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 2fgq_1_X DATA FIRST_RESID 3 DATA SEQUENCE SVTLFGIVDT NVAYVNKDAA GDSRYGLGTS GASTSRLGLR GTEDLGGGLK DATA SEQUENCE AGFWLEGEIF GDDGNASGFN FKRRSTVSLS GNFGEVRLGR DLVPTSQKLT DATA SEQUENCE SYDLFSATGI GPFMGFRNWA AGQGADDNGI RANNLISYYT PNFGGFNAGF DATA SEQUENCE GYAFDEKQTI GTADSVGRYI GGYVAYDNGP LSASLGLAQQ KTAVGGLATD DATA SEQUENCE RDEITLGASY NFGVAKLSGL LQQTKFKRDI GGDIKTNSYM LGASAPVGGV DATA SEQUENCE GEVKLQYALY DQKAIDSKAH QITLGYVHNL SKRTALYGNL AFLKNKDAST DATA SEQUENCE LGLQAKGVYA GGVQAGESQT GVQVGIRHAF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.612 174.600 0.020 0.000 1.055 3 S CA 0.000 58.207 58.200 0.011 0.000 1.107 3 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 4 V N 1.743 121.677 119.914 0.033 0.000 2.487 4 V HA 0.735 4.853 4.120 -0.003 0.000 0.298 4 V C -0.380 175.718 176.094 0.007 0.000 1.028 4 V CA -0.303 62.026 62.300 0.047 0.000 0.860 4 V CB 1.891 33.800 31.823 0.144 0.000 0.991 4 V HN 1.040 nan 8.190 nan 0.000 0.427 5 T N 5.837 120.365 114.554 -0.042 0.000 2.792 5 T HA 0.554 4.902 4.350 -0.003 0.000 0.280 5 T C -0.629 174.098 174.700 0.046 0.000 0.990 5 T CA -0.297 61.791 62.100 -0.020 0.000 0.960 5 T CB 1.404 70.213 68.868 -0.097 0.000 0.939 5 T HN 0.470 nan 8.240 nan 0.000 0.439 6 L N 5.903 127.167 121.223 0.069 0.000 2.292 6 L HA 0.812 5.150 4.340 -0.003 0.000 0.284 6 L C -1.021 175.923 176.870 0.123 0.000 1.065 6 L CA -0.225 54.650 54.840 0.058 0.000 0.806 6 L CB -0.129 41.977 42.059 0.078 0.000 1.175 6 L HN 0.650 nan 8.230 nan 0.000 0.431 7 F N 2.425 122.301 119.950 -0.124 0.000 2.685 7 F HA 1.030 5.555 4.527 -0.003 0.000 0.315 7 F C -0.136 175.304 175.800 -0.600 0.000 1.126 7 F CA -0.270 57.536 58.000 -0.323 0.000 0.950 7 F CB 1.275 40.072 39.000 -0.338 0.000 1.360 7 F HN 0.762 nan 8.300 nan 0.000 0.469 8 G N 0.262 108.425 108.800 -1.062 0.000 2.349 8 G HA2 0.554 4.513 3.960 -0.003 0.000 0.294 8 G HA3 0.554 4.513 3.960 -0.003 0.000 0.294 8 G C -2.438 171.897 174.900 -0.941 0.000 1.380 8 G CA -0.857 43.565 45.100 -1.130 0.000 0.811 8 G HN 0.878 nan 8.290 nan 0.000 0.519 9 I N -0.021 120.335 120.570 -0.357 0.000 2.607 9 I HA 0.439 4.607 4.170 -0.003 0.000 0.290 9 I C -0.759 175.426 176.117 0.113 0.000 1.129 9 I CA -1.066 60.188 61.300 -0.077 0.000 1.042 9 I CB 2.472 40.444 38.000 -0.047 0.000 1.242 9 I HN 0.270 nan 8.210 nan 0.000 0.421 10 V N 4.123 124.177 119.914 0.232 0.000 2.357 10 V HA 0.383 4.502 4.120 -0.003 0.000 0.284 10 V C -0.700 175.506 176.094 0.185 0.000 1.018 10 V CA -0.346 62.077 62.300 0.205 0.000 0.841 10 V CB 1.647 33.608 31.823 0.231 0.000 0.991 10 V HN 0.662 nan 8.190 nan 0.000 0.437 11 D N 3.536 124.024 120.400 0.146 0.000 2.471 11 D HA 0.463 5.101 4.640 -0.003 0.000 0.245 11 D C -0.727 175.685 176.300 0.187 0.000 1.116 11 D CA -0.051 54.062 54.000 0.188 0.000 0.853 11 D CB 2.026 42.908 40.800 0.136 0.000 1.123 11 D HN 0.501 nan 8.370 nan 0.000 0.540 12 T N 3.070 117.744 114.554 0.200 0.000 2.893 12 T HA 0.610 4.958 4.350 -0.003 0.000 0.293 12 T C -0.528 174.256 174.700 0.140 0.000 1.027 12 T CA -0.865 61.329 62.100 0.158 0.000 0.988 12 T CB 1.388 70.326 68.868 0.117 0.000 1.043 12 T HN 0.586 nan 8.240 nan 0.000 0.461 13 N N -0.285 118.493 118.700 0.129 0.000 2.647 13 N HA 0.665 5.403 4.740 -0.003 0.000 0.266 13 N C -1.581 173.979 175.510 0.084 0.000 1.373 13 N CA -0.890 52.207 53.050 0.079 0.000 0.807 13 N CB 0.911 39.482 38.487 0.140 0.000 1.513 13 N HN 0.319 nan 8.380 nan 0.000 0.505 14 V N -0.494 119.458 119.914 0.063 0.000 2.539 14 V HA 0.891 5.009 4.120 -0.003 0.000 0.292 14 V C -0.007 176.167 176.094 0.133 0.000 1.045 14 V CA -0.366 61.995 62.300 0.101 0.000 0.945 14 V CB 0.660 32.533 31.823 0.083 0.000 0.993 14 V HN 1.058 nan 8.190 nan 0.000 0.464 15 A N 3.954 126.884 122.820 0.183 0.000 2.556 15 A HA 0.885 5.203 4.320 -0.003 0.000 0.294 15 A C -1.825 175.944 177.584 0.309 0.000 1.091 15 A CA -0.569 51.598 52.037 0.217 0.000 0.704 15 A CB 1.851 20.961 19.000 0.184 0.000 1.300 15 A HN 0.996 nan 8.150 nan 0.000 0.406 16 Y N 0.527 120.916 120.300 0.148 0.000 2.479 16 Y HA 0.578 5.126 4.550 -0.003 0.000 0.338 16 Y C -1.084 174.896 175.900 0.134 0.000 1.055 16 Y CA -0.789 57.408 58.100 0.162 0.000 1.023 16 Y CB 2.061 40.593 38.460 0.121 0.000 1.287 16 Y HN 1.184 nan 8.280 nan 0.000 0.447 17 V N 2.597 122.210 119.914 -0.502 0.000 2.823 17 V HA 0.436 4.554 4.120 -0.003 0.000 0.312 17 V C 0.094 175.644 176.094 -0.907 0.000 1.072 17 V CA -0.271 61.738 62.300 -0.485 0.000 0.937 17 V CB 1.780 33.526 31.823 -0.128 0.000 1.013 17 V HN 0.990 nan 8.190 nan 0.000 0.430 18 N N 2.179 120.574 118.700 -0.507 0.000 2.446 18 N HA 0.062 4.800 4.740 -0.003 0.000 0.179 18 N C 0.234 175.647 175.510 -0.162 0.000 1.054 18 N CA 0.042 52.929 53.050 -0.273 0.000 0.905 18 N CB 0.207 38.751 38.487 0.095 0.000 0.973 18 N HN 0.853 nan 8.380 nan 0.000 0.448 19 K N 0.108 120.407 120.400 -0.169 0.000 2.527 19 K HA 0.267 4.586 4.320 -0.003 0.000 0.260 19 K C -1.817 174.639 176.600 -0.240 0.000 0.937 19 K CA -0.960 55.233 56.287 -0.156 0.000 0.826 19 K CB 1.808 34.264 32.500 -0.074 0.000 1.359 19 K HN -0.023 nan 8.250 nan 0.000 0.434 20 D N 0.893 121.088 120.400 -0.342 0.000 2.668 20 D HA 0.326 4.964 4.640 -0.003 0.000 0.249 20 D C 0.846 177.029 176.300 -0.194 0.000 1.150 20 D CA -0.540 53.117 54.000 -0.573 0.000 1.090 20 D CB 0.199 40.351 40.800 -1.079 0.000 1.244 20 D HN 0.447 nan 8.370 nan 0.000 0.636 21 A N -0.851 121.918 122.820 -0.084 0.000 2.121 21 A HA 0.261 4.579 4.320 -0.003 0.000 0.218 21 A C 1.836 179.404 177.584 -0.026 0.000 1.154 21 A CA 1.742 53.788 52.037 0.014 0.000 0.679 21 A CB -0.986 18.060 19.000 0.077 0.000 0.795 21 A HN 0.626 nan 8.150 nan 0.000 0.458 22 A N -2.182 120.598 122.820 -0.067 0.000 2.348 22 A HA 0.458 4.776 4.320 -0.003 0.000 0.224 22 A C 1.634 179.184 177.584 -0.057 0.000 1.227 22 A CA 1.024 53.029 52.037 -0.054 0.000 0.885 22 A CB -0.524 18.442 19.000 -0.058 0.000 0.933 22 A HN 1.750 nan 8.150 nan 0.000 0.506 23 G N -0.253 108.502 108.800 -0.075 0.000 2.141 23 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.242 23 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.242 23 G C -0.466 174.391 174.900 -0.071 0.000 0.982 23 G CA 0.182 45.246 45.100 -0.060 0.000 0.662 23 G HN 0.463 nan 8.290 nan 0.000 0.527 24 D N 0.909 121.243 120.400 -0.109 0.000 2.175 24 D HA 0.544 5.182 4.640 -0.003 0.000 0.248 24 D C 1.026 177.237 176.300 -0.148 0.000 1.047 24 D CA 0.489 54.429 54.000 -0.099 0.000 0.883 24 D CB 1.560 42.300 40.800 -0.099 0.000 1.180 24 D HN 0.465 nan 8.370 nan 0.000 0.438 25 S N 1.681 117.329 115.700 -0.088 0.000 2.593 25 S HA 0.501 4.970 4.470 -0.003 0.000 0.269 25 S C 0.184 174.710 174.600 -0.124 0.000 1.334 25 S CA -0.566 57.553 58.200 -0.135 0.000 1.015 25 S CB 1.487 64.688 63.200 0.002 0.000 0.912 25 S HN 0.414 nan 8.310 nan 0.000 0.541 26 R N 0.657 121.048 120.500 -0.180 0.000 2.604 26 R HA 0.602 4.940 4.340 -0.003 0.000 0.281 26 R C -1.813 174.520 176.300 0.055 0.000 1.020 26 R CA -0.716 55.313 56.100 -0.118 0.000 0.899 26 R CB 1.354 31.544 30.300 -0.184 0.000 1.205 26 R HN 0.885 nan 8.270 nan 0.000 0.450 27 Y N -0.015 120.309 120.300 0.041 0.000 2.625 27 Y HA 0.935 5.483 4.550 -0.003 0.000 0.338 27 Y C -0.283 175.673 175.900 0.092 0.000 1.123 27 Y CA -0.743 57.429 58.100 0.120 0.000 1.046 27 Y CB 1.570 40.174 38.460 0.240 0.000 1.299 27 Y HN 0.774 nan 8.280 nan 0.000 0.464 28 G N 0.435 109.369 108.800 0.222 0.000 2.340 28 G HA2 0.412 4.370 3.960 -0.003 0.000 0.299 28 G HA3 0.412 4.370 3.960 -0.003 0.000 0.299 28 G C -2.733 172.250 174.900 0.138 0.000 1.291 28 G CA -1.067 44.096 45.100 0.104 0.000 0.841 28 G HN 0.806 nan 8.290 nan 0.000 0.500 29 L N 1.309 122.590 121.223 0.097 0.000 2.272 29 L HA 0.786 5.124 4.340 -0.003 0.000 0.289 29 L C 0.711 177.643 176.870 0.103 0.000 1.032 29 L CA 0.557 55.456 54.840 0.099 0.000 0.810 29 L CB 0.946 43.054 42.059 0.082 0.000 1.205 29 L HN 1.039 nan 8.230 nan 0.000 0.422 30 G N 1.994 110.866 108.800 0.121 0.000 3.175 30 G HA2 0.754 4.712 3.960 -0.003 0.000 0.255 30 G HA3 0.754 4.712 3.960 -0.003 0.000 0.255 30 G C -1.010 173.979 174.900 0.148 0.000 1.352 30 G CA 0.047 45.227 45.100 0.133 0.000 1.037 30 G HN 0.628 nan 8.290 nan 0.000 0.556 31 T N -4.106 110.542 114.554 0.157 0.000 2.883 31 T HA 0.564 4.912 4.350 -0.003 0.000 0.296 31 T C 0.099 174.881 174.700 0.135 0.000 1.117 31 T CA 0.274 62.463 62.100 0.148 0.000 1.006 31 T CB 1.380 70.325 68.868 0.129 0.000 1.191 31 T HN 1.478 nan 8.240 nan 0.000 0.508 32 S N -0.196 115.574 115.700 0.116 0.000 3.783 32 S HA -0.128 4.340 4.470 -0.003 0.000 0.360 32 S C 1.285 175.912 174.600 0.046 0.000 1.006 32 S CA 0.609 58.840 58.200 0.052 0.000 1.115 32 S CB -1.640 61.562 63.200 0.003 0.000 0.893 32 S HN 1.368 nan 8.310 nan 0.000 0.475 33 G N -0.028 108.822 108.800 0.084 0.000 2.453 33 G HA2 0.301 4.259 3.960 -0.003 0.000 0.215 33 G HA3 0.301 4.259 3.960 -0.003 0.000 0.215 33 G C 1.132 175.838 174.900 -0.324 0.000 1.147 33 G CA 0.830 45.945 45.100 0.026 0.000 0.802 33 G HN 0.857 nan 8.290 nan 0.000 0.535 34 A N -0.765 121.654 122.820 -0.668 0.000 1.984 34 A HA 0.629 4.947 4.320 -0.003 0.000 0.203 34 A C 1.012 178.454 177.584 -0.236 0.000 1.292 34 A CA 0.748 52.438 52.037 -0.577 0.000 0.782 34 A CB 0.587 19.048 19.000 -0.899 0.000 0.924 34 A HN 0.193 nan 8.150 nan 0.000 0.475 35 S N -0.449 115.149 115.700 -0.169 0.000 2.546 35 S HA 0.477 4.945 4.470 -0.003 0.000 0.274 35 S C -0.695 173.872 174.600 -0.054 0.000 1.121 35 S CA -0.546 57.602 58.200 -0.086 0.000 0.887 35 S CB 1.715 64.873 63.200 -0.071 0.000 1.094 35 S HN 0.257 nan 8.310 nan 0.000 0.474 36 T N 2.988 117.516 114.554 -0.043 0.000 2.853 36 T HA 0.162 4.510 4.350 -0.003 0.000 0.298 36 T C 0.381 175.054 174.700 -0.046 0.000 0.978 36 T CA 0.118 62.189 62.100 -0.047 0.000 1.152 36 T CB 0.142 68.981 68.868 -0.049 0.000 0.914 36 T HN 0.516 nan 8.240 nan 0.000 0.539 37 S N 4.234 119.895 115.700 -0.065 0.000 2.549 37 S HA 0.350 4.819 4.470 -0.003 0.000 0.286 37 S C 0.588 175.146 174.600 -0.070 0.000 1.314 37 S CA -0.561 57.608 58.200 -0.052 0.000 1.062 37 S CB 0.247 63.411 63.200 -0.060 0.000 0.865 37 S HN 0.800 nan 8.310 nan 0.000 0.498 38 R N 0.951 121.439 120.500 -0.020 0.000 2.716 38 R HA 0.745 5.083 4.340 -0.003 0.000 0.271 38 R C -2.299 173.991 176.300 -0.015 0.000 1.028 38 R CA -1.048 55.057 56.100 0.009 0.000 0.883 38 R CB 0.813 31.142 30.300 0.048 0.000 1.250 38 R HN 0.457 nan 8.270 nan 0.000 0.465 39 L N 0.317 121.555 121.223 0.025 0.000 2.470 39 L HA 0.848 5.186 4.340 -0.003 0.000 0.268 39 L C -1.181 175.604 176.870 -0.141 0.000 0.964 39 L CA 0.154 54.951 54.840 -0.072 0.000 0.839 39 L CB 2.358 44.425 42.059 0.014 0.000 1.276 39 L HN 0.999 nan 8.230 nan 0.000 0.403 40 G N 3.600 111.972 108.800 -0.714 0.000 2.684 40 G HA2 0.689 4.647 3.960 -0.003 0.000 0.290 40 G HA3 0.689 4.647 3.960 -0.003 0.000 0.290 40 G C -2.446 171.982 174.900 -0.786 0.000 1.425 40 G CA -0.658 43.962 45.100 -0.801 0.000 0.822 40 G HN 0.457 nan 8.290 nan 0.000 0.482 41 L N 0.253 121.289 121.223 -0.312 0.000 2.408 41 L HA 0.792 5.130 4.340 -0.003 0.000 0.268 41 L C 0.160 176.864 176.870 -0.277 0.000 0.986 41 L CA -0.794 53.971 54.840 -0.125 0.000 0.820 41 L CB 2.181 44.284 42.059 0.073 0.000 1.303 41 L HN 0.892 nan 8.230 nan 0.000 0.411 42 R N 0.902 121.133 120.500 -0.449 0.000 2.740 42 R HA 0.991 5.329 4.340 -0.003 0.000 0.273 42 R C -0.835 174.959 176.300 -0.844 0.000 0.998 42 R CA -1.032 54.494 56.100 -0.957 0.000 0.900 42 R CB 2.293 31.926 30.300 -1.111 0.000 1.223 42 R HN 0.685 nan 8.270 nan 0.000 0.466 43 G N 0.278 108.463 108.800 -1.025 0.000 2.692 43 G HA2 0.600 4.558 3.960 -0.003 0.000 0.291 43 G HA3 0.600 4.558 3.960 -0.003 0.000 0.291 43 G C -1.525 173.285 174.900 -0.150 0.000 1.423 43 G CA -0.584 44.303 45.100 -0.356 0.000 0.843 43 G HN 0.470 nan 8.290 nan 0.000 0.486 44 T N 0.233 114.773 114.554 -0.023 0.000 2.912 44 T HA 0.584 4.932 4.350 -0.003 0.000 0.299 44 T C -1.129 173.603 174.700 0.054 0.000 1.052 44 T CA -0.541 61.571 62.100 0.021 0.000 0.996 44 T CB 2.207 71.067 68.868 -0.014 0.000 1.070 44 T HN 0.586 nan 8.240 nan 0.000 0.465 45 E N 2.049 122.292 120.200 0.071 0.000 2.224 45 E HA 0.286 4.634 4.350 -0.003 0.000 0.265 45 E C -1.460 175.172 176.600 0.053 0.000 0.878 45 E CA -0.683 55.756 56.400 0.064 0.000 0.759 45 E CB 1.295 31.043 29.700 0.080 0.000 1.164 45 E HN 0.483 nan 8.360 nan 0.000 0.414 46 D N 4.619 125.043 120.400 0.039 0.000 2.317 46 D HA 0.097 4.735 4.640 -0.003 0.000 0.252 46 D C 0.552 176.877 176.300 0.041 0.000 1.174 46 D CA -0.012 54.010 54.000 0.036 0.000 0.866 46 D CB 0.960 41.775 40.800 0.025 0.000 1.127 46 D HN 0.539 nan 8.370 nan 0.000 0.467 47 L N 2.952 124.204 121.223 0.050 0.000 2.607 47 L HA 0.330 4.668 4.340 -0.003 0.000 0.228 47 L C 1.288 178.185 176.870 0.045 0.000 1.123 47 L CA 0.102 54.972 54.840 0.050 0.000 0.890 47 L CB -0.483 41.614 42.059 0.063 0.000 1.103 47 L HN 0.658 nan 8.230 nan 0.000 0.468 48 G N -0.592 108.234 108.800 0.042 0.000 2.690 48 G HA2 0.102 4.060 3.960 -0.003 0.000 0.686 48 G HA3 0.102 4.060 3.960 -0.003 0.000 0.686 48 G C 0.521 175.449 174.900 0.047 0.000 1.277 48 G CA -0.453 44.670 45.100 0.038 0.000 0.799 48 G HN 0.501 nan 8.290 nan 0.000 0.613 49 G N -0.860 107.965 108.800 0.042 0.000 2.225 49 G HA2 0.349 4.307 3.960 -0.003 0.000 0.267 49 G HA3 0.349 4.307 3.960 -0.003 0.000 0.267 49 G C 2.070 177.007 174.900 0.062 0.000 1.024 49 G CA 1.082 46.212 45.100 0.050 0.000 0.784 49 G HN 3.149 nan 8.290 nan 0.000 0.507 50 G N -2.249 106.582 108.800 0.053 0.000 2.184 50 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.264 50 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.264 50 G C 0.414 175.353 174.900 0.065 0.000 0.975 50 G CA 0.817 45.948 45.100 0.050 0.000 0.642 50 G HN 1.761 nan 8.290 nan 0.000 0.536 51 L N 0.626 121.903 121.223 0.089 0.000 2.334 51 L HA 0.801 5.139 4.340 -0.003 0.000 0.277 51 L C 0.098 177.023 176.870 0.091 0.000 1.075 51 L CA -0.535 54.380 54.840 0.126 0.000 0.804 51 L CB 1.014 43.163 42.059 0.150 0.000 1.174 51 L HN 0.162 nan 8.230 nan 0.000 0.438 52 K N 3.808 124.264 120.400 0.094 0.000 2.422 52 K HA 0.810 5.128 4.320 -0.003 0.000 0.251 52 K C -1.290 175.373 176.600 0.105 0.000 0.933 52 K CA -0.854 55.478 56.287 0.075 0.000 0.798 52 K CB 2.026 34.550 32.500 0.040 0.000 1.238 52 K HN 0.696 nan 8.250 nan 0.000 0.428 53 A N 1.197 124.079 122.820 0.103 0.000 2.312 53 A HA 0.862 5.180 4.320 -0.003 0.000 0.328 53 A C -0.287 177.377 177.584 0.133 0.000 1.158 53 A CA -0.462 51.649 52.037 0.125 0.000 0.821 53 A CB 1.363 20.435 19.000 0.120 0.000 1.170 53 A HN 0.757 nan 8.150 nan 0.000 0.490 54 G N -0.450 108.447 108.800 0.161 0.000 2.672 54 G HA2 0.767 4.725 3.960 -0.003 0.000 0.292 54 G HA3 0.767 4.725 3.960 -0.003 0.000 0.292 54 G C -1.055 174.007 174.900 0.270 0.000 1.375 54 G CA -0.454 44.745 45.100 0.165 0.000 0.890 54 G HN 1.502 nan 8.290 nan 0.000 0.476 55 F N -1.454 118.565 119.950 0.114 0.000 2.643 55 F HA 0.899 5.424 4.527 -0.003 0.000 0.314 55 F C -2.081 173.854 175.800 0.224 0.000 1.096 55 F CA -1.832 56.249 58.000 0.135 0.000 0.953 55 F CB 2.219 41.258 39.000 0.065 0.000 1.345 55 F HN 0.578 nan 8.300 nan 0.000 0.468 56 W N 5.122 126.373 121.300 -0.082 0.000 3.544 56 W HA 0.600 5.258 4.660 -0.003 0.000 0.326 56 W C -2.736 173.800 176.519 0.027 0.000 1.137 56 W CA -1.571 55.696 57.345 -0.131 0.000 1.252 56 W CB 1.855 31.263 29.460 -0.086 0.000 1.302 56 W HN 0.730 nan 8.180 nan 0.000 0.467 57 L N 5.191 126.567 121.223 0.255 0.000 2.349 57 L HA 0.515 4.853 4.340 -0.003 0.000 0.278 57 L C -0.213 176.795 176.870 0.230 0.000 0.996 57 L CA -0.467 54.398 54.840 0.042 0.000 0.825 57 L CB 2.199 43.935 42.059 -0.538 0.000 1.243 57 L HN 0.424 nan 8.230 nan 0.000 0.412 58 E N 2.120 122.598 120.200 0.464 0.000 2.321 58 E HA 0.694 5.042 4.350 -0.003 0.000 0.278 58 E C -1.285 175.536 176.600 0.368 0.000 0.902 58 E CA -0.596 56.075 56.400 0.453 0.000 0.758 58 E CB 2.608 32.642 29.700 0.556 0.000 1.213 58 E HN 0.657 nan 8.360 nan 0.000 0.426 59 G N 2.382 111.326 108.800 0.239 0.000 2.574 59 G HA2 0.322 4.280 3.960 -0.003 0.000 0.299 59 G HA3 0.322 4.280 3.960 -0.003 0.000 0.299 59 G C -1.176 173.757 174.900 0.056 0.000 1.298 59 G CA -0.640 44.416 45.100 -0.074 0.000 0.952 59 G HN 0.553 nan 8.290 nan 0.000 0.477 60 E N 0.092 120.262 120.200 -0.050 0.000 2.366 60 E HA 0.295 4.643 4.350 -0.003 0.000 0.266 60 E C -0.204 176.313 176.600 -0.139 0.000 1.051 60 E CA -0.487 55.819 56.400 -0.156 0.000 0.884 60 E CB 0.649 30.153 29.700 -0.328 0.000 1.006 60 E HN 0.130 nan 8.360 nan 0.000 0.417 61 I N 4.329 124.747 120.570 -0.252 0.000 2.412 61 I HA 0.216 4.384 4.170 -0.003 0.000 0.296 61 I C -0.665 175.181 176.117 -0.452 0.000 0.987 61 I CA -0.497 60.708 61.300 -0.159 0.000 1.180 61 I CB 0.909 38.906 38.000 -0.005 0.000 1.340 61 I HN 0.528 nan 8.210 nan 0.000 0.455 62 F N 3.554 123.559 119.950 0.091 0.000 2.451 62 F HA 0.355 4.880 4.527 -0.003 0.000 0.367 62 F C 1.354 177.191 175.800 0.061 0.000 1.100 62 F CA -0.580 57.461 58.000 0.069 0.000 1.171 62 F CB 1.288 40.320 39.000 0.052 0.000 1.405 62 F HN 0.601 nan 8.300 nan 0.000 0.482 63 G N 0.805 109.701 108.800 0.161 0.000 2.471 63 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.219 63 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.219 63 G C 1.397 176.367 174.900 0.117 0.000 1.125 63 G CA 0.936 46.108 45.100 0.121 0.000 0.775 63 G HN 0.589 nan 8.290 nan 0.000 0.548 64 D N 1.278 121.761 120.400 0.138 0.000 2.269 64 D HA -0.083 4.555 4.640 -0.003 0.000 0.208 64 D C 1.185 177.536 176.300 0.086 0.000 0.963 64 D CA 1.337 55.401 54.000 0.106 0.000 0.864 64 D CB -0.241 40.623 40.800 0.107 0.000 0.936 64 D HN 0.460 nan 8.370 nan 0.000 0.505 65 D N -1.841 118.621 120.400 0.103 0.000 2.556 65 D HA 0.190 4.828 4.640 -0.003 0.000 0.237 65 D C 1.344 177.687 176.300 0.071 0.000 1.296 65 D CA -0.002 54.037 54.000 0.065 0.000 0.807 65 D CB -0.255 40.562 40.800 0.028 0.000 1.084 65 D HN 0.180 nan 8.370 nan 0.000 0.510 66 G N 1.365 110.223 108.800 0.097 0.000 2.249 66 G HA2 -0.406 3.552 3.960 -0.003 0.000 0.273 66 G HA3 -0.406 3.552 3.960 -0.003 0.000 0.273 66 G C 0.242 175.207 174.900 0.108 0.000 1.036 66 G CA 0.132 45.282 45.100 0.083 0.000 0.824 66 G HN 0.457 nan 8.290 nan 0.000 0.504 67 N N -2.441 116.372 118.700 0.188 0.000 2.714 67 N HA -0.166 4.573 4.740 -0.003 0.000 0.253 67 N C 1.590 177.153 175.510 0.089 0.000 1.024 67 N CA 1.702 54.888 53.050 0.226 0.000 0.726 67 N CB -1.124 37.539 38.487 0.294 0.000 0.908 67 N HN 1.436 nan 8.380 nan 0.000 0.542 68 A N -0.272 122.562 122.820 0.023 0.000 1.978 68 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 68 A C 2.072 179.639 177.584 -0.028 0.000 1.170 68 A CA 1.877 53.909 52.037 -0.008 0.000 0.636 68 A CB -0.405 18.577 19.000 -0.029 0.000 0.810 68 A HN 0.729 nan 8.150 nan 0.000 0.448 69 S N -1.675 113.985 115.700 -0.067 0.000 2.593 69 S HA 0.448 4.917 4.470 -0.003 0.000 0.217 69 S C 0.834 175.418 174.600 -0.028 0.000 0.966 69 S CA 0.618 58.776 58.200 -0.069 0.000 0.914 69 S CB -0.674 62.449 63.200 -0.128 0.000 0.776 69 S HN 2.045 nan 8.310 nan 0.000 0.523 70 G N 0.987 109.799 108.800 0.020 0.000 2.911 70 G HA2 0.001 3.960 3.960 -0.003 0.000 0.686 70 G HA3 0.001 3.960 3.960 -0.003 0.000 0.686 70 G C -0.833 174.116 174.900 0.083 0.000 1.136 70 G CA -0.829 44.301 45.100 0.051 0.000 0.764 70 G HN 0.413 nan 8.290 nan 0.000 0.626 71 F N 3.090 123.015 119.950 -0.041 0.000 2.471 71 F HA 0.602 5.127 4.527 -0.003 0.000 0.353 71 F C 0.716 176.397 175.800 -0.199 0.000 1.113 71 F CA 0.063 58.005 58.000 -0.095 0.000 1.262 71 F CB 0.956 39.881 39.000 -0.124 0.000 1.146 71 F HN 1.022 nan 8.300 nan 0.000 0.578 72 N N 2.470 120.502 118.700 -1.113 0.000 3.157 72 N HA 0.401 5.139 4.740 -0.003 0.000 0.291 72 N C -1.427 173.318 175.510 -1.275 0.000 1.515 72 N CA -0.737 51.756 53.050 -0.928 0.000 0.807 72 N CB 0.424 38.685 38.487 -0.376 0.000 1.672 72 N HN 0.249 nan 8.380 nan 0.000 0.592 73 F N -0.443 119.318 119.950 -0.315 0.000 2.908 73 F HA 0.500 5.025 4.527 -0.003 0.000 0.328 73 F C 1.150 176.901 175.800 -0.081 0.000 1.211 73 F CA -0.628 57.268 58.000 -0.173 0.000 1.291 73 F CB 0.364 39.342 39.000 -0.037 0.000 0.962 73 F HN 0.433 nan 8.300 nan 0.000 0.505 74 K N -0.164 120.227 120.400 -0.015 0.000 2.365 74 K HA -0.021 4.298 4.320 -0.003 0.000 0.199 74 K C 1.944 178.562 176.600 0.029 0.000 1.045 74 K CA 0.649 56.944 56.287 0.013 0.000 0.962 74 K CB 0.133 32.624 32.500 -0.015 0.000 0.759 74 K HN 0.340 nan 8.250 nan 0.000 0.469 75 R N 0.202 120.731 120.500 0.048 0.000 2.073 75 R HA 0.026 4.364 4.340 -0.003 0.000 0.229 75 R C 0.787 177.110 176.300 0.040 0.000 1.120 75 R CA 0.804 56.931 56.100 0.044 0.000 0.967 75 R CB 0.152 30.495 30.300 0.072 0.000 0.862 75 R HN -0.033 nan 8.270 nan 0.000 0.436 76 R N -0.016 120.549 120.500 0.108 0.000 2.633 76 R HA 0.070 4.408 4.340 -0.003 0.000 0.255 76 R C -1.787 174.614 176.300 0.168 0.000 1.106 76 R CA -0.159 55.977 56.100 0.060 0.000 0.959 76 R CB 1.593 31.840 30.300 -0.089 0.000 1.259 76 R HN 0.092 nan 8.270 nan 0.000 0.453 77 S N 1.111 116.885 115.700 0.123 0.000 2.440 77 S HA 0.257 4.725 4.470 -0.003 0.000 0.142 77 S C -0.620 174.058 174.600 0.130 0.000 1.578 77 S CA -0.535 57.749 58.200 0.141 0.000 1.260 77 S CB 0.828 64.109 63.200 0.134 0.000 1.407 77 S HN 0.639 nan 8.310 nan 0.000 0.392 78 T N -1.079 113.572 114.554 0.162 0.000 2.940 78 T HA 0.826 5.175 4.350 -0.003 0.000 0.288 78 T C -0.456 174.369 174.700 0.208 0.000 1.033 78 T CA -0.950 61.239 62.100 0.149 0.000 1.033 78 T CB 1.758 70.683 68.868 0.095 0.000 1.079 78 T HN 0.758 nan 8.240 nan 0.000 0.496 79 V N 1.272 121.293 119.914 0.178 0.000 2.823 79 V HA 0.865 4.983 4.120 -0.003 0.000 0.312 79 V C -0.829 175.367 176.094 0.170 0.000 1.072 79 V CA -0.187 62.230 62.300 0.196 0.000 0.937 79 V CB 2.037 33.956 31.823 0.160 0.000 1.013 79 V HN 1.500 nan 8.190 nan 0.000 0.430 80 S N 6.015 121.821 115.700 0.176 0.000 2.607 80 S HA 0.808 5.277 4.470 -0.003 0.000 0.273 80 S C -1.428 173.279 174.600 0.179 0.000 1.148 80 S CA -0.892 57.412 58.200 0.174 0.000 0.833 80 S CB 1.796 65.092 63.200 0.160 0.000 1.130 80 S HN 0.747 nan 8.310 nan 0.000 0.470 81 L N 1.906 123.260 121.223 0.219 0.000 2.381 81 L HA 0.827 5.165 4.340 -0.003 0.000 0.268 81 L C -0.385 176.690 176.870 0.342 0.000 0.997 81 L CA -0.501 54.499 54.840 0.267 0.000 0.818 81 L CB 2.352 44.580 42.059 0.282 0.000 1.310 81 L HN 1.075 nan 8.230 nan 0.000 0.416 82 S N 0.777 116.609 115.700 0.219 0.000 2.618 82 S HA 1.011 5.479 4.470 -0.003 0.000 0.277 82 S C -0.533 173.919 174.600 -0.247 0.000 1.138 82 S CA -0.132 58.014 58.200 -0.091 0.000 0.844 82 S CB 2.689 65.843 63.200 -0.077 0.000 1.127 82 S HN 1.000 nan 8.310 nan 0.000 0.474 83 G N 0.860 109.254 108.800 -0.677 0.000 2.356 83 G HA2 0.213 4.171 3.960 -0.003 0.000 0.281 83 G HA3 0.213 4.171 3.960 -0.003 0.000 0.281 83 G C -0.082 174.548 174.900 -0.450 0.000 1.246 83 G CA -0.139 44.710 45.100 -0.418 0.000 0.889 83 G HN 0.924 nan 8.290 nan 0.000 0.486 84 N N -0.443 118.172 118.700 -0.142 0.000 2.512 84 N HA -0.023 4.715 4.740 -0.003 0.000 0.183 84 N C 1.919 177.469 175.510 0.068 0.000 1.073 84 N CA 1.628 54.674 53.050 -0.007 0.000 0.911 84 N CB -0.306 38.247 38.487 0.109 0.000 0.964 84 N HN 0.483 nan 8.380 nan 0.000 0.447 85 F N -0.358 119.690 119.950 0.165 0.000 2.710 85 F HA 0.496 5.022 4.527 -0.002 0.000 0.298 85 F C 1.192 177.173 175.800 0.303 0.000 1.137 85 F CA -0.095 58.039 58.000 0.223 0.000 1.444 85 F CB -0.240 38.858 39.000 0.163 0.000 1.111 85 F HN 0.164 nan 8.300 nan 0.000 0.580 86 G N 0.375 108.983 108.800 -0.320 0.000 2.460 86 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.207 86 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.207 86 G C -1.164 173.569 174.900 -0.278 0.000 1.170 86 G CA -0.237 44.779 45.100 -0.140 0.000 1.151 86 G HN 0.629 nan 8.290 nan 0.000 0.575 87 E N -1.048 119.241 120.200 0.147 0.000 2.321 87 E HA 0.546 4.894 4.350 -0.003 0.000 0.281 87 E C -1.481 175.416 176.600 0.495 0.000 0.910 87 E CA -0.721 55.826 56.400 0.244 0.000 0.770 87 E CB 2.313 32.078 29.700 0.108 0.000 1.225 87 E HN 0.636 nan 8.360 nan 0.000 0.417 88 V N 4.398 124.610 119.914 0.496 0.000 2.495 88 V HA 0.561 4.679 4.120 -0.003 0.000 0.298 88 V C -0.265 175.997 176.094 0.281 0.000 1.031 88 V CA -0.630 61.911 62.300 0.401 0.000 0.871 88 V CB 1.595 33.613 31.823 0.324 0.000 0.988 88 V HN 0.607 nan 8.190 nan 0.000 0.432 89 R N 4.372 125.021 120.500 0.247 0.000 2.599 89 R HA 0.722 5.060 4.340 -0.003 0.000 0.295 89 R C -1.789 174.611 176.300 0.168 0.000 0.963 89 R CA -0.936 55.277 56.100 0.188 0.000 0.883 89 R CB 2.039 32.440 30.300 0.168 0.000 1.171 89 R HN 0.363 nan 8.270 nan 0.000 0.450 90 L N 1.565 122.877 121.223 0.149 0.000 2.341 90 L HA 0.751 5.089 4.340 -0.003 0.000 0.278 90 L C 0.503 177.447 176.870 0.123 0.000 1.005 90 L CA 0.010 54.936 54.840 0.142 0.000 0.818 90 L CB 1.520 43.659 42.059 0.133 0.000 1.259 90 L HN 0.922 nan 8.230 nan 0.000 0.418 91 G N 2.233 111.103 108.800 0.118 0.000 2.355 91 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.619 91 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.619 91 G C -1.001 173.942 174.900 0.072 0.000 1.337 91 G CA -1.123 44.035 45.100 0.097 0.000 0.993 91 G HN 0.635 nan 8.290 nan 0.000 0.599 92 R N 0.517 121.055 120.500 0.062 0.000 2.538 92 R HA 0.440 4.778 4.340 -0.003 0.000 0.282 92 R C -0.595 175.709 176.300 0.006 0.000 1.009 92 R CA 0.925 57.046 56.100 0.034 0.000 1.063 92 R CB 0.404 30.729 30.300 0.043 0.000 0.945 92 R HN 0.724 nan 8.270 nan 0.000 0.414 93 D N 2.493 122.872 120.400 -0.034 0.000 2.725 93 D HA 0.158 4.796 4.640 -0.003 0.000 0.292 93 D C -0.997 175.239 176.300 -0.105 0.000 1.288 93 D CA -0.617 53.337 54.000 -0.077 0.000 0.784 93 D CB 0.850 41.606 40.800 -0.074 0.000 1.308 93 D HN 0.396 nan 8.370 nan 0.000 0.429 94 L N 1.012 122.156 121.223 -0.132 0.000 2.578 94 L HA 0.122 4.460 4.340 -0.003 0.000 0.279 94 L C 0.892 177.678 176.870 -0.141 0.000 1.227 94 L CA -0.252 54.499 54.840 -0.148 0.000 0.900 94 L CB 0.103 42.063 42.059 -0.165 0.000 1.144 94 L HN 0.250 nan 8.230 nan 0.000 0.496 95 V N 1.667 121.448 119.914 -0.221 0.000 3.051 95 V HA 0.146 4.264 4.120 -0.003 0.000 0.306 95 V C -1.701 174.358 176.094 -0.059 0.000 1.083 95 V CA -1.192 60.919 62.300 -0.314 0.000 1.104 95 V CB 0.402 31.725 31.823 -0.834 0.000 1.027 95 V HN 0.596 nan 8.190 nan 0.000 0.483 96 P HA -0.106 nan 4.420 nan 0.000 0.216 96 P C 1.795 179.292 177.300 0.329 0.000 1.150 96 P CA 2.234 65.513 63.100 0.299 0.000 0.837 96 P CB -0.198 31.585 31.700 0.138 0.000 0.786 97 T N -2.500 112.235 114.554 0.302 0.000 2.746 97 T HA -0.155 4.193 4.350 -0.003 0.000 0.267 97 T C 2.021 176.807 174.700 0.144 0.000 1.039 97 T CA 1.792 64.066 62.100 0.291 0.000 1.142 97 T CB -1.366 67.729 68.868 0.380 0.000 0.866 97 T HN 0.213 nan 8.240 nan 0.000 0.444 98 S N 1.331 117.017 115.700 -0.024 0.000 2.371 98 S HA -0.132 4.336 4.470 -0.003 0.000 0.224 98 S C 2.311 176.730 174.600 -0.302 0.000 1.029 98 S CA 0.901 58.851 58.200 -0.416 0.000 0.978 98 S CB -0.713 62.140 63.200 -0.579 0.000 0.833 98 S HN 0.590 nan 8.310 nan 0.000 0.466 99 Q N 1.031 120.727 119.800 -0.174 0.000 2.112 99 Q HA -0.213 4.126 4.340 -0.003 0.000 0.206 99 Q C 2.095 177.963 176.000 -0.220 0.000 0.987 99 Q CA 1.836 57.534 55.803 -0.174 0.000 0.858 99 Q CB -0.117 28.564 28.738 -0.095 0.000 0.905 99 Q HN 0.522 nan 8.270 nan 0.000 0.420 100 K N -0.438 119.812 120.400 -0.250 0.000 2.098 100 K HA 0.008 4.326 4.320 -0.003 0.000 0.203 100 K C 1.814 178.278 176.600 -0.226 0.000 1.051 100 K CA 0.704 56.745 56.287 -0.410 0.000 0.957 100 K CB -0.000 31.888 32.500 -1.019 0.000 0.738 100 K HN 0.167 nan 8.250 nan 0.000 0.447 101 L N 1.232 122.425 121.223 -0.049 0.000 2.270 101 L HA -0.011 4.327 4.340 -0.003 0.000 0.210 101 L C 1.930 178.928 176.870 0.214 0.000 1.104 101 L CA 1.903 56.877 54.840 0.224 0.000 0.804 101 L CB -1.355 40.919 42.059 0.359 0.000 0.937 101 L HN 0.430 nan 8.230 nan 0.000 0.450 102 T N -3.315 111.241 114.554 0.003 0.000 3.007 102 T HA -0.120 4.229 4.350 -0.003 0.000 0.270 102 T C 1.989 176.650 174.700 -0.065 0.000 1.107 102 T CA 1.031 63.134 62.100 0.005 0.000 1.118 102 T CB -0.414 68.371 68.868 -0.138 0.000 0.889 102 T HN 0.374 nan 8.240 nan 0.000 0.506 103 S N 0.563 116.132 115.700 -0.218 0.000 2.469 103 S HA -0.121 4.347 4.470 -0.003 0.000 0.238 103 S C 1.466 175.806 174.600 -0.434 0.000 0.998 103 S CA 0.341 58.318 58.200 -0.371 0.000 0.957 103 S CB -0.950 61.937 63.200 -0.521 0.000 0.764 103 S HN 0.655 nan 8.310 nan 0.000 0.514 104 Y N 1.443 121.707 120.300 -0.059 0.000 2.546 104 Y HA 0.333 4.881 4.550 -0.003 0.000 0.287 104 Y C 0.895 176.775 175.900 -0.033 0.000 1.158 104 Y CA -0.412 57.654 58.100 -0.056 0.000 1.307 104 Y CB -0.249 38.167 38.460 -0.072 0.000 1.036 104 Y HN 0.267 nan 8.280 nan 0.000 0.532 105 D N 0.270 120.730 120.400 0.100 0.000 2.317 105 D HA 0.056 4.694 4.640 -0.003 0.000 0.252 105 D C 0.761 177.109 176.300 0.080 0.000 1.174 105 D CA 0.019 54.105 54.000 0.143 0.000 0.866 105 D CB 1.124 42.056 40.800 0.221 0.000 1.127 105 D HN -0.017 nan 8.370 nan 0.000 0.467 106 L N 3.763 125.028 121.223 0.069 0.000 2.376 106 L HA 0.013 4.351 4.340 -0.003 0.000 0.219 106 L C 1.333 178.015 176.870 -0.312 0.000 1.133 106 L CA 0.937 55.700 54.840 -0.128 0.000 0.816 106 L CB -0.721 41.228 42.059 -0.183 0.000 0.933 106 L HN 0.472 nan 8.230 nan 0.000 0.449 107 F N -1.255 118.726 119.950 0.051 0.000 2.664 107 F HA 0.143 4.668 4.527 -0.003 0.000 0.303 107 F C 1.314 177.122 175.800 0.013 0.000 1.092 107 F CA -0.119 57.901 58.000 0.034 0.000 1.305 107 F CB -0.174 38.869 39.000 0.072 0.000 1.054 107 F HN -0.071 nan 8.300 nan 0.000 0.565 108 S N 0.402 116.172 115.700 0.116 0.000 3.698 108 S HA -0.175 4.294 4.470 -0.003 0.000 0.338 108 S C 0.972 175.607 174.600 0.060 0.000 1.089 108 S CA 0.384 58.606 58.200 0.037 0.000 0.991 108 S CB -2.051 61.134 63.200 -0.025 0.000 0.909 108 S HN 1.158 nan 8.310 nan 0.000 0.485 109 A N -1.923 120.974 122.820 0.129 0.000 2.826 109 A HA -0.100 4.219 4.320 -0.003 0.000 0.274 109 A C 0.682 178.308 177.584 0.070 0.000 1.443 109 A CA 1.988 54.094 52.037 0.115 0.000 0.833 109 A CB -1.965 17.067 19.000 0.053 0.000 1.023 109 A HN 1.598 nan 8.150 nan 0.000 0.600 110 T N -2.496 112.108 114.554 0.084 0.000 2.816 110 T HA 0.774 5.122 4.350 -0.003 0.000 0.299 110 T C 0.496 175.235 174.700 0.065 0.000 1.230 110 T CA 1.389 63.518 62.100 0.049 0.000 1.007 110 T CB 1.209 70.085 68.868 0.014 0.000 1.289 110 T HN 2.625 nan 8.240 nan 0.000 0.508 111 G N 0.951 109.778 108.800 0.045 0.000 2.725 111 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.220 111 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.220 111 G C 0.805 175.720 174.900 0.025 0.000 1.357 111 G CA 0.072 45.205 45.100 0.055 0.000 0.866 111 G HN 1.528 nan 8.290 nan 0.000 0.548 112 I N -1.887 118.695 120.570 0.020 0.000 2.676 112 I HA 0.277 4.445 4.170 -0.003 0.000 0.259 112 I C 2.207 178.257 176.117 -0.111 0.000 1.194 112 I CA 1.742 63.030 61.300 -0.019 0.000 1.473 112 I CB -0.461 37.552 38.000 0.022 0.000 1.096 112 I HN 0.724 nan 8.210 nan 0.000 0.443 113 G N 2.216 110.860 108.800 -0.259 0.000 2.650 113 G HA2 0.128 4.086 3.960 -0.003 0.000 0.214 113 G HA3 0.128 4.086 3.960 -0.003 0.000 0.214 113 G C -1.767 172.947 174.900 -0.309 0.000 1.136 113 G CA -0.000 44.735 45.100 -0.608 0.000 0.789 113 G HN 0.383 nan 8.290 nan 0.000 0.536 114 P HA 0.245 nan 4.420 nan 0.000 0.280 114 P C -0.657 176.811 177.300 0.280 0.000 1.272 114 P CA -1.085 62.136 63.100 0.202 0.000 0.819 114 P CB 1.168 32.985 31.700 0.196 0.000 1.122 115 F N 1.443 121.529 119.950 0.226 0.000 2.608 115 F HA 0.061 4.587 4.527 -0.003 0.000 0.380 115 F C 1.340 177.297 175.800 0.262 0.000 1.083 115 F CA 0.450 58.625 58.000 0.292 0.000 1.266 115 F CB 0.143 39.319 39.000 0.293 0.000 1.076 115 F HN 0.162 nan 8.300 nan 0.000 0.574 116 M N 5.047 124.470 119.600 -0.295 0.000 2.383 116 M HA 0.157 4.635 4.480 -0.003 0.000 0.247 116 M C 2.016 177.986 176.300 -0.550 0.000 1.117 116 M CA 0.456 55.480 55.300 -0.461 0.000 0.995 116 M CB 0.013 32.178 32.600 -0.725 0.000 1.480 116 M HN 0.857 nan 8.290 nan 0.000 0.485 117 G N 1.077 109.255 108.800 -1.037 0.000 2.469 117 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.220 117 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.220 117 G C 0.428 175.260 174.900 -0.113 0.000 1.136 117 G CA 0.478 45.291 45.100 -0.478 0.000 0.759 117 G HN 0.374 nan 8.290 nan 0.000 0.562 118 F N 2.213 122.153 119.950 -0.017 0.000 2.619 118 F HA 0.405 4.931 4.527 -0.003 0.000 0.350 118 F C 1.056 176.780 175.800 -0.126 0.000 1.259 118 F CA -0.287 57.729 58.000 0.027 0.000 1.204 118 F CB 0.063 39.104 39.000 0.069 0.000 1.556 118 F HN 0.161 nan 8.300 nan 0.000 0.650 119 R N 0.046 120.462 120.500 -0.140 0.000 2.764 119 R HA 0.419 4.758 4.340 -0.003 0.000 0.270 119 R C -1.128 174.961 176.300 -0.352 0.000 1.014 119 R CA -1.107 54.754 56.100 -0.400 0.000 0.904 119 R CB 0.809 30.648 30.300 -0.768 0.000 1.236 119 R HN 0.071 nan 8.270 nan 0.000 0.466 120 N N 1.252 119.791 118.700 -0.269 0.000 2.739 120 N HA 0.070 4.808 4.740 -0.003 0.000 0.266 120 N C -0.355 175.025 175.510 -0.216 0.000 1.168 120 N CA -0.526 52.475 53.050 -0.081 0.000 1.055 120 N CB -0.274 38.176 38.487 -0.062 0.000 1.393 120 N HN 0.638 nan 8.380 nan 0.000 0.514 121 W N 2.026 123.311 121.300 -0.026 0.000 2.392 121 W HA -0.023 4.635 4.660 -0.003 0.000 0.279 121 W C 1.722 178.048 176.519 -0.321 0.000 1.225 121 W CA 0.645 57.917 57.345 -0.121 0.000 1.233 121 W CB 0.223 29.700 29.460 0.028 0.000 1.122 121 W HN 0.585 nan 8.180 nan 0.000 0.561 122 A N -0.508 121.980 122.820 -0.555 0.000 2.470 122 A HA 0.598 4.916 4.320 -0.003 0.000 0.251 122 A C 1.303 178.614 177.584 -0.455 0.000 1.245 122 A CA 0.257 51.893 52.037 -0.669 0.000 0.932 122 A CB -0.583 17.597 19.000 -1.367 0.000 1.037 122 A HN 0.452 nan 8.150 nan 0.000 0.522 123 A N -0.744 121.878 122.820 -0.330 0.000 2.745 123 A HA 0.013 4.331 4.320 -0.003 0.000 0.296 123 A C 1.130 178.611 177.584 -0.172 0.000 1.500 123 A CA 0.819 52.737 52.037 -0.199 0.000 0.766 123 A CB -2.064 16.855 19.000 -0.135 0.000 1.030 123 A HN 1.941 nan 8.150 nan 0.000 0.489 124 G N -1.400 107.278 108.800 -0.203 0.000 2.559 124 G HA2 0.309 4.267 3.960 -0.003 0.000 0.235 124 G HA3 0.309 4.267 3.960 -0.003 0.000 0.235 124 G C 0.519 175.432 174.900 0.023 0.000 1.266 124 G CA 0.283 45.379 45.100 -0.008 0.000 0.847 124 G HN 0.751 nan 8.290 nan 0.000 0.583 125 Q N 0.627 120.453 119.800 0.043 0.000 2.319 125 Q HA 0.172 4.510 4.340 -0.003 0.000 0.202 125 Q C 1.534 177.558 176.000 0.040 0.000 0.896 125 Q CA -0.025 55.794 55.803 0.028 0.000 0.942 125 Q CB 0.742 29.493 28.738 0.021 0.000 1.083 125 Q HN 0.611 nan 8.270 nan 0.000 0.510 126 G N -0.136 108.704 108.800 0.066 0.000 2.634 126 G HA2 0.273 4.232 3.960 -0.003 0.000 0.255 126 G HA3 0.273 4.232 3.960 -0.003 0.000 0.255 126 G C 0.679 175.607 174.900 0.046 0.000 1.205 126 G CA 0.125 45.262 45.100 0.062 0.000 0.884 126 G HN 0.231 nan 8.290 nan 0.000 0.549 127 A N -0.571 122.272 122.820 0.038 0.000 2.014 127 A HA 0.117 4.436 4.320 -0.003 0.000 0.218 127 A C 1.073 178.672 177.584 0.025 0.000 1.163 127 A CA 1.319 53.372 52.037 0.025 0.000 0.652 127 A CB 0.156 19.169 19.000 0.022 0.000 0.808 127 A HN 0.505 nan 8.150 nan 0.000 0.449 128 D N -0.432 119.991 120.400 0.039 0.000 2.945 128 D HA 0.117 4.755 4.640 -0.003 0.000 0.369 128 D C -0.870 175.474 176.300 0.074 0.000 1.294 128 D CA -0.206 53.817 54.000 0.038 0.000 0.778 128 D CB 0.402 41.212 40.800 0.017 0.000 1.188 128 D HN 0.122 nan 8.370 nan 0.000 0.479 129 D N 0.340 120.799 120.400 0.099 0.000 2.336 129 D HA -0.038 4.601 4.640 -0.003 0.000 0.229 129 D C 1.584 177.999 176.300 0.191 0.000 1.061 129 D CA 0.244 54.352 54.000 0.180 0.000 0.875 129 D CB 0.002 40.956 40.800 0.257 0.000 0.904 129 D HN 0.546 nan 8.370 nan 0.000 0.525 130 N N -0.807 117.958 118.700 0.109 0.000 2.398 130 N HA -0.009 4.730 4.740 -0.003 0.000 0.188 130 N C 1.324 176.953 175.510 0.197 0.000 1.122 130 N CA 0.481 53.595 53.050 0.106 0.000 0.866 130 N CB 0.324 38.830 38.487 0.032 0.000 0.970 130 N HN -0.024 nan 8.380 nan 0.000 0.462 131 G N 1.170 110.076 108.800 0.177 0.000 2.153 131 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.252 131 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.252 131 G C 0.574 175.578 174.900 0.174 0.000 0.994 131 G CA 0.594 45.834 45.100 0.234 0.000 0.698 131 G HN 0.452 nan 8.290 nan 0.000 0.521 132 I N -1.067 119.529 120.570 0.044 0.000 2.512 132 I HA 0.248 4.416 4.170 -0.003 0.000 0.247 132 I C 1.805 177.842 176.117 -0.134 0.000 1.094 132 I CA 0.664 61.904 61.300 -0.099 0.000 1.427 132 I CB 0.003 37.945 38.000 -0.097 0.000 1.149 132 I HN 0.086 nan 8.210 nan 0.000 0.438 133 R N 0.260 120.700 120.500 -0.100 0.000 2.919 133 R HA 0.796 5.134 4.340 -0.003 0.000 0.260 133 R C -1.192 175.036 176.300 -0.121 0.000 1.067 133 R CA -0.719 55.310 56.100 -0.119 0.000 1.003 133 R CB 2.121 32.374 30.300 -0.077 0.000 1.192 133 R HN 0.133 nan 8.270 nan 0.000 0.488 134 A N 1.064 123.806 122.820 -0.130 0.000 2.486 134 A HA 0.424 4.742 4.320 -0.003 0.000 0.300 134 A C -1.114 176.449 177.584 -0.034 0.000 1.048 134 A CA -0.859 51.122 52.037 -0.093 0.000 0.696 134 A CB 1.156 20.054 19.000 -0.170 0.000 1.278 134 A HN 0.859 nan 8.150 nan 0.000 0.405 135 N N 1.840 120.542 118.700 0.004 0.000 2.444 135 N HA 0.222 4.960 4.740 -0.003 0.000 0.255 135 N C -0.284 175.270 175.510 0.073 0.000 1.255 135 N CA -0.131 52.943 53.050 0.040 0.000 0.933 135 N CB 0.179 38.695 38.487 0.048 0.000 1.143 135 N HN 0.656 nan 8.380 nan 0.000 0.453 136 N N -0.215 118.551 118.700 0.111 0.000 2.754 136 N HA -0.187 4.551 4.740 -0.003 0.000 0.248 136 N C -1.332 174.333 175.510 0.259 0.000 1.093 136 N CA 0.470 53.642 53.050 0.202 0.000 0.699 136 N CB -1.221 37.413 38.487 0.247 0.000 1.016 136 N HN 0.365 nan 8.380 nan 0.000 0.552 137 L N 0.640 121.958 121.223 0.158 0.000 2.307 137 L HA 0.600 4.938 4.340 -0.003 0.000 0.282 137 L C -0.009 176.964 176.870 0.172 0.000 1.051 137 L CA -0.376 54.536 54.840 0.120 0.000 0.804 137 L CB 0.974 43.047 42.059 0.023 0.000 1.197 137 L HN 0.144 nan 8.230 nan 0.000 0.431 138 I N 4.031 124.714 120.570 0.188 0.000 2.406 138 I HA 0.444 4.612 4.170 -0.003 0.000 0.290 138 I C -0.402 175.812 176.117 0.162 0.000 0.999 138 I CA -0.267 61.149 61.300 0.193 0.000 1.124 138 I CB 1.769 39.905 38.000 0.227 0.000 1.289 138 I HN 0.586 nan 8.210 nan 0.000 0.441 139 S N 4.648 120.440 115.700 0.152 0.000 2.568 139 S HA 0.586 5.054 4.470 -0.003 0.000 0.293 139 S C -1.493 173.195 174.600 0.146 0.000 1.089 139 S CA -0.574 57.679 58.200 0.087 0.000 0.945 139 S CB 2.223 65.433 63.200 0.017 0.000 1.077 139 S HN 0.470 nan 8.310 nan 0.000 0.485 140 Y N 1.792 122.027 120.300 -0.109 0.000 2.373 140 Y HA 0.613 5.161 4.550 -0.002 0.000 0.336 140 Y C -2.179 173.588 175.900 -0.223 0.000 0.979 140 Y CA -1.348 56.750 58.100 -0.003 0.000 1.080 140 Y CB 0.727 39.252 38.460 0.107 0.000 1.190 140 Y HN 0.667 nan 8.280 nan 0.000 0.446 141 Y N 3.976 123.971 120.300 -0.509 0.000 2.328 141 Y HA 0.402 4.950 4.550 -0.003 0.000 0.336 141 Y C 0.675 176.143 175.900 -0.719 0.000 0.960 141 Y CA -0.885 56.893 58.100 -0.536 0.000 1.134 141 Y CB 1.784 40.103 38.460 -0.235 0.000 1.166 141 Y HN 0.711 nan 8.280 nan 0.000 0.464 142 T N 1.124 115.386 114.554 -0.487 0.000 2.813 142 T HA 0.412 4.761 4.350 -0.003 0.000 0.297 142 T C -2.370 172.241 174.700 -0.149 0.000 1.036 142 T CA -1.672 60.299 62.100 -0.215 0.000 1.044 142 T CB 0.815 69.689 68.868 0.010 0.000 0.993 142 T HN 0.257 nan 8.240 nan 0.000 0.535 143 P HA 0.193 nan 4.420 nan 0.000 0.271 143 P C -0.443 176.568 177.300 -0.481 0.000 1.244 143 P CA -0.580 62.249 63.100 -0.453 0.000 0.793 143 P CB 0.312 31.505 31.700 -0.845 0.000 0.984 144 N N 1.147 119.563 118.700 -0.473 0.000 2.414 144 N HA 0.191 4.929 4.740 -0.003 0.000 0.256 144 N C -1.622 173.656 175.510 -0.388 0.000 1.029 144 N CA -0.127 52.740 53.050 -0.306 0.000 0.948 144 N CB -0.378 37.975 38.487 -0.222 0.000 1.102 144 N HN 0.108 nan 8.380 nan 0.000 0.496 145 F N 1.418 121.415 119.950 0.079 0.000 2.403 145 F HA 0.377 4.902 4.527 -0.003 0.000 0.355 145 F C 1.367 177.266 175.800 0.164 0.000 1.119 145 F CA -0.854 57.210 58.000 0.108 0.000 1.007 145 F CB 1.506 40.585 39.000 0.131 0.000 1.194 145 F HN 0.622 nan 8.300 nan 0.000 0.443 146 G N 1.778 110.741 108.800 0.271 0.000 2.225 146 G HA2 0.036 3.995 3.960 -0.003 0.000 0.267 146 G HA3 0.036 3.995 3.960 -0.003 0.000 0.267 146 G C 1.154 176.095 174.900 0.068 0.000 1.024 146 G CA 0.591 45.823 45.100 0.220 0.000 0.784 146 G HN 1.789 nan 8.290 nan 0.000 0.507 147 G N -2.043 106.657 108.800 -0.166 0.000 2.284 147 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.230 147 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.230 147 G C 0.397 174.954 174.900 -0.571 0.000 1.021 147 G CA 0.319 45.019 45.100 -0.667 0.000 0.619 147 G HN 1.168 nan 8.290 nan 0.000 0.510 148 F N 2.533 122.515 119.950 0.053 0.000 2.412 148 F HA 0.555 5.080 4.527 -0.003 0.000 0.348 148 F C 0.760 176.608 175.800 0.080 0.000 1.102 148 F CA 0.168 58.253 58.000 0.143 0.000 1.196 148 F CB 1.134 40.266 39.000 0.221 0.000 1.144 148 F HN 0.593 nan 8.300 nan 0.000 0.541 149 N N 0.936 119.787 118.700 0.252 0.000 2.598 149 N HA 0.833 5.571 4.740 -0.003 0.000 0.263 149 N C -1.856 173.725 175.510 0.119 0.000 1.254 149 N CA -1.089 52.043 53.050 0.137 0.000 0.863 149 N CB 1.943 40.463 38.487 0.056 0.000 1.586 149 N HN 0.714 nan 8.380 nan 0.000 0.491 150 A N -0.118 122.656 122.820 -0.077 0.000 2.594 150 A HA 0.962 5.281 4.320 -0.003 0.000 0.291 150 A C -0.902 176.104 177.584 -0.964 0.000 1.105 150 A CA -0.366 51.351 52.037 -0.534 0.000 0.694 150 A CB 1.481 20.264 19.000 -0.363 0.000 1.291 150 A HN 1.096 nan 8.150 nan 0.000 0.410 151 G N -0.567 107.116 108.800 -1.862 0.000 2.706 151 G HA2 0.717 4.675 3.960 -0.003 0.000 0.297 151 G HA3 0.717 4.675 3.960 -0.003 0.000 0.297 151 G C -1.616 172.363 174.900 -1.535 0.000 1.403 151 G CA -0.450 43.719 45.100 -1.552 0.000 0.954 151 G HN 0.594 nan 8.290 nan 0.000 0.500 152 F N -0.020 119.637 119.950 -0.488 0.000 2.591 152 F HA 0.778 5.303 4.527 -0.002 0.000 0.309 152 F C 0.482 176.227 175.800 -0.092 0.000 1.098 152 F CA -0.726 57.166 58.000 -0.180 0.000 0.937 152 F CB 2.969 41.934 39.000 -0.059 0.000 1.250 152 F HN 0.783 nan 8.300 nan 0.000 0.447 153 G N 0.866 109.821 108.800 0.257 0.000 2.667 153 G HA2 0.555 4.513 3.960 -0.003 0.000 0.298 153 G HA3 0.555 4.513 3.960 -0.003 0.000 0.298 153 G C -2.759 172.358 174.900 0.361 0.000 1.377 153 G CA -0.816 44.455 45.100 0.284 0.000 0.964 153 G HN 0.572 nan 8.290 nan 0.000 0.493 154 Y N 0.966 121.346 120.300 0.135 0.000 2.386 154 Y HA 0.659 5.208 4.550 -0.002 0.000 0.334 154 Y C -0.328 175.543 175.900 -0.048 0.000 1.002 154 Y CA -0.796 57.307 58.100 0.004 0.000 1.068 154 Y CB 2.067 40.415 38.460 -0.188 0.000 1.203 154 Y HN 0.841 nan 8.280 nan 0.000 0.443 155 A N 6.080 128.604 122.820 -0.493 0.000 2.318 155 A HA 0.658 4.976 4.320 -0.003 0.000 0.317 155 A C -1.616 175.683 177.584 -0.476 0.000 1.159 155 A CA -0.552 51.324 52.037 -0.269 0.000 0.799 155 A CB 0.245 19.207 19.000 -0.064 0.000 1.194 155 A HN 0.654 nan 8.150 nan 0.000 0.479 156 F N 2.018 121.963 119.950 -0.009 0.000 2.484 156 F HA 0.126 4.651 4.527 -0.003 0.000 0.360 156 F C 1.760 177.575 175.800 0.026 0.000 1.101 156 F CA 0.224 58.278 58.000 0.089 0.000 1.251 156 F CB 0.915 40.019 39.000 0.174 0.000 1.132 156 F HN 0.800 nan 8.300 nan 0.000 0.570 157 D N 1.293 121.813 120.400 0.199 0.000 2.194 157 D HA -0.152 4.486 4.640 -0.003 0.000 0.204 157 D C 0.206 176.588 176.300 0.136 0.000 0.964 157 D CA 0.825 54.902 54.000 0.128 0.000 0.846 157 D CB -0.249 40.605 40.800 0.090 0.000 0.962 157 D HN 0.805 nan 8.370 nan 0.000 0.490 158 E N 0.529 120.834 120.200 0.174 0.000 2.722 158 E HA -0.269 4.079 4.350 -0.003 0.000 0.265 158 E C -0.021 176.625 176.600 0.078 0.000 1.081 158 E CA 0.739 57.206 56.400 0.112 0.000 0.781 158 E CB -1.516 28.232 29.700 0.081 0.000 1.372 158 E HN 0.428 nan 8.360 nan 0.000 0.423 159 K N -0.077 120.373 120.400 0.084 0.000 3.160 159 K HA -0.283 4.035 4.320 -0.003 0.000 0.280 159 K C 0.139 176.769 176.600 0.050 0.000 1.154 159 K CA 1.131 57.455 56.287 0.062 0.000 0.822 159 K CB -0.737 31.794 32.500 0.051 0.000 1.239 159 K HN 0.512 nan 8.250 nan 0.000 0.489 160 Q N 1.125 120.957 119.800 0.054 0.000 2.263 160 Q HA 0.002 4.340 4.340 -0.003 0.000 0.289 160 Q C -0.956 175.068 176.000 0.040 0.000 1.061 160 Q CA 0.849 56.679 55.803 0.044 0.000 0.927 160 Q CB 0.597 29.362 28.738 0.046 0.000 1.154 160 Q HN 0.178 nan 8.270 nan 0.000 0.378 161 T N 5.933 120.507 114.554 0.033 0.000 2.812 161 T HA 0.569 4.917 4.350 -0.003 0.000 0.282 161 T C -0.546 174.170 174.700 0.027 0.000 0.990 161 T CA -0.459 61.660 62.100 0.030 0.000 0.960 161 T CB 0.523 69.407 68.868 0.027 0.000 0.948 161 T HN 0.513 nan 8.240 nan 0.000 0.438 162 I N 2.891 123.477 120.570 0.028 0.000 2.468 162 I HA 0.497 4.665 4.170 -0.003 0.000 0.284 162 I C 1.065 177.196 176.117 0.024 0.000 1.038 162 I CA -0.539 60.775 61.300 0.024 0.000 1.083 162 I CB 1.397 39.413 38.000 0.026 0.000 1.223 162 I HN 0.887 nan 8.210 nan 0.000 0.443 163 G N 4.905 113.716 108.800 0.019 0.000 2.622 163 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.307 163 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.307 163 G C 0.872 175.784 174.900 0.020 0.000 1.226 163 G CA 0.894 46.005 45.100 0.018 0.000 0.997 163 G HN 0.743 nan 8.290 nan 0.000 0.551 164 T N -0.883 113.684 114.554 0.021 0.000 3.129 164 T HA 0.599 4.947 4.350 -0.003 0.000 0.251 164 T C 0.931 175.647 174.700 0.026 0.000 1.117 164 T CA 1.411 63.524 62.100 0.022 0.000 1.034 164 T CB 0.093 68.974 68.868 0.021 0.000 0.968 164 T HN 1.908 nan 8.240 nan 0.000 0.526 165 A N 2.703 125.541 122.820 0.030 0.000 2.269 165 A HA 0.523 4.841 4.320 -0.003 0.000 0.302 165 A C 0.597 178.202 177.584 0.034 0.000 1.266 165 A CA -0.648 51.409 52.037 0.034 0.000 0.894 165 A CB 0.370 19.394 19.000 0.040 0.000 1.147 165 A HN 0.453 nan 8.150 nan 0.000 0.537 166 D N 1.062 121.483 120.400 0.035 0.000 2.462 166 D HA 0.032 4.670 4.640 -0.003 0.000 0.221 166 D C 0.393 176.720 176.300 0.045 0.000 1.173 166 D CA 0.568 54.590 54.000 0.037 0.000 0.831 166 D CB -0.194 40.627 40.800 0.034 0.000 1.001 166 D HN 0.349 nan 8.370 nan 0.000 0.499 167 S N -0.900 114.828 115.700 0.046 0.000 2.941 167 S HA 0.257 4.726 4.470 -0.003 0.000 0.248 167 S C 0.033 174.660 174.600 0.045 0.000 0.962 167 S CA -0.579 57.652 58.200 0.052 0.000 1.092 167 S CB -0.219 63.012 63.200 0.053 0.000 1.113 167 S HN -0.024 nan 8.310 nan 0.000 0.512 168 V N 2.142 122.084 119.914 0.046 0.000 2.617 168 V HA 0.457 4.575 4.120 -0.003 0.000 0.304 168 V C 1.665 177.786 176.094 0.045 0.000 1.040 168 V CA 1.545 63.872 62.300 0.046 0.000 1.149 168 V CB 0.034 31.884 31.823 0.046 0.000 0.914 168 V HN 1.068 nan 8.190 nan 0.000 0.487 169 G N 3.790 112.616 108.800 0.042 0.000 2.194 169 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.236 169 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.236 169 G C 0.503 175.415 174.900 0.019 0.000 0.987 169 G CA 0.231 45.356 45.100 0.041 0.000 0.635 169 G HN 0.761 nan 8.290 nan 0.000 0.520 170 R N -0.000 120.494 120.500 -0.010 0.000 2.585 170 R HA 0.410 4.748 4.340 -0.003 0.000 0.275 170 R C -0.600 175.649 176.300 -0.085 0.000 1.018 170 R CA -0.030 56.007 56.100 -0.105 0.000 1.072 170 R CB 0.075 30.312 30.300 -0.104 0.000 0.953 170 R HN 0.419 nan 8.270 nan 0.000 0.419 171 Y N 4.844 124.941 120.300 -0.338 0.000 2.406 171 Y HA 0.488 5.037 4.550 -0.003 0.000 0.340 171 Y C -1.447 174.247 175.900 -0.345 0.000 0.975 171 Y CA -1.284 56.664 58.100 -0.254 0.000 1.056 171 Y CB 1.234 39.593 38.460 -0.167 0.000 1.210 171 Y HN 0.595 nan 8.280 nan 0.000 0.448 172 I N 5.414 125.518 120.570 -0.776 0.000 2.534 172 I HA 0.898 5.066 4.170 -0.003 0.000 0.288 172 I C -0.772 174.872 176.117 -0.788 0.000 1.077 172 I CA -0.224 60.752 61.300 -0.540 0.000 1.051 172 I CB 1.688 39.581 38.000 -0.178 0.000 1.234 172 I HN 0.777 nan 8.210 nan 0.000 0.425 173 G N 3.671 112.158 108.800 -0.522 0.000 2.451 173 G HA2 0.737 4.696 3.960 -0.003 0.000 0.292 173 G HA3 0.737 4.696 3.960 -0.003 0.000 0.292 173 G C -1.171 173.770 174.900 0.068 0.000 1.427 173 G CA -0.128 44.797 45.100 -0.292 0.000 0.792 173 G HN 1.164 nan 8.290 nan 0.000 0.498 174 G N -1.657 107.191 108.800 0.080 0.000 2.430 174 G HA2 0.798 4.757 3.960 -0.003 0.000 0.300 174 G HA3 0.798 4.757 3.960 -0.003 0.000 0.300 174 G C -1.688 173.207 174.900 -0.008 0.000 1.330 174 G CA 0.228 45.294 45.100 -0.058 0.000 0.813 174 G HN 2.021 nan 8.290 nan 0.000 0.487 175 Y N -1.525 118.631 120.300 -0.240 0.000 2.597 175 Y HA 0.807 5.355 4.550 -0.003 0.000 0.340 175 Y C -0.487 175.309 175.900 -0.173 0.000 1.097 175 Y CA -1.510 56.517 58.100 -0.123 0.000 1.037 175 Y CB 1.573 40.012 38.460 -0.036 0.000 1.305 175 Y HN 1.114 nan 8.280 nan 0.000 0.463 176 V N -0.200 119.813 119.914 0.164 0.000 2.715 176 V HA 1.080 5.198 4.120 -0.003 0.000 0.310 176 V C -0.460 175.834 176.094 0.334 0.000 1.054 176 V CA -0.446 61.966 62.300 0.188 0.000 0.928 176 V CB 0.866 32.782 31.823 0.155 0.000 1.007 176 V HN 1.651 nan 8.190 nan 0.000 0.437 177 A N 2.927 125.954 122.820 0.345 0.000 2.609 177 A HA 0.832 5.150 4.320 -0.003 0.000 0.291 177 A C -1.974 175.773 177.584 0.272 0.000 1.096 177 A CA -0.665 51.547 52.037 0.292 0.000 0.684 177 A CB 1.840 20.989 19.000 0.248 0.000 1.282 177 A HN 1.636 nan 8.150 nan 0.000 0.412 178 Y N 1.054 121.376 120.300 0.036 0.000 2.361 178 Y HA 0.592 5.140 4.550 -0.003 0.000 0.337 178 Y C -1.348 174.484 175.900 -0.113 0.000 0.965 178 Y CA -0.590 57.408 58.100 -0.171 0.000 1.091 178 Y CB 1.751 40.046 38.460 -0.275 0.000 1.182 178 Y HN 0.632 nan 8.280 nan 0.000 0.450 179 D N 5.392 125.365 120.400 -0.711 0.000 2.602 179 D HA 0.097 4.735 4.640 -0.003 0.000 0.245 179 D C -0.548 175.374 176.300 -0.630 0.000 1.325 179 D CA -0.229 53.482 54.000 -0.481 0.000 0.952 179 D CB 1.447 42.080 40.800 -0.278 0.000 1.317 179 D HN 0.772 nan 8.370 nan 0.000 0.577 180 N N 1.811 120.213 118.700 -0.495 0.000 2.200 180 N HA 0.179 4.917 4.740 -0.003 0.000 0.224 180 N C 1.022 176.413 175.510 -0.199 0.000 1.179 180 N CA 0.319 53.163 53.050 -0.343 0.000 0.877 180 N CB 1.290 39.645 38.487 -0.220 0.000 1.072 180 N HN 0.642 nan 8.380 nan 0.000 0.519 181 G N 1.652 110.329 108.800 -0.205 0.000 3.405 181 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.246 181 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.246 181 G C -1.534 173.229 174.900 -0.229 0.000 1.852 181 G CA 0.168 45.155 45.100 -0.187 0.000 1.510 181 G HN 0.353 nan 8.290 nan 0.000 0.570 182 P HA 0.250 nan 4.420 nan 0.000 0.219 182 P C 0.695 177.641 177.300 -0.590 0.000 1.150 182 P CA 0.912 63.696 63.100 -0.527 0.000 0.814 182 P CB 0.181 31.503 31.700 -0.630 0.000 0.787 183 L N -0.552 120.533 121.223 -0.231 0.000 2.307 183 L HA 0.627 4.966 4.340 -0.003 0.000 0.284 183 L C -0.574 176.316 176.870 0.033 0.000 1.023 183 L CA -0.531 54.326 54.840 0.027 0.000 0.810 183 L CB 1.874 44.096 42.059 0.272 0.000 1.231 183 L HN -0.242 nan 8.230 nan 0.000 0.423 184 S N 3.725 119.484 115.700 0.098 0.000 2.575 184 S HA 0.952 5.420 4.470 -0.003 0.000 0.278 184 S C -1.290 173.454 174.600 0.240 0.000 1.139 184 S CA 0.043 58.327 58.200 0.140 0.000 0.954 184 S CB 1.262 64.519 63.200 0.094 0.000 1.054 184 S HN 1.135 nan 8.310 nan 0.000 0.483 185 A N 2.941 125.891 122.820 0.216 0.000 2.520 185 A HA 0.876 5.194 4.320 -0.003 0.000 0.298 185 A C -0.958 176.709 177.584 0.137 0.000 1.051 185 A CA -0.628 51.476 52.037 0.113 0.000 0.690 185 A CB 1.832 20.880 19.000 0.080 0.000 1.281 185 A HN 0.801 nan 8.150 nan 0.000 0.402 186 S N 0.248 115.972 115.700 0.041 0.000 2.541 186 S HA 0.674 5.142 4.470 -0.003 0.000 0.271 186 S C -1.507 173.120 174.600 0.045 0.000 1.133 186 S CA -0.467 57.789 58.200 0.095 0.000 0.876 186 S CB 1.637 64.907 63.200 0.116 0.000 1.105 186 S HN 1.294 nan 8.310 nan 0.000 0.470 187 L N 2.298 123.586 121.223 0.110 0.000 2.349 187 L HA 0.859 5.197 4.340 -0.003 0.000 0.278 187 L C -0.070 176.888 176.870 0.147 0.000 0.996 187 L CA 0.151 55.047 54.840 0.092 0.000 0.825 187 L CB 1.008 43.116 42.059 0.082 0.000 1.243 187 L HN 0.807 nan 8.230 nan 0.000 0.412 188 G N 5.500 114.380 108.800 0.134 0.000 2.416 188 G HA2 0.706 4.664 3.960 -0.003 0.000 0.329 188 G HA3 0.706 4.664 3.960 -0.003 0.000 0.329 188 G C -1.630 173.339 174.900 0.116 0.000 1.173 188 G CA -0.579 44.626 45.100 0.174 0.000 0.929 188 G HN 0.597 nan 8.290 nan 0.000 0.475 189 L N 0.827 122.113 121.223 0.105 0.000 2.436 189 L HA 0.801 5.139 4.340 -0.003 0.000 0.268 189 L C -0.088 176.793 176.870 0.018 0.000 0.974 189 L CA -0.859 54.011 54.840 0.050 0.000 0.826 189 L CB 2.332 44.410 42.059 0.031 0.000 1.291 189 L HN 0.757 nan 8.230 nan 0.000 0.406 190 A N 2.786 125.591 122.820 -0.024 0.000 2.594 190 A HA 0.744 5.062 4.320 -0.003 0.000 0.295 190 A C -1.664 175.823 177.584 -0.162 0.000 1.071 190 A CA -0.510 51.440 52.037 -0.145 0.000 0.685 190 A CB 2.387 21.377 19.000 -0.017 0.000 1.285 190 A HN 0.656 nan 8.150 nan 0.000 0.405 191 Q N 0.854 120.495 119.800 -0.265 0.000 2.323 191 Q HA 0.558 4.896 4.340 -0.003 0.000 0.271 191 Q C -1.301 174.576 176.000 -0.204 0.000 1.048 191 Q CA -0.379 55.310 55.803 -0.191 0.000 0.792 191 Q CB 1.675 30.326 28.738 -0.145 0.000 1.280 191 Q HN 0.790 nan 8.270 nan 0.000 0.441 192 Q N 2.052 121.783 119.800 -0.115 0.000 2.306 192 Q HA 0.472 4.810 4.340 -0.003 0.000 0.265 192 Q C -1.018 174.954 176.000 -0.046 0.000 1.022 192 Q CA -1.107 54.666 55.803 -0.049 0.000 0.853 192 Q CB 1.934 30.688 28.738 0.027 0.000 1.327 192 Q HN 0.296 nan 8.270 nan 0.000 0.449 193 K N 1.399 121.788 120.400 -0.018 0.000 2.172 193 K HA 0.510 4.828 4.320 -0.003 0.000 0.276 193 K C -0.286 176.338 176.600 0.040 0.000 1.013 193 K CA -0.065 56.227 56.287 0.007 0.000 0.913 193 K CB 1.860 34.366 32.500 0.009 0.000 1.055 193 K HN 0.645 nan 8.250 nan 0.000 0.461 194 T N -0.481 114.112 114.554 0.065 0.000 2.626 194 T HA 0.740 5.088 4.350 -0.003 0.000 0.299 194 T C -1.729 173.028 174.700 0.094 0.000 1.181 194 T CA -0.459 61.700 62.100 0.097 0.000 1.053 194 T CB 1.409 70.373 68.868 0.159 0.000 1.566 194 T HN 0.567 nan 8.240 nan 0.000 0.486 195 A N 0.543 123.422 122.820 0.098 0.000 2.515 195 A HA 0.793 5.112 4.320 -0.003 0.000 0.298 195 A C -1.667 175.958 177.584 0.069 0.000 1.059 195 A CA -0.493 51.589 52.037 0.075 0.000 0.698 195 A CB 1.861 20.890 19.000 0.048 0.000 1.289 195 A HN 0.718 nan 8.150 nan 0.000 0.404 196 V N 0.959 120.901 119.914 0.047 0.000 2.525 196 V HA 0.608 4.726 4.120 -0.003 0.000 0.299 196 V C 1.040 177.135 176.094 0.002 0.000 1.034 196 V CA 0.443 62.747 62.300 0.007 0.000 0.863 196 V CB 1.184 33.001 31.823 -0.010 0.000 0.999 196 V HN 2.245 nan 8.190 nan 0.000 0.423 197 G N 3.461 112.256 108.800 -0.010 0.000 2.283 197 G HA2 0.022 3.980 3.960 -0.003 0.000 0.280 197 G HA3 0.022 3.980 3.960 -0.003 0.000 0.280 197 G C 1.199 176.101 174.900 0.003 0.000 1.029 197 G CA 0.896 45.992 45.100 -0.006 0.000 0.840 197 G HN 2.421 nan 8.290 nan 0.000 0.505 198 G N -2.802 106.003 108.800 0.009 0.000 2.159 198 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.256 198 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.256 198 G C 0.140 175.051 174.900 0.019 0.000 0.977 198 G CA 0.673 45.781 45.100 0.014 0.000 0.652 198 G HN 1.357 nan 8.290 nan 0.000 0.531 199 L N 0.910 122.147 121.223 0.023 0.000 2.322 199 L HA 0.818 5.156 4.340 -0.003 0.000 0.281 199 L C 0.881 177.774 176.870 0.039 0.000 1.014 199 L CA -0.279 54.577 54.840 0.027 0.000 0.815 199 L CB 1.536 43.609 42.059 0.024 0.000 1.247 199 L HN 0.502 nan 8.230 nan 0.000 0.421 200 A N 2.481 125.324 122.820 0.038 0.000 2.540 200 A HA 0.512 4.830 4.320 -0.003 0.000 0.239 200 A C 0.048 177.665 177.584 0.056 0.000 1.061 200 A CA 0.423 52.487 52.037 0.045 0.000 0.758 200 A CB -0.250 18.771 19.000 0.036 0.000 0.991 200 A HN 0.692 nan 8.150 nan 0.000 0.502 201 T N 2.460 117.058 114.554 0.073 0.000 2.993 201 T HA 0.377 4.725 4.350 -0.003 0.000 0.312 201 T C -1.471 173.278 174.700 0.081 0.000 1.115 201 T CA -0.632 61.528 62.100 0.100 0.000 1.027 201 T CB 1.325 70.293 68.868 0.166 0.000 1.116 201 T HN 0.643 nan 8.240 nan 0.000 0.464 202 D N 2.031 122.459 120.400 0.048 0.000 2.210 202 D HA 0.269 4.908 4.640 -0.003 0.000 0.249 202 D C 0.143 176.394 176.300 -0.082 0.000 1.078 202 D CA -0.411 53.582 54.000 -0.012 0.000 0.875 202 D CB 1.256 42.041 40.800 -0.025 0.000 1.175 202 D HN 0.278 nan 8.370 nan 0.000 0.440 203 R N 2.309 122.689 120.500 -0.201 0.000 2.239 203 R HA 0.197 4.536 4.340 -0.003 0.000 0.332 203 R C -1.268 174.856 176.300 -0.292 0.000 0.988 203 R CA -0.586 55.222 56.100 -0.488 0.000 0.859 203 R CB 0.394 30.299 30.300 -0.658 0.000 1.148 203 R HN 0.279 nan 8.270 nan 0.000 0.482 204 D N 3.163 123.417 120.400 -0.242 0.000 2.217 204 D HA 0.212 4.850 4.640 -0.003 0.000 0.243 204 D C -0.771 175.452 176.300 -0.129 0.000 1.054 204 D CA -0.086 53.828 54.000 -0.144 0.000 0.838 204 D CB 2.017 42.760 40.800 -0.095 0.000 1.162 204 D HN 0.497 nan 8.370 nan 0.000 0.472 205 E N 2.044 122.194 120.200 -0.083 0.000 2.278 205 E HA 0.479 4.827 4.350 -0.003 0.000 0.272 205 E C -1.503 175.081 176.600 -0.026 0.000 0.890 205 E CA -0.643 55.722 56.400 -0.057 0.000 0.770 205 E CB 2.064 31.752 29.700 -0.021 0.000 1.212 205 E HN 0.412 nan 8.360 nan 0.000 0.415 206 I N 3.266 123.813 120.570 -0.038 0.000 2.465 206 I HA 0.485 4.654 4.170 -0.003 0.000 0.291 206 I C -1.444 174.656 176.117 -0.028 0.000 1.014 206 I CA -0.194 61.095 61.300 -0.018 0.000 1.093 206 I CB 1.933 39.917 38.000 -0.026 0.000 1.267 206 I HN 0.441 nan 8.210 nan 0.000 0.431 207 T N 7.840 122.398 114.554 0.006 0.000 2.921 207 T HA 0.501 4.849 4.350 -0.003 0.000 0.297 207 T C -1.165 173.531 174.700 -0.007 0.000 1.013 207 T CA -0.408 61.692 62.100 -0.000 0.000 0.990 207 T CB 1.693 70.604 68.868 0.072 0.000 1.023 207 T HN 0.419 nan 8.240 nan 0.000 0.447 208 L N 2.682 123.867 121.223 -0.063 0.000 2.356 208 L HA 0.882 5.220 4.340 -0.003 0.000 0.277 208 L C -0.143 176.596 176.870 -0.218 0.000 0.996 208 L CA 0.086 54.865 54.840 -0.102 0.000 0.822 208 L CB 1.418 43.430 42.059 -0.079 0.000 1.256 208 L HN 0.843 nan 8.230 nan 0.000 0.413 209 G N 3.101 111.667 108.800 -0.391 0.000 2.612 209 G HA2 0.885 4.844 3.960 -0.003 0.000 0.298 209 G HA3 0.885 4.844 3.960 -0.003 0.000 0.298 209 G C -1.920 172.369 174.900 -1.019 0.000 1.336 209 G CA -0.177 44.404 45.100 -0.865 0.000 0.953 209 G HN 0.979 nan 8.290 nan 0.000 0.482 210 A N 0.264 122.578 122.820 -0.843 0.000 2.594 210 A HA 0.953 5.271 4.320 -0.003 0.000 0.295 210 A C -0.314 177.257 177.584 -0.021 0.000 1.071 210 A CA -0.004 51.833 52.037 -0.333 0.000 0.685 210 A CB 1.692 20.616 19.000 -0.126 0.000 1.285 210 A HN 2.199 nan 8.150 nan 0.000 0.405 211 S N -0.073 115.738 115.700 0.186 0.000 2.570 211 S HA 0.756 5.224 4.470 -0.003 0.000 0.270 211 S C -1.438 173.244 174.600 0.137 0.000 1.149 211 S CA -0.604 57.710 58.200 0.190 0.000 0.837 211 S CB 1.334 64.672 63.200 0.230 0.000 1.124 211 S HN 1.562 nan 8.310 nan 0.000 0.465 212 Y N 1.601 121.866 120.300 -0.058 0.000 2.386 212 Y HA 0.573 5.121 4.550 -0.003 0.000 0.334 212 Y C -0.992 174.727 175.900 -0.302 0.000 1.002 212 Y CA -0.575 57.373 58.100 -0.252 0.000 1.068 212 Y CB 1.760 39.945 38.460 -0.458 0.000 1.203 212 Y HN 0.872 nan 8.280 nan 0.000 0.443 213 N N 5.579 123.805 118.700 -0.791 0.000 2.527 213 N HA 0.158 4.896 4.740 -0.003 0.000 0.236 213 N C -0.464 174.752 175.510 -0.491 0.000 0.999 213 N CA -0.124 52.663 53.050 -0.439 0.000 0.935 213 N CB 0.142 38.434 38.487 -0.323 0.000 1.132 213 N HN 0.677 nan 8.380 nan 0.000 0.511 214 F N 1.670 121.616 119.950 -0.007 0.000 2.811 214 F HA 0.201 4.726 4.527 -0.003 0.000 0.301 214 F C 2.076 177.893 175.800 0.028 0.000 1.151 214 F CA 0.552 58.621 58.000 0.114 0.000 1.412 214 F CB 0.078 39.179 39.000 0.169 0.000 1.113 214 F HN 0.666 nan 8.300 nan 0.000 0.579 215 G N 0.643 109.514 108.800 0.119 0.000 3.757 215 G HA2 -0.418 3.540 3.960 -0.003 0.000 0.215 215 G HA3 -0.418 3.540 3.960 -0.003 0.000 0.215 215 G C 1.261 176.205 174.900 0.074 0.000 1.411 215 G CA 0.576 45.713 45.100 0.062 0.000 0.896 215 G HN 0.468 nan 8.290 nan 0.000 0.581 216 V N -0.887 119.089 119.914 0.104 0.000 2.759 216 V HA 0.553 4.672 4.120 -0.003 0.000 0.256 216 V C 1.077 177.216 176.094 0.074 0.000 1.080 216 V CA 1.989 64.331 62.300 0.071 0.000 1.101 216 V CB -0.640 31.214 31.823 0.052 0.000 0.698 216 V HN 2.451 nan 8.190 nan 0.000 0.477 217 A N -0.664 122.235 122.820 0.133 0.000 2.601 217 A HA 0.726 5.044 4.320 -0.003 0.000 0.291 217 A C -0.918 176.815 177.584 0.249 0.000 1.075 217 A CA -0.638 51.480 52.037 0.135 0.000 0.671 217 A CB 1.473 20.523 19.000 0.083 0.000 1.277 217 A HN 0.341 nan 8.150 nan 0.000 0.417 218 K N 0.502 121.013 120.400 0.186 0.000 2.378 218 K HA 0.712 5.030 4.320 -0.003 0.000 0.252 218 K C -2.013 174.712 176.600 0.207 0.000 0.931 218 K CA -0.627 55.773 56.287 0.189 0.000 0.794 218 K CB 1.758 34.288 32.500 0.049 0.000 1.181 218 K HN 0.697 nan 8.250 nan 0.000 0.425 219 L N 2.156 123.542 121.223 0.272 0.000 2.329 219 L HA 0.595 4.933 4.340 -0.003 0.000 0.279 219 L C -1.209 175.766 176.870 0.174 0.000 1.014 219 L CA 0.144 55.123 54.840 0.232 0.000 0.814 219 L CB 1.989 44.243 42.059 0.325 0.000 1.257 219 L HN 0.649 nan 8.230 nan 0.000 0.424 220 S N 2.309 118.094 115.700 0.143 0.000 2.536 220 S HA 0.926 5.394 4.470 -0.003 0.000 0.271 220 S C -0.760 173.898 174.600 0.097 0.000 1.134 220 S CA -0.026 58.257 58.200 0.139 0.000 0.897 220 S CB 1.421 64.710 63.200 0.147 0.000 1.094 220 S HN 1.076 nan 8.310 nan 0.000 0.473 221 G N 2.144 110.966 108.800 0.036 0.000 2.660 221 G HA2 0.754 4.712 3.960 -0.003 0.000 0.294 221 G HA3 0.754 4.712 3.960 -0.003 0.000 0.294 221 G C -2.093 172.718 174.900 -0.149 0.000 1.369 221 G CA -0.499 44.587 45.100 -0.023 0.000 0.912 221 G HN 0.740 nan 8.290 nan 0.000 0.479 222 L N 0.438 121.553 121.223 -0.180 0.000 2.482 222 L HA 0.572 4.911 4.340 -0.003 0.000 0.263 222 L C -1.039 175.701 176.870 -0.216 0.000 0.957 222 L CA -0.704 53.959 54.840 -0.295 0.000 0.836 222 L CB 2.493 44.223 42.059 -0.550 0.000 1.324 222 L HN 0.346 nan 8.230 nan 0.000 0.406 223 L N 3.090 124.208 121.223 -0.175 0.000 2.381 223 L HA 0.673 5.011 4.340 -0.003 0.000 0.268 223 L C -0.834 175.944 176.870 -0.153 0.000 0.997 223 L CA -0.450 54.285 54.840 -0.174 0.000 0.818 223 L CB 2.156 44.137 42.059 -0.130 0.000 1.310 223 L HN 0.552 nan 8.230 nan 0.000 0.416 224 Q N 2.395 122.090 119.800 -0.175 0.000 2.320 224 Q HA 0.349 4.687 4.340 -0.003 0.000 0.272 224 Q C -1.802 174.086 176.000 -0.188 0.000 1.023 224 Q CA -0.643 55.090 55.803 -0.117 0.000 0.855 224 Q CB 2.987 31.723 28.738 -0.003 0.000 1.367 224 Q HN 0.628 nan 8.270 nan 0.000 0.406 225 Q N 1.963 121.671 119.800 -0.154 0.000 2.331 225 Q HA 0.507 4.845 4.340 -0.003 0.000 0.267 225 Q C -1.518 174.405 176.000 -0.128 0.000 1.006 225 Q CA -0.348 55.360 55.803 -0.157 0.000 0.818 225 Q CB 1.987 30.650 28.738 -0.125 0.000 1.276 225 Q HN 0.607 nan 8.270 nan 0.000 0.450 226 T N 4.258 118.726 114.554 -0.144 0.000 2.786 226 T HA 0.392 4.740 4.350 -0.003 0.000 0.283 226 T C -1.054 173.609 174.700 -0.060 0.000 0.992 226 T CA -0.580 61.464 62.100 -0.093 0.000 0.954 226 T CB 1.053 69.917 68.868 -0.007 0.000 0.934 226 T HN 0.438 nan 8.240 nan 0.000 0.440 227 K N 3.068 123.428 120.400 -0.068 0.000 2.413 227 K HA 0.497 4.815 4.320 -0.003 0.000 0.257 227 K C -1.411 175.185 176.600 -0.006 0.000 0.946 227 K CA -0.715 55.573 56.287 0.002 0.000 0.823 227 K CB 0.726 33.213 32.500 -0.022 0.000 1.109 227 K HN 0.375 nan 8.250 nan 0.000 0.427 228 F N 3.726 123.685 119.950 0.014 0.000 2.375 228 F HA 0.280 4.805 4.527 -0.003 0.000 0.362 228 F C 0.444 176.251 175.800 0.013 0.000 1.129 228 F CA -0.374 57.641 58.000 0.025 0.000 1.154 228 F CB 1.028 40.054 39.000 0.043 0.000 1.205 228 F HN 0.290 nan 8.300 nan 0.000 0.513 229 K N 4.780 125.261 120.400 0.135 0.000 2.316 229 K HA 0.346 4.665 4.320 -0.003 0.000 0.267 229 K C -0.143 176.504 176.600 0.078 0.000 1.025 229 K CA -0.736 55.599 56.287 0.080 0.000 0.896 229 K CB 0.701 33.221 32.500 0.034 0.000 1.124 229 K HN 0.589 nan 8.250 nan 0.000 0.451 230 R N 3.301 123.845 120.500 0.075 0.000 2.390 230 R HA 0.026 4.364 4.340 -0.003 0.000 0.291 230 R C -0.003 176.322 176.300 0.042 0.000 1.070 230 R CA -0.270 55.868 56.100 0.062 0.000 1.014 230 R CB 0.709 31.041 30.300 0.054 0.000 1.007 230 R HN 0.696 nan 8.270 nan 0.000 0.466 231 D N 3.956 124.379 120.400 0.037 0.000 2.123 231 D HA -0.211 4.427 4.640 -0.003 0.000 0.196 231 D C 1.519 177.832 176.300 0.022 0.000 0.992 231 D CA 1.817 55.834 54.000 0.027 0.000 0.833 231 D CB -0.173 40.643 40.800 0.025 0.000 0.954 231 D HN 0.738 nan 8.370 nan 0.000 0.455 232 I N -3.007 117.576 120.570 0.022 0.000 3.291 232 I HA 0.277 4.445 4.170 -0.003 0.000 0.279 232 I C 0.854 176.981 176.117 0.017 0.000 1.294 232 I CA 0.402 61.713 61.300 0.018 0.000 1.428 232 I CB -0.182 37.828 38.000 0.016 0.000 1.070 232 I HN -0.016 nan 8.210 nan 0.000 0.478 233 G N -0.194 108.618 108.800 0.020 0.000 2.465 233 G HA2 0.430 4.389 3.960 -0.003 0.000 0.681 233 G HA3 0.430 4.389 3.960 -0.003 0.000 0.681 233 G C -0.266 174.647 174.900 0.022 0.000 1.340 233 G CA -0.389 44.722 45.100 0.019 0.000 0.884 233 G HN 1.393 nan 8.290 nan 0.000 0.650 234 G N 0.397 109.210 108.800 0.022 0.000 2.675 234 G HA2 0.559 4.517 3.960 -0.003 0.000 0.686 234 G HA3 0.559 4.517 3.960 -0.003 0.000 0.686 234 G C -0.729 174.192 174.900 0.037 0.000 1.215 234 G CA 0.625 45.739 45.100 0.024 0.000 0.777 234 G HN 2.722 nan 8.290 nan 0.000 0.638 235 D N -0.311 120.111 120.400 0.037 0.000 2.736 235 D HA 0.490 5.128 4.640 -0.003 0.000 0.223 235 D C -0.875 175.457 176.300 0.053 0.000 1.231 235 D CA -0.804 53.231 54.000 0.057 0.000 0.818 235 D CB 1.772 42.599 40.800 0.046 0.000 1.587 235 D HN 0.639 nan 8.370 nan 0.000 0.463 236 I N 1.320 121.944 120.570 0.090 0.000 2.359 236 I HA 0.249 4.417 4.170 -0.003 0.000 0.284 236 I C -0.036 176.142 176.117 0.101 0.000 1.018 236 I CA -0.589 60.753 61.300 0.070 0.000 1.173 236 I CB 1.387 39.405 38.000 0.029 0.000 1.326 236 I HN 0.172 nan 8.210 nan 0.000 0.462 237 K N 4.876 125.284 120.400 0.014 0.000 2.221 237 K HA 0.656 4.975 4.320 -0.003 0.000 0.258 237 K C -1.051 175.457 176.600 -0.153 0.000 0.944 237 K CA -0.299 55.965 56.287 -0.039 0.000 0.823 237 K CB 1.673 34.151 32.500 -0.036 0.000 1.113 237 K HN 0.437 nan 8.250 nan 0.000 0.431 238 T N 3.074 117.461 114.554 -0.278 0.000 2.928 238 T HA 0.343 4.691 4.350 -0.003 0.000 0.296 238 T C -1.219 173.240 174.700 -0.403 0.000 1.000 238 T CA -0.969 60.830 62.100 -0.502 0.000 0.989 238 T CB 0.941 69.086 68.868 -1.204 0.000 1.005 238 T HN 0.520 nan 8.240 nan 0.000 0.442 239 N N 1.830 120.351 118.700 -0.298 0.000 2.419 239 N HA 0.565 5.303 4.740 -0.003 0.000 0.277 239 N C -0.866 174.465 175.510 -0.298 0.000 1.006 239 N CA -0.439 52.435 53.050 -0.293 0.000 0.923 239 N CB 1.690 40.077 38.487 -0.167 0.000 1.140 239 N HN 0.446 nan 8.380 nan 0.000 0.488 240 S N 1.722 117.208 115.700 -0.356 0.000 2.500 240 S HA 0.618 5.086 4.470 -0.003 0.000 0.301 240 S C -1.220 173.292 174.600 -0.147 0.000 1.092 240 S CA -0.583 57.575 58.200 -0.070 0.000 1.030 240 S CB 0.841 64.168 63.200 0.211 0.000 1.031 240 S HN 0.361 nan 8.310 nan 0.000 0.483 241 Y N 1.629 121.986 120.300 0.094 0.000 2.492 241 Y HA 0.706 5.255 4.550 -0.003 0.000 0.346 241 Y C -0.081 175.847 175.900 0.047 0.000 0.997 241 Y CA -0.974 57.158 58.100 0.054 0.000 1.025 241 Y CB 1.740 40.204 38.460 0.007 0.000 1.263 241 Y HN 0.535 nan 8.280 nan 0.000 0.454 242 M N 4.217 123.900 119.600 0.138 0.000 2.421 242 M HA 0.650 5.128 4.480 -0.003 0.000 0.287 242 M C -2.659 173.707 176.300 0.111 0.000 1.183 242 M CA -0.850 54.512 55.300 0.103 0.000 0.916 242 M CB 2.550 35.144 32.600 -0.010 0.000 1.701 242 M HN 0.754 nan 8.290 nan 0.000 0.470 243 L N 3.467 124.807 121.223 0.195 0.000 2.436 243 L HA 0.981 5.320 4.340 -0.003 0.000 0.268 243 L C -0.952 176.039 176.870 0.202 0.000 0.974 243 L CA 0.227 55.172 54.840 0.175 0.000 0.826 243 L CB 2.204 44.371 42.059 0.179 0.000 1.291 243 L HN 0.852 nan 8.230 nan 0.000 0.406 244 G N 2.541 111.441 108.800 0.166 0.000 2.690 244 G HA2 0.895 4.853 3.960 -0.003 0.000 0.291 244 G HA3 0.895 4.853 3.960 -0.003 0.000 0.291 244 G C -2.067 172.916 174.900 0.137 0.000 1.403 244 G CA -0.178 45.027 45.100 0.175 0.000 0.864 244 G HN 0.938 nan 8.290 nan 0.000 0.480 245 A N -0.163 122.732 122.820 0.126 0.000 2.515 245 A HA 0.941 5.259 4.320 -0.003 0.000 0.298 245 A C -0.148 177.475 177.584 0.065 0.000 1.059 245 A CA 0.019 52.117 52.037 0.101 0.000 0.698 245 A CB 1.760 20.820 19.000 0.100 0.000 1.289 245 A HN 2.060 nan 8.150 nan 0.000 0.404 246 S N -0.162 115.564 115.700 0.044 0.000 2.627 246 S HA 0.958 5.426 4.470 -0.003 0.000 0.283 246 S C -0.553 174.063 174.600 0.026 0.000 1.127 246 S CA -0.174 58.030 58.200 0.006 0.000 0.863 246 S CB 1.879 65.045 63.200 -0.057 0.000 1.121 246 S HN 2.435 nan 8.310 nan 0.000 0.479 247 A N 1.272 124.101 122.820 0.014 0.000 2.540 247 A HA 0.827 5.146 4.320 -0.003 0.000 0.297 247 A C -3.329 174.258 177.584 0.005 0.000 1.056 247 A CA -1.611 50.440 52.037 0.024 0.000 0.700 247 A CB 1.048 20.074 19.000 0.043 0.000 1.280 247 A HN 0.599 nan 8.150 nan 0.000 0.398 248 P HA 0.343 nan 4.420 nan 0.000 0.268 248 P C -0.627 176.691 177.300 0.029 0.000 1.205 248 P CA 0.041 63.136 63.100 -0.009 0.000 0.771 248 P CB 0.884 32.577 31.700 -0.012 0.000 0.858 249 V N 2.691 122.633 119.914 0.046 0.000 2.409 249 V HA 0.500 4.619 4.120 -0.003 0.000 0.290 249 V C 1.008 177.163 176.094 0.102 0.000 1.017 249 V CA -0.008 62.358 62.300 0.110 0.000 0.841 249 V CB 0.705 32.670 31.823 0.237 0.000 1.003 249 V HN 0.911 nan 8.190 nan 0.000 0.426 250 G N 3.727 112.572 108.800 0.076 0.000 2.323 250 G HA2 0.058 4.016 3.960 -0.003 0.000 0.292 250 G HA3 0.058 4.016 3.960 -0.003 0.000 0.292 250 G C 1.259 176.186 174.900 0.045 0.000 1.040 250 G CA 1.008 46.148 45.100 0.067 0.000 0.942 250 G HN 2.200 nan 8.290 nan 0.000 0.506 251 G N -2.497 106.315 108.800 0.018 0.000 2.417 251 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.233 251 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.233 251 G C 1.134 176.015 174.900 -0.033 0.000 1.103 251 G CA 1.535 46.633 45.100 -0.003 0.000 0.647 251 G HN 1.869 nan 8.290 nan 0.000 0.512 252 V N 1.237 121.125 119.914 -0.045 0.000 3.382 252 V HA 0.642 4.760 4.120 -0.003 0.000 0.296 252 V C 1.121 177.117 176.094 -0.163 0.000 1.529 252 V CA 1.412 63.634 62.300 -0.129 0.000 1.048 252 V CB 0.437 32.134 31.823 -0.210 0.000 0.878 252 V HN 1.183 nan 8.190 nan 0.000 0.442 253 G N -0.042 108.714 108.800 -0.073 0.000 2.489 253 G HA2 0.688 4.646 3.960 -0.003 0.000 0.327 253 G HA3 0.688 4.646 3.960 -0.003 0.000 0.327 253 G C -1.217 173.541 174.900 -0.235 0.000 1.189 253 G CA -0.362 44.644 45.100 -0.156 0.000 0.962 253 G HN 0.237 nan 8.290 nan 0.000 0.486 254 E N -0.518 119.387 120.200 -0.492 0.000 2.321 254 E HA 0.427 4.775 4.350 -0.003 0.000 0.281 254 E C -1.846 174.557 176.600 -0.329 0.000 0.910 254 E CA -0.652 55.572 56.400 -0.294 0.000 0.770 254 E CB 2.931 32.495 29.700 -0.227 0.000 1.225 254 E HN 0.403 nan 8.360 nan 0.000 0.417 255 V N 3.868 123.755 119.914 -0.044 0.000 2.667 255 V HA 0.644 4.762 4.120 -0.003 0.000 0.308 255 V C -1.314 174.807 176.094 0.044 0.000 1.048 255 V CA -0.262 62.108 62.300 0.117 0.000 0.928 255 V CB 1.594 33.567 31.823 0.249 0.000 1.004 255 V HN 0.668 nan 8.190 nan 0.000 0.444 256 K N 6.222 126.665 120.400 0.072 0.000 2.464 256 K HA 0.636 4.954 4.320 -0.003 0.000 0.253 256 K C -1.647 175.072 176.600 0.198 0.000 0.933 256 K CA -0.577 55.715 56.287 0.008 0.000 0.801 256 K CB 2.492 34.786 32.500 -0.343 0.000 1.271 256 K HN 0.553 nan 8.250 nan 0.000 0.430 257 L N 2.463 123.812 121.223 0.211 0.000 2.438 257 L HA 0.427 4.765 4.340 -0.003 0.000 0.270 257 L C -1.702 175.361 176.870 0.321 0.000 0.972 257 L CA -0.416 54.599 54.840 0.291 0.000 0.831 257 L CB 2.195 44.376 42.059 0.202 0.000 1.273 257 L HN 0.790 nan 8.230 nan 0.000 0.405 258 Q N 2.968 123.007 119.800 0.398 0.000 2.315 258 Q HA 0.357 4.695 4.340 -0.003 0.000 0.273 258 Q C -2.164 174.033 176.000 0.327 0.000 1.053 258 Q CA -0.612 55.411 55.803 0.368 0.000 0.817 258 Q CB 3.026 32.049 28.738 0.476 0.000 1.326 258 Q HN 0.578 nan 8.270 nan 0.000 0.423 259 Y N 1.950 122.362 120.300 0.186 0.000 2.393 259 Y HA 0.811 5.359 4.550 -0.003 0.000 0.341 259 Y C -1.508 174.480 175.900 0.146 0.000 0.988 259 Y CA -0.447 57.748 58.100 0.158 0.000 1.078 259 Y CB 1.742 40.279 38.460 0.128 0.000 1.203 259 Y HN 0.688 nan 8.280 nan 0.000 0.453 260 A N 6.457 128.854 122.820 -0.707 0.000 2.498 260 A HA 0.742 5.061 4.320 -0.003 0.000 0.298 260 A C -2.452 174.563 177.584 -0.949 0.000 1.075 260 A CA -0.818 50.872 52.037 -0.579 0.000 0.714 260 A CB 1.935 20.811 19.000 -0.207 0.000 1.299 260 A HN 0.751 nan 8.150 nan 0.000 0.407 261 L N 1.401 122.178 121.223 -0.742 0.000 2.408 261 L HA 0.708 5.046 4.340 -0.003 0.000 0.268 261 L C -2.152 174.325 176.870 -0.655 0.000 0.986 261 L CA -0.426 54.048 54.840 -0.611 0.000 0.820 261 L CB 1.634 43.533 42.059 -0.267 0.000 1.303 261 L HN 0.771 nan 8.230 nan 0.000 0.411 262 Y N 2.709 122.978 120.300 -0.052 0.000 2.338 262 Y HA 0.331 4.879 4.550 -0.003 0.000 0.328 262 Y C -0.184 175.642 175.900 -0.123 0.000 0.965 262 Y CA -1.075 56.984 58.100 -0.069 0.000 1.208 262 Y CB 1.254 39.724 38.460 0.017 0.000 1.132 262 Y HN 0.475 nan 8.280 nan 0.000 0.469 263 D N 3.470 123.864 120.400 -0.010 0.000 2.467 263 D HA 0.180 4.818 4.640 -0.003 0.000 0.220 263 D C -0.815 175.409 176.300 -0.126 0.000 1.103 263 D CA -0.402 53.577 54.000 -0.034 0.000 0.886 263 D CB 0.641 41.471 40.800 0.051 0.000 1.025 263 D HN 0.577 nan 8.370 nan 0.000 0.514 264 Q N 3.814 123.547 119.800 -0.111 0.000 2.503 264 Q HA 0.156 4.494 4.340 -0.003 0.000 0.227 264 Q C 1.029 176.985 176.000 -0.073 0.000 1.109 264 Q CA -0.599 55.120 55.803 -0.140 0.000 0.922 264 Q CB 1.373 30.077 28.738 -0.057 0.000 1.249 264 Q HN 0.143 nan 8.270 nan 0.000 0.530 265 K N 1.080 121.430 120.400 -0.083 0.000 2.147 265 K HA -0.117 4.201 4.320 -0.003 0.000 0.205 265 K C 1.604 178.190 176.600 -0.023 0.000 1.049 265 K CA 1.064 57.326 56.287 -0.042 0.000 0.936 265 K CB -0.121 32.355 32.500 -0.040 0.000 0.722 265 K HN 0.534 nan 8.250 nan 0.000 0.446 266 A N 1.531 124.337 122.820 -0.023 0.000 2.066 266 A HA -0.054 4.264 4.320 -0.003 0.000 0.218 266 A C 1.882 179.465 177.584 -0.002 0.000 1.157 266 A CA 0.973 53.005 52.037 -0.008 0.000 0.670 266 A CB -0.515 18.483 19.000 -0.004 0.000 0.804 266 A HN 0.436 nan 8.150 nan 0.000 0.453 267 I N -5.167 115.403 120.570 0.000 0.000 4.009 267 I HA 0.299 4.468 4.170 -0.003 0.000 0.331 267 I C 0.217 176.339 176.117 0.008 0.000 1.462 267 I CA 0.237 61.542 61.300 0.007 0.000 1.117 267 I CB 0.119 38.128 38.000 0.016 0.000 1.091 267 I HN 0.059 nan 8.210 nan 0.000 0.410 268 D N 2.044 122.446 120.400 0.003 0.000 2.692 268 D HA -0.202 4.436 4.640 -0.003 0.000 0.233 268 D C -0.699 175.608 176.300 0.013 0.000 1.172 268 D CA 0.928 54.932 54.000 0.006 0.000 0.636 268 D CB -0.808 39.998 40.800 0.009 0.000 1.028 268 D HN 0.577 nan 8.370 nan 0.000 0.419 269 S N 0.253 115.960 115.700 0.011 0.000 2.540 269 S HA 0.590 5.058 4.470 -0.003 0.000 0.275 269 S C -0.325 174.285 174.600 0.016 0.000 1.123 269 S CA -1.076 57.138 58.200 0.023 0.000 0.907 269 S CB 2.190 65.409 63.200 0.031 0.000 1.081 269 S HN 0.214 nan 8.310 nan 0.000 0.476 270 K N 1.043 121.455 120.400 0.020 0.000 2.208 270 K HA 0.848 5.166 4.320 -0.003 0.000 0.247 270 K C -0.810 175.790 176.600 -0.001 0.000 0.953 270 K CA -0.805 55.467 56.287 -0.025 0.000 0.837 270 K CB 1.904 34.355 32.500 -0.081 0.000 1.131 270 K HN 0.659 nan 8.250 nan 0.000 0.431 271 A N 2.168 124.972 122.820 -0.026 0.000 2.414 271 A HA 0.525 4.843 4.320 -0.003 0.000 0.306 271 A C -1.321 176.203 177.584 -0.101 0.000 1.054 271 A CA -0.747 51.319 52.037 0.048 0.000 0.724 271 A CB 0.836 19.937 19.000 0.168 0.000 1.267 271 A HN 0.727 nan 8.150 nan 0.000 0.418 272 H N 0.770 119.867 119.070 0.046 0.000 2.569 272 H HA 0.575 5.129 4.556 -0.003 0.000 0.357 272 H C -0.954 174.352 175.328 -0.036 0.000 1.153 272 H CA -0.384 55.642 56.048 -0.037 0.000 1.193 272 H CB 2.144 31.974 29.762 0.114 0.000 1.602 272 H HN 0.768 nan 8.280 nan 0.000 0.523 273 Q N 2.237 122.016 119.800 -0.035 0.000 2.359 273 Q HA 0.502 4.841 4.340 -0.003 0.000 0.274 273 Q C -1.625 174.421 176.000 0.077 0.000 1.074 273 Q CA -0.695 55.135 55.803 0.046 0.000 0.810 273 Q CB 2.217 31.008 28.738 0.088 0.000 1.342 273 Q HN 0.589 nan 8.270 nan 0.000 0.427 274 I N 2.030 122.729 120.570 0.215 0.000 2.498 274 I HA 0.464 4.632 4.170 -0.003 0.000 0.290 274 I C -0.896 175.335 176.117 0.189 0.000 1.032 274 I CA -0.600 60.856 61.300 0.259 0.000 1.073 274 I CB 2.557 40.757 38.000 0.333 0.000 1.251 274 I HN 0.505 nan 8.210 nan 0.000 0.426 275 T N 6.322 120.964 114.554 0.147 0.000 2.881 275 T HA 0.540 4.888 4.350 -0.003 0.000 0.290 275 T C -0.913 173.908 174.700 0.202 0.000 1.000 275 T CA -0.438 61.691 62.100 0.048 0.000 0.978 275 T CB 1.920 70.604 68.868 -0.307 0.000 0.997 275 T HN 0.266 nan 8.240 nan 0.000 0.443 276 L N 2.858 124.213 121.223 0.220 0.000 2.322 276 L HA 0.882 5.220 4.340 -0.003 0.000 0.281 276 L C 0.040 177.144 176.870 0.390 0.000 1.014 276 L CA 0.138 55.163 54.840 0.309 0.000 0.815 276 L CB 1.174 43.362 42.059 0.216 0.000 1.247 276 L HN 0.814 nan 8.230 nan 0.000 0.421 277 G N 2.793 111.894 108.800 0.501 0.000 2.612 277 G HA2 0.525 4.483 3.960 -0.003 0.000 0.298 277 G HA3 0.525 4.483 3.960 -0.003 0.000 0.298 277 G C -2.412 172.714 174.900 0.376 0.000 1.336 277 G CA -0.389 45.007 45.100 0.492 0.000 0.953 277 G HN 0.509 nan 8.290 nan 0.000 0.482 278 Y N 0.591 121.021 120.300 0.218 0.000 2.457 278 Y HA 0.613 5.161 4.550 -0.003 0.000 0.343 278 Y C -0.985 175.033 175.900 0.197 0.000 0.994 278 Y CA -0.791 57.408 58.100 0.165 0.000 1.031 278 Y CB 2.456 41.003 38.460 0.144 0.000 1.246 278 Y HN 0.466 nan 8.280 nan 0.000 0.449 279 V N 5.762 125.472 119.914 -0.340 0.000 2.531 279 V HA 0.291 4.409 4.120 -0.003 0.000 0.301 279 V C -0.978 174.969 176.094 -0.244 0.000 1.034 279 V CA -0.751 61.478 62.300 -0.119 0.000 0.865 279 V CB 1.554 33.315 31.823 -0.103 0.000 0.995 279 V HN 0.796 nan 8.190 nan 0.000 0.424 280 H N 4.440 123.491 119.070 -0.032 0.000 2.638 280 H HA 0.432 4.986 4.556 -0.003 0.000 0.317 280 H C -0.495 174.863 175.328 0.050 0.000 1.006 280 H CA -0.548 55.525 56.048 0.042 0.000 1.222 280 H CB 1.012 30.907 29.762 0.221 0.000 1.419 280 H HN 0.759 nan 8.280 nan 0.000 0.489 281 N N 5.703 124.241 118.700 -0.271 0.000 2.442 281 N HA 0.079 4.817 4.740 -0.003 0.000 0.265 281 N C 1.229 176.617 175.510 -0.204 0.000 1.138 281 N CA -0.301 52.650 53.050 -0.165 0.000 0.956 281 N CB 1.678 40.088 38.487 -0.129 0.000 1.067 281 N HN 0.519 nan 8.380 nan 0.000 0.474 282 L N 0.766 121.972 121.223 -0.029 0.000 2.375 282 L HA 0.113 4.451 4.340 -0.003 0.000 0.215 282 L C 0.680 177.558 176.870 0.013 0.000 1.108 282 L CA 0.299 55.151 54.840 0.021 0.000 0.830 282 L CB -0.300 41.816 42.059 0.095 0.000 0.959 282 L HN 0.642 nan 8.230 nan 0.000 0.457 283 S N -3.074 112.633 115.700 0.011 0.000 2.703 283 S HA 0.301 4.770 4.470 -0.003 0.000 0.273 283 S C 0.206 174.804 174.600 -0.004 0.000 1.178 283 S CA -0.919 57.287 58.200 0.010 0.000 0.838 283 S CB 1.297 64.522 63.200 0.043 0.000 1.178 283 S HN -0.230 nan 8.310 nan 0.000 0.494 284 K N 0.695 121.089 120.400 -0.010 0.000 2.209 284 K HA 0.055 4.373 4.320 -0.003 0.000 0.204 284 K C 1.674 178.260 176.600 -0.024 0.000 1.048 284 K CA 1.222 57.494 56.287 -0.026 0.000 0.940 284 K CB -0.316 32.166 32.500 -0.031 0.000 0.729 284 K HN 0.566 nan 8.250 nan 0.000 0.451 285 R N -0.371 120.126 120.500 -0.004 0.000 2.282 285 R HA 0.094 4.432 4.340 -0.003 0.000 0.195 285 R C 0.134 176.449 176.300 0.024 0.000 0.909 285 R CA 0.289 56.373 56.100 -0.028 0.000 1.039 285 R CB 0.750 31.013 30.300 -0.063 0.000 1.015 285 R HN -0.090 nan 8.270 nan 0.000 0.513 286 T N 0.612 115.227 114.554 0.102 0.000 2.841 286 T HA 0.679 5.027 4.350 -0.003 0.000 0.285 286 T C -1.069 173.708 174.700 0.128 0.000 0.991 286 T CA -0.600 61.611 62.100 0.184 0.000 0.966 286 T CB 1.910 70.927 68.868 0.249 0.000 0.962 286 T HN 0.149 nan 8.240 nan 0.000 0.438 287 A N 3.113 126.026 122.820 0.154 0.000 2.435 287 A HA 0.837 5.155 4.320 -0.003 0.000 0.304 287 A C -1.465 176.256 177.584 0.228 0.000 1.064 287 A CA -0.672 51.462 52.037 0.162 0.000 0.727 287 A CB 0.998 20.077 19.000 0.131 0.000 1.284 287 A HN 0.595 nan 8.150 nan 0.000 0.415 288 L N 1.623 122.987 121.223 0.236 0.000 2.343 288 L HA 0.732 5.070 4.340 -0.003 0.000 0.275 288 L C -0.265 176.771 176.870 0.276 0.000 1.056 288 L CA -0.277 54.678 54.840 0.191 0.000 0.804 288 L CB 0.728 42.879 42.059 0.153 0.000 1.203 288 L HN 0.771 nan 8.230 nan 0.000 0.440 289 Y N -0.819 119.573 120.300 0.154 0.000 2.609 289 Y HA 0.860 5.408 4.550 -0.003 0.000 0.336 289 Y C -0.365 175.639 175.900 0.174 0.000 1.129 289 Y CA -1.383 56.819 58.100 0.169 0.000 1.040 289 Y CB 1.726 40.267 38.460 0.135 0.000 1.310 289 Y HN 0.634 nan 8.280 nan 0.000 0.460 290 G N 1.218 110.252 108.800 0.390 0.000 2.701 290 G HA2 0.565 4.524 3.960 -0.003 0.000 0.300 290 G HA3 0.565 4.524 3.960 -0.003 0.000 0.300 290 G C -2.242 172.888 174.900 0.383 0.000 1.410 290 G CA -1.323 43.957 45.100 0.300 0.000 1.014 290 G HN 0.790 nan 8.290 nan 0.000 0.509 291 N N 0.009 118.910 118.700 0.335 0.000 2.284 291 N HA 0.586 5.324 4.740 -0.003 0.000 0.300 291 N C -1.487 174.138 175.510 0.191 0.000 1.047 291 N CA -0.667 52.551 53.050 0.280 0.000 0.821 291 N CB 2.898 41.532 38.487 0.244 0.000 1.337 291 N HN 0.390 nan 8.380 nan 0.000 0.482 292 L N 2.155 123.476 121.223 0.163 0.000 2.381 292 L HA 0.865 5.203 4.340 -0.003 0.000 0.274 292 L C -1.358 175.587 176.870 0.126 0.000 0.988 292 L CA -0.470 54.457 54.840 0.145 0.000 0.824 292 L CB 1.303 43.445 42.059 0.139 0.000 1.263 292 L HN 0.676 nan 8.230 nan 0.000 0.410 293 A N 4.147 127.050 122.820 0.138 0.000 2.498 293 A HA 0.832 5.150 4.320 -0.003 0.000 0.298 293 A C -1.892 175.839 177.584 0.246 0.000 1.075 293 A CA -0.435 51.686 52.037 0.139 0.000 0.714 293 A CB 1.304 20.335 19.000 0.052 0.000 1.299 293 A HN 0.635 nan 8.150 nan 0.000 0.407 294 F N 1.698 121.692 119.950 0.074 0.000 2.536 294 F HA 0.664 5.190 4.527 -0.003 0.000 0.322 294 F C -1.594 174.263 175.800 0.095 0.000 1.144 294 F CA -1.104 56.948 58.000 0.087 0.000 0.924 294 F CB 1.887 40.943 39.000 0.093 0.000 1.181 294 F HN 0.471 nan 8.300 nan 0.000 0.438 295 L N 6.852 127.798 121.223 -0.462 0.000 2.343 295 L HA 0.508 4.846 4.340 -0.003 0.000 0.278 295 L C -1.199 175.356 176.870 -0.524 0.000 0.996 295 L CA -0.484 54.164 54.840 -0.319 0.000 0.831 295 L CB 1.378 43.360 42.059 -0.129 0.000 1.232 295 L HN 0.658 nan 8.230 nan 0.000 0.413 296 K N 4.144 124.340 120.400 -0.340 0.000 2.389 296 K HA 0.452 4.770 4.320 -0.003 0.000 0.261 296 K C -0.791 175.813 176.600 0.006 0.000 1.014 296 K CA -0.377 55.785 56.287 -0.207 0.000 0.920 296 K CB 0.506 32.978 32.500 -0.048 0.000 1.149 296 K HN 0.723 nan 8.250 nan 0.000 0.444 297 N N 3.061 121.757 118.700 -0.007 0.000 2.499 297 N HA 0.164 4.903 4.740 -0.003 0.000 0.281 297 N C -1.019 174.531 175.510 0.067 0.000 1.098 297 N CA -0.442 52.633 53.050 0.042 0.000 0.979 297 N CB 0.860 39.359 38.487 0.020 0.000 1.121 297 N HN 0.297 nan 8.380 nan 0.000 0.466 298 K N 1.977 122.430 120.400 0.088 0.000 2.156 298 K HA 0.320 4.638 4.320 -0.003 0.000 0.250 298 K C 0.127 176.762 176.600 0.058 0.000 0.955 298 K CA -0.492 55.845 56.287 0.084 0.000 0.855 298 K CB 1.144 33.713 32.500 0.115 0.000 1.101 298 K HN 0.610 nan 8.250 nan 0.000 0.434 299 D N 0.802 121.231 120.400 0.049 0.000 3.996 299 D HA -0.302 4.336 4.640 -0.003 0.000 0.140 299 D C 0.768 177.087 176.300 0.032 0.000 0.829 299 D CA 2.401 56.423 54.000 0.038 0.000 1.111 299 D CB -0.798 40.025 40.800 0.037 0.000 0.516 299 D HN 0.605 nan 8.370 nan 0.000 0.517 300 A N 0.367 123.205 122.820 0.029 0.000 2.275 300 A HA 0.271 4.589 4.320 -0.003 0.000 0.212 300 A C 1.002 178.603 177.584 0.028 0.000 1.201 300 A CA 1.149 53.201 52.037 0.025 0.000 0.843 300 A CB 0.204 19.216 19.000 0.020 0.000 0.873 300 A HN 0.296 nan 8.150 nan 0.000 0.492 301 S N 0.596 116.318 115.700 0.036 0.000 2.549 301 S HA 0.282 4.751 4.470 -0.003 0.000 0.283 301 S C 1.069 175.687 174.600 0.031 0.000 1.320 301 S CA 0.697 58.923 58.200 0.044 0.000 1.058 301 S CB 0.330 63.565 63.200 0.058 0.000 0.882 301 S HN 0.662 nan 8.310 nan 0.000 0.498 302 T N 2.900 117.469 114.554 0.025 0.000 3.337 302 T HA 0.330 4.678 4.350 -0.003 0.000 0.299 302 T C 0.208 174.903 174.700 -0.008 0.000 0.998 302 T CA -0.472 61.634 62.100 0.009 0.000 0.948 302 T CB -0.539 68.332 68.868 0.005 0.000 1.170 302 T HN 0.462 nan 8.240 nan 0.000 0.508 303 L N 1.830 123.046 121.223 -0.012 0.000 2.456 303 L HA 0.592 4.930 4.340 -0.003 0.000 0.272 303 L C 0.991 177.829 176.870 -0.053 0.000 1.189 303 L CA -0.179 54.627 54.840 -0.057 0.000 0.846 303 L CB 0.353 42.373 42.059 -0.065 0.000 1.111 303 L HN 0.457 nan 8.230 nan 0.000 0.475 304 G N 2.684 111.436 108.800 -0.080 0.000 2.481 304 G HA2 0.617 4.576 3.960 -0.003 0.000 0.315 304 G HA3 0.617 4.576 3.960 -0.003 0.000 0.315 304 G C -0.756 174.097 174.900 -0.078 0.000 1.231 304 G CA -0.866 44.207 45.100 -0.046 0.000 0.968 304 G HN 0.384 nan 8.290 nan 0.000 0.482 305 L N 0.637 121.840 121.223 -0.033 0.000 2.467 305 L HA 0.192 4.530 4.340 -0.003 0.000 0.270 305 L C 0.342 177.180 176.870 -0.053 0.000 1.205 305 L CA -0.356 54.465 54.840 -0.033 0.000 0.828 305 L CB 0.741 42.805 42.059 0.009 0.000 1.101 305 L HN 0.279 nan 8.230 nan 0.000 0.479 306 Q N 2.550 122.318 119.800 -0.054 0.000 2.901 306 Q HA 0.285 4.623 4.340 -0.003 0.000 0.265 306 Q C -0.252 175.741 176.000 -0.011 0.000 1.263 306 Q CA -0.232 55.533 55.803 -0.064 0.000 1.088 306 Q CB 1.193 29.888 28.738 -0.072 0.000 1.339 306 Q HN 0.604 nan 8.270 nan 0.000 0.546 307 A N 2.402 125.228 122.820 0.010 0.000 2.922 307 A HA 0.141 4.460 4.320 -0.003 0.000 0.298 307 A C 0.471 178.089 177.584 0.057 0.000 1.588 307 A CA -0.281 51.794 52.037 0.063 0.000 1.288 307 A CB -0.189 18.872 19.000 0.101 0.000 1.130 307 A HN 0.379 nan 8.150 nan 0.000 0.557 308 K N 1.486 121.923 120.400 0.062 0.000 2.484 308 K HA 0.275 4.593 4.320 -0.003 0.000 0.280 308 K C 1.269 177.932 176.600 0.105 0.000 1.013 308 K CA 1.222 57.554 56.287 0.075 0.000 1.029 308 K CB 0.008 32.570 32.500 0.104 0.000 0.902 308 K HN 1.295 nan 8.250 nan 0.000 0.481 309 G N 1.981 110.835 108.800 0.090 0.000 2.179 309 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.260 309 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.260 309 G C 0.388 175.333 174.900 0.074 0.000 0.977 309 G CA 0.298 45.453 45.100 0.092 0.000 0.641 309 G HN 0.479 nan 8.290 nan 0.000 0.533 310 V N -1.973 117.988 119.914 0.079 0.000 3.134 310 V HA 0.602 4.721 4.120 -0.003 0.000 0.222 310 V C 0.103 176.286 176.094 0.148 0.000 1.247 310 V CA 1.370 63.727 62.300 0.095 0.000 1.281 310 V CB 0.648 32.540 31.823 0.115 0.000 1.169 310 V HN 0.601 nan 8.190 nan 0.000 0.512 311 Y N -0.555 119.738 120.300 -0.013 0.000 2.376 311 Y HA 0.691 5.239 4.550 -0.003 0.000 0.321 311 Y C -0.368 175.513 175.900 -0.031 0.000 1.189 311 Y CA -0.338 57.742 58.100 -0.034 0.000 1.069 311 Y CB 1.813 40.241 38.460 -0.054 0.000 1.292 311 Y HN 0.043 nan 8.280 nan 0.000 0.430 312 A N 3.758 126.153 122.820 -0.708 0.000 2.592 312 A HA 0.589 4.907 4.320 -0.003 0.000 0.290 312 A C 0.534 177.732 177.584 -0.644 0.000 0.998 312 A CA 0.234 51.969 52.037 -0.504 0.000 0.983 312 A CB -0.396 18.451 19.000 -0.256 0.000 1.240 312 A HN 0.987 nan 8.150 nan 0.000 0.535 313 G N -0.435 107.619 108.800 -1.244 0.000 2.510 313 G HA2 0.501 4.459 3.960 -0.003 0.000 0.280 313 G HA3 0.501 4.459 3.960 -0.003 0.000 0.280 313 G C 0.556 175.296 174.900 -0.266 0.000 1.386 313 G CA 0.042 44.739 45.100 -0.672 0.000 1.047 313 G HN 0.654 nan 8.290 nan 0.000 0.527 314 G N -2.027 106.750 108.800 -0.039 0.000 2.557 314 G HA2 0.580 4.538 3.960 -0.003 0.000 0.292 314 G HA3 0.580 4.538 3.960 -0.003 0.000 0.292 314 G C -0.166 174.817 174.900 0.138 0.000 1.237 314 G CA 0.384 45.501 45.100 0.029 0.000 0.978 314 G HN 1.393 nan 8.290 nan 0.000 0.498 315 V N -2.879 117.075 119.914 0.067 0.000 3.155 315 V HA 0.633 4.752 4.120 -0.003 0.000 0.313 315 V C -0.199 175.908 176.094 0.022 0.000 1.162 315 V CA -1.225 61.104 62.300 0.048 0.000 1.048 315 V CB 1.275 33.114 31.823 0.027 0.000 1.092 315 V HN 0.755 nan 8.190 nan 0.000 0.447 316 Q N 1.370 121.176 119.800 0.011 0.000 2.432 316 Q HA 0.526 4.864 4.340 -0.003 0.000 0.264 316 Q C 0.521 176.527 176.000 0.011 0.000 1.035 316 Q CA 0.249 56.057 55.803 0.008 0.000 0.908 316 Q CB 0.709 29.449 28.738 0.004 0.000 1.280 316 Q HN 1.191 nan 8.270 nan 0.000 0.455 317 A N 1.458 124.285 122.820 0.012 0.000 2.566 317 A HA 0.337 4.655 4.320 -0.003 0.000 0.245 317 A C 1.250 178.845 177.584 0.019 0.000 1.056 317 A CA 0.666 52.713 52.037 0.016 0.000 0.757 317 A CB -0.845 18.165 19.000 0.016 0.000 0.979 317 A HN 1.058 nan 8.150 nan 0.000 0.508 318 G N 1.458 110.272 108.800 0.023 0.000 2.162 318 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.260 318 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.260 318 G C 0.042 174.956 174.900 0.024 0.000 0.976 318 G CA 0.455 45.572 45.100 0.028 0.000 0.655 318 G HN 0.830 nan 8.290 nan 0.000 0.533 319 E N 0.517 120.725 120.200 0.012 0.000 2.319 319 E HA 0.551 4.899 4.350 -0.003 0.000 0.268 319 E C 0.097 176.681 176.600 -0.027 0.000 1.050 319 E CA -0.153 56.250 56.400 0.005 0.000 0.878 319 E CB 1.416 31.118 29.700 0.003 0.000 1.066 319 E HN 0.188 nan 8.360 nan 0.000 0.406 320 S N 1.543 117.223 115.700 -0.033 0.000 2.578 320 S HA 0.298 4.767 4.470 -0.003 0.000 0.283 320 S C -0.171 174.367 174.600 -0.102 0.000 1.195 320 S CA -0.612 57.495 58.200 -0.155 0.000 1.050 320 S CB 1.427 64.567 63.200 -0.100 0.000 1.012 320 S HN 0.361 nan 8.310 nan 0.000 0.511 321 Q N 1.173 120.859 119.800 -0.189 0.000 2.347 321 Q HA 0.473 4.812 4.340 -0.003 0.000 0.271 321 Q C -1.496 174.510 176.000 0.010 0.000 1.064 321 Q CA -0.509 55.263 55.803 -0.052 0.000 0.800 321 Q CB 1.685 30.398 28.738 -0.042 0.000 1.304 321 Q HN 0.610 nan 8.270 nan 0.000 0.438 322 T N 1.416 116.061 114.554 0.152 0.000 2.855 322 T HA 0.775 5.123 4.350 -0.003 0.000 0.281 322 T C -0.518 174.299 174.700 0.195 0.000 1.007 322 T CA -0.536 61.719 62.100 0.259 0.000 1.009 322 T CB 1.509 70.583 68.868 0.344 0.000 0.983 322 T HN 0.678 nan 8.240 nan 0.000 0.455 323 G N 0.659 109.582 108.800 0.204 0.000 2.612 323 G HA2 0.676 4.635 3.960 -0.003 0.000 0.298 323 G HA3 0.676 4.635 3.960 -0.003 0.000 0.298 323 G C -1.676 173.358 174.900 0.224 0.000 1.336 323 G CA -0.610 44.610 45.100 0.200 0.000 0.953 323 G HN 0.709 nan 8.290 nan 0.000 0.482 324 V N 0.300 120.368 119.914 0.257 0.000 2.841 324 V HA 0.612 4.730 4.120 -0.003 0.000 0.310 324 V C -0.651 175.563 176.094 0.201 0.000 1.090 324 V CA -0.774 61.652 62.300 0.210 0.000 0.930 324 V CB 1.959 33.892 31.823 0.184 0.000 1.014 324 V HN 0.812 nan 8.190 nan 0.000 0.425 325 Q N 2.026 121.937 119.800 0.185 0.000 2.305 325 Q HA 0.781 5.119 4.340 -0.003 0.000 0.271 325 Q C -1.752 174.328 176.000 0.134 0.000 1.046 325 Q CA -0.613 55.305 55.803 0.191 0.000 0.798 325 Q CB 3.145 32.048 28.738 0.275 0.000 1.286 325 Q HN 0.557 nan 8.270 nan 0.000 0.435 326 V N 1.199 121.122 119.914 0.016 0.000 2.638 326 V HA 0.923 5.041 4.120 -0.003 0.000 0.306 326 V C -0.077 175.824 176.094 -0.321 0.000 1.052 326 V CA -0.427 61.783 62.300 -0.151 0.000 0.885 326 V CB 1.845 33.628 31.823 -0.066 0.000 0.999 326 V HN 0.915 nan 8.190 nan 0.000 0.424 327 G N 3.203 111.540 108.800 -0.771 0.000 2.619 327 G HA2 0.738 4.696 3.960 -0.003 0.000 0.305 327 G HA3 0.738 4.696 3.960 -0.003 0.000 0.305 327 G C -2.030 172.535 174.900 -0.558 0.000 1.330 327 G CA -0.527 44.171 45.100 -0.670 0.000 0.789 327 G HN 0.734 nan 8.290 nan 0.000 0.487 328 I N -0.025 120.491 120.570 -0.089 0.000 2.608 328 I HA 0.735 4.903 4.170 -0.003 0.000 0.295 328 I C -0.610 175.700 176.117 0.321 0.000 1.049 328 I CA -1.193 60.184 61.300 0.128 0.000 1.063 328 I CB 1.948 40.001 38.000 0.088 0.000 1.248 328 I HN 0.496 nan 8.210 nan 0.000 0.424 329 R N 6.998 127.705 120.500 0.345 0.000 2.480 329 R HA 0.385 4.723 4.340 -0.003 0.000 0.306 329 R C -1.801 174.649 176.300 0.250 0.000 0.958 329 R CA -0.497 55.767 56.100 0.274 0.000 0.861 329 R CB 1.093 31.516 30.300 0.204 0.000 1.171 329 R HN 0.799 nan 8.270 nan 0.000 0.445 330 H N 3.050 122.203 119.070 0.138 0.000 2.727 330 H HA 0.475 5.029 4.556 -0.003 0.000 0.330 330 H C -1.527 173.903 175.328 0.169 0.000 0.986 330 H CA -0.350 55.783 56.048 0.141 0.000 1.251 330 H CB 1.738 31.588 29.762 0.145 0.000 1.493 330 H HN 0.769 nan 8.280 nan 0.000 0.515 331 A N 4.971 127.594 122.820 -0.328 0.000 2.303 331 A HA 0.605 4.923 4.320 -0.003 0.000 0.317 331 A C -1.031 176.353 177.584 -0.333 0.000 1.149 331 A CA -0.468 51.400 52.037 -0.283 0.000 0.822 331 A CB 0.328 19.215 19.000 -0.188 0.000 1.131 331 A HN 0.630 nan 8.150 nan 0.000 0.493 332 F N 0.000 119.828 119.950 -0.203 0.000 2.286 332 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 332 F CA 0.000 57.928 58.000 -0.121 0.000 1.383 332 F CB 0.000 38.966 39.000 -0.056 0.000 1.145 332 F HN 0.000 nan 8.300 nan 0.000 0.574