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 2wlo_1_B DATA FIRST_RESID 23 DATA SEQUENCE ITRLGXXXXX WLDDHYHDLL TVSWPVFITL ITGLYLVTNA LFALAYLACG DATA SEQUENCE DVIENARPGS FTDAFFFSVQ TMATIGYGKL IPIGPLANTL VTLEALCGML DATA SEQUENCE GLAVAASLIY ARFTRPTAGV LFSSRMVISD FEGKPTLMMR LANLRIEQII DATA SEQUENCE EADVHLVLVR SEISQEGMVF RRFHDLTLTR SRSPIFSLSW TVMHPIDHHS DATA SEQUENCE PIYGETDETL RNSHSEFLVL FTGHHEAFAQ NVHARHAYSC DEIIWGGHFV DATA SEQUENCE DVFTTLPDGR RALDLGKFHE IAQHHHH 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.117 176.117 0.000 0.000 1.063 23 I CA 0.000 61.300 61.300 0.000 0.000 1.566 23 I CB 0.000 38.000 38.000 0.000 0.000 1.214 24 T N 5.154 119.708 114.554 0.000 0.000 2.738 24 T HA 0.275 4.626 4.350 0.002 0.000 0.294 24 T C 0.147 174.847 174.700 -0.000 0.000 0.914 24 T CA -0.313 61.787 62.100 0.000 0.000 1.052 24 T CB -0.165 68.703 68.868 0.000 0.000 0.897 24 T HN 0.310 nan 8.240 nan 0.000 0.522 25 R N 3.317 123.817 120.500 0.000 0.000 2.242 25 R HA 0.270 4.611 4.340 0.002 0.000 0.334 25 R C -0.307 175.993 176.300 -0.000 0.000 1.071 25 R CA -0.308 55.792 56.100 -0.000 0.000 0.922 25 R CB 0.223 30.523 30.300 0.000 0.000 1.023 25 R HN 0.557 nan 8.270 nan 0.000 0.458 26 L N 3.484 124.707 121.223 -0.000 0.000 2.288 26 L HA 0.545 4.886 4.340 0.002 0.000 0.283 26 L C 0.701 177.571 176.870 -0.001 0.000 1.072 26 L CA -0.302 54.538 54.840 -0.001 0.000 0.862 26 L CB 0.940 42.999 42.059 -0.001 0.000 1.245 26 L HN 0.855 nan 8.230 nan 0.000 0.432 34 L N 1.425 122.675 121.223 0.045 0.000 2.766 34 L HA 0.184 4.525 4.340 0.002 0.000 0.242 34 L C 1.625 178.540 176.870 0.075 0.000 1.136 34 L CA 0.755 55.632 54.840 0.062 0.000 0.933 34 L CB 0.373 42.452 42.059 0.033 0.000 1.241 34 L HN 0.325 nan 8.230 nan 0.000 0.522 35 D N 1.166 121.602 120.400 0.060 0.000 2.092 35 D HA -0.226 4.415 4.640 0.002 0.000 0.193 35 D C 1.016 177.382 176.300 0.109 0.000 0.994 35 D CA 1.495 55.530 54.000 0.058 0.000 0.828 35 D CB 0.262 41.080 40.800 0.030 0.000 0.963 35 D HN 0.075 nan 8.370 nan 0.000 0.450 36 D N -0.859 119.612 120.400 0.118 0.000 3.123 36 D HA -0.011 4.630 4.640 0.002 0.000 0.305 36 D C 1.459 177.886 176.300 0.212 0.000 1.373 36 D CA -0.210 53.874 54.000 0.141 0.000 0.889 36 D CB -0.358 40.451 40.800 0.016 0.000 1.070 36 D HN 0.370 nan 8.370 nan 0.000 0.494 37 H N -0.136 119.003 119.070 0.115 0.000 2.289 37 H HA -0.249 4.308 4.556 0.001 0.000 0.296 37 H C 1.319 176.753 175.328 0.175 0.000 1.091 37 H CA 1.307 57.433 56.048 0.130 0.000 1.274 37 H CB -0.846 28.986 29.762 0.116 0.000 1.364 37 H HN 0.338 nan 8.280 nan 0.000 0.490 38 Y N 2.281 122.082 120.300 -0.832 0.000 2.114 38 Y HA -0.227 4.324 4.550 0.002 0.000 0.284 38 Y C 3.260 179.054 175.900 -0.177 0.000 1.143 38 Y CA 2.049 59.813 58.100 -0.560 0.000 1.135 38 Y CB -1.015 37.149 38.460 -0.494 0.000 0.980 38 Y HN 0.439 nan 8.280 nan 0.000 0.499 39 H N 0.199 119.119 119.070 -0.251 0.000 2.289 39 H HA -0.188 4.369 4.556 0.001 0.000 0.296 39 H C 1.524 176.710 175.328 -0.236 0.000 1.091 39 H CA 2.306 58.197 56.048 -0.262 0.000 1.274 39 H CB -0.478 29.224 29.762 -0.101 0.000 1.364 39 H HN 0.361 nan 8.280 nan 0.000 0.490 40 D N 0.841 121.281 120.400 0.067 0.000 2.133 40 D HA -0.147 4.494 4.640 0.002 0.000 0.195 40 D C 2.699 178.921 176.300 -0.131 0.000 0.997 40 D CA 0.979 54.990 54.000 0.019 0.000 0.840 40 D CB -0.494 40.373 40.800 0.113 0.000 0.947 40 D HN 0.393 nan 8.370 nan 0.000 0.452 41 L N 0.031 121.174 121.223 -0.133 0.000 2.141 41 L HA -0.094 4.247 4.340 0.002 0.000 0.209 41 L C 2.329 179.015 176.870 -0.307 0.000 1.094 41 L CA 0.571 55.357 54.840 -0.090 0.000 0.763 41 L CB -0.137 41.932 42.059 0.017 0.000 0.908 41 L HN 0.061 nan 8.230 nan 0.000 0.437 42 L N -1.535 119.399 121.223 -0.483 0.000 2.341 42 L HA -0.045 4.296 4.340 0.002 0.000 0.214 42 L C 2.166 178.710 176.870 -0.544 0.000 1.115 42 L CA 0.692 55.186 54.840 -0.577 0.000 0.820 42 L CB -0.414 41.268 42.059 -0.628 0.000 0.944 42 L HN 0.192 nan 8.230 nan 0.000 0.452 43 T N -0.852 113.394 114.554 -0.513 0.000 3.044 43 T HA 0.069 4.420 4.350 0.002 0.000 0.255 43 T C 0.984 175.506 174.700 -0.297 0.000 1.073 43 T CA 0.009 61.843 62.100 -0.443 0.000 1.125 43 T CB 0.251 68.788 68.868 -0.551 0.000 0.908 43 T HN -0.112 nan 8.240 nan 0.000 0.480 44 V N 3.480 123.243 119.914 -0.253 0.000 2.999 44 V HA 0.122 4.243 4.120 0.002 0.000 0.307 44 V C 0.840 176.807 176.094 -0.211 0.000 1.084 44 V CA -0.511 61.697 62.300 -0.153 0.000 1.155 44 V CB 0.890 32.684 31.823 -0.049 0.000 0.975 44 V HN 0.588 nan 8.190 nan 0.000 0.490 45 S N 3.021 118.662 115.700 -0.099 0.000 2.564 45 S HA 0.062 4.533 4.470 0.002 0.000 0.278 45 S C 0.632 175.238 174.600 0.010 0.000 1.333 45 S CA -0.297 57.865 58.200 -0.063 0.000 1.048 45 S CB 0.155 63.370 63.200 0.026 0.000 0.900 45 S HN 0.654 nan 8.310 nan 0.000 0.505 46 W N 2.317 123.654 121.300 0.062 0.000 2.290 46 W HA -0.072 4.589 4.660 0.001 0.000 0.323 46 W C -0.892 175.722 176.519 0.159 0.000 1.260 46 W CA 1.824 59.245 57.345 0.128 0.000 1.266 46 W CB -1.900 27.614 29.460 0.090 0.000 1.149 46 W HN 0.616 nan 8.180 nan 0.000 0.482 47 P HA -0.257 nan 4.420 nan 0.000 0.216 47 P C 1.623 179.032 177.300 0.181 0.000 1.167 47 P CA 2.526 65.754 63.100 0.214 0.000 0.914 47 P CB -0.420 31.368 31.700 0.147 0.000 0.793 48 V N -1.048 118.956 119.914 0.149 0.000 2.287 48 V HA -0.263 3.857 4.120 0.002 0.000 0.248 48 V C 2.258 178.432 176.094 0.133 0.000 1.053 48 V CA 2.001 64.368 62.300 0.112 0.000 1.027 48 V CB -1.465 30.405 31.823 0.079 0.000 0.646 48 V HN 0.012 nan 8.190 nan 0.000 0.447 49 F N 0.922 120.884 119.950 0.021 0.000 2.091 49 F HA -0.233 4.295 4.527 0.002 0.000 0.299 49 F C 2.139 177.992 175.800 0.089 0.000 1.103 49 F CA 1.895 59.901 58.000 0.010 0.000 1.228 49 F CB -0.355 38.587 39.000 -0.096 0.000 0.984 49 F HN 0.080 nan 8.300 nan 0.000 0.477 50 I N -0.379 120.247 120.570 0.094 0.000 2.208 50 I HA -0.331 3.840 4.170 0.002 0.000 0.245 50 I C 2.263 178.348 176.117 -0.053 0.000 1.097 50 I CA 1.721 63.012 61.300 -0.015 0.000 1.363 50 I CB -1.173 36.917 38.000 0.150 0.000 1.051 50 I HN 0.174 nan 8.210 nan 0.000 0.413 51 T N 1.693 116.255 114.554 0.014 0.000 2.652 51 T HA -0.168 4.183 4.350 0.002 0.000 0.267 51 T C 2.005 176.699 174.700 -0.010 0.000 1.039 51 T CA 1.392 63.504 62.100 0.020 0.000 1.153 51 T CB -0.461 68.433 68.868 0.043 0.000 0.863 51 T HN 0.227 nan 8.240 nan 0.000 0.428 52 L N 0.306 121.506 121.223 -0.039 0.000 1.997 52 L HA -0.166 4.175 4.340 0.002 0.000 0.216 52 L C 2.579 179.402 176.870 -0.077 0.000 1.074 52 L CA 1.567 56.379 54.840 -0.047 0.000 0.763 52 L CB -0.666 41.362 42.059 -0.053 0.000 0.890 52 L HN 0.296 nan 8.230 nan 0.000 0.434 53 I N -0.658 119.788 120.570 -0.206 0.000 2.118 53 I HA -0.341 3.830 4.170 0.002 0.000 0.241 53 I C 2.554 178.660 176.117 -0.018 0.000 1.070 53 I CA 1.969 63.160 61.300 -0.182 0.000 1.327 53 I CB -0.638 37.151 38.000 -0.353 0.000 1.034 53 I HN 0.363 nan 8.210 nan 0.000 0.405 54 T N 0.582 115.138 114.554 0.004 0.000 2.607 54 T HA -0.196 4.155 4.350 0.002 0.000 0.267 54 T C 1.895 176.691 174.700 0.160 0.000 1.049 54 T CA 1.657 63.834 62.100 0.129 0.000 1.162 54 T CB -1.108 67.820 68.868 0.101 0.000 0.863 54 T HN 0.603 nan 8.240 nan 0.000 0.424 55 G N 2.020 110.873 108.800 0.088 0.000 2.586 55 G HA2 -0.255 3.706 3.960 0.002 0.000 0.218 55 G HA3 -0.255 3.706 3.960 0.002 0.000 0.218 55 G C 1.509 176.465 174.900 0.093 0.000 1.216 55 G CA 1.267 46.413 45.100 0.078 0.000 0.786 55 G HN 0.412 nan 8.290 nan 0.000 0.583 56 L N -0.243 121.032 121.223 0.086 0.000 2.021 56 L HA -0.169 4.172 4.340 0.002 0.000 0.215 56 L C 2.485 179.443 176.870 0.148 0.000 1.074 56 L CA 2.247 57.146 54.840 0.098 0.000 0.760 56 L CB -1.169 40.936 42.059 0.077 0.000 0.889 56 L HN 0.391 nan 8.230 nan 0.000 0.433 57 Y N -0.116 120.200 120.300 0.026 0.000 2.030 57 Y HA -0.285 4.266 4.550 0.001 0.000 0.274 57 Y C 2.341 178.283 175.900 0.070 0.000 1.153 57 Y CA 2.309 60.425 58.100 0.027 0.000 1.115 57 Y CB -0.770 37.694 38.460 0.008 0.000 0.969 57 Y HN 0.223 nan 8.280 nan 0.000 0.488 58 L N -1.107 120.085 121.223 -0.052 0.000 1.989 58 L HA -0.267 4.074 4.340 0.002 0.000 0.211 58 L C 2.448 179.383 176.870 0.107 0.000 1.071 58 L CA 1.568 56.397 54.840 -0.018 0.000 0.749 58 L CB -1.337 40.774 42.059 0.086 0.000 0.890 58 L HN 0.142 nan 8.230 nan 0.000 0.431 59 V N 0.552 120.526 119.914 0.100 0.000 2.222 59 V HA -0.398 3.723 4.120 0.002 0.000 0.252 59 V C 2.854 179.030 176.094 0.136 0.000 1.060 59 V CA 2.873 65.240 62.300 0.112 0.000 1.027 59 V CB -1.250 30.623 31.823 0.083 0.000 0.644 59 V HN 0.760 nan 8.190 nan 0.000 0.448 60 T N -1.689 112.937 114.554 0.121 0.000 2.759 60 T HA -0.252 4.099 4.350 0.002 0.000 0.269 60 T C 1.748 176.583 174.700 0.224 0.000 1.042 60 T CA 1.853 64.056 62.100 0.171 0.000 1.140 60 T CB -0.586 68.390 68.868 0.181 0.000 0.864 60 T HN 0.455 nan 8.240 nan 0.000 0.455 61 N N 1.988 120.730 118.700 0.070 0.000 2.120 61 N HA 0.002 4.743 4.740 0.002 0.000 0.188 61 N C 2.351 177.965 175.510 0.174 0.000 1.024 61 N CA 1.568 54.586 53.050 -0.055 0.000 0.852 61 N CB -0.711 37.447 38.487 -0.549 0.000 1.003 61 N HN 0.642 nan 8.380 nan 0.000 0.424 62 A N 1.747 124.798 122.820 0.385 0.000 1.883 62 A HA -0.103 4.217 4.320 0.002 0.000 0.217 62 A C 2.459 180.295 177.584 0.420 0.000 1.186 62 A CA 0.998 53.386 52.037 0.585 0.000 0.624 62 A CB -0.890 18.425 19.000 0.524 0.000 0.822 62 A HN 0.213 nan 8.150 nan 0.000 0.444 63 L N -2.190 119.185 121.223 0.254 0.000 1.990 63 L HA -0.248 4.093 4.340 0.002 0.000 0.213 63 L C 2.571 179.492 176.870 0.085 0.000 1.072 63 L CA 1.920 56.835 54.840 0.125 0.000 0.755 63 L CB -0.635 41.451 42.059 0.046 0.000 0.889 63 L HN 0.422 nan 8.230 nan 0.000 0.432 64 F N -0.343 119.641 119.950 0.056 0.000 2.134 64 F HA -0.255 4.272 4.527 0.001 0.000 0.299 64 F C 2.564 178.428 175.800 0.107 0.000 1.097 64 F CA 1.328 59.329 58.000 0.002 0.000 1.264 64 F CB -0.536 38.468 39.000 0.007 0.000 1.001 64 F HN 0.044 nan 8.300 nan 0.000 0.479 65 A N 0.002 123.064 122.820 0.404 0.000 1.873 65 A HA -0.226 4.095 4.320 0.002 0.000 0.218 65 A C 2.056 179.862 177.584 0.371 0.000 1.193 65 A CA 1.826 54.099 52.037 0.393 0.000 0.629 65 A CB -1.126 17.955 19.000 0.136 0.000 0.826 65 A HN 0.274 nan 8.150 nan 0.000 0.447 66 L N -0.366 121.061 121.223 0.340 0.000 2.043 66 L HA -0.196 4.145 4.340 0.002 0.000 0.212 66 L C 3.033 179.968 176.870 0.110 0.000 1.075 66 L CA 2.019 56.996 54.840 0.228 0.000 0.752 66 L CB -1.084 41.067 42.059 0.153 0.000 0.891 66 L HN 0.427 nan 8.230 nan 0.000 0.432 67 A N -1.641 121.181 122.820 0.004 0.000 1.917 67 A HA -0.270 4.050 4.320 0.002 0.000 0.219 67 A C 2.243 179.778 177.584 -0.082 0.000 1.182 67 A CA 1.873 53.830 52.037 -0.134 0.000 0.633 67 A CB -0.949 17.838 19.000 -0.356 0.000 0.819 67 A HN 0.461 nan 8.150 nan 0.000 0.448 68 Y N -0.182 120.193 120.300 0.126 0.000 2.109 68 Y HA -0.136 4.415 4.550 0.001 0.000 0.285 68 Y C 2.366 178.315 175.900 0.082 0.000 1.131 68 Y CA 1.354 59.527 58.100 0.122 0.000 1.121 68 Y CB -0.361 38.200 38.460 0.169 0.000 0.987 68 Y HN 0.149 nan 8.280 nan 0.000 0.495 69 L N -0.458 120.923 121.223 0.263 0.000 2.043 69 L HA -0.334 4.007 4.340 0.002 0.000 0.212 69 L C 2.752 179.690 176.870 0.114 0.000 1.075 69 L CA 1.157 56.101 54.840 0.172 0.000 0.752 69 L CB -1.070 41.103 42.059 0.190 0.000 0.891 69 L HN 0.294 nan 8.230 nan 0.000 0.432 70 A N -0.521 122.355 122.820 0.092 0.000 1.927 70 A HA -0.296 4.025 4.320 0.002 0.000 0.220 70 A C 2.398 180.009 177.584 0.044 0.000 1.185 70 A CA 2.309 54.375 52.037 0.048 0.000 0.639 70 A CB -1.240 17.769 19.000 0.015 0.000 0.820 70 A HN 0.595 nan 8.150 nan 0.000 0.451 71 C N -1.946 117.389 119.300 0.059 0.000 2.446 71 C HA 0.406 4.867 4.460 0.002 0.000 0.277 71 C C 1.567 176.591 174.990 0.057 0.000 1.275 71 C CA 0.484 59.536 59.018 0.057 0.000 1.727 71 C CB -1.570 26.219 27.740 0.081 0.000 2.010 71 C HN 1.496 nan 8.230 nan 0.000 0.486 72 G N 1.182 110.024 108.800 0.071 0.000 3.436 72 G HA2 0.082 4.042 3.960 0.002 0.000 0.685 72 G HA3 0.082 4.042 3.960 0.002 0.000 0.685 72 G C -0.581 174.343 174.900 0.040 0.000 1.039 72 G CA -0.175 44.958 45.100 0.054 0.000 0.879 72 G HN 0.411 nan 8.290 nan 0.000 0.478 73 D N -0.814 119.605 120.400 0.032 0.000 2.686 73 D HA -0.205 4.435 4.640 0.002 0.000 0.235 73 D C 1.592 177.884 176.300 -0.014 0.000 1.160 73 D CA 1.745 55.746 54.000 0.002 0.000 0.645 73 D CB -1.384 39.417 40.800 0.003 0.000 1.039 73 D HN 1.571 nan 8.370 nan 0.000 0.423 74 V N -2.301 117.605 119.914 -0.014 0.000 3.444 74 V HA 0.317 4.438 4.120 0.002 0.000 0.308 74 V C 0.911 176.923 176.094 -0.136 0.000 1.371 74 V CA -0.193 62.092 62.300 -0.025 0.000 1.141 74 V CB -0.061 31.797 31.823 0.058 0.000 1.037 74 V HN 0.207 nan 8.190 nan 0.000 0.433 75 I N 0.961 121.399 120.570 -0.221 0.000 2.418 75 I HA 0.464 4.635 4.170 0.002 0.000 0.287 75 I C 0.102 176.061 176.117 -0.262 0.000 1.008 75 I CA -0.699 60.355 61.300 -0.409 0.000 1.104 75 I CB 1.947 39.507 38.000 -0.734 0.000 1.264 75 I HN -0.006 nan 8.210 nan 0.000 0.438 76 E N 6.041 126.108 120.200 -0.222 0.000 2.481 76 E HA -0.070 4.280 4.350 0.002 0.000 0.263 76 E C 0.434 176.965 176.600 -0.115 0.000 0.992 76 E CA 0.907 57.231 56.400 -0.128 0.000 0.938 76 E CB 0.170 29.816 29.700 -0.090 0.000 0.933 76 E HN 0.533 nan 8.360 nan 0.000 0.453 77 N N 0.607 119.265 118.700 -0.070 0.000 2.693 77 N HA -0.253 4.488 4.740 0.002 0.000 0.249 77 N C -1.287 174.193 175.510 -0.049 0.000 1.119 77 N CA 1.055 54.076 53.050 -0.048 0.000 0.717 77 N CB -1.222 37.244 38.487 -0.035 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.660 123.439 122.820 -0.068 0.000 2.276 78 A HA 0.480 4.801 4.320 0.002 0.000 0.316 78 A C 0.606 178.178 177.584 -0.020 0.000 1.229 78 A CA -0.542 51.464 52.037 -0.051 0.000 0.851 78 A CB 0.781 19.721 19.000 -0.101 0.000 1.165 78 A HN 0.212 nan 8.150 nan 0.000 0.513 79 R N 2.531 123.034 120.500 0.006 0.000 2.486 79 R HA 0.095 4.436 4.340 0.002 0.000 0.303 79 R C -2.382 173.931 176.300 0.022 0.000 0.958 79 R CA -0.877 55.233 56.100 0.017 0.000 1.077 79 R CB -0.276 30.044 30.300 0.034 0.000 0.921 79 R HN 0.444 nan 8.270 nan 0.000 0.406 80 P HA -0.088 nan 4.420 nan 0.000 0.260 80 P C 0.425 177.749 177.300 0.039 0.000 1.172 80 P CA 0.870 63.982 63.100 0.021 0.000 0.760 80 P CB 0.478 32.188 31.700 0.017 0.000 0.773 81 G N 2.445 111.274 108.800 0.049 0.000 2.341 81 G HA2 -0.218 3.742 3.960 0.002 0.000 0.292 81 G HA3 -0.218 3.742 3.960 0.002 0.000 0.292 81 G C 0.156 175.113 174.900 0.094 0.000 1.021 81 G CA 0.407 45.549 45.100 0.070 0.000 0.905 81 G HN 0.799 nan 8.290 nan 0.000 0.508 82 S N -1.007 114.754 115.700 0.102 0.000 2.456 82 S HA 0.627 5.097 4.470 0.002 0.000 0.316 82 S C 0.837 175.545 174.600 0.181 0.000 1.089 82 S CA -0.073 58.206 58.200 0.132 0.000 1.101 82 S CB 1.546 64.808 63.200 0.102 0.000 0.995 82 S HN 0.896 nan 8.310 nan 0.000 0.468 83 F N 4.657 124.651 119.950 0.073 0.000 2.134 83 F HA -0.032 4.495 4.527 0.001 0.000 0.299 83 F C 2.166 178.040 175.800 0.122 0.000 1.097 83 F CA 2.259 60.312 58.000 0.088 0.000 1.264 83 F CB -0.985 38.040 39.000 0.041 0.000 1.001 83 F HN 0.688 nan 8.300 nan 0.000 0.479 84 T N 0.563 115.163 114.554 0.078 0.000 2.570 84 T HA -0.270 4.081 4.350 0.002 0.000 0.266 84 T C 1.393 176.184 174.700 0.153 0.000 1.071 84 T CA 1.989 64.121 62.100 0.053 0.000 1.172 84 T CB -0.693 68.313 68.868 0.231 0.000 0.864 84 T HN 0.254 nan 8.240 nan 0.000 0.421 85 D N 1.440 121.949 120.400 0.182 0.000 2.116 85 D HA -0.086 4.555 4.640 0.002 0.000 0.193 85 D C 2.352 178.735 176.300 0.139 0.000 0.998 85 D CA 1.468 55.578 54.000 0.183 0.000 0.836 85 D CB -0.695 40.163 40.800 0.097 0.000 0.951 85 D HN 0.443 nan 8.370 nan 0.000 0.449 86 A N 0.068 122.919 122.820 0.050 0.000 1.883 86 A HA -0.171 4.150 4.320 0.002 0.000 0.217 86 A C 2.147 179.743 177.584 0.021 0.000 1.186 86 A CA 1.348 53.418 52.037 0.056 0.000 0.624 86 A CB -1.080 17.973 19.000 0.088 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 F N -0.407 119.296 119.950 -0.412 0.000 2.075 87 F HA -0.170 4.359 4.527 0.002 0.000 0.297 87 F C 1.992 177.596 175.800 -0.327 0.000 1.113 87 F CA 1.941 59.611 58.000 -0.551 0.000 1.218 87 F CB -0.458 37.924 39.000 -1.030 0.000 0.984 87 F HN 0.223 nan 8.300 nan 0.000 0.472 88 F N -0.753 119.200 119.950 0.004 0.000 2.134 88 F HA -0.206 4.322 4.527 0.001 0.000 0.299 88 F C 2.320 178.063 175.800 -0.094 0.000 1.097 88 F CA 1.474 59.448 58.000 -0.043 0.000 1.264 88 F CB -0.897 38.166 39.000 0.106 0.000 1.001 88 F HN 0.120 nan 8.300 nan 0.000 0.479 89 F N 0.636 120.592 119.950 0.009 0.000 2.091 89 F HA -0.301 4.226 4.527 0.001 0.000 0.299 89 F C 2.693 178.382 175.800 -0.185 0.000 1.103 89 F CA 1.710 59.651 58.000 -0.099 0.000 1.228 89 F CB -1.054 37.839 39.000 -0.179 0.000 0.984 89 F HN -0.045 nan 8.300 nan 0.000 0.477 90 S N -0.050 115.453 115.700 -0.328 0.000 2.374 90 S HA -0.197 4.274 4.470 0.002 0.000 0.227 90 S C 2.305 176.610 174.600 -0.492 0.000 1.037 90 S CA 2.157 60.123 58.200 -0.390 0.000 1.024 90 S CB -1.207 61.890 63.200 -0.171 0.000 0.861 90 S HN 0.480 nan 8.310 nan 0.000 0.456 91 V N 0.582 120.191 119.914 -0.508 0.000 2.307 91 V HA -0.131 3.989 4.120 0.002 0.000 0.245 91 V C 2.306 178.232 176.094 -0.280 0.000 1.045 91 V CA 1.977 64.041 62.300 -0.393 0.000 1.024 91 V CB -1.396 30.205 31.823 -0.370 0.000 0.651 91 V HN 0.608 nan 8.190 nan 0.000 0.449 92 Q N 0.120 119.756 119.800 -0.274 0.000 2.181 92 Q HA -0.187 4.154 4.340 0.002 0.000 0.205 92 Q C 2.345 178.122 176.000 -0.370 0.000 0.980 92 Q CA 2.126 57.756 55.803 -0.287 0.000 0.862 92 Q CB -0.546 28.077 28.738 -0.193 0.000 0.905 92 Q HN 0.724 nan 8.270 nan 0.000 0.429 93 T N 0.361 114.596 114.554 -0.532 0.000 2.894 93 T HA 0.005 4.356 4.350 0.002 0.000 0.258 93 T C 1.654 176.146 174.700 -0.347 0.000 1.043 93 T CA 0.532 62.323 62.100 -0.515 0.000 1.141 93 T CB 0.001 68.393 68.868 -0.794 0.000 0.873 93 T HN 0.221 nan 8.240 nan 0.000 0.449 94 M N 0.347 119.739 119.600 -0.346 0.000 2.236 94 M HA 0.150 4.631 4.480 0.002 0.000 0.266 94 M C 2.123 178.324 176.300 -0.166 0.000 1.070 94 M CA 1.346 56.484 55.300 -0.271 0.000 1.137 94 M CB -0.160 32.262 32.600 -0.296 0.000 1.378 94 M HN 0.296 nan 8.290 nan 0.000 0.426 95 A N 0.103 122.836 122.820 -0.145 0.000 2.206 95 A HA 0.020 4.341 4.320 0.002 0.000 0.211 95 A C 1.095 178.594 177.584 -0.142 0.000 1.158 95 A CA 1.276 53.247 52.037 -0.110 0.000 0.761 95 A CB -1.010 17.944 19.000 -0.077 0.000 0.801 95 A HN 0.782 nan 8.150 nan 0.000 0.473 96 T N -2.720 111.728 114.554 -0.176 0.000 4.096 96 T HA -0.230 4.121 4.350 0.002 0.000 0.343 96 T C 0.734 175.327 174.700 -0.178 0.000 0.756 96 T CA 1.280 63.280 62.100 -0.166 0.000 1.914 96 T CB -2.952 65.844 68.868 -0.120 0.000 1.873 96 T HN 0.518 nan 8.240 nan 0.000 0.850 97 I N 0.895 121.317 120.570 -0.247 0.000 2.141 97 I HA 0.250 4.421 4.170 0.002 0.000 0.236 97 I C 2.360 178.301 176.117 -0.294 0.000 1.071 97 I CA 0.689 61.779 61.300 -0.349 0.000 1.345 97 I CB -1.098 36.566 38.000 -0.559 0.000 1.066 97 I HN 0.811 nan 8.210 nan 0.000 0.406 98 G N 0.748 109.378 108.800 -0.284 0.000 2.370 98 G HA2 -0.287 3.674 3.960 0.002 0.000 0.293 98 G HA3 -0.287 3.674 3.960 0.002 0.000 0.293 98 G C 0.330 175.199 174.900 -0.052 0.000 0.992 98 G CA 0.435 45.442 45.100 -0.155 0.000 1.247 98 G HN 0.434 nan 8.290 nan 0.000 0.505 99 Y N -0.269 120.026 120.300 -0.008 0.000 2.002 99 Y HA -0.089 4.462 4.550 0.002 0.000 0.268 99 Y C 2.756 178.664 175.900 0.012 0.000 1.177 99 Y CA 1.931 60.032 58.100 0.001 0.000 1.111 99 Y CB 0.033 38.494 38.460 0.002 0.000 0.952 99 Y HN 1.163 nan 8.280 nan 0.000 0.491 100 G N -2.542 106.381 108.800 0.204 0.000 2.318 100 G HA2 -0.168 3.793 3.960 0.002 0.000 0.172 100 G HA3 -0.168 3.793 3.960 0.002 0.000 0.172 100 G C 1.057 176.012 174.900 0.092 0.000 1.002 100 G CA 0.141 45.314 45.100 0.122 0.000 0.697 100 G HN 0.069 nan 8.290 nan 0.000 0.483 101 K N 0.342 120.801 120.400 0.098 0.000 1.967 101 K HA 0.171 4.492 4.320 0.002 0.000 0.212 101 K C 1.410 178.033 176.600 0.038 0.000 1.044 101 K CA 0.708 57.023 56.287 0.047 0.000 0.942 101 K CB -0.655 31.861 32.500 0.027 0.000 0.726 101 K HN 0.484 nan 8.250 nan 0.000 0.440 102 L N 2.505 123.775 121.223 0.079 0.000 2.410 102 L HA 0.256 4.597 4.340 0.002 0.000 0.273 102 L C 0.208 177.100 176.870 0.036 0.000 1.144 102 L CA 0.030 54.869 54.840 -0.001 0.000 0.863 102 L CB 0.100 42.223 42.059 0.107 0.000 1.140 102 L HN 0.078 nan 8.230 nan 0.000 0.463 103 I N 4.062 124.537 120.570 -0.159 0.000 2.769 103 I HA 0.424 4.595 4.170 0.002 0.000 0.298 103 I C -2.314 173.681 176.117 -0.202 0.000 1.128 103 I CA -2.244 59.029 61.300 -0.045 0.000 1.031 103 I CB 2.800 40.798 38.000 -0.003 0.000 1.235 103 I HN 0.383 nan 8.210 nan 0.000 0.423 104 P HA 0.254 nan 4.420 nan 0.000 0.269 104 P C -0.948 176.335 177.300 -0.029 0.000 1.215 104 P CA 0.214 63.297 63.100 -0.028 0.000 0.780 104 P CB 0.996 32.776 31.700 0.133 0.000 0.898 105 I N 0.905 121.463 120.570 -0.020 0.000 2.500 105 I HA 0.500 4.671 4.170 0.002 0.000 0.286 105 I C 0.419 176.551 176.117 0.024 0.000 1.063 105 I CA -0.230 61.066 61.300 -0.006 0.000 1.062 105 I CB 1.568 39.550 38.000 -0.030 0.000 1.223 105 I HN 0.662 nan 8.210 nan 0.000 0.435 106 G N 6.704 115.522 108.800 0.030 0.000 2.758 106 G HA2 -0.141 3.820 3.960 0.002 0.000 0.686 106 G HA3 -0.141 3.820 3.960 0.002 0.000 0.686 106 G C -2.607 172.324 174.900 0.052 0.000 1.389 106 G CA -0.928 44.194 45.100 0.036 0.000 0.845 106 G HN 0.449 nan 8.290 nan 0.000 0.572 107 P HA -0.076 nan 4.420 nan 0.000 0.215 107 P C 2.400 179.738 177.300 0.064 0.000 1.157 107 P CA 1.644 64.773 63.100 0.049 0.000 0.874 107 P CB 0.006 31.727 31.700 0.036 0.000 0.790 108 L N -1.036 120.224 121.223 0.061 0.000 1.989 108 L HA -0.215 4.126 4.340 0.002 0.000 0.211 108 L C 2.544 179.484 176.870 0.117 0.000 1.071 108 L CA 1.871 56.751 54.840 0.068 0.000 0.749 108 L CB -1.524 40.568 42.059 0.054 0.000 0.890 108 L HN -0.037 nan 8.230 nan 0.000 0.431 109 A N 0.566 123.480 122.820 0.155 0.000 1.873 109 A HA -0.251 4.070 4.320 0.002 0.000 0.218 109 A C 2.109 179.887 177.584 0.322 0.000 1.193 109 A CA 2.216 54.420 52.037 0.280 0.000 0.629 109 A CB -0.761 18.345 19.000 0.177 0.000 0.826 109 A HN 0.498 nan 8.150 nan 0.000 0.447 110 N N -0.587 118.231 118.700 0.198 0.000 2.120 110 N HA -0.114 4.627 4.740 0.002 0.000 0.188 110 N C 1.800 177.404 175.510 0.156 0.000 1.024 110 N CA 1.926 55.080 53.050 0.173 0.000 0.852 110 N CB -0.662 37.890 38.487 0.109 0.000 1.003 110 N HN 0.541 nan 8.380 nan 0.000 0.424 111 T N 2.626 117.253 114.554 0.122 0.000 2.684 111 T HA -0.069 4.282 4.350 0.002 0.000 0.267 111 T C 2.189 176.959 174.700 0.117 0.000 1.036 111 T CA 0.658 62.815 62.100 0.094 0.000 1.148 111 T CB -0.376 68.529 68.868 0.062 0.000 0.863 111 T HN 0.158 nan 8.240 nan 0.000 0.436 112 L N 0.732 122.033 121.223 0.130 0.000 2.081 112 L HA -0.157 4.184 4.340 0.002 0.000 0.212 112 L C 2.639 179.670 176.870 0.267 0.000 1.080 112 L CA 1.083 56.006 54.840 0.139 0.000 0.754 112 L CB -0.706 41.294 42.059 -0.098 0.000 0.893 112 L HN 0.189 nan 8.230 nan 0.000 0.433 113 V N -0.303 119.796 119.914 0.307 0.000 2.223 113 V HA -0.322 3.799 4.120 0.002 0.000 0.244 113 V C 2.706 178.856 176.094 0.092 0.000 1.045 113 V CA 2.470 64.908 62.300 0.230 0.000 1.000 113 V CB -1.047 30.905 31.823 0.215 0.000 0.635 113 V HN 0.684 nan 8.190 nan 0.000 0.445 114 T N -1.484 113.123 114.554 0.089 0.000 2.977 114 T HA -0.171 4.180 4.350 0.002 0.000 0.271 114 T C 1.780 176.510 174.700 0.051 0.000 1.105 114 T CA 1.737 63.867 62.100 0.050 0.000 1.116 114 T CB -0.302 68.596 68.868 0.050 0.000 0.878 114 T HN 0.262 nan 8.240 nan 0.000 0.509 115 L N 0.640 121.920 121.223 0.094 0.000 2.068 115 L HA 0.238 4.579 4.340 0.002 0.000 0.204 115 L C 2.740 179.675 176.870 0.108 0.000 1.076 115 L CA 1.822 56.740 54.840 0.130 0.000 0.753 115 L CB -0.548 41.629 42.059 0.198 0.000 0.910 115 L HN 0.319 nan 8.230 nan 0.000 0.439 116 E N -0.513 119.688 120.200 0.001 0.000 2.038 116 E HA -0.281 4.070 4.350 0.002 0.000 0.195 116 E C 2.125 178.570 176.600 -0.258 0.000 1.000 116 E CA 1.429 57.552 56.400 -0.462 0.000 0.803 116 E CB -0.254 28.965 29.700 -0.802 0.000 0.750 116 E HN 0.550 nan 8.360 nan 0.000 0.448 117 A N 1.197 123.921 122.820 -0.160 0.000 1.873 117 A HA -0.305 4.016 4.320 0.002 0.000 0.219 117 A C 2.235 179.776 177.584 -0.071 0.000 1.269 117 A CA 2.154 54.125 52.037 -0.110 0.000 0.671 117 A CB -1.360 17.599 19.000 -0.067 0.000 0.842 117 A HN 0.448 nan 8.150 nan 0.000 0.460 118 L N -0.268 120.936 121.223 -0.032 0.000 2.010 118 L HA -0.283 4.057 4.340 0.002 0.000 0.219 118 L C 2.587 179.454 176.870 -0.005 0.000 1.077 118 L CA 2.721 57.557 54.840 -0.007 0.000 0.773 118 L CB -0.993 41.077 42.059 0.017 0.000 0.892 118 L HN 0.545 nan 8.230 nan 0.000 0.436 119 C N 0.112 119.414 119.300 0.004 0.000 2.398 119 C HA -0.176 4.285 4.460 0.002 0.000 0.276 119 C C 2.812 177.795 174.990 -0.012 0.000 1.222 119 C CA 0.879 59.911 59.018 0.023 0.000 1.746 119 C CB -2.048 25.736 27.740 0.074 0.000 2.039 119 C HN 0.840 nan 8.230 nan 0.000 0.470 120 G N 0.168 108.926 108.800 -0.069 0.000 2.514 120 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 120 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 120 G C 1.999 176.878 174.900 -0.035 0.000 1.198 120 G CA 2.728 47.791 45.100 -0.061 0.000 0.780 120 G HN 0.555 nan 8.290 nan 0.000 0.565 121 M N 0.484 120.062 119.600 -0.037 0.000 2.117 121 M HA 0.288 4.769 4.480 0.002 0.000 0.262 121 M C 2.734 179.029 176.300 -0.008 0.000 1.065 121 M CA 1.728 57.013 55.300 -0.025 0.000 1.114 121 M CB -1.407 31.178 32.600 -0.025 0.000 1.361 121 M HN 0.267 nan 8.290 nan 0.000 0.408 122 L N 0.014 121.239 121.223 0.002 0.000 2.046 122 L HA -0.109 4.231 4.340 0.002 0.000 0.208 122 L C 2.977 179.862 176.870 0.025 0.000 1.077 122 L CA 1.544 56.394 54.840 0.017 0.000 0.747 122 L CB -1.439 40.635 42.059 0.026 0.000 0.896 122 L HN 0.591 nan 8.230 nan 0.000 0.432 123 G N 0.355 109.170 108.800 0.025 0.000 2.446 123 G HA2 -0.319 3.642 3.960 0.002 0.000 0.217 123 G HA3 -0.319 3.642 3.960 0.002 0.000 0.217 123 G C 1.600 176.512 174.900 0.020 0.000 1.168 123 G CA 0.931 46.050 45.100 0.032 0.000 0.771 123 G HN 0.232 nan 8.290 nan 0.000 0.551 124 L N 1.342 122.564 121.223 -0.001 0.000 2.013 124 L HA -0.000 4.341 4.340 0.002 0.000 0.212 124 L C 3.165 180.046 176.870 0.018 0.000 1.073 124 L CA 2.394 57.230 54.840 -0.007 0.000 0.753 124 L CB -0.645 41.400 42.059 -0.024 0.000 0.890 124 L HN 0.258 nan 8.230 nan 0.000 0.432 125 A N -1.318 121.513 122.820 0.018 0.000 1.908 125 A HA -0.184 4.137 4.320 0.002 0.000 0.218 125 A C 2.249 179.862 177.584 0.048 0.000 1.181 125 A CA 2.215 54.267 52.037 0.025 0.000 0.627 125 A CB -1.124 17.886 19.000 0.017 0.000 0.818 125 A HN 0.339 nan 8.150 nan 0.000 0.445 126 V N -0.375 119.575 119.914 0.059 0.000 2.323 126 V HA -0.182 3.939 4.120 0.002 0.000 0.244 126 V C 3.057 179.226 176.094 0.125 0.000 1.041 126 V CA 1.784 64.138 62.300 0.090 0.000 1.025 126 V CB -1.304 30.573 31.823 0.090 0.000 0.656 126 V HN 0.627 nan 8.190 nan 0.000 0.451 127 A N 0.312 123.196 122.820 0.106 0.000 1.873 127 A HA -0.217 4.103 4.320 0.002 0.000 0.218 127 A C 2.470 180.164 177.584 0.184 0.000 1.193 127 A CA 2.567 54.689 52.037 0.142 0.000 0.629 127 A CB -1.090 17.948 19.000 0.063 0.000 0.826 127 A HN 0.590 nan 8.150 nan 0.000 0.447 128 A N -0.276 122.617 122.820 0.121 0.000 1.869 128 A HA -0.196 4.125 4.320 0.002 0.000 0.218 128 A C 2.459 180.147 177.584 0.173 0.000 1.203 128 A CA 2.680 54.791 52.037 0.123 0.000 0.638 128 A CB -1.290 17.750 19.000 0.067 0.000 0.831 128 A HN 0.580 nan 8.150 nan 0.000 0.450 129 S N 0.083 115.869 115.700 0.142 0.000 2.368 129 S HA -0.216 4.255 4.470 0.002 0.000 0.226 129 S C 1.864 176.606 174.600 0.237 0.000 1.044 129 S CA 1.734 60.029 58.200 0.160 0.000 1.062 129 S CB -0.696 62.574 63.200 0.117 0.000 0.931 129 S HN 0.472 nan 8.310 nan 0.000 0.440 130 L N 1.178 122.544 121.223 0.237 0.000 1.970 130 L HA -0.154 4.187 4.340 0.002 0.000 0.212 130 L C 2.412 179.370 176.870 0.147 0.000 1.071 130 L CA 1.071 56.041 54.840 0.216 0.000 0.751 130 L CB -0.737 41.534 42.059 0.353 0.000 0.889 130 L HN 0.280 nan 8.230 nan 0.000 0.432 131 I N -0.544 120.191 120.570 0.275 0.000 2.087 131 I HA -0.418 3.753 4.170 0.002 0.000 0.240 131 I C 2.568 178.859 176.117 0.290 0.000 1.054 131 I CA 2.142 63.623 61.300 0.302 0.000 1.311 131 I CB -1.345 36.818 38.000 0.272 0.000 1.024 131 I HN 0.318 nan 8.210 nan 0.000 0.402 132 Y N 1.857 122.251 120.300 0.157 0.000 2.165 132 Y HA -0.261 4.290 4.550 0.001 0.000 0.286 132 Y C 2.636 178.630 175.900 0.157 0.000 1.155 132 Y CA 2.251 60.453 58.100 0.172 0.000 1.164 132 Y CB -0.256 38.275 38.460 0.119 0.000 0.978 132 Y HN 0.149 nan 8.280 nan 0.000 0.513 133 A N 1.383 124.400 122.820 0.327 0.000 1.883 133 A HA -0.243 4.078 4.320 0.002 0.000 0.217 133 A C 2.239 179.803 177.584 -0.034 0.000 1.186 133 A CA 2.200 54.346 52.037 0.182 0.000 0.624 133 A CB -0.695 18.421 19.000 0.193 0.000 0.822 133 A HN 0.683 nan 8.150 nan 0.000 0.444 134 R N -2.626 117.820 120.500 -0.091 0.000 2.200 134 R HA 0.129 4.470 4.340 0.002 0.000 0.208 134 R C 1.894 178.207 176.300 0.023 0.000 1.033 134 R CA 1.070 57.052 56.100 -0.197 0.000 1.000 134 R CB -0.492 29.470 30.300 -0.564 0.000 0.906 134 R HN 0.407 nan 8.270 nan 0.000 0.462 135 F N 3.396 123.346 119.950 0.000 0.000 2.187 135 F HA -0.029 4.499 4.527 0.001 0.000 0.295 135 F C 1.161 176.871 175.800 -0.150 0.000 1.091 135 F CA 1.325 59.350 58.000 0.042 0.000 1.308 135 F CB -0.016 39.005 39.000 0.034 0.000 1.030 135 F HN -0.044 nan 8.300 nan 0.000 0.487 136 T N 0.404 114.794 114.554 -0.273 0.000 4.309 136 T HA 0.298 4.648 4.350 0.002 0.000 0.242 136 T C -0.083 174.418 174.700 -0.331 0.000 1.142 136 T CA -0.412 61.442 62.100 -0.410 0.000 1.042 136 T CB -1.050 67.413 68.868 -0.675 0.000 1.366 136 T HN 0.173 nan 8.240 nan 0.000 0.942 137 R N 1.714 122.006 120.500 -0.348 0.000 2.467 137 R HA 0.429 4.770 4.340 0.002 0.000 0.299 137 R C -2.792 173.258 176.300 -0.418 0.000 1.120 137 R CA -1.632 54.277 56.100 -0.318 0.000 0.940 137 R CB 1.117 31.282 30.300 -0.226 0.000 1.161 137 R HN 0.302 nan 8.270 nan 0.000 0.506 138 P HA 0.140 nan 4.420 nan 0.000 0.275 138 P C -0.542 176.367 177.300 -0.652 0.000 1.270 138 P CA -0.369 62.030 63.100 -1.168 0.000 0.791 138 P CB 0.661 31.433 31.700 -1.548 0.000 1.089 139 T N -3.021 111.198 114.554 -0.558 0.000 2.949 139 T HA 0.672 5.023 4.350 0.002 0.000 0.300 139 T C -0.302 174.400 174.700 0.003 0.000 0.988 139 T CA -0.930 61.044 62.100 -0.209 0.000 0.993 139 T CB 0.968 69.748 68.868 -0.147 0.000 0.984 139 T HN 0.480 nan 8.240 nan 0.000 0.442 140 A N 2.201 125.085 122.820 0.107 0.000 2.566 140 A HA 0.487 4.808 4.320 0.002 0.000 0.245 140 A C 1.454 179.144 177.584 0.178 0.000 1.056 140 A CA 0.083 52.296 52.037 0.294 0.000 0.757 140 A CB -0.417 18.790 19.000 0.345 0.000 0.979 140 A HN 1.347 nan 8.150 nan 0.000 0.508 141 G N 2.294 111.232 108.800 0.231 0.000 3.352 141 G HA2 0.356 4.317 3.960 0.002 0.000 0.236 141 G HA3 0.356 4.317 3.960 0.002 0.000 0.236 141 G C 0.162 175.050 174.900 -0.019 0.000 1.324 141 G CA 0.006 45.165 45.100 0.098 0.000 1.404 141 G HN 0.639 nan 8.290 nan 0.000 0.542 142 V N 0.797 120.670 119.914 -0.068 0.000 2.465 142 V HA 0.398 4.518 4.120 0.002 0.000 0.279 142 V C -0.004 175.936 176.094 -0.256 0.000 1.045 142 V CA -0.892 61.250 62.300 -0.263 0.000 0.938 142 V CB 1.517 32.996 31.823 -0.575 0.000 0.986 142 V HN 0.247 nan 8.190 nan 0.000 0.467 143 L N 5.579 126.602 121.223 -0.332 0.000 2.317 143 L HA 0.678 5.019 4.340 0.002 0.000 0.281 143 L C -0.923 175.802 176.870 -0.242 0.000 1.024 143 L CA 0.109 54.829 54.840 -0.199 0.000 0.810 143 L CB 1.255 43.163 42.059 -0.251 0.000 1.240 143 L HN 0.439 nan 8.230 nan 0.000 0.427 144 F N 2.366 122.315 119.950 -0.003 0.000 2.420 144 F HA 0.445 4.972 4.527 0.001 0.000 0.342 144 F C 0.764 176.690 175.800 0.210 0.000 1.113 144 F CA -0.515 57.473 58.000 -0.019 0.000 1.059 144 F CB 1.480 40.175 39.000 -0.507 0.000 1.128 144 F HN 0.596 nan 8.300 nan 0.000 0.475 145 S N 0.576 116.440 115.700 0.272 0.000 2.575 145 S HA -0.026 4.445 4.470 0.002 0.000 0.295 145 S C 1.197 176.068 174.600 0.453 0.000 1.267 145 S CA -0.142 58.088 58.200 0.050 0.000 1.074 145 S CB 0.692 63.688 63.200 -0.339 0.000 0.829 145 S HN 0.804 nan 8.310 nan 0.000 0.497 146 S N 2.730 118.814 115.700 0.639 0.000 2.419 146 S HA -0.052 4.419 4.470 0.002 0.000 0.235 146 S C 0.761 175.627 174.600 0.443 0.000 1.019 146 S CA 0.367 58.833 58.200 0.443 0.000 0.982 146 S CB -0.329 62.957 63.200 0.142 0.000 0.789 146 S HN 0.726 nan 8.310 nan 0.000 0.490 147 R N 0.078 120.733 120.500 0.260 0.000 2.888 147 R HA 0.646 4.987 4.340 0.002 0.000 0.266 147 R C -0.391 175.739 176.300 -0.283 0.000 1.020 147 R CA -0.642 55.439 56.100 -0.032 0.000 0.963 147 R CB 1.270 31.517 30.300 -0.089 0.000 1.197 147 R HN 0.318 nan 8.270 nan 0.000 0.481 148 M N 0.707 119.976 119.600 -0.552 0.000 2.706 148 M HA 0.586 5.067 4.480 0.002 0.000 0.304 148 M C 0.056 176.063 176.300 -0.488 0.000 1.217 148 M CA -1.227 53.765 55.300 -0.514 0.000 0.922 148 M CB 2.000 34.174 32.600 -0.710 0.000 1.637 148 M HN 0.398 nan 8.290 nan 0.000 0.492 149 V N -0.433 119.206 119.914 -0.458 0.000 3.007 149 V HA 0.684 4.805 4.120 0.002 0.000 0.311 149 V C -1.320 174.496 176.094 -0.464 0.000 1.120 149 V CA -0.773 61.219 62.300 -0.513 0.000 0.980 149 V CB 2.273 33.742 31.823 -0.589 0.000 1.033 149 V HN 0.830 nan 8.190 nan 0.000 0.429 150 I N 4.374 124.631 120.570 -0.522 0.000 2.382 150 I HA 0.742 4.913 4.170 0.002 0.000 0.286 150 I C 0.019 175.982 176.117 -0.258 0.000 1.002 150 I CA -0.096 60.948 61.300 -0.427 0.000 1.135 150 I CB 1.674 39.269 38.000 -0.675 0.000 1.288 150 I HN 1.053 nan 8.210 nan 0.000 0.448 151 S N 3.110 118.714 115.700 -0.160 0.000 2.596 151 S HA 0.434 4.905 4.470 0.002 0.000 0.270 151 S C -1.285 173.352 174.600 0.062 0.000 1.155 151 S CA -1.071 57.071 58.200 -0.096 0.000 0.827 151 S CB 2.023 65.050 63.200 -0.289 0.000 1.130 151 S HN 0.407 nan 8.310 nan 0.000 0.467 152 D N 1.376 121.852 120.400 0.126 0.000 2.382 152 D HA 0.442 5.083 4.640 0.002 0.000 0.259 152 D C -0.989 175.447 176.300 0.226 0.000 1.224 152 D CA 0.680 54.768 54.000 0.146 0.000 0.894 152 D CB 0.006 40.868 40.800 0.104 0.000 1.127 152 D HN 0.450 nan 8.370 nan 0.000 0.487 153 F N 1.379 121.359 119.950 0.051 0.000 2.518 153 F HA 0.263 4.791 4.527 0.002 0.000 0.323 153 F C 0.531 176.346 175.800 0.025 0.000 1.129 153 F CA -0.946 57.083 58.000 0.047 0.000 0.920 153 F CB 1.386 40.416 39.000 0.051 0.000 1.160 153 F HN 0.359 nan 8.300 nan 0.000 0.440 154 E N 4.286 124.051 120.200 -0.725 0.000 2.328 154 E HA -0.197 4.154 4.350 0.002 0.000 0.233 154 E C 0.900 177.391 176.600 -0.181 0.000 1.219 154 E CA 1.335 57.412 56.400 -0.539 0.000 0.717 154 E CB -1.212 28.078 29.700 -0.683 0.000 1.210 154 E HN 1.457 nan 8.360 nan 0.000 0.381 155 G N -2.350 106.385 108.800 -0.107 0.000 2.148 155 G HA2 -0.214 3.747 3.960 0.002 0.000 0.254 155 G HA3 -0.214 3.747 3.960 0.002 0.000 0.254 155 G C 0.098 174.996 174.900 -0.004 0.000 0.981 155 G CA 0.756 45.830 45.100 -0.043 0.000 0.670 155 G HN 0.954 nan 8.290 nan 0.000 0.528 156 K N -0.292 120.123 120.400 0.024 0.000 2.525 156 K HA 0.834 5.155 4.320 0.002 0.000 0.254 156 K C -3.160 173.482 176.600 0.069 0.000 0.934 156 K CA -1.166 55.146 56.287 0.041 0.000 0.802 156 K CB 1.685 34.198 32.500 0.021 0.000 1.295 156 K HN 0.079 nan 8.250 nan 0.000 0.433 157 P HA 0.239 nan 4.420 nan 0.000 0.264 157 P C -0.582 176.740 177.300 0.035 0.000 1.193 157 P CA 0.206 63.340 63.100 0.057 0.000 0.763 157 P CB 0.792 32.528 31.700 0.060 0.000 0.810 158 T N 3.524 118.092 114.554 0.024 0.000 2.881 158 T HA 0.391 4.742 4.350 0.002 0.000 0.290 158 T C -0.554 174.101 174.700 -0.074 0.000 1.000 158 T CA -0.534 61.558 62.100 -0.013 0.000 0.978 158 T CB 0.906 69.795 68.868 0.034 0.000 0.997 158 T HN 0.139 nan 8.240 nan 0.000 0.443 159 L N 5.393 126.568 121.223 -0.079 0.000 2.349 159 L HA 0.754 5.095 4.340 0.002 0.000 0.275 159 L C -0.434 176.365 176.870 -0.117 0.000 1.115 159 L CA 0.242 54.986 54.840 -0.159 0.000 0.820 159 L CB 0.062 42.032 42.059 -0.149 0.000 1.135 159 L HN 0.762 nan 8.230 nan 0.000 0.445 160 M N 4.499 124.010 119.600 -0.148 0.000 2.578 160 M HA 0.699 5.180 4.480 0.002 0.000 0.276 160 M C -1.265 175.031 176.300 -0.006 0.000 1.245 160 M CA -0.870 54.386 55.300 -0.074 0.000 0.871 160 M CB 2.279 34.858 32.600 -0.035 0.000 1.722 160 M HN 0.595 nan 8.290 nan 0.000 0.473 161 M N 0.308 119.871 119.600 -0.061 0.000 2.924 161 M HA 0.862 5.343 4.480 0.002 0.000 0.271 161 M C -1.581 174.488 176.300 -0.385 0.000 1.280 161 M CA -0.544 54.685 55.300 -0.118 0.000 0.813 161 M CB 1.825 34.386 32.600 -0.064 0.000 1.658 161 M HN 0.768 nan 8.290 nan 0.000 0.467 162 R N 0.133 120.319 120.500 -0.523 0.000 2.668 162 R HA 0.892 5.233 4.340 0.002 0.000 0.272 162 R C -1.956 174.272 176.300 -0.121 0.000 1.019 162 R CA -0.925 54.915 56.100 -0.432 0.000 0.894 162 R CB 1.259 31.179 30.300 -0.633 0.000 1.228 162 R HN 0.785 nan 8.270 nan 0.000 0.460 163 L N 1.453 122.623 121.223 -0.088 0.000 2.325 163 L HA 0.828 5.169 4.340 0.002 0.000 0.278 163 L C -0.235 176.682 176.870 0.077 0.000 1.023 163 L CA -0.994 53.767 54.840 -0.132 0.000 0.811 163 L CB 2.006 43.754 42.059 -0.518 0.000 1.249 163 L HN 0.883 nan 8.230 nan 0.000 0.431 164 A N 1.709 124.373 122.820 -0.259 0.000 2.343 164 A HA 0.520 4.841 4.320 0.002 0.000 0.316 164 A C -0.824 176.595 177.584 -0.274 0.000 1.104 164 A CA -0.610 51.194 52.037 -0.388 0.000 0.768 164 A CB 1.111 19.425 19.000 -1.143 0.000 1.213 164 A HN 0.661 nan 8.150 nan 0.000 0.456 165 N N 2.439 120.966 118.700 -0.288 0.000 2.442 165 N HA 0.184 4.925 4.740 0.002 0.000 0.265 165 N C 0.307 175.650 175.510 -0.278 0.000 1.138 165 N CA -0.224 52.603 53.050 -0.371 0.000 0.956 165 N CB 0.496 38.541 38.487 -0.737 0.000 1.067 165 N HN 0.601 nan 8.380 nan 0.000 0.474 166 L N 2.198 123.310 121.223 -0.186 0.000 2.592 166 L HA 0.194 4.535 4.340 0.002 0.000 0.227 166 L C 0.756 177.568 176.870 -0.096 0.000 1.127 166 L CA 0.306 55.059 54.840 -0.145 0.000 0.884 166 L CB 0.002 41.996 42.059 -0.107 0.000 1.065 166 L HN 0.396 nan 8.230 nan 0.000 0.457 167 R N -1.129 119.323 120.500 -0.079 0.000 2.873 167 R HA 0.351 4.691 4.340 0.002 0.000 0.264 167 R C 0.742 176.990 176.300 -0.087 0.000 1.026 167 R CA -0.813 55.257 56.100 -0.051 0.000 1.002 167 R CB 1.419 31.733 30.300 0.024 0.000 1.174 167 R HN -0.188 nan 8.270 nan 0.000 0.488 168 I N 0.288 120.814 120.570 -0.072 0.000 2.439 168 I HA -0.086 4.085 4.170 0.002 0.000 0.251 168 I C 0.303 176.367 176.117 -0.087 0.000 1.139 168 I CA 1.020 62.272 61.300 -0.080 0.000 1.438 168 I CB -0.454 37.508 38.000 -0.063 0.000 1.085 168 I HN 0.466 nan 8.210 nan 0.000 0.427 169 E N 1.747 121.911 120.200 -0.060 0.000 2.404 169 E HA 0.154 4.505 4.350 0.002 0.000 0.261 169 E C -0.099 176.402 176.600 -0.165 0.000 1.074 169 E CA 0.080 56.445 56.400 -0.058 0.000 0.917 169 E CB 0.206 29.928 29.700 0.037 0.000 0.965 169 E HN 0.299 nan 8.360 nan 0.000 0.433 170 Q N 1.174 120.870 119.800 -0.173 0.000 2.215 170 Q HA 0.551 4.892 4.340 0.002 0.000 0.256 170 Q C -0.310 175.543 176.000 -0.245 0.000 0.972 170 Q CA -0.666 55.010 55.803 -0.213 0.000 0.889 170 Q CB 1.669 30.337 28.738 -0.117 0.000 1.281 170 Q HN 0.441 nan 8.270 nan 0.000 0.456 171 I N 2.762 123.238 120.570 -0.157 0.000 2.362 171 I HA 0.368 4.539 4.170 0.002 0.000 0.289 171 I C 0.014 176.212 176.117 0.134 0.000 0.994 171 I CA -0.894 60.414 61.300 0.014 0.000 1.158 171 I CB 0.968 39.109 38.000 0.236 0.000 1.315 171 I HN 0.547 nan 8.210 nan 0.000 0.451 172 I N 2.789 123.446 120.570 0.144 0.000 2.566 172 I HA 0.348 4.519 4.170 0.002 0.000 0.303 172 I C 0.721 176.898 176.117 0.100 0.000 0.983 172 I CA -0.483 60.882 61.300 0.107 0.000 1.235 172 I CB 1.233 39.281 38.000 0.080 0.000 1.386 172 I HN 0.866 nan 8.210 nan 0.000 0.494 173 E N 2.117 122.346 120.200 0.048 0.000 2.202 173 E HA -0.285 4.066 4.350 0.002 0.000 0.214 173 E C -0.271 176.345 176.600 0.027 0.000 1.303 173 E CA 0.454 56.869 56.400 0.026 0.000 0.714 173 E CB -1.881 27.830 29.700 0.018 0.000 1.130 173 E HN 0.924 nan 8.360 nan 0.000 0.356 174 A N 1.674 124.523 122.820 0.050 0.000 2.445 174 A HA 0.445 4.766 4.320 0.002 0.000 0.242 174 A C 0.190 177.794 177.584 0.034 0.000 1.075 174 A CA 0.525 52.556 52.037 -0.010 0.000 0.777 174 A CB 0.489 19.628 19.000 0.231 0.000 1.013 174 A HN 0.611 nan 8.150 nan 0.000 0.493 175 D N -1.119 119.232 120.400 -0.082 0.000 2.599 175 D HA 0.530 5.171 4.640 0.002 0.000 0.252 175 D C -1.301 174.957 176.300 -0.069 0.000 1.232 175 D CA -0.539 53.510 54.000 0.081 0.000 0.819 175 D CB 1.433 42.244 40.800 0.019 0.000 1.401 175 D HN 0.709 nan 8.370 nan 0.000 0.429 176 V N 0.163 120.023 119.914 -0.090 0.000 2.888 176 V HA 0.474 4.595 4.120 0.002 0.000 0.309 176 V C -1.649 174.332 176.094 -0.190 0.000 1.114 176 V CA -0.459 61.770 62.300 -0.118 0.000 0.940 176 V CB 2.041 33.691 31.823 -0.288 0.000 1.021 176 V HN 0.732 nan 8.190 nan 0.000 0.426 177 H N 5.710 124.804 119.070 0.040 0.000 2.466 177 H HA 0.476 5.033 4.556 0.002 0.000 0.338 177 H C -1.141 174.231 175.328 0.073 0.000 1.091 177 H CA -0.579 55.503 56.048 0.058 0.000 1.207 177 H CB 2.198 32.002 29.762 0.070 0.000 1.466 177 H HN 0.401 nan 8.280 nan 0.000 0.493 178 L N 5.039 126.356 121.223 0.157 0.000 2.283 178 L HA 0.240 4.581 4.340 0.002 0.000 0.281 178 L C -0.941 176.017 176.870 0.146 0.000 1.033 178 L CA -0.608 54.318 54.840 0.143 0.000 0.848 178 L CB 0.673 42.781 42.059 0.080 0.000 1.226 178 L HN 0.302 nan 8.230 nan 0.000 0.429 179 V N 5.970 125.977 119.914 0.156 0.000 2.357 179 V HA 0.331 4.451 4.120 0.002 0.000 0.284 179 V C -0.070 176.029 176.094 0.008 0.000 1.018 179 V CA -0.812 61.551 62.300 0.105 0.000 0.841 179 V CB 1.558 33.452 31.823 0.119 0.000 0.991 179 V HN 0.636 nan 8.190 nan 0.000 0.437 180 L N 7.685 128.886 121.223 -0.037 0.000 2.360 180 L HA 0.547 4.888 4.340 0.002 0.000 0.276 180 L C -0.355 176.330 176.870 -0.308 0.000 1.121 180 L CA 0.647 55.300 54.840 -0.312 0.000 0.845 180 L CB 1.138 43.049 42.059 -0.245 0.000 1.143 180 L HN 0.409 nan 8.230 nan 0.000 0.452 181 V N 6.602 126.233 119.914 -0.472 0.000 2.409 181 V HA 0.723 4.844 4.120 0.002 0.000 0.291 181 V C -0.048 175.857 176.094 -0.315 0.000 1.020 181 V CA -0.538 61.474 62.300 -0.480 0.000 0.848 181 V CB 1.165 32.568 31.823 -0.702 0.000 0.990 181 V HN 1.013 nan 8.190 nan 0.000 0.430 182 R N 2.257 122.649 120.500 -0.180 0.000 2.752 182 R HA 0.714 5.055 4.340 0.002 0.000 0.271 182 R C -1.031 175.213 176.300 -0.093 0.000 1.026 182 R CA -0.736 55.295 56.100 -0.116 0.000 0.901 182 R CB 1.620 31.855 30.300 -0.109 0.000 1.243 182 R HN 0.418 nan 8.270 nan 0.000 0.463 183 S N 0.323 115.968 115.700 -0.093 0.000 2.565 183 S HA 0.318 4.789 4.470 0.002 0.000 0.274 183 S C -0.624 173.848 174.600 -0.214 0.000 1.309 183 S CA -0.665 57.441 58.200 -0.156 0.000 1.043 183 S CB 0.911 64.051 63.200 -0.100 0.000 0.939 183 S HN 0.518 nan 8.310 nan 0.000 0.504 184 E N 0.653 120.600 120.200 -0.421 0.000 2.459 184 E HA 0.498 4.849 4.350 0.002 0.000 0.275 184 E C -1.255 175.091 176.600 -0.424 0.000 0.987 184 E CA -0.889 55.273 56.400 -0.396 0.000 0.828 184 E CB 1.046 30.498 29.700 -0.413 0.000 1.428 184 E HN 0.266 nan 8.360 nan 0.000 0.457 185 I N 1.356 121.795 120.570 -0.218 0.000 2.436 185 I HA 0.219 4.390 4.170 0.002 0.000 0.289 185 I C 0.298 176.444 176.117 0.049 0.000 1.010 185 I CA -0.439 60.816 61.300 -0.077 0.000 1.098 185 I CB 1.342 39.329 38.000 -0.022 0.000 1.266 185 I HN 0.377 nan 8.210 nan 0.000 0.434 186 S N 4.167 119.983 115.700 0.193 0.000 2.614 186 S HA 0.149 4.620 4.470 0.002 0.000 0.265 186 S C 1.191 175.864 174.600 0.121 0.000 1.303 186 S CA -0.036 58.306 58.200 0.237 0.000 1.000 186 S CB 0.924 64.293 63.200 0.282 0.000 0.935 186 S HN 0.613 nan 8.310 nan 0.000 0.551 187 Q N 0.947 120.805 119.800 0.096 0.000 2.096 187 Q HA -0.174 4.167 4.340 0.002 0.000 0.204 187 Q C 1.465 177.498 176.000 0.055 0.000 0.982 187 Q CA 1.898 57.739 55.803 0.063 0.000 0.850 187 Q CB -0.225 28.544 28.738 0.051 0.000 0.901 187 Q HN 0.713 nan 8.270 nan 0.000 0.422 188 E N -0.543 119.693 120.200 0.059 0.000 2.472 188 E HA -0.007 4.344 4.350 0.002 0.000 0.200 188 E C 0.842 177.474 176.600 0.054 0.000 1.046 188 E CA 0.693 57.121 56.400 0.047 0.000 0.871 188 E CB -0.044 29.679 29.700 0.038 0.000 0.806 188 E HN 0.515 nan 8.360 nan 0.000 0.533 189 G N -0.910 107.932 108.800 0.071 0.000 2.149 189 G HA2 -0.300 3.661 3.960 0.002 0.000 0.235 189 G HA3 -0.300 3.661 3.960 0.002 0.000 0.235 189 G C 0.258 175.207 174.900 0.083 0.000 1.018 189 G CA 0.215 45.354 45.100 0.064 0.000 0.728 189 G HN 0.425 nan 8.290 nan 0.000 0.508 190 M N -0.203 119.478 119.600 0.135 0.000 2.146 190 M HA 0.771 5.252 4.480 0.002 0.000 0.352 190 M C 0.656 177.101 176.300 0.243 0.000 1.343 190 M CA -0.096 55.315 55.300 0.185 0.000 1.115 190 M CB 1.199 33.922 32.600 0.203 0.000 1.657 190 M HN 1.372 nan 8.290 nan 0.000 0.471 191 V N 7.804 127.799 119.914 0.135 0.000 2.284 191 V HA 0.680 4.801 4.120 0.002 0.000 0.260 191 V C -0.502 175.624 176.094 0.053 0.000 1.084 191 V CA -0.351 61.962 62.300 0.022 0.000 0.894 191 V CB -1.202 30.615 31.823 -0.010 0.000 1.119 191 V HN 1.018 nan 8.190 nan 0.000 0.484 192 F N 5.609 125.566 119.950 0.012 0.000 2.780 192 F HA 0.804 5.332 4.527 0.001 0.000 0.394 192 F C -0.129 175.682 175.800 0.018 0.000 1.244 192 F CA -1.526 56.481 58.000 0.011 0.000 1.133 192 F CB 0.948 39.957 39.000 0.016 0.000 1.528 192 F HN 0.018 nan 8.300 nan 0.000 0.496 193 R N 1.629 122.340 120.500 0.351 0.000 2.393 193 R HA 0.449 4.790 4.340 0.002 0.000 0.315 193 R C -1.004 175.571 176.300 0.459 0.000 0.952 193 R CA -0.634 55.587 56.100 0.201 0.000 0.842 193 R CB 1.863 32.248 30.300 0.141 0.000 1.163 193 R HN 0.794 nan 8.270 nan 0.000 0.450 194 R N 2.323 122.988 120.500 0.276 0.000 2.873 194 R HA 0.524 4.865 4.340 0.002 0.000 0.264 194 R C -0.900 175.597 176.300 0.329 0.000 1.026 194 R CA -0.542 55.817 56.100 0.431 0.000 1.002 194 R CB 1.301 31.796 30.300 0.324 0.000 1.174 194 R HN 0.387 nan 8.270 nan 0.000 0.488 195 F N 1.131 121.049 119.950 -0.053 0.000 2.444 195 F HA 0.341 4.869 4.527 0.001 0.000 0.342 195 F C -0.341 175.344 175.800 -0.192 0.000 1.121 195 F CA -0.853 57.107 58.000 -0.067 0.000 0.997 195 F CB 1.687 40.658 39.000 -0.048 0.000 1.130 195 F HN 0.488 nan 8.300 nan 0.000 0.454 196 H N 1.381 120.517 119.070 0.110 0.000 2.587 196 H HA 0.156 4.713 4.556 0.002 0.000 0.325 196 H C -0.779 174.593 175.328 0.074 0.000 1.012 196 H CA -0.740 55.359 56.048 0.084 0.000 1.213 196 H CB 1.027 30.813 29.762 0.040 0.000 1.431 196 H HN 0.420 nan 8.280 nan 0.000 0.492 197 D N 3.499 124.011 120.400 0.187 0.000 2.348 197 D HA 0.084 4.725 4.640 0.002 0.000 0.253 197 D C -0.428 175.956 176.300 0.141 0.000 1.161 197 D CA -0.132 53.969 54.000 0.168 0.000 0.876 197 D CB 0.819 41.728 40.800 0.182 0.000 1.160 197 D HN 0.464 nan 8.370 nan 0.000 0.459 198 L N 3.253 124.516 121.223 0.067 0.000 2.264 198 L HA 0.231 4.572 4.340 0.002 0.000 0.289 198 L C 0.782 177.755 176.870 0.170 0.000 1.044 198 L CA -0.769 54.038 54.840 -0.054 0.000 0.807 198 L CB 1.297 42.991 42.059 -0.609 0.000 1.192 198 L HN 0.208 nan 8.230 nan 0.000 0.425 199 T N 4.814 119.563 114.554 0.325 0.000 2.831 199 T HA 0.184 4.535 4.350 0.002 0.000 0.291 199 T C 0.228 175.107 174.700 0.298 0.000 0.981 199 T CA 0.024 62.285 62.100 0.267 0.000 1.174 199 T CB -0.169 68.824 68.868 0.208 0.000 0.929 199 T HN 0.276 nan 8.240 nan 0.000 0.532 200 L N 3.443 124.767 121.223 0.169 0.000 2.325 200 L HA 0.322 4.662 4.340 0.002 0.000 0.279 200 L C 2.216 179.143 176.870 0.095 0.000 1.054 200 L CA -0.878 54.036 54.840 0.123 0.000 0.804 200 L CB 1.109 43.211 42.059 0.071 0.000 1.200 200 L HN 0.782 nan 8.230 nan 0.000 0.436 201 T N -0.593 114.004 114.554 0.072 0.000 2.881 201 T HA -0.155 4.196 4.350 0.002 0.000 0.270 201 T C 0.874 175.634 174.700 0.100 0.000 1.068 201 T CA 0.883 63.027 62.100 0.074 0.000 1.131 201 T CB -0.020 68.880 68.868 0.054 0.000 0.871 201 T HN 0.587 nan 8.240 nan 0.000 0.479 202 R N -0.156 120.430 120.500 0.142 0.000 2.569 202 R HA 0.439 4.780 4.340 0.002 0.000 0.293 202 R C 0.297 176.793 176.300 0.326 0.000 1.186 202 R CA 0.058 56.285 56.100 0.212 0.000 0.956 202 R CB 1.401 31.850 30.300 0.248 0.000 1.196 202 R HN 0.105 nan 8.270 nan 0.000 0.444 203 S N 2.662 118.498 115.700 0.228 0.000 2.497 203 S HA 0.288 4.759 4.470 0.002 0.000 0.221 203 S C 0.382 175.153 174.600 0.285 0.000 1.037 203 S CA 0.072 58.385 58.200 0.188 0.000 0.920 203 S CB 0.360 63.578 63.200 0.029 0.000 0.800 203 S HN 0.422 nan 8.310 nan 0.000 0.505 204 R N 1.716 122.332 120.500 0.193 0.000 2.532 204 R HA 0.504 4.844 4.340 0.002 0.000 0.295 204 R C -1.211 175.014 176.300 -0.125 0.000 0.968 204 R CA -0.175 55.976 56.100 0.085 0.000 0.916 204 R CB 1.467 31.779 30.300 0.020 0.000 1.124 204 R HN 0.220 nan 8.270 nan 0.000 0.463 205 S N 4.188 119.722 115.700 -0.277 0.000 2.524 205 S HA 0.347 4.818 4.470 0.002 0.000 0.227 205 S C -2.026 172.461 174.600 -0.188 0.000 1.304 205 S CA -1.425 56.492 58.200 -0.472 0.000 1.185 205 S CB 1.082 63.610 63.200 -1.120 0.000 1.104 205 S HN 0.285 nan 8.310 nan 0.000 0.475 206 P HA 0.037 nan 4.420 nan 0.000 0.218 206 P C -0.123 177.164 177.300 -0.022 0.000 1.146 206 P CA 1.160 64.231 63.100 -0.049 0.000 0.813 206 P CB 0.082 31.753 31.700 -0.048 0.000 0.778 207 I N -1.785 118.762 120.570 -0.039 0.000 2.583 207 I HA 0.185 4.356 4.170 0.002 0.000 0.276 207 I C -0.739 175.400 176.117 0.038 0.000 1.089 207 I CA -1.024 60.275 61.300 -0.001 0.000 1.103 207 I CB 1.022 39.006 38.000 -0.026 0.000 1.209 207 I HN -0.230 nan 8.210 nan 0.000 0.484 208 F N 5.814 125.726 119.950 -0.064 0.000 2.421 208 F HA 0.389 4.916 4.527 0.001 0.000 0.358 208 F C 0.950 176.738 175.800 -0.019 0.000 1.115 208 F CA -0.299 57.687 58.000 -0.023 0.000 1.160 208 F CB 1.089 40.179 39.000 0.151 0.000 1.123 208 F HN 0.444 nan 8.300 nan 0.000 0.508 209 S N 4.253 119.678 115.700 -0.457 0.000 2.691 209 S HA 0.267 4.738 4.470 0.002 0.000 0.258 209 S C 0.705 175.017 174.600 -0.481 0.000 1.078 209 S CA -0.083 57.848 58.200 -0.449 0.000 1.000 209 S CB 0.284 63.364 63.200 -0.200 0.000 0.942 209 S HN 0.572 nan 8.310 nan 0.000 0.521 210 L N -0.068 120.919 121.223 -0.394 0.000 3.383 210 L HA 0.555 4.896 4.340 0.002 0.000 0.169 210 L C 0.420 177.224 176.870 -0.111 0.000 1.161 210 L CA -0.006 54.710 54.840 -0.206 0.000 0.847 210 L CB -0.035 42.042 42.059 0.029 0.000 1.514 210 L HN 0.238 nan 8.230 nan 0.000 0.582 211 S N -1.126 114.672 115.700 0.163 0.000 2.549 211 S HA 0.565 5.036 4.470 0.002 0.000 0.280 211 S C -2.520 172.392 174.600 0.520 0.000 1.109 211 S CA -0.357 58.028 58.200 0.308 0.000 0.905 211 S CB 1.901 65.171 63.200 0.116 0.000 1.081 211 S HN 0.222 nan 8.310 nan 0.000 0.477 212 W N 3.804 125.245 121.300 0.236 0.000 2.756 212 W HA 0.498 5.159 4.660 0.002 0.000 0.333 212 W C -1.371 175.116 176.519 -0.053 0.000 1.025 212 W CA -0.760 56.625 57.345 0.067 0.000 1.246 212 W CB 1.086 30.473 29.460 -0.122 0.000 1.358 212 W HN 0.523 nan 8.180 nan 0.000 0.444 213 T N 5.665 120.394 114.554 0.293 0.000 2.762 213 T HA 0.368 4.719 4.350 0.002 0.000 0.303 213 T C -0.031 174.610 174.700 -0.098 0.000 0.977 213 T CA -0.285 61.789 62.100 -0.043 0.000 0.961 213 T CB 0.551 69.385 68.868 -0.056 0.000 0.944 213 T HN 0.163 nan 8.240 nan 0.000 0.481 214 V N 5.338 125.041 119.914 -0.351 0.000 2.649 214 V HA 0.491 4.612 4.120 0.002 0.000 0.292 214 V C 0.169 176.160 176.094 -0.172 0.000 1.055 214 V CA -0.544 61.545 62.300 -0.351 0.000 1.023 214 V CB 0.783 32.303 31.823 -0.505 0.000 0.992 214 V HN 0.844 nan 8.190 nan 0.000 0.480 215 M N 3.748 123.286 119.600 -0.102 0.000 2.393 215 M HA 0.422 4.903 4.480 0.002 0.000 0.299 215 M C -1.090 175.218 176.300 0.013 0.000 1.103 215 M CA -0.523 54.724 55.300 -0.087 0.000 0.910 215 M CB 2.228 34.707 32.600 -0.200 0.000 1.659 215 M HN 0.815 nan 8.290 nan 0.000 0.445 216 H N 3.973 123.004 119.070 -0.065 0.000 2.725 216 H HA 0.459 5.016 4.556 0.002 0.000 0.283 216 H C -2.649 172.678 175.328 -0.003 0.000 1.110 216 H CA -1.711 54.327 56.048 -0.016 0.000 1.289 216 H CB 1.061 30.823 29.762 -0.000 0.000 1.400 216 H HN 0.232 nan 8.280 nan 0.000 0.493 217 P HA -0.024 nan 4.420 nan 0.000 0.264 217 P C -0.259 176.769 177.300 -0.453 0.000 1.183 217 P CA 0.376 63.326 63.100 -0.251 0.000 0.763 217 P CB 1.300 32.923 31.700 -0.128 0.000 0.807 218 I N 3.417 123.871 120.570 -0.194 0.000 2.328 218 I HA 0.236 4.407 4.170 0.002 0.000 0.287 218 I C 0.633 176.764 176.117 0.022 0.000 1.012 218 I CA -0.307 60.955 61.300 -0.064 0.000 1.195 218 I CB 0.948 38.997 38.000 0.082 0.000 1.350 218 I HN 0.399 nan 8.210 nan 0.000 0.464 219 D N 3.496 123.850 120.400 -0.078 0.000 2.837 219 D HA 0.155 4.796 4.640 0.002 0.000 0.294 219 D C 0.883 176.735 176.300 -0.747 0.000 1.158 219 D CA -0.572 53.213 54.000 -0.357 0.000 1.073 219 D CB 0.274 40.737 40.800 -0.561 0.000 1.419 219 D HN 0.499 nan 8.370 nan 0.000 0.584 220 H N -1.525 116.996 119.070 -0.916 0.000 2.568 220 H HA -0.004 4.553 4.556 0.002 0.000 0.281 220 H C 0.425 175.537 175.328 -0.361 0.000 1.028 220 H CA 1.028 56.462 56.048 -1.024 0.000 1.199 220 H CB -0.395 28.948 29.762 -0.699 0.000 1.352 220 H HN 0.500 nan 8.280 nan 0.000 0.605 221 H N 0.154 119.133 119.070 -0.152 0.000 2.750 221 H HA 0.117 4.674 4.556 0.002 0.000 0.263 221 H C 0.799 176.169 175.328 0.069 0.000 0.964 221 H CA -0.067 55.985 56.048 0.007 0.000 1.205 221 H CB 0.781 30.562 29.762 0.031 0.000 1.454 221 H HN 0.102 nan 8.280 nan 0.000 0.503 222 S N 1.966 117.779 115.700 0.188 0.000 2.516 222 S HA 0.011 4.482 4.470 0.002 0.000 0.282 222 S C -1.670 173.079 174.600 0.249 0.000 1.286 222 S CA -1.367 57.016 58.200 0.305 0.000 1.066 222 S CB 0.725 64.131 63.200 0.343 0.000 0.884 222 S HN 0.087 nan 8.310 nan 0.000 0.491 223 P HA -0.017 nan 4.420 nan 0.000 0.228 223 P C 0.644 177.968 177.300 0.039 0.000 1.151 223 P CA 0.865 63.944 63.100 -0.035 0.000 0.770 223 P CB -0.196 31.300 31.700 -0.340 0.000 0.786 224 I N -6.771 113.903 120.570 0.173 0.000 3.877 224 I HA 0.269 4.440 4.170 0.002 0.000 0.332 224 I C 0.017 176.273 176.117 0.232 0.000 1.525 224 I CA -1.022 60.397 61.300 0.199 0.000 1.146 224 I CB -0.589 37.562 38.000 0.251 0.000 1.137 224 I HN -0.249 nan 8.210 nan 0.000 0.424 225 Y N 2.977 123.344 120.300 0.113 0.000 2.497 225 Y HA 0.404 4.955 4.550 0.002 0.000 0.334 225 Y C 1.512 177.465 175.900 0.089 0.000 1.199 225 Y CA 0.609 58.766 58.100 0.095 0.000 1.425 225 Y CB 0.725 39.236 38.460 0.086 0.000 1.291 225 Y HN 0.470 nan 8.280 nan 0.000 0.562 226 G N 4.283 112.686 108.800 -0.662 0.000 2.395 226 G HA2 -0.326 3.635 3.960 0.002 0.000 0.300 226 G HA3 -0.326 3.635 3.960 0.002 0.000 0.300 226 G C -0.294 174.511 174.900 -0.158 0.000 0.998 226 G CA 0.624 45.426 45.100 -0.497 0.000 1.046 226 G HN 0.751 nan 8.290 nan 0.000 0.513 227 E N 0.132 120.319 120.200 -0.021 0.000 2.176 227 E HA 0.641 4.992 4.350 0.002 0.000 0.267 227 E C 0.960 177.609 176.600 0.082 0.000 0.893 227 E CA -0.014 56.424 56.400 0.062 0.000 0.761 227 E CB 1.037 30.829 29.700 0.153 0.000 1.133 227 E HN 0.374 nan 8.360 nan 0.000 0.409 228 T N 0.577 115.094 114.554 -0.062 0.000 2.867 228 T HA 0.173 4.524 4.350 0.002 0.000 0.286 228 T C 0.914 175.442 174.700 -0.288 0.000 1.022 228 T CA -0.471 61.442 62.100 -0.312 0.000 0.933 228 T CB 0.648 69.334 68.868 -0.304 0.000 1.280 228 T HN 0.410 nan 8.240 nan 0.000 0.566 229 D N 0.392 120.432 120.400 -0.600 0.000 2.097 229 D HA -0.085 4.556 4.640 0.002 0.000 0.197 229 D C 2.592 178.842 176.300 -0.083 0.000 0.984 229 D CA 1.972 55.816 54.000 -0.261 0.000 0.826 229 D CB -0.728 39.803 40.800 -0.449 0.000 0.973 229 D HN 0.823 nan 8.370 nan 0.000 0.460 230 E N -0.045 120.070 120.200 -0.141 0.000 2.086 230 E HA -0.259 4.092 4.350 0.002 0.000 0.200 230 E C 2.077 178.656 176.600 -0.035 0.000 1.012 230 E CA 2.758 59.111 56.400 -0.079 0.000 0.812 230 E CB -1.899 27.745 29.700 -0.093 0.000 0.743 230 E HN 0.631 nan 8.360 nan 0.000 0.453 231 T N -0.854 113.682 114.554 -0.030 0.000 2.867 231 T HA 0.020 4.371 4.350 0.002 0.000 0.268 231 T C 2.179 176.901 174.700 0.037 0.000 1.057 231 T CA 1.224 63.325 62.100 0.001 0.000 1.136 231 T CB -0.231 68.639 68.868 0.003 0.000 0.874 231 T HN 0.348 nan 8.240 nan 0.000 0.466 232 L N 0.225 121.498 121.223 0.083 0.000 2.044 232 L HA 0.032 4.373 4.340 0.002 0.000 0.205 232 L C 3.309 180.215 176.870 0.059 0.000 1.075 232 L CA 1.248 56.160 54.840 0.119 0.000 0.747 232 L CB -0.397 41.814 42.059 0.253 0.000 0.903 232 L HN 0.180 nan 8.230 nan 0.000 0.435 233 R N -0.083 120.440 120.500 0.038 0.000 2.105 233 R HA -0.166 4.175 4.340 0.002 0.000 0.239 233 R C 1.989 178.280 176.300 -0.016 0.000 1.135 233 R CA 1.443 57.534 56.100 -0.015 0.000 0.967 233 R CB -0.492 29.796 30.300 -0.021 0.000 0.861 233 R HN 0.405 nan 8.270 nan 0.000 0.442 234 N N 0.444 119.146 118.700 0.002 0.000 2.166 234 N HA -0.103 4.638 4.740 0.002 0.000 0.186 234 N C 1.444 176.967 175.510 0.022 0.000 1.019 234 N CA 1.680 54.735 53.050 0.008 0.000 0.856 234 N CB -0.140 38.347 38.487 -0.001 0.000 0.993 234 N HN 0.212 nan 8.380 nan 0.000 0.426 235 S N -0.478 115.234 115.700 0.020 0.000 2.631 235 S HA -0.003 4.468 4.470 0.002 0.000 0.217 235 S C 0.384 175.028 174.600 0.073 0.000 0.958 235 S CA -0.245 57.965 58.200 0.017 0.000 0.920 235 S CB -0.439 62.753 63.200 -0.013 0.000 0.776 235 S HN 0.358 nan 8.310 nan 0.000 0.517 236 H N 2.543 121.591 119.070 -0.037 0.000 2.626 236 H HA -0.168 4.389 4.556 0.001 0.000 0.317 236 H C -0.423 174.862 175.328 -0.072 0.000 1.140 236 H CA 0.749 56.774 56.048 -0.039 0.000 1.134 236 H CB -1.738 28.002 29.762 -0.038 0.000 1.486 236 H HN 0.719 nan 8.280 nan 0.000 0.417 237 S N 0.463 116.165 115.700 0.003 0.000 2.537 237 S HA 0.625 5.096 4.470 0.002 0.000 0.275 237 S C 0.239 174.735 174.600 -0.174 0.000 1.272 237 S CA -0.774 57.356 58.200 -0.116 0.000 1.050 237 S CB 2.700 65.792 63.200 -0.180 0.000 0.961 237 S HN 0.463 nan 8.310 nan 0.000 0.496 238 E N 0.591 120.613 120.200 -0.296 0.000 2.355 238 E HA 0.612 4.963 4.350 0.002 0.000 0.261 238 E C -1.529 174.751 176.600 -0.533 0.000 0.943 238 E CA -0.825 55.442 56.400 -0.221 0.000 0.806 238 E CB 1.269 30.918 29.700 -0.086 0.000 1.286 238 E HN 0.606 nan 8.360 nan 0.000 0.424 239 F N 1.183 121.142 119.950 0.016 0.000 2.507 239 F HA 0.347 4.874 4.527 0.001 0.000 0.328 239 F C -0.831 174.988 175.800 0.031 0.000 1.136 239 F CA -0.888 57.135 58.000 0.040 0.000 0.930 239 F CB 1.241 40.306 39.000 0.109 0.000 1.166 239 F HN 0.136 nan 8.300 nan 0.000 0.436 240 L N 4.694 125.988 121.223 0.118 0.000 2.313 240 L HA 0.763 5.104 4.340 0.002 0.000 0.283 240 L C -1.047 175.894 176.870 0.117 0.000 1.013 240 L CA -0.822 54.043 54.840 0.041 0.000 0.816 240 L CB 1.595 43.642 42.059 -0.021 0.000 1.236 240 L HN 0.362 nan 8.230 nan 0.000 0.419 241 V N 6.049 126.020 119.914 0.095 0.000 2.384 241 V HA 0.461 4.581 4.120 0.002 0.000 0.287 241 V C -0.614 175.605 176.094 0.209 0.000 1.020 241 V CA -0.672 61.744 62.300 0.193 0.000 0.850 241 V CB 1.568 33.572 31.823 0.301 0.000 0.987 241 V HN 0.621 nan 8.190 nan 0.000 0.436 242 L N 6.407 127.785 121.223 0.258 0.000 2.319 242 L HA 0.654 4.995 4.340 0.002 0.000 0.281 242 L C -1.046 176.040 176.870 0.360 0.000 1.005 242 L CA -0.244 54.769 54.840 0.290 0.000 0.828 242 L CB 1.107 43.283 42.059 0.195 0.000 1.227 242 L HN 0.556 nan 8.230 nan 0.000 0.415 243 F N 4.845 124.960 119.950 0.274 0.000 2.443 243 F HA 0.812 5.340 4.527 0.002 0.000 0.335 243 F C -0.187 175.754 175.800 0.235 0.000 1.104 243 F CA 0.154 58.269 58.000 0.192 0.000 1.013 243 F CB 1.696 40.761 39.000 0.108 0.000 1.136 243 F HN 0.731 nan 8.300 nan 0.000 0.470 244 T N 2.097 116.273 114.554 -0.630 0.000 2.894 244 T HA 0.900 5.251 4.350 0.002 0.000 0.309 244 T C -0.696 173.640 174.700 -0.607 0.000 1.208 244 T CA -0.335 61.544 62.100 -0.368 0.000 1.016 244 T CB 1.401 70.253 68.868 -0.027 0.000 1.192 244 T HN 1.305 nan 8.240 nan 0.000 0.491 245 G N 0.189 108.880 108.800 -0.183 0.000 2.441 245 G HA2 0.466 4.427 3.960 0.002 0.000 0.294 245 G HA3 0.466 4.427 3.960 0.002 0.000 0.294 245 G C -2.039 172.967 174.900 0.176 0.000 1.393 245 G CA -0.923 44.167 45.100 -0.018 0.000 0.796 245 G HN 1.169 nan 8.290 nan 0.000 0.494 246 H N 0.189 119.327 119.070 0.113 0.000 2.597 246 H HA 0.508 5.065 4.556 0.002 0.000 0.303 246 H C -0.356 175.082 175.328 0.184 0.000 1.057 246 H CA -0.530 55.608 56.048 0.151 0.000 1.261 246 H CB 0.479 30.303 29.762 0.103 0.000 1.397 246 H HN 0.442 nan 8.280 nan 0.000 0.461 247 H N 4.606 123.635 119.070 -0.069 0.000 2.742 247 H HA 0.033 4.590 4.556 0.002 0.000 0.302 247 H C 0.678 175.969 175.328 -0.061 0.000 1.069 247 H CA 0.329 56.400 56.048 0.039 0.000 1.446 247 H CB 0.735 30.620 29.762 0.206 0.000 1.462 247 H HN 0.914 nan 8.280 nan 0.000 0.499 248 E N 3.329 123.630 120.200 0.169 0.000 2.153 248 E HA -0.156 4.195 4.350 0.002 0.000 0.194 248 E C 1.993 178.632 176.600 0.065 0.000 0.988 248 E CA 1.021 57.505 56.400 0.140 0.000 0.811 248 E CB 0.251 29.995 29.700 0.074 0.000 0.746 248 E HN 0.753 nan 8.360 nan 0.000 0.466 249 A N 0.843 123.702 122.820 0.064 0.000 1.873 249 A HA -0.203 4.118 4.320 0.002 0.000 0.218 249 A C 1.777 179.086 177.584 -0.459 0.000 1.193 249 A CA 1.595 53.403 52.037 -0.382 0.000 0.629 249 A CB -0.795 17.633 19.000 -0.954 0.000 0.826 249 A HN 0.277 nan 8.150 nan 0.000 0.447 250 F N -1.543 118.379 119.950 -0.046 0.000 2.749 250 F HA 0.473 5.001 4.527 0.002 0.000 0.300 250 F C 1.504 177.280 175.800 -0.040 0.000 1.103 250 F CA 0.415 58.369 58.000 -0.076 0.000 1.342 250 F CB 0.041 38.955 39.000 -0.143 0.000 1.098 250 F HN 0.322 nan 8.300 nan 0.000 0.586 251 A N 1.205 124.077 122.820 0.086 0.000 2.745 251 A HA -0.256 4.065 4.320 0.002 0.000 0.296 251 A C 0.235 177.832 177.584 0.021 0.000 1.500 251 A CA 1.341 53.449 52.037 0.117 0.000 0.766 251 A CB -2.062 17.045 19.000 0.178 0.000 1.030 251 A HN 0.601 nan 8.150 nan 0.000 0.489 252 Q N -0.576 119.055 119.800 -0.282 0.000 2.522 252 Q HA 0.364 4.705 4.340 0.002 0.000 0.285 252 Q C -0.869 175.018 176.000 -0.188 0.000 0.982 252 Q CA -0.830 54.905 55.803 -0.113 0.000 0.805 252 Q CB 0.930 29.687 28.738 0.032 0.000 1.457 252 Q HN 0.619 nan 8.270 nan 0.000 0.394 253 N N 0.663 119.368 118.700 0.008 0.000 2.525 253 N HA 0.340 5.081 4.740 0.002 0.000 0.271 253 N C -0.524 175.052 175.510 0.110 0.000 1.194 253 N CA 0.259 53.362 53.050 0.089 0.000 0.964 253 N CB 1.273 39.848 38.487 0.147 0.000 1.126 253 N HN 0.390 nan 8.380 nan 0.000 0.452 254 V N -0.610 119.412 119.914 0.181 0.000 3.102 254 V HA 0.660 4.781 4.120 0.002 0.000 0.312 254 V C -0.450 175.821 176.094 0.296 0.000 1.135 254 V CA -0.821 61.597 62.300 0.197 0.000 1.022 254 V CB 2.224 34.215 31.823 0.281 0.000 1.056 254 V HN 0.869 nan 8.190 nan 0.000 0.436 255 H N 0.579 119.779 119.070 0.217 0.000 2.990 255 H HA 0.911 5.468 4.556 0.002 0.000 0.336 255 H C -1.128 174.397 175.328 0.329 0.000 1.306 255 H CA -0.569 55.644 56.048 0.276 0.000 1.118 255 H CB 1.778 31.637 29.762 0.161 0.000 1.856 255 H HN 1.462 nan 8.280 nan 0.000 0.538 256 A N 1.875 125.009 122.820 0.524 0.000 2.540 256 A HA 0.594 4.915 4.320 0.002 0.000 0.297 256 A C -1.005 176.902 177.584 0.539 0.000 1.056 256 A CA -0.934 51.377 52.037 0.456 0.000 0.700 256 A CB 1.887 21.184 19.000 0.496 0.000 1.280 256 A HN 0.923 nan 8.150 nan 0.000 0.398 257 R N 1.111 121.781 120.500 0.282 0.000 2.807 257 R HA 0.903 5.244 4.340 0.002 0.000 0.276 257 R C -0.942 175.155 176.300 -0.337 0.000 0.979 257 R CA -0.780 55.360 56.100 0.067 0.000 0.928 257 R CB 1.691 32.042 30.300 0.085 0.000 1.191 257 R HN 0.827 nan 8.270 nan 0.000 0.471 258 H N -0.174 118.518 119.070 -0.630 0.000 3.037 258 H HA 0.695 5.252 4.556 0.001 0.000 0.355 258 H C -1.923 173.067 175.328 -0.563 0.000 1.263 258 H CA -0.163 55.376 56.048 -0.848 0.000 1.129 258 H CB 2.471 31.226 29.762 -1.678 0.000 1.861 258 H HN 0.973 nan 8.280 nan 0.000 0.546 259 A N 2.771 124.950 122.820 -1.068 0.000 2.449 259 A HA 0.636 4.957 4.320 0.002 0.000 0.302 259 A C -1.946 175.205 177.584 -0.721 0.000 1.048 259 A CA -0.520 51.134 52.037 -0.638 0.000 0.708 259 A CB 0.951 19.736 19.000 -0.359 0.000 1.274 259 A HN 0.554 nan 8.150 nan 0.000 0.410 260 Y N 0.891 121.174 120.300 -0.028 0.000 2.446 260 Y HA 0.554 5.105 4.550 0.002 0.000 0.345 260 Y C 0.914 176.872 175.900 0.097 0.000 0.984 260 Y CA -0.484 57.646 58.100 0.050 0.000 1.058 260 Y CB 2.455 40.984 38.460 0.115 0.000 1.220 260 Y HN 0.791 nan 8.280 nan 0.000 0.455 261 S N -0.487 115.348 115.700 0.225 0.000 2.713 261 S HA 0.184 4.655 4.470 0.002 0.000 0.283 261 S C 1.133 175.852 174.600 0.199 0.000 1.161 261 S CA -0.573 57.719 58.200 0.153 0.000 0.999 261 S CB 0.830 64.066 63.200 0.060 0.000 1.039 261 S HN 0.971 nan 8.310 nan 0.000 0.548 262 C N -0.004 119.393 119.300 0.162 0.000 2.398 262 C HA -0.119 4.342 4.460 0.002 0.000 0.279 262 C C 1.945 177.027 174.990 0.154 0.000 1.250 262 C CA 0.984 60.123 59.018 0.200 0.000 1.786 262 C CB -1.614 26.207 27.740 0.135 0.000 2.018 262 C HN 0.943 nan 8.230 nan 0.000 0.494 263 D N 1.079 121.540 120.400 0.101 0.000 2.349 263 D HA -0.086 4.555 4.640 0.002 0.000 0.224 263 D C 1.268 177.607 176.300 0.064 0.000 1.029 263 D CA 0.570 54.621 54.000 0.085 0.000 0.879 263 D CB -0.577 40.254 40.800 0.051 0.000 0.906 263 D HN 0.715 nan 8.370 nan 0.000 0.528 264 E N 0.649 120.886 120.200 0.061 0.000 2.463 264 E HA 0.185 4.536 4.350 0.002 0.000 0.193 264 E C 0.487 177.018 176.600 -0.115 0.000 1.041 264 E CA -0.150 56.267 56.400 0.029 0.000 0.879 264 E CB 0.748 30.539 29.700 0.152 0.000 0.997 264 E HN 0.411 nan 8.360 nan 0.000 0.478 265 I N 2.240 122.724 120.570 -0.143 0.000 2.312 265 I HA 0.182 4.353 4.170 0.002 0.000 0.291 265 I C 0.174 176.114 176.117 -0.295 0.000 1.031 265 I CA -0.434 60.651 61.300 -0.358 0.000 1.293 265 I CB 0.804 38.492 38.000 -0.521 0.000 1.403 265 I HN -0.116 nan 8.210 nan 0.000 0.484 266 I N 6.346 126.714 120.570 -0.337 0.000 2.269 266 I HA 0.106 4.277 4.170 0.002 0.000 0.293 266 I C -0.518 175.448 176.117 -0.251 0.000 1.106 266 I CA -0.349 60.822 61.300 -0.215 0.000 1.248 266 I CB 0.110 37.964 38.000 -0.244 0.000 1.444 266 I HN 0.488 nan 8.210 nan 0.000 0.497 267 W N 5.647 126.842 121.300 -0.176 0.000 2.251 267 W HA 0.359 5.020 4.660 0.001 0.000 0.327 267 W C 1.507 177.910 176.519 -0.192 0.000 1.361 267 W CA 0.954 58.198 57.345 -0.168 0.000 1.234 267 W CB 0.307 29.693 29.460 -0.123 0.000 1.212 267 W HN 0.771 nan 8.180 nan 0.000 0.557 268 G N 1.674 110.450 108.800 -0.040 0.000 2.234 268 G HA2 -0.245 3.716 3.960 0.002 0.000 0.260 268 G HA3 -0.245 3.716 3.960 0.002 0.000 0.260 268 G C 0.660 175.339 174.900 -0.369 0.000 0.987 268 G CA -0.185 44.828 45.100 -0.144 0.000 0.625 268 G HN 1.013 nan 8.290 nan 0.000 0.532 269 G N -0.633 107.949 108.800 -0.363 0.000 2.594 269 G HA2 0.517 4.478 3.960 0.002 0.000 0.243 269 G HA3 0.517 4.478 3.960 0.002 0.000 0.243 269 G C -0.576 173.946 174.900 -0.630 0.000 1.229 269 G CA 0.046 44.899 45.100 -0.411 0.000 0.843 269 G HN 0.664 nan 8.290 nan 0.000 0.578 270 H N -0.684 118.282 119.070 -0.174 0.000 2.689 270 H HA 0.275 4.832 4.556 0.002 0.000 0.346 270 H C -0.737 174.506 175.328 -0.142 0.000 1.037 270 H CA -0.617 55.361 56.048 -0.117 0.000 1.234 270 H CB 1.423 31.180 29.762 -0.008 0.000 1.572 270 H HN 0.401 nan 8.280 nan 0.000 0.524 271 F N 2.207 122.179 119.950 0.036 0.000 2.608 271 F HA -0.012 4.515 4.527 0.001 0.000 0.380 271 F C 0.774 176.582 175.800 0.013 0.000 1.083 271 F CA 0.000 57.981 58.000 -0.033 0.000 1.266 271 F CB 0.310 39.248 39.000 -0.104 0.000 1.076 271 F HN 0.245 nan 8.300 nan 0.000 0.574 272 V N 2.817 122.840 119.914 0.181 0.000 3.287 272 V HA -0.109 4.012 4.120 0.002 0.000 0.306 272 V C 0.187 176.349 176.094 0.114 0.000 1.103 272 V CA -0.110 62.264 62.300 0.123 0.000 1.159 272 V CB 0.859 32.735 31.823 0.089 0.000 1.036 272 V HN 0.581 nan 8.190 nan 0.000 0.487 273 D N 0.917 121.375 120.400 0.096 0.000 2.277 273 D HA 0.190 4.830 4.640 0.002 0.000 0.249 273 D C 0.719 177.033 176.300 0.025 0.000 1.134 273 D CA -0.155 53.901 54.000 0.093 0.000 0.863 273 D CB 1.779 42.666 40.800 0.146 0.000 1.143 273 D HN 0.306 nan 8.370 nan 0.000 0.458 274 V N 1.973 121.821 119.914 -0.110 0.000 3.129 274 V HA 0.245 4.366 4.120 0.002 0.000 0.259 274 V C 0.741 176.681 176.094 -0.256 0.000 1.116 274 V CA 0.323 62.494 62.300 -0.214 0.000 1.127 274 V CB -1.107 30.517 31.823 -0.330 0.000 0.742 274 V HN 0.260 nan 8.190 nan 0.000 0.474 275 F N 1.306 121.284 119.950 0.047 0.000 2.375 275 F HA 0.648 5.176 4.527 0.002 0.000 0.333 275 F C 0.737 176.553 175.800 0.027 0.000 1.104 275 F CA -0.101 57.918 58.000 0.031 0.000 1.149 275 F CB 1.437 40.453 39.000 0.028 0.000 1.190 275 F HN -0.100 nan 8.300 nan 0.000 0.533 276 T N 0.337 115.026 114.554 0.226 0.000 2.903 276 T HA 0.420 4.771 4.350 0.002 0.000 0.299 276 T C -0.845 173.917 174.700 0.103 0.000 1.093 276 T CA -0.911 61.264 62.100 0.125 0.000 1.002 276 T CB 1.802 70.718 68.868 0.080 0.000 1.127 276 T HN 0.428 nan 8.240 nan 0.000 0.488 277 T N 2.650 117.244 114.554 0.067 0.000 2.758 277 T HA 0.539 4.890 4.350 0.002 0.000 0.285 277 T C 0.435 175.156 174.700 0.036 0.000 0.981 277 T CA -0.648 61.478 62.100 0.044 0.000 0.965 277 T CB 0.415 69.301 68.868 0.030 0.000 0.927 277 T HN 0.316 nan 8.240 nan 0.000 0.448 278 L N 4.764 126.005 121.223 0.030 0.000 2.474 278 L HA 0.196 4.537 4.340 0.002 0.000 0.259 278 L C -0.552 176.328 176.870 0.017 0.000 1.232 278 L CA -1.796 53.058 54.840 0.023 0.000 0.821 278 L CB 0.300 42.371 42.059 0.019 0.000 1.108 278 L HN 0.419 nan 8.230 nan 0.000 0.495 279 P HA -0.213 nan 4.420 nan 0.000 0.216 279 P C 0.830 178.135 177.300 0.008 0.000 1.150 279 P CA 1.320 64.426 63.100 0.011 0.000 0.837 279 P CB 0.117 31.822 31.700 0.009 0.000 0.786 280 D N -0.361 120.044 120.400 0.008 0.000 2.309 280 D HA -0.067 4.574 4.640 0.002 0.000 0.212 280 D C 1.468 177.771 176.300 0.005 0.000 0.968 280 D CA 1.552 55.555 54.000 0.005 0.000 0.882 280 D CB -0.754 40.049 40.800 0.005 0.000 0.918 280 D HN 0.255 nan 8.370 nan 0.000 0.503 281 G N 0.303 109.108 108.800 0.007 0.000 2.141 281 G HA2 -0.283 3.678 3.960 0.002 0.000 0.231 281 G HA3 -0.283 3.678 3.960 0.002 0.000 0.231 281 G C 0.027 174.929 174.900 0.005 0.000 0.984 281 G CA 0.143 45.246 45.100 0.005 0.000 0.660 281 G HN 0.594 nan 8.290 nan 0.000 0.525 282 R N 0.253 120.758 120.500 0.008 0.000 2.346 282 R HA 0.755 5.096 4.340 0.002 0.000 0.311 282 R C 0.351 176.662 176.300 0.018 0.000 0.983 282 R CA -1.058 55.046 56.100 0.008 0.000 0.880 282 R CB 1.438 31.742 30.300 0.006 0.000 1.100 282 R HN 0.069 nan 8.270 nan 0.000 0.453 283 R N 1.254 121.764 120.500 0.017 0.000 2.734 283 R HA 0.347 4.688 4.340 0.002 0.000 0.266 283 R C -0.266 176.074 176.300 0.066 0.000 1.044 283 R CA 0.190 56.315 56.100 0.040 0.000 1.128 283 R CB 1.116 31.424 30.300 0.014 0.000 1.010 283 R HN 0.854 nan 8.270 nan 0.000 0.461 284 A N 1.724 124.613 122.820 0.114 0.000 2.593 284 A HA 0.598 4.919 4.320 0.002 0.000 0.290 284 A C -1.739 175.930 177.584 0.141 0.000 1.126 284 A CA -0.688 51.410 52.037 0.100 0.000 0.695 284 A CB 1.727 20.761 19.000 0.056 0.000 1.290 284 A HN 0.456 nan 8.150 nan 0.000 0.414 285 L N 1.036 122.290 121.223 0.051 0.000 2.376 285 L HA 0.655 4.995 4.340 0.002 0.000 0.275 285 L C -1.376 175.454 176.870 -0.066 0.000 0.987 285 L CA -0.155 54.655 54.840 -0.050 0.000 0.828 285 L CB 1.707 43.713 42.059 -0.087 0.000 1.249 285 L HN 0.674 nan 8.230 nan 0.000 0.409 286 D N 4.623 124.977 120.400 -0.077 0.000 2.392 286 D HA 0.241 4.882 4.640 0.002 0.000 0.228 286 D C 0.755 177.028 176.300 -0.046 0.000 1.074 286 D CA -0.194 53.780 54.000 -0.043 0.000 0.838 286 D CB 1.125 41.920 40.800 -0.009 0.000 1.067 286 D HN 0.668 nan 8.370 nan 0.000 0.511 287 L N 2.972 124.165 121.223 -0.050 0.000 2.395 287 L HA 0.103 4.444 4.340 0.002 0.000 0.218 287 L C 2.317 179.222 176.870 0.057 0.000 1.130 287 L CA 0.608 55.417 54.840 -0.052 0.000 0.826 287 L CB -0.027 41.961 42.059 -0.119 0.000 0.941 287 L HN 0.495 nan 8.230 nan 0.000 0.451 288 G N 0.727 109.562 108.800 0.057 0.000 2.446 288 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 288 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 288 G C 1.624 176.598 174.900 0.123 0.000 1.168 288 G CA 0.457 45.614 45.100 0.094 0.000 0.771 288 G HN 0.329 nan 8.290 nan 0.000 0.551 289 K N -0.405 120.049 120.400 0.090 0.000 2.362 289 K HA 0.012 4.333 4.320 0.002 0.000 0.200 289 K C 2.017 178.679 176.600 0.104 0.000 1.046 289 K CA 0.431 56.770 56.287 0.086 0.000 0.952 289 K CB -0.243 32.288 32.500 0.051 0.000 0.753 289 K HN 0.310 nan 8.250 nan 0.000 0.466 290 F N 1.841 121.748 119.950 -0.073 0.000 2.147 290 F HA -0.280 4.248 4.527 0.001 0.000 0.301 290 F C 1.916 177.626 175.800 -0.150 0.000 1.084 290 F CA 1.736 59.624 58.000 -0.187 0.000 1.268 290 F CB -0.033 38.773 39.000 -0.324 0.000 1.009 290 F HN 0.185 nan 8.300 nan 0.000 0.486 291 H N -0.343 118.772 119.070 0.075 0.000 2.539 291 H HA 0.204 4.761 4.556 0.002 0.000 0.269 291 H C 0.068 175.430 175.328 0.057 0.000 0.980 291 H CA 0.102 56.175 56.048 0.041 0.000 1.152 291 H CB -0.221 29.610 29.762 0.115 0.000 1.407 291 H HN 0.359 nan 8.280 nan 0.000 0.564 292 E N 1.367 121.654 120.200 0.145 0.000 2.259 292 E HA 0.294 4.645 4.350 0.002 0.000 0.281 292 E C -0.236 176.394 176.600 0.050 0.000 1.037 292 E CA -0.197 56.260 56.400 0.095 0.000 0.854 292 E CB 1.453 31.204 29.700 0.085 0.000 1.051 292 E HN 0.197 nan 8.360 nan 0.000 0.409 293 I N 2.735 123.287 120.570 -0.031 0.000 2.389 293 I HA 0.320 4.491 4.170 0.002 0.000 0.288 293 I C 0.171 176.256 176.117 -0.053 0.000 0.999 293 I CA -0.870 60.344 61.300 -0.144 0.000 1.129 293 I CB 1.657 39.458 38.000 -0.332 0.000 1.288 293 I HN 0.496 nan 8.210 nan 0.000 0.444 294 A N 5.844 128.663 122.820 -0.001 0.000 2.445 294 A HA 0.448 4.768 4.320 0.002 0.000 0.242 294 A C -0.256 177.355 177.584 0.046 0.000 1.075 294 A CA 0.201 52.275 52.037 0.061 0.000 0.777 294 A CB 0.797 19.866 19.000 0.116 0.000 1.013 294 A HN 0.792 nan 8.150 nan 0.000 0.493 295 Q N -0.111 119.733 119.800 0.074 0.000 2.386 295 Q HA 0.259 4.600 4.340 0.002 0.000 0.274 295 Q C -1.545 174.484 176.000 0.049 0.000 1.011 295 Q CA -0.652 55.156 55.803 0.009 0.000 0.867 295 Q CB 1.446 30.119 28.738 -0.107 0.000 1.409 295 Q HN 0.941 nan 8.270 nan 0.000 0.395 296 H N 3.695 122.721 119.070 -0.073 0.000 2.552 296 H HA 0.292 4.849 4.556 0.002 0.000 0.311 296 H C -1.221 174.027 175.328 -0.133 0.000 1.071 296 H CA -0.004 56.033 56.048 -0.018 0.000 1.307 296 H CB 0.591 30.368 29.762 0.026 0.000 1.416 296 H HN 0.639 nan 8.280 nan 0.000 0.464 297 H N 5.057 124.025 119.070 -0.171 0.000 2.504 297 H HA 0.067 4.624 4.556 0.002 0.000 0.322 297 H C 0.055 175.351 175.328 -0.053 0.000 1.055 297 H CA -0.461 55.569 56.048 -0.031 0.000 1.231 297 H CB 1.200 30.927 29.762 -0.059 0.000 1.417 297 H HN 0.648 nan 8.280 nan 0.000 0.472 298 H N 2.960 122.136 119.070 0.177 0.000 2.539 298 H HA 0.119 4.676 4.556 0.002 0.000 0.293 298 H C 0.844 176.232 175.328 0.100 0.000 1.156 298 H CA 0.994 57.154 56.048 0.187 0.000 1.012 298 H CB -0.901 29.005 29.762 0.239 0.000 1.600 298 H HN 1.112 nan 8.280 nan 0.000 0.538 299 H N 0.000 119.190 119.070 0.200 0.000 2.539 299 H HA 0.000 4.557 4.556 0.002 0.000 0.296 299 H CA 0.000 56.131 56.048 0.139 0.000 1.023 299 H CB 0.000 29.841 29.762 0.131 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496