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 1vbn_1_B DATA FIRST_RESID 5 DATA SEQUENCE NLIKQLQERG LVAQVTDEEA LAERLAQGPI ALVCGFDPTA DSLHLGHLVP DATA SEQUENCE LLCLKRFQQA GHKPVALVGG ATGLIGDPSF KAAERKLNTE ETVQEWVDKI DATA SEQUENCE RKQVAPFLDF DCGENSAIAA NNYDWFGNMN VLTFLRDIGK HFSVNQMINK DATA SEQUENCE EAVKQRLNRE DQGISFTEFS YNLLQGYDFA CLNKQYGVVL CIGGSDQWGN DATA SEQUENCE ITSGIDLTRR LHQNQVFGLT VPLITKADGT KFGKTEGGAV WLDPKKTSPY DATA SEQUENCE KFYQFWINTA DADVYRFLKF FTFMSIEEIN ALEEEDKNSG KAPRAQYVLA DATA SEQUENCE EQVTRLVHGE EGLQAAKR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.485 175.510 -0.042 0.000 1.280 5 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 5 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 6 L N 1.712 122.897 121.223 -0.063 0.000 2.046 6 L HA 0.189 4.529 4.340 -0.000 0.000 0.208 6 L C 1.821 178.603 176.870 -0.146 0.000 1.077 6 L CA 1.591 56.350 54.840 -0.135 0.000 0.747 6 L CB -0.728 41.199 42.059 -0.220 0.000 0.896 6 L HN 0.550 nan 8.230 nan 0.000 0.432 7 I N -0.100 120.413 120.570 -0.096 0.000 2.127 7 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 7 I C 2.512 178.614 176.117 -0.025 0.000 1.075 7 I CA 1.452 62.725 61.300 -0.044 0.000 1.334 7 I CB -1.188 36.809 38.000 -0.005 0.000 1.040 7 I HN 0.318 nan 8.210 nan 0.000 0.405 8 K N 1.018 121.405 120.400 -0.021 0.000 2.147 8 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 8 K C 2.103 178.694 176.600 -0.014 0.000 1.049 8 K CA 1.224 57.505 56.287 -0.010 0.000 0.936 8 K CB -0.194 32.302 32.500 -0.007 0.000 0.722 8 K HN 0.377 nan 8.250 nan 0.000 0.446 9 Q N -0.288 119.494 119.800 -0.030 0.000 2.084 9 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 9 Q C 1.947 177.937 176.000 -0.018 0.000 0.978 9 Q CA 1.550 57.337 55.803 -0.027 0.000 0.844 9 Q CB -0.133 28.579 28.738 -0.042 0.000 0.898 9 Q HN 0.276 nan 8.270 nan 0.000 0.426 10 L N 0.345 121.551 121.223 -0.028 0.000 2.201 10 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 10 L C 2.319 179.208 176.870 0.032 0.000 1.105 10 L CA 0.936 55.777 54.840 0.001 0.000 0.775 10 L CB -0.257 41.800 42.059 -0.002 0.000 0.913 10 L HN 0.288 nan 8.230 nan 0.000 0.440 11 Q N -0.098 119.716 119.800 0.023 0.000 2.083 11 Q HA -0.193 4.147 4.340 -0.000 0.000 0.198 11 Q C 1.996 178.015 176.000 0.032 0.000 0.969 11 Q CA 1.125 56.947 55.803 0.033 0.000 0.838 11 Q CB -0.035 28.716 28.738 0.022 0.000 0.900 11 Q HN 0.489 nan 8.270 nan 0.000 0.436 12 E N 0.704 120.913 120.200 0.016 0.000 2.187 12 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 12 E C 1.025 177.632 176.600 0.010 0.000 1.004 12 E CA 1.235 57.640 56.400 0.008 0.000 0.813 12 E CB -0.087 29.613 29.700 -0.000 0.000 0.736 12 E HN 0.367 nan 8.360 nan 0.000 0.468 13 R N -0.547 119.968 120.500 0.025 0.000 2.696 13 R HA 0.318 4.658 4.340 -0.000 0.000 0.355 13 R C 0.644 177.027 176.300 0.137 0.000 1.138 13 R CA 0.280 56.392 56.100 0.020 0.000 1.059 13 R CB -0.032 30.262 30.300 -0.010 0.000 1.380 13 R HN -0.003 nan 8.270 nan 0.000 0.578 14 G N 1.602 110.486 108.800 0.139 0.000 2.424 14 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.294 14 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.294 14 G C 0.288 175.341 174.900 0.256 0.000 0.939 14 G CA 0.418 45.640 45.100 0.202 0.000 1.143 14 G HN 0.511 nan 8.290 nan 0.000 0.507 15 L N -0.968 120.348 121.223 0.155 0.000 2.728 15 L HA 0.273 4.613 4.340 -0.000 0.000 0.238 15 L C 0.482 177.376 176.870 0.040 0.000 1.143 15 L CA -0.081 54.807 54.840 0.080 0.000 0.937 15 L CB 0.729 42.847 42.059 0.098 0.000 1.225 15 L HN 0.186 nan 8.230 nan 0.000 0.507 16 V N -0.355 119.588 119.914 0.048 0.000 2.448 16 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 16 V C 0.648 176.752 176.094 0.017 0.000 1.025 16 V CA -0.023 62.306 62.300 0.048 0.000 0.859 16 V CB 1.569 33.428 31.823 0.061 0.000 0.988 16 V HN 0.145 nan 8.190 nan 0.000 0.431 17 A N 4.055 126.877 122.820 0.004 0.000 1.984 17 A HA 0.432 4.752 4.320 -0.000 0.000 0.203 17 A C 0.604 178.136 177.584 -0.087 0.000 1.292 17 A CA 0.374 52.381 52.037 -0.050 0.000 0.782 17 A CB 0.423 19.380 19.000 -0.072 0.000 0.924 17 A HN 0.742 nan 8.150 nan 0.000 0.475 18 Q N -1.789 117.983 119.800 -0.047 0.000 2.511 18 Q HA 0.603 4.943 4.340 -0.000 0.000 0.289 18 Q C -1.833 174.293 176.000 0.211 0.000 1.021 18 Q CA -0.580 55.170 55.803 -0.089 0.000 0.785 18 Q CB 2.790 31.128 28.738 -0.666 0.000 1.472 18 Q HN 0.288 nan 8.270 nan 0.000 0.411 19 V N 0.201 120.286 119.914 0.285 0.000 2.851 19 V HA 0.250 4.370 4.120 -0.000 0.000 0.307 19 V C 0.203 176.556 176.094 0.433 0.000 1.129 19 V CA -0.140 62.373 62.300 0.355 0.000 0.932 19 V CB 2.160 34.105 31.823 0.203 0.000 1.024 19 V HN 0.946 nan 8.190 nan 0.000 0.426 20 T N 3.238 118.032 114.554 0.401 0.000 2.788 20 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 20 T C 0.497 175.355 174.700 0.263 0.000 1.044 20 T CA 2.134 64.419 62.100 0.309 0.000 1.139 20 T CB -0.162 68.795 68.868 0.149 0.000 0.867 20 T HN 0.775 nan 8.240 nan 0.000 0.454 21 D N -0.133 120.434 120.400 0.277 0.000 2.826 21 D HA 0.081 4.721 4.640 -0.000 0.000 0.239 21 D C 0.595 176.996 176.300 0.167 0.000 1.329 21 D CA -0.125 54.013 54.000 0.230 0.000 0.854 21 D CB 0.392 41.373 40.800 0.303 0.000 1.494 21 D HN 0.208 nan 8.370 nan 0.000 0.540 22 E N 1.142 121.417 120.200 0.125 0.000 2.065 22 E HA -0.252 4.098 4.350 -0.000 0.000 0.201 22 E C 1.289 177.910 176.600 0.034 0.000 1.016 22 E CA 1.443 57.886 56.400 0.072 0.000 0.818 22 E CB 0.386 30.125 29.700 0.066 0.000 0.749 22 E HN 0.368 nan 8.360 nan 0.000 0.453 23 E N -0.073 120.156 120.200 0.047 0.000 2.033 23 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 23 E C 2.050 178.659 176.600 0.016 0.000 1.011 23 E CA 1.289 57.709 56.400 0.032 0.000 0.815 23 E CB -0.451 29.276 29.700 0.044 0.000 0.755 23 E HN 0.409 nan 8.360 nan 0.000 0.451 24 A N 1.173 124.025 122.820 0.053 0.000 1.902 24 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 24 A C 2.243 179.724 177.584 -0.171 0.000 1.181 24 A CA 1.427 53.498 52.037 0.058 0.000 0.623 24 A CB -0.626 18.530 19.000 0.259 0.000 0.818 24 A HN 0.251 nan 8.150 nan 0.000 0.443 25 L N -0.295 120.740 121.223 -0.313 0.000 2.083 25 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 25 L C 2.596 179.285 176.870 -0.301 0.000 1.083 25 L CA 2.084 56.535 54.840 -0.648 0.000 0.752 25 L CB -0.795 41.031 42.059 -0.388 0.000 0.899 25 L HN 0.338 nan 8.230 nan 0.000 0.433 26 A N -0.865 121.872 122.820 -0.138 0.000 1.877 26 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 26 A C 2.349 179.896 177.584 -0.061 0.000 1.186 26 A CA 1.758 53.753 52.037 -0.070 0.000 0.620 26 A CB -0.755 18.227 19.000 -0.030 0.000 0.822 26 A HN 0.586 nan 8.150 nan 0.000 0.443 27 E N -0.619 119.547 120.200 -0.057 0.000 2.077 27 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 27 E C 2.283 178.863 176.600 -0.035 0.000 0.989 27 E CA 1.410 57.793 56.400 -0.028 0.000 0.800 27 E CB -0.073 29.624 29.700 -0.005 0.000 0.746 27 E HN 0.442 nan 8.360 nan 0.000 0.452 28 R N 0.718 121.162 120.500 -0.093 0.000 2.081 28 R HA -0.075 4.264 4.340 -0.000 0.000 0.235 28 R C 2.391 178.680 176.300 -0.019 0.000 1.131 28 R CA 1.207 57.264 56.100 -0.073 0.000 0.960 28 R CB -0.592 29.586 30.300 -0.204 0.000 0.856 28 R HN 0.215 nan 8.270 nan 0.000 0.436 29 L N -0.132 121.072 121.223 -0.031 0.000 2.191 29 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 29 L C 2.389 179.330 176.870 0.119 0.000 1.103 29 L CA 1.175 56.078 54.840 0.106 0.000 0.769 29 L CB -0.564 41.537 42.059 0.071 0.000 0.908 29 L HN 0.349 nan 8.230 nan 0.000 0.438 30 A N -0.449 122.397 122.820 0.044 0.000 1.898 30 A HA -0.233 4.087 4.320 -0.000 0.000 0.214 30 A C 2.247 179.846 177.584 0.024 0.000 1.183 30 A CA 1.254 53.308 52.037 0.028 0.000 0.622 30 A CB -0.490 18.517 19.000 0.011 0.000 0.824 30 A HN 0.432 nan 8.150 nan 0.000 0.444 31 Q N -0.819 118.996 119.800 0.025 0.000 2.217 31 Q HA 0.042 4.382 4.340 -0.000 0.000 0.209 31 Q C 0.814 176.828 176.000 0.022 0.000 0.988 31 Q CA 1.377 57.194 55.803 0.024 0.000 0.878 31 Q CB -0.184 28.573 28.738 0.031 0.000 0.909 31 Q HN 0.746 nan 8.270 nan 0.000 0.424 32 G N -1.202 107.617 108.800 0.032 0.000 2.324 32 G HA2 0.227 4.187 3.960 -0.000 0.000 0.293 32 G HA3 0.227 4.187 3.960 -0.000 0.000 0.293 32 G C -3.077 171.831 174.900 0.014 0.000 1.297 32 G CA -1.066 44.039 45.100 0.009 0.000 0.853 32 G HN -0.021 nan 8.290 nan 0.000 0.535 33 P HA 0.448 nan 4.420 nan 0.000 0.268 33 P C -0.051 177.314 177.300 0.109 0.000 1.204 33 P CA 0.002 63.055 63.100 -0.078 0.000 0.768 33 P CB 0.637 32.278 31.700 -0.099 0.000 0.842 34 I N -0.706 120.058 120.570 0.322 0.000 3.067 34 I HA 0.882 5.052 4.170 -0.000 0.000 0.312 34 I C -0.934 175.298 176.117 0.192 0.000 1.073 34 I CA -1.645 59.804 61.300 0.248 0.000 1.016 34 I CB 2.342 40.487 38.000 0.240 0.000 1.227 34 I HN 0.182 nan 8.210 nan 0.000 0.456 35 A N 4.314 127.205 122.820 0.119 0.000 2.260 35 A HA 0.793 5.113 4.320 -0.000 0.000 0.314 35 A C -0.523 177.080 177.584 0.031 0.000 1.257 35 A CA -0.594 51.481 52.037 0.063 0.000 0.871 35 A CB 0.525 19.563 19.000 0.063 0.000 1.166 35 A HN 0.866 nan 8.150 nan 0.000 0.522 36 L N 1.475 122.671 121.223 -0.045 0.000 2.309 36 L HA 1.017 5.357 4.340 -0.000 0.000 0.261 36 L C -0.973 175.798 176.870 -0.165 0.000 1.021 36 L CA -1.006 53.749 54.840 -0.142 0.000 0.823 36 L CB 1.860 43.731 42.059 -0.313 0.000 1.366 36 L HN 0.565 nan 8.230 nan 0.000 0.423 37 V N 0.324 120.100 119.914 -0.231 0.000 3.159 37 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 37 V C -1.558 174.397 176.094 -0.230 0.000 1.190 37 V CA -0.389 61.793 62.300 -0.197 0.000 1.037 37 V CB 2.185 33.893 31.823 -0.191 0.000 1.060 37 V HN 1.132 nan 8.190 nan 0.000 0.437 38 C N 3.220 122.419 119.300 -0.169 0.000 2.782 38 C HA 0.912 5.372 4.460 -0.000 0.000 0.328 38 C C 0.131 174.916 174.990 -0.342 0.000 1.145 38 C CA 0.336 59.191 59.018 -0.272 0.000 1.358 38 C CB 0.555 28.153 27.740 -0.238 0.000 1.841 38 C HN 1.427 nan 8.230 nan 0.000 0.477 39 G N 3.256 111.762 108.800 -0.490 0.000 2.420 39 G HA2 0.805 4.765 3.960 -0.000 0.000 0.331 39 G HA3 0.805 4.765 3.960 -0.000 0.000 0.331 39 G C -1.503 172.981 174.900 -0.693 0.000 1.168 39 G CA -0.329 44.545 45.100 -0.375 0.000 0.936 39 G HN 0.610 nan 8.290 nan 0.000 0.479 40 F N 0.577 120.519 119.950 -0.013 0.000 2.539 40 F HA 0.327 4.854 4.527 -0.000 0.000 0.328 40 F C -0.357 175.420 175.800 -0.038 0.000 1.148 40 F CA -0.980 56.970 58.000 -0.083 0.000 0.940 40 F CB 2.382 41.291 39.000 -0.151 0.000 1.194 40 F HN 0.201 nan 8.300 nan 0.000 0.438 41 D N 4.195 124.660 120.400 0.108 0.000 2.255 41 D HA 0.288 4.928 4.640 -0.000 0.000 0.249 41 D C -2.432 173.939 176.300 0.119 0.000 1.078 41 D CA -1.758 52.322 54.000 0.134 0.000 0.896 41 D CB 1.295 42.188 40.800 0.154 0.000 1.194 41 D HN 0.142 nan 8.370 nan 0.000 0.429 42 P HA 0.152 nan 4.420 nan 0.000 0.271 42 P C -0.087 177.432 177.300 0.364 0.000 1.380 42 P CA -0.087 63.171 63.100 0.262 0.000 0.992 42 P CB 0.251 32.163 31.700 0.352 0.000 1.230 43 T N 0.010 114.619 114.554 0.091 0.000 3.091 43 T HA 0.645 4.995 4.350 -0.000 0.000 0.277 43 T C 0.310 174.627 174.700 -0.638 0.000 0.996 43 T CA -0.354 61.764 62.100 0.030 0.000 0.897 43 T CB 0.377 69.308 68.868 0.104 0.000 1.109 43 T HN 0.394 nan 8.240 nan 0.000 0.534 44 A N 1.854 123.963 122.820 -1.185 0.000 2.567 44 A HA 0.507 4.827 4.320 -0.000 0.000 0.291 44 A C -0.512 176.217 177.584 -1.426 0.000 1.048 44 A CA -0.365 50.719 52.037 -1.588 0.000 0.661 44 A CB 0.310 18.945 19.000 -0.609 0.000 1.288 44 A HN 0.114 nan 8.150 nan 0.000 0.424 45 D N 0.328 119.949 120.400 -1.297 0.000 2.358 45 D HA 0.189 4.829 4.640 -0.000 0.000 0.241 45 D C 0.375 176.494 176.300 -0.301 0.000 1.094 45 D CA 1.189 54.859 54.000 -0.549 0.000 0.907 45 D CB 0.242 40.911 40.800 -0.219 0.000 0.893 45 D HN 0.708 nan 8.370 nan 0.000 0.528 46 S N -1.151 114.362 115.700 -0.312 0.000 2.567 46 S HA 0.511 4.981 4.470 -0.000 0.000 0.270 46 S C -1.233 173.497 174.600 0.215 0.000 1.152 46 S CA -0.941 57.228 58.200 -0.051 0.000 0.835 46 S CB 0.607 63.759 63.200 -0.080 0.000 1.115 46 S HN 0.104 nan 8.310 nan 0.000 0.459 47 L N 3.093 124.473 121.223 0.262 0.000 2.431 47 L HA 0.678 5.018 4.340 -0.000 0.000 0.260 47 L C 0.125 177.224 176.870 0.381 0.000 1.098 47 L CA -0.851 54.208 54.840 0.365 0.000 0.800 47 L CB 0.934 43.083 42.059 0.150 0.000 1.210 47 L HN 0.927 nan 8.230 nan 0.000 0.465 48 H N -2.195 116.969 119.070 0.156 0.000 2.869 48 H HA 0.442 4.998 4.556 -0.000 0.000 0.342 48 H C 0.485 175.708 175.328 -0.176 0.000 1.250 48 H CA -1.038 54.870 56.048 -0.232 0.000 1.217 48 H CB 0.483 29.840 29.762 -0.676 0.000 1.917 48 H HN 0.331 nan 8.280 nan 0.000 0.586 49 L N -0.155 121.113 121.223 0.076 0.000 2.129 49 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 49 L C 2.427 179.578 176.870 0.468 0.000 1.087 49 L CA 1.733 56.723 54.840 0.250 0.000 0.757 49 L CB -0.819 41.223 42.059 -0.028 0.000 0.896 49 L HN 0.980 nan 8.230 nan 0.000 0.434 50 G N -0.948 108.099 108.800 0.412 0.000 2.418 50 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.217 50 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.217 50 G C 1.198 176.211 174.900 0.188 0.000 1.158 50 G CA 0.784 46.071 45.100 0.311 0.000 0.771 50 G HN 0.509 nan 8.290 nan 0.000 0.545 51 H N -0.729 118.424 119.070 0.139 0.000 2.457 51 H HA 0.053 4.609 4.556 -0.000 0.000 0.294 51 H C 2.395 177.779 175.328 0.093 0.000 1.064 51 H CA 0.418 56.529 56.048 0.105 0.000 1.330 51 H CB 0.097 29.820 29.762 -0.065 0.000 1.395 51 H HN 0.270 nan 8.280 nan 0.000 0.541 52 L N 0.528 121.856 121.223 0.174 0.000 2.017 52 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 52 L C 2.182 179.079 176.870 0.046 0.000 1.073 52 L CA 1.038 55.929 54.840 0.086 0.000 0.745 52 L CB -0.395 41.835 42.059 0.286 0.000 0.894 52 L HN 0.080 nan 8.230 nan 0.000 0.432 53 V N 0.326 120.231 119.914 -0.015 0.000 2.220 53 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 53 V C 0.012 176.067 176.094 -0.065 0.000 1.056 53 V CA 2.695 64.855 62.300 -0.232 0.000 1.016 53 V CB -2.043 29.573 31.823 -0.345 0.000 0.639 53 V HN 0.370 nan 8.190 nan 0.000 0.446 54 P HA -0.157 nan 4.420 nan 0.000 0.215 54 P C 2.079 179.490 177.300 0.187 0.000 1.157 54 P CA 1.409 64.572 63.100 0.104 0.000 0.868 54 P CB -0.101 31.676 31.700 0.129 0.000 0.788 55 L N -0.967 120.412 121.223 0.261 0.000 2.043 55 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 55 L C 2.215 179.173 176.870 0.146 0.000 1.075 55 L CA 1.667 56.618 54.840 0.186 0.000 0.752 55 L CB -0.661 41.313 42.059 -0.141 0.000 0.891 55 L HN -0.017 nan 8.230 nan 0.000 0.432 56 L N -1.550 119.735 121.223 0.103 0.000 2.141 56 L HA -0.261 4.079 4.340 -0.000 0.000 0.209 56 L C 2.612 179.601 176.870 0.198 0.000 1.094 56 L CA 0.866 55.798 54.840 0.153 0.000 0.763 56 L CB -0.492 41.563 42.059 -0.007 0.000 0.908 56 L HN 0.433 nan 8.230 nan 0.000 0.437 57 C N -0.293 119.102 119.300 0.159 0.000 2.435 57 C HA -0.103 4.357 4.460 -0.000 0.000 0.279 57 C C 2.723 177.916 174.990 0.338 0.000 1.321 57 C CA 0.341 59.502 59.018 0.239 0.000 1.752 57 C CB -0.633 27.228 27.740 0.201 0.000 1.959 57 C HN 0.429 nan 8.230 nan 0.000 0.500 58 L N 0.633 121.998 121.223 0.237 0.000 2.017 58 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 58 L C 2.660 179.686 176.870 0.260 0.000 1.073 58 L CA 1.593 56.555 54.840 0.203 0.000 0.745 58 L CB -0.615 41.538 42.059 0.156 0.000 0.894 58 L HN 0.339 nan 8.230 nan 0.000 0.432 59 K N 0.044 120.611 120.400 0.279 0.000 2.211 59 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 59 K C 2.194 178.960 176.600 0.277 0.000 1.050 59 K CA 0.919 57.366 56.287 0.267 0.000 0.945 59 K CB 0.147 32.846 32.500 0.331 0.000 0.732 59 K HN 0.220 nan 8.250 nan 0.000 0.451 60 R N -0.436 120.280 120.500 0.360 0.000 2.064 60 R HA -0.080 4.259 4.340 -0.000 0.000 0.228 60 R C 2.183 178.612 176.300 0.214 0.000 1.144 60 R CA 1.854 58.134 56.100 0.301 0.000 0.932 60 R CB -0.557 29.894 30.300 0.251 0.000 0.833 60 R HN 0.128 nan 8.270 nan 0.000 0.429 61 F N 1.560 121.587 119.950 0.128 0.000 2.147 61 F HA -0.306 4.221 4.527 -0.000 0.000 0.301 61 F C 2.853 178.782 175.800 0.215 0.000 1.084 61 F CA 1.724 59.807 58.000 0.139 0.000 1.268 61 F CB -0.214 38.803 39.000 0.028 0.000 1.009 61 F HN 0.206 nan 8.300 nan 0.000 0.486 62 Q N 0.070 120.058 119.800 0.313 0.000 2.079 62 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 62 Q C 2.152 178.214 176.000 0.103 0.000 0.974 62 Q CA 1.576 57.487 55.803 0.181 0.000 0.840 62 Q CB -0.127 28.678 28.738 0.111 0.000 0.898 62 Q HN 0.498 nan 8.270 nan 0.000 0.430 63 Q N -0.456 119.393 119.800 0.081 0.000 2.170 63 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 63 Q C 1.760 177.772 176.000 0.021 0.000 0.976 63 Q CA 1.153 56.967 55.803 0.019 0.000 0.858 63 Q CB -0.107 28.627 28.738 -0.007 0.000 0.907 63 Q HN 0.404 nan 8.270 nan 0.000 0.433 64 A N 0.037 122.896 122.820 0.065 0.000 2.239 64 A HA 0.217 4.537 4.320 -0.000 0.000 0.209 64 A C 1.512 179.064 177.584 -0.054 0.000 1.171 64 A CA 0.931 52.994 52.037 0.042 0.000 0.768 64 A CB -0.383 18.675 19.000 0.098 0.000 0.790 64 A HN 0.503 nan 8.150 nan 0.000 0.478 65 G N -1.810 106.963 108.800 -0.046 0.000 2.176 65 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.232 65 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.232 65 G C 0.095 174.876 174.900 -0.198 0.000 0.986 65 G CA 0.353 45.362 45.100 -0.151 0.000 0.643 65 G HN 0.748 nan 8.290 nan 0.000 0.522 66 H N -0.038 119.079 119.070 0.079 0.000 2.505 66 H HA 0.634 5.190 4.556 -0.000 0.000 0.358 66 H C 0.479 175.837 175.328 0.049 0.000 1.304 66 H CA 0.112 56.216 56.048 0.093 0.000 1.393 66 H CB 0.727 30.608 29.762 0.197 0.000 1.591 66 H HN 0.155 nan 8.280 nan 0.000 0.595 67 K N 2.935 123.424 120.400 0.149 0.000 2.292 67 K HA 0.219 4.539 4.320 -0.000 0.000 0.270 67 K C -2.644 173.948 176.600 -0.013 0.000 1.062 67 K CA -2.112 54.190 56.287 0.024 0.000 0.916 67 K CB 0.542 33.031 32.500 -0.019 0.000 1.166 67 K HN 0.431 nan 8.250 nan 0.000 0.458 68 P HA 0.052 nan 4.420 nan 0.000 0.280 68 P C -0.776 176.455 177.300 -0.114 0.000 1.244 68 P CA -0.402 62.666 63.100 -0.052 0.000 0.784 68 P CB 1.323 33.019 31.700 -0.007 0.000 0.913 69 V N 3.373 123.233 119.914 -0.090 0.000 2.326 69 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 69 V C 0.545 176.643 176.094 0.006 0.000 1.015 69 V CA -0.781 61.464 62.300 -0.093 0.000 0.823 69 V CB 1.060 32.819 31.823 -0.107 0.000 1.009 69 V HN 0.670 nan 8.190 nan 0.000 0.436 70 A N 5.928 128.790 122.820 0.070 0.000 2.316 70 A HA 0.717 5.037 4.320 -0.000 0.000 0.311 70 A C -0.667 177.042 177.584 0.208 0.000 1.339 70 A CA -0.238 51.919 52.037 0.201 0.000 0.960 70 A CB 0.308 19.453 19.000 0.243 0.000 1.152 70 A HN 0.797 nan 8.150 nan 0.000 0.547 71 L N 3.789 125.137 121.223 0.208 0.000 2.343 71 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 71 L C -0.656 176.349 176.870 0.226 0.000 1.056 71 L CA -0.137 54.814 54.840 0.186 0.000 0.804 71 L CB 1.864 44.007 42.059 0.141 0.000 1.203 71 L HN 0.366 nan 8.230 nan 0.000 0.440 72 V N 3.838 123.853 119.914 0.168 0.000 2.444 72 V HA 0.402 4.522 4.120 -0.000 0.000 0.294 72 V C 0.742 176.900 176.094 0.106 0.000 1.022 72 V CA -0.468 61.927 62.300 0.158 0.000 0.850 72 V CB 1.405 33.304 31.823 0.126 0.000 0.992 72 V HN 0.901 nan 8.190 nan 0.000 0.426 73 G N 3.110 111.983 108.800 0.122 0.000 3.090 73 G HA2 0.239 4.199 3.960 -0.000 0.000 0.259 73 G HA3 0.239 4.199 3.960 -0.000 0.000 0.259 73 G C 1.199 176.161 174.900 0.103 0.000 0.797 73 G CA 0.369 45.536 45.100 0.111 0.000 2.032 73 G HN 1.032 nan 8.290 nan 0.000 0.614 74 G N 0.650 109.492 108.800 0.070 0.000 2.499 74 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.221 74 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.221 74 G C 1.542 176.536 174.900 0.158 0.000 1.109 74 G CA 1.455 46.591 45.100 0.059 0.000 0.749 74 G HN 0.700 nan 8.290 nan 0.000 0.568 75 A N 0.188 123.116 122.820 0.180 0.000 1.944 75 A HA 0.190 4.510 4.320 -0.000 0.000 0.207 75 A C 2.561 180.182 177.584 0.061 0.000 1.265 75 A CA 1.762 53.906 52.037 0.177 0.000 0.712 75 A CB -0.652 18.428 19.000 0.133 0.000 0.915 75 A HN 0.341 nan 8.150 nan 0.000 0.470 76 T N -1.269 113.315 114.554 0.050 0.000 2.720 76 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 76 T C 1.838 176.692 174.700 0.257 0.000 1.037 76 T CA 1.476 63.616 62.100 0.068 0.000 1.144 76 T CB -1.025 67.891 68.868 0.080 0.000 0.864 76 T HN 0.482 nan 8.240 nan 0.000 0.444 77 G N 0.566 109.489 108.800 0.205 0.000 2.586 77 G HA2 0.021 3.981 3.960 -0.000 0.000 0.215 77 G HA3 0.021 3.981 3.960 -0.000 0.000 0.215 77 G C 1.174 176.163 174.900 0.149 0.000 1.128 77 G CA 0.206 45.426 45.100 0.199 0.000 0.774 77 G HN 0.404 nan 8.290 nan 0.000 0.543 78 L N 0.103 121.394 121.223 0.113 0.000 2.554 78 L HA 0.372 4.712 4.340 -0.000 0.000 0.225 78 L C 2.044 178.953 176.870 0.065 0.000 1.104 78 L CA 0.364 55.244 54.840 0.067 0.000 0.866 78 L CB 0.208 42.299 42.059 0.054 0.000 1.047 78 L HN 0.106 nan 8.230 nan 0.000 0.468 79 I N -1.070 119.563 120.570 0.106 0.000 3.445 79 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 79 I C 0.802 177.025 176.117 0.176 0.000 1.198 79 I CA 0.885 62.257 61.300 0.119 0.000 1.417 79 I CB -0.835 37.212 38.000 0.078 0.000 1.205 79 I HN 0.206 nan 8.210 nan 0.000 0.448 80 G N 3.577 112.508 108.800 0.218 0.000 3.292 80 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.636 80 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.636 80 G C -0.413 174.341 174.900 -0.245 0.000 1.069 80 G CA -0.392 44.731 45.100 0.038 0.000 0.890 80 G HN 0.269 nan 8.290 nan 0.000 0.427 81 D N 3.657 123.590 120.400 -0.778 0.000 2.358 81 D HA 0.321 4.961 4.640 -0.000 0.000 0.258 81 D C -0.302 175.732 176.300 -0.443 0.000 1.223 81 D CA -1.718 51.522 54.000 -1.266 0.000 0.886 81 D CB 1.288 41.355 40.800 -1.221 0.000 1.120 81 D HN 0.206 nan 8.370 nan 0.000 0.482 82 P HA 0.025 nan 4.420 nan 0.000 0.255 82 P C -0.194 177.047 177.300 -0.098 0.000 1.248 82 P CA -0.263 62.770 63.100 -0.112 0.000 0.807 82 P CB 0.202 31.876 31.700 -0.044 0.000 1.150 83 S N 1.101 116.724 115.700 -0.128 0.000 2.737 83 S HA -0.020 4.450 4.470 -0.000 0.000 0.315 83 S C 0.359 174.957 174.600 -0.003 0.000 1.236 83 S CA 0.209 58.333 58.200 -0.128 0.000 1.093 83 S CB -1.428 61.757 63.200 -0.026 0.000 0.832 83 S HN 0.200 nan 8.310 nan 0.000 0.507 84 F N -0.494 119.480 119.950 0.039 0.000 3.093 84 F HA -0.249 4.278 4.527 -0.000 0.000 0.283 84 F C 0.767 176.585 175.800 0.030 0.000 0.848 84 F CA 0.589 58.612 58.000 0.039 0.000 1.059 84 F CB -1.081 37.944 39.000 0.041 0.000 1.191 84 F HN 0.335 nan 8.300 nan 0.000 0.514 85 K N 0.069 120.534 120.400 0.109 0.000 2.143 85 K HA 0.677 4.997 4.320 -0.000 0.000 0.272 85 K C 0.834 177.475 176.600 0.069 0.000 1.001 85 K CA 0.469 56.806 56.287 0.083 0.000 0.915 85 K CB 1.311 33.836 32.500 0.041 0.000 1.047 85 K HN 0.029 nan 8.250 nan 0.000 0.458 86 A N 2.122 124.982 122.820 0.067 0.000 1.898 86 A HA 0.295 4.615 4.320 -0.000 0.000 0.214 86 A C 0.485 178.094 177.584 0.042 0.000 1.183 86 A CA 1.416 53.487 52.037 0.056 0.000 0.622 86 A CB -0.135 18.897 19.000 0.053 0.000 0.824 86 A HN 0.638 nan 8.150 nan 0.000 0.444 87 A N -0.665 122.179 122.820 0.040 0.000 2.423 87 A HA 0.593 4.913 4.320 -0.000 0.000 0.304 87 A C -0.495 177.109 177.584 0.034 0.000 1.104 87 A CA -0.525 51.533 52.037 0.035 0.000 0.757 87 A CB 0.592 19.613 19.000 0.035 0.000 1.313 87 A HN 0.238 nan 8.150 nan 0.000 0.423 88 E N 1.173 121.392 120.200 0.032 0.000 2.606 88 E HA 0.040 4.390 4.350 -0.000 0.000 0.248 88 E C 0.166 176.790 176.600 0.039 0.000 1.005 88 E CA 0.529 56.949 56.400 0.034 0.000 0.946 88 E CB -0.016 29.705 29.700 0.036 0.000 0.928 88 E HN 0.450 nan 8.360 nan 0.000 0.494 89 R N 3.789 124.311 120.500 0.037 0.000 2.679 89 R HA 0.060 4.400 4.340 -0.000 0.000 0.268 89 R C 0.366 176.700 176.300 0.057 0.000 1.044 89 R CA 0.191 56.321 56.100 0.049 0.000 1.105 89 R CB 0.602 30.927 30.300 0.042 0.000 0.989 89 R HN 0.476 nan 8.270 nan 0.000 0.447 90 K N 2.456 122.897 120.400 0.069 0.000 2.090 90 K HA 0.280 4.600 4.320 -0.000 0.000 0.249 90 K C -0.387 176.257 176.600 0.072 0.000 0.995 90 K CA -0.588 55.737 56.287 0.064 0.000 0.914 90 K CB 0.772 33.309 32.500 0.061 0.000 1.057 90 K HN 0.373 nan 8.250 nan 0.000 0.462 91 L N 2.904 124.160 121.223 0.054 0.000 2.397 91 L HA 0.175 4.514 4.340 -0.000 0.000 0.271 91 L C 0.192 177.079 176.870 0.028 0.000 1.148 91 L CA -0.524 54.342 54.840 0.044 0.000 0.825 91 L CB 0.509 42.585 42.059 0.028 0.000 1.117 91 L HN 0.604 nan 8.230 nan 0.000 0.456 92 N N 0.282 118.985 118.700 0.004 0.000 2.384 92 N HA 0.288 5.028 4.740 -0.000 0.000 0.301 92 N C -0.282 175.154 175.510 -0.124 0.000 1.133 92 N CA -0.466 52.538 53.050 -0.077 0.000 0.853 92 N CB 1.834 40.224 38.487 -0.161 0.000 1.241 92 N HN 0.610 nan 8.380 nan 0.000 0.502 93 T N -2.201 112.255 114.554 -0.163 0.000 2.903 93 T HA 0.018 4.368 4.350 -0.000 0.000 0.314 93 T C 1.160 175.750 174.700 -0.183 0.000 1.078 93 T CA -0.051 61.961 62.100 -0.146 0.000 1.114 93 T CB 0.956 69.738 68.868 -0.143 0.000 0.987 93 T HN 0.507 nan 8.240 nan 0.000 0.548 94 E N 0.567 120.689 120.200 -0.130 0.000 2.110 94 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 94 E C 1.947 178.435 176.600 -0.186 0.000 0.988 94 E CA 1.222 57.543 56.400 -0.132 0.000 0.804 94 E CB 0.003 29.657 29.700 -0.077 0.000 0.745 94 E HN 0.787 nan 8.360 nan 0.000 0.458 95 E N -0.264 119.833 120.200 -0.173 0.000 2.023 95 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 95 E C 2.131 178.575 176.600 -0.260 0.000 1.003 95 E CA 1.907 58.199 56.400 -0.180 0.000 0.809 95 E CB -0.684 28.931 29.700 -0.142 0.000 0.755 95 E HN 0.159 nan 8.360 nan 0.000 0.449 96 T N 0.521 114.861 114.554 -0.357 0.000 2.622 96 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 96 T C 2.035 176.243 174.700 -0.821 0.000 1.047 96 T CA 1.700 63.429 62.100 -0.619 0.000 1.159 96 T CB -0.540 67.857 68.868 -0.785 0.000 0.863 96 T HN -0.040 nan 8.240 nan 0.000 0.422 97 V N 1.562 121.069 119.914 -0.678 0.000 2.324 97 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 97 V C 2.628 178.601 176.094 -0.203 0.000 1.060 97 V CA 1.925 63.969 62.300 -0.426 0.000 1.042 97 V CB -0.738 30.955 31.823 -0.216 0.000 0.650 97 V HN 0.507 nan 8.190 nan 0.000 0.450 98 Q N -0.349 119.314 119.800 -0.229 0.000 2.170 98 Q HA -0.275 4.065 4.340 -0.000 0.000 0.203 98 Q C 2.351 178.289 176.000 -0.104 0.000 0.976 98 Q CA 2.029 57.722 55.803 -0.184 0.000 0.858 98 Q CB -0.043 28.559 28.738 -0.227 0.000 0.907 98 Q HN 0.808 nan 8.270 nan 0.000 0.433 99 E N -0.636 119.487 120.200 -0.129 0.000 2.047 99 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 99 E C 1.509 178.169 176.600 0.100 0.000 0.987 99 E CA 1.162 57.531 56.400 -0.051 0.000 0.799 99 E CB -0.107 29.530 29.700 -0.105 0.000 0.752 99 E HN 0.433 nan 8.360 nan 0.000 0.449 100 W N 0.658 121.931 121.300 -0.046 0.000 2.358 100 W HA -0.136 4.524 4.660 -0.000 0.000 0.303 100 W C 2.287 178.787 176.519 -0.031 0.000 1.208 100 W CA 0.558 57.881 57.345 -0.037 0.000 1.274 100 W CB -1.162 28.283 29.460 -0.025 0.000 1.138 100 W HN 0.055 nan 8.180 nan 0.000 0.515 101 V N 0.875 120.909 119.914 0.200 0.000 2.282 101 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 101 V C 2.154 178.287 176.094 0.064 0.000 1.057 101 V CA 2.347 64.709 62.300 0.103 0.000 1.032 101 V CB -1.019 30.823 31.823 0.032 0.000 0.645 101 V HN 0.063 nan 8.190 nan 0.000 0.447 102 D N -0.095 120.330 120.400 0.042 0.000 2.106 102 D HA -0.172 4.468 4.640 -0.000 0.000 0.191 102 D C 2.224 178.542 176.300 0.030 0.000 0.997 102 D CA 1.293 55.307 54.000 0.023 0.000 0.834 102 D CB -0.276 40.530 40.800 0.010 0.000 0.956 102 D HN 0.372 nan 8.370 nan 0.000 0.448 103 K N 0.813 121.243 120.400 0.049 0.000 2.001 103 K HA -0.179 4.141 4.320 -0.000 0.000 0.223 103 K C 2.449 179.063 176.600 0.023 0.000 1.055 103 K CA 0.821 57.130 56.287 0.038 0.000 0.965 103 K CB -0.968 31.565 32.500 0.054 0.000 0.730 103 K HN 0.285 nan 8.250 nan 0.000 0.449 104 I N 0.633 121.221 120.570 0.030 0.000 2.194 104 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 104 I C 2.895 179.009 176.117 -0.005 0.000 1.093 104 I CA 1.373 62.674 61.300 0.002 0.000 1.355 104 I CB -0.344 37.662 38.000 0.010 0.000 1.046 104 I HN 0.288 nan 8.210 nan 0.000 0.413 105 R N 2.052 122.562 120.500 0.017 0.000 2.096 105 R HA -0.267 4.073 4.340 -0.000 0.000 0.229 105 R C 2.401 178.695 176.300 -0.010 0.000 1.134 105 R CA 2.585 58.695 56.100 0.016 0.000 0.917 105 R CB -0.239 30.075 30.300 0.023 0.000 0.832 105 R HN 0.314 nan 8.270 nan 0.000 0.430 106 K N 0.514 120.902 120.400 -0.021 0.000 2.113 106 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 106 K C 2.082 178.670 176.600 -0.020 0.000 1.047 106 K CA 2.149 58.410 56.287 -0.043 0.000 0.928 106 K CB -0.572 31.908 32.500 -0.034 0.000 0.716 106 K HN 0.413 nan 8.250 nan 0.000 0.446 107 Q N 0.631 120.437 119.800 0.011 0.000 2.084 107 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 107 Q C 1.987 178.075 176.000 0.146 0.000 0.978 107 Q CA 1.725 57.564 55.803 0.060 0.000 0.844 107 Q CB 0.062 28.830 28.738 0.051 0.000 0.898 107 Q HN 0.293 nan 8.270 nan 0.000 0.426 108 V N 0.814 120.772 119.914 0.073 0.000 2.427 108 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 108 V C 2.359 178.575 176.094 0.204 0.000 1.051 108 V CA 1.444 63.808 62.300 0.107 0.000 1.048 108 V CB -1.030 30.767 31.823 -0.044 0.000 0.666 108 V HN 0.503 nan 8.190 nan 0.000 0.456 109 A N 0.704 123.546 122.820 0.037 0.000 1.915 109 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 109 A C 0.604 178.167 177.584 -0.035 0.000 1.198 109 A CA 2.571 54.525 52.037 -0.138 0.000 0.647 109 A CB -2.078 16.692 19.000 -0.384 0.000 0.825 109 A HN 0.533 nan 8.150 nan 0.000 0.456 110 P HA -0.144 nan 4.420 nan 0.000 0.216 110 P C 0.984 178.208 177.300 -0.126 0.000 1.150 110 P CA 1.141 64.147 63.100 -0.158 0.000 0.843 110 P CB -0.221 31.284 31.700 -0.324 0.000 0.787 111 F N -1.509 118.469 119.950 0.046 0.000 2.269 111 F HA -0.054 4.473 4.527 -0.000 0.000 0.301 111 F C 1.383 177.259 175.800 0.126 0.000 1.082 111 F CA 0.749 58.801 58.000 0.087 0.000 1.360 111 F CB -0.582 38.465 39.000 0.079 0.000 1.041 111 F HN -0.150 nan 8.300 nan 0.000 0.512 112 L N -0.439 120.992 121.223 0.347 0.000 2.330 112 L HA 0.315 4.655 4.340 -0.000 0.000 0.271 112 L C -0.489 176.568 176.870 0.312 0.000 1.013 112 L CA -1.133 53.885 54.840 0.296 0.000 0.816 112 L CB 1.167 43.402 42.059 0.293 0.000 1.287 112 L HN -0.293 nan 8.230 nan 0.000 0.435 113 D N 0.927 121.426 120.400 0.164 0.000 2.316 113 D HA 0.174 4.814 4.640 -0.000 0.000 0.245 113 D C -0.377 176.002 176.300 0.131 0.000 1.171 113 D CA 0.187 54.275 54.000 0.146 0.000 0.856 113 D CB 0.630 41.458 40.800 0.047 0.000 1.090 113 D HN 0.220 nan 8.370 nan 0.000 0.476 114 F N 2.227 122.180 119.950 0.004 0.000 2.916 114 F HA 0.193 4.720 4.527 -0.000 0.000 0.294 114 F C 0.725 176.524 175.800 -0.000 0.000 1.189 114 F CA -0.292 57.711 58.000 0.004 0.000 1.369 114 F CB 0.621 39.625 39.000 0.005 0.000 0.961 114 F HN 0.239 nan 8.300 nan 0.000 0.508 115 D N -1.341 119.120 120.400 0.102 0.000 4.051 115 D HA -0.020 4.620 4.640 -0.000 0.000 0.224 115 D C 0.950 177.267 176.300 0.027 0.000 1.327 115 D CA 0.092 54.129 54.000 0.061 0.000 0.794 115 D CB -0.800 40.044 40.800 0.074 0.000 1.621 115 D HN 0.218 nan 8.370 nan 0.000 0.649 116 C N -0.947 118.358 119.300 0.010 0.000 2.576 116 C HA 0.774 5.234 4.460 -0.000 0.000 0.267 116 C C 1.639 176.624 174.990 -0.008 0.000 1.364 116 C CA 0.675 59.692 59.018 -0.002 0.000 1.723 116 C CB -0.952 26.781 27.740 -0.010 0.000 1.778 116 C HN 0.529 nan 8.230 nan 0.000 0.572 117 G N 0.755 109.550 108.800 -0.009 0.000 2.436 117 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.205 117 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.205 117 G C 0.493 175.382 174.900 -0.018 0.000 1.188 117 G CA 0.287 45.381 45.100 -0.010 0.000 1.267 117 G HN 0.165 nan 8.290 nan 0.000 0.536 118 E N 1.862 122.051 120.200 -0.019 0.000 2.110 118 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 118 E C 1.785 178.367 176.600 -0.031 0.000 0.988 118 E CA 1.590 57.977 56.400 -0.021 0.000 0.804 118 E CB -0.383 29.305 29.700 -0.019 0.000 0.745 118 E HN 0.667 nan 8.360 nan 0.000 0.458 119 N N 0.625 119.303 118.700 -0.036 0.000 2.378 119 N HA 0.025 4.765 4.740 -0.000 0.000 0.243 119 N C -0.433 175.033 175.510 -0.074 0.000 1.137 119 N CA -0.045 52.979 53.050 -0.043 0.000 0.862 119 N CB 0.220 38.691 38.487 -0.027 0.000 1.116 119 N HN -0.258 nan 8.380 nan 0.000 0.499 120 S N 0.715 116.361 115.700 -0.090 0.000 2.560 120 S HA 0.365 4.835 4.470 -0.000 0.000 0.284 120 S C 0.662 175.091 174.600 -0.285 0.000 1.327 120 S CA -0.582 57.530 58.200 -0.146 0.000 1.055 120 S CB 0.733 63.876 63.200 -0.094 0.000 0.868 120 S HN 0.604 nan 8.310 nan 0.000 0.506 121 A N 3.136 125.638 122.820 -0.529 0.000 2.425 121 A HA 0.525 4.845 4.320 -0.000 0.000 0.242 121 A C -0.042 177.004 177.584 -0.897 0.000 1.077 121 A CA -0.223 51.334 52.037 -0.800 0.000 0.781 121 A CB -0.039 18.263 19.000 -1.163 0.000 1.020 121 A HN 0.779 nan 8.150 nan 0.000 0.494 122 I N 0.792 121.037 120.570 -0.542 0.000 2.509 122 I HA 0.502 4.672 4.170 -0.000 0.000 0.293 122 I C 0.464 176.547 176.117 -0.057 0.000 1.020 122 I CA -0.489 60.636 61.300 -0.291 0.000 1.088 122 I CB 1.994 39.767 38.000 -0.378 0.000 1.267 122 I HN 0.705 nan 8.210 nan 0.000 0.430 123 A N 4.810 127.734 122.820 0.172 0.000 2.309 123 A HA 0.879 5.199 4.320 -0.000 0.000 0.298 123 A C -0.309 177.374 177.584 0.165 0.000 1.165 123 A CA -0.283 51.899 52.037 0.241 0.000 0.821 123 A CB 0.874 20.048 19.000 0.291 0.000 1.102 123 A HN 0.836 nan 8.150 nan 0.000 0.500 124 A N 2.231 125.153 122.820 0.170 0.000 2.454 124 A HA 0.790 5.110 4.320 -0.000 0.000 0.302 124 A C -0.823 176.847 177.584 0.144 0.000 1.079 124 A CA -0.721 51.441 52.037 0.208 0.000 0.731 124 A CB 1.410 20.571 19.000 0.267 0.000 1.299 124 A HN 0.837 nan 8.150 nan 0.000 0.413 125 N N 0.587 119.325 118.700 0.062 0.000 2.549 125 N HA 0.104 4.844 4.740 -0.000 0.000 0.290 125 N C -0.257 174.948 175.510 -0.509 0.000 1.122 125 N CA -0.360 52.638 53.050 -0.088 0.000 0.885 125 N CB 1.291 39.768 38.487 -0.017 0.000 1.455 125 N HN 0.639 nan 8.380 nan 0.000 0.521 126 N N 2.642 120.959 118.700 -0.638 0.000 2.573 126 N HA -0.148 4.592 4.740 -0.000 0.000 0.187 126 N C 1.120 176.024 175.510 -1.010 0.000 1.107 126 N CA 0.611 52.792 53.050 -1.449 0.000 0.918 126 N CB -0.432 37.755 38.487 -0.500 0.000 0.966 126 N HN 0.590 nan 8.380 nan 0.000 0.448 127 Y N 1.088 121.078 120.300 -0.516 0.000 2.421 127 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 127 Y C 1.054 176.784 175.900 -0.284 0.000 1.136 127 Y CA 1.138 59.080 58.100 -0.264 0.000 1.255 127 Y CB -0.186 38.191 38.460 -0.138 0.000 0.991 127 Y HN -0.023 nan 8.280 nan 0.000 0.552 128 D N -0.630 119.569 120.400 -0.335 0.000 2.221 128 D HA -0.206 4.434 4.640 -0.000 0.000 0.204 128 D C 1.175 177.464 176.300 -0.017 0.000 0.982 128 D CA 1.917 55.839 54.000 -0.131 0.000 0.857 128 D CB -0.417 40.389 40.800 0.009 0.000 0.934 128 D HN 0.755 nan 8.370 nan 0.000 0.475 129 W N -2.792 118.437 121.300 -0.117 0.000 2.714 129 W HA 0.419 5.079 4.660 -0.000 0.000 0.353 129 W C 1.159 177.531 176.519 -0.244 0.000 0.999 129 W CA -0.526 56.709 57.345 -0.184 0.000 1.629 129 W CB -0.650 28.690 29.460 -0.200 0.000 1.106 129 W HN -0.213 nan 8.180 nan 0.000 0.545 130 F N 0.727 120.564 119.950 -0.188 0.000 2.680 130 F HA 0.331 4.858 4.527 -0.000 0.000 0.290 130 F C 2.432 178.001 175.800 -0.385 0.000 1.114 130 F CA 0.422 58.293 58.000 -0.215 0.000 1.333 130 F CB 0.086 38.934 39.000 -0.253 0.000 1.091 130 F HN 0.014 nan 8.300 nan 0.000 0.606 131 G N 0.814 109.299 108.800 -0.524 0.000 2.432 131 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 131 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 131 G C 0.594 175.272 174.900 -0.371 0.000 1.135 131 G CA 0.959 45.501 45.100 -0.930 0.000 0.767 131 G HN 0.561 nan 8.290 nan 0.000 0.550 132 N N -1.609 116.974 118.700 -0.195 0.000 2.598 132 N HA 0.381 5.121 4.740 -0.000 0.000 0.309 132 N C -0.282 175.222 175.510 -0.010 0.000 1.645 132 N CA -0.367 52.639 53.050 -0.072 0.000 0.936 132 N CB 0.445 38.910 38.487 -0.037 0.000 1.323 132 N HN 0.207 nan 8.380 nan 0.000 0.497 133 M N 1.307 120.912 119.600 0.009 0.000 2.311 133 M HA 0.332 4.812 4.480 -0.000 0.000 0.325 133 M C -1.065 175.264 176.300 0.049 0.000 1.061 133 M CA -0.636 54.701 55.300 0.062 0.000 0.957 133 M CB 1.654 34.343 32.600 0.149 0.000 1.646 133 M HN 0.121 nan 8.290 nan 0.000 0.434 134 N N 2.357 121.090 118.700 0.056 0.000 2.492 134 N HA 0.048 4.788 4.740 -0.000 0.000 0.260 134 N C 0.602 176.160 175.510 0.080 0.000 1.215 134 N CA -0.005 53.075 53.050 0.049 0.000 0.923 134 N CB 1.340 39.852 38.487 0.042 0.000 1.092 134 N HN 0.605 nan 8.380 nan 0.000 0.448 135 V N 4.745 124.695 119.914 0.061 0.000 2.427 135 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 135 V C 1.741 177.914 176.094 0.131 0.000 1.051 135 V CA 1.694 64.052 62.300 0.097 0.000 1.048 135 V CB -0.610 31.244 31.823 0.051 0.000 0.666 135 V HN 0.705 nan 8.190 nan 0.000 0.456 136 L N -0.341 120.926 121.223 0.074 0.000 2.093 136 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 136 L C 2.594 179.493 176.870 0.049 0.000 1.085 136 L CA 1.974 56.845 54.840 0.051 0.000 0.755 136 L CB -1.160 40.914 42.059 0.026 0.000 0.904 136 L HN 0.324 nan 8.230 nan 0.000 0.435 137 T N 0.046 114.638 114.554 0.064 0.000 2.708 137 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 137 T C 1.588 176.321 174.700 0.055 0.000 1.037 137 T CA 1.653 63.784 62.100 0.052 0.000 1.146 137 T CB -0.375 68.531 68.868 0.064 0.000 0.865 137 T HN 0.224 nan 8.240 nan 0.000 0.435 138 F N 1.839 121.768 119.950 -0.035 0.000 2.026 138 F HA -0.047 4.480 4.527 -0.000 0.000 0.296 138 F C 2.015 177.782 175.800 -0.055 0.000 1.133 138 F CA 1.210 59.175 58.000 -0.059 0.000 1.188 138 F CB -0.726 38.244 39.000 -0.051 0.000 0.968 138 F HN 0.015 nan 8.300 nan 0.000 0.476 139 L N 0.591 121.769 121.223 -0.075 0.000 2.189 139 L HA -0.258 4.082 4.340 -0.000 0.000 0.214 139 L C 2.679 179.432 176.870 -0.196 0.000 1.097 139 L CA 1.984 56.727 54.840 -0.161 0.000 0.764 139 L CB -0.670 41.412 42.059 0.038 0.000 0.900 139 L HN 0.347 nan 8.230 nan 0.000 0.436 140 R N -1.499 118.914 120.500 -0.145 0.000 2.142 140 R HA 0.021 4.361 4.340 -0.000 0.000 0.204 140 R C 1.262 177.464 176.300 -0.163 0.000 1.059 140 R CA 0.635 56.655 56.100 -0.133 0.000 1.055 140 R CB -0.427 29.828 30.300 -0.075 0.000 0.976 140 R HN 0.117 nan 8.270 nan 0.000 0.483 141 D N 0.778 121.098 120.400 -0.133 0.000 2.269 141 D HA 0.074 4.714 4.640 -0.000 0.000 0.208 141 D C 1.724 177.983 176.300 -0.068 0.000 0.963 141 D CA 0.982 54.932 54.000 -0.084 0.000 0.864 141 D CB 0.310 41.088 40.800 -0.037 0.000 0.936 141 D HN 0.333 nan 8.370 nan 0.000 0.505 142 I N -1.025 119.417 120.570 -0.213 0.000 3.873 142 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 142 I C 2.350 178.364 176.117 -0.172 0.000 1.186 142 I CA 0.333 61.540 61.300 -0.155 0.000 1.362 142 I CB -0.157 37.565 38.000 -0.464 0.000 1.432 142 I HN -0.085 nan 8.210 nan 0.000 0.454 143 G N 1.397 109.909 108.800 -0.480 0.000 2.469 143 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 143 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 143 G C 1.541 176.396 174.900 -0.074 0.000 1.150 143 G CA 1.078 45.988 45.100 -0.317 0.000 0.763 143 G HN 0.109 nan 8.290 nan 0.000 0.561 144 K N 0.329 120.618 120.400 -0.184 0.000 2.520 144 K HA -0.101 4.219 4.320 -0.000 0.000 0.197 144 K C 1.448 177.881 176.600 -0.278 0.000 1.044 144 K CA 0.673 56.815 56.287 -0.243 0.000 0.938 144 K CB -0.229 32.059 32.500 -0.353 0.000 0.767 144 K HN 0.470 nan 8.250 nan 0.000 0.481 145 H N -1.553 117.572 119.070 0.091 0.000 2.594 145 H HA 0.165 4.721 4.556 -0.000 0.000 0.279 145 H C -0.696 174.516 175.328 -0.194 0.000 1.042 145 H CA -0.044 55.984 56.048 -0.034 0.000 1.177 145 H CB 0.120 29.826 29.762 -0.094 0.000 1.524 145 H HN -0.063 nan 8.280 nan 0.000 0.537 146 F N 0.676 120.615 119.950 -0.020 0.000 2.493 146 F HA 0.266 4.793 4.527 -0.000 0.000 0.329 146 F C 0.555 176.335 175.800 -0.033 0.000 1.126 146 F CA -0.926 57.051 58.000 -0.039 0.000 0.937 146 F CB 1.889 40.838 39.000 -0.085 0.000 1.146 146 F HN -0.229 nan 8.300 nan 0.000 0.442 147 S N 2.628 118.377 115.700 0.082 0.000 2.430 147 S HA 0.326 4.796 4.470 -0.000 0.000 0.289 147 S C 0.967 175.632 174.600 0.108 0.000 1.143 147 S CA -0.629 57.615 58.200 0.073 0.000 1.067 147 S CB 0.794 64.011 63.200 0.029 0.000 0.964 147 S HN 0.468 nan 8.310 nan 0.000 0.485 148 V N 5.977 125.973 119.914 0.137 0.000 2.392 148 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 148 V C 2.533 178.736 176.094 0.183 0.000 1.059 148 V CA 1.967 64.392 62.300 0.209 0.000 1.051 148 V CB -0.832 31.128 31.823 0.229 0.000 0.658 148 V HN 0.828 nan 8.190 nan 0.000 0.455 149 N N 0.708 119.479 118.700 0.117 0.000 2.069 149 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 149 N C 2.024 177.587 175.510 0.088 0.000 1.031 149 N CA 2.107 55.212 53.050 0.090 0.000 0.852 149 N CB -0.183 38.340 38.487 0.060 0.000 1.018 149 N HN 0.810 nan 8.380 nan 0.000 0.423 150 Q N 0.003 119.847 119.800 0.073 0.000 2.245 150 Q HA 0.024 4.364 4.340 -0.000 0.000 0.201 150 Q C 1.901 177.948 176.000 0.079 0.000 0.955 150 Q CA 0.790 56.629 55.803 0.059 0.000 0.870 150 Q CB -0.186 28.568 28.738 0.025 0.000 0.945 150 Q HN 0.323 nan 8.270 nan 0.000 0.461 151 M N 0.341 120.002 119.600 0.103 0.000 2.175 151 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 151 M C 1.794 178.213 176.300 0.198 0.000 1.063 151 M CA 1.013 56.370 55.300 0.095 0.000 1.119 151 M CB -0.039 32.557 32.600 -0.007 0.000 1.377 151 M HN 0.252 nan 8.290 nan 0.000 0.415 152 I N 1.283 122.005 120.570 0.253 0.000 2.454 152 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 152 I C 1.570 177.767 176.117 0.132 0.000 1.156 152 I CA 1.493 62.926 61.300 0.222 0.000 1.433 152 I CB -1.622 36.464 38.000 0.143 0.000 1.082 152 I HN 0.463 nan 8.210 nan 0.000 0.432 153 N N 0.559 119.322 118.700 0.105 0.000 2.299 153 N HA -0.040 4.700 4.740 -0.000 0.000 0.187 153 N C 0.679 176.236 175.510 0.078 0.000 1.099 153 N CA 0.028 53.126 53.050 0.080 0.000 0.867 153 N CB -0.239 38.289 38.487 0.069 0.000 0.974 153 N HN 0.111 nan 8.380 nan 0.000 0.477 154 K N 0.868 121.316 120.400 0.080 0.000 2.484 154 K HA -0.041 4.279 4.320 -0.000 0.000 0.280 154 K C 0.466 177.091 176.600 0.042 0.000 1.013 154 K CA 0.008 56.338 56.287 0.070 0.000 1.029 154 K CB 0.672 33.205 32.500 0.055 0.000 0.902 154 K HN 0.021 nan 8.250 nan 0.000 0.481 155 E N 2.596 122.838 120.200 0.070 0.000 2.068 155 E HA -0.272 4.078 4.350 -0.000 0.000 0.207 155 E C 1.706 178.166 176.600 -0.232 0.000 1.032 155 E CA 2.234 58.672 56.400 0.063 0.000 0.839 155 E CB -0.246 29.612 29.700 0.264 0.000 0.758 155 E HN 0.747 nan 8.360 nan 0.000 0.457 156 A N -0.291 122.207 122.820 -0.537 0.000 2.148 156 A HA -0.185 4.135 4.320 -0.000 0.000 0.222 156 A C 2.044 179.324 177.584 -0.506 0.000 1.161 156 A CA 2.142 53.551 52.037 -1.046 0.000 0.662 156 A CB -0.431 18.209 19.000 -0.601 0.000 0.799 156 A HN 0.352 nan 8.150 nan 0.000 0.466 157 V N -5.495 114.293 119.914 -0.210 0.000 3.382 157 V HA 0.315 4.435 4.120 -0.000 0.000 0.296 157 V C 1.395 177.491 176.094 0.003 0.000 1.529 157 V CA 0.713 62.977 62.300 -0.060 0.000 1.048 157 V CB -0.361 31.496 31.823 0.057 0.000 0.878 157 V HN 0.296 nan 8.190 nan 0.000 0.442 158 K N 0.362 120.763 120.400 0.002 0.000 2.152 158 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 158 K C 2.171 178.792 176.600 0.034 0.000 1.048 158 K CA 1.972 58.281 56.287 0.037 0.000 0.933 158 K CB -0.021 32.511 32.500 0.053 0.000 0.721 158 K HN 0.579 nan 8.250 nan 0.000 0.447 159 Q N 0.605 120.423 119.800 0.030 0.000 1.858 159 Q HA -0.226 4.114 4.340 -0.000 0.000 0.240 159 Q C 2.002 178.020 176.000 0.030 0.000 1.014 159 Q CA 1.543 57.373 55.803 0.045 0.000 0.884 159 Q CB -0.489 28.284 28.738 0.058 0.000 0.957 159 Q HN 0.305 nan 8.270 nan 0.000 0.419 160 R N 0.389 120.901 120.500 0.020 0.000 2.165 160 R HA -0.149 4.191 4.340 -0.000 0.000 0.254 160 R C 1.840 178.141 176.300 0.001 0.000 1.153 160 R CA 1.053 57.161 56.100 0.013 0.000 0.971 160 R CB -1.037 29.270 30.300 0.012 0.000 0.878 160 R HN 0.267 nan 8.270 nan 0.000 0.449 161 L N -0.240 120.982 121.223 -0.001 0.000 2.855 161 L HA 0.097 4.437 4.340 -0.000 0.000 0.204 161 L C 0.856 177.727 176.870 0.002 0.000 1.206 161 L CA -0.441 54.389 54.840 -0.016 0.000 0.942 161 L CB -0.034 42.009 42.059 -0.026 0.000 1.832 161 L HN 0.113 nan 8.230 nan 0.000 0.522 162 N N -0.435 118.266 118.700 0.002 0.000 2.644 162 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 162 N C -0.804 174.714 175.510 0.013 0.000 1.150 162 N CA 0.962 54.018 53.050 0.011 0.000 0.727 162 N CB -0.813 37.687 38.487 0.022 0.000 1.091 162 N HN 0.376 nan 8.380 nan 0.000 0.556 163 R N -0.976 119.529 120.500 0.009 0.000 2.698 163 R HA 0.229 4.569 4.340 -0.000 0.000 0.275 163 R C 0.701 177.005 176.300 0.007 0.000 1.001 163 R CA -0.748 55.359 56.100 0.012 0.000 0.896 163 R CB 1.753 32.063 30.300 0.017 0.000 1.218 163 R HN -0.011 nan 8.270 nan 0.000 0.462 164 E N 1.186 121.391 120.200 0.009 0.000 2.030 164 E HA -0.129 4.221 4.350 -0.000 0.000 0.189 164 E C 0.999 177.604 176.600 0.008 0.000 0.974 164 E CA 1.749 58.153 56.400 0.007 0.000 0.807 164 E CB 0.121 29.826 29.700 0.008 0.000 0.771 164 E HN 0.648 nan 8.360 nan 0.000 0.451 165 D N 0.190 120.597 120.400 0.012 0.000 2.265 165 D HA -0.185 4.455 4.640 -0.000 0.000 0.208 165 D C 0.459 176.768 176.300 0.015 0.000 0.977 165 D CA 1.001 55.009 54.000 0.014 0.000 0.871 165 D CB -0.165 40.645 40.800 0.016 0.000 0.925 165 D HN 0.299 nan 8.370 nan 0.000 0.485 166 Q N -0.913 118.896 119.800 0.014 0.000 2.576 166 Q HA 0.692 5.032 4.340 -0.000 0.000 0.249 166 Q C -0.054 175.950 176.000 0.007 0.000 1.041 166 Q CA -0.905 54.907 55.803 0.014 0.000 0.928 166 Q CB 2.423 31.172 28.738 0.019 0.000 1.302 166 Q HN 0.257 nan 8.270 nan 0.000 0.504 167 G N -0.101 108.703 108.800 0.006 0.000 2.466 167 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 167 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 167 G C -2.119 172.781 174.900 -0.000 0.000 1.460 167 G CA -0.523 44.575 45.100 -0.004 0.000 0.791 167 G HN 0.482 nan 8.290 nan 0.000 0.505 168 I N 0.772 121.333 120.570 -0.014 0.000 2.692 168 I HA 0.552 4.722 4.170 -0.000 0.000 0.293 168 I C 0.461 176.578 176.117 -0.001 0.000 1.200 168 I CA -0.710 60.592 61.300 0.002 0.000 1.036 168 I CB 2.204 40.210 38.000 0.010 0.000 1.258 168 I HN 0.854 nan 8.210 nan 0.000 0.421 169 S N 5.104 120.831 115.700 0.045 0.000 2.645 169 S HA 0.217 4.687 4.470 -0.000 0.000 0.266 169 S C 0.769 175.449 174.600 0.132 0.000 1.258 169 S CA -0.251 58.000 58.200 0.085 0.000 0.990 169 S CB 0.893 64.152 63.200 0.098 0.000 0.967 169 S HN 0.655 nan 8.310 nan 0.000 0.556 170 F N 1.325 121.309 119.950 0.056 0.000 2.293 170 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 170 F C 2.227 178.119 175.800 0.154 0.000 1.086 170 F CA 1.687 59.760 58.000 0.122 0.000 1.375 170 F CB -0.883 38.164 39.000 0.078 0.000 1.045 170 F HN 0.706 nan 8.300 nan 0.000 0.516 171 T N 0.358 115.052 114.554 0.233 0.000 2.588 171 T HA -0.203 4.147 4.350 -0.000 0.000 0.261 171 T C 1.723 176.466 174.700 0.072 0.000 1.069 171 T CA 1.871 64.058 62.100 0.144 0.000 1.172 171 T CB -0.379 68.563 68.868 0.123 0.000 0.863 171 T HN 0.349 nan 8.240 nan 0.000 0.408 172 E N 0.354 120.612 120.200 0.096 0.000 2.204 172 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 172 E C 1.840 178.510 176.600 0.116 0.000 0.990 172 E CA 0.668 57.130 56.400 0.103 0.000 0.821 172 E CB -0.275 29.466 29.700 0.069 0.000 0.750 172 E HN 0.410 nan 8.360 nan 0.000 0.477 173 F N 1.673 121.561 119.950 -0.103 0.000 2.451 173 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 173 F C 2.294 177.962 175.800 -0.220 0.000 1.101 173 F CA 1.300 59.203 58.000 -0.161 0.000 1.436 173 F CB 0.004 38.863 39.000 -0.235 0.000 1.074 173 F HN -0.077 nan 8.300 nan 0.000 0.553 174 S N -1.720 113.843 115.700 -0.227 0.000 2.503 174 S HA -0.126 4.344 4.470 -0.000 0.000 0.217 174 S C 2.011 176.492 174.600 -0.199 0.000 0.999 174 S CA 0.073 58.087 58.200 -0.309 0.000 0.914 174 S CB -1.232 61.813 63.200 -0.258 0.000 0.782 174 S HN 0.468 nan 8.310 nan 0.000 0.520 175 Y N 3.483 123.671 120.300 -0.186 0.000 2.132 175 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 175 Y C 2.350 178.189 175.900 -0.102 0.000 1.193 175 Y CA 2.118 60.141 58.100 -0.129 0.000 1.157 175 Y CB -0.758 37.660 38.460 -0.070 0.000 0.966 175 Y HN 0.449 nan 8.280 nan 0.000 0.511 176 N N -0.033 118.679 118.700 0.021 0.000 2.094 176 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 176 N C 1.479 176.957 175.510 -0.054 0.000 1.023 176 N CA 1.952 55.012 53.050 0.017 0.000 0.857 176 N CB -0.462 38.011 38.487 -0.025 0.000 1.013 176 N HN 0.331 nan 8.380 nan 0.000 0.426 177 L N -0.136 120.922 121.223 -0.275 0.000 2.083 177 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 177 L C 2.062 178.948 176.870 0.027 0.000 1.083 177 L CA 0.901 55.487 54.840 -0.424 0.000 0.752 177 L CB -0.713 40.953 42.059 -0.654 0.000 0.899 177 L HN 0.191 nan 8.230 nan 0.000 0.433 178 L N -1.140 120.038 121.223 -0.076 0.000 2.017 178 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 178 L C 2.625 179.645 176.870 0.251 0.000 1.073 178 L CA 1.629 56.461 54.840 -0.013 0.000 0.745 178 L CB -0.846 40.865 42.059 -0.580 0.000 0.894 178 L HN 0.334 nan 8.230 nan 0.000 0.432 179 Q N -0.576 119.226 119.800 0.004 0.000 2.167 179 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 179 Q C 2.162 178.305 176.000 0.238 0.000 0.970 179 Q CA 1.267 57.144 55.803 0.123 0.000 0.855 179 Q CB -0.222 28.569 28.738 0.088 0.000 0.911 179 Q HN 0.546 nan 8.270 nan 0.000 0.438 180 G N -0.185 108.773 108.800 0.264 0.000 2.418 180 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 180 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 180 G C 1.126 176.247 174.900 0.368 0.000 1.158 180 G CA 0.802 46.101 45.100 0.331 0.000 0.771 180 G HN 0.480 nan 8.290 nan 0.000 0.545 181 Y N 1.899 122.382 120.300 0.306 0.000 2.242 181 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 181 Y C 2.318 178.329 175.900 0.184 0.000 1.137 181 Y CA 1.502 59.762 58.100 0.267 0.000 1.181 181 Y CB -0.079 38.630 38.460 0.416 0.000 0.989 181 Y HN 0.180 nan 8.280 nan 0.000 0.527 182 D N -0.338 120.236 120.400 0.290 0.000 2.190 182 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 182 D C 1.943 178.270 176.300 0.045 0.000 0.992 182 D CA 1.240 55.364 54.000 0.207 0.000 0.854 182 D CB -0.584 40.448 40.800 0.386 0.000 0.936 182 D HN 0.337 nan 8.370 nan 0.000 0.462 183 F N 1.397 121.315 119.950 -0.054 0.000 2.098 183 F HA 0.007 4.534 4.527 -0.000 0.000 0.294 183 F C 2.257 177.957 175.800 -0.167 0.000 1.107 183 F CA 0.925 58.875 58.000 -0.082 0.000 1.234 183 F CB -0.903 38.068 39.000 -0.048 0.000 1.002 183 F HN -0.058 nan 8.300 nan 0.000 0.472 184 A N -0.399 122.434 122.820 0.022 0.000 1.859 184 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 184 A C 2.546 179.974 177.584 -0.260 0.000 1.198 184 A CA 2.075 54.055 52.037 -0.096 0.000 0.629 184 A CB -1.819 17.107 19.000 -0.124 0.000 0.830 184 A HN 0.614 nan 8.150 nan 0.000 0.446 185 C N -0.544 118.352 119.300 -0.673 0.000 2.391 185 C HA -0.136 4.324 4.460 -0.000 0.000 0.276 185 C C 2.657 177.267 174.990 -0.634 0.000 1.217 185 C CA 1.411 59.891 59.018 -0.897 0.000 1.766 185 C CB -1.665 25.113 27.740 -1.605 0.000 2.046 185 C HN 0.578 nan 8.230 nan 0.000 0.475 186 L N 0.842 121.825 121.223 -0.400 0.000 2.093 186 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 186 L C 2.667 179.503 176.870 -0.058 0.000 1.085 186 L CA 1.892 56.644 54.840 -0.147 0.000 0.755 186 L CB -0.916 41.166 42.059 0.037 0.000 0.904 186 L HN 0.576 nan 8.230 nan 0.000 0.435 187 N N 0.617 119.301 118.700 -0.028 0.000 2.244 187 N HA -0.239 4.501 4.740 -0.000 0.000 0.183 187 N C 1.888 177.280 175.510 -0.196 0.000 1.016 187 N CA 1.049 54.078 53.050 -0.035 0.000 0.866 187 N CB 0.180 38.639 38.487 -0.048 0.000 0.980 187 N HN 0.276 nan 8.380 nan 0.000 0.430 188 K N 0.539 120.731 120.400 -0.347 0.000 2.305 188 K HA -0.063 4.257 4.320 -0.000 0.000 0.199 188 K C 1.838 178.220 176.600 -0.362 0.000 1.047 188 K CA 0.781 56.804 56.287 -0.440 0.000 0.976 188 K CB 0.160 32.311 32.500 -0.582 0.000 0.765 188 K HN 0.368 nan 8.250 nan 0.000 0.474 189 Q N -1.791 117.749 119.800 -0.433 0.000 2.217 189 Q HA 0.032 4.372 4.340 -0.000 0.000 0.217 189 Q C -0.098 175.516 176.000 -0.643 0.000 0.844 189 Q CA 0.014 55.475 55.803 -0.571 0.000 0.957 189 Q CB 0.536 28.810 28.738 -0.774 0.000 1.127 189 Q HN 0.234 nan 8.270 nan 0.000 0.503 190 Y N -0.657 119.587 120.300 -0.093 0.000 2.729 190 Y HA 0.381 4.931 4.550 -0.000 0.000 0.266 190 Y C 1.100 176.979 175.900 -0.036 0.000 1.064 190 Y CA -0.384 57.685 58.100 -0.052 0.000 1.251 190 Y CB 1.172 39.609 38.460 -0.038 0.000 1.379 190 Y HN 0.179 nan 8.280 nan 0.000 0.569 191 G N 1.231 110.067 108.800 0.060 0.000 2.225 191 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.267 191 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.267 191 G C -0.006 174.955 174.900 0.101 0.000 1.024 191 G CA 0.360 45.486 45.100 0.045 0.000 0.784 191 G HN 0.143 nan 8.290 nan 0.000 0.507 192 V N 0.469 120.469 119.914 0.143 0.000 2.493 192 V HA 0.229 4.349 4.120 -0.000 0.000 0.292 192 V C 1.726 177.986 176.094 0.277 0.000 1.016 192 V CA 0.750 63.155 62.300 0.175 0.000 1.097 192 V CB 1.291 33.206 31.823 0.154 0.000 0.947 192 V HN 1.031 nan 8.190 nan 0.000 0.479 193 V N 3.064 123.135 119.914 0.262 0.000 3.528 193 V HA 0.508 4.628 4.120 -0.000 0.000 0.294 193 V C -0.055 176.327 176.094 0.480 0.000 1.404 193 V CA 0.117 62.620 62.300 0.339 0.000 1.065 193 V CB 0.648 32.663 31.823 0.321 0.000 0.904 193 V HN 0.539 nan 8.190 nan 0.000 0.435 194 L N 0.818 122.230 121.223 0.315 0.000 2.436 194 L HA 0.816 5.156 4.340 -0.000 0.000 0.268 194 L C -1.177 175.608 176.870 -0.142 0.000 0.974 194 L CA -0.515 54.429 54.840 0.173 0.000 0.826 194 L CB 1.705 43.752 42.059 -0.020 0.000 1.291 194 L HN 0.209 nan 8.230 nan 0.000 0.406 195 C N 7.128 126.304 119.300 -0.206 0.000 2.322 195 C HA 0.748 5.208 4.460 -0.000 0.000 0.324 195 C C -0.175 174.685 174.990 -0.217 0.000 1.249 195 C CA -0.834 57.925 59.018 -0.433 0.000 1.453 195 C CB -0.444 26.835 27.740 -0.768 0.000 2.145 195 C HN 0.806 nan 8.230 nan 0.000 0.466 196 I N 4.705 125.136 120.570 -0.231 0.000 2.562 196 I HA 1.004 5.174 4.170 -0.000 0.000 0.301 196 I C 0.101 176.145 176.117 -0.123 0.000 1.003 196 I CA -0.075 61.139 61.300 -0.144 0.000 1.127 196 I CB 1.916 39.802 38.000 -0.190 0.000 1.304 196 I HN 0.748 nan 8.210 nan 0.000 0.446 197 G N 2.822 111.595 108.800 -0.045 0.000 2.554 197 G HA2 0.565 4.525 3.960 -0.000 0.000 0.306 197 G HA3 0.565 4.525 3.960 -0.000 0.000 0.306 197 G C -0.877 174.033 174.900 0.016 0.000 1.320 197 G CA -0.432 44.637 45.100 -0.051 0.000 0.800 197 G HN 0.962 nan 8.290 nan 0.000 0.481 198 G N -0.832 107.983 108.800 0.025 0.000 2.537 198 G HA2 0.450 4.409 3.960 -0.000 0.000 0.273 198 G HA3 0.450 4.409 3.960 -0.000 0.000 0.273 198 G C 1.439 176.393 174.900 0.089 0.000 1.189 198 G CA 1.153 46.277 45.100 0.040 0.000 0.881 198 G HN 1.521 nan 8.290 nan 0.000 0.535 199 S N 0.163 115.893 115.700 0.050 0.000 2.389 199 S HA -0.266 4.204 4.470 -0.000 0.000 0.231 199 S C 1.961 176.652 174.600 0.152 0.000 1.052 199 S CA 2.499 60.732 58.200 0.056 0.000 1.053 199 S CB -0.512 62.653 63.200 -0.060 0.000 0.886 199 S HN 0.752 nan 8.310 nan 0.000 0.456 200 D N -0.202 120.286 120.400 0.146 0.000 2.218 200 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 200 D C 1.644 178.174 176.300 0.385 0.000 0.976 200 D CA 0.866 55.074 54.000 0.347 0.000 0.853 200 D CB -0.640 40.352 40.800 0.320 0.000 0.939 200 D HN 0.405 nan 8.370 nan 0.000 0.481 201 Q N -0.603 119.350 119.800 0.256 0.000 2.482 201 Q HA -0.031 4.309 4.340 -0.000 0.000 0.209 201 Q C 1.497 177.646 176.000 0.248 0.000 0.961 201 Q CA -0.142 55.784 55.803 0.204 0.000 0.945 201 Q CB -0.456 28.345 28.738 0.106 0.000 1.012 201 Q HN 0.559 nan 8.270 nan 0.000 0.515 202 W N 1.181 122.559 121.300 0.130 0.000 2.248 202 W HA -0.279 4.381 4.660 -0.000 0.000 0.328 202 W C 1.817 178.406 176.519 0.118 0.000 1.251 202 W CA 2.245 59.662 57.345 0.119 0.000 1.178 202 W CB -0.969 28.570 29.460 0.131 0.000 1.167 202 W HN 0.253 nan 8.180 nan 0.000 0.460 203 G N 0.857 109.830 108.800 0.288 0.000 2.597 203 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.222 203 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.222 203 G C 1.309 176.213 174.900 0.006 0.000 1.135 203 G CA 1.621 46.779 45.100 0.097 0.000 0.759 203 G HN 0.342 nan 8.290 nan 0.000 0.595 204 N N 0.291 119.030 118.700 0.065 0.000 2.166 204 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 204 N C 2.138 177.674 175.510 0.044 0.000 1.019 204 N CA 0.856 53.959 53.050 0.088 0.000 0.856 204 N CB -0.191 38.380 38.487 0.139 0.000 0.993 204 N HN 0.234 nan 8.380 nan 0.000 0.426 205 I N 0.792 121.337 120.570 -0.042 0.000 2.163 205 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 205 I C 2.039 178.085 176.117 -0.117 0.000 1.081 205 I CA 1.121 62.379 61.300 -0.070 0.000 1.353 205 I CB -1.729 36.152 38.000 -0.197 0.000 1.054 205 I HN 0.101 nan 8.210 nan 0.000 0.407 206 T N 1.426 115.769 114.554 -0.351 0.000 2.536 206 T HA -0.243 4.107 4.350 -0.000 0.000 0.263 206 T C 2.095 176.699 174.700 -0.160 0.000 1.115 206 T CA 2.592 64.491 62.100 -0.335 0.000 1.180 206 T CB -0.552 68.114 68.868 -0.336 0.000 0.864 206 T HN 0.285 nan 8.240 nan 0.000 0.419 207 S N 0.705 116.358 115.700 -0.079 0.000 2.428 207 S HA -0.141 4.329 4.470 -0.000 0.000 0.240 207 S C 2.242 176.851 174.600 0.015 0.000 1.036 207 S CA 1.221 59.413 58.200 -0.014 0.000 1.009 207 S CB -0.860 62.427 63.200 0.145 0.000 0.803 207 S HN 0.698 nan 8.310 nan 0.000 0.486 208 G N 1.310 110.152 108.800 0.069 0.000 2.395 208 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.214 208 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.214 208 G C 1.315 176.108 174.900 -0.178 0.000 1.177 208 G CA 0.406 45.584 45.100 0.131 0.000 0.794 208 G HN 0.480 nan 8.290 nan 0.000 0.532 209 I N 1.215 121.649 120.570 -0.227 0.000 2.118 209 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 209 I C 2.397 178.300 176.117 -0.357 0.000 1.070 209 I CA 1.596 62.653 61.300 -0.407 0.000 1.327 209 I CB -0.257 37.568 38.000 -0.293 0.000 1.034 209 I HN 0.131 nan 8.210 nan 0.000 0.405 210 D N 0.620 120.856 120.400 -0.274 0.000 2.084 210 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 210 D C 2.091 178.202 176.300 -0.316 0.000 0.990 210 D CA 1.202 55.033 54.000 -0.281 0.000 0.826 210 D CB -0.335 40.302 40.800 -0.271 0.000 0.971 210 D HN 0.169 nan 8.370 nan 0.000 0.453 211 L N 1.210 122.260 121.223 -0.290 0.000 2.042 211 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 211 L C 2.328 179.002 176.870 -0.326 0.000 1.076 211 L CA 1.735 56.409 54.840 -0.276 0.000 0.749 211 L CB -0.953 41.085 42.059 -0.035 0.000 0.893 211 L HN -0.047 nan 8.230 nan 0.000 0.432 212 T N -0.651 113.713 114.554 -0.316 0.000 2.759 212 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 212 T C 1.997 176.514 174.700 -0.305 0.000 1.042 212 T CA 1.680 63.590 62.100 -0.317 0.000 1.140 212 T CB -0.211 68.378 68.868 -0.464 0.000 0.864 212 T HN 0.388 nan 8.240 nan 0.000 0.455 213 R N 0.665 120.975 120.500 -0.317 0.000 2.062 213 R HA 0.080 4.420 4.340 -0.000 0.000 0.229 213 R C 2.573 178.709 176.300 -0.273 0.000 1.128 213 R CA 1.060 57.001 56.100 -0.265 0.000 0.960 213 R CB -0.137 30.012 30.300 -0.252 0.000 0.855 213 R HN 0.187 nan 8.270 nan 0.000 0.432 214 R N -0.061 120.238 120.500 -0.336 0.000 2.120 214 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 214 R C 1.727 177.746 176.300 -0.467 0.000 1.123 214 R CA 0.969 56.831 56.100 -0.397 0.000 0.975 214 R CB 0.118 30.112 30.300 -0.510 0.000 0.866 214 R HN 0.266 nan 8.270 nan 0.000 0.446 215 L N -1.109 119.790 121.223 -0.540 0.000 2.515 215 L HA 0.049 4.389 4.340 -0.000 0.000 0.223 215 L C 0.932 177.391 176.870 -0.686 0.000 1.079 215 L CA 1.094 55.545 54.840 -0.649 0.000 0.857 215 L CB -0.076 41.485 42.059 -0.830 0.000 1.050 215 L HN 0.307 nan 8.230 nan 0.000 0.476 216 H N -0.948 118.023 119.070 -0.164 0.000 3.535 216 H HA 0.209 4.765 4.556 -0.000 0.000 0.260 216 H C 0.222 175.469 175.328 -0.134 0.000 1.173 216 H CA -0.058 55.907 56.048 -0.138 0.000 1.168 216 H CB 0.748 30.419 29.762 -0.151 0.000 1.568 216 H HN 0.046 nan 8.280 nan 0.000 0.602 217 Q N 0.559 120.306 119.800 -0.087 0.000 2.503 217 Q HA -0.189 4.151 4.340 -0.000 0.000 0.267 217 Q C -0.754 175.188 176.000 -0.095 0.000 1.030 217 Q CA 0.689 56.433 55.803 -0.097 0.000 1.041 217 Q CB -2.167 26.529 28.738 -0.069 0.000 1.406 217 Q HN 0.572 nan 8.270 nan 0.000 0.524 218 N N 0.503 119.137 118.700 -0.111 0.000 2.405 218 N HA 0.291 5.031 4.740 -0.000 0.000 0.299 218 N C -0.693 174.681 175.510 -0.226 0.000 1.075 218 N CA -0.766 52.204 53.050 -0.133 0.000 0.884 218 N CB 1.112 39.534 38.487 -0.108 0.000 1.194 218 N HN 0.108 nan 8.380 nan 0.000 0.491 219 Q N 2.318 121.972 119.800 -0.242 0.000 2.296 219 Q HA 0.241 4.581 4.340 -0.000 0.000 0.263 219 Q C -1.266 174.337 176.000 -0.661 0.000 1.026 219 Q CA -0.114 55.436 55.803 -0.421 0.000 0.912 219 Q CB 0.726 29.249 28.738 -0.358 0.000 1.198 219 Q HN 0.324 nan 8.270 nan 0.000 0.407 220 V N 5.319 124.778 119.914 -0.760 0.000 2.715 220 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 220 V C -0.984 174.632 176.094 -0.796 0.000 1.054 220 V CA -0.515 61.351 62.300 -0.722 0.000 0.928 220 V CB 1.484 32.850 31.823 -0.762 0.000 1.007 220 V HN 0.672 nan 8.190 nan 0.000 0.437 221 F N 1.786 121.757 119.950 0.035 0.000 2.575 221 F HA 0.899 5.426 4.527 -0.000 0.000 0.330 221 F C 0.665 176.550 175.800 0.143 0.000 1.056 221 F CA -0.946 57.094 58.000 0.066 0.000 0.964 221 F CB 1.913 40.952 39.000 0.063 0.000 1.258 221 F HN 0.558 nan 8.300 nan 0.000 0.484 222 G N 0.916 109.871 108.800 0.258 0.000 2.701 222 G HA2 0.628 4.588 3.960 -0.000 0.000 0.300 222 G HA3 0.628 4.588 3.960 -0.000 0.000 0.300 222 G C -2.410 172.589 174.900 0.164 0.000 1.410 222 G CA -0.696 44.480 45.100 0.128 0.000 1.014 222 G HN 0.821 nan 8.290 nan 0.000 0.509 223 L N 1.961 123.274 121.223 0.150 0.000 2.436 223 L HA 0.842 5.182 4.340 -0.000 0.000 0.268 223 L C -0.248 176.740 176.870 0.195 0.000 0.974 223 L CA -0.636 54.337 54.840 0.222 0.000 0.826 223 L CB 2.447 44.610 42.059 0.174 0.000 1.291 223 L HN 0.701 nan 8.230 nan 0.000 0.406 224 T N 1.676 116.392 114.554 0.269 0.000 2.855 224 T HA 0.617 4.967 4.350 -0.000 0.000 0.281 224 T C -0.045 174.714 174.700 0.098 0.000 1.007 224 T CA -0.614 61.599 62.100 0.188 0.000 1.009 224 T CB 1.706 70.736 68.868 0.270 0.000 0.983 224 T HN 0.603 nan 8.240 nan 0.000 0.455 225 V N 0.100 120.040 119.914 0.043 0.000 2.644 225 V HA 0.700 4.820 4.120 -0.000 0.000 0.295 225 V C -2.502 173.551 176.094 -0.067 0.000 1.053 225 V CA -2.622 59.668 62.300 -0.016 0.000 0.987 225 V CB 0.661 32.455 31.823 -0.049 0.000 1.006 225 V HN 0.855 nan 8.190 nan 0.000 0.472 226 P HA 0.176 nan 4.420 nan 0.000 0.269 226 P C -0.380 176.797 177.300 -0.205 0.000 1.209 226 P CA -0.273 62.737 63.100 -0.150 0.000 0.776 226 P CB 0.794 32.398 31.700 -0.159 0.000 0.876 227 L N 3.464 124.593 121.223 -0.156 0.000 2.433 227 L HA 0.104 4.444 4.340 -0.000 0.000 0.284 227 L C 0.805 177.551 176.870 -0.207 0.000 1.120 227 L CA -0.526 54.227 54.840 -0.145 0.000 0.879 227 L CB -0.289 41.719 42.059 -0.085 0.000 1.232 227 L HN 0.227 nan 8.230 nan 0.000 0.454 228 I N 2.689 123.052 120.570 -0.345 0.000 2.710 228 I HA 0.053 4.223 4.170 -0.000 0.000 0.286 228 I C 0.678 176.636 176.117 -0.266 0.000 1.181 228 I CA 0.735 61.765 61.300 -0.451 0.000 1.430 228 I CB 0.669 38.214 38.000 -0.759 0.000 1.367 228 I HN 0.507 nan 8.210 nan 0.000 0.577 229 T N 6.127 120.648 114.554 -0.054 0.000 2.864 229 T HA 0.379 4.729 4.350 -0.000 0.000 0.299 229 T C -0.519 174.366 174.700 0.307 0.000 1.166 229 T CA -0.880 61.303 62.100 0.138 0.000 1.007 229 T CB 1.379 70.298 68.868 0.085 0.000 1.219 229 T HN 0.510 nan 8.240 nan 0.000 0.506 230 K N 2.081 122.697 120.400 0.360 0.000 2.339 230 K HA 0.484 4.804 4.320 -0.000 0.000 0.286 230 K C 1.357 178.029 176.600 0.120 0.000 1.050 230 K CA -0.050 56.413 56.287 0.294 0.000 0.956 230 K CB 1.055 33.697 32.500 0.238 0.000 0.990 230 K HN 0.636 nan 8.250 nan 0.000 0.475 231 A N 3.341 126.188 122.820 0.045 0.000 1.958 231 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 231 A C 1.748 179.338 177.584 0.010 0.000 1.178 231 A CA 2.238 54.284 52.037 0.015 0.000 0.642 231 A CB -0.504 18.479 19.000 -0.028 0.000 0.816 231 A HN 0.985 nan 8.150 nan 0.000 0.453 232 D N -1.551 118.849 120.400 0.001 0.000 2.384 232 D HA 0.125 4.765 4.640 -0.000 0.000 0.222 232 D C 1.283 177.588 176.300 0.009 0.000 0.976 232 D CA 1.771 55.768 54.000 -0.004 0.000 0.915 232 D CB -0.426 40.364 40.800 -0.016 0.000 0.896 232 D HN 0.850 nan 8.370 nan 0.000 0.523 233 G N 0.268 109.084 108.800 0.027 0.000 3.211 233 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.206 233 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.206 233 G C 0.577 175.499 174.900 0.037 0.000 1.418 233 G CA 0.728 45.844 45.100 0.027 0.000 0.958 233 G HN 0.868 nan 8.290 nan 0.000 0.567 234 T N 0.686 115.256 114.554 0.026 0.000 2.856 234 T HA 0.195 4.545 4.350 -0.000 0.000 0.327 234 T C 0.552 175.282 174.700 0.050 0.000 1.061 234 T CA 1.185 63.299 62.100 0.023 0.000 1.131 234 T CB 0.759 69.629 68.868 0.003 0.000 1.083 234 T HN 0.800 nan 8.240 nan 0.000 0.518 235 K N 0.765 121.182 120.400 0.027 0.000 2.469 235 K HA 0.208 4.528 4.320 -0.000 0.000 0.274 235 K C -0.215 176.424 176.600 0.066 0.000 0.983 235 K CA -0.534 55.776 56.287 0.039 0.000 0.974 235 K CB 0.146 32.636 32.500 -0.016 0.000 0.913 235 K HN 0.570 nan 8.250 nan 0.000 0.493 236 F N 1.882 121.809 119.950 -0.038 0.000 2.375 236 F HA 0.362 4.889 4.527 -0.000 0.000 0.333 236 F C 1.167 176.867 175.800 -0.166 0.000 1.104 236 F CA 0.957 58.936 58.000 -0.036 0.000 1.149 236 F CB 1.260 40.270 39.000 0.017 0.000 1.190 236 F HN 0.821 nan 8.300 nan 0.000 0.533 237 G N 3.193 111.297 108.800 -1.159 0.000 2.184 237 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 237 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 237 G C 0.037 174.511 174.900 -0.711 0.000 0.975 237 G CA 0.460 44.932 45.100 -1.047 0.000 0.642 237 G HN 0.785 nan 8.290 nan 0.000 0.536 238 K N 0.918 121.048 120.400 -0.450 0.000 2.095 238 K HA 0.792 5.112 4.320 -0.000 0.000 0.252 238 K C 0.971 177.446 176.600 -0.208 0.000 0.977 238 K CA 0.386 56.485 56.287 -0.314 0.000 0.900 238 K CB 1.296 33.670 32.500 -0.210 0.000 1.060 238 K HN 0.504 nan 8.250 nan 0.000 0.449 239 T N -1.075 113.382 114.554 -0.163 0.000 2.597 239 T HA 0.292 4.642 4.350 -0.000 0.000 0.247 239 T C 0.414 175.073 174.700 -0.067 0.000 0.894 239 T CA -0.468 61.575 62.100 -0.095 0.000 1.250 239 T CB 0.330 69.151 68.868 -0.077 0.000 1.600 239 T HN 0.419 nan 8.240 nan 0.000 0.456 240 E N 0.522 120.697 120.200 -0.042 0.000 2.166 240 E HA 0.311 4.661 4.350 -0.000 0.000 0.192 240 E C 1.949 178.542 176.600 -0.013 0.000 0.967 240 E CA 1.100 57.485 56.400 -0.024 0.000 0.840 240 E CB -0.597 29.095 29.700 -0.013 0.000 0.795 240 E HN 0.776 nan 8.360 nan 0.000 0.470 241 G N -0.651 108.145 108.800 -0.007 0.000 3.233 241 G HA2 0.426 4.386 3.960 -0.000 0.000 0.227 241 G HA3 0.426 4.386 3.960 -0.000 0.000 0.227 241 G C 0.608 175.520 174.900 0.021 0.000 1.175 241 G CA 0.215 45.328 45.100 0.021 0.000 0.781 241 G HN 0.531 nan 8.290 nan 0.000 0.542 242 G N -0.571 108.205 108.800 -0.039 0.000 2.725 242 G HA2 0.313 4.273 3.960 -0.000 0.000 0.220 242 G HA3 0.313 4.273 3.960 -0.000 0.000 0.220 242 G C 0.490 175.252 174.900 -0.230 0.000 1.357 242 G CA -0.308 44.737 45.100 -0.091 0.000 0.866 242 G HN 1.572 nan 8.290 nan 0.000 0.548 243 A N -1.417 121.166 122.820 -0.395 0.000 2.630 243 A HA 0.354 4.674 4.320 -0.000 0.000 0.231 243 A C 0.926 177.946 177.584 -0.940 0.000 1.023 243 A CA 1.090 52.647 52.037 -0.801 0.000 0.773 243 A CB -0.040 18.247 19.000 -1.190 0.000 0.923 243 A HN 2.051 nan 8.150 nan 0.000 0.497 244 V N 3.970 123.332 119.914 -0.920 0.000 2.353 244 V HA 0.207 4.327 4.120 -0.000 0.000 0.264 244 V C 0.151 175.920 176.094 -0.542 0.000 1.049 244 V CA -0.305 61.571 62.300 -0.707 0.000 0.896 244 V CB -0.379 30.822 31.823 -1.037 0.000 1.025 244 V HN 0.831 nan 8.190 nan 0.000 0.475 245 W N 3.920 125.240 121.300 0.034 0.000 2.089 245 W HA 0.448 5.107 4.660 -0.000 0.000 0.362 245 W C 1.173 177.807 176.519 0.191 0.000 1.362 245 W CA -0.727 56.681 57.345 0.105 0.000 1.460 245 W CB 0.458 29.959 29.460 0.068 0.000 1.204 245 W HN 0.344 nan 8.180 nan 0.000 0.657 246 L N 0.459 121.922 121.223 0.401 0.000 2.640 246 L HA 0.112 4.452 4.340 -0.000 0.000 0.230 246 L C 0.173 177.144 176.870 0.169 0.000 1.123 246 L CA 0.081 55.049 54.840 0.214 0.000 0.900 246 L CB -0.417 41.742 42.059 0.166 0.000 1.146 246 L HN 0.334 nan 8.230 nan 0.000 0.484 247 D N 1.400 121.953 120.400 0.254 0.000 2.339 247 D HA 0.144 4.784 4.640 -0.000 0.000 0.241 247 D C -1.627 174.804 176.300 0.219 0.000 1.183 247 D CA -2.119 51.983 54.000 0.171 0.000 0.859 247 D CB 1.786 42.633 40.800 0.078 0.000 1.067 247 D HN -0.157 nan 8.370 nan 0.000 0.484 248 P HA -0.196 nan 4.420 nan 0.000 0.217 248 P C 0.777 178.144 177.300 0.111 0.000 1.151 248 P CA 1.657 64.874 63.100 0.195 0.000 0.849 248 P CB 0.279 32.073 31.700 0.155 0.000 0.787 249 K N -0.416 120.033 120.400 0.081 0.000 2.097 249 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 249 K C 1.961 178.588 176.600 0.044 0.000 1.050 249 K CA 1.133 57.446 56.287 0.043 0.000 0.938 249 K CB -0.172 32.334 32.500 0.011 0.000 0.718 249 K HN 0.190 nan 8.250 nan 0.000 0.442 250 K N 0.042 120.476 120.400 0.056 0.000 2.137 250 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 250 K C 0.224 176.966 176.600 0.237 0.000 1.052 250 K CA 0.887 57.209 56.287 0.057 0.000 0.961 250 K CB 0.438 32.840 32.500 -0.163 0.000 0.741 250 K HN -0.038 nan 8.250 nan 0.000 0.452 251 T N 1.805 116.524 114.554 0.275 0.000 3.066 251 T HA 0.105 4.455 4.350 -0.000 0.000 0.318 251 T C -0.587 174.242 174.700 0.215 0.000 0.979 251 T CA -0.675 61.589 62.100 0.274 0.000 1.025 251 T CB 1.582 70.658 68.868 0.348 0.000 1.002 251 T HN 0.181 nan 8.240 nan 0.000 0.453 252 S N 3.549 119.342 115.700 0.155 0.000 2.573 252 S HA 0.175 4.645 4.470 -0.000 0.000 0.277 252 S C -1.703 172.941 174.600 0.072 0.000 1.346 252 S CA -0.773 57.481 58.200 0.090 0.000 1.034 252 S CB 0.662 63.925 63.200 0.105 0.000 0.879 252 S HN 0.261 nan 8.310 nan 0.000 0.528 253 P HA -0.130 nan 4.420 nan 0.000 0.216 253 P C 1.036 178.436 177.300 0.166 0.000 1.150 253 P CA 1.161 64.141 63.100 -0.199 0.000 0.843 253 P CB -0.128 31.403 31.700 -0.282 0.000 0.787 254 Y N 0.983 121.327 120.300 0.072 0.000 2.114 254 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 254 Y C 2.459 178.485 175.900 0.210 0.000 1.143 254 Y CA 1.801 59.979 58.100 0.130 0.000 1.135 254 Y CB -0.489 38.011 38.460 0.067 0.000 0.980 254 Y HN -0.241 nan 8.280 nan 0.000 0.499 255 K N -0.719 119.923 120.400 0.403 0.000 2.152 255 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 255 K C 2.119 178.875 176.600 0.260 0.000 1.048 255 K CA 1.578 58.042 56.287 0.296 0.000 0.933 255 K CB -0.559 32.078 32.500 0.229 0.000 0.721 255 K HN 0.371 nan 8.250 nan 0.000 0.447 256 F N 0.408 120.457 119.950 0.164 0.000 2.075 256 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 256 F C 2.165 178.187 175.800 0.371 0.000 1.113 256 F CA 1.728 59.857 58.000 0.215 0.000 1.218 256 F CB -0.555 38.599 39.000 0.257 0.000 0.984 256 F HN 0.088 nan 8.300 nan 0.000 0.472 257 Y N 0.886 121.433 120.300 0.411 0.000 2.165 257 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 257 Y C 2.516 178.500 175.900 0.141 0.000 1.155 257 Y CA 1.893 60.177 58.100 0.306 0.000 1.164 257 Y CB -0.422 38.115 38.460 0.128 0.000 0.978 257 Y HN 0.093 nan 8.280 nan 0.000 0.513 258 Q N -0.391 119.481 119.800 0.120 0.000 2.096 258 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 258 Q C 2.225 178.165 176.000 -0.100 0.000 0.982 258 Q CA 1.887 57.682 55.803 -0.013 0.000 0.850 258 Q CB -1.095 27.661 28.738 0.029 0.000 0.901 258 Q HN 0.673 nan 8.270 nan 0.000 0.422 259 F N -0.536 119.252 119.950 -0.270 0.000 2.161 259 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 259 F C 1.612 177.059 175.800 -0.588 0.000 1.089 259 F CA 1.343 59.046 58.000 -0.494 0.000 1.282 259 F CB -0.338 38.213 39.000 -0.748 0.000 1.010 259 F HN 0.033 nan 8.300 nan 0.000 0.485 260 W N 0.081 121.220 121.300 -0.270 0.000 2.441 260 W HA -0.021 4.639 4.660 -0.000 0.000 0.302 260 W C 2.350 178.654 176.519 -0.358 0.000 1.191 260 W CA 0.776 57.920 57.345 -0.334 0.000 1.327 260 W CB -0.579 28.741 29.460 -0.233 0.000 1.128 260 W HN -0.070 nan 8.180 nan 0.000 0.522 261 I N 0.948 121.406 120.570 -0.187 0.000 2.567 261 I HA -0.307 3.863 4.170 -0.000 0.000 0.257 261 I C 1.837 177.852 176.117 -0.170 0.000 1.184 261 I CA 1.407 62.592 61.300 -0.191 0.000 1.451 261 I CB -0.313 37.547 38.000 -0.233 0.000 1.089 261 I HN 0.016 nan 8.210 nan 0.000 0.441 262 N N -0.595 117.958 118.700 -0.244 0.000 2.461 262 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 262 N C 0.196 175.534 175.510 -0.286 0.000 1.134 262 N CA 0.195 53.093 53.050 -0.253 0.000 0.878 262 N CB 0.084 38.394 38.487 -0.296 0.000 0.972 262 N HN 0.103 nan 8.380 nan 0.000 0.456 263 T N 0.836 115.222 114.554 -0.280 0.000 2.946 263 T HA 0.220 4.570 4.350 -0.000 0.000 0.311 263 T C 0.296 174.885 174.700 -0.185 0.000 1.063 263 T CA -0.044 61.920 62.100 -0.228 0.000 1.139 263 T CB 0.819 69.649 68.868 -0.064 0.000 0.994 263 T HN 0.308 nan 8.240 nan 0.000 0.547 264 A N 2.628 125.331 122.820 -0.195 0.000 2.445 264 A HA 0.199 4.519 4.320 -0.000 0.000 0.242 264 A C 1.380 178.866 177.584 -0.162 0.000 1.075 264 A CA -0.606 51.336 52.037 -0.159 0.000 0.777 264 A CB 0.125 19.035 19.000 -0.149 0.000 1.013 264 A HN 0.859 nan 8.150 nan 0.000 0.493 265 D N 1.600 121.941 120.400 -0.097 0.000 2.182 265 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 265 D C 1.966 178.257 176.300 -0.015 0.000 0.986 265 D CA 1.927 55.901 54.000 -0.042 0.000 0.847 265 D CB -0.126 40.684 40.800 0.015 0.000 0.942 265 D HN 0.640 nan 8.370 nan 0.000 0.467 266 A N 0.114 122.900 122.820 -0.056 0.000 2.206 266 A HA -0.066 4.254 4.320 -0.000 0.000 0.211 266 A C 1.542 179.046 177.584 -0.132 0.000 1.158 266 A CA 0.878 52.887 52.037 -0.046 0.000 0.761 266 A CB 0.169 19.141 19.000 -0.047 0.000 0.801 266 A HN 0.010 nan 8.150 nan 0.000 0.473 267 D N -1.273 118.953 120.400 -0.289 0.000 2.525 267 D HA -0.014 4.625 4.640 -0.000 0.000 0.248 267 D C 1.977 177.868 176.300 -0.682 0.000 1.000 267 D CA 0.835 54.448 54.000 -0.644 0.000 0.923 267 D CB -0.362 39.826 40.800 -1.021 0.000 1.101 267 D HN 0.085 nan 8.370 nan 0.000 0.493 268 V N 1.161 120.787 119.914 -0.480 0.000 2.357 268 V HA -0.341 3.779 4.120 -0.000 0.000 0.257 268 V C 1.933 177.757 176.094 -0.451 0.000 1.082 268 V CA 1.903 63.967 62.300 -0.394 0.000 1.078 268 V CB -0.460 31.072 31.823 -0.484 0.000 0.663 268 V HN 0.168 nan 8.190 nan 0.000 0.455 269 Y N 0.388 120.632 120.300 -0.093 0.000 2.184 269 Y HA -0.057 4.493 4.550 -0.000 0.000 0.290 269 Y C 2.635 178.453 175.900 -0.136 0.000 1.129 269 Y CA 1.866 59.915 58.100 -0.085 0.000 1.144 269 Y CB -0.609 37.797 38.460 -0.089 0.000 0.995 269 Y HN 0.184 nan 8.280 nan 0.000 0.513 270 R N -0.760 119.682 120.500 -0.097 0.000 2.083 270 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 270 R C 1.981 178.012 176.300 -0.449 0.000 1.137 270 R CA 1.758 57.630 56.100 -0.380 0.000 0.951 270 R CB -0.750 29.430 30.300 -0.201 0.000 0.851 270 R HN 0.184 nan 8.270 nan 0.000 0.434 271 F N 1.179 121.055 119.950 -0.124 0.000 2.236 271 F HA -0.151 4.376 4.527 -0.000 0.000 0.302 271 F C 2.093 177.966 175.800 0.122 0.000 1.073 271 F CA 0.854 59.006 58.000 0.254 0.000 1.336 271 F CB -0.643 38.593 39.000 0.394 0.000 1.040 271 F HN 0.018 nan 8.300 nan 0.000 0.507 272 L N -0.676 120.618 121.223 0.118 0.000 2.156 272 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 272 L C 2.233 179.068 176.870 -0.059 0.000 1.095 272 L CA 1.123 55.974 54.840 0.018 0.000 0.770 272 L CB -0.438 41.611 42.059 -0.016 0.000 0.914 272 L HN 0.044 nan 8.230 nan 0.000 0.439 273 K N -0.473 119.816 120.400 -0.185 0.000 2.167 273 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 273 K C 1.910 178.402 176.600 -0.180 0.000 1.052 273 K CA 1.175 57.321 56.287 -0.235 0.000 0.956 273 K CB -0.035 32.247 32.500 -0.362 0.000 0.735 273 K HN 0.185 nan 8.250 nan 0.000 0.451 274 F N -0.657 119.250 119.950 -0.073 0.000 2.147 274 F HA 0.006 4.533 4.527 -0.000 0.000 0.291 274 F C 1.551 177.031 175.800 -0.533 0.000 1.093 274 F CA 0.346 58.148 58.000 -0.330 0.000 1.263 274 F CB -0.040 38.674 39.000 -0.477 0.000 1.036 274 F HN -0.116 nan 8.300 nan 0.000 0.481 275 F N 0.379 120.356 119.950 0.044 0.000 2.765 275 F HA 0.115 4.642 4.527 -0.000 0.000 0.302 275 F C 1.061 176.705 175.800 -0.260 0.000 1.111 275 F CA 0.089 58.020 58.000 -0.114 0.000 1.359 275 F CB -0.396 38.504 39.000 -0.168 0.000 1.097 275 F HN -0.149 nan 8.300 nan 0.000 0.577 276 T N -4.417 110.026 114.554 -0.185 0.000 2.831 276 T HA 0.426 4.776 4.350 -0.000 0.000 0.287 276 T C -0.286 174.142 174.700 -0.453 0.000 1.070 276 T CA -0.481 61.469 62.100 -0.251 0.000 1.010 276 T CB 1.248 70.070 68.868 -0.077 0.000 1.264 276 T HN -0.125 nan 8.240 nan 0.000 0.532 277 F N 0.215 120.188 119.950 0.037 0.000 2.772 277 F HA 0.492 5.019 4.527 -0.000 0.000 0.302 277 F C 0.677 176.486 175.800 0.016 0.000 1.136 277 F CA -0.848 57.170 58.000 0.030 0.000 1.322 277 F CB -0.044 38.977 39.000 0.036 0.000 0.967 277 F HN 0.233 nan 8.300 nan 0.000 0.513 278 M N 0.486 120.147 119.600 0.101 0.000 2.242 278 M HA 0.179 4.659 4.480 -0.000 0.000 0.344 278 M C 0.878 177.211 176.300 0.056 0.000 1.140 278 M CA -0.272 55.070 55.300 0.069 0.000 1.160 278 M CB 0.860 33.479 32.600 0.032 0.000 1.491 278 M HN 0.234 nan 8.290 nan 0.000 0.459 279 S N 1.435 117.164 115.700 0.048 0.000 2.579 279 S HA 0.089 4.559 4.470 -0.000 0.000 0.275 279 S C 0.877 175.488 174.600 0.019 0.000 1.345 279 S CA -0.731 57.490 58.200 0.035 0.000 1.031 279 S CB 0.649 63.866 63.200 0.028 0.000 0.892 279 S HN 0.675 nan 8.310 nan 0.000 0.529 280 I N 1.458 122.034 120.570 0.010 0.000 2.423 280 I HA -0.108 4.062 4.170 -0.000 0.000 0.254 280 I C 2.014 178.131 176.117 -0.000 0.000 1.151 280 I CA 1.495 62.794 61.300 -0.001 0.000 1.421 280 I CB -0.746 37.251 38.000 -0.006 0.000 1.079 280 I HN 0.800 nan 8.210 nan 0.000 0.431 281 E N 0.702 120.904 120.200 0.003 0.000 1.998 281 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 281 E C 2.113 178.716 176.600 0.004 0.000 1.003 281 E CA 1.973 58.373 56.400 0.001 0.000 0.829 281 E CB -0.591 29.110 29.700 0.002 0.000 0.777 281 E HN 0.659 nan 8.360 nan 0.000 0.460 282 E N 0.592 120.798 120.200 0.011 0.000 2.209 282 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 282 E C 2.114 178.731 176.600 0.028 0.000 0.993 282 E CA 1.114 57.523 56.400 0.016 0.000 0.819 282 E CB -0.413 29.298 29.700 0.017 0.000 0.745 282 E HN 0.296 nan 8.360 nan 0.000 0.477 283 I N 1.356 121.944 120.570 0.030 0.000 2.439 283 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 283 I C 1.968 178.120 176.117 0.059 0.000 1.139 283 I CA 1.006 62.340 61.300 0.058 0.000 1.438 283 I CB -0.300 37.723 38.000 0.038 0.000 1.085 283 I HN 0.166 nan 8.210 nan 0.000 0.427 284 N N 0.508 119.214 118.700 0.010 0.000 2.207 284 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 284 N C 2.036 177.522 175.510 -0.040 0.000 1.020 284 N CA 0.895 53.927 53.050 -0.030 0.000 0.858 284 N CB -0.026 38.441 38.487 -0.033 0.000 0.991 284 N HN 0.255 nan 8.380 nan 0.000 0.427 285 A N 1.701 124.513 122.820 -0.014 0.000 1.865 285 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 285 A C 2.133 179.714 177.584 -0.004 0.000 1.191 285 A CA 1.000 53.029 52.037 -0.012 0.000 0.623 285 A CB -0.940 18.061 19.000 0.001 0.000 0.826 285 A HN 0.254 nan 8.150 nan 0.000 0.444 286 L N -0.697 120.546 121.223 0.034 0.000 2.013 286 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 286 L C 2.745 179.666 176.870 0.084 0.000 1.073 286 L CA 2.381 57.276 54.840 0.091 0.000 0.753 286 L CB -0.391 41.760 42.059 0.154 0.000 0.890 286 L HN 0.691 nan 8.230 nan 0.000 0.432 287 E N -0.332 119.832 120.200 -0.060 0.000 2.051 287 E HA -0.312 4.038 4.350 -0.000 0.000 0.192 287 E C 1.947 178.364 176.600 -0.304 0.000 0.991 287 E CA 1.528 57.593 56.400 -0.559 0.000 0.799 287 E CB 0.046 29.242 29.700 -0.840 0.000 0.748 287 E HN 0.388 nan 8.360 nan 0.000 0.449 288 E N 1.437 121.532 120.200 -0.175 0.000 2.012 288 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 288 E C 1.882 178.442 176.600 -0.067 0.000 1.007 288 E CA 2.124 58.457 56.400 -0.111 0.000 0.816 288 E CB -0.470 29.186 29.700 -0.073 0.000 0.762 288 E HN 0.389 nan 8.360 nan 0.000 0.451 289 E N 0.032 120.213 120.200 -0.033 0.000 2.055 289 E HA -0.326 4.024 4.350 -0.000 0.000 0.209 289 E C 1.779 178.382 176.600 0.005 0.000 1.036 289 E CA 2.028 58.425 56.400 -0.004 0.000 0.849 289 E CB -0.448 29.263 29.700 0.018 0.000 0.767 289 E HN 0.314 nan 8.360 nan 0.000 0.461 290 D N 0.392 120.807 120.400 0.025 0.000 2.172 290 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 290 D C 1.811 178.119 176.300 0.013 0.000 0.999 290 D CA 1.147 55.178 54.000 0.052 0.000 0.856 290 D CB -0.276 40.613 40.800 0.149 0.000 0.934 290 D HN 0.264 nan 8.370 nan 0.000 0.453 291 K N 0.719 121.097 120.400 -0.035 0.000 1.977 291 K HA -0.192 4.128 4.320 -0.000 0.000 0.218 291 K C 0.076 176.664 176.600 -0.021 0.000 1.051 291 K CA 1.532 57.793 56.287 -0.044 0.000 0.953 291 K CB -0.122 32.334 32.500 -0.074 0.000 0.727 291 K HN 0.168 nan 8.250 nan 0.000 0.445 292 N N 0.227 118.916 118.700 -0.019 0.000 3.091 292 N HA 0.125 4.865 4.740 -0.000 0.000 0.255 292 N C -1.422 174.087 175.510 -0.002 0.000 1.204 292 N CA -0.415 52.629 53.050 -0.011 0.000 0.990 292 N CB 1.742 40.220 38.487 -0.015 0.000 1.260 292 N HN -0.003 nan 8.380 nan 0.000 0.502 293 S N 0.025 115.728 115.700 0.005 0.000 2.536 293 S HA 0.393 4.863 4.470 -0.000 0.000 0.246 293 S C 1.150 175.758 174.600 0.014 0.000 1.077 293 S CA -0.593 57.614 58.200 0.012 0.000 1.091 293 S CB -0.012 63.200 63.200 0.019 0.000 1.148 293 S HN 0.588 nan 8.310 nan 0.000 0.447 294 G N 3.447 112.254 108.800 0.011 0.000 2.743 294 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.222 294 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.222 294 G C 0.645 175.554 174.900 0.014 0.000 1.085 294 G CA 1.082 46.188 45.100 0.010 0.000 0.716 294 G HN 0.574 nan 8.290 nan 0.000 0.604 295 K N -0.141 120.271 120.400 0.020 0.000 2.273 295 K HA 0.589 4.909 4.320 -0.000 0.000 0.240 295 K C 0.683 177.300 176.600 0.028 0.000 1.056 295 K CA 0.066 56.368 56.287 0.025 0.000 0.910 295 K CB 0.357 32.877 32.500 0.033 0.000 1.196 295 K HN 0.121 nan 8.250 nan 0.000 0.509 296 A N 0.980 123.818 122.820 0.030 0.000 2.286 296 A HA 0.431 4.751 4.320 -0.000 0.000 0.286 296 A C -2.264 175.351 177.584 0.050 0.000 1.097 296 A CA -1.414 50.642 52.037 0.031 0.000 0.821 296 A CB -0.322 18.691 19.000 0.022 0.000 1.076 296 A HN 0.442 nan 8.150 nan 0.000 0.490 297 P HA 0.219 nan 4.420 nan 0.000 0.271 297 P C 0.176 177.528 177.300 0.085 0.000 1.216 297 P CA -0.164 62.986 63.100 0.084 0.000 0.771 297 P CB 0.547 32.299 31.700 0.088 0.000 0.864 298 R N 2.277 122.842 120.500 0.108 0.000 2.334 298 R HA 0.329 4.669 4.340 -0.000 0.000 0.216 298 R C 1.345 177.703 176.300 0.096 0.000 0.905 298 R CA 0.191 56.377 56.100 0.143 0.000 1.064 298 R CB -0.447 29.953 30.300 0.167 0.000 1.046 298 R HN 0.329 nan 8.270 nan 0.000 0.508 299 A N 1.514 124.357 122.820 0.039 0.000 1.933 299 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 299 A C 1.911 179.447 177.584 -0.080 0.000 1.175 299 A CA 1.287 53.282 52.037 -0.069 0.000 0.628 299 A CB -0.279 18.540 19.000 -0.301 0.000 0.814 299 A HN 0.301 nan 8.150 nan 0.000 0.444 300 Q N -1.357 118.414 119.800 -0.048 0.000 2.030 300 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 300 Q C 1.931 177.956 176.000 0.041 0.000 0.986 300 Q CA 2.168 57.955 55.803 -0.026 0.000 0.843 300 Q CB -0.639 28.080 28.738 -0.031 0.000 0.904 300 Q HN 0.854 nan 8.270 nan 0.000 0.420 301 Y N -0.211 120.056 120.300 -0.054 0.000 2.097 301 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 301 Y C 1.976 177.883 175.900 0.011 0.000 1.152 301 Y CA 1.061 59.155 58.100 -0.009 0.000 1.136 301 Y CB -0.039 38.445 38.460 0.040 0.000 0.975 301 Y HN -0.050 nan 8.280 nan 0.000 0.498 302 V N 0.895 120.751 119.914 -0.096 0.000 2.219 302 V HA -0.384 3.736 4.120 -0.000 0.000 0.248 302 V C 2.415 178.452 176.094 -0.095 0.000 1.053 302 V CA 2.038 64.225 62.300 -0.187 0.000 1.009 302 V CB -1.074 30.676 31.823 -0.122 0.000 0.636 302 V HN 0.553 nan 8.190 nan 0.000 0.445 303 L N 0.613 121.792 121.223 -0.074 0.000 2.021 303 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 303 L C 2.373 179.140 176.870 -0.172 0.000 1.074 303 L CA 2.724 57.504 54.840 -0.102 0.000 0.760 303 L CB -0.848 41.195 42.059 -0.026 0.000 0.889 303 L HN 0.281 nan 8.230 nan 0.000 0.433 304 A N -1.299 121.459 122.820 -0.103 0.000 1.930 304 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 304 A C 2.228 179.882 177.584 0.118 0.000 1.175 304 A CA 1.552 53.494 52.037 -0.159 0.000 0.627 304 A CB -0.636 17.957 19.000 -0.679 0.000 0.815 304 A HN 0.571 nan 8.150 nan 0.000 0.443 305 E N -0.291 120.037 120.200 0.214 0.000 2.051 305 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 305 E C 2.275 178.956 176.600 0.135 0.000 0.991 305 E CA 1.526 58.091 56.400 0.275 0.000 0.799 305 E CB -0.114 29.637 29.700 0.085 0.000 0.748 305 E HN 0.583 nan 8.360 nan 0.000 0.449 306 Q N -0.107 119.711 119.800 0.031 0.000 1.942 306 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 306 Q C 2.431 178.445 176.000 0.024 0.000 0.987 306 Q CA 1.671 57.485 55.803 0.019 0.000 0.844 306 Q CB -0.717 28.008 28.738 -0.022 0.000 0.911 306 Q HN 0.274 nan 8.270 nan 0.000 0.423 307 V N 1.018 120.861 119.914 -0.120 0.000 2.392 307 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 307 V C 2.386 178.581 176.094 0.168 0.000 1.059 307 V CA 2.070 64.291 62.300 -0.131 0.000 1.051 307 V CB -0.925 30.406 31.823 -0.820 0.000 0.658 307 V HN 0.413 nan 8.190 nan 0.000 0.455 308 T N -0.697 114.006 114.554 0.249 0.000 2.777 308 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 308 T C 2.100 176.952 174.700 0.252 0.000 1.040 308 T CA 1.748 64.111 62.100 0.438 0.000 1.141 308 T CB -0.196 69.019 68.868 0.578 0.000 0.868 308 T HN 0.428 nan 8.240 nan 0.000 0.444 309 R N 0.341 120.946 120.500 0.175 0.000 2.090 309 R HA 0.073 4.413 4.340 -0.000 0.000 0.228 309 R C 2.409 178.747 176.300 0.062 0.000 1.110 309 R CA 0.878 57.041 56.100 0.106 0.000 0.973 309 R CB -0.379 29.973 30.300 0.086 0.000 0.869 309 R HN 0.354 nan 8.270 nan 0.000 0.440 310 L N 0.311 121.592 121.223 0.096 0.000 2.012 310 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 310 L C 2.211 179.066 176.870 -0.024 0.000 1.073 310 L CA 1.313 56.213 54.840 0.100 0.000 0.748 310 L CB -0.176 42.023 42.059 0.234 0.000 0.891 310 L HN 0.124 nan 8.230 nan 0.000 0.431 311 V N -1.946 117.972 119.914 0.006 0.000 3.235 311 V HA -0.119 4.001 4.120 -0.000 0.000 0.259 311 V C 1.411 177.141 176.094 -0.606 0.000 1.133 311 V CA 1.037 63.208 62.300 -0.216 0.000 1.128 311 V CB -0.431 31.261 31.823 -0.219 0.000 0.757 311 V HN 0.474 nan 8.190 nan 0.000 0.469 312 H N -1.107 117.881 119.070 -0.137 0.000 3.540 312 H HA 0.386 4.942 4.556 -0.000 0.000 0.259 312 H C 1.175 176.457 175.328 -0.077 0.000 1.197 312 H CA 0.653 56.629 56.048 -0.120 0.000 1.136 312 H CB 1.131 30.824 29.762 -0.115 0.000 1.605 312 H HN 0.417 nan 8.280 nan 0.000 0.657 313 G N 1.823 110.632 108.800 0.014 0.000 2.877 313 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.279 313 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.279 313 G C 0.867 175.787 174.900 0.033 0.000 1.431 313 G CA 0.124 45.226 45.100 0.003 0.000 0.883 313 G HN 0.219 nan 8.290 nan 0.000 0.547 314 E N 0.469 120.679 120.200 0.017 0.000 2.147 314 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 314 E C 2.402 179.014 176.600 0.020 0.000 1.005 314 E CA 2.084 58.496 56.400 0.020 0.000 0.810 314 E CB -0.207 29.499 29.700 0.010 0.000 0.736 314 E HN 0.798 nan 8.360 nan 0.000 0.460 315 E N -0.156 120.055 120.200 0.018 0.000 2.015 315 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 315 E C 2.281 178.893 176.600 0.021 0.000 0.991 315 E CA 1.011 57.420 56.400 0.016 0.000 0.802 315 E CB -0.464 29.244 29.700 0.014 0.000 0.759 315 E HN 0.319 nan 8.360 nan 0.000 0.447 316 G N 1.656 110.481 108.800 0.041 0.000 2.503 316 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.221 316 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.221 316 G C 1.546 176.457 174.900 0.017 0.000 1.131 316 G CA 0.897 46.015 45.100 0.030 0.000 0.756 316 G HN 0.098 nan 8.290 nan 0.000 0.572 317 L N 0.333 121.580 121.223 0.039 0.000 2.007 317 L HA 0.052 4.392 4.340 -0.000 0.000 0.205 317 L C 2.836 179.671 176.870 -0.058 0.000 1.073 317 L CA 1.947 56.791 54.840 0.007 0.000 0.744 317 L CB -0.994 41.089 42.059 0.040 0.000 0.898 317 L HN 0.320 nan 8.230 nan 0.000 0.435 318 Q N -0.591 119.195 119.800 -0.024 0.000 2.376 318 Q HA -0.174 4.166 4.340 -0.000 0.000 0.211 318 Q C 1.994 177.985 176.000 -0.015 0.000 0.986 318 Q CA 1.280 57.068 55.803 -0.025 0.000 0.886 318 Q CB -0.299 28.437 28.738 -0.004 0.000 0.927 318 Q HN 0.701 nan 8.270 nan 0.000 0.457 319 A N 0.614 123.432 122.820 -0.003 0.000 1.975 319 A HA 0.153 4.473 4.320 -0.000 0.000 0.215 319 A C 2.111 179.752 177.584 0.095 0.000 1.170 319 A CA 0.887 52.944 52.037 0.033 0.000 0.656 319 A CB -0.194 18.819 19.000 0.023 0.000 0.821 319 A HN 0.324 nan 8.150 nan 0.000 0.449 320 A N -1.163 121.666 122.820 0.015 0.000 2.239 320 A HA 0.143 4.463 4.320 -0.000 0.000 0.209 320 A C 1.226 178.706 177.584 -0.174 0.000 1.171 320 A CA 0.989 52.999 52.037 -0.045 0.000 0.768 320 A CB -0.180 18.702 19.000 -0.197 0.000 0.790 320 A HN 0.185 nan 8.150 nan 0.000 0.478 321 K N 0.087 120.459 120.400 -0.047 0.000 2.726 321 K HA 0.226 4.546 4.320 -0.000 0.000 0.209 321 K C 0.113 176.771 176.600 0.096 0.000 1.082 321 K CA -0.037 56.231 56.287 -0.032 0.000 1.081 321 K CB 0.200 32.641 32.500 -0.099 0.000 0.830 321 K HN 0.769 nan 8.250 nan 0.000 0.470 322 R N 0.000 120.628 120.500 0.213 0.000 2.786 322 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 322 R CA 0.000 56.166 56.100 0.111 0.000 0.921 322 R CB 0.000 30.328 30.300 0.048 0.000 0.687 322 R HN 0.000 nan 8.270 nan 0.000 0.535