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 3q2k_1_A DATA FIRST_RESID 5 DATA SEQUENCE PITDRKIRFG LVGCGRISKN HIGAIAQHGD RAELVEICDT NPEALQAAEA DATA SEQUENCE ATGARPFSSL SDMLAQGNAD ALVLATPSGL HPWQAIEVAQ AGRHVVSEKP DATA SEQUENCE MATRWEDGKR MVKACDEAGV RLFVVKQNRR NATLQLVKKA IEQGRFGRIY DATA SEQUENCE MVTVNVFWTR PQEYYDAARW RGKWEWDGGA FMNQASHYVD LLDWLVGPVE DATA SEQUENCE SVYAYTATLA RRIEAEDTGV AALRWRHGAM GSINVTMLTY PQNLEGSITI DATA SEQUENCE LGEKGTVRVG GVAVNRIDEW KFAEPHPDDD KIREANYETT SVYGFGHPLY DATA SEQUENCE YDNVINCLRG DCEPETDGRE GLQSLALLTA IYRSARDGVR IPLPLD 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.304 177.300 0.006 0.000 1.155 5 P CA 0.000 63.107 63.100 0.011 0.000 0.800 5 P CB 0.000 31.706 31.700 0.009 0.000 0.726 6 I N 1.432 121.996 120.570 -0.011 0.000 2.371 6 I HA 0.303 4.475 4.170 0.003 0.000 0.282 6 I C 0.902 177.013 176.117 -0.009 0.000 1.031 6 I CA -0.240 61.054 61.300 -0.010 0.000 1.180 6 I CB 1.667 39.651 38.000 -0.026 0.000 1.336 6 I HN 0.535 nan 8.210 nan 0.000 0.467 7 T N -1.308 113.245 114.554 -0.001 0.000 2.969 7 T HA 0.137 4.489 4.350 0.003 0.000 0.250 7 T C 0.700 175.402 174.700 0.005 0.000 1.021 7 T CA 0.081 62.182 62.100 0.002 0.000 1.003 7 T CB 0.014 68.885 68.868 0.004 0.000 1.040 7 T HN 0.391 nan 8.240 nan 0.000 0.492 8 D N 1.424 121.827 120.400 0.004 0.000 2.368 8 D HA 0.270 4.911 4.640 0.003 0.000 0.218 8 D C 0.673 176.977 176.300 0.007 0.000 1.112 8 D CA -0.297 53.706 54.000 0.006 0.000 0.834 8 D CB 0.482 41.286 40.800 0.006 0.000 0.953 8 D HN 0.581 nan 8.370 nan 0.000 0.505 9 R N -1.520 118.983 120.500 0.006 0.000 2.844 9 R HA 0.453 4.795 4.340 0.003 0.000 0.264 9 R C -1.084 175.221 176.300 0.009 0.000 1.077 9 R CA -1.071 55.034 56.100 0.008 0.000 0.953 9 R CB 1.162 31.466 30.300 0.006 0.000 1.272 9 R HN -0.289 nan 8.270 nan 0.000 0.447 10 K N 0.996 121.404 120.400 0.014 0.000 2.298 10 K HA 0.249 4.571 4.320 0.003 0.000 0.280 10 K C 0.148 176.751 176.600 0.004 0.000 1.032 10 K CA -0.638 55.663 56.287 0.023 0.000 0.958 10 K CB 0.565 33.088 32.500 0.038 0.000 0.978 10 K HN 0.305 nan 8.250 nan 0.000 0.472 11 I N 3.243 123.811 120.570 -0.004 0.000 2.845 11 I HA -0.088 4.084 4.170 0.003 0.000 0.296 11 I C 0.642 176.698 176.117 -0.102 0.000 1.216 11 I CA 0.800 62.041 61.300 -0.098 0.000 1.438 11 I CB -0.235 37.663 38.000 -0.169 0.000 1.342 11 I HN 0.462 nan 8.210 nan 0.000 0.577 12 R N 5.695 126.092 120.500 -0.172 0.000 2.246 12 R HA 0.459 4.801 4.340 0.003 0.000 0.332 12 R C -1.031 175.157 176.300 -0.187 0.000 0.974 12 R CA -0.457 55.586 56.100 -0.096 0.000 0.837 12 R CB 0.962 31.244 30.300 -0.030 0.000 1.145 12 R HN 0.284 nan 8.270 nan 0.000 0.467 13 F N 0.356 120.344 119.950 0.062 0.000 2.425 13 F HA 0.560 5.089 4.527 0.003 0.000 0.331 13 F C 1.076 176.918 175.800 0.070 0.000 1.085 13 F CA -0.331 57.715 58.000 0.076 0.000 1.028 13 F CB 2.088 41.141 39.000 0.088 0.000 1.177 13 F HN 0.467 nan 8.300 nan 0.000 0.487 14 G N 2.034 111.008 108.800 0.290 0.000 2.482 14 G HA2 0.611 4.573 3.960 0.003 0.000 0.317 14 G HA3 0.611 4.573 3.960 0.003 0.000 0.317 14 G C -2.360 172.648 174.900 0.181 0.000 1.241 14 G CA -0.652 44.562 45.100 0.190 0.000 0.967 14 G HN 0.568 nan 8.290 nan 0.000 0.482 15 L N 2.064 123.358 121.223 0.118 0.000 2.356 15 L HA 0.698 5.040 4.340 0.003 0.000 0.277 15 L C -0.821 176.070 176.870 0.035 0.000 0.996 15 L CA -0.750 54.122 54.840 0.054 0.000 0.822 15 L CB 2.197 44.272 42.059 0.026 0.000 1.256 15 L HN 0.272 nan 8.230 nan 0.000 0.413 16 V N 5.004 124.920 119.914 0.003 0.000 2.304 16 V HA 0.828 4.950 4.120 0.003 0.000 0.269 16 V C 0.530 176.606 176.094 -0.030 0.000 1.036 16 V CA 0.108 62.407 62.300 -0.001 0.000 0.840 16 V CB 0.291 32.115 31.823 0.002 0.000 1.036 16 V HN 1.090 nan 8.190 nan 0.000 0.466 17 G N 3.314 112.100 108.800 -0.022 0.000 3.152 17 G HA2 -0.104 3.858 3.960 0.003 0.000 0.666 17 G HA3 -0.104 3.858 3.960 0.003 0.000 0.666 17 G C -0.515 174.373 174.900 -0.020 0.000 1.205 17 G CA -0.672 44.407 45.100 -0.036 0.000 1.178 17 G HN 0.689 nan 8.290 nan 0.000 0.510 18 C N 3.173 122.470 119.300 -0.005 0.000 2.447 18 C HA 0.690 5.151 4.460 0.003 0.000 0.402 18 C C 1.682 176.682 174.990 0.017 0.000 1.356 18 C CA 0.283 59.306 59.018 0.007 0.000 1.712 18 C CB -1.161 26.585 27.740 0.011 0.000 2.540 18 C HN 1.065 nan 8.230 nan 0.000 0.593 19 G N 0.368 109.185 108.800 0.028 0.000 2.890 19 G HA2 0.298 4.260 3.960 0.003 0.000 0.189 19 G HA3 0.298 4.260 3.960 0.003 0.000 0.189 19 G C 0.946 175.887 174.900 0.068 0.000 1.342 19 G CA -0.408 44.723 45.100 0.051 0.000 1.026 19 G HN 0.368 nan 8.290 nan 0.000 0.579 20 R N -1.251 119.306 120.500 0.096 0.000 2.117 20 R HA -0.094 4.248 4.340 0.003 0.000 0.243 20 R C 1.989 178.345 176.300 0.094 0.000 1.143 20 R CA 1.714 57.871 56.100 0.094 0.000 0.968 20 R CB -0.290 30.081 30.300 0.118 0.000 0.863 20 R HN 0.324 nan 8.270 nan 0.000 0.444 21 I N 0.858 121.499 120.570 0.118 0.000 3.860 21 I HA -0.010 4.162 4.170 0.003 0.000 0.319 21 I C 1.634 177.821 176.117 0.117 0.000 1.279 21 I CA 0.471 61.840 61.300 0.115 0.000 1.220 21 I CB 0.302 38.410 38.000 0.181 0.000 1.027 21 I HN 0.250 nan 8.210 nan 0.000 0.428 22 S N 0.800 116.559 115.700 0.098 0.000 2.382 22 S HA -0.239 4.232 4.470 0.003 0.000 0.228 22 S C 1.907 176.540 174.600 0.055 0.000 1.027 22 S CA 1.384 59.636 58.200 0.087 0.000 0.991 22 S CB -0.569 62.652 63.200 0.036 0.000 0.823 22 S HN 0.501 nan 8.310 nan 0.000 0.469 23 K N 2.168 122.581 120.400 0.021 0.000 2.209 23 K HA 0.067 4.389 4.320 0.003 0.000 0.204 23 K C 1.927 178.495 176.600 -0.053 0.000 1.048 23 K CA 1.364 57.643 56.287 -0.012 0.000 0.940 23 K CB -0.464 32.032 32.500 -0.005 0.000 0.729 23 K HN 0.519 nan 8.250 nan 0.000 0.451 24 N N 0.233 118.885 118.700 -0.080 0.000 2.331 24 N HA -0.100 4.641 4.740 0.003 0.000 0.180 24 N C 1.541 176.860 175.510 -0.318 0.000 1.019 24 N CA 0.662 53.603 53.050 -0.181 0.000 0.881 24 N CB -0.048 38.295 38.487 -0.240 0.000 0.972 24 N HN 0.344 nan 8.380 nan 0.000 0.435 25 H N 1.319 120.246 119.070 -0.238 0.000 2.333 25 H HA 0.035 4.593 4.556 0.003 0.000 0.302 25 H C 2.328 177.482 175.328 -0.291 0.000 1.075 25 H CA 0.767 56.683 56.048 -0.220 0.000 1.348 25 H CB 0.028 29.732 29.762 -0.097 0.000 1.393 25 H HN 0.147 nan 8.280 nan 0.000 0.509 26 I N 0.391 120.920 120.570 -0.070 0.000 2.091 26 I HA -0.247 3.924 4.170 0.003 0.000 0.239 26 I C 2.876 178.905 176.117 -0.147 0.000 1.061 26 I CA 1.580 62.820 61.300 -0.099 0.000 1.317 26 I CB -0.682 37.286 38.000 -0.052 0.000 1.031 26 I HN 0.250 nan 8.210 nan 0.000 0.401 27 G N 0.106 108.821 108.800 -0.143 0.000 2.442 27 G HA2 -0.235 3.727 3.960 0.003 0.000 0.219 27 G HA3 -0.235 3.727 3.960 0.003 0.000 0.219 27 G C 1.816 176.609 174.900 -0.178 0.000 1.141 27 G CA 0.883 45.890 45.100 -0.155 0.000 0.763 27 G HN 0.533 nan 8.290 nan 0.000 0.554 28 A N 0.578 123.261 122.820 -0.228 0.000 1.898 28 A HA 0.096 4.418 4.320 0.003 0.000 0.216 28 A C 2.390 179.802 177.584 -0.288 0.000 1.181 28 A CA 1.174 53.073 52.037 -0.230 0.000 0.620 28 A CB -0.292 18.549 19.000 -0.265 0.000 0.819 28 A HN 0.377 nan 8.150 nan 0.000 0.442 29 I N -0.329 119.957 120.570 -0.474 0.000 2.163 29 I HA -0.265 3.907 4.170 0.003 0.000 0.240 29 I C 3.031 179.070 176.117 -0.130 0.000 1.081 29 I CA 0.986 62.068 61.300 -0.363 0.000 1.353 29 I CB -0.431 37.334 38.000 -0.391 0.000 1.054 29 I HN 0.356 nan 8.210 nan 0.000 0.407 30 A N 0.255 122.998 122.820 -0.128 0.000 1.884 30 A HA -0.368 3.954 4.320 0.003 0.000 0.219 30 A C 2.307 179.830 177.584 -0.102 0.000 1.197 30 A CA 2.400 54.383 52.037 -0.090 0.000 0.637 30 A CB -1.057 17.886 19.000 -0.094 0.000 0.827 30 A HN 0.572 nan 8.150 nan 0.000 0.450 31 Q N -1.437 118.274 119.800 -0.147 0.000 2.248 31 Q HA -0.223 4.119 4.340 0.003 0.000 0.208 31 Q C 0.814 176.602 176.000 -0.354 0.000 0.984 31 Q CA 1.593 57.255 55.803 -0.235 0.000 0.875 31 Q CB -0.168 28.411 28.738 -0.264 0.000 0.910 31 Q HN 0.840 nan 8.270 nan 0.000 0.433 32 H N -1.571 117.455 119.070 -0.074 0.000 2.487 32 H HA 0.151 4.709 4.556 0.003 0.000 0.290 32 H C 1.360 176.679 175.328 -0.014 0.000 1.081 32 H CA 0.440 56.468 56.048 -0.032 0.000 1.116 32 H CB 0.507 30.259 29.762 -0.017 0.000 1.560 32 H HN 0.413 nan 8.280 nan 0.000 0.548 33 G N 1.516 110.328 108.800 0.021 0.000 2.605 33 G HA2 -0.286 3.675 3.960 0.003 0.000 0.222 33 G HA3 -0.286 3.675 3.960 0.003 0.000 0.222 33 G C 1.316 176.239 174.900 0.037 0.000 1.092 33 G CA 1.146 46.260 45.100 0.022 0.000 0.730 33 G HN 0.507 nan 8.290 nan 0.000 0.588 34 D N -0.570 119.854 120.400 0.040 0.000 2.349 34 D HA 0.019 4.661 4.640 0.003 0.000 0.215 34 D C 2.034 178.368 176.300 0.057 0.000 1.016 34 D CA 0.089 54.112 54.000 0.039 0.000 0.870 34 D CB -0.110 40.705 40.800 0.025 0.000 0.917 34 D HN 0.340 nan 8.370 nan 0.000 0.524 35 R N -0.304 120.249 120.500 0.089 0.000 2.446 35 R HA 0.493 4.835 4.340 0.003 0.000 0.254 35 R C 0.196 176.559 176.300 0.104 0.000 0.918 35 R CA 0.130 56.283 56.100 0.088 0.000 1.069 35 R CB 1.415 31.777 30.300 0.103 0.000 1.194 35 R HN 0.108 nan 8.270 nan 0.000 0.534 36 A N 1.421 124.319 122.820 0.131 0.000 2.606 36 A HA 0.563 4.885 4.320 0.003 0.000 0.293 36 A C -1.561 176.122 177.584 0.165 0.000 1.082 36 A CA -0.794 51.362 52.037 0.198 0.000 0.685 36 A CB 1.609 20.803 19.000 0.323 0.000 1.284 36 A HN 0.175 nan 8.150 nan 0.000 0.408 37 E N -0.078 120.244 120.200 0.203 0.000 2.407 37 E HA 0.540 4.892 4.350 0.003 0.000 0.279 37 E C -1.581 175.134 176.600 0.191 0.000 1.012 37 E CA -0.936 55.553 56.400 0.148 0.000 0.800 37 E CB 1.486 31.237 29.700 0.085 0.000 1.276 37 E HN 0.593 nan 8.360 nan 0.000 0.452 38 L N 2.959 124.257 121.223 0.124 0.000 2.312 38 L HA 0.223 4.565 4.340 0.003 0.000 0.287 38 L C -0.102 176.832 176.870 0.108 0.000 1.091 38 L CA 0.135 55.053 54.840 0.130 0.000 0.846 38 L CB 0.912 43.008 42.059 0.060 0.000 1.219 38 L HN 0.758 nan 8.230 nan 0.000 0.439 39 V N 3.415 123.406 119.914 0.128 0.000 2.599 39 V HA 0.147 4.268 4.120 0.003 0.000 0.245 39 V C 0.704 176.869 176.094 0.118 0.000 1.046 39 V CA 0.865 63.227 62.300 0.103 0.000 1.065 39 V CB -0.361 31.518 31.823 0.094 0.000 0.703 39 V HN 0.752 nan 8.190 nan 0.000 0.464 40 E N -0.414 119.877 120.200 0.153 0.000 2.367 40 E HA 0.740 5.091 4.350 0.003 0.000 0.273 40 E C -1.070 175.640 176.600 0.183 0.000 0.903 40 E CA -0.535 55.990 56.400 0.208 0.000 0.764 40 E CB 2.885 32.769 29.700 0.306 0.000 1.252 40 E HN 0.377 nan 8.360 nan 0.000 0.446 41 I N -1.960 118.730 120.570 0.199 0.000 2.994 41 I HA 0.793 4.965 4.170 0.003 0.000 0.306 41 I C -1.258 174.972 176.117 0.188 0.000 1.195 41 I CA -1.046 60.340 61.300 0.144 0.000 1.001 41 I CB 2.099 40.146 38.000 0.078 0.000 1.244 41 I HN 0.610 nan 8.210 nan 0.000 0.437 42 C N 3.423 122.799 119.300 0.125 0.000 2.701 42 C HA 0.753 5.215 4.460 0.003 0.000 0.336 42 C C -1.722 173.303 174.990 0.058 0.000 1.123 42 C CA 0.132 59.223 59.018 0.121 0.000 1.326 42 C CB 1.134 28.933 27.740 0.097 0.000 1.833 42 C HN 1.008 nan 8.230 nan 0.000 0.473 43 D N 2.415 122.845 120.400 0.050 0.000 2.706 43 D HA 0.256 4.898 4.640 0.003 0.000 0.225 43 D C 0.087 176.395 176.300 0.013 0.000 1.241 43 D CA -0.191 53.818 54.000 0.016 0.000 0.784 43 D CB 2.636 43.441 40.800 0.009 0.000 1.521 43 D HN 0.503 nan 8.370 nan 0.000 0.461 44 T N 0.803 115.352 114.554 -0.008 0.000 3.057 44 T HA 0.066 4.418 4.350 0.003 0.000 0.254 44 T C 0.567 175.260 174.700 -0.013 0.000 1.094 44 T CA 0.082 62.174 62.100 -0.013 0.000 1.088 44 T CB -0.083 68.761 68.868 -0.040 0.000 0.934 44 T HN 0.266 nan 8.240 nan 0.000 0.497 45 N N 1.521 120.213 118.700 -0.013 0.000 2.414 45 N HA 0.149 4.890 4.740 0.003 0.000 0.256 45 N C -2.207 173.302 175.510 -0.001 0.000 1.029 45 N CA -1.766 51.280 53.050 -0.007 0.000 0.948 45 N CB 2.007 40.490 38.487 -0.008 0.000 1.102 45 N HN -0.015 nan 8.380 nan 0.000 0.496 46 P HA -0.174 nan 4.420 nan 0.000 0.212 46 P C 0.817 178.117 177.300 -0.001 0.000 1.178 46 P CA 1.581 64.681 63.100 -0.000 0.000 0.915 46 P CB 0.304 32.004 31.700 -0.001 0.000 0.788 47 E N -0.476 119.723 120.200 -0.001 0.000 2.086 47 E HA -0.273 4.079 4.350 0.003 0.000 0.205 47 E C 2.051 178.651 176.600 0.001 0.000 1.027 47 E CA 1.681 58.081 56.400 -0.000 0.000 0.830 47 E CB -0.771 28.929 29.700 0.001 0.000 0.751 47 E HN 0.194 nan 8.360 nan 0.000 0.456 48 A N 0.978 123.800 122.820 0.003 0.000 1.969 48 A HA -0.135 4.187 4.320 0.003 0.000 0.218 48 A C 2.151 179.738 177.584 0.005 0.000 1.169 48 A CA 0.917 52.958 52.037 0.005 0.000 0.635 48 A CB -0.419 18.585 19.000 0.007 0.000 0.810 48 A HN 0.193 nan 8.150 nan 0.000 0.445 49 L N 0.104 121.329 121.223 0.004 0.000 2.017 49 L HA -0.210 4.132 4.340 0.003 0.000 0.208 49 L C 2.546 179.414 176.870 -0.003 0.000 1.073 49 L CA 2.366 57.209 54.840 0.005 0.000 0.745 49 L CB -0.793 41.271 42.059 0.007 0.000 0.894 49 L HN 0.542 nan 8.230 nan 0.000 0.432 50 Q N -0.597 119.199 119.800 -0.006 0.000 1.993 50 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 50 Q C 2.289 178.283 176.000 -0.009 0.000 0.984 50 Q CA 1.662 57.458 55.803 -0.011 0.000 0.837 50 Q CB -0.642 28.090 28.738 -0.010 0.000 0.902 50 Q HN 0.623 nan 8.270 nan 0.000 0.423 51 A N 1.519 124.335 122.820 -0.006 0.000 1.915 51 A HA -0.295 4.027 4.320 0.003 0.000 0.220 51 A C 2.337 179.918 177.584 -0.005 0.000 1.198 51 A CA 2.249 54.284 52.037 -0.004 0.000 0.647 51 A CB -1.053 17.947 19.000 -0.000 0.000 0.825 51 A HN 0.460 nan 8.150 nan 0.000 0.456 52 A N -1.261 121.558 122.820 -0.002 0.000 1.970 52 A HA -0.062 4.260 4.320 0.003 0.000 0.216 52 A C 2.060 179.641 177.584 -0.005 0.000 1.170 52 A CA 1.491 53.527 52.037 -0.001 0.000 0.645 52 A CB -0.405 18.599 19.000 0.006 0.000 0.816 52 A HN 0.622 nan 8.150 nan 0.000 0.447 53 E N 0.661 120.855 120.200 -0.009 0.000 2.051 53 E HA -0.171 4.180 4.350 0.003 0.000 0.192 53 E C 2.164 178.754 176.600 -0.017 0.000 0.991 53 E CA 1.241 57.630 56.400 -0.017 0.000 0.799 53 E CB -0.278 29.405 29.700 -0.029 0.000 0.748 53 E HN 0.452 nan 8.360 nan 0.000 0.449 54 A N 1.702 124.513 122.820 -0.016 0.000 1.851 54 A HA -0.165 4.157 4.320 0.003 0.000 0.216 54 A C 2.525 180.100 177.584 -0.015 0.000 1.195 54 A CA 2.634 54.662 52.037 -0.016 0.000 0.622 54 A CB -1.098 17.894 19.000 -0.014 0.000 0.831 54 A HN 0.415 nan 8.150 nan 0.000 0.444 55 A N -1.111 121.700 122.820 -0.014 0.000 1.986 55 A HA -0.122 4.200 4.320 0.003 0.000 0.220 55 A C 2.310 179.884 177.584 -0.017 0.000 1.171 55 A CA 2.875 54.902 52.037 -0.016 0.000 0.640 55 A CB -0.950 18.040 19.000 -0.016 0.000 0.811 55 A HN 0.952 nan 8.150 nan 0.000 0.451 56 T N -6.263 108.283 114.554 -0.013 0.000 2.955 56 T HA 0.416 4.768 4.350 0.003 0.000 0.251 56 T C 1.446 176.141 174.700 -0.008 0.000 1.002 56 T CA 1.093 63.186 62.100 -0.010 0.000 0.970 56 T CB 0.044 68.910 68.868 -0.003 0.000 1.091 56 T HN 1.760 nan 8.240 nan 0.000 0.495 57 G N 1.921 110.714 108.800 -0.012 0.000 2.203 57 G HA2 -0.026 3.936 3.960 0.003 0.000 0.263 57 G HA3 -0.026 3.936 3.960 0.003 0.000 0.263 57 G C 0.318 175.211 174.900 -0.011 0.000 1.012 57 G CA 0.210 45.301 45.100 -0.014 0.000 0.749 57 G HN 1.218 nan 8.290 nan 0.000 0.512 58 A N -0.623 122.195 122.820 -0.004 0.000 2.271 58 A HA 0.806 5.128 4.320 0.003 0.000 0.288 58 A C 0.772 178.341 177.584 -0.024 0.000 1.094 58 A CA 0.288 52.329 52.037 0.007 0.000 0.828 58 A CB 0.383 19.404 19.000 0.035 0.000 1.091 58 A HN 1.083 nan 8.150 nan 0.000 0.493 59 R N 1.471 121.951 120.500 -0.033 0.000 2.449 59 R HA 0.289 4.630 4.340 0.003 0.000 0.296 59 R C -2.492 173.671 176.300 -0.228 0.000 1.047 59 R CA -0.804 55.204 56.100 -0.153 0.000 1.018 59 R CB 0.437 30.634 30.300 -0.171 0.000 0.962 59 R HN 0.498 nan 8.270 nan 0.000 0.428 60 P HA 0.284 nan 4.420 nan 0.000 0.290 60 P C -1.289 175.756 177.300 -0.425 0.000 1.275 60 P CA -0.327 62.645 63.100 -0.215 0.000 0.841 60 P CB 0.971 32.590 31.700 -0.134 0.000 1.042 61 F N 0.058 120.011 119.950 0.004 0.000 2.588 61 F HA 0.172 4.701 4.527 0.003 0.000 0.314 61 F C 1.207 177.007 175.800 -0.001 0.000 1.134 61 F CA -0.379 57.623 58.000 0.003 0.000 0.961 61 F CB 1.963 40.967 39.000 0.007 0.000 1.239 61 F HN 0.253 nan 8.300 nan 0.000 0.448 62 S N -0.002 115.810 115.700 0.187 0.000 2.605 62 S HA 0.319 4.791 4.470 0.003 0.000 0.217 62 S C 0.089 174.738 174.600 0.083 0.000 0.958 62 S CA 0.383 58.642 58.200 0.098 0.000 0.919 62 S CB -0.378 62.856 63.200 0.057 0.000 0.780 62 S HN 0.677 nan 8.310 nan 0.000 0.507 63 S N -0.211 115.553 115.700 0.106 0.000 2.543 63 S HA 0.476 4.948 4.470 0.003 0.000 0.274 63 S C -0.001 174.601 174.600 0.005 0.000 1.149 63 S CA -0.769 57.458 58.200 0.045 0.000 0.866 63 S CB 0.892 64.110 63.200 0.030 0.000 1.111 63 S HN 0.207 nan 8.310 nan 0.000 0.457 64 L N 2.746 123.959 121.223 -0.017 0.000 2.083 64 L HA 0.014 4.356 4.340 0.003 0.000 0.209 64 L C 2.492 179.302 176.870 -0.099 0.000 1.083 64 L CA 2.882 57.688 54.840 -0.058 0.000 0.752 64 L CB -0.989 41.058 42.059 -0.020 0.000 0.899 64 L HN 0.997 nan 8.230 nan 0.000 0.433 65 S N -1.629 114.034 115.700 -0.061 0.000 2.368 65 S HA -0.181 4.291 4.470 0.003 0.000 0.224 65 S C 1.757 176.292 174.600 -0.109 0.000 1.029 65 S CA 0.971 59.129 58.200 -0.069 0.000 0.988 65 S CB -0.830 62.352 63.200 -0.030 0.000 0.838 65 S HN 0.508 nan 8.310 nan 0.000 0.462 66 D N 1.642 121.989 120.400 -0.089 0.000 2.103 66 D HA -0.175 4.466 4.640 0.003 0.000 0.190 66 D C 1.894 177.925 176.300 -0.448 0.000 0.997 66 D CA 1.699 55.636 54.000 -0.104 0.000 0.833 66 D CB -0.488 40.366 40.800 0.090 0.000 0.961 66 D HN 0.454 nan 8.370 nan 0.000 0.447 67 M N 0.288 119.417 119.600 -0.786 0.000 2.108 67 M HA -0.228 4.254 4.480 0.003 0.000 0.257 67 M C 2.105 177.974 176.300 -0.720 0.000 1.071 67 M CA 1.499 55.926 55.300 -1.455 0.000 1.093 67 M CB -0.035 32.118 32.600 -0.745 0.000 1.345 67 M HN -0.004 nan 8.290 nan 0.000 0.403 68 L N -0.647 120.355 121.223 -0.369 0.000 2.109 68 L HA -0.076 4.266 4.340 0.003 0.000 0.207 68 L C 2.710 179.486 176.870 -0.157 0.000 1.086 68 L CA 0.842 55.560 54.840 -0.204 0.000 0.760 68 L CB -0.860 41.126 42.059 -0.122 0.000 0.910 68 L HN 0.414 nan 8.230 nan 0.000 0.437 69 A N -0.353 122.379 122.820 -0.148 0.000 1.933 69 A HA -0.234 4.088 4.320 0.003 0.000 0.218 69 A C 2.096 179.648 177.584 -0.053 0.000 1.175 69 A CA 1.811 53.801 52.037 -0.078 0.000 0.628 69 A CB -0.210 18.764 19.000 -0.044 0.000 0.814 69 A HN 0.499 nan 8.150 nan 0.000 0.444 70 Q N -1.648 118.107 119.800 -0.075 0.000 2.322 70 Q HA 0.256 4.598 4.340 0.003 0.000 0.250 70 Q C 1.112 177.160 176.000 0.080 0.000 0.853 70 Q CA 0.291 56.123 55.803 0.049 0.000 0.951 70 Q CB 0.677 29.538 28.738 0.205 0.000 1.114 70 Q HN 0.560 nan 8.270 nan 0.000 0.523 71 G N 1.233 110.004 108.800 -0.049 0.000 2.557 71 G HA2 0.290 4.252 3.960 0.003 0.000 0.292 71 G HA3 0.290 4.252 3.960 0.003 0.000 0.292 71 G C -0.216 174.691 174.900 0.011 0.000 1.237 71 G CA -0.508 44.630 45.100 0.064 0.000 0.978 71 G HN 0.435 nan 8.290 nan 0.000 0.498 72 N N -1.609 117.114 118.700 0.037 0.000 2.547 72 N HA 0.429 5.171 4.740 0.003 0.000 0.285 72 N C 0.200 175.715 175.510 0.009 0.000 1.600 72 N CA -0.352 52.705 53.050 0.012 0.000 0.872 72 N CB 1.028 39.526 38.487 0.020 0.000 1.412 72 N HN 0.595 nan 8.380 nan 0.000 0.489 73 A N 0.374 123.202 122.820 0.012 0.000 2.531 73 A HA 0.038 4.360 4.320 0.003 0.000 0.236 73 A C 0.772 178.343 177.584 -0.023 0.000 1.062 73 A CA 0.059 52.097 52.037 0.001 0.000 0.760 73 A CB 0.279 19.297 19.000 0.029 0.000 0.995 73 A HN 0.469 nan 8.150 nan 0.000 0.501 74 D N 0.851 121.216 120.400 -0.057 0.000 2.149 74 D HA 0.136 4.778 4.640 0.003 0.000 0.201 74 D C 0.778 177.095 176.300 0.028 0.000 0.972 74 D CA 1.979 55.970 54.000 -0.016 0.000 0.835 74 D CB 0.020 40.782 40.800 -0.064 0.000 0.966 74 D HN 0.704 nan 8.370 nan 0.000 0.476 75 A N 0.223 122.987 122.820 -0.093 0.000 2.449 75 A HA 0.636 4.958 4.320 0.003 0.000 0.302 75 A C -1.163 176.499 177.584 0.131 0.000 1.048 75 A CA -0.573 51.478 52.037 0.023 0.000 0.708 75 A CB 1.452 20.442 19.000 -0.017 0.000 1.274 75 A HN 0.056 nan 8.150 nan 0.000 0.410 76 L N 2.178 123.504 121.223 0.171 0.000 2.313 76 L HA 0.504 4.845 4.340 0.003 0.000 0.283 76 L C -0.695 176.284 176.870 0.182 0.000 1.013 76 L CA -1.004 53.935 54.840 0.164 0.000 0.816 76 L CB 1.918 44.024 42.059 0.079 0.000 1.236 76 L HN 0.462 nan 8.230 nan 0.000 0.419 77 V N 5.030 125.045 119.914 0.168 0.000 2.406 77 V HA 0.255 4.377 4.120 0.003 0.000 0.272 77 V C 0.261 176.316 176.094 -0.065 0.000 1.043 77 V CA -0.392 61.940 62.300 0.054 0.000 0.915 77 V CB 1.317 33.141 31.823 0.002 0.000 0.988 77 V HN 0.490 nan 8.190 nan 0.000 0.466 78 L N 4.963 126.116 121.223 -0.116 0.000 2.268 78 L HA 0.565 4.907 4.340 0.003 0.000 0.289 78 L C 0.751 177.465 176.870 -0.260 0.000 1.064 78 L CA -0.126 54.615 54.840 -0.165 0.000 0.824 78 L CB 0.941 42.887 42.059 -0.188 0.000 1.202 78 L HN 0.744 nan 8.230 nan 0.000 0.433 79 A N 1.954 124.675 122.820 -0.166 0.000 2.676 79 A HA 0.364 4.685 4.320 0.003 0.000 0.297 79 A C 0.611 178.179 177.584 -0.026 0.000 1.132 79 A CA -0.346 51.617 52.037 -0.123 0.000 0.972 79 A CB -0.046 18.826 19.000 -0.213 0.000 1.197 79 A HN 0.638 nan 8.150 nan 0.000 0.524 80 T N -2.598 111.966 114.554 0.017 0.000 2.884 80 T HA 0.620 4.972 4.350 0.003 0.000 0.277 80 T C -2.960 171.580 174.700 -0.266 0.000 0.976 80 T CA -2.252 59.784 62.100 -0.105 0.000 0.956 80 T CB 0.387 69.205 68.868 -0.084 0.000 1.113 80 T HN 0.014 nan 8.240 nan 0.000 0.554 81 P HA 0.150 nan 4.420 nan 0.000 0.265 81 P C 0.547 177.448 177.300 -0.665 0.000 1.187 81 P CA 0.054 62.306 63.100 -1.413 0.000 0.766 81 P CB 0.266 30.997 31.700 -1.615 0.000 0.820 82 S N 2.241 117.651 115.700 -0.482 0.000 2.383 82 S HA -0.096 4.376 4.470 0.003 0.000 0.227 82 S C 2.137 176.472 174.600 -0.441 0.000 1.026 82 S CA 1.554 59.346 58.200 -0.680 0.000 0.981 82 S CB -0.935 62.226 63.200 -0.064 0.000 0.818 82 S HN 0.747 nan 8.310 nan 0.000 0.472 83 G N 1.098 109.949 108.800 0.086 0.000 2.559 83 G HA2 -0.040 3.921 3.960 0.003 0.000 0.216 83 G HA3 -0.040 3.921 3.960 0.003 0.000 0.216 83 G C 1.121 176.235 174.900 0.356 0.000 1.126 83 G CA 0.270 45.511 45.100 0.236 0.000 0.778 83 G HN 0.453 nan 8.290 nan 0.000 0.543 84 L N -0.566 120.825 121.223 0.280 0.000 2.492 84 L HA 0.124 4.466 4.340 0.003 0.000 0.223 84 L C 2.322 179.341 176.870 0.247 0.000 1.132 84 L CA 0.193 55.230 54.840 0.329 0.000 0.850 84 L CB -0.368 41.793 42.059 0.169 0.000 0.966 84 L HN 0.317 nan 8.230 nan 0.000 0.454 85 H N 0.294 119.423 119.070 0.099 0.000 2.352 85 H HA -0.127 4.431 4.556 0.003 0.000 0.299 85 H C -0.512 174.793 175.328 -0.037 0.000 1.097 85 H CA 1.227 57.291 56.048 0.027 0.000 1.311 85 H CB -0.959 28.811 29.762 0.013 0.000 1.377 85 H HN 0.328 nan 8.280 nan 0.000 0.504 86 P HA -0.189 nan 4.420 nan 0.000 0.216 86 P C 0.778 177.874 177.300 -0.340 0.000 1.153 86 P CA 1.369 64.290 63.100 -0.299 0.000 0.844 86 P CB -0.271 31.064 31.700 -0.608 0.000 0.787 87 W N 0.872 122.211 121.300 0.066 0.000 2.355 87 W HA -0.072 4.590 4.660 0.003 0.000 0.309 87 W C 2.830 179.374 176.519 0.042 0.000 1.206 87 W CA 0.726 58.101 57.345 0.050 0.000 1.284 87 W CB -1.469 28.031 29.460 0.067 0.000 1.145 87 W HN 0.029 nan 8.180 nan 0.000 0.502 88 Q N 0.212 120.156 119.800 0.240 0.000 2.084 88 Q HA -0.184 4.157 4.340 0.003 0.000 0.202 88 Q C 2.487 178.534 176.000 0.078 0.000 0.978 88 Q CA 1.768 57.654 55.803 0.139 0.000 0.844 88 Q CB -0.663 28.150 28.738 0.125 0.000 0.898 88 Q HN 0.351 nan 8.270 nan 0.000 0.426 89 A N 0.775 123.625 122.820 0.050 0.000 1.902 89 A HA -0.166 4.155 4.320 0.003 0.000 0.217 89 A C 2.025 179.609 177.584 -0.002 0.000 1.181 89 A CA 1.145 53.191 52.037 0.014 0.000 0.623 89 A CB -0.571 18.423 19.000 -0.010 0.000 0.818 89 A HN 0.300 nan 8.150 nan 0.000 0.443 90 I N -0.639 119.926 120.570 -0.008 0.000 2.252 90 I HA -0.245 3.927 4.170 0.003 0.000 0.245 90 I C 2.514 178.649 176.117 0.029 0.000 1.102 90 I CA 1.718 63.017 61.300 -0.002 0.000 1.385 90 I CB -0.280 37.724 38.000 0.008 0.000 1.064 90 I HN 0.526 nan 8.210 nan 0.000 0.414 91 E N 0.861 121.097 120.200 0.061 0.000 2.077 91 E HA -0.198 4.154 4.350 0.003 0.000 0.193 91 E C 2.288 178.895 176.600 0.011 0.000 0.989 91 E CA 1.451 57.878 56.400 0.045 0.000 0.800 91 E CB 0.148 29.885 29.700 0.061 0.000 0.746 91 E HN 0.265 nan 8.360 nan 0.000 0.452 92 V N 1.048 120.967 119.914 0.009 0.000 2.358 92 V HA -0.236 3.886 4.120 0.003 0.000 0.246 92 V C 2.426 178.504 176.094 -0.027 0.000 1.047 92 V CA 1.715 64.010 62.300 -0.009 0.000 1.035 92 V CB -0.678 31.149 31.823 0.006 0.000 0.658 92 V HN 0.459 nan 8.190 nan 0.000 0.452 93 A N -0.754 122.050 122.820 -0.027 0.000 1.902 93 A HA -0.300 4.022 4.320 0.003 0.000 0.217 93 A C 2.129 179.685 177.584 -0.047 0.000 1.181 93 A CA 1.906 53.915 52.037 -0.047 0.000 0.623 93 A CB -0.538 18.437 19.000 -0.043 0.000 0.818 93 A HN 0.618 nan 8.150 nan 0.000 0.443 94 Q N -1.021 118.762 119.800 -0.028 0.000 2.364 94 Q HA -0.012 4.330 4.340 0.003 0.000 0.209 94 Q C 1.684 177.665 176.000 -0.031 0.000 0.977 94 Q CA 0.999 56.788 55.803 -0.023 0.000 0.885 94 Q CB -0.251 28.484 28.738 -0.006 0.000 0.941 94 Q HN 0.679 nan 8.270 nan 0.000 0.464 95 A N -0.730 122.067 122.820 -0.039 0.000 2.430 95 A HA 0.443 4.765 4.320 0.003 0.000 0.243 95 A C 1.255 178.804 177.584 -0.060 0.000 1.254 95 A CA 0.461 52.471 52.037 -0.044 0.000 0.914 95 A CB 0.159 19.131 19.000 -0.046 0.000 0.998 95 A HN 0.357 nan 8.150 nan 0.000 0.515 96 G N -0.135 108.620 108.800 -0.074 0.000 2.159 96 G HA2 -0.220 3.741 3.960 0.003 0.000 0.256 96 G HA3 -0.220 3.741 3.960 0.003 0.000 0.256 96 G C 0.146 174.949 174.900 -0.162 0.000 0.977 96 G CA 0.213 45.251 45.100 -0.104 0.000 0.652 96 G HN 0.538 nan 8.290 nan 0.000 0.531 97 R N 0.447 120.856 120.500 -0.151 0.000 2.643 97 R HA 0.515 4.857 4.340 0.003 0.000 0.272 97 R C 0.276 176.438 176.300 -0.230 0.000 0.995 97 R CA -0.951 55.036 56.100 -0.189 0.000 1.032 97 R CB 0.366 30.625 30.300 -0.068 0.000 1.126 97 R HN 0.424 nan 8.270 nan 0.000 0.505 98 H N 0.141 119.228 119.070 0.028 0.000 2.852 98 H HA 0.147 4.705 4.556 0.003 0.000 0.362 98 H C -0.016 175.379 175.328 0.112 0.000 1.122 98 H CA 0.167 56.266 56.048 0.085 0.000 1.419 98 H CB 0.708 30.560 29.762 0.149 0.000 1.401 98 H HN 0.085 nan 8.280 nan 0.000 0.609 99 V N 2.773 122.854 119.914 0.278 0.000 2.604 99 V HA 0.174 4.296 4.120 0.003 0.000 0.305 99 V C 0.014 176.308 176.094 0.332 0.000 1.043 99 V CA -0.807 61.623 62.300 0.216 0.000 0.888 99 V CB 2.181 34.069 31.823 0.108 0.000 0.995 99 V HN 0.436 nan 8.190 nan 0.000 0.429 100 V N 3.402 123.475 119.914 0.266 0.000 2.326 100 V HA 0.383 4.505 4.120 0.003 0.000 0.281 100 V C 0.259 176.408 176.094 0.092 0.000 1.015 100 V CA -0.143 62.310 62.300 0.255 0.000 0.823 100 V CB 1.650 33.583 31.823 0.183 0.000 1.009 100 V HN 0.899 nan 8.190 nan 0.000 0.436 101 S N 4.120 119.849 115.700 0.048 0.000 2.525 101 S HA 0.378 4.850 4.470 0.003 0.000 0.278 101 S C 0.158 174.664 174.600 -0.156 0.000 1.234 101 S CA -0.564 57.555 58.200 -0.135 0.000 1.058 101 S CB 0.807 63.938 63.200 -0.114 0.000 0.983 101 S HN 0.715 nan 8.310 nan 0.000 0.495 102 E N 2.128 122.150 120.200 -0.296 0.000 2.447 102 E HA 0.099 4.451 4.350 0.003 0.000 0.259 102 E C -0.112 176.485 176.600 -0.005 0.000 1.196 102 E CA 0.051 56.390 56.400 -0.101 0.000 0.995 102 E CB 0.376 30.064 29.700 -0.021 0.000 0.974 102 E HN 0.634 nan 8.360 nan 0.000 0.465 103 K N 1.073 121.526 120.400 0.088 0.000 2.087 103 K HA 0.438 4.760 4.320 0.003 0.000 0.255 103 K C -2.401 174.329 176.600 0.217 0.000 0.988 103 K CA -1.877 54.461 56.287 0.086 0.000 0.915 103 K CB -0.516 31.935 32.500 -0.082 0.000 1.043 103 K HN 0.107 nan 8.250 nan 0.000 0.457 104 P HA 0.013 nan 4.420 nan 0.000 0.274 104 P C 0.570 178.008 177.300 0.230 0.000 1.246 104 P CA -0.473 62.705 63.100 0.131 0.000 0.795 104 P CB 0.592 32.358 31.700 0.110 0.000 1.006 105 M N -0.261 119.428 119.600 0.149 0.000 2.446 105 M HA 0.139 4.621 4.480 0.003 0.000 0.263 105 M C 0.244 176.642 176.300 0.164 0.000 1.066 105 M CA 1.470 56.868 55.300 0.163 0.000 1.087 105 M CB -0.223 32.416 32.600 0.065 0.000 1.406 105 M HN 0.331 nan 8.290 nan 0.000 0.459 106 A N -0.012 122.872 122.820 0.108 0.000 2.515 106 A HA 0.450 4.772 4.320 0.003 0.000 0.292 106 A C 0.374 178.003 177.584 0.076 0.000 1.065 106 A CA -0.047 52.017 52.037 0.044 0.000 0.641 106 A CB 0.059 19.043 19.000 -0.027 0.000 1.306 106 A HN 0.364 nan 8.150 nan 0.000 0.441 107 T N -1.905 112.700 114.554 0.085 0.000 3.022 107 T HA 0.346 4.698 4.350 0.003 0.000 0.250 107 T C 0.550 175.343 174.700 0.155 0.000 1.060 107 T CA 0.440 62.629 62.100 0.149 0.000 1.013 107 T CB -0.152 68.832 68.868 0.193 0.000 0.982 107 T HN 0.594 nan 8.240 nan 0.000 0.508 108 R N 0.023 120.589 120.500 0.110 0.000 2.513 108 R HA 0.348 4.690 4.340 0.003 0.000 0.301 108 R C 0.399 176.774 176.300 0.126 0.000 0.968 108 R CA -0.911 55.261 56.100 0.122 0.000 0.872 108 R CB 1.343 31.696 30.300 0.089 0.000 1.177 108 R HN 0.293 nan 8.270 nan 0.000 0.444 109 W N 4.437 125.722 121.300 -0.025 0.000 2.318 109 W HA -0.259 4.404 4.660 0.004 0.000 0.313 109 W C 0.785 177.274 176.519 -0.050 0.000 1.221 109 W CA 1.790 59.111 57.345 -0.041 0.000 1.266 109 W CB 0.308 29.744 29.460 -0.041 0.000 1.150 109 W HN 0.729 nan 8.180 nan 0.000 0.496 110 E N 0.236 120.341 120.200 -0.158 0.000 2.058 110 E HA -0.266 4.086 4.350 0.003 0.000 0.194 110 E C 1.642 178.056 176.600 -0.310 0.000 0.997 110 E CA 1.984 58.213 56.400 -0.285 0.000 0.801 110 E CB -0.301 29.347 29.700 -0.086 0.000 0.746 110 E HN 0.246 nan 8.360 nan 0.000 0.450 111 D N -0.535 119.721 120.400 -0.239 0.000 2.144 111 D HA -0.118 4.524 4.640 0.003 0.000 0.199 111 D C 1.868 177.949 176.300 -0.365 0.000 0.984 111 D CA 1.231 55.014 54.000 -0.362 0.000 0.834 111 D CB -0.658 39.920 40.800 -0.368 0.000 0.955 111 D HN 0.283 nan 8.370 nan 0.000 0.465 112 G N 0.776 109.397 108.800 -0.299 0.000 2.418 112 G HA2 -0.268 3.694 3.960 0.003 0.000 0.217 112 G HA3 -0.268 3.694 3.960 0.003 0.000 0.217 112 G C 1.647 176.330 174.900 -0.362 0.000 1.158 112 G CA 0.593 45.534 45.100 -0.264 0.000 0.771 112 G HN 0.241 nan 8.290 nan 0.000 0.545 113 K N -0.162 119.905 120.400 -0.554 0.000 2.026 113 K HA -0.054 4.268 4.320 0.003 0.000 0.208 113 K C 2.589 178.990 176.600 -0.332 0.000 1.048 113 K CA 0.991 56.962 56.287 -0.525 0.000 0.929 113 K CB -0.168 31.926 32.500 -0.677 0.000 0.713 113 K HN 0.174 nan 8.250 nan 0.000 0.439 114 R N 1.484 121.794 120.500 -0.316 0.000 2.091 114 R HA -0.163 4.179 4.340 0.003 0.000 0.238 114 R C 2.442 178.609 176.300 -0.222 0.000 1.136 114 R CA 1.965 57.917 56.100 -0.246 0.000 0.959 114 R CB -0.221 29.916 30.300 -0.272 0.000 0.856 114 R HN 0.286 nan 8.270 nan 0.000 0.437 115 M N -1.001 118.446 119.600 -0.255 0.000 2.229 115 M HA -0.061 4.421 4.480 0.003 0.000 0.264 115 M C 1.752 177.967 176.300 -0.142 0.000 1.063 115 M CA 1.537 56.720 55.300 -0.196 0.000 1.114 115 M CB -0.258 32.225 32.600 -0.195 0.000 1.387 115 M HN -0.073 nan 8.290 nan 0.000 0.420 116 V N 1.187 121.009 119.914 -0.153 0.000 2.548 116 V HA -0.183 3.939 4.120 0.003 0.000 0.249 116 V C 2.623 178.654 176.094 -0.106 0.000 1.055 116 V CA 2.052 64.281 62.300 -0.119 0.000 1.065 116 V CB -0.810 30.939 31.823 -0.123 0.000 0.681 116 V HN 0.573 nan 8.190 nan 0.000 0.462 117 K N 0.327 120.656 120.400 -0.119 0.000 2.103 117 K HA -0.069 4.253 4.320 0.003 0.000 0.204 117 K C 2.209 178.763 176.600 -0.077 0.000 1.052 117 K CA 1.245 57.476 56.287 -0.094 0.000 0.945 117 K CB -0.262 32.179 32.500 -0.098 0.000 0.722 117 K HN 0.396 nan 8.250 nan 0.000 0.443 118 A N 0.887 123.657 122.820 -0.082 0.000 1.877 118 A HA -0.189 4.133 4.320 0.003 0.000 0.216 118 A C 2.409 179.957 177.584 -0.060 0.000 1.186 118 A CA 1.731 53.730 52.037 -0.063 0.000 0.620 118 A CB -1.094 17.870 19.000 -0.061 0.000 0.822 118 A HN 0.556 nan 8.150 nan 0.000 0.443 119 C N -0.609 118.651 119.300 -0.066 0.000 2.413 119 C HA -0.107 4.355 4.460 0.003 0.000 0.276 119 C C 2.414 177.369 174.990 -0.059 0.000 1.236 119 C CA 1.028 60.009 59.018 -0.061 0.000 1.735 119 C CB -1.303 26.400 27.740 -0.062 0.000 2.031 119 C HN 0.611 nan 8.230 nan 0.000 0.474 120 D N 0.618 120.982 120.400 -0.060 0.000 2.103 120 D HA -0.154 4.487 4.640 0.003 0.000 0.190 120 D C 2.040 178.314 176.300 -0.044 0.000 0.997 120 D CA 1.477 55.446 54.000 -0.051 0.000 0.833 120 D CB -0.553 40.216 40.800 -0.052 0.000 0.961 120 D HN 0.553 nan 8.370 nan 0.000 0.447 121 E N -0.201 119.973 120.200 -0.044 0.000 2.118 121 E HA -0.125 4.226 4.350 0.003 0.000 0.195 121 E C 1.744 178.322 176.600 -0.038 0.000 0.992 121 E CA 1.221 57.598 56.400 -0.038 0.000 0.804 121 E CB -0.053 29.626 29.700 -0.036 0.000 0.741 121 E HN 0.239 nan 8.360 nan 0.000 0.458 122 A N -0.426 122.367 122.820 -0.045 0.000 2.218 122 A HA 0.283 4.605 4.320 0.003 0.000 0.209 122 A C 1.589 179.139 177.584 -0.056 0.000 1.168 122 A CA 0.699 52.705 52.037 -0.051 0.000 0.804 122 A CB -0.210 18.753 19.000 -0.062 0.000 0.834 122 A HN 0.313 nan 8.150 nan 0.000 0.482 123 G N -1.085 107.687 108.800 -0.047 0.000 2.198 123 G HA2 -0.153 3.808 3.960 0.003 0.000 0.257 123 G HA3 -0.153 3.808 3.960 0.003 0.000 0.257 123 G C 0.059 174.934 174.900 -0.041 0.000 1.042 123 G CA 0.369 45.448 45.100 -0.036 0.000 0.791 123 G HN 0.764 nan 8.290 nan 0.000 0.502 124 V N -0.649 119.227 119.914 -0.064 0.000 2.881 124 V HA 0.721 4.843 4.120 0.003 0.000 0.316 124 V C 0.841 176.950 176.094 0.025 0.000 1.070 124 V CA -1.157 61.090 62.300 -0.089 0.000 0.976 124 V CB 1.838 33.546 31.823 -0.192 0.000 1.038 124 V HN 0.390 nan 8.190 nan 0.000 0.446 125 R N 1.906 122.561 120.500 0.257 0.000 2.390 125 R HA 0.513 4.854 4.340 0.003 0.000 0.291 125 R C -1.000 175.259 176.300 -0.069 0.000 1.070 125 R CA -0.268 55.856 56.100 0.040 0.000 1.014 125 R CB 0.867 31.199 30.300 0.053 0.000 1.007 125 R HN 0.453 nan 8.270 nan 0.000 0.466 126 L N 5.378 126.435 121.223 -0.276 0.000 2.325 126 L HA 0.529 4.871 4.340 0.003 0.000 0.281 126 L C -1.649 175.042 176.870 -0.298 0.000 1.004 126 L CA -0.199 54.541 54.840 -0.167 0.000 0.823 126 L CB 0.730 42.731 42.059 -0.097 0.000 1.236 126 L HN 0.500 nan 8.230 nan 0.000 0.415 127 F N 4.377 124.366 119.950 0.065 0.000 2.469 127 F HA 0.687 5.215 4.527 0.003 0.000 0.332 127 F C -0.059 175.791 175.800 0.083 0.000 1.103 127 F CA -0.857 57.203 58.000 0.100 0.000 0.979 127 F CB 2.087 41.166 39.000 0.131 0.000 1.137 127 F HN 0.111 nan 8.300 nan 0.000 0.463 128 V N 3.452 123.510 119.914 0.240 0.000 2.495 128 V HA 0.333 4.455 4.120 0.003 0.000 0.298 128 V C -0.350 175.679 176.094 -0.108 0.000 1.031 128 V CA -1.052 61.288 62.300 0.066 0.000 0.871 128 V CB 1.665 33.499 31.823 0.019 0.000 0.988 128 V HN 0.493 nan 8.190 nan 0.000 0.432 129 V N 5.950 125.684 119.914 -0.299 0.000 2.421 129 V HA 0.220 4.342 4.120 0.003 0.000 0.271 129 V C 0.466 176.248 176.094 -0.520 0.000 1.031 129 V CA 0.024 61.853 62.300 -0.785 0.000 1.032 129 V CB 0.391 31.945 31.823 -0.448 0.000 1.009 129 V HN 0.739 nan 8.190 nan 0.000 0.477 130 K N 5.716 125.750 120.400 -0.610 0.000 2.753 130 K HA 0.199 4.521 4.320 0.003 0.000 0.185 130 K C 1.106 177.542 176.600 -0.273 0.000 1.071 130 K CA -0.330 55.781 56.287 -0.294 0.000 0.999 130 K CB 1.454 33.806 32.500 -0.246 0.000 1.244 130 K HN 0.777 nan 8.250 nan 0.000 0.594 131 Q N 0.280 119.909 119.800 -0.285 0.000 2.224 131 Q HA -0.115 4.227 4.340 0.003 0.000 0.203 131 Q C 0.360 176.277 176.000 -0.138 0.000 0.970 131 Q CA 1.329 57.008 55.803 -0.207 0.000 0.865 131 Q CB -0.005 28.549 28.738 -0.306 0.000 0.922 131 Q HN 0.174 nan 8.270 nan 0.000 0.445 132 N N 1.461 120.060 118.700 -0.168 0.000 2.443 132 N HA -0.083 4.659 4.740 0.003 0.000 0.184 132 N C 1.580 177.003 175.510 -0.146 0.000 1.037 132 N CA 0.798 53.760 53.050 -0.147 0.000 0.896 132 N CB -0.284 38.083 38.487 -0.200 0.000 0.959 132 N HN 0.365 nan 8.380 nan 0.000 0.442 133 R N 0.542 120.875 120.500 -0.279 0.000 2.159 133 R HA 0.027 4.369 4.340 0.003 0.000 0.237 133 R C 1.475 177.731 176.300 -0.073 0.000 1.131 133 R CA 0.735 56.547 56.100 -0.480 0.000 0.982 133 R CB -0.021 29.809 30.300 -0.784 0.000 0.868 133 R HN 0.266 nan 8.270 nan 0.000 0.453 134 R N 0.678 121.171 120.500 -0.012 0.000 2.236 134 R HA 0.045 4.387 4.340 0.003 0.000 0.208 134 R C 0.132 176.487 176.300 0.092 0.000 1.036 134 R CA 0.072 56.214 56.100 0.070 0.000 1.001 134 R CB -0.558 29.783 30.300 0.068 0.000 0.896 134 R HN 0.170 nan 8.270 nan 0.000 0.464 135 N N 1.521 120.268 118.700 0.079 0.000 2.293 135 N HA -0.075 4.667 4.740 0.003 0.000 0.253 135 N C 0.913 176.491 175.510 0.112 0.000 1.248 135 N CA 0.470 53.573 53.050 0.089 0.000 0.845 135 N CB 0.634 39.174 38.487 0.088 0.000 1.073 135 N HN 0.130 nan 8.380 nan 0.000 0.464 136 A N 1.792 124.667 122.820 0.092 0.000 2.066 136 A HA -0.119 4.203 4.320 0.003 0.000 0.218 136 A C 1.997 179.630 177.584 0.082 0.000 1.157 136 A CA 1.563 53.651 52.037 0.086 0.000 0.670 136 A CB -0.764 18.276 19.000 0.066 0.000 0.804 136 A HN 0.787 nan 8.150 nan 0.000 0.453 137 T N -0.800 113.804 114.554 0.084 0.000 2.674 137 T HA -0.123 4.229 4.350 0.003 0.000 0.265 137 T C 1.843 176.631 174.700 0.146 0.000 1.039 137 T CA 1.429 63.581 62.100 0.087 0.000 1.150 137 T CB -0.639 68.283 68.868 0.090 0.000 0.864 137 T HN 0.288 nan 8.240 nan 0.000 0.427 138 L N 0.518 121.848 121.223 0.178 0.000 2.083 138 L HA -0.091 4.251 4.340 0.003 0.000 0.209 138 L C 3.348 180.357 176.870 0.232 0.000 1.083 138 L CA 1.199 56.184 54.840 0.241 0.000 0.752 138 L CB -0.679 41.581 42.059 0.335 0.000 0.899 138 L HN 0.259 nan 8.230 nan 0.000 0.433 139 Q N 0.128 120.063 119.800 0.225 0.000 2.135 139 Q HA -0.185 4.157 4.340 0.003 0.000 0.204 139 Q C 2.354 178.429 176.000 0.125 0.000 0.981 139 Q CA 1.474 57.387 55.803 0.184 0.000 0.856 139 Q CB -0.327 28.509 28.738 0.164 0.000 0.902 139 Q HN 0.558 nan 8.270 nan 0.000 0.425 140 L N -0.428 120.872 121.223 0.129 0.000 2.046 140 L HA -0.168 4.174 4.340 0.003 0.000 0.208 140 L C 2.446 179.496 176.870 0.300 0.000 1.077 140 L CA 0.826 55.762 54.840 0.160 0.000 0.747 140 L CB -0.601 41.490 42.059 0.053 0.000 0.896 140 L HN 0.038 nan 8.230 nan 0.000 0.432 141 V N 0.168 120.273 119.914 0.318 0.000 2.307 141 V HA -0.275 3.847 4.120 0.003 0.000 0.245 141 V C 2.571 178.734 176.094 0.115 0.000 1.045 141 V CA 1.944 64.438 62.300 0.323 0.000 1.024 141 V CB -0.458 31.526 31.823 0.269 0.000 0.651 141 V HN 0.389 nan 8.190 nan 0.000 0.449 142 K N 0.803 121.192 120.400 -0.019 0.000 2.063 142 K HA -0.198 4.124 4.320 0.003 0.000 0.208 142 K C 2.065 178.586 176.600 -0.133 0.000 1.048 142 K CA 1.665 57.823 56.287 -0.215 0.000 0.928 142 K CB -0.286 31.992 32.500 -0.370 0.000 0.713 142 K HN 0.365 nan 8.250 nan 0.000 0.442 143 K N 0.046 120.415 120.400 -0.053 0.000 2.026 143 K HA -0.069 4.253 4.320 0.003 0.000 0.208 143 K C 2.239 178.771 176.600 -0.113 0.000 1.048 143 K CA 1.218 57.466 56.287 -0.066 0.000 0.929 143 K CB -0.444 32.032 32.500 -0.040 0.000 0.713 143 K HN 0.261 nan 8.250 nan 0.000 0.439 144 A N 2.042 124.798 122.820 -0.107 0.000 1.917 144 A HA -0.196 4.125 4.320 0.003 0.000 0.219 144 A C 2.232 179.797 177.584 -0.031 0.000 1.182 144 A CA 1.577 53.479 52.037 -0.224 0.000 0.633 144 A CB -0.715 18.095 19.000 -0.317 0.000 0.819 144 A HN 0.213 nan 8.150 nan 0.000 0.448 145 I N -1.031 119.577 120.570 0.064 0.000 2.202 145 I HA -0.227 3.945 4.170 0.003 0.000 0.242 145 I C 2.493 178.573 176.117 -0.061 0.000 1.091 145 I CA 1.537 62.854 61.300 0.029 0.000 1.368 145 I CB -0.559 37.356 38.000 -0.141 0.000 1.058 145 I HN 0.405 nan 8.210 nan 0.000 0.410 146 E N 0.680 120.823 120.200 -0.094 0.000 2.097 146 E HA -0.293 4.059 4.350 0.003 0.000 0.196 146 E C 1.900 178.459 176.600 -0.068 0.000 1.000 146 E CA 1.253 57.602 56.400 -0.086 0.000 0.804 146 E CB -0.089 29.563 29.700 -0.080 0.000 0.740 146 E HN 0.515 nan 8.360 nan 0.000 0.454 147 Q N -0.806 118.946 119.800 -0.080 0.000 2.466 147 Q HA 0.052 4.393 4.340 0.003 0.000 0.210 147 Q C 0.788 176.747 176.000 -0.070 0.000 0.961 147 Q CA 0.364 56.121 55.803 -0.076 0.000 0.953 147 Q CB 0.512 29.182 28.738 -0.114 0.000 1.011 147 Q HN 0.413 nan 8.270 nan 0.000 0.516 148 G N 1.286 110.052 108.800 -0.057 0.000 2.203 148 G HA2 -0.368 3.594 3.960 0.003 0.000 0.263 148 G HA3 -0.368 3.594 3.960 0.003 0.000 0.263 148 G C 0.672 175.550 174.900 -0.037 0.000 1.012 148 G CA 0.557 45.632 45.100 -0.043 0.000 0.749 148 G HN 0.401 nan 8.290 nan 0.000 0.512 149 R N -1.235 119.221 120.500 -0.074 0.000 2.280 149 R HA 0.168 4.510 4.340 0.003 0.000 0.207 149 R C 1.685 177.958 176.300 -0.046 0.000 1.043 149 R CA 0.951 56.964 56.100 -0.145 0.000 1.006 149 R CB -0.164 29.858 30.300 -0.462 0.000 0.885 149 R HN 0.496 nan 8.270 nan 0.000 0.467 150 F N 0.215 120.139 119.950 -0.043 0.000 2.754 150 F HA 0.197 4.724 4.527 0.000 0.000 0.297 150 F C 1.817 177.513 175.800 -0.174 0.000 1.122 150 F CA 0.451 58.394 58.000 -0.095 0.000 1.400 150 F CB 0.049 38.940 39.000 -0.183 0.000 1.117 150 F HN 0.126 nan 8.300 nan 0.000 0.587 151 G N 0.855 109.660 108.800 0.008 0.000 2.591 151 G HA2 -0.391 3.571 3.960 0.003 0.000 0.278 151 G HA3 -0.391 3.571 3.960 0.003 0.000 0.278 151 G C -0.098 174.704 174.900 -0.162 0.000 1.293 151 G CA -0.247 44.811 45.100 -0.069 0.000 0.930 151 G HN 0.378 nan 8.290 nan 0.000 0.562 152 R N 0.035 120.399 120.500 -0.227 0.000 2.502 152 R HA 0.281 4.623 4.340 0.003 0.000 0.292 152 R C 0.811 176.714 176.300 -0.661 0.000 0.998 152 R CA 0.160 56.048 56.100 -0.353 0.000 1.056 152 R CB -0.094 30.087 30.300 -0.199 0.000 0.939 152 R HN 0.417 nan 8.270 nan 0.000 0.411 153 I N 6.732 126.956 120.570 -0.577 0.000 2.365 153 I HA 0.071 4.243 4.170 0.003 0.000 0.291 153 I C 0.010 175.885 176.117 -0.404 0.000 1.004 153 I CA -0.267 60.687 61.300 -0.577 0.000 1.311 153 I CB 0.961 38.619 38.000 -0.570 0.000 1.401 153 I HN 0.787 nan 8.210 nan 0.000 0.491 154 Y N 4.325 124.564 120.300 -0.102 0.000 2.559 154 Y HA 0.285 4.836 4.550 0.002 0.000 0.279 154 Y C 0.571 176.456 175.900 -0.026 0.000 1.117 154 Y CA -0.398 57.681 58.100 -0.036 0.000 1.263 154 Y CB 0.220 38.670 38.460 -0.016 0.000 1.230 154 Y HN 0.528 nan 8.280 nan 0.000 0.528 155 M N 0.176 119.823 119.600 0.078 0.000 2.277 155 M HA 0.668 5.149 4.480 0.003 0.000 0.282 155 M C -2.424 173.866 176.300 -0.017 0.000 1.074 155 M CA -0.713 54.627 55.300 0.067 0.000 0.954 155 M CB 1.924 34.587 32.600 0.106 0.000 1.672 155 M HN -0.213 nan 8.290 nan 0.000 0.471 156 V N 3.114 123.041 119.914 0.021 0.000 2.686 156 V HA 0.803 4.925 4.120 0.003 0.000 0.306 156 V C -0.801 175.362 176.094 0.114 0.000 1.065 156 V CA -0.498 61.795 62.300 -0.012 0.000 0.894 156 V CB 2.138 33.878 31.823 -0.138 0.000 1.004 156 V HN 0.873 nan 8.190 nan 0.000 0.424 157 T N 4.009 118.611 114.554 0.080 0.000 2.881 157 T HA 0.700 5.052 4.350 0.003 0.000 0.290 157 T C -1.283 173.455 174.700 0.063 0.000 1.000 157 T CA -0.263 61.892 62.100 0.093 0.000 0.978 157 T CB 1.457 70.372 68.868 0.078 0.000 0.997 157 T HN 0.385 nan 8.240 nan 0.000 0.443 158 V N 5.961 125.907 119.914 0.055 0.000 2.448 158 V HA 0.593 4.715 4.120 0.003 0.000 0.295 158 V C -0.541 175.452 176.094 -0.167 0.000 1.025 158 V CA -1.008 61.289 62.300 -0.004 0.000 0.859 158 V CB 1.900 33.771 31.823 0.080 0.000 0.988 158 V HN 0.798 nan 8.190 nan 0.000 0.431 159 N N 2.985 121.470 118.700 -0.359 0.000 2.342 159 N HA 0.645 5.387 4.740 0.003 0.000 0.293 159 N C -0.989 173.947 175.510 -0.956 0.000 1.026 159 N CA -0.369 52.192 53.050 -0.814 0.000 0.857 159 N CB 2.364 40.206 38.487 -1.075 0.000 1.256 159 N HN 0.368 nan 8.380 nan 0.000 0.484 160 V N 3.124 122.423 119.914 -1.024 0.000 2.380 160 V HA 0.374 4.496 4.120 0.003 0.000 0.268 160 V C -1.184 174.547 176.094 -0.606 0.000 1.008 160 V CA -0.579 61.077 62.300 -1.073 0.000 0.823 160 V CB -0.163 30.917 31.823 -1.239 0.000 1.053 160 V HN 0.410 nan 8.190 nan 0.000 0.446 161 F N 3.276 123.011 119.950 -0.359 0.000 2.291 161 F HA 0.677 5.205 4.527 0.003 0.000 0.368 161 F C -0.265 175.658 175.800 0.206 0.000 1.085 161 F CA -1.362 56.591 58.000 -0.079 0.000 1.165 161 F CB 0.694 39.685 39.000 -0.015 0.000 1.429 161 F HN 0.355 nan 8.300 nan 0.000 0.503 162 W N 0.329 121.676 121.300 0.079 0.000 3.207 162 W HA 0.681 5.343 4.660 0.004 0.000 0.326 162 W C -0.645 175.867 176.519 -0.012 0.000 1.190 162 W CA -1.344 56.001 57.345 -0.001 0.000 1.011 162 W CB 1.200 30.631 29.460 -0.049 0.000 1.511 162 W HN -0.076 nan 8.180 nan 0.000 0.606 163 T N 3.154 117.822 114.554 0.189 0.000 2.937 163 T HA 0.529 4.881 4.350 0.003 0.000 0.297 163 T C -0.728 173.944 174.700 -0.046 0.000 0.991 163 T CA -0.789 61.342 62.100 0.053 0.000 0.990 163 T CB 1.434 70.295 68.868 -0.011 0.000 0.991 163 T HN 0.005 nan 8.240 nan 0.000 0.440 164 R N 3.501 123.987 120.500 -0.023 0.000 2.483 164 R HA 0.484 4.826 4.340 0.003 0.000 0.303 164 R C -2.912 173.431 176.300 0.071 0.000 0.987 164 R CA -2.207 53.798 56.100 -0.158 0.000 0.881 164 R CB 1.878 32.002 30.300 -0.294 0.000 1.177 164 R HN 0.397 nan 8.270 nan 0.000 0.451 165 P HA 0.175 nan 4.420 nan 0.000 0.279 165 P C 0.322 177.785 177.300 0.272 0.000 1.276 165 P CA -0.471 62.716 63.100 0.144 0.000 0.801 165 P CB 1.068 32.818 31.700 0.084 0.000 1.127 166 Q N 0.681 120.622 119.800 0.234 0.000 2.096 166 Q HA -0.229 4.113 4.340 0.003 0.000 0.204 166 Q C 1.720 177.852 176.000 0.221 0.000 0.982 166 Q CA 2.116 58.072 55.803 0.255 0.000 0.850 166 Q CB -0.655 28.158 28.738 0.126 0.000 0.901 166 Q HN 0.415 nan 8.270 nan 0.000 0.422 167 E N -0.740 119.543 120.200 0.138 0.000 2.204 167 E HA -0.230 4.122 4.350 0.003 0.000 0.195 167 E C 1.898 178.533 176.600 0.057 0.000 0.990 167 E CA 1.251 57.701 56.400 0.082 0.000 0.821 167 E CB -0.972 28.761 29.700 0.056 0.000 0.750 167 E HN 0.643 nan 8.360 nan 0.000 0.477 168 Y N 1.237 121.491 120.300 -0.076 0.000 2.145 168 Y HA -0.281 4.271 4.550 0.003 0.000 0.286 168 Y C 1.978 177.717 175.900 -0.268 0.000 1.145 168 Y CA 1.621 59.599 58.100 -0.203 0.000 1.148 168 Y CB -0.549 37.723 38.460 -0.314 0.000 0.981 168 Y HN -0.122 nan 8.280 nan 0.000 0.507 169 Y N 0.590 120.840 120.300 -0.084 0.000 2.224 169 Y HA -0.191 4.361 4.550 0.003 0.000 0.289 169 Y C 2.127 177.889 175.900 -0.230 0.000 1.146 169 Y CA 1.651 59.609 58.100 -0.237 0.000 1.182 169 Y CB -0.477 37.941 38.460 -0.069 0.000 0.983 169 Y HN 0.183 nan 8.280 nan 0.000 0.524 170 D N -0.595 119.810 120.400 0.008 0.000 2.317 170 D HA -0.029 4.613 4.640 0.003 0.000 0.211 170 D C 2.110 178.373 176.300 -0.062 0.000 0.966 170 D CA 0.890 54.882 54.000 -0.013 0.000 0.876 170 D CB -0.247 40.563 40.800 0.017 0.000 0.927 170 D HN 0.329 nan 8.370 nan 0.000 0.519 171 A N 0.238 122.984 122.820 -0.124 0.000 2.019 171 A HA 0.257 4.579 4.320 0.003 0.000 0.219 171 A C 1.152 178.677 177.584 -0.099 0.000 1.164 171 A CA 1.321 53.290 52.037 -0.113 0.000 0.644 171 A CB 0.084 18.993 19.000 -0.151 0.000 0.805 171 A HN 0.210 nan 8.150 nan 0.000 0.449 172 A N -1.922 120.805 122.820 -0.155 0.000 2.488 172 A HA 0.620 4.942 4.320 0.003 0.000 0.298 172 A C 0.542 178.069 177.584 -0.095 0.000 1.044 172 A CA -0.596 51.399 52.037 -0.069 0.000 0.693 172 A CB 0.735 19.755 19.000 0.034 0.000 1.272 172 A HN 0.230 nan 8.150 nan 0.000 0.402 173 R N 1.436 121.949 120.500 0.021 0.000 2.170 173 R HA -0.163 4.179 4.340 0.003 0.000 0.242 173 R C 1.681 178.037 176.300 0.093 0.000 1.145 173 R CA 2.407 58.535 56.100 0.046 0.000 0.984 173 R CB -0.131 30.207 30.300 0.063 0.000 0.869 173 R HN 0.938 nan 8.270 nan 0.000 0.455 174 W N 1.789 123.068 121.300 -0.035 0.000 2.519 174 W HA 0.012 4.674 4.660 0.003 0.000 0.266 174 W C -0.179 176.427 176.519 0.145 0.000 1.253 174 W CA -0.126 57.232 57.345 0.022 0.000 1.274 174 W CB -0.299 29.076 29.460 -0.141 0.000 1.114 174 W HN -0.128 nan 8.180 nan 0.000 0.596 175 R N 0.823 120.991 120.500 -0.553 0.000 2.438 175 R HA 0.315 4.656 4.340 0.003 0.000 0.287 175 R C 1.252 177.474 176.300 -0.130 0.000 1.077 175 R CA 0.796 56.491 56.100 -0.675 0.000 1.034 175 R CB 0.571 30.401 30.300 -0.782 0.000 0.993 175 R HN 0.267 nan 8.270 nan 0.000 0.459 176 G N 2.082 110.865 108.800 -0.028 0.000 2.176 176 G HA2 -0.304 3.658 3.960 0.003 0.000 0.253 176 G HA3 -0.304 3.658 3.960 0.003 0.000 0.253 176 G C -0.078 174.710 174.900 -0.187 0.000 0.979 176 G CA -0.060 44.987 45.100 -0.088 0.000 0.641 176 G HN 0.475 nan 8.290 nan 0.000 0.530 177 K N -0.576 119.810 120.400 -0.023 0.000 2.156 177 K HA 0.454 4.776 4.320 0.003 0.000 0.271 177 K C 0.944 177.575 176.600 0.052 0.000 0.995 177 K CA -0.917 55.371 56.287 0.002 0.000 0.890 177 K CB 0.710 33.351 32.500 0.235 0.000 1.073 177 K HN 0.233 nan 8.250 nan 0.000 0.454 178 W N 1.278 122.615 121.300 0.062 0.000 2.338 178 W HA -0.224 4.438 4.660 0.003 0.000 0.304 178 W C 1.995 178.511 176.519 -0.005 0.000 1.212 178 W CA 1.086 58.452 57.345 0.036 0.000 1.264 178 W CB 0.107 29.555 29.460 -0.019 0.000 1.142 178 W HN 0.757 nan 8.180 nan 0.000 0.512 179 E N -0.836 119.406 120.200 0.070 0.000 2.106 179 E HA -0.206 4.146 4.350 0.003 0.000 0.192 179 E C 1.488 177.927 176.600 -0.268 0.000 0.984 179 E CA 1.567 57.788 56.400 -0.298 0.000 0.806 179 E CB -0.398 28.827 29.700 -0.792 0.000 0.750 179 E HN 0.436 nan 8.360 nan 0.000 0.458 180 W N -0.860 120.606 121.300 0.276 0.000 2.993 180 W HA 0.220 4.882 4.660 0.003 0.000 0.290 180 W C 1.566 178.336 176.519 0.419 0.000 1.203 180 W CA -0.356 57.172 57.345 0.304 0.000 1.582 180 W CB 0.735 30.429 29.460 0.391 0.000 1.033 180 W HN 0.080 nan 8.180 nan 0.000 0.594 181 D N -1.883 118.857 120.400 0.567 0.000 2.829 181 D HA 0.256 4.897 4.640 0.003 0.000 0.250 181 D C 1.209 177.731 176.300 0.370 0.000 1.304 181 D CA 2.001 56.309 54.000 0.513 0.000 1.197 181 D CB 0.221 41.218 40.800 0.328 0.000 1.501 181 D HN -0.035 nan 8.370 nan 0.000 0.424 182 G N -0.435 108.558 108.800 0.323 0.000 2.728 182 G HA2 0.264 4.226 3.960 0.003 0.000 0.294 182 G HA3 0.264 4.226 3.960 0.003 0.000 0.294 182 G C 0.425 175.439 174.900 0.190 0.000 1.342 182 G CA -0.094 45.239 45.100 0.389 0.000 0.866 182 G HN 0.674 nan 8.290 nan 0.000 0.534 183 G N -2.081 106.871 108.800 0.253 0.000 3.039 183 G HA2 0.765 4.727 3.960 0.003 0.000 0.159 183 G HA3 0.765 4.727 3.960 0.003 0.000 0.159 183 G C 1.539 176.610 174.900 0.286 0.000 1.284 183 G CA 1.255 46.439 45.100 0.140 0.000 0.996 183 G HN 2.017 nan 8.290 nan 0.000 0.592 184 A N -0.954 122.015 122.820 0.249 0.000 1.948 184 A HA 0.030 4.352 4.320 0.003 0.000 0.220 184 A C 2.118 179.776 177.584 0.123 0.000 1.177 184 A CA 1.747 53.886 52.037 0.171 0.000 0.636 184 A CB -0.618 18.433 19.000 0.085 0.000 0.815 184 A HN 0.414 nan 8.150 nan 0.000 0.449 185 F N -1.152 118.921 119.950 0.204 0.000 2.128 185 F HA -0.063 4.466 4.527 0.002 0.000 0.295 185 F C 2.521 178.370 175.800 0.082 0.000 1.100 185 F CA 1.911 59.995 58.000 0.141 0.000 1.260 185 F CB -0.247 38.864 39.000 0.186 0.000 1.009 185 F HN 0.242 nan 8.300 nan 0.000 0.476 186 M N -0.598 119.199 119.600 0.328 0.000 2.288 186 M HA -0.115 4.367 4.480 0.003 0.000 0.266 186 M C 1.915 178.328 176.300 0.187 0.000 1.072 186 M CA 1.249 56.656 55.300 0.178 0.000 1.132 186 M CB -0.120 32.609 32.600 0.215 0.000 1.386 186 M HN 0.071 nan 8.290 nan 0.000 0.432 187 N N -0.046 118.795 118.700 0.236 0.000 2.358 187 N HA -0.083 4.659 4.740 0.003 0.000 0.209 187 N C 1.473 177.112 175.510 0.215 0.000 1.033 187 N CA 1.546 54.741 53.050 0.241 0.000 1.021 187 N CB -0.425 38.233 38.487 0.284 0.000 1.244 187 N HN 0.244 nan 8.380 nan 0.000 0.523 188 Q N 0.314 120.256 119.800 0.238 0.000 2.084 188 Q HA 0.124 4.465 4.340 0.003 0.000 0.202 188 Q C 1.419 177.549 176.000 0.216 0.000 0.978 188 Q CA 2.034 58.017 55.803 0.300 0.000 0.844 188 Q CB -0.312 28.595 28.738 0.281 0.000 0.898 188 Q HN 0.545 nan 8.270 nan 0.000 0.426 189 A N -0.196 122.650 122.820 0.044 0.000 2.308 189 A HA 0.102 4.424 4.320 0.003 0.000 0.217 189 A C 1.819 179.475 177.584 0.119 0.000 1.216 189 A CA 0.448 52.474 52.037 -0.017 0.000 0.864 189 A CB -0.207 18.595 19.000 -0.329 0.000 0.902 189 A HN 0.339 nan 8.150 nan 0.000 0.499 190 S N 0.063 115.798 115.700 0.059 0.000 2.399 190 S HA -0.226 4.245 4.470 0.003 0.000 0.231 190 S C 1.615 176.173 174.600 -0.069 0.000 1.022 190 S CA 1.278 59.467 58.200 -0.019 0.000 0.983 190 S CB -0.922 62.228 63.200 -0.084 0.000 0.803 190 S HN 0.730 nan 8.310 nan 0.000 0.480 191 H N 0.043 119.141 119.070 0.047 0.000 2.489 191 H HA -0.051 4.506 4.556 0.003 0.000 0.295 191 H C 1.343 176.504 175.328 -0.278 0.000 1.082 191 H CA 1.711 57.673 56.048 -0.142 0.000 1.295 191 H CB -0.261 29.367 29.762 -0.222 0.000 1.380 191 H HN 0.618 nan 8.280 nan 0.000 0.548 192 Y N -0.676 119.667 120.300 0.073 0.000 2.396 192 Y HA -0.024 4.527 4.550 0.002 0.000 0.292 192 Y C 2.693 178.629 175.900 0.060 0.000 1.128 192 Y CA 0.057 58.180 58.100 0.038 0.000 1.194 192 Y CB -0.131 38.284 38.460 -0.074 0.000 1.124 192 Y HN -0.149 nan 8.280 nan 0.000 0.543 193 V N 0.681 120.706 119.914 0.184 0.000 2.282 193 V HA -0.369 3.753 4.120 0.003 0.000 0.249 193 V C 1.963 178.127 176.094 0.116 0.000 1.057 193 V CA 2.415 64.802 62.300 0.144 0.000 1.032 193 V CB -0.661 31.237 31.823 0.125 0.000 0.645 193 V HN 0.387 nan 8.190 nan 0.000 0.447 194 D N 0.006 120.450 120.400 0.073 0.000 2.191 194 D HA -0.218 4.424 4.640 0.003 0.000 0.195 194 D C 1.845 178.248 176.300 0.172 0.000 1.003 194 D CA 1.573 55.614 54.000 0.069 0.000 0.867 194 D CB -0.239 40.544 40.800 -0.028 0.000 0.926 194 D HN 0.475 nan 8.370 nan 0.000 0.450 195 L N -0.387 120.954 121.223 0.196 0.000 2.291 195 L HA -0.065 4.277 4.340 0.003 0.000 0.214 195 L C 2.401 179.463 176.870 0.320 0.000 1.120 195 L CA 0.223 55.251 54.840 0.313 0.000 0.799 195 L CB -0.353 41.855 42.059 0.248 0.000 0.925 195 L HN 0.178 nan 8.230 nan 0.000 0.446 196 L N -0.148 121.260 121.223 0.309 0.000 2.027 196 L HA -0.218 4.124 4.340 0.003 0.000 0.206 196 L C 2.136 179.298 176.870 0.486 0.000 1.074 196 L CA 1.707 56.819 54.840 0.454 0.000 0.745 196 L CB -0.477 41.773 42.059 0.319 0.000 0.898 196 L HN 0.264 nan 8.230 nan 0.000 0.433 197 D N -1.149 119.446 120.400 0.325 0.000 2.162 197 D HA -0.203 4.439 4.640 0.003 0.000 0.205 197 D C 1.994 178.472 176.300 0.296 0.000 0.964 197 D CA 0.478 54.654 54.000 0.293 0.000 0.847 197 D CB -0.056 40.853 40.800 0.181 0.000 0.988 197 D HN 0.268 nan 8.370 nan 0.000 0.480 198 W N 0.868 122.233 121.300 0.109 0.000 2.379 198 W HA -0.025 4.638 4.660 0.005 0.000 0.307 198 W C 1.639 178.197 176.519 0.065 0.000 1.200 198 W CA 1.280 58.672 57.345 0.078 0.000 1.297 198 W CB -0.386 29.111 29.460 0.061 0.000 1.140 198 W HN 0.011 nan 8.180 nan 0.000 0.507 199 L N -0.706 120.527 121.223 0.016 0.000 2.049 199 L HA -0.157 4.185 4.340 0.003 0.000 0.203 199 L C 2.121 178.871 176.870 -0.200 0.000 1.074 199 L CA 1.160 55.849 54.840 -0.252 0.000 0.749 199 L CB -1.090 40.884 42.059 -0.142 0.000 0.907 199 L HN -0.172 nan 8.230 nan 0.000 0.439 200 V N -1.360 118.504 119.914 -0.084 0.000 2.949 200 V HA 0.347 4.469 4.120 0.003 0.000 0.245 200 V C 0.871 176.942 176.094 -0.038 0.000 1.086 200 V CA 0.803 62.958 62.300 -0.243 0.000 1.097 200 V CB 0.181 31.627 31.823 -0.629 0.000 0.762 200 V HN 0.622 nan 8.190 nan 0.000 0.470 201 G N -0.008 108.912 108.800 0.200 0.000 2.334 201 G HA2 0.045 4.007 3.960 0.003 0.000 0.315 201 G HA3 0.045 4.007 3.960 0.003 0.000 0.315 201 G C -3.325 171.828 174.900 0.420 0.000 1.284 201 G CA -0.850 44.421 45.100 0.285 0.000 0.985 201 G HN 0.025 nan 8.290 nan 0.000 0.504 202 P HA 0.394 nan 4.420 nan 0.000 0.266 202 P C 0.203 177.507 177.300 0.006 0.000 1.215 202 P CA -0.202 62.968 63.100 0.116 0.000 0.763 202 P CB 1.057 32.799 31.700 0.070 0.000 0.806 203 V N 4.067 123.848 119.914 -0.222 0.000 2.583 203 V HA 0.025 4.147 4.120 0.003 0.000 0.287 203 V C 1.721 177.624 176.094 -0.317 0.000 1.051 203 V CA 0.305 62.263 62.300 -0.570 0.000 1.010 203 V CB 1.071 32.501 31.823 -0.655 0.000 0.988 203 V HN 0.656 nan 8.190 nan 0.000 0.478 204 E N 2.790 122.816 120.200 -0.290 0.000 2.127 204 E HA 0.025 4.377 4.350 0.003 0.000 0.191 204 E C 0.643 177.137 176.600 -0.177 0.000 0.964 204 E CA 0.989 57.284 56.400 -0.176 0.000 0.832 204 E CB 0.644 30.278 29.700 -0.111 0.000 0.790 204 E HN 0.837 nan 8.360 nan 0.000 0.465 205 S N -0.667 114.910 115.700 -0.204 0.000 2.643 205 S HA 0.550 5.022 4.470 0.003 0.000 0.270 205 S C -0.603 173.877 174.600 -0.201 0.000 1.166 205 S CA -0.436 57.657 58.200 -0.179 0.000 0.815 205 S CB 1.762 64.892 63.200 -0.116 0.000 1.139 205 S HN 0.208 nan 8.310 nan 0.000 0.472 206 V N -1.273 118.537 119.914 -0.173 0.000 3.102 206 V HA 0.892 5.014 4.120 0.003 0.000 0.312 206 V C -1.660 174.383 176.094 -0.085 0.000 1.135 206 V CA -0.892 61.316 62.300 -0.153 0.000 1.022 206 V CB 1.536 33.234 31.823 -0.208 0.000 1.056 206 V HN 1.180 nan 8.190 nan 0.000 0.436 207 Y N 1.552 121.751 120.300 -0.169 0.000 2.477 207 Y HA 0.883 5.434 4.550 0.003 0.000 0.347 207 Y C -0.186 175.580 175.900 -0.223 0.000 0.981 207 Y CA 0.037 58.016 58.100 -0.202 0.000 1.033 207 Y CB 1.944 40.281 38.460 -0.206 0.000 1.245 207 Y HN 1.272 nan 8.280 nan 0.000 0.455 208 A N 4.209 126.546 122.820 -0.805 0.000 2.498 208 A HA 0.764 5.086 4.320 0.003 0.000 0.298 208 A C -2.437 174.836 177.584 -0.519 0.000 1.075 208 A CA -0.562 51.209 52.037 -0.444 0.000 0.714 208 A CB 1.004 19.776 19.000 -0.381 0.000 1.299 208 A HN 0.685 nan 8.150 nan 0.000 0.407 209 Y N 0.331 120.613 120.300 -0.030 0.000 2.393 209 Y HA 0.677 5.228 4.550 0.003 0.000 0.341 209 Y C 0.824 176.744 175.900 0.033 0.000 0.988 209 Y CA 0.001 58.114 58.100 0.022 0.000 1.078 209 Y CB 2.609 41.137 38.460 0.113 0.000 1.203 209 Y HN 0.868 nan 8.280 nan 0.000 0.453 210 T N -0.356 114.314 114.554 0.193 0.000 2.864 210 T HA 0.986 5.338 4.350 0.003 0.000 0.299 210 T C -1.036 173.750 174.700 0.143 0.000 1.166 210 T CA -0.787 61.421 62.100 0.180 0.000 1.007 210 T CB 2.043 70.993 68.868 0.137 0.000 1.219 210 T HN 1.030 nan 8.240 nan 0.000 0.506 211 A N 0.713 123.607 122.820 0.124 0.000 2.608 211 A HA 0.703 5.024 4.320 0.003 0.000 0.292 211 A C -0.474 177.141 177.584 0.051 0.000 1.066 211 A CA -0.981 51.103 52.037 0.079 0.000 0.676 211 A CB 1.177 20.213 19.000 0.060 0.000 1.277 211 A HN 0.906 nan 8.150 nan 0.000 0.413 212 T N 2.693 117.257 114.554 0.017 0.000 2.875 212 T HA 0.382 4.734 4.350 0.003 0.000 0.307 212 T C 0.973 175.664 174.700 -0.015 0.000 1.013 212 T CA -0.029 62.056 62.100 -0.026 0.000 0.970 212 T CB -0.260 68.570 68.868 -0.064 0.000 0.986 212 T HN 0.453 nan 8.240 nan 0.000 0.536 213 L N 1.152 122.372 121.223 -0.006 0.000 2.477 213 L HA 0.290 4.632 4.340 0.003 0.000 0.220 213 L C 2.115 178.979 176.870 -0.010 0.000 1.106 213 L CA 0.353 55.191 54.840 -0.003 0.000 0.851 213 L CB -0.064 41.998 42.059 0.006 0.000 0.994 213 L HN 0.716 nan 8.230 nan 0.000 0.462 214 A N -1.915 120.895 122.820 -0.018 0.000 1.999 214 A HA 0.249 4.571 4.320 0.003 0.000 0.190 214 A C 0.669 178.232 177.584 -0.034 0.000 1.737 214 A CA -0.335 51.692 52.037 -0.016 0.000 1.257 214 A CB 0.492 19.494 19.000 0.004 0.000 1.401 214 A HN -0.027 nan 8.150 nan 0.000 0.430 215 R N 1.069 121.525 120.500 -0.073 0.000 2.531 215 R HA 0.372 4.714 4.340 0.003 0.000 0.273 215 R C -0.517 175.691 176.300 -0.152 0.000 1.070 215 R CA -0.351 55.672 56.100 -0.128 0.000 1.112 215 R CB 0.196 30.330 30.300 -0.277 0.000 1.049 215 R HN 0.273 nan 8.270 nan 0.000 0.508 216 R N 3.192 123.612 120.500 -0.133 0.000 2.870 216 R HA 0.307 4.649 4.340 0.003 0.000 0.254 216 R C 0.137 176.335 176.300 -0.170 0.000 1.392 216 R CA 0.000 56.031 56.100 -0.115 0.000 1.322 216 R CB -0.353 29.913 30.300 -0.057 0.000 1.205 216 R HN 0.539 nan 8.270 nan 0.000 0.597 217 I N -3.112 117.318 120.570 -0.232 0.000 3.279 217 I HA 0.335 4.507 4.170 0.003 0.000 0.315 217 I C 0.453 176.410 176.117 -0.266 0.000 1.225 217 I CA -1.078 60.053 61.300 -0.281 0.000 0.947 217 I CB 1.983 39.687 38.000 -0.493 0.000 1.293 217 I HN 0.084 nan 8.210 nan 0.000 0.468 218 E N 1.202 121.199 120.200 -0.337 0.000 2.086 218 E HA 0.165 4.517 4.350 0.003 0.000 0.190 218 E C 0.911 177.036 176.600 -0.792 0.000 0.975 218 E CA 0.837 56.971 56.400 -0.444 0.000 0.813 218 E CB 0.161 29.550 29.700 -0.518 0.000 0.768 218 E HN 0.699 nan 8.360 nan 0.000 0.457 219 A N 2.141 124.346 122.820 -1.025 0.000 2.240 219 A HA 0.142 4.464 4.320 0.003 0.000 0.292 219 A C 0.223 177.503 177.584 -0.505 0.000 1.121 219 A CA -0.646 50.616 52.037 -1.291 0.000 0.851 219 A CB 0.306 18.622 19.000 -1.139 0.000 1.167 219 A HN 0.102 nan 8.150 nan 0.000 0.503 220 E N 0.141 120.181 120.200 -0.267 0.000 2.392 220 E HA 0.042 4.394 4.350 0.003 0.000 0.264 220 E C -0.912 175.688 176.600 0.000 0.000 1.024 220 E CA 0.352 56.734 56.400 -0.030 0.000 0.903 220 E CB 0.779 30.558 29.700 0.132 0.000 0.963 220 E HN 0.591 nan 8.360 nan 0.000 0.432 221 D N 1.143 121.548 120.400 0.008 0.000 2.379 221 D HA 0.092 4.733 4.640 0.003 0.000 0.208 221 D C -0.346 176.005 176.300 0.085 0.000 1.065 221 D CA -0.071 53.951 54.000 0.037 0.000 0.848 221 D CB 0.402 41.197 40.800 -0.008 0.000 0.949 221 D HN 0.330 nan 8.370 nan 0.000 0.509 222 T N -1.090 113.535 114.554 0.118 0.000 2.923 222 T HA 0.745 5.097 4.350 0.003 0.000 0.311 222 T C -0.292 174.564 174.700 0.260 0.000 1.183 222 T CA -0.445 61.742 62.100 0.144 0.000 1.020 222 T CB 2.181 71.105 68.868 0.093 0.000 1.165 222 T HN 0.299 nan 8.240 nan 0.000 0.482 223 G N 0.125 109.134 108.800 0.348 0.000 2.441 223 G HA2 0.580 4.541 3.960 0.003 0.000 0.294 223 G HA3 0.580 4.541 3.960 0.003 0.000 0.294 223 G C -2.260 172.960 174.900 0.534 0.000 1.393 223 G CA -0.503 44.884 45.100 0.479 0.000 0.796 223 G HN 0.777 nan 8.290 nan 0.000 0.494 224 V N -0.493 119.693 119.914 0.454 0.000 2.888 224 V HA 0.852 4.974 4.120 0.003 0.000 0.309 224 V C -0.134 176.122 176.094 0.269 0.000 1.114 224 V CA -0.236 62.308 62.300 0.406 0.000 0.940 224 V CB 1.773 33.788 31.823 0.320 0.000 1.021 224 V HN 1.841 nan 8.190 nan 0.000 0.426 225 A N 2.547 125.506 122.820 0.232 0.000 2.356 225 A HA 0.965 5.287 4.320 0.003 0.000 0.310 225 A C -0.198 177.447 177.584 0.101 0.000 1.075 225 A CA -0.176 51.905 52.037 0.074 0.000 0.746 225 A CB 1.589 20.567 19.000 -0.036 0.000 1.221 225 A HN 1.501 nan 8.150 nan 0.000 0.443 226 A N 1.947 124.818 122.820 0.085 0.000 2.304 226 A HA 0.808 5.129 4.320 0.003 0.000 0.301 226 A C -0.561 177.017 177.584 -0.010 0.000 1.132 226 A CA -0.263 51.816 52.037 0.070 0.000 0.819 226 A CB 0.242 19.295 19.000 0.088 0.000 1.094 226 A HN 0.956 nan 8.150 nan 0.000 0.492 227 L N 1.063 122.266 121.223 -0.033 0.000 2.455 227 L HA 0.661 5.003 4.340 0.003 0.000 0.264 227 L C -0.162 176.621 176.870 -0.146 0.000 0.968 227 L CA -0.522 54.197 54.840 -0.202 0.000 0.827 227 L CB 2.276 44.108 42.059 -0.378 0.000 1.317 227 L HN 0.858 nan 8.230 nan 0.000 0.407 228 R N 1.730 122.094 120.500 -0.227 0.000 2.561 228 R HA 0.441 4.783 4.340 0.003 0.000 0.297 228 R C -1.416 174.774 176.300 -0.184 0.000 0.969 228 R CA -0.443 55.617 56.100 -0.067 0.000 0.879 228 R CB 1.661 31.941 30.300 -0.034 0.000 1.178 228 R HN 0.549 nan 8.270 nan 0.000 0.445 229 W N 4.046 125.258 121.300 -0.147 0.000 2.283 229 W HA 0.241 4.902 4.660 0.002 0.000 0.341 229 W C 1.146 177.492 176.519 -0.288 0.000 1.206 229 W CA -0.420 56.747 57.345 -0.296 0.000 1.294 229 W CB 1.013 30.112 29.460 -0.601 0.000 1.154 229 W HN 0.647 nan 8.180 nan 0.000 0.613 230 R N 0.052 120.504 120.500 -0.079 0.000 2.105 230 R HA -0.217 4.125 4.340 0.003 0.000 0.239 230 R C 1.566 177.863 176.300 -0.006 0.000 1.135 230 R CA 2.022 58.098 56.100 -0.040 0.000 0.967 230 R CB -0.422 29.874 30.300 -0.006 0.000 0.861 230 R HN 0.531 nan 8.270 nan 0.000 0.442 231 H N -1.904 117.253 119.070 0.145 0.000 2.543 231 H HA 0.286 4.843 4.556 0.001 0.000 0.269 231 H C 1.149 176.531 175.328 0.090 0.000 1.005 231 H CA 0.447 56.544 56.048 0.083 0.000 1.146 231 H CB 0.165 29.947 29.762 0.032 0.000 1.353 231 H HN 0.358 nan 8.280 nan 0.000 0.595 232 G N -0.664 108.237 108.800 0.168 0.000 2.259 232 G HA2 -0.250 3.711 3.960 0.003 0.000 0.217 232 G HA3 -0.250 3.711 3.960 0.003 0.000 0.217 232 G C 0.792 175.838 174.900 0.243 0.000 1.001 232 G CA -0.079 45.138 45.100 0.195 0.000 0.627 232 G HN 0.892 nan 8.290 nan 0.000 0.501 233 A N 0.339 123.353 122.820 0.324 0.000 2.475 233 A HA 0.712 5.034 4.320 0.003 0.000 0.239 233 A C 0.464 178.273 177.584 0.374 0.000 1.087 233 A CA 1.264 53.460 52.037 0.265 0.000 0.779 233 A CB 0.202 19.259 19.000 0.096 0.000 1.036 233 A HN 0.772 nan 8.150 nan 0.000 0.506 234 M N -0.401 119.396 119.600 0.329 0.000 2.691 234 M HA 0.686 5.168 4.480 0.003 0.000 0.293 234 M C 0.372 176.912 176.300 0.399 0.000 1.259 234 M CA 0.330 55.846 55.300 0.360 0.000 0.827 234 M CB 2.786 35.504 32.600 0.196 0.000 1.753 234 M HN 1.144 nan 8.290 nan 0.000 0.465 235 G N -0.006 109.010 108.800 0.361 0.000 2.392 235 G HA2 0.552 4.514 3.960 0.003 0.000 0.260 235 G HA3 0.552 4.514 3.960 0.003 0.000 0.260 235 G C -1.935 173.092 174.900 0.212 0.000 1.226 235 G CA -0.135 45.135 45.100 0.284 0.000 0.913 235 G HN 0.993 nan 8.290 nan 0.000 0.483 236 S N -1.459 114.362 115.700 0.201 0.000 2.570 236 S HA 0.761 5.232 4.470 0.003 0.000 0.270 236 S C -1.280 173.417 174.600 0.162 0.000 1.149 236 S CA -0.526 57.772 58.200 0.162 0.000 0.837 236 S CB 1.962 65.253 63.200 0.152 0.000 1.124 236 S HN 1.722 nan 8.310 nan 0.000 0.465 237 I N 1.500 122.174 120.570 0.173 0.000 2.499 237 I HA 0.533 4.705 4.170 0.003 0.000 0.288 237 I C -1.748 174.482 176.117 0.189 0.000 1.048 237 I CA -0.636 60.757 61.300 0.155 0.000 1.062 237 I CB 1.428 39.549 38.000 0.202 0.000 1.238 237 I HN 0.776 nan 8.210 nan 0.000 0.426 238 N N 6.868 125.608 118.700 0.066 0.000 2.314 238 N HA 0.557 5.298 4.740 0.003 0.000 0.294 238 N C -1.526 173.992 175.510 0.014 0.000 1.029 238 N CA -0.511 52.630 53.050 0.152 0.000 0.845 238 N CB 2.941 41.590 38.487 0.270 0.000 1.321 238 N HN 0.252 nan 8.380 nan 0.000 0.481 239 V N 0.953 120.873 119.914 0.010 0.000 2.623 239 V HA 0.501 4.623 4.120 0.003 0.000 0.304 239 V C -0.254 175.834 176.094 -0.011 0.000 1.054 239 V CA -0.450 61.720 62.300 -0.218 0.000 0.882 239 V CB 2.084 33.401 31.823 -0.843 0.000 1.002 239 V HN 0.726 nan 8.190 nan 0.000 0.424 240 T N 4.862 119.454 114.554 0.063 0.000 2.916 240 T HA 0.465 4.817 4.350 0.003 0.000 0.305 240 T C 0.171 174.918 174.700 0.078 0.000 1.119 240 T CA -0.550 61.587 62.100 0.062 0.000 1.008 240 T CB 1.511 70.410 68.868 0.052 0.000 1.129 240 T HN 0.442 nan 8.240 nan 0.000 0.480 241 M N 4.084 123.740 119.600 0.094 0.000 2.494 241 M HA 0.310 4.792 4.480 0.003 0.000 0.232 241 M C 0.787 177.161 176.300 0.123 0.000 1.137 241 M CA 0.464 55.846 55.300 0.138 0.000 1.012 241 M CB -0.629 32.078 32.600 0.178 0.000 1.567 241 M HN 0.542 nan 8.290 nan 0.000 0.486 242 L N -0.200 121.079 121.223 0.093 0.000 2.700 242 L HA 0.165 4.507 4.340 0.003 0.000 0.234 242 L C 0.303 177.221 176.870 0.079 0.000 1.156 242 L CA -0.178 54.709 54.840 0.080 0.000 0.946 242 L CB -0.489 41.602 42.059 0.054 0.000 1.216 242 L HN 0.043 nan 8.230 nan 0.000 0.493 243 T N 0.067 114.672 114.554 0.084 0.000 2.928 243 T HA -0.038 4.314 4.350 0.003 0.000 0.305 243 T C -0.493 174.261 174.700 0.089 0.000 1.035 243 T CA 0.353 62.499 62.100 0.076 0.000 1.145 243 T CB 0.464 69.394 68.868 0.103 0.000 0.963 243 T HN 0.049 nan 8.240 nan 0.000 0.545 244 Y N 5.874 126.174 120.300 0.000 0.000 2.320 244 Y HA 0.403 4.955 4.550 0.003 0.000 0.334 244 Y C -1.483 174.421 175.900 0.006 0.000 1.055 244 Y CA -2.273 55.828 58.100 0.001 0.000 1.143 244 Y CB 1.404 39.859 38.460 -0.008 0.000 1.193 244 Y HN 0.428 nan 8.280 nan 0.000 0.477 245 P HA 0.061 nan 4.420 nan 0.000 0.267 245 P C -1.348 175.753 177.300 -0.332 0.000 1.289 245 P CA 0.461 63.013 63.100 -0.913 0.000 0.866 245 P CB 0.705 31.782 31.700 -1.039 0.000 1.309 246 Q N -1.503 118.170 119.800 -0.212 0.000 2.738 246 Q HA 0.282 4.624 4.340 0.003 0.000 0.301 246 Q C -1.355 174.606 176.000 -0.064 0.000 0.901 246 Q CA -0.946 54.781 55.803 -0.126 0.000 0.756 246 Q CB -0.060 28.596 28.738 -0.137 0.000 1.463 246 Q HN -0.321 nan 8.270 nan 0.000 0.432 247 N N 0.510 119.163 118.700 -0.079 0.000 2.356 247 N HA 0.018 4.760 4.740 0.003 0.000 0.252 247 N C -0.005 175.536 175.510 0.052 0.000 1.241 247 N CA 0.237 53.273 53.050 -0.023 0.000 0.861 247 N CB 0.689 39.002 38.487 -0.290 0.000 1.075 247 N HN 0.630 nan 8.380 nan 0.000 0.461 248 L N 1.334 122.673 121.223 0.193 0.000 2.433 248 L HA 0.356 4.698 4.340 0.003 0.000 0.200 248 L C 0.193 177.171 176.870 0.181 0.000 1.059 248 L CA 0.997 55.938 54.840 0.169 0.000 0.835 248 L CB 0.237 42.425 42.059 0.214 0.000 1.076 248 L HN 0.684 nan 8.230 nan 0.000 0.481 249 E N -1.543 118.811 120.200 0.257 0.000 2.381 249 E HA 0.497 4.849 4.350 0.003 0.000 0.286 249 E C -1.409 175.217 176.600 0.044 0.000 0.960 249 E CA -0.282 56.192 56.400 0.123 0.000 0.793 249 E CB 1.438 31.167 29.700 0.049 0.000 1.225 249 E HN 0.097 nan 8.360 nan 0.000 0.420 250 G N 1.982 110.806 108.800 0.041 0.000 2.782 250 G HA2 0.520 4.481 3.960 0.003 0.000 0.289 250 G HA3 0.520 4.481 3.960 0.003 0.000 0.289 250 G C -0.899 173.984 174.900 -0.028 0.000 1.463 250 G CA -0.191 44.784 45.100 -0.208 0.000 1.019 250 G HN 0.402 nan 8.290 nan 0.000 0.536 251 S N 1.324 116.951 115.700 -0.122 0.000 2.627 251 S HA 0.838 5.309 4.470 0.003 0.000 0.283 251 S C -0.909 173.724 174.600 0.054 0.000 1.127 251 S CA -0.922 57.285 58.200 0.012 0.000 0.863 251 S CB 2.342 65.520 63.200 -0.037 0.000 1.121 251 S HN 0.936 nan 8.310 nan 0.000 0.479 252 I N 0.758 121.384 120.570 0.093 0.000 2.656 252 I HA 0.581 4.753 4.170 0.003 0.000 0.292 252 I C -1.653 174.509 176.117 0.075 0.000 1.144 252 I CA -0.134 61.220 61.300 0.090 0.000 1.038 252 I CB 2.190 40.267 38.000 0.128 0.000 1.244 252 I HN 0.811 nan 8.210 nan 0.000 0.420 253 T N 7.899 122.483 114.554 0.050 0.000 2.824 253 T HA 0.630 4.982 4.350 0.003 0.000 0.282 253 T C -0.596 174.103 174.700 -0.002 0.000 0.993 253 T CA -0.313 61.812 62.100 0.042 0.000 0.967 253 T CB 1.314 70.207 68.868 0.041 0.000 0.960 253 T HN 0.330 nan 8.240 nan 0.000 0.441 254 I N 3.868 124.426 120.570 -0.021 0.000 2.499 254 I HA 0.453 4.625 4.170 0.003 0.000 0.288 254 I C -1.016 175.064 176.117 -0.062 0.000 1.048 254 I CA -0.805 60.405 61.300 -0.149 0.000 1.062 254 I CB 1.788 39.563 38.000 -0.374 0.000 1.238 254 I HN 0.326 nan 8.210 nan 0.000 0.426 255 L N 5.869 127.045 121.223 -0.079 0.000 2.349 255 L HA 0.809 5.151 4.340 0.003 0.000 0.278 255 L C 0.236 177.076 176.870 -0.051 0.000 0.996 255 L CA -0.353 54.496 54.840 0.015 0.000 0.825 255 L CB 1.832 43.929 42.059 0.063 0.000 1.243 255 L HN 0.715 nan 8.230 nan 0.000 0.412 256 G N 0.634 109.423 108.800 -0.018 0.000 3.105 256 G HA2 0.252 4.214 3.960 0.003 0.000 0.277 256 G HA3 0.252 4.214 3.960 0.003 0.000 0.277 256 G C 0.275 175.012 174.900 -0.272 0.000 1.375 256 G CA -0.260 44.627 45.100 -0.356 0.000 0.962 256 G HN 0.657 nan 8.290 nan 0.000 0.541 257 E N -0.397 119.540 120.200 -0.438 0.000 2.118 257 E HA -0.175 4.177 4.350 0.003 0.000 0.195 257 E C 1.273 177.867 176.600 -0.010 0.000 0.992 257 E CA 1.710 58.085 56.400 -0.041 0.000 0.804 257 E CB -0.081 29.598 29.700 -0.034 0.000 0.741 257 E HN 0.472 nan 8.360 nan 0.000 0.458 258 K N -1.250 119.104 120.400 -0.076 0.000 2.734 258 K HA 0.401 4.723 4.320 0.003 0.000 0.200 258 K C -0.250 176.202 176.600 -0.247 0.000 1.120 258 K CA -0.089 56.138 56.287 -0.100 0.000 1.067 258 K CB 1.431 33.901 32.500 -0.050 0.000 0.771 258 K HN 0.096 nan 8.250 nan 0.000 0.481 259 G N 0.109 108.683 108.800 -0.376 0.000 2.720 259 G HA2 0.500 4.461 3.960 0.003 0.000 0.295 259 G HA3 0.500 4.461 3.960 0.003 0.000 0.295 259 G C -1.567 172.962 174.900 -0.618 0.000 1.437 259 G CA -0.500 43.992 45.100 -1.014 0.000 0.886 259 G HN -0.056 nan 8.290 nan 0.000 0.509 260 T N 0.569 114.623 114.554 -0.833 0.000 3.143 260 T HA 0.545 4.897 4.350 0.003 0.000 0.312 260 T C -0.836 173.657 174.700 -0.345 0.000 0.986 260 T CA -0.310 61.595 62.100 -0.325 0.000 1.024 260 T CB 1.569 70.295 68.868 -0.236 0.000 1.030 260 T HN 0.526 nan 8.240 nan 0.000 0.448 261 V N 3.587 123.492 119.914 -0.016 0.000 2.680 261 V HA 0.676 4.798 4.120 0.003 0.000 0.309 261 V C -0.147 176.026 176.094 0.132 0.000 1.052 261 V CA -0.984 61.374 62.300 0.096 0.000 0.908 261 V CB 2.210 34.196 31.823 0.272 0.000 1.001 261 V HN 0.720 nan 8.190 nan 0.000 0.431 262 R N 2.962 123.557 120.500 0.158 0.000 2.476 262 R HA 0.689 5.030 4.340 0.003 0.000 0.305 262 R C -1.885 174.511 176.300 0.159 0.000 0.965 262 R CA -0.418 55.761 56.100 0.132 0.000 0.867 262 R CB 1.965 32.320 30.300 0.092 0.000 1.176 262 R HN 0.544 nan 8.270 nan 0.000 0.447 263 V N 4.783 124.788 119.914 0.151 0.000 2.318 263 V HA 0.484 4.606 4.120 0.003 0.000 0.271 263 V C 0.796 176.955 176.094 0.110 0.000 1.030 263 V CA -0.355 62.032 62.300 0.144 0.000 0.844 263 V CB 0.825 32.748 31.823 0.167 0.000 1.015 263 V HN 0.964 nan 8.190 nan 0.000 0.460 264 G N 2.718 111.569 108.800 0.085 0.000 2.890 264 G HA2 0.832 4.794 3.960 0.003 0.000 0.189 264 G HA3 0.832 4.794 3.960 0.003 0.000 0.189 264 G C 0.242 175.169 174.900 0.044 0.000 1.342 264 G CA -0.218 44.918 45.100 0.060 0.000 1.026 264 G HN 1.459 nan 8.290 nan 0.000 0.579 265 G N -2.500 106.313 108.800 0.020 0.000 2.728 265 G HA2 0.107 4.069 3.960 0.003 0.000 0.294 265 G HA3 0.107 4.069 3.960 0.003 0.000 0.294 265 G C 0.924 175.825 174.900 0.002 0.000 1.342 265 G CA 0.635 45.723 45.100 -0.019 0.000 0.866 265 G HN 1.889 nan 8.290 nan 0.000 0.534 266 V N -3.284 116.591 119.914 -0.065 0.000 3.041 266 V HA 0.525 4.647 4.120 0.003 0.000 0.260 266 V C 1.532 177.756 176.094 0.217 0.000 1.105 266 V CA 2.204 64.516 62.300 0.021 0.000 1.125 266 V CB -0.160 31.573 31.823 -0.150 0.000 0.730 266 V HN 2.580 nan 8.190 nan 0.000 0.479 267 A N 0.468 123.363 122.820 0.125 0.000 3.422 267 A HA 0.588 4.910 4.320 0.003 0.000 0.271 267 A C 0.368 178.097 177.584 0.241 0.000 1.104 267 A CA 0.152 52.395 52.037 0.344 0.000 0.899 267 A CB 0.285 19.520 19.000 0.392 0.000 1.309 267 A HN 1.587 nan 8.150 nan 0.000 0.580 268 V N -0.151 119.918 119.914 0.258 0.000 5.404 268 V HA -0.318 3.804 4.120 0.003 0.000 0.249 268 V C 0.621 176.779 176.094 0.106 0.000 0.682 268 V CA 1.865 64.274 62.300 0.183 0.000 0.608 268 V CB -2.476 29.466 31.823 0.199 0.000 0.311 268 V HN 1.133 nan 8.190 nan 0.000 0.680 269 N N -0.084 118.646 118.700 0.050 0.000 2.171 269 N HA 0.115 4.857 4.740 0.003 0.000 0.212 269 N C 0.643 176.153 175.510 -0.001 0.000 1.184 269 N CA 0.138 53.192 53.050 0.007 0.000 0.888 269 N CB 0.857 39.298 38.487 -0.076 0.000 1.038 269 N HN 0.805 nan 8.380 nan 0.000 0.517 270 R N 1.142 121.652 120.500 0.017 0.000 2.545 270 R HA 0.384 4.726 4.340 0.003 0.000 0.289 270 R C -0.893 175.438 176.300 0.051 0.000 1.327 270 R CA -0.518 55.593 56.100 0.019 0.000 1.040 270 R CB 0.687 30.988 30.300 0.002 0.000 1.176 270 R HN -0.001 nan 8.270 nan 0.000 0.518 271 I N 4.410 125.016 120.570 0.059 0.000 2.872 271 I HA -0.168 4.003 4.170 0.003 0.000 0.287 271 I C 0.549 176.720 176.117 0.089 0.000 1.197 271 I CA 0.816 62.175 61.300 0.097 0.000 1.390 271 I CB 0.498 38.533 38.000 0.059 0.000 1.400 271 I HN 0.607 nan 8.210 nan 0.000 0.544 272 D N 4.469 124.934 120.400 0.108 0.000 2.392 272 D HA 0.089 4.731 4.640 0.003 0.000 0.206 272 D C 0.191 176.556 176.300 0.109 0.000 1.046 272 D CA 0.611 54.663 54.000 0.088 0.000 0.865 272 D CB 0.537 41.380 40.800 0.071 0.000 0.969 272 D HN 0.445 nan 8.370 nan 0.000 0.509 273 E N -0.099 120.195 120.200 0.157 0.000 2.311 273 E HA 0.248 4.600 4.350 0.003 0.000 0.281 273 E C -1.985 174.771 176.600 0.261 0.000 0.905 273 E CA -0.685 55.808 56.400 0.155 0.000 0.778 273 E CB 1.637 31.394 29.700 0.094 0.000 1.240 273 E HN -0.053 nan 8.360 nan 0.000 0.410 274 W N 6.849 128.143 121.300 -0.010 0.000 2.725 274 W HA 0.367 5.031 4.660 0.007 0.000 0.305 274 W C -1.630 174.847 176.519 -0.071 0.000 1.045 274 W CA -0.433 56.910 57.345 -0.003 0.000 1.202 274 W CB 0.652 30.182 29.460 0.117 0.000 1.083 274 W HN 0.490 nan 8.180 nan 0.000 0.343 275 K N 5.189 125.330 120.400 -0.431 0.000 2.507 275 K HA 0.592 4.914 4.320 0.003 0.000 0.252 275 K C -1.385 174.704 176.600 -0.852 0.000 0.943 275 K CA -0.716 55.350 56.287 -0.368 0.000 0.808 275 K CB 2.310 34.668 32.500 -0.236 0.000 1.142 275 K HN 0.064 nan 8.250 nan 0.000 0.426 276 F N 0.352 120.129 119.950 -0.288 0.000 2.540 276 F HA 0.334 4.862 4.527 0.002 0.000 0.317 276 F C 1.114 176.813 175.800 -0.168 0.000 1.104 276 F CA -0.796 57.013 58.000 -0.320 0.000 0.913 276 F CB 1.972 40.728 39.000 -0.407 0.000 1.170 276 F HN 0.679 nan 8.300 nan 0.000 0.450 277 A N 1.300 124.120 122.820 -0.000 0.000 1.933 277 A HA -0.036 4.285 4.320 0.003 0.000 0.218 277 A C 0.633 178.233 177.584 0.028 0.000 1.175 277 A CA 1.264 53.301 52.037 0.001 0.000 0.628 277 A CB -0.270 18.720 19.000 -0.016 0.000 0.814 277 A HN 0.692 nan 8.150 nan 0.000 0.444 278 E N 0.115 120.340 120.200 0.041 0.000 2.199 278 E HA 0.401 4.753 4.350 0.003 0.000 0.269 278 E C -2.729 173.897 176.600 0.044 0.000 0.899 278 E CA -2.283 54.135 56.400 0.030 0.000 0.772 278 E CB 1.390 31.094 29.700 0.007 0.000 1.155 278 E HN 0.165 nan 8.360 nan 0.000 0.408 279 P HA 0.092 nan 4.420 nan 0.000 0.272 279 P C -0.789 176.571 177.300 0.099 0.000 1.230 279 P CA 0.145 63.293 63.100 0.080 0.000 0.788 279 P CB 0.712 32.446 31.700 0.056 0.000 0.949 280 H N 1.131 120.203 119.070 0.003 0.000 3.038 280 H HA 0.187 4.744 4.556 0.003 0.000 0.362 280 H C -2.270 173.068 175.328 0.018 0.000 1.167 280 H CA -1.726 54.314 56.048 -0.013 0.000 1.197 280 H CB 2.348 32.073 29.762 -0.062 0.000 1.840 280 H HN 0.090 nan 8.280 nan 0.000 0.540 281 P HA -0.113 nan 4.420 nan 0.000 0.219 281 P C 0.777 178.120 177.300 0.071 0.000 1.146 281 P CA 1.071 64.111 63.100 -0.099 0.000 0.808 281 P CB 0.398 31.980 31.700 -0.197 0.000 0.779 282 D N -0.494 120.117 120.400 0.350 0.000 2.265 282 D HA -0.141 4.501 4.640 0.003 0.000 0.208 282 D C 1.231 177.568 176.300 0.061 0.000 0.977 282 D CA 0.900 55.034 54.000 0.223 0.000 0.871 282 D CB -0.741 40.214 40.800 0.257 0.000 0.925 282 D HN 0.180 nan 8.370 nan 0.000 0.485 283 D N 0.393 120.906 120.400 0.188 0.000 2.354 283 D HA -0.108 4.533 4.640 0.003 0.000 0.216 283 D C 0.867 177.158 176.300 -0.015 0.000 0.970 283 D CA 0.768 54.878 54.000 0.184 0.000 0.905 283 D CB 0.058 41.038 40.800 0.299 0.000 0.903 283 D HN 0.243 nan 8.370 nan 0.000 0.508 284 D N -0.683 119.700 120.400 -0.029 0.000 2.417 284 D HA 0.058 4.700 4.640 0.003 0.000 0.207 284 D C 1.142 177.395 176.300 -0.079 0.000 1.075 284 D CA 0.183 54.158 54.000 -0.041 0.000 0.851 284 D CB 0.367 41.159 40.800 -0.014 0.000 0.976 284 D HN 0.151 nan 8.370 nan 0.000 0.505 285 K N 0.468 120.797 120.400 -0.119 0.000 2.397 285 K HA 0.154 4.476 4.320 0.003 0.000 0.202 285 K C 1.187 177.690 176.600 -0.162 0.000 1.022 285 K CA -0.231 55.989 56.287 -0.112 0.000 1.141 285 K CB 1.056 33.506 32.500 -0.083 0.000 0.857 285 K HN -0.017 nan 8.250 nan 0.000 0.514 286 I N 1.418 121.842 120.570 -0.243 0.000 2.127 286 I HA -0.258 3.914 4.170 0.003 0.000 0.241 286 I C 2.364 178.403 176.117 -0.130 0.000 1.075 286 I CA 1.476 62.603 61.300 -0.289 0.000 1.334 286 I CB -0.787 37.029 38.000 -0.307 0.000 1.040 286 I HN 0.246 nan 8.210 nan 0.000 0.405 287 R N 0.741 121.192 120.500 -0.082 0.000 2.091 287 R HA -0.216 4.125 4.340 0.003 0.000 0.238 287 R C 2.201 178.515 176.300 0.022 0.000 1.136 287 R CA 1.879 57.968 56.100 -0.019 0.000 0.959 287 R CB -0.195 30.095 30.300 -0.017 0.000 0.856 287 R HN 0.580 nan 8.270 nan 0.000 0.437 288 E N -0.320 119.877 120.200 -0.004 0.000 2.107 288 E HA -0.108 4.244 4.350 0.003 0.000 0.191 288 E C 1.696 178.332 176.600 0.061 0.000 0.982 288 E CA 1.029 57.447 56.400 0.029 0.000 0.809 288 E CB -0.079 29.614 29.700 -0.012 0.000 0.756 288 E HN 0.311 nan 8.360 nan 0.000 0.459 289 A N 1.235 124.059 122.820 0.007 0.000 1.969 289 A HA -0.163 4.159 4.320 0.003 0.000 0.218 289 A C 1.870 179.475 177.584 0.035 0.000 1.169 289 A CA 1.385 53.430 52.037 0.013 0.000 0.635 289 A CB -0.506 18.472 19.000 -0.037 0.000 0.810 289 A HN 0.267 nan 8.150 nan 0.000 0.445 290 N N -1.157 117.562 118.700 0.031 0.000 2.106 290 N HA -0.159 4.583 4.740 0.003 0.000 0.188 290 N C 1.557 177.091 175.510 0.040 0.000 1.029 290 N CA 1.639 54.707 53.050 0.030 0.000 0.848 290 N CB -0.704 37.797 38.487 0.024 0.000 1.007 290 N HN 0.627 nan 8.380 nan 0.000 0.423 291 Y N 1.923 122.219 120.300 -0.007 0.000 2.097 291 Y HA -0.219 4.333 4.550 0.003 0.000 0.282 291 Y C 2.591 178.500 175.900 0.016 0.000 1.152 291 Y CA 2.065 60.167 58.100 0.003 0.000 1.136 291 Y CB -0.327 38.133 38.460 -0.001 0.000 0.975 291 Y HN 0.188 nan 8.280 nan 0.000 0.498 292 E N -1.009 119.320 120.200 0.215 0.000 2.049 292 E HA -0.242 4.110 4.350 0.003 0.000 0.198 292 E C 1.967 178.606 176.600 0.066 0.000 1.007 292 E CA 2.334 58.820 56.400 0.144 0.000 0.809 292 E CB -0.278 29.491 29.700 0.116 0.000 0.749 292 E HN 0.467 nan 8.360 nan 0.000 0.450 293 T N -0.092 114.490 114.554 0.047 0.000 2.737 293 T HA -0.109 4.242 4.350 0.003 0.000 0.265 293 T C 1.906 176.620 174.700 0.024 0.000 1.038 293 T CA 1.697 63.823 62.100 0.045 0.000 1.144 293 T CB -0.497 68.397 68.868 0.044 0.000 0.866 293 T HN 0.256 nan 8.240 nan 0.000 0.434 294 T N 2.200 116.730 114.554 -0.041 0.000 2.759 294 T HA -0.127 4.225 4.350 0.003 0.000 0.269 294 T C 2.375 177.047 174.700 -0.047 0.000 1.042 294 T CA 1.539 63.591 62.100 -0.080 0.000 1.140 294 T CB -0.462 68.299 68.868 -0.177 0.000 0.864 294 T HN 0.589 nan 8.240 nan 0.000 0.455 295 S N 1.659 117.302 115.700 -0.095 0.000 2.447 295 S HA -0.057 4.415 4.470 0.003 0.000 0.233 295 S C 1.873 176.513 174.600 0.066 0.000 1.006 295 S CA 0.898 59.068 58.200 -0.050 0.000 0.957 295 S CB -0.616 62.558 63.200 -0.043 0.000 0.773 295 S HN 0.474 nan 8.310 nan 0.000 0.507 296 V N -2.039 117.930 119.914 0.092 0.000 3.514 296 V HA 0.400 4.522 4.120 0.003 0.000 0.301 296 V C 0.552 176.732 176.094 0.143 0.000 1.346 296 V CA -0.983 61.402 62.300 0.141 0.000 1.156 296 V CB -1.984 29.913 31.823 0.124 0.000 1.029 296 V HN 0.429 nan 8.190 nan 0.000 0.428 297 Y N 2.865 123.147 120.300 -0.030 0.000 2.721 297 Y HA 0.444 4.996 4.550 0.003 0.000 0.329 297 Y C 1.390 177.124 175.900 -0.278 0.000 1.211 297 Y CA 0.844 58.874 58.100 -0.115 0.000 1.512 297 Y CB 0.359 38.748 38.460 -0.118 0.000 1.249 297 Y HN 0.471 nan 8.280 nan 0.000 0.549 298 G N 4.352 112.613 108.800 -0.898 0.000 2.217 298 G HA2 -0.282 3.680 3.960 0.003 0.000 0.246 298 G HA3 -0.282 3.680 3.960 0.003 0.000 0.246 298 G C -0.102 174.170 174.900 -1.048 0.000 0.990 298 G CA 0.190 44.561 45.100 -1.215 0.000 0.627 298 G HN 0.590 nan 8.290 nan 0.000 0.522 299 F N 1.118 121.001 119.950 -0.111 0.000 2.566 299 F HA 0.558 5.087 4.527 0.003 0.000 0.347 299 F C 1.457 177.270 175.800 0.021 0.000 1.515 299 F CA -0.410 57.578 58.000 -0.021 0.000 1.103 299 F CB 0.789 39.772 39.000 -0.028 0.000 1.385 299 F HN 0.130 nan 8.300 nan 0.000 0.560 300 G N -1.302 107.558 108.800 0.100 0.000 2.712 300 G HA2 -0.119 3.842 3.960 0.003 0.000 0.212 300 G HA3 -0.119 3.842 3.960 0.003 0.000 0.212 300 G C 1.185 176.126 174.900 0.067 0.000 1.142 300 G CA 0.293 45.422 45.100 0.048 0.000 0.789 300 G HN 0.447 nan 8.290 nan 0.000 0.535 301 H N 1.461 120.583 119.070 0.086 0.000 2.390 301 H HA -0.057 4.501 4.556 0.003 0.000 0.298 301 H C 0.023 175.506 175.328 0.259 0.000 1.106 301 H CA 1.903 58.032 56.048 0.136 0.000 1.297 301 H CB -0.697 29.067 29.762 0.003 0.000 1.375 301 H HN 0.352 nan 8.280 nan 0.000 0.509 302 P HA -0.111 nan 4.420 nan 0.000 0.218 302 P C 1.138 178.623 177.300 0.310 0.000 1.149 302 P CA 0.992 64.270 63.100 0.297 0.000 0.817 302 P CB 0.061 31.865 31.700 0.173 0.000 0.785 303 L N -2.361 118.991 121.223 0.214 0.000 2.046 303 L HA -0.180 4.161 4.340 0.003 0.000 0.208 303 L C 2.595 179.536 176.870 0.119 0.000 1.077 303 L CA 1.733 56.666 54.840 0.155 0.000 0.747 303 L CB -1.412 40.717 42.059 0.117 0.000 0.896 303 L HN -0.063 nan 8.230 nan 0.000 0.432 304 Y N -1.335 118.971 120.300 0.010 0.000 2.163 304 Y HA -0.322 4.229 4.550 0.003 0.000 0.288 304 Y C 2.491 178.311 175.900 -0.133 0.000 1.136 304 Y CA 1.533 59.583 58.100 -0.083 0.000 1.147 304 Y CB -0.210 38.155 38.460 -0.158 0.000 0.987 304 Y HN 0.028 nan 8.280 nan 0.000 0.509 305 Y N 0.355 120.581 120.300 -0.125 0.000 2.333 305 Y HA -0.241 4.311 4.550 0.003 0.000 0.290 305 Y C 2.271 177.883 175.900 -0.480 0.000 1.144 305 Y CA 1.781 59.700 58.100 -0.302 0.000 1.228 305 Y CB -0.553 37.786 38.460 -0.201 0.000 0.985 305 Y HN 0.303 nan 8.280 nan 0.000 0.542 306 D N -0.070 120.146 120.400 -0.306 0.000 2.104 306 D HA -0.246 4.396 4.640 0.003 0.000 0.194 306 D C 2.045 178.202 176.300 -0.239 0.000 0.994 306 D CA 1.711 55.510 54.000 -0.334 0.000 0.830 306 D CB -0.460 40.296 40.800 -0.072 0.000 0.959 306 D HN 0.290 nan 8.370 nan 0.000 0.452 307 N N -0.388 118.157 118.700 -0.258 0.000 2.166 307 N HA -0.139 4.603 4.740 0.003 0.000 0.186 307 N C 1.875 177.188 175.510 -0.329 0.000 1.019 307 N CA 1.194 54.093 53.050 -0.252 0.000 0.856 307 N CB 0.078 38.395 38.487 -0.282 0.000 0.993 307 N HN 0.129 nan 8.380 nan 0.000 0.426 308 V N 1.534 121.111 119.914 -0.563 0.000 2.295 308 V HA -0.210 3.912 4.120 0.003 0.000 0.246 308 V C 2.406 178.268 176.094 -0.387 0.000 1.049 308 V CA 1.317 63.185 62.300 -0.721 0.000 1.024 308 V CB -0.381 30.887 31.823 -0.926 0.000 0.648 308 V HN 0.249 nan 8.190 nan 0.000 0.447 309 I N 0.480 120.919 120.570 -0.219 0.000 2.142 309 I HA -0.240 3.931 4.170 0.003 0.000 0.240 309 I C 2.383 178.449 176.117 -0.086 0.000 1.078 309 I CA 1.610 62.855 61.300 -0.092 0.000 1.343 309 I CB -0.533 37.428 38.000 -0.065 0.000 1.046 309 I HN 0.329 nan 8.210 nan 0.000 0.405 310 N N -0.019 118.627 118.700 -0.091 0.000 2.149 310 N HA -0.228 4.514 4.740 0.003 0.000 0.188 310 N C 1.933 177.426 175.510 -0.027 0.000 1.019 310 N CA 1.581 54.604 53.050 -0.046 0.000 0.857 310 N CB -0.880 37.584 38.487 -0.038 0.000 0.997 310 N HN 0.470 nan 8.380 nan 0.000 0.426 311 C N 0.785 120.070 119.300 -0.027 0.000 2.446 311 C HA 0.086 4.548 4.460 0.003 0.000 0.277 311 C C 2.500 177.507 174.990 0.029 0.000 1.275 311 C CA 0.204 59.252 59.018 0.049 0.000 1.727 311 C CB -1.148 26.715 27.740 0.205 0.000 2.010 311 C HN 0.385 nan 8.230 nan 0.000 0.486 312 L N 0.108 121.313 121.223 -0.029 0.000 2.376 312 L HA 0.033 4.375 4.340 0.003 0.000 0.219 312 L C 2.766 179.596 176.870 -0.066 0.000 1.133 312 L CA 0.878 55.663 54.840 -0.092 0.000 0.816 312 L CB -0.587 41.364 42.059 -0.180 0.000 0.933 312 L HN 0.333 nan 8.230 nan 0.000 0.449 313 R N -0.094 120.382 120.500 -0.039 0.000 2.275 313 R HA 0.067 4.409 4.340 0.003 0.000 0.199 313 R C 1.296 177.590 176.300 -0.009 0.000 0.989 313 R CA 0.656 56.743 56.100 -0.021 0.000 1.016 313 R CB 0.204 30.497 30.300 -0.012 0.000 0.918 313 R HN 0.434 nan 8.270 nan 0.000 0.473 314 G N 0.726 109.523 108.800 -0.006 0.000 2.163 314 G HA2 -0.179 3.782 3.960 0.003 0.000 0.213 314 G HA3 -0.179 3.782 3.960 0.003 0.000 0.213 314 G C 0.206 175.110 174.900 0.007 0.000 0.991 314 G CA 0.205 45.307 45.100 0.003 0.000 0.653 314 G HN 0.293 nan 8.290 nan 0.000 0.518 315 D N -0.554 119.851 120.400 0.007 0.000 2.366 315 D HA 0.258 4.900 4.640 0.003 0.000 0.205 315 D C 0.778 177.087 176.300 0.015 0.000 1.022 315 D CA 0.493 54.499 54.000 0.010 0.000 0.868 315 D CB 0.634 41.439 40.800 0.008 0.000 0.953 315 D HN 0.344 nan 8.370 nan 0.000 0.514 316 C N 1.795 121.106 119.300 0.018 0.000 2.547 316 C HA 0.294 4.756 4.460 0.003 0.000 0.313 316 C C 0.006 175.018 174.990 0.037 0.000 1.191 316 C CA -0.866 58.167 59.018 0.026 0.000 1.474 316 C CB 2.060 29.813 27.740 0.022 0.000 2.081 316 C HN 0.033 nan 8.230 nan 0.000 0.476 317 E N 3.053 123.273 120.200 0.033 0.000 2.373 317 E HA 0.241 4.593 4.350 0.003 0.000 0.267 317 E C -2.182 174.450 176.600 0.054 0.000 1.032 317 E CA -1.410 55.009 56.400 0.031 0.000 0.889 317 E CB 0.446 30.161 29.700 0.025 0.000 0.984 317 E HN 0.418 nan 8.360 nan 0.000 0.425 318 P HA 0.025 nan 4.420 nan 0.000 0.271 318 P C 0.597 177.950 177.300 0.089 0.000 1.216 318 P CA 0.070 63.243 63.100 0.121 0.000 0.771 318 P CB 0.699 32.436 31.700 0.061 0.000 0.864 319 E N 2.054 122.308 120.200 0.089 0.000 2.049 319 E HA -0.154 4.197 4.350 0.003 0.000 0.198 319 E C -0.240 176.423 176.600 0.105 0.000 1.007 319 E CA 1.412 57.871 56.400 0.099 0.000 0.809 319 E CB -0.023 29.726 29.700 0.082 0.000 0.749 319 E HN 0.391 nan 8.360 nan 0.000 0.450 320 T N 2.211 116.858 114.554 0.154 0.000 3.150 320 T HA 0.131 4.482 4.350 0.003 0.000 0.383 320 T C -1.053 173.721 174.700 0.123 0.000 1.313 320 T CA -0.554 61.621 62.100 0.125 0.000 1.235 320 T CB 0.815 69.756 68.868 0.122 0.000 1.088 320 T HN 0.271 nan 8.240 nan 0.000 0.556 321 D N 1.580 121.997 120.400 0.028 0.000 2.403 321 D HA 0.322 4.964 4.640 0.003 0.000 0.278 321 D C 1.788 178.069 176.300 -0.033 0.000 1.230 321 D CA -0.330 53.629 54.000 -0.069 0.000 1.062 321 D CB -0.203 40.519 40.800 -0.130 0.000 1.119 321 D HN 0.281 nan 8.370 nan 0.000 0.557 322 G N -1.006 107.753 108.800 -0.067 0.000 2.404 322 G HA2 -0.245 3.717 3.960 0.003 0.000 0.215 322 G HA3 -0.245 3.717 3.960 0.003 0.000 0.215 322 G C 1.658 176.547 174.900 -0.018 0.000 1.174 322 G CA 0.575 45.648 45.100 -0.044 0.000 0.780 322 G HN 0.391 nan 8.290 nan 0.000 0.537 323 R N 0.155 120.646 120.500 -0.015 0.000 2.083 323 R HA -0.052 4.290 4.340 0.003 0.000 0.237 323 R C 2.551 178.880 176.300 0.047 0.000 1.137 323 R CA 1.360 57.471 56.100 0.018 0.000 0.951 323 R CB -0.229 30.081 30.300 0.017 0.000 0.851 323 R HN 0.207 nan 8.270 nan 0.000 0.434 324 E N -0.103 120.124 120.200 0.045 0.000 2.130 324 E HA -0.159 4.193 4.350 0.003 0.000 0.196 324 E C 2.085 178.716 176.600 0.051 0.000 0.998 324 E CA 1.553 57.990 56.400 0.062 0.000 0.806 324 E CB -0.483 29.248 29.700 0.052 0.000 0.738 324 E HN 0.537 nan 8.360 nan 0.000 0.459 325 G N 1.083 109.905 108.800 0.037 0.000 2.440 325 G HA2 -0.227 3.734 3.960 0.003 0.000 0.218 325 G HA3 -0.227 3.734 3.960 0.003 0.000 0.218 325 G C 1.708 176.652 174.900 0.073 0.000 1.154 325 G CA 0.496 45.617 45.100 0.036 0.000 0.767 325 G HN 0.211 nan 8.290 nan 0.000 0.552 326 L N -0.339 120.942 121.223 0.097 0.000 2.201 326 L HA -0.069 4.273 4.340 0.003 0.000 0.212 326 L C 2.990 179.999 176.870 0.233 0.000 1.105 326 L CA 0.782 55.744 54.840 0.203 0.000 0.775 326 L CB -0.240 41.927 42.059 0.179 0.000 0.913 326 L HN 0.236 nan 8.230 nan 0.000 0.440 327 Q N 0.194 120.075 119.800 0.134 0.000 2.030 327 Q HA -0.202 4.140 4.340 0.003 0.000 0.204 327 Q C 2.469 178.501 176.000 0.053 0.000 0.986 327 Q CA 2.377 58.235 55.803 0.092 0.000 0.843 327 Q CB -0.170 28.625 28.738 0.094 0.000 0.904 327 Q HN 0.535 nan 8.270 nan 0.000 0.420 328 S N -0.960 114.773 115.700 0.056 0.000 2.470 328 S HA -0.052 4.420 4.470 0.003 0.000 0.225 328 S C 1.755 176.361 174.600 0.011 0.000 1.006 328 S CA 0.603 58.817 58.200 0.024 0.000 0.934 328 S CB -0.233 62.979 63.200 0.021 0.000 0.778 328 S HN 0.342 nan 8.310 nan 0.000 0.517 329 L N 2.016 123.282 121.223 0.072 0.000 2.141 329 L HA 0.284 4.625 4.340 0.003 0.000 0.209 329 L C 2.585 179.476 176.870 0.033 0.000 1.094 329 L CA 1.475 56.382 54.840 0.110 0.000 0.763 329 L CB -1.166 41.042 42.059 0.248 0.000 0.908 329 L HN 0.357 nan 8.230 nan 0.000 0.437 330 A N -0.592 122.195 122.820 -0.054 0.000 1.898 330 A HA -0.147 4.175 4.320 0.003 0.000 0.216 330 A C 2.248 179.616 177.584 -0.360 0.000 1.181 330 A CA 1.896 53.648 52.037 -0.475 0.000 0.620 330 A CB -0.803 17.879 19.000 -0.531 0.000 0.819 330 A HN 0.469 nan 8.150 nan 0.000 0.442 331 L N -0.776 120.316 121.223 -0.218 0.000 2.056 331 L HA -0.148 4.194 4.340 0.003 0.000 0.207 331 L C 2.541 179.276 176.870 -0.224 0.000 1.078 331 L CA 0.971 55.686 54.840 -0.209 0.000 0.749 331 L CB -0.447 41.530 42.059 -0.136 0.000 0.901 331 L HN 0.359 nan 8.230 nan 0.000 0.433 332 L N -0.896 120.206 121.223 -0.201 0.000 2.042 332 L HA -0.236 4.106 4.340 0.003 0.000 0.210 332 L C 2.557 179.198 176.870 -0.382 0.000 1.076 332 L CA 1.628 56.285 54.840 -0.306 0.000 0.749 332 L CB -0.777 41.127 42.059 -0.259 0.000 0.893 332 L HN 0.288 nan 8.230 nan 0.000 0.432 333 T N -0.537 113.857 114.554 -0.267 0.000 2.777 333 T HA -0.110 4.242 4.350 0.003 0.000 0.266 333 T C 2.014 176.581 174.700 -0.222 0.000 1.040 333 T CA 1.120 63.095 62.100 -0.209 0.000 1.141 333 T CB -0.253 68.474 68.868 -0.235 0.000 0.868 333 T HN 0.432 nan 8.240 nan 0.000 0.444 334 A N 1.269 123.918 122.820 -0.285 0.000 1.902 334 A HA -0.026 4.296 4.320 0.003 0.000 0.217 334 A C 2.290 179.730 177.584 -0.240 0.000 1.181 334 A CA 1.214 53.092 52.037 -0.266 0.000 0.623 334 A CB -0.844 17.987 19.000 -0.281 0.000 0.818 334 A HN 0.495 nan 8.150 nan 0.000 0.443 335 I N -1.774 118.641 120.570 -0.257 0.000 2.163 335 I HA -0.279 3.892 4.170 0.003 0.000 0.243 335 I C 2.400 178.438 176.117 -0.130 0.000 1.085 335 I CA 1.399 62.531 61.300 -0.279 0.000 1.347 335 I CB -0.355 37.404 38.000 -0.403 0.000 1.044 335 I HN 0.355 nan 8.210 nan 0.000 0.408 336 Y N 0.919 121.078 120.300 -0.235 0.000 2.263 336 Y HA -0.104 4.448 4.550 0.003 0.000 0.292 336 Y C 2.684 178.456 175.900 -0.215 0.000 1.130 336 Y CA 0.928 58.921 58.100 -0.178 0.000 1.179 336 Y CB -0.705 37.705 38.460 -0.083 0.000 0.998 336 Y HN 0.097 nan 8.280 nan 0.000 0.532 337 R N -1.013 119.453 120.500 -0.056 0.000 2.075 337 R HA -0.134 4.208 4.340 0.003 0.000 0.232 337 R C 2.649 178.837 176.300 -0.188 0.000 1.126 337 R CA 1.370 57.392 56.100 -0.130 0.000 0.963 337 R CB -0.520 29.698 30.300 -0.138 0.000 0.858 337 R HN 0.122 nan 8.270 nan 0.000 0.435 338 S N 0.324 115.875 115.700 -0.249 0.000 2.368 338 S HA -0.147 4.325 4.470 0.003 0.000 0.225 338 S C 1.989 176.314 174.600 -0.459 0.000 1.030 338 S CA 1.359 59.321 58.200 -0.398 0.000 0.999 338 S CB -0.084 62.812 63.200 -0.507 0.000 0.844 338 S HN 0.451 nan 8.310 nan 0.000 0.459 339 A N 1.554 124.171 122.820 -0.338 0.000 1.929 339 A HA 0.033 4.355 4.320 0.003 0.000 0.216 339 A C 2.189 179.667 177.584 -0.176 0.000 1.176 339 A CA 1.364 53.242 52.037 -0.265 0.000 0.628 339 A CB -0.595 18.312 19.000 -0.155 0.000 0.816 339 A HN 0.627 nan 8.150 nan 0.000 0.444 340 R N -0.417 119.976 120.500 -0.180 0.000 2.093 340 R HA -0.093 4.249 4.340 0.003 0.000 0.224 340 R C 0.424 176.648 176.300 -0.127 0.000 1.101 340 R CA 1.626 57.631 56.100 -0.158 0.000 0.979 340 R CB -0.169 30.000 30.300 -0.218 0.000 0.877 340 R HN 0.323 nan 8.270 nan 0.000 0.441 341 D N -0.613 119.701 120.400 -0.143 0.000 2.339 341 D HA 0.113 4.755 4.640 0.003 0.000 0.217 341 D C 0.740 176.995 176.300 -0.074 0.000 1.050 341 D CA 0.948 54.887 54.000 -0.102 0.000 0.856 341 D CB 0.623 41.363 40.800 -0.100 0.000 0.922 341 D HN 0.512 nan 8.370 nan 0.000 0.518 342 G N 0.693 109.429 108.800 -0.107 0.000 2.198 342 G HA2 -0.229 3.732 3.960 0.003 0.000 0.260 342 G HA3 -0.229 3.732 3.960 0.003 0.000 0.260 342 G C 0.054 175.033 174.900 0.131 0.000 1.025 342 G CA 0.497 45.606 45.100 0.016 0.000 0.769 342 G HN 0.351 nan 8.290 nan 0.000 0.507 343 V N -0.675 119.239 119.914 -0.000 0.000 3.049 343 V HA 0.665 4.787 4.120 0.003 0.000 0.309 343 V C 0.806 176.947 176.094 0.079 0.000 1.148 343 V CA -0.982 61.390 62.300 0.119 0.000 0.990 343 V CB 1.931 33.761 31.823 0.011 0.000 1.039 343 V HN 0.592 nan 8.190 nan 0.000 0.430 344 R N 3.686 124.301 120.500 0.190 0.000 2.570 344 R HA 0.252 4.593 4.340 0.003 0.000 0.277 344 R C -1.105 175.170 176.300 -0.041 0.000 1.039 344 R CA 0.104 56.262 56.100 0.097 0.000 1.065 344 R CB 0.306 30.643 30.300 0.062 0.000 0.964 344 R HN 0.518 nan 8.270 nan 0.000 0.428 345 I N 7.283 127.793 120.570 -0.100 0.000 2.410 345 I HA 0.355 4.527 4.170 0.003 0.000 0.286 345 I C -2.281 173.752 176.117 -0.139 0.000 1.009 345 I CA -2.721 58.498 61.300 -0.133 0.000 1.111 345 I CB 1.565 39.457 38.000 -0.180 0.000 1.262 345 I HN 0.627 nan 8.210 nan 0.000 0.443 346 P HA 0.517 nan 4.420 nan 0.000 0.287 346 P C -0.836 176.375 177.300 -0.149 0.000 1.270 346 P CA -0.575 62.452 63.100 -0.123 0.000 0.844 346 P CB 1.880 33.527 31.700 -0.089 0.000 1.068 347 L N 2.176 123.307 121.223 -0.153 0.000 2.331 347 L HA 0.564 4.906 4.340 0.003 0.000 0.268 347 L C -1.681 175.126 176.870 -0.105 0.000 1.015 347 L CA -2.161 52.584 54.840 -0.158 0.000 0.807 347 L CB 1.120 43.071 42.059 -0.180 0.000 1.293 347 L HN 0.296 nan 8.230 nan 0.000 0.451 348 P HA 0.230 nan 4.420 nan 0.000 0.274 348 P C -0.884 176.346 177.300 -0.116 0.000 1.231 348 P CA -0.410 62.632 63.100 -0.097 0.000 0.790 348 P CB 0.945 32.629 31.700 -0.026 0.000 0.951 349 L N 1.579 122.679 121.223 -0.204 0.000 2.436 349 L HA 0.174 4.516 4.340 0.003 0.000 0.265 349 L C 1.189 178.071 176.870 0.020 0.000 1.168 349 L CA -0.479 54.229 54.840 -0.220 0.000 0.815 349 L CB -0.007 41.663 42.059 -0.649 0.000 1.109 349 L HN 0.356 nan 8.230 nan 0.000 0.462 350 D N 0.000 120.436 120.400 0.059 0.000 6.856 350 D HA 0.000 4.642 4.640 0.003 0.000 0.175 350 D CA 0.000 54.096 54.000 0.161 0.000 0.868 350 D CB 0.000 40.855 40.800 0.092 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683