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 2quu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAMWRCV 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 KYTPXXXXXX 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.165 63.100 0.108 0.000 0.800 1 P CB 0.000 31.784 31.700 0.141 0.000 0.726 2 H N 0.631 119.718 119.070 0.029 0.000 2.469 2 H HA 0.633 5.190 4.556 0.001 0.000 0.342 2 H C -0.221 175.065 175.328 -0.070 0.000 1.115 2 H CA -0.288 55.740 56.048 -0.033 0.000 1.204 2 H CB 1.936 31.680 29.762 -0.030 0.000 1.492 2 H HN -0.065 nan 8.280 nan 0.000 0.499 3 S N 1.791 117.427 115.700 -0.107 0.000 2.537 3 S HA 0.237 4.707 4.470 0.000 0.000 0.275 3 S C -0.768 173.616 174.600 -0.361 0.000 1.272 3 S CA -0.489 57.623 58.200 -0.147 0.000 1.050 3 S CB 0.038 63.170 63.200 -0.114 0.000 0.961 3 S HN 0.718 nan 8.310 nan 0.000 0.496 4 H N 2.925 121.932 119.070 -0.105 0.000 2.607 4 H HA 0.344 4.900 4.556 0.000 0.000 0.248 4 H C -2.421 172.837 175.328 -0.117 0.000 1.355 4 H CA -1.203 54.790 56.048 -0.092 0.000 1.524 4 H CB 0.197 29.904 29.762 -0.091 0.000 1.563 4 H HN 0.528 nan 8.280 nan 0.000 0.509 5 P HA -0.144 nan 4.420 nan 0.000 0.252 5 P C 0.579 177.862 177.300 -0.030 0.000 1.126 5 P CA 0.392 63.467 63.100 -0.043 0.000 0.777 5 P CB 0.637 32.310 31.700 -0.046 0.000 0.711 6 A N 4.168 126.968 122.820 -0.034 0.000 1.970 6 A HA 0.066 4.386 4.320 0.000 0.000 0.216 6 A C 0.744 178.313 177.584 -0.025 0.000 1.170 6 A CA 1.029 53.059 52.037 -0.012 0.000 0.645 6 A CB -0.136 18.881 19.000 0.028 0.000 0.816 6 A HN 0.504 nan 8.150 nan 0.000 0.447 7 L N -0.510 120.678 121.223 -0.058 0.000 2.371 7 L HA 0.423 4.763 4.340 0.000 0.000 0.262 7 L C 0.261 177.066 176.870 -0.109 0.000 1.006 7 L CA -0.817 53.967 54.840 -0.093 0.000 0.818 7 L CB 2.324 44.287 42.059 -0.160 0.000 1.354 7 L HN 0.233 nan 8.230 nan 0.000 0.415 8 T N -2.537 111.959 114.554 -0.095 0.000 2.881 8 T HA 0.354 4.704 4.350 0.000 0.000 0.278 8 T C -2.113 172.519 174.700 -0.114 0.000 0.982 8 T CA -1.735 60.314 62.100 -0.085 0.000 0.989 8 T CB 1.539 70.373 68.868 -0.056 0.000 1.058 8 T HN 0.297 nan 8.240 nan 0.000 0.529 9 P HA -0.039 nan 4.420 nan 0.000 0.216 9 P C 1.226 178.479 177.300 -0.078 0.000 1.150 9 P CA 0.950 63.995 63.100 -0.091 0.000 0.837 9 P CB 0.055 31.721 31.700 -0.057 0.000 0.786 10 E N -0.478 119.688 120.200 -0.057 0.000 2.077 10 E HA -0.179 4.172 4.350 0.000 0.000 0.193 10 E C 2.133 178.709 176.600 -0.040 0.000 0.989 10 E CA 1.220 57.597 56.400 -0.038 0.000 0.800 10 E CB -0.829 28.855 29.700 -0.026 0.000 0.746 10 E HN 0.380 nan 8.360 nan 0.000 0.452 11 Q N 0.266 120.030 119.800 -0.059 0.000 2.119 11 Q HA -0.094 4.247 4.340 0.000 0.000 0.201 11 Q C 1.994 177.948 176.000 -0.078 0.000 0.972 11 Q CA 1.116 56.886 55.803 -0.054 0.000 0.847 11 Q CB -0.057 28.643 28.738 -0.062 0.000 0.903 11 Q HN 0.175 nan 8.270 nan 0.000 0.433 12 K N 0.841 121.131 120.400 -0.184 0.000 2.025 12 K HA -0.156 4.164 4.320 0.000 0.000 0.207 12 K C 2.077 178.683 176.600 0.009 0.000 1.049 12 K CA 1.042 57.136 56.287 -0.322 0.000 0.933 12 K CB -0.071 32.052 32.500 -0.628 0.000 0.714 12 K HN 0.023 nan 8.250 nan 0.000 0.438 13 K N 1.560 121.960 120.400 0.000 0.000 2.032 13 K HA -0.247 4.073 4.320 0.000 0.000 0.209 13 K C 2.128 178.769 176.600 0.069 0.000 1.048 13 K CA 1.788 58.104 56.287 0.049 0.000 0.927 13 K CB 0.006 32.514 32.500 0.013 0.000 0.712 13 K HN 0.148 nan 8.250 nan 0.000 0.441 14 E N 0.565 120.793 120.200 0.048 0.000 2.058 14 E HA -0.222 4.128 4.350 0.000 0.000 0.194 14 E C 2.098 178.752 176.600 0.091 0.000 0.997 14 E CA 1.412 57.846 56.400 0.056 0.000 0.801 14 E CB -0.104 29.619 29.700 0.038 0.000 0.746 14 E HN 0.331 nan 8.360 nan 0.000 0.450 15 L N 0.363 121.660 121.223 0.123 0.000 2.017 15 L HA -0.175 4.165 4.340 0.000 0.000 0.208 15 L C 2.862 179.841 176.870 0.181 0.000 1.073 15 L CA 1.304 56.241 54.840 0.162 0.000 0.745 15 L CB -0.591 41.607 42.059 0.232 0.000 0.894 15 L HN 0.184 nan 8.230 nan 0.000 0.432 16 S N -0.291 115.565 115.700 0.261 0.000 2.359 16 S HA -0.219 4.251 4.470 0.000 0.000 0.224 16 S C 1.672 176.429 174.600 0.261 0.000 1.035 16 S CA 1.743 60.097 58.200 0.258 0.000 1.018 16 S CB -0.258 63.110 63.200 0.280 0.000 0.876 16 S HN 0.396 nan 8.310 nan 0.000 0.448 17 D N 1.131 121.620 120.400 0.147 0.000 2.117 17 D HA -0.054 4.586 4.640 0.000 0.000 0.197 17 D C 1.903 178.262 176.300 0.099 0.000 0.987 17 D CA 1.171 55.228 54.000 0.095 0.000 0.829 17 D CB -0.418 40.410 40.800 0.047 0.000 0.961 17 D HN 0.467 nan 8.370 nan 0.000 0.460 18 I N 1.106 121.726 120.570 0.083 0.000 2.179 18 I HA -0.258 3.912 4.170 0.000 0.000 0.242 18 I C 2.502 178.618 176.117 -0.002 0.000 1.088 18 I CA 1.044 62.374 61.300 0.050 0.000 1.357 18 I CB -0.245 37.796 38.000 0.069 0.000 1.051 18 I HN -0.075 nan 8.210 nan 0.000 0.409 19 A N 0.277 123.096 122.820 -0.002 0.000 1.883 19 A HA -0.283 4.037 4.320 0.000 0.000 0.217 19 A C 2.065 179.557 177.584 -0.154 0.000 1.186 19 A CA 2.003 53.972 52.037 -0.113 0.000 0.624 19 A CB -1.110 17.813 19.000 -0.129 0.000 0.822 19 A HN 0.449 nan 8.150 nan 0.000 0.444 20 H N -0.677 118.350 119.070 -0.072 0.000 2.423 20 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 20 H C 2.330 177.612 175.328 -0.077 0.000 1.075 20 H CA 1.623 57.631 56.048 -0.067 0.000 1.342 20 H CB -0.017 29.721 29.762 -0.040 0.000 1.395 20 H HN 0.428 nan 8.280 nan 0.000 0.530 21 R N 0.046 120.570 120.500 0.039 0.000 2.092 21 R HA -0.068 4.272 4.340 0.000 0.000 0.231 21 R C 2.142 178.393 176.300 -0.081 0.000 1.119 21 R CA 1.359 57.452 56.100 -0.011 0.000 0.970 21 R CB -0.246 30.052 30.300 -0.003 0.000 0.864 21 R HN 0.349 nan 8.270 nan 0.000 0.440 22 I N 0.869 121.347 120.570 -0.152 0.000 2.226 22 I HA -0.183 3.987 4.170 0.000 0.000 0.245 22 I C 1.775 177.739 176.117 -0.255 0.000 1.100 22 I CA 1.170 62.315 61.300 -0.258 0.000 1.374 22 I CB -0.046 37.685 38.000 -0.449 0.000 1.057 22 I HN 0.038 nan 8.210 nan 0.000 0.413 23 V N -1.546 118.234 119.914 -0.223 0.000 3.043 23 V HA 0.555 4.675 4.120 0.000 0.000 0.357 23 V C 0.805 176.821 176.094 -0.129 0.000 1.372 23 V CA -0.771 61.402 62.300 -0.212 0.000 1.214 23 V CB -0.963 30.723 31.823 -0.228 0.000 1.224 23 V HN 0.150 nan 8.190 nan 0.000 0.507 24 A N 1.466 124.232 122.820 -0.090 0.000 2.507 24 A HA 0.495 4.815 4.320 0.000 0.000 0.235 24 A C -1.964 175.596 177.584 -0.040 0.000 1.070 24 A CA -0.799 51.216 52.037 -0.038 0.000 0.768 24 A CB -0.680 18.306 19.000 -0.022 0.000 1.011 24 A HN 0.503 nan 8.150 nan 0.000 0.502 25 P HA 0.110 nan 4.420 nan 0.000 0.259 25 P C 1.047 178.347 177.300 -0.001 0.000 1.163 25 P CA 2.286 65.384 63.100 -0.003 0.000 0.760 25 P CB 0.198 31.902 31.700 0.006 0.000 0.762 26 G N 2.184 110.992 108.800 0.012 0.000 2.179 26 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 26 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 26 G C 0.091 175.014 174.900 0.037 0.000 0.977 26 G CA -0.009 45.113 45.100 0.037 0.000 0.641 26 G HN 0.536 nan 8.290 nan 0.000 0.533 27 K N 0.203 120.581 120.400 -0.038 0.000 2.118 27 K HA 0.667 4.987 4.320 0.000 0.000 0.254 27 K C 0.542 176.919 176.600 -0.372 0.000 0.961 27 K CA -0.133 56.087 56.287 -0.112 0.000 0.876 27 K CB 1.945 34.377 32.500 -0.113 0.000 1.077 27 K HN 0.364 nan 8.250 nan 0.000 0.440 28 G N 0.906 109.314 108.800 -0.655 0.000 2.870 28 G HA2 0.631 4.591 3.960 0.000 0.000 0.299 28 G HA3 0.631 4.591 3.960 0.000 0.000 0.299 28 G C -1.303 173.091 174.900 -0.843 0.000 1.324 28 G CA -0.780 43.396 45.100 -1.540 0.000 0.808 28 G HN 0.443 nan 8.290 nan 0.000 0.535 29 I N 0.405 120.520 120.570 -0.757 0.000 2.465 29 I HA 0.358 4.528 4.170 0.000 0.000 0.291 29 I C -0.985 175.195 176.117 0.105 0.000 1.014 29 I CA -0.773 60.414 61.300 -0.189 0.000 1.093 29 I CB 2.154 40.072 38.000 -0.137 0.000 1.267 29 I HN 0.319 nan 8.210 nan 0.000 0.431 30 L N 6.802 128.125 121.223 0.166 0.000 2.265 30 L HA 0.661 5.002 4.340 0.000 0.000 0.288 30 L C -0.008 176.940 176.870 0.130 0.000 1.058 30 L CA 0.008 54.972 54.840 0.207 0.000 0.809 30 L CB 1.063 43.223 42.059 0.168 0.000 1.179 30 L HN 0.673 nan 8.230 nan 0.000 0.429 31 A N 5.016 127.922 122.820 0.144 0.000 2.444 31 A HA 0.728 5.048 4.320 0.000 0.000 0.332 31 A C 0.412 178.024 177.584 0.047 0.000 1.430 31 A CA 0.057 52.157 52.037 0.104 0.000 0.975 31 A CB 0.115 19.199 19.000 0.141 0.000 1.147 31 A HN 1.077 nan 8.150 nan 0.000 0.524 32 A N 2.871 125.683 122.820 -0.014 0.000 2.965 32 A HA 0.411 4.731 4.320 0.000 0.000 0.304 32 A C 0.366 177.934 177.584 -0.026 0.000 1.214 32 A CA 0.057 52.057 52.037 -0.063 0.000 0.977 32 A CB -0.188 18.695 19.000 -0.195 0.000 1.127 32 A HN 0.689 nan 8.150 nan 0.000 0.572 33 D N -0.475 119.939 120.400 0.024 0.000 2.460 33 D HA 0.117 4.757 4.640 0.000 0.000 0.229 33 D C -0.299 176.041 176.300 0.068 0.000 1.170 33 D CA -0.127 53.925 54.000 0.087 0.000 0.827 33 D CB -0.105 40.747 40.800 0.087 0.000 0.973 33 D HN 0.353 nan 8.370 nan 0.000 0.496 34 E N 0.633 120.815 120.200 -0.029 0.000 2.373 34 E HA 0.246 4.596 4.350 0.000 0.000 0.267 34 E C 0.607 176.927 176.600 -0.466 0.000 1.032 34 E CA -0.275 56.032 56.400 -0.155 0.000 0.889 34 E CB 0.833 30.485 29.700 -0.080 0.000 0.984 34 E HN 0.277 nan 8.360 nan 0.000 0.425 35 S N 1.108 116.382 115.700 -0.710 0.000 2.661 35 S HA 0.151 4.621 4.470 0.000 0.000 0.265 35 S C 1.032 175.326 174.600 -0.509 0.000 1.225 35 S CA -0.527 56.955 58.200 -1.197 0.000 0.986 35 S CB 1.085 63.745 63.200 -0.901 0.000 1.008 35 S HN 0.473 nan 8.310 nan 0.000 0.565 36 T N 1.027 115.369 114.554 -0.353 0.000 2.746 36 T HA 0.003 4.353 4.350 0.000 0.000 0.267 36 T C 1.987 176.624 174.700 -0.106 0.000 1.039 36 T CA 1.758 63.779 62.100 -0.132 0.000 1.142 36 T CB -1.147 67.696 68.868 -0.041 0.000 0.866 36 T HN 0.837 nan 8.240 nan 0.000 0.444 37 G N 1.121 109.851 108.800 -0.118 0.000 2.408 37 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 37 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 37 G C 1.856 176.705 174.900 -0.085 0.000 1.150 37 G CA 1.175 46.227 45.100 -0.081 0.000 0.776 37 G HN 0.625 nan 8.290 nan 0.000 0.542 38 S N -0.139 115.487 115.700 -0.123 0.000 2.489 38 S HA 0.085 4.555 4.470 0.000 0.000 0.228 38 S C 2.046 176.602 174.600 -0.073 0.000 0.995 38 S CA 0.716 58.858 58.200 -0.096 0.000 0.934 38 S CB 0.026 63.157 63.200 -0.116 0.000 0.771 38 S HN 0.160 nan 8.310 nan 0.000 0.522 39 I N 1.413 121.936 120.570 -0.078 0.000 3.783 39 I HA 0.423 4.593 4.170 0.000 0.000 0.310 39 I C 2.228 178.327 176.117 -0.029 0.000 1.274 39 I CA 0.065 61.341 61.300 -0.039 0.000 1.294 39 I CB -0.443 37.545 38.000 -0.019 0.000 1.051 39 I HN 0.268 nan 8.210 nan 0.000 0.435 40 A N 0.606 123.404 122.820 -0.037 0.000 1.873 40 A HA -0.323 3.997 4.320 0.000 0.000 0.218 40 A C 2.420 179.986 177.584 -0.031 0.000 1.193 40 A CA 2.286 54.306 52.037 -0.029 0.000 0.629 40 A CB -0.752 18.230 19.000 -0.031 0.000 0.826 40 A HN 0.438 nan 8.150 nan 0.000 0.447 41 K N -0.819 119.561 120.400 -0.032 0.000 2.032 41 K HA -0.177 4.143 4.320 0.000 0.000 0.209 41 K C 2.365 178.943 176.600 -0.036 0.000 1.048 41 K CA 1.669 57.937 56.287 -0.032 0.000 0.927 41 K CB -0.176 32.307 32.500 -0.028 0.000 0.712 41 K HN 0.432 nan 8.250 nan 0.000 0.441 42 R N 0.256 120.735 120.500 -0.035 0.000 2.081 42 R HA -0.068 4.272 4.340 0.000 0.000 0.235 42 R C 2.349 178.614 176.300 -0.059 0.000 1.131 42 R CA 1.416 57.492 56.100 -0.041 0.000 0.960 42 R CB -0.202 30.077 30.300 -0.034 0.000 0.856 42 R HN 0.224 nan 8.270 nan 0.000 0.436 43 L N -0.032 121.158 121.223 -0.055 0.000 2.093 43 L HA -0.166 4.174 4.340 0.000 0.000 0.208 43 L C 2.539 179.358 176.870 -0.086 0.000 1.085 43 L CA 0.977 55.774 54.840 -0.071 0.000 0.755 43 L CB -0.344 41.696 42.059 -0.032 0.000 0.904 43 L HN 0.167 nan 8.230 nan 0.000 0.435 44 Q N 0.560 120.323 119.800 -0.062 0.000 2.170 44 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 44 Q C 2.273 178.233 176.000 -0.066 0.000 0.976 44 Q CA 1.972 57.739 55.803 -0.060 0.000 0.858 44 Q CB -0.231 28.480 28.738 -0.044 0.000 0.907 44 Q HN 0.522 nan 8.270 nan 0.000 0.433 45 S N -0.306 115.356 115.700 -0.063 0.000 2.474 45 S HA -0.100 4.370 4.470 0.000 0.000 0.235 45 S C 1.449 176.004 174.600 -0.076 0.000 0.997 45 S CA 0.862 59.026 58.200 -0.059 0.000 0.949 45 S CB -0.588 62.583 63.200 -0.048 0.000 0.766 45 S HN 0.606 nan 8.310 nan 0.000 0.517 46 I N -2.871 117.635 120.570 -0.106 0.000 3.856 46 I HA 0.591 4.761 4.170 0.000 0.000 0.330 46 I C 0.858 176.872 176.117 -0.172 0.000 1.546 46 I CA -0.326 60.889 61.300 -0.143 0.000 1.132 46 I CB -0.316 37.571 38.000 -0.188 0.000 1.157 46 I HN 0.190 nan 8.210 nan 0.000 0.440 47 G N 2.099 110.821 108.800 -0.131 0.000 2.393 47 G HA2 -0.230 3.730 3.960 0.000 0.000 0.299 47 G HA3 -0.230 3.730 3.960 0.000 0.000 0.299 47 G C -0.081 174.724 174.900 -0.159 0.000 0.990 47 G CA 0.725 45.750 45.100 -0.125 0.000 1.118 47 G HN 0.525 nan 8.290 nan 0.000 0.513 48 T N -0.142 114.312 114.554 -0.167 0.000 2.840 48 T HA 0.430 4.780 4.350 0.000 0.000 0.287 48 T C 0.095 174.738 174.700 -0.095 0.000 0.991 48 T CA -0.548 61.442 62.100 -0.184 0.000 0.964 48 T CB 1.923 70.599 68.868 -0.320 0.000 0.954 48 T HN 0.490 nan 8.240 nan 0.000 0.438 49 E N 2.761 122.922 120.200 -0.065 0.000 2.465 49 E HA -0.048 4.303 4.350 0.000 0.000 0.260 49 E C 0.295 176.900 176.600 0.007 0.000 0.980 49 E CA -0.202 56.183 56.400 -0.026 0.000 0.927 49 E CB 0.378 30.067 29.700 -0.017 0.000 0.934 49 E HN 0.373 nan 8.360 nan 0.000 0.459 50 N N 3.885 122.593 118.700 0.013 0.000 2.971 50 N HA 0.000 4.740 4.740 0.000 0.000 0.294 50 N C -1.234 174.308 175.510 0.053 0.000 1.210 50 N CA 0.023 53.095 53.050 0.036 0.000 1.157 50 N CB -0.177 38.320 38.487 0.017 0.000 1.450 50 N HN 0.475 nan 8.380 nan 0.000 0.527 51 T N -2.151 112.448 114.554 0.076 0.000 2.945 51 T HA 0.263 4.613 4.350 0.000 0.000 0.286 51 T C 1.042 175.813 174.700 0.117 0.000 1.025 51 T CA -0.768 61.382 62.100 0.083 0.000 1.039 51 T CB 1.859 70.772 68.868 0.075 0.000 1.068 51 T HN 0.300 nan 8.240 nan 0.000 0.497 52 E N -0.046 120.222 120.200 0.113 0.000 2.153 52 E HA -0.212 4.139 4.350 0.000 0.000 0.194 52 E C 1.726 178.425 176.600 0.166 0.000 0.988 52 E CA 1.229 57.712 56.400 0.138 0.000 0.811 52 E CB 0.035 29.811 29.700 0.126 0.000 0.746 52 E HN 0.774 nan 8.360 nan 0.000 0.466 53 E N 1.039 121.331 120.200 0.153 0.000 2.047 53 E HA -0.170 4.180 4.350 0.000 0.000 0.191 53 E C 1.705 178.457 176.600 0.254 0.000 0.987 53 E CA 1.538 58.045 56.400 0.178 0.000 0.799 53 E CB -0.210 29.568 29.700 0.131 0.000 0.752 53 E HN 0.222 nan 8.360 nan 0.000 0.449 54 N N 0.346 119.200 118.700 0.256 0.000 2.188 54 N HA -0.098 4.642 4.740 0.000 0.000 0.184 54 N C 1.792 177.565 175.510 0.438 0.000 1.018 54 N CA 0.959 54.249 53.050 0.399 0.000 0.858 54 N CB -0.208 38.481 38.487 0.336 0.000 0.989 54 N HN 0.206 nan 8.380 nan 0.000 0.426 55 R N 0.729 121.411 120.500 0.304 0.000 2.075 55 R HA 0.011 4.351 4.340 0.000 0.000 0.232 55 R C 2.289 178.719 176.300 0.217 0.000 1.126 55 R CA 0.704 56.961 56.100 0.261 0.000 0.963 55 R CB -0.177 30.239 30.300 0.194 0.000 0.858 55 R HN 0.217 nan 8.270 nan 0.000 0.435 56 R N 0.262 120.910 120.500 0.247 0.000 2.073 56 R HA -0.166 4.174 4.340 0.000 0.000 0.234 56 R C 2.129 178.570 176.300 0.233 0.000 1.134 56 R CA 1.589 57.859 56.100 0.284 0.000 0.952 56 R CB -0.351 30.126 30.300 0.294 0.000 0.850 56 R HN 0.140 nan 8.270 nan 0.000 0.433 57 F N 0.441 120.463 119.950 0.120 0.000 2.126 57 F HA -0.273 4.254 4.527 0.000 0.000 0.299 57 F C 2.088 177.778 175.800 -0.183 0.000 1.096 57 F CA 1.683 59.707 58.000 0.040 0.000 1.255 57 F CB -0.561 38.519 39.000 0.132 0.000 0.997 57 F HN 0.115 nan 8.300 nan 0.000 0.479 58 Y N 1.035 121.115 120.300 -0.367 0.000 2.163 58 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 58 Y C 2.437 177.989 175.900 -0.580 0.000 1.136 58 Y CA 1.717 59.343 58.100 -0.789 0.000 1.147 58 Y CB -0.687 37.373 38.460 -0.665 0.000 0.987 58 Y HN -0.113 nan 8.280 nan 0.000 0.509 59 R N 0.540 120.683 120.500 -0.595 0.000 2.081 59 R HA -0.166 4.174 4.340 0.000 0.000 0.235 59 R C 2.450 178.255 176.300 -0.826 0.000 1.131 59 R CA 1.725 57.367 56.100 -0.764 0.000 0.960 59 R CB -0.921 29.012 30.300 -0.611 0.000 0.856 59 R HN 0.599 nan 8.270 nan 0.000 0.436 60 Q N 0.347 119.780 119.800 -0.612 0.000 2.096 60 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 60 Q C 2.006 177.719 176.000 -0.479 0.000 0.982 60 Q CA 1.674 57.246 55.803 -0.385 0.000 0.850 60 Q CB -0.225 28.482 28.738 -0.052 0.000 0.901 60 Q HN 0.433 nan 8.270 nan 0.000 0.422 61 L N 0.189 121.005 121.223 -0.679 0.000 2.042 61 L HA -0.218 4.122 4.340 0.000 0.000 0.210 61 L C 2.089 178.662 176.870 -0.496 0.000 1.076 61 L CA 1.306 55.770 54.840 -0.627 0.000 0.749 61 L CB -0.121 41.472 42.059 -0.776 0.000 0.893 61 L HN 0.333 nan 8.230 nan 0.000 0.432 62 L N -0.855 119.966 121.223 -0.670 0.000 2.095 62 L HA -0.162 4.178 4.340 0.000 0.000 0.204 62 L C 2.450 179.035 176.870 -0.476 0.000 1.080 62 L CA 0.819 55.228 54.840 -0.717 0.000 0.759 62 L CB -0.418 41.051 42.059 -0.984 0.000 0.914 62 L HN 0.274 nan 8.230 nan 0.000 0.439 63 L N -0.319 120.633 121.223 -0.451 0.000 2.201 63 L HA -0.113 4.227 4.340 0.000 0.000 0.212 63 L C 2.170 178.962 176.870 -0.131 0.000 1.105 63 L CA 1.511 56.182 54.840 -0.281 0.000 0.775 63 L CB -0.782 41.053 42.059 -0.373 0.000 0.913 63 L HN 0.432 nan 8.230 nan 0.000 0.440 64 T N -2.867 111.604 114.554 -0.138 0.000 3.206 64 T HA 0.444 4.794 4.350 0.000 0.000 0.253 64 T C 0.715 175.397 174.700 -0.031 0.000 1.042 64 T CA -0.087 61.976 62.100 -0.061 0.000 0.931 64 T CB -0.071 68.760 68.868 -0.061 0.000 1.029 64 T HN 0.166 nan 8.240 nan 0.000 0.564 65 A N 2.525 125.348 122.820 0.004 0.000 2.466 65 A HA 0.410 4.730 4.320 0.000 0.000 0.238 65 A C 0.536 178.146 177.584 0.042 0.000 1.074 65 A CA -0.327 51.749 52.037 0.065 0.000 0.774 65 A CB -0.316 18.823 19.000 0.231 0.000 1.015 65 A HN 0.786 nan 8.150 nan 0.000 0.498 66 D N 0.419 120.835 120.400 0.027 0.000 2.364 66 D HA 0.010 4.650 4.640 0.000 0.000 0.236 66 D C 0.080 176.385 176.300 0.009 0.000 1.221 66 D CA 0.087 54.095 54.000 0.014 0.000 0.891 66 D CB 0.393 41.198 40.800 0.009 0.000 1.190 66 D HN 0.428 nan 8.370 nan 0.000 0.449 67 D N 0.097 120.501 120.400 0.007 0.000 2.393 67 D HA -0.154 4.486 4.640 0.000 0.000 0.220 67 D C 1.653 177.951 176.300 -0.004 0.000 0.974 67 D CA 0.652 54.654 54.000 0.005 0.000 0.931 67 D CB -0.098 40.705 40.800 0.006 0.000 0.889 67 D HN 0.450 nan 8.370 nan 0.000 0.512 68 R N 0.066 120.558 120.500 -0.014 0.000 2.148 68 R HA -0.076 4.264 4.340 0.000 0.000 0.227 68 R C 2.289 178.565 176.300 -0.040 0.000 1.103 68 R CA 0.836 56.921 56.100 -0.026 0.000 0.983 68 R CB -0.053 30.226 30.300 -0.035 0.000 0.874 68 R HN 0.252 nan 8.270 nan 0.000 0.451 69 V N -1.340 118.545 119.914 -0.048 0.000 3.041 69 V HA -0.067 4.053 4.120 0.000 0.000 0.260 69 V C 1.250 177.341 176.094 -0.005 0.000 1.105 69 V CA 1.232 63.496 62.300 -0.060 0.000 1.125 69 V CB -0.407 31.371 31.823 -0.075 0.000 0.730 69 V HN 0.091 nan 8.190 nan 0.000 0.479 70 N N 2.448 121.151 118.700 0.005 0.000 2.037 70 N HA -0.117 4.623 4.740 0.000 0.000 0.196 70 N C -0.347 175.170 175.510 0.012 0.000 1.034 70 N CA 2.615 55.673 53.050 0.013 0.000 0.861 70 N CB -1.761 36.732 38.487 0.010 0.000 1.039 70 N HN 0.526 nan 8.380 nan 0.000 0.427 71 P HA 0.140 nan 4.420 nan 0.000 0.237 71 P C 0.385 177.697 177.300 0.020 0.000 1.178 71 P CA 0.720 63.825 63.100 0.009 0.000 0.766 71 P CB 0.042 31.746 31.700 0.007 0.000 0.876 72 C N -0.679 118.640 119.300 0.031 0.000 2.611 72 C HA 0.248 4.708 4.460 0.000 0.000 0.282 72 C C 1.149 176.209 174.990 0.117 0.000 1.321 72 C CA -0.102 58.965 59.018 0.082 0.000 1.747 72 C CB -0.304 27.468 27.740 0.053 0.000 2.124 72 C HN 0.086 nan 8.230 nan 0.000 0.531 73 I N 2.013 122.623 120.570 0.068 0.000 2.328 73 I HA 0.289 4.459 4.170 0.000 0.000 0.287 73 I C 1.265 177.377 176.117 -0.009 0.000 1.012 73 I CA 0.221 61.552 61.300 0.053 0.000 1.195 73 I CB 0.423 38.486 38.000 0.105 0.000 1.350 73 I HN 0.256 nan 8.210 nan 0.000 0.464 74 G N 4.590 113.340 108.800 -0.084 0.000 2.662 74 G HA2 0.360 4.321 3.960 0.000 0.000 0.212 74 G HA3 0.360 4.321 3.960 0.000 0.000 0.212 74 G C 0.588 175.440 174.900 -0.080 0.000 1.141 74 G CA 0.262 45.303 45.100 -0.098 0.000 0.797 74 G HN 0.725 nan 8.290 nan 0.000 0.531 75 G N -1.283 107.480 108.800 -0.062 0.000 2.720 75 G HA2 0.484 4.444 3.960 0.000 0.000 0.295 75 G HA3 0.484 4.444 3.960 0.000 0.000 0.295 75 G C -2.099 172.898 174.900 0.161 0.000 1.437 75 G CA -0.380 44.760 45.100 0.066 0.000 0.886 75 G HN 0.329 nan 8.290 nan 0.000 0.509 76 V N 1.769 121.834 119.914 0.251 0.000 2.525 76 V HA 0.426 4.546 4.120 0.000 0.000 0.299 76 V C -0.157 175.979 176.094 0.069 0.000 1.034 76 V CA -0.572 61.802 62.300 0.124 0.000 0.863 76 V CB 1.461 33.291 31.823 0.013 0.000 0.999 76 V HN 0.673 nan 8.190 nan 0.000 0.423 77 I N 5.854 126.459 120.570 0.058 0.000 2.365 77 I HA 0.484 4.654 4.170 0.000 0.000 0.291 77 I C -0.406 175.652 176.117 -0.097 0.000 1.004 77 I CA -0.208 61.051 61.300 -0.070 0.000 1.311 77 I CB 1.015 39.037 38.000 0.038 0.000 1.401 77 I HN 0.346 nan 8.210 nan 0.000 0.491 78 L N 5.105 126.230 121.223 -0.163 0.000 2.323 78 L HA 0.536 4.876 4.340 0.000 0.000 0.265 78 L C -0.617 176.222 176.870 -0.051 0.000 1.012 78 L CA -0.774 53.999 54.840 -0.111 0.000 0.820 78 L CB 2.135 44.093 42.059 -0.167 0.000 1.334 78 L HN 0.383 nan 8.230 nan 0.000 0.427 79 F N -0.249 119.640 119.950 -0.103 0.000 2.378 79 F HA 0.248 4.775 4.527 0.000 0.000 0.325 79 F C 1.512 177.311 175.800 -0.002 0.000 1.097 79 F CA 0.035 58.011 58.000 -0.041 0.000 1.079 79 F CB 0.927 39.933 39.000 0.009 0.000 1.240 79 F HN 0.558 nan 8.300 nan 0.000 0.519 80 H N 1.492 120.089 119.070 -0.788 0.000 2.292 80 H HA -0.244 4.312 4.556 0.000 0.000 0.292 80 H C 2.145 177.481 175.328 0.013 0.000 1.100 80 H CA 2.578 58.417 56.048 -0.349 0.000 1.238 80 H CB -0.052 29.490 29.762 -0.367 0.000 1.355 80 H HN 0.825 nan 8.280 nan 0.000 0.484 81 E N -0.900 119.487 120.200 0.312 0.000 2.049 81 E HA -0.210 4.140 4.350 0.000 0.000 0.198 81 E C 1.968 178.731 176.600 0.271 0.000 1.007 81 E CA 2.094 58.722 56.400 0.381 0.000 0.809 81 E CB -0.097 29.858 29.700 0.425 0.000 0.749 81 E HN 0.604 nan 8.360 nan 0.000 0.450 82 T N 1.463 116.151 114.554 0.223 0.000 2.833 82 T HA -0.148 4.202 4.350 0.000 0.000 0.269 82 T C 1.740 176.518 174.700 0.130 0.000 1.054 82 T CA 0.916 63.136 62.100 0.200 0.000 1.135 82 T CB -0.226 68.690 68.868 0.080 0.000 0.869 82 T HN 0.129 nan 8.240 nan 0.000 0.466 83 L N 0.294 121.450 121.223 -0.111 0.000 2.265 83 L HA -0.026 4.314 4.340 0.000 0.000 0.215 83 L C 0.976 177.529 176.870 -0.530 0.000 1.117 83 L CA 1.601 56.207 54.840 -0.390 0.000 0.782 83 L CB -0.503 41.130 42.059 -0.711 0.000 0.914 83 L HN 0.291 nan 8.230 nan 0.000 0.441 84 Y N -1.205 119.092 120.300 -0.005 0.000 2.584 84 Y HA 0.350 4.900 4.550 0.000 0.000 0.254 84 Y C 0.782 176.669 175.900 -0.022 0.000 1.177 84 Y CA -0.676 57.414 58.100 -0.018 0.000 1.216 84 Y CB -0.141 38.304 38.460 -0.024 0.000 1.172 84 Y HN 0.229 nan 8.280 nan 0.000 0.529 85 Q N 0.550 120.391 119.800 0.069 0.000 2.193 85 Q HA 0.487 4.827 4.340 0.000 0.000 0.246 85 Q C -0.530 175.138 176.000 -0.553 0.000 0.959 85 Q CA -0.786 54.955 55.803 -0.103 0.000 0.904 85 Q CB 1.784 30.574 28.738 0.087 0.000 1.238 85 Q HN 0.147 nan 8.270 nan 0.000 0.469 86 K N -0.126 119.888 120.400 -0.643 0.000 2.340 86 K HA 0.682 5.002 4.320 0.000 0.000 0.244 86 K C -0.966 175.145 176.600 -0.816 0.000 0.973 86 K CA -0.735 55.124 56.287 -0.714 0.000 0.828 86 K CB 1.843 34.161 32.500 -0.302 0.000 1.226 86 K HN 0.631 nan 8.250 nan 0.000 0.437 87 A N 0.606 123.086 122.820 -0.568 0.000 2.259 87 A HA 0.112 4.432 4.320 0.000 0.000 0.278 87 A C 0.384 177.914 177.584 -0.091 0.000 1.107 87 A CA -0.185 51.734 52.037 -0.196 0.000 0.828 87 A CB 0.054 19.049 19.000 -0.008 0.000 1.111 87 A HN 0.830 nan 8.150 nan 0.000 0.498 88 D N 0.250 120.652 120.400 0.004 0.000 2.182 88 D HA -0.160 4.480 4.640 0.000 0.000 0.201 88 D C 0.985 177.288 176.300 0.005 0.000 0.986 88 D CA 1.848 55.863 54.000 0.025 0.000 0.847 88 D CB -0.241 40.601 40.800 0.071 0.000 0.942 88 D HN 0.728 nan 8.370 nan 0.000 0.467 89 D N -0.804 119.595 120.400 -0.002 0.000 2.363 89 D HA 0.051 4.691 4.640 0.000 0.000 0.226 89 D C 1.573 177.861 176.300 -0.021 0.000 1.020 89 D CA 0.919 54.916 54.000 -0.004 0.000 0.892 89 D CB -0.163 40.639 40.800 0.003 0.000 0.900 89 D HN 0.261 nan 8.370 nan 0.000 0.531 90 G N 0.137 108.909 108.800 -0.046 0.000 2.217 90 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 90 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 90 G C 0.294 175.147 174.900 -0.078 0.000 0.990 90 G CA -0.125 44.940 45.100 -0.059 0.000 0.627 90 G HN 0.452 nan 8.290 nan 0.000 0.522 91 R N 1.347 121.802 120.500 -0.074 0.000 2.442 91 R HA 0.369 4.709 4.340 0.000 0.000 0.291 91 R C -2.471 173.751 176.300 -0.130 0.000 1.069 91 R CA -1.431 54.628 56.100 -0.068 0.000 1.022 91 R CB 0.425 30.708 30.300 -0.028 0.000 0.976 91 R HN 0.148 nan 8.270 nan 0.000 0.443 92 P HA -0.055 nan 4.420 nan 0.000 0.268 92 P C 0.186 177.443 177.300 -0.071 0.000 1.204 92 P CA 0.080 63.097 63.100 -0.138 0.000 0.768 92 P CB 0.338 32.000 31.700 -0.064 0.000 0.842 93 F N 4.148 124.060 119.950 -0.063 0.000 2.120 93 F HA -0.139 4.388 4.527 0.000 0.000 0.300 93 F C -0.475 175.271 175.800 -0.090 0.000 1.095 93 F CA 1.767 59.717 58.000 -0.084 0.000 1.249 93 F CB -2.698 36.240 39.000 -0.102 0.000 0.995 93 F HN 0.441 nan 8.300 nan 0.000 0.480 94 P HA -0.226 nan 4.420 nan 0.000 0.215 94 P C 1.729 179.038 177.300 0.016 0.000 1.153 94 P CA 1.822 64.923 63.100 0.001 0.000 0.853 94 P CB -0.183 31.483 31.700 -0.056 0.000 0.788 95 Q N -0.242 119.568 119.800 0.018 0.000 2.124 95 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 95 Q C 1.861 177.878 176.000 0.030 0.000 0.977 95 Q CA 1.512 57.325 55.803 0.016 0.000 0.850 95 Q CB -0.439 28.302 28.738 0.005 0.000 0.901 95 Q HN 0.022 nan 8.270 nan 0.000 0.429 96 V N 1.009 120.957 119.914 0.057 0.000 2.295 96 V HA -0.299 3.821 4.120 0.000 0.000 0.246 96 V C 2.295 178.412 176.094 0.039 0.000 1.049 96 V CA 1.819 64.157 62.300 0.063 0.000 1.024 96 V CB -0.527 31.373 31.823 0.129 0.000 0.648 96 V HN 0.396 nan 8.190 nan 0.000 0.447 97 I N -0.284 120.305 120.570 0.033 0.000 2.163 97 I HA -0.291 3.879 4.170 0.000 0.000 0.243 97 I C 2.559 178.689 176.117 0.022 0.000 1.085 97 I CA 1.822 63.131 61.300 0.015 0.000 1.347 97 I CB -0.454 37.547 38.000 0.001 0.000 1.044 97 I HN 0.266 nan 8.210 nan 0.000 0.408 98 K N 0.671 121.084 120.400 0.022 0.000 2.097 98 K HA -0.138 4.182 4.320 0.000 0.000 0.206 98 K C 2.192 178.804 176.600 0.020 0.000 1.049 98 K CA 1.761 58.062 56.287 0.022 0.000 0.933 98 K CB -0.266 32.245 32.500 0.019 0.000 0.717 98 K HN 0.406 nan 8.250 nan 0.000 0.442 99 S N 1.157 116.868 115.700 0.019 0.000 2.474 99 S HA -0.094 4.376 4.470 0.000 0.000 0.235 99 S C 1.454 176.064 174.600 0.017 0.000 0.997 99 S CA 0.930 59.140 58.200 0.017 0.000 0.949 99 S CB -0.066 63.144 63.200 0.017 0.000 0.766 99 S HN 0.207 nan 8.310 nan 0.000 0.517 100 K N 0.602 121.013 120.400 0.019 0.000 2.410 100 K HA 0.339 4.659 4.320 0.000 0.000 0.200 100 K C 1.055 177.666 176.600 0.018 0.000 1.023 100 K CA 0.312 56.610 56.287 0.019 0.000 1.149 100 K CB 0.175 32.688 32.500 0.023 0.000 0.859 100 K HN 0.499 nan 8.250 nan 0.000 0.514 101 G N 0.884 109.694 108.800 0.018 0.000 2.157 101 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 101 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 101 G C 0.282 175.193 174.900 0.017 0.000 0.979 101 G CA -0.176 44.933 45.100 0.015 0.000 0.650 101 G HN 0.476 nan 8.290 nan 0.000 0.529 102 G N -1.054 107.761 108.800 0.026 0.000 2.437 102 G HA2 0.685 4.645 3.960 0.000 0.000 0.319 102 G HA3 0.685 4.645 3.960 0.000 0.000 0.319 102 G C -0.146 174.790 174.900 0.059 0.000 1.158 102 G CA -0.103 45.019 45.100 0.036 0.000 0.899 102 G HN 0.851 nan 8.290 nan 0.000 0.502 103 V N 0.796 120.767 119.914 0.095 0.000 2.567 103 V HA 0.286 4.406 4.120 0.000 0.000 0.289 103 V C 0.269 176.532 176.094 0.282 0.000 1.049 103 V CA -0.580 61.823 62.300 0.172 0.000 0.969 103 V CB 1.575 33.503 31.823 0.175 0.000 0.995 103 V HN 0.477 nan 8.190 nan 0.000 0.471 104 V N 3.839 123.842 119.914 0.148 0.000 2.465 104 V HA 0.702 4.823 4.120 0.000 0.000 0.279 104 V C 0.759 176.609 176.094 -0.407 0.000 1.045 104 V CA 0.019 62.292 62.300 -0.046 0.000 0.938 104 V CB 1.176 32.941 31.823 -0.096 0.000 0.986 104 V HN 1.010 nan 8.190 nan 0.000 0.467 105 G N 3.408 111.677 108.800 -0.886 0.000 2.511 105 G HA2 0.748 4.708 3.960 0.000 0.000 0.318 105 G HA3 0.748 4.708 3.960 0.000 0.000 0.318 105 G C -1.607 172.818 174.900 -0.791 0.000 1.210 105 G CA -0.582 43.494 45.100 -1.706 0.000 0.969 105 G HN 0.601 nan 8.290 nan 0.000 0.484 106 I N -0.303 119.881 120.570 -0.643 0.000 2.569 106 I HA 0.451 4.621 4.170 0.000 0.000 0.290 106 I C -0.217 175.716 176.117 -0.308 0.000 1.088 106 I CA -1.155 59.844 61.300 -0.502 0.000 1.047 106 I CB 2.037 39.577 38.000 -0.768 0.000 1.237 106 I HN 0.425 nan 8.210 nan 0.000 0.421 107 K N 6.149 126.423 120.400 -0.209 0.000 2.349 107 K HA 0.361 4.681 4.320 0.000 0.000 0.288 107 K C 0.418 176.966 176.600 -0.087 0.000 1.058 107 K CA 0.048 56.293 56.287 -0.070 0.000 0.953 107 K CB 0.795 33.323 32.500 0.047 0.000 0.997 107 K HN 0.618 nan 8.250 nan 0.000 0.477 108 V N 0.136 120.062 119.914 0.021 0.000 3.605 108 V HA 0.093 4.213 4.120 0.000 0.000 0.284 108 V C 0.160 176.268 176.094 0.024 0.000 1.386 108 V CA 0.072 62.439 62.300 0.112 0.000 1.053 108 V CB -0.588 31.428 31.823 0.322 0.000 0.857 108 V HN 0.850 nan 8.190 nan 0.000 0.436 109 D N 0.809 121.062 120.400 -0.246 0.000 2.360 109 D HA 0.194 4.834 4.640 0.000 0.000 0.242 109 D C 0.255 176.319 176.300 -0.393 0.000 1.184 109 D CA -0.296 53.248 54.000 -0.760 0.000 0.930 109 D CB 0.642 40.561 40.800 -1.469 0.000 1.161 109 D HN 0.233 nan 8.370 nan 0.000 0.447 110 K N 0.530 120.689 120.400 -0.401 0.000 2.861 110 K HA 0.422 4.742 4.320 0.000 0.000 0.210 110 K C 0.165 176.663 176.600 -0.170 0.000 1.112 110 K CA -0.290 55.889 56.287 -0.180 0.000 1.076 110 K CB 0.496 32.937 32.500 -0.098 0.000 0.853 110 K HN 0.739 nan 8.250 nan 0.000 0.463 111 G N 0.767 109.426 108.800 -0.235 0.000 2.795 111 G HA2 -0.245 3.715 3.960 0.000 0.000 0.664 111 G HA3 -0.245 3.715 3.960 0.000 0.000 0.664 111 G C -0.221 174.578 174.900 -0.168 0.000 1.381 111 G CA -0.515 44.482 45.100 -0.172 0.000 0.853 111 G HN 0.215 nan 8.290 nan 0.000 0.545 112 V N -1.729 118.119 119.914 -0.110 0.000 2.904 112 V HA 0.875 4.995 4.120 0.000 0.000 0.305 112 V C 0.996 177.065 176.094 -0.041 0.000 1.067 112 V CA 0.127 62.384 62.300 -0.071 0.000 1.044 112 V CB 1.205 33.000 31.823 -0.047 0.000 1.050 112 V HN 2.251 nan 8.190 nan 0.000 0.475 113 V N -0.534 119.370 119.914 -0.018 0.000 2.925 113 V HA 0.741 4.861 4.120 0.000 0.000 0.311 113 V C -2.733 173.364 176.094 0.005 0.000 1.104 113 V CA -2.224 60.073 62.300 -0.005 0.000 0.954 113 V CB 1.802 33.627 31.823 0.004 0.000 1.022 113 V HN 0.899 nan 8.190 nan 0.000 0.427 114 P HA 0.321 nan 4.420 nan 0.000 0.275 114 P C -0.786 176.523 177.300 0.016 0.000 1.227 114 P CA -0.126 62.980 63.100 0.011 0.000 0.781 114 P CB 1.204 32.909 31.700 0.009 0.000 0.906 115 L N 2.668 123.902 121.223 0.018 0.000 2.255 115 L HA 0.370 4.710 4.340 0.000 0.000 0.289 115 L C 1.040 177.921 176.870 0.018 0.000 1.046 115 L CA -0.829 54.023 54.840 0.021 0.000 0.816 115 L CB 0.823 42.896 42.059 0.023 0.000 1.197 115 L HN 0.434 nan 8.230 nan 0.000 0.427 116 A N 2.701 125.531 122.820 0.017 0.000 2.531 116 A HA 0.411 4.731 4.320 0.000 0.000 0.236 116 A C 1.295 178.888 177.584 0.014 0.000 1.062 116 A CA 0.709 52.754 52.037 0.015 0.000 0.760 116 A CB 0.009 19.017 19.000 0.013 0.000 0.995 116 A HN 1.134 nan 8.150 nan 0.000 0.501 117 G N 1.091 109.899 108.800 0.013 0.000 2.143 117 G HA2 -0.105 3.855 3.960 0.000 0.000 0.249 117 G HA3 -0.105 3.855 3.960 0.000 0.000 0.249 117 G C 0.437 175.345 174.900 0.014 0.000 0.981 117 G CA 1.261 46.368 45.100 0.011 0.000 0.665 117 G HN 2.313 nan 8.290 nan 0.000 0.528 118 T N -2.912 111.654 114.554 0.020 0.000 2.926 118 T HA 0.569 4.919 4.350 0.000 0.000 0.289 118 T C 0.029 174.749 174.700 0.034 0.000 1.054 118 T CA -0.147 61.969 62.100 0.027 0.000 1.015 118 T CB 1.914 70.799 68.868 0.028 0.000 1.167 118 T HN 0.271 nan 8.240 nan 0.000 0.526 119 N N 0.098 118.827 118.700 0.048 0.000 2.968 119 N HA 0.349 5.089 4.740 0.000 0.000 0.271 119 N C 1.184 176.719 175.510 0.040 0.000 1.174 119 N CA 0.273 53.355 53.050 0.054 0.000 1.096 119 N CB -0.802 37.738 38.487 0.089 0.000 1.403 119 N HN 1.163 nan 8.380 nan 0.000 0.522 120 G N 1.471 110.289 108.800 0.030 0.000 2.179 120 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 120 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 120 G C -0.166 174.747 174.900 0.022 0.000 1.010 120 G CA 0.146 45.260 45.100 0.024 0.000 0.736 120 G HN 0.611 nan 8.290 nan 0.000 0.513 121 E N 0.089 120.303 120.200 0.024 0.000 2.314 121 E HA 0.626 4.976 4.350 0.000 0.000 0.262 121 E C 0.715 177.327 176.600 0.019 0.000 1.093 121 E CA 0.205 56.618 56.400 0.022 0.000 0.908 121 E CB 1.041 30.757 29.700 0.026 0.000 1.091 121 E HN 0.462 nan 8.360 nan 0.000 0.425 122 T N -2.004 112.560 114.554 0.018 0.000 2.865 122 T HA 0.542 4.892 4.350 0.000 0.000 0.294 122 T C -0.257 174.458 174.700 0.026 0.000 1.119 122 T CA -0.786 61.324 62.100 0.017 0.000 1.007 122 T CB 1.972 70.844 68.868 0.008 0.000 1.225 122 T HN 0.384 nan 8.240 nan 0.000 0.515 123 T N -0.625 113.948 114.554 0.032 0.000 2.773 123 T HA 0.730 5.080 4.350 0.000 0.000 0.278 123 T C -1.084 173.648 174.700 0.053 0.000 1.011 123 T CA -0.429 61.706 62.100 0.057 0.000 1.014 123 T CB 1.659 70.567 68.868 0.067 0.000 1.293 123 T HN 0.871 nan 8.240 nan 0.000 0.554 124 T N 1.870 116.490 114.554 0.110 0.000 2.876 124 T HA 0.557 4.907 4.350 0.000 0.000 0.289 124 T C -0.804 173.962 174.700 0.111 0.000 1.014 124 T CA -0.724 61.395 62.100 0.031 0.000 0.986 124 T CB 1.590 70.424 68.868 -0.056 0.000 1.021 124 T HN 0.723 nan 8.240 nan 0.000 0.458 125 Q N 0.717 120.488 119.800 -0.049 0.000 2.240 125 Q HA 0.775 5.115 4.340 0.000 0.000 0.260 125 Q C 0.495 176.432 176.000 -0.105 0.000 1.018 125 Q CA -0.967 54.856 55.803 0.035 0.000 0.898 125 Q CB 1.506 30.252 28.738 0.014 0.000 1.301 125 Q HN 0.863 nan 8.270 nan 0.000 0.469 126 G N -0.152 108.723 108.800 0.125 0.000 2.559 126 G HA2 -0.151 3.809 3.960 0.000 0.000 0.202 126 G HA3 -0.151 3.809 3.960 0.000 0.000 0.202 126 G C 0.387 175.533 174.900 0.409 0.000 0.992 126 G CA -0.006 45.172 45.100 0.130 0.000 0.764 126 G HN 0.497 nan 8.290 nan 0.000 0.525 127 L N 0.800 122.277 121.223 0.424 0.000 2.313 127 L HA 0.184 4.524 4.340 0.000 0.000 0.214 127 L C 0.479 177.453 176.870 0.174 0.000 1.119 127 L CA 0.305 55.318 54.840 0.288 0.000 0.809 127 L CB -0.256 41.914 42.059 0.186 0.000 0.933 127 L HN 0.059 nan 8.230 nan 0.000 0.449 128 D N 1.237 121.720 120.400 0.139 0.000 2.434 128 D HA 0.189 4.830 4.640 0.000 0.000 0.252 128 D C 1.255 177.602 176.300 0.079 0.000 1.185 128 D CA 1.123 55.176 54.000 0.089 0.000 0.886 128 D CB 0.854 41.694 40.800 0.067 0.000 1.148 128 D HN 0.277 nan 8.370 nan 0.000 0.483 129 G N 2.050 110.887 108.800 0.060 0.000 2.187 129 G HA2 -0.346 3.614 3.960 0.000 0.000 0.261 129 G HA3 -0.346 3.614 3.960 0.000 0.000 0.261 129 G C 1.005 175.940 174.900 0.059 0.000 1.000 129 G CA 0.553 45.679 45.100 0.043 0.000 0.718 129 G HN 0.510 nan 8.290 nan 0.000 0.519 130 L N 1.046 122.328 121.223 0.099 0.000 2.083 130 L HA 0.115 4.455 4.340 0.000 0.000 0.209 130 L C 2.720 179.648 176.870 0.097 0.000 1.083 130 L CA 3.004 57.927 54.840 0.138 0.000 0.752 130 L CB -0.777 41.403 42.059 0.202 0.000 0.899 130 L HN 0.382 nan 8.230 nan 0.000 0.433 131 S N -0.788 114.950 115.700 0.063 0.000 2.359 131 S HA -0.217 4.253 4.470 0.000 0.000 0.224 131 S C 1.874 176.487 174.600 0.023 0.000 1.035 131 S CA 1.566 59.791 58.200 0.040 0.000 1.018 131 S CB -0.208 63.008 63.200 0.027 0.000 0.876 131 S HN 0.581 nan 8.310 nan 0.000 0.448 132 E N 0.931 121.135 120.200 0.007 0.000 2.077 132 E HA -0.039 4.311 4.350 0.000 0.000 0.193 132 E C 2.357 178.918 176.600 -0.065 0.000 0.989 132 E CA 1.087 57.474 56.400 -0.022 0.000 0.800 132 E CB -0.196 29.489 29.700 -0.025 0.000 0.746 132 E HN 0.478 nan 8.360 nan 0.000 0.452 133 R N -0.442 120.014 120.500 -0.074 0.000 2.096 133 R HA -0.071 4.270 4.340 0.000 0.000 0.235 133 R C 2.373 178.552 176.300 -0.201 0.000 1.127 133 R CA 1.339 57.301 56.100 -0.230 0.000 0.968 133 R CB -0.580 29.654 30.300 -0.109 0.000 0.861 133 R HN 0.249 nan 8.270 nan 0.000 0.440 134 C N 0.042 119.373 119.300 0.052 0.000 2.446 134 C HA -0.023 4.437 4.460 0.000 0.000 0.277 134 C C 2.926 177.969 174.990 0.088 0.000 1.275 134 C CA 0.723 59.837 59.018 0.159 0.000 1.727 134 C CB -0.862 26.956 27.740 0.131 0.000 2.010 134 C HN 0.596 nan 8.230 nan 0.000 0.486 135 A N -0.099 122.737 122.820 0.026 0.000 1.902 135 A HA -0.245 4.075 4.320 0.000 0.000 0.217 135 A C 2.062 179.651 177.584 0.008 0.000 1.181 135 A CA 2.140 54.188 52.037 0.017 0.000 0.623 135 A CB -0.633 18.368 19.000 0.002 0.000 0.818 135 A HN 0.591 nan 8.150 nan 0.000 0.443 136 Q N -1.233 118.536 119.800 -0.051 0.000 2.046 136 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 136 Q C 1.729 177.744 176.000 0.025 0.000 0.975 136 Q CA 1.929 57.694 55.803 -0.062 0.000 0.836 136 Q CB -0.551 28.084 28.738 -0.172 0.000 0.896 136 Q HN 0.679 nan 8.270 nan 0.000 0.428 137 Y N 0.315 120.649 120.300 0.056 0.000 2.224 137 Y HA -0.128 4.422 4.550 0.000 0.000 0.289 137 Y C 2.182 178.073 175.900 -0.015 0.000 1.146 137 Y CA 1.460 59.566 58.100 0.011 0.000 1.182 137 Y CB -0.548 37.903 38.460 -0.014 0.000 0.983 137 Y HN 0.127 nan 8.280 nan 0.000 0.524 138 K N 1.143 121.639 120.400 0.159 0.000 2.026 138 K HA -0.195 4.125 4.320 0.000 0.000 0.208 138 K C 2.119 178.758 176.600 0.065 0.000 1.048 138 K CA 1.783 58.124 56.287 0.089 0.000 0.929 138 K CB -0.290 32.252 32.500 0.071 0.000 0.713 138 K HN 0.179 nan 8.250 nan 0.000 0.439 139 K N -0.013 120.425 120.400 0.063 0.000 2.152 139 K HA -0.137 4.183 4.320 0.000 0.000 0.206 139 K C 0.252 176.887 176.600 0.058 0.000 1.048 139 K CA 1.818 58.135 56.287 0.051 0.000 0.933 139 K CB -0.022 32.504 32.500 0.043 0.000 0.721 139 K HN 0.179 nan 8.250 nan 0.000 0.447 140 D N -0.916 119.534 120.400 0.082 0.000 2.336 140 D HA 0.118 4.758 4.640 0.000 0.000 0.228 140 D C 0.741 177.036 176.300 -0.009 0.000 1.120 140 D CA 0.769 54.810 54.000 0.068 0.000 0.839 140 D CB 0.874 41.766 40.800 0.155 0.000 0.932 140 D HN 0.514 nan 8.370 nan 0.000 0.509 141 G N 0.111 108.911 108.800 0.001 0.000 2.218 141 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 141 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 141 G C 0.530 175.406 174.900 -0.041 0.000 0.994 141 G CA -0.059 45.026 45.100 -0.024 0.000 0.637 141 G HN 0.573 nan 8.290 nan 0.000 0.505 142 A N 0.177 122.965 122.820 -0.053 0.000 2.327 142 A HA 0.657 4.977 4.320 0.000 0.000 0.283 142 A C 0.662 178.235 177.584 -0.020 0.000 1.127 142 A CA 0.508 52.484 52.037 -0.102 0.000 0.810 142 A CB 0.561 19.450 19.000 -0.185 0.000 1.066 142 A HN 0.113 nan 8.150 nan 0.000 0.492 143 D N 0.027 120.436 120.400 0.014 0.000 2.500 143 D HA 0.218 4.858 4.640 0.000 0.000 0.218 143 D C -0.445 175.993 176.300 0.230 0.000 1.140 143 D CA 0.795 54.870 54.000 0.125 0.000 0.830 143 D CB 0.432 41.328 40.800 0.160 0.000 1.055 143 D HN 0.529 nan 8.370 nan 0.000 0.512 144 F N 0.041 119.990 119.950 -0.001 0.000 2.643 144 F HA 0.806 5.333 4.527 0.000 0.000 0.314 144 F C -1.399 174.415 175.800 0.024 0.000 1.096 144 F CA -1.633 56.372 58.000 0.009 0.000 0.953 144 F CB 1.145 40.144 39.000 -0.001 0.000 1.345 144 F HN -0.189 nan 8.300 nan 0.000 0.468 145 A N 1.866 124.804 122.820 0.197 0.000 2.485 145 A HA 0.904 5.224 4.320 0.000 0.000 0.292 145 A C -1.605 176.177 177.584 0.330 0.000 1.147 145 A CA -0.837 51.288 52.037 0.146 0.000 0.750 145 A CB 1.873 21.032 19.000 0.265 0.000 1.331 145 A HN 0.990 nan 8.150 nan 0.000 0.419 146 M N 1.360 121.107 119.600 0.245 0.000 2.393 146 M HA 0.644 5.124 4.480 0.000 0.000 0.299 146 M C -2.029 174.332 176.300 0.102 0.000 1.103 146 M CA -0.626 54.799 55.300 0.207 0.000 0.910 146 M CB 1.766 34.437 32.600 0.118 0.000 1.659 146 M HN 0.769 nan 8.290 nan 0.000 0.445 147 W N 6.637 127.755 121.300 -0.302 0.000 2.968 147 W HA 0.535 5.196 4.660 0.001 0.000 0.337 147 W C -1.863 174.471 176.519 -0.308 0.000 1.060 147 W CA -0.523 56.497 57.345 -0.541 0.000 1.240 147 W CB 1.472 30.033 29.460 -1.498 0.000 1.370 147 W HN 0.817 nan 8.180 nan 0.000 0.459 148 R N 5.159 125.530 120.500 -0.215 0.000 2.338 148 R HA 0.617 4.957 4.340 0.000 0.000 0.317 148 R C -1.195 175.066 176.300 -0.064 0.000 0.968 148 R CA -0.054 56.002 56.100 -0.073 0.000 0.849 148 R CB 1.006 31.257 30.300 -0.083 0.000 1.128 148 R HN 0.450 nan 8.270 nan 0.000 0.448 149 C N 3.862 123.205 119.300 0.071 0.000 2.435 149 C HA 0.633 5.093 4.460 0.000 0.000 0.333 149 C C -0.518 174.490 174.990 0.030 0.000 1.202 149 C CA -0.547 58.517 59.018 0.077 0.000 1.830 149 C CB 1.584 29.401 27.740 0.128 0.000 2.326 149 C HN 0.555 nan 8.230 nan 0.000 0.507 150 V N 4.476 124.400 119.914 0.018 0.000 2.531 150 V HA 0.582 4.702 4.120 0.000 0.000 0.301 150 V C -0.400 175.701 176.094 0.012 0.000 1.034 150 V CA -0.325 61.981 62.300 0.011 0.000 0.865 150 V CB 1.424 33.248 31.823 0.001 0.000 0.995 150 V HN 0.693 nan 8.190 nan 0.000 0.424 151 L N 4.474 125.703 121.223 0.009 0.000 2.323 151 L HA 0.755 5.095 4.340 0.000 0.000 0.265 151 L C -0.476 176.393 176.870 -0.002 0.000 1.012 151 L CA -0.855 53.987 54.840 0.004 0.000 0.820 151 L CB 2.516 44.574 42.059 -0.002 0.000 1.334 151 L HN 0.745 nan 8.230 nan 0.000 0.427 152 K N 1.134 121.531 120.400 -0.005 0.000 2.422 152 K HA 0.649 4.970 4.320 0.000 0.000 0.251 152 K C -1.323 175.255 176.600 -0.037 0.000 0.933 152 K CA -0.685 55.595 56.287 -0.011 0.000 0.798 152 K CB 2.394 34.899 32.500 0.008 0.000 1.238 152 K HN 0.429 nan 8.250 nan 0.000 0.428 153 I N 2.592 123.112 120.570 -0.083 0.000 2.312 153 I HA 0.388 4.558 4.170 0.000 0.000 0.291 153 I C 0.287 176.367 176.117 -0.063 0.000 1.031 153 I CA -0.058 61.151 61.300 -0.152 0.000 1.293 153 I CB 1.254 38.963 38.000 -0.484 0.000 1.403 153 I HN 0.961 nan 8.210 nan 0.000 0.484 154 G N 3.838 112.611 108.800 -0.045 0.000 2.870 154 G HA2 0.226 4.186 3.960 0.000 0.000 0.299 154 G HA3 0.226 4.186 3.960 0.000 0.000 0.299 154 G C 0.142 174.993 174.900 -0.082 0.000 1.324 154 G CA -0.208 44.870 45.100 -0.036 0.000 0.808 154 G HN 0.444 nan 8.290 nan 0.000 0.535 155 E N -0.665 119.432 120.200 -0.171 0.000 2.110 155 E HA -0.105 4.245 4.350 0.000 0.000 0.193 155 E C 1.131 177.480 176.600 -0.418 0.000 0.988 155 E CA 1.670 57.860 56.400 -0.350 0.000 0.804 155 E CB 0.017 29.384 29.700 -0.555 0.000 0.745 155 E HN 0.461 nan 8.360 nan 0.000 0.458 156 H N -1.456 117.622 119.070 0.013 0.000 2.916 156 H HA 0.277 4.833 4.556 0.000 0.000 0.262 156 H C -0.260 175.076 175.328 0.014 0.000 1.178 156 H CA 0.642 56.699 56.048 0.014 0.000 1.090 156 H CB 0.057 29.827 29.762 0.013 0.000 1.657 156 H HN 0.122 nan 8.280 nan 0.000 0.601 157 T N -0.829 113.768 114.554 0.072 0.000 2.907 157 T HA 0.444 4.794 4.350 0.000 0.000 0.292 157 T C -3.125 171.585 174.700 0.017 0.000 1.043 157 T CA -2.307 59.821 62.100 0.047 0.000 1.003 157 T CB 3.292 72.179 68.868 0.033 0.000 1.084 157 T HN -0.168 nan 8.240 nan 0.000 0.483 158 P HA 0.227 nan 4.420 nan 0.000 0.276 158 P C 0.178 177.501 177.300 0.038 0.000 1.235 158 P CA -0.228 62.885 63.100 0.022 0.000 0.772 158 P CB 0.830 32.534 31.700 0.007 0.000 0.871 159 S N 2.230 117.954 115.700 0.041 0.000 2.624 159 S HA 0.349 4.819 4.470 0.000 0.000 0.263 159 S C 1.643 176.262 174.600 0.031 0.000 1.287 159 S CA -0.040 58.186 58.200 0.043 0.000 0.990 159 S CB 0.507 63.732 63.200 0.041 0.000 0.950 159 S HN 0.507 nan 8.310 nan 0.000 0.561 160 A N 0.857 123.694 122.820 0.029 0.000 1.883 160 A HA -0.070 4.250 4.320 0.000 0.000 0.217 160 A C 2.068 179.662 177.584 0.018 0.000 1.186 160 A CA 1.749 53.800 52.037 0.022 0.000 0.624 160 A CB -1.158 17.855 19.000 0.021 0.000 0.822 160 A HN 0.977 nan 8.150 nan 0.000 0.444 161 L N -0.153 121.082 121.223 0.019 0.000 1.989 161 L HA -0.110 4.230 4.340 0.000 0.000 0.211 161 L C 2.673 179.555 176.870 0.019 0.000 1.071 161 L CA 2.484 57.334 54.840 0.018 0.000 0.749 161 L CB -0.949 41.121 42.059 0.018 0.000 0.890 161 L HN 0.349 nan 8.230 nan 0.000 0.431 162 A N -0.239 122.593 122.820 0.020 0.000 1.908 162 A HA -0.207 4.113 4.320 0.000 0.000 0.218 162 A C 2.291 179.884 177.584 0.014 0.000 1.181 162 A CA 2.271 54.320 52.037 0.020 0.000 0.627 162 A CB -0.966 18.047 19.000 0.021 0.000 0.818 162 A HN 0.559 nan 8.150 nan 0.000 0.445 163 I N -0.979 119.597 120.570 0.010 0.000 2.179 163 I HA -0.266 3.904 4.170 0.000 0.000 0.242 163 I C 2.778 178.893 176.117 -0.003 0.000 1.088 163 I CA 1.649 62.949 61.300 -0.000 0.000 1.357 163 I CB -0.335 37.664 38.000 -0.003 0.000 1.051 163 I HN 0.416 nan 8.210 nan 0.000 0.409 164 M N 0.959 120.561 119.600 0.003 0.000 2.067 164 M HA -0.233 4.247 4.480 0.000 0.000 0.260 164 M C 2.244 178.547 176.300 0.005 0.000 1.069 164 M CA 2.140 57.443 55.300 0.004 0.000 1.117 164 M CB -0.676 31.930 32.600 0.011 0.000 1.334 164 M HN 0.160 nan 8.290 nan 0.000 0.407 165 E N 0.871 121.079 120.200 0.013 0.000 2.077 165 E HA -0.176 4.175 4.350 0.000 0.000 0.193 165 E C 1.634 178.243 176.600 0.016 0.000 0.989 165 E CA 1.970 58.381 56.400 0.019 0.000 0.800 165 E CB -0.571 29.146 29.700 0.029 0.000 0.746 165 E HN 0.570 nan 8.360 nan 0.000 0.452 166 N N 0.027 118.737 118.700 0.017 0.000 2.188 166 N HA -0.121 4.619 4.740 0.000 0.000 0.184 166 N C 1.652 177.148 175.510 -0.023 0.000 1.018 166 N CA 1.349 54.413 53.050 0.023 0.000 0.858 166 N CB -0.226 38.278 38.487 0.029 0.000 0.989 166 N HN 0.330 nan 8.380 nan 0.000 0.426 167 A N 1.266 124.059 122.820 -0.044 0.000 1.898 167 A HA -0.152 4.168 4.320 0.000 0.000 0.216 167 A C 2.110 179.617 177.584 -0.128 0.000 1.181 167 A CA 1.528 53.511 52.037 -0.090 0.000 0.620 167 A CB -0.704 18.251 19.000 -0.074 0.000 0.819 167 A HN 0.313 nan 8.150 nan 0.000 0.442 168 N N -0.452 118.195 118.700 -0.088 0.000 2.142 168 N HA -0.122 4.618 4.740 0.000 0.000 0.186 168 N C 1.526 176.902 175.510 -0.225 0.000 1.023 168 N CA 1.507 54.487 53.050 -0.117 0.000 0.852 168 N CB -0.252 38.237 38.487 0.004 0.000 0.998 168 N HN 0.145 nan 8.380 nan 0.000 0.424 169 V N 0.293 120.122 119.914 -0.142 0.000 2.515 169 V HA -0.056 4.064 4.120 0.000 0.000 0.250 169 V C 1.967 177.822 176.094 -0.398 0.000 1.058 169 V CA 1.163 63.354 62.300 -0.180 0.000 1.064 169 V CB -0.340 31.491 31.823 0.014 0.000 0.675 169 V HN 0.360 nan 8.190 nan 0.000 0.461 170 L N -0.100 120.925 121.223 -0.331 0.000 2.093 170 L HA -0.085 4.255 4.340 0.000 0.000 0.208 170 L C 2.702 179.390 176.870 -0.303 0.000 1.085 170 L CA 1.519 56.143 54.840 -0.360 0.000 0.755 170 L CB -0.689 41.248 42.059 -0.203 0.000 0.904 170 L HN 0.428 nan 8.230 nan 0.000 0.435 171 A N -0.468 122.119 122.820 -0.388 0.000 1.898 171 A HA -0.146 4.174 4.320 0.000 0.000 0.216 171 A C 2.355 179.629 177.584 -0.516 0.000 1.181 171 A CA 0.984 52.730 52.037 -0.484 0.000 0.620 171 A CB -0.308 18.248 19.000 -0.740 0.000 0.819 171 A HN 0.203 nan 8.150 nan 0.000 0.442 172 R N -1.196 118.978 120.500 -0.543 0.000 2.073 172 R HA -0.167 4.174 4.340 0.000 0.000 0.234 172 R C 2.104 178.245 176.300 -0.263 0.000 1.134 172 R CA 1.869 57.779 56.100 -0.317 0.000 0.952 172 R CB -1.257 28.913 30.300 -0.218 0.000 0.850 172 R HN 0.784 nan 8.270 nan 0.000 0.433 173 Y N 1.089 121.058 120.300 -0.551 0.000 2.165 173 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 173 Y C 2.166 177.890 175.900 -0.293 0.000 1.155 173 Y CA 1.540 59.299 58.100 -0.568 0.000 1.164 173 Y CB -0.554 37.196 38.460 -1.183 0.000 0.978 173 Y HN 0.056 nan 8.280 nan 0.000 0.513 174 A N -0.280 122.174 122.820 -0.610 0.000 1.883 174 A HA -0.220 4.100 4.320 0.000 0.000 0.217 174 A C 2.542 179.936 177.584 -0.317 0.000 1.186 174 A CA 2.102 53.803 52.037 -0.561 0.000 0.624 174 A CB -1.554 17.266 19.000 -0.299 0.000 0.822 174 A HN 0.572 nan 8.150 nan 0.000 0.444 175 S N -0.398 115.182 115.700 -0.199 0.000 2.359 175 S HA -0.147 4.323 4.470 0.000 0.000 0.224 175 S C 1.914 176.468 174.600 -0.077 0.000 1.035 175 S CA 1.574 59.728 58.200 -0.077 0.000 1.018 175 S CB -0.544 62.656 63.200 -0.001 0.000 0.876 175 S HN 0.477 nan 8.310 nan 0.000 0.448 176 I N 0.875 121.385 120.570 -0.100 0.000 2.226 176 I HA -0.227 3.943 4.170 0.000 0.000 0.245 176 I C 2.609 178.687 176.117 -0.065 0.000 1.100 176 I CA 0.934 62.200 61.300 -0.055 0.000 1.374 176 I CB -0.580 37.405 38.000 -0.025 0.000 1.057 176 I HN 0.423 nan 8.210 nan 0.000 0.413 177 C N 0.436 119.643 119.300 -0.154 0.000 2.413 177 C HA -0.198 4.262 4.460 0.000 0.000 0.278 177 C C 2.847 177.801 174.990 -0.060 0.000 1.224 177 C CA 0.952 59.895 59.018 -0.124 0.000 1.732 177 C CB -1.145 26.425 27.740 -0.282 0.000 2.050 177 C HN 0.517 nan 8.230 nan 0.000 0.463 178 Q N -0.140 119.618 119.800 -0.069 0.000 2.234 178 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 178 Q C 2.147 178.148 176.000 0.002 0.000 0.980 178 Q CA 1.070 56.868 55.803 -0.007 0.000 0.869 178 Q CB -0.278 28.472 28.738 0.021 0.000 0.912 178 Q HN 0.689 nan 8.270 nan 0.000 0.436 179 Q N 0.181 119.978 119.800 -0.006 0.000 2.369 179 Q HA -0.038 4.302 4.340 0.000 0.000 0.206 179 Q C 0.348 176.352 176.000 0.007 0.000 0.963 179 Q CA 0.888 56.692 55.803 0.001 0.000 0.894 179 Q CB 0.123 28.862 28.738 0.003 0.000 0.965 179 Q HN 0.425 nan 8.270 nan 0.000 0.475 180 N N -1.049 117.658 118.700 0.012 0.000 2.234 180 N HA 0.217 4.957 4.740 0.000 0.000 0.227 180 N C 0.323 175.852 175.510 0.032 0.000 1.151 180 N CA 0.473 53.537 53.050 0.023 0.000 0.865 180 N CB 1.302 39.809 38.487 0.034 0.000 1.066 180 N HN 0.207 nan 8.380 nan 0.000 0.515 181 G N 0.586 109.404 108.800 0.030 0.000 2.153 181 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 181 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 181 G C -0.247 174.687 174.900 0.056 0.000 0.994 181 G CA -0.134 44.990 45.100 0.041 0.000 0.698 181 G HN 0.216 nan 8.290 nan 0.000 0.521 182 I N 0.923 121.524 120.570 0.052 0.000 2.354 182 I HA 0.358 4.528 4.170 0.000 0.000 0.292 182 I C 0.759 176.913 176.117 0.062 0.000 0.989 182 I CA -1.140 60.201 61.300 0.069 0.000 1.188 182 I CB 1.609 39.649 38.000 0.066 0.000 1.342 182 I HN -0.141 nan 8.210 nan 0.000 0.457 183 V N 9.334 129.316 119.914 0.113 0.000 2.427 183 V HA 0.182 4.302 4.120 0.000 0.000 0.268 183 V C -1.907 174.248 176.094 0.101 0.000 1.046 183 V CA -1.154 61.201 62.300 0.091 0.000 0.970 183 V CB 0.931 32.807 31.823 0.088 0.000 1.001 183 V HN 0.568 nan 8.190 nan 0.000 0.476 184 P HA 0.373 nan 4.420 nan 0.000 0.293 184 P C -0.663 176.702 177.300 0.109 0.000 1.300 184 P CA -0.278 62.800 63.100 -0.038 0.000 0.792 184 P CB 1.247 32.676 31.700 -0.452 0.000 0.925 185 I N 3.799 124.537 120.570 0.281 0.000 2.315 185 I HA 0.179 4.349 4.170 0.000 0.000 0.291 185 I C 0.333 176.606 176.117 0.260 0.000 1.006 185 I CA -1.020 60.396 61.300 0.192 0.000 1.265 185 I CB 1.644 39.753 38.000 0.183 0.000 1.387 185 I HN 0.022 nan 8.210 nan 0.000 0.475 186 V N 6.606 126.605 119.914 0.142 0.000 2.408 186 V HA 0.134 4.254 4.120 0.000 0.000 0.267 186 V C 0.364 176.482 176.094 0.041 0.000 1.047 186 V CA -0.319 62.045 62.300 0.107 0.000 0.937 186 V CB 0.998 32.807 31.823 -0.023 0.000 0.999 186 V HN 0.728 nan 8.190 nan 0.000 0.472 187 E N 8.324 128.561 120.200 0.062 0.000 2.183 187 E HA 0.358 4.708 4.350 0.000 0.000 0.250 187 E C -2.595 174.029 176.600 0.040 0.000 0.901 187 E CA -1.921 54.505 56.400 0.045 0.000 0.741 187 E CB 1.789 31.526 29.700 0.062 0.000 1.182 187 E HN 0.463 nan 8.360 nan 0.000 0.425 188 P HA 0.182 nan 4.420 nan 0.000 0.212 188 P C -0.865 176.443 177.300 0.014 0.000 1.860 188 P CA -0.350 62.753 63.100 0.004 0.000 1.135 188 P CB 0.232 31.912 31.700 -0.033 0.000 1.801 189 E N 3.529 123.744 120.200 0.026 0.000 2.257 189 E HA 0.201 4.551 4.350 0.000 0.000 0.278 189 E C -0.669 175.943 176.600 0.020 0.000 1.049 189 E CA -0.490 55.929 56.400 0.031 0.000 0.876 189 E CB 0.343 30.066 29.700 0.038 0.000 1.035 189 E HN 0.353 nan 8.360 nan 0.000 0.419 190 I N 6.489 127.069 120.570 0.018 0.000 2.297 190 I HA 0.142 4.312 4.170 0.000 0.000 0.291 190 I C 0.157 176.277 176.117 0.005 0.000 1.033 190 I CA -0.612 60.689 61.300 0.001 0.000 1.253 190 I CB 0.724 38.717 38.000 -0.013 0.000 1.396 190 I HN 0.500 nan 8.210 nan 0.000 0.476 191 L N 8.560 129.786 121.223 0.006 0.000 2.499 191 L HA 0.088 4.428 4.340 0.000 0.000 0.281 191 L C -1.043 175.831 176.870 0.007 0.000 1.234 191 L CA -0.873 53.975 54.840 0.013 0.000 0.839 191 L CB 0.165 42.239 42.059 0.025 0.000 1.104 191 L HN 0.475 nan 8.230 nan 0.000 0.500 192 P HA 0.009 nan 4.420 nan 0.000 0.255 192 P C -0.337 176.860 177.300 -0.172 0.000 1.248 192 P CA 0.070 63.056 63.100 -0.190 0.000 0.807 192 P CB 0.244 31.617 31.700 -0.545 0.000 1.150 193 D N 1.357 121.758 120.400 0.001 0.000 2.455 193 D HA 0.323 4.963 4.640 0.000 0.000 0.241 193 D C 1.245 177.629 176.300 0.139 0.000 1.138 193 D CA 1.464 55.516 54.000 0.087 0.000 0.877 193 D CB 0.695 41.555 40.800 0.099 0.000 1.187 193 D HN 0.199 nan 8.370 nan 0.000 0.451 194 G N 2.115 110.959 108.800 0.075 0.000 2.381 194 G HA2 -0.095 3.866 3.960 0.000 0.000 0.672 194 G HA3 -0.095 3.866 3.960 0.000 0.000 0.672 194 G C -0.372 174.479 174.900 -0.082 0.000 1.324 194 G CA -0.258 44.889 45.100 0.078 0.000 0.975 194 G HN 0.501 nan 8.290 nan 0.000 0.593 195 D N -0.709 119.668 120.400 -0.039 0.000 2.424 195 D HA 0.079 4.719 4.640 0.000 0.000 0.220 195 D C 0.910 177.153 176.300 -0.096 0.000 1.150 195 D CA 0.112 54.061 54.000 -0.085 0.000 0.831 195 D CB -0.672 40.117 40.800 -0.017 0.000 0.981 195 D HN 0.836 nan 8.370 nan 0.000 0.500 196 H N 0.140 119.213 119.070 0.004 0.000 2.679 196 H HA 0.289 4.845 4.556 0.000 0.000 0.369 196 H C -0.124 175.212 175.328 0.013 0.000 1.178 196 H CA -0.185 55.865 56.048 0.003 0.000 1.419 196 H CB 0.613 30.371 29.762 -0.007 0.000 1.458 196 H HN 0.040 nan 8.280 nan 0.000 0.605 197 D N 0.969 121.441 120.400 0.121 0.000 2.506 197 D HA 0.016 4.656 4.640 0.000 0.000 0.272 197 D C 1.370 177.688 176.300 0.030 0.000 1.214 197 D CA -0.871 53.185 54.000 0.093 0.000 1.067 197 D CB 0.783 41.688 40.800 0.175 0.000 1.117 197 D HN 0.428 nan 8.370 nan 0.000 0.578 198 L N -0.224 120.885 121.223 -0.191 0.000 2.046 198 L HA -0.084 4.256 4.340 0.000 0.000 0.208 198 L C 2.017 178.848 176.870 -0.065 0.000 1.077 198 L CA 1.849 56.498 54.840 -0.317 0.000 0.747 198 L CB -0.632 40.936 42.059 -0.818 0.000 0.896 198 L HN 0.393 nan 8.230 nan 0.000 0.432 199 K N -0.866 119.532 120.400 -0.003 0.000 2.063 199 K HA -0.249 4.071 4.320 0.000 0.000 0.208 199 K C 2.288 178.936 176.600 0.080 0.000 1.048 199 K CA 1.633 57.942 56.287 0.037 0.000 0.928 199 K CB -0.217 32.297 32.500 0.023 0.000 0.713 199 K HN 0.181 nan 8.250 nan 0.000 0.442 200 R N 1.153 121.700 120.500 0.078 0.000 2.073 200 R HA -0.129 4.211 4.340 0.000 0.000 0.234 200 R C 2.386 178.737 176.300 0.086 0.000 1.134 200 R CA 1.693 57.843 56.100 0.083 0.000 0.952 200 R CB -1.047 29.305 30.300 0.085 0.000 0.850 200 R HN 0.314 nan 8.270 nan 0.000 0.433 201 C N 0.397 119.746 119.300 0.081 0.000 2.429 201 C HA -0.084 4.376 4.460 0.000 0.000 0.277 201 C C 2.692 177.715 174.990 0.055 0.000 1.262 201 C CA 1.412 60.452 59.018 0.035 0.000 1.733 201 C CB -0.947 26.838 27.740 0.075 0.000 2.010 201 C HN 0.684 nan 8.230 nan 0.000 0.483 202 Q N -1.445 118.405 119.800 0.082 0.000 2.084 202 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 202 Q C 2.090 178.156 176.000 0.110 0.000 0.978 202 Q CA 2.230 58.092 55.803 0.099 0.000 0.844 202 Q CB -0.506 28.312 28.738 0.133 0.000 0.898 202 Q HN 0.868 nan 8.270 nan 0.000 0.426 203 Y N 0.311 120.625 120.300 0.023 0.000 2.097 203 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 203 Y C 2.043 177.948 175.900 0.008 0.000 1.152 203 Y CA 1.834 59.946 58.100 0.020 0.000 1.136 203 Y CB -0.385 38.082 38.460 0.012 0.000 0.975 203 Y HN -0.055 nan 8.280 nan 0.000 0.498 204 V N -0.526 119.432 119.914 0.074 0.000 2.407 204 V HA -0.320 3.800 4.120 0.000 0.000 0.248 204 V C 2.256 178.307 176.094 -0.072 0.000 1.055 204 V CA 2.376 64.660 62.300 -0.026 0.000 1.049 204 V CB -1.131 30.694 31.823 0.003 0.000 0.662 204 V HN 0.493 nan 8.190 nan 0.000 0.455 205 T N -0.342 114.192 114.554 -0.033 0.000 2.746 205 T HA -0.208 4.142 4.350 0.000 0.000 0.267 205 T C 1.808 176.485 174.700 -0.038 0.000 1.039 205 T CA 1.714 63.802 62.100 -0.019 0.000 1.142 205 T CB -0.236 68.642 68.868 0.017 0.000 0.866 205 T HN 0.604 nan 8.240 nan 0.000 0.444 206 E N 0.576 120.737 120.200 -0.065 0.000 2.077 206 E HA -0.122 4.228 4.350 0.000 0.000 0.193 206 E C 2.397 178.929 176.600 -0.115 0.000 0.989 206 E CA 0.752 57.107 56.400 -0.075 0.000 0.800 206 E CB 0.029 29.677 29.700 -0.088 0.000 0.746 206 E HN 0.223 nan 8.360 nan 0.000 0.452 207 K N 0.499 120.773 120.400 -0.209 0.000 2.057 207 K HA -0.066 4.254 4.320 0.000 0.000 0.206 207 K C 2.225 178.772 176.600 -0.089 0.000 1.050 207 K CA 0.621 56.797 56.287 -0.184 0.000 0.935 207 K CB -0.586 31.756 32.500 -0.264 0.000 0.715 207 K HN 0.054 nan 8.250 nan 0.000 0.439 208 V N 1.973 121.844 119.914 -0.072 0.000 2.307 208 V HA -0.194 3.926 4.120 0.000 0.000 0.245 208 V C 2.443 178.517 176.094 -0.033 0.000 1.045 208 V CA 1.407 63.680 62.300 -0.045 0.000 1.024 208 V CB -0.438 31.363 31.823 -0.036 0.000 0.651 208 V HN 0.177 nan 8.190 nan 0.000 0.449 209 L N 0.005 121.223 121.223 -0.009 0.000 2.083 209 L HA -0.143 4.197 4.340 0.000 0.000 0.209 209 L C 2.717 179.653 176.870 0.110 0.000 1.083 209 L CA 1.434 56.304 54.840 0.050 0.000 0.752 209 L CB -0.822 41.293 42.059 0.094 0.000 0.899 209 L HN 0.372 nan 8.230 nan 0.000 0.433 210 A N 0.198 123.054 122.820 0.060 0.000 1.902 210 A HA -0.159 4.161 4.320 0.000 0.000 0.217 210 A C 2.542 180.154 177.584 0.046 0.000 1.181 210 A CA 1.730 53.807 52.037 0.068 0.000 0.623 210 A CB -0.607 18.403 19.000 0.016 0.000 0.818 210 A HN 0.396 nan 8.150 nan 0.000 0.443 211 A N -0.669 122.151 122.820 0.001 0.000 1.930 211 A HA 0.051 4.371 4.320 0.000 0.000 0.217 211 A C 2.225 179.778 177.584 -0.052 0.000 1.175 211 A CA 1.646 53.673 52.037 -0.017 0.000 0.627 211 A CB -0.843 18.141 19.000 -0.027 0.000 0.815 211 A HN 0.351 nan 8.150 nan 0.000 0.443 212 V N -1.446 118.404 119.914 -0.106 0.000 2.295 212 V HA -0.274 3.846 4.120 0.000 0.000 0.246 212 V C 2.361 178.248 176.094 -0.346 0.000 1.049 212 V CA 2.006 64.154 62.300 -0.252 0.000 1.024 212 V CB -1.000 30.605 31.823 -0.365 0.000 0.648 212 V HN 0.664 nan 8.190 nan 0.000 0.447 213 Y N 0.249 120.530 120.300 -0.033 0.000 2.373 213 Y HA -0.132 4.418 4.550 0.000 0.000 0.293 213 Y C 2.383 178.277 175.900 -0.011 0.000 1.129 213 Y CA 1.559 59.644 58.100 -0.025 0.000 1.226 213 Y CB -0.336 38.110 38.460 -0.024 0.000 1.000 213 Y HN 0.177 nan 8.280 nan 0.000 0.549 214 K N 0.757 121.204 120.400 0.078 0.000 2.062 214 K HA -0.055 4.265 4.320 0.000 0.000 0.205 214 K C 2.151 178.767 176.600 0.028 0.000 1.051 214 K CA 1.345 57.664 56.287 0.053 0.000 0.941 214 K CB -0.572 31.950 32.500 0.036 0.000 0.719 214 K HN 0.134 nan 8.250 nan 0.000 0.440 215 A N 0.895 123.715 122.820 -0.000 0.000 1.902 215 A HA -0.078 4.242 4.320 0.000 0.000 0.217 215 A C 2.214 179.822 177.584 0.039 0.000 1.181 215 A CA 1.540 53.593 52.037 0.027 0.000 0.623 215 A CB -0.731 18.245 19.000 -0.041 0.000 0.818 215 A HN 0.318 nan 8.150 nan 0.000 0.443 216 L N -0.457 120.738 121.223 -0.047 0.000 2.079 216 L HA -0.180 4.160 4.340 0.000 0.000 0.210 216 L C 2.933 179.825 176.870 0.037 0.000 1.081 216 L CA 1.621 56.442 54.840 -0.032 0.000 0.752 216 L CB -0.508 41.510 42.059 -0.070 0.000 0.896 216 L HN 0.560 nan 8.230 nan 0.000 0.433 217 S N -0.265 115.463 115.700 0.047 0.000 2.368 217 S HA -0.183 4.287 4.470 0.000 0.000 0.224 217 S C 1.608 176.170 174.600 -0.063 0.000 1.029 217 S CA 1.395 59.617 58.200 0.037 0.000 0.988 217 S CB -0.148 63.086 63.200 0.056 0.000 0.838 217 S HN 0.380 nan 8.310 nan 0.000 0.462 218 D N 0.618 120.973 120.400 -0.075 0.000 2.182 218 D HA -0.080 4.560 4.640 0.000 0.000 0.201 218 D C 1.338 177.338 176.300 -0.500 0.000 0.986 218 D CA 1.099 54.969 54.000 -0.217 0.000 0.847 218 D CB -0.473 40.253 40.800 -0.124 0.000 0.942 218 D HN 0.615 nan 8.370 nan 0.000 0.467 219 H N -0.648 118.229 119.070 -0.321 0.000 2.524 219 H HA 0.066 4.622 4.556 0.000 0.000 0.280 219 H C -0.149 175.056 175.328 -0.204 0.000 1.018 219 H CA 0.132 56.010 56.048 -0.283 0.000 1.165 219 H CB -0.033 29.651 29.762 -0.130 0.000 1.411 219 H HN 0.386 nan 8.280 nan 0.000 0.569 220 H N -0.592 118.539 119.070 0.101 0.000 2.770 220 H HA -0.127 4.429 4.556 -0.000 0.000 0.309 220 H C -0.130 175.257 175.328 0.098 0.000 1.206 220 H CA -0.036 56.064 56.048 0.086 0.000 1.147 220 H CB -1.588 28.213 29.762 0.065 0.000 1.422 220 H HN 0.231 nan 8.280 nan 0.000 0.420 221 I N 0.939 121.601 120.570 0.153 0.000 2.474 221 I HA -0.029 4.141 4.170 0.000 0.000 0.287 221 I C 0.959 177.185 176.117 0.183 0.000 1.048 221 I CA -0.348 61.030 61.300 0.130 0.000 1.383 221 I CB -0.137 37.893 38.000 0.049 0.000 1.412 221 I HN 0.230 nan 8.210 nan 0.000 0.531 222 Y N 6.752 127.080 120.300 0.046 0.000 2.613 222 Y HA 0.205 4.755 4.550 -0.000 0.000 0.354 222 Y C 0.900 176.827 175.900 0.045 0.000 1.063 222 Y CA -0.192 57.936 58.100 0.046 0.000 1.384 222 Y CB 0.346 38.826 38.460 0.034 0.000 1.199 222 Y HN 0.510 nan 8.280 nan 0.000 0.517 223 L N 3.064 124.201 121.223 -0.144 0.000 2.081 223 L HA -0.238 4.102 4.340 0.000 0.000 0.212 223 L C 1.667 178.334 176.870 -0.339 0.000 1.080 223 L CA 1.610 56.354 54.840 -0.160 0.000 0.754 223 L CB -0.212 41.818 42.059 -0.049 0.000 0.893 223 L HN 0.510 nan 8.230 nan 0.000 0.433 224 E N 0.175 119.968 120.200 -0.678 0.000 2.265 224 E HA -0.123 4.227 4.350 0.000 0.000 0.196 224 E C 1.692 178.016 176.600 -0.461 0.000 0.996 224 E CA 1.026 57.083 56.400 -0.571 0.000 0.832 224 E CB -0.221 29.113 29.700 -0.611 0.000 0.756 224 E HN 0.442 nan 8.360 nan 0.000 0.491 225 G N 0.463 108.931 108.800 -0.554 0.000 3.702 225 G HA2 0.154 4.114 3.960 0.000 0.000 0.288 225 G HA3 0.154 4.114 3.960 0.000 0.000 0.288 225 G C -0.070 174.795 174.900 -0.058 0.000 1.193 225 G CA 0.244 45.288 45.100 -0.093 0.000 0.952 225 G HN 0.213 nan 8.290 nan 0.000 0.544 226 T N -2.393 112.093 114.554 -0.113 0.000 2.865 226 T HA 0.769 5.119 4.350 0.000 0.000 0.294 226 T C -0.880 173.760 174.700 -0.100 0.000 1.119 226 T CA -0.833 61.222 62.100 -0.074 0.000 1.007 226 T CB 2.274 71.115 68.868 -0.046 0.000 1.225 226 T HN -0.045 nan 8.240 nan 0.000 0.515 227 L N 0.703 121.876 121.223 -0.082 0.000 2.371 227 L HA 0.727 5.068 4.340 0.000 0.000 0.262 227 L C -1.429 175.389 176.870 -0.087 0.000 1.006 227 L CA -1.354 53.412 54.840 -0.123 0.000 0.818 227 L CB 2.264 44.223 42.059 -0.166 0.000 1.354 227 L HN 0.643 nan 8.230 nan 0.000 0.415 228 L N 2.341 123.480 121.223 -0.139 0.000 2.313 228 L HA 0.442 4.783 4.340 0.000 0.000 0.283 228 L C -0.501 176.262 176.870 -0.177 0.000 1.013 228 L CA -0.096 54.668 54.840 -0.126 0.000 0.816 228 L CB 1.271 43.251 42.059 -0.132 0.000 1.236 228 L HN 0.506 nan 8.230 nan 0.000 0.419 229 K N 7.451 127.790 120.400 -0.100 0.000 2.484 229 K HA 0.527 4.847 4.320 0.000 0.000 0.226 229 K C -2.750 173.828 176.600 -0.037 0.000 1.031 229 K CA -1.584 54.657 56.287 -0.077 0.000 1.026 229 K CB 0.915 33.417 32.500 0.003 0.000 1.412 229 K HN 0.432 nan 8.250 nan 0.000 0.492 230 P HA 0.196 nan 4.420 nan 0.000 0.288 230 P C -1.258 176.149 177.300 0.177 0.000 1.297 230 P CA -0.774 62.343 63.100 0.029 0.000 0.864 230 P CB 1.040 32.730 31.700 -0.016 0.000 1.237 231 N N 0.746 119.543 118.700 0.161 0.000 2.513 231 N HA 0.171 4.911 4.740 0.000 0.000 0.274 231 N C 0.235 175.890 175.510 0.241 0.000 1.189 231 N CA -0.273 52.884 53.050 0.179 0.000 0.975 231 N CB 0.470 39.011 38.487 0.091 0.000 1.157 231 N HN 0.386 nan 8.380 nan 0.000 0.465 232 M N 0.439 120.136 119.600 0.162 0.000 2.163 232 M HA 0.133 4.613 4.480 0.000 0.000 0.305 232 M C -0.011 176.303 176.300 0.024 0.000 1.166 232 M CA -0.620 54.683 55.300 0.004 0.000 1.132 232 M CB 0.797 33.272 32.600 -0.208 0.000 1.413 232 M HN 0.213 nan 8.290 nan 0.000 0.478 233 V N 1.475 121.390 119.914 0.002 0.000 2.368 233 V HA 0.371 4.491 4.120 0.000 0.000 0.266 233 V C 0.239 176.310 176.094 -0.039 0.000 1.045 233 V CA -0.169 62.136 62.300 0.008 0.000 0.899 233 V CB 0.347 32.191 31.823 0.035 0.000 1.006 233 V HN 1.003 nan 8.190 nan 0.000 0.470 234 T N 4.190 118.714 114.554 -0.049 0.000 2.864 234 T HA 0.660 5.010 4.350 0.000 0.000 0.299 234 T C -3.084 171.541 174.700 -0.125 0.000 1.166 234 T CA -1.990 60.045 62.100 -0.108 0.000 1.007 234 T CB 2.638 71.458 68.868 -0.080 0.000 1.219 234 T HN 0.375 nan 8.240 nan 0.000 0.506 235 P HA 0.359 nan 4.420 nan 0.000 0.274 235 P C 0.555 177.691 177.300 -0.273 0.000 1.246 235 P CA -0.073 62.898 63.100 -0.216 0.000 0.795 235 P CB 0.249 31.841 31.700 -0.180 0.000 1.006 236 G N 0.031 108.450 108.800 -0.635 0.000 2.636 236 G HA2 -0.030 3.930 3.960 0.000 0.000 0.246 236 G HA3 -0.030 3.930 3.960 0.000 0.000 0.246 236 G C 0.963 175.692 174.900 -0.284 0.000 1.216 236 G CA -0.109 44.536 45.100 -0.758 0.000 0.854 236 G HN 0.566 nan 8.290 nan 0.000 0.572 237 H N 1.130 120.114 119.070 -0.142 0.000 2.422 237 H HA -0.083 4.473 4.556 0.000 0.000 0.298 237 H C 2.449 177.736 175.328 -0.067 0.000 1.098 237 H CA 1.480 57.485 56.048 -0.072 0.000 1.315 237 H CB -0.058 29.682 29.762 -0.037 0.000 1.382 237 H HN 0.470 nan 8.280 nan 0.000 0.523 238 A N 0.005 122.849 122.820 0.038 0.000 2.415 238 A HA 0.145 4.465 4.320 0.000 0.000 0.248 238 A C 0.720 178.292 177.584 -0.020 0.000 1.299 238 A CA -0.302 51.740 52.037 0.010 0.000 0.899 238 A CB -0.562 18.444 19.000 0.010 0.000 0.997 238 A HN 0.353 nan 8.150 nan 0.000 0.506 239 C N 1.387 120.662 119.300 -0.042 0.000 2.585 239 C HA 0.383 4.843 4.460 0.000 0.000 0.406 239 C C 2.164 177.163 174.990 0.014 0.000 1.312 239 C CA 0.630 59.634 59.018 -0.023 0.000 1.924 239 C CB -0.261 27.464 27.740 -0.026 0.000 2.578 239 C HN 0.666 nan 8.230 nan 0.000 0.580 240 T N 1.888 116.447 114.554 0.009 0.000 3.088 240 T HA 0.002 4.352 4.350 0.000 0.000 0.259 240 T C 0.630 175.322 174.700 -0.013 0.000 1.122 240 T CA 0.522 62.621 62.100 -0.001 0.000 1.095 240 T CB -0.117 68.745 68.868 -0.009 0.000 0.930 240 T HN 0.855 nan 8.240 nan 0.000 0.508 241 Q N 1.389 121.188 119.800 -0.002 0.000 2.293 241 Q HA 0.286 4.626 4.340 0.000 0.000 0.251 241 Q C -0.782 175.152 176.000 -0.110 0.000 0.930 241 Q CA -0.666 55.079 55.803 -0.096 0.000 0.893 241 Q CB 0.588 29.249 28.738 -0.127 0.000 1.215 241 Q HN 0.086 nan 8.270 nan 0.000 0.425 242 K N 2.943 123.193 120.400 -0.250 0.000 2.156 242 K HA 0.393 4.713 4.320 0.000 0.000 0.254 242 K C -1.266 175.113 176.600 -0.367 0.000 0.950 242 K CA -0.419 55.774 56.287 -0.156 0.000 0.849 242 K CB 1.147 33.588 32.500 -0.098 0.000 1.100 242 K HN 0.507 nan 8.250 nan 0.000 0.434 243 Y N -0.980 119.289 120.300 -0.052 0.000 2.576 243 Y HA 0.250 4.800 4.550 0.000 0.000 0.346 243 Y C 0.682 176.524 175.900 -0.097 0.000 1.018 243 Y CA -0.908 57.164 58.100 -0.047 0.000 1.050 243 Y CB 1.875 40.321 38.460 -0.023 0.000 1.280 243 Y HN 0.629 nan 8.280 nan 0.000 0.474 244 S N -1.270 114.485 115.700 0.091 0.000 2.693 244 S HA 0.238 4.708 4.470 0.000 0.000 0.276 244 S C 0.258 174.834 174.600 -0.041 0.000 1.192 244 S CA -0.412 57.776 58.200 -0.019 0.000 0.994 244 S CB 0.685 63.915 63.200 0.049 0.000 1.012 244 S HN 0.799 nan 8.310 nan 0.000 0.550 245 H N 0.261 119.375 119.070 0.073 0.000 2.457 245 H HA 0.027 4.583 4.556 0.000 0.000 0.294 245 H C 1.616 176.970 175.328 0.043 0.000 1.064 245 H CA 1.753 57.831 56.048 0.050 0.000 1.330 245 H CB -0.042 29.743 29.762 0.039 0.000 1.395 245 H HN 0.641 nan 8.280 nan 0.000 0.541 246 E N 0.618 120.910 120.200 0.153 0.000 2.150 246 E HA -0.115 4.235 4.350 0.000 0.000 0.193 246 E C 1.814 178.463 176.600 0.080 0.000 0.985 246 E CA 0.893 57.350 56.400 0.095 0.000 0.814 246 E CB 0.052 29.802 29.700 0.082 0.000 0.752 246 E HN 0.577 nan 8.360 nan 0.000 0.466 247 E N -0.058 120.225 120.200 0.137 0.000 2.107 247 E HA -0.054 4.296 4.350 0.000 0.000 0.191 247 E C 2.004 178.705 176.600 0.169 0.000 0.982 247 E CA 0.519 57.058 56.400 0.233 0.000 0.809 247 E CB -0.026 29.876 29.700 0.336 0.000 0.756 247 E HN 0.260 nan 8.360 nan 0.000 0.459 248 I N 1.142 121.765 120.570 0.089 0.000 2.252 248 I HA -0.239 3.931 4.170 0.000 0.000 0.245 248 I C 2.533 178.651 176.117 0.002 0.000 1.102 248 I CA 0.836 62.149 61.300 0.022 0.000 1.385 248 I CB -0.238 37.765 38.000 0.005 0.000 1.064 248 I HN 0.078 nan 8.210 nan 0.000 0.414 249 A N 0.350 123.174 122.820 0.006 0.000 1.902 249 A HA -0.268 4.052 4.320 0.000 0.000 0.217 249 A C 2.263 179.812 177.584 -0.058 0.000 1.181 249 A CA 1.891 53.914 52.037 -0.022 0.000 0.623 249 A CB -0.574 18.428 19.000 0.003 0.000 0.818 249 A HN 0.377 nan 8.150 nan 0.000 0.443 250 M N 0.310 119.831 119.600 -0.131 0.000 2.117 250 M HA -0.009 4.471 4.480 0.000 0.000 0.262 250 M C 2.129 178.222 176.300 -0.347 0.000 1.065 250 M CA 1.790 56.880 55.300 -0.350 0.000 1.114 250 M CB -0.695 31.484 32.600 -0.701 0.000 1.361 250 M HN 0.358 nan 8.290 nan 0.000 0.408 251 A N -1.357 121.382 122.820 -0.134 0.000 1.930 251 A HA -0.119 4.202 4.320 0.000 0.000 0.217 251 A C 2.187 179.812 177.584 0.068 0.000 1.175 251 A CA 2.183 54.293 52.037 0.122 0.000 0.627 251 A CB -1.318 17.830 19.000 0.246 0.000 0.815 251 A HN 0.567 nan 8.150 nan 0.000 0.443 252 T N -0.363 114.210 114.554 0.031 0.000 2.701 252 T HA -0.107 4.244 4.350 0.000 0.000 0.263 252 T C 1.887 176.651 174.700 0.106 0.000 1.040 252 T CA 1.651 63.786 62.100 0.059 0.000 1.147 252 T CB -0.443 68.419 68.868 -0.010 0.000 0.865 252 T HN 0.137 nan 8.240 nan 0.000 0.426 253 V N 1.606 121.574 119.914 0.090 0.000 2.407 253 V HA -0.171 3.949 4.120 0.000 0.000 0.248 253 V C 2.758 178.933 176.094 0.135 0.000 1.055 253 V CA 1.870 64.260 62.300 0.150 0.000 1.049 253 V CB -1.112 30.780 31.823 0.115 0.000 0.662 253 V HN 0.542 nan 8.190 nan 0.000 0.455 254 T N 0.378 114.967 114.554 0.058 0.000 2.737 254 T HA -0.133 4.217 4.350 0.000 0.000 0.265 254 T C 2.114 176.875 174.700 0.103 0.000 1.038 254 T CA 1.596 63.735 62.100 0.066 0.000 1.144 254 T CB -0.409 68.484 68.868 0.042 0.000 0.866 254 T HN 0.569 nan 8.240 nan 0.000 0.434 255 A N 1.386 124.265 122.820 0.099 0.000 1.883 255 A HA -0.048 4.273 4.320 0.000 0.000 0.217 255 A C 2.315 179.942 177.584 0.073 0.000 1.186 255 A CA 1.394 53.480 52.037 0.083 0.000 0.624 255 A CB -0.958 18.087 19.000 0.075 0.000 0.822 255 A HN 0.478 nan 8.150 nan 0.000 0.444 256 L N -1.343 119.923 121.223 0.073 0.000 2.046 256 L HA -0.188 4.152 4.340 0.000 0.000 0.208 256 L C 2.828 179.809 176.870 0.185 0.000 1.077 256 L CA 1.574 56.407 54.840 -0.012 0.000 0.747 256 L CB -0.496 41.445 42.059 -0.197 0.000 0.896 256 L HN 0.338 nan 8.230 nan 0.000 0.432 257 R N -0.074 120.628 120.500 0.335 0.000 2.159 257 R HA -0.127 4.213 4.340 0.000 0.000 0.237 257 R C 2.137 178.545 176.300 0.180 0.000 1.131 257 R CA 1.107 57.407 56.100 0.333 0.000 0.982 257 R CB -0.147 30.268 30.300 0.192 0.000 0.868 257 R HN 0.350 nan 8.270 nan 0.000 0.453 258 R N -0.754 119.821 120.500 0.124 0.000 2.310 258 R HA 0.024 4.364 4.340 0.000 0.000 0.202 258 R C 1.194 177.528 176.300 0.056 0.000 0.933 258 R CA 1.311 57.459 56.100 0.079 0.000 1.054 258 R CB 0.548 30.889 30.300 0.069 0.000 0.985 258 R HN 0.308 nan 8.270 nan 0.000 0.489 259 T N -5.140 109.445 114.554 0.051 0.000 3.074 259 T HA 0.154 4.504 4.350 0.000 0.000 0.258 259 T C 0.356 174.999 174.700 -0.095 0.000 0.891 259 T CA -0.302 61.809 62.100 0.018 0.000 0.867 259 T CB 0.361 69.258 68.868 0.048 0.000 1.261 259 T HN -0.171 nan 8.240 nan 0.000 0.537 260 V N 4.367 124.199 119.914 -0.137 0.000 2.353 260 V HA 0.412 4.532 4.120 0.000 0.000 0.264 260 V C -2.505 173.521 176.094 -0.113 0.000 1.049 260 V CA -2.011 60.038 62.300 -0.419 0.000 0.896 260 V CB 0.599 32.078 31.823 -0.573 0.000 1.025 260 V HN 0.226 nan 8.190 nan 0.000 0.475 261 P HA 0.104 nan 4.420 nan 0.000 0.265 261 P C -2.013 175.357 177.300 0.117 0.000 1.187 261 P CA -0.906 62.143 63.100 -0.085 0.000 0.766 261 P CB 0.164 31.769 31.700 -0.158 0.000 0.820 262 P HA -0.192 nan 4.420 nan 0.000 0.219 262 P C 1.117 178.442 177.300 0.043 0.000 1.146 262 P CA 1.608 64.695 63.100 -0.021 0.000 0.808 262 P CB -0.281 31.344 31.700 -0.124 0.000 0.779 263 A N -0.752 122.078 122.820 0.016 0.000 2.125 263 A HA -0.065 4.255 4.320 0.000 0.000 0.219 263 A C 1.039 178.611 177.584 -0.020 0.000 1.156 263 A CA 0.659 52.689 52.037 -0.012 0.000 0.671 263 A CB -1.298 17.681 19.000 -0.035 0.000 0.794 263 A HN 0.043 nan 8.150 nan 0.000 0.459 264 V N 1.294 121.226 119.914 0.029 0.000 2.493 264 V HA -0.015 4.105 4.120 0.000 0.000 0.292 264 V C 1.652 177.746 176.094 -0.000 0.000 1.016 264 V CA 0.884 63.172 62.300 -0.020 0.000 1.097 264 V CB 0.471 32.233 31.823 -0.103 0.000 0.947 264 V HN 0.548 nan 8.190 nan 0.000 0.479 265 T N 3.687 118.162 114.554 -0.131 0.000 2.833 265 T HA 0.089 4.439 4.350 0.000 0.000 0.269 265 T C 0.764 175.348 174.700 -0.193 0.000 1.054 265 T CA 1.447 63.395 62.100 -0.253 0.000 1.135 265 T CB -0.028 68.567 68.868 -0.455 0.000 0.869 265 T HN 0.992 nan 8.240 nan 0.000 0.466 266 G N -0.606 108.093 108.800 -0.168 0.000 2.579 266 G HA2 0.495 4.455 3.960 0.000 0.000 0.292 266 G HA3 0.495 4.455 3.960 0.000 0.000 0.292 266 G C -2.076 172.668 174.900 -0.260 0.000 1.484 266 G CA -0.692 44.307 45.100 -0.168 0.000 0.813 266 G HN 0.059 nan 8.290 nan 0.000 0.515 267 V N 1.154 120.877 119.914 -0.318 0.000 2.409 267 V HA 0.657 4.777 4.120 0.000 0.000 0.291 267 V C 0.143 175.939 176.094 -0.497 0.000 1.020 267 V CA -0.369 61.629 62.300 -0.503 0.000 0.848 267 V CB 1.590 32.965 31.823 -0.746 0.000 0.990 267 V HN 1.105 nan 8.190 nan 0.000 0.430 268 T N 1.812 116.111 114.554 -0.426 0.000 3.053 268 T HA 0.572 4.922 4.350 0.000 0.000 0.363 268 T C -0.484 174.104 174.700 -0.187 0.000 1.239 268 T CA -0.398 61.526 62.100 -0.294 0.000 1.071 268 T CB -0.248 68.479 68.868 -0.236 0.000 1.089 268 T HN 0.129 nan 8.240 nan 0.000 0.527 269 F N 3.450 123.404 119.950 0.007 0.000 2.572 269 F HA 0.335 4.862 4.527 0.000 0.000 0.370 269 F C 0.918 176.875 175.800 0.262 0.000 1.103 269 F CA -1.177 56.894 58.000 0.118 0.000 1.286 269 F CB 0.189 39.292 39.000 0.172 0.000 1.105 269 F HN 0.554 nan 8.300 nan 0.000 0.583 270 L N 0.648 122.125 121.223 0.423 0.000 2.439 270 L HA 0.464 4.804 4.340 0.000 0.000 0.261 270 L C 0.948 178.020 176.870 0.336 0.000 1.153 270 L CA -0.136 54.919 54.840 0.358 0.000 0.808 270 L CB 0.564 42.745 42.059 0.204 0.000 1.126 270 L HN 0.607 nan 8.230 nan 0.000 0.460 271 S N -0.724 115.058 115.700 0.135 0.000 2.478 271 S HA 0.178 4.648 4.470 0.000 0.000 0.222 271 S C 1.453 176.023 174.600 -0.049 0.000 1.008 271 S CA 0.120 58.211 58.200 -0.182 0.000 0.928 271 S CB -0.799 62.069 63.200 -0.552 0.000 0.781 271 S HN 1.594 nan 8.310 nan 0.000 0.518 272 G N 1.389 110.205 108.800 0.026 0.000 2.379 272 G HA2 0.061 4.022 3.960 0.000 0.000 0.297 272 G HA3 0.061 4.022 3.960 0.000 0.000 0.297 272 G C 1.063 176.004 174.900 0.068 0.000 1.004 272 G CA 0.536 45.665 45.100 0.049 0.000 0.921 272 G HN 1.806 nan 8.290 nan 0.000 0.511 273 G N -2.134 106.688 108.800 0.036 0.000 2.213 273 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 273 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 273 G C 0.465 175.381 174.900 0.026 0.000 0.991 273 G CA 0.780 45.910 45.100 0.050 0.000 0.629 273 G HN 1.086 nan 8.290 nan 0.000 0.517 274 Q N 1.243 121.047 119.800 0.007 0.000 2.454 274 Q HA 0.489 4.829 4.340 0.000 0.000 0.247 274 Q C 1.157 177.121 176.000 -0.059 0.000 1.028 274 Q CA 0.395 56.191 55.803 -0.011 0.000 0.910 274 Q CB 0.758 29.473 28.738 -0.039 0.000 1.276 274 Q HN 0.700 nan 8.270 nan 0.000 0.489 275 S N 0.413 116.090 115.700 -0.039 0.000 2.608 275 S HA 0.022 4.492 4.470 0.000 0.000 0.261 275 S C 0.702 175.258 174.600 -0.074 0.000 1.314 275 S CA -0.538 57.636 58.200 -0.042 0.000 0.992 275 S CB 0.793 63.984 63.200 -0.014 0.000 0.935 275 S HN 0.661 nan 8.310 nan 0.000 0.564 276 E N 0.554 120.718 120.200 -0.060 0.000 2.058 276 E HA -0.224 4.126 4.350 0.000 0.000 0.194 276 E C 1.892 178.452 176.600 -0.067 0.000 0.997 276 E CA 1.595 57.950 56.400 -0.075 0.000 0.801 276 E CB -0.202 29.477 29.700 -0.034 0.000 0.746 276 E HN 0.807 nan 8.360 nan 0.000 0.450 277 E N 1.016 121.205 120.200 -0.018 0.000 2.072 277 E HA -0.207 4.143 4.350 0.000 0.000 0.191 277 E C 1.896 178.506 176.600 0.016 0.000 0.985 277 E CA 1.332 57.745 56.400 0.021 0.000 0.801 277 E CB -0.001 29.729 29.700 0.050 0.000 0.750 277 E HN 0.267 nan 8.360 nan 0.000 0.452 278 E N -0.386 119.823 120.200 0.016 0.000 2.058 278 E HA -0.237 4.113 4.350 0.000 0.000 0.194 278 E C 1.945 178.550 176.600 0.008 0.000 0.997 278 E CA 1.215 57.644 56.400 0.048 0.000 0.801 278 E CB -0.251 29.489 29.700 0.067 0.000 0.746 278 E HN 0.293 nan 8.360 nan 0.000 0.450 279 A N 0.465 123.245 122.820 -0.067 0.000 1.908 279 A HA -0.186 4.134 4.320 0.000 0.000 0.218 279 A C 2.382 179.979 177.584 0.022 0.000 1.181 279 A CA 1.971 53.941 52.037 -0.112 0.000 0.627 279 A CB -0.592 18.130 19.000 -0.463 0.000 0.818 279 A HN 0.315 nan 8.150 nan 0.000 0.445 280 S N -0.202 115.481 115.700 -0.028 0.000 2.355 280 S HA -0.068 4.402 4.470 0.000 0.000 0.222 280 S C 1.813 176.409 174.600 -0.007 0.000 1.031 280 S CA 1.386 59.529 58.200 -0.095 0.000 0.993 280 S CB -0.480 62.492 63.200 -0.380 0.000 0.859 280 S HN 0.543 nan 8.310 nan 0.000 0.453 281 I N 2.204 122.789 120.570 0.026 0.000 2.226 281 I HA -0.201 3.969 4.170 0.000 0.000 0.245 281 I C 2.139 178.212 176.117 -0.072 0.000 1.100 281 I CA 0.889 62.167 61.300 -0.038 0.000 1.374 281 I CB -0.445 37.382 38.000 -0.288 0.000 1.057 281 I HN 0.233 nan 8.210 nan 0.000 0.413 282 N N 0.763 119.456 118.700 -0.012 0.000 2.142 282 N HA -0.147 4.593 4.740 0.000 0.000 0.186 282 N C 1.825 177.328 175.510 -0.011 0.000 1.023 282 N CA 1.089 54.159 53.050 0.034 0.000 0.852 282 N CB -0.424 38.089 38.487 0.043 0.000 0.998 282 N HN 0.200 nan 8.380 nan 0.000 0.424 283 L N 1.611 122.842 121.223 0.012 0.000 2.131 283 L HA -0.090 4.250 4.340 0.000 0.000 0.210 283 L C 1.744 178.646 176.870 0.055 0.000 1.092 283 L CA 1.603 56.462 54.840 0.030 0.000 0.759 283 L CB -0.975 41.159 42.059 0.125 0.000 0.903 283 L HN 0.111 nan 8.230 nan 0.000 0.435 284 N N -0.361 118.375 118.700 0.060 0.000 2.106 284 N HA -0.134 4.606 4.740 0.000 0.000 0.188 284 N C 1.837 177.382 175.510 0.057 0.000 1.029 284 N CA 1.531 54.629 53.050 0.080 0.000 0.848 284 N CB -0.232 38.332 38.487 0.128 0.000 1.007 284 N HN 0.444 nan 8.380 nan 0.000 0.423 285 A N 0.383 123.227 122.820 0.039 0.000 1.933 285 A HA -0.051 4.270 4.320 0.000 0.000 0.218 285 A C 2.264 179.869 177.584 0.034 0.000 1.175 285 A CA 0.982 53.044 52.037 0.041 0.000 0.628 285 A CB -0.742 18.298 19.000 0.067 0.000 0.814 285 A HN 0.414 nan 8.150 nan 0.000 0.444 286 I N -0.026 120.557 120.570 0.022 0.000 2.226 286 I HA -0.246 3.924 4.170 0.000 0.000 0.245 286 I C 2.038 178.203 176.117 0.080 0.000 1.100 286 I CA 1.133 62.452 61.300 0.031 0.000 1.374 286 I CB -0.336 37.652 38.000 -0.021 0.000 1.057 286 I HN 0.364 nan 8.210 nan 0.000 0.413 287 N N 0.747 119.499 118.700 0.087 0.000 2.459 287 N HA -0.096 4.644 4.740 0.000 0.000 0.181 287 N C 1.388 176.935 175.510 0.061 0.000 1.046 287 N CA 0.866 53.971 53.050 0.091 0.000 0.904 287 N CB 0.117 38.662 38.487 0.096 0.000 0.964 287 N HN 0.429 nan 8.380 nan 0.000 0.444 288 K N 0.114 120.542 120.400 0.048 0.000 2.393 288 K HA 0.102 4.422 4.320 0.000 0.000 0.193 288 K C 0.484 177.096 176.600 0.021 0.000 1.026 288 K CA -0.243 56.063 56.287 0.032 0.000 1.064 288 K CB 0.386 32.904 32.500 0.029 0.000 0.833 288 K HN 0.023 nan 8.250 nan 0.000 0.521 289 C N 2.813 122.127 119.300 0.023 0.000 2.590 289 C HA 0.044 4.504 4.460 0.000 0.000 0.411 289 C C -1.043 173.945 174.990 -0.003 0.000 1.420 289 C CA -1.544 57.476 59.018 0.004 0.000 1.643 289 C CB 0.369 28.112 27.740 0.005 0.000 2.528 289 C HN 0.317 nan 8.230 nan 0.000 0.606 290 P HA -0.111 nan 4.420 nan 0.000 0.217 290 P C 0.324 177.607 177.300 -0.029 0.000 1.148 290 P CA 1.112 64.198 63.100 -0.022 0.000 0.828 290 P CB -0.088 31.595 31.700 -0.029 0.000 0.783 291 L N -1.102 120.100 121.223 -0.035 0.000 2.492 291 L HA -0.033 4.307 4.340 0.000 0.000 0.280 291 L C 0.842 177.687 176.870 -0.042 0.000 1.240 291 L CA -0.658 54.160 54.840 -0.038 0.000 0.831 291 L CB -0.325 41.715 42.059 -0.032 0.000 1.100 291 L HN -0.071 nan 8.230 nan 0.000 0.505 292 L N 2.479 123.660 121.223 -0.069 0.000 2.360 292 L HA 0.178 4.518 4.340 0.000 0.000 0.276 292 L C -0.486 176.266 176.870 -0.196 0.000 1.121 292 L CA 0.318 55.088 54.840 -0.116 0.000 0.845 292 L CB 0.409 42.392 42.059 -0.127 0.000 1.143 292 L HN 0.379 nan 8.230 nan 0.000 0.452 293 K N 6.743 127.004 120.400 -0.232 0.000 2.507 293 K HA 0.408 4.728 4.320 0.000 0.000 0.253 293 K C -1.818 174.432 176.600 -0.583 0.000 0.969 293 K CA -1.133 54.898 56.287 -0.426 0.000 0.908 293 K CB 1.219 33.707 32.500 -0.020 0.000 1.127 293 K HN 0.399 nan 8.250 nan 0.000 0.437 294 P HA -0.054 nan 4.420 nan 0.000 0.242 294 P C -0.850 176.077 177.300 -0.621 0.000 1.197 294 P CA 0.330 62.945 63.100 -0.808 0.000 0.765 294 P CB 0.203 31.396 31.700 -0.845 0.000 0.936 295 W N -0.649 120.611 121.300 -0.067 0.000 2.962 295 W HA 0.680 5.340 4.660 0.000 0.000 0.341 295 W C -0.610 175.860 176.519 -0.082 0.000 1.155 295 W CA -1.728 55.562 57.345 -0.093 0.000 1.165 295 W CB 0.927 30.311 29.460 -0.126 0.000 1.435 295 W HN -0.225 nan 8.180 nan 0.000 0.546 296 A N 2.283 125.204 122.820 0.169 0.000 2.511 296 A HA 0.488 4.808 4.320 0.000 0.000 0.242 296 A C -0.579 177.052 177.584 0.078 0.000 1.069 296 A CA 0.017 52.099 52.037 0.075 0.000 0.763 296 A CB 0.220 19.206 19.000 -0.024 0.000 1.001 296 A HN 0.643 nan 8.150 nan 0.000 0.498 297 L N 3.265 124.552 121.223 0.106 0.000 2.366 297 L HA 0.410 4.750 4.340 0.000 0.000 0.266 297 L C 0.473 177.431 176.870 0.147 0.000 1.010 297 L CA -0.163 54.764 54.840 0.145 0.000 0.879 297 L CB 1.208 43.450 42.059 0.306 0.000 1.228 297 L HN 0.922 nan 8.230 nan 0.000 0.439 298 T N 1.638 116.216 114.554 0.040 0.000 2.598 298 T HA 0.679 5.029 4.350 0.000 0.000 0.254 298 T C -1.145 173.573 174.700 0.031 0.000 0.889 298 T CA -0.329 61.782 62.100 0.019 0.000 1.091 298 T CB 1.120 69.857 68.868 -0.218 0.000 1.437 298 T HN 0.211 nan 8.240 nan 0.000 0.542 299 F N 0.042 119.846 119.950 -0.243 0.000 2.561 299 F HA 0.836 5.363 4.527 0.000 0.000 0.321 299 F C -0.061 175.533 175.800 -0.343 0.000 1.065 299 F CA -1.151 56.541 58.000 -0.513 0.000 0.934 299 F CB 1.804 40.068 39.000 -1.226 0.000 1.215 299 F HN 0.355 nan 8.300 nan 0.000 0.471 300 S N 2.091 117.745 115.700 -0.076 0.000 2.317 300 S HA 0.410 4.880 4.470 0.000 0.000 0.144 300 S C -1.863 172.950 174.600 0.356 0.000 1.660 300 S CA -0.394 57.850 58.200 0.073 0.000 1.273 300 S CB -0.599 62.630 63.200 0.048 0.000 1.330 300 S HN 0.505 nan 8.310 nan 0.000 0.395 301 Y N 1.174 121.658 120.300 0.307 0.000 2.320 301 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 301 Y C 1.256 177.248 175.900 0.154 0.000 1.055 301 Y CA -0.702 57.525 58.100 0.211 0.000 1.143 301 Y CB 1.310 39.877 38.460 0.177 0.000 1.193 301 Y HN 0.495 nan 8.280 nan 0.000 0.477 302 G N 2.683 111.637 108.800 0.256 0.000 2.728 302 G HA2 0.007 3.967 3.960 0.000 0.000 0.223 302 G HA3 0.007 3.967 3.960 0.000 0.000 0.223 302 G C 1.432 176.401 174.900 0.115 0.000 1.379 302 G CA -0.146 45.046 45.100 0.153 0.000 0.870 302 G HN 0.536 nan 8.290 nan 0.000 0.591 303 R N 0.657 121.198 120.500 0.067 0.000 2.081 303 R HA 0.021 4.361 4.340 0.000 0.000 0.235 303 R C 2.701 179.006 176.300 0.009 0.000 1.131 303 R CA 1.237 57.357 56.100 0.033 0.000 0.960 303 R CB -0.338 29.965 30.300 0.005 0.000 0.856 303 R HN 0.334 nan 8.270 nan 0.000 0.436 304 A N 0.181 122.963 122.820 -0.064 0.000 2.248 304 A HA -0.019 4.301 4.320 0.000 0.000 0.210 304 A C 1.713 179.301 177.584 0.006 0.000 1.174 304 A CA 0.868 52.822 52.037 -0.137 0.000 0.750 304 A CB -0.091 18.594 19.000 -0.525 0.000 0.780 304 A HN 0.230 nan 8.150 nan 0.000 0.478 305 L N -2.248 119.045 121.223 0.117 0.000 2.781 305 L HA 0.120 4.460 4.340 0.000 0.000 0.245 305 L C 1.917 178.917 176.870 0.218 0.000 1.118 305 L CA 0.305 55.261 54.840 0.194 0.000 0.918 305 L CB 0.275 42.513 42.059 0.300 0.000 1.246 305 L HN 0.402 nan 8.230 nan 0.000 0.526 306 Q N -0.992 118.897 119.800 0.149 0.000 2.245 306 Q HA 0.227 4.567 4.340 0.000 0.000 0.236 306 Q C 2.108 178.193 176.000 0.142 0.000 0.842 306 Q CA 0.516 56.416 55.803 0.162 0.000 0.945 306 Q CB 0.695 29.539 28.738 0.177 0.000 1.122 306 Q HN 0.379 nan 8.270 nan 0.000 0.506 307 A N 1.392 124.267 122.820 0.092 0.000 1.852 307 A HA -0.280 4.040 4.320 0.000 0.000 0.217 307 A C 2.220 179.850 177.584 0.077 0.000 1.215 307 A CA 2.355 54.431 52.037 0.064 0.000 0.641 307 A CB -0.889 18.130 19.000 0.032 0.000 0.838 307 A HN 0.268 nan 8.150 nan 0.000 0.450 308 S N -0.414 115.334 115.700 0.080 0.000 2.382 308 S HA 0.016 4.486 4.470 0.000 0.000 0.228 308 S C 2.254 176.928 174.600 0.123 0.000 1.027 308 S CA 1.178 59.429 58.200 0.085 0.000 0.991 308 S CB -0.504 62.739 63.200 0.072 0.000 0.823 308 S HN 0.837 nan 8.310 nan 0.000 0.469 309 A N 1.358 124.275 122.820 0.161 0.000 1.877 309 A HA -0.028 4.293 4.320 0.000 0.000 0.216 309 A C 2.117 179.859 177.584 0.263 0.000 1.186 309 A CA 1.289 53.453 52.037 0.211 0.000 0.620 309 A CB -0.764 18.375 19.000 0.231 0.000 0.822 309 A HN 0.411 nan 8.150 nan 0.000 0.443 310 L N -0.094 121.268 121.223 0.232 0.000 2.042 310 L HA -0.163 4.177 4.340 0.000 0.000 0.210 310 L C 2.385 179.358 176.870 0.172 0.000 1.076 310 L CA 2.592 57.542 54.840 0.184 0.000 0.749 310 L CB -0.407 41.673 42.059 0.035 0.000 0.893 310 L HN 0.472 nan 8.230 nan 0.000 0.432 311 K N -0.962 119.505 120.400 0.112 0.000 2.057 311 K HA -0.153 4.167 4.320 0.000 0.000 0.207 311 K C 1.988 178.643 176.600 0.090 0.000 1.049 311 K CA 1.271 57.598 56.287 0.067 0.000 0.931 311 K CB -0.229 32.300 32.500 0.047 0.000 0.714 311 K HN 0.424 nan 8.250 nan 0.000 0.440 312 A N 0.382 123.285 122.820 0.139 0.000 1.969 312 A HA -0.174 4.146 4.320 0.000 0.000 0.218 312 A C 1.841 179.557 177.584 0.220 0.000 1.169 312 A CA 1.297 53.424 52.037 0.149 0.000 0.635 312 A CB -0.878 18.213 19.000 0.152 0.000 0.810 312 A HN 0.718 nan 8.150 nan 0.000 0.445 313 W N 0.330 121.672 121.300 0.070 0.000 2.379 313 W HA 0.114 4.774 4.660 0.000 0.000 0.307 313 W C 1.646 178.200 176.519 0.058 0.000 1.200 313 W CA 1.771 59.175 57.345 0.098 0.000 1.297 313 W CB -0.711 28.830 29.460 0.135 0.000 1.140 313 W HN 0.666 nan 8.180 nan 0.000 0.507 314 G N -0.030 108.669 108.800 -0.167 0.000 2.200 314 G HA2 -0.162 3.798 3.960 0.000 0.000 0.267 314 G HA3 -0.162 3.798 3.960 0.000 0.000 0.267 314 G C 1.303 175.746 174.900 -0.762 0.000 0.993 314 G CA 1.282 46.158 45.100 -0.373 0.000 0.701 314 G HN 1.582 nan 8.290 nan 0.000 0.524 315 G N -1.599 106.140 108.800 -1.768 0.000 2.143 315 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 315 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 315 G C 0.135 174.560 174.900 -0.791 0.000 0.991 315 G CA 1.055 45.070 45.100 -1.808 0.000 0.689 315 G HN 1.088 nan 8.290 nan 0.000 0.522 316 K N 0.126 120.208 120.400 -0.530 0.000 2.307 316 K HA 0.426 4.746 4.320 0.000 0.000 0.263 316 K C 1.193 177.918 176.600 0.208 0.000 0.973 316 K CA -0.792 55.436 56.287 -0.098 0.000 0.846 316 K CB 1.546 34.004 32.500 -0.070 0.000 1.100 316 K HN 0.063 nan 8.250 nan 0.000 0.438 317 K N 1.710 122.178 120.400 0.113 0.000 2.160 317 K HA -0.218 4.102 4.320 0.000 0.000 0.206 317 K C 0.804 177.568 176.600 0.273 0.000 1.047 317 K CA 1.678 58.086 56.287 0.200 0.000 0.930 317 K CB 0.133 32.596 32.500 -0.061 0.000 0.720 317 K HN 0.501 nan 8.250 nan 0.000 0.450 318 E N 0.524 120.822 120.200 0.163 0.000 2.265 318 E HA -0.123 4.227 4.350 0.000 0.000 0.196 318 E C 0.734 177.435 176.600 0.168 0.000 0.996 318 E CA 0.916 57.399 56.400 0.137 0.000 0.832 318 E CB -0.216 29.532 29.700 0.081 0.000 0.756 318 E HN 0.396 nan 8.360 nan 0.000 0.491 319 N N 0.244 119.082 118.700 0.231 0.000 2.314 319 N HA 0.058 4.798 4.740 0.000 0.000 0.200 319 N C 1.108 176.791 175.510 0.289 0.000 1.135 319 N CA -0.294 52.900 53.050 0.241 0.000 0.835 319 N CB 0.166 38.802 38.487 0.248 0.000 0.989 319 N HN 0.034 nan 8.380 nan 0.000 0.478 320 L N 1.688 123.093 121.223 0.303 0.000 1.963 320 L HA -0.262 4.078 4.340 0.000 0.000 0.220 320 L C 1.950 178.895 176.870 0.125 0.000 1.076 320 L CA 1.923 56.896 54.840 0.221 0.000 0.772 320 L CB -0.227 41.961 42.059 0.215 0.000 0.892 320 L HN -0.018 nan 8.230 nan 0.000 0.435 321 K N -0.073 120.395 120.400 0.113 0.000 2.097 321 K HA -0.047 4.273 4.320 0.000 0.000 0.206 321 K C 2.123 178.775 176.600 0.088 0.000 1.049 321 K CA 1.399 57.735 56.287 0.082 0.000 0.933 321 K CB -0.912 31.631 32.500 0.071 0.000 0.717 321 K HN 0.543 nan 8.250 nan 0.000 0.442 322 A N 1.541 124.426 122.820 0.108 0.000 1.877 322 A HA -0.078 4.242 4.320 0.000 0.000 0.216 322 A C 2.451 180.107 177.584 0.121 0.000 1.186 322 A CA 2.103 54.203 52.037 0.105 0.000 0.620 322 A CB -0.625 18.442 19.000 0.111 0.000 0.822 322 A HN 0.296 nan 8.150 nan 0.000 0.443 323 A N -0.644 122.270 122.820 0.157 0.000 1.873 323 A HA -0.204 4.116 4.320 0.000 0.000 0.215 323 A C 2.122 179.790 177.584 0.139 0.000 1.186 323 A CA 1.621 53.764 52.037 0.175 0.000 0.616 323 A CB -0.680 18.462 19.000 0.238 0.000 0.823 323 A HN 0.639 nan 8.150 nan 0.000 0.442 324 Q N -1.008 118.851 119.800 0.099 0.000 2.135 324 Q HA -0.258 4.083 4.340 0.000 0.000 0.204 324 Q C 2.056 178.128 176.000 0.120 0.000 0.981 324 Q CA 1.675 57.544 55.803 0.110 0.000 0.856 324 Q CB -0.196 28.576 28.738 0.057 0.000 0.902 324 Q HN 0.735 nan 8.270 nan 0.000 0.425 325 E N 0.939 121.189 120.200 0.082 0.000 2.110 325 E HA -0.201 4.149 4.350 0.000 0.000 0.193 325 E C 1.705 178.334 176.600 0.049 0.000 0.988 325 E CA 1.152 57.583 56.400 0.051 0.000 0.804 325 E CB 0.097 29.826 29.700 0.048 0.000 0.745 325 E HN 0.230 nan 8.360 nan 0.000 0.458 326 E N -0.549 119.703 120.200 0.086 0.000 2.072 326 E HA -0.180 4.170 4.350 0.000 0.000 0.191 326 E C 1.957 178.614 176.600 0.094 0.000 0.985 326 E CA 1.059 57.510 56.400 0.085 0.000 0.801 326 E CB -0.648 29.118 29.700 0.111 0.000 0.750 326 E HN 0.449 nan 8.360 nan 0.000 0.452 327 Y N 1.712 122.020 120.300 0.014 0.000 2.181 327 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 327 Y C 2.194 178.083 175.900 -0.017 0.000 1.146 327 Y CA 1.006 59.103 58.100 -0.004 0.000 1.164 327 Y CB -0.494 37.951 38.460 -0.025 0.000 0.982 327 Y HN -0.203 nan 8.280 nan 0.000 0.515 328 V N 1.051 120.780 119.914 -0.308 0.000 2.407 328 V HA -0.311 3.809 4.120 0.000 0.000 0.248 328 V C 2.334 178.275 176.094 -0.256 0.000 1.055 328 V CA 2.315 64.388 62.300 -0.377 0.000 1.049 328 V CB -0.618 31.110 31.823 -0.159 0.000 0.662 328 V HN 0.347 nan 8.190 nan 0.000 0.455 329 K N -0.426 119.890 120.400 -0.140 0.000 2.097 329 K HA -0.122 4.198 4.320 0.000 0.000 0.205 329 K C 2.388 178.910 176.600 -0.129 0.000 1.050 329 K CA 0.960 57.192 56.287 -0.091 0.000 0.938 329 K CB -0.149 32.334 32.500 -0.028 0.000 0.718 329 K HN 0.271 nan 8.250 nan 0.000 0.442 330 R N 0.258 120.667 120.500 -0.152 0.000 2.119 330 R HA 0.048 4.388 4.340 0.000 0.000 0.222 330 R C 2.107 178.238 176.300 -0.282 0.000 1.088 330 R CA 1.050 57.044 56.100 -0.177 0.000 0.984 330 R CB -0.810 29.442 30.300 -0.080 0.000 0.884 330 R HN 0.190 nan 8.270 nan 0.000 0.447 331 A N 1.088 123.700 122.820 -0.347 0.000 1.898 331 A HA -0.064 4.256 4.320 0.000 0.000 0.216 331 A C 2.301 179.740 177.584 -0.241 0.000 1.181 331 A CA 1.018 52.852 52.037 -0.338 0.000 0.620 331 A CB -0.486 18.223 19.000 -0.486 0.000 0.819 331 A HN 0.182 nan 8.150 nan 0.000 0.442 332 L N -0.888 120.213 121.223 -0.203 0.000 2.056 332 L HA -0.135 4.206 4.340 0.000 0.000 0.207 332 L C 3.093 179.880 176.870 -0.139 0.000 1.078 332 L CA 0.921 55.688 54.840 -0.121 0.000 0.749 332 L CB -0.539 41.474 42.059 -0.076 0.000 0.901 332 L HN 0.423 nan 8.230 nan 0.000 0.433 333 A N 0.379 123.063 122.820 -0.226 0.000 1.877 333 A HA -0.207 4.113 4.320 0.000 0.000 0.216 333 A C 2.060 179.286 177.584 -0.596 0.000 1.186 333 A CA 1.906 53.669 52.037 -0.456 0.000 0.620 333 A CB -0.565 18.078 19.000 -0.596 0.000 0.822 333 A HN 0.441 nan 8.150 nan 0.000 0.443 334 N N -0.252 118.120 118.700 -0.547 0.000 2.331 334 N HA -0.091 4.649 4.740 0.000 0.000 0.180 334 N C 1.943 177.286 175.510 -0.279 0.000 1.019 334 N CA 1.257 53.940 53.050 -0.611 0.000 0.881 334 N CB -0.269 37.474 38.487 -1.239 0.000 0.972 334 N HN 0.489 nan 8.380 nan 0.000 0.435 335 S N 0.911 116.535 115.700 -0.126 0.000 2.382 335 S HA 0.042 4.512 4.470 0.000 0.000 0.228 335 S C 1.987 176.623 174.600 0.060 0.000 1.027 335 S CA 0.592 58.849 58.200 0.096 0.000 0.991 335 S CB -0.067 63.170 63.200 0.063 0.000 0.823 335 S HN 0.201 nan 8.310 nan 0.000 0.469 336 L N 0.887 122.121 121.223 0.018 0.000 2.109 336 L HA 0.038 4.378 4.340 0.000 0.000 0.207 336 L C 2.916 179.840 176.870 0.091 0.000 1.086 336 L CA 0.996 55.881 54.840 0.075 0.000 0.760 336 L CB -0.635 41.513 42.059 0.148 0.000 0.910 336 L HN 0.390 nan 8.230 nan 0.000 0.437 337 A N 0.174 123.012 122.820 0.030 0.000 1.877 337 A HA -0.272 4.048 4.320 0.000 0.000 0.216 337 A C 2.321 179.958 177.584 0.089 0.000 1.186 337 A CA 1.731 53.799 52.037 0.052 0.000 0.620 337 A CB -1.253 17.700 19.000 -0.079 0.000 0.822 337 A HN 0.703 nan 8.150 nan 0.000 0.443 338 C N -1.366 118.004 119.300 0.117 0.000 2.503 338 C HA 0.200 4.660 4.460 0.000 0.000 0.285 338 C C 1.567 176.618 174.990 0.101 0.000 1.473 338 C CA 0.578 59.682 59.018 0.143 0.000 1.708 338 C CB -1.796 26.058 27.740 0.190 0.000 1.638 338 C HN 0.626 nan 8.230 nan 0.000 0.585 339 Q N -0.044 119.809 119.800 0.087 0.000 2.140 339 Q HA 0.270 4.610 4.340 0.000 0.000 0.227 339 Q C 1.396 177.435 176.000 0.065 0.000 0.798 339 Q CA 0.441 56.284 55.803 0.068 0.000 0.987 339 Q CB 0.863 29.637 28.738 0.058 0.000 1.161 339 Q HN 0.706 nan 8.270 nan 0.000 0.480 340 G N 2.363 111.210 108.800 0.079 0.000 2.198 340 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 340 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 340 G C 0.321 175.261 174.900 0.066 0.000 1.042 340 G CA 0.599 45.742 45.100 0.072 0.000 0.791 340 G HN 0.254 nan 8.290 nan 0.000 0.502 341 K N -0.980 119.471 120.400 0.086 0.000 2.537 341 K HA 0.274 4.594 4.320 0.000 0.000 0.206 341 K C -0.057 176.607 176.600 0.106 0.000 1.041 341 K CA -0.571 55.758 56.287 0.072 0.000 1.090 341 K CB 0.791 33.327 32.500 0.059 0.000 0.833 341 K HN 0.370 nan 8.250 nan 0.000 0.493 342 Y N 2.039 122.332 120.300 -0.013 0.000 2.320 342 Y HA 0.194 4.744 4.550 0.000 0.000 0.334 342 Y C -0.155 175.726 175.900 -0.032 0.000 1.055 342 Y CA -0.817 57.268 58.100 -0.024 0.000 1.143 342 Y CB 1.088 39.530 38.460 -0.031 0.000 1.193 342 Y HN -0.009 nan 8.280 nan 0.000 0.477 343 T N 5.744 119.813 114.554 -0.809 0.000 2.770 343 T HA 0.556 4.906 4.350 0.000 0.000 0.283 343 T C -2.335 171.818 174.700 -0.912 0.000 0.988 343 T CA -1.936 59.791 62.100 -0.621 0.000 0.957 343 T CB 1.120 69.791 68.868 -0.329 0.000 0.930 343 T HN 0.476 nan 8.240 nan 0.000 0.443 360 N N 2.051 120.689 118.700 -0.104 0.000 2.515 360 N HA -0.014 4.727 4.740 0.000 0.000 0.185 360 N C 0.999 176.534 175.510 0.042 0.000 1.109 360 N CA 0.644 53.661 53.050 -0.056 0.000 0.903 360 N CB -0.318 38.049 38.487 -0.200 0.000 0.969 360 N HN 0.613 nan 8.380 nan 0.000 0.450 361 H N -0.265 118.908 119.070 0.171 0.000 2.559 361 H HA 0.236 4.792 4.556 0.000 0.000 0.273 361 H C 1.225 176.639 175.328 0.143 0.000 1.000 361 H CA 0.847 56.976 56.048 0.136 0.000 1.195 361 H CB 0.039 29.852 29.762 0.086 0.000 1.368 361 H HN 0.506 nan 8.280 nan 0.000 0.592 362 A N 0.073 123.050 122.820 0.262 0.000 2.238 362 A HA 0.119 4.439 4.320 0.000 0.000 0.208 362 A C -0.088 177.433 177.584 -0.105 0.000 1.177 362 A CA 0.076 52.156 52.037 0.072 0.000 0.804 362 A CB -0.193 18.804 19.000 -0.005 0.000 0.823 362 A HN 0.113 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.347 120.300 0.078 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 363 Y CB 0.000 38.495 38.460 0.057 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758