 176.409 176.094 0.169 0.000 1.043 294 V CA -1.022 61.346 62.300 0.114 0.000 0.915 294 V CB 1.422 33.300 31.823 0.092 0.000 0.988 294 V HN 0.258 nan 8.190 nan 0.000 0.466 295 D N 3.435 123.925 120.400 0.150 0.000 2.362 295 D HA 0.211 4.889 4.640 0.063 0.000 0.242 295 D C -0.543 176.005 176.300 0.413 0.000 1.132 295 D CA 0.114 54.273 54.000 0.265 0.000 0.907 295 D CB 1.026 41.981 40.800 0.258 0.000 1.195 295 D HN 0.346 nan 8.370 nan 0.000 0.429 296 F N 2.448 122.552 119.950 0.256 0.000 2.513 296 F HA 0.268 4.832 4.527 0.062 0.000 0.358 296 F C -1.708 174.251 175.800 0.265 0.000 1.118 296 F CA -1.113 57.051 58.000 0.273 0.000 1.037 296 F CB 0.130 39.152 39.000 0.037 0.000 1.276 296 F HN 0.092 nan 8.300 nan 0.000 0.446 297 Y N 3.378 123.729 120.300 0.085 0.000 2.335 297 Y HA 0.633 5.222 4.550 0.064 0.000 0.338 297 Y C 0.538 176.341 175.900 -0.162 0.000 0.977 297 Y CA -0.630 57.415 58.100 -0.092 0.000 1.114 297 Y CB 2.039 40.506 38.460 0.012 0.000 1.182 297 Y HN 0.594 nan 8.280 nan 0.000 0.463 298 T N 0.933 115.361 114.554 -0.209 0.000 2.711 298 T HA 0.606 4.994 4.350 0.063 0.000 0.302 298 T C -1.551 173.083 174.700 -0.110 0.000 1.373 298 T CA -0.626 61.383 62.100 -0.151 0.000 1.000 298 T CB 1.473 70.169 68.868 -0.287 0.000 1.483 298 T HN 0.455 nan 8.240 nan 0.000 0.499 299 S N 0.751 116.427 115.700 -0.040 0.000 2.536 299 S HA 0.830 5.337 4.470 0.063 0.000 0.287 299 S C -1.384 173.230 174.600 0.022 0.000 1.101 299 S CA -0.714 57.480 58.200 -0.011 0.000 0.950 299 S CB 0.941 64.152 63.200 0.018 0.000 1.056 299 S HN 0.703 nan 8.310 nan 0.000 0.481 300 I N 3.563 124.147 120.570 0.024 0.000 2.647 300 I HA 0.583 4.791 4.170 0.063 0.000 0.295 300 I C -0.116 176.032 176.117 0.051 0.000 1.078 300 I CA -0.352 60.990 61.300 0.070 0.000 1.048 300 I CB 2.327 40.384 38.000 0.096 0.000 1.239 300 I HN 0.817 nan 8.210 nan 0.000 0.421 301 T N 2.779 117.376 114.554 0.072 0.000 2.934 301 T HA 0.356 4.744 4.350 0.063 0.000 0.283 301 T C 1.046 175.802 174.700 0.092 0.000 1.005 301 T CA -0.537 61.599 62.100 0.061 0.000 1.041 301 T CB 1.724 70.626 68.868 0.056 0.000 1.042 301 T HN 0.804 nan 8.240 nan 0.000 0.505 302 R N 0.825 121.374 120.500 0.081 0.000 2.091 302 R HA -0.118 4.260 4.340 0.063 0.000 0.238 302 R C 2.449 178.849 176.300 0.168 0.000 1.136 302 R CA 1.687 57.870 56.100 0.139 0.000 0.959 302 R CB -1.042 29.312 30.300 0.091 0.000 0.856 302 R HN 0.846 nan 8.270 nan 0.000 0.437 303 A N 0.878 123.755 122.820 0.095 0.000 1.908 303 A HA -0.214 4.144 4.320 0.063 0.000 0.218 303 A C 2.185 179.795 177.584 0.044 0.000 1.181 303 A CA 1.698 53.772 52.037 0.062 0.000 0.627 303 A CB -0.511 18.512 19.000 0.037 0.000 0.818 303 A HN 0.326 nan 8.150 nan 0.000 0.445 304 R N -1.214 119.316 120.500 0.050 0.000 2.075 304 R HA -0.077 4.301 4.340 0.063 0.000 0.232 304 R C 1.784 178.075 176.300 -0.014 0.000 1.126 304 R CA 1.687 57.783 56.100 -0.007 0.000 0.963 304 R CB -0.842 29.456 30.300 -0.003 0.000 0.858 304 R HN 0.505 nan 8.270 nan 0.000 0.435 305 F N 1.527 121.441 119.950 -0.060 0.000 2.126 305 F HA -0.153 4.411 4.527 0.061 0.000 0.299 305 F C 1.588 177.345 175.800 -0.072 0.000 1.096 305 F CA 1.960 59.931 58.000 -0.048 0.000 1.255 305 F CB -0.207 38.805 39.000 0.019 0.000 0.997 305 F HN 0.137 nan 8.300 nan 0.000 0.479 306 E N -0.048 120.085 120.200 -0.112 0.000 2.110 306 E HA -0.211 4.177 4.350 0.063 0.000 0.193 306 E C 2.091 178.514 176.600 -0.295 0.000 0.988 306 E CA 1.501 57.794 56.400 -0.178 0.000 0.804 306 E CB -0.237 29.492 29.700 0.049 0.000 0.745 306 E HN 0.594 nan 8.360 nan 0.000 0.458 307 E N 0.659 120.738 120.200 -0.203 0.000 2.072 307 E HA -0.149 4.239 4.350 0.063 0.000 0.191 307 E C 2.108 178.547 176.600 -0.268 0.000 0.985 307 E CA 0.686 56.969 56.400 -0.195 0.000 0.801 307 E CB -0.052 29.570 29.700 -0.130 0.000 0.750 307 E HN 0.236 nan 8.360 nan 0.000 0.452 308 L N 0.986 122.020 121.223 -0.315 0.000 2.265 308 L HA -0.135 4.242 4.340 0.063 0.000 0.215 308 L C 1.381 178.015 176.870 -0.394 0.000 1.117 308 L CA 0.681 55.339 54.840 -0.303 0.000 0.782 308 L CB -0.149 41.757 42.059 -0.254 0.000 0.914 308 L HN 0.135 nan 8.230 nan 0.000 0.441 309 N N -0.857 117.436 118.700 -0.678 0.000 2.238 309 N HA 0.196 4.973 4.740 0.063 0.000 0.235 309 N C 1.442 176.375 175.510 -0.962 0.000 1.209 309 N CA 0.566 53.032 53.050 -0.972 0.000 0.879 309 N CB 0.951 38.349 38.487 -1.815 0.000 1.136 309 N HN 0.118 nan 8.380 nan 0.000 0.517 310 A N 1.704 124.200 122.820 -0.541 0.000 1.908 310 A HA -0.201 4.157 4.320 0.063 0.000 0.218 310 A C 1.956 179.417 177.584 -0.205 0.000 1.181 310 A CA 1.783 53.629 52.037 -0.319 0.000 0.627 310 A CB -0.259 18.632 19.000 -0.181 0.000 0.818 310 A HN 0.370 nan 8.150 nan 0.000 0.445 311 D N 0.471 120.760 120.400 -0.184 0.000 2.117 311 D HA -0.158 4.520 4.640 0.063 0.000 0.198 311 D C 1.896 178.156 176.300 -0.067 0.000 0.982 311 D CA 1.349 55.292 54.000 -0.095 0.000 0.828 311 D CB -0.731 40.025 40.800 -0.075 0.000 0.967 311 D HN 0.490 nan 8.370 nan 0.000 0.464 312 L N -0.837 120.315 121.223 -0.118 0.000 2.093 312 L HA -0.089 4.289 4.340 0.063 0.000 0.208 312 L C 2.680 179.621 176.870 0.118 0.000 1.085 312 L CA 0.675 55.524 54.840 0.016 0.000 0.755 312 L CB -0.433 41.693 42.059 0.112 0.000 0.904 312 L HN -0.109 nan 8.230 nan 0.000 0.435 313 F N 0.525 120.384 119.950 -0.151 0.000 2.084 313 F HA -0.150 4.413 4.527 0.061 0.000 0.296 313 F C 2.822 178.565 175.800 -0.094 0.000 1.111 313 F CA 1.184 59.076 58.000 -0.180 0.000 1.224 313 F CB -0.988 37.860 39.000 -0.253 0.000 0.991 313 F HN -0.004 nan 8.300 nan 0.000 0.471 314 R N 0.769 121.341 120.500 0.120 0.000 2.096 314 R HA -0.058 4.320 4.340 0.063 0.000 0.235 314 R C 2.326 178.657 176.300 0.051 0.000 1.127 314 R CA 1.488 57.626 56.100 0.063 0.000 0.968 314 R CB -1.266 29.054 30.300 0.033 0.000 0.861 314 R HN 0.268 nan 8.270 nan 0.000 0.440 315 G N -1.042 107.788 108.800 0.050 0.000 2.498 315 G HA2 -0.247 3.751 3.960 0.063 0.000 0.219 315 G HA3 -0.247 3.751 3.960 0.063 0.000 0.219 315 G C 1.295 176.240 174.900 0.075 0.000 1.119 315 G CA 1.144 46.276 45.100 0.053 0.000 0.766 315 G HN 0.564 nan 8.290 nan 0.000 0.552 316 T N -0.523 114.057 114.554 0.044 0.000 2.977 316 T HA 0.035 4.423 4.350 0.063 0.000 0.271 316 T C 2.248 177.091 174.700 0.239 0.000 1.105 316 T CA 0.670 62.785 62.100 0.026 0.000 1.116 316 T CB -0.211 68.540 68.868 -0.195 0.000 0.878 316 T HN 0.240 nan 8.240 nan 0.000 0.509 317 L N 0.607 121.879 121.223 0.081 0.000 2.313 317 L HA 0.004 4.381 4.340 0.063 0.000 0.214 317 L C 3.085 179.896 176.870 -0.098 0.000 1.119 317 L CA 0.773 55.547 54.840 -0.110 0.000 0.809 317 L CB -0.570 41.361 42.059 -0.214 0.000 0.933 317 L HN 0.293 nan 8.230 nan 0.000 0.449 318 E N 0.099 120.314 120.200 0.024 0.000 2.047 318 E HA -0.146 4.242 4.350 0.063 0.000 0.191 318 E C -0.333 176.289 176.600 0.037 0.000 0.987 318 E CA 1.102 57.520 56.400 0.031 0.000 0.799 318 E CB -1.516 28.215 29.700 0.051 0.000 0.752 318 E HN 0.532 nan 8.360 nan 0.000 0.449 319 P HA -0.061 nan 4.420 nan 0.000 0.220 319 P C 1.578 178.874 177.300 -0.008 0.000 1.148 319 P CA 0.822 63.930 63.100 0.014 0.000 0.803 319 P CB -0.092 31.582 31.700 -0.043 0.000 0.782 320 V N 0.268 120.196 119.914 0.024 0.000 2.295 320 V HA -0.261 3.897 4.120 0.063 0.000 0.246 320 V C 2.247 178.342 176.094 0.002 0.000 1.049 320 V CA 1.881 64.185 62.300 0.008 0.000 1.024 320 V CB -1.175 30.576 31.823 -0.119 0.000 0.648 320 V HN 0.194 nan 8.190 nan 0.000 0.447 321 E N -0.027 120.148 120.200 -0.041 0.000 2.085 321 E HA -0.284 4.103 4.350 0.063 0.000 0.194 321 E C 2.278 178.916 176.600 0.064 0.000 0.994 321 E CA 1.510 57.951 56.400 0.068 0.000 0.801 321 E CB -0.170 29.576 29.700 0.076 0.000 0.743 321 E HN 0.544 nan 8.360 nan 0.000 0.453 322 K N 0.773 121.193 120.400 0.034 0.000 2.026 322 K HA -0.131 4.226 4.320 0.063 0.000 0.208 322 K C 2.158 178.775 176.600 0.030 0.000 1.048 322 K CA 1.162 57.465 56.287 0.026 0.000 0.929 322 K CB -0.109 32.395 32.500 0.008 0.000 0.713 322 K HN 0.081 nan 8.250 nan 0.000 0.439 323 A N 1.327 124.163 122.820 0.027 0.000 1.908 323 A HA -0.148 4.210 4.320 0.063 0.000 0.218 323 A C 2.128 179.752 177.584 0.068 0.000 1.181 323 A CA 1.445 53.504 52.037 0.036 0.000 0.627 323 A CB -0.684 18.335 19.000 0.032 0.000 0.818 323 A HN 0.331 nan 8.150 nan 0.000 0.445 324 L N -1.138 120.144 121.223 0.099 0.000 2.017 324 L HA -0.216 4.162 4.340 0.063 0.000 0.208 324 L C 2.914 179.833 176.870 0.081 0.000 1.073 324 L CA 1.620 56.529 54.840 0.116 0.000 0.745 324 L CB -0.502 41.654 42.059 0.160 0.000 0.894 324 L HN 0.356 nan 8.230 nan 0.000 0.432 325 R N -0.062 120.479 120.500 0.068 0.000 2.083 325 R HA -0.179 4.199 4.340 0.063 0.000 0.237 325 R C 1.916 178.240 176.300 0.041 0.000 1.137 325 R CA 1.790 57.920 56.100 0.050 0.000 0.951 325 R CB -0.473 29.852 30.300 0.043 0.000 0.851 325 R HN 0.371 nan 8.270 nan 0.000 0.434 326 D N 0.214 120.637 120.400 0.038 0.000 2.178 326 D HA -0.086 4.592 4.640 0.063 0.000 0.202 326 D C 1.443 177.764 176.300 0.035 0.000 0.974 326 D CA 1.226 55.245 54.000 0.031 0.000 0.841 326 D CB -0.071 40.744 40.800 0.025 0.000 0.953 326 D HN 0.253 nan 8.370 nan 0.000 0.478 327 A N 0.216 123.063 122.820 0.044 0.000 2.238 327 A HA 0.003 4.360 4.320 0.063 0.000 0.208 327 A C 0.640 178.250 177.584 0.044 0.000 1.177 327 A CA 0.125 52.190 52.037 0.046 0.000 0.804 327 A CB -0.327 18.707 19.000 0.058 0.000 0.823 327 A HN 0.176 nan 8.150 nan 0.000 0.482 328 K N -1.245 119.181 120.400 0.043 0.000 3.148 328 K HA -0.161 4.197 4.320 0.063 0.000 0.267 328 K C -0.887 175.739 176.600 0.043 0.000 0.996 328 K CA 0.689 56.999 56.287 0.038 0.000 0.737 328 K CB -1.928 30.590 32.500 0.030 0.000 1.308 328 K HN 0.531 nan 8.250 nan 0.000 0.470 329 L N -0.221 121.036 121.223 0.057 0.000 2.370 329 L HA 0.416 4.794 4.340 0.063 0.000 0.266 329 L C 0.133 177.048 176.870 0.074 0.000 1.002 329 L CA -1.193 53.687 54.840 0.065 0.000 0.818 329 L CB 1.835 43.943 42.059 0.082 0.000 1.325 329 L HN 0.060 nan 8.230 nan 0.000 0.418 330 D N 0.162 120.600 120.400 0.065 0.000 2.312 330 D HA 0.136 4.814 4.640 0.063 0.000 0.248 330 D C 1.002 177.360 176.300 0.097 0.000 1.086 330 D CA -0.440 53.594 54.000 0.057 0.000 0.948 330 D CB 1.270 42.085 40.800 0.026 0.000 1.162 330 D HN 0.538 nan 8.370 nan 0.000 0.446 331 K N 0.899 121.342 120.400 0.071 0.000 2.211 331 K HA -0.097 4.261 4.320 0.063 0.000 0.204 331 K C 1.594 178.327 176.600 0.222 0.000 1.047 331 K CA 1.347 57.725 56.287 0.152 0.000 0.935 331 K CB -0.312 32.045 32.500 -0.239 0.000 0.728 331 K HN 0.369 nan 8.250 nan 0.000 0.452 332 G N 0.866 109.720 108.800 0.091 0.000 2.679 332 G HA2 -0.164 3.834 3.960 0.063 0.000 0.212 332 G HA3 -0.164 3.834 3.960 0.063 0.000 0.212 332 G C 1.005 175.953 174.900 0.079 0.000 1.137 332 G CA -0.003 45.145 45.100 0.081 0.000 0.787 332 G HN 0.431 nan 8.290 nan 0.000 0.534 333 Q N -0.334 119.520 119.800 0.089 0.000 2.320 333 Q HA 0.216 4.593 4.340 0.063 0.000 0.201 333 Q C -0.099 175.943 176.000 0.071 0.000 0.910 333 Q CA -0.213 55.630 55.803 0.067 0.000 0.946 333 Q CB 0.619 29.392 28.738 0.058 0.000 1.062 333 Q HN 0.284 nan 8.270 nan 0.000 0.503 334 I N 1.602 122.232 120.570 0.100 0.000 2.312 334 I HA 0.046 4.254 4.170 0.063 0.000 0.291 334 I C 0.686 176.787 176.117 -0.027 0.000 1.031 334 I CA 0.202 61.527 61.300 0.041 0.000 1.293 334 I CB 1.563 39.588 38.000 0.042 0.000 1.403 334 I HN 0.109 nan 8.210 nan 0.000 0.484 335 Q N 3.338 123.116 119.800 -0.037 0.000 2.302 335 Q HA 0.085 4.463 4.340 0.063 0.000 0.202 335 Q C -0.248 175.699 176.000 -0.088 0.000 0.936 335 Q CA 1.012 56.786 55.803 -0.048 0.000 0.886 335 Q CB 0.441 29.162 28.738 -0.029 0.000 0.986 335 Q HN 0.475 nan 8.270 nan 0.000 0.487 336 E N -0.257 119.872 120.200 -0.118 0.000 2.308 336 E HA 0.395 4.782 4.350 0.063 0.000 0.275 336 E C -1.031 175.437 176.600 -0.220 0.000 0.890 336 E CA -0.349 55.954 56.400 -0.160 0.000 0.754 336 E CB 2.131 31.756 29.700 -0.125 0.000 1.207 336 E HN 0.043 nan 8.360 nan 0.000 0.426 337 I N 1.540 121.942 120.570 -0.281 0.000 2.406 337 I HA 0.363 4.571 4.170 0.063 0.000 0.290 337 I C -0.470 175.496 176.117 -0.251 0.000 0.999 337 I CA -1.000 60.121 61.300 -0.298 0.000 1.124 337 I CB 1.860 39.598 38.000 -0.436 0.000 1.289 337 I HN 0.061 nan 8.210 nan 0.000 0.441 338 V N 7.017 126.822 119.914 -0.182 0.000 2.448 338 V HA 0.403 4.561 4.120 0.063 0.000 0.295 338 V C 0.011 176.085 176.094 -0.034 0.000 1.025 338 V CA -0.649 61.522 62.300 -0.214 0.000 0.859 338 V CB 1.865 33.555 31.823 -0.223 0.000 0.988 338 V HN 0.477 nan 8.190 nan 0.000 0.431 339 L N 5.593 126.804 121.223 -0.019 0.000 2.290 339 L HA 0.605 4.982 4.340 0.063 0.000 0.284 339 L C -0.506 176.441 176.870 0.129 0.000 1.078 339 L CA -0.277 54.623 54.840 0.100 0.000 0.815 339 L CB 1.342 43.435 42.059 0.057 0.000 1.162 339 L HN 0.373 nan 8.230 nan 0.000 0.435 340 V N 1.672 121.688 119.914 0.170 0.000 2.876 340 V HA 0.904 5.062 4.120 0.063 0.000 0.312 340 V C 0.178 176.354 176.094 0.136 0.000 1.085 340 V CA -0.509 61.869 62.300 0.130 0.000 0.945 340 V CB 1.803 33.687 31.823 0.102 0.000 1.017 340 V HN 0.985 nan 8.190 nan 0.000 0.428 341 G N 2.308 111.166 108.800 0.097 0.000 2.788 341 G HA2 0.213 4.210 3.960 0.063 0.000 0.686 341 G HA3 0.213 4.210 3.960 0.063 0.000 0.686 341 G C 0.656 175.606 174.900 0.084 0.000 1.147 341 G CA -0.073 45.083 45.100 0.093 0.000 0.755 341 G HN 1.443 nan 8.290 nan 0.000 0.634 342 G N 0.106 108.937 108.800 0.052 0.000 2.450 342 G HA2 0.019 4.017 3.960 0.063 0.000 0.220 342 G HA3 0.019 4.017 3.960 0.063 0.000 0.220 342 G C 1.993 176.938 174.900 0.074 0.000 1.130 342 G CA 1.976 47.090 45.100 0.023 0.000 0.760 342 G HN 1.390 nan 8.290 nan 0.000 0.557 343 S N 0.351 116.131 115.700 0.134 0.000 2.481 343 S HA -0.086 4.422 4.470 0.063 0.000 0.231 343 S C 2.473 177.165 174.600 0.153 0.000 0.996 343 S CA 1.462 59.786 58.200 0.207 0.000 0.942 343 S CB -0.255 63.148 63.200 0.338 0.000 0.768 343 S HN 0.707 nan 8.310 nan 0.000 0.520 344 T N 0.015 114.654 114.554 0.141 0.000 3.160 344 T HA 0.111 4.499 4.350 0.063 0.000 0.257 344 T C 1.419 176.142 174.700 0.038 0.000 1.147 344 T CA 0.218 62.390 62.100 0.120 0.000 1.064 344 T CB -0.228 68.751 68.868 0.184 0.000 0.949 344 T HN 0.281 nan 8.240 nan 0.000 0.526 345 R N 0.352 120.871 120.500 0.032 0.000 2.235 345 R HA 0.237 4.615 4.340 0.063 0.000 0.213 345 R C 0.451 176.739 176.300 -0.021 0.000 1.059 345 R CA 0.296 56.398 56.100 0.003 0.000 0.997 345 R CB -0.400 29.902 30.300 0.003 0.000 0.884 345 R HN 0.471 nan 8.270 nan 0.000 0.462 346 I N 2.669 123.218 120.570 -0.035 0.000 2.587 346 I HA -0.019 4.189 4.170 0.063 0.000 0.284 346 I C -1.495 174.545 176.117 -0.129 0.000 1.134 346 I CA -1.504 59.748 61.300 -0.079 0.000 1.410 346 I CB 0.957 38.847 38.000 -0.184 0.000 1.392 346 I HN -0.186 nan 8.210 nan 0.000 0.545 347 P HA -0.215 nan 4.420 nan 0.000 0.216 347 P C 1.495 178.725 177.300 -0.115 0.000 1.153 347 P CA 1.150 64.206 63.100 -0.075 0.000 0.858 347 P CB 0.199 31.880 31.700 -0.031 0.000 0.789 348 K N 0.037 120.344 120.400 -0.156 0.000 2.097 348 K HA -0.068 4.290 4.320 0.063 0.000 0.205 348 K C 1.921 178.361 176.600 -0.266 0.000 1.050 348 K CA 1.302 57.486 56.287 -0.172 0.000 0.938 348 K CB -1.159 31.269 32.500 -0.120 0.000 0.718 348 K HN 0.066 nan 8.250 nan 0.000 0.442 349 I N 0.616 120.926 120.570 -0.434 0.000 2.252 349 I HA -0.306 3.902 4.170 0.063 0.000 0.245 349 I C 2.350 178.318 176.117 -0.248 0.000 1.102 349 I CA 1.301 62.382 61.300 -0.364 0.000 1.385 349 I CB -0.308 37.464 38.000 -0.379 0.000 1.064 349 I HN 0.298 nan 8.210 nan 0.000 0.414 350 Q N 0.543 120.223 119.800 -0.199 0.000 2.096 350 Q HA -0.245 4.133 4.340 0.063 0.000 0.204 350 Q C 2.302 178.230 176.000 -0.120 0.000 0.982 350 Q CA 1.295 57.002 55.803 -0.160 0.000 0.850 350 Q CB -0.214 28.459 28.738 -0.107 0.000 0.901 350 Q HN 0.312 nan 8.270 nan 0.000 0.422 351 K N 1.352 121.694 120.400 -0.096 0.000 2.025 351 K HA -0.124 4.233 4.320 0.063 0.000 0.207 351 K C 2.020 178.597 176.600 -0.038 0.000 1.049 351 K CA 1.034 57.289 56.287 -0.054 0.000 0.933 351 K CB -0.293 32.182 32.500 -0.042 0.000 0.714 351 K HN 0.210 nan 8.250 nan 0.000 0.438 352 L N 0.855 122.044 121.223 -0.057 0.000 2.042 352 L HA -0.230 4.148 4.340 0.063 0.000 0.210 352 L C 2.606 179.478 176.870 0.004 0.000 1.076 352 L CA 0.764 55.592 54.840 -0.020 0.000 0.749 352 L CB -0.436 41.602 42.059 -0.034 0.000 0.893 352 L HN 0.159 nan 8.230 nan 0.000 0.432 353 L N -0.390 120.786 121.223 -0.078 0.000 2.044 353 L HA -0.219 4.159 4.340 0.063 0.000 0.205 353 L C 2.570 179.537 176.870 0.162 0.000 1.075 353 L CA 1.708 56.524 54.840 -0.040 0.000 0.747 353 L CB -0.573 41.272 42.059 -0.357 0.000 0.903 353 L HN 0.257 nan 8.230 nan 0.000 0.435 354 Q N -0.894 118.945 119.800 0.064 0.000 2.084 354 Q HA -0.232 4.146 4.340 0.063 0.000 0.202 354 Q C 1.691 177.761 176.000 0.116 0.000 0.978 354 Q CA 2.028 57.890 55.803 0.097 0.000 0.844 354 Q CB -0.021 28.728 28.738 0.019 0.000 0.898 354 Q HN 0.511 nan 8.270 nan 0.000 0.426 355 D N -0.237 120.209 120.400 0.077 0.000 2.117 355 D HA -0.157 4.521 4.640 0.063 0.000 0.197 355 D C 1.449 177.780 176.300 0.051 0.000 0.987 355 D CA 0.839 54.870 54.000 0.052 0.000 0.829 355 D CB -0.354 40.468 40.800 0.037 0.000 0.961 355 D HN 0.291 nan 8.370 nan 0.000 0.460 356 F N 0.261 120.174 119.950 -0.061 0.000 2.126 356 F HA -0.158 4.408 4.527 0.065 0.000 0.299 356 F C 1.385 177.019 175.800 -0.276 0.000 1.096 356 F CA 1.112 59.006 58.000 -0.177 0.000 1.255 356 F CB -0.180 38.682 39.000 -0.231 0.000 0.997 356 F HN -0.168 nan 8.300 nan 0.000 0.479 357 F N 1.659 121.648 119.950 0.066 0.000 2.696 357 F HA 0.189 4.753 4.527 0.062 0.000 0.296 357 F C 0.690 176.452 175.800 -0.064 0.000 1.181 357 F CA -0.139 57.848 58.000 -0.021 0.000 1.411 357 F CB -1.060 37.981 39.000 0.069 0.000 1.014 357 F HN -0.004 nan 8.300 nan 0.000 0.512 358 N N 0.710 119.413 118.700 0.005 0.000 2.735 358 N HA -0.211 4.567 4.740 0.063 0.000 0.248 358 N C 1.316 176.840 175.510 0.023 0.000 1.083 358 N CA 1.073 54.115 53.050 -0.013 0.000 0.703 358 N CB -1.334 37.128 38.487 -0.041 0.000 1.005 358 N HN 0.630 nan 8.380 nan 0.000 0.550 359 G N -0.665 108.161 108.800 0.044 0.000 2.175 359 G HA2 -0.368 3.630 3.960 0.063 0.000 0.244 359 G HA3 -0.368 3.630 3.960 0.063 0.000 0.244 359 G C 0.041 174.959 174.900 0.029 0.000 0.982 359 G CA 0.645 45.762 45.100 0.029 0.000 0.641 359 G HN 0.664 nan 8.290 nan 0.000 0.527 360 K N 1.438 121.870 120.400 0.053 0.000 2.451 360 K HA 0.264 4.622 4.320 0.063 0.000 0.280 360 K C 0.547 177.139 176.600 -0.014 0.000 1.020 360 K CA -0.012 56.286 56.287 0.019 0.000 1.008 360 K CB 0.190 32.703 32.500 0.023 0.000 0.917 360 K HN 0.463 nan 8.250 nan 0.000 0.478 361 E N 3.601 123.781 120.200 -0.034 0.000 2.392 361 E HA 0.027 4.415 4.350 0.063 0.000 0.264 361 E C -0.381 176.167 176.600 -0.086 0.000 1.024 361 E CA -0.110 56.262 56.400 -0.048 0.000 0.903 361 E CB 0.660 30.337 29.700 -0.039 0.000 0.963 361 E HN 0.414 nan 8.360 nan 0.000 0.432 362 L N 2.807 123.975 121.223 -0.091 0.000 2.357 362 L HA 0.248 4.626 4.340 0.063 0.000 0.273 362 L C 0.465 177.254 176.870 -0.136 0.000 1.080 362 L CA -0.782 53.979 54.840 -0.132 0.000 0.803 362 L CB 0.593 42.581 42.059 -0.119 0.000 1.174 362 L HN 0.390 nan 8.230 nan 0.000 0.443 363 N N 3.338 121.906 118.700 -0.220 0.000 2.401 363 N HA 0.087 4.865 4.740 0.063 0.000 0.255 363 N C 0.054 175.459 175.510 -0.176 0.000 1.110 363 N CA 0.029 52.898 53.050 -0.301 0.000 0.949 363 N CB 0.894 38.921 38.487 -0.766 0.000 1.110 363 N HN 0.628 nan 8.380 nan 0.000 0.490 364 K N -1.069 119.338 120.400 0.011 0.000 2.684 364 K HA 0.091 4.449 4.320 0.063 0.000 0.189 364 K C 0.673 177.343 176.600 0.117 0.000 1.154 364 K CA -0.313 56.025 56.287 0.084 0.000 1.109 364 K CB -0.112 32.398 32.500 0.017 0.000 0.826 364 K HN 0.228 nan 8.250 nan 0.000 0.501 365 S N 0.534 116.339 115.700 0.175 0.000 2.453 365 S HA 0.103 4.611 4.470 0.063 0.000 0.231 365 S C 0.907 175.502 174.600 -0.009 0.000 1.005 365 S CA -0.051 58.198 58.200 0.081 0.000 0.949 365 S CB -0.527 62.726 63.200 0.088 0.000 0.774 365 S HN 0.334 nan 8.310 nan 0.000 0.510 366 I N 3.110 123.648 120.570 -0.054 0.000 2.342 366 I HA 0.195 4.402 4.170 0.063 0.000 0.291 366 I C -0.471 175.609 176.117 -0.061 0.000 1.010 366 I CA -0.790 60.375 61.300 -0.225 0.000 1.308 366 I CB 0.544 38.157 38.000 -0.645 0.000 1.400 366 I HN 0.037 nan 8.210 nan 0.000 0.488 367 N N 8.655 127.329 118.700 -0.044 0.000 2.236 367 N HA -0.067 4.710 4.740 0.063 0.000 0.274 367 N C -1.730 173.783 175.510 0.004 0.000 1.339 367 N CA -0.617 52.427 53.050 -0.009 0.000 0.845 367 N CB 0.390 38.873 38.487 -0.006 0.000 1.091 367 N HN 0.356 nan 8.380 nan 0.000 0.489 368 P HA -0.118 nan 4.420 nan 0.000 0.218 368 P C 0.625 177.948 177.300 0.038 0.000 1.149 368 P CA 1.075 64.206 63.100 0.051 0.000 0.817 368 P CB 0.208 31.947 31.700 0.065 0.000 0.785 369 D N -0.849 119.557 120.400 0.011 0.000 2.363 369 D HA -0.114 4.563 4.640 0.063 0.000 0.226 369 D C 1.131 177.432 176.300 0.001 0.000 1.020 369 D CA 0.791 54.787 54.000 -0.007 0.000 0.892 369 D CB -0.715 40.046 40.800 -0.064 0.000 0.900 369 D HN 0.274 nan 8.370 nan 0.000 0.531 370 E N -0.358 119.850 120.200 0.013 0.000 2.490 370 E HA 0.301 4.688 4.350 0.063 0.000 0.209 370 E C 1.807 178.445 176.600 0.064 0.000 0.971 370 E CA 0.244 56.667 56.400 0.037 0.000 0.988 370 E CB 0.508 30.236 29.700 0.048 0.000 1.029 370 E HN 0.274 nan 8.360 nan 0.000 0.496 371 A N 1.111 123.948 122.820 0.029 0.000 1.933 371 A HA -0.123 4.235 4.320 0.063 0.000 0.218 371 A C 2.370 179.986 177.584 0.053 0.000 1.175 371 A CA 1.024 53.062 52.037 0.001 0.000 0.628 371 A CB -0.485 18.530 19.000 0.025 0.000 0.814 371 A HN 0.099 nan 8.150 nan 0.000 0.444 372 V N -0.220 119.721 119.914 0.045 0.000 2.307 372 V HA -0.227 3.931 4.120 0.063 0.000 0.245 372 V C 3.065 179.182 176.094 0.038 0.000 1.045 372 V CA 1.919 64.235 62.300 0.026 0.000 1.024 372 V CB -1.213 30.610 31.823 -0.000 0.000 0.651 372 V HN 0.603 nan 8.190 nan 0.000 0.449 373 A N -1.096 121.753 122.820 0.048 0.000 1.933 373 A HA -0.274 4.084 4.320 0.063 0.000 0.218 373 A C 2.154 179.784 177.584 0.076 0.000 1.175 373 A CA 2.069 54.130 52.037 0.041 0.000 0.628 373 A CB -0.778 18.238 19.000 0.026 0.000 0.814 373 A HN 0.622 nan 8.150 nan 0.000 0.444 374 Y N 0.729 121.012 120.300 -0.030 0.000 2.097 374 Y HA -0.115 4.471 4.550 0.061 0.000 0.282 374 Y C 2.532 178.420 175.900 -0.021 0.000 1.152 374 Y CA 1.651 59.736 58.100 -0.024 0.000 1.136 374 Y CB -0.830 37.599 38.460 -0.051 0.000 0.975 374 Y HN 0.233 nan 8.280 nan 0.000 0.498 375 G N -0.659 108.289 108.800 0.248 0.000 2.408 375 G HA2 -0.208 3.790 3.960 0.063 0.000 0.217 375 G HA3 -0.208 3.790 3.960 0.063 0.000 0.217 375 G C 1.815 176.731 174.900 0.027 0.000 1.150 375 G CA 0.862 46.038 45.100 0.127 0.000 0.776 375 G HN 0.605 nan 8.290 nan 0.000 0.542 376 A N 1.180 124.006 122.820 0.010 0.000 1.933 376 A HA 0.260 4.618 4.320 0.063 0.000 0.218 376 A C 2.790 180.358 177.584 -0.027 0.000 1.175 376 A CA 2.200 54.224 52.037 -0.022 0.000 0.628 376 A CB -0.696 18.291 19.000 -0.022 0.000 0.814 376 A HN 0.726 nan 8.150 nan 0.000 0.444 377 A N -0.597 122.211 122.820 -0.020 0.000 1.898 377 A HA 0.042 4.400 4.320 0.063 0.000 0.216 377 A C 2.222 179.774 177.584 -0.053 0.000 1.181 377 A CA 1.651 53.674 52.037 -0.024 0.000 0.620 377 A CB -0.891 18.087 19.000 -0.037 0.000 0.819 377 A HN 0.362 nan 8.150 nan 0.000 0.442 378 V N 0.001 119.861 119.914 -0.089 0.000 2.255 378 V HA -0.311 3.846 4.120 0.063 0.000 0.247 378 V C 2.779 178.735 176.094 -0.229 0.000 1.051 378 V CA 2.454 64.609 62.300 -0.243 0.000 1.018 378 V CB -0.801 30.951 31.823 -0.118 0.000 0.641 378 V HN 0.713 nan 8.190 nan 0.000 0.445 379 Q N 0.563 120.294 119.800 -0.116 0.000 2.096 379 Q HA -0.169 4.209 4.340 0.063 0.000 0.204 379 Q C 2.097 178.045 176.000 -0.086 0.000 0.982 379 Q CA 2.339 58.089 55.803 -0.089 0.000 0.850 379 Q CB -0.669 28.031 28.738 -0.063 0.000 0.901 379 Q HN 0.602 nan 8.270 nan 0.000 0.422 380 A N 0.175 122.951 122.820 -0.072 0.000 1.902 380 A HA -0.032 4.325 4.320 0.063 0.000 0.217 380 A C 2.296 179.846 177.584 -0.056 0.000 1.181 380 A CA 1.910 53.919 52.037 -0.046 0.000 0.623 380 A CB -1.179 17.808 19.000 -0.021 0.000 0.818 380 A HN 0.530 nan 8.150 nan 0.000 0.443 381 A N -0.089 122.671 122.820 -0.100 0.000 1.902 381 A HA -0.070 4.288 4.320 0.063 0.000 0.217 381 A C 2.108 179.612 177.584 -0.133 0.000 1.181 381 A CA 1.484 53.455 52.037 -0.110 0.000 0.623 381 A CB -0.604 18.262 19.000 -0.225 0.000 0.818 381 A HN 0.498 nan 8.150 nan 0.000 0.443 382 I N -0.339 120.127 120.570 -0.174 0.000 2.226 382 I HA -0.258 3.950 4.170 0.063 0.000 0.245 382 I C 2.158 178.236 176.117 -0.066 0.000 1.100 382 I CA 1.194 62.421 61.300 -0.122 0.000 1.374 382 I CB -0.265 37.668 38.000 -0.112 0.000 1.057 382 I HN 0.274 nan 8.210 nan 0.000 0.413 383 L N 0.266 121.457 121.223 -0.053 0.000 2.376 383 L HA 0.049 4.427 4.340 0.063 0.000 0.219 383 L C 0.885 177.741 176.870 -0.023 0.000 1.133 383 L CA 0.159 54.980 54.840 -0.030 0.000 0.816 383 L CB -0.271 41.774 42.059 -0.023 0.000 0.933 383 L HN 0.180 nan 8.230 nan 0.000 0.449 384 I N 0.000 120.555 120.570 -0.026 0.000 2.984 384 I HA 0.000 4.208 4.170 0.063 0.000 0.288 384 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 384 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494