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 3kc0_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHS 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.315 176.300 0.025 0.000 2.045 9 D CA 0.000 54.012 54.000 0.020 0.000 0.868 9 D CB 0.000 40.815 40.800 0.024 0.000 0.688 10 V N 2.940 122.870 119.914 0.026 0.000 2.901 10 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 10 V C -0.179 175.948 176.094 0.055 0.000 1.084 10 V CA 0.528 62.848 62.300 0.033 0.000 1.184 10 V CB 1.082 32.924 31.823 0.031 0.000 0.941 10 V HN 0.645 nan 8.190 nan 0.000 0.493 11 N N 2.273 121.015 118.700 0.071 0.000 2.264 11 N HA 0.599 5.339 4.740 -0.000 0.000 0.288 11 N C -0.804 174.809 175.510 0.172 0.000 1.094 11 N CA 0.052 53.176 53.050 0.122 0.000 0.817 11 N CB 2.439 41.007 38.487 0.136 0.000 1.604 11 N HN 0.933 nan 8.380 nan 0.000 0.473 12 T N -0.237 114.444 114.554 0.210 0.000 2.940 12 T HA 0.340 4.690 4.350 -0.000 0.000 0.288 12 T C 1.179 176.057 174.700 0.296 0.000 1.045 12 T CA -0.738 61.511 62.100 0.247 0.000 1.018 12 T CB 1.192 70.150 68.868 0.151 0.000 1.151 12 T HN 0.313 nan 8.240 nan 0.000 0.529 13 L N 1.192 122.513 121.223 0.164 0.000 2.042 13 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 13 L C 2.481 179.334 176.870 -0.029 0.000 1.076 13 L CA 2.242 56.920 54.840 -0.270 0.000 0.749 13 L CB -1.455 40.234 42.059 -0.617 0.000 0.893 13 L HN 0.939 nan 8.230 nan 0.000 0.432 14 T N -0.617 113.953 114.554 0.026 0.000 2.708 14 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 14 T C 2.014 176.749 174.700 0.058 0.000 1.037 14 T CA 1.792 63.907 62.100 0.025 0.000 1.146 14 T CB -0.267 68.615 68.868 0.023 0.000 0.865 14 T HN 0.325 nan 8.240 nan 0.000 0.435 15 R N -0.110 120.451 120.500 0.102 0.000 2.081 15 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 15 R C 2.145 178.525 176.300 0.133 0.000 1.131 15 R CA 1.304 57.465 56.100 0.103 0.000 0.960 15 R CB -0.526 29.844 30.300 0.118 0.000 0.856 15 R HN 0.394 nan 8.270 nan 0.000 0.436 16 F N 0.171 120.160 119.950 0.065 0.000 2.046 16 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 16 F C 1.923 177.744 175.800 0.034 0.000 1.123 16 F CA 1.681 59.734 58.000 0.088 0.000 1.199 16 F CB -0.530 38.601 39.000 0.218 0.000 0.972 16 F HN -0.179 nan 8.300 nan 0.000 0.474 17 V N 0.450 120.432 119.914 0.113 0.000 2.407 17 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 17 V C 2.328 178.363 176.094 -0.097 0.000 1.055 17 V CA 2.014 64.292 62.300 -0.037 0.000 1.049 17 V CB -0.595 31.222 31.823 -0.010 0.000 0.662 17 V HN 0.514 nan 8.190 nan 0.000 0.455 18 M N 0.453 120.019 119.600 -0.057 0.000 2.117 18 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 18 M C 1.945 178.196 176.300 -0.082 0.000 1.065 18 M CA 2.116 57.383 55.300 -0.056 0.000 1.114 18 M CB -0.559 32.025 32.600 -0.027 0.000 1.361 18 M HN 0.324 nan 8.290 nan 0.000 0.408 19 E N 0.173 120.308 120.200 -0.108 0.000 2.017 19 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 19 E C 1.870 178.366 176.600 -0.172 0.000 0.997 19 E CA 1.854 58.178 56.400 -0.127 0.000 0.804 19 E CB -0.308 29.310 29.700 -0.137 0.000 0.757 19 E HN 0.494 nan 8.360 nan 0.000 0.448 20 E N -0.306 119.718 120.200 -0.294 0.000 2.118 20 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 20 E C 2.033 178.547 176.600 -0.143 0.000 0.992 20 E CA 1.187 57.426 56.400 -0.268 0.000 0.804 20 E CB -0.716 28.744 29.700 -0.400 0.000 0.741 20 E HN 0.450 nan 8.360 nan 0.000 0.458 21 G N 1.218 109.946 108.800 -0.120 0.000 2.403 21 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 21 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 21 G C 1.664 176.536 174.900 -0.047 0.000 1.154 21 G CA 0.389 45.449 45.100 -0.067 0.000 0.784 21 G HN 0.124 nan 8.290 nan 0.000 0.538 22 R N 1.043 121.510 120.500 -0.055 0.000 2.081 22 R HA -0.018 4.321 4.340 -0.000 0.000 0.235 22 R C 2.348 178.628 176.300 -0.034 0.000 1.131 22 R CA 1.462 57.539 56.100 -0.038 0.000 0.960 22 R CB -0.413 29.863 30.300 -0.040 0.000 0.856 22 R HN 0.300 nan 8.270 nan 0.000 0.436 23 K N -0.015 120.357 120.400 -0.047 0.000 2.097 23 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 23 K C 2.059 178.646 176.600 -0.022 0.000 1.049 23 K CA 1.439 57.704 56.287 -0.037 0.000 0.933 23 K CB -0.171 32.298 32.500 -0.050 0.000 0.717 23 K HN 0.200 nan 8.250 nan 0.000 0.442 24 A N 1.240 124.047 122.820 -0.021 0.000 2.070 24 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 24 A C 0.396 177.984 177.584 0.006 0.000 1.159 24 A CA 0.773 52.810 52.037 -0.001 0.000 0.656 24 A CB -0.390 18.615 19.000 0.008 0.000 0.800 24 A HN 0.372 nan 8.150 nan 0.000 0.453 25 R N -1.425 119.075 120.500 0.000 0.000 3.205 25 R HA -0.172 4.168 4.340 -0.000 0.000 0.249 25 R C 0.591 176.898 176.300 0.012 0.000 0.937 25 R CA 0.146 56.248 56.100 0.003 0.000 0.641 25 R CB -2.309 27.992 30.300 0.002 0.000 1.114 25 R HN 0.686 nan 8.270 nan 0.000 0.451 26 G N -0.606 108.206 108.800 0.020 0.000 3.122 26 G HA2 0.344 4.303 3.960 -0.000 0.000 0.180 26 G HA3 0.344 4.303 3.960 -0.000 0.000 0.180 26 G C 1.020 175.938 174.900 0.031 0.000 1.279 26 G CA 0.055 45.174 45.100 0.032 0.000 0.987 26 G HN 0.184 nan 8.290 nan 0.000 0.589 27 T N -3.259 111.322 114.554 0.046 0.000 3.023 27 T HA 0.301 4.651 4.350 -0.000 0.000 0.266 27 T C 1.851 176.576 174.700 0.041 0.000 1.093 27 T CA 1.355 63.480 62.100 0.043 0.000 1.129 27 T CB -0.034 68.867 68.868 0.054 0.000 0.899 27 T HN 2.202 nan 8.240 nan 0.000 0.491 28 G N 0.968 109.798 108.800 0.049 0.000 2.175 28 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 28 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 28 G C 0.626 175.551 174.900 0.041 0.000 0.982 28 G CA 0.393 45.510 45.100 0.028 0.000 0.641 28 G HN 0.540 nan 8.290 nan 0.000 0.527 29 E N -0.601 119.660 120.200 0.102 0.000 2.031 29 E HA -0.082 4.267 4.350 -0.000 0.000 0.193 29 E C 2.490 179.124 176.600 0.057 0.000 0.994 29 E CA 1.390 57.877 56.400 0.145 0.000 0.800 29 E CB -0.118 29.756 29.700 0.290 0.000 0.752 29 E HN 0.433 nan 8.360 nan 0.000 0.447 30 L N 1.141 122.361 121.223 -0.005 0.000 2.079 30 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 30 L C 2.209 178.967 176.870 -0.187 0.000 1.081 30 L CA 1.863 56.507 54.840 -0.327 0.000 0.752 30 L CB -0.672 41.160 42.059 -0.379 0.000 0.896 30 L HN 0.076 nan 8.230 nan 0.000 0.433 31 T N -0.967 113.530 114.554 -0.095 0.000 2.708 31 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 31 T C 1.833 176.483 174.700 -0.083 0.000 1.037 31 T CA 1.454 63.505 62.100 -0.083 0.000 1.146 31 T CB -0.151 68.685 68.868 -0.053 0.000 0.865 31 T HN 0.380 nan 8.240 nan 0.000 0.435 32 Q N 0.491 120.256 119.800 -0.059 0.000 2.119 32 Q HA 0.063 4.403 4.340 -0.000 0.000 0.201 32 Q C 2.405 178.364 176.000 -0.069 0.000 0.972 32 Q CA 0.859 56.633 55.803 -0.049 0.000 0.847 32 Q CB -0.711 28.019 28.738 -0.014 0.000 0.903 32 Q HN 0.483 nan 8.270 nan 0.000 0.433 33 L N 0.251 121.419 121.223 -0.093 0.000 1.989 33 L HA -0.203 4.136 4.340 -0.000 0.000 0.211 33 L C 2.260 179.014 176.870 -0.194 0.000 1.071 33 L CA 1.176 55.935 54.840 -0.134 0.000 0.749 33 L CB -0.302 41.638 42.059 -0.198 0.000 0.890 33 L HN 0.195 nan 8.230 nan 0.000 0.431 34 L N -0.275 120.817 121.223 -0.218 0.000 2.083 34 L HA -0.262 4.078 4.340 -0.000 0.000 0.209 34 L C 2.209 178.951 176.870 -0.214 0.000 1.083 34 L CA 1.854 56.541 54.840 -0.255 0.000 0.752 34 L CB -0.779 41.150 42.059 -0.216 0.000 0.899 34 L HN 0.429 nan 8.230 nan 0.000 0.433 35 N N -0.745 117.867 118.700 -0.146 0.000 2.084 35 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 35 N C 1.943 177.392 175.510 -0.103 0.000 1.030 35 N CA 1.444 54.431 53.050 -0.105 0.000 0.849 35 N CB 0.001 38.444 38.487 -0.073 0.000 1.012 35 N HN 0.200 nan 8.380 nan 0.000 0.423 36 S N 1.056 116.691 115.700 -0.108 0.000 2.356 36 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 36 S C 1.899 176.414 174.600 -0.141 0.000 1.032 36 S CA 0.729 58.870 58.200 -0.099 0.000 1.005 36 S CB -0.349 62.802 63.200 -0.082 0.000 0.867 36 S HN 0.222 nan 8.310 nan 0.000 0.449 37 L N 1.415 122.505 121.223 -0.222 0.000 2.046 37 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 37 L C 2.556 179.290 176.870 -0.228 0.000 1.077 37 L CA 1.591 56.247 54.840 -0.306 0.000 0.747 37 L CB -0.926 40.823 42.059 -0.517 0.000 0.896 37 L HN 0.507 nan 8.230 nan 0.000 0.432 38 C N -1.038 118.144 119.300 -0.197 0.000 2.413 38 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 38 C C 2.748 177.783 174.990 0.074 0.000 1.236 38 C CA 1.743 60.721 59.018 -0.066 0.000 1.735 38 C CB -1.099 26.603 27.740 -0.064 0.000 2.031 38 C HN 0.666 nan 8.230 nan 0.000 0.474 39 T N 0.826 115.383 114.554 0.005 0.000 2.746 39 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 39 T C 2.115 176.817 174.700 0.005 0.000 1.039 39 T CA 1.802 63.907 62.100 0.007 0.000 1.142 39 T CB -0.566 68.289 68.868 -0.022 0.000 0.866 39 T HN 0.732 nan 8.240 nan 0.000 0.444 40 A N 0.932 123.735 122.820 -0.028 0.000 1.877 40 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 40 A C 2.585 180.183 177.584 0.023 0.000 1.186 40 A CA 1.431 53.448 52.037 -0.032 0.000 0.620 40 A CB -1.077 17.868 19.000 -0.092 0.000 0.822 40 A HN 0.350 nan 8.150 nan 0.000 0.443 41 V N 0.428 120.385 119.914 0.071 0.000 2.332 41 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 41 V C 2.476 178.714 176.094 0.241 0.000 1.055 41 V CA 2.392 64.822 62.300 0.217 0.000 1.038 41 V CB -0.694 31.277 31.823 0.246 0.000 0.651 41 V HN 0.560 nan 8.190 nan 0.000 0.450 42 K N 0.259 120.766 120.400 0.178 0.000 2.026 42 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 42 K C 2.336 178.944 176.600 0.013 0.000 1.048 42 K CA 1.555 57.883 56.287 0.068 0.000 0.929 42 K CB -0.472 32.018 32.500 -0.015 0.000 0.713 42 K HN 0.481 nan 8.250 nan 0.000 0.439 43 A N 1.788 124.609 122.820 0.001 0.000 1.877 43 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 43 A C 2.178 179.725 177.584 -0.062 0.000 1.186 43 A CA 1.371 53.389 52.037 -0.031 0.000 0.620 43 A CB -0.652 18.331 19.000 -0.028 0.000 0.822 43 A HN 0.182 nan 8.150 nan 0.000 0.443 44 I N -0.692 119.836 120.570 -0.070 0.000 2.179 44 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 44 I C 2.847 178.756 176.117 -0.346 0.000 1.088 44 I CA 1.515 62.704 61.300 -0.186 0.000 1.357 44 I CB -0.385 37.510 38.000 -0.175 0.000 1.051 44 I HN 0.437 nan 8.210 nan 0.000 0.409 45 S N 0.133 115.664 115.700 -0.282 0.000 2.365 45 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 45 S C 2.313 176.832 174.600 -0.135 0.000 1.039 45 S CA 2.231 60.297 58.200 -0.223 0.000 1.033 45 S CB -0.411 62.851 63.200 0.103 0.000 0.887 45 S HN 0.490 nan 8.310 nan 0.000 0.447 46 S N 0.738 116.385 115.700 -0.088 0.000 2.365 46 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 46 S C 2.090 176.645 174.600 -0.075 0.000 1.039 46 S CA 1.722 59.882 58.200 -0.066 0.000 1.033 46 S CB -0.923 62.243 63.200 -0.056 0.000 0.887 46 S HN 0.732 nan 8.310 nan 0.000 0.447 47 A N 0.722 123.485 122.820 -0.095 0.000 1.877 47 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 47 A C 2.387 179.917 177.584 -0.091 0.000 1.186 47 A CA 1.799 53.786 52.037 -0.083 0.000 0.620 47 A CB -1.142 17.806 19.000 -0.085 0.000 0.822 47 A HN 0.471 nan 8.150 nan 0.000 0.443 48 V N -0.140 119.680 119.914 -0.157 0.000 2.392 48 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 48 V C 2.355 178.407 176.094 -0.070 0.000 1.059 48 V CA 2.187 64.402 62.300 -0.143 0.000 1.051 48 V CB -0.799 30.857 31.823 -0.278 0.000 0.658 48 V HN 0.463 nan 8.190 nan 0.000 0.455 49 R N 0.120 120.584 120.500 -0.060 0.000 2.328 49 R HA 0.098 4.438 4.340 -0.000 0.000 0.206 49 R C 0.678 176.966 176.300 -0.020 0.000 0.990 49 R CA 0.018 56.103 56.100 -0.025 0.000 1.085 49 R CB -0.293 29.998 30.300 -0.015 0.000 0.998 49 R HN 0.241 nan 8.270 nan 0.000 0.484 50 K N -1.668 118.719 120.400 -0.022 0.000 3.192 50 K HA -0.185 4.135 4.320 -0.000 0.000 0.278 50 K C -0.471 176.129 176.600 0.000 0.000 1.164 50 K CA 0.955 57.239 56.287 -0.006 0.000 0.816 50 K CB -2.544 29.955 32.500 -0.002 0.000 1.256 50 K HN 0.363 nan 8.250 nan 0.000 0.497 51 A N 0.161 122.974 122.820 -0.012 0.000 2.520 51 A HA 0.439 4.759 4.320 -0.000 0.000 0.245 51 A C 1.635 179.220 177.584 0.002 0.000 1.072 51 A CA 1.288 53.320 52.037 -0.009 0.000 0.761 51 A CB -0.011 18.974 19.000 -0.025 0.000 1.004 51 A HN 1.227 nan 8.150 nan 0.000 0.499 52 G N 1.855 110.669 108.800 0.024 0.000 2.179 52 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 52 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 52 G C 0.935 175.910 174.900 0.124 0.000 0.977 52 G CA 0.494 45.625 45.100 0.052 0.000 0.641 52 G HN 1.255 nan 8.290 nan 0.000 0.533 53 I N 0.633 121.264 120.570 0.102 0.000 2.399 53 I HA -0.095 4.075 4.170 -0.000 0.000 0.254 53 I C 2.798 179.046 176.117 0.218 0.000 1.146 53 I CA 2.122 63.511 61.300 0.149 0.000 1.412 53 I CB -0.220 37.832 38.000 0.086 0.000 1.076 53 I HN 0.419 nan 8.210 nan 0.000 0.432 54 A N -0.051 122.869 122.820 0.167 0.000 1.940 54 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 54 A C 2.117 179.785 177.584 0.141 0.000 1.176 54 A CA 1.722 53.843 52.037 0.138 0.000 0.631 54 A CB -1.037 18.012 19.000 0.082 0.000 0.814 54 A HN 0.610 nan 8.150 nan 0.000 0.446 55 H N -1.340 117.778 119.070 0.079 0.000 2.423 55 H HA -0.030 4.526 4.556 -0.001 0.000 0.297 55 H C 1.951 177.312 175.328 0.055 0.000 1.075 55 H CA 1.179 57.260 56.048 0.055 0.000 1.342 55 H CB -0.065 29.715 29.762 0.031 0.000 1.395 55 H HN 0.323 nan 8.280 nan 0.000 0.530 56 L N 0.613 121.956 121.223 0.201 0.000 2.201 56 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 56 L C 0.677 177.509 176.870 -0.063 0.000 1.105 56 L CA 1.592 56.480 54.840 0.080 0.000 0.775 56 L CB -0.627 41.504 42.059 0.121 0.000 0.913 56 L HN 0.232 nan 8.230 nan 0.000 0.440 57 Y N -0.313 119.996 120.300 0.015 0.000 2.625 57 Y HA 0.343 4.894 4.550 0.001 0.000 0.285 57 Y C 1.562 177.449 175.900 -0.021 0.000 1.168 57 Y CA 0.208 58.307 58.100 -0.002 0.000 1.250 57 Y CB -0.116 38.342 38.460 -0.002 0.000 1.130 57 Y HN 0.307 nan 8.280 nan 0.000 0.526 58 G N 0.711 109.528 108.800 0.028 0.000 2.147 58 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.244 58 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.244 58 G C 1.235 176.110 174.900 -0.042 0.000 1.005 58 G CA 0.560 45.651 45.100 -0.014 0.000 0.713 58 G HN 0.587 nan 8.290 nan 0.000 0.515 59 I N -0.358 120.161 120.570 -0.085 0.000 2.335 59 I HA 0.037 4.207 4.170 -0.000 0.000 0.251 59 I C 2.290 178.313 176.117 -0.156 0.000 1.129 59 I CA 2.137 63.360 61.300 -0.128 0.000 1.402 59 I CB 0.000 37.886 38.000 -0.190 0.000 1.069 59 I HN 0.434 nan 8.210 nan 0.000 0.424 60 A N 0.498 123.194 122.820 -0.206 0.000 2.460 60 A HA 0.543 4.863 4.320 -0.000 0.000 0.258 60 A C 0.788 178.335 177.584 -0.062 0.000 1.300 60 A CA 0.393 52.350 52.037 -0.134 0.000 0.913 60 A CB -0.580 18.332 19.000 -0.147 0.000 1.031 60 A HN 0.654 nan 8.150 nan 0.000 0.512 71 K N -0.377 120.024 120.400 0.002 0.000 2.280 71 K HA 0.833 5.153 4.320 -0.000 0.000 0.234 71 K C -0.331 176.274 176.600 0.007 0.000 1.028 71 K CA -1.057 55.232 56.287 0.004 0.000 0.882 71 K CB 1.942 34.444 32.500 0.004 0.000 1.194 71 K HN -0.035 nan 8.250 nan 0.000 0.458 72 K N 0.367 120.773 120.400 0.010 0.000 2.319 72 K HA 0.035 4.355 4.320 -0.000 0.000 0.265 72 K C 0.860 177.467 176.600 0.012 0.000 1.000 72 K CA -0.274 56.021 56.287 0.014 0.000 0.943 72 K CB 0.306 32.816 32.500 0.017 0.000 0.950 72 K HN 0.584 nan 8.250 nan 0.000 0.485 73 L N 2.637 123.867 121.223 0.011 0.000 2.046 73 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 73 L C 1.443 178.320 176.870 0.011 0.000 1.077 73 L CA 1.808 56.649 54.840 0.002 0.000 0.747 73 L CB -0.860 41.196 42.059 -0.006 0.000 0.896 73 L HN 0.917 nan 8.230 nan 0.000 0.432 74 D N -1.411 119.005 120.400 0.026 0.000 2.117 74 D HA -0.156 4.483 4.640 -0.000 0.000 0.197 74 D C 2.088 178.413 176.300 0.041 0.000 0.987 74 D CA 1.388 55.413 54.000 0.042 0.000 0.829 74 D CB -0.959 39.868 40.800 0.045 0.000 0.961 74 D HN 0.197 nan 8.370 nan 0.000 0.460 75 V N 0.641 120.573 119.914 0.030 0.000 2.255 75 V HA -0.228 3.891 4.120 -0.000 0.000 0.247 75 V C 2.659 178.771 176.094 0.029 0.000 1.051 75 V CA 1.641 63.958 62.300 0.028 0.000 1.018 75 V CB -0.786 31.049 31.823 0.019 0.000 0.641 75 V HN 0.167 nan 8.190 nan 0.000 0.445 76 L N 0.232 121.465 121.223 0.017 0.000 2.012 76 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 76 L C 2.533 179.411 176.870 0.013 0.000 1.073 76 L CA 2.304 57.149 54.840 0.008 0.000 0.748 76 L CB -0.740 41.316 42.059 -0.006 0.000 0.891 76 L HN 0.292 nan 8.230 nan 0.000 0.431 77 S N -0.302 115.409 115.700 0.018 0.000 2.370 77 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 77 S C 1.890 176.531 174.600 0.068 0.000 1.033 77 S CA 1.582 59.801 58.200 0.032 0.000 1.011 77 S CB -0.722 62.507 63.200 0.050 0.000 0.852 77 S HN 0.656 nan 8.310 nan 0.000 0.457 78 N N 0.832 119.591 118.700 0.097 0.000 2.120 78 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 78 N C 0.931 176.510 175.510 0.114 0.000 1.024 78 N CA 1.326 54.471 53.050 0.158 0.000 0.852 78 N CB -0.112 38.449 38.487 0.124 0.000 1.003 78 N HN 0.283 nan 8.380 nan 0.000 0.424 79 D N 1.048 121.485 120.400 0.062 0.000 2.117 79 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 79 D C 2.195 178.505 176.300 0.016 0.000 0.987 79 D CA 0.583 54.607 54.000 0.039 0.000 0.829 79 D CB -0.219 40.595 40.800 0.022 0.000 0.961 79 D HN 0.333 nan 8.370 nan 0.000 0.460 80 L N 0.457 121.681 121.223 0.002 0.000 1.994 80 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 80 L C 2.647 179.480 176.870 -0.063 0.000 1.071 80 L CA 0.767 55.592 54.840 -0.025 0.000 0.745 80 L CB -0.483 41.560 42.059 -0.026 0.000 0.892 80 L HN -0.071 nan 8.230 nan 0.000 0.431 81 V N -0.869 118.984 119.914 -0.100 0.000 2.295 81 V HA -0.325 3.794 4.120 -0.000 0.000 0.246 81 V C 2.606 178.567 176.094 -0.220 0.000 1.049 81 V CA 1.591 63.730 62.300 -0.268 0.000 1.024 81 V CB -0.516 30.980 31.823 -0.545 0.000 0.648 81 V HN 0.362 nan 8.190 nan 0.000 0.447 82 M N 0.430 119.998 119.600 -0.053 0.000 2.065 82 M HA -0.210 4.270 4.480 -0.000 0.000 0.259 82 M C 2.199 178.501 176.300 0.002 0.000 1.069 82 M CA 2.343 57.670 55.300 0.046 0.000 1.110 82 M CB -1.663 31.006 32.600 0.115 0.000 1.328 82 M HN 0.545 nan 8.290 nan 0.000 0.405 83 N N -0.139 118.557 118.700 -0.005 0.000 2.142 83 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 83 N C 1.520 177.021 175.510 -0.015 0.000 1.023 83 N CA 1.376 54.423 53.050 -0.006 0.000 0.852 83 N CB 0.034 38.520 38.487 -0.002 0.000 0.998 83 N HN 0.090 nan 8.380 nan 0.000 0.424 84 M N 0.150 119.726 119.600 -0.040 0.000 2.159 84 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 84 M C 1.971 178.244 176.300 -0.044 0.000 1.063 84 M CA 1.012 56.285 55.300 -0.044 0.000 1.110 84 M CB -1.089 31.465 32.600 -0.076 0.000 1.374 84 M HN 0.261 nan 8.290 nan 0.000 0.411 85 L N -0.495 120.682 121.223 -0.077 0.000 2.027 85 L HA -0.218 4.122 4.340 -0.000 0.000 0.206 85 L C 2.485 179.350 176.870 -0.007 0.000 1.074 85 L CA 1.185 55.988 54.840 -0.061 0.000 0.745 85 L CB -0.598 41.404 42.059 -0.094 0.000 0.898 85 L HN 0.295 nan 8.230 nan 0.000 0.433 86 K N 0.217 120.611 120.400 -0.010 0.000 2.032 86 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 86 K C 2.127 178.701 176.600 -0.042 0.000 1.048 86 K CA 1.867 58.134 56.287 -0.033 0.000 0.927 86 K CB -0.286 32.192 32.500 -0.036 0.000 0.712 86 K HN 0.333 nan 8.250 nan 0.000 0.441 87 S N 0.552 116.274 115.700 0.037 0.000 2.595 87 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 87 S C 1.820 176.660 174.600 0.400 0.000 0.974 87 S CA 1.150 59.461 58.200 0.186 0.000 0.942 87 S CB -0.234 63.051 63.200 0.142 0.000 0.766 87 S HN 0.299 nan 8.310 nan 0.000 0.536 88 S N 0.455 116.312 115.700 0.261 0.000 2.470 88 S HA 0.122 4.591 4.470 -0.000 0.000 0.225 88 S C 0.696 175.569 174.600 0.456 0.000 1.006 88 S CA 0.185 58.536 58.200 0.252 0.000 0.934 88 S CB -1.022 62.233 63.200 0.092 0.000 0.778 88 S HN 0.525 nan 8.310 nan 0.000 0.517 89 F N -0.270 119.686 119.950 0.009 0.000 2.953 89 F HA -0.234 4.293 4.527 -0.000 0.000 0.292 89 F C 1.247 177.073 175.800 0.043 0.000 0.747 89 F CA 0.147 58.160 58.000 0.021 0.000 1.222 89 F CB -1.813 37.196 39.000 0.014 0.000 1.457 89 F HN 0.429 nan 8.300 nan 0.000 0.383 90 A N -1.074 121.868 122.820 0.204 0.000 2.431 90 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 90 A C 1.026 178.741 177.584 0.219 0.000 1.230 90 A CA 0.853 53.018 52.037 0.214 0.000 0.928 90 A CB 0.119 19.234 19.000 0.192 0.000 1.006 90 A HN 0.439 nan 8.150 nan 0.000 0.520 91 T N -4.495 110.138 114.554 0.131 0.000 2.930 91 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 91 T C 0.531 175.267 174.700 0.061 0.000 1.052 91 T CA -0.011 62.161 62.100 0.120 0.000 1.017 91 T CB 1.477 70.407 68.868 0.103 0.000 1.137 91 T HN 0.686 nan 8.240 nan 0.000 0.511 92 C N -0.309 119.028 119.300 0.063 0.000 3.913 92 C HA 0.626 5.086 4.460 -0.000 0.000 0.535 92 C C -0.227 174.785 174.990 0.037 0.000 1.470 92 C CA -0.325 58.711 59.018 0.029 0.000 2.358 92 C CB -0.513 27.237 27.740 0.017 0.000 3.527 92 C HN 0.688 nan 8.230 nan 0.000 0.611 93 V N 2.696 122.649 119.914 0.065 0.000 2.569 93 V HA 0.550 4.670 4.120 -0.000 0.000 0.301 93 V C -0.897 175.260 176.094 0.105 0.000 1.044 93 V CA -0.167 62.173 62.300 0.067 0.000 0.874 93 V CB 1.618 33.474 31.823 0.054 0.000 1.002 93 V HN 0.389 nan 8.190 nan 0.000 0.424 94 L N 5.074 126.359 121.223 0.102 0.000 2.333 94 L HA 0.733 5.073 4.340 -0.000 0.000 0.280 94 L C -0.779 176.113 176.870 0.037 0.000 1.004 94 L CA -0.827 54.105 54.840 0.152 0.000 0.820 94 L CB 2.119 44.312 42.059 0.222 0.000 1.247 94 L HN 0.358 nan 8.230 nan 0.000 0.416 95 V N 2.009 121.892 119.914 -0.052 0.000 2.409 95 V HA 0.530 4.650 4.120 -0.000 0.000 0.291 95 V C -0.131 175.548 176.094 -0.692 0.000 1.020 95 V CA -0.296 61.860 62.300 -0.240 0.000 0.848 95 V CB 1.861 33.608 31.823 -0.127 0.000 0.990 95 V HN 0.827 nan 8.190 nan 0.000 0.430 96 S N 2.809 118.039 115.700 -0.784 0.000 2.536 96 S HA 0.364 4.834 4.470 -0.000 0.000 0.287 96 S C 0.734 174.836 174.600 -0.830 0.000 1.101 96 S CA -0.509 57.013 58.200 -1.130 0.000 0.950 96 S CB 2.035 64.674 63.200 -0.936 0.000 1.056 96 S HN 0.846 nan 8.310 nan 0.000 0.481 97 E N 1.910 121.503 120.200 -1.012 0.000 2.219 97 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 97 E C 0.989 177.517 176.600 -0.119 0.000 0.998 97 E CA 1.280 57.388 56.400 -0.487 0.000 0.818 97 E CB 0.046 29.660 29.700 -0.144 0.000 0.741 97 E HN 0.711 nan 8.360 nan 0.000 0.477 98 E N 0.859 120.966 120.200 -0.155 0.000 2.058 98 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 98 E C 0.307 176.880 176.600 -0.046 0.000 0.997 98 E CA 0.947 57.307 56.400 -0.066 0.000 0.801 98 E CB -0.274 29.402 29.700 -0.041 0.000 0.746 98 E HN 0.220 nan 8.360 nan 0.000 0.450 99 D N -0.267 120.107 120.400 -0.042 0.000 2.198 99 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 99 D C 0.870 177.190 176.300 0.034 0.000 1.079 99 D CA -0.226 53.771 54.000 -0.005 0.000 0.854 99 D CB 1.307 42.115 40.800 0.014 0.000 1.148 99 D HN -0.268 nan 8.370 nan 0.000 0.456 100 K N 2.349 122.701 120.400 -0.080 0.000 2.063 100 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 100 K C 0.070 176.598 176.600 -0.120 0.000 1.048 100 K CA 1.620 57.759 56.287 -0.246 0.000 0.928 100 K CB -0.069 32.245 32.500 -0.311 0.000 0.713 100 K HN 0.493 nan 8.250 nan 0.000 0.442 101 H N -0.847 118.272 119.070 0.083 0.000 2.533 101 H HA 0.489 5.045 4.556 -0.000 0.000 0.343 101 H C -0.679 174.685 175.328 0.061 0.000 1.160 101 H CA -0.508 55.589 56.048 0.082 0.000 1.218 101 H CB 1.524 31.308 29.762 0.037 0.000 1.566 101 H HN 0.268 nan 8.280 nan 0.000 0.522 102 A N 2.321 125.255 122.820 0.189 0.000 2.498 102 A HA 0.191 4.511 4.320 -0.000 0.000 0.239 102 A C 0.049 177.679 177.584 0.076 0.000 1.068 102 A CA -0.146 51.942 52.037 0.084 0.000 0.766 102 A CB -0.297 18.739 19.000 0.060 0.000 1.003 102 A HN 0.427 nan 8.150 nan 0.000 0.497 103 I N 2.652 123.253 120.570 0.052 0.000 2.342 103 I HA 0.204 4.373 4.170 -0.000 0.000 0.291 103 I C -0.074 176.065 176.117 0.037 0.000 1.010 103 I CA -0.248 61.080 61.300 0.047 0.000 1.308 103 I CB 1.221 39.253 38.000 0.053 0.000 1.400 103 I HN 0.364 nan 8.210 nan 0.000 0.488 104 I N 7.614 128.195 120.570 0.019 0.000 2.304 104 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 104 I C 0.091 176.207 176.117 -0.002 0.000 1.018 104 I CA -0.624 60.681 61.300 0.008 0.000 1.260 104 I CB 1.013 39.010 38.000 -0.005 0.000 1.390 104 I HN 0.094 nan 8.210 nan 0.000 0.475 105 V N 6.868 126.780 119.914 -0.005 0.000 2.673 105 V HA -0.051 4.069 4.120 -0.000 0.000 0.303 105 V C 1.043 177.109 176.094 -0.048 0.000 1.046 105 V CA -0.534 61.748 62.300 -0.030 0.000 1.126 105 V CB 0.016 31.815 31.823 -0.040 0.000 0.934 105 V HN 0.860 nan 8.190 nan 0.000 0.487 106 E N 7.797 127.959 120.200 -0.064 0.000 2.437 106 E HA -0.001 4.349 4.350 -0.000 0.000 0.263 106 E C -1.619 174.934 176.600 -0.079 0.000 1.030 106 E CA -0.921 55.440 56.400 -0.064 0.000 0.934 106 E CB 0.197 29.856 29.700 -0.069 0.000 0.943 106 E HN 0.462 nan 8.360 nan 0.000 0.444 107 P HA -0.254 nan 4.420 nan 0.000 0.216 107 P C 0.499 177.759 177.300 -0.065 0.000 1.154 107 P CA 1.643 64.713 63.100 -0.050 0.000 0.865 107 P CB 0.058 31.739 31.700 -0.031 0.000 0.789 108 E N -0.224 119.929 120.200 -0.078 0.000 2.516 108 E HA -0.057 4.293 4.350 -0.000 0.000 0.199 108 E C 1.058 177.531 176.600 -0.212 0.000 1.069 108 E CA 0.546 56.896 56.400 -0.082 0.000 0.876 108 E CB -0.148 29.523 29.700 -0.049 0.000 0.843 108 E HN 0.470 nan 8.360 nan 0.000 0.530 109 K N 0.407 120.618 120.400 -0.316 0.000 2.533 109 K HA 0.190 4.510 4.320 -0.000 0.000 0.202 109 K C -0.034 176.358 176.600 -0.347 0.000 1.096 109 K CA -0.217 55.674 56.287 -0.661 0.000 1.056 109 K CB 1.009 33.082 32.500 -0.712 0.000 0.890 109 K HN -0.121 nan 8.250 nan 0.000 0.552 110 R N 0.935 121.344 120.500 -0.152 0.000 2.491 110 R HA 0.232 4.572 4.340 -0.000 0.000 0.283 110 R C 0.481 176.786 176.300 0.008 0.000 1.072 110 R CA 0.012 56.077 56.100 -0.057 0.000 1.048 110 R CB 0.891 31.171 30.300 -0.035 0.000 0.983 110 R HN 0.118 nan 8.270 nan 0.000 0.450 111 G N 0.414 109.236 108.800 0.037 0.000 3.042 111 G HA2 0.234 4.194 3.960 -0.000 0.000 0.278 111 G HA3 0.234 4.194 3.960 -0.000 0.000 0.278 111 G C -0.124 174.792 174.900 0.027 0.000 1.371 111 G CA -0.754 44.393 45.100 0.078 0.000 1.009 111 G HN 0.640 nan 8.290 nan 0.000 0.523 112 K N -1.293 119.084 120.400 -0.038 0.000 2.444 112 K HA 0.209 4.529 4.320 -0.000 0.000 0.193 112 K C -0.699 175.723 176.600 -0.297 0.000 1.024 112 K CA 0.082 56.254 56.287 -0.193 0.000 1.077 112 K CB 0.021 32.338 32.500 -0.306 0.000 0.833 112 K HN 0.341 nan 8.250 nan 0.000 0.517 113 Y N 0.765 121.093 120.300 0.047 0.000 2.419 113 Y HA 0.373 4.922 4.550 -0.000 0.000 0.328 113 Y C 0.011 175.959 175.900 0.080 0.000 1.162 113 Y CA -1.184 56.954 58.100 0.063 0.000 1.174 113 Y CB 1.778 40.268 38.460 0.050 0.000 1.228 113 Y HN -0.302 nan 8.280 nan 0.000 0.473 114 V N 3.420 123.507 119.914 0.289 0.000 2.495 114 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 114 V C -0.816 175.459 176.094 0.301 0.000 1.031 114 V CA -0.888 61.558 62.300 0.243 0.000 0.871 114 V CB 1.632 33.579 31.823 0.207 0.000 0.988 114 V HN 0.507 nan 8.190 nan 0.000 0.432 115 V N 2.972 123.048 119.914 0.270 0.000 2.588 115 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 115 V C -0.413 175.899 176.094 0.364 0.000 1.042 115 V CA -0.504 61.979 62.300 0.305 0.000 0.877 115 V CB 1.792 33.768 31.823 0.255 0.000 0.996 115 V HN 0.959 nan 8.190 nan 0.000 0.425 116 C N 5.802 125.325 119.300 0.372 0.000 2.351 116 C HA 0.956 5.416 4.460 -0.000 0.000 0.326 116 C C -0.348 174.873 174.990 0.385 0.000 1.272 116 C CA -0.746 58.445 59.018 0.288 0.000 1.650 116 C CB 0.084 28.025 27.740 0.335 0.000 2.257 116 C HN 0.904 nan 8.230 nan 0.000 0.505 117 F N 0.252 120.273 119.950 0.117 0.000 2.719 117 F HA 0.611 5.138 4.527 -0.001 0.000 0.309 117 F C -1.345 174.452 175.800 -0.005 0.000 1.138 117 F CA -0.965 57.115 58.000 0.134 0.000 0.943 117 F CB 1.015 40.097 39.000 0.138 0.000 1.304 117 F HN 0.343 nan 8.300 nan 0.000 0.445 118 D N 3.514 124.091 120.400 0.295 0.000 2.453 118 D HA 0.365 5.005 4.640 -0.000 0.000 0.238 118 D C -1.785 174.720 176.300 0.341 0.000 1.088 118 D CA -2.555 51.553 54.000 0.180 0.000 0.854 118 D CB 2.097 43.060 40.800 0.272 0.000 1.076 118 D HN 0.330 nan 8.370 nan 0.000 0.533 119 P HA -0.102 nan 4.420 nan 0.000 0.216 119 P C 0.368 177.815 177.300 0.246 0.000 1.150 119 P CA 0.471 63.783 63.100 0.353 0.000 0.837 119 P CB 0.811 32.702 31.700 0.318 0.000 0.786 120 L N 0.104 121.445 121.223 0.196 0.000 2.563 120 L HA 0.408 4.748 4.340 -0.000 0.000 0.259 120 L C -1.250 175.711 176.870 0.152 0.000 1.034 120 L CA -0.998 53.950 54.840 0.180 0.000 0.899 120 L CB 0.910 43.043 42.059 0.123 0.000 1.159 120 L HN -0.305 nan 8.230 nan 0.000 0.456 121 D N 2.878 123.375 120.400 0.160 0.000 2.350 121 D HA 0.515 5.155 4.640 -0.000 0.000 0.249 121 D C 1.277 177.633 176.300 0.093 0.000 1.119 121 D CA 1.459 55.531 54.000 0.119 0.000 0.886 121 D CB 1.081 41.938 40.800 0.095 0.000 1.195 121 D HN 0.856 nan 8.370 nan 0.000 0.437 122 G N 2.340 111.188 108.800 0.079 0.000 2.159 122 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.256 122 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.256 122 G C 1.158 176.098 174.900 0.067 0.000 0.977 122 G CA 0.798 45.936 45.100 0.063 0.000 0.652 122 G HN 0.757 nan 8.290 nan 0.000 0.531 123 S N -0.040 115.706 115.700 0.076 0.000 2.442 123 S HA -0.024 4.446 4.470 -0.000 0.000 0.236 123 S C 2.193 176.828 174.600 0.058 0.000 1.007 123 S CA 1.793 60.033 58.200 0.066 0.000 0.965 123 S CB -0.173 63.067 63.200 0.068 0.000 0.773 123 S HN 1.230 nan 8.310 nan 0.000 0.504 124 S N 1.883 117.621 115.700 0.063 0.000 2.465 124 S HA -0.046 4.424 4.470 -0.000 0.000 0.241 124 S C 0.841 175.475 174.600 0.057 0.000 1.000 124 S CA 0.817 59.054 58.200 0.061 0.000 0.964 124 S CB -0.529 62.715 63.200 0.073 0.000 0.763 124 S HN 0.590 nan 8.310 nan 0.000 0.512 125 N N 0.566 119.298 118.700 0.054 0.000 2.703 125 N HA 0.273 5.013 4.740 -0.000 0.000 0.283 125 N C 0.016 175.550 175.510 0.040 0.000 1.851 125 N CA -0.122 52.956 53.050 0.046 0.000 0.826 125 N CB 0.171 38.685 38.487 0.046 0.000 1.239 125 N HN 0.376 nan 8.380 nan 0.000 0.495 126 I N -1.303 119.291 120.570 0.040 0.000 3.860 126 I HA 0.073 4.243 4.170 -0.000 0.000 0.319 126 I C 0.898 177.034 176.117 0.032 0.000 1.279 126 I CA -0.003 61.319 61.300 0.037 0.000 1.220 126 I CB 0.253 38.275 38.000 0.035 0.000 1.027 126 I HN -0.049 nan 8.210 nan 0.000 0.428 127 D N 1.615 122.035 120.400 0.033 0.000 2.219 127 D HA -0.127 4.512 4.640 -0.000 0.000 0.205 127 D C 1.995 178.311 176.300 0.027 0.000 0.970 127 D CA 1.296 55.315 54.000 0.032 0.000 0.851 127 D CB 0.004 40.825 40.800 0.035 0.000 0.943 127 D HN 0.544 nan 8.370 nan 0.000 0.488 128 C N -0.465 118.851 119.300 0.026 0.000 2.697 128 C HA 0.413 4.873 4.460 -0.000 0.000 0.267 128 C C 1.479 176.480 174.990 0.019 0.000 1.278 128 C CA -0.540 58.491 59.018 0.021 0.000 1.708 128 C CB -1.253 26.500 27.740 0.022 0.000 1.860 128 C HN 0.356 nan 8.230 nan 0.000 0.589 129 L N -0.815 120.421 121.223 0.021 0.000 4.291 129 L HA -0.153 4.187 4.340 -0.000 0.000 0.413 129 L C 0.659 177.543 176.870 0.023 0.000 1.162 129 L CA 0.318 55.171 54.840 0.021 0.000 0.961 129 L CB -2.217 39.851 42.059 0.015 0.000 2.095 129 L HN 0.503 nan 8.230 nan 0.000 0.838 130 V N 0.448 120.375 119.914 0.022 0.000 3.096 130 V HA 0.218 4.338 4.120 -0.000 0.000 0.306 130 V C 1.356 177.467 176.094 0.028 0.000 1.088 130 V CA 0.542 62.851 62.300 0.016 0.000 1.129 130 V CB 1.831 33.656 31.823 0.004 0.000 1.014 130 V HN 0.332 nan 8.190 nan 0.000 0.486 131 S N 3.017 118.729 115.700 0.021 0.000 2.563 131 S HA 0.388 4.857 4.470 -0.000 0.000 0.284 131 S C -0.321 174.311 174.600 0.053 0.000 1.331 131 S CA 0.152 58.375 58.200 0.039 0.000 1.047 131 S CB 0.876 64.082 63.200 0.010 0.000 0.859 131 S HN 1.124 nan 8.310 nan 0.000 0.514 132 V N -0.590 119.394 119.914 0.118 0.000 3.160 132 V HA 1.098 5.218 4.120 -0.000 0.000 0.310 132 V C 0.082 176.317 176.094 0.236 0.000 1.181 132 V CA -0.486 61.911 62.300 0.162 0.000 1.047 132 V CB 1.687 33.621 31.823 0.185 0.000 1.068 132 V HN 1.005 nan 8.190 nan 0.000 0.441 133 G N -0.385 108.551 108.800 0.226 0.000 2.606 133 G HA2 0.653 4.613 3.960 -0.000 0.000 0.300 133 G HA3 0.653 4.613 3.960 -0.000 0.000 0.300 133 G C -1.303 173.733 174.900 0.227 0.000 1.360 133 G CA -0.288 44.864 45.100 0.087 0.000 0.783 133 G HN 0.924 nan 8.290 nan 0.000 0.484 134 T N 0.901 115.552 114.554 0.161 0.000 2.840 134 T HA 0.575 4.924 4.350 -0.000 0.000 0.287 134 T C -0.211 174.657 174.700 0.279 0.000 0.991 134 T CA -0.093 62.172 62.100 0.275 0.000 0.964 134 T CB 0.907 69.971 68.868 0.327 0.000 0.954 134 T HN 0.430 nan 8.240 nan 0.000 0.438 135 I N 4.377 125.116 120.570 0.282 0.000 2.460 135 I HA 0.715 4.885 4.170 -0.000 0.000 0.298 135 I C -0.625 175.702 176.117 0.349 0.000 0.989 135 I CA -1.106 60.332 61.300 0.230 0.000 1.173 135 I CB 1.255 39.350 38.000 0.158 0.000 1.338 135 I HN 0.623 nan 8.210 nan 0.000 0.456 136 F N 2.279 122.325 119.950 0.160 0.000 2.619 136 F HA 0.908 5.435 4.527 -0.000 0.000 0.308 136 F C -0.476 175.356 175.800 0.053 0.000 1.097 136 F CA -0.920 57.164 58.000 0.141 0.000 0.953 136 F CB 1.569 40.598 39.000 0.049 0.000 1.287 136 F HN 0.439 nan 8.300 nan 0.000 0.446 137 G N 2.737 111.665 108.800 0.214 0.000 2.687 137 G HA2 0.666 4.626 3.960 -0.000 0.000 0.301 137 G HA3 0.666 4.626 3.960 -0.000 0.000 0.301 137 G C -1.817 173.046 174.900 -0.063 0.000 1.416 137 G CA -0.906 44.157 45.100 -0.061 0.000 1.005 137 G HN 0.797 nan 8.290 nan 0.000 0.509 138 I N 1.666 122.100 120.570 -0.225 0.000 2.406 138 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 138 I C -0.936 175.031 176.117 -0.250 0.000 0.999 138 I CA -0.837 60.389 61.300 -0.123 0.000 1.124 138 I CB 1.671 39.635 38.000 -0.060 0.000 1.289 138 I HN 0.377 nan 8.210 nan 0.000 0.441 139 Y N 3.936 124.314 120.300 0.131 0.000 2.598 139 Y HA 0.597 5.146 4.550 -0.000 0.000 0.340 139 Y C 0.075 176.094 175.900 0.199 0.000 1.038 139 Y CA -0.926 57.247 58.100 0.121 0.000 1.100 139 Y CB 1.594 40.096 38.460 0.069 0.000 1.281 139 Y HN 0.430 nan 8.280 nan 0.000 0.488 140 R N 1.743 122.412 120.500 0.283 0.000 2.312 140 R HA 0.272 4.612 4.340 -0.000 0.000 0.311 140 R C -0.545 175.768 176.300 0.021 0.000 1.004 140 R CA -0.856 55.268 56.100 0.040 0.000 0.902 140 R CB 0.798 31.082 30.300 -0.027 0.000 1.073 140 R HN 0.644 nan 8.270 nan 0.000 0.457 141 K N 3.271 123.642 120.400 -0.048 0.000 2.436 141 K HA -0.052 4.268 4.320 -0.000 0.000 0.282 141 K C -0.414 176.164 176.600 -0.035 0.000 1.044 141 K CA 0.399 56.670 56.287 -0.027 0.000 1.028 141 K CB 0.561 33.037 32.500 -0.039 0.000 0.919 141 K HN 0.248 nan 8.250 nan 0.000 0.474 142 K N 2.041 122.429 120.400 -0.021 0.000 3.109 142 K HA 0.170 4.490 4.320 -0.000 0.000 0.214 142 K C -1.050 175.538 176.600 -0.019 0.000 1.196 142 K CA -0.207 56.069 56.287 -0.018 0.000 1.115 142 K CB 0.781 33.277 32.500 -0.006 0.000 1.103 142 K HN 0.481 nan 8.250 nan 0.000 0.467 143 S N -1.553 114.134 115.700 -0.022 0.000 2.618 143 S HA 0.373 4.843 4.470 -0.000 0.000 0.277 143 S C 0.478 175.067 174.600 -0.019 0.000 1.138 143 S CA -0.437 57.752 58.200 -0.019 0.000 0.844 143 S CB 1.073 64.261 63.200 -0.019 0.000 1.127 143 S HN 0.285 nan 8.310 nan 0.000 0.474 144 T N -0.590 113.955 114.554 -0.015 0.000 3.054 144 T HA 0.323 4.673 4.350 -0.000 0.000 0.255 144 T C -0.188 174.505 174.700 -0.013 0.000 1.035 144 T CA -0.149 61.943 62.100 -0.014 0.000 0.941 144 T CB -0.361 68.501 68.868 -0.011 0.000 1.026 144 T HN 0.473 nan 8.240 nan 0.000 0.533 145 D N 1.882 122.274 120.400 -0.013 0.000 2.423 145 D HA 0.418 5.057 4.640 -0.000 0.000 0.255 145 D C 0.130 176.422 176.300 -0.012 0.000 1.174 145 D CA -0.630 53.363 54.000 -0.012 0.000 1.008 145 D CB 0.412 41.205 40.800 -0.011 0.000 1.101 145 D HN 0.188 nan 8.370 nan 0.000 0.516 146 E N 1.249 121.442 120.200 -0.012 0.000 2.465 146 E HA 0.087 4.437 4.350 -0.000 0.000 0.260 146 E C -2.173 174.420 176.600 -0.012 0.000 0.980 146 E CA -1.216 55.176 56.400 -0.012 0.000 0.927 146 E CB 0.212 29.904 29.700 -0.013 0.000 0.934 146 E HN 0.107 nan 8.360 nan 0.000 0.459 147 P HA -0.021 nan 4.420 nan 0.000 0.264 147 P C -1.057 176.239 177.300 -0.007 0.000 1.183 147 P CA 0.171 63.267 63.100 -0.007 0.000 0.763 147 P CB 0.697 32.395 31.700 -0.005 0.000 0.807 148 S N 0.058 115.756 115.700 -0.004 0.000 2.643 148 S HA 0.195 4.664 4.470 -0.000 0.000 0.270 148 S C 0.950 175.553 174.600 0.006 0.000 1.166 148 S CA -0.771 57.428 58.200 -0.002 0.000 0.815 148 S CB 1.387 64.583 63.200 -0.007 0.000 1.139 148 S HN 0.425 nan 8.310 nan 0.000 0.472 149 E N 0.862 121.072 120.200 0.016 0.000 2.219 149 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 149 E C 1.778 178.381 176.600 0.005 0.000 0.998 149 E CA 1.365 57.781 56.400 0.027 0.000 0.818 149 E CB -0.075 29.663 29.700 0.064 0.000 0.741 149 E HN 0.553 nan 8.360 nan 0.000 0.477 150 K N 0.774 121.173 120.400 -0.002 0.000 2.152 150 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 150 K C 0.924 177.500 176.600 -0.039 0.000 1.048 150 K CA 1.577 57.853 56.287 -0.017 0.000 0.933 150 K CB -0.079 32.413 32.500 -0.013 0.000 0.721 150 K HN 0.216 nan 8.250 nan 0.000 0.447 151 D N -0.031 120.349 120.400 -0.033 0.000 2.371 151 D HA -0.050 4.590 4.640 -0.000 0.000 0.221 151 D C 1.095 177.343 176.300 -0.087 0.000 0.986 151 D CA 0.595 54.566 54.000 -0.048 0.000 0.899 151 D CB 0.383 41.171 40.800 -0.020 0.000 0.902 151 D HN 0.329 nan 8.370 nan 0.000 0.530 152 A N 0.109 122.878 122.820 -0.085 0.000 2.267 152 A HA 0.148 4.468 4.320 -0.000 0.000 0.213 152 A C 1.328 178.787 177.584 -0.208 0.000 1.192 152 A CA -0.184 51.777 52.037 -0.126 0.000 0.851 152 A CB 0.057 19.037 19.000 -0.034 0.000 0.881 152 A HN 0.117 nan 8.150 nan 0.000 0.494 153 L N 1.493 122.620 121.223 -0.161 0.000 2.796 153 L HA 0.181 4.521 4.340 -0.000 0.000 0.235 153 L C -0.289 176.470 176.870 -0.185 0.000 1.344 153 L CA -0.015 54.739 54.840 -0.143 0.000 1.245 153 L CB -0.439 41.575 42.059 -0.075 0.000 1.556 153 L HN 0.444 nan 8.230 nan 0.000 0.423 154 Q N 1.707 121.305 119.800 -0.337 0.000 2.345 154 Q HA 0.476 4.816 4.340 -0.000 0.000 0.268 154 Q C -2.388 173.490 176.000 -0.203 0.000 1.054 154 Q CA -2.128 53.496 55.803 -0.299 0.000 0.835 154 Q CB 2.251 30.732 28.738 -0.428 0.000 1.339 154 Q HN 0.063 nan 8.270 nan 0.000 0.447 155 P HA -0.046 nan 4.420 nan 0.000 0.271 155 P C 0.463 177.867 177.300 0.173 0.000 1.216 155 P CA 0.203 63.330 63.100 0.046 0.000 0.776 155 P CB 0.837 32.565 31.700 0.047 0.000 0.881 156 G N 3.295 112.218 108.800 0.204 0.000 2.517 156 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.222 156 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.222 156 G C 1.622 176.666 174.900 0.240 0.000 1.109 156 G CA 0.516 45.776 45.100 0.266 0.000 0.746 156 G HN 0.425 nan 8.290 nan 0.000 0.576 157 R N 0.766 121.381 120.500 0.192 0.000 2.249 157 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 157 R C 1.623 178.039 176.300 0.193 0.000 1.121 157 R CA 1.150 57.355 56.100 0.177 0.000 0.997 157 R CB -0.315 30.057 30.300 0.120 0.000 0.867 157 R HN 0.311 nan 8.270 nan 0.000 0.465 158 N N -0.352 118.489 118.700 0.234 0.000 2.398 158 N HA 0.033 4.773 4.740 -0.000 0.000 0.188 158 N C -0.244 175.398 175.510 0.221 0.000 1.122 158 N CA 0.104 53.300 53.050 0.244 0.000 0.866 158 N CB 0.075 38.719 38.487 0.261 0.000 0.970 158 N HN 0.188 nan 8.380 nan 0.000 0.462 159 L N 0.659 121.902 121.223 0.033 0.000 2.559 159 L HA -0.059 4.281 4.340 -0.000 0.000 0.282 159 L C 1.416 178.124 176.870 -0.270 0.000 1.232 159 L CA -0.075 54.499 54.840 -0.443 0.000 0.885 159 L CB 0.795 42.297 42.059 -0.928 0.000 1.131 159 L HN -0.064 nan 8.230 nan 0.000 0.498 160 V N 2.974 122.750 119.914 -0.230 0.000 3.125 160 V HA 0.241 4.361 4.120 -0.000 0.000 0.249 160 V C 0.643 176.694 176.094 -0.072 0.000 1.113 160 V CA 1.159 63.440 62.300 -0.032 0.000 1.106 160 V CB 0.468 32.353 31.823 0.102 0.000 0.768 160 V HN 0.891 nan 8.190 nan 0.000 0.468 161 A N -1.047 121.608 122.820 -0.275 0.000 2.597 161 A HA 0.900 5.220 4.320 -0.000 0.000 0.292 161 A C -1.102 176.297 177.584 -0.308 0.000 1.057 161 A CA 0.157 52.101 52.037 -0.156 0.000 0.674 161 A CB 1.356 20.351 19.000 -0.008 0.000 1.278 161 A HN 0.931 nan 8.150 nan 0.000 0.416 162 A N -0.548 122.176 122.820 -0.159 0.000 2.567 162 A HA 1.059 5.379 4.320 -0.000 0.000 0.291 162 A C -0.071 177.229 177.584 -0.474 0.000 1.048 162 A CA 0.308 52.143 52.037 -0.337 0.000 0.661 162 A CB 0.611 19.365 19.000 -0.410 0.000 1.288 162 A HN 2.892 nan 8.150 nan 0.000 0.424 163 G N -1.168 106.945 108.800 -1.145 0.000 2.336 163 G HA2 0.704 4.664 3.960 -0.000 0.000 0.286 163 G HA3 0.704 4.664 3.960 -0.000 0.000 0.286 163 G C -1.420 172.845 174.900 -1.057 0.000 1.269 163 G CA 0.540 45.072 45.100 -0.947 0.000 0.873 163 G HN 2.337 nan 8.290 nan 0.000 0.494 164 Y N -2.562 117.464 120.300 -0.457 0.000 2.670 164 Y HA 0.867 5.417 4.550 -0.000 0.000 0.334 164 Y C -0.334 175.526 175.900 -0.066 0.000 1.185 164 Y CA -1.412 56.580 58.100 -0.180 0.000 1.053 164 Y CB 1.251 39.608 38.460 -0.171 0.000 1.298 164 Y HN 1.476 nan 8.280 nan 0.000 0.459 165 A N 2.060 124.936 122.820 0.092 0.000 2.318 165 A HA 0.682 5.002 4.320 -0.000 0.000 0.317 165 A C -1.975 175.378 177.584 -0.385 0.000 1.159 165 A CA -0.654 51.270 52.037 -0.187 0.000 0.799 165 A CB 1.095 19.964 19.000 -0.218 0.000 1.194 165 A HN 0.809 nan 8.150 nan 0.000 0.479 166 L N 3.016 124.035 121.223 -0.340 0.000 2.272 166 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 166 L C -1.454 175.174 176.870 -0.403 0.000 1.032 166 L CA -0.312 54.324 54.840 -0.341 0.000 0.810 166 L CB 0.444 42.353 42.059 -0.250 0.000 1.205 166 L HN 0.572 nan 8.230 nan 0.000 0.422 167 Y N 5.417 125.737 120.300 0.034 0.000 2.888 167 Y HA 0.591 5.141 4.550 0.000 0.000 0.341 167 Y C 0.928 176.837 175.900 0.015 0.000 1.241 167 Y CA -0.281 57.839 58.100 0.033 0.000 1.440 167 Y CB 0.328 38.811 38.460 0.039 0.000 1.517 167 Y HN 0.715 nan 8.280 nan 0.000 0.518 168 G N 0.243 109.092 108.800 0.083 0.000 3.134 168 G HA2 0.144 4.103 3.960 -0.000 0.000 0.158 168 G HA3 0.144 4.103 3.960 -0.000 0.000 0.158 168 G C 1.143 176.080 174.900 0.061 0.000 1.334 168 G CA 0.056 45.191 45.100 0.057 0.000 1.001 168 G HN 0.366 nan 8.290 nan 0.000 0.600 169 S N -0.583 115.144 115.700 0.045 0.000 2.400 169 S HA 0.298 4.768 4.470 -0.000 0.000 0.232 169 S C 0.990 175.616 174.600 0.044 0.000 1.025 169 S CA 1.295 59.520 58.200 0.041 0.000 0.993 169 S CB -0.326 62.897 63.200 0.037 0.000 0.808 169 S HN 1.359 nan 8.310 nan 0.000 0.478 170 A N 0.065 122.913 122.820 0.046 0.000 2.527 170 A HA 0.697 5.017 4.320 -0.000 0.000 0.293 170 A C -0.530 177.093 177.584 0.064 0.000 1.117 170 A CA -0.708 51.359 52.037 0.051 0.000 0.723 170 A CB 1.259 20.283 19.000 0.040 0.000 1.313 170 A HN 0.146 nan 8.150 nan 0.000 0.411 171 T N 1.850 116.460 114.554 0.094 0.000 2.767 171 T HA 0.564 4.913 4.350 -0.000 0.000 0.288 171 T C -0.294 174.490 174.700 0.141 0.000 0.963 171 T CA 0.140 62.319 62.100 0.131 0.000 1.019 171 T CB 0.325 69.340 68.868 0.244 0.000 0.923 171 T HN 0.625 nan 8.240 nan 0.000 0.468 172 M N 4.462 124.086 119.600 0.040 0.000 2.518 172 M HA 0.639 5.118 4.480 -0.000 0.000 0.300 172 M C -1.948 174.300 176.300 -0.087 0.000 1.175 172 M CA -1.020 54.301 55.300 0.035 0.000 0.890 172 M CB 1.991 34.548 32.600 -0.071 0.000 1.710 172 M HN 0.527 nan 8.290 nan 0.000 0.453 173 L N 5.328 126.474 121.223 -0.129 0.000 2.319 173 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 173 L C -1.658 175.079 176.870 -0.221 0.000 1.005 173 L CA -0.771 53.883 54.840 -0.309 0.000 0.828 173 L CB 1.578 43.201 42.059 -0.727 0.000 1.227 173 L HN 0.571 nan 8.230 nan 0.000 0.415 174 V N 6.011 125.656 119.914 -0.448 0.000 2.383 174 V HA 0.318 4.437 4.120 -0.000 0.000 0.275 174 V C -0.202 175.700 176.094 -0.320 0.000 1.036 174 V CA -0.478 61.552 62.300 -0.450 0.000 0.889 174 V CB 1.459 32.746 31.823 -0.893 0.000 0.985 174 V HN 0.530 nan 8.190 nan 0.000 0.459 175 L N 5.633 126.815 121.223 -0.067 0.000 2.325 175 L HA 0.880 5.220 4.340 -0.000 0.000 0.281 175 L C 0.062 176.966 176.870 0.057 0.000 1.004 175 L CA -0.347 54.516 54.840 0.038 0.000 0.823 175 L CB 1.280 43.411 42.059 0.120 0.000 1.236 175 L HN 0.694 nan 8.230 nan 0.000 0.415 176 A N 6.695 129.561 122.820 0.076 0.000 2.318 176 A HA 0.897 5.217 4.320 -0.000 0.000 0.317 176 A C -0.639 177.133 177.584 0.314 0.000 1.159 176 A CA -0.540 51.581 52.037 0.139 0.000 0.799 176 A CB 0.840 19.908 19.000 0.112 0.000 1.194 176 A HN 0.797 nan 8.150 nan 0.000 0.479 177 M N 0.514 120.257 119.600 0.240 0.000 2.846 177 M HA 0.279 4.758 4.480 -0.000 0.000 0.282 177 M C 0.398 176.804 176.300 0.176 0.000 1.266 177 M CA -0.594 54.872 55.300 0.277 0.000 0.766 177 M CB 1.476 34.197 32.600 0.202 0.000 1.739 177 M HN 0.790 nan 8.290 nan 0.000 0.442 178 D N 0.417 120.925 120.400 0.179 0.000 2.190 178 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 178 D C 1.653 177.983 176.300 0.049 0.000 0.992 178 D CA 1.841 55.901 54.000 0.100 0.000 0.854 178 D CB 0.198 41.062 40.800 0.106 0.000 0.936 178 D HN 0.671 nan 8.370 nan 0.000 0.462 179 C N -1.613 117.730 119.300 0.071 0.000 2.576 179 C HA 0.683 5.143 4.460 -0.000 0.000 0.267 179 C C 1.276 176.300 174.990 0.056 0.000 1.364 179 C CA -0.055 59.001 59.018 0.063 0.000 1.723 179 C CB -1.122 26.668 27.740 0.083 0.000 1.778 179 C HN 0.404 nan 8.230 nan 0.000 0.572 180 G N -0.343 108.478 108.800 0.035 0.000 2.331 180 G HA2 0.293 4.253 3.960 -0.000 0.000 0.402 180 G HA3 0.293 4.253 3.960 -0.000 0.000 0.402 180 G C -1.325 173.580 174.900 0.008 0.000 1.275 180 G CA -0.192 44.910 45.100 0.003 0.000 1.003 180 G HN 0.686 nan 8.290 nan 0.000 0.500 181 V N 0.720 120.617 119.914 -0.029 0.000 2.459 181 V HA 0.691 4.810 4.120 -0.000 0.000 0.295 181 V C -0.059 175.979 176.094 -0.094 0.000 1.029 181 V CA -0.837 61.435 62.300 -0.046 0.000 0.874 181 V CB 1.587 33.369 31.823 -0.068 0.000 0.985 181 V HN 0.741 nan 8.190 nan 0.000 0.438 182 N N 2.059 120.684 118.700 -0.124 0.000 2.249 182 N HA 0.650 5.390 4.740 -0.000 0.000 0.296 182 N C -1.309 173.988 175.510 -0.354 0.000 1.051 182 N CA -0.452 52.404 53.050 -0.323 0.000 0.815 182 N CB 1.910 40.066 38.487 -0.551 0.000 1.487 182 N HN 0.642 nan 8.380 nan 0.000 0.475 183 C N 1.808 120.810 119.300 -0.496 0.000 2.351 183 C HA 0.577 5.037 4.460 -0.000 0.000 0.326 183 C C -0.818 173.841 174.990 -0.550 0.000 1.272 183 C CA -0.823 57.990 59.018 -0.341 0.000 1.650 183 C CB -1.013 26.627 27.740 -0.167 0.000 2.257 183 C HN 0.614 nan 8.230 nan 0.000 0.505 184 F N 2.591 122.455 119.950 -0.143 0.000 2.507 184 F HA 0.568 5.095 4.527 -0.000 0.000 0.325 184 F C 0.162 176.023 175.800 0.102 0.000 1.116 184 F CA -0.807 57.170 58.000 -0.038 0.000 0.930 184 F CB 1.324 40.281 39.000 -0.072 0.000 1.146 184 F HN 0.369 nan 8.300 nan 0.000 0.447 185 M N 4.076 123.838 119.600 0.271 0.000 2.209 185 M HA 0.454 4.934 4.480 -0.000 0.000 0.355 185 M C -1.315 175.134 176.300 0.250 0.000 1.171 185 M CA -0.898 54.532 55.300 0.216 0.000 1.069 185 M CB 1.135 33.790 32.600 0.091 0.000 1.622 185 M HN 0.534 nan 8.290 nan 0.000 0.459 186 L N 5.313 126.634 121.223 0.163 0.000 2.278 186 L HA 0.338 4.678 4.340 -0.000 0.000 0.287 186 L C -0.759 176.030 176.870 -0.134 0.000 1.072 186 L CA 0.335 55.047 54.840 -0.214 0.000 0.819 186 L CB 0.196 42.039 42.059 -0.360 0.000 1.176 186 L HN 0.634 nan 8.230 nan 0.000 0.435 187 D N 7.713 128.025 120.400 -0.146 0.000 2.393 187 D HA 0.205 4.844 4.640 -0.000 0.000 0.232 187 D C -1.678 174.556 176.300 -0.110 0.000 1.192 187 D CA -2.007 51.942 54.000 -0.085 0.000 0.882 187 D CB 1.477 42.245 40.800 -0.054 0.000 1.038 187 D HN 0.422 nan 8.370 nan 0.000 0.499 188 P HA -0.165 nan 4.420 nan 0.000 0.219 188 P C 1.074 178.336 177.300 -0.063 0.000 1.146 188 P CA 0.712 63.765 63.100 -0.078 0.000 0.808 188 P CB 0.272 31.943 31.700 -0.048 0.000 0.779 189 A N 0.586 123.377 122.820 -0.049 0.000 1.972 189 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 189 A C 2.071 179.629 177.584 -0.043 0.000 1.169 189 A CA 1.739 53.752 52.037 -0.039 0.000 0.635 189 A CB -1.161 17.822 19.000 -0.028 0.000 0.810 189 A HN 0.433 nan 8.150 nan 0.000 0.446 190 I N -5.965 114.571 120.570 -0.056 0.000 4.225 190 I HA 0.496 4.666 4.170 -0.000 0.000 0.327 190 I C 0.935 177.005 176.117 -0.078 0.000 1.422 190 I CA 0.173 61.440 61.300 -0.055 0.000 1.150 190 I CB -0.040 37.935 38.000 -0.040 0.000 1.192 190 I HN 0.258 nan 8.210 nan 0.000 0.440 191 G N 2.095 110.827 108.800 -0.113 0.000 2.366 191 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.299 191 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.299 191 G C -0.304 174.482 174.900 -0.191 0.000 1.020 191 G CA 0.343 45.344 45.100 -0.164 0.000 1.026 191 G HN 0.576 nan 8.290 nan 0.000 0.512 192 E N -0.996 119.081 120.200 -0.205 0.000 2.272 192 E HA 0.472 4.822 4.350 -0.000 0.000 0.269 192 E C -0.663 175.829 176.600 -0.181 0.000 0.877 192 E CA -0.916 55.399 56.400 -0.143 0.000 0.755 192 E CB 1.152 30.827 29.700 -0.042 0.000 1.192 192 E HN 0.070 nan 8.360 nan 0.000 0.422 193 F N 2.867 122.828 119.950 0.018 0.000 2.413 193 F HA 0.218 4.745 4.527 -0.000 0.000 0.359 193 F C 0.507 176.404 175.800 0.161 0.000 1.122 193 F CA -0.473 57.564 58.000 0.063 0.000 1.160 193 F CB 0.403 39.384 39.000 -0.032 0.000 1.146 193 F HN 0.191 nan 8.300 nan 0.000 0.514 194 I N 5.480 126.236 120.570 0.310 0.000 2.325 194 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 194 I C -0.051 176.166 176.117 0.166 0.000 1.019 194 I CA -1.000 60.428 61.300 0.212 0.000 1.302 194 I CB 0.933 38.989 38.000 0.094 0.000 1.401 194 I HN 0.307 nan 8.210 nan 0.000 0.485 195 L N 8.969 130.235 121.223 0.072 0.000 2.562 195 L HA 0.062 4.402 4.340 -0.000 0.000 0.271 195 L C 0.808 177.529 176.870 -0.248 0.000 1.167 195 L CA 0.614 55.240 54.840 -0.356 0.000 0.917 195 L CB 0.546 42.391 42.059 -0.356 0.000 1.187 195 L HN 0.529 nan 8.230 nan 0.000 0.482 196 V N -0.050 119.692 119.914 -0.287 0.000 3.432 196 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 196 V C -0.097 175.885 176.094 -0.187 0.000 1.464 196 V CA -0.059 62.139 62.300 -0.169 0.000 1.046 196 V CB 0.262 32.030 31.823 -0.092 0.000 0.887 196 V HN 0.758 nan 8.190 nan 0.000 0.441 197 D N 1.375 121.606 120.400 -0.282 0.000 2.470 197 D HA 0.355 4.995 4.640 -0.000 0.000 0.233 197 D C -1.017 175.111 176.300 -0.286 0.000 1.372 197 D CA -0.160 53.700 54.000 -0.233 0.000 0.994 197 D CB 2.295 42.982 40.800 -0.189 0.000 1.377 197 D HN 0.301 nan 8.370 nan 0.000 0.586 198 K N 0.912 121.184 120.400 -0.214 0.000 2.143 198 K HA 0.162 4.482 4.320 -0.000 0.000 0.272 198 K C -0.157 176.370 176.600 -0.122 0.000 1.001 198 K CA -0.471 55.703 56.287 -0.189 0.000 0.915 198 K CB 0.960 33.386 32.500 -0.124 0.000 1.047 198 K HN 0.262 nan 8.250 nan 0.000 0.458 199 D N 1.493 121.835 120.400 -0.096 0.000 2.755 199 D HA -0.170 4.470 4.640 -0.000 0.000 0.227 199 D C -0.814 175.445 176.300 -0.068 0.000 1.211 199 D CA 0.281 54.247 54.000 -0.056 0.000 0.663 199 D CB -0.535 40.251 40.800 -0.024 0.000 0.983 199 D HN 0.106 nan 8.370 nan 0.000 0.407 200 V N 2.034 121.894 119.914 -0.089 0.000 2.763 200 V HA 0.111 4.230 4.120 -0.000 0.000 0.306 200 V C 0.881 176.934 176.094 -0.068 0.000 1.059 200 V CA 0.449 62.697 62.300 -0.087 0.000 1.138 200 V CB 1.297 33.057 31.823 -0.104 0.000 0.940 200 V HN 0.185 nan 8.190 nan 0.000 0.489 201 K N 4.571 124.933 120.400 -0.062 0.000 2.507 201 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 201 K C -0.528 176.044 176.600 -0.047 0.000 0.943 201 K CA -0.659 55.598 56.287 -0.049 0.000 0.794 201 K CB 2.694 35.172 32.500 -0.037 0.000 1.188 201 K HN 0.631 nan 8.250 nan 0.000 0.428 202 I N 1.711 122.257 120.570 -0.039 0.000 2.779 202 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 202 I C 0.397 176.506 176.117 -0.014 0.000 1.134 202 I CA -0.101 61.180 61.300 -0.032 0.000 1.398 202 I CB 0.607 38.596 38.000 -0.017 0.000 1.404 202 I HN 0.338 nan 8.210 nan 0.000 0.587 203 K N 5.376 125.773 120.400 -0.005 0.000 2.414 203 K HA -0.044 4.276 4.320 -0.000 0.000 0.272 203 K C 0.774 177.388 176.600 0.024 0.000 0.993 203 K CA 0.073 56.365 56.287 0.010 0.000 0.964 203 K CB 0.756 33.267 32.500 0.018 0.000 0.925 203 K HN 0.544 nan 8.250 nan 0.000 0.487 204 K N 1.819 122.234 120.400 0.025 0.000 2.147 204 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 204 K C 0.317 176.952 176.600 0.058 0.000 1.049 204 K CA 1.556 57.864 56.287 0.035 0.000 0.936 204 K CB 0.218 32.736 32.500 0.030 0.000 0.722 204 K HN 0.408 nan 8.250 nan 0.000 0.446 205 K N -0.958 119.479 120.400 0.062 0.000 2.542 205 K HA 0.310 4.630 4.320 -0.000 0.000 0.259 205 K C -0.992 175.648 176.600 0.067 0.000 0.932 205 K CA -0.735 55.609 56.287 0.096 0.000 0.820 205 K CB 1.940 34.504 32.500 0.108 0.000 1.345 205 K HN 0.106 nan 8.250 nan 0.000 0.432 206 G N 1.522 110.376 108.800 0.091 0.000 2.938 206 G HA2 0.420 4.380 3.960 -0.000 0.000 0.258 206 G HA3 0.420 4.380 3.960 -0.000 0.000 0.258 206 G C -0.662 174.040 174.900 -0.331 0.000 1.356 206 G CA -0.633 44.455 45.100 -0.020 0.000 1.052 206 G HN 0.589 nan 8.290 nan 0.000 0.550 207 K N -0.737 119.376 120.400 -0.478 0.000 2.564 207 K HA 0.360 4.680 4.320 -0.000 0.000 0.201 207 K C -0.532 175.736 176.600 -0.553 0.000 1.086 207 K CA 0.032 55.724 56.287 -0.991 0.000 1.062 207 K CB 0.966 33.159 32.500 -0.513 0.000 0.849 207 K HN 0.235 nan 8.250 nan 0.000 0.529 208 I N 1.733 122.237 120.570 -0.109 0.000 2.533 208 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 208 I C -1.075 175.272 176.117 0.383 0.000 1.056 208 I CA -1.405 59.977 61.300 0.136 0.000 1.057 208 I CB 1.545 39.565 38.000 0.033 0.000 1.240 208 I HN 0.026 nan 8.210 nan 0.000 0.423 209 Y N 3.532 123.985 120.300 0.255 0.000 2.393 209 Y HA 0.770 5.320 4.550 -0.000 0.000 0.341 209 Y C -0.551 175.435 175.900 0.145 0.000 0.988 209 Y CA -1.210 57.003 58.100 0.189 0.000 1.078 209 Y CB 1.741 40.249 38.460 0.080 0.000 1.203 209 Y HN 0.400 nan 8.280 nan 0.000 0.453 210 S N 6.092 121.900 115.700 0.181 0.000 2.647 210 S HA 0.849 5.319 4.470 -0.000 0.000 0.300 210 S C -1.333 173.335 174.600 0.113 0.000 1.129 210 S CA -0.607 57.709 58.200 0.193 0.000 1.029 210 S CB 0.222 63.682 63.200 0.434 0.000 1.007 210 S HN 1.166 nan 8.310 nan 0.000 0.484 211 L N 2.378 123.526 121.223 -0.126 0.000 2.845 211 L HA 0.608 4.948 4.340 -0.000 0.000 0.256 211 L C -1.503 174.695 176.870 -1.120 0.000 0.968 211 L CA -1.059 53.400 54.840 -0.634 0.000 0.944 211 L CB 1.409 43.224 42.059 -0.406 0.000 1.494 211 L HN 0.546 nan 8.230 nan 0.000 0.419 212 N N 1.607 119.405 118.700 -1.502 0.000 2.421 212 N HA 0.135 4.875 4.740 -0.000 0.000 0.260 212 N C 0.434 175.652 175.510 -0.486 0.000 1.173 212 N CA 0.143 52.519 53.050 -1.124 0.000 0.960 212 N CB 0.517 38.356 38.487 -1.080 0.000 1.273 212 N HN 0.782 nan 8.380 nan 0.000 0.497 213 E N 1.723 121.783 120.200 -0.234 0.000 2.516 213 E HA -0.062 4.288 4.350 -0.000 0.000 0.199 213 E C 1.418 177.924 176.600 -0.157 0.000 1.069 213 E CA 0.354 56.759 56.400 0.008 0.000 0.876 213 E CB 0.116 29.869 29.700 0.088 0.000 0.843 213 E HN 0.762 nan 8.360 nan 0.000 0.530 214 G N 0.498 109.140 108.800 -0.263 0.000 2.448 214 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 214 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 214 G C 1.048 175.902 174.900 -0.076 0.000 1.127 214 G CA 0.212 45.212 45.100 -0.168 0.000 0.766 214 G HN 0.386 nan 8.290 nan 0.000 0.552 215 Y N 0.651 120.705 120.300 -0.410 0.000 2.462 215 Y HA 0.284 4.833 4.550 -0.000 0.000 0.293 215 Y C 2.729 177.888 175.900 -1.235 0.000 1.195 215 Y CA -0.484 57.259 58.100 -0.595 0.000 1.276 215 Y CB 0.154 38.373 38.460 -0.401 0.000 1.082 215 Y HN 0.263 nan 8.280 nan 0.000 0.514 216 A N 1.377 123.582 122.820 -1.026 0.000 1.903 216 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 216 A C 2.192 179.511 177.584 -0.442 0.000 1.191 216 A CA 2.178 53.669 52.037 -0.909 0.000 0.638 216 A CB -0.534 18.346 19.000 -0.200 0.000 0.823 216 A HN 0.455 nan 8.150 nan 0.000 0.451 217 K N -0.903 119.339 120.400 -0.263 0.000 2.211 217 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 217 K C 0.385 176.923 176.600 -0.103 0.000 1.047 217 K CA 1.704 57.918 56.287 -0.123 0.000 0.935 217 K CB -0.091 32.358 32.500 -0.085 0.000 0.728 217 K HN 0.514 nan 8.250 nan 0.000 0.452 218 D N -0.490 119.807 120.400 -0.172 0.000 2.398 218 D HA 0.015 4.655 4.640 -0.000 0.000 0.210 218 D C -0.190 176.148 176.300 0.063 0.000 1.094 218 D CA -0.057 53.901 54.000 -0.070 0.000 0.839 218 D CB 0.166 40.904 40.800 -0.104 0.000 0.963 218 D HN -0.020 nan 8.370 nan 0.000 0.506 219 F N 2.238 122.217 119.950 0.049 0.000 2.589 219 F HA 0.011 4.538 4.527 -0.000 0.000 0.352 219 F C 1.375 177.201 175.800 0.045 0.000 1.168 219 F CA -0.881 57.149 58.000 0.051 0.000 1.353 219 F CB 0.206 39.233 39.000 0.046 0.000 1.116 219 F HN -0.168 nan 8.300 nan 0.000 0.608 220 D N 3.890 124.453 120.400 0.272 0.000 2.350 220 D HA 0.107 4.746 4.640 -0.000 0.000 0.249 220 D C -1.901 174.444 176.300 0.075 0.000 1.119 220 D CA -1.927 52.158 54.000 0.142 0.000 0.886 220 D CB 1.508 42.392 40.800 0.140 0.000 1.195 220 D HN 0.102 nan 8.370 nan 0.000 0.437 221 P HA -0.206 nan 4.420 nan 0.000 0.218 221 P C 0.943 178.062 177.300 -0.302 0.000 1.152 221 P CA 2.428 65.526 63.100 -0.004 0.000 0.857 221 P CB 0.121 31.913 31.700 0.153 0.000 0.787 222 A N -0.902 121.579 122.820 -0.566 0.000 1.877 222 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 222 A C 2.341 179.796 177.584 -0.215 0.000 1.186 222 A CA 2.044 53.636 52.037 -0.741 0.000 0.620 222 A CB -1.675 17.003 19.000 -0.537 0.000 0.822 222 A HN 0.040 nan 8.150 nan 0.000 0.443 223 V N -0.256 119.655 119.914 -0.005 0.000 2.295 223 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 223 V C 2.746 178.788 176.094 -0.087 0.000 1.049 223 V CA 2.505 64.826 62.300 0.034 0.000 1.024 223 V CB -1.369 30.316 31.823 -0.231 0.000 0.648 223 V HN 0.612 nan 8.190 nan 0.000 0.447 224 T N -0.476 114.047 114.554 -0.051 0.000 2.720 224 T HA -0.274 4.075 4.350 -0.000 0.000 0.268 224 T C 1.883 176.591 174.700 0.013 0.000 1.037 224 T CA 2.012 64.132 62.100 0.034 0.000 1.144 224 T CB -0.213 68.729 68.868 0.123 0.000 0.864 224 T HN 0.679 nan 8.240 nan 0.000 0.444 225 E N -0.351 119.848 120.200 -0.002 0.000 2.051 225 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 225 E C 2.026 178.635 176.600 0.016 0.000 0.991 225 E CA 0.931 57.343 56.400 0.019 0.000 0.799 225 E CB -0.275 29.452 29.700 0.045 0.000 0.748 225 E HN 0.576 nan 8.360 nan 0.000 0.449 226 Y N 1.082 121.330 120.300 -0.087 0.000 2.097 226 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 226 Y C 1.982 177.779 175.900 -0.171 0.000 1.152 226 Y CA 1.658 59.713 58.100 -0.075 0.000 1.136 226 Y CB -0.247 38.267 38.460 0.090 0.000 0.975 226 Y HN 0.127 nan 8.280 nan 0.000 0.498 227 I N 0.245 120.666 120.570 -0.249 0.000 2.264 227 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 227 I C 2.258 178.141 176.117 -0.390 0.000 1.111 227 I CA 1.444 62.466 61.300 -0.464 0.000 1.382 227 I CB -1.520 36.309 38.000 -0.284 0.000 1.060 227 I HN 0.308 nan 8.210 nan 0.000 0.418 228 Q N 0.749 120.452 119.800 -0.161 0.000 2.124 228 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 228 Q C 2.315 178.295 176.000 -0.034 0.000 0.977 228 Q CA 1.427 57.231 55.803 0.001 0.000 0.850 228 Q CB -0.197 28.568 28.738 0.046 0.000 0.901 228 Q HN 0.403 nan 8.270 nan 0.000 0.429 229 R N -0.144 120.247 120.500 -0.182 0.000 2.235 229 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 229 R C 1.527 177.624 176.300 -0.338 0.000 1.059 229 R CA 0.718 56.697 56.100 -0.201 0.000 0.997 229 R CB 0.080 30.252 30.300 -0.213 0.000 0.884 229 R HN 0.136 nan 8.270 nan 0.000 0.462 230 K N 0.792 120.861 120.400 -0.551 0.000 2.262 230 K HA 0.010 4.330 4.320 -0.000 0.000 0.200 230 K C 1.630 178.011 176.600 -0.365 0.000 1.049 230 K CA 0.818 56.733 56.287 -0.622 0.000 0.979 230 K CB 0.232 32.129 32.500 -1.005 0.000 0.773 230 K HN 0.168 nan 8.250 nan 0.000 0.474 231 K N -0.342 119.827 120.400 -0.384 0.000 2.284 231 K HA 0.110 4.430 4.320 -0.000 0.000 0.198 231 K C 0.013 176.176 176.600 -0.730 0.000 1.048 231 K CA 0.491 56.487 56.287 -0.486 0.000 0.987 231 K CB 0.314 32.509 32.500 -0.507 0.000 0.800 231 K HN -0.052 nan 8.250 nan 0.000 0.486 232 F N 1.299 121.194 119.950 -0.091 0.000 2.622 232 F HA 0.297 4.824 4.527 -0.000 0.000 0.338 232 F C -2.622 173.140 175.800 -0.064 0.000 1.334 232 F CA -2.738 55.228 58.000 -0.056 0.000 1.179 232 F CB 0.939 39.910 39.000 -0.048 0.000 1.471 232 F HN -0.314 nan 8.300 nan 0.000 0.576 233 P HA 0.017 nan 4.420 nan 0.000 0.260 233 P C -1.987 175.343 177.300 0.050 0.000 1.185 233 P CA -0.575 62.540 63.100 0.025 0.000 0.763 233 P CB 0.628 32.344 31.700 0.027 0.000 0.776 234 P HA -0.141 nan 4.420 nan 0.000 0.216 234 P C 0.712 178.028 177.300 0.027 0.000 1.153 234 P CA 1.354 64.472 63.100 0.029 0.000 0.844 234 P CB -0.135 31.574 31.700 0.015 0.000 0.787 235 D N -1.318 119.097 120.400 0.025 0.000 2.395 235 D HA -0.037 4.603 4.640 -0.000 0.000 0.250 235 D C -0.187 176.131 176.300 0.029 0.000 1.203 235 D CA -0.130 53.886 54.000 0.025 0.000 0.872 235 D CB -1.573 39.242 40.800 0.026 0.000 0.941 235 D HN 0.000 nan 8.370 nan 0.000 0.504 236 N N 0.156 118.877 118.700 0.034 0.000 2.710 236 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 236 N C -0.222 175.309 175.510 0.035 0.000 1.059 236 N CA 0.967 54.040 53.050 0.038 0.000 0.720 236 N CB -0.937 37.569 38.487 0.032 0.000 0.983 236 N HN 0.574 nan 8.380 nan 0.000 0.544 237 S N -1.348 114.375 115.700 0.039 0.000 2.652 237 S HA 0.696 5.166 4.470 -0.000 0.000 0.267 237 S C 0.599 175.225 174.600 0.043 0.000 1.201 237 S CA -0.434 57.792 58.200 0.044 0.000 0.996 237 S CB 1.299 64.536 63.200 0.062 0.000 1.054 237 S HN 0.415 nan 8.310 nan 0.000 0.561 238 A N 2.165 125.011 122.820 0.044 0.000 2.409 238 A HA 0.549 4.869 4.320 -0.000 0.000 0.262 238 A C -1.960 175.665 177.584 0.068 0.000 1.113 238 A CA -1.608 50.449 52.037 0.033 0.000 0.790 238 A CB -0.731 18.275 19.000 0.010 0.000 1.046 238 A HN 0.739 nan 8.150 nan 0.000 0.496 239 P HA 0.042 nan 4.420 nan 0.000 0.269 239 P C -0.783 176.618 177.300 0.168 0.000 1.209 239 P CA 0.179 63.314 63.100 0.059 0.000 0.776 239 P CB 0.306 31.966 31.700 -0.066 0.000 0.876 240 Y N 0.793 121.088 120.300 -0.008 0.000 2.457 240 Y HA 0.312 4.862 4.550 -0.000 0.000 0.341 240 Y C 1.769 177.753 175.900 0.140 0.000 1.240 240 Y CA 0.736 58.887 58.100 0.085 0.000 1.437 240 Y CB -0.029 38.532 38.460 0.167 0.000 1.328 240 Y HN 0.446 nan 8.280 nan 0.000 0.588 241 G N 0.433 109.331 108.800 0.163 0.000 2.476 241 G HA2 0.553 4.512 3.960 -0.000 0.000 0.286 241 G HA3 0.553 4.512 3.960 -0.000 0.000 0.286 241 G C -1.201 173.642 174.900 -0.094 0.000 1.177 241 G CA -0.367 44.755 45.100 0.037 0.000 0.870 241 G HN 0.805 nan 8.290 nan 0.000 0.528 242 A N 1.525 124.195 122.820 -0.251 0.000 2.317 242 A HA 0.896 5.216 4.320 -0.000 0.000 0.327 242 A C -0.060 177.349 177.584 -0.292 0.000 1.178 242 A CA -0.722 50.950 52.037 -0.607 0.000 0.817 242 A CB 1.179 19.841 19.000 -0.563 0.000 1.189 242 A HN 0.538 nan 8.150 nan 0.000 0.489 243 R N 0.674 121.027 120.500 -0.245 0.000 2.535 243 R HA 0.383 4.723 4.340 -0.000 0.000 0.274 243 R C -2.394 173.957 176.300 0.086 0.000 1.090 243 R CA -0.453 55.612 56.100 -0.058 0.000 0.930 243 R CB 1.654 31.934 30.300 -0.033 0.000 1.223 243 R HN 0.790 nan 8.270 nan 0.000 0.441 244 Y N 2.112 122.383 120.300 -0.050 0.000 2.278 244 Y HA 0.163 4.713 4.550 -0.000 0.000 0.328 244 Y C 0.235 176.142 175.900 0.011 0.000 1.166 244 Y CA -0.438 57.664 58.100 0.003 0.000 1.211 244 Y CB 0.970 39.417 38.460 -0.021 0.000 1.167 244 Y HN 0.323 nan 8.280 nan 0.000 0.434 245 V N 3.634 123.342 119.914 -0.343 0.000 2.488 245 V HA 0.059 4.179 4.120 -0.000 0.000 0.246 245 V C 1.787 177.646 176.094 -0.391 0.000 1.046 245 V CA 2.202 64.337 62.300 -0.275 0.000 1.053 245 V CB -0.628 31.084 31.823 -0.185 0.000 0.679 245 V HN 1.222 nan 8.190 nan 0.000 0.458 246 G N -0.208 108.128 108.800 -0.774 0.000 2.232 246 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 246 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 246 G C 0.586 175.367 174.900 -0.198 0.000 0.996 246 G CA 0.310 45.106 45.100 -0.506 0.000 0.626 246 G HN 0.687 nan 8.290 nan 0.000 0.509 247 S N 0.696 116.281 115.700 -0.192 0.000 2.420 247 S HA 0.611 5.080 4.470 -0.000 0.000 0.313 247 S C 1.548 176.056 174.600 -0.152 0.000 1.079 247 S CA 0.493 58.634 58.200 -0.099 0.000 1.104 247 S CB 0.743 63.900 63.200 -0.073 0.000 0.969 247 S HN 0.428 nan 8.310 nan 0.000 0.471 248 M N 5.337 124.881 119.600 -0.094 0.000 2.082 248 M HA -0.127 4.353 4.480 -0.000 0.000 0.258 248 M C 1.383 177.467 176.300 -0.360 0.000 1.069 248 M CA 2.238 57.414 55.300 -0.207 0.000 1.102 248 M CB -0.462 32.100 32.600 -0.063 0.000 1.336 248 M HN 0.676 nan 8.290 nan 0.000 0.404 249 V N 0.864 120.608 119.914 -0.283 0.000 2.282 249 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 249 V C 2.684 178.560 176.094 -0.364 0.000 1.057 249 V CA 2.123 64.177 62.300 -0.410 0.000 1.032 249 V CB -1.669 29.994 31.823 -0.267 0.000 0.645 249 V HN 0.684 nan 8.190 nan 0.000 0.447 250 A N -0.269 122.413 122.820 -0.231 0.000 1.873 250 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 250 A C 2.062 179.539 177.584 -0.179 0.000 1.186 250 A CA 1.933 53.880 52.037 -0.151 0.000 0.616 250 A CB -0.612 18.323 19.000 -0.109 0.000 0.823 250 A HN 0.559 nan 8.150 nan 0.000 0.442 251 D N -0.305 119.915 120.400 -0.300 0.000 2.117 251 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 251 D C 2.080 178.116 176.300 -0.440 0.000 0.982 251 D CA 1.413 55.201 54.000 -0.353 0.000 0.828 251 D CB -0.285 40.234 40.800 -0.468 0.000 0.967 251 D HN 0.216 nan 8.370 nan 0.000 0.464 252 V N 0.686 120.243 119.914 -0.595 0.000 2.427 252 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 252 V C 2.315 178.269 176.094 -0.233 0.000 1.051 252 V CA 1.558 63.585 62.300 -0.456 0.000 1.048 252 V CB -0.494 31.037 31.823 -0.487 0.000 0.666 252 V HN 0.203 nan 8.190 nan 0.000 0.456 253 H N 0.318 119.201 119.070 -0.311 0.000 2.387 253 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 253 H C 2.466 177.738 175.328 -0.093 0.000 1.090 253 H CA 2.017 57.989 56.048 -0.127 0.000 1.332 253 H CB -0.072 29.645 29.762 -0.076 0.000 1.386 253 H HN 0.155 nan 8.280 nan 0.000 0.516 254 R N -0.338 120.105 120.500 -0.095 0.000 2.073 254 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 254 R C 1.838 178.098 176.300 -0.067 0.000 1.134 254 R CA 1.950 58.015 56.100 -0.058 0.000 0.952 254 R CB -0.486 29.848 30.300 0.056 0.000 0.850 254 R HN 0.394 nan 8.270 nan 0.000 0.433 255 T N 2.166 116.692 114.554 -0.047 0.000 2.684 255 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 255 T C 1.770 176.438 174.700 -0.053 0.000 1.036 255 T CA 1.436 63.537 62.100 0.002 0.000 1.148 255 T CB -0.316 68.571 68.868 0.031 0.000 0.863 255 T HN 0.159 nan 8.240 nan 0.000 0.436 256 L N 1.141 122.288 121.223 -0.127 0.000 1.989 256 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 256 L C 2.467 179.202 176.870 -0.224 0.000 1.071 256 L CA 1.609 56.360 54.840 -0.147 0.000 0.749 256 L CB -0.671 41.302 42.059 -0.145 0.000 0.890 256 L HN 0.094 nan 8.230 nan 0.000 0.431 257 V N -1.479 118.197 119.914 -0.397 0.000 2.323 257 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 257 V C 1.973 177.795 176.094 -0.455 0.000 1.041 257 V CA 1.681 63.673 62.300 -0.512 0.000 1.025 257 V CB -0.729 30.623 31.823 -0.785 0.000 0.656 257 V HN 0.435 nan 8.190 nan 0.000 0.451 258 Y N 0.263 120.503 120.300 -0.100 0.000 2.462 258 Y HA 0.524 5.074 4.550 -0.000 0.000 0.261 258 Y C 1.428 177.298 175.900 -0.050 0.000 1.146 258 Y CA 0.080 58.139 58.100 -0.068 0.000 1.283 258 Y CB -0.202 38.221 38.460 -0.062 0.000 1.090 258 Y HN 0.345 nan 8.280 nan 0.000 0.526 259 G N -0.390 108.454 108.800 0.073 0.000 2.796 259 G HA2 0.319 4.279 3.960 -0.000 0.000 0.571 259 G HA3 0.319 4.279 3.960 -0.000 0.000 0.571 259 G C 0.174 175.136 174.900 0.102 0.000 1.370 259 G CA -0.371 44.769 45.100 0.066 0.000 0.856 259 G HN 1.134 nan 8.290 nan 0.000 0.538 260 G N -1.219 107.659 108.800 0.130 0.000 2.337 260 G HA2 0.451 4.411 3.960 -0.000 0.000 0.197 260 G HA3 0.451 4.411 3.960 -0.000 0.000 0.197 260 G C -0.563 174.479 174.900 0.236 0.000 1.238 260 G CA 0.161 45.389 45.100 0.213 0.000 1.119 260 G HN 2.291 nan 8.290 nan 0.000 0.514 261 I N -0.550 120.189 120.570 0.282 0.000 2.722 261 I HA 0.766 4.936 4.170 -0.000 0.000 0.295 261 I C -1.628 174.649 176.117 0.267 0.000 1.161 261 I CA -1.251 60.192 61.300 0.238 0.000 1.032 261 I CB 1.870 40.012 38.000 0.237 0.000 1.244 261 I HN 0.815 nan 8.210 nan 0.000 0.421 262 F N 8.012 127.990 119.950 0.047 0.000 2.520 262 F HA 0.796 5.322 4.527 -0.000 0.000 0.322 262 F C -1.978 173.809 175.800 -0.022 0.000 1.103 262 F CA -0.675 57.351 58.000 0.044 0.000 0.926 262 F CB 1.515 40.545 39.000 0.050 0.000 1.154 262 F HN 0.199 nan 8.300 nan 0.000 0.453 263 L N 6.496 127.166 121.223 -0.921 0.000 2.422 263 L HA 0.451 4.791 4.340 -0.000 0.000 0.264 263 L C -1.649 174.734 176.870 -0.811 0.000 0.984 263 L CA -0.824 53.547 54.840 -0.781 0.000 0.819 263 L CB 1.865 43.586 42.059 -0.563 0.000 1.330 263 L HN 0.588 nan 8.230 nan 0.000 0.410 264 Y N 3.354 123.342 120.300 -0.520 0.000 2.516 264 Y HA 0.415 4.965 4.550 -0.000 0.000 0.329 264 Y C -2.680 173.140 175.900 -0.133 0.000 1.095 264 Y CA -2.111 55.846 58.100 -0.238 0.000 1.213 264 Y CB 0.997 39.391 38.460 -0.111 0.000 1.109 264 Y HN 0.412 nan 8.280 nan 0.000 0.630 265 P HA 0.418 nan 4.420 nan 0.000 0.277 265 P C -0.419 176.981 177.300 0.167 0.000 1.271 265 P CA -0.290 62.835 63.100 0.041 0.000 0.795 265 P CB 1.509 33.177 31.700 -0.054 0.000 1.101 266 A N 0.990 123.894 122.820 0.139 0.000 2.304 266 A HA 0.420 4.740 4.320 -0.000 0.000 0.271 266 A C 0.546 178.231 177.584 0.169 0.000 1.091 266 A CA -0.424 51.701 52.037 0.147 0.000 0.812 266 A CB -0.377 18.690 19.000 0.113 0.000 1.056 266 A HN 0.811 nan 8.150 nan 0.000 0.489 267 N N -0.366 118.422 118.700 0.146 0.000 3.455 267 N HA 0.337 5.077 4.740 -0.000 0.000 0.358 267 N C 0.652 176.211 175.510 0.082 0.000 1.580 267 N CA -0.664 52.471 53.050 0.140 0.000 0.692 267 N CB 0.904 39.474 38.487 0.138 0.000 1.978 267 N HN 0.481 nan 8.380 nan 0.000 0.651 268 K N 0.132 120.564 120.400 0.053 0.000 2.031 268 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 268 K C 1.393 177.999 176.600 0.011 0.000 1.049 268 K CA 1.129 57.434 56.287 0.030 0.000 0.939 268 K CB 0.080 32.589 32.500 0.016 0.000 0.717 268 K HN 0.321 nan 8.250 nan 0.000 0.438 269 K N 0.207 120.600 120.400 -0.012 0.000 2.155 269 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 269 K C 0.578 177.173 176.600 -0.009 0.000 1.052 269 K CA 0.659 56.930 56.287 -0.027 0.000 0.948 269 K CB 0.178 32.636 32.500 -0.070 0.000 0.728 269 K HN -0.080 nan 8.250 nan 0.000 0.448 270 S N 3.000 118.705 115.700 0.009 0.000 2.328 270 S HA 0.189 4.659 4.470 -0.000 0.000 0.204 270 S C -1.918 172.715 174.600 0.055 0.000 1.475 270 S CA -1.125 57.095 58.200 0.033 0.000 1.148 270 S CB 1.594 64.826 63.200 0.053 0.000 1.077 270 S HN 0.020 nan 8.310 nan 0.000 0.479 271 P HA -0.061 nan 4.420 nan 0.000 0.220 271 P C 0.341 177.675 177.300 0.056 0.000 1.148 271 P CA 1.053 64.185 63.100 0.054 0.000 0.803 271 P CB 0.211 31.935 31.700 0.041 0.000 0.782 272 N N -0.556 118.170 118.700 0.043 0.000 2.204 272 N HA 0.202 4.942 4.740 -0.000 0.000 0.219 272 N C 1.021 176.550 175.510 0.032 0.000 1.151 272 N CA 0.770 53.840 53.050 0.034 0.000 0.867 272 N CB 1.068 39.566 38.487 0.019 0.000 1.043 272 N HN 0.173 nan 8.380 nan 0.000 0.516 273 G N 1.346 110.180 108.800 0.057 0.000 2.728 273 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.294 273 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.294 273 G C 0.193 175.104 174.900 0.018 0.000 1.342 273 G CA 0.041 45.184 45.100 0.071 0.000 0.866 273 G HN 0.260 nan 8.290 nan 0.000 0.534 274 K N -1.176 119.182 120.400 -0.070 0.000 2.344 274 K HA 0.412 4.731 4.320 -0.000 0.000 0.200 274 K C 1.355 177.806 176.600 -0.247 0.000 1.132 274 K CA -0.149 56.032 56.287 -0.177 0.000 0.935 274 K CB -0.003 32.332 32.500 -0.274 0.000 1.089 274 K HN 0.475 nan 8.250 nan 0.000 0.496 275 L N 2.622 123.639 121.223 -0.344 0.000 2.467 275 L HA 0.137 4.477 4.340 -0.000 0.000 0.270 275 L C 0.171 176.940 176.870 -0.168 0.000 1.205 275 L CA -0.323 54.377 54.840 -0.233 0.000 0.828 275 L CB 0.358 42.316 42.059 -0.169 0.000 1.101 275 L HN 0.074 nan 8.230 nan 0.000 0.479 276 R N 0.861 121.232 120.500 -0.214 0.000 2.390 276 R HA 0.126 4.466 4.340 -0.000 0.000 0.291 276 R C 0.646 176.734 176.300 -0.353 0.000 1.070 276 R CA -0.426 55.465 56.100 -0.350 0.000 1.014 276 R CB 0.839 30.708 30.300 -0.719 0.000 1.007 276 R HN 0.441 nan 8.270 nan 0.000 0.466 277 L N 3.638 124.700 121.223 -0.269 0.000 2.044 277 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 277 L C 1.306 178.075 176.870 -0.168 0.000 1.075 277 L CA 1.739 56.478 54.840 -0.167 0.000 0.747 277 L CB -0.422 41.582 42.059 -0.092 0.000 0.903 277 L HN 0.606 nan 8.230 nan 0.000 0.435 278 L N -0.439 120.645 121.223 -0.232 0.000 2.012 278 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 278 L C 2.382 179.265 176.870 0.022 0.000 1.073 278 L CA 2.222 57.023 54.840 -0.066 0.000 0.748 278 L CB -1.533 40.535 42.059 0.014 0.000 0.891 278 L HN 0.619 nan 8.230 nan 0.000 0.431 279 Y N -3.349 116.958 120.300 0.012 0.000 2.481 279 Y HA 0.374 4.924 4.550 -0.000 0.000 0.247 279 Y C 1.692 177.613 175.900 0.036 0.000 1.151 279 Y CA -0.513 57.605 58.100 0.030 0.000 1.238 279 Y CB -0.302 38.154 38.460 -0.008 0.000 1.179 279 Y HN 0.146 nan 8.280 nan 0.000 0.524 280 E N -0.508 119.631 120.200 -0.102 0.000 2.520 280 E HA 0.065 4.415 4.350 -0.000 0.000 0.201 280 E C 1.433 178.022 176.600 -0.018 0.000 0.894 280 E CA 0.722 57.107 56.400 -0.026 0.000 1.161 280 E CB -0.258 29.407 29.700 -0.058 0.000 1.137 280 E HN 0.336 nan 8.360 nan 0.000 0.510 281 C N 1.495 120.767 119.300 -0.047 0.000 2.508 281 C HA -0.019 4.440 4.460 -0.000 0.000 0.280 281 C C 2.470 177.475 174.990 0.026 0.000 1.262 281 C CA 0.859 59.876 59.018 -0.001 0.000 1.706 281 C CB -1.214 26.514 27.740 -0.020 0.000 2.078 281 C HN 0.460 nan 8.230 nan 0.000 0.480 282 N N 1.103 119.818 118.700 0.026 0.000 2.036 282 N HA -0.144 4.596 4.740 -0.000 0.000 0.195 282 N C -1.021 174.525 175.510 0.061 0.000 1.037 282 N CA 1.590 54.678 53.050 0.064 0.000 0.855 282 N CB -0.919 37.629 38.487 0.100 0.000 1.033 282 N HN 0.408 nan 8.380 nan 0.000 0.423 283 P HA -0.173 nan 4.420 nan 0.000 0.214 283 P C 1.240 178.576 177.300 0.060 0.000 1.163 283 P CA 1.364 64.457 63.100 -0.011 0.000 0.889 283 P CB 0.064 31.743 31.700 -0.036 0.000 0.790 284 M N -1.351 118.281 119.600 0.053 0.000 2.175 284 M HA -0.060 4.419 4.480 -0.000 0.000 0.264 284 M C 2.117 178.467 176.300 0.083 0.000 1.063 284 M CA 1.719 57.057 55.300 0.062 0.000 1.119 284 M CB -2.019 30.586 32.600 0.008 0.000 1.377 284 M HN -0.109 nan 8.290 nan 0.000 0.415 285 A N -0.739 122.134 122.820 0.088 0.000 1.877 285 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 285 A C 2.183 179.832 177.584 0.107 0.000 1.186 285 A CA 1.455 53.544 52.037 0.086 0.000 0.620 285 A CB -1.180 17.870 19.000 0.083 0.000 0.822 285 A HN 0.485 nan 8.150 nan 0.000 0.443 286 Y N 0.626 120.925 120.300 -0.002 0.000 2.128 286 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 286 Y C 2.397 178.289 175.900 -0.012 0.000 1.154 286 Y CA 2.042 60.134 58.100 -0.013 0.000 1.149 286 Y CB -0.346 38.088 38.460 -0.042 0.000 0.976 286 Y HN 0.070 nan 8.280 nan 0.000 0.505 287 V N 0.168 120.155 119.914 0.121 0.000 2.295 287 V HA -0.378 3.742 4.120 -0.000 0.000 0.246 287 V C 2.441 178.520 176.094 -0.025 0.000 1.049 287 V CA 2.069 64.389 62.300 0.034 0.000 1.024 287 V CB -0.653 31.241 31.823 0.118 0.000 0.648 287 V HN 0.443 nan 8.190 nan 0.000 0.447 288 M N -0.568 119.037 119.600 0.008 0.000 2.086 288 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 288 M C 2.236 178.509 176.300 -0.044 0.000 1.067 288 M CA 1.748 57.045 55.300 -0.005 0.000 1.116 288 M CB -1.193 31.419 32.600 0.021 0.000 1.348 288 M HN 0.443 nan 8.290 nan 0.000 0.407 289 E N -0.144 120.016 120.200 -0.067 0.000 2.085 289 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 289 E C 1.946 178.465 176.600 -0.136 0.000 0.994 289 E CA 0.881 57.227 56.400 -0.090 0.000 0.801 289 E CB -0.043 29.602 29.700 -0.090 0.000 0.743 289 E HN 0.334 nan 8.360 nan 0.000 0.453 290 K N 0.038 120.302 120.400 -0.226 0.000 2.283 290 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 290 K C 1.505 178.031 176.600 -0.123 0.000 1.048 290 K CA 0.656 56.810 56.287 -0.221 0.000 0.948 290 K CB 0.114 32.409 32.500 -0.342 0.000 0.742 290 K HN 0.035 nan 8.250 nan 0.000 0.458 291 A N -0.041 122.722 122.820 -0.095 0.000 2.345 291 A HA 0.366 4.686 4.320 -0.000 0.000 0.225 291 A C 1.122 178.678 177.584 -0.047 0.000 1.243 291 A CA 0.634 52.633 52.037 -0.064 0.000 0.875 291 A CB -0.075 18.893 19.000 -0.053 0.000 0.929 291 A HN 0.301 nan 8.150 nan 0.000 0.502 292 G N -1.725 107.046 108.800 -0.047 0.000 2.136 292 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.242 292 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.242 292 G C 0.653 175.544 174.900 -0.015 0.000 0.989 292 G CA 0.353 45.436 45.100 -0.029 0.000 0.682 292 G HN 1.328 nan 8.290 nan 0.000 0.522 293 G N -1.233 107.558 108.800 -0.016 0.000 2.642 293 G HA2 0.827 4.786 3.960 -0.000 0.000 0.291 293 G HA3 0.827 4.786 3.960 -0.000 0.000 0.291 293 G C -0.172 174.730 174.900 0.003 0.000 1.345 293 G CA -0.845 44.256 45.100 0.002 0.000 1.043 293 G HN 0.412 nan 8.290 nan 0.000 0.528 294 M N -0.708 118.901 119.600 0.015 0.000 2.619 294 M HA 0.638 5.118 4.480 -0.000 0.000 0.297 294 M C -0.850 175.460 176.300 0.017 0.000 1.229 294 M CA -0.854 54.454 55.300 0.013 0.000 0.860 294 M CB 2.904 35.513 32.600 0.014 0.000 1.741 294 M HN 0.624 nan 8.290 nan 0.000 0.462 295 A N 1.336 124.163 122.820 0.013 0.000 2.530 295 A HA 0.661 4.981 4.320 -0.000 0.000 0.279 295 A C -0.912 176.671 177.584 -0.002 0.000 1.109 295 A CA -0.519 51.526 52.037 0.014 0.000 0.763 295 A CB 1.409 20.429 19.000 0.033 0.000 1.257 295 A HN 0.719 nan 8.150 nan 0.000 0.424 296 T N 0.174 114.712 114.554 -0.028 0.000 2.924 296 T HA 0.600 4.949 4.350 -0.000 0.000 0.291 296 T C 1.239 175.895 174.700 -0.073 0.000 1.045 296 T CA 0.494 62.568 62.100 -0.044 0.000 1.015 296 T CB 1.489 70.329 68.868 -0.046 0.000 1.103 296 T HN 1.141 nan 8.240 nan 0.000 0.496 297 T N -0.603 113.903 114.554 -0.080 0.000 3.060 297 T HA 0.433 4.783 4.350 -0.000 0.000 0.249 297 T C 1.526 176.120 174.700 -0.177 0.000 1.079 297 T CA 1.021 63.068 62.100 -0.089 0.000 1.013 297 T CB -0.010 68.829 68.868 -0.049 0.000 0.975 297 T HN 1.329 nan 8.240 nan 0.000 0.518 298 G N 1.946 110.588 108.800 -0.263 0.000 2.376 298 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.208 298 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.208 298 G C 0.835 175.404 174.900 -0.552 0.000 1.032 298 G CA 0.478 45.167 45.100 -0.684 0.000 0.641 298 G HN 0.642 nan 8.290 nan 0.000 0.503 299 K N 1.609 121.881 120.400 -0.213 0.000 2.308 299 K HA 0.292 4.612 4.320 -0.000 0.000 0.197 299 K C 0.734 177.327 176.600 -0.011 0.000 1.049 299 K CA 1.382 57.658 56.287 -0.018 0.000 0.991 299 K CB 0.136 32.662 32.500 0.044 0.000 0.836 299 K HN 0.692 nan 8.250 nan 0.000 0.500 300 E N -1.050 119.130 120.200 -0.032 0.000 2.429 300 E HA 0.384 4.734 4.350 -0.000 0.000 0.280 300 E C -1.652 174.940 176.600 -0.013 0.000 1.068 300 E CA -1.103 55.291 56.400 -0.010 0.000 0.837 300 E CB 0.673 30.377 29.700 0.006 0.000 1.357 300 E HN 0.051 nan 8.360 nan 0.000 0.455 301 A N 1.150 123.971 122.820 0.002 0.000 2.520 301 A HA 0.245 4.565 4.320 -0.000 0.000 0.245 301 A C 1.204 178.797 177.584 0.016 0.000 1.072 301 A CA -0.209 51.833 52.037 0.009 0.000 0.761 301 A CB 0.347 19.359 19.000 0.020 0.000 1.004 301 A HN 0.511 nan 8.150 nan 0.000 0.499 302 V N 3.095 123.019 119.914 0.016 0.000 2.278 302 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 302 V C 2.339 178.460 176.094 0.045 0.000 1.062 302 V CA 2.178 64.493 62.300 0.024 0.000 1.038 302 V CB -0.828 31.013 31.823 0.029 0.000 0.646 302 V HN 0.845 nan 8.190 nan 0.000 0.447 303 L N -0.137 121.124 121.223 0.063 0.000 2.261 303 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 303 L C 1.929 178.846 176.870 0.078 0.000 1.114 303 L CA 1.742 56.637 54.840 0.092 0.000 0.777 303 L CB -1.016 41.109 42.059 0.111 0.000 0.910 303 L HN 0.385 nan 8.230 nan 0.000 0.440 304 D N -1.292 119.140 120.400 0.054 0.000 2.348 304 D HA 0.034 4.674 4.640 -0.000 0.000 0.211 304 D C 0.604 176.924 176.300 0.033 0.000 0.998 304 D CA 0.160 54.187 54.000 0.044 0.000 0.873 304 D CB 0.377 41.198 40.800 0.034 0.000 0.925 304 D HN 0.044 nan 8.370 nan 0.000 0.524 305 V N 2.224 122.156 119.914 0.029 0.000 2.540 305 V HA -0.070 4.050 4.120 -0.000 0.000 0.297 305 V C 0.560 176.663 176.094 0.014 0.000 1.024 305 V CA -0.104 62.207 62.300 0.018 0.000 1.105 305 V CB 0.538 32.368 31.823 0.012 0.000 0.938 305 V HN -0.070 nan 8.190 nan 0.000 0.482 306 I N 9.146 129.720 120.570 0.007 0.000 2.301 306 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 306 I C -1.440 174.670 176.117 -0.012 0.000 1.046 306 I CA -1.914 59.383 61.300 -0.004 0.000 1.282 306 I CB 1.092 39.090 38.000 -0.003 0.000 1.409 306 I HN 0.522 nan 8.210 nan 0.000 0.484 307 P HA 0.175 nan 4.420 nan 0.000 0.272 307 P C 0.197 177.483 177.300 -0.023 0.000 1.230 307 P CA -0.165 62.919 63.100 -0.026 0.000 0.788 307 P CB 1.061 32.735 31.700 -0.043 0.000 0.949 308 T N -3.757 110.790 114.554 -0.012 0.000 2.969 308 T HA 0.162 4.512 4.350 -0.000 0.000 0.258 308 T C 0.005 174.708 174.700 0.005 0.000 0.962 308 T CA 0.005 62.102 62.100 -0.004 0.000 0.903 308 T CB 0.037 68.907 68.868 0.003 0.000 1.177 308 T HN 0.388 nan 8.240 nan 0.000 0.511 309 D N 1.148 121.552 120.400 0.007 0.000 2.863 309 D HA 0.321 4.961 4.640 -0.000 0.000 0.245 309 D C 1.328 177.638 176.300 0.017 0.000 1.211 309 D CA -1.001 53.016 54.000 0.028 0.000 0.888 309 D CB 1.662 42.487 40.800 0.042 0.000 1.483 309 D HN 0.299 nan 8.370 nan 0.000 0.533 310 I N 1.187 121.766 120.570 0.015 0.000 2.502 310 I HA -0.173 3.997 4.170 -0.000 0.000 0.258 310 I C 0.332 176.362 176.117 -0.145 0.000 1.172 310 I CA 1.305 62.565 61.300 -0.066 0.000 1.430 310 I CB -0.302 37.633 38.000 -0.108 0.000 1.086 310 I HN 0.270 nan 8.210 nan 0.000 0.440 311 H N 1.252 120.358 119.070 0.060 0.000 2.528 311 H HA 0.222 4.778 4.556 0.000 0.000 0.282 311 H C 0.383 175.699 175.328 -0.019 0.000 1.097 311 H CA -0.457 55.630 56.048 0.065 0.000 1.121 311 H CB 0.063 29.872 29.762 0.078 0.000 1.590 311 H HN 0.549 nan 8.280 nan 0.000 0.553 312 Q N 0.943 120.765 119.800 0.036 0.000 2.392 312 Q HA 0.160 4.500 4.340 -0.000 0.000 0.262 312 Q C -0.301 175.672 176.000 -0.045 0.000 1.003 312 Q CA -0.237 55.568 55.803 0.003 0.000 0.888 312 Q CB 1.345 30.080 28.738 -0.005 0.000 1.260 312 Q HN 0.319 nan 8.270 nan 0.000 0.435 313 R N 0.630 121.111 120.500 -0.033 0.000 2.546 313 R HA 0.752 5.092 4.340 -0.000 0.000 0.266 313 R C -0.903 175.370 176.300 -0.044 0.000 1.086 313 R CA -0.169 55.899 56.100 -0.054 0.000 1.160 313 R CB 1.352 31.631 30.300 -0.035 0.000 1.138 313 R HN 0.801 nan 8.270 nan 0.000 0.567 314 A N 1.635 124.427 122.820 -0.048 0.000 2.532 314 A HA 0.429 4.749 4.320 -0.000 0.000 0.296 314 A C -2.701 174.874 177.584 -0.014 0.000 1.058 314 A CA -1.500 50.521 52.037 -0.026 0.000 0.729 314 A CB 1.540 20.521 19.000 -0.032 0.000 1.285 314 A HN 0.460 nan 8.150 nan 0.000 0.396 315 P HA 0.435 nan 4.420 nan 0.000 0.274 315 P C -0.623 176.669 177.300 -0.013 0.000 1.237 315 P CA -0.148 62.961 63.100 0.015 0.000 0.793 315 P CB 1.703 33.416 31.700 0.022 0.000 0.977 316 V N 3.164 123.063 119.914 -0.024 0.000 2.817 316 V HA 0.464 4.583 4.120 -0.000 0.000 0.303 316 V C -1.487 174.523 176.094 -0.140 0.000 1.151 316 V CA -0.674 61.600 62.300 -0.044 0.000 0.929 316 V CB 1.768 33.612 31.823 0.037 0.000 1.030 316 V HN 0.246 nan 8.190 nan 0.000 0.427 317 I N 7.945 128.408 120.570 -0.178 0.000 2.468 317 I HA 0.728 4.898 4.170 -0.000 0.000 0.285 317 I C -0.590 175.455 176.117 -0.121 0.000 1.039 317 I CA -0.249 60.875 61.300 -0.294 0.000 1.074 317 I CB 1.654 39.303 38.000 -0.584 0.000 1.228 317 I HN 0.661 nan 8.210 nan 0.000 0.436 318 L N 3.951 125.164 121.223 -0.016 0.000 2.403 318 L HA 1.180 5.520 4.340 -0.000 0.000 0.253 318 L C 0.093 177.021 176.870 0.096 0.000 1.045 318 L CA -0.405 54.469 54.840 0.056 0.000 0.845 318 L CB 1.564 43.687 42.059 0.106 0.000 1.447 318 L HN 0.787 nan 8.230 nan 0.000 0.411 319 G N -0.757 108.090 108.800 0.078 0.000 2.250 319 G HA2 0.132 4.092 3.960 -0.000 0.000 0.252 319 G HA3 0.132 4.092 3.960 -0.000 0.000 0.252 319 G C -1.052 173.889 174.900 0.069 0.000 1.325 319 G CA -0.402 44.750 45.100 0.086 0.000 1.091 319 G HN 0.871 nan 8.290 nan 0.000 0.476 320 S N 2.585 118.337 115.700 0.087 0.000 2.558 320 S HA 0.292 4.762 4.470 -0.000 0.000 0.293 320 S C -1.124 173.521 174.600 0.076 0.000 1.292 320 S CA 0.387 58.634 58.200 0.079 0.000 1.063 320 S CB 1.418 64.683 63.200 0.107 0.000 0.831 320 S HN 0.441 nan 8.310 nan 0.000 0.499 321 P HA -0.127 nan 4.420 nan 0.000 0.214 321 P C 0.736 178.074 177.300 0.063 0.000 1.163 321 P CA 1.097 64.225 63.100 0.048 0.000 0.889 321 P CB 0.057 31.777 31.700 0.035 0.000 0.790 322 D N -1.110 119.336 120.400 0.076 0.000 2.182 322 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 322 D C 1.523 177.897 176.300 0.123 0.000 0.986 322 D CA 1.120 55.175 54.000 0.092 0.000 0.847 322 D CB -0.720 40.140 40.800 0.099 0.000 0.942 322 D HN 0.182 nan 8.370 nan 0.000 0.467 323 D N -0.631 119.859 120.400 0.150 0.000 2.137 323 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 323 D C 2.266 178.635 176.300 0.115 0.000 0.970 323 D CA 0.366 54.485 54.000 0.199 0.000 0.837 323 D CB -0.176 40.783 40.800 0.265 0.000 0.981 323 D HN 0.072 nan 8.370 nan 0.000 0.475 324 V N 1.096 121.050 119.914 0.067 0.000 2.358 324 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 324 V C 2.476 178.593 176.094 0.038 0.000 1.047 324 V CA 0.936 63.247 62.300 0.019 0.000 1.035 324 V CB -0.373 31.459 31.823 0.016 0.000 0.658 324 V HN 0.135 nan 8.190 nan 0.000 0.452 325 L N 0.160 121.410 121.223 0.045 0.000 2.042 325 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 325 L C 2.492 179.382 176.870 0.034 0.000 1.076 325 L CA 2.051 56.914 54.840 0.038 0.000 0.749 325 L CB -0.929 41.156 42.059 0.043 0.000 0.893 325 L HN 0.466 nan 8.230 nan 0.000 0.432 326 E N -1.577 118.661 120.200 0.063 0.000 2.106 326 E HA -0.273 4.076 4.350 -0.000 0.000 0.192 326 E C 2.238 178.838 176.600 -0.001 0.000 0.984 326 E CA 0.958 57.411 56.400 0.088 0.000 0.806 326 E CB -0.194 29.631 29.700 0.208 0.000 0.750 326 E HN 0.403 nan 8.360 nan 0.000 0.458 327 F N 1.330 121.067 119.950 -0.355 0.000 2.102 327 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 327 F C 1.876 177.536 175.800 -0.234 0.000 1.105 327 F CA 1.309 58.925 58.000 -0.639 0.000 1.239 327 F CB -0.252 38.242 39.000 -0.844 0.000 0.991 327 F HN -0.010 nan 8.300 nan 0.000 0.474 328 L N 0.138 121.273 121.223 -0.146 0.000 2.079 328 L HA -0.268 4.071 4.340 -0.000 0.000 0.210 328 L C 2.484 179.292 176.870 -0.103 0.000 1.081 328 L CA 1.619 56.386 54.840 -0.122 0.000 0.752 328 L CB -0.723 41.328 42.059 -0.014 0.000 0.896 328 L HN 0.133 nan 8.230 nan 0.000 0.433 329 K N -0.457 119.895 120.400 -0.079 0.000 2.057 329 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 329 K C 2.028 178.590 176.600 -0.063 0.000 1.049 329 K CA 1.174 57.436 56.287 -0.041 0.000 0.931 329 K CB -0.133 32.363 32.500 -0.008 0.000 0.714 329 K HN 0.119 nan 8.250 nan 0.000 0.440 330 V N 0.407 120.244 119.914 -0.129 0.000 2.427 330 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 330 V C 1.965 177.950 176.094 -0.181 0.000 1.051 330 V CA 1.502 63.730 62.300 -0.120 0.000 1.048 330 V CB -0.527 31.202 31.823 -0.158 0.000 0.666 330 V HN 0.273 nan 8.190 nan 0.000 0.456 331 Y N 1.443 121.423 120.300 -0.533 0.000 2.181 331 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 331 Y C 2.496 178.297 175.900 -0.165 0.000 1.146 331 Y CA 2.114 59.931 58.100 -0.471 0.000 1.164 331 Y CB -0.079 38.026 38.460 -0.591 0.000 0.982 331 Y HN 0.378 nan 8.280 nan 0.000 0.515 332 E N -0.119 120.058 120.200 -0.038 0.000 2.106 332 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 332 E C 2.080 178.640 176.600 -0.067 0.000 0.984 332 E CA 1.085 57.461 56.400 -0.040 0.000 0.806 332 E CB -0.164 29.541 29.700 0.009 0.000 0.750 332 E HN 0.342 nan 8.360 nan 0.000 0.458 333 K N 0.450 120.833 120.400 -0.028 0.000 2.211 333 K HA -0.171 4.148 4.320 -0.000 0.000 0.204 333 K C 0.746 177.264 176.600 -0.137 0.000 1.047 333 K CA 1.204 57.463 56.287 -0.047 0.000 0.935 333 K CB 0.011 32.514 32.500 0.005 0.000 0.728 333 K HN 0.183 nan 8.250 nan 0.000 0.452 334 H N -0.768 118.169 119.070 -0.222 0.000 2.507 334 H HA 0.273 4.829 4.556 -0.000 0.000 0.294 334 H C -0.619 174.540 175.328 -0.282 0.000 1.064 334 H CA -0.280 55.624 56.048 -0.239 0.000 1.138 334 H CB 0.606 30.200 29.762 -0.279 0.000 1.515 334 H HN -0.014 nan 8.280 nan 0.000 0.547 335 S N 0.000 115.605 115.700 -0.159 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 335 S CB 0.000 63.089 63.200 -0.185 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517