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 1rzv_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVLSVSSEIY PLIKTGGLAD VVGALPIALE AHGVRTRTLI PGYPAVKAAV DATA SEQUENCE TDPVKCFEFT DLLGEKADLL EVQHERLDLL ILDAPAYYER SGGPYLGQTG DATA SEQUENCE KDYPDNWKRF AALSLAAARI GAGVLPGWRP DXVHAHDWQA AXTPVYXRYA DATA SEQUENCE ETPEIPSLLT IHNIAFQGQF GANIFSKLAL PAHAFGXEGI EYYNDVSFLK DATA SEQUENCE GGLQTATALS TVSPSYAEEI LTAEFGXGLE GVIGSRAHVL HGIVNGIDAD DATA SEQUENCE VWNPATDHLI HDNYSAANLK NRALNKKAVA EHFRIDDDGS PLFCVISRLT DATA SEQUENCE WQKGIDLXAE AVDEIVSLGG RLVVLGAGDV ALEGALLAAA SRHHGRVGVA DATA SEQUENCE IGYNEPLSHL XQAGCDAIII PSRFEPCGLT QLYALRYGCI PVVARTGGLA DATA SEQUENCE DTVIDANHAA LASKAATGVQ FSPVTLDGLK QAIRRTVRYY HDPKLWTQXQ DATA SEQUENCE KLGXKSDVSW EKSAGLYAAL YSQLIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.558 175.510 0.080 0.000 1.280 2 N CA 0.000 53.142 53.050 0.153 0.000 0.885 2 N CB 0.000 38.533 38.487 0.078 0.000 1.341 3 V N 2.207 122.239 119.914 0.197 0.000 2.588 3 V HA 0.463 4.583 4.120 -0.000 0.000 0.304 3 V C -0.354 175.899 176.094 0.265 0.000 1.042 3 V CA -0.765 61.587 62.300 0.087 0.000 0.877 3 V CB 2.169 33.956 31.823 -0.060 0.000 0.996 3 V HN 0.514 nan 8.190 nan 0.000 0.425 4 L N 4.435 125.779 121.223 0.203 0.000 2.257 4 L HA 0.632 4.972 4.340 -0.000 0.000 0.290 4 L C 0.247 177.215 176.870 0.164 0.000 1.044 4 L CA 0.654 55.665 54.840 0.284 0.000 0.810 4 L CB 1.408 43.610 42.059 0.238 0.000 1.193 4 L HN 0.712 nan 8.230 nan 0.000 0.425 5 S N 4.345 120.136 115.700 0.151 0.000 2.508 5 S HA 0.773 5.243 4.470 -0.000 0.000 0.284 5 S C -0.781 173.888 174.600 0.115 0.000 1.192 5 S CA -0.574 57.706 58.200 0.133 0.000 1.070 5 S CB 0.973 64.236 63.200 0.106 0.000 1.004 5 S HN 0.469 nan 8.310 nan 0.000 0.493 6 V N 3.888 123.884 119.914 0.136 0.000 2.487 6 V HA 0.796 4.916 4.120 -0.000 0.000 0.298 6 V C -0.099 176.064 176.094 0.115 0.000 1.028 6 V CA -0.548 61.815 62.300 0.104 0.000 0.860 6 V CB 1.306 33.184 31.823 0.091 0.000 0.991 6 V HN 0.874 nan 8.190 nan 0.000 0.427 7 S N 2.149 117.877 115.700 0.047 0.000 2.547 7 S HA 0.417 4.887 4.470 -0.000 0.000 0.270 7 S C 0.738 175.336 174.600 -0.004 0.000 1.150 7 S CA 0.182 58.384 58.200 0.003 0.000 0.850 7 S CB 2.191 65.349 63.200 -0.070 0.000 1.118 7 S HN 1.024 nan 8.310 nan 0.000 0.461 8 S N 1.380 117.065 115.700 -0.026 0.000 2.558 8 S HA 0.273 4.742 4.470 -0.000 0.000 0.217 8 S C 0.233 174.963 174.600 0.215 0.000 0.975 8 S CA 0.269 58.533 58.200 0.108 0.000 0.912 8 S CB -0.611 62.548 63.200 -0.068 0.000 0.776 8 S HN 0.820 nan 8.310 nan 0.000 0.526 9 E N -0.281 119.964 120.200 0.076 0.000 2.407 9 E HA 0.730 5.080 4.350 -0.000 0.000 0.279 9 E C -1.467 175.116 176.600 -0.029 0.000 1.012 9 E CA -1.153 55.273 56.400 0.042 0.000 0.800 9 E CB 1.425 31.142 29.700 0.029 0.000 1.276 9 E HN 0.221 nan 8.360 nan 0.000 0.452 10 I N 1.452 122.006 120.570 -0.026 0.000 2.715 10 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 10 I C -1.920 174.196 176.117 -0.001 0.000 1.371 10 I CA -0.869 60.407 61.300 -0.040 0.000 1.056 10 I CB 1.600 39.559 38.000 -0.067 0.000 1.339 10 I HN 0.772 nan 8.210 nan 0.000 0.425 11 Y N 9.886 130.142 120.300 -0.074 0.000 2.346 11 Y HA 0.471 5.020 4.550 -0.000 0.000 0.330 11 Y C -1.760 174.129 175.900 -0.019 0.000 1.178 11 Y CA -1.208 56.869 58.100 -0.038 0.000 1.331 11 Y CB 1.084 39.527 38.460 -0.028 0.000 1.253 11 Y HN 0.375 nan 8.280 nan 0.000 0.529 12 P HA -0.003 nan 4.420 nan 0.000 0.255 12 P C 1.012 178.102 177.300 -0.350 0.000 1.248 12 P CA 0.667 63.159 63.100 -1.014 0.000 0.807 12 P CB 0.431 31.551 31.700 -0.966 0.000 1.150 13 L N -0.687 120.401 121.223 -0.224 0.000 1.994 13 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 13 L C 1.343 178.135 176.870 -0.130 0.000 1.071 13 L CA 1.359 56.081 54.840 -0.196 0.000 0.745 13 L CB -0.343 41.594 42.059 -0.204 0.000 0.892 13 L HN 0.042 nan 8.230 nan 0.000 0.431 14 I N -0.964 119.549 120.570 -0.095 0.000 2.775 14 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 14 I C -0.957 175.126 176.117 -0.058 0.000 1.287 14 I CA -0.535 60.697 61.300 -0.113 0.000 1.029 14 I CB 1.899 39.769 38.000 -0.217 0.000 1.282 14 I HN 0.004 nan 8.210 nan 0.000 0.426 15 K N 3.585 123.959 120.400 -0.045 0.000 2.557 15 K HA 0.550 4.870 4.320 -0.000 0.000 0.257 15 K C -1.004 175.600 176.600 0.006 0.000 0.933 15 K CA 0.130 56.425 56.287 0.015 0.000 0.820 15 K CB 1.823 34.387 32.500 0.107 0.000 1.330 15 K HN 0.693 nan 8.250 nan 0.000 0.432 16 T N -0.906 113.675 114.554 0.046 0.000 3.058 16 T HA 0.437 4.787 4.350 -0.000 0.000 0.278 16 T C 0.542 175.311 174.700 0.115 0.000 0.974 16 T CA 0.287 62.433 62.100 0.077 0.000 0.893 16 T CB 0.725 69.677 68.868 0.140 0.000 1.138 16 T HN 0.708 nan 8.240 nan 0.000 0.529 17 G N -0.206 108.657 108.800 0.105 0.000 2.490 17 G HA2 0.476 4.436 3.960 -0.000 0.000 0.308 17 G HA3 0.476 4.436 3.960 -0.000 0.000 0.308 17 G C 0.596 175.543 174.900 0.077 0.000 1.286 17 G CA -0.075 45.093 45.100 0.114 0.000 0.825 17 G HN 0.189 nan 8.290 nan 0.000 0.479 18 G N -0.434 108.417 108.800 0.085 0.000 2.509 18 G HA2 0.093 4.053 3.960 -0.000 0.000 0.218 18 G HA3 0.093 4.053 3.960 -0.000 0.000 0.218 18 G C 1.776 176.691 174.900 0.024 0.000 1.124 18 G CA 1.522 46.663 45.100 0.069 0.000 0.776 18 G HN 0.800 nan 8.290 nan 0.000 0.547 19 L N 1.518 122.726 121.223 -0.026 0.000 2.013 19 L HA -0.027 4.312 4.340 -0.000 0.000 0.212 19 L C 2.923 179.645 176.870 -0.247 0.000 1.073 19 L CA 2.459 57.141 54.840 -0.263 0.000 0.753 19 L CB -0.711 41.227 42.059 -0.201 0.000 0.890 19 L HN 0.199 nan 8.230 nan 0.000 0.432 20 A N -1.131 121.629 122.820 -0.100 0.000 2.015 20 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 20 A C 1.973 179.533 177.584 -0.039 0.000 1.163 20 A CA 1.688 53.688 52.037 -0.061 0.000 0.646 20 A CB -0.733 18.285 19.000 0.031 0.000 0.806 20 A HN 0.605 nan 8.150 nan 0.000 0.448 21 D N -0.166 120.212 120.400 -0.036 0.000 2.097 21 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 21 D C 2.123 178.344 176.300 -0.133 0.000 0.984 21 D CA 1.519 55.493 54.000 -0.042 0.000 0.826 21 D CB -0.337 40.464 40.800 0.002 0.000 0.973 21 D HN 0.238 nan 8.370 nan 0.000 0.460 22 V N 1.103 120.950 119.914 -0.112 0.000 2.343 22 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 22 V C 2.699 178.546 176.094 -0.412 0.000 1.051 22 V CA 0.966 63.132 62.300 -0.223 0.000 1.036 22 V CB -0.442 31.466 31.823 0.141 0.000 0.654 22 V HN 0.033 nan 8.190 nan 0.000 0.451 23 V N 0.939 120.606 119.914 -0.412 0.000 2.594 23 V HA -0.144 3.975 4.120 -0.000 0.000 0.253 23 V C 2.442 178.352 176.094 -0.307 0.000 1.069 23 V CA 2.082 64.089 62.300 -0.489 0.000 1.082 23 V CB -1.029 30.489 31.823 -0.508 0.000 0.680 23 V HN 0.626 nan 8.190 nan 0.000 0.469 24 G N -1.239 107.428 108.800 -0.222 0.000 2.603 24 G HA2 0.109 4.069 3.960 -0.000 0.000 0.214 24 G HA3 0.109 4.069 3.960 -0.000 0.000 0.214 24 G C 1.580 176.365 174.900 -0.191 0.000 1.140 24 G CA 0.847 45.870 45.100 -0.127 0.000 0.800 24 G HN 0.564 nan 8.290 nan 0.000 0.533 25 A N 0.441 123.022 122.820 -0.399 0.000 1.901 25 A HA 0.322 4.642 4.320 -0.000 0.000 0.210 25 A C 2.184 179.402 177.584 -0.611 0.000 1.208 25 A CA 0.995 52.671 52.037 -0.603 0.000 0.644 25 A CB -0.433 17.848 19.000 -1.197 0.000 0.863 25 A HN 0.317 nan 8.150 nan 0.000 0.454 26 L N 0.828 121.610 121.223 -0.734 0.000 2.043 26 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 26 L C -0.839 175.938 176.870 -0.155 0.000 1.075 26 L CA 2.502 57.091 54.840 -0.419 0.000 0.752 26 L CB -1.170 40.641 42.059 -0.414 0.000 0.891 26 L HN 0.169 nan 8.230 nan 0.000 0.432 27 P HA -0.179 nan 4.420 nan 0.000 0.213 27 P C 2.101 179.401 177.300 0.001 0.000 1.170 27 P CA 1.810 64.895 63.100 -0.025 0.000 0.898 27 P CB -0.044 31.629 31.700 -0.044 0.000 0.787 28 I N -0.473 120.076 120.570 -0.034 0.000 2.118 28 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 28 I C 2.371 178.515 176.117 0.046 0.000 1.070 28 I CA 1.866 63.166 61.300 -0.000 0.000 1.327 28 I CB -0.979 37.011 38.000 -0.017 0.000 1.034 28 I HN -0.081 nan 8.210 nan 0.000 0.405 29 A N 0.601 123.453 122.820 0.052 0.000 1.972 29 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 29 A C 2.302 180.015 177.584 0.216 0.000 1.169 29 A CA 1.370 53.501 52.037 0.155 0.000 0.635 29 A CB -0.830 18.310 19.000 0.232 0.000 0.810 29 A HN 0.419 nan 8.150 nan 0.000 0.446 30 L N -0.767 120.558 121.223 0.170 0.000 2.191 30 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 30 L C 2.451 179.451 176.870 0.217 0.000 1.103 30 L CA 1.290 56.260 54.840 0.217 0.000 0.769 30 L CB -0.447 41.719 42.059 0.178 0.000 0.908 30 L HN 0.488 nan 8.230 nan 0.000 0.438 31 E N 0.121 120.406 120.200 0.141 0.000 2.160 31 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 31 E C 1.999 178.642 176.600 0.072 0.000 0.991 31 E CA 1.068 57.529 56.400 0.101 0.000 0.810 31 E CB -0.144 29.594 29.700 0.063 0.000 0.742 31 E HN 0.497 nan 8.360 nan 0.000 0.466 32 A N 0.417 123.266 122.820 0.048 0.000 2.255 32 A HA -0.109 4.210 4.320 -0.000 0.000 0.206 32 A C 0.752 178.155 177.584 -0.302 0.000 1.193 32 A CA 0.716 52.694 52.037 -0.099 0.000 0.794 32 A CB -0.184 18.746 19.000 -0.117 0.000 0.794 32 A HN 0.273 nan 8.150 nan 0.000 0.481 33 H N -1.539 117.571 119.070 0.067 0.000 2.750 33 H HA 0.257 4.813 4.556 -0.000 0.000 0.252 33 H C 1.251 176.623 175.328 0.073 0.000 1.176 33 H CA 0.280 56.367 56.048 0.065 0.000 0.987 33 H CB 0.253 30.055 29.762 0.067 0.000 1.810 33 H HN 0.568 nan 8.280 nan 0.000 0.630 34 G N 1.567 110.446 108.800 0.133 0.000 2.221 34 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.265 34 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.265 34 G C -0.157 174.832 174.900 0.148 0.000 1.041 34 G CA 0.484 45.655 45.100 0.118 0.000 0.807 34 G HN 0.208 nan 8.290 nan 0.000 0.502 35 V N 0.264 120.283 119.914 0.174 0.000 2.531 35 V HA 0.600 4.720 4.120 -0.000 0.000 0.301 35 V C 0.536 176.735 176.094 0.174 0.000 1.034 35 V CA -0.984 61.437 62.300 0.201 0.000 0.865 35 V CB 1.844 33.837 31.823 0.283 0.000 0.995 35 V HN 0.509 nan 8.190 nan 0.000 0.424 36 R N 2.652 123.255 120.500 0.171 0.000 2.312 36 R HA 0.682 5.022 4.340 -0.000 0.000 0.311 36 R C -0.839 175.568 176.300 0.178 0.000 1.004 36 R CA -0.135 56.054 56.100 0.149 0.000 0.902 36 R CB 1.406 31.799 30.300 0.154 0.000 1.073 36 R HN 0.753 nan 8.270 nan 0.000 0.457 37 T N 4.724 119.350 114.554 0.120 0.000 2.861 37 T HA 0.466 4.815 4.350 -0.000 0.000 0.287 37 T C -0.857 173.851 174.700 0.015 0.000 1.003 37 T CA -0.755 61.416 62.100 0.119 0.000 0.977 37 T CB 1.289 70.229 68.868 0.119 0.000 0.996 37 T HN 0.518 nan 8.240 nan 0.000 0.448 38 R N 1.838 122.335 120.500 -0.004 0.000 2.439 38 R HA 0.546 4.886 4.340 -0.000 0.000 0.310 38 R C -0.843 175.438 176.300 -0.032 0.000 0.955 38 R CA -0.780 55.227 56.100 -0.155 0.000 0.853 38 R CB 1.638 31.615 30.300 -0.538 0.000 1.171 38 R HN 0.493 nan 8.270 nan 0.000 0.449 39 T N 3.751 118.280 114.554 -0.042 0.000 2.749 39 T HA 0.201 4.551 4.350 -0.000 0.000 0.287 39 T C -0.319 174.373 174.700 -0.014 0.000 0.970 39 T CA -0.604 61.490 62.100 -0.010 0.000 0.980 39 T CB 0.951 69.800 68.868 -0.031 0.000 0.924 39 T HN 0.210 nan 8.240 nan 0.000 0.456 40 L N 6.526 127.760 121.223 0.018 0.000 2.313 40 L HA 0.612 4.952 4.340 -0.000 0.000 0.282 40 L C -0.394 176.468 176.870 -0.013 0.000 1.092 40 L CA -0.157 54.691 54.840 0.014 0.000 0.831 40 L CB -0.243 41.846 42.059 0.050 0.000 1.159 40 L HN 0.667 nan 8.230 nan 0.000 0.442 41 I N 2.845 123.386 120.570 -0.048 0.000 2.828 41 I HA 0.712 4.881 4.170 -0.000 0.000 0.302 41 I C -2.667 173.311 176.117 -0.232 0.000 1.101 41 I CA -2.642 58.604 61.300 -0.090 0.000 1.031 41 I CB 2.101 40.072 38.000 -0.049 0.000 1.231 41 I HN 0.371 nan 8.210 nan 0.000 0.427 42 P HA 0.163 nan 4.420 nan 0.000 0.269 42 P C 0.236 177.056 177.300 -0.801 0.000 1.215 42 P CA -0.126 62.300 63.100 -1.123 0.000 0.780 42 P CB 0.628 31.088 31.700 -2.066 0.000 0.898 43 G N 1.792 110.275 108.800 -0.529 0.000 3.541 43 G HA2 0.128 4.088 3.960 -0.000 0.000 0.253 43 G HA3 0.128 4.088 3.960 -0.000 0.000 0.253 43 G C -0.484 174.358 174.900 -0.095 0.000 1.017 43 G CA -0.040 44.961 45.100 -0.165 0.000 1.832 43 G HN 0.359 nan 8.290 nan 0.000 0.649 44 Y N 0.305 120.569 120.300 -0.060 0.000 2.607 44 Y HA 0.077 4.627 4.550 -0.000 0.000 0.348 44 Y C -0.701 175.192 175.900 -0.012 0.000 1.261 44 Y CA -1.526 56.566 58.100 -0.014 0.000 1.480 44 Y CB 0.346 38.772 38.460 -0.056 0.000 1.358 44 Y HN 0.182 nan 8.280 nan 0.000 0.630 45 P HA -0.273 nan 4.420 nan 0.000 0.215 45 P C 1.254 178.584 177.300 0.049 0.000 1.157 45 P CA 2.742 65.889 63.100 0.079 0.000 0.874 45 P CB 0.016 31.755 31.700 0.065 0.000 0.790 46 A N -0.729 122.119 122.820 0.046 0.000 1.948 46 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 46 A C 2.340 179.909 177.584 -0.024 0.000 1.177 46 A CA 2.028 54.062 52.037 -0.005 0.000 0.636 46 A CB -1.791 17.185 19.000 -0.039 0.000 0.815 46 A HN 0.049 nan 8.150 nan 0.000 0.449 47 V N -0.009 119.915 119.914 0.017 0.000 2.307 47 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 47 V C 2.428 178.483 176.094 -0.065 0.000 1.045 47 V CA 2.366 64.646 62.300 -0.034 0.000 1.024 47 V CB -0.652 31.191 31.823 0.034 0.000 0.651 47 V HN 0.564 nan 8.190 nan 0.000 0.449 48 K N 0.593 120.981 120.400 -0.020 0.000 2.148 48 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 48 K C 1.893 178.477 176.600 -0.028 0.000 1.050 48 K CA 1.348 57.621 56.287 -0.023 0.000 0.942 48 K CB -0.335 32.164 32.500 -0.002 0.000 0.724 48 K HN 0.453 nan 8.250 nan 0.000 0.446 49 A N 0.458 123.263 122.820 -0.025 0.000 2.261 49 A HA 0.195 4.515 4.320 -0.000 0.000 0.208 49 A C 1.578 179.145 177.584 -0.029 0.000 1.223 49 A CA 0.971 52.995 52.037 -0.021 0.000 0.833 49 A CB -0.298 18.695 19.000 -0.012 0.000 0.830 49 A HN 0.305 nan 8.150 nan 0.000 0.483 50 A N -1.372 121.411 122.820 -0.062 0.000 2.242 50 A HA 0.494 4.814 4.320 -0.000 0.000 0.205 50 A C 0.693 178.289 177.584 0.021 0.000 1.353 50 A CA 0.225 52.231 52.037 -0.050 0.000 1.005 50 A CB 0.250 19.137 19.000 -0.190 0.000 1.127 50 A HN 0.201 nan 8.150 nan 0.000 0.498 51 V N 1.508 121.404 119.914 -0.031 0.000 3.133 51 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 51 V C 0.639 176.768 176.094 0.058 0.000 1.084 51 V CA 0.673 63.007 62.300 0.058 0.000 1.089 51 V CB 1.310 33.124 31.823 -0.015 0.000 1.073 51 V HN 0.586 nan 8.190 nan 0.000 0.477 52 T N -1.088 113.502 114.554 0.059 0.000 2.949 52 T HA 0.473 4.823 4.350 -0.000 0.000 0.300 52 T C -0.769 173.938 174.700 0.011 0.000 0.988 52 T CA -0.551 61.565 62.100 0.027 0.000 0.993 52 T CB 1.155 70.036 68.868 0.021 0.000 0.984 52 T HN 0.717 nan 8.240 nan 0.000 0.442 53 D N 1.168 121.570 120.400 0.003 0.000 2.760 53 D HA -0.078 4.562 4.640 -0.000 0.000 0.244 53 D C -2.392 173.905 176.300 -0.004 0.000 1.096 53 D CA 0.161 54.159 54.000 -0.003 0.000 0.716 53 D CB -1.178 39.619 40.800 -0.006 0.000 1.075 53 D HN 0.499 nan 8.370 nan 0.000 0.434 54 P HA 0.123 nan 4.420 nan 0.000 0.268 54 P C -0.188 177.108 177.300 -0.007 0.000 1.208 54 P CA -0.216 62.880 63.100 -0.006 0.000 0.777 54 P CB 0.781 32.478 31.700 -0.005 0.000 0.875 55 V N 3.157 123.066 119.914 -0.008 0.000 2.439 55 V HA 0.158 4.278 4.120 -0.000 0.000 0.277 55 V C 0.226 176.319 176.094 -0.001 0.000 1.008 55 V CA -0.839 61.457 62.300 -0.007 0.000 0.846 55 V CB 1.108 32.924 31.823 -0.011 0.000 1.031 55 V HN 0.477 nan 8.190 nan 0.000 0.441 56 K N 3.034 123.433 120.400 -0.001 0.000 2.473 56 K HA -0.053 4.267 4.320 -0.000 0.000 0.277 56 K C 0.953 177.559 176.600 0.010 0.000 1.052 56 K CA 0.788 57.077 56.287 0.003 0.000 1.114 56 K CB 0.138 32.630 32.500 -0.013 0.000 0.869 56 K HN 0.956 nan 8.250 nan 0.000 0.481 57 C N 3.517 122.839 119.300 0.038 0.000 3.559 57 C HA 0.500 4.960 4.460 -0.000 0.000 0.314 57 C C -0.141 174.939 174.990 0.150 0.000 1.419 57 C CA -0.932 58.125 59.018 0.066 0.000 1.775 57 C CB -0.974 26.801 27.740 0.058 0.000 2.430 57 C HN 0.727 nan 8.230 nan 0.000 0.686 58 F N 0.824 120.706 119.950 -0.113 0.000 2.741 58 F HA 0.579 5.106 4.527 -0.000 0.000 0.311 58 F C -1.612 174.044 175.800 -0.241 0.000 1.149 58 F CA -0.502 57.372 58.000 -0.210 0.000 0.930 58 F CB 1.146 39.955 39.000 -0.319 0.000 1.312 58 F HN 0.155 nan 8.300 nan 0.000 0.450 59 E N 2.881 122.501 120.200 -0.966 0.000 2.281 59 E HA 0.384 4.733 4.350 -0.000 0.000 0.266 59 E C -1.972 174.236 176.600 -0.654 0.000 0.893 59 E CA -0.513 55.548 56.400 -0.565 0.000 0.798 59 E CB 1.052 30.509 29.700 -0.405 0.000 1.245 59 E HN 0.389 nan 8.360 nan 0.000 0.410 60 F N 2.731 122.667 119.950 -0.024 0.000 2.411 60 F HA 0.154 4.681 4.527 -0.000 0.000 0.355 60 F C 1.824 177.611 175.800 -0.023 0.000 1.117 60 F CA -0.159 57.881 58.000 0.066 0.000 1.139 60 F CB 1.665 40.748 39.000 0.139 0.000 1.120 60 F HN 0.545 nan 8.300 nan 0.000 0.493 61 T N -2.360 112.267 114.554 0.121 0.000 3.014 61 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 61 T C 0.183 174.917 174.700 0.057 0.000 1.078 61 T CA 0.736 62.862 62.100 0.043 0.000 1.135 61 T CB -0.040 68.830 68.868 0.002 0.000 0.895 61 T HN 0.418 nan 8.240 nan 0.000 0.480 62 D N 0.181 120.640 120.400 0.100 0.000 2.375 62 D HA 0.308 4.948 4.640 -0.000 0.000 0.241 62 D C -1.260 175.060 176.300 0.034 0.000 1.361 62 D CA -0.520 53.511 54.000 0.050 0.000 0.995 62 D CB 0.559 41.378 40.800 0.031 0.000 1.312 62 D HN 0.251 nan 8.370 nan 0.000 0.576 63 L N 5.534 126.766 121.223 0.014 0.000 2.426 63 L HA 0.393 4.733 4.340 -0.000 0.000 0.255 63 L C 0.468 177.348 176.870 0.017 0.000 1.080 63 L CA -0.628 54.190 54.840 -0.038 0.000 0.960 63 L CB 0.305 42.348 42.059 -0.028 0.000 1.326 63 L HN 0.551 nan 8.230 nan 0.000 0.441 64 L N 2.848 124.056 121.223 -0.024 0.000 3.634 64 L HA -0.272 4.068 4.340 -0.000 0.000 0.423 64 L C 1.078 177.973 176.870 0.042 0.000 1.253 64 L CA 0.656 55.504 54.840 0.013 0.000 0.885 64 L CB -1.760 40.303 42.059 0.007 0.000 1.789 64 L HN 0.985 nan 8.230 nan 0.000 0.904 65 G N -1.448 107.359 108.800 0.011 0.000 2.143 65 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.249 65 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.249 65 G C 0.074 174.938 174.900 -0.060 0.000 0.981 65 G CA 0.533 45.625 45.100 -0.013 0.000 0.665 65 G HN 0.460 nan 8.290 nan 0.000 0.528 66 E N -0.242 119.914 120.200 -0.075 0.000 2.343 66 E HA 0.505 4.855 4.350 -0.000 0.000 0.270 66 E C -0.097 176.438 176.600 -0.109 0.000 0.895 66 E CA -0.777 55.510 56.400 -0.189 0.000 0.767 66 E CB 1.582 30.979 29.700 -0.504 0.000 1.248 66 E HN 0.339 nan 8.360 nan 0.000 0.440 67 K N 0.477 120.804 120.400 -0.122 0.000 2.087 67 K HA 0.801 5.120 4.320 -0.000 0.000 0.255 67 K C -0.624 175.960 176.600 -0.027 0.000 0.988 67 K CA -0.688 55.574 56.287 -0.043 0.000 0.915 67 K CB 1.529 33.996 32.500 -0.055 0.000 1.043 67 K HN 0.540 nan 8.250 nan 0.000 0.457 68 A N 1.901 124.770 122.820 0.082 0.000 2.577 68 A HA 0.312 4.631 4.320 -0.000 0.000 0.297 68 A C -1.776 175.924 177.584 0.193 0.000 1.060 68 A CA -0.971 51.145 52.037 0.132 0.000 0.697 68 A CB 1.122 20.237 19.000 0.192 0.000 1.281 68 A HN 0.633 nan 8.150 nan 0.000 0.402 69 D N 0.933 121.410 120.400 0.128 0.000 2.181 69 D HA 0.476 5.115 4.640 -0.000 0.000 0.248 69 D C -0.920 175.480 176.300 0.166 0.000 1.020 69 D CA -0.145 53.910 54.000 0.092 0.000 0.891 69 D CB 2.258 43.075 40.800 0.029 0.000 1.187 69 D HN 0.342 nan 8.370 nan 0.000 0.443 70 L N 2.589 123.905 121.223 0.155 0.000 2.262 70 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 70 L C -1.005 175.924 176.870 0.099 0.000 1.035 70 L CA -0.334 54.618 54.840 0.187 0.000 0.820 70 L CB 0.475 42.671 42.059 0.229 0.000 1.204 70 L HN 0.216 nan 8.230 nan 0.000 0.424 71 L N 4.884 126.149 121.223 0.070 0.000 2.325 71 L HA 0.562 4.901 4.340 -0.000 0.000 0.279 71 L C -0.075 176.801 176.870 0.010 0.000 1.054 71 L CA -0.616 54.242 54.840 0.030 0.000 0.804 71 L CB 1.560 43.629 42.059 0.017 0.000 1.200 71 L HN 0.635 nan 8.230 nan 0.000 0.436 72 E N 2.506 122.701 120.200 -0.009 0.000 2.234 72 E HA 0.692 5.041 4.350 -0.000 0.000 0.266 72 E C -1.124 175.454 176.600 -0.037 0.000 0.877 72 E CA -0.777 55.600 56.400 -0.038 0.000 0.758 72 E CB 2.362 32.028 29.700 -0.058 0.000 1.170 72 E HN 0.389 nan 8.360 nan 0.000 0.415 73 V N -0.447 119.442 119.914 -0.043 0.000 3.226 73 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 73 V C -1.567 174.510 176.094 -0.028 0.000 1.336 73 V CA -1.050 61.234 62.300 -0.026 0.000 1.066 73 V CB 2.172 33.993 31.823 -0.004 0.000 1.087 73 V HN 0.706 nan 8.190 nan 0.000 0.451 74 Q N 1.698 121.492 119.800 -0.010 0.000 2.327 74 Q HA 0.529 4.869 4.340 -0.000 0.000 0.270 74 Q C -1.072 174.944 176.000 0.026 0.000 1.022 74 Q CA -0.260 55.536 55.803 -0.011 0.000 0.773 74 Q CB 1.683 30.401 28.738 -0.033 0.000 1.251 74 Q HN 1.016 nan 8.270 nan 0.000 0.457 75 H N 1.563 120.596 119.070 -0.061 0.000 2.915 75 H HA 0.209 4.765 4.556 -0.000 0.000 0.298 75 H C 0.638 175.926 175.328 -0.066 0.000 1.516 75 H CA -0.532 55.477 56.048 -0.064 0.000 1.480 75 H CB 1.333 31.052 29.762 -0.072 0.000 1.847 75 H HN 0.465 nan 8.280 nan 0.000 0.806 76 E N 1.176 121.016 120.200 -0.599 0.000 2.476 76 E HA -0.296 4.054 4.350 -0.000 0.000 0.236 76 E C 1.167 177.683 176.600 -0.141 0.000 0.891 76 E CA 1.738 57.938 56.400 -0.335 0.000 1.021 76 E CB -0.291 29.246 29.700 -0.273 0.000 1.055 76 E HN 0.555 nan 8.360 nan 0.000 0.533 77 R N -0.386 120.068 120.500 -0.076 0.000 2.629 77 R HA 0.307 4.647 4.340 -0.000 0.000 0.386 77 R C -0.461 175.817 176.300 -0.036 0.000 1.071 77 R CA -0.156 55.913 56.100 -0.050 0.000 1.104 77 R CB 0.252 30.533 30.300 -0.032 0.000 1.370 77 R HN 0.056 nan 8.270 nan 0.000 0.574 78 L N 0.383 121.588 121.223 -0.030 0.000 2.307 78 L HA 0.335 4.675 4.340 -0.000 0.000 0.282 78 L C -0.066 176.783 176.870 -0.037 0.000 1.051 78 L CA -0.771 54.052 54.840 -0.028 0.000 0.804 78 L CB 1.120 43.168 42.059 -0.018 0.000 1.197 78 L HN -0.059 nan 8.230 nan 0.000 0.431 79 D N 4.477 124.842 120.400 -0.058 0.000 2.393 79 D HA 0.354 4.994 4.640 -0.000 0.000 0.232 79 D C -0.608 175.628 176.300 -0.107 0.000 1.192 79 D CA -0.049 53.894 54.000 -0.096 0.000 0.882 79 D CB 0.559 41.282 40.800 -0.128 0.000 1.038 79 D HN 0.335 nan 8.370 nan 0.000 0.499 80 L N 2.795 123.966 121.223 -0.088 0.000 2.365 80 L HA 0.579 4.919 4.340 -0.000 0.000 0.267 80 L C -0.039 176.775 176.870 -0.092 0.000 1.033 80 L CA -1.106 53.687 54.840 -0.078 0.000 0.802 80 L CB 1.544 43.575 42.059 -0.047 0.000 1.267 80 L HN 0.222 nan 8.230 nan 0.000 0.457 81 L N 2.627 123.811 121.223 -0.065 0.000 2.555 81 L HA 0.467 4.807 4.340 -0.000 0.000 0.264 81 L C -0.991 175.872 176.870 -0.012 0.000 0.972 81 L CA -0.183 54.635 54.840 -0.038 0.000 0.876 81 L CB 2.028 44.069 42.059 -0.030 0.000 1.216 81 L HN 0.457 nan 8.230 nan 0.000 0.415 82 I N 4.066 124.634 120.570 -0.003 0.000 2.321 82 I HA 0.188 4.357 4.170 -0.000 0.000 0.291 82 I C -0.167 175.975 176.117 0.042 0.000 0.998 82 I CA -0.712 60.583 61.300 -0.010 0.000 1.227 82 I CB 1.896 39.882 38.000 -0.024 0.000 1.368 82 I HN 0.367 nan 8.210 nan 0.000 0.466 83 L N 6.823 128.071 121.223 0.041 0.000 2.401 83 L HA 0.213 4.553 4.340 -0.000 0.000 0.283 83 L C 0.164 177.144 176.870 0.184 0.000 1.151 83 L CA 0.237 55.163 54.840 0.145 0.000 0.942 83 L CB -0.224 41.925 42.059 0.150 0.000 1.283 83 L HN 0.431 nan 8.230 nan 0.000 0.442 84 D N 4.798 125.286 120.400 0.147 0.000 2.416 84 D HA 0.255 4.894 4.640 -0.000 0.000 0.240 84 D C -0.449 175.910 176.300 0.099 0.000 1.250 84 D CA 0.154 54.224 54.000 0.117 0.000 0.967 84 D CB 0.669 41.505 40.800 0.061 0.000 1.059 84 D HN 0.591 nan 8.370 nan 0.000 0.512 85 A N 5.226 128.104 122.820 0.096 0.000 2.802 85 A HA 0.440 4.760 4.320 -0.000 0.000 0.344 85 A C -1.603 175.816 177.584 -0.275 0.000 1.215 85 A CA -1.194 50.774 52.037 -0.114 0.000 0.821 85 A CB 1.049 19.969 19.000 -0.132 0.000 1.099 85 A HN 0.277 nan 8.150 nan 0.000 0.479 86 P HA -0.339 nan 4.420 nan 0.000 0.219 86 P C 1.830 178.952 177.300 -0.297 0.000 1.158 86 P CA 2.708 65.697 63.100 -0.184 0.000 0.895 86 P CB 0.288 31.903 31.700 -0.141 0.000 0.792 87 A N -2.617 119.943 122.820 -0.433 0.000 2.024 87 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 87 A C 1.672 178.878 177.584 -0.630 0.000 1.164 87 A CA 1.696 53.404 52.037 -0.549 0.000 0.643 87 A CB -1.439 17.134 19.000 -0.711 0.000 0.806 87 A HN 0.212 nan 8.150 nan 0.000 0.451 88 Y N -3.165 116.777 120.300 -0.596 0.000 2.422 88 Y HA 0.160 4.710 4.550 -0.000 0.000 0.291 88 Y C 1.668 177.127 175.900 -0.736 0.000 1.144 88 Y CA 0.364 57.956 58.100 -0.847 0.000 1.208 88 Y CB -0.340 37.288 38.460 -1.387 0.000 1.195 88 Y HN 0.343 nan 8.280 nan 0.000 0.535 89 Y N -0.401 119.827 120.300 -0.119 0.000 2.458 89 Y HA 0.257 4.806 4.550 -0.000 0.000 0.254 89 Y C 0.623 176.472 175.900 -0.084 0.000 1.120 89 Y CA -0.957 57.049 58.100 -0.157 0.000 1.282 89 Y CB -0.173 38.119 38.460 -0.280 0.000 1.109 89 Y HN 0.021 nan 8.280 nan 0.000 0.526 90 E N 2.326 122.519 120.200 -0.012 0.000 1.852 90 E HA 0.207 4.557 4.350 -0.000 0.000 0.276 90 E C -0.349 176.238 176.600 -0.021 0.000 1.163 90 E CA -0.021 56.376 56.400 -0.004 0.000 1.117 90 E CB -0.072 29.603 29.700 -0.043 0.000 1.124 90 E HN 0.303 nan 8.360 nan 0.000 0.458 91 R N 0.546 121.059 120.500 0.022 0.000 2.837 91 R HA 0.323 4.663 4.340 -0.000 0.000 0.271 91 R C 1.004 177.362 176.300 0.097 0.000 0.993 91 R CA -0.722 55.395 56.100 0.028 0.000 0.931 91 R CB 1.435 31.695 30.300 -0.067 0.000 1.206 91 R HN 0.186 nan 8.270 nan 0.000 0.474 92 S N 0.080 115.847 115.700 0.111 0.000 2.521 92 S HA -0.195 4.275 4.470 -0.000 0.000 0.246 92 S C 1.046 175.706 174.600 0.100 0.000 1.059 92 S CA 1.618 59.877 58.200 0.099 0.000 1.302 92 S CB -0.276 62.984 63.200 0.101 0.000 1.216 92 S HN 0.761 nan 8.310 nan 0.000 0.421 93 G N -1.043 107.830 108.800 0.123 0.000 3.212 93 G HA2 0.521 4.480 3.960 -0.000 0.000 0.188 93 G HA3 0.521 4.480 3.960 -0.000 0.000 0.188 93 G C 0.033 174.983 174.900 0.084 0.000 1.254 93 G CA -0.186 44.956 45.100 0.070 0.000 0.957 93 G HN 0.990 nan 8.290 nan 0.000 0.596 94 G N 0.380 109.170 108.800 -0.016 0.000 2.780 94 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.343 94 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.343 94 G C -1.015 173.853 174.900 -0.054 0.000 0.120 94 G CA 0.350 45.400 45.100 -0.083 0.000 1.237 94 G HN 0.370 nan 8.290 nan 0.000 0.526 95 P HA -0.162 nan 4.420 nan 0.000 0.217 95 P C 0.904 178.248 177.300 0.073 0.000 1.151 95 P CA 1.916 64.758 63.100 -0.430 0.000 0.849 95 P CB 0.002 30.963 31.700 -1.233 0.000 0.787 96 Y N -3.101 117.404 120.300 0.343 0.000 2.467 96 Y HA 0.319 4.869 4.550 -0.000 0.000 0.259 96 Y C 1.013 176.988 175.900 0.124 0.000 1.084 96 Y CA -0.639 57.701 58.100 0.399 0.000 1.275 96 Y CB -0.606 38.028 38.460 0.290 0.000 1.208 96 Y HN -0.217 nan 8.280 nan 0.000 0.511 97 L N -0.118 121.116 121.223 0.018 0.000 2.334 97 L HA 0.750 5.090 4.340 -0.000 0.000 0.275 97 L C 0.888 177.405 176.870 -0.587 0.000 1.036 97 L CA -0.844 53.862 54.840 -0.222 0.000 0.807 97 L CB 1.228 43.240 42.059 -0.079 0.000 1.231 97 L HN 0.104 nan 8.230 nan 0.000 0.438 98 G N -0.173 108.235 108.800 -0.654 0.000 2.557 98 G HA2 0.222 4.181 3.960 -0.000 0.000 0.292 98 G HA3 0.222 4.181 3.960 -0.000 0.000 0.292 98 G C 0.270 175.066 174.900 -0.173 0.000 1.237 98 G CA -0.401 44.363 45.100 -0.559 0.000 0.978 98 G HN 0.756 nan 8.290 nan 0.000 0.498 99 Q N -1.074 118.700 119.800 -0.043 0.000 2.297 99 Q HA -0.152 4.187 4.340 -0.000 0.000 0.208 99 Q C 2.581 178.572 176.000 -0.015 0.000 0.981 99 Q CA 1.762 57.562 55.803 -0.004 0.000 0.876 99 Q CB -0.154 28.604 28.738 0.033 0.000 0.921 99 Q HN 0.718 nan 8.270 nan 0.000 0.446 100 T N -4.517 110.021 114.554 -0.026 0.000 3.067 100 T HA 0.244 4.594 4.350 -0.000 0.000 0.257 100 T C 1.348 176.033 174.700 -0.025 0.000 1.105 100 T CA 0.596 62.687 62.100 -0.016 0.000 1.104 100 T CB 0.635 69.499 68.868 -0.005 0.000 0.925 100 T HN 0.402 nan 8.240 nan 0.000 0.498 101 G N 0.988 109.757 108.800 -0.051 0.000 2.168 101 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.197 101 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.197 101 G C -0.189 174.683 174.900 -0.047 0.000 0.997 101 G CA -0.245 44.829 45.100 -0.043 0.000 0.658 101 G HN 0.665 nan 8.290 nan 0.000 0.513 102 K N 0.768 121.128 120.400 -0.066 0.000 2.208 102 K HA 0.514 4.834 4.320 -0.000 0.000 0.247 102 K C -0.791 175.759 176.600 -0.083 0.000 0.953 102 K CA -0.979 55.282 56.287 -0.044 0.000 0.837 102 K CB 1.306 33.798 32.500 -0.013 0.000 1.131 102 K HN 0.135 nan 8.250 nan 0.000 0.431 103 D N 1.372 121.767 120.400 -0.010 0.000 2.488 103 D HA -0.043 4.596 4.640 -0.000 0.000 0.238 103 D C -0.596 175.752 176.300 0.079 0.000 1.138 103 D CA 0.455 54.488 54.000 0.055 0.000 0.873 103 D CB 0.104 40.998 40.800 0.157 0.000 1.183 103 D HN 0.201 nan 8.370 nan 0.000 0.458 104 Y N 1.907 122.331 120.300 0.207 0.000 2.717 104 Y HA 0.094 4.644 4.550 -0.000 0.000 0.330 104 Y C -1.163 174.850 175.900 0.189 0.000 1.217 104 Y CA -1.741 56.458 58.100 0.164 0.000 1.506 104 Y CB 0.120 38.668 38.460 0.146 0.000 1.268 104 Y HN 0.445 nan 8.280 nan 0.000 0.561 105 P HA -0.137 nan 4.420 nan 0.000 0.231 105 P C 0.684 178.183 177.300 0.332 0.000 1.158 105 P CA 1.343 64.624 63.100 0.303 0.000 0.763 105 P CB 0.280 32.123 31.700 0.238 0.000 0.805 106 D N -1.660 118.869 120.400 0.214 0.000 2.350 106 D HA -0.044 4.596 4.640 -0.000 0.000 0.213 106 D C 1.604 177.743 176.300 -0.268 0.000 1.031 106 D CA 0.229 54.187 54.000 -0.071 0.000 0.861 106 D CB -0.438 40.331 40.800 -0.052 0.000 0.926 106 D HN -0.162 nan 8.370 nan 0.000 0.520 107 N N 1.023 119.790 118.700 0.111 0.000 2.037 107 N HA -0.200 4.540 4.740 -0.000 0.000 0.196 107 N C 1.888 177.481 175.510 0.139 0.000 1.034 107 N CA 1.577 54.804 53.050 0.295 0.000 0.861 107 N CB -0.772 38.166 38.487 0.753 0.000 1.039 107 N HN 0.555 nan 8.380 nan 0.000 0.427 108 W N 1.689 122.885 121.300 -0.172 0.000 2.304 108 W HA -0.184 4.476 4.660 -0.000 0.000 0.315 108 W C 1.767 178.300 176.519 0.023 0.000 1.233 108 W CA 1.047 58.017 57.345 -0.624 0.000 1.261 108 W CB -1.107 27.404 29.460 -1.582 0.000 1.150 108 W HN 0.121 nan 8.180 nan 0.000 0.494 109 K N 0.925 120.548 120.400 -1.295 0.000 2.103 109 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 109 K C 2.454 178.526 176.600 -0.880 0.000 1.052 109 K CA 1.294 56.856 56.287 -1.208 0.000 0.945 109 K CB -0.150 31.243 32.500 -1.845 0.000 0.722 109 K HN 0.023 nan 8.250 nan 0.000 0.443 110 R N -0.648 119.344 120.500 -0.847 0.000 2.096 110 R HA -0.091 4.248 4.340 -0.000 0.000 0.235 110 R C 1.817 177.668 176.300 -0.750 0.000 1.127 110 R CA 1.450 56.954 56.100 -0.993 0.000 0.968 110 R CB -0.160 29.661 30.300 -0.798 0.000 0.861 110 R HN 0.177 nan 8.270 nan 0.000 0.440 111 F N -0.415 119.528 119.950 -0.012 0.000 2.619 111 F HA 0.262 4.789 4.527 -0.000 0.000 0.293 111 F C 2.224 178.089 175.800 0.108 0.000 1.119 111 F CA 0.196 58.247 58.000 0.085 0.000 1.445 111 F CB -0.294 38.771 39.000 0.108 0.000 1.119 111 F HN -0.019 nan 8.300 nan 0.000 0.573 112 A N 0.242 123.217 122.820 0.258 0.000 1.929 112 A HA 0.057 4.376 4.320 -0.000 0.000 0.216 112 A C 2.436 180.019 177.584 -0.001 0.000 1.176 112 A CA 1.476 53.602 52.037 0.149 0.000 0.628 112 A CB -1.063 18.053 19.000 0.194 0.000 0.816 112 A HN 0.246 nan 8.150 nan 0.000 0.444 113 A N -0.103 122.580 122.820 -0.228 0.000 1.877 113 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 113 A C 2.137 179.595 177.584 -0.211 0.000 1.186 113 A CA 1.747 53.577 52.037 -0.344 0.000 0.620 113 A CB -0.719 17.842 19.000 -0.732 0.000 0.822 113 A HN 0.772 nan 8.150 nan 0.000 0.443 114 L N 0.088 121.262 121.223 -0.081 0.000 2.012 114 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 114 L C 2.473 179.332 176.870 -0.018 0.000 1.073 114 L CA 2.763 57.606 54.840 0.005 0.000 0.748 114 L CB -0.619 41.507 42.059 0.112 0.000 0.891 114 L HN 0.286 nan 8.230 nan 0.000 0.431 115 S N -0.547 115.176 115.700 0.038 0.000 2.368 115 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 115 S C 1.783 176.393 174.600 0.016 0.000 1.029 115 S CA 1.422 59.676 58.200 0.091 0.000 0.988 115 S CB -0.552 62.767 63.200 0.199 0.000 0.838 115 S HN 0.470 nan 8.310 nan 0.000 0.462 116 L N 2.015 123.097 121.223 -0.236 0.000 2.093 116 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 116 L C 2.307 178.954 176.870 -0.372 0.000 1.085 116 L CA 1.721 56.210 54.840 -0.584 0.000 0.755 116 L CB -1.096 40.395 42.059 -0.948 0.000 0.904 116 L HN 0.230 nan 8.230 nan 0.000 0.435 117 A N -0.392 122.190 122.820 -0.397 0.000 1.902 117 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 117 A C 2.449 179.923 177.584 -0.182 0.000 1.181 117 A CA 1.862 53.580 52.037 -0.532 0.000 0.623 117 A CB -1.133 17.537 19.000 -0.550 0.000 0.818 117 A HN 0.570 nan 8.150 nan 0.000 0.443 118 A N -0.280 122.493 122.820 -0.079 0.000 1.898 118 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 118 A C 2.490 180.086 177.584 0.020 0.000 1.181 118 A CA 1.895 53.941 52.037 0.015 0.000 0.620 118 A CB -0.954 18.072 19.000 0.043 0.000 0.819 118 A HN 1.036 nan 8.150 nan 0.000 0.442 119 A N -0.148 122.676 122.820 0.007 0.000 1.933 119 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 119 A C 2.242 179.831 177.584 0.009 0.000 1.175 119 A CA 1.523 53.578 52.037 0.030 0.000 0.628 119 A CB -0.441 18.609 19.000 0.082 0.000 0.814 119 A HN 0.545 nan 8.150 nan 0.000 0.444 120 R N -0.638 119.855 120.500 -0.011 0.000 2.075 120 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 120 R C 1.975 178.289 176.300 0.022 0.000 1.126 120 R CA 1.517 57.635 56.100 0.029 0.000 0.963 120 R CB -0.455 29.907 30.300 0.102 0.000 0.858 120 R HN 0.564 nan 8.270 nan 0.000 0.435 121 I N -0.013 120.582 120.570 0.041 0.000 2.286 121 I HA -0.192 3.977 4.170 -0.000 0.000 0.248 121 I C 2.460 178.558 176.117 -0.032 0.000 1.115 121 I CA 1.451 62.764 61.300 0.022 0.000 1.392 121 I CB -0.553 37.514 38.000 0.111 0.000 1.065 121 I HN 0.332 nan 8.210 nan 0.000 0.418 122 G N 0.334 109.121 108.800 -0.022 0.000 2.448 122 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 122 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 122 G C 1.731 176.591 174.900 -0.067 0.000 1.127 122 G CA 0.716 45.781 45.100 -0.058 0.000 0.766 122 G HN 0.499 nan 8.290 nan 0.000 0.552 123 A N -0.466 122.330 122.820 -0.039 0.000 2.167 123 A HA 0.454 4.774 4.320 -0.000 0.000 0.214 123 A C 1.944 179.498 177.584 -0.052 0.000 1.151 123 A CA 1.432 53.449 52.037 -0.033 0.000 0.735 123 A CB -0.315 18.682 19.000 -0.004 0.000 0.802 123 A HN 1.586 nan 8.150 nan 0.000 0.467 124 G N -1.948 106.806 108.800 -0.077 0.000 2.138 124 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.193 124 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.193 124 G C 0.847 175.694 174.900 -0.087 0.000 0.998 124 G CA 0.505 45.551 45.100 -0.091 0.000 0.668 124 G HN 0.885 nan 8.290 nan 0.000 0.516 125 V N 0.267 120.110 119.914 -0.118 0.000 2.594 125 V HA 0.187 4.307 4.120 -0.000 0.000 0.253 125 V C 1.493 177.375 176.094 -0.355 0.000 1.069 125 V CA 1.661 63.843 62.300 -0.196 0.000 1.082 125 V CB -0.183 31.493 31.823 -0.246 0.000 0.680 125 V HN 0.429 nan 8.190 nan 0.000 0.469 126 L N 1.918 122.956 121.223 -0.309 0.000 2.290 126 L HA 0.366 4.705 4.340 -0.000 0.000 0.284 126 L C -2.210 174.646 176.870 -0.023 0.000 1.078 126 L CA -1.684 53.031 54.840 -0.209 0.000 0.815 126 L CB 0.927 42.940 42.059 -0.076 0.000 1.162 126 L HN 0.125 nan 8.230 nan 0.000 0.435 127 P HA 0.238 nan 4.420 nan 0.000 0.279 127 P C 0.720 178.071 177.300 0.086 0.000 1.239 127 P CA 0.129 63.265 63.100 0.060 0.000 0.789 127 P CB 1.378 33.124 31.700 0.076 0.000 0.933 128 G N 0.430 109.278 108.800 0.081 0.000 2.320 128 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 128 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 128 G C -0.575 174.453 174.900 0.213 0.000 1.033 128 G CA -0.104 45.068 45.100 0.119 0.000 0.620 128 G HN 0.536 nan 8.290 nan 0.000 0.517 129 W N 1.069 122.356 121.300 -0.022 0.000 3.042 129 W HA 0.776 5.436 4.660 -0.000 0.000 0.337 129 W C -0.421 176.076 176.519 -0.036 0.000 1.086 129 W CA -1.069 56.261 57.345 -0.024 0.000 1.236 129 W CB 1.181 30.629 29.460 -0.021 0.000 1.381 129 W HN 0.237 nan 8.180 nan 0.000 0.472 130 R N 6.425 126.474 120.500 -0.752 0.000 2.514 130 R HA 0.495 4.835 4.340 -0.000 0.000 0.296 130 R C -2.623 173.056 176.300 -1.035 0.000 1.012 130 R CA -1.604 54.075 56.100 -0.702 0.000 0.897 130 R CB 1.961 32.053 30.300 -0.345 0.000 1.184 130 R HN 0.159 nan 8.270 nan 0.000 0.440 131 P HA 0.081 nan 4.420 nan 0.000 0.270 131 P C -0.808 176.251 177.300 -0.400 0.000 1.223 131 P CA -0.215 62.410 63.100 -0.792 0.000 0.785 131 P CB 0.672 32.077 31.700 -0.490 0.000 0.923 135 H N 3.062 122.092 119.070 -0.066 0.000 2.718 135 H HA 0.792 5.347 4.556 -0.000 0.000 0.295 135 H C -0.109 175.171 175.328 -0.080 0.000 1.051 135 H CA -0.026 55.978 56.048 -0.074 0.000 1.260 135 H CB 1.313 31.054 29.762 -0.036 0.000 1.403 135 H HN 1.008 nan 8.280 nan 0.000 0.488 136 A N 5.314 128.216 122.820 0.138 0.000 2.306 136 A HA 0.346 4.666 4.320 -0.000 0.000 0.314 136 A C -0.880 176.676 177.584 -0.048 0.000 1.164 136 A CA -0.610 51.462 52.037 0.058 0.000 0.822 136 A CB 0.648 19.705 19.000 0.094 0.000 1.130 136 A HN 0.835 nan 8.150 nan 0.000 0.496 137 H N 1.520 120.658 119.070 0.114 0.000 2.505 137 H HA 0.345 4.900 4.556 -0.000 0.000 0.338 137 H C -0.697 174.718 175.328 0.145 0.000 1.057 137 H CA 0.030 56.186 56.048 0.181 0.000 1.202 137 H CB 1.363 31.172 29.762 0.078 0.000 1.466 137 H HN 0.936 nan 8.280 nan 0.000 0.499 138 D N 0.725 121.345 120.400 0.367 0.000 8.589 138 D HA -0.251 4.389 4.640 -0.000 0.000 0.344 138 D C 1.426 177.842 176.300 0.195 0.000 2.817 138 D CA 1.164 55.331 54.000 0.280 0.000 1.929 138 D CB -0.194 40.724 40.800 0.196 0.000 1.170 138 D HN 0.797 nan 8.370 nan 0.000 1.202 139 W N 0.457 121.851 121.300 0.157 0.000 2.338 139 W HA -0.213 4.447 4.660 -0.000 0.000 0.304 139 W C 1.494 178.144 176.519 0.219 0.000 1.212 139 W CA 1.342 58.798 57.345 0.186 0.000 1.264 139 W CB -1.038 28.521 29.460 0.166 0.000 1.142 139 W HN 0.371 nan 8.180 nan 0.000 0.512 140 Q N 1.462 120.579 119.800 -1.139 0.000 2.308 140 Q HA -0.095 4.245 4.340 -0.000 0.000 0.209 140 Q C 2.340 178.227 176.000 -0.189 0.000 0.985 140 Q CA 2.922 58.077 55.803 -1.081 0.000 0.881 140 Q CB -0.651 27.123 28.738 -1.605 0.000 0.917 140 Q HN 0.465 nan 8.270 nan 0.000 0.443 141 A N -0.908 121.873 122.820 -0.065 0.000 2.469 141 A HA 0.619 4.939 4.320 -0.000 0.000 0.245 141 A C 0.867 178.519 177.584 0.113 0.000 1.221 141 A CA 0.183 52.255 52.037 0.058 0.000 0.946 141 A CB 0.144 19.177 19.000 0.054 0.000 1.049 141 A HN 0.278 nan 8.150 nan 0.000 0.529 145 P HA 0.145 nan 4.420 nan 0.000 0.221 145 P C 1.472 178.787 177.300 0.024 0.000 1.150 145 P CA 0.444 63.566 63.100 0.036 0.000 0.800 145 P CB -0.105 31.613 31.700 0.029 0.000 0.787 146 V N -1.582 118.338 119.914 0.010 0.000 2.270 146 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 146 V C 1.427 177.555 176.094 0.058 0.000 1.043 146 V CA 1.377 63.684 62.300 0.012 0.000 1.014 146 V CB -1.096 30.643 31.823 -0.140 0.000 0.645 146 V HN 0.001 nan 8.190 nan 0.000 0.447 150 Y N 1.376 121.707 120.300 0.053 0.000 2.523 150 Y HA 0.567 5.116 4.550 -0.000 0.000 0.279 150 Y C 1.114 177.065 175.900 0.085 0.000 1.139 150 Y CA 0.394 58.531 58.100 0.062 0.000 1.296 150 Y CB 0.044 38.512 38.460 0.012 0.000 1.045 150 Y HN 0.258 nan 8.280 nan 0.000 0.538 151 A N 0.580 123.499 122.820 0.165 0.000 2.406 151 A HA -0.005 4.315 4.320 -0.000 0.000 0.243 151 A C 1.653 179.291 177.584 0.091 0.000 1.082 151 A CA 0.010 52.125 52.037 0.131 0.000 0.786 151 A CB 0.197 19.259 19.000 0.102 0.000 1.029 151 A HN 0.494 nan 8.150 nan 0.000 0.495 152 E N 0.496 120.745 120.200 0.082 0.000 2.077 152 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 152 E C 0.191 176.816 176.600 0.042 0.000 0.989 152 E CA 1.336 57.775 56.400 0.064 0.000 0.800 152 E CB -0.110 29.625 29.700 0.058 0.000 0.746 152 E HN 0.741 nan 8.360 nan 0.000 0.452 153 T N 4.018 118.593 114.554 0.035 0.000 2.888 153 T HA 0.095 4.445 4.350 -0.000 0.000 0.301 153 T C -2.295 172.410 174.700 0.008 0.000 1.001 153 T CA -1.043 61.068 62.100 0.018 0.000 1.147 153 T CB 1.026 69.901 68.868 0.012 0.000 0.931 153 T HN 0.190 nan 8.240 nan 0.000 0.541 154 P HA 0.089 nan 4.420 nan 0.000 0.271 154 P C 0.291 177.579 177.300 -0.019 0.000 1.220 154 P CA -0.406 62.687 63.100 -0.011 0.000 0.768 154 P CB 0.500 32.193 31.700 -0.012 0.000 0.848 155 E N 4.346 124.531 120.200 -0.025 0.000 2.418 155 E HA 0.108 4.458 4.350 -0.000 0.000 0.261 155 E C 0.222 176.802 176.600 -0.034 0.000 1.070 155 E CA -0.483 55.901 56.400 -0.027 0.000 0.931 155 E CB 0.466 30.146 29.700 -0.033 0.000 0.954 155 E HN 0.431 nan 8.360 nan 0.000 0.439 156 I N -1.900 118.645 120.570 -0.040 0.000 3.223 156 I HA 0.470 4.640 4.170 -0.000 0.000 0.317 156 I C -2.278 173.811 176.117 -0.047 0.000 1.050 156 I CA -3.013 58.255 61.300 -0.052 0.000 1.069 156 I CB 0.348 38.303 38.000 -0.075 0.000 1.406 156 I HN 0.301 nan 8.210 nan 0.000 0.596 157 P HA 0.197 nan 4.420 nan 0.000 0.272 157 P C -1.202 176.067 177.300 -0.051 0.000 1.230 157 P CA -0.220 62.852 63.100 -0.046 0.000 0.788 157 P CB 0.869 32.541 31.700 -0.047 0.000 0.949 158 S N 1.052 116.729 115.700 -0.038 0.000 2.540 158 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 158 S C -1.405 173.179 174.600 -0.027 0.000 1.123 158 S CA -0.794 57.388 58.200 -0.030 0.000 0.907 158 S CB 1.073 64.270 63.200 -0.005 0.000 1.081 158 S HN 0.296 nan 8.310 nan 0.000 0.476 159 L N 2.777 123.976 121.223 -0.041 0.000 2.325 159 L HA 0.785 5.125 4.340 -0.000 0.000 0.281 159 L C -1.470 175.414 176.870 0.023 0.000 1.004 159 L CA -0.895 53.912 54.840 -0.054 0.000 0.823 159 L CB 1.471 43.406 42.059 -0.205 0.000 1.236 159 L HN 0.851 nan 8.230 nan 0.000 0.415 160 L N 4.794 126.048 121.223 0.053 0.000 2.287 160 L HA 0.655 4.995 4.340 -0.000 0.000 0.287 160 L C -0.448 176.487 176.870 0.109 0.000 1.022 160 L CA 0.350 55.246 54.840 0.093 0.000 0.814 160 L CB 1.590 43.700 42.059 0.084 0.000 1.217 160 L HN 0.720 nan 8.230 nan 0.000 0.420 161 T N 6.577 121.214 114.554 0.139 0.000 2.767 161 T HA 0.561 4.910 4.350 -0.000 0.000 0.284 161 T C 0.075 174.839 174.700 0.107 0.000 0.973 161 T CA -0.114 62.067 62.100 0.134 0.000 0.996 161 T CB 0.603 69.606 68.868 0.226 0.000 0.927 161 T HN 0.437 nan 8.240 nan 0.000 0.456 162 I N 3.804 124.409 120.570 0.059 0.000 2.315 162 I HA 0.285 4.454 4.170 -0.000 0.000 0.291 162 I C 1.138 177.284 176.117 0.047 0.000 1.006 162 I CA -0.592 60.777 61.300 0.115 0.000 1.265 162 I CB 0.943 39.015 38.000 0.119 0.000 1.387 162 I HN 0.783 nan 8.210 nan 0.000 0.475 163 H N 4.145 123.358 119.070 0.238 0.000 2.481 163 H HA 0.247 4.803 4.556 -0.000 0.000 0.291 163 H C -0.054 175.388 175.328 0.191 0.000 1.009 163 H CA 0.291 56.469 56.048 0.217 0.000 1.282 163 H CB 0.779 30.659 29.762 0.197 0.000 1.457 163 H HN 0.504 nan 8.280 nan 0.000 0.525 164 N N 1.430 120.312 118.700 0.303 0.000 2.696 164 N HA 0.125 4.865 4.740 -0.000 0.000 0.246 164 N C 0.432 175.967 175.510 0.041 0.000 1.057 164 N CA 0.004 53.111 53.050 0.095 0.000 0.867 164 N CB 2.050 40.539 38.487 0.003 0.000 1.141 164 N HN 0.226 nan 8.380 nan 0.000 0.517 165 I N 1.098 121.729 120.570 0.103 0.000 3.176 165 I HA -0.129 4.041 4.170 -0.000 0.000 0.275 165 I C 1.721 177.811 176.117 -0.043 0.000 1.298 165 I CA 0.614 61.959 61.300 0.075 0.000 1.445 165 I CB 0.321 38.399 38.000 0.130 0.000 1.075 165 I HN 0.415 nan 8.210 nan 0.000 0.482 166 A N 0.265 122.947 122.820 -0.230 0.000 2.081 166 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 166 A C 0.406 177.897 177.584 -0.156 0.000 1.158 166 A CA 0.329 52.197 52.037 -0.283 0.000 0.724 166 A CB -0.164 18.571 19.000 -0.441 0.000 0.826 166 A HN 0.321 nan 8.150 nan 0.000 0.463 167 F N 0.693 120.640 119.950 -0.005 0.000 2.334 167 F HA 0.418 4.945 4.527 -0.000 0.000 0.367 167 F C 0.960 176.635 175.800 -0.208 0.000 1.115 167 F CA -1.091 56.817 58.000 -0.154 0.000 1.116 167 F CB 0.897 39.904 39.000 0.011 0.000 1.230 167 F HN 0.227 nan 8.300 nan 0.000 0.484 168 Q N 1.508 121.183 119.800 -0.208 0.000 2.217 168 Q HA 0.257 4.597 4.340 -0.000 0.000 0.217 168 Q C 1.197 177.002 176.000 -0.325 0.000 0.844 168 Q CA 0.108 55.800 55.803 -0.185 0.000 0.957 168 Q CB 1.040 29.655 28.738 -0.204 0.000 1.127 168 Q HN 0.925 nan 8.270 nan 0.000 0.503 169 G N 2.551 110.809 108.800 -0.904 0.000 2.350 169 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.298 169 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.298 169 G C -0.373 173.983 174.900 -0.906 0.000 1.037 169 G CA 0.316 44.771 45.100 -1.074 0.000 1.074 169 G HN 0.363 nan 8.290 nan 0.000 0.511 170 Q N -0.720 118.480 119.800 -1.000 0.000 2.274 170 Q HA 0.720 5.060 4.340 -0.000 0.000 0.256 170 Q C -0.411 175.037 176.000 -0.920 0.000 0.927 170 Q CA -0.491 54.952 55.803 -0.599 0.000 0.939 170 Q CB 0.496 29.056 28.738 -0.295 0.000 1.201 170 Q HN 0.296 nan 8.270 nan 0.000 0.426 171 F N 0.216 120.117 119.950 -0.082 0.000 2.629 171 F HA 0.537 5.064 4.527 -0.000 0.000 0.316 171 F C 0.722 176.498 175.800 -0.040 0.000 1.081 171 F CA -0.864 57.079 58.000 -0.095 0.000 0.954 171 F CB 1.260 40.154 39.000 -0.176 0.000 1.337 171 F HN 0.590 nan 8.300 nan 0.000 0.474 172 G N -0.004 108.871 108.800 0.125 0.000 2.544 172 G HA2 0.378 4.338 3.960 -0.000 0.000 0.242 172 G HA3 0.378 4.338 3.960 -0.000 0.000 0.242 172 G C 0.708 175.621 174.900 0.022 0.000 1.247 172 G CA 0.010 45.144 45.100 0.057 0.000 0.840 172 G HN 0.969 nan 8.290 nan 0.000 0.578 173 A N 1.419 124.258 122.820 0.031 0.000 2.178 173 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 173 A C 2.121 179.621 177.584 -0.140 0.000 1.157 173 A CA 1.470 53.469 52.037 -0.062 0.000 0.689 173 A CB -0.352 18.643 19.000 -0.008 0.000 0.787 173 A HN 0.788 nan 8.150 nan 0.000 0.465 174 N N 0.907 119.540 118.700 -0.111 0.000 2.571 174 N HA -0.089 4.651 4.740 -0.000 0.000 0.189 174 N C 1.247 176.622 175.510 -0.226 0.000 1.154 174 N CA 1.261 54.233 53.050 -0.129 0.000 0.907 174 N CB -0.504 37.930 38.487 -0.088 0.000 0.977 174 N HN 0.779 nan 8.380 nan 0.000 0.449 175 I N -4.775 115.584 120.570 -0.351 0.000 3.783 175 I HA 0.216 4.386 4.170 -0.000 0.000 0.310 175 I C 1.825 177.717 176.117 -0.375 0.000 1.274 175 I CA -0.425 60.481 61.300 -0.655 0.000 1.294 175 I CB -0.343 36.849 38.000 -1.347 0.000 1.051 175 I HN -0.249 nan 8.210 nan 0.000 0.435 176 F N 3.405 123.146 119.950 -0.349 0.000 2.091 176 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 176 F C 2.676 178.366 175.800 -0.183 0.000 1.103 176 F CA 2.143 59.963 58.000 -0.300 0.000 1.228 176 F CB -0.399 38.267 39.000 -0.557 0.000 0.984 176 F HN 0.305 nan 8.300 nan 0.000 0.477 177 S N -0.948 114.614 115.700 -0.230 0.000 2.595 177 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 177 S C 1.406 175.904 174.600 -0.169 0.000 0.974 177 S CA 0.497 58.571 58.200 -0.209 0.000 0.942 177 S CB -0.435 62.728 63.200 -0.062 0.000 0.766 177 S HN 0.335 nan 8.310 nan 0.000 0.536 178 K N 0.624 120.937 120.400 -0.144 0.000 2.358 178 K HA 0.395 4.715 4.320 -0.000 0.000 0.200 178 K C 0.891 177.544 176.600 0.089 0.000 1.030 178 K CA 0.024 56.329 56.287 0.030 0.000 1.097 178 K CB 0.064 32.685 32.500 0.201 0.000 0.862 178 K HN 0.424 nan 8.250 nan 0.000 0.534 179 L N 0.589 121.768 121.223 -0.074 0.000 2.592 179 L HA 0.220 4.560 4.340 -0.000 0.000 0.227 179 L C 0.547 177.432 176.870 0.025 0.000 1.127 179 L CA 0.007 54.857 54.840 0.017 0.000 0.884 179 L CB -0.284 41.717 42.059 -0.096 0.000 1.065 179 L HN 0.080 nan 8.230 nan 0.000 0.457 180 A N 0.684 123.459 122.820 -0.075 0.000 2.739 180 A HA -0.197 4.123 4.320 -0.000 0.000 0.296 180 A C -0.109 177.468 177.584 -0.010 0.000 1.488 180 A CA 0.746 52.763 52.037 -0.032 0.000 0.746 180 A CB -2.128 16.875 19.000 0.005 0.000 1.047 180 A HN 0.354 nan 8.150 nan 0.000 0.477 181 L N -1.025 120.087 121.223 -0.185 0.000 2.323 181 L HA 0.653 4.993 4.340 -0.000 0.000 0.265 181 L C -2.111 174.654 176.870 -0.174 0.000 1.012 181 L CA -2.562 52.168 54.840 -0.183 0.000 0.820 181 L CB 1.909 43.784 42.059 -0.305 0.000 1.334 181 L HN 0.155 nan 8.230 nan 0.000 0.427 182 P HA 0.171 nan 4.420 nan 0.000 0.274 182 P C 0.092 177.410 177.300 0.030 0.000 1.231 182 P CA -0.336 62.736 63.100 -0.046 0.000 0.790 182 P CB 0.995 32.650 31.700 -0.075 0.000 0.951 183 A N 2.396 125.333 122.820 0.195 0.000 1.948 183 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 183 A C 1.773 179.456 177.584 0.166 0.000 1.177 183 A CA 1.769 53.971 52.037 0.276 0.000 0.636 183 A CB -1.567 17.564 19.000 0.219 0.000 0.815 183 A HN 0.811 nan 8.150 nan 0.000 0.449 184 H N -1.471 117.649 119.070 0.084 0.000 2.563 184 H HA 0.324 4.879 4.556 -0.000 0.000 0.272 184 H C 1.648 176.966 175.328 -0.016 0.000 1.005 184 H CA 0.948 57.025 56.048 0.049 0.000 1.171 184 H CB -0.587 29.229 29.762 0.090 0.000 1.351 184 H HN 0.405 nan 8.280 nan 0.000 0.602 185 A N 0.730 123.270 122.820 -0.465 0.000 2.167 185 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 185 A C 1.409 178.935 177.584 -0.098 0.000 1.151 185 A CA 0.056 51.730 52.037 -0.606 0.000 0.735 185 A CB -0.769 17.637 19.000 -0.991 0.000 0.802 185 A HN 0.336 nan 8.150 nan 0.000 0.467 186 F N 0.764 120.512 119.950 -0.336 0.000 2.664 186 F HA 0.384 4.911 4.527 -0.000 0.000 0.301 186 F C 1.198 176.843 175.800 -0.257 0.000 1.126 186 F CA -0.857 56.838 58.000 -0.509 0.000 1.373 186 F CB -0.585 37.709 39.000 -1.176 0.000 1.042 186 F HN 0.129 nan 8.300 nan 0.000 0.535 190 G N 2.088 110.938 108.800 0.084 0.000 3.271 190 G HA2 0.441 4.401 3.960 -0.000 0.000 0.174 190 G HA3 0.441 4.401 3.960 -0.000 0.000 0.174 190 G C 0.924 175.880 174.900 0.093 0.000 1.385 190 G CA -0.076 45.097 45.100 0.122 0.000 0.979 190 G HN 0.307 nan 8.290 nan 0.000 0.610 191 I N -0.489 120.150 120.570 0.114 0.000 3.883 191 I HA 0.332 4.502 4.170 -0.000 0.000 0.326 191 I C 0.511 176.732 176.117 0.174 0.000 1.283 191 I CA -0.020 61.392 61.300 0.185 0.000 1.161 191 I CB -0.106 38.065 38.000 0.284 0.000 1.012 191 I HN 0.284 nan 8.210 nan 0.000 0.421 192 E N 1.860 122.007 120.200 -0.090 0.000 2.373 192 E HA 0.093 4.443 4.350 -0.000 0.000 0.267 192 E C -1.088 175.474 176.600 -0.064 0.000 1.032 192 E CA 0.047 56.236 56.400 -0.351 0.000 0.889 192 E CB 0.572 29.645 29.700 -1.046 0.000 0.984 192 E HN 0.381 nan 8.360 nan 0.000 0.425 193 Y N 4.258 124.468 120.300 -0.150 0.000 2.325 193 Y HA 0.194 4.744 4.550 -0.000 0.000 0.336 193 Y C -1.463 174.410 175.900 -0.044 0.000 1.130 193 Y CA -1.136 56.878 58.100 -0.143 0.000 1.264 193 Y CB 0.204 38.673 38.460 0.015 0.000 1.128 193 Y HN 0.632 nan 8.280 nan 0.000 0.469 194 Y N 4.570 124.646 120.300 -0.373 0.000 3.234 194 Y HA -0.391 4.159 4.550 -0.000 0.000 0.207 194 Y C 0.858 176.681 175.900 -0.128 0.000 1.316 194 Y CA 1.328 59.248 58.100 -0.300 0.000 1.309 194 Y CB -2.008 36.199 38.460 -0.422 0.000 1.408 194 Y HN 0.879 nan 8.280 nan 0.000 0.544 195 N N -3.005 115.677 118.700 -0.031 0.000 2.955 195 N HA -0.228 4.512 4.740 -0.000 0.000 0.230 195 N C -0.129 175.513 175.510 0.221 0.000 0.891 195 N CA 1.415 54.499 53.050 0.056 0.000 1.002 195 N CB -0.511 38.015 38.487 0.066 0.000 1.063 195 N HN 0.533 nan 8.380 nan 0.000 0.601 196 D N -0.294 120.237 120.400 0.220 0.000 2.549 196 D HA 0.528 5.168 4.640 -0.000 0.000 0.270 196 D C -0.017 176.536 176.300 0.421 0.000 1.181 196 D CA -0.331 53.846 54.000 0.295 0.000 1.070 196 D CB 1.222 42.158 40.800 0.227 0.000 1.154 196 D HN -0.156 nan 8.370 nan 0.000 0.602 197 V N 0.348 120.502 119.914 0.400 0.000 2.483 197 V HA 0.450 4.569 4.120 -0.000 0.000 0.295 197 V C -0.154 176.175 176.094 0.392 0.000 1.035 197 V CA -0.328 62.261 62.300 0.483 0.000 0.896 197 V CB 1.604 33.712 31.823 0.476 0.000 0.986 197 V HN 0.471 nan 8.190 nan 0.000 0.447 198 S N 4.229 120.163 115.700 0.391 0.000 2.756 198 S HA 0.490 4.960 4.470 -0.000 0.000 0.303 198 S C 0.539 175.406 174.600 0.445 0.000 1.135 198 S CA -0.586 57.762 58.200 0.247 0.000 1.066 198 S CB 0.559 63.744 63.200 -0.025 0.000 1.008 198 S HN 0.554 nan 8.310 nan 0.000 0.482 199 F N 2.680 122.796 119.950 0.276 0.000 2.146 199 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 199 F C 1.972 177.914 175.800 0.235 0.000 1.096 199 F CA 0.537 58.733 58.000 0.326 0.000 1.275 199 F CB 0.045 39.379 39.000 0.557 0.000 1.008 199 F HN 0.535 nan 8.300 nan 0.000 0.480 200 L N 0.780 122.242 121.223 0.398 0.000 2.056 200 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 200 L C 2.375 179.325 176.870 0.133 0.000 1.078 200 L CA 1.725 56.718 54.840 0.255 0.000 0.749 200 L CB -0.786 41.394 42.059 0.201 0.000 0.901 200 L HN -0.134 nan 8.230 nan 0.000 0.433 201 K N -0.140 120.293 120.400 0.054 0.000 2.057 201 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 201 K C 1.963 178.613 176.600 0.084 0.000 1.049 201 K CA 1.438 57.733 56.287 0.013 0.000 0.931 201 K CB -0.791 31.663 32.500 -0.077 0.000 0.714 201 K HN 0.479 nan 8.250 nan 0.000 0.440 202 G N 0.204 109.086 108.800 0.137 0.000 2.491 202 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 202 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 202 G C 1.682 176.643 174.900 0.102 0.000 1.180 202 G CA 1.233 46.412 45.100 0.131 0.000 0.774 202 G HN 0.488 nan 8.290 nan 0.000 0.562 203 G N 0.667 109.533 108.800 0.110 0.000 2.422 203 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 203 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 203 G C 1.802 176.745 174.900 0.071 0.000 1.146 203 G CA 0.653 45.807 45.100 0.090 0.000 0.769 203 G HN 0.427 nan 8.290 nan 0.000 0.547 204 L N 0.022 121.287 121.223 0.070 0.000 2.191 204 L HA -0.083 4.256 4.340 -0.000 0.000 0.212 204 L C 3.016 179.903 176.870 0.029 0.000 1.103 204 L CA 0.786 55.653 54.840 0.044 0.000 0.769 204 L CB -0.180 41.901 42.059 0.038 0.000 0.908 204 L HN 0.209 nan 8.230 nan 0.000 0.438 205 Q N -0.825 119.001 119.800 0.042 0.000 2.269 205 Q HA -0.058 4.281 4.340 -0.000 0.000 0.201 205 Q C 2.127 178.144 176.000 0.028 0.000 0.946 205 Q CA 1.750 57.576 55.803 0.038 0.000 0.877 205 Q CB 0.154 28.927 28.738 0.059 0.000 0.963 205 Q HN 0.618 nan 8.270 nan 0.000 0.472 206 T N -3.122 111.450 114.554 0.030 0.000 2.990 206 T HA 0.429 4.779 4.350 -0.000 0.000 0.250 206 T C 0.849 175.547 174.700 -0.003 0.000 1.041 206 T CA 0.233 62.337 62.100 0.007 0.000 1.010 206 T CB 0.241 69.113 68.868 0.007 0.000 1.003 206 T HN 0.123 nan 8.240 nan 0.000 0.499 207 A N 1.852 124.678 122.820 0.009 0.000 2.462 207 A HA 0.453 4.773 4.320 -0.000 0.000 0.243 207 A C 1.631 179.210 177.584 -0.009 0.000 1.076 207 A CA 0.104 52.145 52.037 0.006 0.000 0.773 207 A CB -0.033 18.979 19.000 0.021 0.000 1.010 207 A HN 0.343 nan 8.150 nan 0.000 0.493 208 T N 1.092 115.639 114.554 -0.011 0.000 2.788 208 T HA 0.194 4.544 4.350 -0.000 0.000 0.268 208 T C 0.839 175.534 174.700 -0.010 0.000 1.044 208 T CA 1.733 63.825 62.100 -0.013 0.000 1.139 208 T CB -0.218 68.643 68.868 -0.012 0.000 0.867 208 T HN 1.272 nan 8.240 nan 0.000 0.454 209 A N 0.222 123.045 122.820 0.005 0.000 2.515 209 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 209 A C -1.424 176.184 177.584 0.041 0.000 1.059 209 A CA -0.887 51.172 52.037 0.037 0.000 0.698 209 A CB 1.254 20.311 19.000 0.096 0.000 1.289 209 A HN 0.280 nan 8.150 nan 0.000 0.404 210 L N 1.283 122.532 121.223 0.043 0.000 2.333 210 L HA 0.877 5.217 4.340 -0.000 0.000 0.269 210 L C 0.288 177.199 176.870 0.068 0.000 1.010 210 L CA -0.625 54.236 54.840 0.035 0.000 0.818 210 L CB 2.208 44.260 42.059 -0.012 0.000 1.306 210 L HN 0.959 nan 8.230 nan 0.000 0.430 211 S N -0.099 115.641 115.700 0.066 0.000 2.565 211 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 211 S C -0.940 173.697 174.600 0.061 0.000 1.153 211 S CA -0.569 57.674 58.200 0.072 0.000 0.835 211 S CB 2.381 65.639 63.200 0.097 0.000 1.122 211 S HN 0.695 nan 8.310 nan 0.000 0.462 212 T N -0.566 114.019 114.554 0.051 0.000 2.804 212 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 212 T C 0.461 175.219 174.700 0.097 0.000 1.099 212 T CA 0.051 62.197 62.100 0.076 0.000 1.011 212 T CB 1.164 70.092 68.868 0.100 0.000 1.291 212 T HN 1.764 nan 8.240 nan 0.000 0.523 213 V N 1.455 121.444 119.914 0.125 0.000 3.570 213 V HA 0.497 4.617 4.120 -0.000 0.000 0.293 213 V C 0.178 176.289 176.094 0.028 0.000 1.237 213 V CA 0.551 62.904 62.300 0.089 0.000 1.226 213 V CB -1.900 29.969 31.823 0.076 0.000 1.028 213 V HN 0.927 nan 8.190 nan 0.000 0.430 214 S N -2.679 113.041 115.700 0.033 0.000 2.608 214 S HA 0.455 4.925 4.470 -0.000 0.000 0.285 214 S C -2.685 171.906 174.600 -0.014 0.000 1.108 214 S CA -0.364 57.823 58.200 -0.022 0.000 0.858 214 S CB 1.310 64.475 63.200 -0.059 0.000 1.077 214 S HN 0.032 nan 8.310 nan 0.000 0.450 215 P HA -0.049 nan 4.420 nan 0.000 0.215 215 P C 1.461 178.730 177.300 -0.052 0.000 1.153 215 P CA 1.661 64.731 63.100 -0.050 0.000 0.853 215 P CB -0.012 31.654 31.700 -0.058 0.000 0.788 216 S N -1.936 113.731 115.700 -0.054 0.000 2.383 216 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 216 S C 1.816 176.381 174.600 -0.058 0.000 1.026 216 S CA 0.795 58.956 58.200 -0.066 0.000 0.981 216 S CB -1.151 61.997 63.200 -0.086 0.000 0.818 216 S HN 0.146 nan 8.310 nan 0.000 0.472 217 Y N 2.415 122.605 120.300 -0.184 0.000 2.352 217 Y HA 0.023 4.573 4.550 -0.000 0.000 0.292 217 Y C 2.303 178.126 175.900 -0.128 0.000 1.136 217 Y CA 0.375 58.352 58.100 -0.205 0.000 1.227 217 Y CB -0.775 37.575 38.460 -0.183 0.000 0.991 217 Y HN 0.221 nan 8.280 nan 0.000 0.545 218 A N -0.179 122.558 122.820 -0.138 0.000 2.015 218 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 218 A C 2.068 179.549 177.584 -0.172 0.000 1.163 218 A CA 1.708 53.637 52.037 -0.180 0.000 0.646 218 A CB -0.447 18.493 19.000 -0.100 0.000 0.806 218 A HN 0.609 nan 8.150 nan 0.000 0.448 219 E N -0.359 119.759 120.200 -0.136 0.000 2.086 219 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 219 E C 1.853 178.396 176.600 -0.094 0.000 0.975 219 E CA 0.903 57.246 56.400 -0.095 0.000 0.813 219 E CB -0.149 29.511 29.700 -0.067 0.000 0.768 219 E HN 0.717 nan 8.360 nan 0.000 0.457 220 E N 1.216 121.323 120.200 -0.155 0.000 2.153 220 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 220 E C 2.194 178.777 176.600 -0.029 0.000 0.988 220 E CA 1.125 57.449 56.400 -0.127 0.000 0.811 220 E CB -0.345 29.044 29.700 -0.519 0.000 0.746 220 E HN 0.442 nan 8.360 nan 0.000 0.466 221 I N -1.433 118.995 120.570 -0.237 0.000 3.334 221 I HA -0.068 4.102 4.170 -0.000 0.000 0.282 221 I C 1.569 177.659 176.117 -0.045 0.000 1.313 221 I CA 0.692 61.899 61.300 -0.156 0.000 1.396 221 I CB -0.166 37.636 38.000 -0.331 0.000 1.054 221 I HN 0.012 nan 8.210 nan 0.000 0.495 222 L N 1.485 122.689 121.223 -0.031 0.000 2.558 222 L HA 0.140 4.480 4.340 -0.000 0.000 0.225 222 L C 1.100 177.991 176.870 0.035 0.000 1.128 222 L CA 0.244 55.082 54.840 -0.004 0.000 0.868 222 L CB -0.414 41.636 42.059 -0.016 0.000 1.006 222 L HN 0.455 nan 8.230 nan 0.000 0.454 223 T N -4.473 110.127 114.554 0.076 0.000 2.925 223 T HA 0.550 4.899 4.350 -0.000 0.000 0.285 223 T C 1.135 175.884 174.700 0.082 0.000 1.021 223 T CA -0.150 62.005 62.100 0.092 0.000 1.042 223 T CB 2.535 71.488 68.868 0.142 0.000 1.037 223 T HN 0.021 nan 8.240 nan 0.000 0.481 224 A N 1.163 124.008 122.820 0.041 0.000 1.978 224 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 224 A C 2.038 179.599 177.584 -0.037 0.000 1.170 224 A CA 1.744 53.787 52.037 0.011 0.000 0.636 224 A CB -1.018 17.981 19.000 -0.002 0.000 0.810 224 A HN 0.927 nan 8.150 nan 0.000 0.448 225 E N -1.279 118.869 120.200 -0.088 0.000 2.153 225 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 225 E C 0.992 177.284 176.600 -0.512 0.000 0.988 225 E CA 1.443 57.645 56.400 -0.331 0.000 0.811 225 E CB -0.216 29.187 29.700 -0.494 0.000 0.746 225 E HN 0.770 nan 8.360 nan 0.000 0.466 226 F N -1.321 118.659 119.950 0.050 0.000 2.784 226 F HA 0.342 4.869 4.527 -0.000 0.000 0.323 226 F C 1.446 177.258 175.800 0.020 0.000 1.085 226 F CA -0.099 57.944 58.000 0.072 0.000 1.196 226 F CB -0.017 39.078 39.000 0.157 0.000 1.053 226 F HN -0.080 nan 8.300 nan 0.000 0.578 230 L N 2.105 123.416 121.223 0.147 0.000 2.667 230 L HA 0.208 4.548 4.340 -0.000 0.000 0.232 230 L C 2.531 179.448 176.870 0.078 0.000 1.138 230 L CA 0.424 55.331 54.840 0.111 0.000 0.921 230 L CB 0.277 42.350 42.059 0.023 0.000 1.180 230 L HN 0.313 nan 8.230 nan 0.000 0.487 231 E N 0.829 121.074 120.200 0.075 0.000 2.118 231 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 231 E C 1.925 178.553 176.600 0.047 0.000 0.992 231 E CA 1.616 58.045 56.400 0.049 0.000 0.804 231 E CB -0.465 29.265 29.700 0.050 0.000 0.741 231 E HN 0.372 nan 8.360 nan 0.000 0.458 232 G N 1.803 110.642 108.800 0.066 0.000 2.433 232 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 232 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 232 G C 1.865 176.791 174.900 0.043 0.000 1.186 232 G CA 1.557 46.688 45.100 0.053 0.000 0.779 232 G HN 0.225 nan 8.290 nan 0.000 0.543 233 V N 1.276 121.224 119.914 0.057 0.000 2.287 233 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 233 V C 2.828 178.936 176.094 0.024 0.000 1.053 233 V CA 1.822 64.148 62.300 0.043 0.000 1.027 233 V CB -0.426 31.432 31.823 0.058 0.000 0.646 233 V HN 0.406 nan 8.190 nan 0.000 0.447 234 I N 0.474 121.054 120.570 0.017 0.000 2.252 234 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 234 I C 2.621 178.732 176.117 -0.011 0.000 1.102 234 I CA 1.624 62.919 61.300 -0.008 0.000 1.385 234 I CB -1.002 36.986 38.000 -0.019 0.000 1.064 234 I HN 0.412 nan 8.210 nan 0.000 0.414 235 G N 0.703 109.506 108.800 0.005 0.000 2.440 235 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 235 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 235 G C 1.787 176.707 174.900 0.033 0.000 1.154 235 G CA 1.139 46.246 45.100 0.012 0.000 0.767 235 G HN 0.508 nan 8.290 nan 0.000 0.552 236 S N 0.072 115.794 115.700 0.037 0.000 2.469 236 S HA -0.010 4.460 4.470 -0.000 0.000 0.238 236 S C 1.777 176.442 174.600 0.107 0.000 0.998 236 S CA 0.728 58.966 58.200 0.063 0.000 0.957 236 S CB -0.069 63.158 63.200 0.046 0.000 0.764 236 S HN 0.352 nan 8.310 nan 0.000 0.514 237 R N 0.179 120.694 120.500 0.025 0.000 2.652 237 R HA 0.462 4.802 4.340 -0.000 0.000 0.372 237 R C 1.648 177.831 176.300 -0.195 0.000 1.104 237 R CA 0.496 56.524 56.100 -0.120 0.000 1.072 237 R CB -0.031 30.190 30.300 -0.132 0.000 1.367 237 R HN 0.470 nan 8.270 nan 0.000 0.577 238 A N 1.748 124.558 122.820 -0.015 0.000 1.940 238 A HA -0.224 4.095 4.320 -0.000 0.000 0.219 238 A C 1.836 179.377 177.584 -0.072 0.000 1.176 238 A CA 1.515 53.529 52.037 -0.038 0.000 0.631 238 A CB -0.667 18.342 19.000 0.015 0.000 0.814 238 A HN 0.485 nan 8.150 nan 0.000 0.446 239 H N -0.253 118.765 119.070 -0.086 0.000 2.489 239 H HA -0.043 4.513 4.556 -0.000 0.000 0.295 239 H C 1.283 176.531 175.328 -0.134 0.000 1.082 239 H CA 1.779 57.771 56.048 -0.093 0.000 1.295 239 H CB -1.225 28.505 29.762 -0.053 0.000 1.380 239 H HN 0.584 nan 8.280 nan 0.000 0.548 240 V N -1.577 118.095 119.914 -0.404 0.000 3.121 240 V HA 0.316 4.436 4.120 -0.000 0.000 0.344 240 V C 0.221 176.099 176.094 -0.360 0.000 1.390 240 V CA -0.723 61.392 62.300 -0.308 0.000 1.177 240 V CB -0.413 31.269 31.823 -0.236 0.000 1.163 240 V HN 0.081 nan 8.190 nan 0.000 0.484 241 L N 2.046 123.010 121.223 -0.431 0.000 2.307 241 L HA 0.695 5.034 4.340 -0.000 0.000 0.282 241 L C -0.421 176.121 176.870 -0.546 0.000 1.051 241 L CA 0.138 54.775 54.840 -0.338 0.000 0.804 241 L CB 0.622 42.560 42.059 -0.202 0.000 1.197 241 L HN 0.358 nan 8.230 nan 0.000 0.431 242 H N 2.910 121.934 119.070 -0.077 0.000 2.865 242 H HA 0.708 5.264 4.556 -0.000 0.000 0.372 242 H C -0.662 174.610 175.328 -0.093 0.000 1.173 242 H CA -0.671 55.322 56.048 -0.091 0.000 1.147 242 H CB 2.165 31.859 29.762 -0.114 0.000 1.805 242 H HN 0.785 nan 8.280 nan 0.000 0.553 243 G N 1.206 110.018 108.800 0.020 0.000 2.609 243 G HA2 0.582 4.541 3.960 -0.000 0.000 0.308 243 G HA3 0.582 4.541 3.960 -0.000 0.000 0.308 243 G C -0.957 173.897 174.900 -0.076 0.000 1.369 243 G CA -0.449 44.636 45.100 -0.025 0.000 0.958 243 G HN 0.451 nan 8.290 nan 0.000 0.499 244 I N 2.482 122.991 120.570 -0.102 0.000 2.500 244 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 244 I C 0.025 176.098 176.117 -0.073 0.000 1.063 244 I CA -1.008 60.189 61.300 -0.171 0.000 1.062 244 I CB 2.346 40.069 38.000 -0.461 0.000 1.223 244 I HN 0.136 nan 8.210 nan 0.000 0.435 245 V N 5.904 125.762 119.914 -0.094 0.000 2.694 245 V HA -0.026 4.094 4.120 -0.000 0.000 0.306 245 V C 0.662 176.677 176.094 -0.132 0.000 1.054 245 V CA 0.012 62.245 62.300 -0.112 0.000 1.161 245 V CB 0.012 31.744 31.823 -0.153 0.000 0.916 245 V HN 0.645 nan 8.190 nan 0.000 0.490 246 N N 2.729 121.327 118.700 -0.170 0.000 2.482 246 N HA 0.311 5.051 4.740 -0.000 0.000 0.260 246 N C 0.349 175.326 175.510 -0.889 0.000 1.236 246 N CA 0.418 53.233 53.050 -0.392 0.000 0.938 246 N CB 1.263 39.670 38.487 -0.133 0.000 1.128 246 N HN 0.852 nan 8.380 nan 0.000 0.448 247 G N -0.426 107.131 108.800 -2.071 0.000 2.557 247 G HA2 0.629 4.589 3.960 -0.000 0.000 0.302 247 G HA3 0.629 4.589 3.960 -0.000 0.000 0.302 247 G C -0.275 173.699 174.900 -1.543 0.000 1.311 247 G CA -0.383 43.713 45.100 -1.674 0.000 1.030 247 G HN 0.568 nan 8.290 nan 0.000 0.509 248 I N -3.622 116.494 120.570 -0.757 0.000 3.042 248 I HA 0.491 4.661 4.170 -0.000 0.000 0.310 248 I C -0.999 175.243 176.117 0.209 0.000 1.117 248 I CA -1.323 59.886 61.300 -0.153 0.000 1.003 248 I CB 2.432 40.368 38.000 -0.107 0.000 1.228 248 I HN 0.264 nan 8.210 nan 0.000 0.443 249 D N 3.133 123.799 120.400 0.443 0.000 2.416 249 D HA 0.314 4.954 4.640 -0.000 0.000 0.240 249 D C 1.037 177.582 176.300 0.409 0.000 1.250 249 D CA 0.216 54.483 54.000 0.445 0.000 0.967 249 D CB 1.175 42.234 40.800 0.433 0.000 1.059 249 D HN 0.784 nan 8.370 nan 0.000 0.512 250 A N 3.745 126.745 122.820 0.300 0.000 2.216 250 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 250 A C 1.634 179.353 177.584 0.225 0.000 1.160 250 A CA 0.721 52.916 52.037 0.263 0.000 0.725 250 A CB 0.112 19.213 19.000 0.169 0.000 0.784 250 A HN 0.474 nan 8.150 nan 0.000 0.472 251 D N -0.524 120.000 120.400 0.207 0.000 2.162 251 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 251 D C 1.957 178.340 176.300 0.139 0.000 0.964 251 D CA 1.075 55.162 54.000 0.144 0.000 0.847 251 D CB -0.062 40.811 40.800 0.121 0.000 0.988 251 D HN 0.247 nan 8.370 nan 0.000 0.480 252 V N 0.051 120.068 119.914 0.172 0.000 2.453 252 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 252 V C 0.369 176.450 176.094 -0.022 0.000 1.048 252 V CA 0.806 63.143 62.300 0.061 0.000 1.049 252 V CB -0.204 31.653 31.823 0.056 0.000 0.672 252 V HN 0.176 nan 8.190 nan 0.000 0.457 253 W N 1.683 123.085 121.300 0.170 0.000 2.253 253 W HA 0.500 5.160 4.660 -0.000 0.000 0.348 253 W C 0.161 176.835 176.519 0.258 0.000 0.920 253 W CA -0.335 57.149 57.345 0.231 0.000 1.518 253 W CB 0.154 29.677 29.460 0.105 0.000 1.446 253 W HN -0.002 nan 8.180 nan 0.000 0.361 254 N N 2.905 121.758 118.700 0.255 0.000 2.533 254 N HA 0.278 5.018 4.740 -0.000 0.000 0.289 254 N C -2.104 173.212 175.510 -0.324 0.000 1.103 254 N CA -2.200 50.819 53.050 -0.051 0.000 0.877 254 N CB 2.455 40.938 38.487 -0.006 0.000 1.419 254 N HN -0.120 nan 8.380 nan 0.000 0.517 255 P HA -0.055 nan 4.420 nan 0.000 0.219 255 P C 0.788 177.705 177.300 -0.638 0.000 1.146 255 P CA 1.068 63.545 63.100 -1.039 0.000 0.808 255 P CB 0.331 31.102 31.700 -1.549 0.000 0.779 256 A N -0.854 121.715 122.820 -0.419 0.000 2.067 256 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 256 A C 1.955 179.462 177.584 -0.130 0.000 1.156 256 A CA 2.013 53.907 52.037 -0.238 0.000 0.683 256 A CB -1.268 17.636 19.000 -0.159 0.000 0.808 256 A HN 0.357 nan 8.150 nan 0.000 0.455 257 T N -4.443 110.047 114.554 -0.106 0.000 2.958 257 T HA 0.126 4.476 4.350 -0.000 0.000 0.256 257 T C 0.254 174.957 174.700 0.004 0.000 0.983 257 T CA 0.201 62.279 62.100 -0.036 0.000 0.924 257 T CB -0.282 68.577 68.868 -0.015 0.000 1.136 257 T HN 0.148 nan 8.240 nan 0.000 0.506 258 D N 3.305 123.696 120.400 -0.014 0.000 2.581 258 D HA -0.094 4.546 4.640 -0.000 0.000 0.238 258 D C 1.229 177.529 176.300 0.000 0.000 1.145 258 D CA 0.282 54.285 54.000 0.005 0.000 0.866 258 D CB 0.489 41.328 40.800 0.065 0.000 1.151 258 D HN 0.597 nan 8.370 nan 0.000 0.500 259 H N 3.231 122.245 119.070 -0.093 0.000 2.553 259 H HA 0.062 4.618 4.556 -0.000 0.000 0.265 259 H C 1.277 176.536 175.328 -0.115 0.000 0.964 259 H CA 0.043 56.035 56.048 -0.093 0.000 1.156 259 H CB 0.032 29.734 29.762 -0.100 0.000 1.411 259 H HN 0.373 nan 8.280 nan 0.000 0.558 260 L N 1.679 122.567 121.223 -0.559 0.000 2.628 260 L HA 0.265 4.605 4.340 -0.000 0.000 0.229 260 L C 0.922 177.690 176.870 -0.170 0.000 1.137 260 L CA -0.102 54.459 54.840 -0.464 0.000 0.909 260 L CB 0.005 41.583 42.059 -0.802 0.000 1.137 260 L HN 0.245 nan 8.230 nan 0.000 0.470 261 I N -5.689 114.855 120.570 -0.044 0.000 3.540 261 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 261 I C 1.317 177.497 176.117 0.104 0.000 1.169 261 I CA -0.778 60.578 61.300 0.092 0.000 1.038 261 I CB 0.843 38.971 38.000 0.213 0.000 1.338 261 I HN -0.140 nan 8.210 nan 0.000 0.507 262 H N 0.137 119.261 119.070 0.091 0.000 2.388 262 H HA 0.266 4.822 4.556 -0.000 0.000 0.304 262 H C -0.559 174.822 175.328 0.087 0.000 1.049 262 H CA 0.931 57.025 56.048 0.077 0.000 1.371 262 H CB 0.637 30.446 29.762 0.078 0.000 1.436 262 H HN 0.683 nan 8.280 nan 0.000 0.544 263 D N 0.118 120.699 120.400 0.303 0.000 2.896 263 D HA 0.210 4.850 4.640 -0.000 0.000 0.241 263 D C -0.942 175.520 176.300 0.269 0.000 1.188 263 D CA -0.524 53.621 54.000 0.242 0.000 0.879 263 D CB 1.710 42.660 40.800 0.250 0.000 1.553 263 D HN 0.205 nan 8.370 nan 0.000 0.515 264 N N 1.055 119.854 118.700 0.166 0.000 2.424 264 N HA 0.579 5.319 4.740 -0.000 0.000 0.257 264 N C -0.944 174.678 175.510 0.186 0.000 1.250 264 N CA -0.152 52.946 53.050 0.081 0.000 0.946 264 N CB 0.657 39.136 38.487 -0.015 0.000 1.175 264 N HN 0.511 nan 8.380 nan 0.000 0.477 265 Y N -3.146 117.147 120.300 -0.011 0.000 2.818 265 Y HA 0.649 5.198 4.550 -0.000 0.000 0.341 265 Y C -1.100 174.776 175.900 -0.041 0.000 1.283 265 Y CA -1.297 56.796 58.100 -0.011 0.000 1.075 265 Y CB 0.502 38.966 38.460 0.007 0.000 1.370 265 Y HN 0.577 nan 8.280 nan 0.000 0.448 266 S N -0.437 115.339 115.700 0.128 0.000 2.776 266 S HA 0.748 5.218 4.470 -0.000 0.000 0.292 266 S C 0.464 175.148 174.600 0.140 0.000 1.187 266 S CA -0.560 57.654 58.200 0.024 0.000 0.834 266 S CB 1.152 64.342 63.200 -0.017 0.000 1.199 266 S HN 1.660 nan 8.310 nan 0.000 0.514 267 A N 0.435 123.297 122.820 0.070 0.000 2.024 267 A HA 0.290 4.610 4.320 -0.000 0.000 0.220 267 A C 2.002 179.619 177.584 0.056 0.000 1.164 267 A CA 1.785 53.862 52.037 0.067 0.000 0.643 267 A CB -1.416 17.601 19.000 0.029 0.000 0.806 267 A HN 1.568 nan 8.150 nan 0.000 0.451 268 A N -1.578 121.270 122.820 0.047 0.000 2.278 268 A HA 0.181 4.501 4.320 -0.000 0.000 0.212 268 A C 1.056 178.669 177.584 0.048 0.000 1.213 268 A CA 0.526 52.585 52.037 0.037 0.000 0.840 268 A CB -0.208 18.807 19.000 0.024 0.000 0.866 268 A HN 0.404 nan 8.150 nan 0.000 0.489 269 N N -0.266 118.480 118.700 0.077 0.000 2.453 269 N HA 0.144 4.884 4.740 -0.000 0.000 0.267 269 N C 0.749 176.311 175.510 0.087 0.000 1.482 269 N CA -0.019 53.079 53.050 0.080 0.000 0.841 269 N CB 0.274 38.813 38.487 0.087 0.000 1.408 269 N HN 0.306 nan 8.380 nan 0.000 0.490 270 L N 0.327 121.589 121.223 0.065 0.000 2.198 270 L HA -0.305 4.035 4.340 -0.000 0.000 0.218 270 L C 2.321 179.150 176.870 -0.069 0.000 1.084 270 L CA 1.363 56.192 54.840 -0.018 0.000 0.779 270 L CB -0.366 41.691 42.059 -0.004 0.000 0.890 270 L HN 0.090 nan 8.230 nan 0.000 0.439 271 K N 0.834 121.224 120.400 -0.016 0.000 2.127 271 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 271 K C 1.641 178.220 176.600 -0.035 0.000 1.050 271 K CA 1.993 58.269 56.287 -0.019 0.000 0.929 271 K CB -0.322 32.180 32.500 0.004 0.000 0.715 271 K HN 0.254 nan 8.250 nan 0.000 0.457 272 N N -0.108 118.582 118.700 -0.017 0.000 2.453 272 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 272 N C 1.242 176.696 175.510 -0.092 0.000 1.041 272 N CA 0.671 53.723 53.050 0.003 0.000 0.900 272 N CB 0.031 38.586 38.487 0.114 0.000 0.961 272 N HN 0.209 nan 8.380 nan 0.000 0.443 273 R N 0.019 120.329 120.500 -0.318 0.000 2.152 273 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 273 R C 1.899 178.105 176.300 -0.156 0.000 1.117 273 R CA 0.995 56.836 56.100 -0.432 0.000 0.981 273 R CB -0.226 29.721 30.300 -0.588 0.000 0.870 273 R HN 0.200 nan 8.270 nan 0.000 0.451 274 A N 1.271 124.030 122.820 -0.102 0.000 1.978 274 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 274 A C 2.118 179.674 177.584 -0.047 0.000 1.170 274 A CA 1.131 53.136 52.037 -0.054 0.000 0.636 274 A CB -0.439 18.537 19.000 -0.040 0.000 0.810 274 A HN 0.195 nan 8.150 nan 0.000 0.448 275 L N -0.269 120.928 121.223 -0.043 0.000 2.141 275 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 275 L C 2.086 178.895 176.870 -0.103 0.000 1.094 275 L CA 1.017 55.814 54.840 -0.071 0.000 0.763 275 L CB -0.624 41.427 42.059 -0.014 0.000 0.908 275 L HN 0.405 nan 8.230 nan 0.000 0.437 276 N N 0.333 119.027 118.700 -0.010 0.000 2.270 276 N HA -0.161 4.579 4.740 -0.000 0.000 0.181 276 N C 1.778 177.308 175.510 0.032 0.000 1.016 276 N CA 0.870 53.951 53.050 0.052 0.000 0.870 276 N CB -0.005 38.566 38.487 0.140 0.000 0.979 276 N HN 0.360 nan 8.380 nan 0.000 0.431 277 K N 1.840 122.243 120.400 0.005 0.000 2.097 277 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 277 K C 2.024 178.629 176.600 0.009 0.000 1.049 277 K CA 1.174 57.468 56.287 0.012 0.000 0.933 277 K CB 0.101 32.598 32.500 -0.006 0.000 0.717 277 K HN 0.002 nan 8.250 nan 0.000 0.442 278 K N 0.110 120.495 120.400 -0.026 0.000 2.025 278 K HA -0.107 4.212 4.320 -0.000 0.000 0.207 278 K C 1.990 178.581 176.600 -0.017 0.000 1.049 278 K CA 1.246 57.514 56.287 -0.032 0.000 0.933 278 K CB -0.228 32.229 32.500 -0.072 0.000 0.714 278 K HN 0.200 nan 8.250 nan 0.000 0.438 279 A N 0.745 123.528 122.820 -0.062 0.000 1.908 279 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 279 A C 2.249 179.908 177.584 0.125 0.000 1.181 279 A CA 1.756 53.794 52.037 0.003 0.000 0.627 279 A CB -0.707 18.289 19.000 -0.006 0.000 0.818 279 A HN 0.200 nan 8.150 nan 0.000 0.445 280 V N -0.321 119.677 119.914 0.142 0.000 2.343 280 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 280 V C 3.047 179.330 176.094 0.315 0.000 1.051 280 V CA 1.922 64.374 62.300 0.253 0.000 1.036 280 V CB -1.128 30.819 31.823 0.206 0.000 0.654 280 V HN 0.628 nan 8.190 nan 0.000 0.451 281 A N -0.458 122.470 122.820 0.180 0.000 1.902 281 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 281 A C 2.160 179.844 177.584 0.167 0.000 1.181 281 A CA 1.829 53.962 52.037 0.160 0.000 0.623 281 A CB -0.429 18.617 19.000 0.076 0.000 0.818 281 A HN 0.630 nan 8.150 nan 0.000 0.443 282 E N -1.408 118.869 120.200 0.128 0.000 2.051 282 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 282 E C 1.964 178.616 176.600 0.087 0.000 0.991 282 E CA 1.388 57.842 56.400 0.090 0.000 0.799 282 E CB -0.326 29.415 29.700 0.067 0.000 0.748 282 E HN 0.869 nan 8.360 nan 0.000 0.449 283 H N -0.044 119.058 119.070 0.055 0.000 2.290 283 H HA -0.148 4.407 4.556 -0.000 0.000 0.298 283 H C 1.429 176.693 175.328 -0.107 0.000 1.087 283 H CA 1.729 57.752 56.048 -0.043 0.000 1.291 283 H CB -0.191 29.518 29.762 -0.088 0.000 1.369 283 H HN 0.069 nan 8.280 nan 0.000 0.492 284 F N 0.899 120.888 119.950 0.067 0.000 2.802 284 F HA 0.109 4.636 4.527 -0.000 0.000 0.300 284 F C 0.565 176.351 175.800 -0.023 0.000 1.168 284 F CA 0.466 58.478 58.000 0.020 0.000 1.433 284 F CB 0.184 39.239 39.000 0.090 0.000 1.115 284 F HN 0.098 nan 8.300 nan 0.000 0.582 285 R N 0.884 121.438 120.500 0.089 0.000 3.264 285 R HA -0.203 4.137 4.340 -0.000 0.000 0.251 285 R C -0.415 175.932 176.300 0.079 0.000 0.971 285 R CA 0.901 57.029 56.100 0.047 0.000 0.658 285 R CB -3.112 27.183 30.300 -0.008 0.000 1.095 285 R HN 0.549 nan 8.270 nan 0.000 0.443 286 I N -3.621 117.012 120.570 0.105 0.000 3.206 286 I HA 0.526 4.696 4.170 -0.000 0.000 0.313 286 I C 0.094 176.247 176.117 0.061 0.000 1.103 286 I CA -1.323 60.028 61.300 0.085 0.000 0.985 286 I CB 1.259 39.311 38.000 0.086 0.000 1.240 286 I HN -0.280 nan 8.210 nan 0.000 0.464 287 D N 2.075 122.504 120.400 0.048 0.000 2.478 287 D HA 0.052 4.692 4.640 -0.000 0.000 0.234 287 D C -0.778 175.538 176.300 0.028 0.000 1.154 287 D CA 0.847 54.867 54.000 0.034 0.000 0.874 287 D CB 0.503 41.319 40.800 0.028 0.000 1.198 287 D HN 0.565 nan 8.370 nan 0.000 0.455 288 D N 1.023 121.436 120.400 0.022 0.000 2.461 288 D HA 0.287 4.927 4.640 -0.000 0.000 0.240 288 D C -1.157 175.148 176.300 0.008 0.000 1.094 288 D CA -0.604 53.405 54.000 0.016 0.000 0.868 288 D CB 0.298 41.108 40.800 0.016 0.000 1.062 288 D HN 0.320 nan 8.370 nan 0.000 0.530 289 D N 0.019 120.421 120.400 0.002 0.000 2.759 289 D HA 0.363 5.003 4.640 -0.000 0.000 0.321 289 D C 0.831 177.131 176.300 0.001 0.000 1.267 289 D CA -0.913 53.089 54.000 0.003 0.000 0.933 289 D CB 0.275 41.079 40.800 0.006 0.000 1.431 289 D HN 0.163 nan 8.370 nan 0.000 0.504 290 G N -0.872 107.936 108.800 0.014 0.000 3.181 290 G HA2 0.253 4.213 3.960 -0.000 0.000 0.219 290 G HA3 0.253 4.213 3.960 -0.000 0.000 0.219 290 G C 0.414 175.351 174.900 0.061 0.000 1.182 290 G CA 0.360 45.481 45.100 0.035 0.000 0.791 290 G HN 0.626 nan 8.290 nan 0.000 0.537 291 S N 0.231 115.929 115.700 -0.003 0.000 2.614 291 S HA 0.421 4.891 4.470 -0.000 0.000 0.265 291 S C -2.775 171.630 174.600 -0.325 0.000 1.303 291 S CA -1.377 56.781 58.200 -0.071 0.000 1.000 291 S CB 1.499 64.666 63.200 -0.055 0.000 0.935 291 S HN -0.082 nan 8.310 nan 0.000 0.551 292 P HA 0.165 nan 4.420 nan 0.000 0.262 292 P C -0.972 175.916 177.300 -0.686 0.000 1.199 292 P CA -0.117 62.252 63.100 -1.218 0.000 0.763 292 P CB 0.110 31.133 31.700 -1.128 0.000 0.790 293 L N 6.366 127.214 121.223 -0.624 0.000 2.277 293 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 293 L C -1.168 175.483 176.870 -0.365 0.000 1.028 293 L CA -0.403 54.234 54.840 -0.338 0.000 0.835 293 L CB -0.493 41.453 42.059 -0.189 0.000 1.215 293 L HN 0.110 nan 8.230 nan 0.000 0.425 294 F N 4.025 123.886 119.950 -0.149 0.000 2.399 294 F HA 0.644 5.171 4.527 -0.000 0.000 0.328 294 F C 0.727 176.463 175.800 -0.107 0.000 1.084 294 F CA -0.167 57.772 58.000 -0.100 0.000 1.053 294 F CB 1.301 40.237 39.000 -0.106 0.000 1.209 294 F HN 0.686 nan 8.300 nan 0.000 0.502 295 C N 0.389 119.771 119.300 0.137 0.000 3.154 295 C HA 0.963 5.423 4.460 -0.000 0.000 0.312 295 C C -1.136 173.880 174.990 0.044 0.000 1.349 295 C CA -1.058 57.976 59.018 0.027 0.000 1.518 295 C CB 1.300 29.040 27.740 0.001 0.000 1.934 295 C HN 0.597 nan 8.230 nan 0.000 0.462 296 V N 1.705 121.625 119.914 0.011 0.000 2.623 296 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 296 V C -0.659 175.457 176.094 0.038 0.000 1.054 296 V CA -0.183 62.130 62.300 0.023 0.000 0.882 296 V CB 1.615 33.442 31.823 0.008 0.000 1.002 296 V HN 0.835 nan 8.190 nan 0.000 0.424 297 I N 4.822 125.419 120.570 0.044 0.000 2.563 297 I HA 0.630 4.800 4.170 -0.000 0.000 0.276 297 I C -0.188 175.958 176.117 0.049 0.000 1.074 297 I CA 0.067 61.404 61.300 0.062 0.000 1.124 297 I CB 1.449 39.491 38.000 0.071 0.000 1.225 297 I HN 0.745 nan 8.210 nan 0.000 0.482 298 S N 5.262 120.991 115.700 0.049 0.000 2.636 298 S HA 0.543 5.013 4.470 -0.000 0.000 0.266 298 S C -1.018 173.614 174.600 0.053 0.000 1.147 298 S CA -1.094 57.133 58.200 0.045 0.000 0.815 298 S CB 1.890 65.105 63.200 0.025 0.000 1.119 298 S HN 0.339 nan 8.310 nan 0.000 0.470 299 R N 1.074 121.615 120.500 0.067 0.000 2.537 299 R HA 0.299 4.638 4.340 -0.000 0.000 0.280 299 R C -0.440 175.902 176.300 0.069 0.000 1.058 299 R CA -0.216 55.935 56.100 0.084 0.000 1.057 299 R CB -0.510 29.857 30.300 0.112 0.000 0.973 299 R HN 0.673 nan 8.270 nan 0.000 0.438 300 L N 3.628 124.889 121.223 0.063 0.000 2.389 300 L HA 0.195 4.535 4.340 -0.000 0.000 0.265 300 L C 0.618 177.542 176.870 0.090 0.000 1.167 300 L CA -0.279 54.597 54.840 0.062 0.000 1.045 300 L CB -0.099 41.986 42.059 0.044 0.000 1.351 300 L HN 0.685 nan 8.230 nan 0.000 0.419 301 T N -4.071 110.547 114.554 0.107 0.000 2.865 301 T HA 0.189 4.539 4.350 -0.000 0.000 0.294 301 T C 0.227 175.038 174.700 0.185 0.000 1.119 301 T CA -0.777 61.419 62.100 0.159 0.000 1.007 301 T CB 1.581 70.557 68.868 0.181 0.000 1.225 301 T HN 0.438 nan 8.240 nan 0.000 0.515 302 W N 0.940 122.275 121.300 0.058 0.000 2.358 302 W HA -0.064 4.596 4.660 -0.000 0.000 0.303 302 W C 2.251 178.818 176.519 0.079 0.000 1.208 302 W CA 1.505 58.883 57.345 0.056 0.000 1.274 302 W CB -0.189 29.295 29.460 0.039 0.000 1.138 302 W HN 0.664 nan 8.180 nan 0.000 0.515 303 Q N 0.257 120.229 119.800 0.287 0.000 2.181 303 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 303 Q C 1.500 177.521 176.000 0.035 0.000 0.980 303 Q CA 1.362 57.268 55.803 0.173 0.000 0.862 303 Q CB -0.514 28.426 28.738 0.338 0.000 0.905 303 Q HN 0.269 nan 8.270 nan 0.000 0.429 304 K N -0.497 119.922 120.400 0.030 0.000 2.410 304 K HA 0.168 4.488 4.320 -0.000 0.000 0.200 304 K C 0.713 177.278 176.600 -0.059 0.000 1.023 304 K CA 0.397 56.680 56.287 -0.007 0.000 1.149 304 K CB 0.366 32.883 32.500 0.028 0.000 0.859 304 K HN 0.313 nan 8.250 nan 0.000 0.514 305 G N 2.134 110.840 108.800 -0.156 0.000 2.203 305 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 305 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 305 G C 0.782 175.638 174.900 -0.073 0.000 1.012 305 G CA 0.182 45.175 45.100 -0.178 0.000 0.749 305 G HN 0.296 nan 8.290 nan 0.000 0.512 306 I N 1.577 122.131 120.570 -0.026 0.000 2.830 306 I HA -0.045 4.125 4.170 -0.000 0.000 0.263 306 I C 2.433 178.564 176.117 0.023 0.000 1.230 306 I CA 1.682 62.988 61.300 0.009 0.000 1.480 306 I CB -0.799 37.221 38.000 0.034 0.000 1.095 306 I HN 0.516 nan 8.210 nan 0.000 0.455 307 D N 1.287 121.710 120.400 0.039 0.000 2.178 307 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 307 D C 1.302 177.620 176.300 0.031 0.000 0.974 307 D CA 0.578 54.623 54.000 0.075 0.000 0.841 307 D CB -0.369 40.535 40.800 0.173 0.000 0.953 307 D HN 0.232 nan 8.370 nan 0.000 0.478 311 E N 0.810 120.998 120.200 -0.019 0.000 2.502 311 E HA 0.298 4.648 4.350 -0.000 0.000 0.194 311 E C 1.215 177.782 176.600 -0.054 0.000 1.062 311 E CA 0.800 57.186 56.400 -0.024 0.000 0.867 311 E CB 0.354 30.045 29.700 -0.014 0.000 0.888 311 E HN 0.660 nan 8.360 nan 0.000 0.510 312 A N 0.162 122.932 122.820 -0.082 0.000 2.431 312 A HA 0.168 4.488 4.320 -0.000 0.000 0.239 312 A C 2.041 179.534 177.584 -0.153 0.000 1.230 312 A CA -0.109 51.850 52.037 -0.130 0.000 0.928 312 A CB 0.190 19.086 19.000 -0.174 0.000 1.006 312 A HN 0.061 nan 8.150 nan 0.000 0.520 313 V N 0.532 120.375 119.914 -0.118 0.000 2.261 313 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 313 V C 2.092 178.075 176.094 -0.185 0.000 1.047 313 V CA 2.279 64.489 62.300 -0.150 0.000 1.015 313 V CB -0.621 31.147 31.823 -0.091 0.000 0.642 313 V HN 0.499 nan 8.190 nan 0.000 0.446 314 D N -0.217 120.126 120.400 -0.094 0.000 2.149 314 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 314 D C 2.152 178.393 176.300 -0.099 0.000 0.990 314 D CA 1.702 55.667 54.000 -0.058 0.000 0.839 314 D CB -0.070 40.750 40.800 0.033 0.000 0.948 314 D HN 0.544 nan 8.370 nan 0.000 0.460 315 E N 1.023 121.153 120.200 -0.115 0.000 2.038 315 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 315 E C 2.222 178.730 176.600 -0.153 0.000 1.000 315 E CA 0.819 57.143 56.400 -0.126 0.000 0.803 315 E CB -0.409 29.200 29.700 -0.151 0.000 0.750 315 E HN 0.277 nan 8.360 nan 0.000 0.448 316 I N -0.243 120.199 120.570 -0.214 0.000 2.127 316 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 316 I C 2.298 178.330 176.117 -0.142 0.000 1.075 316 I CA 1.270 62.434 61.300 -0.227 0.000 1.334 316 I CB -0.390 37.430 38.000 -0.299 0.000 1.040 316 I HN 0.072 nan 8.210 nan 0.000 0.405 317 V N 0.975 120.773 119.914 -0.193 0.000 2.287 317 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 317 V C 2.658 178.705 176.094 -0.078 0.000 1.053 317 V CA 2.293 64.488 62.300 -0.176 0.000 1.027 317 V CB -1.074 30.528 31.823 -0.368 0.000 0.646 317 V HN 0.641 nan 8.190 nan 0.000 0.447 318 S N 0.357 116.019 115.700 -0.064 0.000 2.400 318 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 318 S C 1.870 176.457 174.600 -0.023 0.000 1.025 318 S CA 1.570 59.754 58.200 -0.028 0.000 0.993 318 S CB -0.739 62.445 63.200 -0.026 0.000 0.808 318 S HN 0.547 nan 8.310 nan 0.000 0.478 319 L N 1.021 122.227 121.223 -0.029 0.000 2.465 319 L HA 0.209 4.549 4.340 -0.000 0.000 0.224 319 L C 2.015 178.900 176.870 0.025 0.000 1.145 319 L CA 0.555 55.395 54.840 -0.000 0.000 0.834 319 L CB -0.739 41.321 42.059 0.003 0.000 0.944 319 L HN 0.679 nan 8.230 nan 0.000 0.451 320 G N -0.637 108.167 108.800 0.007 0.000 2.159 320 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.227 320 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.227 320 G C 0.425 175.326 174.900 0.002 0.000 0.986 320 G CA -0.265 44.843 45.100 0.014 0.000 0.651 320 G HN 0.512 nan 8.290 nan 0.000 0.523 321 G N -0.723 108.081 108.800 0.005 0.000 2.488 321 G HA2 0.705 4.665 3.960 -0.000 0.000 0.318 321 G HA3 0.705 4.665 3.960 -0.000 0.000 0.318 321 G C -0.042 174.857 174.900 -0.002 0.000 1.188 321 G CA -0.755 44.352 45.100 0.012 0.000 0.944 321 G HN 0.439 nan 8.290 nan 0.000 0.495 322 R N -1.257 119.242 120.500 -0.002 0.000 2.828 322 R HA 0.711 5.051 4.340 -0.000 0.000 0.264 322 R C -1.424 174.886 176.300 0.017 0.000 1.022 322 R CA -0.783 55.302 56.100 -0.025 0.000 1.021 322 R CB 1.977 32.246 30.300 -0.052 0.000 1.163 322 R HN 0.358 nan 8.270 nan 0.000 0.494 323 L N 0.982 122.176 121.223 -0.048 0.000 2.493 323 L HA 0.480 4.820 4.340 -0.000 0.000 0.265 323 L C -1.552 175.208 176.870 -0.183 0.000 0.954 323 L CA -0.672 54.129 54.840 -0.066 0.000 0.844 323 L CB 2.289 44.301 42.059 -0.078 0.000 1.302 323 L HN 0.475 nan 8.230 nan 0.000 0.405 324 V N 2.793 122.528 119.914 -0.298 0.000 2.588 324 V HA 0.897 5.017 4.120 -0.000 0.000 0.304 324 V C -0.956 174.875 176.094 -0.438 0.000 1.042 324 V CA -0.672 61.215 62.300 -0.688 0.000 0.877 324 V CB 1.631 32.647 31.823 -1.345 0.000 0.996 324 V HN 0.511 nan 8.190 nan 0.000 0.425 325 V N 5.712 125.455 119.914 -0.286 0.000 2.540 325 V HA 0.649 4.769 4.120 -0.000 0.000 0.302 325 V C -0.650 175.544 176.094 0.167 0.000 1.035 325 V CA -0.474 61.809 62.300 -0.027 0.000 0.873 325 V CB 1.671 33.501 31.823 0.011 0.000 0.992 325 V HN 0.933 nan 8.190 nan 0.000 0.428 326 L N 4.397 125.719 121.223 0.166 0.000 2.376 326 L HA 1.044 5.384 4.340 -0.000 0.000 0.275 326 L C -0.060 176.862 176.870 0.087 0.000 0.987 326 L CA 0.568 55.526 54.840 0.196 0.000 0.828 326 L CB 1.369 43.577 42.059 0.249 0.000 1.249 326 L HN 0.901 nan 8.230 nan 0.000 0.409 327 G N 2.821 111.635 108.800 0.023 0.000 2.313 327 G HA2 0.724 4.684 3.960 -0.000 0.000 0.296 327 G HA3 0.724 4.684 3.960 -0.000 0.000 0.296 327 G C -2.178 172.636 174.900 -0.143 0.000 1.356 327 G CA -0.064 45.007 45.100 -0.048 0.000 0.833 327 G HN 1.170 nan 8.290 nan 0.000 0.552 328 A N -1.623 121.097 122.820 -0.167 0.000 2.587 328 A HA 1.161 5.481 4.320 -0.000 0.000 0.293 328 A C 0.297 177.870 177.584 -0.018 0.000 1.087 328 A CA 0.404 52.341 52.037 -0.167 0.000 0.692 328 A CB 1.450 20.185 19.000 -0.442 0.000 1.291 328 A HN 2.691 nan 8.150 nan 0.000 0.407 329 G N -0.274 108.542 108.800 0.026 0.000 2.600 329 G HA2 0.367 4.327 3.960 -0.000 0.000 0.103 329 G HA3 0.367 4.327 3.960 -0.000 0.000 0.103 329 G C -1.372 173.572 174.900 0.074 0.000 1.090 329 G CA 0.107 45.251 45.100 0.074 0.000 1.090 329 G HN 0.877 nan 8.290 nan 0.000 0.500 330 D N 0.937 121.387 120.400 0.082 0.000 2.487 330 D HA 0.170 4.810 4.640 -0.000 0.000 0.243 330 D C 1.945 178.281 176.300 0.061 0.000 1.154 330 D CA 0.243 54.289 54.000 0.077 0.000 0.876 330 D CB 1.596 42.451 40.800 0.092 0.000 1.161 330 D HN 0.095 nan 8.370 nan 0.000 0.478 331 V N 4.874 124.819 119.914 0.053 0.000 2.392 331 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 331 V C 2.433 178.553 176.094 0.042 0.000 1.059 331 V CA 2.261 64.588 62.300 0.044 0.000 1.051 331 V CB -0.759 31.088 31.823 0.040 0.000 0.658 331 V HN 0.740 nan 8.190 nan 0.000 0.455 332 A N -0.404 122.443 122.820 0.045 0.000 1.933 332 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 332 A C 2.213 179.826 177.584 0.049 0.000 1.175 332 A CA 1.686 53.749 52.037 0.043 0.000 0.628 332 A CB -0.429 18.596 19.000 0.043 0.000 0.814 332 A HN 0.511 nan 8.150 nan 0.000 0.444 333 L N -0.827 120.431 121.223 0.058 0.000 2.072 333 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 333 L C 2.588 179.487 176.870 0.047 0.000 1.079 333 L CA 1.390 56.266 54.840 0.059 0.000 0.752 333 L CB -0.669 41.434 42.059 0.073 0.000 0.906 333 L HN 0.468 nan 8.230 nan 0.000 0.436 334 E N 0.302 120.528 120.200 0.044 0.000 2.070 334 E HA -0.214 4.135 4.350 -0.000 0.000 0.197 334 E C 2.195 178.818 176.600 0.039 0.000 1.004 334 E CA 1.286 57.709 56.400 0.037 0.000 0.805 334 E CB -0.391 29.327 29.700 0.030 0.000 0.744 334 E HN 0.570 nan 8.360 nan 0.000 0.451 335 G N 1.100 109.923 108.800 0.038 0.000 2.418 335 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 335 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 335 G C 1.692 176.614 174.900 0.037 0.000 1.158 335 G CA 0.851 45.973 45.100 0.037 0.000 0.771 335 G HN 0.352 nan 8.290 nan 0.000 0.545 336 A N 0.202 123.045 122.820 0.038 0.000 2.015 336 A HA 0.210 4.530 4.320 -0.000 0.000 0.219 336 A C 2.393 180.000 177.584 0.038 0.000 1.163 336 A CA 0.921 52.980 52.037 0.036 0.000 0.646 336 A CB -0.243 18.779 19.000 0.037 0.000 0.806 336 A HN 0.367 nan 8.150 nan 0.000 0.448 337 L N -0.941 120.306 121.223 0.040 0.000 2.044 337 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 337 L C 2.503 179.405 176.870 0.054 0.000 1.075 337 L CA 0.888 55.754 54.840 0.042 0.000 0.747 337 L CB -0.516 41.567 42.059 0.040 0.000 0.903 337 L HN 0.348 nan 8.230 nan 0.000 0.435 338 L N -0.247 121.009 121.223 0.056 0.000 2.083 338 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 338 L C 2.827 179.736 176.870 0.065 0.000 1.083 338 L CA 1.209 56.088 54.840 0.065 0.000 0.752 338 L CB -0.633 41.459 42.059 0.056 0.000 0.899 338 L HN 0.251 nan 8.230 nan 0.000 0.433 339 A N -0.263 122.587 122.820 0.051 0.000 1.930 339 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 339 A C 2.509 180.119 177.584 0.043 0.000 1.175 339 A CA 1.502 53.563 52.037 0.041 0.000 0.627 339 A CB -0.602 18.416 19.000 0.029 0.000 0.815 339 A HN 0.394 nan 8.150 nan 0.000 0.443 340 A N -0.103 122.752 122.820 0.059 0.000 1.930 340 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 340 A C 2.452 180.120 177.584 0.139 0.000 1.175 340 A CA 1.893 53.986 52.037 0.093 0.000 0.627 340 A CB -0.877 18.171 19.000 0.081 0.000 0.815 340 A HN 1.000 nan 8.150 nan 0.000 0.443 341 A N 0.355 123.244 122.820 0.115 0.000 1.969 341 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 341 A C 2.419 180.101 177.584 0.163 0.000 1.169 341 A CA 2.038 54.162 52.037 0.146 0.000 0.635 341 A CB -0.899 18.179 19.000 0.130 0.000 0.810 341 A HN 1.020 nan 8.150 nan 0.000 0.445 342 S N 0.412 116.179 115.700 0.112 0.000 2.474 342 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 342 S C 1.467 175.981 174.600 -0.144 0.000 0.997 342 S CA 0.995 59.257 58.200 0.103 0.000 0.949 342 S CB -0.347 62.901 63.200 0.080 0.000 0.766 342 S HN 0.774 nan 8.310 nan 0.000 0.517 343 R N -0.430 119.963 120.500 -0.178 0.000 2.613 343 R HA 0.349 4.689 4.340 -0.000 0.000 0.361 343 R C -0.276 175.712 176.300 -0.520 0.000 1.072 343 R CA -0.477 55.401 56.100 -0.370 0.000 1.089 343 R CB -0.131 29.986 30.300 -0.304 0.000 1.343 343 R HN 0.360 nan 8.270 nan 0.000 0.571 344 H N 0.942 119.923 119.070 -0.148 0.000 3.038 344 H HA 0.177 4.733 4.556 -0.000 0.000 0.223 344 H C -0.745 174.612 175.328 0.048 0.000 1.400 344 H CA -0.633 55.383 56.048 -0.053 0.000 1.153 344 H CB -0.098 29.653 29.762 -0.019 0.000 2.234 344 H HN 0.343 nan 8.280 nan 0.000 0.541 345 H N -0.194 118.927 119.070 0.086 0.000 3.064 345 H HA 0.075 4.631 4.556 -0.000 0.000 0.329 345 H C 1.391 176.758 175.328 0.066 0.000 1.020 345 H CA 1.152 57.239 56.048 0.064 0.000 1.402 345 H CB 0.818 30.601 29.762 0.035 0.000 1.379 345 H HN 0.763 nan 8.280 nan 0.000 0.594 346 G N 2.403 111.309 108.800 0.178 0.000 2.245 346 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 346 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 346 G C 1.420 176.371 174.900 0.084 0.000 0.985 346 G CA 0.502 45.668 45.100 0.109 0.000 0.625 346 G HN 0.566 nan 8.290 nan 0.000 0.536 347 R N -0.974 119.582 120.500 0.093 0.000 2.435 347 R HA 0.439 4.779 4.340 -0.000 0.000 0.221 347 R C 0.309 176.611 176.300 0.003 0.000 0.885 347 R CA 0.799 56.921 56.100 0.036 0.000 1.018 347 R CB 0.677 30.988 30.300 0.019 0.000 1.259 347 R HN 0.495 nan 8.270 nan 0.000 0.597 348 V N 0.410 120.352 119.914 0.046 0.000 2.577 348 V HA 0.706 4.826 4.120 -0.000 0.000 0.303 348 V C -0.218 175.914 176.094 0.063 0.000 1.042 348 V CA -1.043 61.266 62.300 0.015 0.000 0.872 348 V CB 2.021 33.852 31.823 0.012 0.000 0.998 348 V HN 0.264 nan 8.190 nan 0.000 0.423 349 G N 2.802 111.606 108.800 0.006 0.000 2.513 349 G HA2 0.695 4.654 3.960 -0.000 0.000 0.317 349 G HA3 0.695 4.654 3.960 -0.000 0.000 0.317 349 G C -1.472 173.516 174.900 0.146 0.000 1.277 349 G CA -0.605 44.587 45.100 0.153 0.000 0.955 349 G HN 0.568 nan 8.290 nan 0.000 0.484 350 V N 0.807 120.889 119.914 0.280 0.000 2.577 350 V HA 0.745 4.865 4.120 -0.000 0.000 0.303 350 V C -0.058 176.211 176.094 0.291 0.000 1.042 350 V CA -0.816 61.633 62.300 0.248 0.000 0.872 350 V CB 1.653 33.555 31.823 0.131 0.000 0.998 350 V HN 1.167 nan 8.190 nan 0.000 0.423 351 A N 6.218 129.239 122.820 0.335 0.000 2.310 351 A HA 0.801 5.120 4.320 -0.000 0.000 0.304 351 A C -0.733 176.914 177.584 0.105 0.000 1.231 351 A CA -0.457 51.692 52.037 0.187 0.000 0.799 351 A CB 0.474 19.568 19.000 0.157 0.000 1.162 351 A HN 0.603 nan 8.150 nan 0.000 0.486 352 I N 2.695 123.293 120.570 0.047 0.000 2.325 352 I HA 0.644 4.814 4.170 -0.000 0.000 0.291 352 I C 0.921 176.998 176.117 -0.065 0.000 1.019 352 I CA 0.718 62.011 61.300 -0.012 0.000 1.302 352 I CB 0.021 38.021 38.000 0.000 0.000 1.401 352 I HN 0.967 nan 8.210 nan 0.000 0.485 353 G N 6.458 115.141 108.800 -0.194 0.000 2.332 353 G HA2 0.096 4.056 3.960 -0.000 0.000 0.265 353 G HA3 0.096 4.056 3.960 -0.000 0.000 0.265 353 G C -2.055 172.550 174.900 -0.490 0.000 1.329 353 G CA -0.790 44.130 45.100 -0.300 0.000 0.949 353 G HN 0.287 nan 8.290 nan 0.000 0.476 354 Y N 0.484 120.824 120.300 0.067 0.000 2.446 354 Y HA 0.785 5.335 4.550 -0.000 0.000 0.345 354 Y C 0.305 176.241 175.900 0.059 0.000 0.984 354 Y CA -1.020 57.121 58.100 0.070 0.000 1.058 354 Y CB 2.575 41.074 38.460 0.065 0.000 1.220 354 Y HN 0.562 nan 8.280 nan 0.000 0.455 355 N N 2.058 120.877 118.700 0.198 0.000 3.153 355 N HA 0.017 4.757 4.740 -0.000 0.000 0.208 355 N C 0.286 175.862 175.510 0.110 0.000 1.462 355 N CA -0.093 53.027 53.050 0.117 0.000 0.754 355 N CB 0.600 39.124 38.487 0.061 0.000 1.558 355 N HN 0.782 nan 8.380 nan 0.000 0.605 356 E N 2.791 123.062 120.200 0.118 0.000 2.065 356 E HA -0.036 4.314 4.350 -0.000 0.000 0.201 356 E C -1.161 175.496 176.600 0.095 0.000 1.016 356 E CA 2.094 58.575 56.400 0.136 0.000 0.818 356 E CB -0.483 29.269 29.700 0.087 0.000 0.749 356 E HN 0.459 nan 8.360 nan 0.000 0.453 357 P HA -0.140 nan 4.420 nan 0.000 0.215 357 P C 1.447 178.717 177.300 -0.050 0.000 1.153 357 P CA 1.107 64.126 63.100 -0.135 0.000 0.853 357 P CB -0.103 31.508 31.700 -0.147 0.000 0.788 358 L N -0.563 120.629 121.223 -0.052 0.000 2.083 358 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 358 L C 2.372 179.271 176.870 0.048 0.000 1.083 358 L CA 1.955 56.739 54.840 -0.093 0.000 0.752 358 L CB -1.621 40.322 42.059 -0.193 0.000 0.899 358 L HN -0.076 nan 8.230 nan 0.000 0.433 359 S N -1.543 114.226 115.700 0.115 0.000 2.382 359 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 359 S C 2.071 176.761 174.600 0.151 0.000 1.027 359 S CA 1.311 59.609 58.200 0.164 0.000 0.991 359 S CB -0.538 62.794 63.200 0.220 0.000 0.823 359 S HN 0.691 nan 8.310 nan 0.000 0.469 360 H N -0.290 118.770 119.070 -0.017 0.000 2.326 360 H HA 0.061 4.617 4.556 -0.000 0.000 0.301 360 H C 1.261 176.586 175.328 -0.005 0.000 1.081 360 H CA 0.962 56.937 56.048 -0.121 0.000 1.334 360 H CB -0.396 29.157 29.762 -0.349 0.000 1.385 360 H HN 0.337 nan 8.280 nan 0.000 0.504 364 A N 0.221 123.254 122.820 0.355 0.000 2.081 364 A HA 0.337 4.656 4.320 -0.000 0.000 0.214 364 A C 1.716 179.453 177.584 0.255 0.000 1.158 364 A CA 1.679 54.023 52.037 0.511 0.000 0.724 364 A CB -0.114 19.235 19.000 0.581 0.000 0.826 364 A HN 0.294 nan 8.150 nan 0.000 0.463 365 G N -1.704 107.204 108.800 0.180 0.000 2.781 365 G HA2 0.229 4.189 3.960 -0.000 0.000 0.208 365 G HA3 0.229 4.189 3.960 -0.000 0.000 0.208 365 G C 0.392 175.334 174.900 0.070 0.000 1.099 365 G CA 0.339 45.498 45.100 0.099 0.000 0.776 365 G HN 0.394 nan 8.290 nan 0.000 0.532 366 C N 1.818 121.167 119.300 0.082 0.000 2.605 366 C HA 0.289 4.748 4.460 -0.000 0.000 0.404 366 C C 1.349 176.374 174.990 0.058 0.000 1.284 366 C CA -0.531 58.508 59.018 0.036 0.000 2.199 366 C CB 1.180 28.939 27.740 0.031 0.000 2.647 366 C HN 0.440 nan 8.230 nan 0.000 0.604 367 D N 0.646 121.039 120.400 -0.011 0.000 2.234 367 D HA 0.122 4.762 4.640 -0.000 0.000 0.205 367 D C 0.604 177.052 176.300 0.246 0.000 0.962 367 D CA 1.155 55.230 54.000 0.125 0.000 0.855 367 D CB 0.254 40.983 40.800 -0.119 0.000 0.951 367 D HN 0.730 nan 8.370 nan 0.000 0.500 368 A N 0.057 122.902 122.820 0.043 0.000 2.604 368 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 368 A C -1.562 176.118 177.584 0.160 0.000 1.067 368 A CA -0.644 51.475 52.037 0.137 0.000 0.683 368 A CB 1.656 20.759 19.000 0.171 0.000 1.281 368 A HN 0.077 nan 8.150 nan 0.000 0.407 369 I N 1.617 122.290 120.570 0.172 0.000 2.465 369 I HA 0.624 4.794 4.170 -0.000 0.000 0.291 369 I C -1.356 174.852 176.117 0.153 0.000 1.014 369 I CA -1.155 60.230 61.300 0.142 0.000 1.093 369 I CB 1.116 39.162 38.000 0.076 0.000 1.267 369 I HN 0.584 nan 8.210 nan 0.000 0.431 370 I N 8.249 128.899 120.570 0.135 0.000 2.336 370 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 370 I C -0.523 175.635 176.117 0.067 0.000 0.991 370 I CA -0.464 60.896 61.300 0.100 0.000 1.227 370 I CB 1.304 39.319 38.000 0.026 0.000 1.366 370 I HN 0.446 nan 8.210 nan 0.000 0.466 371 I N 8.406 129.024 120.570 0.081 0.000 2.714 371 I HA 0.232 4.402 4.170 -0.000 0.000 0.276 371 I C -2.131 174.022 176.117 0.060 0.000 1.196 371 I CA -1.197 60.124 61.300 0.035 0.000 1.068 371 I CB 1.487 39.476 38.000 -0.019 0.000 1.291 371 I HN 0.374 nan 8.210 nan 0.000 0.530 372 P HA 0.134 nan 4.420 nan 0.000 0.236 372 P C -0.048 177.256 177.300 0.007 0.000 1.709 372 P CA -0.078 63.126 63.100 0.173 0.000 0.942 372 P CB 0.050 31.882 31.700 0.221 0.000 1.615 373 S N 0.642 116.305 115.700 -0.062 0.000 2.558 373 S HA 0.134 4.604 4.470 -0.000 0.000 0.288 373 S C 1.474 176.013 174.600 -0.102 0.000 1.318 373 S CA -0.153 57.993 58.200 -0.089 0.000 1.056 373 S CB 1.020 64.155 63.200 -0.108 0.000 0.853 373 S HN 0.261 nan 8.310 nan 0.000 0.505 374 R N 0.149 120.594 120.500 -0.091 0.000 2.206 374 R HA 0.202 4.542 4.340 -0.000 0.000 0.198 374 R C -0.292 176.148 176.300 0.232 0.000 0.986 374 R CA 0.467 56.541 56.100 -0.045 0.000 1.029 374 R CB 0.253 30.367 30.300 -0.309 0.000 0.966 374 R HN 0.600 nan 8.270 nan 0.000 0.487 375 F N 1.259 121.230 119.950 0.035 0.000 2.539 375 F HA 0.378 4.905 4.527 -0.000 0.000 0.328 375 F C -1.498 174.268 175.800 -0.058 0.000 1.148 375 F CA -1.131 56.936 58.000 0.111 0.000 0.940 375 F CB 1.809 40.925 39.000 0.194 0.000 1.194 375 F HN -0.272 nan 8.300 nan 0.000 0.438 376 E N 8.182 127.930 120.200 -0.754 0.000 2.551 376 E HA 0.398 4.748 4.350 -0.000 0.000 0.321 376 E C -2.589 173.489 176.600 -0.871 0.000 0.975 376 E CA -2.119 53.796 56.400 -0.808 0.000 0.784 376 E CB 1.518 30.962 29.700 -0.426 0.000 1.493 376 E HN 0.290 nan 8.360 nan 0.000 0.385 377 P HA -0.157 nan 4.420 nan 0.000 0.216 377 P C 0.637 177.618 177.300 -0.532 0.000 1.154 377 P CA 1.260 63.656 63.100 -1.174 0.000 0.865 377 P CB 0.352 31.487 31.700 -0.941 0.000 0.789 378 C N -4.377 114.679 119.300 -0.406 0.000 3.246 378 C HA 0.637 5.097 4.460 -0.000 0.000 0.356 378 C C 0.212 175.036 174.990 -0.277 0.000 2.005 378 C CA 1.006 59.863 59.018 -0.269 0.000 1.822 378 C CB 0.487 28.116 27.740 -0.186 0.000 2.052 378 C HN 0.453 nan 8.230 nan 0.000 0.597 379 G N 1.085 109.721 108.800 -0.273 0.000 2.784 379 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.686 379 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.686 379 G C -0.385 174.316 174.900 -0.332 0.000 1.156 379 G CA -0.014 44.920 45.100 -0.276 0.000 0.757 379 G HN 0.710 nan 8.290 nan 0.000 0.642 380 L N 1.097 122.090 121.223 -0.384 0.000 2.547 380 L HA 0.125 4.465 4.340 -0.000 0.000 0.218 380 L C 3.125 179.455 176.870 -0.899 0.000 1.048 380 L CA 1.169 55.604 54.840 -0.675 0.000 0.859 380 L CB -0.426 41.275 42.059 -0.598 0.000 1.128 380 L HN 0.893 nan 8.230 nan 0.000 0.483 381 T N -1.630 112.630 114.554 -0.490 0.000 2.759 381 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 381 T C 1.804 176.334 174.700 -0.283 0.000 1.042 381 T CA 1.448 63.357 62.100 -0.318 0.000 1.140 381 T CB -0.365 68.428 68.868 -0.125 0.000 0.864 381 T HN 0.401 nan 8.240 nan 0.000 0.455 382 Q N 1.647 121.285 119.800 -0.271 0.000 2.167 382 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 382 Q C 2.345 178.211 176.000 -0.223 0.000 0.970 382 Q CA 1.116 56.802 55.803 -0.194 0.000 0.855 382 Q CB -0.743 27.894 28.738 -0.169 0.000 0.911 382 Q HN 0.574 nan 8.270 nan 0.000 0.438 383 L N -0.378 120.625 121.223 -0.366 0.000 2.109 383 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 383 L C 2.387 179.119 176.870 -0.230 0.000 1.086 383 L CA 1.052 55.690 54.840 -0.338 0.000 0.760 383 L CB -0.682 41.095 42.059 -0.470 0.000 0.910 383 L HN 0.056 nan 8.230 nan 0.000 0.437 384 Y N 0.344 120.457 120.300 -0.312 0.000 2.200 384 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 384 Y C 2.716 178.565 175.900 -0.085 0.000 1.137 384 Y CA 0.481 58.376 58.100 -0.341 0.000 1.163 384 Y CB -1.202 36.759 38.460 -0.832 0.000 0.988 384 Y HN 0.090 nan 8.280 nan 0.000 0.518 385 A N 0.453 123.298 122.820 0.042 0.000 1.865 385 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 385 A C 2.363 180.015 177.584 0.113 0.000 1.191 385 A CA 1.797 53.883 52.037 0.081 0.000 0.623 385 A CB -1.214 17.796 19.000 0.017 0.000 0.826 385 A HN 0.443 nan 8.150 nan 0.000 0.444 386 L N -1.339 119.908 121.223 0.041 0.000 2.012 386 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 386 L C 2.805 179.730 176.870 0.093 0.000 1.073 386 L CA 1.960 56.815 54.840 0.025 0.000 0.748 386 L CB -0.480 41.561 42.059 -0.030 0.000 0.891 386 L HN 0.415 nan 8.230 nan 0.000 0.431 387 R N -0.308 120.288 120.500 0.160 0.000 2.105 387 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 387 R C 1.844 178.285 176.300 0.236 0.000 1.135 387 R CA 1.736 57.965 56.100 0.215 0.000 0.967 387 R CB -0.441 30.064 30.300 0.340 0.000 0.861 387 R HN 0.385 nan 8.270 nan 0.000 0.442 388 Y N -1.320 119.066 120.300 0.143 0.000 2.466 388 Y HA 0.240 4.790 4.550 -0.000 0.000 0.272 388 Y C 1.229 177.299 175.900 0.283 0.000 1.169 388 Y CA 0.037 58.276 58.100 0.231 0.000 1.285 388 Y CB 0.900 39.520 38.460 0.267 0.000 1.078 388 Y HN 0.355 nan 8.280 nan 0.000 0.523 389 G N 0.391 109.351 108.800 0.266 0.000 2.160 389 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 389 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 389 G C -0.243 174.738 174.900 0.134 0.000 1.022 389 G CA 0.041 45.237 45.100 0.160 0.000 0.741 389 G HN 0.379 nan 8.290 nan 0.000 0.508 390 C N 1.988 121.380 119.300 0.154 0.000 2.273 390 C HA 0.664 5.124 4.460 -0.000 0.000 0.328 390 C C 0.951 175.966 174.990 0.042 0.000 1.275 390 C CA -1.605 57.491 59.018 0.130 0.000 1.704 390 C CB -0.646 27.183 27.740 0.148 0.000 2.326 390 C HN 0.394 nan 8.230 nan 0.000 0.517 391 I N 9.391 129.954 120.570 -0.011 0.000 2.505 391 I HA 0.208 4.377 4.170 -0.000 0.000 0.287 391 I C -1.658 174.465 176.117 0.009 0.000 1.104 391 I CA -2.147 59.078 61.300 -0.125 0.000 1.387 391 I CB 0.353 38.094 38.000 -0.432 0.000 1.404 391 I HN 0.524 nan 8.210 nan 0.000 0.528 392 P HA 0.202 nan 4.420 nan 0.000 0.286 392 P C -0.669 176.673 177.300 0.069 0.000 1.269 392 P CA -0.277 62.840 63.100 0.027 0.000 0.787 392 P CB 1.602 33.289 31.700 -0.022 0.000 0.920 393 V N 5.143 125.133 119.914 0.127 0.000 2.304 393 V HA 0.314 4.434 4.120 -0.000 0.000 0.278 393 V C 0.628 176.834 176.094 0.188 0.000 1.018 393 V CA -0.564 61.847 62.300 0.184 0.000 0.814 393 V CB 1.393 33.354 31.823 0.230 0.000 1.021 393 V HN 0.514 nan 8.190 nan 0.000 0.440 394 V N 2.271 122.280 119.914 0.158 0.000 3.040 394 V HA 1.027 5.147 4.120 -0.000 0.000 0.312 394 V C 0.169 176.145 176.094 -0.197 0.000 1.115 394 V CA -0.922 61.411 62.300 0.056 0.000 0.998 394 V CB 2.014 33.804 31.823 -0.056 0.000 1.042 394 V HN 0.885 nan 8.190 nan 0.000 0.433 395 A N 2.426 124.942 122.820 -0.506 0.000 2.371 395 A HA 0.577 4.897 4.320 -0.000 0.000 0.257 395 A C 0.513 177.782 177.584 -0.525 0.000 1.089 395 A CA -0.616 50.783 52.037 -1.064 0.000 0.794 395 A CB 0.132 18.672 19.000 -0.767 0.000 1.029 395 A HN 0.864 nan 8.150 nan 0.000 0.488 396 R N 1.393 121.616 120.500 -0.462 0.000 2.878 396 R HA 0.228 4.568 4.340 -0.000 0.000 0.239 396 R C -0.330 175.851 176.300 -0.199 0.000 1.515 396 R CA 0.320 56.271 56.100 -0.249 0.000 1.210 396 R CB -0.122 30.076 30.300 -0.171 0.000 1.209 396 R HN 0.707 nan 8.270 nan 0.000 0.610 397 T N 0.128 114.563 114.554 -0.198 0.000 2.956 397 T HA 0.468 4.818 4.350 -0.000 0.000 0.312 397 T C 0.701 175.279 174.700 -0.204 0.000 1.151 397 T CA 0.368 62.366 62.100 -0.171 0.000 1.024 397 T CB 1.493 70.281 68.868 -0.133 0.000 1.140 397 T HN 0.691 nan 8.240 nan 0.000 0.473 398 G N 3.396 112.065 108.800 -0.219 0.000 2.632 398 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.322 398 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.322 398 G C 1.329 176.119 174.900 -0.183 0.000 1.326 398 G CA 0.791 45.766 45.100 -0.208 0.000 0.986 398 G HN 1.781 nan 8.290 nan 0.000 0.541 399 G N -0.514 108.157 108.800 -0.216 0.000 2.462 399 G HA2 0.042 4.002 3.960 -0.000 0.000 0.220 399 G HA3 0.042 4.002 3.960 -0.000 0.000 0.220 399 G C 1.913 176.703 174.900 -0.184 0.000 1.121 399 G CA 1.339 46.325 45.100 -0.191 0.000 0.758 399 G HN 0.685 nan 8.290 nan 0.000 0.559 400 L N 0.427 121.531 121.223 -0.198 0.000 2.131 400 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 400 L C 3.299 180.077 176.870 -0.154 0.000 1.092 400 L CA 0.947 55.681 54.840 -0.177 0.000 0.759 400 L CB -0.362 41.585 42.059 -0.186 0.000 0.903 400 L HN 0.311 nan 8.230 nan 0.000 0.435 401 A N -0.468 122.261 122.820 -0.152 0.000 2.014 401 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 401 A C 1.738 179.258 177.584 -0.107 0.000 1.163 401 A CA 1.463 53.424 52.037 -0.127 0.000 0.652 401 A CB -0.224 18.703 19.000 -0.122 0.000 0.808 401 A HN 0.360 nan 8.150 nan 0.000 0.449 402 D N -0.874 119.458 120.400 -0.113 0.000 2.354 402 D HA -0.017 4.623 4.640 -0.000 0.000 0.209 402 D C 1.457 177.694 176.300 -0.106 0.000 1.015 402 D CA 1.514 55.453 54.000 -0.101 0.000 0.867 402 D CB -0.029 40.710 40.800 -0.101 0.000 0.933 402 D HN 0.594 nan 8.370 nan 0.000 0.520 403 T N -2.073 112.410 114.554 -0.119 0.000 3.054 403 T HA 0.282 4.632 4.350 -0.000 0.000 0.255 403 T C 0.534 175.169 174.700 -0.109 0.000 1.035 403 T CA -0.237 61.790 62.100 -0.123 0.000 0.941 403 T CB 0.513 69.289 68.868 -0.153 0.000 1.026 403 T HN -0.219 nan 8.240 nan 0.000 0.533 404 V N 1.800 121.656 119.914 -0.097 0.000 2.656 404 V HA 0.498 4.617 4.120 -0.000 0.000 0.307 404 V C -0.562 175.488 176.094 -0.073 0.000 1.051 404 V CA -1.209 61.041 62.300 -0.083 0.000 0.893 404 V CB 2.155 33.934 31.823 -0.074 0.000 0.999 404 V HN 0.369 nan 8.190 nan 0.000 0.426 405 I N 3.060 123.586 120.570 -0.073 0.000 2.307 405 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 405 I C 0.207 176.286 176.117 -0.063 0.000 1.054 405 I CA -0.277 60.982 61.300 -0.067 0.000 1.218 405 I CB 0.881 38.837 38.000 -0.073 0.000 1.398 405 I HN 0.651 nan 8.210 nan 0.000 0.475 406 D N 5.301 125.676 120.400 -0.042 0.000 2.525 406 D HA 0.046 4.685 4.640 -0.000 0.000 0.235 406 D C 0.634 176.909 176.300 -0.041 0.000 1.137 406 D CA 0.137 54.125 54.000 -0.020 0.000 0.868 406 D CB 1.039 41.845 40.800 0.010 0.000 1.180 406 D HN 0.640 nan 8.370 nan 0.000 0.465 407 A N 3.978 126.765 122.820 -0.055 0.000 3.077 407 A HA 0.120 4.439 4.320 -0.000 0.000 0.255 407 A C 0.256 177.809 177.584 -0.052 0.000 1.728 407 A CA -0.695 51.256 52.037 -0.143 0.000 1.383 407 A CB -1.056 17.715 19.000 -0.381 0.000 1.097 407 A HN 0.619 nan 8.150 nan 0.000 0.634 408 N N -0.543 118.153 118.700 -0.005 0.000 2.413 408 N HA 0.052 4.792 4.740 -0.000 0.000 0.266 408 N C 0.838 176.380 175.510 0.053 0.000 1.238 408 N CA -0.105 52.980 53.050 0.059 0.000 0.972 408 N CB 0.039 38.563 38.487 0.062 0.000 1.210 408 N HN 0.442 nan 8.380 nan 0.000 0.547 409 H N -0.069 119.013 119.070 0.020 0.000 2.357 409 H HA -0.105 4.451 4.556 -0.000 0.000 0.296 409 H C 1.713 177.039 175.328 -0.003 0.000 1.108 409 H CA 3.027 59.084 56.048 0.015 0.000 1.273 409 H CB -0.387 29.389 29.762 0.024 0.000 1.367 409 H HN 0.701 nan 8.280 nan 0.000 0.498 410 A N 0.375 123.145 122.820 -0.083 0.000 1.930 410 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 410 A C 2.556 180.054 177.584 -0.144 0.000 1.175 410 A CA 1.434 53.386 52.037 -0.141 0.000 0.627 410 A CB -1.073 17.921 19.000 -0.011 0.000 0.815 410 A HN 0.628 nan 8.150 nan 0.000 0.443 411 A N -0.545 122.212 122.820 -0.105 0.000 2.016 411 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 411 A C 2.051 179.557 177.584 -0.130 0.000 1.162 411 A CA 0.972 52.947 52.037 -0.103 0.000 0.662 411 A CB -0.417 18.532 19.000 -0.085 0.000 0.812 411 A HN 0.437 nan 8.150 nan 0.000 0.450 412 L N -0.892 120.239 121.223 -0.154 0.000 2.156 412 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 412 L C 2.954 179.729 176.870 -0.157 0.000 1.095 412 L CA 0.923 55.669 54.840 -0.156 0.000 0.770 412 L CB -0.385 41.590 42.059 -0.139 0.000 0.914 412 L HN 0.437 nan 8.230 nan 0.000 0.439 413 A N -0.290 122.395 122.820 -0.224 0.000 1.968 413 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 413 A C 2.349 179.858 177.584 -0.125 0.000 1.169 413 A CA 1.515 53.431 52.037 -0.201 0.000 0.638 413 A CB -0.335 18.478 19.000 -0.313 0.000 0.812 413 A HN 0.469 nan 8.150 nan 0.000 0.446 414 S N -1.426 114.205 115.700 -0.115 0.000 2.556 414 S HA 0.170 4.640 4.470 -0.000 0.000 0.216 414 S C 0.574 175.129 174.600 -0.074 0.000 0.970 414 S CA 0.456 58.607 58.200 -0.081 0.000 0.912 414 S CB -0.316 62.842 63.200 -0.071 0.000 0.790 414 S HN 0.481 nan 8.310 nan 0.000 0.504 415 K N -0.074 120.275 120.400 -0.086 0.000 3.129 415 K HA -0.188 4.131 4.320 -0.000 0.000 0.273 415 K C 0.658 177.209 176.600 -0.081 0.000 1.123 415 K CA 0.579 56.818 56.287 -0.081 0.000 0.800 415 K CB -2.099 30.364 32.500 -0.063 0.000 1.238 415 K HN 0.593 nan 8.250 nan 0.000 0.492 416 A N -0.065 122.703 122.820 -0.087 0.000 2.348 416 A HA 0.469 4.788 4.320 -0.000 0.000 0.224 416 A C 0.841 178.369 177.584 -0.093 0.000 1.227 416 A CA 0.505 52.493 52.037 -0.081 0.000 0.885 416 A CB 0.386 19.344 19.000 -0.069 0.000 0.933 416 A HN 0.460 nan 8.150 nan 0.000 0.506 417 A N 0.228 122.979 122.820 -0.115 0.000 2.440 417 A HA 0.471 4.791 4.320 -0.000 0.000 0.251 417 A C 1.228 178.723 177.584 -0.147 0.000 1.089 417 A CA 0.675 52.632 52.037 -0.133 0.000 0.779 417 A CB 0.066 18.963 19.000 -0.172 0.000 1.022 417 A HN 0.712 nan 8.150 nan 0.000 0.492 418 T N -0.728 113.744 114.554 -0.137 0.000 2.958 418 T HA 0.542 4.892 4.350 -0.000 0.000 0.256 418 T C 0.747 175.350 174.700 -0.162 0.000 0.983 418 T CA 0.695 62.706 62.100 -0.148 0.000 0.924 418 T CB 0.149 68.950 68.868 -0.113 0.000 1.136 418 T HN 1.681 nan 8.240 nan 0.000 0.506 419 G N 0.417 109.139 108.800 -0.131 0.000 2.578 419 G HA2 0.526 4.486 3.960 -0.000 0.000 0.302 419 G HA3 0.526 4.486 3.960 -0.000 0.000 0.302 419 G C -2.148 172.744 174.900 -0.015 0.000 1.243 419 G CA -0.351 44.695 45.100 -0.090 0.000 0.843 419 G HN 0.267 nan 8.290 nan 0.000 0.486 420 V N 0.957 120.910 119.914 0.066 0.000 2.531 420 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 420 V C -0.493 175.685 176.094 0.141 0.000 1.034 420 V CA -0.515 61.872 62.300 0.146 0.000 0.865 420 V CB 1.340 33.314 31.823 0.252 0.000 0.995 420 V HN 0.693 nan 8.190 nan 0.000 0.424 421 Q N 3.992 123.864 119.800 0.120 0.000 2.345 421 Q HA 0.751 5.091 4.340 -0.000 0.000 0.268 421 Q C -1.297 174.804 176.000 0.169 0.000 1.054 421 Q CA -0.617 55.232 55.803 0.077 0.000 0.835 421 Q CB 3.040 31.772 28.738 -0.010 0.000 1.339 421 Q HN 0.754 nan 8.270 nan 0.000 0.447 422 F N -1.692 118.262 119.950 0.007 0.000 2.578 422 F HA 0.826 5.353 4.527 -0.000 0.000 0.311 422 F C -0.855 174.945 175.800 0.000 0.000 1.094 422 F CA -0.764 57.240 58.000 0.008 0.000 0.923 422 F CB 2.046 41.048 39.000 0.003 0.000 1.230 422 F HN 0.322 nan 8.300 nan 0.000 0.450 423 S N 2.780 118.549 115.700 0.115 0.000 2.546 423 S HA 0.706 5.175 4.470 -0.000 0.000 0.272 423 S C -2.580 172.084 174.600 0.106 0.000 1.140 423 S CA -0.860 57.353 58.200 0.022 0.000 0.920 423 S CB 1.584 64.772 63.200 -0.020 0.000 1.083 423 S HN 0.649 nan 8.310 nan 0.000 0.476 424 P HA 0.313 nan 4.420 nan 0.000 0.274 424 P C -0.986 176.400 177.300 0.143 0.000 1.256 424 P CA -0.567 62.579 63.100 0.077 0.000 0.795 424 P CB 0.347 32.090 31.700 0.072 0.000 1.038 425 V N 0.882 120.840 119.914 0.074 0.000 2.223 425 V HA 0.245 4.365 4.120 -0.000 0.000 0.249 425 V C 0.656 176.846 176.094 0.160 0.000 1.233 425 V CA 0.016 62.404 62.300 0.146 0.000 1.131 425 V CB -1.181 30.627 31.823 -0.025 0.000 1.298 425 V HN 0.811 nan 8.190 nan 0.000 0.498 426 T N 0.438 115.122 114.554 0.217 0.000 2.901 426 T HA 0.529 4.879 4.350 -0.000 0.000 0.293 426 T C 0.518 175.243 174.700 0.042 0.000 1.084 426 T CA -0.710 61.450 62.100 0.100 0.000 1.008 426 T CB 2.027 70.941 68.868 0.076 0.000 1.170 426 T HN 0.108 nan 8.240 nan 0.000 0.509 427 L N 0.853 122.074 121.223 -0.003 0.000 2.042 427 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 427 L C 1.912 178.721 176.870 -0.101 0.000 1.076 427 L CA 2.059 56.862 54.840 -0.060 0.000 0.749 427 L CB -1.115 40.922 42.059 -0.037 0.000 0.893 427 L HN 0.767 nan 8.230 nan 0.000 0.432 428 D N -0.303 120.062 120.400 -0.059 0.000 2.097 428 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 428 D C 2.087 178.323 176.300 -0.107 0.000 0.989 428 D CA 1.543 55.502 54.000 -0.068 0.000 0.827 428 D CB -0.462 40.322 40.800 -0.027 0.000 0.966 428 D HN 0.534 nan 8.370 nan 0.000 0.456 429 G N 1.180 109.937 108.800 -0.071 0.000 2.442 429 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.219 429 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.219 429 G C 1.641 176.223 174.900 -0.531 0.000 1.141 429 G CA 0.597 45.652 45.100 -0.075 0.000 0.763 429 G HN 0.227 nan 8.290 nan 0.000 0.554 430 L N 0.496 121.269 121.223 -0.751 0.000 2.056 430 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 430 L C 2.661 179.188 176.870 -0.571 0.000 1.078 430 L CA 1.942 56.142 54.840 -1.067 0.000 0.749 430 L CB -0.580 41.095 42.059 -0.640 0.000 0.901 430 L HN 0.130 nan 8.230 nan 0.000 0.433 431 K N -0.888 119.302 120.400 -0.350 0.000 2.032 431 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 431 K C 2.190 178.664 176.600 -0.211 0.000 1.048 431 K CA 1.669 57.809 56.287 -0.245 0.000 0.927 431 K CB -0.221 32.180 32.500 -0.165 0.000 0.712 431 K HN 0.299 nan 8.250 nan 0.000 0.441 432 Q N 0.872 120.560 119.800 -0.186 0.000 2.084 432 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 432 Q C 1.825 177.755 176.000 -0.116 0.000 0.978 432 Q CA 1.916 57.648 55.803 -0.118 0.000 0.844 432 Q CB -0.303 28.394 28.738 -0.068 0.000 0.898 432 Q HN 0.308 nan 8.270 nan 0.000 0.426 433 A N 0.294 123.005 122.820 -0.182 0.000 1.908 433 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 433 A C 2.150 179.688 177.584 -0.077 0.000 1.181 433 A CA 1.589 53.571 52.037 -0.093 0.000 0.627 433 A CB -0.811 18.085 19.000 -0.174 0.000 0.818 433 A HN 0.484 nan 8.150 nan 0.000 0.445 434 I N -0.884 119.574 120.570 -0.187 0.000 2.163 434 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 434 I C 2.788 178.852 176.117 -0.088 0.000 1.085 434 I CA 1.603 62.782 61.300 -0.202 0.000 1.347 434 I CB -0.416 37.357 38.000 -0.378 0.000 1.044 434 I HN 0.319 nan 8.210 nan 0.000 0.408 435 R N 0.303 120.741 120.500 -0.104 0.000 2.081 435 R HA -0.110 4.229 4.340 -0.000 0.000 0.235 435 R C 2.478 178.715 176.300 -0.106 0.000 1.131 435 R CA 1.040 57.094 56.100 -0.076 0.000 0.960 435 R CB -0.320 29.933 30.300 -0.078 0.000 0.856 435 R HN 0.344 nan 8.270 nan 0.000 0.436 436 R N -0.044 120.373 120.500 -0.138 0.000 2.083 436 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 436 R C 2.212 178.234 176.300 -0.464 0.000 1.137 436 R CA 1.940 57.835 56.100 -0.342 0.000 0.951 436 R CB -0.492 29.725 30.300 -0.138 0.000 0.851 436 R HN 0.262 nan 8.270 nan 0.000 0.434 437 T N 0.822 115.376 114.554 0.001 0.000 2.746 437 T HA -0.093 4.256 4.350 -0.000 0.000 0.267 437 T C 2.034 176.874 174.700 0.233 0.000 1.039 437 T CA 1.291 63.575 62.100 0.308 0.000 1.142 437 T CB -0.213 68.954 68.868 0.498 0.000 0.866 437 T HN 0.001 nan 8.240 nan 0.000 0.444 438 V N 1.615 121.611 119.914 0.137 0.000 2.295 438 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 438 V C 2.669 178.797 176.094 0.056 0.000 1.049 438 V CA 1.605 63.941 62.300 0.060 0.000 1.024 438 V CB -0.580 31.304 31.823 0.101 0.000 0.648 438 V HN 0.403 nan 8.190 nan 0.000 0.447 439 R N -0.994 119.501 120.500 -0.009 0.000 2.091 439 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 439 R C 2.322 178.686 176.300 0.106 0.000 1.136 439 R CA 2.019 58.122 56.100 0.005 0.000 0.959 439 R CB -0.530 29.669 30.300 -0.168 0.000 0.856 439 R HN 0.517 nan 8.270 nan 0.000 0.437 440 Y N -0.837 119.600 120.300 0.229 0.000 2.242 440 Y HA -0.209 4.341 4.550 -0.000 0.000 0.291 440 Y C 2.133 178.217 175.900 0.307 0.000 1.137 440 Y CA 0.363 58.645 58.100 0.303 0.000 1.181 440 Y CB -1.051 37.651 38.460 0.404 0.000 0.989 440 Y HN 0.123 nan 8.280 nan 0.000 0.527 441 Y N 0.444 120.753 120.300 0.015 0.000 2.207 441 Y HA -0.258 4.291 4.550 -0.000 0.000 0.287 441 Y C 2.080 177.690 175.900 -0.484 0.000 1.156 441 Y CA 1.848 59.508 58.100 -0.732 0.000 1.182 441 Y CB -0.504 37.288 38.460 -1.114 0.000 0.979 441 Y HN 0.155 nan 8.280 nan 0.000 0.521 442 H N -0.489 118.568 119.070 -0.023 0.000 2.556 442 H HA 0.051 4.607 4.556 -0.000 0.000 0.273 442 H C -0.083 175.221 175.328 -0.040 0.000 1.030 442 H CA 0.895 56.903 56.048 -0.067 0.000 1.156 442 H CB -0.276 29.495 29.762 0.015 0.000 1.326 442 H HN 0.303 nan 8.280 nan 0.000 0.609 443 D N 0.260 120.707 120.400 0.079 0.000 2.456 443 D HA 0.151 4.791 4.640 -0.000 0.000 0.287 443 D C -1.884 174.459 176.300 0.070 0.000 1.186 443 D CA -2.328 51.734 54.000 0.103 0.000 0.916 443 D CB 1.141 42.050 40.800 0.182 0.000 1.029 443 D HN -0.002 nan 8.370 nan 0.000 0.498 444 P HA -0.237 nan 4.420 nan 0.000 0.216 444 P C 1.283 178.615 177.300 0.053 0.000 1.167 444 P CA 1.630 64.713 63.100 -0.027 0.000 0.914 444 P CB 0.379 32.041 31.700 -0.063 0.000 0.793 445 K N -0.729 119.694 120.400 0.040 0.000 2.020 445 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 445 K C 2.186 178.817 176.600 0.051 0.000 1.050 445 K CA 1.486 57.795 56.287 0.037 0.000 0.929 445 K CB -1.086 31.429 32.500 0.025 0.000 0.714 445 K HN 0.157 nan 8.250 nan 0.000 0.443 446 L N 0.431 121.696 121.223 0.070 0.000 2.017 446 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 446 L C 2.360 179.276 176.870 0.075 0.000 1.073 446 L CA 1.320 56.192 54.840 0.054 0.000 0.745 446 L CB -0.325 41.776 42.059 0.071 0.000 0.894 446 L HN 0.453 nan 8.230 nan 0.000 0.432 447 W N 1.002 122.278 121.300 -0.040 0.000 2.333 447 W HA -0.285 4.375 4.660 -0.000 0.000 0.316 447 W C 2.571 179.064 176.519 -0.042 0.000 1.215 447 W CA 2.817 60.139 57.345 -0.039 0.000 1.278 447 W CB -0.615 28.798 29.460 -0.078 0.000 1.154 447 W HN 0.446 nan 8.180 nan 0.000 0.486 448 T N -0.608 114.044 114.554 0.164 0.000 2.833 448 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 448 T C 1.254 175.938 174.700 -0.027 0.000 1.054 448 T CA 1.020 63.158 62.100 0.065 0.000 1.135 448 T CB -0.551 68.358 68.868 0.068 0.000 0.869 448 T HN 0.298 nan 8.240 nan 0.000 0.466 452 K N 1.090 121.459 120.400 -0.052 0.000 2.063 452 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 452 K C 1.962 178.540 176.600 -0.036 0.000 1.048 452 K CA 1.501 57.773 56.287 -0.025 0.000 0.928 452 K CB -0.057 32.432 32.500 -0.018 0.000 0.713 452 K HN 0.019 nan 8.250 nan 0.000 0.442 453 L N 1.067 122.254 121.223 -0.059 0.000 2.017 453 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 453 L C 1.267 178.103 176.870 -0.056 0.000 1.073 453 L CA 1.550 56.354 54.840 -0.059 0.000 0.745 453 L CB -1.082 40.931 42.059 -0.077 0.000 0.894 453 L HN 0.134 nan 8.230 nan 0.000 0.432 457 S N 2.389 118.076 115.700 -0.023 0.000 2.537 457 S HA -0.021 4.449 4.470 -0.000 0.000 0.286 457 S C -0.150 174.434 174.600 -0.027 0.000 1.299 457 S CA 0.143 58.324 58.200 -0.033 0.000 1.067 457 S CB 0.537 63.709 63.200 -0.046 0.000 0.864 457 S HN 0.104 nan 8.310 nan 0.000 0.494 458 D N 2.567 122.949 120.400 -0.030 0.000 2.374 458 D HA 0.196 4.836 4.640 -0.000 0.000 0.240 458 D C 0.585 176.856 176.300 -0.049 0.000 1.229 458 D CA -0.512 53.475 54.000 -0.022 0.000 0.895 458 D CB 0.347 41.141 40.800 -0.010 0.000 1.046 458 D HN 0.311 nan 8.370 nan 0.000 0.498 459 V N 1.631 121.511 119.914 -0.055 0.000 3.214 459 V HA 0.260 4.380 4.120 -0.000 0.000 0.330 459 V C 0.661 176.671 176.094 -0.140 0.000 1.403 459 V CA -0.287 61.943 62.300 -0.117 0.000 1.143 459 V CB -0.750 31.001 31.823 -0.120 0.000 1.098 459 V HN 0.410 nan 8.190 nan 0.000 0.463 460 S N -1.295 114.369 115.700 -0.059 0.000 2.603 460 S HA 0.270 4.740 4.470 -0.000 0.000 0.268 460 S C 0.422 175.005 174.600 -0.028 0.000 1.317 460 S CA -0.267 57.932 58.200 -0.003 0.000 1.012 460 S CB 0.687 63.938 63.200 0.086 0.000 0.926 460 S HN 0.517 nan 8.310 nan 0.000 0.539 461 W N 0.924 122.277 121.300 0.088 0.000 2.374 461 W HA -0.020 4.640 4.660 -0.000 0.000 0.288 461 W C 2.450 179.036 176.519 0.111 0.000 1.218 461 W CA 0.928 58.328 57.345 0.092 0.000 1.245 461 W CB -0.142 29.372 29.460 0.091 0.000 1.126 461 W HN 0.848 nan 8.180 nan 0.000 0.545 462 E N 0.231 120.636 120.200 0.342 0.000 2.085 462 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 462 E C 1.948 178.729 176.600 0.301 0.000 0.994 462 E CA 1.333 57.928 56.400 0.325 0.000 0.801 462 E CB -0.160 29.681 29.700 0.235 0.000 0.743 462 E HN 0.047 nan 8.360 nan 0.000 0.453 463 K N 0.790 121.293 120.400 0.172 0.000 2.032 463 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 463 K C 2.136 178.769 176.600 0.054 0.000 1.048 463 K CA 1.731 58.075 56.287 0.094 0.000 0.927 463 K CB -0.252 32.261 32.500 0.022 0.000 0.712 463 K HN -0.095 nan 8.250 nan 0.000 0.441 464 S N 0.350 116.095 115.700 0.075 0.000 2.356 464 S HA -0.134 4.335 4.470 -0.000 0.000 0.223 464 S C 2.051 176.783 174.600 0.220 0.000 1.032 464 S CA 1.129 59.402 58.200 0.122 0.000 1.005 464 S CB -0.650 62.663 63.200 0.188 0.000 0.867 464 S HN 0.519 nan 8.310 nan 0.000 0.449 465 A N 1.688 124.667 122.820 0.265 0.000 1.927 465 A HA -0.091 4.228 4.320 -0.000 0.000 0.220 465 A C 2.341 179.774 177.584 -0.253 0.000 1.185 465 A CA 2.009 54.125 52.037 0.132 0.000 0.639 465 A CB -1.609 17.503 19.000 0.187 0.000 0.820 465 A HN 0.541 nan 8.150 nan 0.000 0.451 466 G N -0.322 108.166 108.800 -0.520 0.000 2.440 466 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 466 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 466 G C 1.553 176.268 174.900 -0.308 0.000 1.154 466 G CA 1.105 45.793 45.100 -0.686 0.000 0.767 466 G HN 0.467 nan 8.290 nan 0.000 0.552 467 L N -1.202 119.901 121.223 -0.201 0.000 2.046 467 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 467 L C 2.695 179.381 176.870 -0.307 0.000 1.077 467 L CA 0.943 55.647 54.840 -0.227 0.000 0.747 467 L CB -0.462 41.455 42.059 -0.237 0.000 0.896 467 L HN 0.172 nan 8.230 nan 0.000 0.432 468 Y N -0.055 120.069 120.300 -0.293 0.000 2.145 468 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 468 Y C 2.678 178.117 175.900 -0.768 0.000 1.145 468 Y CA 1.408 59.220 58.100 -0.479 0.000 1.148 468 Y CB -0.701 37.514 38.460 -0.408 0.000 0.981 468 Y HN 0.120 nan 8.280 nan 0.000 0.507 469 A N 0.079 122.637 122.820 -0.435 0.000 1.908 469 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 469 A C 2.450 179.940 177.584 -0.157 0.000 1.181 469 A CA 2.099 53.948 52.037 -0.314 0.000 0.627 469 A CB -1.374 17.535 19.000 -0.152 0.000 0.818 469 A HN 0.444 nan 8.150 nan 0.000 0.445 470 A N -0.555 122.165 122.820 -0.166 0.000 1.883 470 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 470 A C 2.145 179.669 177.584 -0.100 0.000 1.186 470 A CA 1.885 53.860 52.037 -0.104 0.000 0.624 470 A CB -0.684 18.245 19.000 -0.117 0.000 0.822 470 A HN 0.748 nan 8.150 nan 0.000 0.444 471 L N -1.381 119.735 121.223 -0.179 0.000 2.046 471 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 471 L C 2.293 179.179 176.870 0.026 0.000 1.077 471 L CA 1.804 56.539 54.840 -0.175 0.000 0.747 471 L CB -0.964 40.903 42.059 -0.320 0.000 0.896 471 L HN 0.474 nan 8.230 nan 0.000 0.432 472 Y N -0.320 119.941 120.300 -0.065 0.000 2.165 472 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 472 Y C 2.930 178.814 175.900 -0.026 0.000 1.155 472 Y CA 1.098 59.179 58.100 -0.033 0.000 1.164 472 Y CB -1.420 37.050 38.460 0.016 0.000 0.978 472 Y HN 0.227 nan 8.280 nan 0.000 0.513 473 S N -0.224 115.566 115.700 0.150 0.000 2.370 473 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 473 S C 1.961 176.586 174.600 0.042 0.000 1.033 473 S CA 1.432 59.679 58.200 0.079 0.000 1.011 473 S CB -0.284 62.948 63.200 0.053 0.000 0.852 473 S HN 0.558 nan 8.310 nan 0.000 0.457 474 Q N 0.368 120.181 119.800 0.021 0.000 2.119 474 Q HA 0.002 4.342 4.340 -0.000 0.000 0.201 474 Q C 2.229 178.237 176.000 0.013 0.000 0.972 474 Q CA 0.923 56.731 55.803 0.009 0.000 0.847 474 Q CB -0.341 28.391 28.738 -0.010 0.000 0.903 474 Q HN 0.469 nan 8.270 nan 0.000 0.433 475 L N 0.976 122.210 121.223 0.018 0.000 2.046 475 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 475 L C 2.261 179.131 176.870 0.000 0.000 1.077 475 L CA 0.984 55.829 54.840 0.009 0.000 0.747 475 L CB -0.485 41.578 42.059 0.008 0.000 0.896 475 L HN 0.354 nan 8.230 nan 0.000 0.432 476 I N -3.278 117.294 120.570 0.004 0.000 3.605 476 I HA 0.121 4.291 4.170 -0.000 0.000 0.301 476 I C 0.652 176.769 176.117 -0.001 0.000 1.267 476 I CA -0.344 60.952 61.300 -0.008 0.000 1.236 476 I CB -0.607 37.388 38.000 -0.009 0.000 1.010 476 I HN 0.112 nan 8.210 nan 0.000 0.491 477 S N 0.000 115.703 115.700 0.005 0.000 2.498 477 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 477 S CA 0.000 58.204 58.200 0.007 0.000 1.107 477 S CB 0.000 63.202 63.200 0.003 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517