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_D 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 27.770 27.740 0.050 0.000 2.134 2 S N 0.676 116.387 115.700 0.017 0.000 2.564 2 S HA 0.974 5.449 4.470 0.009 0.000 0.274 2 S C -0.853 173.719 174.600 -0.046 0.000 1.124 2 S CA -0.499 57.704 58.200 0.005 0.000 0.869 2 S CB 2.036 65.240 63.200 0.006 0.000 1.105 2 S HN 1.425 nan 8.310 nan 0.000 0.472 3 S N 1.078 116.734 115.700 -0.073 0.000 2.565 3 S HA 0.876 5.351 4.470 0.009 0.000 0.269 3 S C -1.377 173.138 174.600 -0.141 0.000 1.153 3 S CA -0.975 57.138 58.200 -0.146 0.000 0.835 3 S CB 1.044 64.254 63.200 0.017 0.000 1.122 3 S HN 1.284 nan 8.310 nan 0.000 0.462 4 L N -0.976 120.113 121.223 -0.224 0.000 2.838 4 L HA 0.951 5.296 4.340 0.009 0.000 0.266 4 L C -0.970 175.882 176.870 -0.029 0.000 1.040 4 L CA -0.936 53.852 54.840 -0.088 0.000 0.906 4 L CB 1.474 43.468 42.059 -0.108 0.000 1.501 4 L HN 0.961 nan 8.230 nan 0.000 0.407 5 S N 0.571 116.325 115.700 0.091 0.000 2.600 5 S HA 0.930 5.405 4.470 0.009 0.000 0.300 5 S C -0.495 174.127 174.600 0.038 0.000 1.087 5 S CA -0.601 57.675 58.200 0.126 0.000 0.965 5 S CB 1.986 65.313 63.200 0.211 0.000 1.089 5 S HN 1.014 nan 8.310 nan 0.000 0.496 6 I N -1.778 118.807 120.570 0.025 0.000 3.074 6 I HA 0.847 5.023 4.170 0.009 0.000 0.310 6 I C -0.953 175.168 176.117 0.007 0.000 1.153 6 I CA -1.345 59.955 61.300 0.000 0.000 0.993 6 I CB 2.131 40.117 38.000 -0.024 0.000 1.237 6 I HN 0.663 nan 8.210 nan 0.000 0.443 7 R N 1.808 122.308 120.500 -0.001 0.000 2.589 7 R HA 0.637 4.982 4.340 0.009 0.000 0.293 7 R C -0.346 175.948 176.300 -0.010 0.000 0.963 7 R CA -0.068 56.032 56.100 -0.000 0.000 0.905 7 R CB 1.688 31.989 30.300 0.002 0.000 1.144 7 R HN 0.950 nan 8.270 nan 0.000 0.459 8 T N -0.432 114.115 114.554 -0.012 0.000 2.824 8 T HA 0.165 4.520 4.350 0.009 0.000 0.277 8 T C 0.883 175.576 174.700 -0.011 0.000 0.975 8 T CA -0.449 61.640 62.100 -0.018 0.000 0.966 8 T CB 1.267 70.122 68.868 -0.022 0.000 1.054 8 T HN 0.498 nan 8.240 nan 0.000 0.533 9 T N 1.036 115.583 114.554 -0.013 0.000 2.951 9 T HA -0.041 4.314 4.350 0.009 0.000 0.268 9 T C 1.110 175.806 174.700 -0.006 0.000 1.073 9 T CA 1.351 63.446 62.100 -0.009 0.000 1.134 9 T CB -0.465 68.397 68.868 -0.010 0.000 0.884 9 T HN 0.882 nan 8.240 nan 0.000 0.479 10 D N 1.087 121.483 120.400 -0.007 0.000 2.561 10 D HA 0.036 4.681 4.640 0.009 0.000 0.232 10 D C -0.411 175.888 176.300 -0.001 0.000 1.198 10 D CA -0.203 53.795 54.000 -0.004 0.000 0.826 10 D CB -0.509 40.288 40.800 -0.005 0.000 0.992 10 D HN 0.128 nan 8.370 nan 0.000 0.490 11 D N 0.201 120.601 120.400 -0.000 0.000 2.716 11 D HA -0.160 4.485 4.640 0.009 0.000 0.239 11 D C -0.514 175.790 176.300 0.006 0.000 1.125 11 D CA 0.697 54.698 54.000 0.003 0.000 0.681 11 D CB -1.222 39.579 40.800 0.003 0.000 1.070 11 D HN 0.521 nan 8.370 nan 0.000 0.432 12 K N 0.078 120.482 120.400 0.006 0.000 2.316 12 K HA 0.548 4.873 4.320 0.009 0.000 0.251 12 K C -0.311 176.299 176.600 0.017 0.000 0.934 12 K CA -0.586 55.709 56.287 0.013 0.000 0.802 12 K CB 2.088 34.595 32.500 0.012 0.000 1.171 12 K HN -0.159 nan 8.250 nan 0.000 0.426 13 S N 2.188 117.906 115.700 0.030 0.000 2.489 13 S HA 0.539 5.014 4.470 0.009 0.000 0.291 13 S C -0.884 173.755 174.600 0.066 0.000 1.151 13 S CA -0.686 57.540 58.200 0.043 0.000 1.082 13 S CB 0.522 63.751 63.200 0.048 0.000 1.019 13 S HN 0.294 nan 8.310 nan 0.000 0.492 14 L N 3.049 124.314 121.223 0.069 0.000 2.388 14 L HA 0.707 5.052 4.340 0.009 0.000 0.264 14 L C -0.920 176.044 176.870 0.157 0.000 0.998 14 L CA -0.491 54.400 54.840 0.085 0.000 0.817 14 L CB 1.664 43.715 42.059 -0.013 0.000 1.338 14 L HN 0.679 nan 8.230 nan 0.000 0.414 15 F N 1.810 121.775 119.950 0.026 0.000 2.565 15 F HA 0.904 5.436 4.527 0.009 0.000 0.313 15 F C -0.908 174.926 175.800 0.056 0.000 1.091 15 F CA -0.489 57.532 58.000 0.035 0.000 0.915 15 F CB 1.731 40.764 39.000 0.055 0.000 1.208 15 F HN 0.556 nan 8.300 nan 0.000 0.453 16 A N 4.550 126.796 122.820 -0.956 0.000 2.556 16 A HA 0.958 5.283 4.320 0.009 0.000 0.294 16 A C -1.514 175.604 177.584 -0.777 0.000 1.091 16 A CA -0.935 50.741 52.037 -0.602 0.000 0.704 16 A CB 1.935 20.841 19.000 -0.157 0.000 1.300 16 A HN 1.018 nan 8.150 nan 0.000 0.406 17 R N -0.847 119.465 120.500 -0.313 0.000 2.680 17 R HA 0.718 5.063 4.340 0.009 0.000 0.269 17 R C -0.771 175.457 176.300 -0.120 0.000 1.026 17 R CA 0.002 55.983 56.100 -0.199 0.000 0.889 17 R CB 0.617 30.875 30.300 -0.070 0.000 1.241 17 R HN 0.783 nan 8.270 nan 0.000 0.463 18 T N -0.490 113.976 114.554 -0.146 0.000 2.907 18 T HA 0.575 4.930 4.350 0.009 0.000 0.284 18 T C -0.095 174.427 174.700 -0.296 0.000 1.004 18 T CA -0.845 61.123 62.100 -0.220 0.000 1.063 18 T CB 1.156 69.938 68.868 -0.143 0.000 0.992 18 T HN 0.633 nan 8.240 nan 0.000 0.483 19 M N 3.077 122.359 119.600 -0.530 0.000 2.072 19 M HA 0.449 4.934 4.480 0.009 0.000 0.331 19 M C -1.896 174.189 176.300 -0.358 0.000 1.004 19 M CA -0.698 54.288 55.300 -0.522 0.000 0.952 19 M CB 0.618 32.622 32.600 -0.993 0.000 1.511 19 M HN 0.497 nan 8.290 nan 0.000 0.422 20 D N 5.197 125.472 120.400 -0.209 0.000 2.308 20 D HA 0.610 5.255 4.640 0.009 0.000 0.242 20 D C -1.342 174.917 176.300 -0.068 0.000 1.059 20 D CA 0.341 54.231 54.000 -0.184 0.000 0.830 20 D CB 1.281 42.004 40.800 -0.129 0.000 1.161 20 D HN 0.545 nan 8.370 nan 0.000 0.494 21 F N -0.431 119.268 119.950 -0.420 0.000 2.877 21 F HA 0.201 4.733 4.527 0.009 0.000 0.319 21 F C 0.959 176.571 175.800 -0.313 0.000 1.174 21 F CA -0.635 57.157 58.000 -0.346 0.000 0.903 21 F CB 1.218 40.039 39.000 -0.299 0.000 1.357 21 F HN 0.175 nan 8.300 nan 0.000 0.472 22 T N -1.206 113.028 114.554 -0.534 0.000 3.022 22 T HA 0.332 4.687 4.350 0.009 0.000 0.250 22 T C 0.031 174.735 174.700 0.007 0.000 1.060 22 T CA 0.466 62.415 62.100 -0.252 0.000 1.013 22 T CB -0.141 68.498 68.868 -0.382 0.000 0.982 22 T HN 0.445 nan 8.240 nan 0.000 0.508 23 M N -0.470 119.203 119.600 0.121 0.000 2.575 23 M HA 0.657 5.142 4.480 0.009 0.000 0.284 23 M C -1.592 174.848 176.300 0.234 0.000 1.253 23 M CA -0.910 54.508 55.300 0.196 0.000 0.861 23 M CB 2.138 34.838 32.600 0.167 0.000 1.733 23 M HN -0.297 nan 8.290 nan 0.000 0.462 24 E N 2.926 123.251 120.200 0.208 0.000 2.070 24 E HA 0.410 4.765 4.350 0.009 0.000 0.261 24 E C -2.308 174.358 176.600 0.111 0.000 0.926 24 E CA -1.808 54.712 56.400 0.201 0.000 0.760 24 E CB 0.869 30.738 29.700 0.281 0.000 1.133 24 E HN 0.440 nan 8.360 nan 0.000 0.420 25 P HA 0.026 nan 4.420 nan 0.000 0.272 25 P C -0.411 176.860 177.300 -0.047 0.000 1.230 25 P CA -0.415 62.699 63.100 0.023 0.000 0.788 25 P CB 0.679 32.393 31.700 0.023 0.000 0.949 26 D N 0.438 120.790 120.400 -0.080 0.000 2.389 26 D HA 0.146 4.791 4.640 0.009 0.000 0.263 26 D C -0.627 175.523 176.300 -0.250 0.000 1.255 26 D CA 0.696 54.590 54.000 -0.177 0.000 0.914 26 D CB -0.059 40.663 40.800 -0.130 0.000 1.116 26 D HN 0.129 nan 8.370 nan 0.000 0.502 27 S N 3.516 118.913 115.700 -0.506 0.000 2.542 27 S HA 0.704 5.180 4.470 0.009 0.000 0.293 27 S C -0.609 173.412 174.600 -0.965 0.000 1.089 27 S CA -1.032 56.832 58.200 -0.561 0.000 0.961 27 S CB 1.880 64.878 63.200 -0.336 0.000 1.062 27 S HN 0.564 nan 8.310 nan 0.000 0.483 28 K N -0.456 119.589 120.400 -0.593 0.000 2.571 28 K HA 0.507 4.833 4.320 0.009 0.000 0.289 28 K C -1.635 174.806 176.600 -0.264 0.000 1.028 28 K CA -0.803 55.204 56.287 -0.465 0.000 0.895 28 K CB 0.465 32.775 32.500 -0.316 0.000 1.534 28 K HN 0.341 nan 8.250 nan 0.000 0.421 29 V N 1.932 121.757 119.914 -0.147 0.000 2.488 29 V HA 0.301 4.426 4.120 0.009 0.000 0.277 29 V C 0.175 176.228 176.094 -0.068 0.000 1.046 29 V CA -0.331 61.886 62.300 -0.140 0.000 0.986 29 V CB 0.251 32.064 31.823 -0.016 0.000 0.989 29 V HN 0.495 nan 8.190 nan 0.000 0.475 30 I N 6.062 126.526 120.570 -0.178 0.000 2.436 30 I HA 0.470 4.645 4.170 0.009 0.000 0.289 30 I C -0.435 175.561 176.117 -0.201 0.000 1.010 30 I CA -0.414 60.772 61.300 -0.190 0.000 1.098 30 I CB 1.939 39.790 38.000 -0.248 0.000 1.266 30 I HN 0.424 nan 8.210 nan 0.000 0.434 31 I N 6.751 127.217 120.570 -0.172 0.000 2.312 31 I HA 0.259 4.435 4.170 0.009 0.000 0.290 31 I C -0.324 175.551 176.117 -0.404 0.000 1.008 31 I CA -0.707 60.456 61.300 -0.229 0.000 1.226 31 I CB 1.524 39.480 38.000 -0.073 0.000 1.371 31 I HN 0.211 nan 8.210 nan 0.000 0.468 32 V N 9.238 128.756 119.914 -0.661 0.000 2.383 32 V HA 0.309 4.434 4.120 0.009 0.000 0.275 32 V C -1.867 173.890 176.094 -0.562 0.000 1.036 32 V CA -1.504 60.306 62.300 -0.816 0.000 0.889 32 V CB 0.985 32.059 31.823 -1.247 0.000 0.985 32 V HN 0.582 nan 8.190 nan 0.000 0.459 33 P HA 0.311 nan 4.420 nan 0.000 0.276 33 P C -0.460 176.816 177.300 -0.040 0.000 1.261 33 P CA -0.808 62.217 63.100 -0.126 0.000 0.800 33 P CB 0.926 32.600 31.700 -0.042 0.000 1.066 34 R N 0.938 121.447 120.500 0.014 0.000 2.698 34 R HA 0.056 4.401 4.340 0.009 0.000 0.266 34 R C 0.767 177.095 176.300 0.048 0.000 1.026 34 R CA 0.150 56.276 56.100 0.044 0.000 1.102 34 R CB -0.658 29.666 30.300 0.039 0.000 0.978 34 R HN 0.515 nan 8.270 nan 0.000 0.436 35 N N 0.397 119.122 118.700 0.040 0.000 2.741 35 N HA -0.291 4.454 4.740 0.009 0.000 0.250 35 N C 0.120 175.648 175.510 0.029 0.000 1.115 35 N CA 1.185 54.245 53.050 0.016 0.000 0.724 35 N CB -1.368 37.112 38.487 -0.010 0.000 1.090 35 N HN 0.695 nan 8.380 nan 0.000 0.558 36 Y N 0.929 121.197 120.300 -0.055 0.000 2.200 36 Y HA 0.084 4.639 4.550 0.009 0.000 0.290 36 Y C 1.571 177.434 175.900 -0.061 0.000 1.137 36 Y CA 2.182 60.241 58.100 -0.067 0.000 1.163 36 Y CB 0.075 38.477 38.460 -0.097 0.000 0.988 36 Y HN 0.371 nan 8.280 nan 0.000 0.518 37 G N 1.209 110.031 108.800 0.038 0.000 3.209 37 G HA2 -0.054 3.911 3.960 0.009 0.000 0.686 37 G HA3 -0.054 3.911 3.960 0.009 0.000 0.686 37 G C -1.386 173.520 174.900 0.010 0.000 1.065 37 G CA -0.348 44.725 45.100 -0.045 0.000 0.812 37 G HN 0.182 nan 8.290 nan 0.000 0.573 38 I N 2.913 123.463 120.570 -0.033 0.000 2.499 38 I HA 0.418 4.593 4.170 0.009 0.000 0.288 38 I C 0.861 176.822 176.117 -0.260 0.000 1.048 38 I CA -0.940 60.288 61.300 -0.120 0.000 1.062 38 I CB 1.856 39.816 38.000 -0.066 0.000 1.238 38 I HN 0.547 nan 8.210 nan 0.000 0.426 39 R N 4.504 124.754 120.500 -0.416 0.000 2.734 39 R HA 0.205 4.550 4.340 0.009 0.000 0.266 39 R C 0.864 176.882 176.300 -0.471 0.000 1.044 39 R CA -0.199 55.661 56.100 -0.401 0.000 1.128 39 R CB 1.248 31.350 30.300 -0.331 0.000 1.010 39 R HN 0.599 nan 8.270 nan 0.000 0.461 40 L N 1.276 122.370 121.223 -0.214 0.000 2.145 40 L HA 0.118 4.463 4.340 0.009 0.000 0.201 40 L C 0.613 177.520 176.870 0.062 0.000 1.075 40 L CA 0.973 55.734 54.840 -0.132 0.000 0.773 40 L CB 0.117 42.100 42.059 -0.126 0.000 0.936 40 L HN 0.333 nan 8.230 nan 0.000 0.451 41 L N -0.959 120.309 121.223 0.076 0.000 2.381 41 L HA 0.224 4.569 4.340 0.009 0.000 0.268 41 L C 0.628 177.602 176.870 0.173 0.000 0.997 41 L CA -0.382 54.537 54.840 0.130 0.000 0.818 41 L CB 2.336 44.428 42.059 0.055 0.000 1.310 41 L HN -0.186 nan 8.230 nan 0.000 0.416 42 E N 1.256 121.570 120.200 0.191 0.000 2.204 42 E HA -0.098 4.257 4.350 0.009 0.000 0.194 42 E C 0.938 177.585 176.600 0.079 0.000 0.989 42 E CA 1.484 57.979 56.400 0.159 0.000 0.824 42 E CB 0.264 30.016 29.700 0.087 0.000 0.756 42 E HN 0.392 nan 8.360 nan 0.000 0.477 43 K N 0.213 120.646 120.400 0.055 0.000 2.410 43 K HA 0.169 4.494 4.320 0.009 0.000 0.200 43 K C -0.319 176.299 176.600 0.029 0.000 1.023 43 K CA 0.119 56.428 56.287 0.036 0.000 1.149 43 K CB 0.552 33.069 32.500 0.029 0.000 0.859 43 K HN 0.092 nan 8.250 nan 0.000 0.514 44 E N 0.422 120.641 120.200 0.031 0.000 2.340 44 E HA 0.151 4.506 4.350 0.009 0.000 0.273 44 E C -0.920 175.685 176.600 0.009 0.000 0.891 44 E CA -0.595 55.816 56.400 0.018 0.000 0.757 44 E CB 1.431 31.142 29.700 0.017 0.000 1.231 44 E HN -0.118 nan 8.360 nan 0.000 0.439 45 N N 1.799 120.497 118.700 -0.003 0.000 2.714 45 N HA 0.131 4.876 4.740 0.009 0.000 0.298 45 N C -1.258 174.235 175.510 -0.028 0.000 1.298 45 N CA -0.077 52.962 53.050 -0.017 0.000 1.007 45 N CB 0.295 38.771 38.487 -0.018 0.000 1.318 45 N HN 0.129 nan 8.380 nan 0.000 0.516 46 V N 0.756 120.654 119.914 -0.026 0.000 2.498 46 V HA 0.328 4.453 4.120 0.009 0.000 0.279 46 V C 0.277 176.335 176.094 -0.058 0.000 1.048 46 V CA -0.496 61.785 62.300 -0.032 0.000 0.967 46 V CB 1.580 33.394 31.823 -0.016 0.000 0.988 46 V HN -0.083 nan 8.190 nan 0.000 0.473 47 V N 6.362 126.239 119.914 -0.061 0.000 2.604 47 V HA 0.507 4.632 4.120 0.009 0.000 0.305 47 V C -0.266 175.792 176.094 -0.060 0.000 1.043 47 V CA -0.513 61.738 62.300 -0.082 0.000 0.888 47 V CB 2.141 33.912 31.823 -0.088 0.000 0.995 47 V HN 0.675 nan 8.190 nan 0.000 0.429 48 I N 4.483 125.015 120.570 -0.062 0.000 2.321 48 I HA 0.361 4.536 4.170 0.009 0.000 0.291 48 I C -0.034 176.065 176.117 -0.030 0.000 0.998 48 I CA -0.592 60.689 61.300 -0.032 0.000 1.227 48 I CB 1.327 39.320 38.000 -0.012 0.000 1.368 48 I HN 0.535 nan 8.210 nan 0.000 0.466 49 N N 5.920 124.601 118.700 -0.032 0.000 2.431 49 N HA 0.033 4.778 4.740 0.009 0.000 0.265 49 N C -0.453 175.045 175.510 -0.020 0.000 1.184 49 N CA -0.050 52.983 53.050 -0.028 0.000 0.943 49 N CB 0.362 38.825 38.487 -0.041 0.000 1.080 49 N HN 0.612 nan 8.380 nan 0.000 0.477 50 N N -0.120 118.591 118.700 0.018 0.000 2.458 50 N HA 0.132 4.878 4.740 0.009 0.000 0.270 50 N C 0.658 176.138 175.510 -0.051 0.000 1.102 50 N CA -0.602 52.465 53.050 0.028 0.000 0.967 50 N CB 1.017 39.610 38.487 0.177 0.000 1.078 50 N HN 0.108 nan 8.380 nan 0.000 0.471 51 S N 1.019 116.591 115.700 -0.213 0.000 2.383 51 S HA -0.122 4.353 4.470 0.009 0.000 0.229 51 S C -0.223 174.168 174.600 -0.348 0.000 1.030 51 S CA 1.104 59.032 58.200 -0.453 0.000 1.002 51 S CB -0.441 62.157 63.200 -1.004 0.000 0.829 51 S HN 0.594 nan 8.310 nan 0.000 0.467 52 Y N -0.024 120.345 120.300 0.115 0.000 2.446 52 Y HA 0.693 5.248 4.550 0.009 0.000 0.345 52 Y C 0.193 176.223 175.900 0.216 0.000 0.984 52 Y CA -1.996 56.187 58.100 0.139 0.000 1.058 52 Y CB 0.756 39.293 38.460 0.128 0.000 1.220 52 Y HN 0.023 nan 8.280 nan 0.000 0.455 53 A N 3.458 126.455 122.820 0.296 0.000 2.322 53 A HA 0.787 5.112 4.320 0.009 0.000 0.269 53 A C -0.927 176.802 177.584 0.243 0.000 1.094 53 A CA -0.131 51.976 52.037 0.117 0.000 0.807 53 A CB -0.174 18.843 19.000 0.028 0.000 1.047 53 A HN 0.691 nan 8.150 nan 0.000 0.487 54 F N -0.872 119.090 119.950 0.021 0.000 2.686 54 F HA 0.710 5.242 4.527 0.009 0.000 0.311 54 F C -0.974 174.801 175.800 -0.042 0.000 1.128 54 F CA -1.271 56.734 58.000 0.007 0.000 0.946 54 F CB 1.378 40.394 39.000 0.026 0.000 1.336 54 F HN 0.542 nan 8.300 nan 0.000 0.457 55 V N 0.842 120.832 119.914 0.128 0.000 2.789 55 V HA 1.009 5.134 4.120 0.009 0.000 0.311 55 V C -0.511 175.479 176.094 -0.172 0.000 1.073 55 V CA 0.314 62.571 62.300 -0.073 0.000 0.921 55 V CB 1.406 33.181 31.823 -0.081 0.000 1.009 55 V HN 1.607 nan 8.190 nan 0.000 0.426 56 G N 4.590 113.145 108.800 -0.410 0.000 2.489 56 G HA2 0.486 4.451 3.960 0.009 0.000 0.305 56 G HA3 0.486 4.451 3.960 0.009 0.000 0.305 56 G C -1.713 172.820 174.900 -0.612 0.000 1.311 56 G CA -0.862 43.818 45.100 -0.701 0.000 0.813 56 G HN 0.842 nan 8.290 nan 0.000 0.480 57 M N 0.596 119.994 119.600 -0.337 0.000 2.233 57 M HA 0.711 5.196 4.480 0.009 0.000 0.355 57 M C 0.512 176.541 176.300 -0.451 0.000 1.191 57 M CA 0.694 55.849 55.300 -0.242 0.000 1.101 57 M CB 1.063 33.640 32.600 -0.039 0.000 1.592 57 M HN 1.342 nan 8.290 nan 0.000 0.461 58 G N 0.841 109.241 108.800 -0.668 0.000 2.494 58 G HA2 0.510 4.475 3.960 0.009 0.000 0.308 58 G HA3 0.510 4.475 3.960 0.009 0.000 0.308 58 G C -1.945 172.537 174.900 -0.697 0.000 1.263 58 G CA -0.484 43.902 45.100 -1.191 0.000 0.840 58 G HN 0.723 nan 8.290 nan 0.000 0.479 59 S N -1.351 114.067 115.700 -0.470 0.000 2.526 59 S HA 0.627 5.102 4.470 0.009 0.000 0.293 59 S C 0.598 175.118 174.600 -0.133 0.000 1.092 59 S CA 0.504 58.584 58.200 -0.199 0.000 0.980 59 S CB 1.567 64.743 63.200 -0.040 0.000 1.048 59 S HN 1.447 nan 8.310 nan 0.000 0.483 60 T N 0.370 114.859 114.554 -0.109 0.000 3.215 60 T HA 0.296 4.651 4.350 0.009 0.000 0.271 60 T C 0.120 174.802 174.700 -0.031 0.000 1.012 60 T CA -0.287 61.773 62.100 -0.067 0.000 0.899 60 T CB -0.062 68.754 68.868 -0.088 0.000 1.089 60 T HN 0.448 nan 8.240 nan 0.000 0.552 61 D N 1.848 122.231 120.400 -0.028 0.000 2.277 61 D HA 0.182 4.827 4.640 0.009 0.000 0.208 61 D C 1.147 177.448 176.300 0.003 0.000 0.962 61 D CA 0.420 54.410 54.000 -0.017 0.000 0.865 61 D CB 0.198 40.985 40.800 -0.022 0.000 0.939 61 D HN 0.732 nan 8.370 nan 0.000 0.510 62 I N -3.793 116.792 120.570 0.025 0.000 3.573 62 I HA 0.294 4.469 4.170 0.009 0.000 0.285 62 I C 1.387 177.566 176.117 0.105 0.000 1.203 62 I CA -0.770 60.563 61.300 0.055 0.000 1.033 62 I CB 0.753 38.775 38.000 0.037 0.000 1.348 62 I HN -0.436 nan 8.210 nan 0.000 0.525 63 T N 0.542 115.181 114.554 0.141 0.000 2.684 63 T HA -0.059 4.296 4.350 0.009 0.000 0.267 63 T C 0.881 175.649 174.700 0.115 0.000 1.036 63 T CA 1.554 63.720 62.100 0.110 0.000 1.148 63 T CB -0.263 68.664 68.868 0.098 0.000 0.863 63 T HN 0.615 nan 8.240 nan 0.000 0.436 64 S N 1.094 116.897 115.700 0.172 0.000 2.621 64 S HA 0.477 4.952 4.470 0.009 0.000 0.302 64 S C -2.653 172.077 174.600 0.218 0.000 1.093 64 S CA -1.386 56.887 58.200 0.122 0.000 1.017 64 S CB 1.607 64.698 63.200 -0.181 0.000 1.077 64 S HN 0.119 nan 8.310 nan 0.000 0.517 65 P HA 0.143 nan 4.420 nan 0.000 0.267 65 P C -1.103 176.300 177.300 0.172 0.000 1.205 65 P CA -0.125 63.013 63.100 0.063 0.000 0.765 65 P CB 0.272 31.924 31.700 -0.080 0.000 0.828 66 V N 5.386 125.355 119.914 0.091 0.000 2.333 66 V HA 0.182 4.307 4.120 0.009 0.000 0.274 66 V C 0.415 176.463 176.094 -0.077 0.000 1.028 66 V CA -0.592 61.763 62.300 0.091 0.000 0.851 66 V CB 1.058 32.903 31.823 0.036 0.000 1.000 66 V HN 0.416 nan 8.190 nan 0.000 0.456 67 L N 5.531 126.772 121.223 0.031 0.000 2.289 67 L HA 0.391 4.736 4.340 0.009 0.000 0.285 67 L C 0.578 177.499 176.870 0.085 0.000 1.049 67 L CA -0.027 54.790 54.840 -0.038 0.000 0.804 67 L CB 1.411 43.543 42.059 0.122 0.000 1.195 67 L HN 0.633 nan 8.230 nan 0.000 0.428 68 Y N 0.796 121.182 120.300 0.143 0.000 2.420 68 Y HA 0.019 4.575 4.550 0.009 0.000 0.292 68 Y C 0.653 176.681 175.900 0.212 0.000 1.119 68 Y CA -0.830 57.376 58.100 0.176 0.000 1.229 68 Y CB -0.034 38.569 38.460 0.239 0.000 1.026 68 Y HN 0.659 nan 8.280 nan 0.000 0.554 69 D N -3.146 117.471 120.400 0.361 0.000 2.710 69 D HA 0.571 5.217 4.640 0.009 0.000 0.276 69 D C -0.243 176.237 176.300 0.300 0.000 1.267 69 D CA -0.452 53.761 54.000 0.354 0.000 0.772 69 D CB 1.441 42.569 40.800 0.548 0.000 1.299 69 D HN 0.184 nan 8.370 nan 0.000 0.421 70 G N -1.455 107.533 108.800 0.314 0.000 2.315 70 G HA2 0.510 4.476 3.960 0.009 0.000 0.294 70 G HA3 0.510 4.476 3.960 0.009 0.000 0.294 70 G C -2.063 172.992 174.900 0.259 0.000 1.300 70 G CA -0.211 45.055 45.100 0.277 0.000 0.843 70 G HN 1.138 nan 8.290 nan 0.000 0.527 71 V N 0.723 120.785 119.914 0.247 0.000 2.841 71 V HA 0.759 4.884 4.120 0.009 0.000 0.310 71 V C -0.805 175.402 176.094 0.188 0.000 1.090 71 V CA -0.474 61.944 62.300 0.196 0.000 0.930 71 V CB 1.829 33.783 31.823 0.219 0.000 1.014 71 V HN 1.427 nan 8.190 nan 0.000 0.425 72 N N 3.401 122.181 118.700 0.134 0.000 2.530 72 N HA 0.308 5.053 4.740 0.009 0.000 0.283 72 N C 0.626 176.182 175.510 0.075 0.000 1.238 72 N CA -0.088 53.059 53.050 0.162 0.000 0.971 72 N CB 0.660 39.227 38.487 0.133 0.000 1.195 72 N HN 0.791 nan 8.380 nan 0.000 0.583 73 E N -1.191 119.052 120.200 0.071 0.000 2.472 73 E HA -0.082 4.273 4.350 0.009 0.000 0.200 73 E C 0.162 176.722 176.600 -0.067 0.000 1.046 73 E CA 0.754 57.167 56.400 0.023 0.000 0.871 73 E CB -0.127 29.613 29.700 0.066 0.000 0.806 73 E HN 0.353 nan 8.360 nan 0.000 0.533 74 K N 0.083 120.377 120.400 -0.178 0.000 2.397 74 K HA 0.162 4.487 4.320 0.009 0.000 0.202 74 K C 0.927 177.451 176.600 -0.127 0.000 1.022 74 K CA 0.486 56.636 56.287 -0.227 0.000 1.141 74 K CB 1.101 33.307 32.500 -0.491 0.000 0.857 74 K HN 0.338 nan 8.250 nan 0.000 0.514 75 G N 1.547 110.312 108.800 -0.059 0.000 2.157 75 G HA2 -0.251 3.714 3.960 0.009 0.000 0.248 75 G HA3 -0.251 3.714 3.960 0.009 0.000 0.248 75 G C -0.157 174.740 174.900 -0.006 0.000 0.979 75 G CA 0.018 45.110 45.100 -0.014 0.000 0.650 75 G HN 0.276 nan 8.290 nan 0.000 0.529 76 L N 1.287 122.493 121.223 -0.029 0.000 2.331 76 L HA 0.816 5.161 4.340 0.009 0.000 0.278 76 L C 0.468 177.361 176.870 0.037 0.000 1.106 76 L CA -0.085 54.749 54.840 -0.010 0.000 0.824 76 L CB 0.687 42.718 42.059 -0.048 0.000 1.142 76 L HN 0.247 nan 8.230 nan 0.000 0.443 77 M N 4.116 123.740 119.600 0.039 0.000 2.535 77 M HA 0.779 5.265 4.480 0.009 0.000 0.314 77 M C 0.024 176.240 176.300 -0.139 0.000 1.153 77 M CA -0.553 54.745 55.300 -0.002 0.000 0.924 77 M CB 2.229 34.831 32.600 0.005 0.000 1.710 77 M HN 0.741 nan 8.290 nan 0.000 0.451 78 G N 0.841 109.486 108.800 -0.257 0.000 2.559 78 G HA2 0.854 4.820 3.960 0.009 0.000 0.291 78 G HA3 0.854 4.820 3.960 0.009 0.000 0.291 78 G C -2.453 172.198 174.900 -0.415 0.000 1.424 78 G CA -0.464 44.298 45.100 -0.564 0.000 0.786 78 G HN 0.945 nan 8.290 nan 0.000 0.485 79 A N -0.259 122.279 122.820 -0.470 0.000 2.604 79 A HA 0.780 5.105 4.320 0.009 0.000 0.295 79 A C -0.454 177.107 177.584 -0.039 0.000 1.067 79 A CA -0.365 51.647 52.037 -0.042 0.000 0.683 79 A CB 1.451 20.619 19.000 0.280 0.000 1.281 79 A HN 1.776 nan 8.150 nan 0.000 0.407 80 M N 0.985 120.658 119.600 0.121 0.000 2.300 80 M HA 0.863 5.348 4.480 0.009 0.000 0.348 80 M C -1.593 174.743 176.300 0.061 0.000 1.151 80 M CA -0.348 54.987 55.300 0.058 0.000 1.046 80 M CB 0.778 33.486 32.600 0.181 0.000 1.647 80 M HN 0.419 nan 8.290 nan 0.000 0.451 81 L N 2.322 123.570 121.223 0.043 0.000 2.309 81 L HA 0.586 4.931 4.340 0.009 0.000 0.261 81 L C -0.754 176.307 176.870 0.318 0.000 1.021 81 L CA -0.536 54.422 54.840 0.197 0.000 0.823 81 L CB 1.635 43.820 42.059 0.210 0.000 1.366 81 L HN 0.558 nan 8.230 nan 0.000 0.423 82 Y N 0.610 121.009 120.300 0.165 0.000 2.457 82 Y HA 0.087 4.642 4.550 0.009 0.000 0.341 82 Y C -0.327 175.646 175.900 0.121 0.000 1.240 82 Y CA 0.633 58.831 58.100 0.164 0.000 1.437 82 Y CB 0.386 38.952 38.460 0.177 0.000 1.328 82 Y HN 0.401 nan 8.280 nan 0.000 0.588 83 Y N 2.254 122.417 120.300 -0.229 0.000 2.810 83 Y HA 0.542 5.097 4.550 0.008 0.000 0.272 83 Y C -0.336 175.481 175.900 -0.138 0.000 0.938 83 Y CA -1.144 56.765 58.100 -0.319 0.000 1.129 83 Y CB -0.341 37.842 38.460 -0.461 0.000 1.192 83 Y HN 0.655 nan 8.280 nan 0.000 0.630 84 A N 0.959 123.766 122.820 -0.022 0.000 2.498 84 A HA 0.425 4.750 4.320 0.009 0.000 0.239 84 A C 1.431 178.952 177.584 -0.105 0.000 1.068 84 A CA 1.149 53.156 52.037 -0.051 0.000 0.766 84 A CB -0.202 18.878 19.000 0.133 0.000 1.003 84 A HN 1.494 nan 8.150 nan 0.000 0.497 85 T N -1.444 112.986 114.554 -0.207 0.000 8.285 85 T HA -0.290 4.065 4.350 0.009 0.000 0.317 85 T C 0.563 174.896 174.700 -0.612 0.000 2.029 85 T CA 2.474 64.362 62.100 -0.352 0.000 3.092 85 T CB -2.419 66.237 68.868 -0.354 0.000 2.254 85 T HN 0.852 nan 8.240 nan 0.000 1.172 86 F N 1.700 121.315 119.950 -0.558 0.000 2.592 86 F HA 0.721 5.253 4.527 0.008 0.000 0.280 86 F C 1.914 177.378 175.800 -0.560 0.000 1.083 86 F CA 0.007 57.589 58.000 -0.697 0.000 1.365 86 F CB 0.037 38.257 39.000 -1.299 0.000 1.100 86 F HN 0.523 nan 8.300 nan 0.000 0.633 87 A N 0.830 123.435 122.820 -0.358 0.000 2.520 87 A HA 0.457 4.782 4.320 0.009 0.000 0.245 87 A C -0.068 177.256 177.584 -0.433 0.000 1.072 87 A CA 0.552 52.472 52.037 -0.196 0.000 0.761 87 A CB -0.320 18.567 19.000 -0.188 0.000 1.004 87 A HN 0.178 nan 8.150 nan 0.000 0.499 88 T N 2.750 117.077 114.554 -0.378 0.000 2.928 88 T HA 0.577 4.932 4.350 0.009 0.000 0.296 88 T C -1.311 173.284 174.700 -0.176 0.000 1.000 88 T CA -0.084 61.831 62.100 -0.308 0.000 0.989 88 T CB 0.554 69.368 68.868 -0.090 0.000 1.005 88 T HN 0.434 nan 8.240 nan 0.000 0.442 89 Y N 0.801 121.150 120.300 0.081 0.000 2.598 89 Y HA 0.794 5.350 4.550 0.009 0.000 0.340 89 Y C 0.371 176.312 175.900 0.069 0.000 1.038 89 Y CA -1.753 56.400 58.100 0.089 0.000 1.100 89 Y CB 1.162 39.677 38.460 0.091 0.000 1.281 89 Y HN 0.781 nan 8.280 nan 0.000 0.488 90 A N 0.518 123.487 122.820 0.247 0.000 2.269 90 A HA 0.448 4.773 4.320 0.009 0.000 0.319 90 A C 0.345 178.004 177.584 0.125 0.000 1.110 90 A CA -0.457 51.668 52.037 0.147 0.000 0.847 90 A CB 0.367 19.439 19.000 0.121 0.000 1.161 90 A HN 0.808 nan 8.150 nan 0.000 0.497 91 D N -0.039 120.415 120.400 0.090 0.000 2.183 91 D HA 0.033 4.678 4.640 0.009 0.000 0.205 91 D C 0.042 176.379 176.300 0.063 0.000 0.962 91 D CA 1.213 55.257 54.000 0.073 0.000 0.849 91 D CB 0.323 41.157 40.800 0.058 0.000 0.978 91 D HN 0.626 nan 8.370 nan 0.000 0.488 92 E N 0.568 120.804 120.200 0.061 0.000 2.312 92 E HA 0.415 4.770 4.350 0.009 0.000 0.267 92 E C -2.560 174.076 176.600 0.060 0.000 0.894 92 E CA -2.156 54.276 56.400 0.053 0.000 0.773 92 E CB 1.436 31.162 29.700 0.043 0.000 1.241 92 E HN -0.117 nan 8.360 nan 0.000 0.432 93 P HA 0.071 nan 4.420 nan 0.000 0.271 93 P C -0.183 177.150 177.300 0.055 0.000 1.218 93 P CA -0.123 63.016 63.100 0.065 0.000 0.780 93 P CB 0.602 32.341 31.700 0.065 0.000 0.901 94 K N 1.863 122.297 120.400 0.057 0.000 2.319 94 K HA 0.047 4.372 4.320 0.009 0.000 0.265 94 K C 0.594 177.214 176.600 0.034 0.000 1.000 94 K CA -0.391 55.923 56.287 0.045 0.000 0.943 94 K CB 0.458 32.985 32.500 0.045 0.000 0.950 94 K HN 0.455 nan 8.250 nan 0.000 0.485 95 K N 0.695 121.110 120.400 0.026 0.000 2.511 95 K HA -0.187 4.138 4.320 0.009 0.000 0.277 95 K C 0.637 177.243 176.600 0.011 0.000 1.025 95 K CA 1.439 57.736 56.287 0.017 0.000 1.112 95 K CB -0.297 32.211 32.500 0.014 0.000 0.859 95 K HN 0.850 nan 8.250 nan 0.000 0.485 96 G N 2.411 111.215 108.800 0.007 0.000 2.176 96 G HA2 -0.267 3.698 3.960 0.009 0.000 0.253 96 G HA3 -0.267 3.698 3.960 0.009 0.000 0.253 96 G C 0.064 174.957 174.900 -0.012 0.000 0.979 96 G CA 0.570 45.667 45.100 -0.005 0.000 0.641 96 G HN 0.941 nan 8.290 nan 0.000 0.530 97 T N -2.710 111.850 114.554 0.009 0.000 2.907 97 T HA 0.798 5.153 4.350 0.009 0.000 0.290 97 T C -0.235 174.505 174.700 0.067 0.000 1.066 97 T CA -0.807 61.306 62.100 0.021 0.000 1.012 97 T CB 2.521 71.412 68.868 0.039 0.000 1.184 97 T HN 0.375 nan 8.240 nan 0.000 0.522 98 R N -0.350 120.232 120.500 0.137 0.000 2.664 98 R HA 0.635 4.980 4.340 0.009 0.000 0.286 98 R C 0.614 177.021 176.300 0.178 0.000 0.967 98 R CA -0.845 55.350 56.100 0.158 0.000 0.933 98 R CB 1.688 32.109 30.300 0.202 0.000 1.146 98 R HN 0.960 nan 8.270 nan 0.000 0.468 99 G N 1.724 110.583 108.800 0.098 0.000 2.544 99 G HA2 0.328 4.293 3.960 0.009 0.000 0.242 99 G HA3 0.328 4.293 3.960 0.009 0.000 0.242 99 G C -0.578 174.325 174.900 0.006 0.000 1.247 99 G CA -0.250 44.888 45.100 0.063 0.000 0.840 99 G HN 0.533 nan 8.290 nan 0.000 0.578 100 I N 0.947 121.494 120.570 -0.037 0.000 2.619 100 I HA 0.278 4.453 4.170 0.009 0.000 0.292 100 I C -0.737 175.335 176.117 -0.075 0.000 1.100 100 I CA -1.145 60.085 61.300 -0.116 0.000 1.043 100 I CB 2.087 39.902 38.000 -0.309 0.000 1.239 100 I HN 0.455 nan 8.210 nan 0.000 0.420 101 N N 7.847 126.532 118.700 -0.025 0.000 2.497 101 N HA 0.214 4.959 4.740 0.009 0.000 0.268 101 N C -2.040 173.395 175.510 -0.126 0.000 1.171 101 N CA -1.388 51.606 53.050 -0.093 0.000 0.948 101 N CB 1.811 40.235 38.487 -0.105 0.000 1.069 101 N HN 0.364 nan 8.380 nan 0.000 0.460 102 P HA -0.168 nan 4.420 nan 0.000 0.218 102 P C 1.279 178.611 177.300 0.053 0.000 1.146 102 P CA 1.006 64.051 63.100 -0.092 0.000 0.813 102 P CB 0.166 31.690 31.700 -0.294 0.000 0.778 103 V N -5.540 114.329 119.914 -0.076 0.000 3.461 103 V HA -0.035 4.090 4.120 0.009 0.000 0.267 103 V C 1.174 177.243 176.094 -0.043 0.000 1.186 103 V CA 1.236 63.499 62.300 -0.062 0.000 1.154 103 V CB -1.606 30.103 31.823 -0.190 0.000 0.802 103 V HN 0.003 nan 8.190 nan 0.000 0.474 104 Y N -0.425 119.875 120.300 0.001 0.000 2.468 104 Y HA 0.420 4.975 4.550 0.009 0.000 0.268 104 Y C 2.184 178.042 175.900 -0.070 0.000 1.177 104 Y CA -0.302 57.780 58.100 -0.029 0.000 1.265 104 Y CB -0.108 38.309 38.460 -0.071 0.000 1.103 104 Y HN 0.120 nan 8.280 nan 0.000 0.522 105 V N -0.247 119.705 119.914 0.064 0.000 2.295 105 V HA -0.276 3.849 4.120 0.009 0.000 0.246 105 V C 2.187 178.274 176.094 -0.011 0.000 1.049 105 V CA 1.446 63.690 62.300 -0.094 0.000 1.024 105 V CB -0.354 31.212 31.823 -0.428 0.000 0.648 105 V HN 0.252 nan 8.190 nan 0.000 0.447 106 I N 0.025 120.650 120.570 0.093 0.000 2.202 106 I HA -0.163 4.012 4.170 0.009 0.000 0.242 106 I C 2.612 178.694 176.117 -0.058 0.000 1.091 106 I CA 1.540 62.904 61.300 0.106 0.000 1.368 106 I CB -1.497 36.589 38.000 0.144 0.000 1.058 106 I HN 0.271 nan 8.210 nan 0.000 0.410 107 S N 0.509 116.202 115.700 -0.013 0.000 2.359 107 S HA -0.202 4.274 4.470 0.009 0.000 0.224 107 S C 1.909 176.392 174.600 -0.195 0.000 1.035 107 S CA 1.173 59.322 58.200 -0.085 0.000 1.018 107 S CB -0.179 63.134 63.200 0.188 0.000 0.876 107 S HN 0.464 nan 8.310 nan 0.000 0.448 108 Q N 0.442 120.187 119.800 -0.090 0.000 2.084 108 Q HA -0.039 4.306 4.340 0.009 0.000 0.202 108 Q C 2.465 178.397 176.000 -0.112 0.000 0.978 108 Q CA 1.075 56.821 55.803 -0.096 0.000 0.844 108 Q CB -0.715 27.948 28.738 -0.126 0.000 0.898 108 Q HN 0.443 nan 8.270 nan 0.000 0.426 109 V N 1.315 121.149 119.914 -0.132 0.000 2.323 109 V HA -0.214 3.911 4.120 0.009 0.000 0.244 109 V C 2.448 178.426 176.094 -0.194 0.000 1.041 109 V CA 1.269 63.468 62.300 -0.168 0.000 1.025 109 V CB -0.619 31.048 31.823 -0.260 0.000 0.656 109 V HN 0.264 nan 8.190 nan 0.000 0.451 110 L N 0.621 121.655 121.223 -0.315 0.000 2.191 110 L HA -0.094 4.251 4.340 0.009 0.000 0.212 110 L C 2.513 179.154 176.870 -0.382 0.000 1.103 110 L CA 1.576 56.152 54.840 -0.440 0.000 0.769 110 L CB -1.055 40.523 42.059 -0.803 0.000 0.908 110 L HN 0.499 nan 8.230 nan 0.000 0.438 111 G N -0.364 108.186 108.800 -0.416 0.000 2.534 111 G HA2 -0.181 3.784 3.960 0.009 0.000 0.217 111 G HA3 -0.181 3.784 3.960 0.009 0.000 0.217 111 G C 1.018 176.019 174.900 0.167 0.000 1.128 111 G CA 0.677 45.850 45.100 0.123 0.000 0.784 111 G HN 0.478 nan 8.290 nan 0.000 0.542 112 N N -2.138 116.636 118.700 0.125 0.000 2.082 112 N HA 0.205 4.951 4.740 0.009 0.000 0.228 112 N C -0.714 174.917 175.510 0.201 0.000 1.341 112 N CA -0.303 52.799 53.050 0.087 0.000 0.873 112 N CB 1.209 39.698 38.487 0.003 0.000 1.137 112 N HN 0.131 nan 8.380 nan 0.000 0.505 113 C N -0.433 118.990 119.300 0.205 0.000 2.707 113 C HA 0.517 4.982 4.460 0.009 0.000 0.313 113 C C 1.496 176.487 174.990 0.002 0.000 1.209 113 C CA -0.619 58.443 59.018 0.073 0.000 1.635 113 C CB 1.814 29.492 27.740 -0.104 0.000 2.206 113 C HN 0.020 nan 8.230 nan 0.000 0.485 114 V N 0.733 120.618 119.914 -0.049 0.000 2.854 114 V HA 0.123 4.249 4.120 0.009 0.000 0.236 114 V C 1.159 177.193 176.094 -0.099 0.000 1.157 114 V CA 1.099 63.318 62.300 -0.136 0.000 1.187 114 V CB 0.057 31.800 31.823 -0.132 0.000 0.949 114 V HN 0.968 nan 8.190 nan 0.000 0.488 115 T N -1.471 113.037 114.554 -0.077 0.000 2.952 115 T HA 0.421 4.776 4.350 0.009 0.000 0.286 115 T C 1.135 175.782 174.700 -0.089 0.000 1.024 115 T CA 0.250 62.310 62.100 -0.067 0.000 1.029 115 T CB 1.817 70.656 68.868 -0.048 0.000 1.094 115 T HN 0.200 nan 8.240 nan 0.000 0.515 116 V N -0.991 118.882 119.914 -0.068 0.000 2.490 116 V HA -0.077 4.049 4.120 0.009 0.000 0.250 116 V C 1.888 177.930 176.094 -0.087 0.000 1.061 116 V CA 1.778 64.031 62.300 -0.079 0.000 1.064 116 V CB -1.090 30.718 31.823 -0.024 0.000 0.670 116 V HN 0.791 nan 8.190 nan 0.000 0.461 117 D N 0.875 121.237 120.400 -0.063 0.000 2.117 117 D HA -0.156 4.489 4.640 0.009 0.000 0.197 117 D C 1.948 178.203 176.300 -0.075 0.000 0.987 117 D CA 1.761 55.726 54.000 -0.059 0.000 0.829 117 D CB -0.428 40.348 40.800 -0.040 0.000 0.961 117 D HN 0.501 nan 8.370 nan 0.000 0.460 118 D N 0.208 120.560 120.400 -0.080 0.000 2.133 118 D HA -0.119 4.526 4.640 0.009 0.000 0.195 118 D C 2.299 178.521 176.300 -0.130 0.000 0.997 118 D CA 0.563 54.513 54.000 -0.085 0.000 0.840 118 D CB -0.321 40.441 40.800 -0.064 0.000 0.947 118 D HN 0.105 nan 8.370 nan 0.000 0.452 119 V N 1.198 120.994 119.914 -0.196 0.000 2.343 119 V HA -0.214 3.911 4.120 0.009 0.000 0.247 119 V C 2.545 178.517 176.094 -0.204 0.000 1.051 119 V CA 1.132 63.248 62.300 -0.306 0.000 1.036 119 V CB -0.383 31.105 31.823 -0.558 0.000 0.654 119 V HN 0.180 nan 8.190 nan 0.000 0.451 120 I N -0.104 120.382 120.570 -0.140 0.000 2.252 120 I HA -0.239 3.936 4.170 0.009 0.000 0.245 120 I C 2.609 178.675 176.117 -0.084 0.000 1.102 120 I CA 1.815 63.062 61.300 -0.088 0.000 1.385 120 I CB -0.353 37.612 38.000 -0.059 0.000 1.064 120 I HN 0.387 nan 8.210 nan 0.000 0.414 121 E N 1.252 121.399 120.200 -0.089 0.000 2.051 121 E HA -0.310 4.045 4.350 0.009 0.000 0.192 121 E C 2.130 178.656 176.600 -0.122 0.000 0.991 121 E CA 1.428 57.774 56.400 -0.090 0.000 0.799 121 E CB 0.099 29.753 29.700 -0.077 0.000 0.748 121 E HN 0.123 nan 8.360 nan 0.000 0.449 122 K N 0.832 121.153 120.400 -0.131 0.000 2.009 122 K HA -0.124 4.201 4.320 0.009 0.000 0.210 122 K C 2.016 178.489 176.600 -0.212 0.000 1.049 122 K CA 1.424 57.614 56.287 -0.161 0.000 0.929 122 K CB -0.486 31.954 32.500 -0.100 0.000 0.714 122 K HN 0.191 nan 8.250 nan 0.000 0.440 123 L N 0.876 122.036 121.223 -0.105 0.000 2.362 123 L HA -0.108 4.237 4.340 0.009 0.000 0.219 123 L C 2.096 178.927 176.870 -0.065 0.000 1.134 123 L CA 1.502 56.331 54.840 -0.019 0.000 0.807 123 L CB -0.952 41.117 42.059 0.017 0.000 0.927 123 L HN 0.458 nan 8.230 nan 0.000 0.447 124 T N -3.699 110.790 114.554 -0.108 0.000 2.977 124 T HA -0.133 4.222 4.350 0.009 0.000 0.271 124 T C 1.814 176.418 174.700 -0.160 0.000 1.105 124 T CA 1.145 63.187 62.100 -0.097 0.000 1.116 124 T CB -0.326 68.495 68.868 -0.079 0.000 0.878 124 T HN 0.427 nan 8.240 nan 0.000 0.509 125 S N -0.623 114.873 115.700 -0.339 0.000 2.593 125 S HA 0.240 4.716 4.470 0.009 0.000 0.217 125 S C -0.306 174.021 174.600 -0.454 0.000 0.966 125 S CA -0.775 57.155 58.200 -0.450 0.000 0.914 125 S CB -0.505 62.349 63.200 -0.578 0.000 0.776 125 S HN 0.576 nan 8.310 nan 0.000 0.523 126 Y N 0.576 120.869 120.300 -0.012 0.000 2.570 126 Y HA 0.645 5.200 4.550 0.009 0.000 0.345 126 Y C 0.049 175.958 175.900 0.015 0.000 1.014 126 Y CA -1.489 56.609 58.100 -0.004 0.000 1.063 126 Y CB 1.512 39.962 38.460 -0.017 0.000 1.272 126 Y HN -0.118 nan 8.280 nan 0.000 0.477 127 T N 3.116 117.795 114.554 0.210 0.000 2.812 127 T HA 0.432 4.787 4.350 0.009 0.000 0.282 127 T C -0.730 174.041 174.700 0.119 0.000 0.990 127 T CA -0.634 61.553 62.100 0.145 0.000 0.960 127 T CB 0.692 69.628 68.868 0.113 0.000 0.948 127 T HN 0.241 nan 8.240 nan 0.000 0.438 128 L N 3.950 125.248 121.223 0.124 0.000 2.462 128 L HA 0.318 4.663 4.340 0.009 0.000 0.272 128 L C -0.014 176.881 176.870 0.041 0.000 1.166 128 L CA 0.386 55.252 54.840 0.043 0.000 0.880 128 L CB -0.001 42.115 42.059 0.095 0.000 1.142 128 L HN 0.454 nan 8.230 nan 0.000 0.473 129 L N 3.092 124.289 121.223 -0.042 0.000 2.334 129 L HA 0.368 4.713 4.340 0.009 0.000 0.270 129 L C 0.898 177.757 176.870 -0.019 0.000 1.018 129 L CA -0.542 54.309 54.840 0.017 0.000 0.811 129 L CB 1.003 43.075 42.059 0.023 0.000 1.271 129 L HN 0.578 nan 8.230 nan 0.000 0.443 130 N N 1.735 120.503 118.700 0.113 0.000 3.210 130 N HA -0.027 4.718 4.740 0.009 0.000 0.314 130 N C -0.404 175.161 175.510 0.090 0.000 1.291 130 N CA -0.064 53.086 53.050 0.166 0.000 1.202 130 N CB 0.274 38.888 38.487 0.212 0.000 1.475 130 N HN 0.517 nan 8.380 nan 0.000 0.554 131 E N 0.963 121.176 120.200 0.021 0.000 2.174 131 E HA 0.369 4.724 4.350 0.009 0.000 0.282 131 E C -0.556 176.046 176.600 0.004 0.000 0.992 131 E CA -0.692 55.716 56.400 0.013 0.000 0.803 131 E CB 1.295 30.989 29.700 -0.010 0.000 1.090 131 E HN 0.369 nan 8.360 nan 0.000 0.396 132 A N 4.176 127.013 122.820 0.028 0.000 2.267 132 A HA 0.375 4.700 4.320 0.009 0.000 0.271 132 A C -0.209 177.350 177.584 -0.042 0.000 1.131 132 A CA -0.204 51.845 52.037 0.020 0.000 0.818 132 A CB 0.257 19.294 19.000 0.062 0.000 1.118 132 A HN 0.874 nan 8.150 nan 0.000 0.501 133 N N -2.671 115.983 118.700 -0.078 0.000 2.494 133 N HA 0.418 5.164 4.740 0.009 0.000 0.270 133 N C 0.007 175.466 175.510 -0.084 0.000 1.285 133 N CA -0.263 52.728 53.050 -0.098 0.000 0.812 133 N CB 1.016 39.408 38.487 -0.157 0.000 1.557 133 N HN 0.578 nan 8.380 nan 0.000 0.487 134 I N -1.688 118.847 120.570 -0.058 0.000 2.761 134 I HA 0.137 4.312 4.170 0.009 0.000 0.261 134 I C 1.013 177.105 176.117 -0.042 0.000 1.198 134 I CA 0.560 61.839 61.300 -0.035 0.000 1.482 134 I CB -0.279 37.713 38.000 -0.013 0.000 1.100 134 I HN 0.533 nan 8.210 nan 0.000 0.445 135 I N 0.935 121.467 120.570 -0.064 0.000 2.252 135 I HA -0.194 3.981 4.170 0.009 0.000 0.245 135 I C 2.233 178.307 176.117 -0.071 0.000 1.102 135 I CA 1.527 62.794 61.300 -0.055 0.000 1.385 135 I CB -0.273 37.693 38.000 -0.057 0.000 1.064 135 I HN 0.256 nan 8.210 nan 0.000 0.414 136 L N -0.730 120.390 121.223 -0.173 0.000 2.537 136 L HA 0.335 4.681 4.340 0.009 0.000 0.224 136 L C 1.769 178.482 176.870 -0.261 0.000 1.065 136 L CA 0.696 55.349 54.840 -0.311 0.000 0.860 136 L CB -0.024 41.590 42.059 -0.741 0.000 1.086 136 L HN 0.441 nan 8.230 nan 0.000 0.482 137 G N 1.080 109.783 108.800 -0.161 0.000 2.176 137 G HA2 -0.306 3.659 3.960 0.009 0.000 0.253 137 G HA3 -0.306 3.659 3.960 0.009 0.000 0.253 137 G C 0.137 175.117 174.900 0.133 0.000 0.979 137 G CA 0.397 45.512 45.100 0.025 0.000 0.641 137 G HN 0.374 nan 8.290 nan 0.000 0.530 138 F N -2.474 117.518 119.950 0.070 0.000 2.741 138 F HA 0.831 5.363 4.527 0.009 0.000 0.313 138 F C -0.155 175.694 175.800 0.082 0.000 1.153 138 F CA -1.569 56.476 58.000 0.074 0.000 0.931 138 F CB 0.789 39.841 39.000 0.086 0.000 1.335 138 F HN 0.691 nan 8.300 nan 0.000 0.460 139 A N 2.769 125.784 122.820 0.325 0.000 2.347 139 A HA 0.614 4.939 4.320 0.009 0.000 0.287 139 A C -2.511 175.342 177.584 0.449 0.000 1.199 139 A CA -1.527 50.656 52.037 0.243 0.000 0.851 139 A CB -0.746 18.401 19.000 0.244 0.000 1.118 139 A HN 0.510 nan 8.150 nan 0.000 0.525 140 P HA 0.235 nan 4.420 nan 0.000 0.271 140 P C -2.877 174.543 177.300 0.200 0.000 1.218 140 P CA -1.451 61.854 63.100 0.343 0.000 0.780 140 P CB 0.393 32.226 31.700 0.221 0.000 0.901 141 P HA 0.299 nan 4.420 nan 0.000 0.287 141 P C -0.791 176.376 177.300 -0.221 0.000 1.307 141 P CA 0.202 63.213 63.100 -0.149 0.000 0.777 141 P CB 0.700 32.225 31.700 -0.292 0.000 0.883 142 L N 4.387 125.659 121.223 0.081 0.000 2.333 142 L HA 0.613 4.959 4.340 0.009 0.000 0.263 142 L C 0.621 177.436 176.870 -0.091 0.000 1.014 142 L CA -0.932 53.883 54.840 -0.042 0.000 0.820 142 L CB 2.209 44.191 42.059 -0.128 0.000 1.352 142 L HN 0.582 nan 8.230 nan 0.000 0.421 143 H N -1.092 117.683 119.070 -0.492 0.000 2.949 143 H HA 0.694 5.255 4.556 0.008 0.000 0.356 143 H C -1.904 172.966 175.328 -0.763 0.000 1.212 143 H CA -1.001 54.642 56.048 -0.674 0.000 1.136 143 H CB 1.991 31.274 29.762 -0.797 0.000 1.869 143 H HN 0.365 nan 8.280 nan 0.000 0.556 144 Y N -0.323 119.915 120.300 -0.103 0.000 2.492 144 Y HA 0.457 5.013 4.550 0.009 0.000 0.346 144 Y C -0.100 175.585 175.900 -0.359 0.000 0.997 144 Y CA -0.917 57.049 58.100 -0.224 0.000 1.025 144 Y CB 2.766 41.183 38.460 -0.072 0.000 1.263 144 Y HN 0.833 nan 8.280 nan 0.000 0.454 145 T N 2.707 116.997 114.554 -0.439 0.000 2.876 145 T HA 0.807 5.162 4.350 0.009 0.000 0.289 145 T C -1.661 172.527 174.700 -0.854 0.000 1.014 145 T CA -0.531 61.316 62.100 -0.422 0.000 0.986 145 T CB 0.457 69.175 68.868 -0.250 0.000 1.021 145 T HN 0.386 nan 8.240 nan 0.000 0.458 146 F N 1.313 121.155 119.950 -0.181 0.000 2.588 146 F HA 0.650 5.183 4.527 0.009 0.000 0.310 146 F C 0.272 175.954 175.800 -0.197 0.000 1.082 146 F CA -0.717 57.149 58.000 -0.224 0.000 0.929 146 F CB 2.907 41.825 39.000 -0.136 0.000 1.254 146 F HN 0.419 nan 8.300 nan 0.000 0.455 147 T N 1.275 115.816 114.554 -0.023 0.000 2.991 147 T HA 0.420 4.775 4.350 0.009 0.000 0.303 147 T C -1.212 173.496 174.700 0.013 0.000 1.015 147 T CA -0.873 61.221 62.100 -0.009 0.000 1.007 147 T CB 1.583 70.443 68.868 -0.013 0.000 1.034 147 T HN 0.601 nan 8.240 nan 0.000 0.446 148 D N 1.618 122.026 120.400 0.014 0.000 2.549 148 D HA 0.624 5.269 4.640 0.009 0.000 0.270 148 D C 1.530 177.835 176.300 0.008 0.000 1.181 148 D CA -0.745 53.256 54.000 0.002 0.000 1.070 148 D CB 0.269 41.058 40.800 -0.019 0.000 1.154 148 D HN 0.422 nan 8.370 nan 0.000 0.602 149 A N -0.217 122.602 122.820 -0.002 0.000 2.024 149 A HA -0.147 4.178 4.320 0.009 0.000 0.220 149 A C 2.005 179.593 177.584 0.007 0.000 1.164 149 A CA 2.328 54.368 52.037 0.005 0.000 0.643 149 A CB -1.241 17.755 19.000 -0.007 0.000 0.806 149 A HN 0.627 nan 8.150 nan 0.000 0.451 150 S N -1.808 113.894 115.700 0.002 0.000 2.515 150 S HA 0.295 4.771 4.470 0.009 0.000 0.231 150 S C 1.544 176.150 174.600 0.010 0.000 0.987 150 S CA 1.290 59.492 58.200 0.004 0.000 0.936 150 S CB -0.416 62.783 63.200 -0.001 0.000 0.766 150 S HN 1.967 nan 8.310 nan 0.000 0.528 151 G N 0.469 109.279 108.800 0.016 0.000 2.175 151 G HA2 -0.264 3.702 3.960 0.009 0.000 0.244 151 G HA3 -0.264 3.702 3.960 0.009 0.000 0.244 151 G C -0.179 174.732 174.900 0.020 0.000 0.982 151 G CA 0.196 45.309 45.100 0.022 0.000 0.641 151 G HN 0.677 nan 8.290 nan 0.000 0.527 152 E N 0.932 121.140 120.200 0.013 0.000 2.360 152 E HA 0.518 4.873 4.350 0.009 0.000 0.269 152 E C -0.199 176.409 176.600 0.013 0.000 1.022 152 E CA 0.189 56.596 56.400 0.010 0.000 0.887 152 E CB 0.439 30.142 29.700 0.005 0.000 0.990 152 E HN 0.224 nan 8.360 nan 0.000 0.426 153 S N 3.490 119.195 115.700 0.008 0.000 2.536 153 S HA 0.607 5.082 4.470 0.009 0.000 0.298 153 S C -0.399 174.193 174.600 -0.013 0.000 1.083 153 S CA -0.788 57.414 58.200 0.002 0.000 0.995 153 S CB 1.038 64.237 63.200 -0.001 0.000 1.058 153 S HN 0.543 nan 8.310 nan 0.000 0.488 154 I N -1.379 119.193 120.570 0.004 0.000 2.969 154 I HA 0.890 5.065 4.170 0.009 0.000 0.307 154 I C -1.455 174.660 176.117 -0.003 0.000 1.149 154 I CA -1.153 60.149 61.300 0.003 0.000 1.008 154 I CB 1.928 39.960 38.000 0.053 0.000 1.232 154 I HN 0.324 nan 8.210 nan 0.000 0.435 155 V N 4.571 124.475 119.914 -0.017 0.000 2.656 155 V HA 0.543 4.668 4.120 0.009 0.000 0.307 155 V C -0.370 175.812 176.094 0.146 0.000 1.051 155 V CA -0.411 61.891 62.300 0.004 0.000 0.893 155 V CB 2.054 33.803 31.823 -0.124 0.000 0.999 155 V HN 0.549 nan 8.190 nan 0.000 0.426 156 I N 3.733 124.414 120.570 0.186 0.000 2.410 156 I HA 0.490 4.665 4.170 0.009 0.000 0.286 156 I C -0.381 175.897 176.117 0.269 0.000 1.009 156 I CA -0.283 61.166 61.300 0.248 0.000 1.111 156 I CB 1.838 40.031 38.000 0.321 0.000 1.262 156 I HN 0.601 nan 8.210 nan 0.000 0.443 157 E N 7.888 128.231 120.200 0.239 0.000 2.191 157 E HA 0.317 4.672 4.350 0.009 0.000 0.263 157 E C -2.463 174.331 176.600 0.323 0.000 0.881 157 E CA -1.850 54.671 56.400 0.203 0.000 0.757 157 E CB 2.075 31.872 29.700 0.163 0.000 1.147 157 E HN 0.250 nan 8.360 nan 0.000 0.414 158 P HA 0.135 nan 4.420 nan 0.000 0.256 158 P C -0.899 176.604 177.300 0.338 0.000 1.689 158 P CA -0.228 63.099 63.100 0.378 0.000 1.124 158 P CB 0.499 32.490 31.700 0.485 0.000 1.766 159 D N 1.614 122.197 120.400 0.304 0.000 2.423 159 D HA 0.117 4.762 4.640 0.009 0.000 0.255 159 D C 1.410 177.797 176.300 0.145 0.000 1.174 159 D CA -0.535 53.621 54.000 0.261 0.000 1.008 159 D CB 1.443 42.412 40.800 0.282 0.000 1.101 159 D HN 0.116 nan 8.370 nan 0.000 0.516 160 K N -0.367 120.090 120.400 0.095 0.000 2.103 160 K HA -0.132 4.193 4.320 0.009 0.000 0.207 160 K C 1.563 178.200 176.600 0.062 0.000 1.048 160 K CA 1.484 57.795 56.287 0.041 0.000 0.930 160 K CB -0.077 32.424 32.500 0.002 0.000 0.716 160 K HN 0.520 nan 8.250 nan 0.000 0.444 161 T N -2.242 112.362 114.554 0.083 0.000 3.072 161 T HA 0.201 4.557 4.350 0.009 0.000 0.266 161 T C 0.886 175.637 174.700 0.084 0.000 1.127 161 T CA 0.379 62.525 62.100 0.077 0.000 1.107 161 T CB 0.180 69.097 68.868 0.083 0.000 0.910 161 T HN 0.415 nan 8.240 nan 0.000 0.513 162 G N 0.928 109.791 108.800 0.105 0.000 2.331 162 G HA2 0.175 4.140 3.960 0.009 0.000 0.402 162 G HA3 0.175 4.140 3.960 0.009 0.000 0.402 162 G C -1.276 173.708 174.900 0.140 0.000 1.275 162 G CA -0.846 44.321 45.100 0.112 0.000 1.003 162 G HN 0.239 nan 8.290 nan 0.000 0.500 163 I N 1.411 122.062 120.570 0.134 0.000 2.598 163 I HA 0.266 4.441 4.170 0.009 0.000 0.284 163 I C 0.837 177.013 176.117 0.099 0.000 1.140 163 I CA 0.547 61.933 61.300 0.143 0.000 1.420 163 I CB 0.280 38.355 38.000 0.125 0.000 1.387 163 I HN 0.416 nan 8.210 nan 0.000 0.553 164 T N 7.460 122.080 114.554 0.109 0.000 2.758 164 T HA 0.501 4.856 4.350 0.009 0.000 0.285 164 T C 0.189 174.829 174.700 -0.099 0.000 0.981 164 T CA -0.438 61.667 62.100 0.008 0.000 0.965 164 T CB 1.167 70.098 68.868 0.105 0.000 0.927 164 T HN 0.156 nan 8.240 nan 0.000 0.448 165 I N 4.084 124.529 120.570 -0.208 0.000 2.392 165 I HA 0.329 4.504 4.170 0.009 0.000 0.295 165 I C 0.226 176.074 176.117 -0.447 0.000 0.985 165 I CA -0.765 60.417 61.300 -0.195 0.000 1.221 165 I CB 1.172 39.125 38.000 -0.078 0.000 1.366 165 I HN 0.602 nan 8.210 nan 0.000 0.467 166 H N 5.922 125.001 119.070 0.014 0.000 2.589 166 H HA 0.460 5.022 4.556 0.009 0.000 0.335 166 H C -0.258 175.027 175.328 -0.072 0.000 1.019 166 H CA -0.641 55.392 56.048 -0.026 0.000 1.213 166 H CB 1.948 31.643 29.762 -0.111 0.000 1.472 166 H HN 0.390 nan 8.280 nan 0.000 0.508 167 R N 1.529 122.058 120.500 0.049 0.000 2.573 167 R HA 0.194 4.540 4.340 0.009 0.000 0.272 167 R C 0.210 176.523 176.300 0.023 0.000 1.009 167 R CA -0.935 55.178 56.100 0.021 0.000 1.059 167 R CB 1.409 31.721 30.300 0.019 0.000 1.112 167 R HN 0.624 nan 8.270 nan 0.000 0.517 168 K N 0.812 121.218 120.400 0.010 0.000 3.540 168 K HA -0.203 4.122 4.320 0.009 0.000 0.274 168 K C 0.246 176.861 176.600 0.025 0.000 0.890 168 K CA 1.020 57.317 56.287 0.017 0.000 0.701 168 K CB -1.402 31.115 32.500 0.027 0.000 1.523 168 K HN 0.837 nan 8.250 nan 0.000 0.450 169 T N -2.303 112.239 114.554 -0.020 0.000 2.770 169 T HA 0.369 4.724 4.350 0.009 0.000 0.281 169 T C 1.537 176.281 174.700 0.073 0.000 0.981 169 T CA -0.262 61.830 62.100 -0.013 0.000 0.955 169 T CB 0.696 69.365 68.868 -0.332 0.000 1.060 169 T HN 0.371 nan 8.240 nan 0.000 0.531 170 I N -2.127 118.555 120.570 0.187 0.000 3.334 170 I HA 0.358 4.533 4.170 0.009 0.000 0.282 170 I C 1.352 177.500 176.117 0.052 0.000 1.313 170 I CA 0.118 61.487 61.300 0.115 0.000 1.396 170 I CB -1.279 36.796 38.000 0.126 0.000 1.054 170 I HN 1.020 nan 8.210 nan 0.000 0.495 171 G N 1.414 110.244 108.800 0.050 0.000 2.298 171 G HA2 -0.166 3.800 3.960 0.009 0.000 0.287 171 G HA3 -0.166 3.800 3.960 0.009 0.000 0.287 171 G C -0.246 174.653 174.900 -0.001 0.000 1.075 171 G CA 0.228 45.348 45.100 0.033 0.000 0.960 171 G HN 0.432 nan 8.290 nan 0.000 0.502 172 V N 0.774 120.669 119.914 -0.032 0.000 2.808 172 V HA 0.860 4.985 4.120 0.009 0.000 0.308 172 V C 0.050 176.047 176.094 -0.161 0.000 1.099 172 V CA -0.625 61.531 62.300 -0.239 0.000 0.920 172 V CB 2.307 33.744 31.823 -0.643 0.000 1.014 172 V HN 0.590 nan 8.190 nan 0.000 0.425 173 M N 3.523 123.040 119.600 -0.139 0.000 2.365 173 M HA 0.523 5.008 4.480 0.009 0.000 0.287 173 M C -0.094 176.234 176.300 0.047 0.000 1.154 173 M CA -0.127 55.205 55.300 0.053 0.000 0.941 173 M CB 2.517 35.118 32.600 0.003 0.000 1.704 173 M HN 0.969 nan 8.290 nan 0.000 0.479 174 T N 1.181 115.854 114.554 0.198 0.000 1.850 174 T HA 0.903 5.259 4.350 0.009 0.000 0.176 174 T C 0.305 175.236 174.700 0.385 0.000 0.702 174 T CA 0.318 62.541 62.100 0.205 0.000 1.184 174 T CB 0.329 69.296 68.868 0.164 0.000 3.221 174 T HN 0.762 nan 8.240 nan 0.000 0.405 175 A N 0.802 123.838 122.820 0.359 0.000 3.509 175 A HA 0.827 5.153 4.320 0.009 0.000 0.188 175 A C 0.230 178.016 177.584 0.337 0.000 1.116 175 A CA -0.595 51.653 52.037 0.351 0.000 0.859 175 A CB 0.285 19.458 19.000 0.288 0.000 1.471 175 A HN 0.665 nan 8.150 nan 0.000 0.606 176 S N 1.776 117.605 115.700 0.215 0.000 2.576 176 S HA 0.366 4.841 4.470 0.009 0.000 0.272 176 S C -1.972 172.615 174.600 -0.022 0.000 1.352 176 S CA -0.476 57.747 58.200 0.039 0.000 1.021 176 S CB 0.098 63.296 63.200 -0.003 0.000 0.887 176 S HN 0.552 nan 8.310 nan 0.000 0.542 177 P HA 0.273 nan 4.420 nan 0.000 0.329 177 P C 0.323 177.354 177.300 -0.449 0.000 1.319 177 P CA -0.451 62.045 63.100 -1.007 0.000 0.742 177 P CB -0.156 30.839 31.700 -1.175 0.000 1.564 178 G N -2.085 106.432 108.800 -0.470 0.000 2.634 178 G HA2 -0.001 3.964 3.960 0.009 0.000 0.255 178 G HA3 -0.001 3.964 3.960 0.009 0.000 0.255 178 G C 0.238 175.203 174.900 0.108 0.000 1.205 178 G CA -0.200 44.932 45.100 0.054 0.000 0.884 178 G HN 0.472 nan 8.290 nan 0.000 0.549 179 Y N -0.192 120.093 120.300 -0.024 0.000 2.224 179 Y HA -0.142 4.414 4.550 0.010 0.000 0.289 179 Y C 2.648 178.434 175.900 -0.189 0.000 1.146 179 Y CA 2.366 60.384 58.100 -0.135 0.000 1.182 179 Y CB 0.105 38.336 38.460 -0.381 0.000 0.983 179 Y HN 0.642 nan 8.280 nan 0.000 0.524 180 E N -0.355 119.707 120.200 -0.230 0.000 2.110 180 E HA -0.256 4.099 4.350 0.009 0.000 0.193 180 E C 1.940 178.417 176.600 -0.206 0.000 0.988 180 E CA 1.739 58.041 56.400 -0.164 0.000 0.804 180 E CB -0.762 28.979 29.700 0.069 0.000 0.745 180 E HN 0.629 nan 8.360 nan 0.000 0.458 181 W N 0.547 121.666 121.300 -0.303 0.000 2.355 181 W HA -0.203 4.462 4.660 0.008 0.000 0.309 181 W C 2.181 178.430 176.519 -0.451 0.000 1.206 181 W CA 2.202 59.343 57.345 -0.339 0.000 1.284 181 W CB -0.290 28.933 29.460 -0.394 0.000 1.145 181 W HN 0.224 nan 8.180 nan 0.000 0.502 182 H N -0.495 118.401 119.070 -0.290 0.000 2.389 182 H HA -0.170 4.391 4.556 0.008 0.000 0.299 182 H C 2.045 176.883 175.328 -0.816 0.000 1.081 182 H CA 1.937 57.548 56.048 -0.729 0.000 1.345 182 H CB -0.785 28.018 29.762 -1.597 0.000 1.393 182 H HN 0.384 nan 8.280 nan 0.000 0.520 183 Q N 0.379 119.774 119.800 -0.676 0.000 2.124 183 Q HA -0.126 4.219 4.340 0.009 0.000 0.202 183 Q C 1.895 177.715 176.000 -0.299 0.000 0.977 183 Q CA 1.910 57.432 55.803 -0.468 0.000 0.850 183 Q CB 0.203 28.626 28.738 -0.525 0.000 0.901 183 Q HN 0.296 nan 8.270 nan 0.000 0.429 184 T N 0.461 114.793 114.554 -0.370 0.000 2.777 184 T HA -0.135 4.220 4.350 0.009 0.000 0.266 184 T C 1.483 175.963 174.700 -0.367 0.000 1.040 184 T CA 1.174 63.075 62.100 -0.332 0.000 1.141 184 T CB -0.400 68.238 68.868 -0.384 0.000 0.868 184 T HN 0.447 nan 8.240 nan 0.000 0.444 185 N N 0.856 119.195 118.700 -0.601 0.000 2.137 185 N HA -0.121 4.625 4.740 0.009 0.000 0.190 185 N C 1.854 177.339 175.510 -0.041 0.000 1.017 185 N CA 0.922 53.687 53.050 -0.475 0.000 0.859 185 N CB -0.232 37.776 38.487 -0.798 0.000 1.002 185 N HN 0.343 nan 8.380 nan 0.000 0.428 186 L N 0.761 121.979 121.223 -0.007 0.000 2.089 186 L HA -0.220 4.125 4.340 0.009 0.000 0.213 186 L C 2.498 179.522 176.870 0.256 0.000 1.079 186 L CA 1.411 56.384 54.840 0.222 0.000 0.758 186 L CB -0.372 41.762 42.059 0.124 0.000 0.891 186 L HN 0.200 nan 8.230 nan 0.000 0.433 187 R N -0.324 120.221 120.500 0.075 0.000 2.148 187 R HA -0.087 4.258 4.340 0.009 0.000 0.227 187 R C 2.308 178.606 176.300 -0.003 0.000 1.103 187 R CA 1.060 57.184 56.100 0.040 0.000 0.983 187 R CB -0.414 29.866 30.300 -0.033 0.000 0.874 187 R HN 0.363 nan 8.270 nan 0.000 0.451 188 A N -0.168 122.615 122.820 -0.061 0.000 2.168 188 A HA -0.090 4.235 4.320 0.009 0.000 0.215 188 A C 0.726 177.951 177.584 -0.598 0.000 1.152 188 A CA 0.839 52.681 52.037 -0.324 0.000 0.716 188 A CB -0.113 18.628 19.000 -0.431 0.000 0.794 188 A HN 0.347 nan 8.150 nan 0.000 0.465 189 Y N -0.518 119.741 120.300 -0.067 0.000 2.660 189 Y HA 0.245 4.800 4.550 0.008 0.000 0.254 189 Y C 1.584 177.349 175.900 -0.226 0.000 1.176 189 Y CA -0.410 57.558 58.100 -0.220 0.000 1.195 189 Y CB -0.150 38.063 38.460 -0.412 0.000 1.190 189 Y HN 0.430 nan 8.280 nan 0.000 0.535 190 I N -2.894 117.741 120.570 0.107 0.000 2.756 190 I HA 0.004 4.179 4.170 0.009 0.000 0.262 190 I C 1.962 178.159 176.117 0.134 0.000 1.225 190 I CA 1.466 62.901 61.300 0.226 0.000 1.472 190 I CB -0.334 37.773 38.000 0.178 0.000 1.094 190 I HN 0.208 nan 8.210 nan 0.000 0.454 191 G N 1.490 110.299 108.800 0.016 0.000 2.776 191 G HA2 0.077 4.042 3.960 0.009 0.000 0.209 191 G HA3 0.077 4.042 3.960 0.009 0.000 0.209 191 G C 0.683 175.574 174.900 -0.015 0.000 1.145 191 G CA -0.043 45.057 45.100 -0.000 0.000 0.791 191 G HN 0.267 nan 8.290 nan 0.000 0.530 192 V N 2.238 122.111 119.914 -0.069 0.000 2.387 192 V HA 0.442 4.567 4.120 0.009 0.000 0.260 192 V C 0.632 176.752 176.094 0.044 0.000 1.054 192 V CA 0.285 62.527 62.300 -0.095 0.000 0.967 192 V CB 0.143 31.743 31.823 -0.371 0.000 1.036 192 V HN 0.426 nan 8.190 nan 0.000 0.481 193 T N 3.014 117.563 114.554 -0.009 0.000 2.838 193 T HA 0.525 4.880 4.350 0.009 0.000 0.292 193 T C -2.444 172.117 174.700 -0.231 0.000 1.113 193 T CA -1.856 60.108 62.100 -0.228 0.000 1.008 193 T CB 2.222 70.990 68.868 -0.168 0.000 1.259 193 T HN 0.245 nan 8.240 nan 0.000 0.520 194 P HA 0.134 nan 4.420 nan 0.000 0.229 194 P C -0.307 176.906 177.300 -0.146 0.000 1.160 194 P CA 0.348 63.297 63.100 -0.252 0.000 0.777 194 P CB -0.217 31.314 31.700 -0.283 0.000 0.814 195 N N 0.796 119.419 118.700 -0.127 0.000 2.479 195 N HA 0.254 4.999 4.740 0.009 0.000 0.285 195 N C -2.502 172.974 175.510 -0.055 0.000 1.075 195 N CA -1.792 51.213 53.050 -0.076 0.000 0.967 195 N CB 0.109 38.561 38.487 -0.057 0.000 1.137 195 N HN 0.042 nan 8.380 nan 0.000 0.472 196 P HA 0.153 nan 4.420 nan 0.000 0.271 196 P C -2.461 174.816 177.300 -0.039 0.000 1.218 196 P CA -1.001 62.074 63.100 -0.042 0.000 0.780 196 P CB -0.125 31.552 31.700 -0.039 0.000 0.901 197 P HA 0.117 nan 4.420 nan 0.000 0.274 197 P C -0.236 177.041 177.300 -0.039 0.000 1.231 197 P CA -0.183 62.892 63.100 -0.041 0.000 0.790 197 P CB 0.540 32.210 31.700 -0.050 0.000 0.951 198 Q N 1.343 121.124 119.800 -0.032 0.000 2.392 198 Q HA 0.095 4.440 4.340 0.009 0.000 0.262 198 Q C -0.078 175.902 176.000 -0.033 0.000 1.003 198 Q CA 0.326 56.112 55.803 -0.028 0.000 0.888 198 Q CB 0.068 28.793 28.738 -0.022 0.000 1.260 198 Q HN 0.415 nan 8.270 nan 0.000 0.435 199 D N 1.560 121.942 120.400 -0.030 0.000 2.449 199 D HA 0.137 4.782 4.640 0.009 0.000 0.236 199 D C 0.473 176.757 176.300 -0.027 0.000 1.149 199 D CA 0.347 54.329 54.000 -0.030 0.000 0.878 199 D CB 0.370 41.157 40.800 -0.022 0.000 1.198 199 D HN 0.425 nan 8.370 nan 0.000 0.446 200 I N -2.833 117.720 120.570 -0.030 0.000 3.206 200 I HA 0.534 4.710 4.170 0.009 0.000 0.313 200 I C -0.551 175.555 176.117 -0.019 0.000 1.103 200 I CA -1.132 60.153 61.300 -0.024 0.000 0.985 200 I CB 1.790 39.773 38.000 -0.028 0.000 1.240 200 I HN -0.005 nan 8.210 nan 0.000 0.464 201 M N 2.914 122.505 119.600 -0.016 0.000 2.456 201 M HA 0.518 5.003 4.480 0.009 0.000 0.324 201 M C -1.160 175.133 176.300 -0.011 0.000 1.124 201 M CA -0.458 54.835 55.300 -0.012 0.000 0.959 201 M CB 2.171 34.765 32.600 -0.009 0.000 1.692 201 M HN 0.576 nan 8.290 nan 0.000 0.444 202 M N 1.850 121.445 119.600 -0.009 0.000 2.053 202 M HA 0.432 4.917 4.480 0.009 0.000 0.297 202 M C 0.578 176.875 176.300 -0.004 0.000 0.921 202 M CA -0.095 55.201 55.300 -0.007 0.000 0.918 202 M CB 1.703 34.298 32.600 -0.007 0.000 1.499 202 M HN 1.063 nan 8.290 nan 0.000 0.422 203 G N 2.983 111.780 108.800 -0.004 0.000 2.583 203 G HA2 -0.294 3.672 3.960 0.009 0.000 0.292 203 G HA3 -0.294 3.672 3.960 0.009 0.000 0.292 203 G C 0.056 174.954 174.900 -0.002 0.000 1.203 203 G CA 0.546 45.644 45.100 -0.003 0.000 0.987 203 G HN 0.688 nan 8.290 nan 0.000 0.554 204 D N 0.275 120.675 120.400 -0.001 0.000 2.328 204 D HA 0.349 4.994 4.640 0.009 0.000 0.221 204 D C 0.676 176.976 176.300 0.001 0.000 1.072 204 D CA -0.037 53.963 54.000 -0.000 0.000 0.850 204 D CB 0.218 41.018 40.800 0.000 0.000 0.922 204 D HN 0.321 nan 8.370 nan 0.000 0.516 205 L N 1.103 122.327 121.223 0.001 0.000 2.265 205 L HA 0.275 4.620 4.340 0.009 0.000 0.288 205 L C -0.397 176.473 176.870 -0.000 0.000 1.058 205 L CA -0.501 54.340 54.840 0.002 0.000 0.809 205 L CB 1.098 43.159 42.059 0.004 0.000 1.179 205 L HN -0.235 nan 8.230 nan 0.000 0.429 206 D N 4.257 124.658 120.400 0.001 0.000 2.264 206 D HA 0.405 5.051 4.640 0.009 0.000 0.250 206 D C -1.051 175.247 176.300 -0.003 0.000 1.113 206 D CA 0.119 54.118 54.000 -0.002 0.000 0.871 206 D CB 0.728 41.527 40.800 -0.001 0.000 1.167 206 D HN 0.490 nan 8.370 nan 0.000 0.447 207 L N 3.113 124.328 121.223 -0.013 0.000 2.349 207 L HA 0.475 4.820 4.340 0.009 0.000 0.278 207 L C 0.097 176.945 176.870 -0.037 0.000 0.996 207 L CA -0.599 54.227 54.840 -0.023 0.000 0.825 207 L CB 2.033 44.071 42.059 -0.035 0.000 1.243 207 L HN 0.341 nan 8.230 nan 0.000 0.412 208 T N 2.488 117.019 114.554 -0.038 0.000 2.906 208 T HA 0.640 4.996 4.350 0.009 0.000 0.295 208 T C -2.499 172.149 174.700 -0.086 0.000 1.075 208 T CA -1.322 60.751 62.100 -0.045 0.000 1.005 208 T CB 1.873 70.734 68.868 -0.012 0.000 1.136 208 T HN 0.287 nan 8.240 nan 0.000 0.498 209 P HA 0.221 nan 4.420 nan 0.000 0.270 209 P C 0.293 177.573 177.300 -0.033 0.000 1.223 209 P CA -0.282 62.723 63.100 -0.159 0.000 0.785 209 P CB 0.236 31.881 31.700 -0.091 0.000 0.923 210 F N -0.143 119.802 119.950 -0.008 0.000 2.234 210 F HA 0.077 4.603 4.527 -0.003 0.000 0.299 210 F C 1.869 177.663 175.800 -0.010 0.000 1.087 210 F CA 1.602 59.598 58.000 -0.008 0.000 1.340 210 F CB -1.045 37.952 39.000 -0.006 0.000 1.031 210 F HN 0.495 nan 8.300 nan 0.000 0.500 211 G N -2.016 106.887 108.800 0.170 0.000 3.507 211 G HA2 0.294 4.260 3.960 0.009 0.000 0.162 211 G HA3 0.294 4.260 3.960 0.009 0.000 0.162 211 G C -0.560 174.363 174.900 0.038 0.000 1.230 211 G CA -0.360 44.792 45.100 0.087 0.000 1.412 211 G HN -0.091 nan 8.290 nan 0.000 0.723 212 Q N -0.516 119.299 119.800 0.025 0.000 2.572 212 Q HA 0.576 4.921 4.340 0.009 0.000 0.284 212 Q C 0.691 176.689 176.000 -0.005 0.000 1.091 212 Q CA -0.107 55.694 55.803 -0.004 0.000 0.840 212 Q CB 1.310 30.036 28.738 -0.020 0.000 1.433 212 Q HN 1.768 nan 8.270 nan 0.000 0.471 213 G N -0.026 108.759 108.800 -0.025 0.000 2.179 213 G HA2 -0.326 3.639 3.960 0.009 0.000 0.260 213 G HA3 -0.326 3.639 3.960 0.009 0.000 0.260 213 G C 0.800 175.698 174.900 -0.003 0.000 0.977 213 G CA 0.859 45.946 45.100 -0.021 0.000 0.641 213 G HN 0.723 nan 8.290 nan 0.000 0.533 214 A N 0.439 123.248 122.820 -0.019 0.000 2.121 214 A HA 0.404 4.729 4.320 0.009 0.000 0.218 214 A C 2.648 180.218 177.584 -0.023 0.000 1.154 214 A CA 1.903 53.922 52.037 -0.030 0.000 0.679 214 A CB -0.727 18.231 19.000 -0.069 0.000 0.795 214 A HN 1.605 nan 8.150 nan 0.000 0.458 215 G N -0.280 108.507 108.800 -0.022 0.000 2.479 215 G HA2 0.004 3.969 3.960 0.009 0.000 0.220 215 G HA3 0.004 3.969 3.960 0.009 0.000 0.220 215 G C 1.276 176.185 174.900 0.016 0.000 1.115 215 G CA 1.031 46.119 45.100 -0.020 0.000 0.757 215 G HN 0.687 nan 8.290 nan 0.000 0.560 216 G N -0.191 108.649 108.800 0.067 0.000 2.920 216 G HA2 0.231 4.196 3.960 0.009 0.000 0.208 216 G HA3 0.231 4.196 3.960 0.009 0.000 0.208 216 G C 0.599 175.534 174.900 0.059 0.000 1.159 216 G CA -0.407 44.770 45.100 0.128 0.000 0.784 216 G HN 0.390 nan 8.290 nan 0.000 0.535 217 L N 1.078 122.316 121.223 0.025 0.000 2.678 217 L HA 0.359 4.704 4.340 0.009 0.000 0.285 217 L C 1.385 178.259 176.870 0.006 0.000 1.233 217 L CA 1.685 56.530 54.840 0.008 0.000 0.920 217 L CB 0.238 42.286 42.059 -0.017 0.000 1.176 217 L HN 0.402 nan 8.230 nan 0.000 0.495 218 G N 3.310 112.124 108.800 0.023 0.000 2.259 218 G HA2 -0.242 3.723 3.960 0.009 0.000 0.217 218 G HA3 -0.242 3.723 3.960 0.009 0.000 0.217 218 G C -0.114 174.862 174.900 0.126 0.000 1.001 218 G CA -0.027 45.105 45.100 0.054 0.000 0.627 218 G HN 0.804 nan 8.290 nan 0.000 0.501 219 L N 4.198 125.440 121.223 0.030 0.000 2.360 219 L HA 0.610 4.955 4.340 0.009 0.000 0.276 219 L C -1.124 175.707 176.870 -0.064 0.000 1.121 219 L CA -1.574 53.213 54.840 -0.089 0.000 0.845 219 L CB 0.188 42.132 42.059 -0.191 0.000 1.143 219 L HN 0.162 nan 8.230 nan 0.000 0.452 220 P HA 0.266 nan 4.420 nan 0.000 0.277 220 P C -0.021 177.211 177.300 -0.114 0.000 1.240 220 P CA -0.441 62.614 63.100 -0.075 0.000 0.798 220 P CB 1.284 32.944 31.700 -0.067 0.000 0.979 221 G N 0.709 109.440 108.800 -0.114 0.000 3.192 221 G HA2 0.088 4.053 3.960 0.009 0.000 0.239 221 G HA3 0.088 4.053 3.960 0.009 0.000 0.239 221 G C 0.115 174.801 174.900 -0.357 0.000 1.084 221 G CA -0.186 44.803 45.100 -0.186 0.000 0.784 221 G HN 0.652 nan 8.290 nan 0.000 0.540 222 D N -1.061 119.182 120.400 -0.262 0.000 2.398 222 D HA 0.315 4.960 4.640 0.009 0.000 0.247 222 D C 0.048 176.110 176.300 -0.396 0.000 1.227 222 D CA -0.738 53.096 54.000 -0.277 0.000 0.980 222 D CB 0.557 41.313 40.800 -0.072 0.000 1.106 222 D HN -0.053 nan 8.370 nan 0.000 0.493 223 F N -0.991 118.984 119.950 0.041 0.000 2.668 223 F HA 0.182 4.715 4.527 0.011 0.000 0.297 223 F C 0.870 176.698 175.800 0.047 0.000 1.124 223 F CA -0.535 57.491 58.000 0.043 0.000 1.353 223 F CB -0.440 38.585 39.000 0.041 0.000 0.992 223 F HN 0.309 nan 8.300 nan 0.000 0.524 224 T N -1.495 113.149 114.554 0.151 0.000 2.900 224 T HA 0.061 4.417 4.350 0.009 0.000 0.307 224 T C -1.383 173.409 174.700 0.154 0.000 1.065 224 T CA -1.410 60.769 62.100 0.130 0.000 1.105 224 T CB 1.159 70.080 68.868 0.088 0.000 0.979 224 T HN -0.087 nan 8.240 nan 0.000 0.544 225 P HA -0.141 nan 4.420 nan 0.000 0.216 225 P C 1.839 179.312 177.300 0.288 0.000 1.150 225 P CA 1.462 64.693 63.100 0.218 0.000 0.837 225 P CB -0.234 31.605 31.700 0.232 0.000 0.786 226 S N 0.054 115.935 115.700 0.302 0.000 2.383 226 S HA -0.044 4.431 4.470 0.009 0.000 0.227 226 S C 2.238 176.982 174.600 0.240 0.000 1.026 226 S CA 1.104 59.549 58.200 0.408 0.000 0.981 226 S CB -1.422 61.982 63.200 0.339 0.000 0.818 226 S HN 0.144 nan 8.310 nan 0.000 0.472 227 A N 2.545 125.438 122.820 0.122 0.000 1.898 227 A HA 0.035 4.360 4.320 0.009 0.000 0.216 227 A C 2.393 179.981 177.584 0.008 0.000 1.181 227 A CA 1.043 53.083 52.037 0.004 0.000 0.620 227 A CB -0.568 18.409 19.000 -0.038 0.000 0.819 227 A HN 0.505 nan 8.150 nan 0.000 0.442 228 R N -1.880 118.666 120.500 0.076 0.000 2.091 228 R HA -0.161 4.185 4.340 0.009 0.000 0.238 228 R C 1.991 178.323 176.300 0.053 0.000 1.136 228 R CA 1.671 57.818 56.100 0.078 0.000 0.959 228 R CB -0.591 29.791 30.300 0.137 0.000 0.856 228 R HN 0.566 nan 8.270 nan 0.000 0.437 229 F N 1.686 121.608 119.950 -0.047 0.000 2.095 229 F HA -0.182 4.350 4.527 0.008 0.000 0.298 229 F C 2.049 177.800 175.800 -0.082 0.000 1.104 229 F CA 1.452 59.391 58.000 -0.102 0.000 1.232 229 F CB -0.304 38.551 39.000 -0.242 0.000 0.987 229 F HN -0.102 nan 8.300 nan 0.000 0.475 230 L N -0.185 121.152 121.223 0.190 0.000 2.012 230 L HA -0.255 4.090 4.340 0.009 0.000 0.210 230 L C 2.715 179.523 176.870 -0.103 0.000 1.073 230 L CA 1.597 56.463 54.840 0.044 0.000 0.748 230 L CB -0.747 41.156 42.059 -0.261 0.000 0.891 230 L HN 0.050 nan 8.230 nan 0.000 0.431 231 R N -0.472 119.894 120.500 -0.224 0.000 2.073 231 R HA -0.124 4.221 4.340 0.009 0.000 0.234 231 R C 2.251 178.376 176.300 -0.292 0.000 1.134 231 R CA 1.382 57.231 56.100 -0.419 0.000 0.952 231 R CB -0.632 29.532 30.300 -0.227 0.000 0.850 231 R HN 0.217 nan 8.270 nan 0.000 0.433 232 V N 1.126 120.951 119.914 -0.149 0.000 2.343 232 V HA -0.231 3.895 4.120 0.009 0.000 0.247 232 V C 2.501 178.503 176.094 -0.154 0.000 1.051 232 V CA 1.940 64.174 62.300 -0.110 0.000 1.036 232 V CB -0.689 31.036 31.823 -0.163 0.000 0.654 232 V HN 0.394 nan 8.190 nan 0.000 0.451 233 A N -1.142 121.525 122.820 -0.254 0.000 1.877 233 A HA -0.217 4.108 4.320 0.009 0.000 0.216 233 A C 2.076 179.480 177.584 -0.300 0.000 1.186 233 A CA 1.849 53.713 52.037 -0.288 0.000 0.620 233 A CB -0.762 18.062 19.000 -0.292 0.000 0.822 233 A HN 0.553 nan 8.150 nan 0.000 0.443 234 Y N -1.742 118.450 120.300 -0.181 0.000 2.200 234 Y HA -0.216 4.341 4.550 0.012 0.000 0.290 234 Y C 2.303 178.348 175.900 0.242 0.000 1.137 234 Y CA 1.511 59.551 58.100 -0.100 0.000 1.163 234 Y CB -0.394 37.851 38.460 -0.358 0.000 0.988 234 Y HN 0.500 nan 8.280 nan 0.000 0.518 235 W N -0.019 121.387 121.300 0.175 0.000 2.518 235 W HA -0.082 4.581 4.660 0.006 0.000 0.273 235 W C 2.442 178.989 176.519 0.047 0.000 1.247 235 W CA 0.279 57.705 57.345 0.136 0.000 1.288 235 W CB -0.085 29.436 29.460 0.101 0.000 1.107 235 W HN -0.091 nan 8.180 nan 0.000 0.586 236 K N 1.974 122.483 120.400 0.180 0.000 2.063 236 K HA -0.254 4.071 4.320 0.009 0.000 0.208 236 K C 2.056 178.646 176.600 -0.017 0.000 1.048 236 K CA 1.663 57.977 56.287 0.044 0.000 0.928 236 K CB -0.265 32.207 32.500 -0.047 0.000 0.713 236 K HN 0.001 nan 8.250 nan 0.000 0.442 237 K N -0.600 119.734 120.400 -0.110 0.000 2.057 237 K HA -0.178 4.147 4.320 0.009 0.000 0.207 237 K C 1.505 177.927 176.600 -0.297 0.000 1.049 237 K CA 1.633 57.730 56.287 -0.316 0.000 0.931 237 K CB -0.075 32.054 32.500 -0.619 0.000 0.714 237 K HN 0.204 nan 8.250 nan 0.000 0.440 238 Y N 0.492 120.893 120.300 0.169 0.000 2.497 238 Y HA 0.148 4.705 4.550 0.010 0.000 0.265 238 Y C 0.626 176.568 175.900 0.070 0.000 1.111 238 Y CA 0.098 58.284 58.100 0.145 0.000 1.288 238 Y CB 0.187 38.784 38.460 0.229 0.000 1.082 238 Y HN -0.153 nan 8.280 nan 0.000 0.536 239 T N 2.224 116.888 114.554 0.183 0.000 2.916 239 T HA -0.002 4.353 4.350 0.009 0.000 0.303 239 T C 0.154 174.884 174.700 0.050 0.000 1.025 239 T CA -0.309 61.839 62.100 0.079 0.000 1.142 239 T CB 0.269 69.180 68.868 0.071 0.000 0.947 239 T HN 0.185 nan 8.240 nan 0.000 0.544 240 E N 1.932 122.146 120.200 0.023 0.000 2.502 240 E HA -0.029 4.326 4.350 0.009 0.000 0.261 240 E C 0.222 176.825 176.600 0.004 0.000 0.974 240 E CA 0.125 56.532 56.400 0.012 0.000 0.936 240 E CB 0.448 30.145 29.700 -0.005 0.000 0.926 240 E HN 0.306 nan 8.360 nan 0.000 0.459 241 K N 1.431 121.831 120.400 0.001 0.000 2.489 241 K HA 0.047 4.372 4.320 0.009 0.000 0.278 241 K C -0.696 175.895 176.600 -0.015 0.000 1.000 241 K CA 0.092 56.374 56.287 -0.008 0.000 1.012 241 K CB 0.537 33.033 32.500 -0.008 0.000 0.903 241 K HN 0.519 nan 8.250 nan 0.000 0.485 242 A N 4.009 126.815 122.820 -0.024 0.000 2.363 242 A HA 0.180 4.505 4.320 0.009 0.000 0.270 242 A C 0.127 177.692 177.584 -0.031 0.000 1.121 242 A CA -0.299 51.717 52.037 -0.036 0.000 0.800 242 A CB 0.495 19.461 19.000 -0.056 0.000 1.052 242 A HN 0.843 nan 8.150 nan 0.000 0.493 243 K N 0.742 121.123 120.400 -0.030 0.000 2.361 243 K HA 0.060 4.385 4.320 0.009 0.000 0.196 243 K C 0.085 176.670 176.600 -0.026 0.000 1.039 243 K CA 1.136 57.409 56.287 -0.024 0.000 1.001 243 K CB 0.071 32.559 32.500 -0.020 0.000 0.795 243 K HN 0.944 nan 8.250 nan 0.000 0.495 244 N N -2.592 116.086 118.700 -0.037 0.000 3.179 244 N HA -0.010 4.736 4.740 0.009 0.000 0.250 244 N C 0.119 175.594 175.510 -0.058 0.000 1.507 244 N CA -0.814 52.215 53.050 -0.036 0.000 0.883 244 N CB 0.513 38.983 38.487 -0.030 0.000 1.435 244 N HN -0.120 nan 8.380 nan 0.000 0.532 245 E N -0.603 119.567 120.200 -0.051 0.000 2.077 245 E HA -0.161 4.194 4.350 0.009 0.000 0.193 245 E C 0.674 177.177 176.600 -0.163 0.000 0.989 245 E CA 2.190 58.545 56.400 -0.074 0.000 0.800 245 E CB -0.247 29.447 29.700 -0.011 0.000 0.746 245 E HN 0.645 nan 8.360 nan 0.000 0.452 246 T N 0.910 115.381 114.554 -0.139 0.000 2.708 246 T HA -0.150 4.206 4.350 0.009 0.000 0.266 246 T C 1.559 176.133 174.700 -0.209 0.000 1.037 246 T CA 1.468 63.451 62.100 -0.194 0.000 1.146 246 T CB -0.241 68.559 68.868 -0.114 0.000 0.865 246 T HN 0.278 nan 8.240 nan 0.000 0.435 247 E N 0.465 120.582 120.200 -0.138 0.000 2.153 247 E HA -0.084 4.271 4.350 0.009 0.000 0.194 247 E C 2.536 179.046 176.600 -0.150 0.000 0.988 247 E CA 0.853 57.184 56.400 -0.115 0.000 0.811 247 E CB -0.364 29.295 29.700 -0.069 0.000 0.746 247 E HN 0.557 nan 8.360 nan 0.000 0.466 248 G N 1.089 109.786 108.800 -0.171 0.000 2.446 248 G HA2 -0.247 3.718 3.960 0.009 0.000 0.217 248 G HA3 -0.247 3.718 3.960 0.009 0.000 0.217 248 G C 1.751 176.455 174.900 -0.327 0.000 1.168 248 G CA 0.836 45.819 45.100 -0.194 0.000 0.771 248 G HN 0.123 nan 8.290 nan 0.000 0.551 249 V N 0.844 120.466 119.914 -0.486 0.000 2.261 249 V HA -0.183 3.942 4.120 0.009 0.000 0.246 249 V C 3.147 178.792 176.094 -0.748 0.000 1.047 249 V CA 2.374 64.189 62.300 -0.808 0.000 1.015 249 V CB -1.084 30.109 31.823 -1.050 0.000 0.642 249 V HN 0.384 nan 8.190 nan 0.000 0.446 250 T N 0.299 114.574 114.554 -0.466 0.000 2.665 250 T HA -0.257 4.098 4.350 0.009 0.000 0.268 250 T C 1.704 176.286 174.700 -0.198 0.000 1.035 250 T CA 2.289 64.204 62.100 -0.309 0.000 1.151 250 T CB -0.561 68.210 68.868 -0.162 0.000 0.862 250 T HN 0.609 nan 8.240 nan 0.000 0.438 251 N N 0.609 119.244 118.700 -0.109 0.000 2.106 251 N HA 0.007 4.752 4.740 0.009 0.000 0.188 251 N C 1.920 177.426 175.510 -0.007 0.000 1.029 251 N CA 0.830 53.888 53.050 0.013 0.000 0.848 251 N CB -0.306 38.173 38.487 -0.013 0.000 1.007 251 N HN 0.247 nan 8.380 nan 0.000 0.423 252 L N 0.268 121.417 121.223 -0.123 0.000 2.013 252 L HA -0.204 4.141 4.340 0.009 0.000 0.212 252 L C 1.946 178.885 176.870 0.115 0.000 1.073 252 L CA 1.198 55.993 54.840 -0.075 0.000 0.753 252 L CB -0.437 41.493 42.059 -0.216 0.000 0.890 252 L HN 0.184 nan 8.230 nan 0.000 0.432 253 F N -0.714 119.152 119.950 -0.139 0.000 2.325 253 F HA -0.133 4.399 4.527 0.008 0.000 0.299 253 F C 2.500 178.229 175.800 -0.120 0.000 1.090 253 F CA 0.972 58.878 58.000 -0.156 0.000 1.392 253 F CB -1.260 37.608 39.000 -0.220 0.000 1.053 253 F HN 0.181 nan 8.300 nan 0.000 0.521 254 H N -0.631 118.518 119.070 0.131 0.000 2.357 254 H HA -0.058 4.503 4.556 0.009 0.000 0.301 254 H C 2.351 177.725 175.328 0.077 0.000 1.082 254 H CA 1.396 57.483 56.048 0.065 0.000 1.342 254 H CB -0.043 29.727 29.762 0.013 0.000 1.389 254 H HN 0.115 nan 8.280 nan 0.000 0.511 255 I N 0.363 121.060 120.570 0.212 0.000 2.252 255 I HA -0.239 3.936 4.170 0.009 0.000 0.245 255 I C 1.622 177.851 176.117 0.187 0.000 1.102 255 I CA 1.073 62.495 61.300 0.202 0.000 1.385 255 I CB -0.054 38.040 38.000 0.156 0.000 1.064 255 I HN 0.241 nan 8.210 nan 0.000 0.414 256 L N 0.342 121.651 121.223 0.142 0.000 2.478 256 L HA -0.080 4.265 4.340 0.009 0.000 0.223 256 L C 2.615 179.545 176.870 0.101 0.000 1.140 256 L CA 0.747 55.646 54.840 0.099 0.000 0.842 256 L CB -0.489 41.602 42.059 0.052 0.000 0.953 256 L HN 0.340 nan 8.230 nan 0.000 0.452 257 S N -0.773 114.999 115.700 0.121 0.000 2.419 257 S HA -0.175 4.300 4.470 0.009 0.000 0.233 257 S C 2.118 176.818 174.600 0.166 0.000 1.016 257 S CA 1.133 59.400 58.200 0.111 0.000 0.974 257 S CB -0.441 62.828 63.200 0.117 0.000 0.786 257 S HN 0.534 nan 8.310 nan 0.000 0.492 258 S N 1.252 117.078 115.700 0.210 0.000 2.515 258 S HA 0.043 4.518 4.470 0.009 0.000 0.231 258 S C 1.278 176.033 174.600 0.259 0.000 0.987 258 S CA 0.434 58.784 58.200 0.249 0.000 0.936 258 S CB -0.501 62.923 63.200 0.373 0.000 0.766 258 S HN 1.078 nan 8.310 nan 0.000 0.528 259 V N -0.936 119.133 119.914 0.257 0.000 3.070 259 V HA 0.469 4.594 4.120 0.009 0.000 0.345 259 V C -0.197 176.057 176.094 0.267 0.000 1.403 259 V CA -0.784 61.725 62.300 0.348 0.000 1.155 259 V CB -1.303 30.648 31.823 0.212 0.000 1.140 259 V HN 0.309 nan 8.190 nan 0.000 0.505 260 N N 1.478 120.300 118.700 0.203 0.000 2.444 260 N HA 0.477 5.222 4.740 0.009 0.000 0.271 260 N C -0.644 174.827 175.510 -0.064 0.000 1.069 260 N CA -0.313 52.764 53.050 0.045 0.000 0.965 260 N CB 0.834 39.338 38.487 0.028 0.000 1.092 260 N HN 0.509 nan 8.380 nan 0.000 0.476 261 I N 5.069 125.507 120.570 -0.220 0.000 2.328 261 I HA 0.324 4.499 4.170 0.009 0.000 0.287 261 I C -2.049 174.019 176.117 -0.080 0.000 1.012 261 I CA -2.257 58.737 61.300 -0.510 0.000 1.195 261 I CB 1.577 39.215 38.000 -0.602 0.000 1.350 261 I HN 0.424 nan 8.210 nan 0.000 0.464 262 P HA 0.058 nan 4.420 nan 0.000 0.269 262 P C -0.771 176.594 177.300 0.108 0.000 1.209 262 P CA -0.360 62.848 63.100 0.181 0.000 0.776 262 P CB 0.481 32.243 31.700 0.104 0.000 0.876 263 K N 1.773 122.213 120.400 0.066 0.000 2.447 263 K HA 0.275 4.601 4.320 0.009 0.000 0.281 263 K C 1.283 177.835 176.600 -0.079 0.000 1.031 263 K CA 1.181 57.354 56.287 -0.190 0.000 1.019 263 K CB -0.471 31.729 32.500 -0.500 0.000 0.918 263 K HN 0.817 nan 8.250 nan 0.000 0.476 264 G N 1.146 109.904 108.800 -0.070 0.000 2.259 264 G HA2 -0.251 3.714 3.960 0.009 0.000 0.217 264 G HA3 -0.251 3.714 3.960 0.009 0.000 0.217 264 G C 0.801 175.698 174.900 -0.005 0.000 1.001 264 G CA 0.025 45.103 45.100 -0.037 0.000 0.627 264 G HN 0.422 nan 8.290 nan 0.000 0.501 265 V N 0.359 120.274 119.914 0.002 0.000 2.719 265 V HA 0.233 4.358 4.120 0.009 0.000 0.252 265 V C 1.146 177.268 176.094 0.046 0.000 1.065 265 V CA 1.717 64.042 62.300 0.041 0.000 1.086 265 V CB 0.685 32.542 31.823 0.057 0.000 0.700 265 V HN 0.314 nan 8.190 nan 0.000 0.467 266 V N 1.442 121.353 119.914 -0.007 0.000 2.483 266 V HA 0.456 4.581 4.120 0.009 0.000 0.297 266 V C -0.570 175.517 176.094 -0.012 0.000 1.027 266 V CA -0.474 61.831 62.300 0.009 0.000 0.855 266 V CB 1.907 33.721 31.823 -0.015 0.000 0.995 266 V HN 0.144 nan 8.190 nan 0.000 0.424 267 L N 4.144 125.363 121.223 -0.005 0.000 2.334 267 L HA 0.639 4.984 4.340 0.009 0.000 0.276 267 L C 0.834 177.686 176.870 -0.030 0.000 1.014 267 L CA -0.515 54.312 54.840 -0.022 0.000 0.815 267 L CB 2.390 44.439 42.059 -0.016 0.000 1.268 267 L HN 0.782 nan 8.230 nan 0.000 0.428 268 T N -2.109 112.415 114.554 -0.051 0.000 2.732 268 T HA 0.041 4.396 4.350 0.009 0.000 0.287 268 T C 1.013 175.689 174.700 -0.040 0.000 0.993 268 T CA -0.277 61.789 62.100 -0.057 0.000 0.966 268 T CB 0.434 69.249 68.868 -0.088 0.000 1.047 268 T HN 0.718 nan 8.240 nan 0.000 0.527 269 N N -0.328 118.349 118.700 -0.039 0.000 2.550 269 N HA -0.074 4.671 4.740 0.009 0.000 0.186 269 N C 0.995 176.486 175.510 -0.031 0.000 1.110 269 N CA 0.694 53.725 53.050 -0.031 0.000 0.912 269 N CB -0.447 38.021 38.487 -0.031 0.000 0.968 269 N HN 0.841 nan 8.380 nan 0.000 0.448 270 E N -0.924 119.254 120.200 -0.037 0.000 2.474 270 E HA 0.196 4.551 4.350 0.009 0.000 0.195 270 E C 0.435 177.018 176.600 -0.029 0.000 1.039 270 E CA 0.132 56.513 56.400 -0.032 0.000 0.881 270 E CB 0.068 29.747 29.700 -0.035 0.000 0.970 270 E HN 0.481 nan 8.360 nan 0.000 0.486 271 G N 2.459 111.240 108.800 -0.031 0.000 2.136 271 G HA2 -0.299 3.667 3.960 0.009 0.000 0.242 271 G HA3 -0.299 3.667 3.960 0.009 0.000 0.242 271 G C 0.021 174.901 174.900 -0.033 0.000 0.989 271 G CA 0.029 45.112 45.100 -0.028 0.000 0.682 271 G HN 0.130 nan 8.290 nan 0.000 0.522 272 K N 0.793 121.166 120.400 -0.045 0.000 2.218 272 K HA 0.478 4.803 4.320 0.009 0.000 0.276 272 K C 0.658 177.227 176.600 -0.052 0.000 1.022 272 K CA 0.320 56.576 56.287 -0.052 0.000 0.946 272 K CB 1.100 33.554 32.500 -0.077 0.000 1.000 272 K HN 0.212 nan 8.250 nan 0.000 0.468 273 T N 0.653 115.189 114.554 -0.030 0.000 2.780 273 T HA 0.075 4.430 4.350 0.009 0.000 0.294 273 T C -0.660 174.070 174.700 0.051 0.000 0.949 273 T CA -0.775 61.319 62.100 -0.009 0.000 1.074 273 T CB 0.704 69.546 68.868 -0.043 0.000 0.910 273 T HN 0.493 nan 8.240 nan 0.000 0.501 274 D N 4.196 124.596 120.400 -0.000 0.000 2.349 274 D HA 0.426 5.071 4.640 0.009 0.000 0.232 274 D C -0.893 175.404 176.300 -0.004 0.000 1.071 274 D CA -0.462 53.499 54.000 -0.066 0.000 0.832 274 D CB 0.338 41.055 40.800 -0.138 0.000 1.086 274 D HN 0.660 nan 8.370 nan 0.000 0.504 275 Y N -0.549 119.655 120.300 -0.160 0.000 2.615 275 Y HA 0.566 5.121 4.550 0.008 0.000 0.341 275 Y C -0.707 175.134 175.900 -0.098 0.000 1.089 275 Y CA -1.286 56.718 58.100 -0.160 0.000 1.049 275 Y CB 0.737 39.056 38.460 -0.235 0.000 1.296 275 Y HN 0.043 nan 8.280 nan 0.000 0.470 276 T N 3.496 118.054 114.554 0.008 0.000 2.855 276 T HA 0.254 4.609 4.350 0.009 0.000 0.290 276 T C 1.351 176.078 174.700 0.045 0.000 0.941 276 T CA 0.029 62.097 62.100 -0.053 0.000 1.030 276 T CB -0.385 68.478 68.868 -0.008 0.000 0.935 276 T HN 0.682 nan 8.240 nan 0.000 0.564 277 I N 2.250 122.676 120.570 -0.239 0.000 2.252 277 I HA -0.023 4.152 4.170 0.009 0.000 0.245 277 I C 0.646 176.820 176.117 0.096 0.000 1.102 277 I CA 1.112 62.381 61.300 -0.052 0.000 1.385 277 I CB 0.003 37.957 38.000 -0.077 0.000 1.064 277 I HN 0.695 nan 8.210 nan 0.000 0.414 278 Y N -1.959 118.302 120.300 -0.065 0.000 2.689 278 Y HA 0.594 5.150 4.550 0.009 0.000 0.333 278 Y C -1.095 174.738 175.900 -0.111 0.000 1.208 278 Y CA -1.456 56.569 58.100 -0.126 0.000 1.055 278 Y CB 0.883 39.229 38.460 -0.190 0.000 1.304 278 Y HN -0.357 nan 8.280 nan 0.000 0.455 279 T N 2.307 116.883 114.554 0.037 0.000 2.879 279 T HA 0.650 5.005 4.350 0.009 0.000 0.290 279 T C -1.028 173.684 174.700 0.019 0.000 0.993 279 T CA -0.708 61.287 62.100 -0.175 0.000 0.975 279 T CB 1.201 69.719 68.868 -0.584 0.000 0.981 279 T HN 0.924 nan 8.240 nan 0.000 0.439 280 S N 1.393 117.231 115.700 0.230 0.000 2.599 280 S HA 0.968 5.443 4.470 0.009 0.000 0.294 280 S C -0.780 174.007 174.600 0.312 0.000 1.094 280 S CA -0.987 57.398 58.200 0.309 0.000 0.931 280 S CB 2.114 65.498 63.200 0.306 0.000 1.093 280 S HN 1.082 nan 8.310 nan 0.000 0.488 281 A N 2.149 125.070 122.820 0.168 0.000 2.556 281 A HA 0.922 5.248 4.320 0.009 0.000 0.294 281 A C -0.702 176.916 177.584 0.057 0.000 1.091 281 A CA -1.047 51.011 52.037 0.034 0.000 0.704 281 A CB 1.689 20.537 19.000 -0.254 0.000 1.300 281 A HN 1.421 nan 8.150 nan 0.000 0.406 282 M N -0.052 119.651 119.600 0.171 0.000 2.520 282 M HA 0.663 5.149 4.480 0.009 0.000 0.280 282 M C -1.506 174.946 176.300 0.252 0.000 1.232 282 M CA -0.485 54.982 55.300 0.279 0.000 0.892 282 M CB 1.394 34.227 32.600 0.389 0.000 1.728 282 M HN 0.911 nan 8.290 nan 0.000 0.475 283 C N 1.691 121.137 119.300 0.243 0.000 2.369 283 C HA 0.830 5.295 4.460 0.009 0.000 0.322 283 C C 1.437 176.509 174.990 0.135 0.000 1.258 283 C CA 0.442 59.563 59.018 0.173 0.000 1.487 283 C CB 1.088 28.939 27.740 0.184 0.000 2.165 283 C HN 1.087 nan 8.230 nan 0.000 0.483 284 A N 3.422 126.304 122.820 0.105 0.000 1.898 284 A HA -0.097 4.228 4.320 0.009 0.000 0.216 284 A C 1.905 179.521 177.584 0.053 0.000 1.181 284 A CA 1.641 53.723 52.037 0.075 0.000 0.620 284 A CB -0.350 18.683 19.000 0.055 0.000 0.819 284 A HN 0.911 nan 8.150 nan 0.000 0.442 285 Q N 0.205 120.035 119.800 0.050 0.000 2.083 285 Q HA -0.074 4.271 4.340 0.009 0.000 0.198 285 Q C 2.441 178.464 176.000 0.039 0.000 0.969 285 Q CA 2.052 57.876 55.803 0.035 0.000 0.838 285 Q CB -0.355 28.401 28.738 0.029 0.000 0.900 285 Q HN 0.805 nan 8.270 nan 0.000 0.436 286 S N -0.565 115.168 115.700 0.055 0.000 2.458 286 S HA 0.047 4.522 4.470 0.009 0.000 0.223 286 S C 0.391 175.018 174.600 0.045 0.000 1.019 286 S CA 0.371 58.601 58.200 0.050 0.000 0.937 286 S CB 0.095 63.335 63.200 0.068 0.000 0.788 286 S HN 0.237 nan 8.310 nan 0.000 0.511 287 K N 0.943 121.381 120.400 0.063 0.000 3.129 287 K HA -0.096 4.230 4.320 0.009 0.000 0.273 287 K C -1.099 175.530 176.600 0.048 0.000 1.123 287 K CA 0.704 57.033 56.287 0.070 0.000 0.800 287 K CB -2.272 30.260 32.500 0.053 0.000 1.238 287 K HN 0.415 nan 8.250 nan 0.000 0.492 288 N N 0.535 119.249 118.700 0.024 0.000 2.498 288 N HA 0.290 5.035 4.740 0.009 0.000 0.287 288 N C -0.964 174.474 175.510 -0.120 0.000 1.097 288 N CA -0.259 52.705 53.050 -0.144 0.000 0.973 288 N CB 0.670 38.984 38.487 -0.288 0.000 1.153 288 N HN 0.174 nan 8.380 nan 0.000 0.472 289 Y N 1.788 121.886 120.300 -0.336 0.000 2.364 289 Y HA 0.416 4.971 4.550 0.009 0.000 0.340 289 Y C -1.350 174.420 175.900 -0.216 0.000 0.975 289 Y CA -0.720 57.311 58.100 -0.114 0.000 1.089 289 Y CB 0.720 39.182 38.460 0.005 0.000 1.192 289 Y HN 0.435 nan 8.280 nan 0.000 0.454 290 Y N 6.415 126.552 120.300 -0.271 0.000 2.499 290 Y HA 0.614 5.170 4.550 0.009 0.000 0.347 290 Y C -0.973 174.948 175.900 0.035 0.000 0.987 290 Y CA -1.164 56.899 58.100 -0.062 0.000 1.044 290 Y CB 1.716 40.122 38.460 -0.090 0.000 1.245 290 Y HN 0.510 nan 8.280 nan 0.000 0.461 291 F N -0.028 120.005 119.950 0.138 0.000 2.654 291 F HA 0.827 5.359 4.527 0.008 0.000 0.308 291 F C -1.714 174.096 175.800 0.017 0.000 1.108 291 F CA -1.585 56.462 58.000 0.078 0.000 0.957 291 F CB 1.615 40.629 39.000 0.022 0.000 1.309 291 F HN 0.422 nan 8.300 nan 0.000 0.446 292 K N 2.472 122.822 120.400 -0.085 0.000 2.395 292 K HA 0.902 5.227 4.320 0.009 0.000 0.245 292 K C -1.890 174.654 176.600 -0.094 0.000 1.017 292 K CA -1.023 55.142 56.287 -0.204 0.000 0.852 292 K CB 2.888 35.235 32.500 -0.255 0.000 1.311 292 K HN 0.813 nan 8.250 nan 0.000 0.452 293 L N 0.521 121.670 121.223 -0.124 0.000 2.309 293 L HA 0.358 4.703 4.340 0.009 0.000 0.261 293 L C 0.774 177.626 176.870 -0.031 0.000 1.021 293 L CA -1.118 53.657 54.840 -0.108 0.000 0.823 293 L CB 1.097 43.046 42.059 -0.183 0.000 1.366 293 L HN 0.712 nan 8.230 nan 0.000 0.423 294 Y N 0.730 121.010 120.300 -0.033 0.000 2.139 294 Y HA -0.297 4.258 4.550 0.008 0.000 0.282 294 Y C 1.676 177.580 175.900 0.007 0.000 1.179 294 Y CA 2.148 60.267 58.100 0.031 0.000 1.161 294 Y CB 0.191 38.754 38.460 0.172 0.000 0.970 294 Y HN 0.594 nan 8.280 nan 0.000 0.511 295 D N -0.629 119.871 120.400 0.167 0.000 2.339 295 D HA 0.019 4.665 4.640 0.009 0.000 0.217 295 D C -0.328 175.978 176.300 0.011 0.000 1.050 295 D CA 0.397 54.460 54.000 0.104 0.000 0.856 295 D CB -0.079 40.823 40.800 0.170 0.000 0.922 295 D HN 0.196 nan 8.370 nan 0.000 0.518 296 N N -0.114 118.566 118.700 -0.034 0.000 2.549 296 N HA 0.000 4.745 4.740 0.009 0.000 0.290 296 N C -0.055 175.391 175.510 -0.105 0.000 1.122 296 N CA -0.204 52.812 53.050 -0.056 0.000 0.885 296 N CB 1.772 40.240 38.487 -0.033 0.000 1.455 296 N HN -0.364 nan 8.380 nan 0.000 0.521 297 S N 2.224 117.861 115.700 -0.104 0.000 2.522 297 S HA 0.119 4.595 4.470 0.009 0.000 0.227 297 S C 0.700 175.238 174.600 -0.103 0.000 0.986 297 S CA 0.210 58.340 58.200 -0.116 0.000 0.929 297 S CB -0.009 63.133 63.200 -0.096 0.000 0.769 297 S HN 0.517 nan 8.310 nan 0.000 0.529 298 R N 1.598 122.039 120.500 -0.099 0.000 2.347 298 R HA 0.273 4.619 4.340 0.009 0.000 0.304 298 R C -0.668 175.546 176.300 -0.144 0.000 1.072 298 R CA -0.228 55.816 56.100 -0.093 0.000 0.980 298 R CB 0.265 30.519 30.300 -0.077 0.000 0.986 298 R HN 0.340 nan 8.270 nan 0.000 0.448 299 I N 3.087 123.597 120.570 -0.099 0.000 2.533 299 I HA 0.006 4.181 4.170 0.009 0.000 0.284 299 I C 0.378 176.384 176.117 -0.184 0.000 1.109 299 I CA 0.456 61.695 61.300 -0.102 0.000 1.412 299 I CB 1.376 39.411 38.000 0.059 0.000 1.396 299 I HN 0.545 nan 8.210 nan 0.000 0.543 300 S N 4.441 119.883 115.700 -0.430 0.000 2.651 300 S HA 0.823 5.298 4.470 0.009 0.000 0.291 300 S C -0.285 174.185 174.600 -0.218 0.000 1.141 300 S CA -0.648 57.316 58.200 -0.395 0.000 1.027 300 S CB 1.868 64.676 63.200 -0.653 0.000 1.043 300 S HN 0.734 nan 8.310 nan 0.000 0.530 301 A N 1.664 124.406 122.820 -0.130 0.000 2.422 301 A HA 0.758 5.083 4.320 0.009 0.000 0.302 301 A C -1.344 176.113 177.584 -0.211 0.000 1.041 301 A CA -0.566 51.355 52.037 -0.193 0.000 0.708 301 A CB 1.214 20.046 19.000 -0.280 0.000 1.257 301 A HN 0.577 nan 8.150 nan 0.000 0.414 302 V N 1.543 121.321 119.914 -0.227 0.000 2.487 302 V HA 0.605 4.730 4.120 0.009 0.000 0.298 302 V C 0.362 176.323 176.094 -0.222 0.000 1.028 302 V CA -0.491 61.614 62.300 -0.325 0.000 0.860 302 V CB 1.850 33.384 31.823 -0.482 0.000 0.991 302 V HN 0.965 nan 8.190 nan 0.000 0.427 303 S N 4.080 119.671 115.700 -0.181 0.000 2.438 303 S HA 0.329 4.804 4.470 0.009 0.000 0.293 303 S C 0.725 175.297 174.600 -0.047 0.000 1.141 303 S CA -0.563 57.577 58.200 -0.099 0.000 1.080 303 S CB 0.998 64.157 63.200 -0.069 0.000 0.978 303 S HN 0.664 nan 8.310 nan 0.000 0.479 304 L N 6.009 127.222 121.223 -0.017 0.000 2.017 304 L HA -0.006 4.340 4.340 0.009 0.000 0.208 304 L C 1.998 178.877 176.870 0.016 0.000 1.073 304 L CA 2.009 56.855 54.840 0.009 0.000 0.745 304 L CB -0.543 41.534 42.059 0.030 0.000 0.894 304 L HN 0.705 nan 8.230 nan 0.000 0.432 305 M N -0.602 119.007 119.600 0.015 0.000 2.460 305 M HA 0.015 4.500 4.480 0.009 0.000 0.263 305 M C 2.254 178.565 176.300 0.018 0.000 1.071 305 M CA 1.180 56.492 55.300 0.019 0.000 1.096 305 M CB -1.910 30.701 32.600 0.018 0.000 1.408 305 M HN 0.425 nan 8.290 nan 0.000 0.463 306 A N -0.187 122.642 122.820 0.015 0.000 2.121 306 A HA -0.055 4.270 4.320 0.009 0.000 0.218 306 A C 1.185 178.790 177.584 0.034 0.000 1.154 306 A CA 0.952 53.002 52.037 0.022 0.000 0.679 306 A CB -0.161 18.850 19.000 0.018 0.000 0.795 306 A HN 0.352 nan 8.150 nan 0.000 0.458 307 E N -0.120 120.102 120.200 0.038 0.000 2.254 307 E HA 0.162 4.517 4.350 0.009 0.000 0.261 307 E C -0.744 175.869 176.600 0.023 0.000 1.051 307 E CA -0.862 55.562 56.400 0.040 0.000 0.902 307 E CB 0.291 30.023 29.700 0.054 0.000 1.168 307 E HN 0.245 nan 8.360 nan 0.000 0.423 308 N N 1.455 120.164 118.700 0.015 0.000 2.415 308 N HA 0.031 4.776 4.740 0.009 0.000 0.250 308 N C 0.452 175.964 175.510 0.004 0.000 1.127 308 N CA 0.099 53.154 53.050 0.010 0.000 0.945 308 N CB -0.014 38.476 38.487 0.005 0.000 1.196 308 N HN 0.386 nan 8.380 nan 0.000 0.499 309 L N 1.937 123.166 121.223 0.010 0.000 2.622 309 L HA 0.035 4.381 4.340 0.009 0.000 0.233 309 L C 0.677 177.553 176.870 0.010 0.000 1.156 309 L CA 0.394 55.239 54.840 0.008 0.000 0.866 309 L CB -0.202 41.873 42.059 0.027 0.000 0.980 309 L HN 0.491 nan 8.230 nan 0.000 0.448 310 N N -0.608 118.099 118.700 0.011 0.000 2.251 310 N HA 0.067 4.812 4.740 0.009 0.000 0.217 310 N C 0.245 175.761 175.510 0.010 0.000 1.124 310 N CA -0.011 53.047 53.050 0.012 0.000 0.843 310 N CB 0.485 38.978 38.487 0.011 0.000 1.024 310 N HN 0.088 nan 8.380 nan 0.000 0.501 311 S N 1.198 116.901 115.700 0.004 0.000 2.558 311 S HA -0.107 4.369 4.470 0.009 0.000 0.287 311 S C 1.688 176.305 174.600 0.027 0.000 1.321 311 S CA -0.126 58.077 58.200 0.004 0.000 1.048 311 S CB 1.180 64.372 63.200 -0.013 0.000 0.844 311 S HN 0.466 nan 8.310 nan 0.000 0.512 312 Q N 1.418 121.233 119.800 0.025 0.000 2.123 312 Q HA -0.064 4.282 4.340 0.009 0.000 0.199 312 Q C -0.409 175.658 176.000 0.111 0.000 0.966 312 Q CA 1.293 57.120 55.803 0.040 0.000 0.845 312 Q CB 0.172 28.913 28.738 0.006 0.000 0.907 312 Q HN 0.640 nan 8.270 nan 0.000 0.439 313 D N 0.204 120.652 120.400 0.080 0.000 2.272 313 D HA 0.298 4.943 4.640 0.009 0.000 0.247 313 D C -0.368 175.925 176.300 -0.013 0.000 0.990 313 D CA -0.596 53.466 54.000 0.104 0.000 0.931 313 D CB 1.119 41.931 40.800 0.021 0.000 1.195 313 D HN 0.193 nan 8.370 nan 0.000 0.477 314 L N 0.707 121.854 121.223 -0.126 0.000 2.514 314 L HA 0.093 4.438 4.340 0.009 0.000 0.280 314 L C 0.380 177.125 176.870 -0.209 0.000 1.223 314 L CA 0.288 54.949 54.840 -0.298 0.000 0.864 314 L CB -0.031 41.813 42.059 -0.358 0.000 1.118 314 L HN 0.153 nan 8.230 nan 0.000 0.494 315 I N 2.046 122.482 120.570 -0.223 0.000 2.339 315 I HA 0.302 4.477 4.170 0.009 0.000 0.290 315 I C 0.243 176.166 176.117 -0.322 0.000 0.994 315 I CA -0.224 60.925 61.300 -0.253 0.000 1.191 315 I CB 1.628 39.531 38.000 -0.163 0.000 1.343 315 I HN 0.652 nan 8.210 nan 0.000 0.458 316 T N 2.207 116.480 114.554 -0.468 0.000 2.908 316 T HA 0.713 5.069 4.350 0.009 0.000 0.290 316 T C -0.773 173.521 174.700 -0.677 0.000 1.034 316 T CA -0.694 61.169 62.100 -0.395 0.000 1.010 316 T CB 1.627 70.347 68.868 -0.246 0.000 1.068 316 T HN 0.156 nan 8.240 nan 0.000 0.481 317 F N 0.791 120.710 119.950 -0.051 0.000 2.507 317 F HA 0.469 5.001 4.527 0.009 0.000 0.328 317 F C 0.396 176.224 175.800 0.045 0.000 1.136 317 F CA -1.028 56.989 58.000 0.029 0.000 0.930 317 F CB 1.871 40.927 39.000 0.093 0.000 1.166 317 F HN 0.473 nan 8.300 nan 0.000 0.436 318 E N 1.602 121.923 120.200 0.202 0.000 2.313 318 E HA 0.089 4.444 4.350 0.009 0.000 0.272 318 E C -0.729 176.106 176.600 0.391 0.000 1.038 318 E CA -0.533 55.964 56.400 0.161 0.000 0.863 318 E CB 0.859 30.611 29.700 0.087 0.000 1.060 318 E HN 0.414 nan 8.360 nan 0.000 0.402 319 W N 1.334 122.710 121.300 0.127 0.000 2.193 319 W HA 0.030 4.695 4.660 0.009 0.000 0.338 319 W C 0.623 177.257 176.519 0.193 0.000 1.310 319 W CA -0.043 57.432 57.345 0.217 0.000 1.243 319 W CB 0.027 29.583 29.460 0.161 0.000 1.165 319 W HN 0.275 nan 8.180 nan 0.000 0.566 320 D N 2.380 123.027 120.400 0.412 0.000 2.460 320 D HA 0.227 4.872 4.640 0.009 0.000 0.232 320 D C 0.605 177.027 176.300 0.204 0.000 1.079 320 D CA -0.404 53.744 54.000 0.247 0.000 0.864 320 D CB 0.506 41.408 40.800 0.170 0.000 1.048 320 D HN 0.297 nan 8.370 nan 0.000 0.523 321 R N 2.374 123.004 120.500 0.215 0.000 2.335 321 R HA 0.083 4.428 4.340 0.009 0.000 0.223 321 R C 0.620 176.992 176.300 0.121 0.000 0.940 321 R CA 0.050 56.260 56.100 0.183 0.000 1.086 321 R CB 0.324 30.762 30.300 0.230 0.000 1.073 321 R HN 0.146 nan 8.270 nan 0.000 0.504 322 K N 1.538 121.996 120.400 0.097 0.000 2.258 322 K HA 0.022 4.348 4.320 0.009 0.000 0.284 322 K C -0.341 176.284 176.600 0.041 0.000 1.051 322 K CA -0.461 55.865 56.287 0.066 0.000 0.923 322 K CB 0.917 33.453 32.500 0.060 0.000 1.046 322 K HN -0.247 nan 8.250 nan 0.000 0.474 323 Q N 2.954 122.771 119.800 0.027 0.000 2.264 323 Q HA -0.122 4.223 4.340 0.009 0.000 0.296 323 Q C -0.900 175.100 176.000 0.000 0.000 1.103 323 Q CA 0.826 56.630 55.803 0.002 0.000 0.967 323 Q CB 0.334 29.069 28.738 -0.005 0.000 1.090 323 Q HN 0.389 nan 8.270 nan 0.000 0.379 324 D N 5.024 125.418 120.400 -0.011 0.000 2.522 324 D HA 0.177 4.822 4.640 0.009 0.000 0.218 324 D C -0.758 175.534 176.300 -0.012 0.000 1.149 324 D CA -0.197 53.798 54.000 -0.008 0.000 0.981 324 D CB -0.292 40.499 40.800 -0.016 0.000 1.041 324 D HN 0.550 nan 8.370 nan 0.000 0.518 325 I N 2.521 123.087 120.570 -0.006 0.000 2.342 325 I HA 0.138 4.313 4.170 0.009 0.000 0.291 325 I C 0.893 177.008 176.117 -0.005 0.000 1.010 325 I CA -0.662 60.633 61.300 -0.008 0.000 1.308 325 I CB 1.141 39.138 38.000 -0.005 0.000 1.400 325 I HN -0.023 nan 8.210 nan 0.000 0.488 326 K N 6.761 127.157 120.400 -0.007 0.000 2.316 326 K HA 0.189 4.514 4.320 0.009 0.000 0.289 326 K C -0.446 176.152 176.600 -0.003 0.000 1.070 326 K CA -0.398 55.886 56.287 -0.004 0.000 0.928 326 K CB 0.493 32.990 32.500 -0.006 0.000 1.039 326 K HN 0.521 nan 8.250 nan 0.000 0.480 327 Q N 4.316 124.116 119.800 -0.000 0.000 2.296 327 Q HA 0.080 4.426 4.340 0.009 0.000 0.263 327 Q C 0.585 176.585 176.000 0.000 0.000 1.026 327 Q CA -0.052 55.752 55.803 0.000 0.000 0.912 327 Q CB 0.860 29.599 28.738 0.002 0.000 1.198 327 Q HN 0.639 nan 8.270 nan 0.000 0.407 328 L N 2.307 123.530 121.223 -0.001 0.000 2.599 328 L HA 0.052 4.397 4.340 0.009 0.000 0.230 328 L C 0.069 176.938 176.870 -0.000 0.000 1.141 328 L CA 0.096 54.936 54.840 -0.001 0.000 0.877 328 L CB -0.557 41.501 42.059 -0.002 0.000 1.009 328 L HN 0.714 nan 8.230 nan 0.000 0.447 329 N N -2.639 116.061 118.700 0.000 0.000 3.355 329 N HA 0.008 4.753 4.740 0.009 0.000 0.238 329 N C -0.860 174.651 175.510 0.002 0.000 1.466 329 N CA -0.790 52.261 53.050 0.001 0.000 0.882 329 N CB 0.767 39.254 38.487 0.000 0.000 1.406 329 N HN -0.103 nan 8.380 nan 0.000 0.500 330 Q N 0.000 119.801 119.800 0.002 0.000 2.315 330 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 330 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 330 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 330 Q HN 0.000 nan 8.270 nan 0.000 0.481