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 1o8i_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNARLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE AcK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 T N -1.631 112.919 114.554 -0.006 0.000 3.252 2 T HA 0.346 4.709 4.350 0.022 0.000 0.286 2 T C -0.180 174.444 174.700 -0.127 0.000 1.013 2 T CA 0.364 62.440 62.100 -0.040 0.000 0.914 2 T CB -0.234 68.626 68.868 -0.013 0.000 1.131 2 T HN 0.613 nan 8.240 nan 0.000 0.529 3 D N 2.480 122.805 120.400 -0.125 0.000 2.325 3 D HA 0.266 4.919 4.640 0.022 0.000 0.251 3 D C 1.381 177.453 176.300 -0.381 0.000 1.196 3 D CA 0.220 54.118 54.000 -0.171 0.000 0.866 3 D CB 1.304 42.071 40.800 -0.056 0.000 1.101 3 D HN 0.307 nan 8.370 nan 0.000 0.476 4 T N 0.525 114.749 114.554 -0.550 0.000 3.054 4 T HA 0.309 4.673 4.350 0.022 0.000 0.255 4 T C 1.501 176.028 174.700 -0.289 0.000 1.035 4 T CA 0.227 61.756 62.100 -0.952 0.000 0.941 4 T CB 0.204 68.241 68.868 -1.385 0.000 1.026 4 T HN 0.618 nan 8.240 nan 0.000 0.533 5 G N 0.039 108.724 108.800 -0.192 0.000 2.136 5 G HA2 0.152 4.125 3.960 0.022 0.000 0.242 5 G HA3 0.152 4.125 3.960 0.022 0.000 0.242 5 G C 0.387 175.051 174.900 -0.393 0.000 0.989 5 G CA -0.187 44.852 45.100 -0.102 0.000 0.682 5 G HN 1.278 nan 8.290 nan 0.000 0.522 6 G N -2.458 105.893 108.800 -0.748 0.000 2.706 6 G HA2 0.566 4.539 3.960 0.022 0.000 0.307 6 G HA3 0.566 4.539 3.960 0.022 0.000 0.307 6 G C 0.297 174.488 174.900 -1.181 0.000 1.307 6 G CA 0.126 44.491 45.100 -1.225 0.000 0.790 6 G HN 0.114 nan 8.290 nan 0.000 0.503 7 Y N 0.521 120.503 120.300 -0.529 0.000 2.256 7 Y HA 0.192 4.755 4.550 0.022 0.000 0.288 7 Y C 2.295 178.135 175.900 -0.100 0.000 1.155 7 Y CA 1.132 59.165 58.100 -0.112 0.000 1.203 7 Y CB -0.294 38.221 38.460 0.092 0.000 0.980 7 Y HN 0.505 nan 8.280 nan 0.000 0.530 8 A N 0.516 123.328 122.820 -0.013 0.000 2.409 8 A HA 0.632 4.966 4.320 0.022 0.000 0.262 8 A C 0.040 177.549 177.584 -0.126 0.000 1.113 8 A CA 0.067 52.084 52.037 -0.033 0.000 0.790 8 A CB -0.148 18.837 19.000 -0.024 0.000 1.046 8 A HN 0.277 nan 8.150 nan 0.000 0.496 9 A N 2.706 125.493 122.820 -0.055 0.000 2.431 9 A HA 0.669 5.003 4.320 0.022 0.000 0.318 9 A C -0.120 177.446 177.584 -0.030 0.000 1.330 9 A CA -0.067 51.927 52.037 -0.072 0.000 0.804 9 A CB 0.578 19.570 19.000 -0.013 0.000 1.135 9 A HN 1.193 nan 8.150 nan 0.000 0.483 10 T N 0.301 114.827 114.554 -0.047 0.000 2.889 10 T HA 0.579 4.943 4.350 0.022 0.000 0.315 10 T C 0.340 175.087 174.700 0.079 0.000 1.291 10 T CA 0.507 62.631 62.100 0.041 0.000 1.028 10 T CB 1.565 70.492 68.868 0.097 0.000 1.235 10 T HN 1.151 nan 8.240 nan 0.000 0.491 11 A N 1.836 124.722 122.820 0.110 0.000 2.390 11 A HA 0.694 5.027 4.320 0.022 0.000 0.232 11 A C 1.523 179.211 177.584 0.172 0.000 1.233 11 A CA 1.084 53.208 52.037 0.144 0.000 0.907 11 A CB -0.909 18.153 19.000 0.103 0.000 0.967 11 A HN 1.975 nan 8.150 nan 0.000 0.512 12 G N -0.249 108.651 108.800 0.167 0.000 2.561 12 G HA2 -0.152 3.821 3.960 0.022 0.000 0.289 12 G HA3 -0.152 3.821 3.960 0.022 0.000 0.289 12 G C 1.195 176.179 174.900 0.139 0.000 1.169 12 G CA 0.217 45.413 45.100 0.159 0.000 0.980 12 G HN 1.321 nan 8.290 nan 0.000 0.550 13 G N 0.143 109.019 108.800 0.127 0.000 2.985 13 G HA2 0.176 4.149 3.960 0.022 0.000 0.209 13 G HA3 0.176 4.149 3.960 0.022 0.000 0.209 13 G C 0.788 175.754 174.900 0.110 0.000 1.165 13 G CA 0.764 45.940 45.100 0.125 0.000 0.776 13 G HN 0.580 nan 8.290 nan 0.000 0.541 14 N N 1.401 120.164 118.700 0.105 0.000 3.243 14 N HA 0.157 4.910 4.740 0.022 0.000 0.310 14 N C 0.311 175.872 175.510 0.085 0.000 1.313 14 N CA 0.080 53.184 53.050 0.091 0.000 1.204 14 N CB 0.768 39.310 38.487 0.093 0.000 1.483 14 N HN 0.272 nan 8.380 nan 0.000 0.553 15 V N -2.626 117.340 119.914 0.086 0.000 3.240 15 V HA 0.501 4.635 4.120 0.022 0.000 0.306 15 V C 0.814 176.948 176.094 0.067 0.000 1.227 15 V CA -0.785 61.561 62.300 0.075 0.000 1.047 15 V CB 1.021 32.892 31.823 0.080 0.000 1.203 15 V HN -0.050 nan 8.190 nan 0.000 0.471 16 T N 0.529 115.118 114.554 0.059 0.000 2.832 16 T HA 0.526 4.890 4.350 0.022 0.000 0.296 16 T C 0.991 175.725 174.700 0.056 0.000 0.968 16 T CA 1.294 63.424 62.100 0.050 0.000 1.107 16 T CB 0.024 68.916 68.868 0.040 0.000 0.916 16 T HN 2.295 nan 8.240 nan 0.000 0.517 17 G N 2.861 111.690 108.800 0.048 0.000 2.143 17 G HA2 -0.098 3.875 3.960 0.022 0.000 0.249 17 G HA3 -0.098 3.875 3.960 0.022 0.000 0.249 17 G C 0.289 175.231 174.900 0.069 0.000 0.981 17 G CA 0.024 45.153 45.100 0.047 0.000 0.665 17 G HN 1.181 nan 8.290 nan 0.000 0.528 18 A N -0.371 122.497 122.820 0.081 0.000 2.462 18 A HA 0.617 4.951 4.320 0.022 0.000 0.243 18 A C 0.530 178.163 177.584 0.082 0.000 1.076 18 A CA 0.541 52.645 52.037 0.111 0.000 0.773 18 A CB 0.852 19.912 19.000 0.100 0.000 1.010 18 A HN 1.202 nan 8.150 nan 0.000 0.493 19 V N 2.887 122.875 119.914 0.124 0.000 2.370 19 V HA 0.325 4.459 4.120 0.022 0.000 0.283 19 V C 0.324 176.473 176.094 0.091 0.000 1.023 19 V CA -0.376 61.962 62.300 0.063 0.000 0.857 19 V CB 1.376 33.201 31.823 0.003 0.000 0.985 19 V HN 0.868 nan 8.190 nan 0.000 0.443 20 S N 5.655 121.384 115.700 0.049 0.000 2.499 20 S HA 0.592 5.075 4.470 0.022 0.000 0.279 20 S C -0.248 174.376 174.600 0.040 0.000 1.219 20 S CA -0.788 57.440 58.200 0.045 0.000 1.062 20 S CB 0.719 63.936 63.200 0.029 0.000 0.978 20 S HN 0.587 nan 8.310 nan 0.000 0.489 21 K N 1.835 122.262 120.400 0.044 0.000 2.426 21 K HA 0.501 4.834 4.320 0.022 0.000 0.251 21 K C -0.836 175.782 176.600 0.029 0.000 0.941 21 K CA -0.684 55.626 56.287 0.037 0.000 0.808 21 K CB 2.023 34.554 32.500 0.050 0.000 1.265 21 K HN 0.428 nan 8.250 nan 0.000 0.432 22 T N 1.080 115.646 114.554 0.020 0.000 2.771 22 T HA 0.538 4.901 4.350 0.022 0.000 0.281 22 T C -0.565 174.146 174.700 0.018 0.000 0.982 22 T CA -0.570 61.538 62.100 0.013 0.000 0.978 22 T CB 1.218 70.082 68.868 -0.006 0.000 0.930 22 T HN 0.569 nan 8.240 nan 0.000 0.447 23 A N 2.274 125.120 122.820 0.042 0.000 2.288 23 A HA 0.601 4.934 4.320 0.022 0.000 0.320 23 A C 1.151 178.751 177.584 0.028 0.000 1.217 23 A CA -0.717 51.362 52.037 0.070 0.000 0.840 23 A CB 0.561 19.652 19.000 0.152 0.000 1.179 23 A HN 0.867 nan 8.150 nan 0.000 0.504 24 T N -1.319 113.233 114.554 -0.005 0.000 3.069 24 T HA 0.396 4.759 4.350 0.022 0.000 0.252 24 T C 0.532 175.218 174.700 -0.024 0.000 1.053 24 T CA 0.613 62.665 62.100 -0.079 0.000 0.964 24 T CB -0.616 68.216 68.868 -0.061 0.000 1.005 24 T HN 1.498 nan 8.240 nan 0.000 0.532 25 S N -0.459 115.303 115.700 0.104 0.000 2.636 25 S HA 0.467 4.950 4.470 0.022 0.000 0.268 25 S C 0.709 175.367 174.600 0.096 0.000 1.159 25 S CA -0.686 57.607 58.200 0.156 0.000 0.815 25 S CB 1.118 64.339 63.200 0.034 0.000 1.130 25 S HN 0.066 nan 8.310 nan 0.000 0.471 26 M N 0.426 119.942 119.600 -0.140 0.000 2.159 26 M HA -0.111 4.382 4.480 0.022 0.000 0.263 26 M C 2.048 178.135 176.300 -0.356 0.000 1.063 26 M CA 2.138 57.068 55.300 -0.616 0.000 1.110 26 M CB -0.445 31.511 32.600 -1.075 0.000 1.374 26 M HN 0.886 nan 8.290 nan 0.000 0.411 27 Q N 0.840 120.515 119.800 -0.208 0.000 2.124 27 Q HA -0.183 4.170 4.340 0.022 0.000 0.202 27 Q C 1.276 177.217 176.000 -0.098 0.000 0.977 27 Q CA 2.112 57.830 55.803 -0.142 0.000 0.850 27 Q CB -0.308 28.374 28.738 -0.094 0.000 0.901 27 Q HN 0.541 nan 8.270 nan 0.000 0.429 28 D N -0.444 119.919 120.400 -0.062 0.000 2.144 28 D HA -0.123 4.531 4.640 0.022 0.000 0.199 28 D C 1.755 178.030 176.300 -0.041 0.000 0.984 28 D CA 1.093 55.075 54.000 -0.030 0.000 0.834 28 D CB -0.130 40.672 40.800 0.004 0.000 0.955 28 D HN 0.363 nan 8.370 nan 0.000 0.465 29 I N 0.255 120.787 120.570 -0.063 0.000 2.179 29 I HA -0.236 3.948 4.170 0.022 0.000 0.242 29 I C 2.368 178.414 176.117 -0.118 0.000 1.088 29 I CA 0.631 61.879 61.300 -0.087 0.000 1.357 29 I CB -0.318 37.602 38.000 -0.133 0.000 1.051 29 I HN -0.092 nan 8.210 nan 0.000 0.409 30 V N 1.396 121.224 119.914 -0.142 0.000 2.287 30 V HA -0.318 3.815 4.120 0.022 0.000 0.248 30 V C 1.998 178.042 176.094 -0.082 0.000 1.053 30 V CA 2.529 64.754 62.300 -0.124 0.000 1.027 30 V CB -1.052 30.693 31.823 -0.131 0.000 0.646 30 V HN 0.487 nan 8.190 nan 0.000 0.447 31 N N -0.100 118.562 118.700 -0.064 0.000 2.166 31 N HA -0.103 4.650 4.740 0.022 0.000 0.186 31 N C 1.839 177.333 175.510 -0.026 0.000 1.019 31 N CA 1.311 54.339 53.050 -0.036 0.000 0.856 31 N CB -0.211 38.261 38.487 -0.025 0.000 0.993 31 N HN 0.417 nan 8.380 nan 0.000 0.426 32 I N 1.013 121.563 120.570 -0.034 0.000 2.226 32 I HA -0.238 3.945 4.170 0.022 0.000 0.245 32 I C 1.958 178.039 176.117 -0.059 0.000 1.100 32 I CA 1.099 62.387 61.300 -0.020 0.000 1.374 32 I CB -0.172 37.818 38.000 -0.017 0.000 1.057 32 I HN 0.150 nan 8.210 nan 0.000 0.413 33 I N 0.414 120.912 120.570 -0.121 0.000 2.315 33 I HA -0.286 3.897 4.170 0.022 0.000 0.248 33 I C 2.116 178.177 176.117 -0.093 0.000 1.117 33 I CA 1.510 62.684 61.300 -0.211 0.000 1.404 33 I CB -0.391 37.452 38.000 -0.262 0.000 1.071 33 I HN 0.226 nan 8.210 nan 0.000 0.419 34 D N 0.969 121.342 120.400 -0.045 0.000 2.144 34 D HA -0.154 4.500 4.640 0.022 0.000 0.199 34 D C 2.174 178.484 176.300 0.016 0.000 0.984 34 D CA 1.352 55.352 54.000 -0.000 0.000 0.834 34 D CB 0.119 40.917 40.800 -0.003 0.000 0.955 34 D HN 0.297 nan 8.370 nan 0.000 0.465 35 A N 0.130 122.961 122.820 0.019 0.000 2.015 35 A HA 0.145 4.478 4.320 0.022 0.000 0.219 35 A C 2.154 179.770 177.584 0.053 0.000 1.163 35 A CA 1.414 53.486 52.037 0.060 0.000 0.646 35 A CB -0.600 18.453 19.000 0.089 0.000 0.806 35 A HN 0.275 nan 8.150 nan 0.000 0.448 36 A N -0.526 122.257 122.820 -0.063 0.000 2.239 36 A HA 0.041 4.374 4.320 0.022 0.000 0.209 36 A C 1.902 179.330 177.584 -0.259 0.000 1.171 36 A CA 0.579 52.354 52.037 -0.436 0.000 0.768 36 A CB -0.357 18.424 19.000 -0.366 0.000 0.790 36 A HN 0.534 nan 8.150 nan 0.000 0.478 37 R N -0.925 119.555 120.500 -0.033 0.000 2.312 37 R HA 0.294 4.647 4.340 0.022 0.000 0.205 37 R C -0.441 175.856 176.300 -0.004 0.000 0.904 37 R CA -0.014 56.082 56.100 -0.005 0.000 1.052 37 R CB 0.086 30.414 30.300 0.047 0.000 1.014 37 R HN 0.385 nan 8.270 nan 0.000 0.503 38 L N 2.177 123.421 121.223 0.035 0.000 2.307 38 L HA 0.218 4.572 4.340 0.022 0.000 0.282 38 L C 0.029 176.974 176.870 0.124 0.000 1.051 38 L CA -1.015 53.868 54.840 0.073 0.000 0.804 38 L CB 1.076 43.184 42.059 0.081 0.000 1.197 38 L HN 0.049 nan 8.230 nan 0.000 0.431 39 D N 2.058 122.512 120.400 0.091 0.000 2.478 39 D HA 0.216 4.870 4.640 0.022 0.000 0.269 39 D C 1.051 177.404 176.300 0.088 0.000 1.232 39 D CA -0.177 53.883 54.000 0.100 0.000 1.059 39 D CB 0.760 41.597 40.800 0.061 0.000 1.104 39 D HN 0.479 nan 8.370 nan 0.000 0.566 40 A N -0.240 122.621 122.820 0.067 0.000 1.978 40 A HA -0.222 4.112 4.320 0.022 0.000 0.220 40 A C 1.623 179.229 177.584 0.037 0.000 1.170 40 A CA 1.350 53.415 52.037 0.046 0.000 0.636 40 A CB -0.772 18.246 19.000 0.030 0.000 0.810 40 A HN 0.578 nan 8.150 nan 0.000 0.448 41 N N -0.986 117.735 118.700 0.035 0.000 2.398 41 N HA 0.144 4.897 4.740 0.022 0.000 0.188 41 N C 1.112 176.640 175.510 0.030 0.000 1.122 41 N CA 1.009 54.076 53.050 0.028 0.000 0.866 41 N CB 0.379 38.879 38.487 0.023 0.000 0.970 41 N HN 0.672 nan 8.380 nan 0.000 0.462 42 G N 0.708 109.532 108.800 0.040 0.000 2.141 42 G HA2 -0.281 3.693 3.960 0.022 0.000 0.242 42 G HA3 -0.281 3.693 3.960 0.022 0.000 0.242 42 G C 0.052 174.973 174.900 0.034 0.000 0.982 42 G CA 0.018 45.142 45.100 0.040 0.000 0.662 42 G HN 0.268 nan 8.290 nan 0.000 0.527 43 K N 0.341 120.761 120.400 0.032 0.000 2.130 43 K HA 0.576 4.909 4.320 0.022 0.000 0.268 43 K C 0.499 177.114 176.600 0.024 0.000 0.983 43 K CA -0.640 55.662 56.287 0.025 0.000 0.893 43 K CB 1.081 33.593 32.500 0.019 0.000 1.066 43 K HN 0.199 nan 8.250 nan 0.000 0.450 44 K N 1.460 121.871 120.400 0.017 0.000 2.401 44 K HA 0.153 4.487 4.320 0.022 0.000 0.278 44 K C -1.008 175.592 176.600 -0.001 0.000 1.018 44 K CA -0.202 56.092 56.287 0.011 0.000 0.981 44 K CB 0.511 33.017 32.500 0.010 0.000 0.933 44 K HN 0.235 nan 8.250 nan 0.000 0.477 45 V N 5.705 125.609 119.914 -0.017 0.000 2.448 45 V HA 0.194 4.327 4.120 0.022 0.000 0.295 45 V C -0.611 175.442 176.094 -0.067 0.000 1.025 45 V CA -0.977 61.301 62.300 -0.036 0.000 0.859 45 V CB 1.443 33.243 31.823 -0.039 0.000 0.988 45 V HN 0.804 nan 8.190 nan 0.000 0.431 46 K N 3.221 123.585 120.400 -0.059 0.000 2.412 46 K HA 0.499 4.833 4.320 0.022 0.000 0.284 46 K C 0.978 177.501 176.600 -0.128 0.000 1.046 46 K CA 0.434 56.678 56.287 -0.073 0.000 0.999 46 K CB 0.272 32.746 32.500 -0.045 0.000 0.941 46 K HN 1.114 nan 8.250 nan 0.000 0.474 47 G N 1.512 110.204 108.800 -0.179 0.000 2.176 47 G HA2 -0.045 3.928 3.960 0.022 0.000 0.232 47 G HA3 -0.045 3.928 3.960 0.022 0.000 0.232 47 G C 0.478 174.977 174.900 -0.668 0.000 0.986 47 G CA -0.124 44.795 45.100 -0.302 0.000 0.643 47 G HN 1.540 nan 8.290 nan 0.000 0.522 48 G N -1.844 106.621 108.800 -0.559 0.000 2.587 48 G HA2 0.479 4.452 3.960 0.022 0.000 0.686 48 G HA3 0.479 4.452 3.960 0.022 0.000 0.686 48 G C 0.531 175.211 174.900 -0.365 0.000 1.236 48 G CA 0.782 45.444 45.100 -0.729 0.000 0.820 48 G HN 1.824 nan 8.290 nan 0.000 0.645 49 A N 0.251 122.922 122.820 -0.249 0.000 2.063 49 A HA 0.677 5.010 4.320 0.022 0.000 0.211 49 A C 0.632 178.264 177.584 0.079 0.000 1.177 49 A CA 2.130 54.130 52.037 -0.063 0.000 0.759 49 A CB 0.012 19.041 19.000 0.050 0.000 0.857 49 A HN 2.165 nan 8.150 nan 0.000 0.468 50 Y N -4.188 116.149 120.300 0.061 0.000 2.609 50 Y HA 0.707 5.270 4.550 0.022 0.000 0.336 50 Y C -3.557 172.450 175.900 0.178 0.000 1.129 50 Y CA -3.646 54.507 58.100 0.088 0.000 1.040 50 Y CB 0.165 38.673 38.460 0.080 0.000 1.310 50 Y HN -0.179 nan 8.280 nan 0.000 0.460 51 P HA 0.414 nan 4.420 nan 0.000 0.274 51 P C -1.063 176.428 177.300 0.319 0.000 1.231 51 P CA -0.141 63.137 63.100 0.295 0.000 0.790 51 P CB 1.031 32.852 31.700 0.202 0.000 0.951 52 L N 1.303 122.663 121.223 0.229 0.000 2.388 52 L HA 0.554 4.908 4.340 0.022 0.000 0.264 52 L C -0.939 175.986 176.870 0.091 0.000 0.998 52 L CA -1.045 53.886 54.840 0.152 0.000 0.817 52 L CB 2.497 44.577 42.059 0.036 0.000 1.338 52 L HN 0.005 nan 8.230 nan 0.000 0.414 53 V N 4.043 124.003 119.914 0.077 0.000 2.398 53 V HA 0.389 4.523 4.120 0.022 0.000 0.282 53 V C -0.176 175.942 176.094 0.041 0.000 1.014 53 V CA -0.255 62.077 62.300 0.054 0.000 0.838 53 V CB 1.509 33.366 31.823 0.055 0.000 1.018 53 V HN 0.471 nan 8.190 nan 0.000 0.432 54 I N 3.601 124.186 120.570 0.026 0.000 2.304 54 I HA 0.300 4.483 4.170 0.022 0.000 0.291 54 I C 0.472 176.620 176.117 0.052 0.000 1.018 54 I CA 0.113 61.431 61.300 0.031 0.000 1.260 54 I CB 1.446 39.452 38.000 0.010 0.000 1.390 54 I HN 0.424 nan 8.210 nan 0.000 0.475 55 T N 6.236 120.823 114.554 0.055 0.000 2.738 55 T HA 0.171 4.534 4.350 0.022 0.000 0.298 55 T C -0.555 174.203 174.700 0.097 0.000 0.962 55 T CA -0.151 61.985 62.100 0.060 0.000 0.972 55 T CB -0.038 68.844 68.868 0.024 0.000 0.928 55 T HN 0.268 nan 8.240 nan 0.000 0.474 56 Y N 3.829 124.130 120.300 0.001 0.000 2.365 56 Y HA 0.367 4.930 4.550 0.022 0.000 0.340 56 Y C 1.344 177.253 175.900 0.014 0.000 1.016 56 Y CA -0.581 57.530 58.100 0.018 0.000 1.196 56 Y CB 0.848 39.334 38.460 0.043 0.000 1.167 56 Y HN 0.655 nan 8.280 nan 0.000 0.509 57 T N 1.405 115.635 114.554 -0.540 0.000 3.044 57 T HA 0.353 4.717 4.350 0.022 0.000 0.260 57 T C 0.831 175.164 174.700 -0.612 0.000 1.019 57 T CA 0.117 61.945 62.100 -0.452 0.000 0.921 57 T CB -0.365 68.372 68.868 -0.218 0.000 1.053 57 T HN 0.778 nan 8.240 nan 0.000 0.533 58 G N 1.395 109.496 108.800 -1.164 0.000 2.636 58 G HA2 0.375 4.348 3.960 0.022 0.000 0.246 58 G HA3 0.375 4.348 3.960 0.022 0.000 0.246 58 G C -0.570 174.137 174.900 -0.322 0.000 1.216 58 G CA -0.542 44.181 45.100 -0.629 0.000 0.854 58 G HN 0.430 nan 8.290 nan 0.000 0.572 59 N N -0.100 118.569 118.700 -0.052 0.000 2.500 59 N HA 0.130 4.883 4.740 0.022 0.000 0.291 59 N C -0.660 174.899 175.510 0.082 0.000 1.092 59 N CA -0.367 52.703 53.050 0.033 0.000 0.890 59 N CB 1.858 40.341 38.487 -0.007 0.000 1.466 59 N HN 0.549 nan 8.380 nan 0.000 0.507 60 E N 2.168 122.438 120.200 0.117 0.000 2.815 60 E HA 0.099 4.462 4.350 0.022 0.000 0.211 60 E C -0.251 176.390 176.600 0.069 0.000 1.004 60 E CA -0.395 56.065 56.400 0.101 0.000 1.173 60 E CB 0.591 30.374 29.700 0.139 0.000 1.163 60 E HN 0.484 nan 8.360 nan 0.000 0.449 61 D N 0.785 121.222 120.400 0.061 0.000 2.158 61 D HA -0.151 4.502 4.640 0.022 0.000 0.197 61 D C 1.735 178.057 176.300 0.037 0.000 0.995 61 D CA 1.188 55.222 54.000 0.057 0.000 0.846 61 D CB 0.043 40.871 40.800 0.046 0.000 0.941 61 D HN 0.039 nan 8.370 nan 0.000 0.456 62 S N 0.177 115.893 115.700 0.028 0.000 2.365 62 S HA -0.131 4.353 4.470 0.022 0.000 0.225 62 S C 2.172 176.778 174.600 0.010 0.000 1.039 62 S CA 0.683 58.892 58.200 0.015 0.000 1.033 62 S CB -0.269 62.940 63.200 0.015 0.000 0.887 62 S HN 0.278 nan 8.310 nan 0.000 0.447 63 L N 0.676 121.913 121.223 0.023 0.000 2.056 63 L HA -0.087 4.266 4.340 0.022 0.000 0.207 63 L C 2.247 179.121 176.870 0.006 0.000 1.078 63 L CA 1.129 55.982 54.840 0.022 0.000 0.749 63 L CB -0.601 41.484 42.059 0.045 0.000 0.901 63 L HN 0.295 nan 8.230 nan 0.000 0.433 64 I N 0.023 120.601 120.570 0.013 0.000 2.179 64 I HA -0.286 3.897 4.170 0.022 0.000 0.242 64 I C 2.242 178.300 176.117 -0.099 0.000 1.088 64 I CA 1.179 62.478 61.300 -0.002 0.000 1.357 64 I CB -0.437 37.612 38.000 0.082 0.000 1.051 64 I HN 0.333 nan 8.210 nan 0.000 0.409 65 N N 1.184 119.851 118.700 -0.054 0.000 2.120 65 N HA -0.134 4.620 4.740 0.022 0.000 0.188 65 N C 1.881 177.325 175.510 -0.110 0.000 1.024 65 N CA 1.632 54.631 53.050 -0.085 0.000 0.852 65 N CB -0.462 38.006 38.487 -0.032 0.000 1.003 65 N HN 0.369 nan 8.380 nan 0.000 0.424 66 A N 0.879 123.657 122.820 -0.071 0.000 1.898 66 A HA 0.073 4.406 4.320 0.022 0.000 0.216 66 A C 2.352 179.890 177.584 -0.077 0.000 1.181 66 A CA 1.823 53.825 52.037 -0.058 0.000 0.620 66 A CB -0.749 18.234 19.000 -0.029 0.000 0.819 66 A HN 0.314 nan 8.150 nan 0.000 0.442 67 A N -0.104 122.660 122.820 -0.094 0.000 1.898 67 A HA 0.209 4.542 4.320 0.022 0.000 0.216 67 A C 2.482 179.944 177.584 -0.204 0.000 1.181 67 A CA 1.875 53.871 52.037 -0.069 0.000 0.620 67 A CB -1.016 18.002 19.000 0.030 0.000 0.819 67 A HN 1.080 nan 8.150 nan 0.000 0.442 68 A N -0.223 122.256 122.820 -0.570 0.000 2.024 68 A HA 0.137 4.470 4.320 0.022 0.000 0.220 68 A C 2.309 179.751 177.584 -0.237 0.000 1.164 68 A CA 1.964 53.539 52.037 -0.770 0.000 0.643 68 A CB -0.741 17.771 19.000 -0.814 0.000 0.806 68 A HN 1.077 nan 8.150 nan 0.000 0.451 69 A N -1.338 121.391 122.820 -0.152 0.000 2.169 69 A HA 0.084 4.417 4.320 0.022 0.000 0.212 69 A C 1.029 178.596 177.584 -0.028 0.000 1.153 69 A CA 0.909 52.905 52.037 -0.067 0.000 0.756 69 A CB -0.294 18.672 19.000 -0.056 0.000 0.813 69 A HN 0.611 nan 8.150 nan 0.000 0.471 70 N N 0.125 118.817 118.700 -0.013 0.000 2.732 70 N HA 0.184 4.938 4.740 0.022 0.000 0.235 70 N C 0.687 176.240 175.510 0.072 0.000 1.466 70 N CA 0.068 53.130 53.050 0.020 0.000 0.751 70 N CB 0.413 38.901 38.487 0.001 0.000 1.317 70 N HN 0.315 nan 8.380 nan 0.000 0.525 71 I N -2.059 118.593 120.570 0.137 0.000 2.361 71 I HA -0.110 4.073 4.170 0.022 0.000 0.251 71 I C 1.270 177.482 176.117 0.159 0.000 1.133 71 I CA 1.075 62.542 61.300 0.278 0.000 1.413 71 I CB -0.334 37.932 38.000 0.443 0.000 1.073 71 I HN 0.259 nan 8.210 nan 0.000 0.424 72 c N 2.213 120.899 118.600 0.143 0.000 2.576 72 c HA 0.265 4.848 4.570 0.022 0.000 0.267 72 c C 2.489 176.626 174.090 0.078 0.000 1.364 72 c CA 0.409 56.851 56.329 0.188 0.000 1.723 72 c CB -1.736 40.905 42.510 0.219 0.000 1.778 72 c HN 0.768 nan 8.230 nan 0.000 0.572 73 G N -0.633 108.157 108.800 -0.018 0.000 2.939 73 G HA2 -0.025 3.948 3.960 0.022 0.000 0.210 73 G HA3 -0.025 3.948 3.960 0.022 0.000 0.210 73 G C 1.631 176.403 174.900 -0.214 0.000 1.160 73 G CA 0.171 45.186 45.100 -0.142 0.000 0.770 73 G HN 0.421 nan 8.290 nan 0.000 0.543 74 Q N 0.422 120.146 119.800 -0.127 0.000 2.096 74 Q HA -0.057 4.297 4.340 0.022 0.000 0.197 74 Q C 2.405 178.329 176.000 -0.128 0.000 0.964 74 Q CA 1.027 56.779 55.803 -0.085 0.000 0.838 74 Q CB -0.521 28.247 28.738 0.050 0.000 0.906 74 Q HN 0.925 nan 8.270 nan 0.000 0.444 75 W N 1.443 122.635 121.300 -0.179 0.000 2.364 75 W HA -0.118 4.556 4.660 0.024 0.000 0.281 75 W C 1.288 177.767 176.519 -0.067 0.000 1.219 75 W CA 1.455 58.714 57.345 -0.144 0.000 1.220 75 W CB -0.958 28.393 29.460 -0.181 0.000 1.127 75 W HN 0.159 nan 8.180 nan 0.000 0.556 76 S N 0.014 115.259 115.700 -0.759 0.000 2.548 76 S HA 0.131 4.615 4.470 0.022 0.000 0.215 76 S C 0.754 175.175 174.600 -0.299 0.000 0.976 76 S CA -0.233 57.561 58.200 -0.678 0.000 0.908 76 S CB -0.100 62.370 63.200 -1.215 0.000 0.781 76 S HN 0.111 nan 8.310 nan 0.000 0.519 77 K N 1.651 121.926 120.400 -0.209 0.000 2.120 77 K HA 0.229 4.563 4.320 0.022 0.000 0.245 77 K C -0.759 175.829 176.600 -0.020 0.000 1.024 77 K CA -0.577 55.651 56.287 -0.098 0.000 0.906 77 K CB 0.150 32.613 32.500 -0.061 0.000 1.051 77 K HN 0.156 nan 8.250 nan 0.000 0.491 78 D N 2.759 123.162 120.400 0.005 0.000 2.424 78 D HA 0.091 4.744 4.640 0.022 0.000 0.244 78 D C -2.094 174.262 176.300 0.094 0.000 1.134 78 D CA -1.186 52.842 54.000 0.046 0.000 0.881 78 D CB 0.410 41.235 40.800 0.042 0.000 1.191 78 D HN 0.225 nan 8.370 nan 0.000 0.445 79 P HA 0.207 nan 4.420 nan 0.000 0.274 79 P C -0.447 177.012 177.300 0.265 0.000 1.237 79 P CA -0.432 62.814 63.100 0.242 0.000 0.793 79 P CB 1.170 33.047 31.700 0.295 0.000 0.977 80 R N 0.677 121.327 120.500 0.250 0.000 2.513 80 R HA 0.732 5.085 4.340 0.022 0.000 0.301 80 R C -0.211 176.016 176.300 -0.122 0.000 0.968 80 R CA -0.585 55.568 56.100 0.089 0.000 0.872 80 R CB 2.397 32.757 30.300 0.100 0.000 1.177 80 R HN 0.809 nan 8.270 nan 0.000 0.444 81 G N 0.894 109.367 108.800 -0.544 0.000 2.616 81 G HA2 0.326 4.299 3.960 0.022 0.000 0.294 81 G HA3 0.326 4.299 3.960 0.022 0.000 0.294 81 G C -1.613 172.725 174.900 -0.937 0.000 1.489 81 G CA -0.485 43.898 45.100 -1.195 0.000 0.836 81 G HN 0.257 nan 8.290 nan 0.000 0.527 82 V N 0.858 120.352 119.914 -0.699 0.000 2.407 82 V HA 0.448 4.582 4.120 0.022 0.000 0.278 82 V C 0.320 176.242 176.094 -0.286 0.000 1.037 82 V CA -0.446 61.606 62.300 -0.413 0.000 0.900 82 V CB 1.417 33.054 31.823 -0.311 0.000 0.983 82 V HN 0.805 nan 8.190 nan 0.000 0.459 83 E N 5.052 125.194 120.200 -0.098 0.000 2.146 83 E HA 0.442 4.805 4.350 0.022 0.000 0.282 83 E C -0.881 175.740 176.600 0.036 0.000 0.989 83 E CA -0.531 55.917 56.400 0.081 0.000 0.799 83 E CB 1.003 30.814 29.700 0.184 0.000 1.088 83 E HN 0.652 nan 8.360 nan 0.000 0.397 84 I N 5.614 126.221 120.570 0.062 0.000 2.377 84 I HA 0.217 4.401 4.170 0.022 0.000 0.282 84 I C -0.096 176.085 176.117 0.106 0.000 1.091 84 I CA -0.421 60.904 61.300 0.042 0.000 1.207 84 I CB 0.563 38.571 38.000 0.013 0.000 1.429 84 I HN 0.296 nan 8.210 nan 0.000 0.491 85 K N 6.290 126.758 120.400 0.114 0.000 2.265 85 K HA 0.288 4.621 4.320 0.022 0.000 0.267 85 K C -0.123 176.559 176.600 0.136 0.000 0.994 85 K CA -0.281 56.077 56.287 0.119 0.000 0.860 85 K CB 0.741 33.300 32.500 0.099 0.000 1.099 85 K HN 0.457 nan 8.250 nan 0.000 0.448 86 E N 2.401 122.672 120.200 0.118 0.000 2.252 86 E HA -0.263 4.100 4.350 0.022 0.000 0.218 86 E C -1.313 175.347 176.600 0.100 0.000 1.253 86 E CA 0.497 56.949 56.400 0.086 0.000 0.705 86 E CB -1.081 28.649 29.700 0.051 0.000 1.172 86 E HN 0.364 nan 8.360 nan 0.000 0.369 87 F N 0.898 120.854 119.950 0.009 0.000 2.434 87 F HA 0.237 4.777 4.527 0.022 0.000 0.355 87 F C 1.082 176.886 175.800 0.007 0.000 1.115 87 F CA 0.066 58.064 58.000 -0.004 0.000 1.010 87 F CB 1.136 40.129 39.000 -0.011 0.000 1.234 87 F HN -0.002 nan 8.300 nan 0.000 0.439 88 T N 0.314 114.730 114.554 -0.229 0.000 3.044 88 T HA 0.132 4.495 4.350 0.022 0.000 0.260 88 T C 1.543 176.181 174.700 -0.104 0.000 1.019 88 T CA -0.170 61.879 62.100 -0.086 0.000 0.921 88 T CB 0.031 68.856 68.868 -0.071 0.000 1.053 88 T HN 0.307 nan 8.240 nan 0.000 0.533 89 K N 1.815 122.045 120.400 -0.283 0.000 2.283 89 K HA 0.211 4.545 4.320 0.022 0.000 0.202 89 K C 1.163 177.820 176.600 0.096 0.000 1.048 89 K CA 0.847 57.064 56.287 -0.118 0.000 0.948 89 K CB -0.523 31.848 32.500 -0.216 0.000 0.742 89 K HN 0.727 nan 8.250 nan 0.000 0.458 90 G N 1.299 110.229 108.800 0.215 0.000 3.226 90 G HA2 -0.096 3.877 3.960 0.022 0.000 0.685 90 G HA3 -0.096 3.877 3.960 0.022 0.000 0.685 90 G C -1.129 173.936 174.900 0.274 0.000 1.207 90 G CA -0.527 44.702 45.100 0.215 0.000 0.877 90 G HN 0.158 nan 8.290 nan 0.000 0.585 91 I N 1.293 121.982 120.570 0.198 0.000 2.752 91 I HA 0.783 4.966 4.170 0.022 0.000 0.295 91 I C -0.675 175.483 176.117 0.069 0.000 1.219 91 I CA -0.714 60.645 61.300 0.098 0.000 1.030 91 I CB 2.308 40.281 38.000 -0.046 0.000 1.259 91 I HN 0.571 nan 8.210 nan 0.000 0.423 92 T N 7.790 122.370 114.554 0.044 0.000 2.841 92 T HA 0.559 4.922 4.350 0.022 0.000 0.285 92 T C -0.508 174.195 174.700 0.005 0.000 0.991 92 T CA -0.273 61.848 62.100 0.035 0.000 0.966 92 T CB 1.199 70.097 68.868 0.051 0.000 0.962 92 T HN 0.302 nan 8.240 nan 0.000 0.438 93 I N 4.353 124.917 120.570 -0.011 0.000 2.354 93 I HA 0.509 4.692 4.170 0.022 0.000 0.286 93 I C -0.516 175.595 176.117 -0.011 0.000 1.007 93 I CA -0.716 60.577 61.300 -0.012 0.000 1.167 93 I CB 1.176 39.155 38.000 -0.035 0.000 1.320 93 I HN 0.508 nan 8.210 nan 0.000 0.458 94 I N 5.458 126.037 120.570 0.015 0.000 2.465 94 I HA 0.617 4.801 4.170 0.022 0.000 0.291 94 I C 0.309 176.462 176.117 0.061 0.000 1.014 94 I CA -0.329 60.975 61.300 0.007 0.000 1.093 94 I CB 1.596 39.588 38.000 -0.015 0.000 1.267 94 I HN 0.564 nan 8.210 nan 0.000 0.431 95 G N 5.396 114.236 108.800 0.067 0.000 2.444 95 G HA2 0.588 4.562 3.960 0.022 0.000 0.268 95 G HA3 0.588 4.562 3.960 0.022 0.000 0.268 95 G C -0.301 174.634 174.900 0.057 0.000 1.203 95 G CA -0.314 44.870 45.100 0.139 0.000 0.835 95 G HN 0.885 nan 8.290 nan 0.000 0.543 96 A N 2.078 124.918 122.820 0.034 0.000 2.304 96 A HA 0.465 4.799 4.320 0.022 0.000 0.271 96 A C 0.627 178.204 177.584 -0.013 0.000 1.091 96 A CA -0.711 51.317 52.037 -0.014 0.000 0.812 96 A CB 0.334 19.304 19.000 -0.050 0.000 1.056 96 A HN 0.658 nan 8.150 nan 0.000 0.489 97 N N 0.168 118.853 118.700 -0.025 0.000 2.454 97 N HA 0.317 5.070 4.740 0.022 0.000 0.260 97 N C 1.139 176.637 175.510 -0.021 0.000 1.218 97 N CA 1.634 54.671 53.050 -0.022 0.000 0.904 97 N CB 1.040 39.508 38.487 -0.032 0.000 1.065 97 N HN 1.225 nan 8.380 nan 0.000 0.462 98 G N 0.654 109.449 108.800 -0.008 0.000 2.217 98 G HA2 -0.305 3.668 3.960 0.022 0.000 0.246 98 G HA3 -0.305 3.668 3.960 0.022 0.000 0.246 98 G C 0.280 175.178 174.900 -0.003 0.000 0.990 98 G CA 0.415 45.510 45.100 -0.008 0.000 0.627 98 G HN 0.811 nan 8.290 nan 0.000 0.522 99 S N 0.004 115.703 115.700 -0.001 0.000 2.603 99 S HA 0.753 5.236 4.470 0.022 0.000 0.268 99 S C 0.178 174.846 174.600 0.115 0.000 1.317 99 S CA 0.864 59.067 58.200 0.006 0.000 1.012 99 S CB 1.926 65.115 63.200 -0.018 0.000 0.926 99 S HN 2.118 nan 8.310 nan 0.000 0.539 100 S N -0.164 115.654 115.700 0.197 0.000 2.547 100 S HA 0.789 5.272 4.470 0.022 0.000 0.270 100 S C -1.018 173.686 174.600 0.173 0.000 1.150 100 S CA -0.602 57.696 58.200 0.163 0.000 0.850 100 S CB 1.122 64.390 63.200 0.113 0.000 1.118 100 S HN 1.814 nan 8.310 nan 0.000 0.461 101 A N 1.261 124.021 122.820 -0.101 0.000 2.449 101 A HA 0.724 5.058 4.320 0.022 0.000 0.302 101 A C -0.303 177.024 177.584 -0.428 0.000 1.048 101 A CA -0.781 50.976 52.037 -0.467 0.000 0.708 101 A CB 1.262 19.463 19.000 -1.331 0.000 1.274 101 A HN 0.947 nan 8.150 nan 0.000 0.410 102 N N 1.440 119.982 118.700 -0.264 0.000 2.389 102 N HA 0.341 5.094 4.740 0.022 0.000 0.260 102 N C -1.110 174.376 175.510 -0.041 0.000 1.191 102 N CA 0.036 53.017 53.050 -0.114 0.000 0.885 102 N CB 0.113 38.615 38.487 0.024 0.000 1.162 102 N HN 0.572 nan 8.380 nan 0.000 0.512 103 F N -2.049 117.826 119.950 -0.125 0.000 2.626 103 F HA 0.776 5.317 4.527 0.023 0.000 0.311 103 F C 0.112 175.769 175.800 -0.239 0.000 1.088 103 F CA -1.138 56.756 58.000 -0.176 0.000 0.949 103 F CB 0.448 39.314 39.000 -0.224 0.000 1.322 103 F HN -0.218 nan 8.300 nan 0.000 0.461 104 G N 1.073 109.805 108.800 -0.113 0.000 2.511 104 G HA2 0.645 4.619 3.960 0.022 0.000 0.316 104 G HA3 0.645 4.619 3.960 0.022 0.000 0.316 104 G C -1.385 173.273 174.900 -0.403 0.000 1.210 104 G CA -0.931 44.037 45.100 -0.220 0.000 0.969 104 G HN 0.591 nan 8.290 nan 0.000 0.492 105 I N 0.450 120.855 120.570 -0.276 0.000 2.410 105 I HA 0.286 4.470 4.170 0.022 0.000 0.286 105 I C -1.286 174.829 176.117 -0.004 0.000 1.009 105 I CA -0.990 60.186 61.300 -0.207 0.000 1.111 105 I CB 1.367 39.319 38.000 -0.079 0.000 1.262 105 I HN 0.403 nan 8.210 nan 0.000 0.443 106 W N 7.473 128.790 121.300 0.029 0.000 2.278 106 W HA 0.509 5.182 4.660 0.022 0.000 0.317 106 W C -0.181 176.354 176.519 0.026 0.000 1.030 106 W CA -1.194 56.168 57.345 0.027 0.000 1.334 106 W CB 0.830 30.307 29.460 0.028 0.000 1.215 106 W HN 0.259 nan 8.180 nan 0.000 0.405 107 I N 4.185 124.895 120.570 0.233 0.000 2.315 107 I HA 0.228 4.412 4.170 0.022 0.000 0.291 107 I C 0.135 176.335 176.117 0.139 0.000 1.006 107 I CA -0.463 60.929 61.300 0.154 0.000 1.265 107 I CB 1.037 39.110 38.000 0.121 0.000 1.387 107 I HN 0.023 nan 8.210 nan 0.000 0.475 108 K N 6.426 126.901 120.400 0.125 0.000 2.541 108 K HA 0.365 4.698 4.320 0.022 0.000 0.250 108 K C -0.500 176.152 176.600 0.087 0.000 0.950 108 K CA -0.794 55.553 56.287 0.099 0.000 0.805 108 K CB 0.994 33.553 32.500 0.098 0.000 1.166 108 K HN 0.397 nan 8.250 nan 0.000 0.430 109 K N 1.320 121.763 120.400 0.071 0.000 3.071 109 K HA -0.153 4.181 4.320 0.022 0.000 0.262 109 K C -0.710 175.933 176.600 0.072 0.000 0.977 109 K CA 1.062 57.386 56.287 0.061 0.000 0.721 109 K CB -1.616 30.914 32.500 0.050 0.000 1.293 109 K HN 0.655 nan 8.250 nan 0.000 0.475 110 S N -0.620 115.132 115.700 0.087 0.000 2.823 110 S HA 0.748 5.232 4.470 0.022 0.000 0.316 110 S C -0.490 174.166 174.600 0.093 0.000 1.116 110 S CA -0.283 57.981 58.200 0.106 0.000 0.911 110 S CB 2.107 65.397 63.200 0.149 0.000 1.276 110 S HN 0.430 nan 8.310 nan 0.000 0.565 111 S N -0.112 115.652 115.700 0.106 0.000 2.565 111 S HA 0.560 5.043 4.470 0.022 0.000 0.274 111 S C -2.069 172.599 174.600 0.114 0.000 1.144 111 S CA -0.852 57.405 58.200 0.095 0.000 0.849 111 S CB 1.123 64.364 63.200 0.068 0.000 1.103 111 S HN 0.659 nan 8.310 nan 0.000 0.455 112 D N -0.047 120.420 120.400 0.112 0.000 2.848 112 D HA -0.093 4.560 4.640 0.022 0.000 0.245 112 D C -0.911 175.478 176.300 0.148 0.000 1.122 112 D CA 0.799 54.874 54.000 0.126 0.000 0.769 112 D CB -1.188 39.680 40.800 0.112 0.000 1.025 112 D HN 0.601 nan 8.370 nan 0.000 0.423 113 V N 0.734 120.737 119.914 0.148 0.000 2.487 113 V HA 0.523 4.656 4.120 0.022 0.000 0.298 113 V C 0.486 176.669 176.094 0.149 0.000 1.028 113 V CA -0.792 61.588 62.300 0.134 0.000 0.860 113 V CB 2.525 34.415 31.823 0.111 0.000 0.991 113 V HN 0.039 nan 8.190 nan 0.000 0.427 114 V N 5.252 125.241 119.914 0.125 0.000 2.487 114 V HA 0.535 4.669 4.120 0.022 0.000 0.298 114 V C -0.444 175.649 176.094 -0.002 0.000 1.028 114 V CA -0.598 61.765 62.300 0.105 0.000 0.860 114 V CB 2.107 34.019 31.823 0.149 0.000 0.991 114 V HN 0.598 nan 8.190 nan 0.000 0.427 115 V N 5.507 125.383 119.914 -0.063 0.000 2.376 115 V HA 0.516 4.649 4.120 0.022 0.000 0.287 115 V C -0.318 175.684 176.094 -0.154 0.000 1.015 115 V CA -0.410 61.840 62.300 -0.084 0.000 0.834 115 V CB 1.439 33.226 31.823 -0.059 0.000 1.001 115 V HN 0.950 nan 8.190 nan 0.000 0.428 116 Q N 2.801 122.517 119.800 -0.139 0.000 2.423 116 Q HA 0.469 4.822 4.340 0.022 0.000 0.278 116 Q C 0.159 176.112 176.000 -0.079 0.000 1.097 116 Q CA -0.945 54.765 55.803 -0.155 0.000 0.809 116 Q CB 1.886 30.494 28.738 -0.216 0.000 1.391 116 Q HN 0.705 nan 8.270 nan 0.000 0.428 117 N N 0.747 119.418 118.700 -0.047 0.000 2.721 117 N HA -0.163 4.591 4.740 0.022 0.000 0.249 117 N C -1.293 174.222 175.510 0.008 0.000 1.072 117 N CA 0.776 53.818 53.050 -0.013 0.000 0.710 117 N CB -0.134 38.330 38.487 -0.038 0.000 0.993 117 N HN 0.444 nan 8.380 nan 0.000 0.547 118 M N 0.424 120.018 119.600 -0.011 0.000 2.238 118 M HA 0.272 4.765 4.480 0.022 0.000 0.350 118 M C 0.564 176.857 176.300 -0.012 0.000 1.138 118 M CA -0.307 54.979 55.300 -0.023 0.000 1.040 118 M CB 1.602 34.141 32.600 -0.102 0.000 1.639 118 M HN 0.135 nan 8.290 nan 0.000 0.451 119 R N 4.052 124.562 120.500 0.018 0.000 2.239 119 R HA 0.636 4.989 4.340 0.022 0.000 0.332 119 R C -1.392 174.915 176.300 0.013 0.000 0.988 119 R CA -0.185 55.965 56.100 0.084 0.000 0.859 119 R CB 0.416 30.798 30.300 0.137 0.000 1.148 119 R HN 0.711 nan 8.270 nan 0.000 0.482 120 I N 3.555 124.085 120.570 -0.068 0.000 2.406 120 I HA 0.547 4.730 4.170 0.022 0.000 0.290 120 I C 0.185 175.977 176.117 -0.542 0.000 0.999 120 I CA -0.758 60.371 61.300 -0.284 0.000 1.124 120 I CB 2.230 40.046 38.000 -0.306 0.000 1.289 120 I HN 0.740 nan 8.210 nan 0.000 0.441 121 G N 3.216 111.557 108.800 -0.765 0.000 2.720 121 G HA2 0.497 4.471 3.960 0.022 0.000 0.295 121 G HA3 0.497 4.471 3.960 0.022 0.000 0.295 121 G C -1.175 173.318 174.900 -0.679 0.000 1.437 121 G CA -0.570 43.697 45.100 -1.389 0.000 0.886 121 G HN 0.534 nan 8.290 nan 0.000 0.509 122 Y N -1.051 118.784 120.300 -0.776 0.000 3.078 122 Y HA -0.207 4.357 4.550 0.022 0.000 0.202 122 Y C 1.026 176.889 175.900 -0.063 0.000 1.322 122 Y CA 0.050 57.891 58.100 -0.432 0.000 1.118 122 Y CB -1.674 36.643 38.460 -0.237 0.000 1.343 122 Y HN 0.446 nan 8.280 nan 0.000 0.499 123 L N 3.240 124.497 121.223 0.055 0.000 2.426 123 L HA 0.234 4.587 4.340 0.022 0.000 0.271 123 L C -1.430 175.608 176.870 0.281 0.000 1.169 123 L CA -1.760 53.170 54.840 0.149 0.000 0.836 123 L CB 0.503 42.623 42.059 0.102 0.000 1.112 123 L HN 0.030 nan 8.230 nan 0.000 0.465 124 P HA 0.136 nan 4.420 nan 0.000 0.276 124 P C 0.361 177.755 177.300 0.157 0.000 1.261 124 P CA -0.014 63.177 63.100 0.152 0.000 0.800 124 P CB 1.037 32.796 31.700 0.098 0.000 1.066 125 G N -0.201 108.667 108.800 0.113 0.000 2.182 125 G HA2 -0.208 3.765 3.960 0.022 0.000 0.248 125 G HA3 -0.208 3.765 3.960 0.022 0.000 0.248 125 G C 1.013 176.000 174.900 0.145 0.000 1.042 125 G CA 0.112 45.288 45.100 0.127 0.000 0.775 125 G HN 0.778 nan 8.290 nan 0.000 0.501 126 G N -0.099 108.794 108.800 0.156 0.000 2.448 126 G HA2 0.214 4.187 3.960 0.022 0.000 0.219 126 G HA3 0.214 4.187 3.960 0.022 0.000 0.219 126 G C 1.716 176.680 174.900 0.108 0.000 1.127 126 G CA 1.961 47.139 45.100 0.130 0.000 0.766 126 G HN 1.637 nan 8.290 nan 0.000 0.552 127 A N -0.326 122.601 122.820 0.179 0.000 2.218 127 A HA 0.306 4.639 4.320 0.022 0.000 0.209 127 A C 1.453 179.088 177.584 0.085 0.000 1.168 127 A CA 0.482 52.607 52.037 0.146 0.000 0.804 127 A CB 0.129 19.325 19.000 0.327 0.000 0.834 127 A HN 0.312 nan 8.150 nan 0.000 0.482 128 K N 0.888 121.331 120.400 0.070 0.000 3.239 128 K HA 0.205 4.538 4.320 0.022 0.000 0.204 128 K C -1.177 175.403 176.600 -0.034 0.000 1.126 128 K CA -0.341 55.958 56.287 0.021 0.000 0.948 128 K CB 0.520 33.042 32.500 0.037 0.000 0.818 128 K HN 0.155 nan 8.250 nan 0.000 0.480 129 D N 0.354 120.721 120.400 -0.055 0.000 2.800 129 D HA -0.127 4.526 4.640 0.022 0.000 0.232 129 D C 0.403 176.622 176.300 -0.136 0.000 1.137 129 D CA 1.118 55.031 54.000 -0.145 0.000 0.718 129 D CB -1.374 39.257 40.800 -0.282 0.000 1.084 129 D HN 0.676 nan 8.370 nan 0.000 0.432 130 G N 0.843 109.674 108.800 0.053 0.000 3.401 130 G HA2 0.129 4.103 3.960 0.022 0.000 0.251 130 G HA3 0.129 4.103 3.960 0.022 0.000 0.251 130 G C 0.344 175.399 174.900 0.259 0.000 0.960 130 G CA -0.357 44.879 45.100 0.227 0.000 1.900 130 G HN 0.097 nan 8.290 nan 0.000 0.645 131 D N 0.612 121.150 120.400 0.230 0.000 2.368 131 D HA 0.081 4.735 4.640 0.022 0.000 0.240 131 D C 1.572 178.069 176.300 0.327 0.000 1.169 131 D CA -0.068 54.070 54.000 0.230 0.000 0.906 131 D CB 1.133 42.025 40.800 0.155 0.000 1.187 131 D HN 0.113 nan 8.370 nan 0.000 0.435 132 M N 0.385 120.077 119.600 0.152 0.000 2.191 132 M HA 0.054 4.548 4.480 0.022 0.000 0.262 132 M C 0.386 176.735 176.300 0.082 0.000 1.083 132 M CA 1.016 56.348 55.300 0.053 0.000 1.154 132 M CB 0.326 32.892 32.600 -0.058 0.000 1.344 132 M HN 0.204 nan 8.290 nan 0.000 0.431 133 I N 0.264 120.903 120.570 0.114 0.000 2.534 133 I HA 0.381 4.564 4.170 0.022 0.000 0.288 133 I C -0.679 175.543 176.117 0.175 0.000 1.077 133 I CA -0.363 61.014 61.300 0.128 0.000 1.051 133 I CB 1.924 39.961 38.000 0.060 0.000 1.234 133 I HN 0.191 nan 8.210 nan 0.000 0.425 134 R N 4.882 125.522 120.500 0.233 0.000 2.561 134 R HA 0.760 5.114 4.340 0.022 0.000 0.297 134 R C -1.864 174.526 176.300 0.150 0.000 0.969 134 R CA -0.463 55.741 56.100 0.173 0.000 0.879 134 R CB 2.148 32.537 30.300 0.148 0.000 1.178 134 R HN 0.400 nan 8.270 nan 0.000 0.445 135 V N 4.052 124.033 119.914 0.112 0.000 2.349 135 V HA 0.299 4.433 4.120 0.022 0.000 0.284 135 V C -0.949 175.195 176.094 0.082 0.000 1.014 135 V CA -0.673 61.688 62.300 0.101 0.000 0.826 135 V CB 1.327 33.208 31.823 0.096 0.000 1.009 135 V HN 0.714 nan 8.190 nan 0.000 0.431 136 D N 3.509 123.955 120.400 0.078 0.000 2.492 136 D HA 0.342 4.995 4.640 0.022 0.000 0.248 136 D C 0.009 176.343 176.300 0.057 0.000 1.101 136 D CA -0.191 53.844 54.000 0.058 0.000 0.840 136 D CB 1.504 42.331 40.800 0.045 0.000 1.209 136 D HN 0.560 nan 8.370 nan 0.000 0.524 137 D N 1.983 122.412 120.400 0.048 0.000 2.701 137 D HA -0.169 4.485 4.640 0.022 0.000 0.235 137 D C -0.879 175.453 176.300 0.053 0.000 1.155 137 D CA 0.883 54.910 54.000 0.044 0.000 0.649 137 D CB -1.018 39.805 40.800 0.038 0.000 1.050 137 D HN 0.141 nan 8.370 nan 0.000 0.425 138 S N 0.707 116.443 115.700 0.060 0.000 2.745 138 S HA 0.402 4.885 4.470 0.022 0.000 0.283 138 S C -2.271 172.370 174.600 0.068 0.000 1.170 138 S CA -0.979 57.263 58.200 0.069 0.000 1.119 138 S CB 2.984 66.234 63.200 0.083 0.000 1.035 138 S HN 0.021 nan 8.310 nan 0.000 0.483 139 P HA 0.307 nan 4.420 nan 0.000 0.278 139 P C -0.486 176.857 177.300 0.071 0.000 1.258 139 P CA -0.387 62.749 63.100 0.060 0.000 0.811 139 P CB 0.315 32.044 31.700 0.048 0.000 1.063 140 N N -1.462 117.282 118.700 0.072 0.000 2.714 140 N HA -0.100 4.654 4.740 0.022 0.000 0.253 140 N C -0.883 174.693 175.510 0.110 0.000 1.024 140 N CA 0.590 53.688 53.050 0.079 0.000 0.726 140 N CB -1.554 36.976 38.487 0.070 0.000 0.908 140 N HN 0.180 nan 8.380 nan 0.000 0.542 141 V N 0.450 120.438 119.914 0.123 0.000 2.581 141 V HA 0.554 4.688 4.120 0.022 0.000 0.303 141 V C -0.082 176.156 176.094 0.240 0.000 1.041 141 V CA -0.723 61.673 62.300 0.161 0.000 0.907 141 V CB 2.238 34.137 31.823 0.127 0.000 0.994 141 V HN 0.373 nan 8.190 nan 0.000 0.442 142 W N 4.950 126.267 121.300 0.028 0.000 2.554 142 W HA 0.679 5.352 4.660 0.022 0.000 0.324 142 W C -1.275 175.253 176.519 0.014 0.000 1.018 142 W CA -1.259 56.096 57.345 0.017 0.000 1.243 142 W CB 1.605 31.085 29.460 0.032 0.000 1.345 142 W HN 0.296 nan 8.180 nan 0.000 0.441 143 V N 6.687 126.661 119.914 0.100 0.000 2.311 143 V HA 0.240 4.373 4.120 0.022 0.000 0.275 143 V C -0.684 175.282 176.094 -0.214 0.000 1.022 143 V CA -0.291 61.964 62.300 -0.074 0.000 0.830 143 V CB 0.933 32.757 31.823 0.002 0.000 1.012 143 V HN 0.476 nan 8.190 nan 0.000 0.452 144 D N 2.048 122.193 120.400 -0.425 0.000 2.819 144 D HA 0.523 5.177 4.640 0.022 0.000 0.232 144 D C -0.111 176.073 176.300 -0.193 0.000 1.160 144 D CA -0.498 53.243 54.000 -0.432 0.000 0.858 144 D CB 1.028 41.208 40.800 -1.033 0.000 1.610 144 D HN 0.671 nan 8.370 nan 0.000 0.481 145 H N 1.105 120.107 119.070 -0.114 0.000 2.677 145 H HA -0.162 4.408 4.556 0.023 0.000 0.321 145 H C -0.736 174.559 175.328 -0.055 0.000 1.171 145 H CA 0.837 56.851 56.048 -0.056 0.000 1.139 145 H CB -1.161 28.529 29.762 -0.121 0.000 1.515 145 H HN 0.309 nan 8.280 nan 0.000 0.423 146 N N 0.791 119.503 118.700 0.021 0.000 2.457 146 N HA 0.340 5.093 4.740 0.022 0.000 0.290 146 N C -0.330 175.207 175.510 0.044 0.000 1.232 146 N CA -0.789 52.269 53.050 0.014 0.000 0.852 146 N CB 2.007 40.472 38.487 -0.036 0.000 1.313 146 N HN 0.427 nan 8.380 nan 0.000 0.522 147 E N 1.357 121.588 120.200 0.050 0.000 2.182 147 E HA 0.375 4.739 4.350 0.022 0.000 0.258 147 E C -1.386 175.248 176.600 0.057 0.000 0.879 147 E CA -0.410 56.027 56.400 0.061 0.000 0.754 147 E CB 0.668 30.422 29.700 0.090 0.000 1.162 147 E HN 0.379 nan 8.360 nan 0.000 0.419 148 L N 6.270 127.464 121.223 -0.048 0.000 2.325 148 L HA 0.620 4.974 4.340 0.022 0.000 0.281 148 L C -0.732 176.000 176.870 -0.230 0.000 1.004 148 L CA -0.959 53.810 54.840 -0.120 0.000 0.823 148 L CB 0.447 42.431 42.059 -0.125 0.000 1.236 148 L HN 0.484 nan 8.230 nan 0.000 0.415 149 F N 1.632 121.219 119.950 -0.604 0.000 2.686 149 F HA 0.989 5.529 4.527 0.022 0.000 0.311 149 F C -0.430 174.821 175.800 -0.915 0.000 1.128 149 F CA -0.650 56.829 58.000 -0.869 0.000 0.946 149 F CB 1.432 39.637 39.000 -1.325 0.000 1.336 149 F HN 0.533 nan 8.300 nan 0.000 0.457 150 A N 0.678 122.918 122.820 -0.967 0.000 5.810 150 A HA 0.944 5.278 4.320 0.022 0.000 0.151 150 A C -1.775 175.192 177.584 -1.029 0.000 0.903 150 A CA -0.323 50.708 52.037 -1.678 0.000 1.207 150 A CB 0.097 18.073 19.000 -1.706 0.000 2.339 150 A HN 2.044 nan 8.150 nan 0.000 1.102 151 A N 0.246 122.678 122.820 -0.647 0.000 2.356 151 A HA 0.631 4.965 4.320 0.022 0.000 0.310 151 A C -0.829 176.810 177.584 0.092 0.000 1.075 151 A CA -0.468 51.547 52.037 -0.037 0.000 0.746 151 A CB 0.725 19.898 19.000 0.289 0.000 1.221 151 A HN 0.799 nan 8.150 nan 0.000 0.443 152 N N 1.884 120.645 118.700 0.103 0.000 2.739 152 N HA 0.296 5.049 4.740 0.022 0.000 0.266 152 N C -0.707 174.929 175.510 0.211 0.000 1.168 152 N CA 0.407 53.529 53.050 0.120 0.000 1.055 152 N CB -0.661 37.874 38.487 0.080 0.000 1.393 152 N HN 0.825 nan 8.380 nan 0.000 0.514 153 H N -0.308 118.837 119.070 0.124 0.000 3.112 153 H HA 0.378 4.947 4.556 0.022 0.000 0.347 153 H C -1.809 173.577 175.328 0.097 0.000 1.188 153 H CA -0.751 55.363 56.048 0.110 0.000 1.240 153 H CB 0.985 30.828 29.762 0.136 0.000 1.920 153 H HN 0.189 nan 8.280 nan 0.000 0.535 154 E N 3.316 123.104 120.200 -0.685 0.000 2.158 154 E HA 0.404 4.767 4.350 0.022 0.000 0.271 154 E C -0.945 175.262 176.600 -0.654 0.000 0.911 154 E CA -0.514 55.596 56.400 -0.484 0.000 0.767 154 E CB 0.839 30.368 29.700 -0.286 0.000 1.120 154 E HN 0.667 nan 8.360 nan 0.000 0.405 155 c N 3.438 121.870 118.600 -0.279 0.000 2.520 155 c HA 0.336 4.919 4.570 0.022 0.000 0.376 155 c C 0.150 174.168 174.090 -0.119 0.000 1.268 155 c CA -0.762 55.538 56.329 -0.048 0.000 2.414 155 c CB 0.274 42.848 42.510 0.106 0.000 2.521 155 c HN 0.694 nan 8.230 nan 0.000 0.618 156 D N 0.470 120.852 120.400 -0.029 0.000 2.372 156 D HA 0.355 5.008 4.640 0.022 0.000 0.243 156 D C 0.998 177.251 176.300 -0.078 0.000 1.121 156 D CA 1.416 55.383 54.000 -0.054 0.000 0.898 156 D CB 0.845 41.646 40.800 0.001 0.000 1.202 156 D HN 1.030 nan 8.370 nan 0.000 0.428 157 G N 1.646 110.374 108.800 -0.120 0.000 2.179 157 G HA2 -0.257 3.717 3.960 0.022 0.000 0.257 157 G HA3 -0.257 3.717 3.960 0.022 0.000 0.257 157 G C 0.508 175.200 174.900 -0.346 0.000 1.010 157 G CA 0.823 45.841 45.100 -0.136 0.000 0.736 157 G HN 0.687 nan 8.290 nan 0.000 0.513 158 T N -1.532 112.682 114.554 -0.566 0.000 2.913 158 T HA 0.614 4.977 4.350 0.022 0.000 0.287 158 T C -2.324 172.002 174.700 -0.624 0.000 1.008 158 T CA -1.802 59.661 62.100 -1.062 0.000 1.067 158 T CB 2.261 70.484 68.868 -1.075 0.000 0.996 158 T HN 0.011 nan 8.240 nan 0.000 0.513 159 P HA 0.216 nan 4.420 nan 0.000 0.263 159 P C 0.023 177.183 177.300 -0.234 0.000 1.195 159 P CA 0.596 63.523 63.100 -0.288 0.000 0.762 159 P CB 0.064 31.650 31.700 -0.190 0.000 0.799 160 D N 1.864 122.161 120.400 -0.171 0.000 3.059 160 D HA -0.215 4.438 4.640 0.022 0.000 0.213 160 D C -0.031 176.173 176.300 -0.161 0.000 1.144 160 D CA 0.913 54.828 54.000 -0.141 0.000 0.975 160 D CB -1.961 38.768 40.800 -0.118 0.000 1.125 160 D HN 0.497 nan 8.370 nan 0.000 0.412 161 N N -0.318 118.256 118.700 -0.210 0.000 2.710 161 N HA -0.244 4.509 4.740 0.022 0.000 0.249 161 N C -0.074 175.320 175.510 -0.193 0.000 1.059 161 N CA 1.545 54.465 53.050 -0.216 0.000 0.720 161 N CB -0.545 37.843 38.487 -0.165 0.000 0.983 161 N HN 0.517 nan 8.380 nan 0.000 0.544 162 D N -1.862 118.418 120.400 -0.199 0.000 2.523 162 D HA 0.081 4.734 4.640 0.022 0.000 0.269 162 D C 0.675 176.894 176.300 -0.135 0.000 1.374 162 D CA 0.727 54.640 54.000 -0.146 0.000 0.820 162 D CB 0.357 41.087 40.800 -0.117 0.000 1.211 162 D HN 0.300 nan 8.370 nan 0.000 0.502 163 T N -3.042 111.390 114.554 -0.204 0.000 3.215 163 T HA 0.161 4.524 4.350 0.022 0.000 0.271 163 T C 1.476 176.073 174.700 -0.172 0.000 1.012 163 T CA -0.077 61.926 62.100 -0.161 0.000 0.899 163 T CB 0.314 69.086 68.868 -0.160 0.000 1.089 163 T HN -0.242 nan 8.240 nan 0.000 0.552 164 T N 1.856 116.273 114.554 -0.229 0.000 2.720 164 T HA 0.136 4.499 4.350 0.022 0.000 0.268 164 T C -0.241 174.134 174.700 -0.540 0.000 1.037 164 T CA 1.211 63.130 62.100 -0.302 0.000 1.144 164 T CB -0.262 68.470 68.868 -0.226 0.000 0.864 164 T HN 0.470 nan 8.240 nan 0.000 0.444 165 F N -0.263 119.723 119.950 0.059 0.000 2.619 165 F HA 0.484 5.023 4.527 0.021 0.000 0.308 165 F C 0.095 175.903 175.800 0.013 0.000 1.097 165 F CA -1.501 56.524 58.000 0.041 0.000 0.953 165 F CB 1.583 40.580 39.000 -0.006 0.000 1.287 165 F HN -0.275 nan 8.300 nan 0.000 0.446 166 E N 0.296 120.637 120.200 0.233 0.000 3.188 166 E HA 0.423 4.787 4.350 0.022 0.000 0.262 166 E C -0.357 176.301 176.600 0.097 0.000 1.341 166 E CA -0.171 56.304 56.400 0.124 0.000 1.140 166 E CB 0.930 30.692 29.700 0.102 0.000 1.306 166 E HN 0.558 nan 8.360 nan 0.000 0.694 167 S N -0.328 115.411 115.700 0.066 0.000 2.614 167 S HA 0.303 4.786 4.470 0.022 0.000 0.265 167 S C 0.794 175.420 174.600 0.044 0.000 1.303 167 S CA -0.016 58.216 58.200 0.054 0.000 1.000 167 S CB 1.391 64.624 63.200 0.055 0.000 0.935 167 S HN 0.584 nan 8.310 nan 0.000 0.551 168 A N 1.267 124.108 122.820 0.035 0.000 1.871 168 A HA 0.299 4.633 4.320 0.022 0.000 0.211 168 A C 0.500 178.117 177.584 0.056 0.000 1.207 168 A CA 0.583 52.629 52.037 0.015 0.000 0.620 168 A CB 0.002 19.006 19.000 0.006 0.000 0.860 168 A HN 0.611 nan 8.150 nan 0.000 0.450 169 V N 1.880 121.852 119.914 0.097 0.000 2.467 169 V HA 0.239 4.373 4.120 0.022 0.000 0.260 169 V C -1.803 174.376 176.094 0.142 0.000 0.963 169 V CA -0.930 61.445 62.300 0.124 0.000 0.856 169 V CB 0.773 32.690 31.823 0.156 0.000 1.087 169 V HN 0.289 nan 8.190 nan 0.000 0.467 170 D N 3.113 123.581 120.400 0.114 0.000 2.308 170 D HA 0.585 5.239 4.640 0.022 0.000 0.251 170 D C -0.255 176.109 176.300 0.108 0.000 1.127 170 D CA 0.349 54.411 54.000 0.103 0.000 0.876 170 D CB 1.779 42.619 40.800 0.066 0.000 1.176 170 D HN 0.371 nan 8.370 nan 0.000 0.446 171 I N 2.692 123.332 120.570 0.117 0.000 2.498 171 I HA 0.391 4.574 4.170 0.022 0.000 0.290 171 I C 0.025 176.195 176.117 0.088 0.000 1.032 171 I CA -0.669 60.696 61.300 0.108 0.000 1.073 171 I CB 1.425 39.504 38.000 0.131 0.000 1.251 171 I HN 0.294 nan 8.210 nan 0.000 0.426 172 K N 3.697 124.138 120.400 0.069 0.000 2.571 172 K HA 0.846 5.179 4.320 0.022 0.000 0.289 172 K C -0.049 176.579 176.600 0.046 0.000 1.028 172 K CA -0.660 55.660 56.287 0.055 0.000 0.895 172 K CB 1.489 34.013 32.500 0.041 0.000 1.534 172 K HN 0.752 nan 8.250 nan 0.000 0.421 173 G N 0.358 109.181 108.800 0.037 0.000 2.569 173 G HA2 -0.176 3.797 3.960 0.022 0.000 0.259 173 G HA3 -0.176 3.797 3.960 0.022 0.000 0.259 173 G C 0.325 175.244 174.900 0.032 0.000 1.263 173 G CA 0.068 45.186 45.100 0.031 0.000 0.928 173 G HN 1.330 nan 8.290 nan 0.000 0.572 174 A N -0.297 122.540 122.820 0.029 0.000 2.604 174 A HA 0.555 4.889 4.320 0.022 0.000 0.248 174 A C 1.206 178.810 177.584 0.034 0.000 1.466 174 A CA 1.280 53.334 52.037 0.027 0.000 1.222 174 A CB -0.580 18.434 19.000 0.023 0.000 0.945 174 A HN 1.482 nan 8.150 nan 0.000 0.600 175 S N 1.673 117.397 115.700 0.040 0.000 4.120 175 S HA 0.042 4.526 4.470 0.022 0.000 0.196 175 S C 1.059 175.682 174.600 0.039 0.000 1.447 175 S CA -0.567 57.661 58.200 0.048 0.000 0.939 175 S CB -0.388 62.848 63.200 0.059 0.000 1.496 175 S HN 0.666 nan 8.310 nan 0.000 0.460 176 N N 2.212 120.928 118.700 0.028 0.000 2.137 176 N HA -0.100 4.653 4.740 0.022 0.000 0.190 176 N C 0.864 176.374 175.510 -0.001 0.000 1.017 176 N CA 1.181 54.236 53.050 0.009 0.000 0.859 176 N CB -0.122 38.369 38.487 0.007 0.000 1.002 176 N HN 0.635 nan 8.380 nan 0.000 0.428 177 T N -1.773 112.800 114.554 0.031 0.000 2.937 177 T HA 0.669 5.032 4.350 0.022 0.000 0.297 177 T C -0.591 174.153 174.700 0.073 0.000 0.991 177 T CA -0.808 61.326 62.100 0.058 0.000 0.990 177 T CB 1.993 70.915 68.868 0.089 0.000 0.991 177 T HN -0.207 nan 8.240 nan 0.000 0.440 178 V N 2.416 122.378 119.914 0.080 0.000 2.888 178 V HA 0.713 4.846 4.120 0.022 0.000 0.309 178 V C -0.333 175.781 176.094 0.033 0.000 1.114 178 V CA -0.806 61.530 62.300 0.060 0.000 0.940 178 V CB 2.586 34.432 31.823 0.037 0.000 1.021 178 V HN 1.086 nan 8.190 nan 0.000 0.426 179 T N 2.978 117.562 114.554 0.051 0.000 2.812 179 T HA 0.628 4.991 4.350 0.022 0.000 0.282 179 T C -0.760 174.011 174.700 0.117 0.000 0.990 179 T CA -0.433 61.692 62.100 0.043 0.000 0.960 179 T CB 1.668 70.531 68.868 -0.008 0.000 0.948 179 T HN 0.390 nan 8.240 nan 0.000 0.438 180 V N 4.038 123.910 119.914 -0.070 0.000 2.349 180 V HA 0.675 4.808 4.120 0.022 0.000 0.284 180 V C -0.154 175.859 176.094 -0.135 0.000 1.014 180 V CA -0.670 61.592 62.300 -0.062 0.000 0.826 180 V CB 1.092 32.849 31.823 -0.110 0.000 1.009 180 V HN 1.061 nan 8.190 nan 0.000 0.431 181 S N 2.836 118.447 115.700 -0.149 0.000 2.595 181 S HA 0.722 5.206 4.470 0.022 0.000 0.281 181 S C -0.479 173.970 174.600 -0.253 0.000 1.117 181 S CA -0.731 57.232 58.200 -0.395 0.000 0.873 181 S CB 1.184 63.989 63.200 -0.658 0.000 1.108 181 S HN 0.695 nan 8.310 nan 0.000 0.477 182 Y N -0.337 119.727 120.300 -0.393 0.000 3.396 182 Y HA -0.220 4.344 4.550 0.023 0.000 0.214 182 Y C 0.132 175.823 175.900 -0.348 0.000 1.203 182 Y CA 0.645 58.471 58.100 -0.456 0.000 1.401 182 Y CB -2.027 35.797 38.460 -1.059 0.000 1.409 182 Y HN 0.689 nan 8.280 nan 0.000 0.594 183 N N 0.199 118.805 118.700 -0.157 0.000 2.487 183 N HA 0.216 4.969 4.740 0.022 0.000 0.292 183 N C -0.887 174.614 175.510 -0.015 0.000 1.108 183 N CA -0.585 52.416 53.050 -0.083 0.000 0.956 183 N CB 1.119 39.536 38.487 -0.117 0.000 1.176 183 N HN 0.130 nan 8.380 nan 0.000 0.484 184 Y N 2.811 123.054 120.300 -0.095 0.000 2.491 184 Y HA 0.447 5.010 4.550 0.021 0.000 0.334 184 Y C -0.727 175.130 175.900 -0.072 0.000 0.969 184 Y CA -1.223 56.823 58.100 -0.090 0.000 1.241 184 Y CB -0.076 38.372 38.460 -0.021 0.000 1.105 184 Y HN 0.372 nan 8.280 nan 0.000 0.503 185 I N 7.981 128.504 120.570 -0.079 0.000 2.330 185 I HA 0.294 4.478 4.170 0.022 0.000 0.289 185 I C -0.954 175.081 176.117 -0.136 0.000 1.001 185 I CA -0.587 60.615 61.300 -0.164 0.000 1.193 185 I CB 0.816 38.758 38.000 -0.096 0.000 1.345 185 I HN 0.671 nan 8.210 nan 0.000 0.461 186 H N 2.535 121.401 119.070 -0.340 0.000 2.930 186 H HA 0.638 5.207 4.556 0.022 0.000 0.371 186 H C 0.193 175.413 175.328 -0.180 0.000 1.169 186 H CA -0.799 55.078 56.048 -0.284 0.000 1.157 186 H CB 1.667 31.128 29.762 -0.502 0.000 1.789 186 H HN 0.729 nan 8.280 nan 0.000 0.547 187 G N 0.864 109.657 108.800 -0.012 0.000 2.298 187 G HA2 -0.155 3.818 3.960 0.022 0.000 0.287 187 G HA3 -0.155 3.818 3.960 0.022 0.000 0.287 187 G C -0.687 174.124 174.900 -0.148 0.000 1.075 187 G CA 0.258 45.324 45.100 -0.057 0.000 0.960 187 G HN 0.686 nan 8.290 nan 0.000 0.502 188 V N 0.218 120.085 119.914 -0.079 0.000 2.531 188 V HA 0.428 4.561 4.120 0.022 0.000 0.301 188 V C 1.312 177.408 176.094 0.004 0.000 1.034 188 V CA -0.116 62.138 62.300 -0.076 0.000 0.865 188 V CB 1.718 33.493 31.823 -0.080 0.000 0.995 188 V HN 0.387 nan 8.190 nan 0.000 0.424 189 K N 3.358 123.776 120.400 0.030 0.000 2.031 189 K HA 0.097 4.430 4.320 0.022 0.000 0.205 189 K C 0.417 177.035 176.600 0.031 0.000 1.049 189 K CA 1.104 57.415 56.287 0.040 0.000 0.939 189 K CB 0.212 32.744 32.500 0.053 0.000 0.717 189 K HN 0.540 nan 8.250 nan 0.000 0.438 190 K N 1.453 121.874 120.400 0.035 0.000 2.473 190 K HA 0.156 4.489 4.320 0.022 0.000 0.246 190 K C 0.592 177.218 176.600 0.044 0.000 1.011 190 K CA -0.461 55.847 56.287 0.034 0.000 0.984 190 K CB 2.072 34.590 32.500 0.030 0.000 1.250 190 K HN -0.117 nan 8.250 nan 0.000 0.454 191 V N 1.312 121.257 119.914 0.053 0.000 2.237 191 V HA -0.110 4.023 4.120 0.022 0.000 0.245 191 V C 1.016 177.169 176.094 0.098 0.000 1.046 191 V CA 1.590 63.941 62.300 0.085 0.000 1.007 191 V CB -0.224 31.675 31.823 0.127 0.000 0.638 191 V HN 0.948 nan 8.190 nan 0.000 0.445 192 G N -1.432 107.422 108.800 0.090 0.000 2.498 192 G HA2 0.476 4.449 3.960 0.022 0.000 0.301 192 G HA3 0.476 4.449 3.960 0.022 0.000 0.301 192 G C -1.388 173.576 174.900 0.107 0.000 1.577 192 G CA -0.777 44.390 45.100 0.113 0.000 0.868 192 G HN 0.130 nan 8.290 nan 0.000 0.599 193 L N 0.559 121.845 121.223 0.106 0.000 2.454 193 L HA 0.633 4.987 4.340 0.022 0.000 0.256 193 L C -0.188 176.766 176.870 0.141 0.000 1.136 193 L CA -0.580 54.321 54.840 0.103 0.000 0.804 193 L CB 1.469 43.575 42.059 0.078 0.000 1.181 193 L HN 0.590 nan 8.230 nan 0.000 0.469 194 D N 0.980 121.460 120.400 0.133 0.000 2.472 194 D HA 0.446 5.099 4.640 0.022 0.000 0.248 194 D C -0.519 175.847 176.300 0.109 0.000 1.271 194 D CA 0.092 54.183 54.000 0.152 0.000 0.888 194 D CB 0.689 41.608 40.800 0.199 0.000 1.337 194 D HN 0.733 nan 8.370 nan 0.000 0.526 195 G N 1.404 110.256 108.800 0.087 0.000 3.444 195 G HA2 -0.023 3.950 3.960 0.022 0.000 0.685 195 G HA3 -0.023 3.950 3.960 0.022 0.000 0.685 195 G C 0.788 175.721 174.900 0.054 0.000 1.145 195 G CA -0.094 45.045 45.100 0.065 0.000 0.973 195 G HN 0.657 nan 8.290 nan 0.000 0.525 196 S N -0.275 115.449 115.700 0.040 0.000 2.489 196 S HA 0.455 4.938 4.470 0.022 0.000 0.228 196 S C 1.293 175.907 174.600 0.023 0.000 0.995 196 S CA 1.502 59.718 58.200 0.028 0.000 0.934 196 S CB -0.001 63.209 63.200 0.015 0.000 0.771 196 S HN 2.366 nan 8.310 nan 0.000 0.522 197 S N -0.732 114.983 115.700 0.026 0.000 2.688 197 S HA 0.548 5.032 4.470 0.022 0.000 0.275 197 S C 0.465 175.081 174.600 0.026 0.000 1.175 197 S CA -0.262 57.951 58.200 0.021 0.000 0.818 197 S CB 0.928 64.135 63.200 0.012 0.000 1.157 197 S HN -0.019 nan 8.310 nan 0.000 0.482 198 S N 1.236 116.949 115.700 0.022 0.000 2.419 198 S HA -0.080 4.404 4.470 0.022 0.000 0.233 198 S C 1.847 176.455 174.600 0.014 0.000 1.016 198 S CA 1.551 59.763 58.200 0.020 0.000 0.974 198 S CB -0.597 62.610 63.200 0.012 0.000 0.786 198 S HN 0.946 nan 8.310 nan 0.000 0.492 199 S N 0.582 116.289 115.700 0.011 0.000 2.503 199 S HA 0.071 4.554 4.470 0.022 0.000 0.217 199 S C 0.584 175.191 174.600 0.012 0.000 0.999 199 S CA 0.082 58.287 58.200 0.008 0.000 0.914 199 S CB -0.162 63.041 63.200 0.004 0.000 0.782 199 S HN 0.279 nan 8.310 nan 0.000 0.520 200 D N 3.506 123.916 120.400 0.018 0.000 2.845 200 D HA 0.199 4.852 4.640 0.022 0.000 0.235 200 D C 0.096 176.414 176.300 0.030 0.000 1.158 200 D CA 0.000 54.014 54.000 0.022 0.000 0.990 200 D CB -0.200 40.615 40.800 0.025 0.000 1.094 200 D HN 0.503 nan 8.370 nan 0.000 0.486 201 T N -1.655 112.913 114.554 0.024 0.000 2.929 201 T HA 0.817 5.181 4.350 0.022 0.000 0.284 201 T C 0.647 175.360 174.700 0.022 0.000 1.014 201 T CA -0.083 62.034 62.100 0.028 0.000 1.051 201 T CB 2.080 70.961 68.868 0.022 0.000 1.028 201 T HN 0.319 nan 8.240 nan 0.000 0.485 202 G N 0.997 109.813 108.800 0.026 0.000 2.298 202 G HA2 0.369 4.342 3.960 0.022 0.000 0.309 202 G HA3 0.369 4.342 3.960 0.022 0.000 0.309 202 G C -1.038 173.870 174.900 0.014 0.000 1.279 202 G CA -0.487 44.619 45.100 0.011 0.000 1.042 202 G HN 1.055 nan 8.290 nan 0.000 0.480 203 R N -1.746 118.747 120.500 -0.011 0.000 3.379 203 R HA -0.129 4.225 4.340 0.022 0.000 0.456 203 R C -0.981 175.271 176.300 -0.080 0.000 0.806 203 R CA 0.724 56.810 56.100 -0.024 0.000 1.389 203 R CB -1.063 29.251 30.300 0.023 0.000 2.121 203 R HN 0.899 nan 8.270 nan 0.000 0.499 204 N N 0.742 119.343 118.700 -0.165 0.000 2.504 204 N HA 0.544 5.298 4.740 0.022 0.000 0.280 204 N C -1.174 174.225 175.510 -0.186 0.000 1.052 204 N CA -0.577 52.211 53.050 -0.437 0.000 0.887 204 N CB 1.500 39.386 38.487 -1.003 0.000 1.323 204 N HN 0.274 nan 8.380 nan 0.000 0.509 205 I N 1.000 121.632 120.570 0.103 0.000 2.608 205 I HA 0.437 4.621 4.170 0.022 0.000 0.295 205 I C -0.398 175.948 176.117 0.381 0.000 1.049 205 I CA -0.669 60.753 61.300 0.202 0.000 1.063 205 I CB 2.329 40.377 38.000 0.081 0.000 1.248 205 I HN 0.293 nan 8.210 nan 0.000 0.424 206 T N 4.329 118.995 114.554 0.186 0.000 2.792 206 T HA 0.514 4.878 4.350 0.022 0.000 0.280 206 T C -1.103 173.524 174.700 -0.122 0.000 0.990 206 T CA -0.448 61.748 62.100 0.161 0.000 0.960 206 T CB 0.593 69.508 68.868 0.079 0.000 0.939 206 T HN 0.191 nan 8.240 nan 0.000 0.439 207 Y N 3.428 123.793 120.300 0.108 0.000 2.345 207 Y HA 0.475 5.040 4.550 0.024 0.000 0.331 207 Y C 0.453 176.273 175.900 -0.133 0.000 0.959 207 Y CA -0.983 57.139 58.100 0.035 0.000 1.204 207 Y CB 0.751 39.298 38.460 0.145 0.000 1.135 207 Y HN 0.815 nan 8.280 nan 0.000 0.477 208 H N -1.423 117.485 119.070 -0.270 0.000 2.806 208 H HA 0.514 5.083 4.556 0.022 0.000 0.367 208 H C -0.645 174.389 175.328 -0.491 0.000 1.136 208 H CA -1.652 54.008 56.048 -0.647 0.000 1.178 208 H CB 0.918 29.890 29.762 -1.318 0.000 1.718 208 H HN 0.661 nan 8.280 nan 0.000 0.540 209 H N -0.490 118.262 119.070 -0.529 0.000 2.899 209 H HA -0.195 4.375 4.556 0.023 0.000 0.282 209 H C -0.583 174.390 175.328 -0.593 0.000 1.198 209 H CA 0.955 56.597 56.048 -0.677 0.000 1.140 209 H CB -1.589 27.366 29.762 -1.345 0.000 1.317 209 H HN 0.751 nan 8.280 nan 0.000 0.375 210 N N 0.530 119.002 118.700 -0.380 0.000 2.515 210 N HA 0.197 4.950 4.740 0.022 0.000 0.279 210 N C -0.523 174.792 175.510 -0.326 0.000 1.164 210 N CA -0.330 52.478 53.050 -0.404 0.000 0.982 210 N CB 1.196 39.323 38.487 -0.600 0.000 1.170 210 N HN 0.150 nan 8.380 nan 0.000 0.474 211 Y N 2.542 122.604 120.300 -0.397 0.000 2.345 211 Y HA 0.335 4.897 4.550 0.021 0.000 0.331 211 Y C -1.487 174.345 175.900 -0.114 0.000 0.959 211 Y CA -1.487 56.486 58.100 -0.211 0.000 1.204 211 Y CB -0.236 38.121 38.460 -0.171 0.000 1.135 211 Y HN 0.367 nan 8.280 nan 0.000 0.477 212 Y N 4.685 125.116 120.300 0.218 0.000 2.331 212 Y HA 0.420 4.984 4.550 0.024 0.000 0.338 212 Y C 0.073 176.039 175.900 0.112 0.000 0.992 212 Y CA -0.604 57.560 58.100 0.107 0.000 1.121 212 Y CB 1.496 40.034 38.460 0.129 0.000 1.184 212 Y HN 0.625 nan 8.280 nan 0.000 0.469 213 N N 2.273 121.071 118.700 0.163 0.000 2.397 213 N HA 0.250 5.004 4.740 0.022 0.000 0.291 213 N C -1.754 173.826 175.510 0.117 0.000 1.065 213 N CA -0.480 52.647 53.050 0.128 0.000 0.884 213 N CB 1.123 39.605 38.487 -0.008 0.000 1.551 213 N HN 0.603 nan 8.380 nan 0.000 0.487 214 D N 1.726 122.198 120.400 0.120 0.000 2.990 214 D HA -0.148 4.506 4.640 0.022 0.000 0.245 214 D C -1.320 175.030 176.300 0.082 0.000 1.120 214 D CA 1.206 55.261 54.000 0.092 0.000 0.838 214 D CB -0.903 39.947 40.800 0.083 0.000 1.000 214 D HN 0.388 nan 8.370 nan 0.000 0.420 215 V N -0.328 119.637 119.914 0.086 0.000 2.789 215 V HA 0.647 4.780 4.120 0.022 0.000 0.311 215 V C 0.978 177.098 176.094 0.044 0.000 1.073 215 V CA -0.446 61.896 62.300 0.070 0.000 0.921 215 V CB 1.965 33.851 31.823 0.106 0.000 1.009 215 V HN 0.130 nan 8.190 nan 0.000 0.426 216 N N 2.524 121.244 118.700 0.032 0.000 2.182 216 N HA 0.464 5.217 4.740 0.022 0.000 0.186 216 N C 0.388 175.902 175.510 0.006 0.000 1.036 216 N CA 1.386 54.447 53.050 0.018 0.000 0.850 216 N CB 0.319 38.817 38.487 0.018 0.000 1.010 216 N HN 1.258 nan 8.380 nan 0.000 0.432 217 A N -1.316 121.510 122.820 0.010 0.000 2.568 217 A HA 0.713 5.047 4.320 0.022 0.000 0.291 217 A C -1.137 176.447 177.584 0.000 0.000 1.159 217 A CA -0.668 51.373 52.037 0.007 0.000 0.679 217 A CB 0.818 19.845 19.000 0.045 0.000 1.285 217 A HN 0.286 nan 8.150 nan 0.000 0.428 218 R N -0.806 119.693 120.500 -0.002 0.000 2.983 218 R HA -0.116 4.238 4.340 0.022 0.000 0.272 218 R C -0.994 175.269 176.300 -0.062 0.000 0.926 218 R CA 0.825 56.922 56.100 -0.005 0.000 0.667 218 R CB -2.128 28.192 30.300 0.033 0.000 1.540 218 R HN 0.540 nan 8.270 nan 0.000 0.467 219 L N 0.447 121.579 121.223 -0.151 0.000 3.168 219 L HA 0.367 4.720 4.340 0.022 0.000 0.277 219 L C -1.781 174.863 176.870 -0.377 0.000 1.308 219 L CA -1.429 53.239 54.840 -0.288 0.000 0.976 219 L CB 0.299 42.097 42.059 -0.435 0.000 1.383 219 L HN 0.184 nan 8.230 nan 0.000 0.572 220 P HA 0.209 nan 4.420 nan 0.000 0.292 220 P C -0.807 176.476 177.300 -0.028 0.000 1.304 220 P CA -0.738 62.278 63.100 -0.141 0.000 0.848 220 P CB 2.415 34.077 31.700 -0.063 0.000 1.260 221 L N 0.845 122.091 121.223 0.038 0.000 2.282 221 L HA 0.271 4.625 4.340 0.022 0.000 0.287 221 L C 0.350 177.278 176.870 0.097 0.000 1.075 221 L CA -0.422 54.463 54.840 0.074 0.000 0.839 221 L CB -0.151 41.962 42.059 0.091 0.000 1.219 221 L HN 0.380 nan 8.230 nan 0.000 0.434 222 Q N 5.628 125.493 119.800 0.108 0.000 2.256 222 Q HA 0.351 4.704 4.340 0.022 0.000 0.254 222 Q C -0.978 175.097 176.000 0.124 0.000 0.916 222 Q CA -0.596 55.287 55.803 0.134 0.000 0.932 222 Q CB 1.025 29.860 28.738 0.162 0.000 1.207 222 Q HN 0.634 nan 8.270 nan 0.000 0.426 223 R N 3.150 123.717 120.500 0.112 0.000 2.352 223 R HA 0.422 4.775 4.340 0.022 0.000 0.304 223 R C -0.114 176.233 176.300 0.079 0.000 1.104 223 R CA 0.253 56.406 56.100 0.089 0.000 0.991 223 R CB 1.336 31.680 30.300 0.073 0.000 1.140 223 R HN 1.051 nan 8.270 nan 0.000 0.540 224 G N 1.693 110.541 108.800 0.080 0.000 2.752 224 G HA2 -0.031 3.943 3.960 0.022 0.000 0.234 224 G HA3 -0.031 3.943 3.960 0.022 0.000 0.234 224 G C 0.367 175.311 174.900 0.073 0.000 1.367 224 G CA -0.355 44.783 45.100 0.063 0.000 0.879 224 G HN 1.032 nan 8.290 nan 0.000 0.563 225 G N -1.945 106.880 108.800 0.042 0.000 2.601 225 G HA2 0.164 4.138 3.960 0.022 0.000 0.252 225 G HA3 0.164 4.138 3.960 0.022 0.000 0.252 225 G C -0.053 174.882 174.900 0.059 0.000 1.294 225 G CA 0.356 45.472 45.100 0.026 0.000 0.912 225 G HN 1.719 nan 8.290 nan 0.000 0.574 226 L N -0.907 120.351 121.223 0.059 0.000 2.362 226 L HA 0.742 5.095 4.340 0.022 0.000 0.271 226 L C -0.121 176.970 176.870 0.368 0.000 1.002 226 L CA -1.171 53.789 54.840 0.201 0.000 0.818 226 L CB 2.199 44.281 42.059 0.038 0.000 1.298 226 L HN 0.519 nan 8.230 nan 0.000 0.420 227 V N 1.159 121.417 119.914 0.574 0.000 2.638 227 V HA 0.340 4.474 4.120 0.022 0.000 0.306 227 V C -0.960 175.486 176.094 0.586 0.000 1.052 227 V CA -0.504 62.135 62.300 0.565 0.000 0.885 227 V CB 2.075 34.172 31.823 0.456 0.000 0.999 227 V HN 0.736 nan 8.190 nan 0.000 0.424 228 H N 3.967 123.323 119.070 0.476 0.000 2.708 228 H HA 0.745 5.314 4.556 0.022 0.000 0.320 228 H C -0.505 175.028 175.328 0.340 0.000 0.991 228 H CA -0.565 55.635 56.048 0.254 0.000 1.243 228 H CB 1.456 31.370 29.762 0.253 0.000 1.446 228 H HN 0.796 nan 8.280 nan 0.000 0.502 229 A N 5.972 128.982 122.820 0.316 0.000 2.267 229 A HA 0.406 4.740 4.320 0.022 0.000 0.315 229 A C -1.599 176.095 177.584 0.183 0.000 1.297 229 A CA -0.624 51.559 52.037 0.244 0.000 0.865 229 A CB -0.086 19.098 19.000 0.307 0.000 1.165 229 A HN 0.720 nan 8.150 nan 0.000 0.513 230 Y N -0.150 120.080 120.300 -0.118 0.000 2.524 230 Y HA 0.582 5.145 4.550 0.022 0.000 0.347 230 Y C 0.083 175.864 175.900 -0.198 0.000 1.005 230 Y CA -1.314 56.712 58.100 -0.125 0.000 1.025 230 Y CB 0.930 39.276 38.460 -0.190 0.000 1.275 230 Y HN 0.784 nan 8.280 nan 0.000 0.460 231 N N 1.529 120.178 118.700 -0.084 0.000 2.725 231 N HA -0.257 4.497 4.740 0.022 0.000 0.249 231 N C -1.229 174.021 175.510 -0.434 0.000 1.103 231 N CA 0.548 53.397 53.050 -0.336 0.000 0.707 231 N CB -0.649 37.392 38.487 -0.745 0.000 1.043 231 N HN 0.692 nan 8.380 nan 0.000 0.553 232 N N 0.902 119.395 118.700 -0.344 0.000 2.492 232 N HA 0.386 5.140 4.740 0.022 0.000 0.289 232 N C -0.448 174.761 175.510 -0.503 0.000 1.133 232 N CA -0.282 52.486 53.050 -0.469 0.000 0.961 232 N CB 1.654 39.760 38.487 -0.636 0.000 1.186 232 N HN 0.134 nan 8.380 nan 0.000 0.493 233 L N 2.766 123.746 121.223 -0.405 0.000 2.294 233 L HA 0.351 4.705 4.340 0.022 0.000 0.283 233 L C -1.290 175.518 176.870 -0.104 0.000 1.015 233 L CA -0.721 53.989 54.840 -0.216 0.000 0.831 233 L CB 0.222 42.123 42.059 -0.263 0.000 1.217 233 L HN 0.489 nan 8.230 nan 0.000 0.420 234 Y N 2.584 122.926 120.300 0.070 0.000 2.417 234 Y HA 0.377 4.941 4.550 0.024 0.000 0.336 234 Y C 0.636 176.646 175.900 0.183 0.000 0.961 234 Y CA -0.707 57.455 58.100 0.102 0.000 1.215 234 Y CB 1.508 39.901 38.460 -0.112 0.000 1.120 234 Y HN 0.470 nan 8.280 nan 0.000 0.499 235 T N -0.203 114.572 114.554 0.368 0.000 2.893 235 T HA 0.389 4.753 4.350 0.022 0.000 0.291 235 T C -0.345 174.490 174.700 0.226 0.000 1.028 235 T CA -1.175 61.102 62.100 0.295 0.000 0.995 235 T CB 1.336 70.384 68.868 0.300 0.000 1.051 235 T HN 0.606 nan 8.240 nan 0.000 0.470 236 N N 0.988 119.787 118.700 0.164 0.000 2.671 236 N HA -0.131 4.622 4.740 0.022 0.000 0.261 236 N C -0.907 174.659 175.510 0.093 0.000 1.053 236 N CA 0.392 53.510 53.050 0.112 0.000 0.732 236 N CB -1.050 37.504 38.487 0.112 0.000 0.887 236 N HN 0.753 nan 8.380 nan 0.000 0.546 237 I N 0.983 121.592 120.570 0.064 0.000 2.297 237 I HA 0.077 4.260 4.170 0.022 0.000 0.291 237 I C 1.798 177.906 176.117 -0.015 0.000 1.033 237 I CA -0.305 61.009 61.300 0.024 0.000 1.253 237 I CB 1.237 39.234 38.000 -0.006 0.000 1.396 237 I HN 0.199 nan 8.210 nan 0.000 0.476 238 T N 0.539 115.091 114.554 -0.003 0.000 3.081 238 T HA 0.171 4.535 4.350 0.022 0.000 0.250 238 T C 1.178 175.862 174.700 -0.026 0.000 1.100 238 T CA 0.537 62.630 62.100 -0.012 0.000 1.038 238 T CB 0.402 69.277 68.868 0.012 0.000 0.962 238 T HN 0.699 nan 8.240 nan 0.000 0.516 239 G N 1.072 109.853 108.800 -0.031 0.000 2.682 239 G HA2 0.508 4.482 3.960 0.022 0.000 0.200 239 G HA3 0.508 4.482 3.960 0.022 0.000 0.200 239 G C 0.106 174.977 174.900 -0.048 0.000 1.179 239 G CA 0.321 45.409 45.100 -0.021 0.000 0.718 239 G HN 0.916 nan 8.290 nan 0.000 0.685 240 S N -1.636 114.029 115.700 -0.058 0.000 2.578 240 S HA 0.654 5.138 4.470 0.022 0.000 0.272 240 S C 0.134 174.662 174.600 -0.119 0.000 1.145 240 S CA 0.111 58.250 58.200 -0.102 0.000 0.835 240 S CB 1.246 64.408 63.200 -0.063 0.000 1.104 240 S HN 0.893 nan 8.310 nan 0.000 0.458 241 G N 0.351 109.044 108.800 -0.178 0.000 3.223 241 G HA2 0.507 4.480 3.960 0.022 0.000 0.198 241 G HA3 0.507 4.480 3.960 0.022 0.000 0.198 241 G C -0.625 174.153 174.900 -0.203 0.000 1.980 241 G CA -0.749 44.217 45.100 -0.224 0.000 0.828 241 G HN 0.653 nan 8.290 nan 0.000 0.680 242 L N 1.846 122.927 121.223 -0.237 0.000 2.433 242 L HA 0.285 4.638 4.340 0.022 0.000 0.275 242 L C -0.129 176.677 176.870 -0.107 0.000 1.128 242 L CA -0.215 54.526 54.840 -0.165 0.000 0.875 242 L CB 0.627 42.594 42.059 -0.154 0.000 1.171 242 L HN 0.255 nan 8.230 nan 0.000 0.463 243 N N 3.070 121.752 118.700 -0.030 0.000 2.621 243 N HA 0.222 4.976 4.740 0.022 0.000 0.237 243 N C -1.133 174.439 175.510 0.105 0.000 0.997 243 N CA -0.380 52.687 53.050 0.027 0.000 0.918 243 N CB 1.085 39.592 38.487 0.034 0.000 1.122 243 N HN 0.227 nan 8.380 nan 0.000 0.510 244 V N 4.823 124.847 119.914 0.183 0.000 2.372 244 V HA 0.379 4.512 4.120 0.022 0.000 0.261 244 V C 0.751 176.982 176.094 0.230 0.000 1.055 244 V CA -0.269 62.175 62.300 0.240 0.000 0.930 244 V CB -0.214 31.828 31.823 0.365 0.000 1.031 244 V HN 0.470 nan 8.190 nan 0.000 0.479 245 R N 2.741 123.343 120.500 0.170 0.000 2.939 245 R HA 0.569 4.922 4.340 0.022 0.000 0.254 245 R C -0.333 176.022 176.300 0.093 0.000 1.123 245 R CA -0.983 55.200 56.100 0.139 0.000 1.020 245 R CB 0.614 30.990 30.300 0.126 0.000 1.206 245 R HN 0.426 nan 8.270 nan 0.000 0.491 246 Q N 1.227 121.055 119.800 0.047 0.000 2.439 246 Q HA -0.264 4.089 4.340 0.022 0.000 0.325 246 Q C -1.000 175.012 176.000 0.019 0.000 1.372 246 Q CA 1.169 56.981 55.803 0.015 0.000 0.909 246 Q CB -2.055 26.697 28.738 0.024 0.000 1.167 246 Q HN 0.909 nan 8.270 nan 0.000 0.418 247 N N -2.681 116.030 118.700 0.019 0.000 2.725 247 N HA -0.214 4.539 4.740 0.022 0.000 0.249 247 N C 0.503 176.041 175.510 0.046 0.000 1.103 247 N CA 0.710 53.773 53.050 0.020 0.000 0.707 247 N CB -0.810 37.673 38.487 -0.007 0.000 1.043 247 N HN 0.688 nan 8.380 nan 0.000 0.553 248 G N -0.390 108.460 108.800 0.084 0.000 2.606 248 G HA2 0.405 4.378 3.960 0.022 0.000 0.252 248 G HA3 0.405 4.378 3.960 0.022 0.000 0.252 248 G C -0.292 174.694 174.900 0.144 0.000 1.206 248 G CA -0.262 44.907 45.100 0.114 0.000 0.861 248 G HN 0.203 nan 8.290 nan 0.000 0.561 249 Q N -0.748 119.164 119.800 0.187 0.000 2.340 249 Q HA 0.598 4.951 4.340 0.022 0.000 0.268 249 Q C -0.547 175.731 176.000 0.464 0.000 1.031 249 Q CA -0.656 55.310 55.803 0.273 0.000 0.804 249 Q CB 2.379 31.233 28.738 0.192 0.000 1.286 249 Q HN 0.718 nan 8.270 nan 0.000 0.448 250 A N 2.212 125.302 122.820 0.450 0.000 2.414 250 A HA 0.702 5.036 4.320 0.022 0.000 0.306 250 A C -1.792 175.856 177.584 0.107 0.000 1.054 250 A CA -0.583 51.667 52.037 0.355 0.000 0.724 250 A CB 1.267 20.445 19.000 0.297 0.000 1.267 250 A HN 0.558 nan 8.150 nan 0.000 0.418 251 L N 2.994 124.022 121.223 -0.324 0.000 2.294 251 L HA 0.678 5.032 4.340 0.022 0.000 0.283 251 L C -1.213 175.649 176.870 -0.014 0.000 1.015 251 L CA -0.202 54.370 54.840 -0.446 0.000 0.831 251 L CB 0.560 41.883 42.059 -1.226 0.000 1.217 251 L HN 0.536 nan 8.230 nan 0.000 0.420 252 I N 5.851 126.466 120.570 0.076 0.000 2.371 252 I HA 0.365 4.548 4.170 0.022 0.000 0.282 252 I C -0.435 175.809 176.117 0.211 0.000 1.031 252 I CA -0.314 61.094 61.300 0.179 0.000 1.180 252 I CB 0.866 38.949 38.000 0.138 0.000 1.336 252 I HN 0.674 nan 8.210 nan 0.000 0.467 253 E N 5.085 125.441 120.200 0.260 0.000 2.272 253 E HA 0.451 4.814 4.350 0.022 0.000 0.269 253 E C -0.652 176.100 176.600 0.253 0.000 0.877 253 E CA -0.916 55.633 56.400 0.249 0.000 0.755 253 E CB 1.310 31.146 29.700 0.226 0.000 1.192 253 E HN 0.422 nan 8.360 nan 0.000 0.422 254 N N 1.643 120.476 118.700 0.221 0.000 2.725 254 N HA -0.165 4.588 4.740 0.022 0.000 0.251 254 N C -1.399 174.201 175.510 0.150 0.000 1.031 254 N CA 0.854 54.013 53.050 0.182 0.000 0.720 254 N CB -1.384 37.201 38.487 0.164 0.000 0.930 254 N HN 0.610 nan 8.380 nan 0.000 0.543 255 N N -0.532 118.267 118.700 0.164 0.000 2.459 255 N HA 0.408 5.162 4.740 0.022 0.000 0.288 255 N C -0.706 174.829 175.510 0.041 0.000 1.186 255 N CA -0.339 52.734 53.050 0.038 0.000 0.917 255 N CB 1.305 39.781 38.487 -0.018 0.000 1.219 255 N HN 0.228 nan 8.380 nan 0.000 0.525 256 W N 2.400 123.553 121.300 -0.245 0.000 2.411 256 W HA 0.433 5.107 4.660 0.024 0.000 0.317 256 W C -1.847 174.556 176.519 -0.193 0.000 1.030 256 W CA -0.560 56.676 57.345 -0.181 0.000 1.239 256 W CB 0.261 29.619 29.460 -0.169 0.000 1.304 256 W HN 0.377 nan 8.180 nan 0.000 0.437 257 F N 3.836 123.645 119.950 -0.235 0.000 2.450 257 F HA 0.452 4.993 4.527 0.024 0.000 0.332 257 F C 0.187 175.873 175.800 -0.191 0.000 1.093 257 F CA -0.599 57.359 58.000 -0.071 0.000 1.003 257 F CB 1.902 40.814 39.000 -0.147 0.000 1.151 257 F HN 0.289 nan 8.300 nan 0.000 0.474 258 E N 2.184 122.529 120.200 0.242 0.000 2.451 258 E HA 0.190 4.554 4.350 0.022 0.000 0.295 258 E C -1.326 175.388 176.600 0.191 0.000 0.966 258 E CA -0.790 55.754 56.400 0.241 0.000 0.808 258 E CB 0.971 30.927 29.700 0.427 0.000 1.242 258 E HN 0.484 nan 8.360 nan 0.000 0.412 259 K N 0.401 120.875 120.400 0.124 0.000 3.619 259 K HA -0.173 4.160 4.320 0.022 0.000 0.275 259 K C -1.423 175.190 176.600 0.022 0.000 0.993 259 K CA 1.088 57.415 56.287 0.066 0.000 0.787 259 K CB -1.686 30.874 32.500 0.100 0.000 1.431 259 K HN 0.524 nan 8.250 nan 0.000 0.451 260 A N 1.166 123.948 122.820 -0.063 0.000 2.414 260 A HA 0.816 5.149 4.320 0.022 0.000 0.306 260 A C -0.147 177.250 177.584 -0.312 0.000 1.054 260 A CA -0.827 51.130 52.037 -0.135 0.000 0.724 260 A CB 1.267 20.214 19.000 -0.088 0.000 1.267 260 A HN 0.274 nan 8.150 nan 0.000 0.418 261 I N 1.956 122.347 120.570 -0.298 0.000 2.354 261 I HA 0.276 4.460 4.170 0.022 0.000 0.292 261 I C -0.271 175.567 176.117 -0.465 0.000 0.989 261 I CA -0.624 60.442 61.300 -0.391 0.000 1.188 261 I CB 1.253 39.120 38.000 -0.223 0.000 1.342 261 I HN 0.701 nan 8.210 nan 0.000 0.457 262 N N 5.564 123.816 118.700 -0.747 0.000 2.696 262 N HA -0.143 4.610 4.740 0.022 0.000 0.256 262 N C -1.783 173.428 175.510 -0.499 0.000 1.031 262 N CA 0.278 52.972 53.050 -0.593 0.000 0.730 262 N CB -0.785 37.600 38.487 -0.170 0.000 0.894 262 N HN 0.502 nan 8.380 nan 0.000 0.544 263 P HA -0.116 nan 4.420 nan 0.000 0.218 263 P C 0.280 177.355 177.300 -0.375 0.000 1.148 263 P CA 1.118 63.934 63.100 -0.473 0.000 0.822 263 P CB 0.521 31.844 31.700 -0.628 0.000 0.784 264 V N -0.973 118.776 119.914 -0.275 0.000 2.524 264 V HA 0.493 4.627 4.120 0.022 0.000 0.297 264 V C -0.143 175.706 176.094 -0.408 0.000 1.035 264 V CA -0.293 61.713 62.300 -0.490 0.000 0.867 264 V CB 1.824 33.105 31.823 -0.903 0.000 1.004 264 V HN 0.057 nan 8.190 nan 0.000 0.426 265 T N 2.252 116.613 114.554 -0.323 0.000 2.711 265 T HA 0.645 5.008 4.350 0.022 0.000 0.302 265 T C -1.524 173.260 174.700 0.140 0.000 1.373 265 T CA -0.222 61.851 62.100 -0.046 0.000 1.000 265 T CB 2.129 71.022 68.868 0.042 0.000 1.483 265 T HN 0.706 nan 8.240 nan 0.000 0.499 266 S N 0.947 116.791 115.700 0.240 0.000 2.571 266 S HA 0.625 5.108 4.470 0.022 0.000 0.238 266 S C -0.844 173.888 174.600 0.221 0.000 1.153 266 S CA -0.739 57.632 58.200 0.285 0.000 1.141 266 S CB -0.108 63.347 63.200 0.426 0.000 1.133 266 S HN 0.877 nan 8.310 nan 0.000 0.464 267 R N 2.283 122.803 120.500 0.033 0.000 2.817 267 R HA 0.657 5.011 4.340 0.022 0.000 0.268 267 R C -0.875 175.324 176.300 -0.167 0.000 1.027 267 R CA -0.858 55.182 56.100 -0.100 0.000 0.928 267 R CB 0.316 30.347 30.300 -0.448 0.000 1.228 267 R HN 0.360 nan 8.270 nan 0.000 0.469 268 Y N -2.072 118.321 120.300 0.156 0.000 4.911 268 Y HA -0.213 4.349 4.550 0.020 0.000 0.278 268 Y C 0.100 176.050 175.900 0.083 0.000 0.869 268 Y CA 1.020 59.177 58.100 0.095 0.000 1.736 268 Y CB -2.005 36.492 38.460 0.062 0.000 1.151 268 Y HN 0.813 nan 8.280 nan 0.000 0.489 269 D N -1.031 119.499 120.400 0.216 0.000 2.455 269 D HA 0.366 5.019 4.640 0.022 0.000 0.228 269 D C 2.136 178.476 176.300 0.067 0.000 1.070 269 D CA 1.529 55.594 54.000 0.108 0.000 0.881 269 D CB 0.159 40.985 40.800 0.043 0.000 1.087 269 D HN 0.425 nan 8.370 nan 0.000 0.498 270 G N 1.809 110.691 108.800 0.136 0.000 2.184 270 G HA2 -0.311 3.662 3.960 0.022 0.000 0.264 270 G HA3 -0.311 3.662 3.960 0.022 0.000 0.264 270 G C 0.365 175.201 174.900 -0.107 0.000 0.975 270 G CA 1.249 46.430 45.100 0.136 0.000 0.642 270 G HN 0.559 nan 8.290 nan 0.000 0.536 271 K N -2.637 117.499 120.400 -0.441 0.000 2.672 271 K HA 0.554 4.887 4.320 0.022 0.000 0.295 271 K C -0.042 176.076 176.600 -0.802 0.000 1.042 271 K CA -0.486 55.319 56.287 -0.803 0.000 0.869 271 K CB 0.047 32.337 32.500 -0.351 0.000 1.541 271 K HN 0.203 nan 8.250 nan 0.000 0.396 272 N N 0.104 118.405 118.700 -0.665 0.000 2.727 272 N HA -0.152 4.601 4.740 0.022 0.000 0.251 272 N C -1.250 174.088 175.510 -0.287 0.000 1.040 272 N CA 0.882 53.720 53.050 -0.354 0.000 0.712 272 N CB -1.340 37.033 38.487 -0.190 0.000 0.912 272 N HN 0.455 nan 8.380 nan 0.000 0.545 273 F N 0.557 120.493 119.950 -0.023 0.000 2.563 273 F HA 0.320 4.862 4.527 0.025 0.000 0.363 273 F C 2.007 177.778 175.800 -0.048 0.000 1.123 273 F CA 0.170 58.152 58.000 -0.029 0.000 1.307 273 F CB 0.218 39.175 39.000 -0.072 0.000 1.115 273 F HN 0.108 nan 8.300 nan 0.000 0.592 274 G N 0.629 109.540 108.800 0.185 0.000 2.588 274 G HA2 0.559 4.532 3.960 0.022 0.000 0.281 274 G HA3 0.559 4.532 3.960 0.022 0.000 0.281 274 G C -0.537 174.340 174.900 -0.038 0.000 1.236 274 G CA -0.329 44.835 45.100 0.106 0.000 0.969 274 G HN 0.782 nan 8.290 nan 0.000 0.504 275 T N -2.847 111.686 114.554 -0.035 0.000 2.916 275 T HA 0.711 5.074 4.350 0.022 0.000 0.292 275 T C -1.213 173.502 174.700 0.025 0.000 1.064 275 T CA -0.848 61.100 62.100 -0.252 0.000 1.011 275 T CB 1.902 70.664 68.868 -0.177 0.000 1.152 275 T HN 1.058 nan 8.240 nan 0.000 0.510 276 W N -0.441 120.860 121.300 0.002 0.000 3.107 276 W HA 0.751 5.423 4.660 0.021 0.000 0.331 276 W C -2.221 174.269 176.519 -0.049 0.000 1.204 276 W CA -1.417 55.916 57.345 -0.020 0.000 1.184 276 W CB 0.888 30.294 29.460 -0.091 0.000 1.421 276 W HN 0.512 nan 8.180 nan 0.000 0.544 277 V N 3.494 123.541 119.914 0.222 0.000 2.409 277 V HA 0.468 4.601 4.120 0.022 0.000 0.291 277 V C -0.275 175.866 176.094 0.079 0.000 1.020 277 V CA -0.928 61.438 62.300 0.110 0.000 0.848 277 V CB 1.092 32.962 31.823 0.079 0.000 0.990 277 V HN 0.567 nan 8.190 nan 0.000 0.430 278 L N 6.328 127.571 121.223 0.034 0.000 2.307 278 L HA 0.773 5.127 4.340 0.022 0.000 0.284 278 L C -0.273 176.636 176.870 0.066 0.000 1.023 278 L CA -0.507 54.319 54.840 -0.023 0.000 0.810 278 L CB 1.574 43.445 42.059 -0.314 0.000 1.231 278 L HN 0.730 nan 8.230 nan 0.000 0.423 279 K N 1.143 121.622 120.400 0.132 0.000 2.580 279 K HA 0.532 4.865 4.320 0.022 0.000 0.258 279 K C 0.127 176.832 176.600 0.175 0.000 0.936 279 K CA -0.376 55.998 56.287 0.145 0.000 0.852 279 K CB 1.584 34.143 32.500 0.099 0.000 1.329 279 K HN 0.611 nan 8.250 nan 0.000 0.430 280 G N 1.761 110.663 108.800 0.170 0.000 2.162 280 G HA2 -0.270 3.703 3.960 0.022 0.000 0.260 280 G HA3 -0.270 3.703 3.960 0.022 0.000 0.260 280 G C -0.327 174.680 174.900 0.178 0.000 0.976 280 G CA 0.248 45.442 45.100 0.156 0.000 0.655 280 G HN 0.700 nan 8.290 nan 0.000 0.533 281 N N 0.739 119.585 118.700 0.244 0.000 2.354 281 N HA 0.118 4.872 4.740 0.022 0.000 0.246 281 N C 1.609 177.160 175.510 0.069 0.000 1.285 281 N CA 0.210 53.410 53.050 0.251 0.000 0.925 281 N CB 0.185 38.977 38.487 0.509 0.000 1.174 281 N HN 0.429 nan 8.380 nan 0.000 0.478 282 N N 0.519 119.129 118.700 -0.151 0.000 2.381 282 N HA -0.094 4.659 4.740 0.022 0.000 0.182 282 N C 0.324 175.572 175.510 -0.437 0.000 1.025 282 N CA 0.874 53.613 53.050 -0.518 0.000 0.888 282 N CB 0.063 37.613 38.487 -1.562 0.000 0.965 282 N HN 0.471 nan 8.380 nan 0.000 0.438 283 I N 1.503 121.868 120.570 -0.340 0.000 2.315 283 I HA 0.095 4.278 4.170 0.022 0.000 0.291 283 I C 0.928 176.877 176.117 -0.280 0.000 1.006 283 I CA -0.302 60.736 61.300 -0.436 0.000 1.265 283 I CB 1.714 39.175 38.000 -0.898 0.000 1.387 283 I HN 0.121 nan 8.210 nan 0.000 0.475 284 T N 1.701 116.140 114.554 -0.192 0.000 2.964 284 T HA 0.222 4.586 4.350 0.022 0.000 0.249 284 T C 0.300 175.047 174.700 0.078 0.000 1.000 284 T CA -0.175 61.961 62.100 0.060 0.000 0.992 284 T CB 0.310 69.216 68.868 0.064 0.000 1.087 284 T HN 0.625 nan 8.240 nan 0.000 0.489 285 K N 0.203 120.508 120.400 -0.159 0.000 2.555 285 K HA 0.540 4.873 4.320 0.022 0.000 0.279 285 K C -2.971 173.321 176.600 -0.514 0.000 0.986 285 K CA -1.969 54.217 56.287 -0.168 0.000 0.880 285 K CB 1.446 33.882 32.500 -0.107 0.000 1.474 285 K HN -0.395 nan 8.250 nan 0.000 0.433 286 P HA -0.221 nan 4.420 nan 0.000 0.220 286 P C 0.979 177.796 177.300 -0.805 0.000 1.144 286 P CA 1.925 64.288 63.100 -1.229 0.000 0.800 286 P CB 0.013 31.376 31.700 -0.562 0.000 0.772 287 A N -0.172 122.401 122.820 -0.412 0.000 2.019 287 A HA -0.202 4.132 4.320 0.022 0.000 0.219 287 A C 1.811 179.265 177.584 -0.217 0.000 1.164 287 A CA 1.764 53.661 52.037 -0.234 0.000 0.644 287 A CB -1.077 17.830 19.000 -0.154 0.000 0.805 287 A HN 0.124 nan 8.150 nan 0.000 0.449 288 D N -0.838 119.396 120.400 -0.277 0.000 2.317 288 D HA -0.041 4.613 4.640 0.022 0.000 0.211 288 D C 1.288 177.590 176.300 0.004 0.000 0.966 288 D CA 0.420 54.332 54.000 -0.146 0.000 0.876 288 D CB -0.306 40.453 40.800 -0.068 0.000 0.927 288 D HN 0.397 nan 8.370 nan 0.000 0.519 289 F N 2.044 121.939 119.950 -0.092 0.000 2.095 289 F HA -0.198 4.340 4.527 0.018 0.000 0.298 289 F C 2.735 178.491 175.800 -0.073 0.000 1.104 289 F CA 0.915 58.877 58.000 -0.062 0.000 1.232 289 F CB -1.412 37.610 39.000 0.036 0.000 0.987 289 F HN -0.007 nan 8.300 nan 0.000 0.475 290 S N -1.071 114.692 115.700 0.106 0.000 2.383 290 S HA -0.164 4.319 4.470 0.022 0.000 0.227 290 S C 1.933 176.476 174.600 -0.094 0.000 1.026 290 S CA 1.617 59.823 58.200 0.010 0.000 0.981 290 S CB -1.245 61.950 63.200 -0.009 0.000 0.818 290 S HN 0.369 nan 8.310 nan 0.000 0.472 291 T N 0.784 115.201 114.554 -0.228 0.000 2.788 291 T HA -0.046 4.318 4.350 0.022 0.000 0.268 291 T C 0.645 174.977 174.700 -0.615 0.000 1.044 291 T CA 1.434 63.237 62.100 -0.495 0.000 1.139 291 T CB -0.438 67.956 68.868 -0.790 0.000 0.867 291 T HN 0.641 nan 8.240 nan 0.000 0.454 292 Y N 0.711 120.998 120.300 -0.022 0.000 2.636 292 Y HA 0.441 5.004 4.550 0.022 0.000 0.260 292 Y C 0.938 176.827 175.900 -0.018 0.000 1.177 292 Y CA -1.150 56.937 58.100 -0.022 0.000 1.209 292 Y CB -0.379 38.014 38.460 -0.112 0.000 1.166 292 Y HN -0.033 nan 8.280 nan 0.000 0.531 293 S N 1.339 117.075 115.700 0.059 0.000 3.608 293 S HA -0.135 4.348 4.470 0.022 0.000 0.382 293 S C -0.341 174.221 174.600 -0.062 0.000 0.945 293 S CA 0.183 58.389 58.200 0.011 0.000 1.256 293 S CB -1.514 61.702 63.200 0.027 0.000 0.913 293 S HN 0.228 nan 8.310 nan 0.000 0.518 294 I N 1.986 122.484 120.570 -0.121 0.000 2.321 294 I HA 0.397 4.580 4.170 0.022 0.000 0.291 294 I C 0.942 176.756 176.117 -0.505 0.000 0.998 294 I CA 0.088 61.149 61.300 -0.398 0.000 1.227 294 I CB 1.058 38.737 38.000 -0.536 0.000 1.368 294 I HN 0.162 nan 8.210 nan 0.000 0.466 295 T N 5.466 119.652 114.554 -0.614 0.000 2.912 295 T HA 0.586 4.950 4.350 0.022 0.000 0.288 295 T C -1.010 173.219 174.700 -0.785 0.000 1.030 295 T CA -0.385 61.427 62.100 -0.480 0.000 1.020 295 T CB 1.388 70.109 68.868 -0.246 0.000 1.056 295 T HN 0.385 nan 8.240 nan 0.000 0.480 296 W N 1.116 122.325 121.300 -0.152 0.000 2.844 296 W HA 0.589 5.253 4.660 0.006 0.000 0.340 296 W C 0.188 176.652 176.519 -0.092 0.000 1.093 296 W CA -0.721 56.542 57.345 -0.137 0.000 1.212 296 W CB 1.749 31.138 29.460 -0.118 0.000 1.422 296 W HN 0.775 nan 8.180 nan 0.000 0.515 297 T N -0.968 113.669 114.554 0.138 0.000 2.901 297 T HA 0.886 5.249 4.350 0.022 0.000 0.293 297 T C -0.392 174.252 174.700 -0.095 0.000 1.084 297 T CA -0.867 61.244 62.100 0.018 0.000 1.008 297 T CB 1.635 70.479 68.868 -0.040 0.000 1.170 297 T HN 0.617 nan 8.240 nan 0.000 0.509 298 A N 0.480 123.187 122.820 -0.188 0.000 2.247 298 A HA 0.816 5.149 4.320 0.022 0.000 0.313 298 A C -0.450 176.765 177.584 -0.615 0.000 1.109 298 A CA -0.492 51.216 52.037 -0.547 0.000 0.890 298 A CB 0.571 19.482 19.000 -0.148 0.000 1.239 298 A HN 1.024 nan 8.150 nan 0.000 0.506 299 D N -2.883 117.017 120.400 -0.834 0.000 2.581 299 D HA 0.433 5.086 4.640 0.022 0.000 0.232 299 D C 1.101 177.370 176.300 -0.052 0.000 1.143 299 D CA 0.348 54.155 54.000 -0.322 0.000 0.881 299 D CB 1.563 42.195 40.800 -0.279 0.000 1.500 299 D HN 0.474 nan 8.370 nan 0.000 0.458 300 T N -0.822 113.758 114.554 0.044 0.000 2.962 300 T HA 0.034 4.398 4.350 0.022 0.000 0.270 300 T C 0.767 175.548 174.700 0.134 0.000 1.088 300 T CA 0.855 63.005 62.100 0.084 0.000 1.127 300 T CB -0.070 68.838 68.868 0.067 0.000 0.883 300 T HN 0.186 nan 8.240 nan 0.000 0.493 301 K N 1.393 121.901 120.400 0.179 0.000 2.238 301 K HA 0.488 4.822 4.320 0.022 0.000 0.239 301 K C -2.952 173.846 176.600 0.330 0.000 0.987 301 K CA -2.819 53.594 56.287 0.211 0.000 0.857 301 K CB 1.306 33.923 32.500 0.195 0.000 1.154 301 K HN -0.072 nan 8.250 nan 0.000 0.439 302 P HA -0.085 nan 4.420 nan 0.000 0.264 302 P C -1.464 176.087 177.300 0.417 0.000 1.183 302 P CA 0.611 63.884 63.100 0.288 0.000 0.763 302 P CB 0.111 31.991 31.700 0.300 0.000 0.807 303 Y N 0.246 120.559 120.300 0.021 0.000 2.689 303 Y HA 0.775 5.337 4.550 0.020 0.000 0.333 303 Y C -1.618 174.004 175.900 -0.464 0.000 1.190 303 Y CA -1.587 56.438 58.100 -0.124 0.000 1.063 303 Y CB 0.732 39.162 38.460 -0.051 0.000 1.294 303 Y HN 0.035 nan 8.280 nan 0.000 0.466 304 V N 2.637 122.320 119.914 -0.385 0.000 2.569 304 V HA 0.423 4.556 4.120 0.022 0.000 0.301 304 V C -1.089 175.058 176.094 0.088 0.000 1.044 304 V CA -0.807 61.274 62.300 -0.363 0.000 0.874 304 V CB 1.394 32.888 31.823 -0.549 0.000 1.002 304 V HN 0.806 nan 8.190 nan 0.000 0.424 305 N N 2.313 121.036 118.700 0.039 0.000 2.472 305 N HA 0.647 5.400 4.740 0.022 0.000 0.289 305 N C 0.332 175.732 175.510 -0.184 0.000 1.156 305 N CA -0.419 52.597 53.050 -0.056 0.000 0.940 305 N CB 2.112 40.461 38.487 -0.232 0.000 1.200 305 N HN 0.779 nan 8.380 nan 0.000 0.511 306 A N 0.483 123.038 122.820 -0.443 0.000 2.929 306 A HA 0.082 4.415 4.320 0.022 0.000 0.279 306 A C 0.385 177.740 177.584 -0.381 0.000 1.418 306 A CA -0.373 51.527 52.037 -0.229 0.000 1.035 306 A CB -0.773 17.926 19.000 -0.502 0.000 1.047 306 A HN 0.634 nan 8.150 nan 0.000 0.609 307 D N -0.804 119.128 120.400 -0.779 0.000 2.348 307 D HA -0.080 4.573 4.640 0.022 0.000 0.216 307 D C 1.188 177.541 176.300 0.088 0.000 0.970 307 D CA 1.393 55.025 54.000 -0.614 0.000 0.889 307 D CB -0.253 40.020 40.800 -0.878 0.000 0.912 307 D HN 0.246 nan 8.370 nan 0.000 0.524 308 S N -1.150 114.586 115.700 0.060 0.000 2.524 308 S HA 0.003 4.486 4.470 0.022 0.000 0.216 308 S C 0.264 175.002 174.600 0.231 0.000 0.987 308 S CA -0.428 57.830 58.200 0.096 0.000 0.909 308 S CB -0.551 62.663 63.200 0.023 0.000 0.781 308 S HN 0.435 nan 8.310 nan 0.000 0.521 309 W N 3.644 125.000 121.300 0.094 0.000 6.486 309 W HA -0.273 4.400 4.660 0.021 0.000 0.411 309 W C -0.684 175.897 176.519 0.102 0.000 1.595 309 W CA 1.111 58.532 57.345 0.127 0.000 1.075 309 W CB -1.795 27.734 29.460 0.115 0.000 2.798 309 W HN 0.323 nan 8.180 nan 0.000 1.534 310 T N -1.197 113.377 114.554 0.033 0.000 2.907 310 T HA 0.588 4.951 4.350 0.022 0.000 0.292 310 T C 0.195 174.901 174.700 0.009 0.000 1.043 310 T CA -0.681 61.427 62.100 0.013 0.000 1.003 310 T CB 1.812 70.690 68.868 0.016 0.000 1.084 310 T HN 0.022 nan 8.240 nan 0.000 0.483 311 S N 1.551 117.244 115.700 -0.011 0.000 2.533 311 S HA 0.312 4.796 4.470 0.022 0.000 0.282 311 S C 1.454 175.966 174.600 -0.146 0.000 1.304 311 S CA -0.213 57.971 58.200 -0.026 0.000 1.063 311 S CB 0.617 63.812 63.200 -0.007 0.000 0.881 311 S HN 0.974 nan 8.310 nan 0.000 0.493 312 T N -0.286 114.060 114.554 -0.348 0.000 3.054 312 T HA 0.519 4.882 4.350 0.022 0.000 0.255 312 T C 0.688 175.206 174.700 -0.305 0.000 1.035 312 T CA 0.126 61.969 62.100 -0.429 0.000 0.941 312 T CB 0.193 68.566 68.868 -0.825 0.000 1.026 312 T HN 0.714 nan 8.240 nan 0.000 0.533 313 G N 0.863 109.548 108.800 -0.193 0.000 2.578 313 G HA2 0.551 4.524 3.960 0.022 0.000 0.302 313 G HA3 0.551 4.524 3.960 0.022 0.000 0.302 313 G C -0.929 173.958 174.900 -0.020 0.000 1.243 313 G CA -0.082 44.957 45.100 -0.102 0.000 0.843 313 G HN 0.559 nan 8.290 nan 0.000 0.486 314 T N -2.668 111.899 114.554 0.023 0.000 2.883 314 T HA 0.811 5.174 4.350 0.022 0.000 0.284 314 T C -1.415 173.391 174.700 0.177 0.000 1.041 314 T CA -0.787 61.357 62.100 0.075 0.000 1.007 314 T CB 2.378 71.265 68.868 0.032 0.000 1.220 314 T HN 1.051 nan 8.240 nan 0.000 0.552 315 F N 0.933 120.884 119.950 0.003 0.000 2.596 315 F HA 0.608 5.148 4.527 0.022 0.000 0.311 315 F C -2.635 173.166 175.800 0.002 0.000 1.116 315 F CA -1.823 56.185 58.000 0.015 0.000 0.957 315 F CB 1.385 40.397 39.000 0.020 0.000 1.250 315 F HN 0.539 nan 8.300 nan 0.000 0.444 316 P HA 0.196 nan 4.420 nan 0.000 0.271 316 P C -0.916 176.356 177.300 -0.047 0.000 1.233 316 P CA -0.337 62.625 63.100 -0.231 0.000 0.789 316 P CB 0.348 31.848 31.700 -0.333 0.000 0.951 317 T N -1.612 112.933 114.554 -0.013 0.000 2.829 317 T HA 0.112 4.476 4.350 0.022 0.000 0.293 317 T C 0.337 175.043 174.700 0.009 0.000 0.970 317 T CA -0.735 61.374 62.100 0.016 0.000 1.168 317 T CB -0.424 68.443 68.868 -0.003 0.000 0.911 317 T HN 0.116 nan 8.240 nan 0.000 0.535 318 V N 4.495 124.400 119.914 -0.015 0.000 2.434 318 V HA 0.205 4.338 4.120 0.022 0.000 0.281 318 V C 1.833 177.768 176.094 -0.264 0.000 1.005 318 V CA 0.378 62.556 62.300 -0.203 0.000 1.089 318 V CB -0.926 30.649 31.823 -0.413 0.000 0.978 318 V HN 1.195 nan 8.190 nan 0.000 0.474 319 A N 5.902 128.614 122.820 -0.180 0.000 1.859 319 A HA -0.131 4.202 4.320 0.022 0.000 0.217 319 A C 0.989 178.556 177.584 -0.028 0.000 1.198 319 A CA 1.840 53.864 52.037 -0.022 0.000 0.629 319 A CB -0.598 18.517 19.000 0.193 0.000 0.830 319 A HN 0.920 nan 8.150 nan 0.000 0.446 320 Y N -1.234 119.076 120.300 0.017 0.000 2.282 320 Y HA 0.601 5.164 4.550 0.022 0.000 0.335 320 Y C 0.085 176.053 175.900 0.114 0.000 1.335 320 Y CA -1.770 56.349 58.100 0.033 0.000 1.529 320 Y CB 0.056 38.501 38.460 -0.025 0.000 1.429 320 Y HN 0.084 nan 8.280 nan 0.000 0.563 321 N N 0.536 119.438 118.700 0.337 0.000 2.473 321 N HA 0.333 5.087 4.740 0.022 0.000 0.291 321 N C -1.506 174.247 175.510 0.404 0.000 1.083 321 N CA -0.446 52.748 53.050 0.240 0.000 0.951 321 N CB 1.040 39.600 38.487 0.122 0.000 1.164 321 N HN 0.769 nan 8.380 nan 0.000 0.480 322 Y N -2.214 118.109 120.300 0.038 0.000 2.620 322 Y HA 0.504 5.067 4.550 0.022 0.000 0.331 322 Y C -1.489 174.382 175.900 -0.049 0.000 1.173 322 Y CA -1.086 57.021 58.100 0.012 0.000 1.076 322 Y CB 0.659 39.091 38.460 -0.047 0.000 1.336 322 Y HN 0.229 nan 8.280 nan 0.000 0.459 323 S N 4.333 120.006 115.700 -0.045 0.000 2.539 323 S HA 0.458 4.941 4.470 0.022 0.000 0.235 323 S C -2.867 171.776 174.600 0.072 0.000 1.326 323 S CA -1.038 57.097 58.200 -0.108 0.000 1.183 323 S CB 0.873 64.052 63.200 -0.036 0.000 1.073 323 S HN 0.571 nan 8.310 nan 0.000 0.480 324 P HA 0.290 nan 4.420 nan 0.000 0.275 324 P C 0.288 177.661 177.300 0.122 0.000 1.228 324 P CA -0.400 62.815 63.100 0.192 0.000 0.786 324 P CB 0.822 32.632 31.700 0.183 0.000 0.927 325 V N 0.326 120.324 119.914 0.140 0.000 3.610 325 V HA 0.533 4.667 4.120 0.022 0.000 0.285 325 V C 0.624 176.766 176.094 0.079 0.000 1.012 325 V CA -0.581 61.772 62.300 0.088 0.000 0.975 325 V CB 0.109 31.979 31.823 0.077 0.000 1.247 325 V HN 0.739 nan 8.190 nan 0.000 0.424 326 S N -0.211 115.530 115.700 0.070 0.000 2.617 326 S HA 0.595 5.078 4.470 0.022 0.000 0.269 326 S C 1.203 175.870 174.600 0.112 0.000 1.292 326 S CA -0.083 58.171 58.200 0.090 0.000 1.010 326 S CB 1.083 64.335 63.200 0.087 0.000 0.944 326 S HN 1.694 nan 8.310 nan 0.000 0.536 327 A N 0.862 123.782 122.820 0.166 0.000 1.978 327 A HA -0.151 4.182 4.320 0.022 0.000 0.220 327 A C 2.223 180.034 177.584 0.379 0.000 1.170 327 A CA 2.016 54.215 52.037 0.269 0.000 0.636 327 A CB -1.160 18.002 19.000 0.270 0.000 0.810 327 A HN 0.880 nan 8.150 nan 0.000 0.448 328 Q N -0.596 119.384 119.800 0.300 0.000 2.079 328 Q HA -0.154 4.199 4.340 0.022 0.000 0.200 328 Q C 2.077 178.042 176.000 -0.059 0.000 0.974 328 Q CA 1.971 57.866 55.803 0.153 0.000 0.840 328 Q CB -1.047 27.790 28.738 0.164 0.000 0.898 328 Q HN 0.625 nan 8.270 nan 0.000 0.430 329 c N -0.625 117.972 118.600 -0.005 0.000 2.422 329 c HA -0.055 4.528 4.570 0.022 0.000 0.279 329 c C 2.615 176.650 174.090 -0.093 0.000 1.305 329 c CA 1.069 57.372 56.329 -0.044 0.000 1.757 329 c CB -1.226 41.281 42.510 -0.006 0.000 1.962 329 c HN 0.588 nan 8.230 nan 0.000 0.499 330 V N 0.585 120.446 119.914 -0.089 0.000 2.358 330 V HA -0.086 4.048 4.120 0.022 0.000 0.246 330 V C 2.511 178.436 176.094 -0.281 0.000 1.047 330 V CA 2.632 64.846 62.300 -0.144 0.000 1.035 330 V CB -1.022 30.727 31.823 -0.123 0.000 0.658 330 V HN 0.486 nan 8.190 nan 0.000 0.452 331 K N 0.983 121.125 120.400 -0.430 0.000 2.097 331 K HA -0.174 4.159 4.320 0.022 0.000 0.206 331 K C 1.750 178.032 176.600 -0.529 0.000 1.049 331 K CA 2.312 58.133 56.287 -0.776 0.000 0.933 331 K CB -0.706 30.792 32.500 -1.671 0.000 0.717 331 K HN 0.643 nan 8.250 nan 0.000 0.442 332 D N -0.343 119.839 120.400 -0.362 0.000 2.120 332 D HA -0.055 4.599 4.640 0.022 0.000 0.202 332 D C 1.599 177.808 176.300 -0.150 0.000 0.972 332 D CA 1.078 54.941 54.000 -0.229 0.000 0.837 332 D CB 0.077 40.789 40.800 -0.148 0.000 0.989 332 D HN 0.047 nan 8.370 nan 0.000 0.469 333 K N 0.145 120.485 120.400 -0.101 0.000 2.276 333 K HA 0.130 4.464 4.320 0.022 0.000 0.198 333 K C 1.747 178.408 176.600 0.101 0.000 1.052 333 K CA -0.163 56.141 56.287 0.028 0.000 0.984 333 K CB -0.483 32.054 32.500 0.062 0.000 0.836 333 K HN -0.063 nan 8.250 nan 0.000 0.490 334 L N 1.882 123.084 121.223 -0.035 0.000 2.034 334 L HA -0.165 4.188 4.340 0.022 0.000 0.217 334 L C -1.270 175.578 176.870 -0.036 0.000 1.077 334 L CA 2.095 56.925 54.840 -0.017 0.000 0.769 334 L CB -1.118 40.830 42.059 -0.184 0.000 0.890 334 L HN 0.111 nan 8.230 nan 0.000 0.435 335 P HA -0.097 nan 4.420 nan 0.000 0.222 335 P C 1.189 178.431 177.300 -0.097 0.000 1.142 335 P CA 1.627 64.580 63.100 -0.246 0.000 0.788 335 P CB -0.294 31.202 31.700 -0.341 0.000 0.767 336 G N -3.347 105.435 108.800 -0.031 0.000 3.042 336 G HA2 -0.084 3.889 3.960 0.022 0.000 0.212 336 G HA3 -0.084 3.889 3.960 0.022 0.000 0.212 336 G C 0.634 175.362 174.900 -0.287 0.000 1.166 336 G CA 0.184 45.196 45.100 -0.146 0.000 0.767 336 G HN 0.243 nan 8.290 nan 0.000 0.546 337 Y N 0.188 120.523 120.300 0.058 0.000 2.526 337 Y HA 0.514 5.077 4.550 0.022 0.000 0.265 337 Y C 1.725 177.784 175.900 0.266 0.000 1.092 337 Y CA -0.455 57.745 58.100 0.166 0.000 1.277 337 Y CB 0.402 39.016 38.460 0.258 0.000 1.228 337 Y HN 0.170 nan 8.280 nan 0.000 0.507 338 A N 0.745 123.752 122.820 0.311 0.000 2.354 338 A HA 0.610 4.943 4.320 0.022 0.000 0.269 338 A C 0.897 178.584 177.584 0.172 0.000 1.109 338 A CA 0.574 52.737 52.037 0.210 0.000 0.800 338 A CB -0.465 18.610 19.000 0.125 0.000 1.045 338 A HN 0.637 nan 8.150 nan 0.000 0.489 339 G N -0.741 108.171 108.800 0.186 0.000 2.549 339 G HA2 0.295 4.268 3.960 0.022 0.000 0.404 339 G HA3 0.295 4.268 3.960 0.022 0.000 0.404 339 G C -0.023 174.990 174.900 0.189 0.000 1.292 339 G CA 0.008 45.230 45.100 0.205 0.000 0.935 339 G HN 2.292 nan 8.290 nan 0.000 0.512 340 V N -1.684 118.307 119.914 0.128 0.000 3.036 340 V HA 0.808 4.941 4.120 0.022 0.000 0.308 340 V C 1.811 177.923 176.094 0.030 0.000 1.070 340 V CA 0.867 63.209 62.300 0.070 0.000 1.056 340 V CB 0.838 32.695 31.823 0.057 0.000 1.084 340 V HN 3.071 nan 8.190 nan 0.000 0.471 341 G N 1.917 110.710 108.800 -0.011 0.000 2.155 341 G HA2 -0.230 3.743 3.960 0.022 0.000 0.257 341 G HA3 -0.230 3.743 3.960 0.022 0.000 0.257 341 G C 0.474 175.334 174.900 -0.067 0.000 0.983 341 G CA 0.520 45.598 45.100 -0.038 0.000 0.676 341 G HN 0.812 nan 8.290 nan 0.000 0.528 342 K N 0.175 120.526 120.400 -0.081 0.000 2.372 342 K HA 0.198 4.532 4.320 0.022 0.000 0.200 342 K C 1.032 177.511 176.600 -0.201 0.000 1.022 342 K CA -0.101 56.110 56.287 -0.127 0.000 1.125 342 K CB -0.142 32.324 32.500 -0.056 0.000 0.855 342 K HN 0.495 nan 8.250 nan 0.000 0.524 343 N N 1.123 119.705 118.700 -0.197 0.000 2.721 343 N HA -0.197 4.556 4.740 0.022 0.000 0.249 343 N C -0.534 174.780 175.510 -0.325 0.000 1.072 343 N CA 0.751 53.675 53.050 -0.210 0.000 0.710 343 N CB -1.461 36.938 38.487 -0.145 0.000 0.993 343 N HN 0.283 nan 8.380 nan 0.000 0.547 344 L N -4.697 116.165 121.223 -0.601 0.000 4.001 344 L HA -0.322 4.031 4.340 0.022 0.000 0.413 344 L C 0.705 177.128 176.870 -0.746 0.000 1.185 344 L CA 0.610 54.790 54.840 -1.101 0.000 0.963 344 L CB -2.524 39.199 42.059 -0.559 0.000 1.976 344 L HN 0.456 nan 8.230 nan 0.000 0.939 345 A N 0.483 123.046 122.820 -0.428 0.000 2.498 345 A HA 0.498 4.831 4.320 0.022 0.000 0.239 345 A C 0.951 178.547 177.584 0.020 0.000 1.068 345 A CA 0.937 52.915 52.037 -0.098 0.000 0.766 345 A CB 0.208 19.171 19.000 -0.061 0.000 1.003 345 A HN 0.430 nan 8.150 nan 0.000 0.497 346 T N -0.048 114.536 114.554 0.049 0.000 2.885 346 T HA 0.532 4.896 4.350 0.022 0.000 0.285 346 T C -0.504 174.138 174.700 -0.097 0.000 1.019 346 T CA -0.745 61.278 62.100 -0.128 0.000 1.010 346 T CB 1.214 70.016 68.868 -0.111 0.000 1.022 346 T HN 0.669 nan 8.240 nan 0.000 0.466 347 L N 3.883 124.957 121.223 -0.247 0.000 2.295 347 L HA 0.450 4.803 4.340 0.022 0.000 0.288 347 L C 0.519 177.304 176.870 -0.141 0.000 1.079 347 L CA 0.137 54.654 54.840 -0.539 0.000 0.830 347 L CB -0.124 41.651 42.059 -0.474 0.000 1.200 347 L HN 1.065 nan 8.230 nan 0.000 0.438 348 T N 0.140 114.629 114.554 -0.109 0.000 2.934 348 T HA 0.335 4.699 4.350 0.022 0.000 0.283 348 T C 1.292 175.989 174.700 -0.005 0.000 1.005 348 T CA -0.105 61.992 62.100 -0.005 0.000 1.041 348 T CB 1.190 70.067 68.868 0.014 0.000 1.042 348 T HN 0.615 nan 8.240 nan 0.000 0.505 349 S N 0.878 116.592 115.700 0.023 0.000 2.440 349 S HA -0.151 4.333 4.470 0.022 0.000 0.238 349 S C 1.845 176.454 174.600 0.015 0.000 1.010 349 S CA 1.338 59.550 58.200 0.020 0.000 0.972 349 S CB -1.439 61.775 63.200 0.024 0.000 0.774 349 S HN 0.826 nan 8.310 nan 0.000 0.501 350 T N 2.703 117.267 114.554 0.016 0.000 2.720 350 T HA 0.040 4.403 4.350 0.022 0.000 0.268 350 T C 1.987 176.702 174.700 0.025 0.000 1.037 350 T CA 1.421 63.533 62.100 0.021 0.000 1.144 350 T CB -0.648 68.235 68.868 0.025 0.000 0.864 350 T HN 0.662 nan 8.240 nan 0.000 0.444 351 A N -0.162 122.674 122.820 0.025 0.000 2.235 351 A HA 0.104 4.437 4.320 0.022 0.000 0.208 351 A C 2.402 180.005 177.584 0.032 0.000 1.172 351 A CA 0.354 52.420 52.037 0.047 0.000 0.786 351 A CB -0.968 18.083 19.000 0.085 0.000 0.804 351 A HN 0.609 nan 8.150 nan 0.000 0.479 352 c N -0.971 117.637 118.600 0.012 0.000 2.544 352 c HA 0.534 5.118 4.570 0.022 0.000 0.280 352 c C 1.434 175.533 174.090 0.015 0.000 1.295 352 c CA 1.382 57.716 56.329 0.009 0.000 1.702 352 c CB -0.359 42.156 42.510 0.008 0.000 2.090 352 c HN 0.850 nan 8.230 nan 0.000 0.493 353 K N 0.000 120.410 120.400 0.017 0.000 2.780 353 K HA 0.000 4.333 4.320 0.022 0.000 0.191 353 K CA 0.000 nan 56.287 nan 0.000 0.838 353 K CB 0.000 nan 32.500 nan 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543