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 2yrx_1_A DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSHXMN VLVIGRGGRE HAIAWKAAQS PLVGKLYVAP GNPGIADVAE DATA SEQUENCE LVHIDELDIE ALVQFAKQQA IDLTIVGPEA PLASGIVDRF MAEGLRIFGP DATA SEQUENCE SQRAALIEGS KAFAKELMKK YGIPTADHAA FTSYEEAKAY IEQKGAPIVI DATA SEQUENCE KADGXXXXKG VTVAQTVEEA LAAAKAALVD GQFGTAGSQV VIEEYLEGEE DATA SEQUENCE FSFMAFVNGE KVYPLAIAQD HKRAYDGDEG PNTGGMGAYS PVPQISDEMM DATA SEQUENCE DAALEAILRP AAKALAAEGR PFLGVLYAGL MATANGPKVI EFNARFGDPE DATA SEQUENCE AQVVLPRLKT DLVEAVLAVM DGKELELEWT DEAVLGVVLA AKGYPGAYER DATA SEQUENCE GAEIRGLDRI SPDALLFHAG TKREGGAWYT NGGRVLLLAA KGETLAKAKE DATA SEQUENCE KAYEQLAAID CDGLFYRRDI GRRAI 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.500 175.510 -0.017 0.000 1.280 -7 N CA 0.000 53.051 53.050 0.002 0.000 0.885 -7 N CB 0.000 38.493 38.487 0.010 0.000 1.341 -6 L N 0.854 122.054 121.223 -0.037 0.000 2.399 -6 L HA 0.458 4.806 4.340 0.013 0.000 0.265 -6 L C -0.696 176.046 176.870 -0.212 0.000 1.089 -6 L CA -0.777 53.973 54.840 -0.149 0.000 0.802 -6 L CB 0.714 42.671 42.059 -0.170 0.000 1.180 -6 L HN 0.161 nan 8.230 nan 0.000 0.454 -5 Y N 1.460 121.450 120.300 -0.516 0.000 2.393 -5 Y HA 0.648 5.206 4.550 0.013 0.000 0.341 -5 Y C -1.331 174.119 175.900 -0.750 0.000 0.988 -5 Y CA -0.820 57.025 58.100 -0.426 0.000 1.078 -5 Y CB 1.312 39.627 38.460 -0.242 0.000 1.203 -5 Y HN 0.266 nan 8.280 nan 0.000 0.453 -4 F N 1.993 121.252 119.950 -1.152 0.000 2.631 -4 F HA 0.366 4.900 4.527 0.013 0.000 0.308 -4 F C -0.766 174.469 175.800 -0.942 0.000 1.097 -4 F CA -1.198 56.309 58.000 -0.821 0.000 0.952 -4 F CB 1.731 40.507 39.000 -0.374 0.000 1.307 -4 F HN 0.397 nan 8.300 nan 0.000 0.450 -3 Q N 1.034 120.685 119.800 -0.249 0.000 2.330 -3 Q HA 0.376 4.724 4.340 0.013 0.000 0.279 -3 Q C 0.272 176.249 176.000 -0.038 0.000 1.024 -3 Q CA -0.130 55.623 55.803 -0.084 0.000 0.900 -3 Q CB 0.708 29.471 28.738 0.041 0.000 1.221 -3 Q HN 0.684 nan 8.270 nan 0.000 0.396 -2 S N 1.439 117.164 115.700 0.042 0.000 2.623 -2 S HA 0.525 5.003 4.470 0.013 0.000 0.278 -2 S C -0.405 174.305 174.600 0.183 0.000 1.148 -2 S CA -0.482 57.777 58.200 0.099 0.000 1.028 -2 S CB 0.265 63.578 63.200 0.189 0.000 1.145 -2 S HN 0.762 nan 8.310 nan 0.000 0.523 2 N N 0.825 119.565 118.700 0.067 0.000 2.425 2 N HA 0.660 5.408 4.740 0.013 0.000 0.268 2 N C -1.527 174.063 175.510 0.133 0.000 0.991 2 N CA -0.601 52.528 53.050 0.132 0.000 0.931 2 N CB 2.133 40.709 38.487 0.148 0.000 1.130 2 N HN 0.177 nan 8.380 nan 0.000 0.493 3 V N 2.820 122.835 119.914 0.170 0.000 2.680 3 V HA 0.461 4.589 4.120 0.013 0.000 0.309 3 V C -0.683 175.563 176.094 0.252 0.000 1.052 3 V CA -0.799 61.590 62.300 0.148 0.000 0.908 3 V CB 1.878 33.738 31.823 0.061 0.000 1.001 3 V HN 0.431 nan 8.190 nan 0.000 0.431 4 L N 5.556 126.909 121.223 0.217 0.000 2.356 4 L HA 0.785 5.133 4.340 0.013 0.000 0.277 4 L C -0.823 176.137 176.870 0.149 0.000 0.996 4 L CA -0.087 54.898 54.840 0.242 0.000 0.822 4 L CB 1.946 44.170 42.059 0.274 0.000 1.256 4 L HN 0.427 nan 8.230 nan 0.000 0.413 5 V N 6.031 126.021 119.914 0.127 0.000 2.459 5 V HA 0.511 4.639 4.120 0.013 0.000 0.295 5 V C -0.177 175.953 176.094 0.061 0.000 1.029 5 V CA -0.609 61.744 62.300 0.088 0.000 0.874 5 V CB 1.739 33.613 31.823 0.085 0.000 0.985 5 V HN 0.520 nan 8.190 nan 0.000 0.438 6 I N 4.274 124.867 120.570 0.039 0.000 2.321 6 I HA 0.848 5.026 4.170 0.013 0.000 0.291 6 I C 0.666 176.800 176.117 0.029 0.000 0.998 6 I CA 0.321 61.629 61.300 0.014 0.000 1.227 6 I CB 0.584 38.568 38.000 -0.028 0.000 1.368 6 I HN 0.870 nan 8.210 nan 0.000 0.466 7 G N 6.416 115.233 108.800 0.028 0.000 2.368 7 G HA2 0.205 4.173 3.960 0.013 0.000 0.302 7 G HA3 0.205 4.173 3.960 0.013 0.000 0.302 7 G C -0.303 174.622 174.900 0.041 0.000 1.329 7 G CA -0.477 44.647 45.100 0.040 0.000 0.935 7 G HN 0.723 nan 8.290 nan 0.000 0.590 8 R N -0.881 119.648 120.500 0.049 0.000 2.526 8 R HA 0.458 4.806 4.340 0.013 0.000 0.346 8 R C 0.797 177.136 176.300 0.064 0.000 0.926 8 R CA 0.561 56.693 56.100 0.054 0.000 1.147 8 R CB 0.559 30.893 30.300 0.056 0.000 1.629 8 R HN 1.140 nan 8.270 nan 0.000 0.516 9 G N -0.211 108.627 108.800 0.062 0.000 2.702 9 G HA2 0.422 4.390 3.960 0.013 0.000 0.254 9 G HA3 0.422 4.390 3.960 0.013 0.000 0.254 9 G C 0.658 175.608 174.900 0.083 0.000 1.380 9 G CA -0.324 44.814 45.100 0.063 0.000 1.042 9 G HN 0.075 nan 8.290 nan 0.000 0.557 10 G N -0.893 107.941 108.800 0.057 0.000 2.408 10 G HA2 -0.167 3.801 3.960 0.013 0.000 0.217 10 G HA3 -0.167 3.801 3.960 0.013 0.000 0.217 10 G C 1.692 176.532 174.900 -0.100 0.000 1.150 10 G CA 1.107 46.236 45.100 0.048 0.000 0.776 10 G HN 0.586 nan 8.290 nan 0.000 0.542 11 R N 0.487 120.933 120.500 -0.089 0.000 2.081 11 R HA -0.090 4.258 4.340 0.013 0.000 0.235 11 R C 2.266 178.499 176.300 -0.112 0.000 1.131 11 R CA 1.816 57.832 56.100 -0.140 0.000 0.960 11 R CB -0.211 30.072 30.300 -0.027 0.000 0.856 11 R HN 0.271 nan 8.270 nan 0.000 0.436 12 E N -0.710 119.488 120.200 -0.003 0.000 2.152 12 E HA -0.157 4.201 4.350 0.013 0.000 0.192 12 E C 1.708 178.367 176.600 0.097 0.000 0.983 12 E CA 1.380 57.805 56.400 0.041 0.000 0.818 12 E CB -0.315 29.422 29.700 0.061 0.000 0.758 12 E HN 0.585 nan 8.360 nan 0.000 0.467 13 H N -0.523 118.548 119.070 0.002 0.000 2.389 13 H HA -0.025 4.539 4.556 0.013 0.000 0.299 13 H C 1.901 177.284 175.328 0.091 0.000 1.081 13 H CA 0.965 57.077 56.048 0.106 0.000 1.345 13 H CB 0.191 30.087 29.762 0.223 0.000 1.393 13 H HN 0.234 nan 8.280 nan 0.000 0.520 14 A N 0.901 123.599 122.820 -0.203 0.000 1.898 14 A HA -0.104 4.223 4.320 0.013 0.000 0.216 14 A C 2.427 180.017 177.584 0.009 0.000 1.181 14 A CA 1.287 53.070 52.037 -0.423 0.000 0.620 14 A CB -0.599 17.832 19.000 -0.948 0.000 0.819 14 A HN 0.468 nan 8.150 nan 0.000 0.442 15 I N -0.265 120.263 120.570 -0.069 0.000 2.179 15 I HA -0.280 3.898 4.170 0.013 0.000 0.242 15 I C 3.002 179.158 176.117 0.065 0.000 1.088 15 I CA 1.087 62.364 61.300 -0.038 0.000 1.357 15 I CB -0.406 37.574 38.000 -0.034 0.000 1.051 15 I HN 0.364 nan 8.210 nan 0.000 0.409 16 A N 0.282 123.181 122.820 0.131 0.000 1.877 16 A HA -0.280 4.048 4.320 0.013 0.000 0.216 16 A C 2.115 179.819 177.584 0.201 0.000 1.186 16 A CA 1.698 53.824 52.037 0.148 0.000 0.620 16 A CB -1.262 17.834 19.000 0.159 0.000 0.822 16 A HN 0.677 nan 8.150 nan 0.000 0.443 17 W N 0.844 122.228 121.300 0.141 0.000 2.338 17 W HA -0.150 4.518 4.660 0.014 0.000 0.304 17 W C 1.948 178.508 176.519 0.069 0.000 1.212 17 W CA 2.059 59.494 57.345 0.148 0.000 1.264 17 W CB 0.013 29.627 29.460 0.257 0.000 1.142 17 W HN 0.084 nan 8.180 nan 0.000 0.512 18 K N 0.390 120.728 120.400 -0.103 0.000 2.057 18 K HA -0.055 4.273 4.320 0.013 0.000 0.206 18 K C 2.205 178.650 176.600 -0.257 0.000 1.050 18 K CA 1.546 57.614 56.287 -0.365 0.000 0.935 18 K CB -1.115 31.292 32.500 -0.155 0.000 0.715 18 K HN 0.256 nan 8.250 nan 0.000 0.439 19 A N 1.173 123.918 122.820 -0.124 0.000 1.902 19 A HA -0.088 4.240 4.320 0.013 0.000 0.217 19 A C 2.318 179.830 177.584 -0.120 0.000 1.181 19 A CA 1.985 53.960 52.037 -0.104 0.000 0.623 19 A CB -0.566 18.407 19.000 -0.045 0.000 0.818 19 A HN 0.296 nan 8.150 nan 0.000 0.443 20 A N -0.686 122.068 122.820 -0.109 0.000 2.076 20 A HA -0.184 4.143 4.320 0.013 0.000 0.220 20 A C 1.946 179.440 177.584 -0.150 0.000 1.160 20 A CA 1.551 53.526 52.037 -0.103 0.000 0.653 20 A CB -0.451 18.520 19.000 -0.048 0.000 0.801 20 A HN 0.697 nan 8.150 nan 0.000 0.455 21 Q N -0.330 119.333 119.800 -0.229 0.000 2.403 21 Q HA 0.114 4.462 4.340 0.013 0.000 0.203 21 Q C 0.629 176.522 176.000 -0.178 0.000 0.932 21 Q CA 0.172 55.837 55.803 -0.230 0.000 0.945 21 Q CB 0.162 28.689 28.738 -0.352 0.000 1.045 21 Q HN 0.487 nan 8.270 nan 0.000 0.511 22 S N 2.146 117.749 115.700 -0.162 0.000 2.531 22 S HA 0.104 4.582 4.470 0.013 0.000 0.279 22 S C -1.525 173.006 174.600 -0.114 0.000 1.305 22 S CA -1.498 56.622 58.200 -0.134 0.000 1.058 22 S CB 0.751 63.872 63.200 -0.132 0.000 0.899 22 S HN 0.070 nan 8.310 nan 0.000 0.493 23 P HA 0.006 nan 4.420 nan 0.000 0.237 23 P C 0.727 177.976 177.300 -0.085 0.000 1.178 23 P CA 0.404 63.454 63.100 -0.084 0.000 0.766 23 P CB 0.079 31.744 31.700 -0.057 0.000 0.876 24 L N -1.127 120.046 121.223 -0.084 0.000 2.509 24 L HA 0.073 4.421 4.340 0.013 0.000 0.222 24 L C 1.112 177.931 176.870 -0.085 0.000 1.123 24 L CA 0.500 55.296 54.840 -0.074 0.000 0.856 24 L CB -0.789 41.223 42.059 -0.079 0.000 0.985 24 L HN -0.255 nan 8.230 nan 0.000 0.456 25 V N 0.025 119.876 119.914 -0.105 0.000 2.432 25 V HA 0.492 4.620 4.120 0.013 0.000 0.275 25 V C 1.211 177.225 176.094 -0.134 0.000 1.043 25 V CA 0.209 62.451 62.300 -0.098 0.000 0.925 25 V CB 0.980 32.750 31.823 -0.089 0.000 0.985 25 V HN 0.295 nan 8.190 nan 0.000 0.466 26 G N 4.425 113.159 108.800 -0.109 0.000 2.645 26 G HA2 0.155 4.123 3.960 0.013 0.000 0.207 26 G HA3 0.155 4.123 3.960 0.013 0.000 0.207 26 G C 0.432 175.279 174.900 -0.089 0.000 1.145 26 G CA -0.027 44.991 45.100 -0.136 0.000 0.831 26 G HN 0.539 nan 8.290 nan 0.000 0.563 27 K N -0.160 120.209 120.400 -0.053 0.000 2.443 27 K HA 0.581 4.909 4.320 0.013 0.000 0.252 27 K C -2.053 174.475 176.600 -0.119 0.000 0.933 27 K CA -0.702 55.516 56.287 -0.114 0.000 0.792 27 K CB 2.856 35.322 32.500 -0.055 0.000 1.185 27 K HN 0.081 nan 8.250 nan 0.000 0.425 28 L N 3.457 124.531 121.223 -0.249 0.000 2.356 28 L HA 0.501 4.849 4.340 0.013 0.000 0.277 28 L C -1.833 174.888 176.870 -0.247 0.000 0.996 28 L CA -0.376 54.385 54.840 -0.132 0.000 0.822 28 L CB 0.891 42.908 42.059 -0.070 0.000 1.256 28 L HN 0.502 nan 8.230 nan 0.000 0.413 29 Y N 3.494 123.836 120.300 0.070 0.000 2.524 29 Y HA 0.790 5.348 4.550 0.013 0.000 0.344 29 Y C -0.477 175.440 175.900 0.029 0.000 1.012 29 Y CA -1.015 57.124 58.100 0.066 0.000 1.068 29 Y CB 2.312 40.874 38.460 0.169 0.000 1.249 29 Y HN 0.268 nan 8.280 nan 0.000 0.468 30 V N 1.848 121.845 119.914 0.137 0.000 2.577 30 V HA 0.812 4.940 4.120 0.013 0.000 0.303 30 V C -0.828 175.261 176.094 -0.009 0.000 1.042 30 V CA -0.953 61.382 62.300 0.059 0.000 0.872 30 V CB 1.553 33.396 31.823 0.033 0.000 0.998 30 V HN 0.862 nan 8.190 nan 0.000 0.423 31 A N 6.765 129.567 122.820 -0.031 0.000 2.311 31 A HA 0.854 5.181 4.320 0.013 0.000 0.306 31 A C -2.082 175.486 177.584 -0.026 0.000 1.189 31 A CA -1.512 50.477 52.037 -0.080 0.000 0.791 31 A CB 1.784 20.685 19.000 -0.165 0.000 1.172 31 A HN 0.590 nan 8.150 nan 0.000 0.481 32 P HA 0.180 nan 4.420 nan 0.000 0.257 32 P C 0.980 178.292 177.300 0.021 0.000 1.241 32 P CA 1.132 64.235 63.100 0.006 0.000 0.816 32 P CB 0.416 32.144 31.700 0.047 0.000 1.150 33 G N 1.616 110.429 108.800 0.021 0.000 2.641 33 G HA2 -0.218 3.750 3.960 0.013 0.000 0.254 33 G HA3 -0.218 3.750 3.960 0.013 0.000 0.254 33 G C -0.588 174.335 174.900 0.039 0.000 1.315 33 G CA 0.140 45.252 45.100 0.020 0.000 0.907 33 G HN 0.744 nan 8.290 nan 0.000 0.572 34 N N -2.320 116.394 118.700 0.023 0.000 3.020 34 N HA 0.634 5.382 4.740 0.013 0.000 0.248 34 N C -2.176 173.352 175.510 0.030 0.000 1.480 34 N CA -0.856 52.227 53.050 0.055 0.000 0.874 34 N CB 0.971 39.511 38.487 0.090 0.000 1.433 34 N HN 0.253 nan 8.380 nan 0.000 0.530 35 P HA -0.057 nan 4.420 nan 0.000 0.216 35 P C 1.261 178.578 177.300 0.027 0.000 1.150 35 P CA 2.377 65.536 63.100 0.099 0.000 0.843 35 P CB -0.132 31.697 31.700 0.215 0.000 0.787 36 G N -0.631 108.048 108.800 -0.201 0.000 2.408 36 G HA2 -0.194 3.774 3.960 0.013 0.000 0.217 36 G HA3 -0.194 3.774 3.960 0.013 0.000 0.217 36 G C 1.461 176.025 174.900 -0.561 0.000 1.150 36 G CA 0.369 45.033 45.100 -0.726 0.000 0.776 36 G HN 0.244 nan 8.290 nan 0.000 0.542 37 I N 1.497 121.755 120.570 -0.520 0.000 2.493 37 I HA -0.108 4.070 4.170 0.013 0.000 0.254 37 I C 3.115 179.112 176.117 -0.201 0.000 1.160 37 I CA 0.671 61.677 61.300 -0.491 0.000 1.445 37 I CB -0.070 37.777 38.000 -0.256 0.000 1.086 37 I HN 0.215 nan 8.210 nan 0.000 0.433 38 A N 0.352 123.098 122.820 -0.123 0.000 2.131 38 A HA -0.212 4.115 4.320 0.013 0.000 0.220 38 A C 1.776 179.341 177.584 -0.033 0.000 1.158 38 A CA 1.638 53.643 52.037 -0.054 0.000 0.665 38 A CB -0.480 18.507 19.000 -0.023 0.000 0.795 38 A HN 0.360 nan 8.150 nan 0.000 0.460 39 D N -0.700 119.679 120.400 -0.035 0.000 2.312 39 D HA -0.043 4.605 4.640 0.013 0.000 0.211 39 D C 1.634 177.964 176.300 0.050 0.000 0.964 39 D CA 1.648 55.660 54.000 0.019 0.000 0.877 39 D CB 0.251 41.078 40.800 0.044 0.000 0.924 39 D HN 0.558 nan 8.370 nan 0.000 0.515 40 V N -3.863 116.081 119.914 0.050 0.000 3.398 40 V HA 0.718 4.846 4.120 0.013 0.000 0.298 40 V C 0.239 176.350 176.094 0.029 0.000 1.496 40 V CA 0.036 62.388 62.300 0.086 0.000 1.044 40 V CB 0.353 32.307 31.823 0.218 0.000 0.880 40 V HN 0.035 nan 8.190 nan 0.000 0.443 41 A N 0.059 122.872 122.820 -0.011 0.000 2.601 41 A HA 0.682 5.010 4.320 0.013 0.000 0.291 41 A C -1.016 176.526 177.584 -0.070 0.000 1.075 41 A CA -0.412 51.594 52.037 -0.051 0.000 0.671 41 A CB 1.323 20.310 19.000 -0.021 0.000 1.277 41 A HN 0.366 nan 8.150 nan 0.000 0.417 42 E N 1.001 121.127 120.200 -0.123 0.000 2.259 42 E HA 0.508 4.866 4.350 0.013 0.000 0.281 42 E C -0.968 175.618 176.600 -0.024 0.000 1.027 42 E CA -0.414 55.933 56.400 -0.089 0.000 0.838 42 E CB 0.487 30.094 29.700 -0.154 0.000 1.066 42 E HN 0.524 nan 8.360 nan 0.000 0.401 43 L N 4.105 125.294 121.223 -0.057 0.000 2.349 43 L HA 0.294 4.642 4.340 0.013 0.000 0.275 43 L C -0.488 176.219 176.870 -0.272 0.000 1.115 43 L CA -0.839 53.930 54.840 -0.118 0.000 0.820 43 L CB 1.277 43.276 42.059 -0.099 0.000 1.135 43 L HN 0.396 nan 8.230 nan 0.000 0.445 44 V N 2.554 122.293 119.914 -0.290 0.000 2.350 44 V HA 0.175 4.302 4.120 0.013 0.000 0.285 44 V C 0.012 175.888 176.094 -0.363 0.000 1.014 44 V CA -0.734 61.307 62.300 -0.431 0.000 0.831 44 V CB 1.031 32.478 31.823 -0.627 0.000 1.000 44 V HN 0.569 nan 8.190 nan 0.000 0.433 45 H N 6.003 125.013 119.070 -0.101 0.000 3.220 45 H HA 0.405 4.969 4.556 0.013 0.000 0.225 45 H C -0.271 175.012 175.328 -0.075 0.000 1.869 45 H CA 0.224 56.233 56.048 -0.065 0.000 1.428 45 H CB -0.294 29.450 29.762 -0.030 0.000 1.792 45 H HN 0.451 nan 8.280 nan 0.000 0.595 46 I N 0.884 121.441 120.570 -0.022 0.000 2.569 46 I HA 0.064 4.242 4.170 0.013 0.000 0.290 46 I C 0.148 176.258 176.117 -0.012 0.000 1.088 46 I CA -0.987 60.293 61.300 -0.032 0.000 1.047 46 I CB 2.558 40.496 38.000 -0.104 0.000 1.237 46 I HN 0.135 nan 8.210 nan 0.000 0.421 47 D N 3.477 123.883 120.400 0.010 0.000 2.399 47 D HA 0.047 4.695 4.640 0.013 0.000 0.241 47 D C 0.940 177.247 176.300 0.012 0.000 1.133 47 D CA 0.254 54.264 54.000 0.017 0.000 0.890 47 D CB 1.143 41.956 40.800 0.023 0.000 1.201 47 D HN 0.473 nan 8.370 nan 0.000 0.432 48 E N 1.390 121.598 120.200 0.013 0.000 2.204 48 E HA -0.093 4.265 4.350 0.013 0.000 0.195 48 E C 1.298 177.903 176.600 0.009 0.000 0.990 48 E CA 0.851 57.256 56.400 0.007 0.000 0.821 48 E CB -0.035 29.671 29.700 0.011 0.000 0.750 48 E HN 0.519 nan 8.360 nan 0.000 0.477 49 L N 0.415 121.648 121.223 0.016 0.000 2.567 49 L HA 0.072 4.420 4.340 0.013 0.000 0.225 49 L C 0.901 177.786 176.870 0.025 0.000 1.119 49 L CA -0.029 54.821 54.840 0.017 0.000 0.871 49 L CB 0.248 42.317 42.059 0.017 0.000 1.036 49 L HN -0.005 nan 8.230 nan 0.000 0.459 50 D N 1.125 121.543 120.400 0.029 0.000 2.801 50 D HA 0.015 4.663 4.640 0.013 0.000 0.232 50 D C 1.476 177.810 176.300 0.057 0.000 1.128 50 D CA 0.001 54.023 54.000 0.036 0.000 1.003 50 D CB 0.335 41.154 40.800 0.031 0.000 1.110 50 D HN 0.002 nan 8.370 nan 0.000 0.477 51 I N 1.028 121.636 120.570 0.065 0.000 2.194 51 I HA -0.245 3.933 4.170 0.013 0.000 0.246 51 I C 2.089 178.280 176.117 0.123 0.000 1.093 51 I CA 1.052 62.418 61.300 0.109 0.000 1.355 51 I CB -0.837 37.218 38.000 0.092 0.000 1.046 51 I HN 0.227 nan 8.210 nan 0.000 0.413 52 E N 0.739 120.983 120.200 0.074 0.000 2.118 52 E HA -0.135 4.223 4.350 0.013 0.000 0.195 52 E C 2.309 178.941 176.600 0.055 0.000 0.992 52 E CA 1.533 57.964 56.400 0.052 0.000 0.804 52 E CB -0.325 29.394 29.700 0.032 0.000 0.741 52 E HN 0.488 nan 8.360 nan 0.000 0.458 53 A N 0.023 122.882 122.820 0.065 0.000 1.897 53 A HA -0.083 4.244 4.320 0.013 0.000 0.215 53 A C 2.202 179.856 177.584 0.117 0.000 1.181 53 A CA 0.936 53.017 52.037 0.072 0.000 0.620 53 A CB -0.558 18.475 19.000 0.055 0.000 0.821 53 A HN 0.238 nan 8.150 nan 0.000 0.443 54 L N -0.389 120.922 121.223 0.148 0.000 2.083 54 L HA -0.162 4.186 4.340 0.013 0.000 0.209 54 L C 2.499 179.518 176.870 0.249 0.000 1.083 54 L CA 0.981 55.971 54.840 0.250 0.000 0.752 54 L CB -0.604 41.636 42.059 0.301 0.000 0.899 54 L HN 0.242 nan 8.230 nan 0.000 0.433 55 V N -0.738 119.235 119.914 0.099 0.000 2.261 55 V HA -0.268 3.859 4.120 0.013 0.000 0.246 55 V C 2.591 178.579 176.094 -0.176 0.000 1.047 55 V CA 1.511 63.657 62.300 -0.257 0.000 1.015 55 V CB -0.547 31.162 31.823 -0.190 0.000 0.642 55 V HN 0.454 nan 8.190 nan 0.000 0.446 56 Q N -0.729 119.041 119.800 -0.049 0.000 2.061 56 Q HA -0.214 4.134 4.340 0.013 0.000 0.204 56 Q C 2.109 178.091 176.000 -0.030 0.000 0.984 56 Q CA 2.038 57.817 55.803 -0.040 0.000 0.846 56 Q CB -0.774 27.966 28.738 0.004 0.000 0.902 56 Q HN 0.672 nan 8.270 nan 0.000 0.421 57 F N 1.313 121.211 119.950 -0.086 0.000 2.095 57 F HA -0.210 4.325 4.527 0.013 0.000 0.298 57 F C 2.171 177.888 175.800 -0.139 0.000 1.104 57 F CA 1.626 59.565 58.000 -0.102 0.000 1.232 57 F CB -0.379 38.572 39.000 -0.082 0.000 0.987 57 F HN 0.063 nan 8.300 nan 0.000 0.475 58 A N 0.325 123.103 122.820 -0.070 0.000 1.908 58 A HA -0.216 4.112 4.320 0.013 0.000 0.218 58 A C 2.234 179.651 177.584 -0.277 0.000 1.181 58 A CA 2.001 53.934 52.037 -0.174 0.000 0.627 58 A CB -0.672 18.265 19.000 -0.104 0.000 0.818 58 A HN 0.515 nan 8.150 nan 0.000 0.445 59 K N -0.774 119.470 120.400 -0.259 0.000 2.062 59 K HA -0.096 4.232 4.320 0.013 0.000 0.205 59 K C 2.350 178.819 176.600 -0.219 0.000 1.051 59 K CA 1.191 57.349 56.287 -0.215 0.000 0.941 59 K CB -0.193 32.199 32.500 -0.181 0.000 0.719 59 K HN 0.462 nan 8.250 nan 0.000 0.440 60 Q N 0.632 120.277 119.800 -0.258 0.000 2.061 60 Q HA -0.149 4.198 4.340 0.013 0.000 0.204 60 Q C 1.702 177.509 176.000 -0.322 0.000 0.984 60 Q CA 1.298 56.946 55.803 -0.258 0.000 0.846 60 Q CB 0.054 28.639 28.738 -0.254 0.000 0.902 60 Q HN 0.332 nan 8.270 nan 0.000 0.421 61 Q N -0.912 118.568 119.800 -0.533 0.000 2.280 61 Q HA 0.229 4.576 4.340 0.013 0.000 0.202 61 Q C 0.161 175.987 176.000 -0.290 0.000 0.903 61 Q CA 0.337 55.839 55.803 -0.503 0.000 0.948 61 Q CB 0.490 28.644 28.738 -0.972 0.000 1.058 61 Q HN 0.361 nan 8.270 nan 0.000 0.493 62 A N 1.255 123.938 122.820 -0.228 0.000 2.560 62 A HA -0.182 4.146 4.320 0.013 0.000 0.299 62 A C 0.150 177.682 177.584 -0.087 0.000 1.484 62 A CA 0.159 52.119 52.037 -0.129 0.000 0.749 62 A CB -1.885 17.068 19.000 -0.079 0.000 1.072 62 A HN 0.296 nan 8.150 nan 0.000 0.426 63 I N 1.224 121.732 120.570 -0.104 0.000 2.517 63 I HA 0.039 4.217 4.170 0.013 0.000 0.285 63 I C 1.184 177.312 176.117 0.018 0.000 1.106 63 I CA 0.186 61.479 61.300 -0.012 0.000 1.402 63 I CB 0.374 38.396 38.000 0.037 0.000 1.399 63 I HN 0.447 nan 8.210 nan 0.000 0.535 64 D N 5.025 125.443 120.400 0.030 0.000 2.249 64 D HA 0.033 4.681 4.640 0.013 0.000 0.205 64 D C 0.364 176.675 176.300 0.019 0.000 0.962 64 D CA 0.951 54.961 54.000 0.016 0.000 0.860 64 D CB 0.731 41.535 40.800 0.007 0.000 0.955 64 D HN 0.257 nan 8.370 nan 0.000 0.505 65 L N 0.068 121.315 121.223 0.040 0.000 2.526 65 L HA 0.314 4.662 4.340 0.013 0.000 0.263 65 L C -1.437 175.484 176.870 0.085 0.000 0.943 65 L CA -0.170 54.690 54.840 0.035 0.000 0.859 65 L CB 2.524 44.557 42.059 -0.042 0.000 1.313 65 L HN -0.349 nan 8.230 nan 0.000 0.406 66 T N 5.961 120.579 114.554 0.106 0.000 2.824 66 T HA 0.677 5.035 4.350 0.013 0.000 0.282 66 T C -0.471 174.262 174.700 0.055 0.000 0.993 66 T CA -0.153 62.005 62.100 0.097 0.000 0.967 66 T CB 1.021 69.954 68.868 0.108 0.000 0.960 66 T HN 0.436 nan 8.240 nan 0.000 0.441 67 I N 3.018 123.629 120.570 0.069 0.000 2.406 67 I HA 0.419 4.597 4.170 0.013 0.000 0.290 67 I C -0.396 175.766 176.117 0.074 0.000 0.999 67 I CA -1.133 60.240 61.300 0.122 0.000 1.124 67 I CB 1.854 39.953 38.000 0.165 0.000 1.289 67 I HN 0.253 nan 8.210 nan 0.000 0.441 68 V N 5.750 125.690 119.914 0.043 0.000 2.407 68 V HA 0.321 4.449 4.120 0.013 0.000 0.278 68 V C 1.039 177.186 176.094 0.087 0.000 1.037 68 V CA -0.094 62.209 62.300 0.005 0.000 0.900 68 V CB 1.120 32.891 31.823 -0.087 0.000 0.983 68 V HN 1.023 nan 8.190 nan 0.000 0.459 69 G N 6.143 114.999 108.800 0.094 0.000 2.508 69 G HA2 0.112 4.080 3.960 0.013 0.000 0.212 69 G HA3 0.112 4.080 3.960 0.013 0.000 0.212 69 G C -1.595 173.378 174.900 0.122 0.000 1.206 69 G CA 0.296 45.482 45.100 0.144 0.000 0.822 69 G HN 0.620 nan 8.290 nan 0.000 0.550 70 P HA 0.185 nan 4.420 nan 0.000 0.276 70 P C 0.093 177.420 177.300 0.044 0.000 1.244 70 P CA -0.267 62.873 63.100 0.067 0.000 0.801 70 P CB 2.091 33.823 31.700 0.052 0.000 1.006 71 E N 1.615 121.843 120.200 0.047 0.000 2.216 71 E HA -0.085 4.273 4.350 0.013 0.000 0.192 71 E C 1.807 178.410 176.600 0.006 0.000 0.988 71 E CA 0.887 57.303 56.400 0.026 0.000 0.834 71 E CB -0.371 29.352 29.700 0.040 0.000 0.772 71 E HN 0.467 nan 8.360 nan 0.000 0.479 72 A N 2.485 125.314 122.820 0.014 0.000 1.869 72 A HA -0.168 4.159 4.320 0.013 0.000 0.218 72 A C -0.153 177.425 177.584 -0.010 0.000 1.203 72 A CA 2.196 54.237 52.037 0.007 0.000 0.638 72 A CB -1.807 17.204 19.000 0.018 0.000 0.831 72 A HN 0.322 nan 8.150 nan 0.000 0.450 73 P HA -0.110 nan 4.420 nan 0.000 0.220 73 P C 1.533 178.796 177.300 -0.061 0.000 1.148 73 P CA 0.967 64.044 63.100 -0.037 0.000 0.803 73 P CB -0.199 31.471 31.700 -0.049 0.000 0.782 74 L N -0.224 120.958 121.223 -0.068 0.000 2.027 74 L HA -0.081 4.267 4.340 0.013 0.000 0.206 74 L C 2.766 179.589 176.870 -0.077 0.000 1.074 74 L CA 1.574 56.356 54.840 -0.096 0.000 0.745 74 L CB -1.365 40.631 42.059 -0.105 0.000 0.898 74 L HN -0.078 nan 8.230 nan 0.000 0.433 75 A N -0.900 121.889 122.820 -0.052 0.000 2.125 75 A HA -0.131 4.196 4.320 0.013 0.000 0.219 75 A C 2.316 179.875 177.584 -0.042 0.000 1.156 75 A CA 1.719 53.729 52.037 -0.046 0.000 0.671 75 A CB -0.372 18.612 19.000 -0.027 0.000 0.794 75 A HN 0.379 nan 8.150 nan 0.000 0.459 76 S N -1.692 113.986 115.700 -0.037 0.000 2.575 76 S HA 0.371 4.849 4.470 0.013 0.000 0.215 76 S C 1.249 175.832 174.600 -0.028 0.000 0.966 76 S CA 0.651 58.836 58.200 -0.026 0.000 0.911 76 S CB 0.159 63.351 63.200 -0.014 0.000 0.780 76 S HN 1.593 nan 8.310 nan 0.000 0.514 77 G N 1.653 110.426 108.800 -0.044 0.000 2.149 77 G HA2 -0.245 3.723 3.960 0.013 0.000 0.235 77 G HA3 -0.245 3.723 3.960 0.013 0.000 0.235 77 G C 0.622 175.508 174.900 -0.024 0.000 1.018 77 G CA 0.347 45.423 45.100 -0.041 0.000 0.728 77 G HN 0.518 nan 8.290 nan 0.000 0.508 78 I N -0.388 120.152 120.570 -0.050 0.000 2.286 78 I HA -0.167 4.011 4.170 0.013 0.000 0.248 78 I C 2.540 178.619 176.117 -0.063 0.000 1.115 78 I CA 2.008 63.275 61.300 -0.056 0.000 1.392 78 I CB -0.024 37.873 38.000 -0.172 0.000 1.065 78 I HN 0.192 nan 8.210 nan 0.000 0.418 79 V N 1.297 121.144 119.914 -0.112 0.000 2.295 79 V HA -0.329 3.799 4.120 0.013 0.000 0.246 79 V C 1.944 178.045 176.094 0.013 0.000 1.049 79 V CA 2.523 64.771 62.300 -0.087 0.000 1.024 79 V CB -0.962 30.774 31.823 -0.146 0.000 0.648 79 V HN 0.484 nan 8.190 nan 0.000 0.447 80 D N -0.404 119.992 120.400 -0.006 0.000 2.116 80 D HA -0.175 4.473 4.640 0.013 0.000 0.193 80 D C 2.442 178.776 176.300 0.057 0.000 0.998 80 D CA 1.123 55.129 54.000 0.011 0.000 0.836 80 D CB -0.194 40.600 40.800 -0.011 0.000 0.951 80 D HN 0.195 nan 8.370 nan 0.000 0.449 81 R N -0.172 120.385 120.500 0.095 0.000 2.081 81 R HA -0.082 4.266 4.340 0.013 0.000 0.235 81 R C 2.233 178.629 176.300 0.161 0.000 1.131 81 R CA 0.759 56.931 56.100 0.120 0.000 0.960 81 R CB -0.945 29.444 30.300 0.149 0.000 0.856 81 R HN 0.277 nan 8.270 nan 0.000 0.436 82 F N 1.086 121.025 119.950 -0.019 0.000 2.102 82 F HA -0.110 4.425 4.527 0.014 0.000 0.298 82 F C 2.551 178.341 175.800 -0.017 0.000 1.105 82 F CA 1.335 59.327 58.000 -0.014 0.000 1.239 82 F CB -0.547 38.447 39.000 -0.011 0.000 0.991 82 F HN -0.062 nan 8.300 nan 0.000 0.474 83 M N -0.787 118.910 119.600 0.162 0.000 2.159 83 M HA -0.182 4.306 4.480 0.013 0.000 0.263 83 M C 2.341 178.659 176.300 0.030 0.000 1.063 83 M CA 1.642 56.986 55.300 0.073 0.000 1.110 83 M CB -0.729 31.899 32.600 0.045 0.000 1.374 83 M HN 0.154 nan 8.290 nan 0.000 0.411 84 A N -0.156 122.678 122.820 0.024 0.000 2.067 84 A HA -0.089 4.239 4.320 0.013 0.000 0.219 84 A C 1.777 179.348 177.584 -0.021 0.000 1.158 84 A CA 1.191 53.229 52.037 0.001 0.000 0.661 84 A CB -0.265 18.736 19.000 0.002 0.000 0.801 84 A HN 0.365 nan 8.150 nan 0.000 0.452 85 E N -1.170 119.004 120.200 -0.042 0.000 2.474 85 E HA 0.211 4.569 4.350 0.013 0.000 0.195 85 E C 1.101 177.654 176.600 -0.079 0.000 1.039 85 E CA 0.556 56.905 56.400 -0.085 0.000 0.881 85 E CB -0.095 29.506 29.700 -0.165 0.000 0.970 85 E HN 0.725 nan 8.360 nan 0.000 0.486 86 G N 1.605 110.380 108.800 -0.041 0.000 2.143 86 G HA2 -0.291 3.677 3.960 0.013 0.000 0.248 86 G HA3 -0.291 3.677 3.960 0.013 0.000 0.248 86 G C 0.137 175.022 174.900 -0.025 0.000 0.991 86 G CA 0.192 45.276 45.100 -0.027 0.000 0.689 86 G HN 0.233 nan 8.290 nan 0.000 0.522 87 L N 0.896 122.102 121.223 -0.028 0.000 2.275 87 L HA 0.455 4.803 4.340 0.013 0.000 0.288 87 L C 1.192 178.144 176.870 0.135 0.000 1.046 87 L CA -0.942 53.902 54.840 0.007 0.000 0.805 87 L CB 0.908 42.871 42.059 -0.160 0.000 1.193 87 L HN 0.096 nan 8.230 nan 0.000 0.426 88 R N 4.394 124.958 120.500 0.106 0.000 2.401 88 R HA 0.435 4.783 4.340 0.013 0.000 0.299 88 R C -0.618 175.772 176.300 0.149 0.000 1.064 88 R CA -0.016 56.143 56.100 0.098 0.000 1.000 88 R CB 0.849 31.174 30.300 0.041 0.000 0.973 88 R HN 0.543 nan 8.270 nan 0.000 0.438 89 I N 2.788 123.429 120.570 0.119 0.000 2.692 89 I HA 0.244 4.422 4.170 0.013 0.000 0.293 89 I C -1.461 174.703 176.117 0.078 0.000 1.200 89 I CA -1.029 60.316 61.300 0.075 0.000 1.036 89 I CB 1.628 39.617 38.000 -0.018 0.000 1.258 89 I HN 0.461 nan 8.210 nan 0.000 0.421 90 F N 7.473 127.361 119.950 -0.104 0.000 2.335 90 F HA 0.806 5.340 4.527 0.013 0.000 0.365 90 F C 0.168 175.891 175.800 -0.128 0.000 1.122 90 F CA -0.275 57.653 58.000 -0.121 0.000 1.151 90 F CB 0.559 39.483 39.000 -0.128 0.000 1.282 90 F HN 0.491 nan 8.300 nan 0.000 0.513 91 G N 6.268 114.783 108.800 -0.476 0.000 2.355 91 G HA2 0.323 4.290 3.960 0.013 0.000 0.296 91 G HA3 0.323 4.290 3.960 0.013 0.000 0.296 91 G C -3.508 171.072 174.900 -0.534 0.000 1.507 91 G CA -1.052 43.741 45.100 -0.512 0.000 0.823 91 G HN 0.277 nan 8.290 nan 0.000 0.569 92 P HA 0.354 nan 4.420 nan 0.000 0.277 92 P C 0.571 177.632 177.300 -0.398 0.000 1.240 92 P CA -0.092 62.569 63.100 -0.731 0.000 0.798 92 P CB 1.593 32.575 31.700 -1.195 0.000 0.979 93 S N 0.729 116.244 115.700 -0.309 0.000 2.600 93 S HA -0.001 4.477 4.470 0.013 0.000 0.265 93 S C 1.511 176.009 174.600 -0.170 0.000 1.325 93 S CA -0.237 57.850 58.200 -0.188 0.000 1.002 93 S CB 0.404 63.522 63.200 -0.137 0.000 0.921 93 S HN 0.612 nan 8.310 nan 0.000 0.554 94 Q N 0.892 120.618 119.800 -0.124 0.000 2.112 94 Q HA -0.200 4.147 4.340 0.013 0.000 0.206 94 Q C 2.286 178.211 176.000 -0.125 0.000 0.987 94 Q CA 1.642 57.378 55.803 -0.111 0.000 0.858 94 Q CB -0.133 28.553 28.738 -0.086 0.000 0.905 94 Q HN 0.778 nan 8.270 nan 0.000 0.420 95 R N -0.553 119.873 120.500 -0.123 0.000 2.096 95 R HA -0.116 4.231 4.340 0.013 0.000 0.235 95 R C 2.218 178.439 176.300 -0.132 0.000 1.127 95 R CA 1.218 57.233 56.100 -0.142 0.000 0.968 95 R CB -0.245 29.992 30.300 -0.106 0.000 0.861 95 R HN 0.301 nan 8.270 nan 0.000 0.440 96 A N 0.711 123.474 122.820 -0.095 0.000 1.970 96 A HA 0.085 4.413 4.320 0.013 0.000 0.216 96 A C 2.183 179.797 177.584 0.050 0.000 1.170 96 A CA 1.086 53.120 52.037 -0.005 0.000 0.645 96 A CB -0.247 18.708 19.000 -0.076 0.000 0.816 96 A HN 0.347 nan 8.150 nan 0.000 0.447 97 A N -0.571 122.212 122.820 -0.061 0.000 2.172 97 A HA 0.081 4.409 4.320 0.013 0.000 0.216 97 A C 1.878 179.471 177.584 0.014 0.000 1.154 97 A CA 1.243 53.273 52.037 -0.012 0.000 0.701 97 A CB -0.497 18.453 19.000 -0.082 0.000 0.789 97 A HN 0.540 nan 8.150 nan 0.000 0.465 98 L N -0.611 120.581 121.223 -0.052 0.000 2.265 98 L HA -0.098 4.250 4.340 0.013 0.000 0.215 98 L C 1.961 178.905 176.870 0.123 0.000 1.117 98 L CA 1.363 56.143 54.840 -0.101 0.000 0.782 98 L CB -0.488 41.297 42.059 -0.456 0.000 0.914 98 L HN 0.391 nan 8.230 nan 0.000 0.441 99 I N -0.474 120.231 120.570 0.225 0.000 2.399 99 I HA -0.301 3.877 4.170 0.013 0.000 0.254 99 I C 2.351 178.569 176.117 0.168 0.000 1.146 99 I CA 1.779 63.225 61.300 0.243 0.000 1.412 99 I CB -0.227 37.780 38.000 0.010 0.000 1.076 99 I HN 0.545 nan 8.210 nan 0.000 0.432 100 E N -0.820 119.456 120.200 0.127 0.000 2.206 100 E HA 0.015 4.373 4.350 0.013 0.000 0.195 100 E C 2.276 178.913 176.600 0.061 0.000 0.935 100 E CA 0.611 57.064 56.400 0.088 0.000 0.875 100 E CB -0.327 29.414 29.700 0.068 0.000 0.841 100 E HN 0.461 nan 8.360 nan 0.000 0.477 101 G N 0.659 109.488 108.800 0.048 0.000 2.469 101 G HA2 -0.219 3.749 3.960 0.013 0.000 0.220 101 G HA3 -0.219 3.749 3.960 0.013 0.000 0.220 101 G C 0.874 175.792 174.900 0.030 0.000 1.136 101 G CA 0.992 46.105 45.100 0.022 0.000 0.759 101 G HN 0.260 nan 8.290 nan 0.000 0.562 102 S N -0.761 114.978 115.700 0.066 0.000 2.669 102 S HA 0.394 4.872 4.470 0.013 0.000 0.315 102 S C 0.935 175.594 174.600 0.098 0.000 1.106 102 S CA -0.495 57.753 58.200 0.080 0.000 1.107 102 S CB 1.402 64.659 63.200 0.095 0.000 0.990 102 S HN 0.324 nan 8.310 nan 0.000 0.471 103 K N 3.935 124.350 120.400 0.024 0.000 2.147 103 K HA -0.069 4.259 4.320 0.013 0.000 0.205 103 K C 1.912 178.436 176.600 -0.126 0.000 1.049 103 K CA 1.525 57.781 56.287 -0.051 0.000 0.936 103 K CB -0.318 32.128 32.500 -0.091 0.000 0.722 103 K HN 0.721 nan 8.250 nan 0.000 0.446 104 A N 0.775 123.554 122.820 -0.068 0.000 1.902 104 A HA -0.162 4.166 4.320 0.013 0.000 0.217 104 A C 1.957 179.541 177.584 0.001 0.000 1.181 104 A CA 1.320 53.319 52.037 -0.063 0.000 0.623 104 A CB -0.784 18.233 19.000 0.029 0.000 0.818 104 A HN 0.528 nan 8.150 nan 0.000 0.443 105 F N 1.210 121.127 119.950 -0.055 0.000 2.102 105 F HA -0.069 4.466 4.527 0.013 0.000 0.298 105 F C 2.487 178.271 175.800 -0.027 0.000 1.105 105 F CA 1.171 59.151 58.000 -0.033 0.000 1.239 105 F CB -0.687 38.297 39.000 -0.028 0.000 0.991 105 F HN 0.245 nan 8.300 nan 0.000 0.474 106 A N 0.844 123.561 122.820 -0.171 0.000 1.883 106 A HA -0.206 4.122 4.320 0.013 0.000 0.217 106 A C 2.294 179.760 177.584 -0.196 0.000 1.186 106 A CA 1.856 53.764 52.037 -0.215 0.000 0.624 106 A CB -0.677 18.346 19.000 0.039 0.000 0.822 106 A HN 0.340 nan 8.150 nan 0.000 0.444 107 K N -0.299 119.994 120.400 -0.177 0.000 2.057 107 K HA -0.176 4.152 4.320 0.013 0.000 0.207 107 K C 1.991 178.519 176.600 -0.121 0.000 1.049 107 K CA 1.534 57.731 56.287 -0.150 0.000 0.931 107 K CB -0.518 31.843 32.500 -0.233 0.000 0.714 107 K HN 0.810 nan 8.250 nan 0.000 0.440 108 E N 0.825 120.936 120.200 -0.149 0.000 2.058 108 E HA -0.221 4.137 4.350 0.013 0.000 0.194 108 E C 2.077 178.585 176.600 -0.153 0.000 0.997 108 E CA 1.118 57.444 56.400 -0.124 0.000 0.801 108 E CB -0.082 29.560 29.700 -0.097 0.000 0.746 108 E HN 0.081 nan 8.360 nan 0.000 0.450 109 L N 0.564 121.606 121.223 -0.302 0.000 2.046 109 L HA -0.133 4.215 4.340 0.013 0.000 0.208 109 L C 2.441 179.310 176.870 -0.002 0.000 1.077 109 L CA 1.734 56.452 54.840 -0.203 0.000 0.747 109 L CB -0.308 41.446 42.059 -0.508 0.000 0.896 109 L HN 0.264 nan 8.230 nan 0.000 0.432 110 M N -1.041 118.532 119.600 -0.045 0.000 2.175 110 M HA -0.217 4.271 4.480 0.013 0.000 0.264 110 M C 2.301 178.618 176.300 0.028 0.000 1.063 110 M CA 1.634 56.952 55.300 0.030 0.000 1.119 110 M CB -0.350 32.271 32.600 0.035 0.000 1.377 110 M HN 0.209 nan 8.290 nan 0.000 0.415 111 K N 0.995 121.390 120.400 -0.008 0.000 2.025 111 K HA -0.197 4.130 4.320 0.013 0.000 0.207 111 K C 2.071 178.646 176.600 -0.042 0.000 1.049 111 K CA 1.436 57.715 56.287 -0.014 0.000 0.933 111 K CB -0.040 32.449 32.500 -0.018 0.000 0.714 111 K HN 0.133 nan 8.250 nan 0.000 0.438 112 K N -0.464 119.890 120.400 -0.076 0.000 2.097 112 K HA -0.163 4.165 4.320 0.013 0.000 0.206 112 K C 0.927 177.318 176.600 -0.349 0.000 1.049 112 K CA 1.439 57.598 56.287 -0.214 0.000 0.933 112 K CB -0.012 32.325 32.500 -0.272 0.000 0.717 112 K HN 0.214 nan 8.250 nan 0.000 0.442 113 Y N -0.054 120.215 120.300 -0.050 0.000 2.524 113 Y HA 0.246 4.803 4.550 0.013 0.000 0.266 113 Y C 0.907 176.790 175.900 -0.029 0.000 1.180 113 Y CA 0.217 58.292 58.100 -0.041 0.000 1.244 113 Y CB 0.879 39.306 38.460 -0.054 0.000 1.125 113 Y HN 0.291 nan 8.280 nan 0.000 0.524 114 G N 1.458 110.290 108.800 0.053 0.000 2.273 114 G HA2 -0.315 3.653 3.960 0.013 0.000 0.280 114 G HA3 -0.315 3.653 3.960 0.013 0.000 0.280 114 G C -0.069 174.860 174.900 0.049 0.000 1.047 114 G CA 0.078 45.201 45.100 0.038 0.000 0.869 114 G HN 0.396 nan 8.290 nan 0.000 0.502 115 I N 1.971 122.576 120.570 0.059 0.000 2.342 115 I HA 0.260 4.438 4.170 0.013 0.000 0.291 115 I C -1.369 174.763 176.117 0.026 0.000 1.010 115 I CA -2.367 58.963 61.300 0.050 0.000 1.308 115 I CB 1.282 39.326 38.000 0.073 0.000 1.400 115 I HN -0.033 nan 8.210 nan 0.000 0.488 116 P HA 0.038 nan 4.420 nan 0.000 0.263 116 P C -0.361 176.922 177.300 -0.029 0.000 1.195 116 P CA 0.292 63.391 63.100 -0.003 0.000 0.762 116 P CB 1.120 32.820 31.700 -0.001 0.000 0.799 117 T N 1.058 115.597 114.554 -0.026 0.000 2.749 117 T HA 0.541 4.899 4.350 0.013 0.000 0.310 117 T C -1.383 173.307 174.700 -0.017 0.000 1.496 117 T CA -0.476 61.595 62.100 -0.048 0.000 1.006 117 T CB 0.848 69.683 68.868 -0.055 0.000 1.457 117 T HN 0.363 nan 8.240 nan 0.000 0.497 118 A N 2.299 125.109 122.820 -0.017 0.000 2.440 118 A HA 0.471 4.799 4.320 0.013 0.000 0.251 118 A C 0.186 177.817 177.584 0.077 0.000 1.089 118 A CA -0.183 51.869 52.037 0.024 0.000 0.779 118 A CB -0.194 18.821 19.000 0.025 0.000 1.022 118 A HN 0.798 nan 8.150 nan 0.000 0.492 119 D N 0.685 121.146 120.400 0.101 0.000 2.478 119 D HA 0.192 4.840 4.640 0.013 0.000 0.234 119 D C -0.117 176.319 176.300 0.228 0.000 1.154 119 D CA 1.419 55.514 54.000 0.159 0.000 0.874 119 D CB 0.399 41.300 40.800 0.168 0.000 1.198 119 D HN 0.745 nan 8.370 nan 0.000 0.455 120 H N -0.881 118.251 119.070 0.104 0.000 2.954 120 H HA 0.586 5.149 4.556 0.012 0.000 0.361 120 H C -1.780 173.521 175.328 -0.045 0.000 1.122 120 H CA -0.616 55.461 56.048 0.049 0.000 1.217 120 H CB 1.406 31.169 29.762 0.002 0.000 1.776 120 H HN 0.401 nan 8.280 nan 0.000 0.533 121 A N 3.031 125.500 122.820 -0.584 0.000 2.566 121 A HA 0.756 5.084 4.320 0.013 0.000 0.297 121 A C -1.589 175.508 177.584 -0.812 0.000 1.059 121 A CA -0.101 51.508 52.037 -0.713 0.000 0.691 121 A CB 1.120 19.501 19.000 -1.031 0.000 1.282 121 A HN 0.971 nan 8.150 nan 0.000 0.401 122 A N 1.052 123.352 122.820 -0.868 0.000 2.350 122 A HA 0.955 5.283 4.320 0.013 0.000 0.324 122 A C -1.194 175.857 177.584 -0.888 0.000 1.118 122 A CA -0.384 51.290 52.037 -0.606 0.000 0.783 122 A CB 0.563 19.381 19.000 -0.303 0.000 1.236 122 A HN 1.007 nan 8.150 nan 0.000 0.457 123 F N -0.113 119.764 119.950 -0.122 0.000 2.599 123 F HA 0.528 5.063 4.527 0.012 0.000 0.311 123 F C 1.196 176.974 175.800 -0.038 0.000 1.076 123 F CA 0.040 57.988 58.000 -0.086 0.000 0.937 123 F CB 2.836 41.782 39.000 -0.091 0.000 1.282 123 F HN 0.588 nan 8.300 nan 0.000 0.460 124 T N -3.627 111.028 114.554 0.169 0.000 2.975 124 T HA 0.183 4.540 4.350 0.013 0.000 0.257 124 T C 0.283 175.061 174.700 0.131 0.000 1.003 124 T CA -0.004 62.161 62.100 0.108 0.000 0.932 124 T CB 0.258 69.153 68.868 0.046 0.000 1.087 124 T HN 0.404 nan 8.240 nan 0.000 0.512 125 S N 0.369 116.162 115.700 0.156 0.000 2.449 125 S HA 0.430 4.908 4.470 0.013 0.000 0.310 125 S C 0.437 175.089 174.600 0.086 0.000 1.096 125 S CA -0.825 57.447 58.200 0.120 0.000 1.095 125 S CB 0.965 64.219 63.200 0.091 0.000 1.007 125 S HN 0.306 nan 8.310 nan 0.000 0.474 126 Y N 4.727 125.031 120.300 0.007 0.000 2.181 126 Y HA -0.063 4.494 4.550 0.012 0.000 0.288 126 Y C 1.966 177.822 175.900 -0.073 0.000 1.146 126 Y CA 2.100 60.182 58.100 -0.031 0.000 1.164 126 Y CB -0.138 38.315 38.460 -0.013 0.000 0.982 126 Y HN 0.732 nan 8.280 nan 0.000 0.515 127 E N 0.662 120.750 120.200 -0.187 0.000 2.085 127 E HA -0.222 4.136 4.350 0.013 0.000 0.194 127 E C 2.007 178.424 176.600 -0.306 0.000 0.994 127 E CA 1.810 58.056 56.400 -0.258 0.000 0.801 127 E CB -0.287 29.373 29.700 -0.066 0.000 0.743 127 E HN 0.717 nan 8.360 nan 0.000 0.453 128 E N 0.519 120.576 120.200 -0.239 0.000 2.107 128 E HA -0.058 4.300 4.350 0.013 0.000 0.191 128 E C 2.055 178.209 176.600 -0.743 0.000 0.982 128 E CA 0.799 57.036 56.400 -0.272 0.000 0.809 128 E CB -0.067 29.628 29.700 -0.008 0.000 0.756 128 E HN 0.190 nan 8.360 nan 0.000 0.459 129 A N 2.084 124.374 122.820 -0.883 0.000 1.898 129 A HA -0.228 4.100 4.320 0.013 0.000 0.216 129 A C 2.098 179.289 177.584 -0.654 0.000 1.181 129 A CA 1.634 53.004 52.037 -1.112 0.000 0.620 129 A CB -0.384 18.306 19.000 -0.517 0.000 0.819 129 A HN 0.081 nan 8.150 nan 0.000 0.442 130 K N -0.186 119.814 120.400 -0.666 0.000 2.009 130 K HA -0.137 4.190 4.320 0.013 0.000 0.210 130 K C 2.170 178.589 176.600 -0.302 0.000 1.049 130 K CA 1.447 57.422 56.287 -0.520 0.000 0.929 130 K CB -0.407 31.673 32.500 -0.700 0.000 0.714 130 K HN 0.331 nan 8.250 nan 0.000 0.440 131 A N 0.400 123.053 122.820 -0.278 0.000 1.908 131 A HA -0.224 4.104 4.320 0.013 0.000 0.218 131 A C 2.116 179.638 177.584 -0.104 0.000 1.181 131 A CA 1.683 53.627 52.037 -0.155 0.000 0.627 131 A CB -1.003 17.929 19.000 -0.114 0.000 0.818 131 A HN 0.628 nan 8.150 nan 0.000 0.445 132 Y N 0.336 120.467 120.300 -0.281 0.000 2.145 132 Y HA -0.167 4.391 4.550 0.013 0.000 0.286 132 Y C 2.040 177.868 175.900 -0.120 0.000 1.145 132 Y CA 1.767 59.764 58.100 -0.172 0.000 1.148 132 Y CB -0.275 38.049 38.460 -0.227 0.000 0.981 132 Y HN 0.269 nan 8.280 nan 0.000 0.507 133 I N 0.207 120.716 120.570 -0.102 0.000 2.226 133 I HA -0.302 3.875 4.170 0.013 0.000 0.245 133 I C 2.057 178.087 176.117 -0.145 0.000 1.100 133 I CA 1.788 63.016 61.300 -0.119 0.000 1.374 133 I CB -0.414 37.549 38.000 -0.062 0.000 1.057 133 I HN 0.292 nan 8.210 nan 0.000 0.413 134 E N 0.129 120.251 120.200 -0.131 0.000 2.338 134 E HA -0.194 4.164 4.350 0.013 0.000 0.197 134 E C 2.083 178.615 176.600 -0.113 0.000 1.007 134 E CA 0.577 56.915 56.400 -0.103 0.000 0.849 134 E CB 0.097 29.744 29.700 -0.087 0.000 0.774 134 E HN 0.499 nan 8.360 nan 0.000 0.506 135 Q N 0.221 119.924 119.800 -0.163 0.000 2.134 135 Q HA -0.012 4.336 4.340 0.013 0.000 0.195 135 Q C 1.925 177.812 176.000 -0.188 0.000 0.958 135 Q CA 0.759 56.465 55.803 -0.162 0.000 0.840 135 Q CB 0.110 28.742 28.738 -0.177 0.000 0.918 135 Q HN 0.071 nan 8.270 nan 0.000 0.467 136 K N 0.258 120.484 120.400 -0.289 0.000 2.155 136 K HA 0.066 4.393 4.320 0.013 0.000 0.203 136 K C 1.109 177.634 176.600 -0.126 0.000 1.052 136 K CA 0.901 57.044 56.287 -0.239 0.000 0.948 136 K CB -0.347 31.940 32.500 -0.355 0.000 0.728 136 K HN 0.308 nan 8.250 nan 0.000 0.448 137 G N 0.550 109.284 108.800 -0.110 0.000 2.741 137 G HA2 -0.054 3.914 3.960 0.013 0.000 0.222 137 G HA3 -0.054 3.914 3.960 0.013 0.000 0.222 137 G C -0.698 174.181 174.900 -0.035 0.000 1.364 137 G CA -0.299 44.765 45.100 -0.060 0.000 0.866 137 G HN 0.554 nan 8.290 nan 0.000 0.555 138 A N -0.471 122.339 122.820 -0.016 0.000 2.479 138 A HA 0.954 5.282 4.320 0.013 0.000 0.296 138 A C -2.430 175.163 177.584 0.016 0.000 1.121 138 A CA -0.686 51.349 52.037 -0.003 0.000 0.743 138 A CB 0.992 19.984 19.000 -0.014 0.000 1.323 138 A HN 0.898 nan 8.150 nan 0.000 0.415 139 P HA 0.504 nan 4.420 nan 0.000 0.269 139 P C -0.880 176.442 177.300 0.036 0.000 1.209 139 P CA 0.231 63.329 63.100 -0.003 0.000 0.776 139 P CB 0.491 32.175 31.700 -0.028 0.000 0.876 140 I N 0.662 121.229 120.570 -0.006 0.000 2.913 140 I HA 0.308 4.486 4.170 0.013 0.000 0.302 140 I C -1.398 174.734 176.117 0.024 0.000 1.246 140 I CA -1.165 60.164 61.300 0.047 0.000 1.010 140 I CB 2.135 40.157 38.000 0.038 0.000 1.259 140 I HN -0.074 nan 8.210 nan 0.000 0.434 141 V N 6.831 126.794 119.914 0.081 0.000 2.407 141 V HA 0.442 4.569 4.120 0.013 0.000 0.278 141 V C -0.150 175.987 176.094 0.072 0.000 1.037 141 V CA -0.515 61.825 62.300 0.067 0.000 0.900 141 V CB 1.184 33.079 31.823 0.120 0.000 0.983 141 V HN 0.310 nan 8.190 nan 0.000 0.459 142 I N 4.930 125.530 120.570 0.050 0.000 2.406 142 I HA 0.524 4.702 4.170 0.013 0.000 0.290 142 I C -0.065 176.083 176.117 0.051 0.000 0.999 142 I CA -0.740 60.595 61.300 0.059 0.000 1.124 142 I CB 1.678 39.710 38.000 0.052 0.000 1.289 142 I HN 0.595 nan 8.210 nan 0.000 0.441 143 K N 4.768 125.200 120.400 0.055 0.000 2.502 143 K HA 0.755 5.083 4.320 0.013 0.000 0.254 143 K C -0.614 176.015 176.600 0.048 0.000 0.947 143 K CA -0.508 55.809 56.287 0.049 0.000 0.834 143 K CB 2.740 35.272 32.500 0.053 0.000 1.112 143 K HN 0.732 nan 8.250 nan 0.000 0.427 144 A N 2.720 125.566 122.820 0.044 0.000 2.282 144 A HA 0.477 4.804 4.320 0.013 0.000 0.319 144 A C -0.831 176.777 177.584 0.040 0.000 1.121 144 A CA -0.666 51.397 52.037 0.045 0.000 0.836 144 A CB 0.589 19.614 19.000 0.042 0.000 1.146 144 A HN 0.615 nan 8.150 nan 0.000 0.494 145 D N -0.082 120.342 120.400 0.040 0.000 2.192 145 D HA 0.606 5.254 4.640 0.013 0.000 0.246 145 D C 0.566 176.889 176.300 0.038 0.000 1.042 145 D CA 1.276 55.297 54.000 0.036 0.000 0.847 145 D CB 1.449 42.268 40.800 0.031 0.000 1.186 145 D HN 1.232 nan 8.370 nan 0.000 0.461 152 G N 1.759 110.572 108.800 0.022 0.000 3.233 152 G HA2 0.304 4.272 3.960 0.013 0.000 0.234 152 G HA3 0.304 4.272 3.960 0.013 0.000 0.234 152 G C -0.177 174.739 174.900 0.028 0.000 1.137 152 G CA 0.135 45.250 45.100 0.025 0.000 0.763 152 G HN -0.019 nan 8.290 nan 0.000 0.549 153 V N 1.042 120.971 119.914 0.025 0.000 2.398 153 V HA 0.530 4.658 4.120 0.013 0.000 0.286 153 V C -0.256 175.847 176.094 0.015 0.000 1.026 153 V CA -0.363 61.953 62.300 0.027 0.000 0.868 153 V CB 1.617 33.460 31.823 0.033 0.000 0.982 153 V HN 0.052 nan 8.190 nan 0.000 0.443 154 T N 4.127 118.687 114.554 0.010 0.000 2.812 154 T HA 0.450 4.808 4.350 0.013 0.000 0.282 154 T C -0.375 174.302 174.700 -0.038 0.000 0.990 154 T CA -0.349 61.745 62.100 -0.011 0.000 0.960 154 T CB 1.660 70.526 68.868 -0.003 0.000 0.948 154 T HN 0.319 nan 8.240 nan 0.000 0.438 155 V N 3.338 123.199 119.914 -0.088 0.000 2.270 155 V HA 0.519 4.646 4.120 0.013 0.000 0.263 155 V C 0.664 176.659 176.094 -0.166 0.000 1.066 155 V CA -0.978 61.207 62.300 -0.191 0.000 0.857 155 V CB 0.284 31.895 31.823 -0.354 0.000 1.099 155 V HN 1.072 nan 8.190 nan 0.000 0.476 156 A N 4.203 126.959 122.820 -0.107 0.000 2.451 156 A HA 0.337 4.665 4.320 0.013 0.000 0.266 156 A C 1.126 178.658 177.584 -0.087 0.000 1.119 156 A CA -0.233 51.761 52.037 -0.071 0.000 0.786 156 A CB 0.416 19.398 19.000 -0.030 0.000 1.061 156 A HN 0.715 nan 8.150 nan 0.000 0.503 157 Q N 0.877 120.634 119.800 -0.073 0.000 2.331 157 Q HA 0.011 4.359 4.340 0.013 0.000 0.203 157 Q C 0.839 176.819 176.000 -0.033 0.000 0.944 157 Q CA 1.526 57.293 55.803 -0.061 0.000 0.892 157 Q CB -0.045 28.664 28.738 -0.049 0.000 0.983 157 Q HN 0.953 nan 8.270 nan 0.000 0.482 158 T N -4.402 110.137 114.554 -0.025 0.000 2.901 158 T HA 0.457 4.814 4.350 0.013 0.000 0.293 158 T C 1.121 175.814 174.700 -0.013 0.000 1.084 158 T CA -0.708 61.383 62.100 -0.016 0.000 1.008 158 T CB 1.552 70.414 68.868 -0.011 0.000 1.170 158 T HN -0.236 nan 8.240 nan 0.000 0.509 159 V N 1.153 121.060 119.914 -0.012 0.000 2.407 159 V HA -0.098 4.030 4.120 0.013 0.000 0.248 159 V C 2.608 178.703 176.094 0.001 0.000 1.055 159 V CA 2.009 64.302 62.300 -0.011 0.000 1.049 159 V CB -1.005 30.806 31.823 -0.019 0.000 0.662 159 V HN 0.910 nan 8.190 nan 0.000 0.455 160 E N 0.292 120.493 120.200 0.002 0.000 2.051 160 E HA -0.218 4.140 4.350 0.013 0.000 0.192 160 E C 2.211 178.820 176.600 0.015 0.000 0.991 160 E CA 1.536 57.943 56.400 0.011 0.000 0.799 160 E CB -0.261 29.442 29.700 0.006 0.000 0.748 160 E HN 0.663 nan 8.360 nan 0.000 0.449 161 E N 0.129 120.332 120.200 0.005 0.000 2.110 161 E HA -0.168 4.190 4.350 0.013 0.000 0.193 161 E C 2.026 178.635 176.600 0.014 0.000 0.988 161 E CA 0.908 57.311 56.400 0.004 0.000 0.804 161 E CB -0.165 29.530 29.700 -0.007 0.000 0.745 161 E HN 0.282 nan 8.360 nan 0.000 0.458 162 A N 1.142 123.970 122.820 0.014 0.000 1.908 162 A HA -0.178 4.149 4.320 0.013 0.000 0.218 162 A C 2.173 179.791 177.584 0.057 0.000 1.181 162 A CA 1.114 53.167 52.037 0.026 0.000 0.627 162 A CB -0.616 18.393 19.000 0.015 0.000 0.818 162 A HN 0.141 nan 8.150 nan 0.000 0.445 163 L N -0.974 120.290 121.223 0.069 0.000 2.056 163 L HA -0.177 4.170 4.340 0.013 0.000 0.207 163 L C 3.113 180.070 176.870 0.145 0.000 1.078 163 L CA 1.033 55.962 54.840 0.150 0.000 0.749 163 L CB -0.650 41.499 42.059 0.150 0.000 0.901 163 L HN 0.447 nan 8.230 nan 0.000 0.433 164 A N 0.202 123.060 122.820 0.064 0.000 1.877 164 A HA -0.162 4.166 4.320 0.013 0.000 0.216 164 A C 2.542 180.137 177.584 0.019 0.000 1.186 164 A CA 1.774 53.822 52.037 0.018 0.000 0.620 164 A CB -0.683 18.320 19.000 0.005 0.000 0.822 164 A HN 0.394 nan 8.150 nan 0.000 0.443 165 A N -0.211 122.630 122.820 0.034 0.000 1.902 165 A HA 0.185 4.512 4.320 0.013 0.000 0.217 165 A C 2.506 180.124 177.584 0.057 0.000 1.181 165 A CA 2.057 54.114 52.037 0.034 0.000 0.623 165 A CB -1.003 18.015 19.000 0.030 0.000 0.818 165 A HN 1.042 nan 8.150 nan 0.000 0.443 166 A N -0.161 122.717 122.820 0.097 0.000 1.902 166 A HA -0.152 4.176 4.320 0.013 0.000 0.217 166 A C 2.079 179.757 177.584 0.157 0.000 1.181 166 A CA 2.318 54.441 52.037 0.143 0.000 0.623 166 A CB -0.420 18.688 19.000 0.180 0.000 0.818 166 A HN 0.460 nan 8.150 nan 0.000 0.443 167 K N 0.164 120.625 120.400 0.101 0.000 2.057 167 K HA -0.008 4.320 4.320 0.013 0.000 0.207 167 K C 1.990 178.550 176.600 -0.066 0.000 1.049 167 K CA 1.652 57.857 56.287 -0.136 0.000 0.931 167 K CB -0.535 31.718 32.500 -0.412 0.000 0.714 167 K HN 0.325 nan 8.250 nan 0.000 0.440 168 A N 0.449 123.251 122.820 -0.029 0.000 1.933 168 A HA -0.042 4.286 4.320 0.013 0.000 0.218 168 A C 2.352 179.946 177.584 0.016 0.000 1.175 168 A CA 1.919 53.948 52.037 -0.013 0.000 0.628 168 A CB -1.018 17.978 19.000 -0.006 0.000 0.814 168 A HN 0.428 nan 8.150 nan 0.000 0.444 169 A N -0.244 122.598 122.820 0.038 0.000 1.902 169 A HA -0.050 4.278 4.320 0.013 0.000 0.217 169 A C 2.136 179.759 177.584 0.065 0.000 1.181 169 A CA 1.552 53.621 52.037 0.054 0.000 0.623 169 A CB -0.559 18.481 19.000 0.068 0.000 0.818 169 A HN 0.475 nan 8.150 nan 0.000 0.443 170 L N -0.815 120.453 121.223 0.076 0.000 2.240 170 L HA -0.075 4.272 4.340 0.013 0.000 0.211 170 L C 2.321 179.236 176.870 0.075 0.000 1.106 170 L CA 0.523 55.418 54.840 0.091 0.000 0.793 170 L CB -0.239 41.892 42.059 0.121 0.000 0.927 170 L HN 0.242 nan 8.230 nan 0.000 0.446 171 V N -0.755 119.180 119.914 0.035 0.000 2.446 171 V HA -0.130 3.998 4.120 0.013 0.000 0.244 171 V C 1.471 177.581 176.094 0.026 0.000 1.039 171 V CA 1.513 63.823 62.300 0.017 0.000 1.045 171 V CB -0.174 31.634 31.823 -0.025 0.000 0.681 171 V HN 0.400 nan 8.190 nan 0.000 0.459 172 D N -0.016 120.400 120.400 0.027 0.000 2.389 172 D HA 0.160 4.808 4.640 0.013 0.000 0.206 172 D C 1.171 177.499 176.300 0.046 0.000 1.055 172 D CA 0.564 54.581 54.000 0.028 0.000 0.856 172 D CB 0.324 41.133 40.800 0.015 0.000 0.957 172 D HN 0.419 nan 8.370 nan 0.000 0.509 173 G N 1.261 110.098 108.800 0.060 0.000 2.684 173 G HA2 0.124 4.092 3.960 0.013 0.000 0.255 173 G HA3 0.124 4.092 3.960 0.013 0.000 0.255 173 G C 0.270 175.225 174.900 0.092 0.000 1.219 173 G CA -0.417 44.723 45.100 0.067 0.000 0.901 173 G HN 0.135 nan 8.290 nan 0.000 0.548 174 Q N -1.274 118.575 119.800 0.082 0.000 2.395 174 Q HA 0.189 4.537 4.340 0.013 0.000 0.271 174 Q C -1.162 174.928 176.000 0.150 0.000 1.026 174 Q CA -0.302 55.562 55.803 0.103 0.000 0.900 174 Q CB 0.662 29.439 28.738 0.065 0.000 1.266 174 Q HN 0.270 nan 8.270 nan 0.000 0.430 175 F N 3.398 123.356 119.950 0.014 0.000 2.334 175 F HA 0.480 5.015 4.527 0.013 0.000 0.365 175 F C 0.412 176.220 175.800 0.013 0.000 1.124 175 F CA -0.341 57.667 58.000 0.014 0.000 1.166 175 F CB 0.256 39.263 39.000 0.012 0.000 1.355 175 F HN 0.765 nan 8.300 nan 0.000 0.532 176 G N 2.130 110.764 108.800 -0.277 0.000 2.535 176 G HA2 0.193 4.161 3.960 0.013 0.000 0.282 176 G HA3 0.193 4.161 3.960 0.013 0.000 0.282 176 G C 0.822 175.504 174.900 -0.364 0.000 1.350 176 G CA 0.107 45.074 45.100 -0.222 0.000 1.039 176 G HN 0.587 nan 8.290 nan 0.000 0.509 177 T N -3.194 111.239 114.554 -0.201 0.000 3.051 177 T HA 0.164 4.522 4.350 0.013 0.000 0.269 177 T C 1.607 176.182 174.700 -0.209 0.000 1.127 177 T CA 1.365 63.364 62.100 -0.167 0.000 1.107 177 T CB 0.085 68.906 68.868 -0.079 0.000 0.898 177 T HN 0.722 nan 8.240 nan 0.000 0.517 178 A N 0.339 123.012 122.820 -0.245 0.000 2.535 178 A HA 0.735 5.063 4.320 0.013 0.000 0.273 178 A C 1.249 178.657 177.584 -0.293 0.000 1.267 178 A CA 0.109 52.026 52.037 -0.201 0.000 0.940 178 A CB -0.544 18.382 19.000 -0.123 0.000 1.101 178 A HN 1.180 nan 8.150 nan 0.000 0.521 179 G N -0.016 108.410 108.800 -0.624 0.000 2.615 179 G HA2 0.059 4.026 3.960 0.013 0.000 0.218 179 G HA3 0.059 4.026 3.960 0.013 0.000 0.218 179 G C 0.111 174.759 174.900 -0.420 0.000 1.339 179 G CA -0.198 44.409 45.100 -0.820 0.000 0.884 179 G HN 1.643 nan 8.290 nan 0.000 0.559 180 S N -0.663 114.986 115.700 -0.085 0.000 2.610 180 S HA 0.711 5.189 4.470 0.013 0.000 0.273 180 S C -0.122 174.494 174.600 0.027 0.000 1.274 180 S CA 0.553 58.775 58.200 0.036 0.000 1.023 180 S CB 2.091 65.385 63.200 0.156 0.000 0.962 180 S HN 1.123 nan 8.310 nan 0.000 0.523 181 Q N 0.502 120.320 119.800 0.031 0.000 2.421 181 Q HA 0.691 5.039 4.340 0.013 0.000 0.280 181 Q C -2.140 173.895 176.000 0.058 0.000 1.085 181 Q CA -0.934 54.892 55.803 0.038 0.000 0.807 181 Q CB 2.346 31.083 28.738 -0.002 0.000 1.405 181 Q HN 0.692 nan 8.270 nan 0.000 0.419 182 V N 2.928 122.892 119.914 0.084 0.000 2.709 182 V HA 0.585 4.713 4.120 0.013 0.000 0.308 182 V C -1.326 174.811 176.094 0.071 0.000 1.062 182 V CA -0.471 61.884 62.300 0.092 0.000 0.901 182 V CB 2.101 34.003 31.823 0.131 0.000 1.003 182 V HN 0.649 nan 8.190 nan 0.000 0.425 183 V N 7.903 127.835 119.914 0.029 0.000 2.435 183 V HA 0.550 4.678 4.120 0.013 0.000 0.290 183 V C -0.135 175.955 176.094 -0.007 0.000 1.030 183 V CA -0.361 61.906 62.300 -0.056 0.000 0.881 183 V CB 1.563 33.354 31.823 -0.053 0.000 0.983 183 V HN 0.716 nan 8.190 nan 0.000 0.445 184 I N 4.673 125.227 120.570 -0.027 0.000 2.406 184 I HA 0.542 4.720 4.170 0.013 0.000 0.290 184 I C -0.133 176.031 176.117 0.079 0.000 0.999 184 I CA -0.292 61.072 61.300 0.107 0.000 1.124 184 I CB 1.682 39.867 38.000 0.309 0.000 1.289 184 I HN 0.601 nan 8.210 nan 0.000 0.441 185 E N 4.515 124.789 120.200 0.124 0.000 2.317 185 E HA 0.266 4.624 4.350 0.013 0.000 0.270 185 E C -1.129 175.570 176.600 0.165 0.000 0.885 185 E CA -0.932 55.559 56.400 0.151 0.000 0.760 185 E CB 2.687 32.483 29.700 0.160 0.000 1.227 185 E HN 0.518 nan 8.360 nan 0.000 0.434 186 E N 1.988 122.282 120.200 0.155 0.000 2.415 186 E HA -0.060 4.298 4.350 0.013 0.000 0.263 186 E C -1.237 175.457 176.600 0.157 0.000 0.995 186 E CA -0.079 56.398 56.400 0.129 0.000 0.915 186 E CB 0.489 30.241 29.700 0.087 0.000 0.951 186 E HN 0.387 nan 8.360 nan 0.000 0.449 187 Y N 5.603 125.921 120.300 0.029 0.000 2.365 187 Y HA 0.288 4.843 4.550 0.009 0.000 0.340 187 Y C -0.929 174.981 175.900 0.016 0.000 1.016 187 Y CA -0.461 57.653 58.100 0.023 0.000 1.196 187 Y CB 0.388 38.859 38.460 0.020 0.000 1.167 187 Y HN 0.428 nan 8.280 nan 0.000 0.509 188 L N 6.152 127.099 121.223 -0.459 0.000 2.331 188 L HA 0.544 4.891 4.340 0.013 0.000 0.275 188 L C -0.502 176.004 176.870 -0.608 0.000 1.022 188 L CA -0.821 53.782 54.840 -0.395 0.000 0.812 188 L CB 1.927 43.865 42.059 -0.201 0.000 1.257 188 L HN 0.580 nan 8.230 nan 0.000 0.435 189 E N 0.576 120.562 120.200 -0.357 0.000 2.312 189 E HA 0.776 5.134 4.350 0.013 0.000 0.267 189 E C -0.368 176.158 176.600 -0.123 0.000 0.894 189 E CA -0.622 55.620 56.400 -0.263 0.000 0.773 189 E CB 2.762 32.359 29.700 -0.173 0.000 1.241 189 E HN 0.777 nan 8.360 nan 0.000 0.432 190 G N 1.434 110.188 108.800 -0.076 0.000 2.302 190 G HA2 -0.006 3.962 3.960 0.013 0.000 0.264 190 G HA3 -0.006 3.962 3.960 0.013 0.000 0.264 190 G C -1.530 173.365 174.900 -0.008 0.000 1.335 190 G CA -0.916 44.166 45.100 -0.029 0.000 0.982 190 G HN 0.427 nan 8.290 nan 0.000 0.473 191 E N 0.765 120.979 120.200 0.023 0.000 2.156 191 E HA 0.557 4.915 4.350 0.013 0.000 0.279 191 E C -0.095 176.574 176.600 0.114 0.000 0.965 191 E CA -0.355 56.069 56.400 0.041 0.000 0.789 191 E CB 0.900 30.612 29.700 0.020 0.000 1.098 191 E HN 0.413 nan 8.360 nan 0.000 0.397 192 E N 3.492 123.734 120.200 0.070 0.000 2.313 192 E HA 0.434 4.791 4.350 0.013 0.000 0.272 192 E C -0.605 176.103 176.600 0.180 0.000 1.038 192 E CA -0.483 55.963 56.400 0.077 0.000 0.863 192 E CB 0.851 30.540 29.700 -0.019 0.000 1.060 192 E HN 0.454 nan 8.360 nan 0.000 0.402 193 F N -1.911 117.994 119.950 -0.075 0.000 2.654 193 F HA 0.530 5.063 4.527 0.011 0.000 0.308 193 F C -1.050 174.738 175.800 -0.019 0.000 1.108 193 F CA -1.088 56.858 58.000 -0.090 0.000 0.957 193 F CB 1.313 40.245 39.000 -0.114 0.000 1.309 193 F HN 0.089 nan 8.300 nan 0.000 0.446 194 S N 2.635 118.364 115.700 0.049 0.000 2.433 194 S HA 0.566 5.044 4.470 0.013 0.000 0.310 194 S C -1.582 173.063 174.600 0.076 0.000 1.097 194 S CA -0.388 57.824 58.200 0.020 0.000 1.103 194 S CB 1.040 64.169 63.200 -0.119 0.000 0.992 194 S HN 0.530 nan 8.310 nan 0.000 0.469 195 F N 4.554 124.461 119.950 -0.071 0.000 2.430 195 F HA 0.550 5.086 4.527 0.014 0.000 0.362 195 F C -0.513 175.274 175.800 -0.020 0.000 1.103 195 F CA -1.594 56.394 58.000 -0.020 0.000 1.045 195 F CB 0.323 39.332 39.000 0.016 0.000 1.276 195 F HN 0.469 nan 8.300 nan 0.000 0.444 196 M N 4.321 124.112 119.600 0.319 0.000 2.528 196 M HA 0.803 5.291 4.480 0.013 0.000 0.318 196 M C -0.509 175.843 176.300 0.085 0.000 1.195 196 M CA -0.761 54.600 55.300 0.102 0.000 1.000 196 M CB 1.964 34.549 32.600 -0.025 0.000 1.615 196 M HN 0.595 nan 8.290 nan 0.000 0.469 197 A N 1.209 124.003 122.820 -0.044 0.000 2.589 197 A HA 0.754 5.082 4.320 0.013 0.000 0.296 197 A C -1.643 175.957 177.584 0.027 0.000 1.062 197 A CA -0.739 51.272 52.037 -0.044 0.000 0.686 197 A CB 0.944 19.910 19.000 -0.057 0.000 1.282 197 A HN 0.574 nan 8.150 nan 0.000 0.404 198 F N 0.748 120.838 119.950 0.233 0.000 2.399 198 F HA 0.578 5.113 4.527 0.014 0.000 0.342 198 F C 0.507 176.507 175.800 0.333 0.000 1.106 198 F CA -0.453 57.712 58.000 0.274 0.000 1.196 198 F CB 1.488 40.621 39.000 0.221 0.000 1.163 198 F HN 0.302 nan 8.300 nan 0.000 0.547 199 V N 2.455 122.672 119.914 0.505 0.000 2.925 199 V HA 0.478 4.606 4.120 0.013 0.000 0.311 199 V C -0.992 175.327 176.094 0.376 0.000 1.104 199 V CA -0.951 61.580 62.300 0.385 0.000 0.954 199 V CB 2.369 34.303 31.823 0.185 0.000 1.022 199 V HN 0.714 nan 8.190 nan 0.000 0.427 200 N N 2.014 120.905 118.700 0.319 0.000 2.664 200 N HA 0.523 5.271 4.740 0.013 0.000 0.268 200 N C 0.128 175.738 175.510 0.167 0.000 1.222 200 N CA 0.871 54.063 53.050 0.236 0.000 0.805 200 N CB 1.568 40.206 38.487 0.253 0.000 1.399 200 N HN 1.179 nan 8.380 nan 0.000 0.547 201 G N 3.262 112.139 108.800 0.128 0.000 2.561 201 G HA2 -0.319 3.649 3.960 0.013 0.000 0.289 201 G HA3 -0.319 3.649 3.960 0.013 0.000 0.289 201 G C 0.477 175.406 174.900 0.048 0.000 1.169 201 G CA 0.514 45.659 45.100 0.075 0.000 0.980 201 G HN 0.561 nan 8.290 nan 0.000 0.550 202 E N 1.225 121.440 120.200 0.025 0.000 2.442 202 E HA 0.077 4.434 4.350 0.013 0.000 0.195 202 E C 0.557 177.149 176.600 -0.015 0.000 1.030 202 E CA 0.289 56.683 56.400 -0.010 0.000 0.869 202 E CB 0.095 29.785 29.700 -0.018 0.000 0.857 202 E HN 0.429 nan 8.360 nan 0.000 0.505 203 K N 1.772 122.184 120.400 0.020 0.000 2.349 203 K HA 0.247 4.575 4.320 0.013 0.000 0.288 203 K C -0.686 175.904 176.600 -0.016 0.000 1.058 203 K CA -0.115 56.150 56.287 -0.037 0.000 0.953 203 K CB 1.689 34.206 32.500 0.027 0.000 0.997 203 K HN -0.170 nan 8.250 nan 0.000 0.477 204 V N 4.398 124.223 119.914 -0.149 0.000 2.495 204 V HA 0.273 4.401 4.120 0.013 0.000 0.298 204 V C -1.080 174.942 176.094 -0.121 0.000 1.031 204 V CA -0.927 61.351 62.300 -0.037 0.000 0.871 204 V CB 0.832 32.616 31.823 -0.064 0.000 0.988 204 V HN 0.599 nan 8.190 nan 0.000 0.432 205 Y N 5.899 126.287 120.300 0.147 0.000 2.555 205 Y HA 0.398 4.956 4.550 0.013 0.000 0.326 205 Y C -2.170 173.821 175.900 0.151 0.000 0.984 205 Y CA -2.720 55.496 58.100 0.193 0.000 1.298 205 Y CB 1.539 40.189 38.460 0.316 0.000 1.094 205 Y HN 0.454 nan 8.280 nan 0.000 0.500 206 P HA 0.062 nan 4.420 nan 0.000 0.268 206 P C -0.426 177.063 177.300 0.314 0.000 1.205 206 P CA 0.313 63.594 63.100 0.300 0.000 0.771 206 P CB 1.644 33.581 31.700 0.396 0.000 0.858 207 L N 1.559 122.933 121.223 0.252 0.000 2.331 207 L HA 0.626 4.974 4.340 0.013 0.000 0.268 207 L C 1.030 177.726 176.870 -0.289 0.000 1.015 207 L CA -1.435 53.484 54.840 0.131 0.000 0.807 207 L CB 1.076 43.186 42.059 0.085 0.000 1.293 207 L HN 0.360 nan 8.230 nan 0.000 0.451 208 A N 0.906 123.115 122.820 -1.018 0.000 2.466 208 A HA 0.364 4.691 4.320 0.013 0.000 0.238 208 A C -0.308 176.965 177.584 -0.518 0.000 1.074 208 A CA -0.036 51.423 52.037 -0.963 0.000 0.774 208 A CB -0.061 18.197 19.000 -1.237 0.000 1.015 208 A HN 0.466 nan 8.150 nan 0.000 0.498 209 I N 0.504 120.782 120.570 -0.487 0.000 2.713 209 I HA 0.538 4.716 4.170 0.013 0.000 0.300 209 I C 0.708 176.686 176.117 -0.231 0.000 1.009 209 I CA 0.804 61.893 61.300 -0.352 0.000 1.305 209 I CB 1.649 39.406 38.000 -0.406 0.000 1.430 209 I HN 0.798 nan 8.210 nan 0.000 0.546 210 A N 4.382 127.107 122.820 -0.157 0.000 2.566 210 A HA 0.712 5.040 4.320 0.013 0.000 0.292 210 A C -1.228 176.234 177.584 -0.202 0.000 1.112 210 A CA -0.570 51.356 52.037 -0.185 0.000 0.707 210 A CB 1.698 20.600 19.000 -0.164 0.000 1.302 210 A HN 0.593 nan 8.150 nan 0.000 0.409 211 Q N 0.746 120.302 119.800 -0.407 0.000 2.310 211 Q HA 0.480 4.828 4.340 0.013 0.000 0.270 211 Q C -1.799 173.968 176.000 -0.388 0.000 1.025 211 Q CA -0.475 55.076 55.803 -0.419 0.000 0.772 211 Q CB 1.707 30.087 28.738 -0.597 0.000 1.253 211 Q HN 0.786 nan 8.270 nan 0.000 0.450 212 D N 1.245 121.534 120.400 -0.185 0.000 2.198 212 D HA 0.290 4.938 4.640 0.013 0.000 0.247 212 D C -1.400 174.870 176.300 -0.051 0.000 1.010 212 D CA -0.309 53.673 54.000 -0.029 0.000 0.880 212 D CB 0.926 41.742 40.800 0.027 0.000 1.209 212 D HN 0.513 nan 8.370 nan 0.000 0.451 213 H N 1.800 120.888 119.070 0.029 0.000 2.623 213 H HA 0.324 4.884 4.556 0.007 0.000 0.299 213 H C 0.437 175.802 175.328 0.062 0.000 1.052 213 H CA -0.469 55.617 56.048 0.062 0.000 1.231 213 H CB 1.519 31.342 29.762 0.101 0.000 1.389 213 H HN 0.293 nan 8.280 nan 0.000 0.469 214 K N 1.848 122.323 120.400 0.125 0.000 2.305 214 K HA 0.079 4.407 4.320 0.013 0.000 0.199 214 K C 0.424 177.069 176.600 0.075 0.000 1.047 214 K CA 0.136 56.480 56.287 0.095 0.000 0.976 214 K CB 0.403 32.938 32.500 0.059 0.000 0.765 214 K HN 0.301 nan 8.250 nan 0.000 0.474 215 R N 0.837 121.386 120.500 0.081 0.000 2.570 215 R HA 0.052 4.400 4.340 0.013 0.000 0.277 215 R C 1.027 177.327 176.300 0.000 0.000 1.039 215 R CA 0.129 56.250 56.100 0.034 0.000 1.065 215 R CB 0.366 30.709 30.300 0.070 0.000 0.964 215 R HN 0.132 nan 8.270 nan 0.000 0.428 216 A N 3.436 126.149 122.820 -0.178 0.000 1.969 216 A HA -0.090 4.237 4.320 0.013 0.000 0.218 216 A C -0.013 177.415 177.584 -0.260 0.000 1.169 216 A CA 1.266 53.105 52.037 -0.330 0.000 0.635 216 A CB -0.128 18.400 19.000 -0.786 0.000 0.810 216 A HN 0.602 nan 8.150 nan 0.000 0.445 217 Y N -0.622 119.785 120.300 0.179 0.000 2.598 217 Y HA 0.484 5.039 4.550 0.008 0.000 0.340 217 Y C -0.369 175.607 175.900 0.127 0.000 1.038 217 Y CA -2.631 55.562 58.100 0.154 0.000 1.100 217 Y CB 0.210 38.715 38.460 0.075 0.000 1.281 217 Y HN -0.007 nan 8.280 nan 0.000 0.488 218 D N 0.232 120.803 120.400 0.286 0.000 2.478 218 D HA 0.309 4.957 4.640 0.013 0.000 0.234 218 D C 1.098 177.489 176.300 0.152 0.000 1.154 218 D CA 1.850 55.953 54.000 0.172 0.000 0.874 218 D CB 0.306 41.169 40.800 0.106 0.000 1.198 218 D HN 0.862 nan 8.370 nan 0.000 0.455 219 G N 1.759 110.636 108.800 0.129 0.000 2.198 219 G HA2 -0.321 3.647 3.960 0.013 0.000 0.260 219 G HA3 -0.321 3.647 3.960 0.013 0.000 0.260 219 G C -0.112 174.865 174.900 0.128 0.000 1.025 219 G CA 0.146 45.314 45.100 0.113 0.000 0.769 219 G HN 0.748 nan 8.290 nan 0.000 0.507 220 D N -0.195 120.298 120.400 0.155 0.000 2.740 220 D HA -0.137 4.511 4.640 0.013 0.000 0.231 220 D C 0.618 176.992 176.300 0.124 0.000 1.194 220 D CA 1.842 55.927 54.000 0.143 0.000 0.673 220 D CB -0.134 40.743 40.800 0.129 0.000 0.995 220 D HN 0.691 nan 8.370 nan 0.000 0.411 221 E N -0.374 119.919 120.200 0.155 0.000 2.281 221 E HA 0.689 5.047 4.350 0.013 0.000 0.257 221 E C 1.143 177.848 176.600 0.174 0.000 0.971 221 E CA -0.109 56.395 56.400 0.173 0.000 0.839 221 E CB 1.584 31.411 29.700 0.210 0.000 1.238 221 E HN 0.352 nan 8.360 nan 0.000 0.412 222 G N 1.361 110.281 108.800 0.200 0.000 2.760 222 G HA2 -0.157 3.810 3.960 0.013 0.000 0.246 222 G HA3 -0.157 3.810 3.960 0.013 0.000 0.246 222 G C -2.561 172.320 174.900 -0.032 0.000 1.359 222 G CA -0.568 44.601 45.100 0.115 0.000 0.861 222 G HN 0.434 nan 8.290 nan 0.000 0.541 223 P HA 0.230 nan 4.420 nan 0.000 0.274 223 P C -0.279 176.960 177.300 -0.101 0.000 1.246 223 P CA -0.544 62.511 63.100 -0.074 0.000 0.795 223 P CB 0.585 32.240 31.700 -0.075 0.000 1.006 224 N N 0.026 118.692 118.700 -0.056 0.000 2.503 224 N HA 0.217 4.964 4.740 0.013 0.000 0.267 224 N C 0.604 176.077 175.510 -0.062 0.000 1.214 224 N CA 0.386 53.414 53.050 -0.037 0.000 0.959 224 N CB 0.646 39.130 38.487 -0.006 0.000 1.142 224 N HN 0.554 nan 8.380 nan 0.000 0.455 225 T N -3.577 110.966 114.554 -0.017 0.000 2.742 225 T HA 0.495 4.853 4.350 0.013 0.000 0.282 225 T C 1.094 175.851 174.700 0.095 0.000 1.025 225 T CA -0.637 61.470 62.100 0.011 0.000 1.020 225 T CB 1.021 69.946 68.868 0.094 0.000 1.317 225 T HN 0.310 nan 8.240 nan 0.000 0.538 226 G N -1.049 107.861 108.800 0.184 0.000 2.744 226 G HA2 0.473 4.441 3.960 0.013 0.000 0.211 226 G HA3 0.473 4.441 3.960 0.013 0.000 0.211 226 G C 0.824 175.807 174.900 0.139 0.000 1.143 226 G CA 0.017 45.211 45.100 0.157 0.000 0.788 226 G HN 1.669 nan 8.290 nan 0.000 0.534 227 G N -0.507 108.381 108.800 0.146 0.000 2.873 227 G HA2 0.125 4.093 3.960 0.013 0.000 0.507 227 G HA3 0.125 4.093 3.960 0.013 0.000 0.507 227 G C 0.132 175.096 174.900 0.107 0.000 1.440 227 G CA -0.526 44.647 45.100 0.121 0.000 1.016 227 G HN -0.056 nan 8.290 nan 0.000 0.615 228 M N 0.827 120.498 119.600 0.118 0.000 2.371 228 M HA 0.340 4.828 4.480 0.013 0.000 0.246 228 M C 1.095 177.424 176.300 0.047 0.000 1.103 228 M CA 0.993 56.341 55.300 0.080 0.000 1.010 228 M CB 0.300 32.968 32.600 0.114 0.000 1.457 228 M HN 1.589 nan 8.290 nan 0.000 0.486 229 G N -0.044 108.804 108.800 0.078 0.000 2.355 229 G HA2 0.622 4.590 3.960 0.013 0.000 0.296 229 G HA3 0.622 4.590 3.960 0.013 0.000 0.296 229 G C -2.153 172.835 174.900 0.148 0.000 1.507 229 G CA -0.158 44.975 45.100 0.056 0.000 0.823 229 G HN 0.347 nan 8.290 nan 0.000 0.569 230 A N -0.583 122.315 122.820 0.130 0.000 2.566 230 A HA 1.016 5.344 4.320 0.013 0.000 0.290 230 A C -1.481 176.199 177.584 0.161 0.000 1.071 230 A CA -0.249 51.848 52.037 0.101 0.000 0.658 230 A CB 1.258 20.262 19.000 0.006 0.000 1.285 230 A HN 2.403 nan 8.150 nan 0.000 0.427 231 Y N -1.905 118.438 120.300 0.072 0.000 2.656 231 Y HA 0.879 5.435 4.550 0.011 0.000 0.334 231 Y C -0.543 175.361 175.900 0.008 0.000 1.179 231 Y CA -0.624 57.499 58.100 0.038 0.000 1.050 231 Y CB 1.091 39.584 38.460 0.054 0.000 1.308 231 Y HN 1.383 nan 8.280 nan 0.000 0.456 232 S N 2.769 118.589 115.700 0.201 0.000 2.543 232 S HA 0.681 5.159 4.470 0.013 0.000 0.271 232 S C -3.143 171.509 174.600 0.087 0.000 1.148 232 S CA -1.302 56.940 58.200 0.070 0.000 0.914 232 S CB 2.010 65.193 63.200 -0.028 0.000 1.096 232 S HN 0.664 nan 8.310 nan 0.000 0.471 233 P HA 0.350 nan 4.420 nan 0.000 0.297 233 P C -0.956 176.387 177.300 0.071 0.000 1.303 233 P CA -0.441 62.644 63.100 -0.025 0.000 0.753 233 P CB 0.476 32.132 31.700 -0.074 0.000 1.281 234 V N 0.912 120.815 119.914 -0.017 0.000 2.289 234 V HA 0.147 4.275 4.120 0.013 0.000 0.272 234 V C -1.548 174.527 176.094 -0.032 0.000 1.026 234 V CA -1.298 61.026 62.300 0.040 0.000 0.807 234 V CB 0.618 32.391 31.823 -0.083 0.000 1.044 234 V HN 0.429 nan 8.190 nan 0.000 0.443 235 P HA -0.236 nan 4.420 nan 0.000 0.216 235 P C 1.702 178.970 177.300 -0.054 0.000 1.154 235 P CA 1.215 64.297 63.100 -0.031 0.000 0.865 235 P CB 0.180 31.871 31.700 -0.014 0.000 0.789 236 Q N -0.975 118.802 119.800 -0.037 0.000 2.488 236 Q HA -0.060 4.288 4.340 0.013 0.000 0.211 236 Q C 0.324 176.252 176.000 -0.119 0.000 0.967 236 Q CA 0.965 56.734 55.803 -0.056 0.000 0.926 236 Q CB -0.464 28.263 28.738 -0.019 0.000 0.992 236 Q HN 0.235 nan 8.270 nan 0.000 0.506 237 I N 3.418 123.873 120.570 -0.191 0.000 2.307 237 I HA 0.123 4.301 4.170 0.013 0.000 0.289 237 I C 0.518 176.477 176.117 -0.263 0.000 1.021 237 I CA -0.635 60.468 61.300 -0.328 0.000 1.224 237 I CB 0.912 38.551 38.000 -0.601 0.000 1.376 237 I HN 0.085 nan 8.210 nan 0.000 0.470 238 S N 4.541 120.120 115.700 -0.203 0.000 2.576 238 S HA 0.094 4.572 4.470 0.013 0.000 0.272 238 S C 0.869 175.374 174.600 -0.157 0.000 1.352 238 S CA -0.456 57.657 58.200 -0.144 0.000 1.021 238 S CB 1.155 64.297 63.200 -0.098 0.000 0.887 238 S HN 0.545 nan 8.310 nan 0.000 0.542 239 D N 1.332 121.665 120.400 -0.112 0.000 2.178 239 D HA -0.079 4.569 4.640 0.013 0.000 0.202 239 D C 1.627 177.888 176.300 -0.065 0.000 0.974 239 D CA 1.321 55.263 54.000 -0.096 0.000 0.841 239 D CB -0.212 40.550 40.800 -0.064 0.000 0.953 239 D HN 0.693 nan 8.370 nan 0.000 0.478 240 E N 0.377 120.546 120.200 -0.053 0.000 2.072 240 E HA -0.130 4.228 4.350 0.013 0.000 0.191 240 E C 1.861 178.451 176.600 -0.016 0.000 0.985 240 E CA 0.527 56.912 56.400 -0.025 0.000 0.801 240 E CB -0.190 29.498 29.700 -0.021 0.000 0.750 240 E HN 0.123 nan 8.360 nan 0.000 0.452 241 M N 0.036 119.604 119.600 -0.053 0.000 2.117 241 M HA -0.080 4.408 4.480 0.013 0.000 0.262 241 M C 2.017 178.323 176.300 0.010 0.000 1.065 241 M CA 1.427 56.704 55.300 -0.039 0.000 1.114 241 M CB -0.239 32.275 32.600 -0.143 0.000 1.361 241 M HN 0.163 nan 8.290 nan 0.000 0.408 242 M N -0.318 119.232 119.600 -0.083 0.000 2.080 242 M HA -0.228 4.260 4.480 0.013 0.000 0.260 242 M C 1.567 177.967 176.300 0.166 0.000 1.068 242 M CA 2.323 57.606 55.300 -0.029 0.000 1.109 242 M CB -1.195 31.281 32.600 -0.206 0.000 1.342 242 M HN 0.349 nan 8.290 nan 0.000 0.405 243 D N 0.002 120.456 120.400 0.089 0.000 2.144 243 D HA -0.034 4.614 4.640 0.013 0.000 0.199 243 D C 1.873 178.245 176.300 0.120 0.000 0.984 243 D CA 1.652 55.720 54.000 0.113 0.000 0.834 243 D CB 0.027 40.861 40.800 0.057 0.000 0.955 243 D HN 0.454 nan 8.370 nan 0.000 0.465 244 A N 0.347 123.229 122.820 0.103 0.000 1.933 244 A HA 0.043 4.371 4.320 0.013 0.000 0.218 244 A C 2.329 179.987 177.584 0.122 0.000 1.175 244 A CA 1.974 54.066 52.037 0.091 0.000 0.628 244 A CB -0.910 18.135 19.000 0.075 0.000 0.814 244 A HN 0.293 nan 8.150 nan 0.000 0.444 245 A N -0.498 122.449 122.820 0.212 0.000 1.902 245 A HA -0.014 4.313 4.320 0.013 0.000 0.217 245 A C 2.127 179.782 177.584 0.117 0.000 1.181 245 A CA 1.717 53.898 52.037 0.242 0.000 0.623 245 A CB -0.584 18.737 19.000 0.535 0.000 0.818 245 A HN 0.656 nan 8.150 nan 0.000 0.443 246 L N -0.370 120.964 121.223 0.185 0.000 2.027 246 L HA -0.096 4.252 4.340 0.013 0.000 0.206 246 L C 2.060 178.922 176.870 -0.014 0.000 1.074 246 L CA 2.262 57.107 54.840 0.009 0.000 0.745 246 L CB -0.513 41.643 42.059 0.161 0.000 0.898 246 L HN 0.340 nan 8.230 nan 0.000 0.433 247 E N -0.463 119.757 120.200 0.033 0.000 2.230 247 E HA 0.073 4.431 4.350 0.013 0.000 0.192 247 E C 1.969 178.574 176.600 0.009 0.000 0.987 247 E CA 1.044 57.453 56.400 0.015 0.000 0.841 247 E CB -0.143 29.574 29.700 0.027 0.000 0.783 247 E HN 0.587 nan 8.360 nan 0.000 0.481 248 A N -0.157 122.676 122.820 0.021 0.000 2.252 248 A HA 0.251 4.579 4.320 0.013 0.000 0.213 248 A C 1.866 179.458 177.584 0.014 0.000 1.188 248 A CA 0.091 52.140 52.037 0.020 0.000 0.863 248 A CB 0.214 19.232 19.000 0.030 0.000 0.893 248 A HN 0.082 nan 8.150 nan 0.000 0.495 249 I N -1.735 118.836 120.570 0.002 0.000 3.674 249 I HA 0.090 4.268 4.170 0.013 0.000 0.248 249 I C 1.994 178.106 176.117 -0.008 0.000 1.134 249 I CA 0.145 61.450 61.300 0.008 0.000 1.519 249 I CB -0.291 37.700 38.000 -0.015 0.000 1.598 249 I HN 0.125 nan 8.210 nan 0.000 0.442 250 L N 0.972 122.138 121.223 -0.095 0.000 1.994 250 L HA -0.169 4.179 4.340 0.013 0.000 0.208 250 L C 2.789 179.570 176.870 -0.148 0.000 1.071 250 L CA 1.742 56.486 54.840 -0.160 0.000 0.745 250 L CB -0.614 41.238 42.059 -0.345 0.000 0.892 250 L HN 0.202 nan 8.230 nan 0.000 0.431 251 R N -0.389 120.039 120.500 -0.119 0.000 2.081 251 R HA -0.144 4.204 4.340 0.013 0.000 0.235 251 R C -0.228 176.012 176.300 -0.100 0.000 1.131 251 R CA 1.463 57.504 56.100 -0.099 0.000 0.960 251 R CB -1.447 28.812 30.300 -0.068 0.000 0.856 251 R HN 0.351 nan 8.270 nan 0.000 0.436 252 P HA -0.074 nan 4.420 nan 0.000 0.217 252 P C 0.869 178.071 177.300 -0.164 0.000 1.151 252 P CA 1.511 64.560 63.100 -0.085 0.000 0.828 252 P CB 0.051 31.735 31.700 -0.028 0.000 0.788 253 A N 0.082 122.800 122.820 -0.170 0.000 1.898 253 A HA -0.073 4.254 4.320 0.013 0.000 0.216 253 A C 2.293 179.675 177.584 -0.337 0.000 1.181 253 A CA 1.935 53.797 52.037 -0.292 0.000 0.620 253 A CB -1.571 17.207 19.000 -0.370 0.000 0.819 253 A HN 0.179 nan 8.150 nan 0.000 0.442 254 A N -0.028 122.631 122.820 -0.269 0.000 1.902 254 A HA -0.150 4.178 4.320 0.013 0.000 0.217 254 A C 2.103 179.583 177.584 -0.173 0.000 1.181 254 A CA 1.780 53.689 52.037 -0.213 0.000 0.623 254 A CB -0.394 18.516 19.000 -0.149 0.000 0.818 254 A HN 0.547 nan 8.150 nan 0.000 0.443 255 K N -0.276 120.016 120.400 -0.180 0.000 2.103 255 K HA 0.041 4.368 4.320 0.013 0.000 0.204 255 K C 2.293 178.716 176.600 -0.296 0.000 1.052 255 K CA 0.929 57.112 56.287 -0.172 0.000 0.945 255 K CB -0.283 32.140 32.500 -0.127 0.000 0.722 255 K HN 0.425 nan 8.250 nan 0.000 0.443 256 A N 1.630 124.158 122.820 -0.488 0.000 1.877 256 A HA -0.134 4.194 4.320 0.013 0.000 0.216 256 A C 2.140 179.414 177.584 -0.517 0.000 1.186 256 A CA 1.244 52.711 52.037 -0.949 0.000 0.620 256 A CB -0.676 17.671 19.000 -1.089 0.000 0.822 256 A HN 0.142 nan 8.150 nan 0.000 0.443 257 L N -0.812 120.229 121.223 -0.304 0.000 2.046 257 L HA -0.209 4.139 4.340 0.013 0.000 0.208 257 L C 3.101 179.934 176.870 -0.061 0.000 1.077 257 L CA 1.119 55.889 54.840 -0.116 0.000 0.747 257 L CB -0.524 41.496 42.059 -0.064 0.000 0.896 257 L HN 0.451 nan 8.230 nan 0.000 0.432 258 A N -0.112 122.660 122.820 -0.080 0.000 1.898 258 A HA -0.127 4.201 4.320 0.013 0.000 0.216 258 A C 2.495 180.061 177.584 -0.030 0.000 1.181 258 A CA 1.572 53.587 52.037 -0.036 0.000 0.620 258 A CB -0.658 18.323 19.000 -0.033 0.000 0.819 258 A HN 0.395 nan 8.150 nan 0.000 0.442 259 A N -0.636 122.144 122.820 -0.066 0.000 2.015 259 A HA -0.076 4.251 4.320 0.013 0.000 0.219 259 A C 1.650 179.262 177.584 0.047 0.000 1.163 259 A CA 1.430 53.464 52.037 -0.006 0.000 0.646 259 A CB -0.241 18.759 19.000 -0.000 0.000 0.806 259 A HN 0.397 nan 8.150 nan 0.000 0.448 260 E N -0.917 119.303 120.200 0.034 0.000 2.445 260 E HA 0.199 4.557 4.350 0.013 0.000 0.189 260 E C 1.066 177.704 176.600 0.064 0.000 1.069 260 E CA 0.545 56.999 56.400 0.090 0.000 0.871 260 E CB -0.316 29.467 29.700 0.138 0.000 0.991 260 E HN 0.739 nan 8.360 nan 0.000 0.481 261 G N 2.228 111.049 108.800 0.036 0.000 2.147 261 G HA2 -0.342 3.626 3.960 0.013 0.000 0.244 261 G HA3 -0.342 3.626 3.960 0.013 0.000 0.244 261 G C 0.459 175.367 174.900 0.013 0.000 1.005 261 G CA 0.216 45.329 45.100 0.022 0.000 0.713 261 G HN 0.275 nan 8.290 nan 0.000 0.515 262 R N 0.472 120.984 120.500 0.020 0.000 2.881 262 R HA 0.247 4.595 4.340 0.013 0.000 0.331 262 R C -2.488 173.828 176.300 0.026 0.000 1.207 262 R CA -1.397 54.713 56.100 0.015 0.000 1.265 262 R CB 1.255 31.581 30.300 0.043 0.000 1.351 262 R HN 0.296 nan 8.270 nan 0.000 0.613 263 P HA -0.159 nan 4.420 nan 0.000 0.262 263 P C -0.642 176.688 177.300 0.051 0.000 1.182 263 P CA 0.477 63.597 63.100 0.034 0.000 0.761 263 P CB 0.505 32.216 31.700 0.018 0.000 0.795 264 F N 4.728 124.635 119.950 -0.071 0.000 2.404 264 F HA 0.485 5.020 4.527 0.013 0.000 0.339 264 F C -0.474 175.278 175.800 -0.080 0.000 1.105 264 F CA -0.867 57.078 58.000 -0.091 0.000 1.087 264 F CB 1.119 40.050 39.000 -0.115 0.000 1.143 264 F HN 0.172 nan 8.300 nan 0.000 0.491 265 L N 6.126 127.136 121.223 -0.355 0.000 2.410 265 L HA 0.918 5.266 4.340 0.013 0.000 0.270 265 L C -0.375 176.127 176.870 -0.613 0.000 0.983 265 L CA 0.335 55.036 54.840 -0.230 0.000 0.822 265 L CB 1.483 43.426 42.059 -0.194 0.000 1.285 265 L HN 0.901 nan 8.230 nan 0.000 0.409 266 G N 2.779 111.240 108.800 -0.564 0.000 2.255 266 G HA2 0.091 4.059 3.960 0.013 0.000 0.216 266 G HA3 0.091 4.059 3.960 0.013 0.000 0.216 266 G C -1.671 173.122 174.900 -0.177 0.000 1.307 266 G CA -0.385 44.040 45.100 -1.125 0.000 1.162 266 G HN 0.716 nan 8.290 nan 0.000 0.494 267 V N 1.066 120.952 119.914 -0.047 0.000 2.370 267 V HA 0.622 4.750 4.120 0.013 0.000 0.283 267 V C -0.168 176.008 176.094 0.136 0.000 1.023 267 V CA -0.487 61.841 62.300 0.047 0.000 0.857 267 V CB 1.208 32.805 31.823 -0.376 0.000 0.985 267 V HN 0.864 nan 8.190 nan 0.000 0.443 268 L N 6.663 127.867 121.223 -0.032 0.000 2.265 268 L HA 0.434 4.782 4.340 0.013 0.000 0.289 268 L C -0.796 176.085 176.870 0.018 0.000 1.033 268 L CA -0.105 54.585 54.840 -0.250 0.000 0.814 268 L CB 0.627 42.323 42.059 -0.605 0.000 1.203 268 L HN 0.675 nan 8.230 nan 0.000 0.423 269 Y N 5.406 125.690 120.300 -0.027 0.000 2.342 269 Y HA 0.715 5.272 4.550 0.012 0.000 0.338 269 Y C -0.405 175.520 175.900 0.041 0.000 0.965 269 Y CA -1.216 56.895 58.100 0.017 0.000 1.159 269 Y CB 1.213 39.697 38.460 0.041 0.000 1.157 269 Y HN 0.799 nan 8.280 nan 0.000 0.486 270 A N 4.732 127.773 122.820 0.368 0.000 2.260 270 A HA 0.567 4.895 4.320 0.013 0.000 0.314 270 A C 0.055 177.621 177.584 -0.030 0.000 1.257 270 A CA -0.348 51.667 52.037 -0.038 0.000 0.871 270 A CB 0.471 19.377 19.000 -0.156 0.000 1.166 270 A HN 0.986 nan 8.150 nan 0.000 0.522 271 G N 2.327 110.952 108.800 -0.290 0.000 2.350 271 G HA2 0.534 4.502 3.960 0.013 0.000 0.306 271 G HA3 0.534 4.502 3.960 0.013 0.000 0.306 271 G C -0.405 174.282 174.900 -0.355 0.000 1.094 271 G CA -0.240 44.730 45.100 -0.217 0.000 0.953 271 G HN 0.660 nan 8.290 nan 0.000 0.420 272 L N 1.514 122.458 121.223 -0.465 0.000 2.303 272 L HA 0.721 5.069 4.340 0.013 0.000 0.266 272 L C -0.250 176.379 176.870 -0.401 0.000 1.011 272 L CA -1.288 53.211 54.840 -0.569 0.000 0.818 272 L CB 2.421 43.895 42.059 -0.975 0.000 1.326 272 L HN 0.434 nan 8.230 nan 0.000 0.435 273 M N 1.644 121.117 119.600 -0.211 0.000 2.197 273 M HA 0.581 5.068 4.480 0.013 0.000 0.301 273 M C -0.897 175.469 176.300 0.111 0.000 0.987 273 M CA -0.400 54.881 55.300 -0.031 0.000 0.921 273 M CB 1.739 34.294 32.600 -0.074 0.000 1.569 273 M HN 0.549 nan 8.290 nan 0.000 0.431 274 A N 3.863 126.832 122.820 0.249 0.000 2.415 274 A HA 0.579 4.906 4.320 0.013 0.000 0.309 274 A C 0.237 177.862 177.584 0.069 0.000 1.356 274 A CA -0.083 52.079 52.037 0.209 0.000 0.998 274 A CB -0.766 18.312 19.000 0.130 0.000 1.145 274 A HN 0.865 nan 8.150 nan 0.000 0.545 275 T N -1.132 113.447 114.554 0.041 0.000 2.923 275 T HA 0.601 4.958 4.350 0.013 0.000 0.281 275 T C 1.248 175.951 174.700 0.004 0.000 0.995 275 T CA -0.026 62.076 62.100 0.003 0.000 0.985 275 T CB 1.427 70.285 68.868 -0.016 0.000 1.114 275 T HN 0.909 nan 8.240 nan 0.000 0.548 276 A N 0.749 123.566 122.820 -0.005 0.000 2.067 276 A HA 0.007 4.335 4.320 0.013 0.000 0.219 276 A C 1.847 179.432 177.584 0.001 0.000 1.158 276 A CA 0.772 52.807 52.037 -0.003 0.000 0.661 276 A CB -0.763 18.234 19.000 -0.005 0.000 0.801 276 A HN 0.826 nan 8.150 nan 0.000 0.452 277 N N -0.168 118.533 118.700 0.001 0.000 2.270 277 N HA 0.300 5.048 4.740 0.013 0.000 0.198 277 N C 0.760 176.277 175.510 0.011 0.000 1.117 277 N CA 0.951 54.003 53.050 0.004 0.000 0.845 277 N CB 0.607 39.094 38.487 0.001 0.000 0.980 277 N HN 0.591 nan 8.380 nan 0.000 0.486 278 G N 1.660 110.471 108.800 0.018 0.000 2.434 278 G HA2 -0.137 3.830 3.960 0.013 0.000 0.671 278 G HA3 -0.137 3.830 3.960 0.013 0.000 0.671 278 G C -3.270 171.662 174.900 0.054 0.000 1.280 278 G CA -1.053 44.068 45.100 0.034 0.000 0.975 278 G HN -0.046 nan 8.290 nan 0.000 0.510 279 P HA 0.412 nan 4.420 nan 0.000 0.279 279 P C -0.899 176.415 177.300 0.024 0.000 1.239 279 P CA 0.155 63.324 63.100 0.114 0.000 0.789 279 P CB 1.161 32.989 31.700 0.212 0.000 0.933 280 K N 1.490 121.873 120.400 -0.030 0.000 2.468 280 K HA 0.405 4.733 4.320 0.013 0.000 0.252 280 K C -0.787 175.714 176.600 -0.165 0.000 0.932 280 K CA -1.142 55.098 56.287 -0.078 0.000 0.794 280 K CB 2.422 34.888 32.500 -0.058 0.000 1.241 280 K HN 0.149 nan 8.250 nan 0.000 0.428 281 V N 4.492 124.278 119.914 -0.213 0.000 2.555 281 V HA 0.077 4.204 4.120 0.013 0.000 0.286 281 V C 1.369 177.290 176.094 -0.289 0.000 1.044 281 V CA 0.254 62.339 62.300 -0.358 0.000 1.026 281 V CB 0.574 32.082 31.823 -0.524 0.000 0.981 281 V HN 0.762 nan 8.190 nan 0.000 0.480 282 I N 2.277 122.661 120.570 -0.309 0.000 2.556 282 I HA 0.165 4.343 4.170 0.013 0.000 0.251 282 I C 0.933 176.907 176.117 -0.238 0.000 1.105 282 I CA 0.679 61.849 61.300 -0.216 0.000 1.436 282 I CB 0.351 38.241 38.000 -0.184 0.000 1.139 282 I HN 0.826 nan 8.210 nan 0.000 0.438 283 E N 0.143 120.138 120.200 -0.341 0.000 2.416 283 E HA 0.266 4.624 4.350 0.013 0.000 0.280 283 E C -1.926 174.402 176.600 -0.454 0.000 1.055 283 E CA -0.588 55.626 56.400 -0.311 0.000 0.825 283 E CB 1.857 31.437 29.700 -0.201 0.000 1.312 283 E HN -0.137 nan 8.360 nan 0.000 0.452 284 F N 0.725 120.551 119.950 -0.206 0.000 2.522 284 F HA 0.529 5.065 4.527 0.015 0.000 0.324 284 F C 0.362 176.022 175.800 -0.234 0.000 1.077 284 F CA -0.563 57.304 58.000 -0.221 0.000 0.944 284 F CB 1.905 40.808 39.000 -0.163 0.000 1.175 284 F HN 0.274 nan 8.300 nan 0.000 0.468 285 N N 0.815 119.500 118.700 -0.026 0.000 2.240 285 N HA 0.493 5.240 4.740 0.013 0.000 0.302 285 N C -0.767 174.806 175.510 0.106 0.000 1.106 285 N CA -0.522 52.498 53.050 -0.050 0.000 0.778 285 N CB 2.210 40.533 38.487 -0.274 0.000 1.431 285 N HN 0.615 nan 8.380 nan 0.000 0.479 286 A N 1.459 124.373 122.820 0.156 0.000 2.684 286 A HA 0.321 4.649 4.320 0.013 0.000 0.288 286 A C 0.080 177.809 177.584 0.241 0.000 1.337 286 A CA 0.081 52.301 52.037 0.305 0.000 0.946 286 A CB -0.447 18.725 19.000 0.286 0.000 1.093 286 A HN 0.714 nan 8.150 nan 0.000 0.543 287 R N -3.302 117.316 120.500 0.196 0.000 2.789 287 R HA 0.469 4.817 4.340 0.013 0.000 0.279 287 R C -1.126 175.294 176.300 0.199 0.000 1.010 287 R CA -1.155 55.022 56.100 0.129 0.000 0.855 287 R CB -0.499 29.875 30.300 0.124 0.000 1.312 287 R HN -0.108 nan 8.270 nan 0.000 0.479 288 F N 0.932 121.002 119.950 0.201 0.000 2.607 288 F HA 0.414 4.948 4.527 0.012 0.000 0.374 288 F C 1.710 177.610 175.800 0.167 0.000 1.104 288 F CA 1.705 59.798 58.000 0.155 0.000 1.296 288 F CB 0.445 39.519 39.000 0.122 0.000 1.085 288 F HN 0.680 nan 8.300 nan 0.000 0.584 289 G N 1.770 110.751 108.800 0.301 0.000 2.507 289 G HA2 0.337 4.305 3.960 0.013 0.000 0.271 289 G HA3 0.337 4.305 3.960 0.013 0.000 0.271 289 G C -1.409 173.581 174.900 0.151 0.000 1.189 289 G CA -0.427 44.835 45.100 0.271 0.000 0.859 289 G HN 0.573 nan 8.290 nan 0.000 0.542 290 D N 0.539 121.028 120.400 0.148 0.000 2.696 290 D HA 0.314 4.962 4.640 0.013 0.000 0.251 290 D C -1.883 174.459 176.300 0.069 0.000 1.188 290 D CA -1.830 52.209 54.000 0.065 0.000 0.876 290 D CB 2.797 43.636 40.800 0.064 0.000 1.334 290 D HN 0.115 nan 8.370 nan 0.000 0.540 291 P HA 0.084 nan 4.420 nan 0.000 0.255 291 P C 0.484 177.759 177.300 -0.042 0.000 1.301 291 P CA 0.158 63.247 63.100 -0.019 0.000 0.817 291 P CB 0.726 32.418 31.700 -0.013 0.000 1.259 292 E N 1.177 121.352 120.200 -0.042 0.000 2.085 292 E HA -0.162 4.196 4.350 0.013 0.000 0.194 292 E C 2.295 178.853 176.600 -0.070 0.000 0.994 292 E CA 1.886 58.235 56.400 -0.085 0.000 0.801 292 E CB -0.952 28.628 29.700 -0.199 0.000 0.743 292 E HN 0.257 nan 8.360 nan 0.000 0.453 293 A N 0.558 123.330 122.820 -0.080 0.000 1.902 293 A HA -0.270 4.057 4.320 0.013 0.000 0.217 293 A C 2.030 179.469 177.584 -0.242 0.000 1.181 293 A CA 1.646 53.569 52.037 -0.190 0.000 0.623 293 A CB -0.509 18.288 19.000 -0.338 0.000 0.818 293 A HN 0.166 nan 8.150 nan 0.000 0.443 294 Q N -0.545 119.089 119.800 -0.276 0.000 2.291 294 Q HA -0.069 4.278 4.340 0.013 0.000 0.206 294 Q C 1.873 177.837 176.000 -0.059 0.000 0.976 294 Q CA 1.712 57.299 55.803 -0.361 0.000 0.875 294 Q CB -0.339 28.231 28.738 -0.280 0.000 0.927 294 Q HN 0.778 nan 8.270 nan 0.000 0.450 295 V N -5.450 114.454 119.914 -0.017 0.000 3.621 295 V HA 0.148 4.275 4.120 0.013 0.000 0.263 295 V C 1.527 177.668 176.094 0.080 0.000 1.272 295 V CA 0.162 62.492 62.300 0.050 0.000 1.080 295 V CB 0.188 32.037 31.823 0.043 0.000 0.816 295 V HN 0.070 nan 8.190 nan 0.000 0.451 296 V N 0.329 120.283 119.914 0.066 0.000 2.575 296 V HA 0.098 4.226 4.120 0.013 0.000 0.242 296 V C 2.470 178.738 176.094 0.290 0.000 1.045 296 V CA 1.544 63.932 62.300 0.147 0.000 1.065 296 V CB -0.072 31.810 31.823 0.097 0.000 0.717 296 V HN 0.419 nan 8.190 nan 0.000 0.467 297 L N 0.221 121.546 121.223 0.171 0.000 2.083 297 L HA -0.107 4.241 4.340 0.013 0.000 0.209 297 L C -0.266 176.758 176.870 0.256 0.000 1.083 297 L CA 1.629 56.574 54.840 0.175 0.000 0.752 297 L CB -1.657 40.419 42.059 0.027 0.000 0.899 297 L HN 0.367 nan 8.230 nan 0.000 0.433 298 P HA -0.108 nan 4.420 nan 0.000 0.226 298 P C 1.197 178.665 177.300 0.279 0.000 1.153 298 P CA 1.131 64.472 63.100 0.401 0.000 0.777 298 P CB 0.008 31.912 31.700 0.339 0.000 0.794 299 R N -1.458 119.221 120.500 0.298 0.000 2.276 299 R HA 0.126 4.473 4.340 0.013 0.000 0.196 299 R C 0.478 176.971 176.300 0.322 0.000 0.961 299 R CA -0.208 56.099 56.100 0.344 0.000 1.024 299 R CB -0.435 30.122 30.300 0.428 0.000 0.940 299 R HN 0.160 nan 8.270 nan 0.000 0.480 300 L N 2.147 123.439 121.223 0.117 0.000 2.369 300 L HA 0.043 4.391 4.340 0.013 0.000 0.279 300 L C 0.728 177.444 176.870 -0.257 0.000 1.108 300 L CA 0.575 55.165 54.840 -0.416 0.000 0.852 300 L CB 0.759 42.555 42.059 -0.440 0.000 1.169 300 L HN -0.108 nan 8.230 nan 0.000 0.452 301 K N 1.934 122.153 120.400 -0.301 0.000 2.137 301 K HA 0.083 4.411 4.320 0.013 0.000 0.202 301 K C 0.444 176.933 176.600 -0.185 0.000 1.052 301 K CA 0.506 56.689 56.287 -0.172 0.000 0.961 301 K CB -0.060 32.371 32.500 -0.116 0.000 0.741 301 K HN 0.665 nan 8.250 nan 0.000 0.452 302 T N 2.156 116.558 114.554 -0.254 0.000 2.940 302 T HA -0.064 4.294 4.350 0.013 0.000 0.309 302 T C -0.169 174.438 174.700 -0.154 0.000 1.056 302 T CA -0.016 61.976 62.100 -0.179 0.000 1.137 302 T CB 0.583 69.341 68.868 -0.184 0.000 0.976 302 T HN 0.119 nan 8.240 nan 0.000 0.547 303 D N 1.628 121.958 120.400 -0.117 0.000 2.434 303 D HA 0.016 4.664 4.640 0.013 0.000 0.252 303 D C 1.053 177.276 176.300 -0.129 0.000 1.185 303 D CA -0.415 53.511 54.000 -0.123 0.000 0.886 303 D CB 0.441 41.180 40.800 -0.102 0.000 1.148 303 D HN 0.322 nan 8.370 nan 0.000 0.483 304 L N 4.993 126.138 121.223 -0.129 0.000 2.012 304 L HA -0.171 4.177 4.340 0.013 0.000 0.210 304 L C 1.893 178.643 176.870 -0.200 0.000 1.073 304 L CA 1.605 56.380 54.840 -0.108 0.000 0.748 304 L CB -0.439 41.581 42.059 -0.064 0.000 0.891 304 L HN 0.530 nan 8.230 nan 0.000 0.431 305 V N -0.105 119.688 119.914 -0.201 0.000 2.295 305 V HA -0.315 3.813 4.120 0.013 0.000 0.246 305 V C 2.584 178.474 176.094 -0.341 0.000 1.049 305 V CA 2.034 64.178 62.300 -0.261 0.000 1.024 305 V CB -0.839 30.865 31.823 -0.199 0.000 0.648 305 V HN 0.647 nan 8.190 nan 0.000 0.447 306 E N 0.494 120.548 120.200 -0.243 0.000 2.085 306 E HA -0.261 4.097 4.350 0.013 0.000 0.194 306 E C 2.227 178.664 176.600 -0.272 0.000 0.994 306 E CA 1.545 57.823 56.400 -0.203 0.000 0.801 306 E CB -0.244 29.443 29.700 -0.022 0.000 0.743 306 E HN 0.553 nan 8.360 nan 0.000 0.453 307 A N 0.666 123.331 122.820 -0.258 0.000 1.883 307 A HA -0.160 4.168 4.320 0.013 0.000 0.217 307 A C 2.459 179.674 177.584 -0.615 0.000 1.186 307 A CA 1.669 53.522 52.037 -0.307 0.000 0.624 307 A CB -0.864 18.037 19.000 -0.166 0.000 0.822 307 A HN 0.241 nan 8.150 nan 0.000 0.444 308 V N 0.156 119.586 119.914 -0.806 0.000 2.332 308 V HA -0.279 3.849 4.120 0.013 0.000 0.248 308 V C 2.582 178.151 176.094 -0.875 0.000 1.055 308 V CA 2.075 63.675 62.300 -1.167 0.000 1.038 308 V CB -0.766 30.388 31.823 -1.116 0.000 0.651 308 V HN 0.568 nan 8.190 nan 0.000 0.450 309 L N -0.139 120.625 121.223 -0.766 0.000 2.093 309 L HA -0.123 4.225 4.340 0.013 0.000 0.208 309 L C 2.730 179.227 176.870 -0.621 0.000 1.085 309 L CA 1.433 55.772 54.840 -0.834 0.000 0.755 309 L CB -0.822 40.378 42.059 -1.432 0.000 0.904 309 L HN 0.356 nan 8.230 nan 0.000 0.435 310 A N -0.160 122.392 122.820 -0.448 0.000 1.902 310 A HA -0.151 4.176 4.320 0.013 0.000 0.217 310 A C 2.345 179.848 177.584 -0.135 0.000 1.181 310 A CA 1.819 53.840 52.037 -0.027 0.000 0.623 310 A CB -0.822 18.201 19.000 0.039 0.000 0.818 310 A HN 0.184 nan 8.150 nan 0.000 0.443 311 V N -0.064 119.617 119.914 -0.389 0.000 2.295 311 V HA -0.326 3.802 4.120 0.013 0.000 0.246 311 V C 2.639 178.691 176.094 -0.069 0.000 1.049 311 V CA 2.297 64.371 62.300 -0.377 0.000 1.024 311 V CB -0.733 30.776 31.823 -0.524 0.000 0.648 311 V HN 0.581 nan 8.190 nan 0.000 0.447 312 M N -0.339 119.187 119.600 -0.123 0.000 2.213 312 M HA -0.166 4.322 4.480 0.013 0.000 0.263 312 M C 1.435 177.751 176.300 0.027 0.000 1.062 312 M CA 1.509 56.805 55.300 -0.007 0.000 1.105 312 M CB -0.440 32.122 32.600 -0.064 0.000 1.385 312 M HN 0.318 nan 8.290 nan 0.000 0.417 313 D N -0.356 120.061 120.400 0.029 0.000 2.340 313 D HA 0.111 4.759 4.640 0.013 0.000 0.220 313 D C 1.234 177.607 176.300 0.121 0.000 1.039 313 D CA 0.701 54.758 54.000 0.095 0.000 0.866 313 D CB 0.136 41.036 40.800 0.168 0.000 0.913 313 D HN 0.492 nan 8.370 nan 0.000 0.523 314 G N 1.657 110.542 108.800 0.143 0.000 2.198 314 G HA2 -0.332 3.635 3.960 0.013 0.000 0.260 314 G HA3 -0.332 3.635 3.960 0.013 0.000 0.260 314 G C 0.258 175.286 174.900 0.213 0.000 1.025 314 G CA 0.212 45.430 45.100 0.197 0.000 0.769 314 G HN 0.287 nan 8.290 nan 0.000 0.507 315 K N 0.194 120.725 120.400 0.217 0.000 2.126 315 K HA 0.410 4.738 4.320 0.013 0.000 0.257 315 K C 0.402 177.167 176.600 0.275 0.000 1.007 315 K CA -0.732 55.676 56.287 0.202 0.000 0.928 315 K CB 0.739 33.348 32.500 0.183 0.000 1.013 315 K HN 0.131 nan 8.250 nan 0.000 0.473 316 E N 1.582 121.902 120.200 0.201 0.000 2.373 316 E HA 0.173 4.531 4.350 0.013 0.000 0.267 316 E C -0.682 176.064 176.600 0.243 0.000 1.032 316 E CA -0.147 56.378 56.400 0.207 0.000 0.889 316 E CB 0.679 30.450 29.700 0.118 0.000 0.984 316 E HN 0.256 nan 8.360 nan 0.000 0.425 317 L N 1.374 122.784 121.223 0.311 0.000 2.666 317 L HA 0.217 4.565 4.340 0.013 0.000 0.259 317 L C -1.251 175.791 176.870 0.286 0.000 0.919 317 L CA -0.119 54.883 54.840 0.270 0.000 0.927 317 L CB 1.968 44.176 42.059 0.249 0.000 1.423 317 L HN 0.513 nan 8.230 nan 0.000 0.426 318 E N 4.764 125.078 120.200 0.190 0.000 2.133 318 E HA 0.517 4.875 4.350 0.013 0.000 0.274 318 E C -1.297 175.393 176.600 0.150 0.000 0.930 318 E CA -0.694 55.816 56.400 0.184 0.000 0.770 318 E CB 1.099 30.880 29.700 0.134 0.000 1.104 318 E HN 0.723 nan 8.360 nan 0.000 0.403 319 L N 3.768 125.105 121.223 0.189 0.000 2.371 319 L HA 0.263 4.611 4.340 0.013 0.000 0.272 319 L C 0.288 177.115 176.870 -0.072 0.000 1.124 319 L CA -0.359 54.501 54.840 0.033 0.000 0.816 319 L CB 0.710 42.835 42.059 0.109 0.000 1.129 319 L HN 0.460 nan 8.230 nan 0.000 0.448 320 E N 1.981 122.000 120.200 -0.302 0.000 2.195 320 E HA 0.394 4.752 4.350 0.013 0.000 0.271 320 E C -1.427 174.866 176.600 -0.513 0.000 0.923 320 E CA -0.394 55.878 56.400 -0.214 0.000 0.790 320 E CB 1.889 31.536 29.700 -0.089 0.000 1.155 320 E HN 0.306 nan 8.360 nan 0.000 0.402 321 W N 0.435 121.762 121.300 0.045 0.000 2.844 321 W HA 0.313 4.982 4.660 0.015 0.000 0.340 321 W C 0.450 176.989 176.519 0.034 0.000 1.093 321 W CA -0.875 56.495 57.345 0.041 0.000 1.212 321 W CB 0.945 30.426 29.460 0.035 0.000 1.422 321 W HN 0.296 nan 8.180 nan 0.000 0.515 322 T N -2.097 112.610 114.554 0.255 0.000 2.860 322 T HA 0.091 4.449 4.350 0.013 0.000 0.299 322 T C 0.569 175.364 174.700 0.159 0.000 1.045 322 T CA -0.208 61.989 62.100 0.161 0.000 1.071 322 T CB 1.120 70.066 68.868 0.130 0.000 0.985 322 T HN 0.468 nan 8.240 nan 0.000 0.537 323 D N 0.489 120.951 120.400 0.105 0.000 2.234 323 D HA -0.010 4.638 4.640 0.013 0.000 0.205 323 D C 0.658 176.997 176.300 0.067 0.000 0.962 323 D CA 0.678 54.725 54.000 0.078 0.000 0.855 323 D CB 0.149 40.982 40.800 0.055 0.000 0.951 323 D HN 0.707 nan 8.370 nan 0.000 0.500 324 E N 0.834 121.077 120.200 0.070 0.000 2.437 324 E HA 0.278 4.636 4.350 0.013 0.000 0.263 324 E C -0.123 176.517 176.600 0.068 0.000 1.030 324 E CA -0.120 56.316 56.400 0.060 0.000 0.934 324 E CB 0.960 30.695 29.700 0.059 0.000 0.943 324 E HN 0.031 nan 8.360 nan 0.000 0.444 325 A N 2.219 125.069 122.820 0.050 0.000 2.269 325 A HA 0.572 4.900 4.320 0.013 0.000 0.319 325 A C -0.633 176.988 177.584 0.062 0.000 1.110 325 A CA -0.597 51.474 52.037 0.056 0.000 0.847 325 A CB 1.165 20.186 19.000 0.036 0.000 1.161 325 A HN 0.336 nan 8.150 nan 0.000 0.497 326 V N 0.959 120.921 119.914 0.081 0.000 2.686 326 V HA 0.542 4.670 4.120 0.013 0.000 0.306 326 V C -0.812 175.341 176.094 0.099 0.000 1.065 326 V CA -0.324 62.022 62.300 0.075 0.000 0.894 326 V CB 1.503 33.382 31.823 0.093 0.000 1.004 326 V HN 0.845 nan 8.190 nan 0.000 0.424 327 L N 3.642 124.901 121.223 0.059 0.000 2.408 327 L HA 1.000 5.348 4.340 0.013 0.000 0.268 327 L C 0.013 176.880 176.870 -0.006 0.000 0.986 327 L CA -0.017 54.872 54.840 0.082 0.000 0.820 327 L CB 2.013 44.100 42.059 0.046 0.000 1.303 327 L HN 0.784 nan 8.230 nan 0.000 0.411 328 G N 3.499 112.301 108.800 0.004 0.000 2.524 328 G HA2 0.645 4.613 3.960 0.013 0.000 0.310 328 G HA3 0.645 4.613 3.960 0.013 0.000 0.310 328 G C -1.796 173.038 174.900 -0.109 0.000 1.279 328 G CA -0.480 44.577 45.100 -0.071 0.000 0.974 328 G HN 0.433 nan 8.290 nan 0.000 0.484 329 V N 1.549 121.338 119.914 -0.208 0.000 2.487 329 V HA 0.399 4.527 4.120 0.013 0.000 0.298 329 V C 0.004 175.971 176.094 -0.213 0.000 1.028 329 V CA -0.767 61.398 62.300 -0.224 0.000 0.860 329 V CB 1.703 33.279 31.823 -0.412 0.000 0.991 329 V HN 0.582 nan 8.190 nan 0.000 0.427 330 V N 6.110 125.938 119.914 -0.144 0.000 2.498 330 V HA 0.357 4.485 4.120 0.013 0.000 0.279 330 V C -0.206 175.758 176.094 -0.216 0.000 1.048 330 V CA -0.350 61.845 62.300 -0.175 0.000 0.967 330 V CB 1.357 33.096 31.823 -0.141 0.000 0.988 330 V HN 0.593 nan 8.190 nan 0.000 0.473 331 L N 5.157 126.219 121.223 -0.268 0.000 2.272 331 L HA 0.757 5.105 4.340 0.013 0.000 0.289 331 L C 0.325 176.992 176.870 -0.337 0.000 1.032 331 L CA 0.349 55.030 54.840 -0.264 0.000 0.810 331 L CB 1.334 43.241 42.059 -0.253 0.000 1.205 331 L HN 0.776 nan 8.230 nan 0.000 0.422 332 A N 2.506 125.033 122.820 -0.490 0.000 2.384 332 A HA 0.933 5.260 4.320 0.013 0.000 0.312 332 A C -0.341 177.102 177.584 -0.235 0.000 1.113 332 A CA -0.548 51.185 52.037 -0.506 0.000 0.779 332 A CB 1.265 19.878 19.000 -0.645 0.000 1.307 332 A HN 0.723 nan 8.150 nan 0.000 0.436 333 A N 1.208 123.954 122.820 -0.124 0.000 2.440 333 A HA 0.426 4.754 4.320 0.013 0.000 0.251 333 A C 0.335 178.185 177.584 0.443 0.000 1.089 333 A CA -0.144 51.960 52.037 0.113 0.000 0.779 333 A CB -0.240 18.752 19.000 -0.013 0.000 1.022 333 A HN 0.731 nan 8.150 nan 0.000 0.492 334 K N 0.953 121.632 120.400 0.464 0.000 2.511 334 K HA 0.247 4.575 4.320 0.013 0.000 0.280 334 K C 1.282 178.094 176.600 0.354 0.000 1.008 334 K CA 1.351 57.884 56.287 0.410 0.000 1.050 334 K CB 0.122 32.759 32.500 0.228 0.000 0.889 334 K HN 1.312 nan 8.250 nan 0.000 0.484 335 G N 2.660 111.627 108.800 0.278 0.000 2.313 335 G HA2 -0.305 3.663 3.960 0.013 0.000 0.215 335 G HA3 -0.305 3.663 3.960 0.013 0.000 0.215 335 G C -0.170 174.947 174.900 0.361 0.000 1.023 335 G CA -0.111 45.150 45.100 0.269 0.000 0.626 335 G HN 0.652 nan 8.290 nan 0.000 0.503 336 Y N 4.644 125.182 120.300 0.397 0.000 2.683 336 Y HA 0.384 4.941 4.550 0.012 0.000 0.340 336 Y C -0.707 175.368 175.900 0.293 0.000 1.245 336 Y CA -0.177 58.126 58.100 0.337 0.000 1.485 336 Y CB 0.941 39.522 38.460 0.201 0.000 1.328 336 Y HN 0.105 nan 8.280 nan 0.000 0.603 337 P HA 0.098 nan 4.420 nan 0.000 0.253 337 P C 0.311 177.498 177.300 -0.188 0.000 1.281 337 P CA 0.671 63.196 63.100 -0.959 0.000 0.792 337 P CB 0.005 31.178 31.700 -0.877 0.000 1.193 338 G N 0.567 109.374 108.800 0.013 0.000 2.630 338 G HA2 0.495 4.462 3.960 0.013 0.000 0.223 338 G HA3 0.495 4.462 3.960 0.013 0.000 0.223 338 G C -0.488 174.514 174.900 0.170 0.000 1.434 338 G CA -0.296 44.851 45.100 0.078 0.000 1.057 338 G HN 0.237 nan 8.290 nan 0.000 0.570 339 A N -0.725 122.152 122.820 0.095 0.000 2.477 339 A HA 0.559 4.887 4.320 0.013 0.000 0.246 339 A C -0.605 177.058 177.584 0.130 0.000 1.078 339 A CA 0.122 52.174 52.037 0.024 0.000 0.770 339 A CB -0.545 18.452 19.000 -0.006 0.000 1.011 339 A HN 1.155 nan 8.150 nan 0.000 0.494 340 Y N -0.289 120.093 120.300 0.137 0.000 2.581 340 Y HA 0.769 5.327 4.550 0.013 0.000 0.345 340 Y C -0.407 175.568 175.900 0.126 0.000 1.036 340 Y CA -1.563 56.633 58.100 0.160 0.000 1.042 340 Y CB 1.065 39.664 38.460 0.231 0.000 1.289 340 Y HN 0.517 nan 8.280 nan 0.000 0.471 341 E N 2.108 122.509 120.200 0.334 0.000 2.248 341 E HA 0.501 4.859 4.350 0.013 0.000 0.272 341 E C -0.846 175.946 176.600 0.320 0.000 1.008 341 E CA -0.741 55.796 56.400 0.228 0.000 0.856 341 E CB 1.801 31.598 29.700 0.162 0.000 1.120 341 E HN 0.793 nan 8.360 nan 0.000 0.397 342 R N -0.830 119.806 120.500 0.228 0.000 2.902 342 R HA 0.641 4.988 4.340 0.013 0.000 0.258 342 R C 0.601 176.998 176.300 0.161 0.000 1.071 342 R CA -0.443 55.792 56.100 0.224 0.000 1.024 342 R CB 1.376 31.803 30.300 0.211 0.000 1.184 342 R HN 0.694 nan 8.270 nan 0.000 0.492 343 G N -0.475 108.429 108.800 0.173 0.000 2.157 343 G HA2 -0.249 3.719 3.960 0.013 0.000 0.239 343 G HA3 -0.249 3.719 3.960 0.013 0.000 0.239 343 G C 0.003 175.056 174.900 0.254 0.000 0.982 343 G CA -0.032 45.159 45.100 0.151 0.000 0.650 343 G HN 0.807 nan 8.290 nan 0.000 0.527 344 A N 0.055 123.028 122.820 0.255 0.000 2.363 344 A HA 0.650 4.978 4.320 0.013 0.000 0.270 344 A C 0.448 178.201 177.584 0.281 0.000 1.121 344 A CA 0.285 52.465 52.037 0.238 0.000 0.800 344 A CB 0.501 19.602 19.000 0.168 0.000 1.052 344 A HN 0.543 nan 8.150 nan 0.000 0.493 345 E N 1.569 121.904 120.200 0.225 0.000 2.338 345 E HA 0.351 4.709 4.350 0.013 0.000 0.272 345 E C -0.977 175.604 176.600 -0.032 0.000 1.029 345 E CA -0.101 56.281 56.400 -0.029 0.000 0.872 345 E CB 0.395 30.056 29.700 -0.065 0.000 1.015 345 E HN 0.549 nan 8.360 nan 0.000 0.417 346 I N 5.117 125.641 120.570 -0.078 0.000 2.330 346 I HA 0.333 4.511 4.170 0.013 0.000 0.289 346 I C 0.272 176.378 176.117 -0.018 0.000 1.001 346 I CA -0.451 60.834 61.300 -0.025 0.000 1.193 346 I CB 1.190 39.177 38.000 -0.021 0.000 1.345 346 I HN 0.346 nan 8.210 nan 0.000 0.461 347 R N 3.519 124.007 120.500 -0.020 0.000 2.732 347 R HA 0.649 4.997 4.340 0.013 0.000 0.278 347 R C 0.754 177.036 176.300 -0.029 0.000 0.976 347 R CA -0.317 55.778 56.100 -0.007 0.000 0.963 347 R CB 1.693 31.993 30.300 -0.000 0.000 1.150 347 R HN 0.894 nan 8.270 nan 0.000 0.478 348 G N 0.707 109.494 108.800 -0.022 0.000 2.175 348 G HA2 -0.242 3.726 3.960 0.013 0.000 0.244 348 G HA3 -0.242 3.726 3.960 0.013 0.000 0.244 348 G C 0.674 175.523 174.900 -0.085 0.000 0.982 348 G CA -0.036 45.037 45.100 -0.046 0.000 0.641 348 G HN 0.516 nan 8.290 nan 0.000 0.527 349 L N 0.535 121.688 121.223 -0.115 0.000 2.265 349 L HA 0.015 4.363 4.340 0.013 0.000 0.215 349 L C 1.909 178.712 176.870 -0.111 0.000 1.117 349 L CA 1.584 56.307 54.840 -0.193 0.000 0.782 349 L CB -0.296 41.536 42.059 -0.378 0.000 0.914 349 L HN 0.197 nan 8.230 nan 0.000 0.441 350 D N -0.087 120.292 120.400 -0.036 0.000 2.349 350 D HA -0.032 4.616 4.640 0.013 0.000 0.224 350 D C 1.898 178.181 176.300 -0.029 0.000 1.029 350 D CA 0.445 54.440 54.000 -0.009 0.000 0.879 350 D CB 0.194 41.014 40.800 0.033 0.000 0.906 350 D HN 0.382 nan 8.370 nan 0.000 0.528 351 R N -0.014 120.458 120.500 -0.047 0.000 2.254 351 R HA 0.167 4.515 4.340 0.013 0.000 0.195 351 R C 0.528 176.789 176.300 -0.065 0.000 0.957 351 R CA -0.196 55.876 56.100 -0.046 0.000 1.024 351 R CB 0.457 30.732 30.300 -0.042 0.000 0.952 351 R HN 0.029 nan 8.270 nan 0.000 0.484 352 I N 1.072 121.586 120.570 -0.093 0.000 2.692 352 I HA -0.084 4.094 4.170 0.013 0.000 0.284 352 I C 0.920 176.976 176.117 -0.102 0.000 1.159 352 I CA 0.411 61.641 61.300 -0.117 0.000 1.423 352 I CB 1.087 38.986 38.000 -0.168 0.000 1.380 352 I HN -0.047 nan 8.210 nan 0.000 0.580 353 S N 6.114 121.754 115.700 -0.100 0.000 2.573 353 S HA 0.144 4.622 4.470 0.013 0.000 0.277 353 S C -1.538 173.004 174.600 -0.097 0.000 1.346 353 S CA -0.831 57.319 58.200 -0.084 0.000 1.034 353 S CB 0.572 63.726 63.200 -0.077 0.000 0.879 353 S HN 0.422 nan 8.310 nan 0.000 0.528 354 P HA 0.042 nan 4.420 nan 0.000 0.226 354 P C 0.343 177.595 177.300 -0.080 0.000 1.153 354 P CA 0.666 63.725 63.100 -0.068 0.000 0.777 354 P CB 0.114 31.793 31.700 -0.035 0.000 0.794 355 D N -0.747 119.607 120.400 -0.077 0.000 2.347 355 D HA 0.062 4.710 4.640 0.013 0.000 0.213 355 D C 0.911 177.133 176.300 -0.130 0.000 0.985 355 D CA 0.310 54.266 54.000 -0.074 0.000 0.879 355 D CB -0.011 40.760 40.800 -0.048 0.000 0.919 355 D HN 0.093 nan 8.370 nan 0.000 0.526 356 A N 0.945 123.662 122.820 -0.171 0.000 2.388 356 A HA 0.418 4.746 4.320 0.013 0.000 0.257 356 A C 0.106 177.467 177.584 -0.372 0.000 1.095 356 A CA -0.284 51.610 52.037 -0.238 0.000 0.791 356 A CB 0.332 19.196 19.000 -0.227 0.000 1.029 356 A HN 0.133 nan 8.150 nan 0.000 0.489 357 L N 2.841 123.775 121.223 -0.481 0.000 2.255 357 L HA 0.346 4.693 4.340 0.013 0.000 0.289 357 L C -0.620 175.686 176.870 -0.939 0.000 1.046 357 L CA -0.460 53.866 54.840 -0.857 0.000 0.816 357 L CB 0.785 42.314 42.059 -0.884 0.000 1.197 357 L HN 0.603 nan 8.230 nan 0.000 0.427 358 L N 4.819 125.469 121.223 -0.955 0.000 2.301 358 L HA 0.508 4.856 4.340 0.013 0.000 0.278 358 L C -0.962 175.443 176.870 -0.776 0.000 1.022 358 L CA 0.094 54.503 54.840 -0.718 0.000 0.854 358 L CB 0.505 42.280 42.059 -0.473 0.000 1.226 358 L HN 0.163 nan 8.230 nan 0.000 0.429 359 F N 3.348 123.060 119.950 -0.396 0.000 2.404 359 F HA 0.393 4.927 4.527 0.012 0.000 0.354 359 F C 0.316 176.081 175.800 -0.059 0.000 1.122 359 F CA -0.525 57.279 58.000 -0.327 0.000 1.080 359 F CB 0.572 39.375 39.000 -0.328 0.000 1.131 359 F HN 0.435 nan 8.300 nan 0.000 0.471 360 H N 1.638 120.924 119.070 0.360 0.000 2.690 360 H HA 0.492 5.056 4.556 0.014 0.000 0.314 360 H C 0.518 175.917 175.328 0.118 0.000 1.069 360 H CA 0.117 56.246 56.048 0.136 0.000 1.436 360 H CB 1.291 31.101 29.762 0.081 0.000 1.462 360 H HN 0.752 nan 8.280 nan 0.000 0.511 361 A N 2.964 125.844 122.820 0.100 0.000 2.070 361 A HA 0.300 4.627 4.320 0.013 0.000 0.221 361 A C 1.622 179.251 177.584 0.074 0.000 1.603 361 A CA 0.605 52.677 52.037 0.058 0.000 0.639 361 A CB -0.501 18.476 19.000 -0.038 0.000 1.235 361 A HN 0.723 nan 8.150 nan 0.000 0.518 362 G N 1.012 109.826 108.800 0.023 0.000 4.699 362 G HA2 0.461 4.429 3.960 0.013 0.000 0.308 362 G HA3 0.461 4.429 3.960 0.013 0.000 0.308 362 G C 0.022 174.977 174.900 0.092 0.000 1.399 362 G CA 0.525 45.650 45.100 0.041 0.000 1.221 362 G HN 0.724 nan 8.290 nan 0.000 0.596 363 T N -2.232 112.430 114.554 0.181 0.000 2.940 363 T HA 0.747 5.105 4.350 0.013 0.000 0.288 363 T C -0.612 174.292 174.700 0.341 0.000 1.033 363 T CA -0.915 61.361 62.100 0.295 0.000 1.033 363 T CB 3.106 72.237 68.868 0.438 0.000 1.079 363 T HN 0.166 nan 8.240 nan 0.000 0.496 364 K N 0.566 121.196 120.400 0.383 0.000 2.464 364 K HA 0.445 4.773 4.320 0.013 0.000 0.253 364 K C -1.127 175.601 176.600 0.213 0.000 0.933 364 K CA -0.907 55.538 56.287 0.264 0.000 0.801 364 K CB 1.611 34.228 32.500 0.196 0.000 1.271 364 K HN 0.459 nan 8.250 nan 0.000 0.430 365 R N 2.627 123.111 120.500 -0.027 0.000 2.338 365 R HA 0.318 4.666 4.340 0.013 0.000 0.317 365 R C -1.057 175.181 176.300 -0.103 0.000 0.968 365 R CA -0.354 55.565 56.100 -0.302 0.000 0.849 365 R CB 1.450 31.394 30.300 -0.593 0.000 1.128 365 R HN 0.826 nan 8.270 nan 0.000 0.448 366 E N 0.314 120.506 120.200 -0.013 0.000 2.343 366 E HA 0.279 4.636 4.350 0.013 0.000 0.286 366 E C -0.278 176.366 176.600 0.074 0.000 0.915 366 E CA -0.120 56.298 56.400 0.031 0.000 0.784 366 E CB 1.255 30.972 29.700 0.029 0.000 1.251 366 E HN 0.719 nan 8.360 nan 0.000 0.407 367 G N 2.650 111.453 108.800 0.005 0.000 2.249 367 G HA2 -0.238 3.729 3.960 0.013 0.000 0.273 367 G HA3 -0.238 3.729 3.960 0.013 0.000 0.273 367 G C 0.895 175.789 174.900 -0.010 0.000 1.036 367 G CA 0.790 45.898 45.100 0.013 0.000 0.824 367 G HN 1.582 nan 8.290 nan 0.000 0.504 368 G N -2.554 106.201 108.800 -0.075 0.000 2.148 368 G HA2 0.242 4.210 3.960 0.013 0.000 0.254 368 G HA3 0.242 4.210 3.960 0.013 0.000 0.254 368 G C 0.577 175.380 174.900 -0.161 0.000 0.981 368 G CA 1.241 46.271 45.100 -0.117 0.000 0.670 368 G HN 2.395 nan 8.290 nan 0.000 0.528 369 A N -1.342 121.370 122.820 -0.179 0.000 2.479 369 A HA 0.821 5.149 4.320 0.013 0.000 0.296 369 A C -0.784 176.538 177.584 -0.437 0.000 1.121 369 A CA -0.795 51.085 52.037 -0.262 0.000 0.743 369 A CB 1.100 19.964 19.000 -0.225 0.000 1.323 369 A HN 0.674 nan 8.150 nan 0.000 0.415 370 W N -0.327 120.764 121.300 -0.349 0.000 2.496 370 W HA 0.676 5.345 4.660 0.015 0.000 0.327 370 W C -1.051 175.142 176.519 -0.543 0.000 1.086 370 W CA 0.300 57.494 57.345 -0.252 0.000 1.222 370 W CB 1.193 30.590 29.460 -0.104 0.000 1.304 370 W HN 0.579 nan 8.180 nan 0.000 0.547 371 Y N 0.162 120.636 120.300 0.291 0.000 2.524 371 Y HA 0.373 4.931 4.550 0.013 0.000 0.347 371 Y C 0.597 176.601 175.900 0.172 0.000 1.005 371 Y CA -1.584 56.625 58.100 0.181 0.000 1.025 371 Y CB 1.678 40.208 38.460 0.117 0.000 1.275 371 Y HN 0.335 nan 8.280 nan 0.000 0.460 372 T N -0.933 113.787 114.554 0.276 0.000 2.930 372 T HA 0.242 4.600 4.350 0.013 0.000 0.306 372 T C -0.047 174.771 174.700 0.197 0.000 1.045 372 T CA -0.190 62.018 62.100 0.181 0.000 1.134 372 T CB 0.491 69.441 68.868 0.138 0.000 0.961 372 T HN 0.683 nan 8.240 nan 0.000 0.545 373 N N 1.000 119.792 118.700 0.154 0.000 2.620 373 N HA 0.432 5.180 4.740 0.013 0.000 0.277 373 N C -0.420 175.173 175.510 0.138 0.000 1.726 373 N CA 0.173 53.322 53.050 0.165 0.000 0.840 373 N CB 0.522 39.108 38.487 0.165 0.000 1.379 373 N HN 1.257 nan 8.380 nan 0.000 0.506 374 G N -1.792 107.064 108.800 0.093 0.000 2.321 374 G HA2 0.354 4.322 3.960 0.013 0.000 0.298 374 G HA3 0.354 4.322 3.960 0.013 0.000 0.298 374 G C 0.515 175.059 174.900 -0.593 0.000 1.385 374 G CA -0.192 44.887 45.100 -0.034 0.000 0.856 374 G HN 0.215 nan 8.290 nan 0.000 0.584 375 G N -0.558 107.773 108.800 -0.781 0.000 2.464 375 G HA2 0.090 4.057 3.960 0.013 0.000 0.214 375 G HA3 0.090 4.057 3.960 0.013 0.000 0.214 375 G C 0.712 175.023 174.900 -0.982 0.000 1.218 375 G CA 0.478 44.908 45.100 -1.116 0.000 0.794 375 G HN 0.629 nan 8.290 nan 0.000 0.542 376 R N 0.152 120.181 120.500 -0.785 0.000 2.221 376 R HA 0.410 4.758 4.340 0.013 0.000 0.327 376 R C 0.548 176.641 176.300 -0.345 0.000 1.033 376 R CA -0.483 55.253 56.100 -0.606 0.000 0.887 376 R CB 2.070 32.091 30.300 -0.465 0.000 1.057 376 R HN 0.129 nan 8.270 nan 0.000 0.455 377 V N 3.912 123.646 119.914 -0.299 0.000 2.581 377 V HA 0.138 4.266 4.120 0.013 0.000 0.240 377 V C 0.688 176.665 176.094 -0.194 0.000 1.054 377 V CA 0.956 63.138 62.300 -0.197 0.000 1.076 377 V CB -0.018 31.703 31.823 -0.169 0.000 0.748 377 V HN 0.540 nan 8.190 nan 0.000 0.474 378 L N -0.814 120.262 121.223 -0.244 0.000 2.491 378 L HA 0.644 4.992 4.340 0.013 0.000 0.254 378 L C -1.389 175.336 176.870 -0.241 0.000 1.048 378 L CA -0.493 54.179 54.840 -0.280 0.000 0.855 378 L CB 2.714 44.529 42.059 -0.408 0.000 1.466 378 L HN 0.041 nan 8.230 nan 0.000 0.409 379 L N 1.694 122.790 121.223 -0.212 0.000 2.470 379 L HA 0.643 4.990 4.340 0.013 0.000 0.268 379 L C -1.855 174.880 176.870 -0.225 0.000 0.964 379 L CA -0.392 54.344 54.840 -0.174 0.000 0.839 379 L CB 2.135 44.159 42.059 -0.057 0.000 1.276 379 L HN 0.551 nan 8.230 nan 0.000 0.403 380 L N 5.182 126.235 121.223 -0.282 0.000 2.325 380 L HA 0.909 5.257 4.340 0.013 0.000 0.281 380 L C -0.577 176.130 176.870 -0.273 0.000 1.004 380 L CA -0.141 54.501 54.840 -0.330 0.000 0.823 380 L CB 1.488 43.322 42.059 -0.374 0.000 1.236 380 L HN 0.809 nan 8.230 nan 0.000 0.415 381 A N 4.168 126.836 122.820 -0.254 0.000 2.354 381 A HA 0.980 5.308 4.320 0.013 0.000 0.321 381 A C -1.038 176.435 177.584 -0.185 0.000 1.125 381 A CA -0.203 51.733 52.037 -0.168 0.000 0.799 381 A CB 1.779 20.745 19.000 -0.056 0.000 1.293 381 A HN 0.890 nan 8.150 nan 0.000 0.452 382 A N 1.061 123.808 122.820 -0.123 0.000 2.475 382 A HA 0.712 5.040 4.320 0.013 0.000 0.301 382 A C -0.643 176.914 177.584 -0.045 0.000 1.059 382 A CA -0.713 51.263 52.037 -0.102 0.000 0.710 382 A CB 1.138 20.076 19.000 -0.104 0.000 1.288 382 A HN 0.739 nan 8.150 nan 0.000 0.408 383 K N 0.274 120.657 120.400 -0.027 0.000 2.098 383 K HA 0.676 5.004 4.320 0.013 0.000 0.261 383 K C 0.065 176.667 176.600 0.003 0.000 0.987 383 K CA -0.277 56.015 56.287 0.009 0.000 0.916 383 K CB 1.926 34.443 32.500 0.028 0.000 1.039 383 K HN 0.929 nan 8.250 nan 0.000 0.455 384 G N 0.134 108.942 108.800 0.014 0.000 2.720 384 G HA2 0.071 4.039 3.960 0.013 0.000 0.295 384 G HA3 0.071 4.039 3.960 0.013 0.000 0.295 384 G C -0.084 174.824 174.900 0.013 0.000 1.437 384 G CA -0.525 44.580 45.100 0.007 0.000 0.886 384 G HN 0.738 nan 8.290 nan 0.000 0.509 385 E N -0.544 119.662 120.200 0.009 0.000 2.160 385 E HA -0.062 4.296 4.350 0.013 0.000 0.195 385 E C 1.163 177.768 176.600 0.008 0.000 0.991 385 E CA 1.722 58.129 56.400 0.011 0.000 0.810 385 E CB 0.160 29.864 29.700 0.007 0.000 0.742 385 E HN 0.627 nan 8.360 nan 0.000 0.466 386 T N -4.137 110.416 114.554 -0.000 0.000 2.865 386 T HA 0.279 4.637 4.350 0.013 0.000 0.294 386 T C 0.952 175.641 174.700 -0.019 0.000 1.119 386 T CA -0.831 61.263 62.100 -0.009 0.000 1.007 386 T CB 0.866 69.725 68.868 -0.015 0.000 1.225 386 T HN 0.017 nan 8.240 nan 0.000 0.515 387 L N 0.754 121.953 121.223 -0.039 0.000 2.046 387 L HA -0.008 4.339 4.340 0.013 0.000 0.208 387 L C 3.131 179.956 176.870 -0.076 0.000 1.077 387 L CA 1.869 56.663 54.840 -0.076 0.000 0.747 387 L CB -0.838 41.133 42.059 -0.146 0.000 0.896 387 L HN 0.989 nan 8.230 nan 0.000 0.432 388 A N -0.005 122.779 122.820 -0.060 0.000 1.908 388 A HA -0.252 4.076 4.320 0.013 0.000 0.218 388 A C 2.275 179.846 177.584 -0.021 0.000 1.181 388 A CA 1.849 53.861 52.037 -0.042 0.000 0.627 388 A CB -0.350 18.629 19.000 -0.034 0.000 0.818 388 A HN 0.348 nan 8.150 nan 0.000 0.445 389 K N -0.423 119.967 120.400 -0.017 0.000 2.057 389 K HA -0.010 4.318 4.320 0.013 0.000 0.206 389 K C 2.330 178.926 176.600 -0.007 0.000 1.050 389 K CA 1.025 57.307 56.287 -0.008 0.000 0.935 389 K CB -0.315 32.181 32.500 -0.007 0.000 0.715 389 K HN 0.440 nan 8.250 nan 0.000 0.439 390 A N 2.070 124.882 122.820 -0.013 0.000 1.902 390 A HA -0.223 4.105 4.320 0.013 0.000 0.217 390 A C 2.086 179.662 177.584 -0.013 0.000 1.181 390 A CA 1.695 53.723 52.037 -0.015 0.000 0.623 390 A CB -0.402 18.592 19.000 -0.009 0.000 0.818 390 A HN 0.235 nan 8.150 nan 0.000 0.443 391 K N -0.306 120.095 120.400 0.002 0.000 2.032 391 K HA -0.230 4.098 4.320 0.013 0.000 0.209 391 K C 1.906 178.590 176.600 0.139 0.000 1.048 391 K CA 1.891 58.220 56.287 0.071 0.000 0.927 391 K CB -0.182 32.358 32.500 0.068 0.000 0.712 391 K HN 0.488 nan 8.250 nan 0.000 0.441 392 E N 0.585 120.832 120.200 0.079 0.000 2.051 392 E HA -0.160 4.198 4.350 0.013 0.000 0.192 392 E C 1.932 178.568 176.600 0.059 0.000 0.991 392 E CA 1.719 58.165 56.400 0.078 0.000 0.799 392 E CB 0.108 29.828 29.700 0.032 0.000 0.748 392 E HN 0.273 nan 8.360 nan 0.000 0.449 393 K N 0.190 120.598 120.400 0.013 0.000 2.057 393 K HA -0.111 4.216 4.320 0.013 0.000 0.207 393 K C 2.188 178.755 176.600 -0.055 0.000 1.049 393 K CA 1.137 57.412 56.287 -0.020 0.000 0.931 393 K CB -0.199 32.280 32.500 -0.035 0.000 0.714 393 K HN 0.097 nan 8.250 nan 0.000 0.440 394 A N 0.889 123.658 122.820 -0.086 0.000 1.851 394 A HA -0.192 4.136 4.320 0.013 0.000 0.216 394 A C 1.971 179.410 177.584 -0.242 0.000 1.195 394 A CA 1.460 53.373 52.037 -0.206 0.000 0.622 394 A CB -0.943 17.886 19.000 -0.285 0.000 0.831 394 A HN 0.282 nan 8.150 nan 0.000 0.444 395 Y N -0.191 120.077 120.300 -0.054 0.000 2.333 395 Y HA -0.131 4.431 4.550 0.020 0.000 0.290 395 Y C 2.434 178.319 175.900 -0.024 0.000 1.144 395 Y CA 1.502 59.589 58.100 -0.022 0.000 1.228 395 Y CB -0.262 38.213 38.460 0.025 0.000 0.985 395 Y HN 0.549 nan 8.280 nan 0.000 0.542 396 E N -0.305 119.952 120.200 0.094 0.000 2.047 396 E HA -0.225 4.132 4.350 0.013 0.000 0.191 396 E C 2.023 178.617 176.600 -0.010 0.000 0.987 396 E CA 1.205 57.631 56.400 0.043 0.000 0.799 396 E CB 0.109 29.820 29.700 0.018 0.000 0.752 396 E HN 0.375 nan 8.360 nan 0.000 0.449 397 Q N 0.192 119.954 119.800 -0.064 0.000 2.119 397 Q HA -0.102 4.246 4.340 0.013 0.000 0.201 397 Q C 2.432 178.348 176.000 -0.141 0.000 0.972 397 Q CA 0.742 56.480 55.803 -0.108 0.000 0.847 397 Q CB -0.164 28.485 28.738 -0.149 0.000 0.903 397 Q HN 0.405 nan 8.270 nan 0.000 0.433 398 L N 0.322 121.436 121.223 -0.181 0.000 2.187 398 L HA -0.170 4.178 4.340 0.013 0.000 0.213 398 L C 2.269 179.063 176.870 -0.126 0.000 1.100 398 L CA 0.973 55.650 54.840 -0.273 0.000 0.765 398 L CB -0.521 41.257 42.059 -0.468 0.000 0.904 398 L HN 0.115 nan 8.230 nan 0.000 0.437 399 A N -0.251 122.566 122.820 -0.006 0.000 2.121 399 A HA -0.070 4.258 4.320 0.013 0.000 0.218 399 A C 2.432 180.021 177.584 0.008 0.000 1.154 399 A CA 1.347 53.416 52.037 0.053 0.000 0.679 399 A CB -0.466 18.574 19.000 0.067 0.000 0.795 399 A HN 0.400 nan 8.150 nan 0.000 0.458 400 A N -0.485 122.313 122.820 -0.038 0.000 2.119 400 A HA 0.234 4.562 4.320 0.013 0.000 0.217 400 A C 0.940 178.491 177.584 -0.055 0.000 1.153 400 A CA 0.283 52.293 52.037 -0.046 0.000 0.692 400 A CB -0.336 18.624 19.000 -0.067 0.000 0.799 400 A HN 0.464 nan 8.150 nan 0.000 0.458 401 I N 1.236 121.762 120.570 -0.075 0.000 2.395 401 I HA 0.189 4.367 4.170 0.013 0.000 0.289 401 I C -0.927 175.179 176.117 -0.019 0.000 1.023 401 I CA -0.299 60.953 61.300 -0.081 0.000 1.350 401 I CB 1.060 38.971 38.000 -0.148 0.000 1.409 401 I HN 0.099 nan 8.210 nan 0.000 0.507 402 D N 6.138 126.531 120.400 -0.013 0.000 2.549 402 D HA 0.355 5.003 4.640 0.013 0.000 0.251 402 D C -1.387 174.926 176.300 0.022 0.000 1.153 402 D CA -0.090 53.922 54.000 0.020 0.000 0.861 402 D CB 2.246 43.057 40.800 0.019 0.000 1.207 402 D HN 0.447 nan 8.370 nan 0.000 0.543 403 C N 2.904 122.233 119.300 0.048 0.000 2.817 403 C HA 0.144 4.612 4.460 0.013 0.000 0.385 403 C C 0.524 175.565 174.990 0.085 0.000 1.050 403 C CA -0.634 58.419 59.018 0.057 0.000 1.245 403 C CB 0.796 28.562 27.740 0.043 0.000 1.706 403 C HN 0.576 nan 8.230 nan 0.000 0.488 404 D N 2.624 123.074 120.400 0.084 0.000 2.371 404 D HA 0.040 4.688 4.640 0.013 0.000 0.221 404 D C 1.656 178.024 176.300 0.113 0.000 0.986 404 D CA 1.148 55.203 54.000 0.091 0.000 0.899 404 D CB 0.326 41.172 40.800 0.076 0.000 0.902 404 D HN 0.884 nan 8.370 nan 0.000 0.530 405 G N -0.069 108.805 108.800 0.124 0.000 3.393 405 G HA2 0.328 4.296 3.960 0.013 0.000 0.255 405 G HA3 0.328 4.296 3.960 0.013 0.000 0.255 405 G C 0.430 175.436 174.900 0.176 0.000 1.097 405 G CA -0.147 45.044 45.100 0.151 0.000 0.780 405 G HN 0.086 nan 8.290 nan 0.000 0.540 406 L N 0.151 121.479 121.223 0.175 0.000 2.333 406 L HA 0.793 5.141 4.340 0.013 0.000 0.263 406 L C -0.723 176.331 176.870 0.307 0.000 1.014 406 L CA -1.422 53.530 54.840 0.186 0.000 0.820 406 L CB 2.345 44.454 42.059 0.083 0.000 1.352 406 L HN 0.216 nan 8.230 nan 0.000 0.421 407 F N 0.845 120.886 119.950 0.151 0.000 2.662 407 F HA 0.793 5.326 4.527 0.010 0.000 0.312 407 F C -1.538 174.415 175.800 0.255 0.000 1.113 407 F CA -1.060 57.031 58.000 0.150 0.000 0.951 407 F CB 1.632 40.699 39.000 0.112 0.000 1.344 407 F HN 0.392 nan 8.300 nan 0.000 0.462 408 Y N -0.704 119.657 120.300 0.101 0.000 2.521 408 Y HA 0.624 5.183 4.550 0.014 0.000 0.332 408 Y C -1.100 174.913 175.900 0.189 0.000 1.121 408 Y CA -1.882 56.206 58.100 -0.020 0.000 1.037 408 Y CB 1.071 39.490 38.460 -0.068 0.000 1.330 408 Y HN 0.835 nan 8.280 nan 0.000 0.452 409 R N 2.377 123.048 120.500 0.284 0.000 2.590 409 R HA 0.264 4.611 4.340 0.013 0.000 0.274 409 R C 0.157 176.645 176.300 0.314 0.000 1.061 409 R CA -0.512 55.734 56.100 0.243 0.000 1.081 409 R CB 0.572 30.996 30.300 0.206 0.000 0.984 409 R HN 0.697 nan 8.270 nan 0.000 0.448 410 R N 1.708 122.288 120.500 0.133 0.000 2.362 410 R HA 0.000 4.348 4.340 0.013 0.000 0.227 410 R C 0.184 176.378 176.300 -0.176 0.000 0.905 410 R CA 0.308 56.386 56.100 -0.036 0.000 1.067 410 R CB -0.003 30.190 30.300 -0.178 0.000 1.078 410 R HN 0.670 nan 8.270 nan 0.000 0.516 411 D N -0.096 120.313 120.400 0.014 0.000 2.463 411 D HA 0.019 4.667 4.640 0.013 0.000 0.224 411 D C 0.228 176.538 176.300 0.016 0.000 1.174 411 D CA -0.352 53.645 54.000 -0.004 0.000 0.829 411 D CB 0.205 41.025 40.800 0.032 0.000 0.993 411 D HN -0.120 nan 8.370 nan 0.000 0.497 412 I N 1.549 122.168 120.570 0.082 0.000 2.598 412 I HA 0.219 4.397 4.170 0.013 0.000 0.284 412 I C 1.889 178.043 176.117 0.061 0.000 1.140 412 I CA 1.076 62.318 61.300 -0.097 0.000 1.420 412 I CB 0.118 38.123 38.000 0.008 0.000 1.387 412 I HN 0.412 nan 8.210 nan 0.000 0.553 413 G N 5.837 114.701 108.800 0.106 0.000 2.179 413 G HA2 -0.354 3.613 3.960 0.013 0.000 0.260 413 G HA3 -0.354 3.613 3.960 0.013 0.000 0.260 413 G C 1.520 176.396 174.900 -0.039 0.000 0.977 413 G CA 0.616 45.661 45.100 -0.092 0.000 0.641 413 G HN 0.635 nan 8.290 nan 0.000 0.533 414 R N 0.495 121.024 120.500 0.048 0.000 2.132 414 R HA -0.126 4.222 4.340 0.013 0.000 0.233 414 R C 2.762 179.081 176.300 0.032 0.000 1.125 414 R CA 2.171 58.286 56.100 0.025 0.000 0.914 414 R CB -0.385 29.938 30.300 0.037 0.000 0.845 414 R HN 0.535 nan 8.270 nan 0.000 0.431 415 R N -0.202 120.350 120.500 0.088 0.000 2.096 415 R HA -0.163 4.185 4.340 0.013 0.000 0.240 415 R C 2.412 178.739 176.300 0.045 0.000 1.139 415 R CA 1.480 57.624 56.100 0.073 0.000 0.952 415 R CB -0.617 29.746 30.300 0.106 0.000 0.854 415 R HN 0.386 nan 8.270 nan 0.000 0.436 416 A N 1.376 124.229 122.820 0.055 0.000 1.915 416 A HA -0.173 4.155 4.320 0.013 0.000 0.220 416 A C 1.456 179.005 177.584 -0.058 0.000 1.198 416 A CA 1.323 53.357 52.037 -0.005 0.000 0.647 416 A CB -0.484 18.413 19.000 -0.171 0.000 0.825 416 A HN 0.175 nan 8.150 nan 0.000 0.456 417 I N 0.000 120.521 120.570 -0.081 0.000 2.984 417 I HA 0.000 4.178 4.170 0.013 0.000 0.288 417 I CA 0.000 61.261 61.300 -0.066 0.000 1.566 417 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 417 I HN 0.000 nan 8.210 nan 0.000 0.494