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 2quy_1_A DATA FIRST_RESID 1 DATA SEQUENCE CSSLSIRTTD DKSLFARTMD FTMEPDSKVI IVPRNYGIRL LEKENVVINN DATA SEQUENCE SYAFVGMGST DITSPVLYDG VNEKGLMGAM LYYATFATYA DEPKKGTRGI DATA SEQUENCE NPVYVISQVL GNCVTVDDVI EKLTSYTLLN EANIILGFAP PLHYTFTDAS DATA SEQUENCE GESIVIEPDK TGITIHRKTI GVMTASPGYE WHQTNLRAYI GVTPNPPQDI DATA SEQUENCE MMGDLDLTPF GQGAGGLGLP GDFTPSARFL RVAYWKKYTE KAKNETEGVT DATA SEQUENCE NLFHILSSVN IPKGVVLTNE GKTDYTIYTS AMCAQSKNYY FKLYDNSRIS DATA SEQUENCE AVSLMAENLN SQDLITFEWD RKQDIKQLNQ 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.029 174.990 0.066 0.000 1.270 1 C CA 0.000 59.039 59.018 0.035 0.000 1.963 1 C CB 0.000 27.766 27.740 0.044 0.000 2.134 2 S N 0.604 116.315 115.700 0.017 0.000 2.564 2 S HA 0.971 5.442 4.470 0.000 0.000 0.274 2 S C -0.870 173.703 174.600 -0.045 0.000 1.124 2 S CA -0.497 57.707 58.200 0.007 0.000 0.869 2 S CB 2.020 65.224 63.200 0.007 0.000 1.105 2 S HN 1.399 nan 8.310 nan 0.000 0.472 3 S N 1.069 116.729 115.700 -0.068 0.000 2.565 3 S HA 0.874 5.345 4.470 0.000 0.000 0.269 3 S C -1.346 173.177 174.600 -0.129 0.000 1.153 3 S CA -0.996 57.120 58.200 -0.140 0.000 0.835 3 S CB 1.082 64.284 63.200 0.002 0.000 1.122 3 S HN 1.259 nan 8.310 nan 0.000 0.462 4 L N -0.978 120.120 121.223 -0.208 0.000 2.671 4 L HA 0.949 5.289 4.340 0.000 0.000 0.259 4 L C -0.934 175.932 176.870 -0.007 0.000 1.021 4 L CA -0.929 53.865 54.840 -0.078 0.000 0.871 4 L CB 1.588 43.585 42.059 -0.104 0.000 1.472 4 L HN 0.938 nan 8.230 nan 0.000 0.410 5 S N 0.828 116.593 115.700 0.108 0.000 2.607 5 S HA 0.928 5.398 4.470 0.000 0.000 0.303 5 S C -0.425 174.200 174.600 0.041 0.000 1.086 5 S CA -0.590 57.693 58.200 0.138 0.000 0.995 5 S CB 1.960 65.287 63.200 0.211 0.000 1.084 5 S HN 1.003 nan 8.310 nan 0.000 0.507 6 I N -1.810 118.777 120.570 0.028 0.000 3.174 6 I HA 0.859 5.029 4.170 0.000 0.000 0.313 6 I C -1.010 175.111 176.117 0.007 0.000 1.155 6 I CA -1.389 59.912 61.300 0.001 0.000 0.977 6 I CB 2.170 40.156 38.000 -0.024 0.000 1.248 6 I HN 0.673 nan 8.210 nan 0.000 0.453 7 R N 1.565 122.063 120.500 -0.002 0.000 2.599 7 R HA 0.645 4.985 4.340 0.000 0.000 0.295 7 R C -0.565 175.729 176.300 -0.011 0.000 0.963 7 R CA -0.098 56.002 56.100 -0.001 0.000 0.883 7 R CB 1.835 32.136 30.300 0.001 0.000 1.171 7 R HN 0.956 nan 8.270 nan 0.000 0.450 8 T N -0.799 113.748 114.554 -0.012 0.000 2.881 8 T HA 0.180 4.531 4.350 0.000 0.000 0.278 8 T C 1.103 175.796 174.700 -0.012 0.000 0.982 8 T CA -0.046 62.044 62.100 -0.018 0.000 0.989 8 T CB 1.362 70.217 68.868 -0.022 0.000 1.058 8 T HN 0.695 nan 8.240 nan 0.000 0.529 9 T N -2.215 112.331 114.554 -0.012 0.000 3.113 9 T HA 0.017 4.367 4.350 0.000 0.000 0.256 9 T C 0.853 175.549 174.700 -0.007 0.000 1.131 9 T CA 0.575 62.669 62.100 -0.008 0.000 1.074 9 T CB -0.479 68.384 68.868 -0.008 0.000 0.944 9 T HN 0.783 nan 8.240 nan 0.000 0.516 10 D N 0.908 121.303 120.400 -0.008 0.000 2.460 10 D HA 0.078 4.718 4.640 0.000 0.000 0.229 10 D C 0.042 176.340 176.300 -0.002 0.000 1.170 10 D CA -0.447 53.550 54.000 -0.005 0.000 0.827 10 D CB -0.802 39.995 40.800 -0.006 0.000 0.973 10 D HN 0.280 nan 8.370 nan 0.000 0.496 11 D N 0.080 120.479 120.400 -0.002 0.000 2.835 11 D HA -0.142 4.498 4.640 0.000 0.000 0.230 11 D C -0.549 175.753 176.300 0.004 0.000 1.130 11 D CA 0.693 54.694 54.000 0.001 0.000 0.738 11 D CB -0.699 40.102 40.800 0.002 0.000 1.090 11 D HN 0.499 nan 8.370 nan 0.000 0.433 12 K N -0.012 120.390 120.400 0.004 0.000 2.208 12 K HA 0.570 4.890 4.320 0.000 0.000 0.247 12 K C -0.275 176.333 176.600 0.013 0.000 0.953 12 K CA -0.538 55.755 56.287 0.010 0.000 0.837 12 K CB 1.977 34.482 32.500 0.009 0.000 1.131 12 K HN -0.182 nan 8.250 nan 0.000 0.431 13 S N 1.706 117.421 115.700 0.026 0.000 2.472 13 S HA 0.573 5.043 4.470 0.000 0.000 0.303 13 S C -1.060 173.575 174.600 0.058 0.000 1.099 13 S CA -0.717 57.506 58.200 0.038 0.000 1.077 13 S CB 0.629 63.854 63.200 0.043 0.000 1.031 13 S HN 0.291 nan 8.310 nan 0.000 0.487 14 L N 2.773 124.034 121.223 0.062 0.000 2.350 14 L HA 0.747 5.087 4.340 0.000 0.000 0.260 14 L C -0.965 176.000 176.870 0.157 0.000 1.015 14 L CA -0.560 54.329 54.840 0.082 0.000 0.821 14 L CB 1.536 43.588 42.059 -0.011 0.000 1.370 14 L HN 0.676 nan 8.230 nan 0.000 0.416 15 F N 1.000 120.955 119.950 0.007 0.000 2.591 15 F HA 0.892 5.420 4.527 0.002 0.000 0.309 15 F C -1.062 174.758 175.800 0.034 0.000 1.098 15 F CA -0.502 57.509 58.000 0.019 0.000 0.937 15 F CB 1.750 40.774 39.000 0.039 0.000 1.250 15 F HN 0.590 nan 8.300 nan 0.000 0.447 16 A N 4.438 126.665 122.820 -0.988 0.000 2.556 16 A HA 0.957 5.277 4.320 0.000 0.000 0.294 16 A C -1.554 175.559 177.584 -0.785 0.000 1.091 16 A CA -0.925 50.731 52.037 -0.636 0.000 0.704 16 A CB 2.000 20.893 19.000 -0.179 0.000 1.300 16 A HN 1.024 nan 8.150 nan 0.000 0.406 17 R N -0.864 119.437 120.500 -0.331 0.000 2.739 17 R HA 0.761 5.101 4.340 0.000 0.000 0.271 17 R C -0.692 175.533 176.300 -0.125 0.000 1.010 17 R CA -0.031 55.942 56.100 -0.213 0.000 0.897 17 R CB 0.635 30.879 30.300 -0.094 0.000 1.236 17 R HN 0.766 nan 8.270 nan 0.000 0.466 18 T N -0.808 113.659 114.554 -0.145 0.000 2.928 18 T HA 0.577 4.927 4.350 0.000 0.000 0.284 18 T C -0.118 174.398 174.700 -0.307 0.000 1.008 18 T CA -0.867 61.104 62.100 -0.216 0.000 1.057 18 T CB 1.147 69.932 68.868 -0.139 0.000 1.018 18 T HN 0.620 nan 8.240 nan 0.000 0.493 19 M N 2.951 122.222 119.600 -0.548 0.000 2.072 19 M HA 0.436 4.916 4.480 0.000 0.000 0.331 19 M C -1.889 174.204 176.300 -0.345 0.000 1.004 19 M CA -0.649 54.331 55.300 -0.533 0.000 0.952 19 M CB 0.592 32.560 32.600 -1.053 0.000 1.511 19 M HN 0.485 nan 8.290 nan 0.000 0.422 20 D N 5.327 125.604 120.400 -0.204 0.000 2.344 20 D HA 0.558 5.198 4.640 0.000 0.000 0.239 20 D C -1.359 174.890 176.300 -0.086 0.000 1.064 20 D CA 0.312 54.201 54.000 -0.186 0.000 0.829 20 D CB 1.223 41.943 40.800 -0.133 0.000 1.129 20 D HN 0.524 nan 8.370 nan 0.000 0.506 21 F N -0.295 119.396 119.950 -0.432 0.000 2.789 21 F HA 0.235 4.762 4.527 0.001 0.000 0.319 21 F C 1.041 176.633 175.800 -0.347 0.000 1.168 21 F CA -0.673 57.108 58.000 -0.365 0.000 0.934 21 F CB 1.395 40.212 39.000 -0.304 0.000 1.375 21 F HN 0.150 nan 8.300 nan 0.000 0.480 22 T N -1.154 113.099 114.554 -0.503 0.000 3.040 22 T HA 0.385 4.735 4.350 0.000 0.000 0.250 22 T C -0.192 174.523 174.700 0.025 0.000 1.058 22 T CA 0.381 62.342 62.100 -0.232 0.000 0.988 22 T CB -0.196 68.470 68.868 -0.337 0.000 0.993 22 T HN 0.410 nan 8.240 nan 0.000 0.519 23 M N -0.650 119.047 119.600 0.161 0.000 2.682 23 M HA 0.626 5.107 4.480 0.000 0.000 0.272 23 M C -1.954 174.489 176.300 0.238 0.000 1.232 23 M CA -0.891 54.540 55.300 0.218 0.000 0.849 23 M CB 1.519 34.228 32.600 0.183 0.000 1.695 23 M HN -0.215 nan 8.290 nan 0.000 0.481 24 E N 2.383 122.701 120.200 0.197 0.000 2.256 24 E HA 0.451 4.801 4.350 0.000 0.000 0.243 24 E C -2.418 174.228 176.600 0.076 0.000 0.925 24 E CA -1.782 54.720 56.400 0.170 0.000 0.748 24 E CB 0.745 30.602 29.700 0.261 0.000 1.206 24 E HN 0.514 nan 8.360 nan 0.000 0.428 25 P HA -0.003 nan 4.420 nan 0.000 0.272 25 P C -0.252 177.003 177.300 -0.076 0.000 1.230 25 P CA -0.374 62.721 63.100 -0.008 0.000 0.788 25 P CB 0.696 32.385 31.700 -0.018 0.000 0.949 26 D N 0.642 120.983 120.400 -0.099 0.000 2.455 26 D HA 0.098 4.738 4.640 0.000 0.000 0.265 26 D C -0.600 175.551 176.300 -0.247 0.000 1.284 26 D CA 0.795 54.682 54.000 -0.188 0.000 0.944 26 D CB -0.126 40.594 40.800 -0.133 0.000 1.121 26 D HN 0.146 nan 8.370 nan 0.000 0.525 27 S N 3.235 118.636 115.700 -0.498 0.000 2.568 27 S HA 0.762 5.232 4.470 0.000 0.000 0.293 27 S C -0.588 173.480 174.600 -0.887 0.000 1.089 27 S CA -1.036 56.844 58.200 -0.534 0.000 0.945 27 S CB 2.006 65.039 63.200 -0.279 0.000 1.077 27 S HN 0.601 nan 8.310 nan 0.000 0.485 28 K N -0.917 119.175 120.400 -0.513 0.000 2.615 28 K HA 0.520 4.841 4.320 0.000 0.000 0.291 28 K C -1.813 174.660 176.600 -0.212 0.000 1.017 28 K CA -0.915 55.160 56.287 -0.354 0.000 0.882 28 K CB 0.598 32.939 32.500 -0.265 0.000 1.522 28 K HN 0.314 nan 8.250 nan 0.000 0.412 29 V N 2.122 121.970 119.914 -0.109 0.000 2.488 29 V HA 0.289 4.409 4.120 0.000 0.000 0.277 29 V C -0.037 176.023 176.094 -0.058 0.000 1.046 29 V CA -0.232 61.976 62.300 -0.154 0.000 0.986 29 V CB 0.310 32.095 31.823 -0.065 0.000 0.989 29 V HN 0.496 nan 8.190 nan 0.000 0.475 30 I N 6.121 126.583 120.570 -0.180 0.000 2.406 30 I HA 0.477 4.647 4.170 0.000 0.000 0.290 30 I C -0.396 175.606 176.117 -0.192 0.000 0.999 30 I CA -0.401 60.791 61.300 -0.179 0.000 1.124 30 I CB 1.930 39.786 38.000 -0.239 0.000 1.289 30 I HN 0.404 nan 8.210 nan 0.000 0.441 31 I N 6.626 127.100 120.570 -0.160 0.000 2.312 31 I HA 0.257 4.427 4.170 0.000 0.000 0.290 31 I C -0.368 175.508 176.117 -0.401 0.000 1.008 31 I CA -0.704 60.464 61.300 -0.221 0.000 1.226 31 I CB 1.532 39.494 38.000 -0.064 0.000 1.371 31 I HN 0.225 nan 8.210 nan 0.000 0.468 32 V N 9.432 128.943 119.914 -0.671 0.000 2.364 32 V HA 0.289 4.410 4.120 0.000 0.000 0.272 32 V C -1.844 173.907 176.094 -0.571 0.000 1.036 32 V CA -1.472 60.325 62.300 -0.837 0.000 0.880 32 V CB 0.930 31.922 31.823 -1.384 0.000 0.991 32 V HN 0.580 nan 8.190 nan 0.000 0.460 33 P HA 0.310 nan 4.420 nan 0.000 0.276 33 P C -0.349 176.937 177.300 -0.024 0.000 1.261 33 P CA -0.797 62.231 63.100 -0.121 0.000 0.800 33 P CB 0.977 32.648 31.700 -0.048 0.000 1.066 34 R N 0.749 121.268 120.500 0.031 0.000 2.756 34 R HA 0.048 4.388 4.340 0.000 0.000 0.264 34 R C 0.813 177.152 176.300 0.065 0.000 1.026 34 R CA 0.224 56.361 56.100 0.063 0.000 1.121 34 R CB -0.633 29.701 30.300 0.057 0.000 0.999 34 R HN 0.515 nan 8.270 nan 0.000 0.449 35 N N 0.219 118.952 118.700 0.054 0.000 2.714 35 N HA -0.291 4.449 4.740 0.000 0.000 0.250 35 N C 0.002 175.536 175.510 0.041 0.000 1.117 35 N CA 1.271 54.338 53.050 0.028 0.000 0.719 35 N CB -1.327 37.161 38.487 0.002 0.000 1.081 35 N HN 0.674 nan 8.380 nan 0.000 0.557 36 Y N 0.712 120.988 120.300 -0.040 0.000 2.231 36 Y HA 0.205 4.755 4.550 0.001 0.000 0.294 36 Y C 1.541 177.413 175.900 -0.047 0.000 1.120 36 Y CA 2.011 60.079 58.100 -0.053 0.000 1.141 36 Y CB 0.180 38.592 38.460 -0.080 0.000 1.022 36 Y HN 0.348 nan 8.280 nan 0.000 0.523 37 G N 1.336 110.188 108.800 0.086 0.000 2.907 37 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 37 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 37 G C -1.483 173.448 174.900 0.052 0.000 1.115 37 G CA -0.360 44.735 45.100 -0.007 0.000 0.760 37 G HN 0.205 nan 8.290 nan 0.000 0.620 38 I N 2.339 122.898 120.570 -0.018 0.000 2.569 38 I HA 0.456 4.626 4.170 0.000 0.000 0.290 38 I C 0.598 176.550 176.117 -0.275 0.000 1.088 38 I CA -1.081 60.149 61.300 -0.117 0.000 1.047 38 I CB 1.891 39.851 38.000 -0.067 0.000 1.237 38 I HN 0.531 nan 8.210 nan 0.000 0.421 39 R N 4.099 124.327 120.500 -0.454 0.000 2.643 39 R HA 0.237 4.578 4.340 0.000 0.000 0.270 39 R C 0.929 176.896 176.300 -0.555 0.000 1.061 39 R CA -0.142 55.690 56.100 -0.447 0.000 1.107 39 R CB 0.999 31.055 30.300 -0.407 0.000 0.999 39 R HN 0.605 nan 8.270 nan 0.000 0.460 40 L N 1.636 122.689 121.223 -0.283 0.000 2.202 40 L HA 0.135 4.475 4.340 0.000 0.000 0.205 40 L C 0.560 177.421 176.870 -0.015 0.000 1.083 40 L CA 0.954 55.665 54.840 -0.215 0.000 0.790 40 L CB 0.067 41.984 42.059 -0.236 0.000 0.942 40 L HN 0.288 nan 8.230 nan 0.000 0.452 41 L N -1.235 119.998 121.223 0.016 0.000 2.388 41 L HA 0.271 4.611 4.340 0.000 0.000 0.264 41 L C 0.706 177.655 176.870 0.131 0.000 0.998 41 L CA -0.598 54.300 54.840 0.097 0.000 0.817 41 L CB 2.258 44.334 42.059 0.029 0.000 1.338 41 L HN -0.202 nan 8.230 nan 0.000 0.414 42 E N 0.870 121.164 120.200 0.156 0.000 2.150 42 E HA -0.098 4.252 4.350 0.000 0.000 0.193 42 E C 1.079 177.717 176.600 0.062 0.000 0.985 42 E CA 1.230 57.704 56.400 0.124 0.000 0.814 42 E CB 0.235 29.984 29.700 0.081 0.000 0.752 42 E HN 0.440 nan 8.360 nan 0.000 0.466 43 K N 0.332 120.759 120.400 0.044 0.000 2.444 43 K HA 0.099 4.419 4.320 0.000 0.000 0.193 43 K C 0.340 176.951 176.600 0.019 0.000 1.024 43 K CA 0.216 56.520 56.287 0.028 0.000 1.077 43 K CB 0.519 33.034 32.500 0.025 0.000 0.833 43 K HN 0.073 nan 8.250 nan 0.000 0.517 44 E N 0.209 120.419 120.200 0.016 0.000 2.277 44 E HA 0.216 4.566 4.350 0.000 0.000 0.266 44 E C -0.165 176.430 176.600 -0.008 0.000 0.901 44 E CA -0.556 55.846 56.400 0.003 0.000 0.782 44 E CB 1.365 31.065 29.700 -0.001 0.000 1.228 44 E HN -0.014 nan 8.360 nan 0.000 0.424 45 N N 0.194 118.886 118.700 -0.014 0.000 2.461 45 N HA 0.007 4.747 4.740 0.000 0.000 0.188 45 N C 0.101 175.589 175.510 -0.038 0.000 1.134 45 N CA 0.241 53.277 53.050 -0.024 0.000 0.878 45 N CB 0.327 38.801 38.487 -0.021 0.000 0.972 45 N HN 0.159 nan 8.380 nan 0.000 0.456 46 V N 1.908 121.799 119.914 -0.038 0.000 2.529 46 V HA 0.025 4.145 4.120 0.000 0.000 0.292 46 V C 0.447 176.497 176.094 -0.073 0.000 1.028 46 V CA 0.047 62.320 62.300 -0.046 0.000 1.074 46 V CB 1.179 32.981 31.823 -0.035 0.000 0.958 46 V HN -0.165 nan 8.190 nan 0.000 0.481 47 V N 6.450 126.320 119.914 -0.073 0.000 2.487 47 V HA 0.432 4.552 4.120 0.000 0.000 0.298 47 V C -0.156 175.895 176.094 -0.072 0.000 1.028 47 V CA -0.658 61.586 62.300 -0.093 0.000 0.860 47 V CB 1.851 33.616 31.823 -0.098 0.000 0.991 47 V HN 0.584 nan 8.190 nan 0.000 0.427 48 I N 3.851 124.378 120.570 -0.072 0.000 2.342 48 I HA 0.263 4.433 4.170 0.000 0.000 0.291 48 I C 0.445 176.544 176.117 -0.030 0.000 1.010 48 I CA -0.411 60.866 61.300 -0.038 0.000 1.308 48 I CB 0.764 38.753 38.000 -0.018 0.000 1.400 48 I HN 0.639 nan 8.210 nan 0.000 0.488 49 N N 6.466 125.148 118.700 -0.030 0.000 2.483 49 N HA 0.007 4.747 4.740 0.000 0.000 0.264 49 N C -0.227 175.275 175.510 -0.014 0.000 1.197 49 N CA -0.100 52.935 53.050 -0.025 0.000 0.927 49 N CB 0.468 38.931 38.487 -0.039 0.000 1.065 49 N HN 0.555 nan 8.380 nan 0.000 0.461 50 N N 1.971 120.687 118.700 0.027 0.000 2.455 50 N HA 0.090 4.830 4.740 0.000 0.000 0.280 50 N C -0.107 175.378 175.510 -0.042 0.000 1.055 50 N CA -0.400 52.672 53.050 0.036 0.000 0.961 50 N CB 1.449 40.051 38.487 0.193 0.000 1.121 50 N HN 0.359 nan 8.380 nan 0.000 0.476 51 S N 1.299 116.870 115.700 -0.215 0.000 2.402 51 S HA -0.037 4.434 4.470 0.000 0.000 0.229 51 S C -0.212 174.202 174.600 -0.309 0.000 1.021 51 S CA 0.946 58.900 58.200 -0.410 0.000 0.974 51 S CB -0.349 62.357 63.200 -0.823 0.000 0.800 51 S HN 0.631 nan 8.310 nan 0.000 0.484 52 Y N 0.380 120.750 120.300 0.118 0.000 2.429 52 Y HA 0.700 5.250 4.550 0.000 0.000 0.342 52 Y C 0.253 176.286 175.900 0.221 0.000 1.004 52 Y CA -2.182 56.003 58.100 0.141 0.000 1.075 52 Y CB 0.592 39.131 38.460 0.132 0.000 1.214 52 Y HN 0.012 nan 8.280 nan 0.000 0.455 53 A N 3.389 126.397 122.820 0.312 0.000 2.351 53 A HA 0.722 5.043 4.320 0.000 0.000 0.257 53 A C -0.906 176.837 177.584 0.266 0.000 1.087 53 A CA -0.074 52.049 52.037 0.143 0.000 0.798 53 A CB -0.318 18.712 19.000 0.051 0.000 1.033 53 A HN 0.685 nan 8.150 nan 0.000 0.488 54 F N -0.711 119.262 119.950 0.037 0.000 2.668 54 F HA 0.705 5.232 4.527 0.000 0.000 0.309 54 F C -1.012 174.774 175.800 -0.022 0.000 1.117 54 F CA -1.250 56.765 58.000 0.025 0.000 0.951 54 F CB 1.271 40.299 39.000 0.047 0.000 1.323 54 F HN 0.523 nan 8.300 nan 0.000 0.451 55 V N 0.911 120.914 119.914 0.148 0.000 2.823 55 V HA 1.021 5.141 4.120 0.000 0.000 0.312 55 V C -0.422 175.601 176.094 -0.118 0.000 1.072 55 V CA 0.245 62.520 62.300 -0.041 0.000 0.937 55 V CB 1.571 33.362 31.823 -0.053 0.000 1.013 55 V HN 1.602 nan 8.190 nan 0.000 0.430 56 G N 4.293 112.849 108.800 -0.407 0.000 2.342 56 G HA2 0.455 4.416 3.960 0.000 0.000 0.297 56 G HA3 0.455 4.416 3.960 0.000 0.000 0.297 56 G C -1.743 172.749 174.900 -0.681 0.000 1.313 56 G CA -0.817 43.859 45.100 -0.708 0.000 0.830 56 G HN 0.830 nan 8.290 nan 0.000 0.506 57 M N 0.576 119.914 119.600 -0.437 0.000 2.249 57 M HA 0.717 5.197 4.480 0.000 0.000 0.351 57 M C 0.545 176.545 176.300 -0.499 0.000 1.180 57 M CA 0.713 55.814 55.300 -0.332 0.000 1.127 57 M CB 1.016 33.525 32.600 -0.151 0.000 1.546 57 M HN 1.431 nan 8.290 nan 0.000 0.461 58 G N 0.862 109.244 108.800 -0.698 0.000 2.490 58 G HA2 0.511 4.471 3.960 0.000 0.000 0.308 58 G HA3 0.511 4.471 3.960 0.000 0.000 0.308 58 G C -1.964 172.504 174.900 -0.718 0.000 1.286 58 G CA -0.547 43.847 45.100 -1.176 0.000 0.825 58 G HN 0.723 nan 8.290 nan 0.000 0.479 59 S N -1.515 113.899 115.700 -0.478 0.000 2.536 59 S HA 0.641 5.112 4.470 0.000 0.000 0.298 59 S C 0.745 175.268 174.600 -0.130 0.000 1.083 59 S CA 0.462 58.547 58.200 -0.191 0.000 0.995 59 S CB 1.541 64.725 63.200 -0.026 0.000 1.058 59 S HN 1.422 nan 8.310 nan 0.000 0.488 60 T N 0.146 114.637 114.554 -0.106 0.000 3.176 60 T HA 0.292 4.642 4.350 0.000 0.000 0.263 60 T C 0.121 174.803 174.700 -0.030 0.000 1.021 60 T CA -0.249 61.812 62.100 -0.065 0.000 0.905 60 T CB -0.064 68.754 68.868 -0.085 0.000 1.057 60 T HN 0.434 nan 8.240 nan 0.000 0.558 61 D N 1.781 122.164 120.400 -0.029 0.000 2.317 61 D HA 0.202 4.842 4.640 0.000 0.000 0.211 61 D C 1.136 177.437 176.300 0.001 0.000 0.966 61 D CA 0.333 54.322 54.000 -0.019 0.000 0.876 61 D CB 0.197 40.982 40.800 -0.025 0.000 0.927 61 D HN 0.730 nan 8.370 nan 0.000 0.519 62 I N -3.669 116.914 120.570 0.020 0.000 3.573 62 I HA 0.289 4.459 4.170 0.000 0.000 0.285 62 I C 1.386 177.565 176.117 0.103 0.000 1.203 62 I CA -0.766 60.565 61.300 0.050 0.000 1.033 62 I CB 0.602 38.615 38.000 0.022 0.000 1.348 62 I HN -0.435 nan 8.210 nan 0.000 0.525 63 T N 0.439 115.081 114.554 0.146 0.000 2.720 63 T HA -0.045 4.305 4.350 0.000 0.000 0.268 63 T C 0.790 175.570 174.700 0.133 0.000 1.037 63 T CA 1.501 63.673 62.100 0.120 0.000 1.144 63 T CB -0.309 68.623 68.868 0.106 0.000 0.864 63 T HN 0.629 nan 8.240 nan 0.000 0.444 64 S N 1.015 116.842 115.700 0.212 0.000 2.600 64 S HA 0.477 4.948 4.470 0.000 0.000 0.300 64 S C -2.742 172.010 174.600 0.254 0.000 1.087 64 S CA -1.429 56.880 58.200 0.181 0.000 0.965 64 S CB 1.891 65.070 63.200 -0.034 0.000 1.089 64 S HN 0.111 nan 8.310 nan 0.000 0.496 65 P HA 0.097 nan 4.420 nan 0.000 0.265 65 P C -1.029 176.388 177.300 0.194 0.000 1.193 65 P CA -0.063 63.084 63.100 0.080 0.000 0.765 65 P CB 0.315 31.977 31.700 -0.063 0.000 0.823 66 V N 5.376 125.350 119.914 0.099 0.000 2.328 66 V HA 0.174 4.294 4.120 0.000 0.000 0.278 66 V C 0.448 176.516 176.094 -0.042 0.000 1.021 66 V CA -0.600 61.757 62.300 0.096 0.000 0.838 66 V CB 1.100 32.939 31.823 0.027 0.000 0.999 66 V HN 0.417 nan 8.190 nan 0.000 0.447 67 L N 5.703 126.962 121.223 0.059 0.000 2.289 67 L HA 0.394 4.734 4.340 0.000 0.000 0.285 67 L C 0.578 177.528 176.870 0.134 0.000 1.049 67 L CA -0.048 54.787 54.840 -0.009 0.000 0.804 67 L CB 1.364 43.509 42.059 0.143 0.000 1.195 67 L HN 0.625 nan 8.230 nan 0.000 0.428 68 Y N 0.901 121.287 120.300 0.144 0.000 2.420 68 Y HA 0.014 4.565 4.550 0.001 0.000 0.292 68 Y C 0.684 176.715 175.900 0.218 0.000 1.119 68 Y CA -0.817 57.389 58.100 0.177 0.000 1.229 68 Y CB -0.056 38.548 38.460 0.241 0.000 1.026 68 Y HN 0.663 nan 8.280 nan 0.000 0.554 69 D N -3.218 117.404 120.400 0.370 0.000 2.710 69 D HA 0.564 5.205 4.640 0.000 0.000 0.276 69 D C -0.237 176.259 176.300 0.326 0.000 1.267 69 D CA -0.474 53.746 54.000 0.366 0.000 0.772 69 D CB 1.466 42.589 40.800 0.539 0.000 1.299 69 D HN 0.181 nan 8.370 nan 0.000 0.421 70 G N -1.363 107.644 108.800 0.345 0.000 2.315 70 G HA2 0.500 4.461 3.960 0.000 0.000 0.294 70 G HA3 0.500 4.461 3.960 0.000 0.000 0.294 70 G C -2.077 172.999 174.900 0.293 0.000 1.300 70 G CA -0.197 45.103 45.100 0.334 0.000 0.843 70 G HN 1.093 nan 8.290 nan 0.000 0.527 71 V N 0.823 120.906 119.914 0.283 0.000 2.841 71 V HA 0.729 4.850 4.120 0.000 0.000 0.310 71 V C -0.773 175.446 176.094 0.209 0.000 1.090 71 V CA -0.454 61.977 62.300 0.218 0.000 0.930 71 V CB 1.863 33.828 31.823 0.236 0.000 1.014 71 V HN 1.414 nan 8.190 nan 0.000 0.425 72 N N 3.386 122.176 118.700 0.150 0.000 2.530 72 N HA 0.308 5.048 4.740 0.000 0.000 0.283 72 N C 0.613 176.168 175.510 0.075 0.000 1.238 72 N CA -0.017 53.132 53.050 0.166 0.000 0.971 72 N CB 0.672 39.245 38.487 0.144 0.000 1.195 72 N HN 0.782 nan 8.380 nan 0.000 0.583 73 E N -1.369 118.866 120.200 0.059 0.000 2.478 73 E HA -0.031 4.319 4.350 0.000 0.000 0.198 73 E C 0.169 176.720 176.600 -0.081 0.000 1.046 73 E CA 0.635 57.042 56.400 0.011 0.000 0.870 73 E CB -0.079 29.653 29.700 0.053 0.000 0.818 73 E HN 0.324 nan 8.360 nan 0.000 0.527 74 K N 0.139 120.425 120.400 -0.189 0.000 2.373 74 K HA 0.167 4.487 4.320 0.000 0.000 0.202 74 K C 0.899 177.426 176.600 -0.122 0.000 1.025 74 K CA 0.455 56.603 56.287 -0.232 0.000 1.115 74 K CB 1.050 33.262 32.500 -0.481 0.000 0.858 74 K HN 0.325 nan 8.250 nan 0.000 0.525 75 G N 1.665 110.432 108.800 -0.056 0.000 2.143 75 G HA2 -0.253 3.707 3.960 0.000 0.000 0.249 75 G HA3 -0.253 3.707 3.960 0.000 0.000 0.249 75 G C -0.185 174.716 174.900 0.001 0.000 0.981 75 G CA 0.078 45.174 45.100 -0.007 0.000 0.665 75 G HN 0.269 nan 8.290 nan 0.000 0.528 76 L N 1.281 122.494 121.223 -0.017 0.000 2.319 76 L HA 0.799 5.139 4.340 0.000 0.000 0.280 76 L C 0.507 177.408 176.870 0.052 0.000 1.099 76 L CA -0.163 54.680 54.840 0.005 0.000 0.828 76 L CB 0.573 42.616 42.059 -0.026 0.000 1.150 76 L HN 0.252 nan 8.230 nan 0.000 0.442 77 M N 4.265 123.892 119.600 0.046 0.000 2.598 77 M HA 0.827 5.307 4.480 0.000 0.000 0.317 77 M C 0.171 176.390 176.300 -0.135 0.000 1.179 77 M CA -0.504 54.797 55.300 0.002 0.000 0.936 77 M CB 2.174 34.778 32.600 0.007 0.000 1.713 77 M HN 0.727 nan 8.290 nan 0.000 0.460 78 G N 0.542 109.185 108.800 -0.262 0.000 2.559 78 G HA2 0.837 4.797 3.960 0.000 0.000 0.291 78 G HA3 0.837 4.797 3.960 0.000 0.000 0.291 78 G C -2.455 172.204 174.900 -0.401 0.000 1.424 78 G CA -0.490 44.251 45.100 -0.599 0.000 0.786 78 G HN 0.961 nan 8.290 nan 0.000 0.485 79 A N -0.131 122.421 122.820 -0.447 0.000 2.589 79 A HA 0.764 5.084 4.320 0.000 0.000 0.296 79 A C -0.452 177.109 177.584 -0.039 0.000 1.062 79 A CA -0.357 51.672 52.037 -0.014 0.000 0.686 79 A CB 1.430 20.613 19.000 0.305 0.000 1.282 79 A HN 1.806 nan 8.150 nan 0.000 0.404 80 M N 1.203 120.869 119.600 0.110 0.000 2.238 80 M HA 0.853 5.334 4.480 0.000 0.000 0.350 80 M C -1.668 174.660 176.300 0.047 0.000 1.138 80 M CA -0.354 54.972 55.300 0.044 0.000 1.040 80 M CB 0.715 33.410 32.600 0.160 0.000 1.639 80 M HN 0.385 nan 8.290 nan 0.000 0.451 81 L N 2.790 124.028 121.223 0.025 0.000 2.333 81 L HA 0.562 4.903 4.340 0.000 0.000 0.263 81 L C -0.688 176.366 176.870 0.307 0.000 1.014 81 L CA -0.510 54.441 54.840 0.184 0.000 0.820 81 L CB 1.440 43.619 42.059 0.200 0.000 1.352 81 L HN 0.552 nan 8.230 nan 0.000 0.421 82 Y N 1.078 121.474 120.300 0.159 0.000 2.683 82 Y HA -0.027 4.523 4.550 0.001 0.000 0.340 82 Y C -0.195 175.790 175.900 0.142 0.000 1.245 82 Y CA 0.954 59.154 58.100 0.167 0.000 1.485 82 Y CB 0.175 38.738 38.460 0.173 0.000 1.328 82 Y HN 0.414 nan 8.280 nan 0.000 0.603 83 Y N 2.615 122.778 120.300 -0.229 0.000 2.712 83 Y HA 0.548 5.098 4.550 -0.000 0.000 0.287 83 Y C -0.267 175.552 175.900 -0.135 0.000 0.944 83 Y CA -1.117 56.793 58.100 -0.317 0.000 1.122 83 Y CB -0.325 37.855 38.460 -0.466 0.000 1.182 83 Y HN 0.657 nan 8.280 nan 0.000 0.632 84 A N 0.971 123.775 122.820 -0.028 0.000 2.498 84 A HA 0.429 4.749 4.320 0.000 0.000 0.239 84 A C 1.401 178.925 177.584 -0.100 0.000 1.068 84 A CA 1.153 53.159 52.037 -0.052 0.000 0.766 84 A CB -0.226 18.851 19.000 0.127 0.000 1.003 84 A HN 1.469 nan 8.150 nan 0.000 0.497 85 T N -1.281 113.154 114.554 -0.197 0.000 7.679 85 T HA -0.279 4.071 4.350 0.000 0.000 0.300 85 T C 0.550 174.871 174.700 -0.631 0.000 2.098 85 T CA 2.386 64.276 62.100 -0.351 0.000 3.313 85 T CB -2.436 66.222 68.868 -0.350 0.000 1.898 85 T HN 0.862 nan 8.240 nan 0.000 1.144 86 F N 1.665 121.284 119.950 -0.552 0.000 2.557 86 F HA 0.733 5.260 4.527 -0.000 0.000 0.278 86 F C 1.917 177.414 175.800 -0.506 0.000 1.051 86 F CA 0.059 57.647 58.000 -0.687 0.000 1.357 86 F CB -0.074 38.118 39.000 -1.347 0.000 1.104 86 F HN 0.505 nan 8.300 nan 0.000 0.654 87 A N 0.920 123.561 122.820 -0.298 0.000 2.546 87 A HA 0.405 4.726 4.320 0.000 0.000 0.243 87 A C 0.318 177.676 177.584 -0.377 0.000 1.063 87 A CA 0.914 52.882 52.037 -0.115 0.000 0.757 87 A CB -0.434 18.507 19.000 -0.099 0.000 0.991 87 A HN 0.257 nan 8.150 nan 0.000 0.503 88 T N 1.614 115.956 114.554 -0.354 0.000 3.032 88 T HA 0.644 4.994 4.350 0.000 0.000 0.312 88 T C -1.250 173.331 174.700 -0.199 0.000 1.078 88 T CA -0.527 61.361 62.100 -0.353 0.000 1.028 88 T CB 0.524 69.305 68.868 -0.145 0.000 1.091 88 T HN 0.488 nan 8.240 nan 0.000 0.457 89 Y N 1.454 121.806 120.300 0.085 0.000 2.598 89 Y HA 0.828 5.378 4.550 0.000 0.000 0.340 89 Y C 0.576 176.518 175.900 0.070 0.000 1.038 89 Y CA -1.391 56.764 58.100 0.091 0.000 1.100 89 Y CB 1.572 40.088 38.460 0.093 0.000 1.281 89 Y HN 1.012 nan 8.280 nan 0.000 0.488 90 A N 0.470 123.437 122.820 0.247 0.000 2.279 90 A HA 0.433 4.753 4.320 0.000 0.000 0.303 90 A C 0.338 177.996 177.584 0.124 0.000 1.108 90 A CA -0.474 51.651 52.037 0.146 0.000 0.830 90 A CB 0.301 19.372 19.000 0.118 0.000 1.106 90 A HN 0.814 nan 8.150 nan 0.000 0.493 91 D N 0.041 120.494 120.400 0.089 0.000 2.194 91 D HA 0.034 4.674 4.640 0.000 0.000 0.204 91 D C 0.058 176.394 176.300 0.061 0.000 0.964 91 D CA 1.238 55.281 54.000 0.072 0.000 0.846 91 D CB 0.330 41.164 40.800 0.056 0.000 0.962 91 D HN 0.597 nan 8.370 nan 0.000 0.490 92 E N 0.157 120.392 120.200 0.059 0.000 2.393 92 E HA 0.412 4.762 4.350 0.000 0.000 0.273 92 E C -2.608 174.026 176.600 0.057 0.000 0.918 92 E CA -2.059 54.371 56.400 0.051 0.000 0.773 92 E CB 1.728 31.453 29.700 0.041 0.000 1.275 92 E HN -0.131 nan 8.360 nan 0.000 0.451 93 P HA 0.181 nan 4.420 nan 0.000 0.275 93 P C -0.575 176.758 177.300 0.055 0.000 1.228 93 P CA -0.312 62.824 63.100 0.060 0.000 0.786 93 P CB 0.581 32.316 31.700 0.059 0.000 0.927 94 K N 2.289 122.725 120.400 0.059 0.000 2.355 94 K HA 0.077 4.397 4.320 0.000 0.000 0.270 94 K C 0.517 177.141 176.600 0.040 0.000 1.003 94 K CA -0.513 55.803 56.287 0.049 0.000 0.957 94 K CB 0.283 32.814 32.500 0.052 0.000 0.939 94 K HN 0.384 nan 8.250 nan 0.000 0.482 95 K N 1.778 122.197 120.400 0.031 0.000 2.434 95 K HA -0.163 4.157 4.320 0.000 0.000 0.266 95 K C 0.554 177.166 176.600 0.020 0.000 1.096 95 K CA 1.250 57.551 56.287 0.024 0.000 1.182 95 K CB -1.095 31.417 32.500 0.019 0.000 0.813 95 K HN 0.851 nan 8.250 nan 0.000 0.490 96 G N 1.956 110.768 108.800 0.019 0.000 2.143 96 G HA2 -0.298 3.662 3.960 0.000 0.000 0.249 96 G HA3 -0.298 3.662 3.960 0.000 0.000 0.249 96 G C 0.128 175.036 174.900 0.013 0.000 0.981 96 G CA 0.703 45.809 45.100 0.011 0.000 0.665 96 G HN 1.264 nan 8.290 nan 0.000 0.528 97 T N -2.587 111.987 114.554 0.034 0.000 2.926 97 T HA 0.804 5.154 4.350 0.000 0.000 0.289 97 T C -0.064 174.693 174.700 0.095 0.000 1.054 97 T CA -0.850 61.285 62.100 0.058 0.000 1.015 97 T CB 2.105 71.018 68.868 0.074 0.000 1.167 97 T HN 0.447 nan 8.240 nan 0.000 0.526 98 R N -0.133 120.474 120.500 0.179 0.000 2.604 98 R HA 0.651 4.991 4.340 0.000 0.000 0.287 98 R C 0.643 177.030 176.300 0.143 0.000 0.970 98 R CA -0.909 55.292 56.100 0.168 0.000 0.946 98 R CB 1.429 31.863 30.300 0.223 0.000 1.127 98 R HN 0.919 nan 8.270 nan 0.000 0.473 99 G N 1.733 110.566 108.800 0.055 0.000 2.527 99 G HA2 0.389 4.349 3.960 0.000 0.000 0.248 99 G HA3 0.389 4.349 3.960 0.000 0.000 0.248 99 G C -0.623 174.230 174.900 -0.078 0.000 1.231 99 G CA -0.347 44.762 45.100 0.015 0.000 0.838 99 G HN 0.545 nan 8.290 nan 0.000 0.570 100 I N 1.085 121.595 120.570 -0.100 0.000 2.656 100 I HA 0.268 4.438 4.170 0.000 0.000 0.292 100 I C -0.790 175.269 176.117 -0.096 0.000 1.144 100 I CA -1.117 60.079 61.300 -0.173 0.000 1.038 100 I CB 2.082 39.845 38.000 -0.395 0.000 1.244 100 I HN 0.437 nan 8.210 nan 0.000 0.420 101 N N 7.770 126.452 118.700 -0.030 0.000 2.497 101 N HA 0.188 4.928 4.740 0.000 0.000 0.268 101 N C -2.029 173.415 175.510 -0.111 0.000 1.171 101 N CA -1.225 51.781 53.050 -0.073 0.000 0.948 101 N CB 1.831 40.290 38.487 -0.046 0.000 1.069 101 N HN 0.376 nan 8.380 nan 0.000 0.460 102 P HA -0.182 nan 4.420 nan 0.000 0.217 102 P C 1.281 178.613 177.300 0.054 0.000 1.148 102 P CA 1.122 64.150 63.100 -0.121 0.000 0.834 102 P CB 0.210 31.686 31.700 -0.373 0.000 0.783 103 V N -5.700 114.175 119.914 -0.065 0.000 3.461 103 V HA -0.049 4.071 4.120 0.000 0.000 0.267 103 V C 1.288 177.365 176.094 -0.028 0.000 1.186 103 V CA 1.282 63.550 62.300 -0.053 0.000 1.154 103 V CB -1.613 30.106 31.823 -0.173 0.000 0.802 103 V HN 0.022 nan 8.190 nan 0.000 0.474 104 Y N -0.247 120.061 120.300 0.014 0.000 2.457 104 Y HA 0.391 4.942 4.550 0.001 0.000 0.263 104 Y C 2.254 178.137 175.900 -0.029 0.000 1.164 104 Y CA -0.186 57.908 58.100 -0.009 0.000 1.274 104 Y CB -0.082 38.344 38.460 -0.057 0.000 1.097 104 Y HN 0.116 nan 8.280 nan 0.000 0.523 105 V N -0.209 119.770 119.914 0.109 0.000 2.343 105 V HA -0.284 3.836 4.120 0.000 0.000 0.247 105 V C 2.180 178.307 176.094 0.055 0.000 1.051 105 V CA 1.453 63.740 62.300 -0.022 0.000 1.036 105 V CB -0.369 31.249 31.823 -0.342 0.000 0.654 105 V HN 0.267 nan 8.190 nan 0.000 0.451 106 I N -0.056 120.601 120.570 0.146 0.000 2.252 106 I HA -0.144 4.027 4.170 0.000 0.000 0.245 106 I C 2.589 178.697 176.117 -0.015 0.000 1.102 106 I CA 1.442 62.831 61.300 0.150 0.000 1.385 106 I CB -1.421 36.684 38.000 0.174 0.000 1.064 106 I HN 0.278 nan 8.210 nan 0.000 0.414 107 S N 0.576 116.292 115.700 0.027 0.000 2.370 107 S HA -0.195 4.275 4.470 0.000 0.000 0.226 107 S C 1.918 176.425 174.600 -0.155 0.000 1.033 107 S CA 1.176 59.349 58.200 -0.045 0.000 1.011 107 S CB -0.163 63.173 63.200 0.227 0.000 0.852 107 S HN 0.465 nan 8.310 nan 0.000 0.457 108 Q N 0.466 120.237 119.800 -0.048 0.000 2.079 108 Q HA -0.012 4.329 4.340 0.000 0.000 0.200 108 Q C 2.483 178.440 176.000 -0.072 0.000 0.974 108 Q CA 1.003 56.781 55.803 -0.043 0.000 0.840 108 Q CB -0.748 27.978 28.738 -0.019 0.000 0.898 108 Q HN 0.435 nan 8.270 nan 0.000 0.430 109 V N 1.452 121.312 119.914 -0.090 0.000 2.307 109 V HA -0.230 3.890 4.120 0.000 0.000 0.245 109 V C 2.472 178.464 176.094 -0.170 0.000 1.045 109 V CA 1.354 63.566 62.300 -0.147 0.000 1.024 109 V CB -0.649 31.032 31.823 -0.235 0.000 0.651 109 V HN 0.266 nan 8.190 nan 0.000 0.449 110 L N 0.541 121.600 121.223 -0.274 0.000 2.127 110 L HA -0.109 4.232 4.340 0.000 0.000 0.211 110 L C 2.493 179.174 176.870 -0.314 0.000 1.089 110 L CA 1.646 56.249 54.840 -0.394 0.000 0.757 110 L CB -1.021 40.584 42.059 -0.755 0.000 0.899 110 L HN 0.501 nan 8.230 nan 0.000 0.434 111 G N -0.613 107.964 108.800 -0.372 0.000 2.572 111 G HA2 -0.162 3.799 3.960 0.000 0.000 0.216 111 G HA3 -0.162 3.799 3.960 0.000 0.000 0.216 111 G C 0.911 175.886 174.900 0.124 0.000 1.133 111 G CA 0.554 45.706 45.100 0.087 0.000 0.791 111 G HN 0.475 nan 8.290 nan 0.000 0.538 112 N N -2.045 116.711 118.700 0.093 0.000 2.036 112 N HA 0.208 4.949 4.740 0.000 0.000 0.228 112 N C -0.857 174.736 175.510 0.139 0.000 1.368 112 N CA -0.321 52.744 53.050 0.025 0.000 0.846 112 N CB 1.192 39.660 38.487 -0.033 0.000 1.145 112 N HN 0.120 nan 8.380 nan 0.000 0.502 113 C N -0.413 119.010 119.300 0.206 0.000 2.802 113 C HA 0.524 4.984 4.460 0.000 0.000 0.307 113 C C 1.448 176.466 174.990 0.047 0.000 1.222 113 C CA -0.603 58.465 59.018 0.082 0.000 1.580 113 C CB 1.767 29.447 27.740 -0.101 0.000 2.119 113 C HN 0.029 nan 8.230 nan 0.000 0.479 114 V N 0.728 120.633 119.914 -0.014 0.000 2.854 114 V HA 0.131 4.251 4.120 0.000 0.000 0.236 114 V C 1.165 177.210 176.094 -0.080 0.000 1.157 114 V CA 1.061 63.302 62.300 -0.099 0.000 1.187 114 V CB -0.025 31.736 31.823 -0.104 0.000 0.949 114 V HN 0.959 nan 8.190 nan 0.000 0.488 115 T N -1.367 113.147 114.554 -0.066 0.000 2.936 115 T HA 0.422 4.772 4.350 0.000 0.000 0.282 115 T C 1.160 175.808 174.700 -0.086 0.000 1.003 115 T CA 0.262 62.325 62.100 -0.062 0.000 1.005 115 T CB 1.806 70.647 68.868 -0.046 0.000 1.097 115 T HN 0.215 nan 8.240 nan 0.000 0.532 116 V N -1.014 118.860 119.914 -0.066 0.000 2.407 116 V HA -0.074 4.046 4.120 0.000 0.000 0.248 116 V C 1.917 177.956 176.094 -0.092 0.000 1.055 116 V CA 1.861 64.113 62.300 -0.079 0.000 1.049 116 V CB -1.182 30.624 31.823 -0.029 0.000 0.662 116 V HN 0.788 nan 8.190 nan 0.000 0.455 117 D N 0.912 121.272 120.400 -0.067 0.000 2.149 117 D HA -0.156 4.484 4.640 0.000 0.000 0.198 117 D C 1.935 178.183 176.300 -0.086 0.000 0.990 117 D CA 1.754 55.715 54.000 -0.066 0.000 0.839 117 D CB -0.440 40.333 40.800 -0.046 0.000 0.948 117 D HN 0.514 nan 8.370 nan 0.000 0.460 118 D N -0.104 120.242 120.400 -0.091 0.000 2.123 118 D HA -0.105 4.535 4.640 0.000 0.000 0.196 118 D C 2.276 178.484 176.300 -0.154 0.000 0.992 118 D CA 0.477 54.417 54.000 -0.100 0.000 0.833 118 D CB -0.264 40.490 40.800 -0.076 0.000 0.954 118 D HN 0.107 nan 8.370 nan 0.000 0.455 119 V N 1.209 120.992 119.914 -0.218 0.000 2.295 119 V HA -0.219 3.902 4.120 0.000 0.000 0.246 119 V C 2.576 178.524 176.094 -0.243 0.000 1.049 119 V CA 1.126 63.222 62.300 -0.340 0.000 1.024 119 V CB -0.420 31.054 31.823 -0.581 0.000 0.648 119 V HN 0.153 nan 8.190 nan 0.000 0.447 120 I N -0.008 120.461 120.570 -0.169 0.000 2.194 120 I HA -0.298 3.872 4.170 0.000 0.000 0.246 120 I C 2.558 178.607 176.117 -0.113 0.000 1.093 120 I CA 1.860 63.094 61.300 -0.111 0.000 1.355 120 I CB -0.377 37.578 38.000 -0.074 0.000 1.046 120 I HN 0.383 nan 8.210 nan 0.000 0.413 121 E N 0.370 120.499 120.200 -0.118 0.000 2.072 121 E HA -0.263 4.088 4.350 0.000 0.000 0.191 121 E C 2.064 178.563 176.600 -0.169 0.000 0.985 121 E CA 0.976 57.304 56.400 -0.120 0.000 0.801 121 E CB -0.027 29.612 29.700 -0.101 0.000 0.750 121 E HN 0.183 nan 8.360 nan 0.000 0.452 122 K N 1.227 121.511 120.400 -0.192 0.000 2.063 122 K HA -0.108 4.212 4.320 0.000 0.000 0.208 122 K C 1.822 178.215 176.600 -0.345 0.000 1.048 122 K CA 1.144 57.273 56.287 -0.262 0.000 0.928 122 K CB -0.273 32.108 32.500 -0.198 0.000 0.713 122 K HN 0.086 nan 8.250 nan 0.000 0.442 123 L N 0.720 121.819 121.223 -0.206 0.000 2.141 123 L HA -0.138 4.202 4.340 0.000 0.000 0.209 123 L C 2.283 179.083 176.870 -0.118 0.000 1.094 123 L CA 1.783 56.553 54.840 -0.115 0.000 0.763 123 L CB -1.072 40.956 42.059 -0.052 0.000 0.908 123 L HN 0.495 nan 8.230 nan 0.000 0.437 124 T N -3.291 111.182 114.554 -0.134 0.000 2.849 124 T HA -0.181 4.169 4.350 0.000 0.000 0.270 124 T C 1.940 176.554 174.700 -0.143 0.000 1.066 124 T CA 1.378 63.417 62.100 -0.101 0.000 1.130 124 T CB -0.434 68.382 68.868 -0.087 0.000 0.864 124 T HN 0.421 nan 8.240 nan 0.000 0.481 125 S N -0.422 115.096 115.700 -0.303 0.000 2.555 125 S HA 0.121 4.592 4.470 0.000 0.000 0.230 125 S C -0.097 174.331 174.600 -0.288 0.000 0.978 125 S CA -0.476 57.496 58.200 -0.381 0.000 0.934 125 S CB -0.561 62.288 63.200 -0.585 0.000 0.766 125 S HN 0.582 nan 8.310 nan 0.000 0.533 126 Y N 0.655 120.945 120.300 -0.018 0.000 2.562 126 Y HA 0.626 5.176 4.550 0.000 0.000 0.343 126 Y C 0.106 176.011 175.900 0.010 0.000 1.025 126 Y CA -1.737 56.357 58.100 -0.010 0.000 1.082 126 Y CB 1.486 39.932 38.460 -0.024 0.000 1.264 126 Y HN -0.113 nan 8.280 nan 0.000 0.478 127 T N 3.303 117.980 114.554 0.205 0.000 2.786 127 T HA 0.420 4.771 4.350 0.000 0.000 0.283 127 T C -0.652 174.110 174.700 0.103 0.000 0.992 127 T CA -0.635 61.548 62.100 0.138 0.000 0.954 127 T CB 0.613 69.546 68.868 0.109 0.000 0.934 127 T HN 0.209 nan 8.240 nan 0.000 0.440 128 L N 4.042 125.332 121.223 0.111 0.000 2.462 128 L HA 0.298 4.638 4.340 0.000 0.000 0.272 128 L C 0.007 176.903 176.870 0.044 0.000 1.166 128 L CA 0.481 55.341 54.840 0.035 0.000 0.880 128 L CB -0.114 41.992 42.059 0.078 0.000 1.142 128 L HN 0.457 nan 8.230 nan 0.000 0.473 129 L N 3.326 124.524 121.223 -0.042 0.000 2.334 129 L HA 0.437 4.777 4.340 0.000 0.000 0.270 129 L C 0.598 177.470 176.870 0.004 0.000 1.018 129 L CA -0.837 54.017 54.840 0.023 0.000 0.811 129 L CB 1.059 43.129 42.059 0.019 0.000 1.271 129 L HN 0.490 nan 8.230 nan 0.000 0.443 130 N N 2.056 120.831 118.700 0.126 0.000 3.210 130 N HA 0.001 4.741 4.740 0.000 0.000 0.314 130 N C -0.331 175.235 175.510 0.092 0.000 1.291 130 N CA 0.258 53.411 53.050 0.173 0.000 1.202 130 N CB 0.034 38.630 38.487 0.182 0.000 1.475 130 N HN 0.538 nan 8.380 nan 0.000 0.554 131 E N 0.369 120.585 120.200 0.028 0.000 2.197 131 E HA 0.467 4.817 4.350 0.000 0.000 0.281 131 E C -0.382 176.222 176.600 0.007 0.000 0.995 131 E CA -0.675 55.736 56.400 0.018 0.000 0.808 131 E CB 1.270 30.969 29.700 -0.000 0.000 1.093 131 E HN 0.295 nan 8.360 nan 0.000 0.394 132 A N 4.085 126.923 122.820 0.029 0.000 2.251 132 A HA 0.375 4.696 4.320 0.000 0.000 0.278 132 A C -0.199 177.362 177.584 -0.039 0.000 1.206 132 A CA -0.071 51.976 52.037 0.017 0.000 0.822 132 A CB 0.206 19.245 19.000 0.065 0.000 1.187 132 A HN 0.874 nan 8.150 nan 0.000 0.504 133 N N -3.164 115.497 118.700 -0.066 0.000 2.591 133 N HA 0.382 5.122 4.740 0.000 0.000 0.263 133 N C -0.447 175.021 175.510 -0.070 0.000 1.308 133 N CA -0.671 52.325 53.050 -0.091 0.000 0.837 133 N CB 0.628 39.017 38.487 -0.162 0.000 1.548 133 N HN 0.159 nan 8.380 nan 0.000 0.493 134 I N 1.053 121.594 120.570 -0.049 0.000 2.546 134 I HA 0.090 4.260 4.170 0.000 0.000 0.255 134 I C 1.592 177.689 176.117 -0.033 0.000 1.163 134 I CA 0.505 61.790 61.300 -0.024 0.000 1.457 134 I CB -0.427 37.567 38.000 -0.010 0.000 1.092 134 I HN 0.675 nan 8.210 nan 0.000 0.434 135 I N -0.730 119.802 120.570 -0.063 0.000 2.226 135 I HA -0.286 3.884 4.170 0.000 0.000 0.245 135 I C 1.998 178.074 176.117 -0.069 0.000 1.100 135 I CA 1.475 62.738 61.300 -0.061 0.000 1.374 135 I CB -0.226 37.728 38.000 -0.077 0.000 1.057 135 I HN 0.134 nan 8.210 nan 0.000 0.413 136 L N -1.269 119.866 121.223 -0.146 0.000 2.577 136 L HA 0.353 4.694 4.340 0.000 0.000 0.225 136 L C 1.642 178.473 176.870 -0.065 0.000 1.053 136 L CA 0.681 55.398 54.840 -0.204 0.000 0.866 136 L CB 0.247 41.920 42.059 -0.643 0.000 1.132 136 L HN 0.400 nan 8.230 nan 0.000 0.486 137 G N 1.055 109.825 108.800 -0.049 0.000 2.176 137 G HA2 -0.272 3.688 3.960 0.000 0.000 0.232 137 G HA3 -0.272 3.688 3.960 0.000 0.000 0.232 137 G C 0.047 175.104 174.900 0.261 0.000 0.986 137 G CA 0.200 45.384 45.100 0.139 0.000 0.643 137 G HN 0.322 nan 8.290 nan 0.000 0.522 138 F N -2.436 117.552 119.950 0.064 0.000 2.713 138 F HA 0.827 5.354 4.527 -0.000 0.000 0.311 138 F C -0.209 175.638 175.800 0.078 0.000 1.141 138 F CA -1.751 56.292 58.000 0.072 0.000 0.939 138 F CB 0.724 39.774 39.000 0.084 0.000 1.325 138 F HN 0.743 nan 8.300 nan 0.000 0.453 139 A N 2.924 125.879 122.820 0.225 0.000 2.396 139 A HA 0.628 4.948 4.320 0.000 0.000 0.279 139 A C -2.492 175.279 177.584 0.311 0.000 1.165 139 A CA -1.428 50.704 52.037 0.157 0.000 0.824 139 A CB -0.784 18.343 19.000 0.211 0.000 1.100 139 A HN 0.524 nan 8.150 nan 0.000 0.516 140 P HA 0.281 nan 4.420 nan 0.000 0.274 140 P C -2.915 174.492 177.300 0.179 0.000 1.231 140 P CA -1.651 61.572 63.100 0.206 0.000 0.790 140 P CB 0.430 32.178 31.700 0.080 0.000 0.951 141 P HA 0.306 nan 4.420 nan 0.000 0.287 141 P C -0.801 176.390 177.300 -0.180 0.000 1.307 141 P CA 0.217 63.240 63.100 -0.127 0.000 0.777 141 P CB 0.637 32.175 31.700 -0.270 0.000 0.883 142 L N 4.316 125.593 121.223 0.090 0.000 2.333 142 L HA 0.612 4.952 4.340 0.000 0.000 0.263 142 L C 0.637 177.450 176.870 -0.095 0.000 1.014 142 L CA -0.945 53.865 54.840 -0.051 0.000 0.820 142 L CB 2.176 44.123 42.059 -0.186 0.000 1.352 142 L HN 0.569 nan 8.230 nan 0.000 0.421 143 H N -1.222 117.561 119.070 -0.478 0.000 2.949 143 H HA 0.693 5.249 4.556 -0.000 0.000 0.356 143 H C -1.873 173.041 175.328 -0.690 0.000 1.212 143 H CA -1.016 54.662 56.048 -0.617 0.000 1.136 143 H CB 1.955 31.261 29.762 -0.762 0.000 1.869 143 H HN 0.360 nan 8.280 nan 0.000 0.556 144 Y N -0.378 119.877 120.300 -0.076 0.000 2.477 144 Y HA 0.457 5.008 4.550 0.001 0.000 0.347 144 Y C -0.066 175.640 175.900 -0.323 0.000 0.981 144 Y CA -0.933 57.053 58.100 -0.189 0.000 1.033 144 Y CB 2.792 41.242 38.460 -0.017 0.000 1.245 144 Y HN 0.797 nan 8.280 nan 0.000 0.455 145 T N 2.833 117.141 114.554 -0.411 0.000 2.876 145 T HA 0.784 5.134 4.350 0.000 0.000 0.289 145 T C -1.656 172.524 174.700 -0.866 0.000 1.014 145 T CA -0.535 61.311 62.100 -0.425 0.000 0.986 145 T CB 0.412 69.127 68.868 -0.254 0.000 1.021 145 T HN 0.394 nan 8.240 nan 0.000 0.458 146 F N 1.423 121.259 119.950 -0.190 0.000 2.588 146 F HA 0.636 5.163 4.527 0.001 0.000 0.310 146 F C 0.280 175.953 175.800 -0.211 0.000 1.082 146 F CA -0.719 57.142 58.000 -0.231 0.000 0.929 146 F CB 2.918 41.834 39.000 -0.140 0.000 1.254 146 F HN 0.388 nan 8.300 nan 0.000 0.455 147 T N 1.359 115.891 114.554 -0.038 0.000 3.011 147 T HA 0.359 4.710 4.350 0.000 0.000 0.303 147 T C -1.115 173.589 174.700 0.006 0.000 0.997 147 T CA -0.900 61.184 62.100 -0.026 0.000 1.007 147 T CB 1.277 70.119 68.868 -0.044 0.000 1.017 147 T HN 0.599 nan 8.240 nan 0.000 0.443 148 D N 1.974 122.381 120.400 0.012 0.000 2.506 148 D HA 0.557 5.198 4.640 0.000 0.000 0.272 148 D C 1.503 177.807 176.300 0.007 0.000 1.214 148 D CA -0.728 53.274 54.000 0.003 0.000 1.067 148 D CB 0.390 41.181 40.800 -0.015 0.000 1.117 148 D HN 0.404 nan 8.370 nan 0.000 0.578 149 A N -0.342 122.477 122.820 -0.001 0.000 2.070 149 A HA -0.106 4.215 4.320 0.000 0.000 0.220 149 A C 1.990 179.578 177.584 0.007 0.000 1.159 149 A CA 1.906 53.946 52.037 0.005 0.000 0.656 149 A CB -1.127 17.870 19.000 -0.006 0.000 0.800 149 A HN 0.604 nan 8.150 nan 0.000 0.453 150 S N -1.803 113.898 115.700 0.002 0.000 2.522 150 S HA 0.317 4.787 4.470 0.000 0.000 0.227 150 S C 1.499 176.104 174.600 0.008 0.000 0.986 150 S CA 1.245 59.447 58.200 0.003 0.000 0.929 150 S CB -0.347 62.852 63.200 -0.002 0.000 0.769 150 S HN 1.909 nan 8.310 nan 0.000 0.529 151 G N 0.580 109.389 108.800 0.014 0.000 2.175 151 G HA2 -0.261 3.700 3.960 0.000 0.000 0.244 151 G HA3 -0.261 3.700 3.960 0.000 0.000 0.244 151 G C -0.205 174.706 174.900 0.018 0.000 0.982 151 G CA 0.182 45.295 45.100 0.021 0.000 0.641 151 G HN 0.701 nan 8.290 nan 0.000 0.527 152 E N 0.934 121.140 120.200 0.011 0.000 2.360 152 E HA 0.525 4.875 4.350 0.000 0.000 0.269 152 E C -0.110 176.496 176.600 0.010 0.000 1.022 152 E CA 0.062 56.468 56.400 0.009 0.000 0.887 152 E CB 0.412 30.114 29.700 0.003 0.000 0.990 152 E HN 0.208 nan 8.360 nan 0.000 0.426 153 S N 3.990 119.694 115.700 0.007 0.000 2.532 153 S HA 0.572 5.042 4.470 0.000 0.000 0.301 153 S C -0.270 174.320 174.600 -0.016 0.000 1.083 153 S CA -0.805 57.394 58.200 -0.001 0.000 1.025 153 S CB 0.933 64.131 63.200 -0.002 0.000 1.056 153 S HN 0.540 nan 8.310 nan 0.000 0.494 154 I N -1.199 119.372 120.570 0.001 0.000 2.934 154 I HA 0.860 5.030 4.170 0.000 0.000 0.306 154 I C -1.355 174.752 176.117 -0.015 0.000 1.110 154 I CA -1.185 60.114 61.300 -0.003 0.000 1.019 154 I CB 1.872 39.900 38.000 0.048 0.000 1.227 154 I HN 0.285 nan 8.210 nan 0.000 0.434 155 V N 4.939 124.824 119.914 -0.048 0.000 2.540 155 V HA 0.527 4.647 4.120 0.000 0.000 0.302 155 V C -0.251 175.909 176.094 0.110 0.000 1.035 155 V CA -0.399 61.880 62.300 -0.033 0.000 0.873 155 V CB 1.911 33.617 31.823 -0.195 0.000 0.992 155 V HN 0.536 nan 8.190 nan 0.000 0.428 156 I N 3.998 124.671 120.570 0.172 0.000 2.418 156 I HA 0.480 4.650 4.170 0.000 0.000 0.287 156 I C -0.292 175.986 176.117 0.269 0.000 1.008 156 I CA -0.262 61.184 61.300 0.243 0.000 1.104 156 I CB 1.793 39.973 38.000 0.300 0.000 1.264 156 I HN 0.596 nan 8.210 nan 0.000 0.438 157 E N 7.866 128.209 120.200 0.238 0.000 2.191 157 E HA 0.321 4.671 4.350 0.000 0.000 0.263 157 E C -2.438 174.352 176.600 0.317 0.000 0.881 157 E CA -1.869 54.642 56.400 0.184 0.000 0.757 157 E CB 1.997 31.764 29.700 0.112 0.000 1.147 157 E HN 0.247 nan 8.360 nan 0.000 0.414 158 P HA 0.126 nan 4.420 nan 0.000 0.247 158 P C -0.890 176.615 177.300 0.342 0.000 1.756 158 P CA -0.236 63.091 63.100 0.379 0.000 1.117 158 P CB 0.414 32.407 31.700 0.489 0.000 1.869 159 D N 1.611 122.196 120.400 0.310 0.000 2.423 159 D HA 0.082 4.722 4.640 0.000 0.000 0.255 159 D C 1.395 177.786 176.300 0.153 0.000 1.174 159 D CA -0.375 53.787 54.000 0.269 0.000 1.008 159 D CB 1.342 42.314 40.800 0.288 0.000 1.101 159 D HN 0.092 nan 8.370 nan 0.000 0.516 160 K N -0.404 120.056 120.400 0.100 0.000 2.147 160 K HA -0.128 4.193 4.320 0.000 0.000 0.205 160 K C 1.466 178.103 176.600 0.062 0.000 1.049 160 K CA 1.508 57.821 56.287 0.043 0.000 0.936 160 K CB -0.110 32.387 32.500 -0.004 0.000 0.722 160 K HN 0.473 nan 8.250 nan 0.000 0.446 161 T N -2.474 112.131 114.554 0.086 0.000 3.148 161 T HA 0.324 4.674 4.350 0.000 0.000 0.253 161 T C 0.767 175.519 174.700 0.088 0.000 1.134 161 T CA 0.016 62.163 62.100 0.079 0.000 1.051 161 T CB 0.070 68.988 68.868 0.084 0.000 0.959 161 T HN 0.407 nan 8.240 nan 0.000 0.525 162 G N 1.140 110.006 108.800 0.109 0.000 2.408 162 G HA2 0.096 4.056 3.960 0.000 0.000 0.682 162 G HA3 0.096 4.056 3.960 0.000 0.000 0.682 162 G C -1.007 173.981 174.900 0.146 0.000 1.303 162 G CA -0.963 44.208 45.100 0.118 0.000 0.966 162 G HN 0.251 nan 8.290 nan 0.000 0.560 163 I N 1.268 121.924 120.570 0.143 0.000 2.668 163 I HA 0.212 4.382 4.170 0.000 0.000 0.285 163 I C 0.994 177.188 176.117 0.128 0.000 1.168 163 I CA 0.735 62.130 61.300 0.158 0.000 1.424 163 I CB 0.204 38.286 38.000 0.136 0.000 1.377 163 I HN 0.449 nan 8.210 nan 0.000 0.560 164 T N 7.608 122.256 114.554 0.156 0.000 2.779 164 T HA 0.510 4.860 4.350 0.000 0.000 0.280 164 T C 0.138 174.884 174.700 0.077 0.000 0.987 164 T CA -0.449 61.714 62.100 0.106 0.000 0.966 164 T CB 1.341 70.327 68.868 0.197 0.000 0.933 164 T HN 0.158 nan 8.240 nan 0.000 0.442 165 I N 3.974 124.513 120.570 -0.051 0.000 2.354 165 I HA 0.303 4.473 4.170 0.000 0.000 0.292 165 I C 0.170 176.147 176.117 -0.233 0.000 0.989 165 I CA -0.700 60.571 61.300 -0.048 0.000 1.188 165 I CB 1.244 39.225 38.000 -0.032 0.000 1.342 165 I HN 0.590 nan 8.210 nan 0.000 0.457 166 H N 6.300 125.375 119.070 0.008 0.000 2.551 166 H HA 0.432 4.988 4.556 0.001 0.000 0.321 166 H C -0.169 175.114 175.328 -0.076 0.000 1.028 166 H CA -0.579 55.449 56.048 -0.033 0.000 1.215 166 H CB 1.864 31.558 29.762 -0.113 0.000 1.414 166 H HN 0.381 nan 8.280 nan 0.000 0.480 167 R N 1.855 122.375 120.500 0.032 0.000 2.536 167 R HA 0.169 4.509 4.340 0.000 0.000 0.279 167 R C 0.310 176.624 176.300 0.023 0.000 1.001 167 R CA -0.879 55.229 56.100 0.013 0.000 1.027 167 R CB 1.371 31.675 30.300 0.007 0.000 1.096 167 R HN 0.641 nan 8.270 nan 0.000 0.502 168 K N 0.249 120.655 120.400 0.010 0.000 3.311 168 K HA -0.206 4.114 4.320 0.000 0.000 0.270 168 K C 0.332 176.952 176.600 0.034 0.000 0.927 168 K CA 1.026 57.325 56.287 0.020 0.000 0.706 168 K CB -1.680 30.837 32.500 0.029 0.000 1.418 168 K HN 0.880 nan 8.250 nan 0.000 0.459 169 T N -1.937 112.610 114.554 -0.011 0.000 2.698 169 T HA 0.276 4.626 4.350 0.000 0.000 0.295 169 T C 1.594 176.352 174.700 0.096 0.000 1.007 169 T CA -0.112 61.995 62.100 0.012 0.000 0.980 169 T CB 0.607 69.295 68.868 -0.300 0.000 1.036 169 T HN 0.400 nan 8.240 nan 0.000 0.526 170 I N -2.049 118.651 120.570 0.217 0.000 3.334 170 I HA 0.328 4.499 4.170 0.000 0.000 0.282 170 I C 1.413 177.566 176.117 0.060 0.000 1.313 170 I CA 0.275 61.650 61.300 0.126 0.000 1.396 170 I CB -1.267 36.806 38.000 0.121 0.000 1.054 170 I HN 1.042 nan 8.210 nan 0.000 0.495 171 G N 1.250 110.088 108.800 0.064 0.000 2.256 171 G HA2 -0.169 3.791 3.960 0.000 0.000 0.272 171 G HA3 -0.169 3.791 3.960 0.000 0.000 0.272 171 G C -0.199 174.707 174.900 0.009 0.000 1.076 171 G CA 0.172 45.298 45.100 0.042 0.000 0.882 171 G HN 0.424 nan 8.290 nan 0.000 0.497 172 V N 0.413 120.319 119.914 -0.013 0.000 2.841 172 V HA 0.888 5.008 4.120 0.000 0.000 0.310 172 V C 0.077 176.126 176.094 -0.075 0.000 1.090 172 V CA -0.586 61.591 62.300 -0.204 0.000 0.930 172 V CB 2.309 33.767 31.823 -0.609 0.000 1.014 172 V HN 0.570 nan 8.190 nan 0.000 0.425 173 M N 3.339 122.894 119.600 -0.075 0.000 2.365 173 M HA 0.503 4.983 4.480 0.000 0.000 0.288 173 M C -0.168 176.184 176.300 0.087 0.000 1.152 173 M CA -0.128 55.244 55.300 0.119 0.000 0.948 173 M CB 2.460 35.070 32.600 0.017 0.000 1.729 173 M HN 0.969 nan 8.290 nan 0.000 0.487 174 T N 1.178 115.867 114.554 0.226 0.000 1.594 174 T HA 0.912 5.263 4.350 0.000 0.000 0.179 174 T C 0.320 175.250 174.700 0.384 0.000 0.686 174 T CA 0.300 62.529 62.100 0.215 0.000 1.183 174 T CB 0.319 69.293 68.868 0.177 0.000 3.378 174 T HN 0.768 nan 8.240 nan 0.000 0.412 175 A N 0.821 123.856 122.820 0.359 0.000 3.509 175 A HA 0.825 5.145 4.320 0.000 0.000 0.188 175 A C 0.294 178.093 177.584 0.359 0.000 1.116 175 A CA -0.589 51.669 52.037 0.369 0.000 0.859 175 A CB 0.184 19.363 19.000 0.298 0.000 1.471 175 A HN 0.678 nan 8.150 nan 0.000 0.606 176 S N 1.817 117.654 115.700 0.228 0.000 2.576 176 S HA 0.355 4.825 4.470 0.000 0.000 0.272 176 S C -1.930 172.666 174.600 -0.007 0.000 1.352 176 S CA -0.494 57.725 58.200 0.031 0.000 1.021 176 S CB 0.134 63.334 63.200 0.001 0.000 0.887 176 S HN 0.563 nan 8.310 nan 0.000 0.542 177 P HA 0.254 nan 4.420 nan 0.000 0.341 177 P C 0.337 177.351 177.300 -0.477 0.000 1.332 177 P CA -0.430 62.070 63.100 -1.000 0.000 0.769 177 P CB -0.166 30.883 31.700 -1.084 0.000 1.726 178 G N -1.995 106.499 108.800 -0.509 0.000 2.636 178 G HA2 -0.032 3.929 3.960 0.000 0.000 0.246 178 G HA3 -0.032 3.929 3.960 0.000 0.000 0.246 178 G C 0.332 175.294 174.900 0.104 0.000 1.216 178 G CA -0.180 44.929 45.100 0.014 0.000 0.854 178 G HN 0.473 nan 8.290 nan 0.000 0.572 179 Y N 0.063 120.357 120.300 -0.009 0.000 2.181 179 Y HA -0.161 4.389 4.550 0.001 0.000 0.288 179 Y C 2.673 178.457 175.900 -0.194 0.000 1.146 179 Y CA 2.444 60.481 58.100 -0.105 0.000 1.164 179 Y CB 0.015 38.305 38.460 -0.284 0.000 0.982 179 Y HN 0.646 nan 8.280 nan 0.000 0.515 180 E N -0.375 119.671 120.200 -0.258 0.000 2.110 180 E HA -0.263 4.087 4.350 0.000 0.000 0.193 180 E C 1.893 178.365 176.600 -0.214 0.000 0.988 180 E CA 1.762 58.049 56.400 -0.189 0.000 0.804 180 E CB -0.713 29.032 29.700 0.074 0.000 0.745 180 E HN 0.655 nan 8.360 nan 0.000 0.458 181 W N 0.430 121.551 121.300 -0.298 0.000 2.335 181 W HA -0.223 4.436 4.660 -0.002 0.000 0.311 181 W C 2.183 178.436 176.519 -0.443 0.000 1.213 181 W CA 2.155 59.298 57.345 -0.336 0.000 1.274 181 W CB -0.264 28.965 29.460 -0.386 0.000 1.148 181 W HN 0.233 nan 8.180 nan 0.000 0.498 182 H N -0.653 118.216 119.070 -0.333 0.000 2.389 182 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 182 H C 2.046 176.890 175.328 -0.808 0.000 1.081 182 H CA 1.912 57.517 56.048 -0.737 0.000 1.345 182 H CB -0.713 28.084 29.762 -1.609 0.000 1.393 182 H HN 0.384 nan 8.280 nan 0.000 0.520 183 Q N 0.403 119.808 119.800 -0.658 0.000 2.167 183 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 183 Q C 1.761 177.587 176.000 -0.291 0.000 0.970 183 Q CA 1.502 57.033 55.803 -0.453 0.000 0.855 183 Q CB 0.256 28.649 28.738 -0.574 0.000 0.911 183 Q HN 0.268 nan 8.270 nan 0.000 0.438 184 T N 0.624 114.957 114.554 -0.369 0.000 2.777 184 T HA -0.130 4.221 4.350 0.000 0.000 0.266 184 T C 1.494 175.976 174.700 -0.364 0.000 1.040 184 T CA 1.222 63.124 62.100 -0.330 0.000 1.141 184 T CB -0.346 68.293 68.868 -0.380 0.000 0.868 184 T HN 0.448 nan 8.240 nan 0.000 0.444 185 N N 0.855 119.204 118.700 -0.585 0.000 2.205 185 N HA -0.078 4.663 4.740 0.000 0.000 0.186 185 N C 1.866 177.360 175.510 -0.026 0.000 1.015 185 N CA 0.721 53.497 53.050 -0.457 0.000 0.862 185 N CB -0.194 37.821 38.487 -0.787 0.000 0.986 185 N HN 0.350 nan 8.380 nan 0.000 0.429 186 L N 0.758 121.989 121.223 0.012 0.000 2.137 186 L HA -0.206 4.135 4.340 0.000 0.000 0.213 186 L C 2.466 179.486 176.870 0.251 0.000 1.085 186 L CA 1.299 56.276 54.840 0.228 0.000 0.760 186 L CB -0.345 41.786 42.059 0.121 0.000 0.893 186 L HN 0.199 nan 8.230 nan 0.000 0.434 187 R N -0.373 120.172 120.500 0.075 0.000 2.148 187 R HA -0.072 4.268 4.340 0.000 0.000 0.227 187 R C 2.253 178.555 176.300 0.003 0.000 1.103 187 R CA 1.010 57.136 56.100 0.042 0.000 0.983 187 R CB -0.324 29.957 30.300 -0.031 0.000 0.874 187 R HN 0.344 nan 8.270 nan 0.000 0.451 188 A N -0.337 122.452 122.820 -0.052 0.000 2.209 188 A HA -0.071 4.249 4.320 0.000 0.000 0.212 188 A C 0.613 177.852 177.584 -0.575 0.000 1.158 188 A CA 0.761 52.606 52.037 -0.319 0.000 0.742 188 A CB -0.052 18.686 19.000 -0.436 0.000 0.790 188 A HN 0.341 nan 8.150 nan 0.000 0.472 189 Y N -0.666 119.603 120.300 -0.051 0.000 2.682 189 Y HA 0.240 4.790 4.550 -0.001 0.000 0.251 189 Y C 1.533 177.314 175.900 -0.197 0.000 1.172 189 Y CA -0.477 57.506 58.100 -0.196 0.000 1.186 189 Y CB -0.132 38.106 38.460 -0.370 0.000 1.216 189 Y HN 0.415 nan 8.280 nan 0.000 0.540 190 I N -2.892 117.747 120.570 0.116 0.000 2.756 190 I HA 0.010 4.180 4.170 0.000 0.000 0.262 190 I C 1.961 178.152 176.117 0.124 0.000 1.225 190 I CA 1.456 62.887 61.300 0.218 0.000 1.472 190 I CB -0.317 37.789 38.000 0.176 0.000 1.094 190 I HN 0.210 nan 8.210 nan 0.000 0.454 191 G N 1.469 110.277 108.800 0.014 0.000 2.679 191 G HA2 0.056 4.016 3.960 0.000 0.000 0.212 191 G HA3 0.056 4.016 3.960 0.000 0.000 0.212 191 G C 0.727 175.615 174.900 -0.020 0.000 1.137 191 G CA -0.027 45.071 45.100 -0.004 0.000 0.787 191 G HN 0.275 nan 8.290 nan 0.000 0.534 192 V N 2.347 122.214 119.914 -0.078 0.000 2.381 192 V HA 0.414 4.534 4.120 0.000 0.000 0.257 192 V C 0.655 176.774 176.094 0.042 0.000 1.057 192 V CA 0.357 62.596 62.300 -0.102 0.000 1.013 192 V CB -0.072 31.514 31.823 -0.395 0.000 1.069 192 V HN 0.422 nan 8.190 nan 0.000 0.484 193 T N 2.931 117.475 114.554 -0.016 0.000 2.865 193 T HA 0.532 4.882 4.350 0.000 0.000 0.294 193 T C -2.403 172.155 174.700 -0.237 0.000 1.119 193 T CA -1.927 60.026 62.100 -0.245 0.000 1.007 193 T CB 2.350 71.109 68.868 -0.183 0.000 1.225 193 T HN 0.243 nan 8.240 nan 0.000 0.515 194 P HA 0.115 nan 4.420 nan 0.000 0.229 194 P C -0.302 176.909 177.300 -0.148 0.000 1.160 194 P CA 0.381 63.331 63.100 -0.250 0.000 0.777 194 P CB -0.237 31.298 31.700 -0.275 0.000 0.814 195 N N 1.031 119.652 118.700 -0.133 0.000 2.472 195 N HA 0.222 4.963 4.740 0.000 0.000 0.277 195 N C -2.430 173.046 175.510 -0.058 0.000 1.081 195 N CA -1.699 51.304 53.050 -0.079 0.000 0.973 195 N CB 0.011 38.462 38.487 -0.060 0.000 1.105 195 N HN 0.093 nan 8.380 nan 0.000 0.470 196 P HA 0.159 nan 4.420 nan 0.000 0.272 196 P C -2.455 174.821 177.300 -0.040 0.000 1.223 196 P CA -1.000 62.074 63.100 -0.043 0.000 0.784 196 P CB -0.097 31.579 31.700 -0.040 0.000 0.923 197 P HA 0.166 nan 4.420 nan 0.000 0.274 197 P C -0.232 177.045 177.300 -0.039 0.000 1.231 197 P CA -0.152 62.923 63.100 -0.042 0.000 0.790 197 P CB 0.789 32.458 31.700 -0.051 0.000 0.951 198 Q N 0.820 120.601 119.800 -0.033 0.000 2.421 198 Q HA 0.081 4.421 4.340 0.000 0.000 0.255 198 Q C -0.069 175.911 176.000 -0.034 0.000 1.013 198 Q CA -0.210 55.575 55.803 -0.029 0.000 0.895 198 Q CB 0.332 29.057 28.738 -0.022 0.000 1.271 198 Q HN 0.433 nan 8.270 nan 0.000 0.460 199 D N 1.559 121.941 120.400 -0.030 0.000 2.449 199 D HA 0.126 4.766 4.640 0.000 0.000 0.236 199 D C -0.018 176.265 176.300 -0.027 0.000 1.149 199 D CA 0.559 54.541 54.000 -0.030 0.000 0.878 199 D CB 0.325 41.111 40.800 -0.022 0.000 1.198 199 D HN 0.383 nan 8.370 nan 0.000 0.446 200 I N -2.786 117.767 120.570 -0.029 0.000 3.002 200 I HA 0.507 4.678 4.170 0.000 0.000 0.310 200 I C -0.611 175.495 176.117 -0.019 0.000 1.087 200 I CA -1.162 60.124 61.300 -0.024 0.000 1.017 200 I CB 1.833 39.816 38.000 -0.028 0.000 1.226 200 I HN -0.032 nan 8.210 nan 0.000 0.443 201 M N 3.407 122.998 119.600 -0.015 0.000 2.472 201 M HA 0.508 4.988 4.480 0.000 0.000 0.331 201 M C -1.007 175.286 176.300 -0.011 0.000 1.170 201 M CA -0.430 54.863 55.300 -0.011 0.000 1.009 201 M CB 1.744 34.339 32.600 -0.008 0.000 1.672 201 M HN 0.627 nan 8.290 nan 0.000 0.453 202 M N 1.695 121.290 119.600 -0.008 0.000 2.018 202 M HA 0.418 4.898 4.480 0.000 0.000 0.311 202 M C 0.742 177.040 176.300 -0.004 0.000 0.928 202 M CA -0.046 55.250 55.300 -0.007 0.000 0.911 202 M CB 1.440 34.036 32.600 -0.006 0.000 1.447 202 M HN 1.073 nan 8.290 nan 0.000 0.407 203 G N 2.800 111.597 108.800 -0.004 0.000 2.596 203 G HA2 -0.284 3.676 3.960 0.000 0.000 0.304 203 G HA3 -0.284 3.676 3.960 0.000 0.000 0.304 203 G C 0.308 175.207 174.900 -0.002 0.000 1.189 203 G CA 0.511 45.610 45.100 -0.003 0.000 0.986 203 G HN 0.687 nan 8.290 nan 0.000 0.548 204 D N 0.555 120.954 120.400 -0.001 0.000 2.340 204 D HA 0.172 4.813 4.640 0.000 0.000 0.220 204 D C 0.927 177.227 176.300 0.001 0.000 1.039 204 D CA 0.187 54.187 54.000 -0.000 0.000 0.866 204 D CB 0.270 41.071 40.800 0.001 0.000 0.913 204 D HN 0.228 nan 8.370 nan 0.000 0.523 205 L N 1.723 122.947 121.223 0.001 0.000 2.265 205 L HA 0.233 4.573 4.340 0.000 0.000 0.288 205 L C -0.446 176.424 176.870 0.000 0.000 1.058 205 L CA -0.391 54.451 54.840 0.003 0.000 0.809 205 L CB 1.199 43.261 42.059 0.004 0.000 1.179 205 L HN -0.309 nan 8.230 nan 0.000 0.429 206 D N 4.553 124.954 120.400 0.002 0.000 2.225 206 D HA 0.422 5.063 4.640 0.000 0.000 0.248 206 D C -1.123 175.176 176.300 -0.002 0.000 1.096 206 D CA 0.080 54.079 54.000 -0.002 0.000 0.863 206 D CB 0.803 41.603 40.800 -0.000 0.000 1.156 206 D HN 0.520 nan 8.370 nan 0.000 0.450 207 L N 2.918 124.134 121.223 -0.012 0.000 2.349 207 L HA 0.493 4.833 4.340 0.000 0.000 0.278 207 L C 0.185 177.035 176.870 -0.035 0.000 0.996 207 L CA -0.592 54.235 54.840 -0.022 0.000 0.825 207 L CB 2.095 44.133 42.059 -0.034 0.000 1.243 207 L HN 0.305 nan 8.230 nan 0.000 0.412 208 T N 2.410 116.942 114.554 -0.035 0.000 2.906 208 T HA 0.652 5.002 4.350 0.000 0.000 0.295 208 T C -2.519 172.134 174.700 -0.078 0.000 1.075 208 T CA -1.282 60.793 62.100 -0.042 0.000 1.005 208 T CB 1.903 70.764 68.868 -0.011 0.000 1.136 208 T HN 0.284 nan 8.240 nan 0.000 0.498 209 P HA 0.275 nan 4.420 nan 0.000 0.273 209 P C 0.308 177.590 177.300 -0.029 0.000 1.250 209 P CA -0.368 62.637 63.100 -0.159 0.000 0.793 209 P CB 0.251 31.892 31.700 -0.099 0.000 1.011 210 F N -0.444 119.502 119.950 -0.007 0.000 2.234 210 F HA 0.104 4.638 4.527 0.012 0.000 0.299 210 F C 1.817 177.611 175.800 -0.010 0.000 1.087 210 F CA 1.535 59.531 58.000 -0.007 0.000 1.340 210 F CB -1.002 37.995 39.000 -0.005 0.000 1.031 210 F HN 0.487 nan 8.300 nan 0.000 0.500 211 G N -1.943 106.957 108.800 0.166 0.000 3.331 211 G HA2 0.305 4.265 3.960 0.000 0.000 0.153 211 G HA3 0.305 4.265 3.960 0.000 0.000 0.153 211 G C -0.655 174.270 174.900 0.041 0.000 1.216 211 G CA -0.424 44.729 45.100 0.089 0.000 1.426 211 G HN -0.100 nan 8.290 nan 0.000 0.705 212 Q N -0.593 119.223 119.800 0.027 0.000 2.572 212 Q HA 0.581 4.921 4.340 0.000 0.000 0.284 212 Q C 0.680 176.678 176.000 -0.002 0.000 1.091 212 Q CA -0.135 55.666 55.803 -0.002 0.000 0.840 212 Q CB 1.326 30.052 28.738 -0.019 0.000 1.433 212 Q HN 1.881 nan 8.270 nan 0.000 0.471 213 G N -0.111 108.675 108.800 -0.023 0.000 2.176 213 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 213 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 213 G C 0.747 175.646 174.900 -0.002 0.000 0.979 213 G CA 0.753 45.842 45.100 -0.018 0.000 0.641 213 G HN 0.714 nan 8.290 nan 0.000 0.530 214 A N 0.403 123.211 122.820 -0.019 0.000 2.168 214 A HA 0.455 4.775 4.320 0.000 0.000 0.215 214 A C 2.560 180.130 177.584 -0.022 0.000 1.152 214 A CA 1.839 53.859 52.037 -0.029 0.000 0.716 214 A CB -0.600 18.358 19.000 -0.069 0.000 0.794 214 A HN 1.559 nan 8.150 nan 0.000 0.465 215 G N -0.327 108.460 108.800 -0.021 0.000 2.470 215 G HA2 0.051 4.011 3.960 0.000 0.000 0.220 215 G HA3 0.051 4.011 3.960 0.000 0.000 0.220 215 G C 1.233 176.142 174.900 0.014 0.000 1.121 215 G CA 0.968 46.055 45.100 -0.021 0.000 0.766 215 G HN 0.657 nan 8.290 nan 0.000 0.553 216 G N -0.147 108.691 108.800 0.064 0.000 2.985 216 G HA2 0.249 4.209 3.960 0.000 0.000 0.209 216 G HA3 0.249 4.209 3.960 0.000 0.000 0.209 216 G C 0.563 175.500 174.900 0.061 0.000 1.165 216 G CA -0.437 44.741 45.100 0.130 0.000 0.776 216 G HN 0.380 nan 8.290 nan 0.000 0.541 217 L N 1.044 122.282 121.223 0.025 0.000 2.601 217 L HA 0.411 4.751 4.340 0.000 0.000 0.277 217 L C 1.334 178.209 176.870 0.008 0.000 1.219 217 L CA 1.659 56.505 54.840 0.009 0.000 0.915 217 L CB 0.387 42.437 42.059 -0.016 0.000 1.160 217 L HN 0.369 nan 8.230 nan 0.000 0.494 218 G N 3.409 112.225 108.800 0.026 0.000 2.307 218 G HA2 -0.229 3.731 3.960 0.000 0.000 0.210 218 G HA3 -0.229 3.731 3.960 0.000 0.000 0.210 218 G C -0.150 174.828 174.900 0.130 0.000 1.005 218 G CA -0.049 45.086 45.100 0.059 0.000 0.634 218 G HN 0.760 nan 8.290 nan 0.000 0.496 219 L N 4.295 125.539 121.223 0.034 0.000 2.410 219 L HA 0.590 4.930 4.340 0.000 0.000 0.273 219 L C -1.246 175.585 176.870 -0.064 0.000 1.144 219 L CA -1.692 53.095 54.840 -0.088 0.000 0.863 219 L CB 0.174 42.125 42.059 -0.179 0.000 1.140 219 L HN 0.173 nan 8.230 nan 0.000 0.463 220 P HA 0.281 nan 4.420 nan 0.000 0.278 220 P C 0.032 177.266 177.300 -0.111 0.000 1.238 220 P CA -0.462 62.593 63.100 -0.074 0.000 0.794 220 P CB 1.292 32.950 31.700 -0.070 0.000 0.955 221 G N 0.987 109.723 108.800 -0.107 0.000 3.159 221 G HA2 0.075 4.036 3.960 0.000 0.000 0.232 221 G HA3 0.075 4.036 3.960 0.000 0.000 0.232 221 G C 0.118 174.816 174.900 -0.337 0.000 1.116 221 G CA -0.200 44.795 45.100 -0.175 0.000 0.767 221 G HN 0.648 nan 8.290 nan 0.000 0.547 222 D N -1.131 119.120 120.400 -0.247 0.000 2.398 222 D HA 0.314 4.954 4.640 0.000 0.000 0.247 222 D C -0.002 176.083 176.300 -0.358 0.000 1.227 222 D CA -0.748 53.098 54.000 -0.257 0.000 0.980 222 D CB 0.587 41.350 40.800 -0.060 0.000 1.106 222 D HN -0.057 nan 8.370 nan 0.000 0.493 223 F N -0.847 119.129 119.950 0.042 0.000 2.668 223 F HA 0.182 4.707 4.527 -0.003 0.000 0.297 223 F C 0.838 176.667 175.800 0.048 0.000 1.124 223 F CA -0.550 57.477 58.000 0.044 0.000 1.353 223 F CB -0.473 38.553 39.000 0.042 0.000 0.992 223 F HN 0.309 nan 8.300 nan 0.000 0.524 224 T N -1.530 113.116 114.554 0.152 0.000 2.900 224 T HA 0.071 4.421 4.350 0.000 0.000 0.307 224 T C -1.392 173.401 174.700 0.156 0.000 1.065 224 T CA -1.419 60.760 62.100 0.133 0.000 1.105 224 T CB 1.172 70.096 68.868 0.093 0.000 0.979 224 T HN -0.075 nan 8.240 nan 0.000 0.544 225 P HA -0.108 nan 4.420 nan 0.000 0.220 225 P C 1.751 179.229 177.300 0.297 0.000 1.148 225 P CA 1.191 64.421 63.100 0.218 0.000 0.803 225 P CB -0.191 31.647 31.700 0.229 0.000 0.782 226 S N 0.182 116.067 115.700 0.308 0.000 2.371 226 S HA -0.024 4.446 4.470 0.000 0.000 0.224 226 S C 2.259 177.009 174.600 0.251 0.000 1.029 226 S CA 1.003 59.454 58.200 0.418 0.000 0.978 226 S CB -1.441 61.983 63.200 0.373 0.000 0.833 226 S HN 0.132 nan 8.310 nan 0.000 0.466 227 A N 2.547 125.443 122.820 0.127 0.000 1.898 227 A HA -0.011 4.309 4.320 0.000 0.000 0.216 227 A C 2.403 179.993 177.584 0.010 0.000 1.181 227 A CA 1.175 53.217 52.037 0.007 0.000 0.620 227 A CB -0.563 18.417 19.000 -0.033 0.000 0.819 227 A HN 0.522 nan 8.150 nan 0.000 0.442 228 R N -2.050 118.499 120.500 0.083 0.000 2.081 228 R HA -0.102 4.238 4.340 0.000 0.000 0.235 228 R C 1.999 178.333 176.300 0.056 0.000 1.131 228 R CA 1.494 57.641 56.100 0.078 0.000 0.960 228 R CB -0.544 29.837 30.300 0.135 0.000 0.856 228 R HN 0.565 nan 8.270 nan 0.000 0.436 229 F N 1.744 121.665 119.950 -0.048 0.000 2.095 229 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 229 F C 2.027 177.779 175.800 -0.081 0.000 1.104 229 F CA 1.516 59.456 58.000 -0.099 0.000 1.232 229 F CB -0.203 38.668 39.000 -0.214 0.000 0.987 229 F HN -0.098 nan 8.300 nan 0.000 0.475 230 L N -0.323 121.003 121.223 0.171 0.000 2.017 230 L HA -0.213 4.128 4.340 0.000 0.000 0.208 230 L C 2.657 179.460 176.870 -0.111 0.000 1.073 230 L CA 1.434 56.302 54.840 0.046 0.000 0.745 230 L CB -0.674 41.237 42.059 -0.247 0.000 0.894 230 L HN 0.032 nan 8.230 nan 0.000 0.432 231 R N -0.532 119.832 120.500 -0.227 0.000 2.075 231 R HA -0.100 4.240 4.340 0.000 0.000 0.232 231 R C 2.261 178.378 176.300 -0.304 0.000 1.126 231 R CA 1.180 57.022 56.100 -0.431 0.000 0.963 231 R CB -0.533 29.606 30.300 -0.268 0.000 0.858 231 R HN 0.196 nan 8.270 nan 0.000 0.435 232 V N 1.170 120.986 119.914 -0.163 0.000 2.343 232 V HA -0.238 3.882 4.120 0.000 0.000 0.247 232 V C 2.474 178.462 176.094 -0.177 0.000 1.051 232 V CA 2.014 64.238 62.300 -0.126 0.000 1.036 232 V CB -0.660 31.057 31.823 -0.176 0.000 0.654 232 V HN 0.392 nan 8.190 nan 0.000 0.451 233 A N -1.328 121.316 122.820 -0.293 0.000 1.898 233 A HA -0.188 4.132 4.320 0.000 0.000 0.216 233 A C 2.068 179.461 177.584 -0.318 0.000 1.181 233 A CA 1.644 53.481 52.037 -0.333 0.000 0.620 233 A CB -0.696 18.079 19.000 -0.375 0.000 0.819 233 A HN 0.552 nan 8.150 nan 0.000 0.442 234 Y N -1.763 118.415 120.300 -0.204 0.000 2.263 234 Y HA -0.189 4.362 4.550 0.002 0.000 0.292 234 Y C 2.242 178.283 175.900 0.235 0.000 1.130 234 Y CA 1.327 59.358 58.100 -0.114 0.000 1.179 234 Y CB -0.341 37.905 38.460 -0.357 0.000 0.998 234 Y HN 0.498 nan 8.280 nan 0.000 0.532 235 W N 0.005 121.399 121.300 0.156 0.000 2.518 235 W HA -0.087 4.570 4.660 -0.005 0.000 0.273 235 W C 2.433 178.971 176.519 0.033 0.000 1.247 235 W CA 0.324 57.741 57.345 0.119 0.000 1.288 235 W CB -0.068 29.447 29.460 0.091 0.000 1.107 235 W HN -0.087 nan 8.180 nan 0.000 0.586 236 K N 1.999 122.498 120.400 0.164 0.000 2.026 236 K HA -0.255 4.065 4.320 0.000 0.000 0.208 236 K C 2.049 178.638 176.600 -0.019 0.000 1.048 236 K CA 1.827 58.134 56.287 0.034 0.000 0.929 236 K CB -0.249 32.215 32.500 -0.059 0.000 0.713 236 K HN -0.039 nan 8.250 nan 0.000 0.439 237 K N -0.566 119.764 120.400 -0.117 0.000 2.032 237 K HA -0.194 4.126 4.320 0.000 0.000 0.209 237 K C 1.488 177.900 176.600 -0.313 0.000 1.048 237 K CA 1.826 57.916 56.287 -0.329 0.000 0.927 237 K CB -0.139 31.979 32.500 -0.638 0.000 0.712 237 K HN 0.223 nan 8.250 nan 0.000 0.441 238 Y N 0.425 120.827 120.300 0.169 0.000 2.478 238 Y HA 0.187 4.737 4.550 0.001 0.000 0.261 238 Y C 0.450 176.389 175.900 0.065 0.000 1.127 238 Y CA 0.019 58.202 58.100 0.138 0.000 1.288 238 Y CB 0.136 38.723 38.460 0.213 0.000 1.084 238 Y HN -0.144 nan 8.280 nan 0.000 0.530 239 T N 2.424 117.084 114.554 0.178 0.000 2.902 239 T HA -0.007 4.343 4.350 0.000 0.000 0.301 239 T C 0.174 174.901 174.700 0.046 0.000 1.012 239 T CA -0.270 61.875 62.100 0.075 0.000 1.151 239 T CB 0.211 69.118 68.868 0.065 0.000 0.946 239 T HN 0.203 nan 8.240 nan 0.000 0.542 240 E N 2.120 122.332 120.200 0.020 0.000 2.534 240 E HA -0.052 4.298 4.350 0.000 0.000 0.264 240 E C 0.266 176.867 176.600 0.002 0.000 0.981 240 E CA 0.320 56.726 56.400 0.010 0.000 0.948 240 E CB 0.490 30.185 29.700 -0.008 0.000 0.934 240 E HN 0.370 nan 8.360 nan 0.000 0.459 241 K N 1.380 121.780 120.400 0.000 0.000 2.448 241 K HA 0.113 4.433 4.320 0.000 0.000 0.278 241 K C -0.553 176.038 176.600 -0.016 0.000 1.009 241 K CA -0.154 56.129 56.287 -0.008 0.000 0.995 241 K CB 0.559 33.055 32.500 -0.007 0.000 0.917 241 K HN 0.537 nan 8.250 nan 0.000 0.481 242 A N 4.114 126.920 122.820 -0.024 0.000 2.440 242 A HA 0.100 4.421 4.320 0.000 0.000 0.251 242 A C 0.179 177.746 177.584 -0.029 0.000 1.089 242 A CA -0.001 52.016 52.037 -0.034 0.000 0.779 242 A CB 0.356 19.325 19.000 -0.052 0.000 1.022 242 A HN 0.941 nan 8.150 nan 0.000 0.492 243 K N 0.612 120.995 120.400 -0.030 0.000 2.379 243 K HA 0.050 4.370 4.320 0.000 0.000 0.194 243 K C -0.154 176.431 176.600 -0.025 0.000 1.031 243 K CA 0.934 57.208 56.287 -0.023 0.000 1.037 243 K CB 0.050 32.539 32.500 -0.019 0.000 0.824 243 K HN 0.939 nan 8.250 nan 0.000 0.516 244 N N -1.880 116.798 118.700 -0.036 0.000 3.106 244 N HA -0.021 4.720 4.740 0.000 0.000 0.253 244 N C 0.078 175.554 175.510 -0.057 0.000 1.506 244 N CA -0.840 52.188 53.050 -0.036 0.000 0.876 244 N CB 0.686 39.155 38.487 -0.030 0.000 1.452 244 N HN -0.156 nan 8.380 nan 0.000 0.542 245 E N -0.561 119.609 120.200 -0.050 0.000 2.058 245 E HA -0.190 4.160 4.350 0.000 0.000 0.194 245 E C 0.688 177.194 176.600 -0.158 0.000 0.997 245 E CA 2.188 58.543 56.400 -0.075 0.000 0.801 245 E CB -0.218 29.473 29.700 -0.014 0.000 0.746 245 E HN 0.659 nan 8.360 nan 0.000 0.450 246 T N 0.789 115.264 114.554 -0.132 0.000 2.746 246 T HA -0.137 4.213 4.350 0.000 0.000 0.267 246 T C 1.527 176.109 174.700 -0.197 0.000 1.039 246 T CA 1.416 63.404 62.100 -0.186 0.000 1.142 246 T CB -0.204 68.601 68.868 -0.106 0.000 0.866 246 T HN 0.281 nan 8.240 nan 0.000 0.444 247 E N 0.407 120.529 120.200 -0.130 0.000 2.153 247 E HA -0.077 4.273 4.350 0.000 0.000 0.194 247 E C 2.509 179.025 176.600 -0.141 0.000 0.988 247 E CA 0.816 57.151 56.400 -0.109 0.000 0.811 247 E CB -0.332 29.329 29.700 -0.066 0.000 0.746 247 E HN 0.545 nan 8.360 nan 0.000 0.466 248 G N 1.062 109.764 108.800 -0.163 0.000 2.421 248 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 248 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 248 G C 1.748 176.462 174.900 -0.309 0.000 1.171 248 G CA 0.854 45.843 45.100 -0.184 0.000 0.775 248 G HN 0.126 nan 8.290 nan 0.000 0.543 249 V N 0.857 120.490 119.914 -0.468 0.000 2.295 249 V HA -0.200 3.920 4.120 0.000 0.000 0.246 249 V C 3.145 178.799 176.094 -0.733 0.000 1.049 249 V CA 2.401 64.231 62.300 -0.783 0.000 1.024 249 V CB -1.085 30.101 31.823 -1.062 0.000 0.648 249 V HN 0.386 nan 8.190 nan 0.000 0.447 250 T N 0.553 114.845 114.554 -0.436 0.000 2.635 250 T HA -0.217 4.133 4.350 0.000 0.000 0.267 250 T C 1.832 176.439 174.700 -0.155 0.000 1.040 250 T CA 2.009 63.949 62.100 -0.268 0.000 1.156 250 T CB -0.430 68.361 68.868 -0.129 0.000 0.863 250 T HN 0.450 nan 8.240 nan 0.000 0.430 251 N N 1.118 119.770 118.700 -0.081 0.000 2.120 251 N HA 0.030 4.770 4.740 0.000 0.000 0.188 251 N C 1.882 177.392 175.510 -0.000 0.000 1.024 251 N CA 0.790 53.853 53.050 0.022 0.000 0.852 251 N CB -0.704 37.777 38.487 -0.010 0.000 1.003 251 N HN 0.316 nan 8.380 nan 0.000 0.424 252 L N -0.347 120.804 121.223 -0.121 0.000 2.042 252 L HA -0.159 4.181 4.340 0.000 0.000 0.210 252 L C 1.853 178.791 176.870 0.112 0.000 1.076 252 L CA 1.036 55.830 54.840 -0.077 0.000 0.749 252 L CB -0.380 41.547 42.059 -0.219 0.000 0.893 252 L HN 0.083 nan 8.230 nan 0.000 0.432 253 F N -0.802 119.062 119.950 -0.143 0.000 2.259 253 F HA -0.105 4.422 4.527 0.001 0.000 0.298 253 F C 2.498 178.209 175.800 -0.149 0.000 1.088 253 F CA 0.869 58.768 58.000 -0.168 0.000 1.358 253 F CB -1.215 37.648 39.000 -0.228 0.000 1.040 253 F HN 0.156 nan 8.300 nan 0.000 0.505 254 H N -0.518 118.631 119.070 0.133 0.000 2.357 254 H HA -0.077 4.479 4.556 -0.001 0.000 0.301 254 H C 2.331 177.704 175.328 0.075 0.000 1.082 254 H CA 1.575 57.662 56.048 0.065 0.000 1.342 254 H CB -0.087 29.683 29.762 0.012 0.000 1.389 254 H HN 0.119 nan 8.280 nan 0.000 0.511 255 I N 0.283 120.976 120.570 0.207 0.000 2.252 255 I HA -0.239 3.932 4.170 0.000 0.000 0.245 255 I C 1.649 177.877 176.117 0.184 0.000 1.102 255 I CA 1.077 62.497 61.300 0.200 0.000 1.385 255 I CB -0.083 38.010 38.000 0.155 0.000 1.064 255 I HN 0.227 nan 8.210 nan 0.000 0.414 256 L N 0.383 121.688 121.223 0.138 0.000 2.465 256 L HA -0.093 4.247 4.340 0.000 0.000 0.224 256 L C 2.648 179.576 176.870 0.097 0.000 1.145 256 L CA 0.793 55.690 54.840 0.096 0.000 0.834 256 L CB -0.508 41.581 42.059 0.050 0.000 0.944 256 L HN 0.348 nan 8.230 nan 0.000 0.451 257 S N -0.517 115.252 115.700 0.115 0.000 2.419 257 S HA -0.193 4.277 4.470 0.000 0.000 0.233 257 S C 2.129 176.826 174.600 0.162 0.000 1.016 257 S CA 1.284 59.548 58.200 0.107 0.000 0.974 257 S CB -0.476 62.793 63.200 0.115 0.000 0.786 257 S HN 0.544 nan 8.310 nan 0.000 0.492 258 S N 1.100 116.925 115.700 0.208 0.000 2.555 258 S HA 0.050 4.520 4.470 0.000 0.000 0.230 258 S C 1.264 176.011 174.600 0.246 0.000 0.978 258 S CA 0.453 58.802 58.200 0.248 0.000 0.934 258 S CB -0.456 62.978 63.200 0.389 0.000 0.766 258 S HN 1.164 nan 8.310 nan 0.000 0.533 259 V N -1.370 118.697 119.914 0.254 0.000 3.078 259 V HA 0.467 4.587 4.120 0.000 0.000 0.344 259 V C -0.247 176.006 176.094 0.265 0.000 1.409 259 V CA -0.763 61.741 62.300 0.340 0.000 1.146 259 V CB -1.190 30.755 31.823 0.203 0.000 1.126 259 V HN 0.289 nan 8.190 nan 0.000 0.513 260 N N 1.772 120.599 118.700 0.211 0.000 2.430 260 N HA 0.459 5.199 4.740 0.000 0.000 0.265 260 N C -0.552 174.939 175.510 -0.030 0.000 1.100 260 N CA -0.299 52.790 53.050 0.064 0.000 0.961 260 N CB 0.690 39.202 38.487 0.042 0.000 1.075 260 N HN 0.537 nan 8.380 nan 0.000 0.478 261 I N 5.015 125.469 120.570 -0.192 0.000 2.312 261 I HA 0.336 4.506 4.170 0.000 0.000 0.290 261 I C -2.063 174.014 176.117 -0.067 0.000 1.008 261 I CA -2.176 58.837 61.300 -0.478 0.000 1.226 261 I CB 1.494 39.133 38.000 -0.601 0.000 1.371 261 I HN 0.389 nan 8.210 nan 0.000 0.468 262 P HA 0.142 nan 4.420 nan 0.000 0.274 262 P C -0.789 176.571 177.300 0.099 0.000 1.231 262 P CA -0.541 62.669 63.100 0.184 0.000 0.790 262 P CB 0.571 32.336 31.700 0.107 0.000 0.951 263 K N 1.306 121.738 120.400 0.053 0.000 2.412 263 K HA 0.313 4.633 4.320 0.000 0.000 0.281 263 K C 1.218 177.778 176.600 -0.067 0.000 1.027 263 K CA 1.024 57.209 56.287 -0.171 0.000 0.989 263 K CB -0.341 31.890 32.500 -0.447 0.000 0.935 263 K HN 0.822 nan 8.250 nan 0.000 0.475 264 G N 0.980 109.746 108.800 -0.057 0.000 2.238 264 G HA2 -0.255 3.706 3.960 0.000 0.000 0.217 264 G HA3 -0.255 3.706 3.960 0.000 0.000 0.217 264 G C 0.815 175.715 174.900 -0.001 0.000 0.996 264 G CA 0.072 45.154 45.100 -0.030 0.000 0.632 264 G HN 0.418 nan 8.290 nan 0.000 0.503 265 V N 0.241 120.158 119.914 0.004 0.000 2.591 265 V HA 0.207 4.327 4.120 0.000 0.000 0.249 265 V C 1.175 177.298 176.094 0.047 0.000 1.053 265 V CA 1.804 64.129 62.300 0.040 0.000 1.068 265 V CB 0.611 32.465 31.823 0.050 0.000 0.689 265 V HN 0.337 nan 8.190 nan 0.000 0.462 266 V N 1.715 121.627 119.914 -0.004 0.000 2.443 266 V HA 0.436 4.557 4.120 0.000 0.000 0.293 266 V C -0.551 175.535 176.094 -0.013 0.000 1.021 266 V CA -0.440 61.864 62.300 0.007 0.000 0.848 266 V CB 1.825 33.635 31.823 -0.021 0.000 0.998 266 V HN 0.145 nan 8.190 nan 0.000 0.424 267 L N 4.098 125.318 121.223 -0.006 0.000 2.334 267 L HA 0.650 4.991 4.340 0.000 0.000 0.273 267 L C 0.912 177.763 176.870 -0.032 0.000 1.013 267 L CA -0.522 54.305 54.840 -0.022 0.000 0.816 267 L CB 2.341 44.391 42.059 -0.015 0.000 1.278 267 L HN 0.757 nan 8.230 nan 0.000 0.431 268 T N -2.122 112.400 114.554 -0.053 0.000 2.732 268 T HA 0.053 4.403 4.350 0.000 0.000 0.287 268 T C 0.940 175.615 174.700 -0.042 0.000 0.993 268 T CA -0.390 61.674 62.100 -0.059 0.000 0.966 268 T CB 0.337 69.152 68.868 -0.089 0.000 1.047 268 T HN 0.696 nan 8.240 nan 0.000 0.527 269 N N -0.662 118.013 118.700 -0.041 0.000 2.571 269 N HA -0.039 4.701 4.740 0.000 0.000 0.189 269 N C 1.028 176.518 175.510 -0.034 0.000 1.154 269 N CA 0.429 53.459 53.050 -0.033 0.000 0.907 269 N CB -0.351 38.117 38.487 -0.032 0.000 0.977 269 N HN 0.770 nan 8.380 nan 0.000 0.449 270 E N -0.634 119.541 120.200 -0.041 0.000 2.474 270 E HA 0.130 4.480 4.350 0.000 0.000 0.195 270 E C 0.496 177.077 176.600 -0.031 0.000 1.039 270 E CA 0.159 56.538 56.400 -0.036 0.000 0.881 270 E CB -0.050 29.625 29.700 -0.042 0.000 0.970 270 E HN 0.547 nan 8.360 nan 0.000 0.486 271 G N 2.412 111.193 108.800 -0.032 0.000 2.159 271 G HA2 -0.301 3.659 3.960 0.000 0.000 0.256 271 G HA3 -0.301 3.659 3.960 0.000 0.000 0.256 271 G C 0.085 174.967 174.900 -0.031 0.000 0.977 271 G CA 0.138 45.222 45.100 -0.027 0.000 0.652 271 G HN 0.148 nan 8.290 nan 0.000 0.531 272 K N 1.142 121.516 120.400 -0.042 0.000 2.298 272 K HA 0.395 4.716 4.320 0.000 0.000 0.280 272 K C 0.412 176.986 176.600 -0.044 0.000 1.032 272 K CA -0.048 56.212 56.287 -0.045 0.000 0.958 272 K CB 0.701 33.163 32.500 -0.064 0.000 0.978 272 K HN 0.091 nan 8.250 nan 0.000 0.472 273 T N 2.570 117.112 114.554 -0.020 0.000 2.853 273 T HA -0.033 4.317 4.350 0.000 0.000 0.298 273 T C -0.261 174.468 174.700 0.049 0.000 0.978 273 T CA 0.147 62.251 62.100 0.007 0.000 1.152 273 T CB 0.170 69.028 68.868 -0.017 0.000 0.914 273 T HN 0.434 nan 8.240 nan 0.000 0.539 274 D N 3.421 123.817 120.400 -0.007 0.000 2.392 274 D HA 0.384 5.024 4.640 0.000 0.000 0.228 274 D C -0.808 175.476 176.300 -0.027 0.000 1.074 274 D CA -0.611 53.339 54.000 -0.084 0.000 0.838 274 D CB 0.267 40.980 40.800 -0.146 0.000 1.067 274 D HN 0.544 nan 8.370 nan 0.000 0.511 275 Y N -0.512 119.695 120.300 -0.155 0.000 2.638 275 Y HA 0.589 5.139 4.550 -0.000 0.000 0.339 275 Y C -0.553 175.290 175.900 -0.095 0.000 1.084 275 Y CA -1.301 56.704 58.100 -0.157 0.000 1.068 275 Y CB 0.741 39.061 38.460 -0.233 0.000 1.294 275 Y HN 0.016 nan 8.280 nan 0.000 0.480 276 T N 3.247 117.827 114.554 0.043 0.000 2.776 276 T HA 0.256 4.606 4.350 0.000 0.000 0.292 276 T C 1.245 175.999 174.700 0.090 0.000 0.921 276 T CA 0.059 62.145 62.100 -0.024 0.000 1.038 276 T CB -0.306 68.574 68.868 0.020 0.000 0.910 276 T HN 0.677 nan 8.240 nan 0.000 0.536 277 I N 2.455 122.925 120.570 -0.167 0.000 2.233 277 I HA 0.013 4.183 4.170 0.000 0.000 0.243 277 I C 0.612 176.815 176.117 0.144 0.000 1.093 277 I CA 1.006 62.320 61.300 0.023 0.000 1.380 277 I CB 0.044 38.038 38.000 -0.009 0.000 1.067 277 I HN 0.686 nan 8.210 nan 0.000 0.413 278 Y N -1.864 118.412 120.300 -0.041 0.000 2.655 278 Y HA 0.643 5.194 4.550 0.001 0.000 0.336 278 Y C -1.000 174.844 175.900 -0.093 0.000 1.154 278 Y CA -1.393 56.642 58.100 -0.110 0.000 1.055 278 Y CB 0.971 39.314 38.460 -0.195 0.000 1.295 278 Y HN -0.364 nan 8.280 nan 0.000 0.465 279 T N 2.336 116.922 114.554 0.054 0.000 2.879 279 T HA 0.621 4.971 4.350 0.000 0.000 0.290 279 T C -1.018 173.710 174.700 0.047 0.000 0.993 279 T CA -0.763 61.248 62.100 -0.147 0.000 0.975 279 T CB 1.141 69.685 68.868 -0.541 0.000 0.981 279 T HN 0.900 nan 8.240 nan 0.000 0.439 280 S N 1.502 117.348 115.700 0.243 0.000 2.568 280 S HA 0.958 5.429 4.470 0.000 0.000 0.293 280 S C -0.742 174.038 174.600 0.300 0.000 1.089 280 S CA -0.960 57.431 58.200 0.318 0.000 0.945 280 S CB 2.076 65.479 63.200 0.337 0.000 1.077 280 S HN 1.044 nan 8.310 nan 0.000 0.485 281 A N 2.432 125.347 122.820 0.158 0.000 2.515 281 A HA 0.925 5.245 4.320 0.000 0.000 0.296 281 A C -0.605 176.980 177.584 0.001 0.000 1.094 281 A CA -1.050 50.981 52.037 -0.010 0.000 0.718 281 A CB 1.663 20.477 19.000 -0.310 0.000 1.307 281 A HN 1.416 nan 8.150 nan 0.000 0.408 282 M N -0.034 119.631 119.600 0.108 0.000 2.578 282 M HA 0.691 5.171 4.480 0.000 0.000 0.276 282 M C -1.511 174.917 176.300 0.213 0.000 1.245 282 M CA -0.532 54.895 55.300 0.212 0.000 0.871 282 M CB 1.480 34.254 32.600 0.291 0.000 1.722 282 M HN 0.953 nan 8.290 nan 0.000 0.473 283 C N 1.583 121.010 119.300 0.213 0.000 2.431 283 C HA 0.823 5.283 4.460 0.000 0.000 0.321 283 C C 1.418 176.481 174.990 0.122 0.000 1.202 283 C CA 0.458 59.568 59.018 0.153 0.000 1.398 283 C CB 1.115 28.951 27.740 0.161 0.000 2.047 283 C HN 1.095 nan 8.230 nan 0.000 0.465 284 A N 3.370 126.247 122.820 0.096 0.000 1.902 284 A HA -0.131 4.190 4.320 0.000 0.000 0.217 284 A C 1.883 179.497 177.584 0.050 0.000 1.181 284 A CA 1.785 53.864 52.037 0.070 0.000 0.623 284 A CB -0.397 18.634 19.000 0.051 0.000 0.818 284 A HN 0.924 nan 8.150 nan 0.000 0.443 285 Q N -0.005 119.823 119.800 0.046 0.000 2.172 285 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 285 Q C 2.310 178.331 176.000 0.036 0.000 0.964 285 Q CA 1.806 57.628 55.803 0.032 0.000 0.855 285 Q CB -0.162 28.591 28.738 0.026 0.000 0.918 285 Q HN 0.817 nan 8.270 nan 0.000 0.444 286 S N -1.068 114.663 115.700 0.052 0.000 2.503 286 S HA 0.134 4.604 4.470 0.000 0.000 0.215 286 S C 0.328 174.955 174.600 0.044 0.000 1.003 286 S CA -0.019 58.210 58.200 0.048 0.000 0.910 286 S CB 0.237 63.477 63.200 0.067 0.000 0.790 286 S HN 0.155 nan 8.310 nan 0.000 0.514 287 K N 1.253 121.689 120.400 0.060 0.000 3.071 287 K HA -0.107 4.213 4.320 0.000 0.000 0.265 287 K C -1.113 175.516 176.600 0.048 0.000 1.060 287 K CA 0.705 57.033 56.287 0.067 0.000 0.767 287 K CB -2.288 30.243 32.500 0.051 0.000 1.241 287 K HN 0.433 nan 8.250 nan 0.000 0.486 288 N N 0.435 119.153 118.700 0.030 0.000 2.473 288 N HA 0.340 5.080 4.740 0.000 0.000 0.291 288 N C -1.082 174.366 175.510 -0.103 0.000 1.083 288 N CA -0.386 52.590 53.050 -0.122 0.000 0.951 288 N CB 0.797 39.127 38.487 -0.262 0.000 1.164 288 N HN 0.180 nan 8.380 nan 0.000 0.480 289 Y N 1.793 121.897 120.300 -0.326 0.000 2.350 289 Y HA 0.412 4.962 4.550 0.001 0.000 0.338 289 Y C -1.375 174.397 175.900 -0.214 0.000 0.961 289 Y CA -0.685 57.344 58.100 -0.118 0.000 1.100 289 Y CB 0.654 39.107 38.460 -0.010 0.000 1.179 289 Y HN 0.442 nan 8.280 nan 0.000 0.454 290 Y N 6.452 126.600 120.300 -0.253 0.000 2.485 290 Y HA 0.642 5.192 4.550 0.001 0.000 0.345 290 Y C -0.939 175.025 175.900 0.106 0.000 0.998 290 Y CA -1.189 56.892 58.100 -0.031 0.000 1.059 290 Y CB 1.778 40.189 38.460 -0.081 0.000 1.234 290 Y HN 0.513 nan 8.280 nan 0.000 0.461 291 F N -0.200 119.864 119.950 0.190 0.000 2.678 291 F HA 0.794 5.321 4.527 -0.000 0.000 0.308 291 F C -1.829 173.986 175.800 0.024 0.000 1.118 291 F CA -1.530 56.536 58.000 0.109 0.000 0.959 291 F CB 1.525 40.556 39.000 0.053 0.000 1.305 291 F HN 0.425 nan 8.300 nan 0.000 0.443 292 K N 2.565 122.935 120.400 -0.049 0.000 2.433 292 K HA 0.901 5.221 4.320 0.000 0.000 0.252 292 K C -1.928 174.630 176.600 -0.069 0.000 1.015 292 K CA -1.030 55.148 56.287 -0.182 0.000 0.860 292 K CB 2.942 35.293 32.500 -0.249 0.000 1.359 292 K HN 0.810 nan 8.250 nan 0.000 0.452 293 L N 0.332 121.496 121.223 -0.098 0.000 2.283 293 L HA 0.366 4.706 4.340 0.000 0.000 0.259 293 L C 0.726 177.594 176.870 -0.003 0.000 1.027 293 L CA -1.107 53.690 54.840 -0.071 0.000 0.828 293 L CB 0.999 42.977 42.059 -0.134 0.000 1.380 293 L HN 0.710 nan 8.230 nan 0.000 0.425 294 Y N 0.647 120.944 120.300 -0.005 0.000 2.151 294 Y HA -0.260 4.289 4.550 -0.002 0.000 0.284 294 Y C 1.661 177.567 175.900 0.011 0.000 1.166 294 Y CA 2.046 60.170 58.100 0.040 0.000 1.163 294 Y CB 0.202 38.760 38.460 0.164 0.000 0.974 294 Y HN 0.567 nan 8.280 nan 0.000 0.511 295 D N -0.553 119.949 120.400 0.169 0.000 2.339 295 D HA 0.010 4.650 4.640 0.000 0.000 0.217 295 D C -0.308 175.997 176.300 0.008 0.000 1.050 295 D CA 0.343 54.398 54.000 0.092 0.000 0.856 295 D CB -0.110 40.787 40.800 0.163 0.000 0.922 295 D HN 0.193 nan 8.370 nan 0.000 0.518 296 N N 0.079 118.759 118.700 -0.033 0.000 2.571 296 N HA 0.003 4.743 4.740 0.000 0.000 0.286 296 N C 0.026 175.475 175.510 -0.102 0.000 1.138 296 N CA -0.216 52.801 53.050 -0.054 0.000 0.859 296 N CB 1.777 40.244 38.487 -0.032 0.000 1.414 296 N HN -0.376 nan 8.380 nan 0.000 0.529 297 S N 2.052 117.690 115.700 -0.103 0.000 2.481 297 S HA 0.077 4.547 4.470 0.000 0.000 0.231 297 S C 0.771 175.311 174.600 -0.101 0.000 0.996 297 S CA 0.338 58.469 58.200 -0.115 0.000 0.942 297 S CB -0.023 63.120 63.200 -0.094 0.000 0.768 297 S HN 0.542 nan 8.310 nan 0.000 0.520 298 R N 1.493 121.937 120.500 -0.093 0.000 2.401 298 R HA 0.228 4.568 4.340 0.000 0.000 0.299 298 R C -0.695 175.526 176.300 -0.131 0.000 1.064 298 R CA -0.130 55.917 56.100 -0.088 0.000 1.000 298 R CB 0.217 30.473 30.300 -0.073 0.000 0.973 298 R HN 0.308 nan 8.270 nan 0.000 0.438 299 I N 3.042 123.562 120.570 -0.084 0.000 2.496 299 I HA 0.035 4.205 4.170 0.000 0.000 0.285 299 I C 0.297 176.319 176.117 -0.159 0.000 1.080 299 I CA 0.339 61.591 61.300 -0.079 0.000 1.404 299 I CB 1.543 39.589 38.000 0.076 0.000 1.403 299 I HN 0.560 nan 8.210 nan 0.000 0.539 300 S N 4.328 119.798 115.700 -0.384 0.000 2.593 300 S HA 0.824 5.295 4.470 0.000 0.000 0.297 300 S C -0.337 174.130 174.600 -0.222 0.000 1.112 300 S CA -0.626 57.343 58.200 -0.385 0.000 1.043 300 S CB 1.873 64.621 63.200 -0.753 0.000 1.054 300 S HN 0.725 nan 8.310 nan 0.000 0.516 301 A N 1.834 124.572 122.820 -0.137 0.000 2.435 301 A HA 0.831 5.151 4.320 0.000 0.000 0.304 301 A C -1.354 176.106 177.584 -0.207 0.000 1.064 301 A CA -0.598 51.318 52.037 -0.201 0.000 0.727 301 A CB 1.301 20.122 19.000 -0.298 0.000 1.284 301 A HN 0.597 nan 8.150 nan 0.000 0.415 302 V N 1.272 121.050 119.914 -0.228 0.000 2.638 302 V HA 0.591 4.711 4.120 0.000 0.000 0.306 302 V C 0.194 176.160 176.094 -0.214 0.000 1.052 302 V CA -0.472 61.636 62.300 -0.320 0.000 0.885 302 V CB 1.953 33.502 31.823 -0.457 0.000 0.999 302 V HN 1.011 nan 8.190 nan 0.000 0.424 303 S N 4.113 119.710 115.700 -0.171 0.000 2.457 303 S HA 0.354 4.824 4.470 0.000 0.000 0.289 303 S C 0.699 175.273 174.600 -0.045 0.000 1.163 303 S CA -0.527 57.617 58.200 -0.093 0.000 1.078 303 S CB 1.169 64.331 63.200 -0.062 0.000 0.987 303 S HN 0.671 nan 8.310 nan 0.000 0.482 304 L N 5.723 126.939 121.223 -0.012 0.000 2.017 304 L HA 0.035 4.376 4.340 0.000 0.000 0.208 304 L C 2.008 178.890 176.870 0.019 0.000 1.073 304 L CA 1.981 56.828 54.840 0.013 0.000 0.745 304 L CB -0.605 41.475 42.059 0.035 0.000 0.894 304 L HN 0.721 nan 8.230 nan 0.000 0.432 305 M N -0.728 118.882 119.600 0.016 0.000 2.394 305 M HA 0.055 4.535 4.480 0.000 0.000 0.264 305 M C 2.272 178.584 176.300 0.020 0.000 1.073 305 M CA 1.181 56.494 55.300 0.020 0.000 1.111 305 M CB -1.684 30.927 32.600 0.019 0.000 1.401 305 M HN 0.418 nan 8.290 nan 0.000 0.448 306 A N -0.092 122.739 122.820 0.018 0.000 2.067 306 A HA -0.066 4.254 4.320 0.000 0.000 0.219 306 A C 1.199 178.805 177.584 0.036 0.000 1.158 306 A CA 1.020 53.071 52.037 0.024 0.000 0.661 306 A CB -0.190 18.822 19.000 0.020 0.000 0.801 306 A HN 0.342 nan 8.150 nan 0.000 0.452 307 E N -0.065 120.160 120.200 0.041 0.000 2.267 307 E HA 0.146 4.496 4.350 0.000 0.000 0.258 307 E C -0.611 176.004 176.600 0.025 0.000 1.074 307 E CA -0.893 55.534 56.400 0.045 0.000 0.915 307 E CB 0.197 29.935 29.700 0.064 0.000 1.186 307 E HN 0.236 nan 8.360 nan 0.000 0.439 308 N N 1.521 120.231 118.700 0.016 0.000 2.406 308 N HA -0.034 4.706 4.740 0.000 0.000 0.265 308 N C 0.369 175.883 175.510 0.007 0.000 1.203 308 N CA -0.036 53.020 53.050 0.011 0.000 0.945 308 N CB 0.175 38.665 38.487 0.005 0.000 1.165 308 N HN 0.203 nan 8.380 nan 0.000 0.485 309 L N 3.236 124.467 121.223 0.014 0.000 2.465 309 L HA 0.032 4.372 4.340 0.000 0.000 0.224 309 L C 0.716 177.597 176.870 0.019 0.000 1.145 309 L CA 1.018 55.868 54.840 0.017 0.000 0.834 309 L CB -0.917 41.164 42.059 0.036 0.000 0.944 309 L HN 0.563 nan 8.230 nan 0.000 0.451 310 N N -1.926 116.784 118.700 0.018 0.000 2.238 310 N HA 0.042 4.782 4.740 0.000 0.000 0.222 310 N C 0.409 175.928 175.510 0.016 0.000 1.133 310 N CA -0.063 52.998 53.050 0.019 0.000 0.854 310 N CB 0.354 38.852 38.487 0.018 0.000 1.041 310 N HN 0.010 nan 8.380 nan 0.000 0.510 311 S N 0.430 116.136 115.700 0.010 0.000 2.554 311 S HA -0.063 4.408 4.470 0.000 0.000 0.290 311 S C 1.110 175.730 174.600 0.034 0.000 1.309 311 S CA 0.155 58.360 58.200 0.008 0.000 1.047 311 S CB 0.492 63.685 63.200 -0.012 0.000 0.828 311 S HN 0.209 nan 8.310 nan 0.000 0.509 312 Q N 1.831 121.649 119.800 0.031 0.000 2.319 312 Q HA 0.327 4.667 4.340 0.000 0.000 0.202 312 Q C -0.429 175.624 176.000 0.089 0.000 0.896 312 Q CA 0.338 56.168 55.803 0.044 0.000 0.942 312 Q CB 0.179 28.922 28.738 0.009 0.000 1.083 312 Q HN 0.596 nan 8.270 nan 0.000 0.510 313 D N -0.729 119.724 120.400 0.089 0.000 2.552 313 D HA 0.364 5.005 4.640 0.000 0.000 0.239 313 D C -0.270 176.026 176.300 -0.006 0.000 1.139 313 D CA -0.635 53.431 54.000 0.111 0.000 0.914 313 D CB 2.073 42.889 40.800 0.028 0.000 1.461 313 D HN -0.062 nan 8.370 nan 0.000 0.462 314 L N 0.881 122.039 121.223 -0.108 0.000 2.473 314 L HA 0.283 4.624 4.340 0.000 0.000 0.268 314 L C 0.189 176.936 176.870 -0.205 0.000 1.215 314 L CA 0.048 54.718 54.840 -0.283 0.000 0.823 314 L CB 0.309 42.168 42.059 -0.334 0.000 1.099 314 L HN 0.219 nan 8.230 nan 0.000 0.483 315 I N 0.968 121.402 120.570 -0.227 0.000 2.418 315 I HA 0.315 4.486 4.170 0.000 0.000 0.287 315 I C -0.074 175.847 176.117 -0.327 0.000 1.008 315 I CA -0.272 60.873 61.300 -0.259 0.000 1.104 315 I CB 1.926 39.819 38.000 -0.177 0.000 1.264 315 I HN 0.619 nan 8.210 nan 0.000 0.438 316 T N 1.957 116.237 114.554 -0.457 0.000 2.908 316 T HA 0.746 5.097 4.350 0.000 0.000 0.290 316 T C -0.808 173.497 174.700 -0.658 0.000 1.034 316 T CA -0.693 61.179 62.100 -0.380 0.000 1.010 316 T CB 1.669 70.400 68.868 -0.230 0.000 1.068 316 T HN 0.149 nan 8.240 nan 0.000 0.481 317 F N 0.529 120.451 119.950 -0.045 0.000 2.518 317 F HA 0.518 5.045 4.527 0.000 0.000 0.323 317 F C 0.300 176.137 175.800 0.062 0.000 1.129 317 F CA -1.103 56.916 58.000 0.031 0.000 0.920 317 F CB 1.805 40.859 39.000 0.090 0.000 1.160 317 F HN 0.442 nan 8.300 nan 0.000 0.440 318 E N 1.422 121.757 120.200 0.225 0.000 2.313 318 E HA 0.105 4.455 4.350 0.000 0.000 0.272 318 E C -0.736 176.107 176.600 0.405 0.000 1.038 318 E CA -0.521 55.989 56.400 0.184 0.000 0.863 318 E CB 0.765 30.526 29.700 0.103 0.000 1.060 318 E HN 0.401 nan 8.360 nan 0.000 0.402 319 W N 1.245 122.620 121.300 0.126 0.000 2.193 319 W HA 0.035 4.696 4.660 0.001 0.000 0.338 319 W C 0.608 177.236 176.519 0.181 0.000 1.310 319 W CA -0.090 57.378 57.345 0.205 0.000 1.243 319 W CB 0.011 29.564 29.460 0.156 0.000 1.165 319 W HN 0.258 nan 8.180 nan 0.000 0.566 320 D N 2.406 123.045 120.400 0.398 0.000 2.460 320 D HA 0.211 4.851 4.640 0.000 0.000 0.232 320 D C 0.518 176.937 176.300 0.199 0.000 1.079 320 D CA -0.380 53.764 54.000 0.241 0.000 0.864 320 D CB 0.440 41.335 40.800 0.159 0.000 1.048 320 D HN 0.286 nan 8.370 nan 0.000 0.523 321 R N 2.560 123.189 120.500 0.215 0.000 2.391 321 R HA 0.098 4.438 4.340 0.000 0.000 0.249 321 R C 0.355 176.732 176.300 0.128 0.000 0.957 321 R CA -0.061 56.155 56.100 0.193 0.000 1.093 321 R CB 0.303 30.751 30.300 0.247 0.000 1.156 321 R HN 0.169 nan 8.270 nan 0.000 0.526 322 K N 0.815 121.274 120.400 0.099 0.000 2.185 322 K HA 0.078 4.398 4.320 0.000 0.000 0.269 322 K C -0.498 176.126 176.600 0.040 0.000 0.987 322 K CA -0.668 55.659 56.287 0.067 0.000 0.865 322 K CB 1.254 33.791 32.500 0.061 0.000 1.090 322 K HN -0.292 nan 8.250 nan 0.000 0.450 323 Q N 2.808 122.623 119.800 0.026 0.000 2.244 323 Q HA -0.034 4.306 4.340 0.000 0.000 0.278 323 Q C -1.069 174.930 176.000 -0.001 0.000 1.093 323 Q CA 0.637 56.441 55.803 0.001 0.000 0.916 323 Q CB 0.592 29.327 28.738 -0.006 0.000 1.159 323 Q HN 0.512 nan 8.270 nan 0.000 0.384 324 D N 5.021 125.414 120.400 -0.013 0.000 2.522 324 D HA 0.172 4.812 4.640 0.000 0.000 0.218 324 D C -0.740 175.552 176.300 -0.014 0.000 1.149 324 D CA -0.185 53.809 54.000 -0.010 0.000 0.981 324 D CB -0.275 40.515 40.800 -0.016 0.000 1.041 324 D HN 0.565 nan 8.370 nan 0.000 0.518 325 I N 2.685 123.251 120.570 -0.007 0.000 2.325 325 I HA 0.139 4.309 4.170 0.000 0.000 0.291 325 I C 0.865 176.979 176.117 -0.005 0.000 1.019 325 I CA -0.698 60.597 61.300 -0.008 0.000 1.302 325 I CB 1.098 39.095 38.000 -0.006 0.000 1.401 325 I HN 0.021 nan 8.210 nan 0.000 0.485 326 K N 6.955 127.351 120.400 -0.007 0.000 2.316 326 K HA 0.203 4.523 4.320 0.000 0.000 0.289 326 K C -0.420 176.178 176.600 -0.003 0.000 1.070 326 K CA -0.419 55.865 56.287 -0.005 0.000 0.928 326 K CB 0.586 33.082 32.500 -0.006 0.000 1.039 326 K HN 0.532 nan 8.250 nan 0.000 0.480 327 Q N 4.448 124.247 119.800 -0.001 0.000 2.307 327 Q HA 0.105 4.446 4.340 0.000 0.000 0.259 327 Q C 0.603 176.603 176.000 -0.000 0.000 0.998 327 Q CA -0.125 55.678 55.803 0.000 0.000 0.923 327 Q CB 1.004 29.743 28.738 0.002 0.000 1.196 327 Q HN 0.665 nan 8.270 nan 0.000 0.416 328 L N 1.821 123.043 121.223 -0.001 0.000 2.446 328 L HA 0.059 4.400 4.340 0.000 0.000 0.219 328 L C 0.488 177.357 176.870 -0.000 0.000 1.116 328 L CA 0.190 55.030 54.840 -0.001 0.000 0.844 328 L CB -0.258 41.799 42.059 -0.002 0.000 0.970 328 L HN 0.656 nan 8.230 nan 0.000 0.457 329 N N -1.092 117.608 118.700 0.000 0.000 3.039 329 N HA 0.167 4.907 4.740 0.000 0.000 0.257 329 N C -0.893 174.618 175.510 0.001 0.000 1.497 329 N CA -0.896 52.154 53.050 0.001 0.000 0.861 329 N CB 0.626 39.113 38.487 0.000 0.000 1.479 329 N HN -0.023 nan 8.380 nan 0.000 0.547 330 Q N 0.000 119.801 119.800 0.002 0.000 2.315 330 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 330 Q CA 0.000 55.804 55.803 0.003 0.000 1.022 330 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 330 Q HN 0.000 nan 8.270 nan 0.000 0.481