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 3dft_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSXXXXX DATA SEQUENCE XXXXXXXXSN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.134 177.300 -0.277 0.000 1.155 1 P CA 0.000 63.044 63.100 -0.094 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 H N -0.356 118.684 119.070 -0.049 0.000 2.547 2 H HA 0.497 5.054 4.556 0.000 0.000 0.342 2 H C -0.662 174.494 175.328 -0.287 0.000 1.048 2 H CA -0.467 55.486 56.048 -0.159 0.000 1.204 2 H CB 2.400 32.065 29.762 -0.162 0.000 1.493 2 H HN 0.292 nan 8.280 nan 0.000 0.511 3 S N 2.777 118.348 115.700 -0.214 0.000 2.499 3 S HA 0.107 4.577 4.470 -0.000 0.000 0.275 3 S C -0.302 174.049 174.600 -0.415 0.000 1.257 3 S CA -0.376 57.672 58.200 -0.253 0.000 1.050 3 S CB -0.022 63.090 63.200 -0.147 0.000 0.937 3 S HN 0.546 nan 8.310 nan 0.000 0.490 4 H N 4.565 123.567 119.070 -0.113 0.000 2.348 4 H HA 0.282 4.838 4.556 0.000 0.000 0.232 4 H C -2.351 172.906 175.328 -0.118 0.000 1.419 4 H CA -1.693 54.298 56.048 -0.095 0.000 1.416 4 H CB -0.000 29.707 29.762 -0.091 0.000 1.510 4 H HN 0.542 nan 8.280 nan 0.000 0.507 5 P HA -0.150 nan 4.420 nan 0.000 0.251 5 P C 0.846 178.127 177.300 -0.031 0.000 1.105 5 P CA 0.419 63.493 63.100 -0.042 0.000 0.775 5 P CB 0.462 32.140 31.700 -0.036 0.000 0.689 6 A N 4.053 126.850 122.820 -0.039 0.000 1.970 6 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 6 A C 0.782 178.350 177.584 -0.026 0.000 1.170 6 A CA 1.040 53.070 52.037 -0.011 0.000 0.645 6 A CB -0.090 18.930 19.000 0.033 0.000 0.816 6 A HN 0.496 nan 8.150 nan 0.000 0.447 7 L N -0.406 120.781 121.223 -0.060 0.000 2.354 7 L HA 0.428 4.768 4.340 -0.000 0.000 0.264 7 L C 0.229 177.032 176.870 -0.111 0.000 1.008 7 L CA -0.819 53.964 54.840 -0.096 0.000 0.819 7 L CB 2.334 44.295 42.059 -0.165 0.000 1.339 7 L HN 0.243 nan 8.230 nan 0.000 0.420 8 T N -2.490 112.005 114.554 -0.097 0.000 2.881 8 T HA 0.363 4.713 4.350 -0.000 0.000 0.278 8 T C -2.125 172.507 174.700 -0.114 0.000 0.982 8 T CA -1.805 60.244 62.100 -0.085 0.000 0.989 8 T CB 1.626 70.461 68.868 -0.055 0.000 1.058 8 T HN 0.285 nan 8.240 nan 0.000 0.529 9 P HA -0.072 nan 4.420 nan 0.000 0.215 9 P C 1.249 178.505 177.300 -0.075 0.000 1.153 9 P CA 1.045 64.092 63.100 -0.088 0.000 0.853 9 P CB 0.057 31.725 31.700 -0.054 0.000 0.788 10 E N -0.412 119.756 120.200 -0.053 0.000 2.051 10 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 10 E C 2.161 178.739 176.600 -0.036 0.000 0.991 10 E CA 1.294 57.673 56.400 -0.034 0.000 0.799 10 E CB -0.926 28.759 29.700 -0.024 0.000 0.748 10 E HN 0.375 nan 8.360 nan 0.000 0.449 11 Q N 0.385 120.153 119.800 -0.053 0.000 2.124 11 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 11 Q C 2.055 178.016 176.000 -0.065 0.000 0.977 11 Q CA 1.324 57.098 55.803 -0.048 0.000 0.850 11 Q CB -0.122 28.581 28.738 -0.057 0.000 0.901 11 Q HN 0.188 nan 8.270 nan 0.000 0.429 12 K N 0.818 121.116 120.400 -0.171 0.000 2.026 12 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 12 K C 2.091 178.720 176.600 0.048 0.000 1.048 12 K CA 1.103 57.218 56.287 -0.286 0.000 0.929 12 K CB -0.112 32.009 32.500 -0.632 0.000 0.713 12 K HN 0.041 nan 8.250 nan 0.000 0.439 13 K N 1.571 121.981 120.400 0.018 0.000 2.063 13 K HA -0.247 4.072 4.320 -0.000 0.000 0.208 13 K C 2.138 178.782 176.600 0.073 0.000 1.048 13 K CA 1.759 58.080 56.287 0.057 0.000 0.928 13 K CB 0.015 32.525 32.500 0.017 0.000 0.713 13 K HN 0.163 nan 8.250 nan 0.000 0.442 14 E N 0.588 120.820 120.200 0.054 0.000 2.038 14 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 14 E C 2.106 178.761 176.600 0.092 0.000 1.000 14 E CA 1.410 57.845 56.400 0.059 0.000 0.803 14 E CB -0.114 29.611 29.700 0.041 0.000 0.750 14 E HN 0.328 nan 8.360 nan 0.000 0.448 15 L N 0.433 121.732 121.223 0.126 0.000 2.046 15 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 15 L C 2.857 179.829 176.870 0.171 0.000 1.077 15 L CA 1.286 56.220 54.840 0.157 0.000 0.747 15 L CB -0.528 41.664 42.059 0.223 0.000 0.896 15 L HN 0.188 nan 8.230 nan 0.000 0.432 16 S N -0.386 115.463 115.700 0.248 0.000 2.368 16 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 16 S C 1.672 176.431 174.600 0.266 0.000 1.030 16 S CA 1.614 59.964 58.200 0.251 0.000 0.999 16 S CB -0.229 63.135 63.200 0.273 0.000 0.844 16 S HN 0.396 nan 8.310 nan 0.000 0.459 17 D N 1.075 121.561 120.400 0.142 0.000 2.144 17 D HA -0.019 4.621 4.640 -0.000 0.000 0.200 17 D C 1.902 178.257 176.300 0.093 0.000 0.978 17 D CA 1.029 55.082 54.000 0.089 0.000 0.833 17 D CB -0.345 40.479 40.800 0.041 0.000 0.961 17 D HN 0.462 nan 8.370 nan 0.000 0.470 18 I N 1.218 121.834 120.570 0.077 0.000 2.142 18 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 18 I C 2.531 178.640 176.117 -0.014 0.000 1.078 18 I CA 1.023 62.347 61.300 0.040 0.000 1.343 18 I CB -0.243 37.793 38.000 0.060 0.000 1.046 18 I HN -0.084 nan 8.210 nan 0.000 0.405 19 A N 0.286 123.098 122.820 -0.013 0.000 1.883 19 A HA -0.293 4.026 4.320 -0.000 0.000 0.217 19 A C 2.071 179.555 177.584 -0.168 0.000 1.186 19 A CA 2.087 54.050 52.037 -0.124 0.000 0.624 19 A CB -1.140 17.778 19.000 -0.137 0.000 0.822 19 A HN 0.458 nan 8.150 nan 0.000 0.444 20 H N -0.825 118.195 119.070 -0.083 0.000 2.389 20 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 20 H C 2.336 177.611 175.328 -0.088 0.000 1.081 20 H CA 1.639 57.641 56.048 -0.076 0.000 1.345 20 H CB -0.038 29.696 29.762 -0.047 0.000 1.393 20 H HN 0.418 nan 8.280 nan 0.000 0.520 21 R N 0.065 120.584 120.500 0.032 0.000 2.096 21 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 21 R C 2.142 178.385 176.300 -0.095 0.000 1.127 21 R CA 1.398 57.485 56.100 -0.021 0.000 0.968 21 R CB -0.237 30.054 30.300 -0.014 0.000 0.861 21 R HN 0.355 nan 8.270 nan 0.000 0.440 22 I N 0.747 121.214 120.570 -0.172 0.000 2.226 22 I HA -0.181 3.988 4.170 -0.000 0.000 0.245 22 I C 1.783 177.739 176.117 -0.268 0.000 1.100 22 I CA 1.137 62.268 61.300 -0.281 0.000 1.374 22 I CB -0.078 37.630 38.000 -0.487 0.000 1.057 22 I HN 0.038 nan 8.210 nan 0.000 0.413 23 V N -1.311 118.464 119.914 -0.233 0.000 3.099 23 V HA 0.531 4.651 4.120 -0.000 0.000 0.356 23 V C 0.869 176.882 176.094 -0.136 0.000 1.364 23 V CA -0.777 61.392 62.300 -0.218 0.000 1.229 23 V CB -1.118 30.568 31.823 -0.229 0.000 1.227 23 V HN 0.164 nan 8.190 nan 0.000 0.493 24 A N 1.488 124.249 122.820 -0.099 0.000 2.507 24 A HA 0.464 4.784 4.320 -0.000 0.000 0.235 24 A C -1.927 175.629 177.584 -0.047 0.000 1.070 24 A CA -0.740 51.270 52.037 -0.046 0.000 0.768 24 A CB -0.677 18.304 19.000 -0.032 0.000 1.011 24 A HN 0.502 nan 8.150 nan 0.000 0.502 25 P HA 0.117 nan 4.420 nan 0.000 0.259 25 P C 1.072 178.369 177.300 -0.005 0.000 1.163 25 P CA 2.235 65.331 63.100 -0.008 0.000 0.760 25 P CB 0.240 31.942 31.700 0.003 0.000 0.762 26 G N 2.175 110.980 108.800 0.008 0.000 2.205 26 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.261 26 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.261 26 G C 0.064 174.981 174.900 0.029 0.000 0.980 26 G CA 0.011 45.131 45.100 0.033 0.000 0.632 26 G HN 0.541 nan 8.290 nan 0.000 0.533 27 K N 0.250 120.620 120.400 -0.050 0.000 2.118 27 K HA 0.656 4.975 4.320 -0.000 0.000 0.254 27 K C 0.569 176.928 176.600 -0.401 0.000 0.961 27 K CA -0.127 56.081 56.287 -0.131 0.000 0.876 27 K CB 1.935 34.360 32.500 -0.125 0.000 1.077 27 K HN 0.346 nan 8.250 nan 0.000 0.440 28 G N 1.134 109.515 108.800 -0.697 0.000 2.975 28 G HA2 0.650 4.610 3.960 -0.000 0.000 0.291 28 G HA3 0.650 4.610 3.960 -0.000 0.000 0.291 28 G C -1.223 173.179 174.900 -0.830 0.000 1.334 28 G CA -0.777 43.395 45.100 -1.546 0.000 0.843 28 G HN 0.449 nan 8.290 nan 0.000 0.548 29 I N 0.276 120.411 120.570 -0.725 0.000 2.509 29 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 29 I C -1.061 175.113 176.117 0.094 0.000 1.020 29 I CA -0.778 60.413 61.300 -0.182 0.000 1.088 29 I CB 2.242 40.169 38.000 -0.122 0.000 1.267 29 I HN 0.291 nan 8.210 nan 0.000 0.430 30 L N 6.656 127.970 121.223 0.152 0.000 2.255 30 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 30 L C 0.167 177.110 176.870 0.120 0.000 1.046 30 L CA -0.061 54.891 54.840 0.187 0.000 0.816 30 L CB 0.876 43.023 42.059 0.147 0.000 1.197 30 L HN 0.672 nan 8.230 nan 0.000 0.427 31 A N 4.966 127.872 122.820 0.143 0.000 2.527 31 A HA 0.660 4.979 4.320 -0.000 0.000 0.313 31 A C 0.646 178.261 177.584 0.052 0.000 1.410 31 A CA 0.196 52.298 52.037 0.107 0.000 1.060 31 A CB -0.168 18.918 19.000 0.143 0.000 1.137 31 A HN 1.086 nan 8.150 nan 0.000 0.542 32 A N 2.319 125.138 122.820 -0.001 0.000 2.676 32 A HA 0.418 4.737 4.320 -0.000 0.000 0.297 32 A C 1.038 178.610 177.584 -0.019 0.000 1.132 32 A CA 0.417 52.424 52.037 -0.050 0.000 0.972 32 A CB -0.420 18.483 19.000 -0.162 0.000 1.197 32 A HN 1.307 nan 8.150 nan 0.000 0.524 33 S N -0.218 115.497 115.700 0.024 0.000 2.582 33 S HA 0.269 4.739 4.470 -0.000 0.000 0.249 33 S C -0.289 174.350 174.600 0.064 0.000 1.072 33 S CA -0.431 57.824 58.200 0.091 0.000 1.115 33 S CB -0.432 62.822 63.200 0.091 0.000 0.790 33 S HN 0.429 nan 8.310 nan 0.000 0.459 34 E N 2.642 122.821 120.200 -0.035 0.000 2.373 34 E HA 0.347 4.697 4.350 -0.000 0.000 0.267 34 E C 0.544 176.863 176.600 -0.468 0.000 1.032 34 E CA -0.089 56.222 56.400 -0.147 0.000 0.889 34 E CB 0.781 30.436 29.700 -0.076 0.000 0.984 34 E HN 0.566 nan 8.360 nan 0.000 0.425 35 S N 1.184 116.493 115.700 -0.652 0.000 2.681 35 S HA 0.153 4.623 4.470 -0.000 0.000 0.270 35 S C 1.018 175.286 174.600 -0.554 0.000 1.209 35 S CA -0.551 56.939 58.200 -1.182 0.000 0.988 35 S CB 1.150 63.906 63.200 -0.741 0.000 1.006 35 S HN 0.468 nan 8.310 nan 0.000 0.558 36 T N 1.061 115.367 114.554 -0.414 0.000 2.759 36 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 36 T C 1.953 176.585 174.700 -0.113 0.000 1.042 36 T CA 1.749 63.756 62.100 -0.156 0.000 1.140 36 T CB -1.092 67.749 68.868 -0.046 0.000 0.864 36 T HN 0.845 nan 8.240 nan 0.000 0.455 37 G N 1.209 109.936 108.800 -0.121 0.000 2.403 37 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.216 37 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.216 37 G C 1.858 176.709 174.900 -0.080 0.000 1.154 37 G CA 1.117 46.170 45.100 -0.078 0.000 0.784 37 G HN 0.632 nan 8.290 nan 0.000 0.538 38 S N -0.097 115.535 115.700 -0.114 0.000 2.470 38 S HA 0.107 4.577 4.470 -0.000 0.000 0.225 38 S C 2.081 176.638 174.600 -0.070 0.000 1.006 38 S CA 0.589 58.737 58.200 -0.087 0.000 0.934 38 S CB 0.046 63.188 63.200 -0.096 0.000 0.778 38 S HN 0.165 nan 8.310 nan 0.000 0.517 39 I N 1.826 122.345 120.570 -0.084 0.000 3.226 39 I HA 0.348 4.518 4.170 -0.000 0.000 0.277 39 I C 2.298 178.393 176.117 -0.035 0.000 1.243 39 I CA 0.239 61.511 61.300 -0.046 0.000 1.459 39 I CB -0.525 37.453 38.000 -0.035 0.000 1.093 39 I HN 0.276 nan 8.210 nan 0.000 0.453 40 A N 0.650 123.445 122.820 -0.041 0.000 1.873 40 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 40 A C 2.427 179.991 177.584 -0.033 0.000 1.193 40 A CA 2.317 54.336 52.037 -0.031 0.000 0.629 40 A CB -0.811 18.170 19.000 -0.031 0.000 0.826 40 A HN 0.456 nan 8.150 nan 0.000 0.447 41 K N -0.077 120.304 120.400 -0.033 0.000 2.020 41 K HA -0.257 4.062 4.320 -0.000 0.000 0.212 41 K C 2.340 178.918 176.600 -0.037 0.000 1.050 41 K CA 1.944 58.212 56.287 -0.032 0.000 0.929 41 K CB -0.274 32.209 32.500 -0.028 0.000 0.714 41 K HN 0.644 nan 8.250 nan 0.000 0.443 42 R N 0.475 120.953 120.500 -0.037 0.000 2.105 42 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 42 R C 2.390 178.650 176.300 -0.067 0.000 1.135 42 R CA 1.453 57.525 56.100 -0.046 0.000 0.967 42 R CB -0.696 29.581 30.300 -0.039 0.000 0.861 42 R HN 0.232 nan 8.270 nan 0.000 0.442 43 L N 0.789 121.974 121.223 -0.063 0.000 2.156 43 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 43 L C 2.783 179.603 176.870 -0.085 0.000 1.095 43 L CA 1.067 55.862 54.840 -0.075 0.000 0.770 43 L CB -0.362 41.676 42.059 -0.034 0.000 0.914 43 L HN 0.203 nan 8.230 nan 0.000 0.439 44 Q N 0.613 120.376 119.800 -0.062 0.000 2.119 44 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 44 Q C 2.318 178.278 176.000 -0.066 0.000 0.972 44 Q CA 2.136 57.903 55.803 -0.059 0.000 0.847 44 Q CB -0.193 28.519 28.738 -0.044 0.000 0.903 44 Q HN 0.505 nan 8.270 nan 0.000 0.433 45 S N 0.080 115.742 115.700 -0.063 0.000 2.419 45 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 45 S C 1.601 176.155 174.600 -0.076 0.000 1.016 45 S CA 1.119 59.284 58.200 -0.059 0.000 0.974 45 S CB -0.727 62.444 63.200 -0.048 0.000 0.786 45 S HN 0.631 nan 8.310 nan 0.000 0.492 46 I N -2.487 118.020 120.570 -0.106 0.000 3.914 46 I HA 0.558 4.728 4.170 -0.000 0.000 0.333 46 I C 0.905 176.919 176.117 -0.172 0.000 1.449 46 I CA -0.199 61.014 61.300 -0.145 0.000 1.135 46 I CB -0.552 37.330 38.000 -0.197 0.000 1.073 46 I HN 0.249 nan 8.210 nan 0.000 0.401 47 G N 2.213 110.934 108.800 -0.132 0.000 2.370 47 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.293 47 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.293 47 G C -0.153 174.651 174.900 -0.159 0.000 0.992 47 G CA 0.582 45.607 45.100 -0.124 0.000 1.247 47 G HN 0.511 nan 8.290 nan 0.000 0.505 48 T N 0.151 114.613 114.554 -0.154 0.000 2.928 48 T HA 0.414 4.763 4.350 -0.000 0.000 0.296 48 T C -0.003 174.647 174.700 -0.083 0.000 1.000 48 T CA -0.610 61.392 62.100 -0.164 0.000 0.989 48 T CB 1.999 70.706 68.868 -0.269 0.000 1.005 48 T HN 0.504 nan 8.240 nan 0.000 0.442 49 E N 2.593 122.759 120.200 -0.057 0.000 2.417 49 E HA -0.019 4.331 4.350 -0.000 0.000 0.261 49 E C 0.178 176.784 176.600 0.010 0.000 1.000 49 E CA -0.247 56.140 56.400 -0.022 0.000 0.919 49 E CB 0.366 30.058 29.700 -0.014 0.000 0.955 49 E HN 0.371 nan 8.360 nan 0.000 0.455 50 N N 3.930 122.637 118.700 0.012 0.000 2.819 50 N HA -0.004 4.736 4.740 -0.000 0.000 0.284 50 N C -1.270 174.271 175.510 0.050 0.000 1.196 50 N CA 0.042 53.112 53.050 0.034 0.000 1.114 50 N CB -0.058 38.438 38.487 0.015 0.000 1.437 50 N HN 0.459 nan 8.380 nan 0.000 0.518 51 T N -1.696 112.903 114.554 0.075 0.000 2.940 51 T HA 0.269 4.619 4.350 -0.000 0.000 0.288 51 T C 1.008 175.777 174.700 0.116 0.000 1.033 51 T CA -0.828 61.321 62.100 0.082 0.000 1.033 51 T CB 1.772 70.684 68.868 0.073 0.000 1.079 51 T HN 0.347 nan 8.240 nan 0.000 0.496 52 E N 0.006 120.274 120.200 0.114 0.000 2.153 52 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 52 E C 1.669 178.368 176.600 0.165 0.000 0.988 52 E CA 0.964 57.448 56.400 0.140 0.000 0.811 52 E CB 0.059 29.836 29.700 0.129 0.000 0.746 52 E HN 0.662 nan 8.360 nan 0.000 0.466 53 E N 0.972 121.263 120.200 0.151 0.000 2.028 53 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 53 E C 1.806 178.555 176.600 0.249 0.000 0.988 53 E CA 0.888 57.393 56.400 0.174 0.000 0.799 53 E CB -0.258 29.518 29.700 0.126 0.000 0.755 53 E HN 0.311 nan 8.360 nan 0.000 0.447 54 N N 0.671 119.519 118.700 0.246 0.000 2.166 54 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 54 N C 1.918 177.674 175.510 0.409 0.000 1.019 54 N CA 0.795 54.072 53.050 0.378 0.000 0.856 54 N CB -0.250 38.432 38.487 0.325 0.000 0.993 54 N HN 0.177 nan 8.380 nan 0.000 0.426 55 R N 0.802 121.477 120.500 0.292 0.000 2.081 55 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 55 R C 2.307 178.744 176.300 0.229 0.000 1.131 55 R CA 0.778 57.032 56.100 0.257 0.000 0.960 55 R CB -0.214 30.201 30.300 0.193 0.000 0.856 55 R HN 0.233 nan 8.270 nan 0.000 0.436 56 R N 0.169 120.823 120.500 0.256 0.000 2.081 56 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 56 R C 2.083 178.537 176.300 0.257 0.000 1.131 56 R CA 1.430 57.711 56.100 0.302 0.000 0.960 56 R CB -0.279 30.196 30.300 0.292 0.000 0.856 56 R HN 0.145 nan 8.270 nan 0.000 0.436 57 F N 0.356 120.375 119.950 0.115 0.000 2.134 57 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 57 F C 2.078 177.756 175.800 -0.205 0.000 1.097 57 F CA 1.527 59.543 58.000 0.025 0.000 1.264 57 F CB -0.525 38.541 39.000 0.111 0.000 1.001 57 F HN 0.074 nan 8.300 nan 0.000 0.479 58 Y N 1.186 121.289 120.300 -0.329 0.000 2.114 58 Y HA -0.203 4.346 4.550 -0.000 0.000 0.284 58 Y C 2.474 178.049 175.900 -0.541 0.000 1.143 58 Y CA 1.830 59.489 58.100 -0.735 0.000 1.135 58 Y CB -0.757 37.373 38.460 -0.549 0.000 0.980 58 Y HN -0.117 nan 8.280 nan 0.000 0.499 59 R N 0.588 120.775 120.500 -0.522 0.000 2.081 59 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 59 R C 2.460 178.294 176.300 -0.776 0.000 1.131 59 R CA 1.749 57.429 56.100 -0.701 0.000 0.960 59 R CB -0.973 29.001 30.300 -0.542 0.000 0.856 59 R HN 0.626 nan 8.270 nan 0.000 0.436 60 Q N 0.327 119.784 119.800 -0.572 0.000 2.096 60 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 60 Q C 2.019 177.732 176.000 -0.477 0.000 0.982 60 Q CA 1.706 57.269 55.803 -0.400 0.000 0.850 60 Q CB -0.233 28.445 28.738 -0.100 0.000 0.901 60 Q HN 0.439 nan 8.270 nan 0.000 0.422 61 L N 0.234 121.069 121.223 -0.645 0.000 2.042 61 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 61 L C 2.100 178.700 176.870 -0.450 0.000 1.076 61 L CA 1.256 55.750 54.840 -0.576 0.000 0.749 61 L CB -0.126 41.520 42.059 -0.689 0.000 0.893 61 L HN 0.331 nan 8.230 nan 0.000 0.432 62 L N -0.775 120.080 121.223 -0.614 0.000 2.068 62 L HA -0.171 4.168 4.340 -0.000 0.000 0.204 62 L C 2.461 179.075 176.870 -0.426 0.000 1.076 62 L CA 0.895 55.331 54.840 -0.673 0.000 0.753 62 L CB -0.437 41.054 42.059 -0.947 0.000 0.910 62 L HN 0.279 nan 8.230 nan 0.000 0.439 63 L N -0.346 120.621 121.223 -0.427 0.000 2.201 63 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 63 L C 2.138 178.931 176.870 -0.129 0.000 1.105 63 L CA 1.460 56.135 54.840 -0.274 0.000 0.775 63 L CB -0.791 41.030 42.059 -0.396 0.000 0.913 63 L HN 0.431 nan 8.230 nan 0.000 0.440 64 T N -2.863 111.610 114.554 -0.135 0.000 3.206 64 T HA 0.446 4.796 4.350 -0.000 0.000 0.253 64 T C 0.736 175.419 174.700 -0.027 0.000 1.042 64 T CA -0.091 61.972 62.100 -0.062 0.000 0.931 64 T CB -0.073 68.754 68.868 -0.068 0.000 1.029 64 T HN 0.167 nan 8.240 nan 0.000 0.564 65 A N 2.624 125.452 122.820 0.014 0.000 2.507 65 A HA 0.388 4.708 4.320 -0.000 0.000 0.235 65 A C 0.573 178.175 177.584 0.030 0.000 1.070 65 A CA -0.281 51.795 52.037 0.065 0.000 0.768 65 A CB -0.344 18.782 19.000 0.210 0.000 1.011 65 A HN 0.789 nan 8.150 nan 0.000 0.502 66 D N 0.632 121.041 120.400 0.015 0.000 2.364 66 D HA 0.011 4.651 4.640 -0.000 0.000 0.236 66 D C 0.114 176.412 176.300 -0.003 0.000 1.221 66 D CA 0.105 54.108 54.000 0.004 0.000 0.891 66 D CB 0.382 41.183 40.800 0.002 0.000 1.190 66 D HN 0.429 nan 8.370 nan 0.000 0.449 67 D N -0.128 120.271 120.400 -0.002 0.000 2.393 67 D HA -0.148 4.492 4.640 -0.000 0.000 0.220 67 D C 1.672 177.964 176.300 -0.013 0.000 0.974 67 D CA 0.649 54.646 54.000 -0.004 0.000 0.931 67 D CB -0.098 40.702 40.800 -0.000 0.000 0.889 67 D HN 0.435 nan 8.370 nan 0.000 0.512 68 R N 0.014 120.500 120.500 -0.023 0.000 2.148 68 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 68 R C 2.251 178.520 176.300 -0.051 0.000 1.103 68 R CA 0.838 56.917 56.100 -0.035 0.000 0.983 68 R CB -0.054 30.220 30.300 -0.042 0.000 0.874 68 R HN 0.255 nan 8.270 nan 0.000 0.451 69 V N -1.436 118.438 119.914 -0.065 0.000 3.041 69 V HA -0.056 4.064 4.120 -0.000 0.000 0.260 69 V C 1.251 177.330 176.094 -0.024 0.000 1.105 69 V CA 1.205 63.455 62.300 -0.084 0.000 1.125 69 V CB -0.391 31.357 31.823 -0.125 0.000 0.730 69 V HN 0.086 nan 8.190 nan 0.000 0.479 70 N N 2.414 121.108 118.700 -0.010 0.000 2.037 70 N HA -0.104 4.636 4.740 -0.000 0.000 0.196 70 N C -0.359 175.152 175.510 0.001 0.000 1.034 70 N CA 2.534 55.585 53.050 0.002 0.000 0.861 70 N CB -1.665 36.822 38.487 0.001 0.000 1.039 70 N HN 0.533 nan 8.380 nan 0.000 0.427 71 P HA 0.166 nan 4.420 nan 0.000 0.245 71 P C 0.361 177.668 177.300 0.011 0.000 1.212 71 P CA 0.647 63.747 63.100 0.001 0.000 0.774 71 P CB 0.074 31.775 31.700 0.001 0.000 0.999 72 C N -0.651 118.661 119.300 0.020 0.000 2.558 72 C HA 0.259 4.718 4.460 -0.000 0.000 0.288 72 C C 1.136 176.187 174.990 0.101 0.000 1.338 72 C CA -0.085 58.975 59.018 0.071 0.000 1.760 72 C CB -0.242 27.522 27.740 0.040 0.000 2.159 72 C HN 0.085 nan 8.230 nan 0.000 0.518 73 I N 2.021 122.622 120.570 0.052 0.000 2.328 73 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 73 I C 1.267 177.371 176.117 -0.021 0.000 1.012 73 I CA 0.268 61.591 61.300 0.039 0.000 1.195 73 I CB 0.454 38.509 38.000 0.090 0.000 1.350 73 I HN 0.264 nan 8.210 nan 0.000 0.464 74 G N 4.620 113.363 108.800 -0.096 0.000 2.662 74 G HA2 0.358 4.318 3.960 -0.000 0.000 0.212 74 G HA3 0.358 4.318 3.960 -0.000 0.000 0.212 74 G C 0.587 175.429 174.900 -0.097 0.000 1.141 74 G CA 0.264 45.298 45.100 -0.111 0.000 0.797 74 G HN 0.722 nan 8.290 nan 0.000 0.531 75 G N -1.327 107.429 108.800 -0.073 0.000 2.698 75 G HA2 0.488 4.448 3.960 -0.000 0.000 0.293 75 G HA3 0.488 4.448 3.960 -0.000 0.000 0.293 75 G C -2.114 172.885 174.900 0.166 0.000 1.437 75 G CA -0.390 44.745 45.100 0.058 0.000 0.852 75 G HN 0.358 nan 8.290 nan 0.000 0.499 76 V N 1.622 121.693 119.914 0.262 0.000 2.569 76 V HA 0.397 4.517 4.120 -0.000 0.000 0.301 76 V C -0.231 175.894 176.094 0.051 0.000 1.044 76 V CA -0.551 61.823 62.300 0.123 0.000 0.874 76 V CB 1.525 33.356 31.823 0.013 0.000 1.002 76 V HN 0.681 nan 8.190 nan 0.000 0.424 77 I N 5.937 126.527 120.570 0.033 0.000 2.325 77 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 77 I C -0.346 175.707 176.117 -0.106 0.000 1.019 77 I CA -0.114 61.125 61.300 -0.102 0.000 1.302 77 I CB 0.826 38.824 38.000 -0.004 0.000 1.401 77 I HN 0.350 nan 8.210 nan 0.000 0.485 78 L N 5.605 126.728 121.223 -0.167 0.000 2.322 78 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 78 L C -0.374 176.469 176.870 -0.045 0.000 1.012 78 L CA -0.781 53.994 54.840 -0.108 0.000 0.815 78 L CB 1.848 43.814 42.059 -0.155 0.000 1.295 78 L HN 0.395 nan 8.230 nan 0.000 0.438 79 F N -0.130 119.762 119.950 -0.097 0.000 2.370 79 F HA 0.212 4.738 4.527 -0.000 0.000 0.324 79 F C 1.491 177.293 175.800 0.004 0.000 1.116 79 F CA -0.009 57.972 58.000 -0.032 0.000 1.123 79 F CB 0.811 39.820 39.000 0.016 0.000 1.238 79 F HN 0.538 nan 8.300 nan 0.000 0.536 80 H N 1.650 120.193 119.070 -0.879 0.000 2.267 80 H HA -0.240 4.316 4.556 -0.000 0.000 0.291 80 H C 2.170 177.458 175.328 -0.067 0.000 1.094 80 H CA 2.662 58.452 56.048 -0.431 0.000 1.227 80 H CB -0.144 29.338 29.762 -0.468 0.000 1.351 80 H HN 0.825 nan 8.280 nan 0.000 0.483 81 E N -0.899 119.382 120.200 0.135 0.000 2.065 81 E HA -0.234 4.116 4.350 -0.000 0.000 0.201 81 E C 2.010 178.757 176.600 0.245 0.000 1.016 81 E CA 2.252 58.847 56.400 0.326 0.000 0.818 81 E CB -0.170 29.808 29.700 0.463 0.000 0.749 81 E HN 0.627 nan 8.360 nan 0.000 0.453 82 T N 1.529 116.225 114.554 0.236 0.000 2.833 82 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 82 T C 1.776 176.563 174.700 0.144 0.000 1.054 82 T CA 1.085 63.322 62.100 0.229 0.000 1.135 82 T CB -0.280 68.668 68.868 0.133 0.000 0.869 82 T HN 0.152 nan 8.240 nan 0.000 0.466 83 L N 0.229 121.388 121.223 -0.107 0.000 2.191 83 L HA -0.031 4.308 4.340 -0.000 0.000 0.212 83 L C 1.098 177.649 176.870 -0.531 0.000 1.103 83 L CA 1.605 56.220 54.840 -0.375 0.000 0.769 83 L CB -0.514 41.146 42.059 -0.665 0.000 0.908 83 L HN 0.288 nan 8.230 nan 0.000 0.438 84 Y N -1.126 119.153 120.300 -0.036 0.000 2.555 84 Y HA 0.335 4.884 4.550 -0.000 0.000 0.259 84 Y C 0.874 176.741 175.900 -0.055 0.000 1.179 84 Y CA -0.640 57.432 58.100 -0.047 0.000 1.230 84 Y CB -0.162 38.261 38.460 -0.062 0.000 1.146 84 Y HN 0.243 nan 8.280 nan 0.000 0.526 85 Q N 0.624 120.436 119.800 0.020 0.000 2.199 85 Q HA 0.484 4.824 4.340 -0.000 0.000 0.232 85 Q C -0.541 175.082 176.000 -0.629 0.000 0.969 85 Q CA -0.738 54.960 55.803 -0.176 0.000 0.925 85 Q CB 1.614 30.341 28.738 -0.019 0.000 1.198 85 Q HN 0.145 nan 8.270 nan 0.000 0.494 86 K N -0.171 119.792 120.400 -0.728 0.000 2.395 86 K HA 0.660 4.980 4.320 -0.000 0.000 0.247 86 K C -1.024 175.101 176.600 -0.792 0.000 0.973 86 K CA -0.754 55.089 56.287 -0.740 0.000 0.828 86 K CB 1.880 34.194 32.500 -0.309 0.000 1.272 86 K HN 0.633 nan 8.250 nan 0.000 0.439 87 A N 0.736 123.249 122.820 -0.512 0.000 2.310 87 A HA 0.076 4.396 4.320 -0.000 0.000 0.260 87 A C 0.442 177.980 177.584 -0.076 0.000 1.112 87 A CA -0.082 51.870 52.037 -0.140 0.000 0.804 87 A CB 0.026 19.045 19.000 0.032 0.000 1.081 87 A HN 0.844 nan 8.150 nan 0.000 0.499 88 D N 0.236 120.640 120.400 0.008 0.000 2.149 88 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 88 D C 1.029 177.334 176.300 0.009 0.000 0.990 88 D CA 1.848 55.864 54.000 0.028 0.000 0.839 88 D CB -0.253 40.589 40.800 0.070 0.000 0.948 88 D HN 0.741 nan 8.370 nan 0.000 0.460 89 D N -0.703 119.699 120.400 0.004 0.000 2.363 89 D HA 0.036 4.675 4.640 -0.000 0.000 0.226 89 D C 1.549 177.840 176.300 -0.014 0.000 1.020 89 D CA 0.953 54.954 54.000 0.001 0.000 0.892 89 D CB -0.162 40.642 40.800 0.007 0.000 0.900 89 D HN 0.275 nan 8.370 nan 0.000 0.531 90 G N 0.115 108.893 108.800 -0.037 0.000 2.217 90 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 90 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 90 G C 0.300 175.160 174.900 -0.066 0.000 0.990 90 G CA -0.122 44.947 45.100 -0.050 0.000 0.627 90 G HN 0.459 nan 8.290 nan 0.000 0.522 91 R N 1.387 121.852 120.500 -0.058 0.000 2.442 91 R HA 0.378 4.718 4.340 -0.000 0.000 0.291 91 R C -2.453 173.787 176.300 -0.100 0.000 1.069 91 R CA -1.432 54.638 56.100 -0.050 0.000 1.022 91 R CB 0.427 30.719 30.300 -0.012 0.000 0.976 91 R HN 0.148 nan 8.270 nan 0.000 0.443 92 P HA -0.061 nan 4.420 nan 0.000 0.268 92 P C 0.195 177.476 177.300 -0.032 0.000 1.204 92 P CA 0.070 63.102 63.100 -0.113 0.000 0.768 92 P CB 0.338 32.006 31.700 -0.054 0.000 0.842 93 F N 4.201 124.114 119.950 -0.063 0.000 2.120 93 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 93 F C -0.459 175.289 175.800 -0.086 0.000 1.095 93 F CA 1.735 59.687 58.000 -0.081 0.000 1.249 93 F CB -2.740 36.201 39.000 -0.099 0.000 0.995 93 F HN 0.435 nan 8.300 nan 0.000 0.480 94 P HA -0.222 nan 4.420 nan 0.000 0.216 94 P C 1.750 179.063 177.300 0.021 0.000 1.153 94 P CA 1.817 64.922 63.100 0.009 0.000 0.858 94 P CB -0.183 31.488 31.700 -0.048 0.000 0.789 95 Q N -0.300 119.516 119.800 0.026 0.000 2.119 95 Q HA -0.121 4.218 4.340 -0.000 0.000 0.201 95 Q C 1.894 177.914 176.000 0.034 0.000 0.972 95 Q CA 1.405 57.222 55.803 0.022 0.000 0.847 95 Q CB -0.420 28.325 28.738 0.012 0.000 0.903 95 Q HN 0.021 nan 8.270 nan 0.000 0.433 96 V N 1.106 121.057 119.914 0.062 0.000 2.287 96 V HA -0.308 3.811 4.120 -0.000 0.000 0.248 96 V C 2.299 178.414 176.094 0.035 0.000 1.053 96 V CA 1.836 64.173 62.300 0.063 0.000 1.027 96 V CB -0.522 31.375 31.823 0.123 0.000 0.646 96 V HN 0.402 nan 8.190 nan 0.000 0.447 97 I N -0.385 120.202 120.570 0.028 0.000 2.163 97 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 97 I C 2.557 178.686 176.117 0.020 0.000 1.085 97 I CA 1.772 63.079 61.300 0.011 0.000 1.347 97 I CB -0.438 37.561 38.000 -0.001 0.000 1.044 97 I HN 0.292 nan 8.210 nan 0.000 0.408 98 K N 0.598 121.012 120.400 0.022 0.000 2.097 98 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 98 K C 2.219 178.830 176.600 0.018 0.000 1.050 98 K CA 1.683 57.984 56.287 0.022 0.000 0.938 98 K CB -0.238 32.274 32.500 0.021 0.000 0.718 98 K HN 0.394 nan 8.250 nan 0.000 0.442 99 S N 1.452 117.163 115.700 0.018 0.000 2.442 99 S HA -0.110 4.359 4.470 -0.000 0.000 0.236 99 S C 1.496 176.105 174.600 0.014 0.000 1.007 99 S CA 1.000 59.210 58.200 0.015 0.000 0.965 99 S CB -0.129 63.081 63.200 0.016 0.000 0.773 99 S HN 0.226 nan 8.310 nan 0.000 0.504 100 K N 0.758 121.167 120.400 0.015 0.000 2.437 100 K HA 0.320 4.639 4.320 -0.000 0.000 0.198 100 K C 1.039 177.647 176.600 0.013 0.000 1.024 100 K CA 0.307 56.602 56.287 0.014 0.000 1.148 100 K CB 0.033 32.543 32.500 0.017 0.000 0.860 100 K HN 0.514 nan 8.250 nan 0.000 0.515 101 G N 1.077 109.885 108.800 0.013 0.000 2.136 101 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 101 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 101 G C 0.233 175.139 174.900 0.011 0.000 0.989 101 G CA -0.121 44.985 45.100 0.010 0.000 0.682 101 G HN 0.474 nan 8.290 nan 0.000 0.522 102 G N -1.124 107.688 108.800 0.020 0.000 2.410 102 G HA2 0.696 4.656 3.960 -0.000 0.000 0.330 102 G HA3 0.696 4.656 3.960 -0.000 0.000 0.330 102 G C -0.145 174.787 174.900 0.053 0.000 1.142 102 G CA -0.180 44.937 45.100 0.029 0.000 0.902 102 G HN 0.851 nan 8.290 nan 0.000 0.491 103 V N 1.164 121.128 119.914 0.083 0.000 2.509 103 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 103 V C 0.312 176.581 176.094 0.293 0.000 1.047 103 V CA -0.588 61.810 62.300 0.162 0.000 0.952 103 V CB 1.540 33.446 31.823 0.139 0.000 0.988 103 V HN 0.477 nan 8.190 nan 0.000 0.469 104 V N 4.016 124.037 119.914 0.179 0.000 2.432 104 V HA 0.674 4.794 4.120 -0.000 0.000 0.275 104 V C 0.787 176.701 176.094 -0.301 0.000 1.043 104 V CA 0.057 62.358 62.300 0.002 0.000 0.925 104 V CB 1.134 32.919 31.823 -0.065 0.000 0.985 104 V HN 1.013 nan 8.190 nan 0.000 0.466 105 G N 3.542 111.879 108.800 -0.771 0.000 2.511 105 G HA2 0.750 4.710 3.960 -0.000 0.000 0.318 105 G HA3 0.750 4.710 3.960 -0.000 0.000 0.318 105 G C -1.570 172.876 174.900 -0.756 0.000 1.210 105 G CA -0.571 43.577 45.100 -1.588 0.000 0.969 105 G HN 0.601 nan 8.290 nan 0.000 0.484 106 I N -0.101 120.088 120.570 -0.635 0.000 2.569 106 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 106 I C -0.430 175.492 176.117 -0.325 0.000 1.088 106 I CA -1.242 59.759 61.300 -0.498 0.000 1.047 106 I CB 2.103 39.654 38.000 -0.748 0.000 1.237 106 I HN 0.321 nan 8.210 nan 0.000 0.421 107 K N 6.575 126.843 120.400 -0.220 0.000 2.339 107 K HA 0.285 4.605 4.320 -0.000 0.000 0.286 107 K C 0.272 176.822 176.600 -0.082 0.000 1.050 107 K CA 0.209 56.447 56.287 -0.082 0.000 0.956 107 K CB 1.034 33.544 32.500 0.017 0.000 0.990 107 K HN 0.630 nan 8.250 nan 0.000 0.475 108 V N 0.191 120.121 119.914 0.027 0.000 3.556 108 V HA 0.107 4.227 4.120 -0.000 0.000 0.287 108 V C 0.260 176.395 176.094 0.069 0.000 1.422 108 V CA 0.032 62.412 62.300 0.133 0.000 1.038 108 V CB -0.378 31.642 31.823 0.328 0.000 0.850 108 V HN 0.754 nan 8.190 nan 0.000 0.437 109 D N 0.664 120.947 120.400 -0.195 0.000 2.344 109 D HA 0.221 4.861 4.640 -0.000 0.000 0.244 109 D C 0.268 176.331 176.300 -0.396 0.000 1.134 109 D CA -0.352 53.219 54.000 -0.715 0.000 0.930 109 D CB 0.768 40.751 40.800 -1.361 0.000 1.175 109 D HN 0.218 nan 8.370 nan 0.000 0.437 110 K N 0.932 121.082 120.400 -0.416 0.000 2.699 110 K HA 0.407 4.727 4.320 -0.000 0.000 0.210 110 K C 0.310 176.793 176.600 -0.194 0.000 1.076 110 K CA -0.258 55.910 56.287 -0.199 0.000 1.109 110 K CB 0.362 32.795 32.500 -0.111 0.000 0.862 110 K HN 0.747 nan 8.250 nan 0.000 0.470 111 G N 0.863 109.505 108.800 -0.265 0.000 2.795 111 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.664 111 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.664 111 G C -0.200 174.584 174.900 -0.192 0.000 1.381 111 G CA -0.503 44.480 45.100 -0.196 0.000 0.853 111 G HN 0.190 nan 8.290 nan 0.000 0.545 112 V N -1.867 117.971 119.914 -0.127 0.000 2.904 112 V HA 0.873 4.993 4.120 -0.000 0.000 0.305 112 V C 0.991 177.053 176.094 -0.053 0.000 1.067 112 V CA 0.070 62.318 62.300 -0.087 0.000 1.044 112 V CB 1.189 32.975 31.823 -0.060 0.000 1.050 112 V HN 2.269 nan 8.190 nan 0.000 0.475 113 V N -0.325 119.572 119.914 -0.030 0.000 2.841 113 V HA 0.729 4.849 4.120 -0.000 0.000 0.310 113 V C -2.735 173.358 176.094 -0.001 0.000 1.090 113 V CA -2.215 60.077 62.300 -0.013 0.000 0.930 113 V CB 1.800 33.620 31.823 -0.006 0.000 1.014 113 V HN 0.889 nan 8.190 nan 0.000 0.425 114 P HA 0.277 nan 4.420 nan 0.000 0.271 114 P C -0.710 176.597 177.300 0.012 0.000 1.216 114 P CA -0.042 63.062 63.100 0.007 0.000 0.776 114 P CB 1.083 32.786 31.700 0.006 0.000 0.881 115 L N 2.638 123.870 121.223 0.016 0.000 2.259 115 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 115 L C 1.043 177.923 176.870 0.018 0.000 1.051 115 L CA -0.838 54.013 54.840 0.019 0.000 0.824 115 L CB 0.786 42.858 42.059 0.021 0.000 1.206 115 L HN 0.424 nan 8.230 nan 0.000 0.429 116 A N 2.685 125.514 122.820 0.016 0.000 2.531 116 A HA 0.419 4.738 4.320 -0.000 0.000 0.236 116 A C 1.296 178.889 177.584 0.015 0.000 1.062 116 A CA 0.719 52.765 52.037 0.015 0.000 0.760 116 A CB 0.013 19.021 19.000 0.013 0.000 0.995 116 A HN 1.130 nan 8.150 nan 0.000 0.501 117 G N 1.183 109.992 108.800 0.015 0.000 2.159 117 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.256 117 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.256 117 G C 0.419 175.329 174.900 0.017 0.000 0.977 117 G CA 1.180 46.288 45.100 0.014 0.000 0.652 117 G HN 2.262 nan 8.290 nan 0.000 0.531 118 T N -2.783 111.784 114.554 0.022 0.000 2.930 118 T HA 0.566 4.916 4.350 -0.000 0.000 0.290 118 T C 0.064 174.786 174.700 0.037 0.000 1.052 118 T CA -0.147 61.971 62.100 0.030 0.000 1.017 118 T CB 1.902 70.788 68.868 0.029 0.000 1.137 118 T HN 0.274 nan 8.240 nan 0.000 0.511 119 N N 0.261 118.992 118.700 0.052 0.000 3.050 119 N HA 0.318 5.058 4.740 -0.000 0.000 0.289 119 N C 1.209 176.741 175.510 0.037 0.000 1.209 119 N CA 0.279 53.362 53.050 0.056 0.000 1.154 119 N CB -0.860 37.681 38.487 0.090 0.000 1.444 119 N HN 1.160 nan 8.380 nan 0.000 0.529 120 G N 1.486 110.303 108.800 0.028 0.000 2.179 120 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 120 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 120 G C -0.175 174.736 174.900 0.018 0.000 1.010 120 G CA 0.174 45.286 45.100 0.020 0.000 0.736 120 G HN 0.620 nan 8.290 nan 0.000 0.513 121 E N -0.049 120.163 120.200 0.021 0.000 2.314 121 E HA 0.642 4.992 4.350 -0.000 0.000 0.262 121 E C 0.744 177.353 176.600 0.015 0.000 1.093 121 E CA 0.183 56.594 56.400 0.018 0.000 0.908 121 E CB 1.022 30.736 29.700 0.023 0.000 1.091 121 E HN 0.460 nan 8.360 nan 0.000 0.425 122 T N -2.090 112.472 114.554 0.013 0.000 2.838 122 T HA 0.550 4.899 4.350 -0.000 0.000 0.292 122 T C -0.280 174.431 174.700 0.019 0.000 1.113 122 T CA -0.790 61.317 62.100 0.011 0.000 1.008 122 T CB 1.956 70.824 68.868 0.000 0.000 1.259 122 T HN 0.376 nan 8.240 nan 0.000 0.520 123 T N -0.593 113.974 114.554 0.022 0.000 2.831 123 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 123 T C -1.089 173.630 174.700 0.031 0.000 1.070 123 T CA -0.421 61.706 62.100 0.045 0.000 1.010 123 T CB 1.705 70.608 68.868 0.059 0.000 1.264 123 T HN 0.864 nan 8.240 nan 0.000 0.532 124 T N 1.994 116.592 114.554 0.073 0.000 2.863 124 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 124 T C -0.738 173.986 174.700 0.040 0.000 1.009 124 T CA -0.719 61.362 62.100 -0.030 0.000 0.989 124 T CB 1.565 70.334 68.868 -0.164 0.000 1.004 124 T HN 0.714 nan 8.240 nan 0.000 0.455 125 Q N 0.664 120.399 119.800 -0.108 0.000 2.240 125 Q HA 0.777 5.117 4.340 -0.000 0.000 0.260 125 Q C 0.464 176.365 176.000 -0.165 0.000 1.018 125 Q CA -1.024 54.772 55.803 -0.011 0.000 0.898 125 Q CB 1.528 30.261 28.738 -0.009 0.000 1.301 125 Q HN 0.856 nan 8.270 nan 0.000 0.469 126 G N -0.180 108.677 108.800 0.095 0.000 2.507 126 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.205 126 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.205 126 G C 0.356 175.508 174.900 0.421 0.000 0.996 126 G CA -0.013 45.161 45.100 0.123 0.000 0.776 126 G HN 0.494 nan 8.290 nan 0.000 0.532 127 L N 0.690 122.164 121.223 0.418 0.000 2.240 127 L HA 0.174 4.514 4.340 -0.000 0.000 0.211 127 L C 0.517 177.490 176.870 0.172 0.000 1.106 127 L CA 0.349 55.359 54.840 0.283 0.000 0.793 127 L CB -0.286 41.886 42.059 0.187 0.000 0.927 127 L HN 0.063 nan 8.230 nan 0.000 0.446 128 D N 1.286 121.768 120.400 0.137 0.000 2.434 128 D HA 0.182 4.822 4.640 -0.000 0.000 0.252 128 D C 1.262 177.610 176.300 0.080 0.000 1.185 128 D CA 1.141 55.194 54.000 0.088 0.000 0.886 128 D CB 0.754 41.593 40.800 0.065 0.000 1.148 128 D HN 0.295 nan 8.370 nan 0.000 0.483 129 G N 2.078 110.915 108.800 0.061 0.000 2.180 129 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 129 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 129 G C 1.019 175.957 174.900 0.063 0.000 0.989 129 G CA 0.581 45.709 45.100 0.046 0.000 0.692 129 G HN 0.517 nan 8.290 nan 0.000 0.526 130 L N 0.997 122.282 121.223 0.103 0.000 2.083 130 L HA 0.092 4.432 4.340 -0.000 0.000 0.209 130 L C 2.700 179.633 176.870 0.106 0.000 1.083 130 L CA 3.035 57.962 54.840 0.145 0.000 0.752 130 L CB -0.790 41.391 42.059 0.203 0.000 0.899 130 L HN 0.363 nan 8.230 nan 0.000 0.433 131 S N -0.691 115.050 115.700 0.069 0.000 2.353 131 S HA -0.224 4.246 4.470 -0.000 0.000 0.222 131 S C 1.861 176.479 174.600 0.030 0.000 1.035 131 S CA 1.613 59.841 58.200 0.046 0.000 1.025 131 S CB -0.231 62.987 63.200 0.030 0.000 0.902 131 S HN 0.600 nan 8.310 nan 0.000 0.440 132 E N 0.850 121.058 120.200 0.013 0.000 2.110 132 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 132 E C 2.336 178.904 176.600 -0.054 0.000 0.988 132 E CA 1.024 57.414 56.400 -0.016 0.000 0.804 132 E CB -0.159 29.528 29.700 -0.021 0.000 0.745 132 E HN 0.468 nan 8.360 nan 0.000 0.458 133 R N -0.437 120.031 120.500 -0.054 0.000 2.075 133 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 133 R C 2.384 178.597 176.300 -0.144 0.000 1.126 133 R CA 1.343 57.331 56.100 -0.186 0.000 0.963 133 R CB -0.627 29.643 30.300 -0.050 0.000 0.858 133 R HN 0.246 nan 8.270 nan 0.000 0.435 134 C N 0.227 119.584 119.300 0.095 0.000 2.429 134 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 134 C C 2.952 178.009 174.990 0.110 0.000 1.262 134 C CA 0.829 59.963 59.018 0.193 0.000 1.733 134 C CB -0.921 26.907 27.740 0.148 0.000 2.010 134 C HN 0.605 nan 8.230 nan 0.000 0.483 135 A N -0.171 122.674 122.820 0.042 0.000 1.902 135 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 135 A C 2.057 179.651 177.584 0.016 0.000 1.181 135 A CA 2.201 54.254 52.037 0.027 0.000 0.623 135 A CB -0.693 18.312 19.000 0.009 0.000 0.818 135 A HN 0.596 nan 8.150 nan 0.000 0.443 136 Q N -1.216 118.556 119.800 -0.047 0.000 2.084 136 Q HA -0.167 4.172 4.340 -0.000 0.000 0.202 136 Q C 1.731 177.741 176.000 0.017 0.000 0.978 136 Q CA 2.014 57.778 55.803 -0.066 0.000 0.844 136 Q CB -0.568 28.060 28.738 -0.183 0.000 0.898 136 Q HN 0.692 nan 8.270 nan 0.000 0.426 137 Y N 0.247 120.590 120.300 0.072 0.000 2.224 137 Y HA -0.123 4.427 4.550 -0.000 0.000 0.289 137 Y C 2.191 178.092 175.900 0.001 0.000 1.146 137 Y CA 1.469 59.588 58.100 0.031 0.000 1.182 137 Y CB -0.561 37.906 38.460 0.012 0.000 0.983 137 Y HN 0.120 nan 8.280 nan 0.000 0.524 138 K N 1.163 121.667 120.400 0.173 0.000 2.026 138 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 138 K C 2.114 178.757 176.600 0.073 0.000 1.048 138 K CA 1.827 58.174 56.287 0.099 0.000 0.929 138 K CB -0.299 32.249 32.500 0.080 0.000 0.713 138 K HN 0.194 nan 8.250 nan 0.000 0.439 139 K N -0.069 120.373 120.400 0.069 0.000 2.147 139 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 139 K C 0.246 176.883 176.600 0.061 0.000 1.049 139 K CA 1.774 58.094 56.287 0.055 0.000 0.936 139 K CB -0.007 32.521 32.500 0.046 0.000 0.722 139 K HN 0.176 nan 8.250 nan 0.000 0.446 140 D N -0.907 119.544 120.400 0.085 0.000 2.336 140 D HA 0.118 4.758 4.640 -0.000 0.000 0.228 140 D C 0.738 177.033 176.300 -0.007 0.000 1.120 140 D CA 0.755 54.796 54.000 0.068 0.000 0.839 140 D CB 0.952 41.841 40.800 0.149 0.000 0.932 140 D HN 0.522 nan 8.370 nan 0.000 0.509 141 G N 0.172 108.976 108.800 0.006 0.000 2.231 141 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.206 141 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.206 141 G C 0.524 175.407 174.900 -0.028 0.000 0.996 141 G CA -0.072 45.017 45.100 -0.018 0.000 0.645 141 G HN 0.555 nan 8.290 nan 0.000 0.498 142 A N 0.201 123.001 122.820 -0.032 0.000 2.327 142 A HA 0.658 4.978 4.320 -0.000 0.000 0.283 142 A C 0.647 178.235 177.584 0.007 0.000 1.127 142 A CA 0.565 52.559 52.037 -0.071 0.000 0.810 142 A CB 0.580 19.494 19.000 -0.143 0.000 1.066 142 A HN 0.094 nan 8.150 nan 0.000 0.492 143 D N -0.084 120.343 120.400 0.045 0.000 2.498 143 D HA 0.221 4.861 4.640 -0.000 0.000 0.223 143 D C -0.390 176.055 176.300 0.242 0.000 1.125 143 D CA 0.836 54.922 54.000 0.142 0.000 0.835 143 D CB 0.446 41.349 40.800 0.172 0.000 1.086 143 D HN 0.526 nan 8.370 nan 0.000 0.510 144 F N -0.030 119.920 119.950 -0.001 0.000 2.685 144 F HA 0.815 5.342 4.527 -0.000 0.000 0.315 144 F C -1.473 174.340 175.800 0.021 0.000 1.126 144 F CA -1.672 56.331 58.000 0.006 0.000 0.950 144 F CB 1.128 40.124 39.000 -0.006 0.000 1.360 144 F HN -0.188 nan 8.300 nan 0.000 0.469 145 A N 1.526 124.438 122.820 0.153 0.000 2.479 145 A HA 0.784 5.104 4.320 -0.000 0.000 0.296 145 A C -1.641 176.107 177.584 0.272 0.000 1.121 145 A CA -1.013 51.082 52.037 0.097 0.000 0.743 145 A CB 2.035 21.174 19.000 0.231 0.000 1.323 145 A HN 0.964 nan 8.150 nan 0.000 0.415 146 K N 0.720 121.232 120.400 0.187 0.000 2.316 146 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 146 K C -1.982 174.688 176.600 0.117 0.000 0.934 146 K CA -0.455 55.939 56.287 0.178 0.000 0.802 146 K CB 1.649 34.199 32.500 0.084 0.000 1.171 146 K HN 0.752 nan 8.250 nan 0.000 0.426 147 W N 6.139 127.284 121.300 -0.259 0.000 3.089 147 W HA 0.291 4.951 4.660 0.000 0.000 0.333 147 W C -1.856 174.479 176.519 -0.307 0.000 1.053 147 W CA -0.570 56.466 57.345 -0.514 0.000 1.257 147 W CB 1.129 29.686 29.460 -1.505 0.000 1.281 147 W HN 0.698 nan 8.180 nan 0.000 0.427 148 R N 5.151 125.531 120.500 -0.199 0.000 2.255 148 R HA 0.599 4.939 4.340 -0.000 0.000 0.326 148 R C -1.041 175.206 176.300 -0.088 0.000 0.986 148 R CA 0.068 56.120 56.100 -0.080 0.000 0.847 148 R CB 0.751 31.003 30.300 -0.079 0.000 1.111 148 R HN 0.414 nan 8.270 nan 0.000 0.452 149 C N 4.038 123.367 119.300 0.047 0.000 2.391 149 C HA 0.616 5.076 4.460 -0.000 0.000 0.339 149 C C -0.516 174.487 174.990 0.022 0.000 1.205 149 C CA -0.546 58.505 59.018 0.055 0.000 1.937 149 C CB 1.497 29.308 27.740 0.117 0.000 2.341 149 C HN 0.572 nan 8.230 nan 0.000 0.516 150 V N 4.521 124.441 119.914 0.010 0.000 2.531 150 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 150 V C -0.418 175.681 176.094 0.009 0.000 1.034 150 V CA -0.312 61.993 62.300 0.007 0.000 0.865 150 V CB 1.382 33.203 31.823 -0.003 0.000 0.995 150 V HN 0.695 nan 8.190 nan 0.000 0.424 151 L N 4.600 125.827 121.223 0.007 0.000 2.341 151 L HA 0.758 5.098 4.340 -0.000 0.000 0.267 151 L C -0.429 176.438 176.870 -0.005 0.000 1.009 151 L CA -0.816 54.025 54.840 0.002 0.000 0.819 151 L CB 2.451 44.509 42.059 -0.002 0.000 1.323 151 L HN 0.737 nan 8.230 nan 0.000 0.425 152 K N 1.264 121.657 120.400 -0.012 0.000 2.422 152 K HA 0.639 4.958 4.320 -0.000 0.000 0.251 152 K C -1.291 175.277 176.600 -0.053 0.000 0.933 152 K CA -0.676 55.598 56.287 -0.022 0.000 0.798 152 K CB 2.347 34.846 32.500 -0.003 0.000 1.238 152 K HN 0.421 nan 8.250 nan 0.000 0.428 153 I N 2.668 123.171 120.570 -0.112 0.000 2.337 153 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 153 I C 0.359 176.412 176.117 -0.106 0.000 1.046 153 I CA 0.057 61.243 61.300 -0.190 0.000 1.324 153 I CB 1.145 38.817 38.000 -0.546 0.000 1.409 153 I HN 0.958 nan 8.210 nan 0.000 0.494 154 G N 3.953 112.709 108.800 -0.073 0.000 2.870 154 G HA2 0.246 4.205 3.960 -0.000 0.000 0.299 154 G HA3 0.246 4.205 3.960 -0.000 0.000 0.299 154 G C 0.131 174.969 174.900 -0.104 0.000 1.324 154 G CA -0.306 44.757 45.100 -0.063 0.000 0.808 154 G HN 0.530 nan 8.290 nan 0.000 0.535 155 E N -0.835 119.244 120.200 -0.201 0.000 2.058 155 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 155 E C 0.797 177.173 176.600 -0.373 0.000 0.997 155 E CA 1.351 57.527 56.400 -0.373 0.000 0.801 155 E CB 0.015 29.321 29.700 -0.657 0.000 0.746 155 E HN 0.452 nan 8.360 nan 0.000 0.450 156 H N -1.270 117.806 119.070 0.010 0.000 2.567 156 H HA 0.200 4.756 4.556 -0.000 0.000 0.267 156 H C -0.220 175.114 175.328 0.010 0.000 1.148 156 H CA 0.353 56.408 56.048 0.011 0.000 1.031 156 H CB 0.360 30.129 29.762 0.012 0.000 1.691 156 H HN 0.059 nan 8.280 nan 0.000 0.588 157 T N -1.717 112.869 114.554 0.054 0.000 2.906 157 T HA 0.489 4.839 4.350 -0.000 0.000 0.295 157 T C -3.213 171.490 174.700 0.005 0.000 1.061 157 T CA -2.448 59.672 62.100 0.035 0.000 1.000 157 T CB 3.083 71.962 68.868 0.018 0.000 1.103 157 T HN -0.231 nan 8.240 nan 0.000 0.486 158 P HA 0.256 nan 4.420 nan 0.000 0.276 158 P C 0.101 177.422 177.300 0.035 0.000 1.235 158 P CA -0.288 62.822 63.100 0.017 0.000 0.772 158 P CB 0.559 32.262 31.700 0.005 0.000 0.871 159 S N 2.269 117.993 115.700 0.040 0.000 2.624 159 S HA 0.405 4.875 4.470 -0.000 0.000 0.263 159 S C 1.510 176.129 174.600 0.032 0.000 1.287 159 S CA -0.000 58.226 58.200 0.044 0.000 0.990 159 S CB 0.610 63.836 63.200 0.043 0.000 0.950 159 S HN 0.425 nan 8.310 nan 0.000 0.561 160 A N 0.793 123.631 122.820 0.030 0.000 1.908 160 A HA -0.052 4.267 4.320 -0.000 0.000 0.218 160 A C 2.047 179.643 177.584 0.020 0.000 1.181 160 A CA 1.687 53.738 52.037 0.023 0.000 0.627 160 A CB -1.091 17.922 19.000 0.022 0.000 0.818 160 A HN 0.966 nan 8.150 nan 0.000 0.445 161 L N -0.202 121.034 121.223 0.021 0.000 1.994 161 L HA -0.059 4.280 4.340 -0.000 0.000 0.208 161 L C 2.666 179.549 176.870 0.021 0.000 1.071 161 L CA 2.386 57.238 54.840 0.020 0.000 0.745 161 L CB -0.961 41.110 42.059 0.020 0.000 0.892 161 L HN 0.332 nan 8.230 nan 0.000 0.431 162 A N -0.158 122.675 122.820 0.022 0.000 1.883 162 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 162 A C 2.294 179.888 177.584 0.016 0.000 1.186 162 A CA 2.306 54.355 52.037 0.021 0.000 0.624 162 A CB -0.983 18.030 19.000 0.021 0.000 0.822 162 A HN 0.551 nan 8.150 nan 0.000 0.444 163 I N -0.970 119.608 120.570 0.012 0.000 2.142 163 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 163 I C 2.785 178.903 176.117 0.002 0.000 1.078 163 I CA 1.784 63.086 61.300 0.003 0.000 1.343 163 I CB -0.316 37.684 38.000 0.000 0.000 1.046 163 I HN 0.446 nan 8.210 nan 0.000 0.405 164 M N 0.716 120.320 119.600 0.007 0.000 2.086 164 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 164 M C 2.269 178.576 176.300 0.011 0.000 1.067 164 M CA 2.152 57.458 55.300 0.009 0.000 1.116 164 M CB -0.425 32.183 32.600 0.014 0.000 1.348 164 M HN 0.160 nan 8.290 nan 0.000 0.407 165 E N 0.980 121.191 120.200 0.018 0.000 2.051 165 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 165 E C 1.585 178.200 176.600 0.024 0.000 0.991 165 E CA 2.009 58.424 56.400 0.025 0.000 0.799 165 E CB -0.567 29.153 29.700 0.032 0.000 0.748 165 E HN 0.552 nan 8.360 nan 0.000 0.449 166 N N 0.095 118.810 118.700 0.025 0.000 2.166 166 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 166 N C 1.679 177.186 175.510 -0.006 0.000 1.019 166 N CA 1.422 54.492 53.050 0.033 0.000 0.856 166 N CB -0.273 38.235 38.487 0.034 0.000 0.993 166 N HN 0.329 nan 8.380 nan 0.000 0.426 167 A N 1.293 124.095 122.820 -0.029 0.000 1.902 167 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 167 A C 2.125 179.648 177.584 -0.103 0.000 1.181 167 A CA 1.631 53.626 52.037 -0.071 0.000 0.623 167 A CB -0.744 18.222 19.000 -0.058 0.000 0.818 167 A HN 0.323 nan 8.150 nan 0.000 0.443 168 N N -0.443 118.217 118.700 -0.067 0.000 2.106 168 N HA -0.125 4.614 4.740 -0.000 0.000 0.188 168 N C 1.544 176.939 175.510 -0.192 0.000 1.029 168 N CA 1.554 54.548 53.050 -0.095 0.000 0.848 168 N CB -0.292 38.201 38.487 0.010 0.000 1.007 168 N HN 0.142 nan 8.380 nan 0.000 0.423 169 V N 0.361 120.213 119.914 -0.103 0.000 2.515 169 V HA -0.075 4.045 4.120 -0.000 0.000 0.250 169 V C 1.989 177.900 176.094 -0.306 0.000 1.058 169 V CA 1.192 63.420 62.300 -0.120 0.000 1.064 169 V CB -0.364 31.502 31.823 0.071 0.000 0.675 169 V HN 0.369 nan 8.190 nan 0.000 0.461 170 L N -0.202 120.869 121.223 -0.253 0.000 2.141 170 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 170 L C 2.674 179.377 176.870 -0.279 0.000 1.094 170 L CA 1.482 56.148 54.840 -0.289 0.000 0.763 170 L CB -0.641 41.325 42.059 -0.155 0.000 0.908 170 L HN 0.433 nan 8.230 nan 0.000 0.437 171 A N -0.498 122.100 122.820 -0.370 0.000 1.897 171 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 171 A C 2.340 179.608 177.584 -0.528 0.000 1.181 171 A CA 0.945 52.691 52.037 -0.485 0.000 0.620 171 A CB -0.295 18.266 19.000 -0.732 0.000 0.821 171 A HN 0.205 nan 8.150 nan 0.000 0.443 172 R N -1.203 118.973 120.500 -0.540 0.000 2.073 172 R HA -0.159 4.180 4.340 -0.000 0.000 0.234 172 R C 2.102 178.240 176.300 -0.271 0.000 1.134 172 R CA 1.840 57.750 56.100 -0.317 0.000 0.952 172 R CB -1.223 28.954 30.300 -0.205 0.000 0.850 172 R HN 0.782 nan 8.270 nan 0.000 0.433 173 Y N 1.055 121.021 120.300 -0.557 0.000 2.165 173 Y HA -0.182 4.367 4.550 -0.000 0.000 0.286 173 Y C 2.133 177.827 175.900 -0.342 0.000 1.155 173 Y CA 1.467 59.189 58.100 -0.629 0.000 1.164 173 Y CB -0.495 37.151 38.460 -1.356 0.000 0.978 173 Y HN 0.046 nan 8.280 nan 0.000 0.513 174 A N -0.407 121.998 122.820 -0.691 0.000 1.898 174 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 174 A C 2.526 179.908 177.584 -0.337 0.000 1.181 174 A CA 1.812 53.473 52.037 -0.626 0.000 0.620 174 A CB -1.461 17.325 19.000 -0.358 0.000 0.819 174 A HN 0.559 nan 8.150 nan 0.000 0.442 175 S N -0.223 115.345 115.700 -0.219 0.000 2.359 175 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 175 S C 1.921 176.472 174.600 -0.081 0.000 1.035 175 S CA 1.607 59.755 58.200 -0.086 0.000 1.018 175 S CB -0.535 62.660 63.200 -0.008 0.000 0.876 175 S HN 0.483 nan 8.310 nan 0.000 0.448 176 I N 0.885 121.391 120.570 -0.106 0.000 2.226 176 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 176 I C 2.623 178.701 176.117 -0.065 0.000 1.100 176 I CA 0.904 62.169 61.300 -0.058 0.000 1.374 176 I CB -0.616 37.366 38.000 -0.029 0.000 1.057 176 I HN 0.420 nan 8.210 nan 0.000 0.413 177 C N 0.475 119.683 119.300 -0.152 0.000 2.413 177 C HA -0.202 4.258 4.460 -0.000 0.000 0.277 177 C C 2.848 177.802 174.990 -0.060 0.000 1.228 177 C CA 1.023 59.968 59.018 -0.122 0.000 1.731 177 C CB -1.127 26.446 27.740 -0.279 0.000 2.042 177 C HN 0.521 nan 8.230 nan 0.000 0.468 178 Q N -0.290 119.468 119.800 -0.069 0.000 2.291 178 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 178 Q C 2.189 178.191 176.000 0.004 0.000 0.976 178 Q CA 0.913 56.711 55.803 -0.008 0.000 0.875 178 Q CB -0.221 28.528 28.738 0.019 0.000 0.927 178 Q HN 0.671 nan 8.270 nan 0.000 0.450 179 Q N 0.264 120.061 119.800 -0.004 0.000 2.369 179 Q HA -0.045 4.294 4.340 -0.000 0.000 0.206 179 Q C 0.342 176.348 176.000 0.009 0.000 0.963 179 Q CA 0.953 56.758 55.803 0.003 0.000 0.894 179 Q CB 0.117 28.858 28.738 0.004 0.000 0.965 179 Q HN 0.401 nan 8.270 nan 0.000 0.475 180 N N -1.052 117.657 118.700 0.015 0.000 2.275 180 N HA 0.223 4.963 4.740 -0.000 0.000 0.236 180 N C 0.299 175.831 175.510 0.036 0.000 1.154 180 N CA 0.476 53.542 53.050 0.027 0.000 0.866 180 N CB 1.239 39.749 38.487 0.038 0.000 1.093 180 N HN 0.205 nan 8.380 nan 0.000 0.515 181 G N 0.587 109.407 108.800 0.033 0.000 2.153 181 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 181 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 181 G C -0.233 174.703 174.900 0.060 0.000 0.994 181 G CA -0.089 45.038 45.100 0.044 0.000 0.698 181 G HN 0.228 nan 8.290 nan 0.000 0.521 182 I N 0.941 121.543 120.570 0.054 0.000 2.354 182 I HA 0.337 4.506 4.170 -0.000 0.000 0.292 182 I C 0.782 176.935 176.117 0.060 0.000 0.989 182 I CA -1.154 60.188 61.300 0.070 0.000 1.188 182 I CB 1.582 39.623 38.000 0.068 0.000 1.342 182 I HN -0.141 nan 8.210 nan 0.000 0.457 183 V N 9.462 129.442 119.914 0.110 0.000 2.439 183 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 183 V C -1.871 174.278 176.094 0.092 0.000 1.040 183 V CA -1.110 61.241 62.300 0.085 0.000 1.002 183 V CB 0.770 32.642 31.823 0.083 0.000 1.000 183 V HN 0.569 nan 8.190 nan 0.000 0.477 184 P HA 0.346 nan 4.420 nan 0.000 0.286 184 P C -0.591 176.757 177.300 0.080 0.000 1.269 184 P CA -0.275 62.784 63.100 -0.068 0.000 0.787 184 P CB 1.207 32.624 31.700 -0.472 0.000 0.920 185 I N 3.955 124.679 120.570 0.257 0.000 2.297 185 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 185 I C 0.379 176.641 176.117 0.242 0.000 1.033 185 I CA -0.938 60.475 61.300 0.188 0.000 1.253 185 I CB 1.348 39.471 38.000 0.205 0.000 1.396 185 I HN 0.029 nan 8.210 nan 0.000 0.476 186 V N 6.812 126.800 119.914 0.124 0.000 2.439 186 V HA 0.080 4.200 4.120 -0.000 0.000 0.271 186 V C 0.479 176.600 176.094 0.044 0.000 1.040 186 V CA -0.128 62.228 62.300 0.093 0.000 1.002 186 V CB 0.748 32.537 31.823 -0.055 0.000 1.000 186 V HN 0.717 nan 8.190 nan 0.000 0.477 187 E N 8.199 128.444 120.200 0.074 0.000 2.346 187 E HA 0.345 4.695 4.350 -0.000 0.000 0.239 187 E C -2.594 174.034 176.600 0.048 0.000 0.943 187 E CA -1.863 54.570 56.400 0.055 0.000 0.751 187 E CB 1.778 31.523 29.700 0.076 0.000 1.241 187 E HN 0.474 nan 8.360 nan 0.000 0.423 188 P HA 0.179 nan 4.420 nan 0.000 0.212 188 P C -0.777 176.535 177.300 0.020 0.000 1.860 188 P CA -0.352 62.755 63.100 0.012 0.000 1.135 188 P CB 0.174 31.860 31.700 -0.023 0.000 1.801 189 E N 3.339 123.558 120.200 0.031 0.000 2.324 189 E HA 0.182 4.531 4.350 -0.000 0.000 0.271 189 E C -0.711 175.904 176.600 0.024 0.000 1.028 189 E CA -0.394 56.028 56.400 0.036 0.000 0.890 189 E CB 0.350 30.075 29.700 0.042 0.000 1.004 189 E HN 0.349 nan 8.360 nan 0.000 0.431 190 I N 6.441 127.026 120.570 0.024 0.000 2.328 190 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 190 I C 0.048 176.172 176.117 0.012 0.000 1.012 190 I CA -0.673 60.631 61.300 0.007 0.000 1.195 190 I CB 0.822 38.819 38.000 -0.004 0.000 1.350 190 I HN 0.508 nan 8.210 nan 0.000 0.464 191 L N 8.437 129.666 121.223 0.010 0.000 2.506 191 L HA 0.088 4.428 4.340 -0.000 0.000 0.281 191 L C -1.087 175.790 176.870 0.012 0.000 1.228 191 L CA -0.854 53.996 54.840 0.017 0.000 0.850 191 L CB 0.180 42.255 42.059 0.026 0.000 1.110 191 L HN 0.469 nan 8.230 nan 0.000 0.496 192 P HA 0.043 nan 4.420 nan 0.000 0.255 192 P C -0.408 176.782 177.300 -0.183 0.000 1.248 192 P CA -0.089 62.903 63.100 -0.179 0.000 0.807 192 P CB 0.195 31.604 31.700 -0.486 0.000 1.150 193 D N 1.139 121.541 120.400 0.003 0.000 2.423 193 D HA 0.380 5.020 4.640 -0.000 0.000 0.238 193 D C 1.386 177.778 176.300 0.152 0.000 1.142 193 D CA 1.411 55.463 54.000 0.086 0.000 0.884 193 D CB 0.210 41.068 40.800 0.096 0.000 1.199 193 D HN 0.233 nan 8.370 nan 0.000 0.438 194 G N 1.413 110.273 108.800 0.100 0.000 2.479 194 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.686 194 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.686 194 G C -0.405 174.482 174.900 -0.020 0.000 1.295 194 G CA -0.116 45.055 45.100 0.119 0.000 0.922 194 G HN 0.539 nan 8.290 nan 0.000 0.582 195 D N -0.718 119.687 120.400 0.009 0.000 2.424 195 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 195 D C 0.880 177.137 176.300 -0.072 0.000 1.150 195 D CA 0.163 54.130 54.000 -0.056 0.000 0.831 195 D CB -0.614 40.184 40.800 -0.003 0.000 0.981 195 D HN 0.851 nan 8.370 nan 0.000 0.500 196 H N 0.442 119.513 119.070 0.002 0.000 2.771 196 H HA 0.257 4.813 4.556 -0.000 0.000 0.364 196 H C -0.038 175.298 175.328 0.013 0.000 1.133 196 H CA -0.149 55.900 56.048 0.002 0.000 1.423 196 H CB 0.585 30.342 29.762 -0.009 0.000 1.425 196 H HN 0.035 nan 8.280 nan 0.000 0.606 197 D N 1.360 121.813 120.400 0.089 0.000 2.478 197 D HA -0.008 4.632 4.640 -0.000 0.000 0.274 197 D C 1.407 177.712 176.300 0.007 0.000 1.234 197 D CA -0.827 53.217 54.000 0.073 0.000 1.069 197 D CB 0.731 41.630 40.800 0.165 0.000 1.113 197 D HN 0.425 nan 8.370 nan 0.000 0.571 198 L N -0.218 120.888 121.223 -0.194 0.000 2.017 198 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 198 L C 2.234 179.055 176.870 -0.083 0.000 1.073 198 L CA 2.073 56.710 54.840 -0.339 0.000 0.745 198 L CB -0.894 40.633 42.059 -0.887 0.000 0.894 198 L HN 0.645 nan 8.230 nan 0.000 0.432 199 K N -1.115 119.271 120.400 -0.023 0.000 2.148 199 K HA -0.229 4.091 4.320 -0.000 0.000 0.204 199 K C 2.227 178.874 176.600 0.078 0.000 1.050 199 K CA 1.399 57.703 56.287 0.028 0.000 0.942 199 K CB -0.440 32.063 32.500 0.006 0.000 0.724 199 K HN 0.142 nan 8.250 nan 0.000 0.446 200 R N 1.427 121.975 120.500 0.080 0.000 2.092 200 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 200 R C 2.271 178.635 176.300 0.106 0.000 1.119 200 R CA 1.571 57.726 56.100 0.092 0.000 0.970 200 R CB -1.050 29.310 30.300 0.101 0.000 0.864 200 R HN 0.444 nan 8.270 nan 0.000 0.440 201 C N 0.191 119.563 119.300 0.120 0.000 2.446 201 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 201 C C 2.645 177.679 174.990 0.074 0.000 1.275 201 C CA 1.233 60.297 59.018 0.076 0.000 1.727 201 C CB -0.872 26.936 27.740 0.113 0.000 2.010 201 C HN 0.682 nan 8.230 nan 0.000 0.486 202 Q N -1.382 118.474 119.800 0.093 0.000 2.096 202 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 202 Q C 2.072 178.146 176.000 0.125 0.000 0.982 202 Q CA 2.258 58.125 55.803 0.107 0.000 0.850 202 Q CB -0.487 28.331 28.738 0.135 0.000 0.901 202 Q HN 0.868 nan 8.270 nan 0.000 0.422 203 Y N 0.154 120.470 120.300 0.028 0.000 2.114 203 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 203 Y C 2.039 177.948 175.900 0.014 0.000 1.143 203 Y CA 1.706 59.820 58.100 0.025 0.000 1.135 203 Y CB -0.312 38.159 38.460 0.017 0.000 0.980 203 Y HN -0.060 nan 8.280 nan 0.000 0.499 204 V N -0.560 119.420 119.914 0.111 0.000 2.343 204 V HA -0.319 3.800 4.120 -0.000 0.000 0.247 204 V C 2.246 178.313 176.094 -0.045 0.000 1.051 204 V CA 2.397 64.701 62.300 0.007 0.000 1.036 204 V CB -1.085 30.747 31.823 0.015 0.000 0.654 204 V HN 0.483 nan 8.190 nan 0.000 0.451 205 T N -0.520 114.027 114.554 -0.012 0.000 2.746 205 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 205 T C 1.817 176.504 174.700 -0.022 0.000 1.039 205 T CA 1.660 63.758 62.100 -0.003 0.000 1.142 205 T CB -0.203 68.684 68.868 0.030 0.000 0.866 205 T HN 0.586 nan 8.240 nan 0.000 0.444 206 E N 0.516 120.686 120.200 -0.049 0.000 2.077 206 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 206 E C 2.399 178.938 176.600 -0.102 0.000 0.989 206 E CA 0.779 57.141 56.400 -0.065 0.000 0.800 206 E CB 0.056 29.704 29.700 -0.086 0.000 0.746 206 E HN 0.185 nan 8.360 nan 0.000 0.452 207 K N 0.430 120.717 120.400 -0.190 0.000 2.057 207 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 207 K C 2.197 178.750 176.600 -0.078 0.000 1.050 207 K CA 0.663 56.848 56.287 -0.169 0.000 0.935 207 K CB -0.659 31.697 32.500 -0.241 0.000 0.715 207 K HN 0.060 nan 8.250 nan 0.000 0.439 208 V N 1.874 121.752 119.914 -0.059 0.000 2.307 208 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 208 V C 2.452 178.533 176.094 -0.021 0.000 1.045 208 V CA 1.413 63.693 62.300 -0.034 0.000 1.024 208 V CB -0.455 31.353 31.823 -0.025 0.000 0.651 208 V HN 0.170 nan 8.190 nan 0.000 0.449 209 L N 0.073 121.298 121.223 0.004 0.000 2.083 209 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 209 L C 2.709 179.652 176.870 0.122 0.000 1.083 209 L CA 1.466 56.344 54.840 0.064 0.000 0.752 209 L CB -0.807 41.314 42.059 0.103 0.000 0.899 209 L HN 0.374 nan 8.230 nan 0.000 0.433 210 A N 0.091 122.950 122.820 0.067 0.000 1.933 210 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 210 A C 2.520 180.137 177.584 0.054 0.000 1.175 210 A CA 1.702 53.782 52.037 0.072 0.000 0.628 210 A CB -0.575 18.436 19.000 0.018 0.000 0.814 210 A HN 0.399 nan 8.150 nan 0.000 0.444 211 A N -0.726 122.099 122.820 0.010 0.000 1.929 211 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 211 A C 2.204 179.765 177.584 -0.038 0.000 1.176 211 A CA 1.500 53.532 52.037 -0.008 0.000 0.628 211 A CB -0.761 18.228 19.000 -0.018 0.000 0.816 211 A HN 0.325 nan 8.150 nan 0.000 0.444 212 V N -1.358 118.504 119.914 -0.086 0.000 2.261 212 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 212 V C 2.355 178.261 176.094 -0.314 0.000 1.047 212 V CA 2.041 64.205 62.300 -0.227 0.000 1.015 212 V CB -0.985 30.634 31.823 -0.340 0.000 0.642 212 V HN 0.670 nan 8.190 nan 0.000 0.446 213 Y N 0.213 120.496 120.300 -0.028 0.000 2.373 213 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 213 Y C 2.386 178.281 175.900 -0.008 0.000 1.129 213 Y CA 1.586 59.674 58.100 -0.021 0.000 1.226 213 Y CB -0.330 38.117 38.460 -0.021 0.000 1.000 213 Y HN 0.174 nan 8.280 nan 0.000 0.549 214 K N 0.800 121.253 120.400 0.087 0.000 2.097 214 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 214 K C 2.123 178.744 176.600 0.034 0.000 1.050 214 K CA 1.351 57.674 56.287 0.059 0.000 0.938 214 K CB -0.563 31.962 32.500 0.041 0.000 0.718 214 K HN 0.141 nan 8.250 nan 0.000 0.442 215 A N 0.752 123.577 122.820 0.008 0.000 1.930 215 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 215 A C 2.202 179.814 177.584 0.048 0.000 1.175 215 A CA 1.399 53.456 52.037 0.035 0.000 0.627 215 A CB -0.629 18.355 19.000 -0.026 0.000 0.815 215 A HN 0.311 nan 8.150 nan 0.000 0.443 216 L N -0.645 120.556 121.223 -0.037 0.000 2.083 216 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 216 L C 2.931 179.826 176.870 0.041 0.000 1.083 216 L CA 1.551 56.374 54.840 -0.028 0.000 0.752 216 L CB -0.515 41.502 42.059 -0.071 0.000 0.899 216 L HN 0.538 nan 8.230 nan 0.000 0.433 217 S N -0.109 115.623 115.700 0.053 0.000 2.356 217 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 217 S C 1.605 176.177 174.600 -0.047 0.000 1.032 217 S CA 1.615 59.842 58.200 0.045 0.000 1.005 217 S CB -0.184 63.052 63.200 0.060 0.000 0.867 217 S HN 0.388 nan 8.310 nan 0.000 0.449 218 D N 0.500 120.862 120.400 -0.063 0.000 2.182 218 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 218 D C 1.343 177.351 176.300 -0.486 0.000 0.986 218 D CA 1.084 54.961 54.000 -0.205 0.000 0.847 218 D CB -0.471 40.257 40.800 -0.121 0.000 0.942 218 D HN 0.615 nan 8.370 nan 0.000 0.467 219 H N -0.051 118.831 119.070 -0.313 0.000 2.524 219 H HA 0.034 4.590 4.556 -0.000 0.000 0.280 219 H C -0.023 175.171 175.328 -0.222 0.000 1.018 219 H CA 0.186 56.057 56.048 -0.295 0.000 1.165 219 H CB 0.099 29.779 29.762 -0.136 0.000 1.411 219 H HN 0.290 nan 8.280 nan 0.000 0.569 220 H N -0.632 118.497 119.070 0.098 0.000 2.770 220 H HA -0.150 4.406 4.556 -0.001 0.000 0.309 220 H C 0.129 175.514 175.328 0.095 0.000 1.206 220 H CA 0.303 56.400 56.048 0.082 0.000 1.147 220 H CB -2.106 27.693 29.762 0.062 0.000 1.422 220 H HN 0.271 nan 8.280 nan 0.000 0.420 221 I N 0.771 121.434 120.570 0.155 0.000 2.474 221 I HA -0.023 4.147 4.170 -0.000 0.000 0.287 221 I C 1.103 177.330 176.117 0.184 0.000 1.048 221 I CA -0.558 60.819 61.300 0.128 0.000 1.383 221 I CB 0.027 38.053 38.000 0.045 0.000 1.412 221 I HN 0.139 nan 8.210 nan 0.000 0.531 222 Y N 6.648 126.973 120.300 0.042 0.000 2.613 222 Y HA 0.208 4.757 4.550 -0.001 0.000 0.354 222 Y C 0.883 176.808 175.900 0.041 0.000 1.063 222 Y CA -0.208 57.917 58.100 0.043 0.000 1.384 222 Y CB 0.415 38.894 38.460 0.031 0.000 1.199 222 Y HN 0.507 nan 8.280 nan 0.000 0.517 223 L N 3.207 124.351 121.223 -0.131 0.000 2.079 223 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 223 L C 1.627 178.304 176.870 -0.323 0.000 1.081 223 L CA 1.512 56.264 54.840 -0.147 0.000 0.752 223 L CB -0.177 41.863 42.059 -0.031 0.000 0.896 223 L HN 0.509 nan 8.230 nan 0.000 0.433 224 E N 0.195 120.006 120.200 -0.648 0.000 2.265 224 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 224 E C 1.704 178.022 176.600 -0.471 0.000 0.996 224 E CA 0.992 57.059 56.400 -0.555 0.000 0.832 224 E CB -0.204 29.141 29.700 -0.591 0.000 0.756 224 E HN 0.428 nan 8.360 nan 0.000 0.491 225 G N 0.457 108.908 108.800 -0.581 0.000 3.609 225 G HA2 0.146 4.106 3.960 -0.000 0.000 0.280 225 G HA3 0.146 4.106 3.960 -0.000 0.000 0.280 225 G C -0.022 174.833 174.900 -0.075 0.000 1.155 225 G CA 0.260 45.286 45.100 -0.123 0.000 0.876 225 G HN 0.221 nan 8.290 nan 0.000 0.535 226 T N -2.412 112.066 114.554 -0.127 0.000 2.865 226 T HA 0.773 5.123 4.350 -0.000 0.000 0.294 226 T C -0.876 173.759 174.700 -0.109 0.000 1.119 226 T CA -0.835 61.213 62.100 -0.085 0.000 1.007 226 T CB 2.256 71.088 68.868 -0.060 0.000 1.225 226 T HN -0.045 nan 8.240 nan 0.000 0.515 227 L N 0.548 121.718 121.223 -0.088 0.000 2.376 227 L HA 0.723 5.063 4.340 -0.000 0.000 0.258 227 L C -1.470 175.345 176.870 -0.091 0.000 1.013 227 L CA -1.345 53.420 54.840 -0.125 0.000 0.822 227 L CB 2.281 44.244 42.059 -0.160 0.000 1.388 227 L HN 0.634 nan 8.230 nan 0.000 0.413 228 L N 2.315 123.451 121.223 -0.144 0.000 2.313 228 L HA 0.441 4.781 4.340 -0.000 0.000 0.283 228 L C -0.484 176.278 176.870 -0.180 0.000 1.013 228 L CA -0.099 54.662 54.840 -0.132 0.000 0.816 228 L CB 1.247 43.216 42.059 -0.150 0.000 1.236 228 L HN 0.522 nan 8.230 nan 0.000 0.419 229 K N 7.443 127.784 120.400 -0.099 0.000 2.499 229 K HA 0.525 4.845 4.320 -0.000 0.000 0.215 229 K C -2.745 173.839 176.600 -0.027 0.000 1.041 229 K CA -1.560 54.683 56.287 -0.072 0.000 1.031 229 K CB 0.878 33.382 32.500 0.007 0.000 1.479 229 K HN 0.413 nan 8.250 nan 0.000 0.518 230 P HA 0.180 nan 4.420 nan 0.000 0.285 230 P C -1.171 176.244 177.300 0.192 0.000 1.285 230 P CA -0.713 62.413 63.100 0.043 0.000 0.854 230 P CB 1.005 32.706 31.700 0.001 0.000 1.180 231 N N 0.798 119.602 118.700 0.173 0.000 2.483 231 N HA 0.180 4.920 4.740 -0.000 0.000 0.269 231 N C 0.180 175.836 175.510 0.242 0.000 1.209 231 N CA -0.294 52.868 53.050 0.187 0.000 0.969 231 N CB 0.444 38.990 38.487 0.098 0.000 1.173 231 N HN 0.391 nan 8.380 nan 0.000 0.475 232 M N 0.375 120.059 119.600 0.140 0.000 2.202 232 M HA 0.161 4.641 4.480 -0.000 0.000 0.316 232 M C -0.106 176.198 176.300 0.008 0.000 1.138 232 M CA -0.750 54.531 55.300 -0.032 0.000 1.151 232 M CB 1.018 33.482 32.600 -0.225 0.000 1.422 232 M HN 0.207 nan 8.290 nan 0.000 0.471 233 V N 1.617 121.524 119.914 -0.012 0.000 2.368 233 V HA 0.355 4.475 4.120 -0.000 0.000 0.266 233 V C 0.247 176.313 176.094 -0.046 0.000 1.045 233 V CA -0.197 62.104 62.300 0.002 0.000 0.899 233 V CB 0.194 32.034 31.823 0.029 0.000 1.006 233 V HN 1.001 nan 8.190 nan 0.000 0.470 234 T N 4.146 118.667 114.554 -0.054 0.000 2.864 234 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 234 T C -3.064 171.553 174.700 -0.139 0.000 1.166 234 T CA -2.018 60.014 62.100 -0.113 0.000 1.007 234 T CB 2.686 71.505 68.868 -0.081 0.000 1.219 234 T HN 0.374 nan 8.240 nan 0.000 0.506 235 P HA 0.368 nan 4.420 nan 0.000 0.276 235 P C 0.502 177.612 177.300 -0.317 0.000 1.261 235 P CA -0.104 62.852 63.100 -0.240 0.000 0.800 235 P CB 0.281 31.890 31.700 -0.151 0.000 1.066 236 G N -0.106 108.286 108.800 -0.679 0.000 2.636 236 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.246 236 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.246 236 G C 0.951 175.677 174.900 -0.290 0.000 1.216 236 G CA -0.141 44.523 45.100 -0.727 0.000 0.854 236 G HN 0.561 nan 8.290 nan 0.000 0.572 237 H N 1.215 120.214 119.070 -0.118 0.000 2.421 237 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 237 H C 2.500 177.794 175.328 -0.056 0.000 1.087 237 H CA 1.416 57.428 56.048 -0.060 0.000 1.330 237 H CB -0.096 29.650 29.762 -0.027 0.000 1.388 237 H HN 0.482 nan 8.280 nan 0.000 0.526 238 A N 0.099 122.945 122.820 0.043 0.000 2.307 238 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 238 A C 0.977 178.552 177.584 -0.014 0.000 1.228 238 A CA -0.256 51.790 52.037 0.016 0.000 0.857 238 A CB -0.481 18.530 19.000 0.017 0.000 0.897 238 A HN 0.366 nan 8.150 nan 0.000 0.495 239 C N 1.527 120.802 119.300 -0.042 0.000 2.632 239 C HA 0.359 4.819 4.460 -0.000 0.000 0.415 239 C C 2.172 177.168 174.990 0.009 0.000 1.332 239 C CA 0.656 59.659 59.018 -0.025 0.000 1.874 239 C CB -0.276 27.445 27.740 -0.031 0.000 2.596 239 C HN 0.651 nan 8.230 nan 0.000 0.590 240 T N 1.923 116.479 114.554 0.003 0.000 3.067 240 T HA -0.004 4.345 4.350 -0.000 0.000 0.261 240 T C 0.680 175.362 174.700 -0.030 0.000 1.110 240 T CA 0.481 62.575 62.100 -0.009 0.000 1.113 240 T CB -0.137 68.722 68.868 -0.016 0.000 0.917 240 T HN 0.861 nan 8.240 nan 0.000 0.499 241 Q N 1.590 121.370 119.800 -0.033 0.000 2.327 241 Q HA 0.227 4.567 4.340 -0.000 0.000 0.254 241 Q C -0.762 175.126 176.000 -0.187 0.000 0.952 241 Q CA -0.522 55.192 55.803 -0.148 0.000 0.884 241 Q CB 0.553 29.170 28.738 -0.201 0.000 1.224 241 Q HN 0.079 nan 8.270 nan 0.000 0.422 242 K N 3.159 123.382 120.400 -0.296 0.000 2.123 242 K HA 0.370 4.690 4.320 -0.000 0.000 0.259 242 K C -1.240 175.118 176.600 -0.405 0.000 0.960 242 K CA -0.371 55.795 56.287 -0.202 0.000 0.872 242 K CB 1.063 33.491 32.500 -0.120 0.000 1.079 242 K HN 0.510 nan 8.250 nan 0.000 0.440 243 Y N -0.929 119.335 120.300 -0.059 0.000 2.545 243 Y HA 0.231 4.781 4.550 -0.000 0.000 0.348 243 Y C 0.673 176.508 175.900 -0.108 0.000 1.002 243 Y CA -0.901 57.166 58.100 -0.055 0.000 1.039 243 Y CB 1.928 40.368 38.460 -0.033 0.000 1.271 243 Y HN 0.623 nan 8.280 nan 0.000 0.467 244 S N -1.109 114.641 115.700 0.083 0.000 2.652 244 S HA 0.219 4.689 4.470 -0.000 0.000 0.270 244 S C 0.252 174.821 174.600 -0.053 0.000 1.243 244 S CA -0.435 57.746 58.200 -0.031 0.000 0.999 244 S CB 0.655 63.882 63.200 0.044 0.000 0.973 244 S HN 0.800 nan 8.310 nan 0.000 0.544 245 H N 0.306 119.419 119.070 0.070 0.000 2.456 245 H HA 0.023 4.578 4.556 -0.000 0.000 0.296 245 H C 1.610 176.962 175.328 0.041 0.000 1.079 245 H CA 1.726 57.803 56.048 0.048 0.000 1.322 245 H CB -0.061 29.723 29.762 0.037 0.000 1.388 245 H HN 0.646 nan 8.280 nan 0.000 0.538 246 E N 0.659 120.949 120.200 0.149 0.000 2.106 246 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 246 E C 1.880 178.527 176.600 0.079 0.000 0.984 246 E CA 0.933 57.390 56.400 0.095 0.000 0.806 246 E CB 0.049 29.799 29.700 0.083 0.000 0.750 246 E HN 0.572 nan 8.360 nan 0.000 0.458 247 E N 0.045 120.324 120.200 0.131 0.000 2.107 247 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 247 E C 2.062 178.751 176.600 0.149 0.000 0.982 247 E CA 0.612 57.142 56.400 0.218 0.000 0.809 247 E CB -0.076 29.814 29.700 0.316 0.000 0.756 247 E HN 0.255 nan 8.360 nan 0.000 0.459 248 I N 1.181 121.796 120.570 0.074 0.000 2.226 248 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 248 I C 2.529 178.642 176.117 -0.007 0.000 1.100 248 I CA 0.909 62.214 61.300 0.008 0.000 1.374 248 I CB -0.254 37.743 38.000 -0.005 0.000 1.057 248 I HN 0.086 nan 8.210 nan 0.000 0.413 249 A N 0.246 123.067 122.820 0.002 0.000 1.898 249 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 249 A C 2.252 179.798 177.584 -0.063 0.000 1.181 249 A CA 1.774 53.796 52.037 -0.025 0.000 0.620 249 A CB -0.539 18.463 19.000 0.004 0.000 0.819 249 A HN 0.370 nan 8.150 nan 0.000 0.442 250 M N 0.308 119.828 119.600 -0.133 0.000 2.132 250 M HA 0.019 4.498 4.480 -0.000 0.000 0.263 250 M C 2.130 178.217 176.300 -0.354 0.000 1.065 250 M CA 1.693 56.780 55.300 -0.354 0.000 1.122 250 M CB -0.724 31.456 32.600 -0.701 0.000 1.365 250 M HN 0.357 nan 8.290 nan 0.000 0.411 251 A N -1.242 121.499 122.820 -0.132 0.000 1.898 251 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 251 A C 2.194 179.813 177.584 0.059 0.000 1.181 251 A CA 2.241 54.347 52.037 0.115 0.000 0.620 251 A CB -1.366 17.769 19.000 0.226 0.000 0.819 251 A HN 0.558 nan 8.150 nan 0.000 0.442 252 T N -0.272 114.294 114.554 0.021 0.000 2.643 252 T HA -0.128 4.222 4.350 -0.000 0.000 0.264 252 T C 1.883 176.641 174.700 0.097 0.000 1.045 252 T CA 1.752 63.879 62.100 0.045 0.000 1.155 252 T CB -0.509 68.335 68.868 -0.039 0.000 0.863 252 T HN 0.135 nan 8.240 nan 0.000 0.420 253 V N 1.569 121.531 119.914 0.080 0.000 2.490 253 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 253 V C 2.740 178.907 176.094 0.121 0.000 1.061 253 V CA 1.885 64.269 62.300 0.140 0.000 1.064 253 V CB -1.105 30.781 31.823 0.105 0.000 0.670 253 V HN 0.558 nan 8.190 nan 0.000 0.461 254 T N 0.339 114.919 114.554 0.044 0.000 2.777 254 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 254 T C 2.109 176.865 174.700 0.095 0.000 1.040 254 T CA 1.510 63.642 62.100 0.052 0.000 1.141 254 T CB -0.367 68.513 68.868 0.020 0.000 0.868 254 T HN 0.566 nan 8.240 nan 0.000 0.444 255 A N 1.329 124.206 122.820 0.095 0.000 1.877 255 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 255 A C 2.301 179.930 177.584 0.075 0.000 1.186 255 A CA 1.261 53.349 52.037 0.084 0.000 0.620 255 A CB -0.886 18.161 19.000 0.078 0.000 0.822 255 A HN 0.467 nan 8.150 nan 0.000 0.443 256 L N -1.285 119.985 121.223 0.079 0.000 2.046 256 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 256 L C 2.830 179.810 176.870 0.183 0.000 1.077 256 L CA 1.518 56.360 54.840 0.004 0.000 0.747 256 L CB -0.487 41.478 42.059 -0.156 0.000 0.896 256 L HN 0.335 nan 8.230 nan 0.000 0.432 257 R N -0.104 120.590 120.500 0.322 0.000 2.159 257 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 257 R C 2.206 178.607 176.300 0.169 0.000 1.131 257 R CA 1.147 57.434 56.100 0.313 0.000 0.982 257 R CB -0.159 30.249 30.300 0.180 0.000 0.868 257 R HN 0.356 nan 8.270 nan 0.000 0.453 258 R N -0.787 119.783 120.500 0.117 0.000 2.297 258 R HA 0.012 4.351 4.340 -0.000 0.000 0.197 258 R C 1.419 177.750 176.300 0.052 0.000 0.943 258 R CA 1.398 57.543 56.100 0.074 0.000 1.038 258 R CB 0.461 30.800 30.300 0.065 0.000 0.957 258 R HN 0.321 nan 8.270 nan 0.000 0.484 259 T N -4.665 109.918 114.554 0.047 0.000 3.048 259 T HA 0.164 4.514 4.350 -0.000 0.000 0.254 259 T C 0.464 175.103 174.700 -0.101 0.000 0.942 259 T CA -0.294 61.814 62.100 0.013 0.000 0.931 259 T CB 0.296 69.189 68.868 0.042 0.000 1.220 259 T HN -0.177 nan 8.240 nan 0.000 0.503 260 V N 4.475 124.304 119.914 -0.141 0.000 2.368 260 V HA 0.405 4.525 4.120 -0.000 0.000 0.266 260 V C -2.512 173.522 176.094 -0.102 0.000 1.045 260 V CA -1.985 60.067 62.300 -0.413 0.000 0.899 260 V CB 0.624 32.106 31.823 -0.568 0.000 1.006 260 V HN 0.247 nan 8.190 nan 0.000 0.470 261 P HA 0.142 nan 4.420 nan 0.000 0.266 261 P C -2.028 175.348 177.300 0.127 0.000 1.195 261 P CA -1.061 61.992 63.100 -0.079 0.000 0.768 261 P CB 0.204 31.808 31.700 -0.160 0.000 0.838 262 P HA -0.210 nan 4.420 nan 0.000 0.218 262 P C 1.136 178.463 177.300 0.046 0.000 1.146 262 P CA 1.619 64.707 63.100 -0.020 0.000 0.813 262 P CB -0.277 31.347 31.700 -0.127 0.000 0.778 263 A N -0.751 122.082 122.820 0.021 0.000 2.070 263 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 263 A C 1.081 178.657 177.584 -0.012 0.000 1.159 263 A CA 0.704 52.738 52.037 -0.005 0.000 0.656 263 A CB -1.314 17.670 19.000 -0.026 0.000 0.800 263 A HN 0.050 nan 8.150 nan 0.000 0.453 264 V N 1.295 121.232 119.914 0.037 0.000 2.493 264 V HA -0.015 4.105 4.120 -0.000 0.000 0.292 264 V C 1.670 177.771 176.094 0.012 0.000 1.016 264 V CA 0.895 63.189 62.300 -0.010 0.000 1.097 264 V CB 0.537 32.306 31.823 -0.091 0.000 0.947 264 V HN 0.566 nan 8.190 nan 0.000 0.479 265 T N 3.747 118.224 114.554 -0.128 0.000 2.788 265 T HA 0.078 4.427 4.350 -0.000 0.000 0.268 265 T C 0.753 175.345 174.700 -0.181 0.000 1.044 265 T CA 1.456 63.407 62.100 -0.248 0.000 1.139 265 T CB -0.028 68.552 68.868 -0.481 0.000 0.867 265 T HN 0.968 nan 8.240 nan 0.000 0.454 266 G N -0.571 108.127 108.800 -0.170 0.000 2.632 266 G HA2 0.507 4.467 3.960 -0.000 0.000 0.292 266 G HA3 0.507 4.467 3.960 -0.000 0.000 0.292 266 G C -2.038 172.703 174.900 -0.264 0.000 1.465 266 G CA -0.665 44.334 45.100 -0.169 0.000 0.824 266 G HN 0.071 nan 8.290 nan 0.000 0.509 267 V N 1.275 120.994 119.914 -0.323 0.000 2.378 267 V HA 0.599 4.718 4.120 -0.000 0.000 0.288 267 V C 0.199 175.990 176.094 -0.504 0.000 1.016 267 V CA -0.426 61.567 62.300 -0.512 0.000 0.840 267 V CB 1.427 32.793 31.823 -0.762 0.000 0.994 267 V HN 1.054 nan 8.190 nan 0.000 0.431 268 T N 1.938 116.243 114.554 -0.415 0.000 2.947 268 T HA 0.557 4.907 4.350 -0.000 0.000 0.337 268 T C -0.437 174.151 174.700 -0.187 0.000 1.139 268 T CA -0.405 61.522 62.100 -0.289 0.000 0.992 268 T CB -0.274 68.458 68.868 -0.227 0.000 1.043 268 T HN 0.134 nan 8.240 nan 0.000 0.498 269 F N 3.746 123.701 119.950 0.008 0.000 2.578 269 F HA 0.284 4.811 4.527 -0.000 0.000 0.376 269 F C 0.910 176.852 175.800 0.237 0.000 1.085 269 F CA -1.232 56.837 58.000 0.114 0.000 1.260 269 F CB 0.102 39.206 39.000 0.173 0.000 1.095 269 F HN 0.561 nan 8.300 nan 0.000 0.573 270 L N 1.027 122.487 121.223 0.396 0.000 2.417 270 L HA 0.381 4.721 4.340 -0.000 0.000 0.268 270 L C 1.008 178.090 176.870 0.353 0.000 1.158 270 L CA -0.071 54.972 54.840 0.338 0.000 0.819 270 L CB 0.475 42.655 42.059 0.202 0.000 1.112 270 L HN 0.611 nan 8.230 nan 0.000 0.458 271 S N 0.676 116.539 115.700 0.270 0.000 2.428 271 S HA 0.074 4.544 4.470 -0.000 0.000 0.230 271 S C 1.474 176.065 174.600 -0.016 0.000 1.014 271 S CA 0.237 58.391 58.200 -0.077 0.000 0.957 271 S CB -1.130 61.898 63.200 -0.286 0.000 0.784 271 S HN 1.685 nan 8.310 nan 0.000 0.499 272 G N 1.449 110.284 108.800 0.058 0.000 2.390 272 G HA2 0.067 4.027 3.960 -0.000 0.000 0.299 272 G HA3 0.067 4.027 3.960 -0.000 0.000 0.299 272 G C 1.044 175.983 174.900 0.065 0.000 1.002 272 G CA 0.481 45.619 45.100 0.064 0.000 0.979 272 G HN 1.774 nan 8.290 nan 0.000 0.513 273 G N -1.987 106.832 108.800 0.032 0.000 2.184 273 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 273 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 273 G C 0.532 175.433 174.900 0.002 0.000 0.975 273 G CA 1.124 46.239 45.100 0.026 0.000 0.642 273 G HN 1.101 nan 8.290 nan 0.000 0.536 274 Q N 0.775 120.563 119.800 -0.020 0.000 2.492 274 Q HA 0.477 4.817 4.340 -0.000 0.000 0.238 274 Q C 1.237 177.191 176.000 -0.077 0.000 1.045 274 Q CA 0.373 56.154 55.803 -0.036 0.000 0.934 274 Q CB 0.642 29.339 28.738 -0.068 0.000 1.276 274 Q HN 0.699 nan 8.270 nan 0.000 0.521 275 S N 0.071 115.739 115.700 -0.054 0.000 2.608 275 S HA 0.033 4.503 4.470 -0.000 0.000 0.261 275 S C 0.691 175.241 174.600 -0.083 0.000 1.314 275 S CA -0.519 57.651 58.200 -0.051 0.000 0.992 275 S CB 0.827 64.014 63.200 -0.021 0.000 0.935 275 S HN 0.651 nan 8.310 nan 0.000 0.564 276 E N 0.670 120.833 120.200 -0.063 0.000 2.038 276 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 276 E C 2.017 178.572 176.600 -0.075 0.000 1.000 276 E CA 1.453 57.807 56.400 -0.077 0.000 0.803 276 E CB -0.120 29.560 29.700 -0.033 0.000 0.750 276 E HN 0.644 nan 8.360 nan 0.000 0.448 277 E N 0.646 120.832 120.200 -0.023 0.000 2.051 277 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 277 E C 2.061 178.666 176.600 0.009 0.000 0.991 277 E CA 0.957 57.369 56.400 0.020 0.000 0.799 277 E CB -0.135 29.596 29.700 0.051 0.000 0.748 277 E HN 0.158 nan 8.360 nan 0.000 0.449 278 E N 1.071 121.274 120.200 0.005 0.000 2.070 278 E HA -0.167 4.182 4.350 -0.000 0.000 0.197 278 E C 1.892 178.484 176.600 -0.012 0.000 1.004 278 E CA 1.664 58.083 56.400 0.032 0.000 0.805 278 E CB -0.344 29.381 29.700 0.043 0.000 0.744 278 E HN 0.195 nan 8.360 nan 0.000 0.451 279 A N -0.244 122.515 122.820 -0.102 0.000 1.908 279 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 279 A C 2.430 180.003 177.584 -0.018 0.000 1.181 279 A CA 2.048 53.977 52.037 -0.180 0.000 0.627 279 A CB -0.695 17.940 19.000 -0.609 0.000 0.818 279 A HN 0.309 nan 8.150 nan 0.000 0.445 280 S N -0.183 115.485 115.700 -0.053 0.000 2.357 280 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 280 S C 1.806 176.416 174.600 0.017 0.000 1.031 280 S CA 1.347 59.487 58.200 -0.100 0.000 0.982 280 S CB -0.466 62.493 63.200 -0.402 0.000 0.853 280 S HN 0.550 nan 8.310 nan 0.000 0.458 281 I N 2.228 122.824 120.570 0.045 0.000 2.226 281 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 281 I C 2.143 178.224 176.117 -0.059 0.000 1.100 281 I CA 0.886 62.169 61.300 -0.029 0.000 1.374 281 I CB -0.465 37.351 38.000 -0.308 0.000 1.057 281 I HN 0.224 nan 8.210 nan 0.000 0.413 282 N N 0.829 119.528 118.700 -0.003 0.000 2.142 282 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 282 N C 1.834 177.348 175.510 0.006 0.000 1.023 282 N CA 1.124 54.200 53.050 0.043 0.000 0.852 282 N CB -0.422 38.090 38.487 0.043 0.000 0.998 282 N HN 0.205 nan 8.380 nan 0.000 0.424 283 L N 1.616 122.862 121.223 0.038 0.000 2.083 283 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 283 L C 1.802 178.721 176.870 0.081 0.000 1.083 283 L CA 1.636 56.518 54.840 0.070 0.000 0.752 283 L CB -1.003 41.160 42.059 0.174 0.000 0.899 283 L HN 0.109 nan 8.230 nan 0.000 0.433 284 N N -0.317 118.434 118.700 0.085 0.000 2.084 284 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 284 N C 1.835 177.387 175.510 0.069 0.000 1.030 284 N CA 1.685 54.794 53.050 0.099 0.000 0.849 284 N CB -0.272 38.305 38.487 0.150 0.000 1.012 284 N HN 0.467 nan 8.380 nan 0.000 0.423 285 A N 0.409 123.259 122.820 0.050 0.000 1.933 285 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 285 A C 2.301 179.910 177.584 0.041 0.000 1.175 285 A CA 1.059 53.125 52.037 0.048 0.000 0.628 285 A CB -0.768 18.275 19.000 0.073 0.000 0.814 285 A HN 0.422 nan 8.150 nan 0.000 0.444 286 I N 0.003 120.592 120.570 0.031 0.000 2.286 286 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 286 I C 1.984 178.152 176.117 0.085 0.000 1.115 286 I CA 1.134 62.456 61.300 0.036 0.000 1.392 286 I CB -0.328 37.661 38.000 -0.018 0.000 1.065 286 I HN 0.371 nan 8.210 nan 0.000 0.418 287 N N 0.671 119.428 118.700 0.094 0.000 2.457 287 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 287 N C 1.427 176.977 175.510 0.066 0.000 1.050 287 N CA 0.807 53.916 53.050 0.098 0.000 0.906 287 N CB 0.150 38.700 38.487 0.105 0.000 0.968 287 N HN 0.422 nan 8.380 nan 0.000 0.445 288 K N 0.118 120.549 120.400 0.053 0.000 2.379 288 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 288 K C 0.553 177.167 176.600 0.024 0.000 1.031 288 K CA -0.227 56.082 56.287 0.036 0.000 1.037 288 K CB 0.380 32.899 32.500 0.033 0.000 0.824 288 K HN 0.025 nan 8.250 nan 0.000 0.516 289 C N 2.629 121.944 119.300 0.025 0.000 2.538 289 C HA 0.031 4.491 4.460 -0.000 0.000 0.408 289 C C -1.028 173.961 174.990 -0.001 0.000 1.421 289 C CA -1.524 57.497 59.018 0.005 0.000 1.642 289 C CB 0.455 28.198 27.740 0.004 0.000 2.553 289 C HN 0.314 nan 8.230 nan 0.000 0.604 290 P HA -0.111 nan 4.420 nan 0.000 0.215 290 P C 0.336 177.619 177.300 -0.028 0.000 1.157 290 P CA 1.090 64.178 63.100 -0.021 0.000 0.874 290 P CB -0.142 31.542 31.700 -0.028 0.000 0.790 291 L N -1.081 120.121 121.223 -0.036 0.000 2.536 291 L HA -0.102 4.238 4.340 -0.000 0.000 0.294 291 L C 0.855 177.699 176.870 -0.043 0.000 1.257 291 L CA -0.428 54.388 54.840 -0.040 0.000 0.850 291 L CB -0.495 41.543 42.059 -0.035 0.000 1.105 291 L HN -0.043 nan 8.230 nan 0.000 0.517 292 L N 2.754 123.934 121.223 -0.072 0.000 2.360 292 L HA 0.184 4.524 4.340 -0.000 0.000 0.276 292 L C -0.387 176.364 176.870 -0.199 0.000 1.121 292 L CA 0.302 55.071 54.840 -0.117 0.000 0.845 292 L CB 0.485 42.468 42.059 -0.127 0.000 1.143 292 L HN 0.379 nan 8.230 nan 0.000 0.452 293 K N 6.794 127.053 120.400 -0.235 0.000 2.507 293 K HA 0.408 4.727 4.320 -0.000 0.000 0.253 293 K C -1.824 174.405 176.600 -0.619 0.000 0.969 293 K CA -1.192 54.831 56.287 -0.439 0.000 0.908 293 K CB 1.160 33.648 32.500 -0.022 0.000 1.127 293 K HN 0.390 nan 8.250 nan 0.000 0.437 294 P HA -0.061 nan 4.420 nan 0.000 0.247 294 P C -0.890 175.990 177.300 -0.699 0.000 1.225 294 P CA 0.340 62.918 63.100 -0.869 0.000 0.768 294 P CB 0.125 31.290 31.700 -0.892 0.000 1.020 295 W N -1.001 120.259 121.300 -0.067 0.000 3.083 295 W HA 0.665 5.325 4.660 -0.000 0.000 0.333 295 W C -0.728 175.741 176.519 -0.083 0.000 1.217 295 W CA -1.729 55.560 57.345 -0.093 0.000 1.170 295 W CB 0.932 30.316 29.460 -0.126 0.000 1.437 295 W HN -0.234 nan 8.180 nan 0.000 0.557 296 A N 2.228 125.155 122.820 0.178 0.000 2.462 296 A HA 0.516 4.836 4.320 -0.000 0.000 0.243 296 A C -0.593 177.038 177.584 0.078 0.000 1.076 296 A CA 0.008 52.093 52.037 0.079 0.000 0.773 296 A CB 0.254 19.241 19.000 -0.022 0.000 1.010 296 A HN 0.628 nan 8.150 nan 0.000 0.493 297 L N 3.150 124.436 121.223 0.104 0.000 2.366 297 L HA 0.427 4.767 4.340 -0.000 0.000 0.266 297 L C 0.450 177.404 176.870 0.139 0.000 1.010 297 L CA -0.169 54.754 54.840 0.139 0.000 0.879 297 L CB 1.244 43.487 42.059 0.308 0.000 1.228 297 L HN 0.916 nan 8.230 nan 0.000 0.439 298 T N 1.688 116.259 114.554 0.029 0.000 2.573 298 T HA 0.686 5.036 4.350 -0.000 0.000 0.259 298 T C -1.116 173.596 174.700 0.020 0.000 0.886 298 T CA -0.334 61.770 62.100 0.006 0.000 1.110 298 T CB 1.151 69.875 68.868 -0.239 0.000 1.421 298 T HN 0.221 nan 8.240 nan 0.000 0.523 299 F N -0.063 119.738 119.950 -0.248 0.000 2.579 299 F HA 0.845 5.372 4.527 -0.000 0.000 0.324 299 F C -0.023 175.550 175.800 -0.378 0.000 1.058 299 F CA -1.156 56.517 58.000 -0.544 0.000 0.944 299 F CB 1.777 39.993 39.000 -1.307 0.000 1.245 299 F HN 0.367 nan 8.300 nan 0.000 0.477 300 S N 1.771 117.400 115.700 -0.117 0.000 2.440 300 S HA 0.401 4.871 4.470 -0.000 0.000 0.142 300 S C -1.826 172.971 174.600 0.329 0.000 1.578 300 S CA -0.418 57.819 58.200 0.060 0.000 1.260 300 S CB -0.627 62.602 63.200 0.047 0.000 1.407 300 S HN 0.511 nan 8.310 nan 0.000 0.392 301 Y N 0.962 121.440 120.300 0.297 0.000 2.320 301 Y HA 0.664 5.213 4.550 -0.000 0.000 0.324 301 Y C 1.297 177.281 175.900 0.140 0.000 1.190 301 Y CA -0.551 57.668 58.100 0.198 0.000 1.215 301 Y CB 1.024 39.580 38.460 0.160 0.000 1.221 301 Y HN 0.473 nan 8.280 nan 0.000 0.486 302 G N 1.840 110.792 108.800 0.253 0.000 2.606 302 G HA2 0.042 4.002 3.960 -0.000 0.000 0.213 302 G HA3 0.042 4.002 3.960 -0.000 0.000 0.213 302 G C 1.213 176.181 174.900 0.114 0.000 2.020 302 G CA -0.279 44.910 45.100 0.147 0.000 0.814 302 G HN 0.550 nan 8.290 nan 0.000 0.685 303 R N 0.599 121.140 120.500 0.068 0.000 2.193 303 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 303 R C 2.656 178.971 176.300 0.026 0.000 1.110 303 R CA 0.888 57.018 56.100 0.050 0.000 0.988 303 R CB -0.253 30.061 30.300 0.024 0.000 0.871 303 R HN 0.339 nan 8.270 nan 0.000 0.458 304 A N 0.312 123.116 122.820 -0.027 0.000 2.178 304 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 304 A C 1.799 179.397 177.584 0.023 0.000 1.157 304 A CA 1.033 53.003 52.037 -0.110 0.000 0.689 304 A CB -0.065 18.647 19.000 -0.480 0.000 0.787 304 A HN 0.241 nan 8.150 nan 0.000 0.465 305 L N -2.670 118.627 121.223 0.124 0.000 2.717 305 L HA 0.093 4.432 4.340 -0.000 0.000 0.239 305 L C 2.138 179.136 176.870 0.213 0.000 1.086 305 L CA 0.325 55.282 54.840 0.195 0.000 0.897 305 L CB 0.163 42.398 42.059 0.293 0.000 1.214 305 L HN 0.359 nan 8.230 nan 0.000 0.508 306 Q N -0.502 119.384 119.800 0.144 0.000 2.350 306 Q HA 0.194 4.534 4.340 -0.000 0.000 0.225 306 Q C 2.152 178.245 176.000 0.155 0.000 0.878 306 Q CA 0.553 56.444 55.803 0.146 0.000 0.935 306 Q CB 0.534 29.366 28.738 0.156 0.000 1.099 306 Q HN 0.406 nan 8.270 nan 0.000 0.527 307 A N 1.381 124.265 122.820 0.106 0.000 1.859 307 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 307 A C 2.228 179.868 177.584 0.092 0.000 1.242 307 A CA 2.353 54.437 52.037 0.079 0.000 0.661 307 A CB -1.009 18.016 19.000 0.043 0.000 0.842 307 A HN 0.289 nan 8.150 nan 0.000 0.455 308 S N -0.399 115.354 115.700 0.090 0.000 2.399 308 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 308 S C 2.219 176.898 174.600 0.133 0.000 1.022 308 S CA 1.205 59.461 58.200 0.093 0.000 0.983 308 S CB -0.517 62.729 63.200 0.077 0.000 0.803 308 S HN 0.846 nan 8.310 nan 0.000 0.480 309 A N 1.500 124.422 122.820 0.170 0.000 1.873 309 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 309 A C 2.118 179.876 177.584 0.290 0.000 1.186 309 A CA 1.384 53.552 52.037 0.218 0.000 0.616 309 A CB -0.796 18.334 19.000 0.216 0.000 0.823 309 A HN 0.428 nan 8.150 nan 0.000 0.442 310 L N -0.033 121.362 121.223 0.286 0.000 2.042 310 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 310 L C 2.311 179.307 176.870 0.210 0.000 1.076 310 L CA 2.768 57.765 54.840 0.261 0.000 0.749 310 L CB -0.464 41.649 42.059 0.090 0.000 0.893 310 L HN 0.461 nan 8.230 nan 0.000 0.432 311 K N -0.830 119.650 120.400 0.133 0.000 2.057 311 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 311 K C 2.005 178.661 176.600 0.094 0.000 1.050 311 K CA 1.190 57.523 56.287 0.075 0.000 0.935 311 K CB -0.255 32.276 32.500 0.052 0.000 0.715 311 K HN 0.440 nan 8.250 nan 0.000 0.439 312 A N 0.279 123.186 122.820 0.145 0.000 1.969 312 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 312 A C 1.858 179.570 177.584 0.215 0.000 1.169 312 A CA 1.288 53.415 52.037 0.150 0.000 0.635 312 A CB -0.871 18.221 19.000 0.154 0.000 0.810 312 A HN 0.724 nan 8.150 nan 0.000 0.445 313 W N 0.373 121.720 121.300 0.078 0.000 2.407 313 W HA 0.140 4.800 4.660 -0.000 0.000 0.305 313 W C 1.602 178.157 176.519 0.060 0.000 1.196 313 W CA 1.586 58.993 57.345 0.104 0.000 1.311 313 W CB -0.688 28.866 29.460 0.157 0.000 1.135 313 W HN 0.621 nan 8.180 nan 0.000 0.514 314 G N 0.214 108.900 108.800 -0.190 0.000 2.280 314 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.282 314 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.282 314 G C 1.331 175.752 174.900 -0.798 0.000 1.000 314 G CA 1.351 46.208 45.100 -0.406 0.000 0.751 314 G HN 1.587 nan 8.290 nan 0.000 0.515 315 G N -1.751 105.957 108.800 -1.820 0.000 2.179 315 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 315 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 315 G C 0.386 174.813 174.900 -0.789 0.000 0.977 315 G CA 0.846 44.923 45.100 -1.706 0.000 0.641 315 G HN 0.939 nan 8.290 nan 0.000 0.533 316 K N 0.943 121.019 120.400 -0.539 0.000 2.267 316 K HA 0.355 4.674 4.320 -0.000 0.000 0.282 316 K C 1.230 177.939 176.600 0.182 0.000 1.078 316 K CA -0.436 55.781 56.287 -0.117 0.000 0.903 316 K CB 1.324 33.788 32.500 -0.061 0.000 1.111 316 K HN 0.329 nan 8.250 nan 0.000 0.475 317 K N 1.715 122.194 120.400 0.131 0.000 2.280 317 K HA -0.182 4.138 4.320 -0.000 0.000 0.202 317 K C 0.875 177.643 176.600 0.280 0.000 1.047 317 K CA 1.449 57.881 56.287 0.241 0.000 0.942 317 K CB 0.209 32.693 32.500 -0.028 0.000 0.739 317 K HN 0.459 nan 8.250 nan 0.000 0.457 318 E N 0.571 120.872 120.200 0.168 0.000 2.274 318 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 318 E C 0.807 177.504 176.600 0.162 0.000 0.996 318 E CA 0.874 57.356 56.400 0.137 0.000 0.840 318 E CB -0.127 29.620 29.700 0.078 0.000 0.772 318 E HN 0.381 nan 8.360 nan 0.000 0.491 319 N N 0.326 119.155 118.700 0.215 0.000 2.398 319 N HA 0.045 4.785 4.740 -0.000 0.000 0.188 319 N C 1.254 176.929 175.510 0.275 0.000 1.122 319 N CA -0.245 52.938 53.050 0.222 0.000 0.866 319 N CB 0.133 38.750 38.487 0.218 0.000 0.970 319 N HN 0.027 nan 8.380 nan 0.000 0.462 320 L N 1.989 123.399 121.223 0.311 0.000 1.991 320 L HA -0.313 4.026 4.340 -0.000 0.000 0.221 320 L C 2.233 179.185 176.870 0.137 0.000 1.079 320 L CA 1.958 56.941 54.840 0.238 0.000 0.778 320 L CB -0.450 41.743 42.059 0.223 0.000 0.893 320 L HN -0.037 nan 8.230 nan 0.000 0.437 321 K N -0.246 120.225 120.400 0.120 0.000 2.057 321 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 321 K C 1.960 178.614 176.600 0.090 0.000 1.049 321 K CA 1.739 58.077 56.287 0.086 0.000 0.931 321 K CB -0.711 31.833 32.500 0.074 0.000 0.714 321 K HN 0.509 nan 8.250 nan 0.000 0.440 322 A N 0.470 123.355 122.820 0.108 0.000 1.898 322 A HA -0.009 4.310 4.320 -0.000 0.000 0.216 322 A C 2.386 180.044 177.584 0.123 0.000 1.181 322 A CA 1.979 54.078 52.037 0.104 0.000 0.620 322 A CB -1.107 17.956 19.000 0.106 0.000 0.819 322 A HN 0.424 nan 8.150 nan 0.000 0.442 323 A N -0.528 122.391 122.820 0.165 0.000 1.877 323 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 323 A C 2.128 179.800 177.584 0.147 0.000 1.186 323 A CA 1.702 53.853 52.037 0.190 0.000 0.620 323 A CB -0.682 18.480 19.000 0.270 0.000 0.822 323 A HN 0.649 nan 8.150 nan 0.000 0.443 324 Q N -1.159 118.706 119.800 0.108 0.000 2.124 324 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 324 Q C 2.051 178.120 176.000 0.115 0.000 0.977 324 Q CA 1.512 57.382 55.803 0.112 0.000 0.850 324 Q CB -0.171 28.604 28.738 0.062 0.000 0.901 324 Q HN 0.714 nan 8.270 nan 0.000 0.429 325 E N 1.027 121.276 120.200 0.083 0.000 2.118 325 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 325 E C 1.728 178.359 176.600 0.051 0.000 0.992 325 E CA 1.164 57.595 56.400 0.052 0.000 0.804 325 E CB 0.107 29.837 29.700 0.050 0.000 0.741 325 E HN 0.232 nan 8.360 nan 0.000 0.458 326 E N -0.552 119.701 120.200 0.088 0.000 2.047 326 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 326 E C 1.988 178.649 176.600 0.102 0.000 0.987 326 E CA 1.051 57.504 56.400 0.088 0.000 0.799 326 E CB -0.688 29.080 29.700 0.113 0.000 0.752 326 E HN 0.427 nan 8.360 nan 0.000 0.449 327 Y N 1.972 122.280 120.300 0.013 0.000 2.145 327 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 327 Y C 2.243 178.132 175.900 -0.019 0.000 1.145 327 Y CA 1.058 59.153 58.100 -0.007 0.000 1.148 327 Y CB -0.595 37.846 38.460 -0.030 0.000 0.981 327 Y HN -0.201 nan 8.280 nan 0.000 0.507 328 V N 1.065 120.811 119.914 -0.281 0.000 2.332 328 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 328 V C 2.385 178.336 176.094 -0.238 0.000 1.055 328 V CA 2.435 64.525 62.300 -0.350 0.000 1.038 328 V CB -0.672 31.059 31.823 -0.152 0.000 0.651 328 V HN 0.350 nan 8.190 nan 0.000 0.450 329 K N -0.515 119.810 120.400 -0.125 0.000 2.097 329 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 329 K C 2.394 178.923 176.600 -0.118 0.000 1.049 329 K CA 1.026 57.264 56.287 -0.082 0.000 0.933 329 K CB -0.153 32.333 32.500 -0.024 0.000 0.717 329 K HN 0.281 nan 8.250 nan 0.000 0.442 330 R N 0.169 120.588 120.500 -0.135 0.000 2.119 330 R HA 0.057 4.397 4.340 -0.000 0.000 0.222 330 R C 2.136 178.280 176.300 -0.261 0.000 1.088 330 R CA 1.068 57.070 56.100 -0.163 0.000 0.984 330 R CB -0.833 29.427 30.300 -0.066 0.000 0.884 330 R HN 0.185 nan 8.270 nan 0.000 0.447 331 A N 1.195 123.826 122.820 -0.315 0.000 1.902 331 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 331 A C 2.324 179.772 177.584 -0.228 0.000 1.181 331 A CA 1.081 52.932 52.037 -0.308 0.000 0.623 331 A CB -0.543 18.190 19.000 -0.446 0.000 0.818 331 A HN 0.180 nan 8.150 nan 0.000 0.443 332 L N -0.878 120.227 121.223 -0.196 0.000 2.056 332 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 332 L C 3.124 179.911 176.870 -0.139 0.000 1.078 332 L CA 1.009 55.777 54.840 -0.120 0.000 0.749 332 L CB -0.561 41.450 42.059 -0.080 0.000 0.901 332 L HN 0.435 nan 8.230 nan 0.000 0.433 333 A N 0.245 122.933 122.820 -0.219 0.000 1.883 333 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 333 A C 2.041 179.288 177.584 -0.562 0.000 1.186 333 A CA 1.928 53.709 52.037 -0.426 0.000 0.624 333 A CB -0.574 18.087 19.000 -0.565 0.000 0.822 333 A HN 0.454 nan 8.150 nan 0.000 0.444 334 N N -0.319 118.067 118.700 -0.524 0.000 2.396 334 N HA -0.084 4.655 4.740 -0.000 0.000 0.180 334 N C 1.919 177.268 175.510 -0.270 0.000 1.028 334 N CA 1.208 53.893 53.050 -0.608 0.000 0.893 334 N CB -0.177 37.548 38.487 -1.268 0.000 0.967 334 N HN 0.501 nan 8.380 nan 0.000 0.440 335 S N 0.907 116.541 115.700 -0.110 0.000 2.368 335 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 335 S C 1.992 176.633 174.600 0.068 0.000 1.029 335 S CA 0.534 58.796 58.200 0.104 0.000 0.988 335 S CB -0.045 63.192 63.200 0.062 0.000 0.838 335 S HN 0.195 nan 8.310 nan 0.000 0.462 336 L N 0.981 122.217 121.223 0.022 0.000 2.109 336 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 336 L C 2.962 179.890 176.870 0.097 0.000 1.086 336 L CA 1.018 55.903 54.840 0.076 0.000 0.760 336 L CB -0.690 41.452 42.059 0.139 0.000 0.910 336 L HN 0.394 nan 8.230 nan 0.000 0.437 337 A N 0.230 123.073 122.820 0.039 0.000 1.883 337 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 337 A C 2.307 179.954 177.584 0.106 0.000 1.186 337 A CA 1.785 53.863 52.037 0.068 0.000 0.624 337 A CB -1.255 17.707 19.000 -0.062 0.000 0.822 337 A HN 0.709 nan 8.150 nan 0.000 0.444 338 C N -1.394 117.986 119.300 0.135 0.000 2.525 338 C HA 0.249 4.709 4.460 -0.000 0.000 0.279 338 C C 1.428 176.485 174.990 0.110 0.000 1.437 338 C CA 0.483 59.597 59.018 0.159 0.000 1.704 338 C CB -1.790 26.077 27.740 0.211 0.000 1.672 338 C HN 0.615 nan 8.230 nan 0.000 0.582 339 Q N -0.040 119.817 119.800 0.095 0.000 2.140 339 Q HA 0.264 4.604 4.340 -0.000 0.000 0.227 339 Q C 1.284 177.326 176.000 0.070 0.000 0.798 339 Q CA 0.372 56.219 55.803 0.072 0.000 0.987 339 Q CB 0.929 29.703 28.738 0.061 0.000 1.161 339 Q HN 0.706 nan 8.270 nan 0.000 0.480 340 G N 2.421 111.271 108.800 0.084 0.000 2.273 340 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 340 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 340 G C 0.277 175.218 174.900 0.068 0.000 1.047 340 G CA 0.625 45.771 45.100 0.076 0.000 0.869 340 G HN 0.259 nan 8.290 nan 0.000 0.502 341 K N -0.992 119.461 120.400 0.089 0.000 2.619 341 K HA 0.210 4.530 4.320 -0.000 0.000 0.201 341 K C -0.256 176.410 176.600 0.110 0.000 1.090 341 K CA -0.585 55.746 56.287 0.074 0.000 1.063 341 K CB 0.936 33.471 32.500 0.059 0.000 0.810 341 K HN 0.356 nan 8.250 nan 0.000 0.506 342 Y N 2.088 122.383 120.300 -0.008 0.000 2.330 342 Y HA 0.283 4.833 4.550 -0.000 0.000 0.336 342 Y C -0.356 175.527 175.900 -0.028 0.000 1.036 342 Y CA -0.522 57.566 58.100 -0.020 0.000 1.125 342 Y CB 1.285 39.730 38.460 -0.026 0.000 1.194 342 Y HN 0.022 nan 8.280 nan 0.000 0.469 343 T N 4.726 118.801 114.554 -0.799 0.000 2.949 343 T HA 0.358 4.708 4.350 -0.000 0.000 0.300 343 T C -2.282 171.917 174.700 -0.834 0.000 0.988 343 T CA -1.915 59.786 62.100 -0.665 0.000 0.993 343 T CB 1.721 70.413 68.868 -0.293 0.000 0.984 343 T HN 0.425 nan 8.240 nan 0.000 0.442 344 P HA -0.029 nan 4.420 nan 0.000 0.217 344 P C 0.453 177.631 177.300 -0.204 0.000 1.148 344 P CA 0.917 63.784 63.100 -0.388 0.000 0.834 344 P CB 0.287 31.877 31.700 -0.184 0.000 0.783 360 N N 3.728 122.409 118.700 -0.032 0.000 2.299 360 N HA -0.008 4.732 4.740 -0.000 0.000 0.187 360 N C 0.724 176.283 175.510 0.083 0.000 1.099 360 N CA 0.140 53.187 53.050 -0.005 0.000 0.867 360 N CB -0.399 37.975 38.487 -0.188 0.000 0.974 360 N HN 0.702 nan 8.380 nan 0.000 0.477 361 H N 0.789 119.964 119.070 0.175 0.000 2.545 361 H HA 0.168 4.724 4.556 -0.000 0.000 0.282 361 H C 1.379 176.793 175.328 0.142 0.000 1.020 361 H CA 0.923 57.053 56.048 0.137 0.000 1.243 361 H CB 0.158 29.972 29.762 0.086 0.000 1.377 361 H HN 0.422 nan 8.280 nan 0.000 0.581 362 A N 0.129 123.103 122.820 0.258 0.000 2.238 362 A HA 0.082 4.402 4.320 -0.000 0.000 0.208 362 A C -0.013 177.511 177.584 -0.100 0.000 1.177 362 A CA 0.133 52.211 52.037 0.069 0.000 0.804 362 A CB -0.252 18.742 19.000 -0.010 0.000 0.823 362 A HN 0.121 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.343 120.300 0.072 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 363 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758