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 3ljy_1_C DATA FIRST_RESID 23 DATA SEQUENCE DHVKGDGKLT SKKISVADYN EIKVDGVIDF NYEQSDDPST VEVTVDQNLH DATA SEQUENCE PYVNIEVKDR VLTIAFKGAK VDHFTKFIVK TNSKWLAAAK VSGNANFXVN DATA SEQUENCE SPLTGDETVI KANANSLVQL KETVTVGKLD LNVSGSANXV VNHLEADKIE DATA SEQUENCE CDIDGSGSIT IKKGNAKEGD YSIVSSGDIH AFGLAVPQLS CKVTGNGLAE DATA SEQUENCE VHATDNLKAN VVGKGNIRYK GPTAVQQRII GKGTVEEVK 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.155 176.300 -0.242 0.000 2.045 23 D CA 0.000 53.937 54.000 -0.105 0.000 0.868 23 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 24 H N 0.040 119.058 119.070 -0.086 0.000 2.492 24 H HA 0.724 5.281 4.556 0.001 0.000 0.345 24 H C -0.342 174.904 175.328 -0.136 0.000 1.136 24 H CA -0.750 55.230 56.048 -0.113 0.000 1.202 24 H CB 1.926 31.646 29.762 -0.070 0.000 1.524 24 H HN 0.237 nan 8.280 nan 0.000 0.506 25 V N -1.542 118.320 119.914 -0.087 0.000 2.914 25 V HA 0.851 4.971 4.120 0.001 0.000 0.314 25 V C -0.193 175.866 176.094 -0.058 0.000 1.084 25 V CA -1.120 61.112 62.300 -0.114 0.000 0.963 25 V CB 1.110 32.762 31.823 -0.284 0.000 1.025 25 V HN 0.830 nan 8.190 nan 0.000 0.432 26 K N 1.244 121.642 120.400 -0.004 0.000 2.259 26 K HA 0.869 5.189 4.320 0.001 0.000 0.252 26 K C 0.300 176.933 176.600 0.055 0.000 0.936 26 K CA -0.346 55.974 56.287 0.055 0.000 0.810 26 K CB 1.540 34.089 32.500 0.081 0.000 1.143 26 K HN 2.028 nan 8.250 nan 0.000 0.427 27 G N 1.304 110.151 108.800 0.078 0.000 2.380 27 G HA2 0.253 4.213 3.960 0.001 0.000 0.242 27 G HA3 0.253 4.213 3.960 0.001 0.000 0.242 27 G C 0.395 175.343 174.900 0.081 0.000 1.298 27 G CA 0.414 45.553 45.100 0.066 0.000 0.878 27 G HN 0.891 nan 8.290 nan 0.000 0.542 28 D N 0.297 120.734 120.400 0.061 0.000 2.349 28 D HA 0.120 4.760 4.640 0.001 0.000 0.224 28 D C 1.686 178.021 176.300 0.057 0.000 1.029 28 D CA 0.677 54.713 54.000 0.059 0.000 0.879 28 D CB -0.178 40.652 40.800 0.049 0.000 0.906 28 D HN 0.984 nan 8.370 nan 0.000 0.528 29 G N 0.171 109.006 108.800 0.058 0.000 2.199 29 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 29 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 29 G C 0.191 175.118 174.900 0.044 0.000 0.982 29 G CA 0.190 45.324 45.100 0.055 0.000 0.632 29 G HN 0.462 nan 8.290 nan 0.000 0.529 30 K N 1.021 121.446 120.400 0.041 0.000 2.299 30 K HA 0.567 4.888 4.320 0.001 0.000 0.268 30 K C 0.555 177.178 176.600 0.039 0.000 1.075 30 K CA -0.530 55.780 56.287 0.038 0.000 0.936 30 K CB 0.878 33.400 32.500 0.037 0.000 1.228 30 K HN 0.233 nan 8.250 nan 0.000 0.454 31 L N 3.422 124.668 121.223 0.038 0.000 2.410 31 L HA 0.143 4.484 4.340 0.001 0.000 0.273 31 L C 0.691 177.594 176.870 0.056 0.000 1.144 31 L CA 0.190 55.052 54.840 0.037 0.000 0.863 31 L CB 0.297 42.380 42.059 0.039 0.000 1.140 31 L HN 0.705 nan 8.230 nan 0.000 0.463 32 T N -0.676 113.935 114.554 0.094 0.000 2.906 32 T HA 0.539 4.890 4.350 0.001 0.000 0.295 32 T C -0.371 174.459 174.700 0.216 0.000 1.075 32 T CA -0.772 61.407 62.100 0.132 0.000 1.005 32 T CB 1.980 70.925 68.868 0.128 0.000 1.136 32 T HN 0.351 nan 8.240 nan 0.000 0.498 33 S N 0.917 116.679 115.700 0.103 0.000 2.472 33 S HA 0.650 5.120 4.470 0.001 0.000 0.303 33 S C -0.709 173.857 174.600 -0.057 0.000 1.099 33 S CA -0.900 57.340 58.200 0.066 0.000 1.077 33 S CB 0.820 64.036 63.200 0.026 0.000 1.031 33 S HN 0.635 nan 8.310 nan 0.000 0.487 34 K N 1.855 122.203 120.400 -0.085 0.000 2.464 34 K HA 0.484 4.804 4.320 0.001 0.000 0.253 34 K C -1.060 175.497 176.600 -0.072 0.000 0.933 34 K CA -0.783 55.392 56.287 -0.187 0.000 0.801 34 K CB 2.492 34.716 32.500 -0.460 0.000 1.271 34 K HN 0.416 nan 8.250 nan 0.000 0.430 35 K N 3.485 123.848 120.400 -0.063 0.000 2.371 35 K HA 0.591 4.912 4.320 0.001 0.000 0.251 35 K C -1.120 175.465 176.600 -0.025 0.000 0.934 35 K CA -0.708 55.561 56.287 -0.031 0.000 0.798 35 K CB 1.251 33.737 32.500 -0.023 0.000 1.204 35 K HN 0.672 nan 8.250 nan 0.000 0.427 36 I N -1.547 119.018 120.570 -0.008 0.000 3.095 36 I HA 0.508 4.678 4.170 0.001 0.000 0.310 36 I C -0.943 175.185 176.117 0.018 0.000 1.196 36 I CA -0.894 60.406 61.300 0.000 0.000 0.985 36 I CB 2.377 40.377 38.000 0.000 0.000 1.250 36 I HN 0.350 nan 8.210 nan 0.000 0.446 37 S N 2.186 117.899 115.700 0.022 0.000 2.554 37 S HA 0.724 5.194 4.470 0.001 0.000 0.278 37 S C -0.213 174.418 174.600 0.052 0.000 1.242 37 S CA -0.573 57.649 58.200 0.037 0.000 1.051 37 S CB 1.589 64.805 63.200 0.028 0.000 0.986 37 S HN 0.689 nan 8.310 nan 0.000 0.502 38 V N -0.370 119.593 119.914 0.081 0.000 3.040 38 V HA 0.976 5.097 4.120 0.001 0.000 0.312 38 V C 0.035 176.203 176.094 0.123 0.000 1.115 38 V CA -1.507 60.855 62.300 0.104 0.000 0.998 38 V CB 1.086 32.991 31.823 0.136 0.000 1.042 38 V HN 0.947 nan 8.190 nan 0.000 0.433 39 A N 1.202 124.094 122.820 0.120 0.000 2.466 39 A HA 0.388 4.708 4.320 0.001 0.000 0.238 39 A C 0.175 177.861 177.584 0.171 0.000 1.074 39 A CA 0.400 52.506 52.037 0.115 0.000 0.774 39 A CB -0.262 18.796 19.000 0.098 0.000 1.015 39 A HN 1.143 nan 8.150 nan 0.000 0.498 40 D N -0.438 120.025 120.400 0.105 0.000 2.423 40 D HA 0.409 5.049 4.640 0.001 0.000 0.238 40 D C -0.548 175.820 176.300 0.113 0.000 1.142 40 D CA 1.005 55.032 54.000 0.044 0.000 0.884 40 D CB 0.175 40.973 40.800 -0.004 0.000 1.199 40 D HN 0.446 nan 8.370 nan 0.000 0.438 41 Y N 0.260 120.609 120.300 0.083 0.000 2.562 41 Y HA 0.453 5.003 4.550 0.000 0.000 0.345 41 Y C -0.169 175.757 175.900 0.044 0.000 1.045 41 Y CA -1.163 56.970 58.100 0.055 0.000 1.028 41 Y CB 0.843 39.335 38.460 0.053 0.000 1.297 41 Y HN 0.278 nan 8.280 nan 0.000 0.463 42 N N -0.260 118.506 118.700 0.110 0.000 2.170 42 N HA 0.199 4.939 4.740 0.001 0.000 0.222 42 N C -0.823 174.629 175.510 -0.096 0.000 1.218 42 N CA -0.191 52.831 53.050 -0.046 0.000 0.889 42 N CB 0.971 39.417 38.487 -0.068 0.000 1.083 42 N HN 0.872 nan 8.380 nan 0.000 0.520 43 E N 0.266 120.490 120.200 0.040 0.000 2.331 43 E HA 0.528 4.879 4.350 0.001 0.000 0.275 43 E C -1.492 175.050 176.600 -0.095 0.000 0.895 43 E CA -0.716 55.631 56.400 -0.088 0.000 0.753 43 E CB 1.896 31.537 29.700 -0.098 0.000 1.216 43 E HN 0.081 nan 8.360 nan 0.000 0.434 44 I N 2.900 123.320 120.570 -0.250 0.000 2.545 44 I HA 0.407 4.578 4.170 0.001 0.000 0.292 44 I C -0.784 175.094 176.117 -0.397 0.000 1.040 44 I CA -0.950 60.141 61.300 -0.348 0.000 1.068 44 I CB 2.156 39.862 38.000 -0.489 0.000 1.251 44 I HN 0.344 nan 8.210 nan 0.000 0.424 45 K N 4.688 124.891 120.400 -0.329 0.000 2.450 45 K HA 0.630 4.950 4.320 0.001 0.000 0.257 45 K C -1.350 175.068 176.600 -0.304 0.000 0.953 45 K CA -0.521 55.584 56.287 -0.303 0.000 0.844 45 K CB 2.822 35.204 32.500 -0.196 0.000 1.103 45 K HN 0.308 nan 8.250 nan 0.000 0.429 46 V N 2.643 122.338 119.914 -0.364 0.000 2.588 46 V HA 0.486 4.606 4.120 0.001 0.000 0.304 46 V C -1.623 174.350 176.094 -0.201 0.000 1.042 46 V CA -0.376 61.753 62.300 -0.284 0.000 0.877 46 V CB 1.901 33.486 31.823 -0.396 0.000 0.996 46 V HN 0.833 nan 8.190 nan 0.000 0.425 47 D N 3.585 123.897 120.400 -0.147 0.000 2.552 47 D HA 0.826 5.466 4.640 0.001 0.000 0.239 47 D C 0.009 176.256 176.300 -0.088 0.000 1.139 47 D CA 1.074 55.014 54.000 -0.100 0.000 0.914 47 D CB 2.263 43.016 40.800 -0.079 0.000 1.461 47 D HN 1.344 nan 8.370 nan 0.000 0.462 48 G N -0.305 108.478 108.800 -0.028 0.000 2.760 48 G HA2 -0.124 3.837 3.960 0.001 0.000 0.246 48 G HA3 -0.124 3.837 3.960 0.001 0.000 0.246 48 G C -0.626 174.304 174.900 0.051 0.000 1.359 48 G CA -0.290 44.827 45.100 0.028 0.000 0.861 48 G HN 0.896 nan 8.290 nan 0.000 0.541 49 V N 1.126 121.148 119.914 0.179 0.000 2.153 49 V HA 0.447 4.568 4.120 0.001 0.000 0.250 49 V C 0.785 177.008 176.094 0.214 0.000 1.334 49 V CA 0.289 62.723 62.300 0.224 0.000 1.249 49 V CB -0.697 31.307 31.823 0.301 0.000 1.371 49 V HN 0.529 nan 8.190 nan 0.000 0.498 50 I N 1.883 122.479 120.570 0.043 0.000 2.498 50 I HA 0.443 4.613 4.170 0.001 0.000 0.290 50 I C -0.727 175.438 176.117 0.079 0.000 1.032 50 I CA -0.670 60.592 61.300 -0.063 0.000 1.073 50 I CB 2.447 40.251 38.000 -0.328 0.000 1.251 50 I HN 0.262 nan 8.210 nan 0.000 0.426 51 D N 5.888 126.357 120.400 0.115 0.000 2.365 51 D HA 0.232 4.873 4.640 0.001 0.000 0.237 51 D C -0.940 175.451 176.300 0.152 0.000 1.190 51 D CA 0.253 54.333 54.000 0.133 0.000 0.867 51 D CB 0.702 41.569 40.800 0.111 0.000 1.050 51 D HN 0.152 nan 8.370 nan 0.000 0.491 52 F N 3.322 123.300 119.950 0.045 0.000 2.347 52 F HA 0.312 4.839 4.527 0.001 0.000 0.366 52 F C -0.316 175.501 175.800 0.028 0.000 1.107 52 F CA -0.861 57.183 58.000 0.074 0.000 1.058 52 F CB 0.555 39.655 39.000 0.167 0.000 1.236 52 F HN 0.057 nan 8.300 nan 0.000 0.456 53 N N 5.961 124.738 118.700 0.127 0.000 2.425 53 N HA 0.130 4.870 4.740 0.001 0.000 0.268 53 N C -1.631 173.982 175.510 0.171 0.000 0.991 53 N CA -0.244 52.862 53.050 0.093 0.000 0.931 53 N CB 1.742 40.235 38.487 0.010 0.000 1.130 53 N HN 0.623 nan 8.380 nan 0.000 0.493 54 Y N 1.017 121.349 120.300 0.053 0.000 2.409 54 Y HA 0.359 4.909 4.550 0.001 0.000 0.343 54 Y C -0.712 175.220 175.900 0.054 0.000 0.973 54 Y CA -0.623 57.559 58.100 0.137 0.000 1.064 54 Y CB 1.442 40.047 38.460 0.240 0.000 1.207 54 Y HN 0.398 nan 8.280 nan 0.000 0.452 55 E N 4.011 123.722 120.200 -0.815 0.000 2.293 55 E HA 0.175 4.526 4.350 0.001 0.000 0.270 55 E C -1.639 174.452 176.600 -0.849 0.000 0.879 55 E CA -1.130 54.898 56.400 -0.620 0.000 0.756 55 E CB 2.171 31.706 29.700 -0.275 0.000 1.208 55 E HN 0.633 nan 8.360 nan 0.000 0.428 56 Q N 2.399 121.974 119.800 -0.374 0.000 2.314 56 Q HA 0.307 4.647 4.340 0.001 0.000 0.257 56 Q C -1.124 174.833 176.000 -0.072 0.000 0.975 56 Q CA -0.100 55.637 55.803 -0.110 0.000 0.933 56 Q CB 0.695 29.530 28.738 0.161 0.000 1.195 56 Q HN 0.556 nan 8.270 nan 0.000 0.426 57 S N 1.918 117.579 115.700 -0.065 0.000 2.570 57 S HA 0.240 4.711 4.470 0.001 0.000 0.270 57 S C -0.508 174.080 174.600 -0.020 0.000 1.149 57 S CA -0.818 57.358 58.200 -0.039 0.000 0.837 57 S CB 1.388 64.553 63.200 -0.058 0.000 1.124 57 S HN 0.606 nan 8.310 nan 0.000 0.465 58 D N 1.006 121.398 120.400 -0.013 0.000 2.363 58 D HA 0.164 4.804 4.640 0.001 0.000 0.220 58 D C -0.337 175.956 176.300 -0.011 0.000 0.994 58 D CA 0.546 54.541 54.000 -0.008 0.000 0.890 58 D CB -0.098 40.698 40.800 -0.006 0.000 0.906 58 D HN 0.502 nan 8.370 nan 0.000 0.530 59 D N 1.205 121.594 120.400 -0.017 0.000 2.449 59 D HA 0.039 4.679 4.640 0.001 0.000 0.236 59 D C -2.197 174.098 176.300 -0.009 0.000 1.149 59 D CA -1.024 52.968 54.000 -0.013 0.000 0.878 59 D CB 0.208 40.997 40.800 -0.018 0.000 1.198 59 D HN 0.026 nan 8.370 nan 0.000 0.446 60 P HA -0.027 nan 4.420 nan 0.000 0.262 60 P C -0.389 176.922 177.300 0.017 0.000 1.182 60 P CA 0.240 63.345 63.100 0.009 0.000 0.761 60 P CB 0.403 32.110 31.700 0.012 0.000 0.795 61 S N 1.896 117.614 115.700 0.030 0.000 2.525 61 S HA 0.289 4.759 4.470 0.001 0.000 0.285 61 S C 0.584 175.240 174.600 0.095 0.000 1.283 61 S CA 0.051 58.293 58.200 0.071 0.000 1.072 61 S CB -0.419 62.845 63.200 0.108 0.000 0.867 61 S HN 0.609 nan 8.310 nan 0.000 0.492 62 T N -0.327 114.285 114.554 0.096 0.000 2.916 62 T HA 0.735 5.085 4.350 0.001 0.000 0.292 62 T C -0.756 173.997 174.700 0.089 0.000 1.064 62 T CA -0.833 61.312 62.100 0.075 0.000 1.011 62 T CB 1.253 70.141 68.868 0.034 0.000 1.152 62 T HN 0.238 nan 8.240 nan 0.000 0.510 63 V N 1.451 121.396 119.914 0.051 0.000 2.483 63 V HA 0.547 4.667 4.120 0.001 0.000 0.297 63 V C -0.277 175.814 176.094 -0.005 0.000 1.027 63 V CA -0.736 61.572 62.300 0.013 0.000 0.855 63 V CB 1.366 33.187 31.823 -0.003 0.000 0.995 63 V HN 1.056 nan 8.190 nan 0.000 0.424 64 E N 3.961 124.148 120.200 -0.021 0.000 2.151 64 E HA 0.663 5.013 4.350 0.001 0.000 0.275 64 E C -1.675 174.921 176.600 -0.006 0.000 0.936 64 E CA -0.478 55.915 56.400 -0.012 0.000 0.777 64 E CB 2.019 31.711 29.700 -0.012 0.000 1.108 64 E HN 0.469 nan 8.360 nan 0.000 0.401 65 V N 3.956 123.891 119.914 0.035 0.000 2.448 65 V HA 0.330 4.450 4.120 0.001 0.000 0.295 65 V C -0.365 175.784 176.094 0.092 0.000 1.025 65 V CA -0.679 61.654 62.300 0.055 0.000 0.859 65 V CB 1.914 33.762 31.823 0.042 0.000 0.988 65 V HN 0.746 nan 8.190 nan 0.000 0.431 66 T N 4.665 119.236 114.554 0.027 0.000 2.772 66 T HA 0.680 5.031 4.350 0.001 0.000 0.288 66 T C -0.544 174.092 174.700 -0.107 0.000 0.994 66 T CA -0.274 61.838 62.100 0.019 0.000 0.951 66 T CB 1.410 70.302 68.868 0.040 0.000 0.933 66 T HN 0.489 nan 8.240 nan 0.000 0.447 67 V N 2.442 122.212 119.914 -0.240 0.000 3.226 67 V HA 0.383 4.503 4.120 0.001 0.000 0.304 67 V C -1.303 174.647 176.094 -0.240 0.000 1.336 67 V CA -1.198 60.892 62.300 -0.349 0.000 1.066 67 V CB 2.456 33.830 31.823 -0.747 0.000 1.087 67 V HN 0.837 nan 8.190 nan 0.000 0.451 68 D N 2.156 122.478 120.400 -0.130 0.000 2.533 68 D HA 0.058 4.699 4.640 0.001 0.000 0.236 68 D C 1.082 177.331 176.300 -0.085 0.000 1.137 68 D CA 1.006 54.976 54.000 -0.050 0.000 0.867 68 D CB 0.712 41.518 40.800 0.011 0.000 1.170 68 D HN 0.643 nan 8.370 nan 0.000 0.474 69 Q N 3.488 123.295 119.800 0.011 0.000 2.135 69 Q HA -0.306 4.034 4.340 0.001 0.000 0.204 69 Q C 1.215 177.276 176.000 0.101 0.000 0.981 69 Q CA 1.457 57.325 55.803 0.110 0.000 0.856 69 Q CB -0.110 28.691 28.738 0.105 0.000 0.902 69 Q HN 0.591 nan 8.270 nan 0.000 0.425 70 N N 0.783 119.520 118.700 0.061 0.000 2.520 70 N HA -0.137 4.603 4.740 0.001 0.000 0.185 70 N C 1.486 177.060 175.510 0.107 0.000 1.068 70 N CA 0.901 53.996 53.050 0.075 0.000 0.911 70 N CB -0.307 38.226 38.487 0.076 0.000 0.961 70 N HN 0.430 nan 8.380 nan 0.000 0.446 71 L N -0.597 120.661 121.223 0.059 0.000 2.585 71 L HA 0.140 4.480 4.340 0.001 0.000 0.226 71 L C 2.018 178.943 176.870 0.093 0.000 1.113 71 L CA -0.045 54.876 54.840 0.135 0.000 0.876 71 L CB -0.426 41.646 42.059 0.022 0.000 1.072 71 L HN 0.104 nan 8.230 nan 0.000 0.468 72 H N 1.492 120.573 119.070 0.017 0.000 2.353 72 H HA -0.098 4.458 4.556 0.001 0.000 0.298 72 H C -0.396 174.891 175.328 -0.070 0.000 1.103 72 H CA 1.798 57.822 56.048 -0.040 0.000 1.293 72 H CB -1.209 28.515 29.762 -0.062 0.000 1.372 72 H HN 0.285 nan 8.280 nan 0.000 0.501 73 P HA -0.142 nan 4.420 nan 0.000 0.223 73 P C 0.544 177.663 177.300 -0.302 0.000 1.144 73 P CA 1.313 64.271 63.100 -0.237 0.000 0.783 73 P CB -0.399 31.048 31.700 -0.422 0.000 0.771 74 Y N -1.298 119.057 120.300 0.092 0.000 2.457 74 Y HA 0.138 4.688 4.550 0.001 0.000 0.263 74 Y C 1.233 177.278 175.900 0.241 0.000 1.164 74 Y CA -0.449 57.734 58.100 0.138 0.000 1.274 74 Y CB -0.296 38.219 38.460 0.091 0.000 1.097 74 Y HN -0.321 nan 8.280 nan 0.000 0.523 75 V N 2.037 122.101 119.914 0.251 0.000 2.455 75 V HA 0.027 4.147 4.120 0.001 0.000 0.273 75 V C -0.247 175.907 176.094 0.099 0.000 1.045 75 V CA -0.369 62.008 62.300 0.129 0.000 0.976 75 V CB 0.581 32.397 31.823 -0.012 0.000 0.993 75 V HN 0.265 nan 8.190 nan 0.000 0.475 76 N N 5.287 124.041 118.700 0.091 0.000 2.501 76 N HA 0.469 5.209 4.740 0.001 0.000 0.245 76 N C -0.873 174.658 175.510 0.034 0.000 0.974 76 N CA -0.361 52.727 53.050 0.062 0.000 0.941 76 N CB 0.753 39.282 38.487 0.069 0.000 1.122 76 N HN 0.592 nan 8.380 nan 0.000 0.507 77 I N 1.985 122.570 120.570 0.025 0.000 2.321 77 I HA 0.318 4.488 4.170 0.001 0.000 0.291 77 I C 0.102 176.221 176.117 0.003 0.000 0.998 77 I CA -0.408 60.897 61.300 0.008 0.000 1.227 77 I CB 1.221 39.226 38.000 0.009 0.000 1.368 77 I HN 0.368 nan 8.210 nan 0.000 0.466 78 E N 4.866 125.060 120.200 -0.011 0.000 2.272 78 E HA 0.540 4.891 4.350 0.001 0.000 0.269 78 E C -1.441 175.146 176.600 -0.022 0.000 0.877 78 E CA -0.727 55.669 56.400 -0.008 0.000 0.755 78 E CB 3.025 32.721 29.700 -0.008 0.000 1.192 78 E HN 0.252 nan 8.360 nan 0.000 0.422 79 V N 2.589 122.505 119.914 0.004 0.000 2.357 79 V HA 0.391 4.511 4.120 0.001 0.000 0.284 79 V C -0.359 175.751 176.094 0.027 0.000 1.018 79 V CA -0.587 61.725 62.300 0.020 0.000 0.841 79 V CB 1.406 33.278 31.823 0.083 0.000 0.991 79 V HN 0.324 nan 8.190 nan 0.000 0.437 80 K N 3.062 123.472 120.400 0.017 0.000 2.507 80 K HA 0.378 4.698 4.320 0.001 0.000 0.251 80 K C -0.532 176.078 176.600 0.016 0.000 0.943 80 K CA -0.553 55.743 56.287 0.015 0.000 0.794 80 K CB 1.303 33.805 32.500 0.003 0.000 1.188 80 K HN 0.898 nan 8.250 nan 0.000 0.428 81 D N 3.443 123.857 120.400 0.022 0.000 2.704 81 D HA -0.205 4.436 4.640 0.001 0.000 0.232 81 D C 0.242 176.561 176.300 0.032 0.000 1.183 81 D CA 1.495 55.508 54.000 0.022 0.000 0.647 81 D CB -0.661 40.145 40.800 0.010 0.000 1.013 81 D HN 0.848 nan 8.370 nan 0.000 0.415 82 R N -3.872 116.662 120.500 0.057 0.000 3.994 82 R HA -0.222 4.118 4.340 0.001 0.000 0.403 82 R C -0.190 176.174 176.300 0.108 0.000 1.126 82 R CA 1.003 57.159 56.100 0.092 0.000 1.143 82 R CB -1.986 28.356 30.300 0.069 0.000 1.695 82 R HN 0.257 nan 8.270 nan 0.000 0.555 83 V N 2.080 122.024 119.914 0.050 0.000 2.398 83 V HA 0.329 4.449 4.120 0.001 0.000 0.286 83 V C 0.199 176.261 176.094 -0.054 0.000 1.026 83 V CA -0.793 61.504 62.300 -0.005 0.000 0.868 83 V CB 1.597 33.394 31.823 -0.044 0.000 0.982 83 V HN 0.111 nan 8.190 nan 0.000 0.443 84 L N 6.079 127.198 121.223 -0.173 0.000 2.290 84 L HA 0.714 5.055 4.340 0.001 0.000 0.284 84 L C 0.378 177.142 176.870 -0.176 0.000 1.078 84 L CA 0.680 55.348 54.840 -0.286 0.000 0.815 84 L CB 1.384 42.993 42.059 -0.749 0.000 1.162 84 L HN 0.900 nan 8.230 nan 0.000 0.435 85 T N 3.529 118.017 114.554 -0.109 0.000 2.861 85 T HA 0.709 5.060 4.350 0.001 0.000 0.287 85 T C -0.460 174.215 174.700 -0.041 0.000 1.003 85 T CA -0.557 61.498 62.100 -0.076 0.000 0.977 85 T CB 0.926 69.751 68.868 -0.072 0.000 0.996 85 T HN 0.459 nan 8.240 nan 0.000 0.448 86 I N 2.613 123.169 120.570 -0.023 0.000 2.410 86 I HA 0.739 4.910 4.170 0.001 0.000 0.286 86 I C 0.083 176.142 176.117 -0.097 0.000 1.009 86 I CA -0.831 60.450 61.300 -0.031 0.000 1.111 86 I CB 1.426 39.416 38.000 -0.017 0.000 1.262 86 I HN 1.074 nan 8.210 nan 0.000 0.443 87 A N 5.102 127.885 122.820 -0.062 0.000 2.588 87 A HA 0.809 5.129 4.320 0.001 0.000 0.290 87 A C -1.535 176.050 177.584 0.003 0.000 1.136 87 A CA -0.483 51.502 52.037 -0.086 0.000 0.681 87 A CB 1.041 20.023 19.000 -0.029 0.000 1.282 87 A HN 0.375 nan 8.150 nan 0.000 0.421 88 F N 0.950 120.964 119.950 0.108 0.000 2.375 88 F HA 0.672 5.199 4.527 0.001 0.000 0.333 88 F C 0.732 176.575 175.800 0.071 0.000 1.104 88 F CA 0.296 58.355 58.000 0.099 0.000 1.149 88 F CB 1.342 40.378 39.000 0.061 0.000 1.190 88 F HN 0.538 nan 8.300 nan 0.000 0.533 89 K N -0.270 120.328 120.400 0.330 0.000 2.551 89 K HA 0.490 4.811 4.320 0.001 0.000 0.269 89 K C 0.031 176.764 176.600 0.222 0.000 0.949 89 K CA -0.164 56.241 56.287 0.197 0.000 0.849 89 K CB 2.105 34.693 32.500 0.146 0.000 1.411 89 K HN 0.686 nan 8.250 nan 0.000 0.432 90 G N 0.469 109.351 108.800 0.136 0.000 2.143 90 G HA2 -0.054 3.906 3.960 0.001 0.000 0.248 90 G HA3 -0.054 3.906 3.960 0.001 0.000 0.248 90 G C -0.371 174.591 174.900 0.103 0.000 0.991 90 G CA 0.293 45.484 45.100 0.152 0.000 0.689 90 G HN 1.034 nan 8.290 nan 0.000 0.522 91 A N -1.981 120.785 122.820 -0.089 0.000 2.594 91 A HA 0.717 5.038 4.320 0.001 0.000 0.301 91 A C -0.504 176.874 177.584 -0.343 0.000 1.022 91 A CA 0.572 52.410 52.037 -0.332 0.000 0.738 91 A CB 0.606 19.098 19.000 -0.847 0.000 1.263 91 A HN 1.583 nan 8.150 nan 0.000 0.409 92 K N 1.425 121.599 120.400 -0.378 0.000 2.312 92 K HA 0.529 4.850 4.320 0.001 0.000 0.287 92 K C -0.576 175.854 176.600 -0.283 0.000 1.062 92 K CA -0.073 56.017 56.287 -0.328 0.000 0.934 92 K CB 0.536 32.734 32.500 -0.503 0.000 1.027 92 K HN 1.127 nan 8.250 nan 0.000 0.478 93 V N 5.619 125.364 119.914 -0.282 0.000 2.353 93 V HA 0.148 4.268 4.120 0.001 0.000 0.264 93 V C 0.784 176.858 176.094 -0.034 0.000 1.049 93 V CA -0.290 61.814 62.300 -0.326 0.000 0.896 93 V CB 1.039 32.368 31.823 -0.824 0.000 1.025 93 V HN 0.913 nan 8.190 nan 0.000 0.475 94 D N 1.993 122.424 120.400 0.051 0.000 2.194 94 D HA 0.012 4.652 4.640 0.001 0.000 0.204 94 D C 0.567 176.974 176.300 0.180 0.000 0.964 94 D CA 1.351 55.426 54.000 0.125 0.000 0.846 94 D CB 0.221 41.076 40.800 0.090 0.000 0.962 94 D HN 0.746 nan 8.370 nan 0.000 0.490 95 H N -1.393 117.712 119.070 0.058 0.000 3.085 95 H HA 0.376 4.933 4.556 0.001 0.000 0.356 95 H C -1.630 173.787 175.328 0.149 0.000 1.178 95 H CA -1.006 55.060 56.048 0.030 0.000 1.214 95 H CB 0.661 30.407 29.762 -0.027 0.000 1.881 95 H HN -0.143 nan 8.280 nan 0.000 0.538 96 F N 0.386 120.006 119.950 -0.549 0.000 2.643 96 F HA 0.534 5.061 4.527 0.001 0.000 0.314 96 F C 0.289 175.801 175.800 -0.479 0.000 1.096 96 F CA -0.709 57.055 58.000 -0.394 0.000 0.953 96 F CB 1.081 40.043 39.000 -0.064 0.000 1.345 96 F HN 0.390 nan 8.300 nan 0.000 0.468 97 T N -0.661 113.834 114.554 -0.099 0.000 2.770 97 T HA 0.102 4.453 4.350 0.001 0.000 0.258 97 T C 0.062 174.800 174.700 0.063 0.000 1.039 97 T CA 1.291 63.355 62.100 -0.060 0.000 1.143 97 T CB -0.186 68.701 68.868 0.032 0.000 0.866 97 T HN 0.551 nan 8.240 nan 0.000 0.428 98 K N -0.474 120.093 120.400 0.278 0.000 2.568 98 K HA 0.508 4.828 4.320 0.001 0.000 0.273 98 K C -2.474 174.372 176.600 0.410 0.000 0.951 98 K CA -0.718 55.774 56.287 0.341 0.000 0.854 98 K CB 1.732 34.335 32.500 0.171 0.000 1.424 98 K HN -0.019 nan 8.250 nan 0.000 0.427 99 F N 4.557 124.637 119.950 0.217 0.000 2.610 99 F HA 0.558 5.085 4.527 0.001 0.000 0.355 99 F C -1.551 174.242 175.800 -0.013 0.000 1.140 99 F CA -1.076 56.909 58.000 -0.026 0.000 1.037 99 F CB 0.610 39.457 39.000 -0.255 0.000 1.287 99 F HN 0.342 nan 8.300 nan 0.000 0.457 100 I N 6.398 127.158 120.570 0.317 0.000 2.389 100 I HA 0.435 4.605 4.170 0.001 0.000 0.288 100 I C -0.807 175.369 176.117 0.098 0.000 0.999 100 I CA -0.944 60.452 61.300 0.160 0.000 1.129 100 I CB 1.827 39.882 38.000 0.092 0.000 1.288 100 I HN 0.136 nan 8.210 nan 0.000 0.444 101 V N 6.471 126.359 119.914 -0.043 0.000 2.547 101 V HA 0.459 4.580 4.120 0.001 0.000 0.299 101 V C -0.083 175.862 176.094 -0.249 0.000 1.040 101 V CA -0.685 61.470 62.300 -0.242 0.000 0.913 101 V CB 1.928 33.328 31.823 -0.704 0.000 0.992 101 V HN 0.621 nan 8.190 nan 0.000 0.449 102 K N 2.400 122.691 120.400 -0.182 0.000 2.578 102 K HA 0.663 4.984 4.320 0.001 0.000 0.250 102 K C -1.114 175.439 176.600 -0.078 0.000 0.955 102 K CA -0.183 56.039 56.287 -0.108 0.000 0.825 102 K CB 1.965 34.434 32.500 -0.051 0.000 1.151 102 K HN 0.828 nan 8.250 nan 0.000 0.432 103 T N 1.920 116.460 114.554 -0.022 0.000 2.821 103 T HA 0.460 4.810 4.350 0.001 0.000 0.306 103 T C -2.062 172.707 174.700 0.115 0.000 1.313 103 T CA -0.764 61.393 62.100 0.094 0.000 1.012 103 T CB 1.132 70.107 68.868 0.178 0.000 1.298 103 T HN 0.854 nan 8.240 nan 0.000 0.502 104 N N 0.542 119.332 118.700 0.149 0.000 2.494 104 N HA 0.697 5.437 4.740 0.001 0.000 0.270 104 N C -1.380 174.109 175.510 -0.036 0.000 1.285 104 N CA -0.563 52.444 53.050 -0.073 0.000 0.812 104 N CB 1.966 40.374 38.487 -0.131 0.000 1.557 104 N HN 0.866 nan 8.380 nan 0.000 0.487 105 S N -0.549 115.069 115.700 -0.137 0.000 2.656 105 S HA 0.418 4.889 4.470 0.001 0.000 0.273 105 S C 0.204 174.787 174.600 -0.027 0.000 1.168 105 S CA -0.794 57.270 58.200 -0.226 0.000 0.817 105 S CB 2.085 64.845 63.200 -0.733 0.000 1.146 105 S HN 0.541 nan 8.310 nan 0.000 0.475 106 K N -0.247 120.153 120.400 -0.001 0.000 2.217 106 K HA 0.117 4.437 4.320 0.001 0.000 0.202 106 K C 0.101 176.869 176.600 0.280 0.000 1.051 106 K CA 0.745 57.091 56.287 0.099 0.000 0.952 106 K CB 0.211 32.755 32.500 0.073 0.000 0.736 106 K HN 0.672 nan 8.250 nan 0.000 0.453 107 W N 0.094 121.415 121.300 0.034 0.000 3.479 107 W HA 0.301 4.961 4.660 -0.000 0.000 0.304 107 W C -2.288 174.280 176.519 0.080 0.000 1.243 107 W CA -1.024 56.363 57.345 0.069 0.000 1.202 107 W CB 1.190 30.666 29.460 0.027 0.000 1.346 107 W HN -0.272 nan 8.180 nan 0.000 0.539 108 L N 5.311 126.161 121.223 -0.622 0.000 2.324 108 L HA 0.498 4.839 4.340 0.001 0.000 0.274 108 L C 0.651 176.672 176.870 -1.414 0.000 1.012 108 L CA 0.288 54.631 54.840 -0.828 0.000 0.859 108 L CB 1.019 42.743 42.059 -0.559 0.000 1.224 108 L HN 0.612 nan 8.230 nan 0.000 0.429 109 A N 4.052 126.207 122.820 -1.109 0.000 1.975 109 A HA 0.732 5.052 4.320 0.001 0.000 0.215 109 A C 0.837 178.170 177.584 -0.419 0.000 1.170 109 A CA 0.897 52.469 52.037 -0.775 0.000 0.656 109 A CB -0.051 18.708 19.000 -0.402 0.000 0.821 109 A HN 0.831 nan 8.150 nan 0.000 0.449 110 A N -1.614 120.984 122.820 -0.370 0.000 2.574 110 A HA 0.714 5.035 4.320 0.001 0.000 0.297 110 A C -0.710 176.676 177.584 -0.331 0.000 1.062 110 A CA 0.130 51.999 52.037 -0.280 0.000 0.686 110 A CB 0.792 19.671 19.000 -0.202 0.000 1.285 110 A HN 1.494 nan 8.150 nan 0.000 0.403 111 A N 1.531 124.136 122.820 -0.358 0.000 2.374 111 A HA 0.770 5.090 4.320 0.001 0.000 0.305 111 A C -0.657 176.665 177.584 -0.436 0.000 1.053 111 A CA -0.545 51.176 52.037 -0.527 0.000 0.726 111 A CB 1.314 19.814 19.000 -0.833 0.000 1.229 111 A HN 0.735 nan 8.150 nan 0.000 0.431 112 K N 2.257 122.401 120.400 -0.427 0.000 2.274 112 K HA 0.641 4.962 4.320 0.001 0.000 0.262 112 K C -1.674 174.700 176.600 -0.377 0.000 0.961 112 K CA -0.344 55.748 56.287 -0.325 0.000 0.833 112 K CB 1.545 33.906 32.500 -0.232 0.000 1.102 112 K HN 0.470 nan 8.250 nan 0.000 0.436 113 V N 2.518 122.245 119.914 -0.312 0.000 2.483 113 V HA 0.384 4.504 4.120 0.001 0.000 0.297 113 V C -0.372 175.623 176.094 -0.164 0.000 1.027 113 V CA -0.617 61.510 62.300 -0.287 0.000 0.855 113 V CB 1.429 33.079 31.823 -0.288 0.000 0.995 113 V HN 0.852 nan 8.190 nan 0.000 0.424 114 S N 2.768 118.387 115.700 -0.134 0.000 2.851 114 S HA 0.932 5.403 4.470 0.001 0.000 0.313 114 S C 0.442 175.011 174.600 -0.053 0.000 1.163 114 S CA 0.648 58.799 58.200 -0.083 0.000 0.850 114 S CB 1.502 64.653 63.200 -0.082 0.000 1.245 114 S HN 2.059 nan 8.310 nan 0.000 0.558 115 G N 2.096 110.879 108.800 -0.029 0.000 2.574 115 G HA2 -0.248 3.712 3.960 0.001 0.000 0.286 115 G HA3 -0.248 3.712 3.960 0.001 0.000 0.286 115 G C -0.151 174.754 174.900 0.008 0.000 1.212 115 G CA 0.395 45.494 45.100 -0.002 0.000 0.979 115 G HN 0.779 nan 8.290 nan 0.000 0.557 116 N N 1.989 120.705 118.700 0.028 0.000 2.453 116 N HA 0.450 5.190 4.740 0.001 0.000 0.270 116 N C 0.606 176.141 175.510 0.042 0.000 1.195 116 N CA 0.339 53.411 53.050 0.036 0.000 0.902 116 N CB 0.735 39.252 38.487 0.050 0.000 1.186 116 N HN 0.883 nan 8.380 nan 0.000 0.510 117 A N 1.265 124.099 122.820 0.023 0.000 2.407 117 A HA 0.147 4.468 4.320 0.001 0.000 0.248 117 A C 0.370 177.997 177.584 0.072 0.000 1.082 117 A CA -0.043 52.016 52.037 0.037 0.000 0.785 117 A CB 0.299 19.294 19.000 -0.009 0.000 1.020 117 A HN 0.268 nan 8.150 nan 0.000 0.489 118 N N 1.201 119.968 118.700 0.112 0.000 2.564 118 N HA 0.428 5.168 4.740 0.001 0.000 0.248 118 N C -1.278 174.346 175.510 0.190 0.000 0.986 118 N CA -0.392 52.732 53.050 0.123 0.000 0.921 118 N CB 0.214 38.759 38.487 0.096 0.000 1.136 118 N HN 0.478 nan 8.380 nan 0.000 0.509 122 N N 1.414 120.105 118.700 -0.014 0.000 2.236 122 N HA 0.098 4.838 4.740 0.001 0.000 0.196 122 N C 0.648 176.154 175.510 -0.006 0.000 1.114 122 N CA 0.524 53.566 53.050 -0.013 0.000 0.859 122 N CB 1.223 39.696 38.487 -0.023 0.000 0.982 122 N HN 0.833 nan 8.380 nan 0.000 0.493 123 S N 0.154 115.855 115.700 0.001 0.000 2.704 123 S HA 0.679 5.149 4.470 0.001 0.000 0.305 123 S C -2.928 171.698 174.600 0.044 0.000 1.107 123 S CA -1.457 56.747 58.200 0.008 0.000 0.993 123 S CB 2.213 65.399 63.200 -0.023 0.000 1.110 123 S HN -0.222 nan 8.310 nan 0.000 0.534 124 P HA 0.281 nan 4.420 nan 0.000 0.268 124 P C -1.151 176.207 177.300 0.097 0.000 1.208 124 P CA -0.311 62.824 63.100 0.057 0.000 0.777 124 P CB 0.209 31.931 31.700 0.037 0.000 0.875 125 L N 2.704 124.001 121.223 0.124 0.000 2.349 125 L HA 0.500 4.841 4.340 0.001 0.000 0.278 125 L C -0.712 176.277 176.870 0.198 0.000 0.996 125 L CA 0.202 55.174 54.840 0.220 0.000 0.825 125 L CB 1.330 43.542 42.059 0.256 0.000 1.243 125 L HN 0.293 nan 8.230 nan 0.000 0.412 126 T N 3.093 117.759 114.554 0.186 0.000 2.887 126 T HA 0.985 5.336 4.350 0.001 0.000 0.288 126 T C -0.145 174.388 174.700 -0.278 0.000 1.021 126 T CA -0.265 61.841 62.100 0.010 0.000 1.000 126 T CB 1.808 70.641 68.868 -0.058 0.000 1.034 126 T HN 1.001 nan 8.240 nan 0.000 0.467 127 G N 0.481 108.989 108.800 -0.487 0.000 2.343 127 G HA2 0.224 4.185 3.960 0.001 0.000 0.289 127 G HA3 0.224 4.185 3.960 0.001 0.000 0.289 127 G C -0.041 174.570 174.900 -0.481 0.000 1.295 127 G CA 0.208 44.590 45.100 -1.197 0.000 0.869 127 G HN 0.489 nan 8.290 nan 0.000 0.522 128 D N -1.042 119.149 120.400 -0.348 0.000 2.110 128 D HA 0.159 4.799 4.640 0.001 0.000 0.202 128 D C 0.697 177.112 176.300 0.190 0.000 0.975 128 D CA 1.979 55.975 54.000 -0.006 0.000 0.839 128 D CB 0.101 40.909 40.800 0.013 0.000 0.996 128 D HN 0.639 nan 8.370 nan 0.000 0.464 129 E N -1.347 119.113 120.200 0.434 0.000 2.321 129 E HA 0.396 4.746 4.350 0.001 0.000 0.278 129 E C -1.833 174.943 176.600 0.294 0.000 0.902 129 E CA -0.587 55.994 56.400 0.301 0.000 0.758 129 E CB 2.345 32.151 29.700 0.176 0.000 1.213 129 E HN 0.170 nan 8.360 nan 0.000 0.426 130 T N 2.556 117.194 114.554 0.140 0.000 2.848 130 T HA 0.413 4.763 4.350 0.001 0.000 0.285 130 T C -1.029 173.649 174.700 -0.037 0.000 0.995 130 T CA -0.540 61.532 62.100 -0.046 0.000 0.970 130 T CB 1.383 70.209 68.868 -0.070 0.000 0.976 130 T HN 0.233 nan 8.240 nan 0.000 0.441 131 V N 4.974 124.833 119.914 -0.092 0.000 2.378 131 V HA 0.532 4.652 4.120 0.001 0.000 0.288 131 V C -0.321 175.702 176.094 -0.119 0.000 1.016 131 V CA -0.750 61.503 62.300 -0.079 0.000 0.840 131 V CB 1.059 32.838 31.823 -0.074 0.000 0.994 131 V HN 0.788 nan 8.190 nan 0.000 0.431 132 I N 4.746 125.259 120.570 -0.095 0.000 2.433 132 I HA 0.537 4.707 4.170 0.001 0.000 0.292 132 I C -0.219 175.833 176.117 -0.109 0.000 1.001 132 I CA -0.684 60.540 61.300 -0.126 0.000 1.119 132 I CB 1.979 39.930 38.000 -0.081 0.000 1.289 132 I HN 0.463 nan 8.210 nan 0.000 0.438 133 K N 5.135 125.448 120.400 -0.145 0.000 2.413 133 K HA 0.781 5.101 4.320 0.001 0.000 0.257 133 K C -1.029 175.493 176.600 -0.130 0.000 0.946 133 K CA -0.533 55.684 56.287 -0.117 0.000 0.823 133 K CB 2.463 34.896 32.500 -0.112 0.000 1.109 133 K HN 0.704 nan 8.250 nan 0.000 0.427 134 A N 3.109 125.874 122.820 -0.092 0.000 2.343 134 A HA 0.582 4.903 4.320 0.001 0.000 0.316 134 A C -0.795 176.753 177.584 -0.061 0.000 1.104 134 A CA -0.673 51.315 52.037 -0.081 0.000 0.768 134 A CB 0.668 19.637 19.000 -0.052 0.000 1.213 134 A HN 0.880 nan 8.150 nan 0.000 0.456 135 N N 1.259 119.923 118.700 -0.059 0.000 3.439 135 N HA 0.818 5.559 4.740 0.001 0.000 0.343 135 N C 0.566 176.057 175.510 -0.032 0.000 1.597 135 N CA 0.392 53.417 53.050 -0.043 0.000 0.733 135 N CB 0.327 38.787 38.487 -0.045 0.000 1.973 135 N HN 2.007 nan 8.380 nan 0.000 0.646 136 A N -0.103 122.702 122.820 -0.024 0.000 5.295 136 A HA -0.285 4.036 4.320 0.001 0.000 0.313 136 A C -0.208 177.371 177.584 -0.008 0.000 1.912 136 A CA 1.401 53.429 52.037 -0.014 0.000 0.714 136 A CB -2.106 16.886 19.000 -0.015 0.000 1.319 136 A HN 0.884 nan 8.150 nan 0.000 0.375 137 N N 0.633 119.332 118.700 -0.001 0.000 2.541 137 N HA 0.327 5.068 4.740 0.001 0.000 0.297 137 N C -0.171 175.345 175.510 0.009 0.000 1.503 137 N CA 0.626 53.679 53.050 0.005 0.000 0.919 137 N CB 0.735 39.229 38.487 0.011 0.000 1.305 137 N HN 0.968 nan 8.380 nan 0.000 0.501 138 S N 0.408 116.108 115.700 0.001 0.000 2.617 138 S HA 0.526 4.996 4.470 0.001 0.000 0.269 138 S C -0.105 174.508 174.600 0.021 0.000 1.292 138 S CA -0.608 57.597 58.200 0.008 0.000 1.010 138 S CB 1.670 64.860 63.200 -0.016 0.000 0.944 138 S HN 0.230 nan 8.310 nan 0.000 0.536 139 L N 1.860 123.108 121.223 0.042 0.000 2.385 139 L HA 0.723 5.064 4.340 0.001 0.000 0.273 139 L C -1.254 175.668 176.870 0.087 0.000 0.990 139 L CA -0.691 54.180 54.840 0.052 0.000 0.821 139 L CB 1.826 43.915 42.059 0.049 0.000 1.279 139 L HN 0.657 nan 8.230 nan 0.000 0.412 140 V N 4.780 124.746 119.914 0.087 0.000 2.495 140 V HA 0.572 4.693 4.120 0.001 0.000 0.298 140 V C -0.598 175.545 176.094 0.083 0.000 1.031 140 V CA -0.500 61.883 62.300 0.140 0.000 0.871 140 V CB 1.716 33.633 31.823 0.158 0.000 0.988 140 V HN 0.790 nan 8.190 nan 0.000 0.432 141 Q N 4.889 124.720 119.800 0.051 0.000 2.337 141 Q HA 0.523 4.863 4.340 0.001 0.000 0.264 141 Q C -1.342 174.655 176.000 -0.004 0.000 1.007 141 Q CA -0.383 55.432 55.803 0.020 0.000 0.727 141 Q CB 2.297 31.040 28.738 0.008 0.000 1.256 141 Q HN 0.632 nan 8.270 nan 0.000 0.467 142 L N 3.224 124.465 121.223 0.030 0.000 2.270 142 L HA 0.320 4.661 4.340 0.001 0.000 0.286 142 L C 0.912 177.809 176.870 0.046 0.000 1.059 142 L CA -0.192 54.671 54.840 0.038 0.000 0.839 142 L CB 0.419 42.518 42.059 0.066 0.000 1.221 142 L HN 0.512 nan 8.230 nan 0.000 0.431 143 K N 0.859 121.280 120.400 0.034 0.000 2.314 143 K HA 0.108 4.429 4.320 0.001 0.000 0.198 143 K C 0.347 176.982 176.600 0.059 0.000 1.045 143 K CA 0.385 56.696 56.287 0.040 0.000 0.988 143 K CB 0.552 33.065 32.500 0.021 0.000 0.783 143 K HN 0.521 nan 8.250 nan 0.000 0.484 144 E N 0.521 120.759 120.200 0.064 0.000 2.334 144 E HA 0.188 4.539 4.350 0.001 0.000 0.256 144 E C -0.538 176.110 176.600 0.080 0.000 0.958 144 E CA -0.540 55.906 56.400 0.077 0.000 0.821 144 E CB 0.894 30.629 29.700 0.058 0.000 1.269 144 E HN -0.167 nan 8.360 nan 0.000 0.413 145 T N 0.867 115.460 114.554 0.066 0.000 2.831 145 T HA 0.128 4.478 4.350 0.001 0.000 0.291 145 T C 0.177 174.854 174.700 -0.038 0.000 0.981 145 T CA -0.045 62.022 62.100 -0.055 0.000 1.174 145 T CB -0.057 68.735 68.868 -0.125 0.000 0.929 145 T HN 0.085 nan 8.240 nan 0.000 0.532 146 V N 5.228 125.113 119.914 -0.047 0.000 2.318 146 V HA 0.260 4.380 4.120 0.001 0.000 0.271 146 V C 0.544 176.626 176.094 -0.020 0.000 1.030 146 V CA -0.628 61.683 62.300 0.018 0.000 0.844 146 V CB 0.918 32.777 31.823 0.059 0.000 1.015 146 V HN 0.957 nan 8.190 nan 0.000 0.460 147 T N 5.315 119.868 114.554 -0.002 0.000 2.929 147 T HA 0.584 4.935 4.350 0.001 0.000 0.331 147 T C -0.204 174.502 174.700 0.011 0.000 1.120 147 T CA -0.369 61.719 62.100 -0.021 0.000 0.973 147 T CB 0.846 69.687 68.868 -0.045 0.000 1.036 147 T HN 0.638 nan 8.240 nan 0.000 0.502 148 V N 0.250 120.184 119.914 0.032 0.000 3.078 148 V HA 0.928 5.049 4.120 0.001 0.000 0.311 148 V C 1.081 177.200 176.094 0.041 0.000 1.138 148 V CA -0.775 61.561 62.300 0.061 0.000 1.007 148 V CB 1.466 33.387 31.823 0.162 0.000 1.045 148 V HN 0.596 nan 8.190 nan 0.000 0.432 149 G N 0.513 109.337 108.800 0.040 0.000 2.414 149 G HA2 -0.015 3.945 3.960 0.001 0.000 0.215 149 G HA3 -0.015 3.945 3.960 0.001 0.000 0.215 149 G C 0.537 175.467 174.900 0.050 0.000 1.188 149 G CA 1.154 46.273 45.100 0.032 0.000 0.783 149 G HN 0.896 nan 8.290 nan 0.000 0.537 150 K N -0.507 119.939 120.400 0.076 0.000 2.482 150 K HA 0.518 4.839 4.320 0.001 0.000 0.251 150 K C -2.049 174.604 176.600 0.089 0.000 0.936 150 K CA -0.888 55.442 56.287 0.072 0.000 0.791 150 K CB 2.004 34.540 32.500 0.060 0.000 1.213 150 K HN 0.049 nan 8.250 nan 0.000 0.428 151 L N 3.779 125.048 121.223 0.076 0.000 2.287 151 L HA 0.439 4.780 4.340 0.001 0.000 0.287 151 L C -1.347 175.555 176.870 0.053 0.000 1.022 151 L CA -0.024 54.858 54.840 0.069 0.000 0.814 151 L CB 1.396 43.498 42.059 0.072 0.000 1.217 151 L HN 0.653 nan 8.230 nan 0.000 0.420 152 D N 5.587 126.007 120.400 0.033 0.000 2.471 152 D HA 0.407 5.047 4.640 0.001 0.000 0.245 152 D C -1.457 174.843 176.300 0.000 0.000 1.116 152 D CA -0.123 53.889 54.000 0.020 0.000 0.853 152 D CB 0.767 41.574 40.800 0.013 0.000 1.123 152 D HN 0.497 nan 8.370 nan 0.000 0.540 153 L N 3.588 124.812 121.223 0.002 0.000 2.346 153 L HA 0.539 4.880 4.340 0.001 0.000 0.276 153 L C 0.009 176.865 176.870 -0.024 0.000 1.006 153 L CA -0.901 53.930 54.840 -0.015 0.000 0.817 153 L CB 1.930 43.982 42.059 -0.012 0.000 1.272 153 L HN 0.332 nan 8.230 nan 0.000 0.421 154 N N 2.341 121.020 118.700 -0.036 0.000 2.430 154 N HA 0.473 5.214 4.740 0.001 0.000 0.290 154 N C -1.426 174.058 175.510 -0.043 0.000 1.063 154 N CA -0.271 52.757 53.050 -0.037 0.000 0.883 154 N CB 2.758 41.222 38.487 -0.038 0.000 1.465 154 N HN 0.397 nan 8.380 nan 0.000 0.493 155 V N 1.048 120.939 119.914 -0.039 0.000 2.581 155 V HA 0.897 5.018 4.120 0.001 0.000 0.303 155 V C 0.199 176.273 176.094 -0.034 0.000 1.041 155 V CA -0.493 61.785 62.300 -0.037 0.000 0.907 155 V CB 1.098 32.902 31.823 -0.032 0.000 0.994 155 V HN 0.740 nan 8.190 nan 0.000 0.442 156 S N 2.091 117.771 115.700 -0.032 0.000 2.794 156 S HA 0.993 5.464 4.470 0.001 0.000 0.299 156 S C 0.553 175.139 174.600 -0.024 0.000 1.179 156 S CA 0.095 58.278 58.200 -0.027 0.000 0.838 156 S CB 0.980 64.163 63.200 -0.029 0.000 1.206 156 S HN 2.674 nan 8.310 nan 0.000 0.523 157 G N 1.417 110.206 108.800 -0.019 0.000 2.574 157 G HA2 -0.248 3.713 3.960 0.001 0.000 0.286 157 G HA3 -0.248 3.713 3.960 0.001 0.000 0.286 157 G C 0.406 175.299 174.900 -0.012 0.000 1.212 157 G CA 0.315 45.406 45.100 -0.015 0.000 0.979 157 G HN 1.817 nan 8.290 nan 0.000 0.557 158 S N 1.125 116.820 115.700 -0.008 0.000 2.601 158 S HA 0.666 5.137 4.470 0.001 0.000 0.244 158 S C 0.698 175.297 174.600 -0.002 0.000 1.001 158 S CA 0.793 58.991 58.200 -0.004 0.000 0.984 158 S CB 0.659 63.860 63.200 0.000 0.000 0.842 158 S HN 1.551 nan 8.310 nan 0.000 0.474 159 A N 1.889 124.705 122.820 -0.008 0.000 2.351 159 A HA 0.674 4.995 4.320 0.001 0.000 0.257 159 A C 0.244 177.827 177.584 -0.002 0.000 1.087 159 A CA -0.368 51.665 52.037 -0.006 0.000 0.798 159 A CB 0.286 19.276 19.000 -0.017 0.000 1.033 159 A HN 0.476 nan 8.150 nan 0.000 0.488 163 V N 4.426 124.371 119.914 0.051 0.000 2.357 163 V HA 0.418 4.538 4.120 0.001 0.000 0.284 163 V C 0.885 177.029 176.094 0.082 0.000 1.018 163 V CA -0.483 61.857 62.300 0.066 0.000 0.841 163 V CB 1.575 33.438 31.823 0.066 0.000 0.991 163 V HN 0.876 nan 8.190 nan 0.000 0.437 164 N N 1.990 120.745 118.700 0.091 0.000 2.171 164 N HA -0.033 4.707 4.740 0.001 0.000 0.184 164 N C 0.513 176.128 175.510 0.175 0.000 1.021 164 N CA 1.182 54.295 53.050 0.105 0.000 0.854 164 N CB 0.008 38.550 38.487 0.092 0.000 0.994 164 N HN 0.867 nan 8.380 nan 0.000 0.426 165 H N -1.066 118.035 119.070 0.052 0.000 3.149 165 H HA 0.306 4.863 4.556 0.001 0.000 0.334 165 H C -1.725 173.640 175.328 0.061 0.000 1.000 165 H CA -0.723 55.359 56.048 0.056 0.000 1.415 165 H CB 0.847 30.638 29.762 0.049 0.000 1.819 165 H HN -0.073 nan 8.280 nan 0.000 0.486 166 L N 4.778 126.093 121.223 0.154 0.000 2.329 166 L HA 0.412 4.752 4.340 0.001 0.000 0.279 166 L C -0.965 175.892 176.870 -0.021 0.000 1.014 166 L CA -0.316 54.537 54.840 0.022 0.000 0.814 166 L CB 1.594 43.703 42.059 0.082 0.000 1.257 166 L HN 0.603 nan 8.230 nan 0.000 0.424 167 E N 5.091 125.240 120.200 -0.084 0.000 2.235 167 E HA 0.688 5.039 4.350 0.001 0.000 0.252 167 E C -1.258 175.338 176.600 -0.007 0.000 0.886 167 E CA -0.435 55.943 56.400 -0.037 0.000 0.767 167 E CB 1.806 31.460 29.700 -0.077 0.000 1.205 167 E HN 0.696 nan 8.360 nan 0.000 0.421 168 A N 2.334 125.166 122.820 0.019 0.000 2.515 168 A HA 0.508 4.829 4.320 0.001 0.000 0.296 168 A C 0.129 177.726 177.584 0.022 0.000 1.094 168 A CA -0.591 51.462 52.037 0.027 0.000 0.718 168 A CB 1.272 20.300 19.000 0.046 0.000 1.307 168 A HN 0.296 nan 8.150 nan 0.000 0.408 169 D N -0.188 120.224 120.400 0.020 0.000 2.137 169 D HA 0.071 4.711 4.640 0.001 0.000 0.202 169 D C 0.158 176.468 176.300 0.016 0.000 0.970 169 D CA 1.509 55.517 54.000 0.013 0.000 0.837 169 D CB 0.306 41.111 40.800 0.009 0.000 0.981 169 D HN 0.350 nan 8.370 nan 0.000 0.475 170 K N 0.103 120.520 120.400 0.028 0.000 2.513 170 K HA 0.435 4.756 4.320 0.001 0.000 0.251 170 K C -1.858 174.774 176.600 0.054 0.000 0.939 170 K CA -0.751 55.555 56.287 0.031 0.000 0.793 170 K CB 1.840 34.355 32.500 0.024 0.000 1.241 170 K HN -0.149 nan 8.250 nan 0.000 0.431 171 I N 2.311 122.923 120.570 0.070 0.000 2.433 171 I HA 0.448 4.619 4.170 0.001 0.000 0.292 171 I C -1.312 174.884 176.117 0.131 0.000 1.001 171 I CA -0.133 61.236 61.300 0.114 0.000 1.119 171 I CB 1.636 39.742 38.000 0.177 0.000 1.289 171 I HN 0.700 nan 8.210 nan 0.000 0.438 172 E N 6.321 126.590 120.200 0.114 0.000 2.191 172 E HA 0.500 4.850 4.350 0.001 0.000 0.263 172 E C -1.508 175.150 176.600 0.097 0.000 0.881 172 E CA -0.599 55.868 56.400 0.112 0.000 0.757 172 E CB 1.583 31.319 29.700 0.061 0.000 1.147 172 E HN 0.520 nan 8.360 nan 0.000 0.414 173 C N 2.652 122.025 119.300 0.123 0.000 2.396 173 C HA 0.439 4.899 4.460 0.001 0.000 0.321 173 C C -0.893 174.105 174.990 0.012 0.000 1.233 173 C CA -0.831 58.194 59.018 0.012 0.000 1.440 173 C CB 0.695 28.346 27.740 -0.149 0.000 2.110 173 C HN 0.734 nan 8.230 nan 0.000 0.473 174 D N 2.846 123.237 120.400 -0.015 0.000 2.549 174 D HA 0.472 5.113 4.640 0.001 0.000 0.251 174 D C -0.540 175.739 176.300 -0.035 0.000 1.153 174 D CA -0.222 53.770 54.000 -0.014 0.000 0.861 174 D CB 0.944 41.739 40.800 -0.008 0.000 1.207 174 D HN 0.284 nan 8.370 nan 0.000 0.543 175 I N 2.735 123.281 120.570 -0.041 0.000 2.306 175 I HA 0.212 4.383 4.170 0.001 0.000 0.288 175 I C -0.062 176.036 176.117 -0.031 0.000 1.036 175 I CA -0.330 60.944 61.300 -0.045 0.000 1.221 175 I CB 1.163 39.126 38.000 -0.062 0.000 1.385 175 I HN 0.339 nan 8.210 nan 0.000 0.472 176 D N 4.921 125.305 120.400 -0.027 0.000 2.501 176 D HA 0.308 4.949 4.640 0.001 0.000 0.226 176 D C 0.883 177.171 176.300 -0.021 0.000 1.198 176 D CA 0.207 54.195 54.000 -0.021 0.000 0.830 176 D CB 1.809 42.597 40.800 -0.020 0.000 1.014 176 D HN 0.665 nan 8.370 nan 0.000 0.496 177 G N 0.152 108.939 108.800 -0.022 0.000 2.975 177 G HA2 0.304 4.265 3.960 0.001 0.000 0.291 177 G HA3 0.304 4.265 3.960 0.001 0.000 0.291 177 G C 0.413 175.302 174.900 -0.018 0.000 1.334 177 G CA -0.393 44.696 45.100 -0.019 0.000 0.843 177 G HN -0.027 nan 8.290 nan 0.000 0.548 178 S N -1.064 114.628 115.700 -0.013 0.000 2.593 178 S HA 0.360 4.831 4.470 0.001 0.000 0.217 178 S C 1.158 175.754 174.600 -0.006 0.000 0.966 178 S CA 0.520 58.715 58.200 -0.009 0.000 0.914 178 S CB 0.068 63.266 63.200 -0.004 0.000 0.776 178 S HN 0.975 nan 8.310 nan 0.000 0.523 179 G N 0.781 109.575 108.800 -0.010 0.000 2.641 179 G HA2 0.608 4.568 3.960 0.001 0.000 0.239 179 G HA3 0.608 4.568 3.960 0.001 0.000 0.239 179 G C -0.836 174.058 174.900 -0.011 0.000 1.402 179 G CA -0.456 44.641 45.100 -0.004 0.000 1.046 179 G HN 0.487 nan 8.290 nan 0.000 0.565 180 S N -1.544 114.154 115.700 -0.004 0.000 2.533 180 S HA 0.578 5.048 4.470 0.001 0.000 0.271 180 S C -1.344 173.252 174.600 -0.006 0.000 1.143 180 S CA -0.734 57.464 58.200 -0.003 0.000 0.891 180 S CB 1.147 64.391 63.200 0.073 0.000 1.105 180 S HN 0.451 nan 8.310 nan 0.000 0.468 181 I N 3.467 124.008 120.570 -0.047 0.000 2.362 181 I HA 0.361 4.531 4.170 0.001 0.000 0.289 181 I C -0.245 175.857 176.117 -0.024 0.000 0.994 181 I CA -0.430 60.842 61.300 -0.047 0.000 1.158 181 I CB 2.152 40.094 38.000 -0.098 0.000 1.315 181 I HN 0.520 nan 8.210 nan 0.000 0.451 182 T N 7.281 121.852 114.554 0.028 0.000 2.779 182 T HA 0.616 4.967 4.350 0.001 0.000 0.280 182 T C -0.178 174.543 174.700 0.035 0.000 0.987 182 T CA -0.311 61.824 62.100 0.059 0.000 0.966 182 T CB 1.052 69.964 68.868 0.074 0.000 0.933 182 T HN 0.282 nan 8.240 nan 0.000 0.442 183 I N 3.457 124.050 120.570 0.038 0.000 2.410 183 I HA 0.352 4.523 4.170 0.001 0.000 0.286 183 I C 0.898 177.072 176.117 0.094 0.000 1.009 183 I CA -0.731 60.606 61.300 0.063 0.000 1.111 183 I CB 2.010 40.045 38.000 0.060 0.000 1.262 183 I HN 0.545 nan 8.210 nan 0.000 0.443 184 K N 4.772 125.230 120.400 0.096 0.000 2.166 184 K HA 0.098 4.418 4.320 0.001 0.000 0.201 184 K C 0.320 176.978 176.600 0.096 0.000 1.052 184 K CA 0.770 57.111 56.287 0.090 0.000 0.969 184 K CB 0.370 32.908 32.500 0.064 0.000 0.761 184 K HN 0.598 nan 8.250 nan 0.000 0.459 185 K N -1.305 119.159 120.400 0.106 0.000 2.578 185 K HA 0.559 4.879 4.320 0.001 0.000 0.287 185 K C -0.535 176.182 176.600 0.195 0.000 1.010 185 K CA -0.674 55.672 56.287 0.100 0.000 0.889 185 K CB 2.024 34.514 32.500 -0.016 0.000 1.514 185 K HN 0.067 nan 8.250 nan 0.000 0.424 186 G N 0.339 109.256 108.800 0.196 0.000 2.298 186 G HA2 0.045 4.005 3.960 0.001 0.000 0.309 186 G HA3 0.045 4.005 3.960 0.001 0.000 0.309 186 G C -1.916 173.088 174.900 0.173 0.000 1.279 186 G CA -0.760 44.510 45.100 0.284 0.000 1.042 186 G HN 0.704 nan 8.290 nan 0.000 0.480 187 N N 0.035 118.817 118.700 0.137 0.000 2.264 187 N HA 0.682 5.422 4.740 0.001 0.000 0.288 187 N C -0.684 174.864 175.510 0.063 0.000 1.094 187 N CA 0.136 53.233 53.050 0.079 0.000 0.817 187 N CB 2.236 40.758 38.487 0.059 0.000 1.604 187 N HN 1.372 nan 8.380 nan 0.000 0.473 188 A N 1.136 123.984 122.820 0.047 0.000 2.374 188 A HA 0.382 4.702 4.320 0.001 0.000 0.305 188 A C 0.582 178.171 177.584 0.008 0.000 1.053 188 A CA -0.584 51.476 52.037 0.037 0.000 0.726 188 A CB 1.481 20.519 19.000 0.063 0.000 1.229 188 A HN 0.641 nan 8.150 nan 0.000 0.431 189 K N 0.526 120.927 120.400 0.002 0.000 2.148 189 K HA -0.020 4.300 4.320 0.001 0.000 0.204 189 K C 0.299 176.883 176.600 -0.027 0.000 1.050 189 K CA 1.295 57.575 56.287 -0.013 0.000 0.942 189 K CB 0.187 32.682 32.500 -0.009 0.000 0.724 189 K HN 0.758 nan 8.250 nan 0.000 0.446 190 E N -1.121 119.064 120.200 -0.025 0.000 2.367 190 E HA 0.453 4.804 4.350 0.001 0.000 0.273 190 E C -1.129 175.441 176.600 -0.051 0.000 0.903 190 E CA -0.781 55.592 56.400 -0.045 0.000 0.764 190 E CB 2.398 32.078 29.700 -0.032 0.000 1.252 190 E HN 0.176 nan 8.360 nan 0.000 0.446 191 G N 1.600 110.334 108.800 -0.110 0.000 2.731 191 G HA2 0.452 4.412 3.960 0.001 0.000 0.298 191 G HA3 0.452 4.412 3.960 0.001 0.000 0.298 191 G C -1.553 173.226 174.900 -0.202 0.000 1.424 191 G CA -0.561 44.443 45.100 -0.160 0.000 1.029 191 G HN 0.341 nan 8.290 nan 0.000 0.518 192 D N 0.995 121.347 120.400 -0.080 0.000 2.549 192 D HA 0.360 5.000 4.640 0.001 0.000 0.251 192 D C -1.019 175.374 176.300 0.155 0.000 1.153 192 D CA -0.162 53.815 54.000 -0.037 0.000 0.861 192 D CB 1.968 42.772 40.800 0.006 0.000 1.207 192 D HN 0.195 nan 8.370 nan 0.000 0.543 193 Y N 0.344 120.636 120.300 -0.014 0.000 2.377 193 Y HA 0.505 5.055 4.550 0.001 0.000 0.339 193 Y C 0.479 176.366 175.900 -0.022 0.000 1.011 193 Y CA -1.447 56.642 58.100 -0.019 0.000 1.093 193 Y CB 2.114 40.560 38.460 -0.023 0.000 1.201 193 Y HN 0.160 nan 8.280 nan 0.000 0.455 194 S N 4.298 120.074 115.700 0.128 0.000 2.672 194 S HA 0.729 5.200 4.470 0.001 0.000 0.291 194 S C -1.331 173.280 174.600 0.018 0.000 1.145 194 S CA -0.547 57.687 58.200 0.057 0.000 1.013 194 S CB 0.171 63.394 63.200 0.038 0.000 1.017 194 S HN 0.522 nan 8.310 nan 0.000 0.487 195 I N 5.450 126.025 120.570 0.007 0.000 2.382 195 I HA 0.364 4.535 4.170 0.001 0.000 0.286 195 I C 0.175 176.286 176.117 -0.009 0.000 1.002 195 I CA -0.592 60.698 61.300 -0.015 0.000 1.135 195 I CB 1.960 39.942 38.000 -0.030 0.000 1.288 195 I HN 0.464 nan 8.210 nan 0.000 0.448 196 V N 4.376 124.282 119.914 -0.012 0.000 3.645 196 V HA 0.174 4.295 4.120 0.001 0.000 0.275 196 V C 1.220 177.307 176.094 -0.011 0.000 1.356 196 V CA 0.973 63.268 62.300 -0.009 0.000 1.051 196 V CB 0.409 32.228 31.823 -0.008 0.000 0.828 196 V HN 0.897 nan 8.190 nan 0.000 0.441 197 S N 0.478 116.169 115.700 -0.016 0.000 2.694 197 S HA 0.452 4.922 4.470 0.001 0.000 0.286 197 S C 1.205 175.795 174.600 -0.017 0.000 1.080 197 S CA 0.353 58.544 58.200 -0.015 0.000 0.953 197 S CB 0.454 63.644 63.200 -0.018 0.000 1.313 197 S HN 0.276 nan 8.310 nan 0.000 0.555 198 S N -0.425 115.266 115.700 -0.015 0.000 2.603 198 S HA 0.370 4.841 4.470 0.001 0.000 0.220 198 S C 0.996 175.583 174.600 -0.021 0.000 0.967 198 S CA 0.233 58.424 58.200 -0.014 0.000 0.920 198 S CB -0.846 62.349 63.200 -0.008 0.000 0.773 198 S HN 1.040 nan 8.310 nan 0.000 0.529 199 G N 0.514 109.295 108.800 -0.031 0.000 2.588 199 G HA2 0.510 4.470 3.960 0.001 0.000 0.281 199 G HA3 0.510 4.470 3.960 0.001 0.000 0.281 199 G C -1.145 173.706 174.900 -0.081 0.000 1.236 199 G CA -0.469 44.604 45.100 -0.044 0.000 0.969 199 G HN 0.257 nan 8.290 nan 0.000 0.504 200 D N -1.016 119.312 120.400 -0.120 0.000 2.575 200 D HA 0.493 5.133 4.640 0.001 0.000 0.236 200 D C -0.478 175.616 176.300 -0.343 0.000 1.075 200 D CA -0.164 53.681 54.000 -0.259 0.000 0.860 200 D CB 2.297 42.907 40.800 -0.316 0.000 1.475 200 D HN 0.168 nan 8.370 nan 0.000 0.474 201 I N 1.932 122.237 120.570 -0.441 0.000 2.362 201 I HA 0.173 4.344 4.170 0.001 0.000 0.289 201 I C -0.424 175.338 176.117 -0.593 0.000 0.994 201 I CA -0.638 60.399 61.300 -0.439 0.000 1.158 201 I CB 1.092 38.846 38.000 -0.411 0.000 1.315 201 I HN 0.172 nan 8.210 nan 0.000 0.451 202 H N 6.792 125.744 119.070 -0.198 0.000 2.683 202 H HA 0.482 5.038 4.556 0.001 0.000 0.270 202 H C -0.126 175.108 175.328 -0.157 0.000 1.201 202 H CA -0.330 55.594 56.048 -0.207 0.000 1.277 202 H CB 1.374 31.064 29.762 -0.121 0.000 1.400 202 H HN 0.688 nan 8.280 nan 0.000 0.504 203 A N 2.771 125.524 122.820 -0.112 0.000 2.674 203 A HA 0.168 4.488 4.320 0.001 0.000 0.286 203 A C 0.558 178.250 177.584 0.179 0.000 0.980 203 A CA -0.392 51.662 52.037 0.028 0.000 1.028 203 A CB -0.382 18.603 19.000 -0.025 0.000 1.199 203 A HN 0.306 nan 8.150 nan 0.000 0.499 204 F N 0.449 120.490 119.950 0.151 0.000 2.202 204 F HA -0.082 4.446 4.527 0.001 0.000 0.301 204 F C 2.334 178.221 175.800 0.145 0.000 1.082 204 F CA 1.940 60.018 58.000 0.130 0.000 1.313 204 F CB -0.576 38.461 39.000 0.061 0.000 1.024 204 F HN 0.410 nan 8.300 nan 0.000 0.495 205 G N -1.009 107.986 108.800 0.324 0.000 2.777 205 G HA2 0.043 4.003 3.960 0.001 0.000 0.211 205 G HA3 0.043 4.003 3.960 0.001 0.000 0.211 205 G C 0.328 175.385 174.900 0.262 0.000 1.149 205 G CA -0.094 45.156 45.100 0.250 0.000 0.785 205 G HN 0.162 nan 8.290 nan 0.000 0.536 206 L N 2.057 123.439 121.223 0.266 0.000 2.261 206 L HA 0.697 5.037 4.340 0.001 0.000 0.289 206 L C 0.475 177.465 176.870 0.200 0.000 1.059 206 L CA -0.817 54.158 54.840 0.224 0.000 0.816 206 L CB 0.751 42.935 42.059 0.208 0.000 1.191 206 L HN 0.024 nan 8.230 nan 0.000 0.431 207 A N 5.530 128.402 122.820 0.086 0.000 2.396 207 A HA 0.554 4.874 4.320 0.001 0.000 0.279 207 A C -0.561 176.957 177.584 -0.110 0.000 1.165 207 A CA -0.317 51.605 52.037 -0.193 0.000 0.824 207 A CB 0.006 18.896 19.000 -0.184 0.000 1.100 207 A HN 0.524 nan 8.150 nan 0.000 0.516 208 V N 6.251 126.082 119.914 -0.138 0.000 2.409 208 V HA 0.230 4.351 4.120 0.001 0.000 0.290 208 V C -1.852 174.178 176.094 -0.108 0.000 1.017 208 V CA -1.010 61.238 62.300 -0.088 0.000 0.841 208 V CB 1.655 33.425 31.823 -0.087 0.000 1.003 208 V HN 0.728 nan 8.190 nan 0.000 0.426 209 P HA -0.101 nan 4.420 nan 0.000 0.215 209 P C 0.129 177.386 177.300 -0.072 0.000 1.153 209 P CA 1.231 64.288 63.100 -0.071 0.000 0.853 209 P CB 0.246 31.916 31.700 -0.050 0.000 0.788 210 Q N -0.112 119.642 119.800 -0.076 0.000 2.413 210 Q HA 0.448 4.788 4.340 0.001 0.000 0.258 210 Q C -1.001 174.928 176.000 -0.118 0.000 1.037 210 Q CA -0.511 55.242 55.803 -0.083 0.000 0.764 210 Q CB 1.598 30.298 28.738 -0.063 0.000 1.217 210 Q HN 0.062 nan 8.270 nan 0.000 0.490 211 L N 2.042 123.177 121.223 -0.147 0.000 2.362 211 L HA 0.594 4.935 4.340 0.001 0.000 0.275 211 L C -0.647 176.103 176.870 -0.200 0.000 0.998 211 L CA -0.183 54.522 54.840 -0.227 0.000 0.820 211 L CB 2.054 43.954 42.059 -0.265 0.000 1.270 211 L HN 0.532 nan 8.230 nan 0.000 0.415 212 S N 3.367 118.937 115.700 -0.215 0.000 2.513 212 S HA 0.757 5.228 4.470 0.001 0.000 0.299 212 S C -0.807 173.701 174.600 -0.154 0.000 1.087 212 S CA -0.742 57.369 58.200 -0.149 0.000 1.012 212 S CB 1.457 64.601 63.200 -0.094 0.000 1.044 212 S HN 0.848 nan 8.310 nan 0.000 0.485 213 C N 3.119 122.373 119.300 -0.077 0.000 2.505 213 C HA 0.720 5.180 4.460 0.001 0.000 0.342 213 C C -0.923 174.081 174.990 0.022 0.000 1.121 213 C CA -0.415 58.605 59.018 0.004 0.000 1.306 213 C CB 0.356 28.115 27.740 0.032 0.000 1.897 213 C HN 1.110 nan 8.230 nan 0.000 0.446 214 K N 5.048 125.472 120.400 0.039 0.000 2.413 214 K HA 0.761 5.081 4.320 0.001 0.000 0.257 214 K C -1.504 175.112 176.600 0.027 0.000 0.946 214 K CA -0.427 55.874 56.287 0.024 0.000 0.823 214 K CB 1.556 34.064 32.500 0.014 0.000 1.109 214 K HN 0.543 nan 8.250 nan 0.000 0.427 215 V N 4.142 124.068 119.914 0.020 0.000 2.350 215 V HA 0.223 4.343 4.120 0.001 0.000 0.285 215 V C 0.270 176.369 176.094 0.008 0.000 1.014 215 V CA -0.478 61.829 62.300 0.013 0.000 0.831 215 V CB 1.481 33.312 31.823 0.013 0.000 1.000 215 V HN 0.974 nan 8.190 nan 0.000 0.433 216 T N 2.779 117.336 114.554 0.004 0.000 2.985 216 T HA 0.228 4.578 4.350 0.001 0.000 0.254 216 T C 1.162 175.862 174.700 -0.001 0.000 1.021 216 T CA 0.648 62.749 62.100 0.002 0.000 0.957 216 T CB 0.664 69.533 68.868 0.001 0.000 1.047 216 T HN 0.768 nan 8.240 nan 0.000 0.511 217 G N 2.216 111.014 108.800 -0.004 0.000 2.582 217 G HA2 0.235 4.195 3.960 0.001 0.000 0.232 217 G HA3 0.235 4.195 3.960 0.001 0.000 0.232 217 G C 0.395 175.293 174.900 -0.004 0.000 1.458 217 G CA -0.433 44.663 45.100 -0.005 0.000 1.062 217 G HN 0.392 nan 8.290 nan 0.000 0.566 218 N N -0.604 118.093 118.700 -0.005 0.000 2.214 218 N HA 0.231 4.972 4.740 0.001 0.000 0.214 218 N C 0.857 176.362 175.510 -0.008 0.000 1.132 218 N CA 0.091 53.139 53.050 -0.003 0.000 0.856 218 N CB 0.396 38.883 38.487 -0.000 0.000 1.020 218 N HN 0.565 nan 8.380 nan 0.000 0.509 219 G N 0.397 109.187 108.800 -0.017 0.000 2.716 219 G HA2 0.367 4.328 3.960 0.001 0.000 0.251 219 G HA3 0.367 4.328 3.960 0.001 0.000 0.251 219 G C -0.673 174.204 174.900 -0.039 0.000 1.224 219 G CA -0.333 44.747 45.100 -0.033 0.000 0.891 219 G HN 0.321 nan 8.290 nan 0.000 0.561 220 L N -0.005 121.175 121.223 -0.072 0.000 2.365 220 L HA 0.787 5.127 4.340 0.001 0.000 0.273 220 L C -0.031 176.745 176.870 -0.157 0.000 1.000 220 L CA -0.792 53.996 54.840 -0.086 0.000 0.819 220 L CB 1.880 43.895 42.059 -0.074 0.000 1.284 220 L HN 0.719 nan 8.230 nan 0.000 0.418 221 A N 4.269 127.022 122.820 -0.112 0.000 2.291 221 A HA 0.665 4.985 4.320 0.001 0.000 0.311 221 A C -0.755 176.741 177.584 -0.147 0.000 1.224 221 A CA -0.522 51.435 52.037 -0.132 0.000 0.821 221 A CB 0.383 19.377 19.000 -0.009 0.000 1.172 221 A HN 0.755 nan 8.150 nan 0.000 0.494 222 E N 1.681 121.674 120.200 -0.346 0.000 2.109 222 E HA 0.458 4.808 4.350 0.001 0.000 0.278 222 E C -0.323 176.043 176.600 -0.391 0.000 0.954 222 E CA -0.538 55.455 56.400 -0.678 0.000 0.779 222 E CB 1.749 30.639 29.700 -1.350 0.000 1.093 222 E HN 0.619 nan 8.360 nan 0.000 0.401 223 V N 0.131 120.063 119.914 0.030 0.000 3.102 223 V HA 0.504 4.624 4.120 0.001 0.000 0.312 223 V C -0.926 175.482 176.094 0.524 0.000 1.135 223 V CA -0.879 61.614 62.300 0.322 0.000 1.022 223 V CB 2.218 34.247 31.823 0.344 0.000 1.056 223 V HN 0.841 nan 8.190 nan 0.000 0.436 224 H N 1.394 120.653 119.070 0.315 0.000 3.092 224 H HA 0.775 5.332 4.556 0.001 0.000 0.308 224 H C -0.576 174.846 175.328 0.156 0.000 1.047 224 H CA -0.164 56.041 56.048 0.263 0.000 1.466 224 H CB 1.375 31.286 29.762 0.247 0.000 1.597 224 H HN 1.248 nan 8.280 nan 0.000 0.512 225 A N 3.023 125.973 122.820 0.215 0.000 2.312 225 A HA 0.353 4.673 4.320 0.001 0.000 0.326 225 A C 0.866 178.452 177.584 0.003 0.000 1.172 225 A CA -0.319 51.727 52.037 0.016 0.000 0.821 225 A CB 0.821 19.809 19.000 -0.020 0.000 1.166 225 A HN 0.799 nan 8.150 nan 0.000 0.493 226 T N -2.118 112.388 114.554 -0.080 0.000 3.084 226 T HA 0.318 4.668 4.350 0.001 0.000 0.270 226 T C 0.129 174.817 174.700 -0.019 0.000 1.008 226 T CA 0.749 62.820 62.100 -0.048 0.000 0.900 226 T CB 0.096 68.896 68.868 -0.113 0.000 1.084 226 T HN 0.633 nan 8.240 nan 0.000 0.538 227 D N 0.623 121.007 120.400 -0.027 0.000 2.181 227 D HA 0.168 4.809 4.640 0.001 0.000 0.282 227 D C -0.550 175.729 176.300 -0.034 0.000 1.244 227 D CA -0.159 53.827 54.000 -0.023 0.000 1.190 227 D CB 0.457 41.240 40.800 -0.028 0.000 1.845 227 D HN 0.239 nan 8.370 nan 0.000 0.485 228 N N -0.056 118.611 118.700 -0.054 0.000 2.369 228 N HA 0.480 5.220 4.740 0.001 0.000 0.287 228 N C -2.262 173.187 175.510 -0.101 0.000 1.067 228 N CA -0.636 52.372 53.050 -0.070 0.000 0.888 228 N CB 1.872 40.324 38.487 -0.059 0.000 1.616 228 N HN 0.071 nan 8.380 nan 0.000 0.482 229 L N 2.510 123.651 121.223 -0.136 0.000 2.333 229 L HA 0.598 4.939 4.340 0.001 0.000 0.280 229 L C -1.078 175.701 176.870 -0.151 0.000 1.004 229 L CA -0.350 54.386 54.840 -0.175 0.000 0.820 229 L CB 1.168 43.056 42.059 -0.284 0.000 1.247 229 L HN 0.456 nan 8.230 nan 0.000 0.416 230 K N 4.978 125.304 120.400 -0.123 0.000 2.316 230 K HA 0.754 5.074 4.320 0.001 0.000 0.267 230 K C -0.970 175.579 176.600 -0.085 0.000 1.025 230 K CA -0.488 55.743 56.287 -0.092 0.000 0.896 230 K CB 1.540 33.997 32.500 -0.072 0.000 1.124 230 K HN 0.709 nan 8.250 nan 0.000 0.451 231 A N 3.868 126.643 122.820 -0.074 0.000 2.318 231 A HA 0.504 4.825 4.320 0.001 0.000 0.317 231 A C -0.938 176.636 177.584 -0.016 0.000 1.159 231 A CA -0.824 51.187 52.037 -0.043 0.000 0.799 231 A CB 0.536 19.507 19.000 -0.049 0.000 1.194 231 A HN 0.761 nan 8.150 nan 0.000 0.479 232 N N 0.556 119.255 118.700 -0.002 0.000 2.399 232 N HA 0.568 5.308 4.740 0.001 0.000 0.284 232 N C -1.376 174.142 175.510 0.013 0.000 1.025 232 N CA -0.232 52.820 53.050 0.003 0.000 0.885 232 N CB 2.226 40.712 38.487 -0.002 0.000 1.339 232 N HN 0.341 nan 8.380 nan 0.000 0.487 233 V N 2.477 122.400 119.914 0.015 0.000 2.495 233 V HA 0.531 4.652 4.120 0.001 0.000 0.298 233 V C -0.629 175.473 176.094 0.012 0.000 1.031 233 V CA -0.716 61.595 62.300 0.017 0.000 0.871 233 V CB 1.851 33.689 31.823 0.024 0.000 0.988 233 V HN 0.333 nan 8.190 nan 0.000 0.432 234 V N 4.514 124.433 119.914 0.010 0.000 2.357 234 V HA 0.929 5.050 4.120 0.001 0.000 0.281 234 V C 0.552 176.650 176.094 0.007 0.000 1.015 234 V CA 0.594 62.899 62.300 0.007 0.000 0.827 234 V CB 0.521 32.346 31.823 0.005 0.000 1.018 234 V HN 1.340 nan 8.190 nan 0.000 0.432 235 G N 4.992 113.797 108.800 0.008 0.000 2.378 235 G HA2 -0.120 3.840 3.960 0.001 0.000 0.198 235 G HA3 -0.120 3.840 3.960 0.001 0.000 0.198 235 G C 0.100 175.006 174.900 0.010 0.000 1.223 235 G CA -0.103 45.002 45.100 0.007 0.000 1.088 235 G HN 0.524 nan 8.290 nan 0.000 0.530 236 K N 0.651 121.056 120.400 0.008 0.000 2.426 236 K HA 0.301 4.622 4.320 0.001 0.000 0.193 236 K C 1.669 178.276 176.600 0.011 0.000 1.028 236 K CA 0.535 56.828 56.287 0.010 0.000 1.047 236 K CB 0.075 32.580 32.500 0.008 0.000 0.821 236 K HN 0.822 nan 8.250 nan 0.000 0.513 237 G N 1.092 109.897 108.800 0.009 0.000 2.732 237 G HA2 -0.006 3.954 3.960 0.001 0.000 0.244 237 G HA3 -0.006 3.954 3.960 0.001 0.000 0.244 237 G C -0.573 174.338 174.900 0.017 0.000 1.226 237 G CA -0.264 44.841 45.100 0.008 0.000 0.860 237 G HN 0.250 nan 8.290 nan 0.000 0.583 238 N N -1.547 117.163 118.700 0.017 0.000 2.277 238 N HA 0.554 5.295 4.740 0.001 0.000 0.286 238 N C -1.060 174.473 175.510 0.038 0.000 1.140 238 N CA -0.627 52.443 53.050 0.032 0.000 0.799 238 N CB 2.443 40.949 38.487 0.032 0.000 1.596 238 N HN 0.380 nan 8.380 nan 0.000 0.473 239 I N 1.188 121.802 120.570 0.074 0.000 2.436 239 I HA 0.482 4.653 4.170 0.001 0.000 0.289 239 I C -0.602 175.616 176.117 0.167 0.000 1.010 239 I CA -0.802 60.565 61.300 0.111 0.000 1.098 239 I CB 1.360 39.439 38.000 0.132 0.000 1.266 239 I HN 0.220 nan 8.210 nan 0.000 0.434 240 R N 5.748 126.354 120.500 0.177 0.000 2.480 240 R HA 0.505 4.845 4.340 0.001 0.000 0.306 240 R C -1.436 175.108 176.300 0.407 0.000 0.958 240 R CA -0.812 55.431 56.100 0.239 0.000 0.861 240 R CB 2.023 32.490 30.300 0.278 0.000 1.171 240 R HN 0.612 nan 8.270 nan 0.000 0.445 241 Y N -1.185 119.287 120.300 0.288 0.000 2.477 241 Y HA 0.603 5.153 4.550 0.001 0.000 0.347 241 Y C -0.684 175.343 175.900 0.212 0.000 0.981 241 Y CA -1.216 57.061 58.100 0.296 0.000 1.033 241 Y CB 1.659 40.227 38.460 0.182 0.000 1.245 241 Y HN 0.230 nan 8.280 nan 0.000 0.455 242 K N 2.378 122.961 120.400 0.305 0.000 2.130 242 K HA 0.602 4.922 4.320 0.001 0.000 0.268 242 K C 0.240 177.037 176.600 0.329 0.000 0.983 242 K CA -0.464 55.864 56.287 0.069 0.000 0.893 242 K CB 1.769 34.123 32.500 -0.244 0.000 1.066 242 K HN 1.019 nan 8.250 nan 0.000 0.450 243 G N 2.095 111.034 108.800 0.232 0.000 2.574 243 G HA2 0.375 4.335 3.960 0.001 0.000 0.248 243 G HA3 0.375 4.335 3.960 0.001 0.000 0.248 243 G C -2.462 172.600 174.900 0.271 0.000 1.422 243 G CA -0.864 44.410 45.100 0.288 0.000 1.051 243 G HN 0.373 nan 8.290 nan 0.000 0.560 244 P HA 0.395 nan 4.420 nan 0.000 0.286 244 P C -0.775 176.594 177.300 0.115 0.000 1.269 244 P CA 0.000 63.180 63.100 0.133 0.000 0.787 244 P CB 1.738 33.490 31.700 0.087 0.000 0.920 245 T N 1.157 115.778 114.554 0.112 0.000 2.932 245 T HA 0.621 4.971 4.350 0.001 0.000 0.318 245 T C -1.269 173.442 174.700 0.018 0.000 1.265 245 T CA -0.483 61.645 62.100 0.048 0.000 1.036 245 T CB 0.929 69.811 68.868 0.022 0.000 1.209 245 T HN 0.364 nan 8.240 nan 0.000 0.484 246 A N 2.616 125.427 122.820 -0.016 0.000 2.363 246 A HA 0.693 5.014 4.320 0.001 0.000 0.270 246 A C -0.436 177.100 177.584 -0.081 0.000 1.121 246 A CA -0.308 51.711 52.037 -0.029 0.000 0.800 246 A CB 0.323 19.309 19.000 -0.024 0.000 1.052 246 A HN 0.730 nan 8.150 nan 0.000 0.493 247 V N 2.937 122.801 119.914 -0.085 0.000 2.487 247 V HA 0.376 4.497 4.120 0.001 0.000 0.298 247 V C -0.683 175.363 176.094 -0.080 0.000 1.028 247 V CA -0.546 61.670 62.300 -0.139 0.000 0.860 247 V CB 1.563 33.269 31.823 -0.195 0.000 0.991 247 V HN 0.955 nan 8.190 nan 0.000 0.427 248 Q N 3.980 123.731 119.800 -0.082 0.000 2.372 248 Q HA 0.547 4.888 4.340 0.001 0.000 0.259 248 Q C -0.420 175.549 176.000 -0.052 0.000 0.993 248 Q CA -0.234 55.538 55.803 -0.052 0.000 0.854 248 Q CB 1.607 30.319 28.738 -0.044 0.000 1.231 248 Q HN 0.836 nan 8.270 nan 0.000 0.462 249 Q N 1.521 121.302 119.800 -0.031 0.000 2.394 249 Q HA 0.718 5.058 4.340 0.001 0.000 0.273 249 Q C -1.106 174.892 176.000 -0.003 0.000 1.089 249 Q CA -1.131 54.662 55.803 -0.018 0.000 0.812 249 Q CB 2.648 31.384 28.738 -0.003 0.000 1.353 249 Q HN 0.452 nan 8.270 nan 0.000 0.438 250 R N 2.868 123.368 120.500 0.001 0.000 2.564 250 R HA 0.555 4.895 4.340 0.001 0.000 0.284 250 R C -1.737 174.570 176.300 0.011 0.000 1.031 250 R CA -0.543 55.561 56.100 0.005 0.000 0.904 250 R CB 1.528 31.829 30.300 0.001 0.000 1.199 250 R HN 0.857 nan 8.270 nan 0.000 0.443 251 I N 6.148 126.726 120.570 0.015 0.000 2.410 251 I HA 0.357 4.527 4.170 0.001 0.000 0.286 251 I C -0.288 175.837 176.117 0.013 0.000 1.009 251 I CA -0.662 60.648 61.300 0.017 0.000 1.111 251 I CB 2.013 40.028 38.000 0.024 0.000 1.262 251 I HN 0.493 nan 8.210 nan 0.000 0.443 252 I N 6.479 127.056 120.570 0.011 0.000 2.347 252 I HA 0.623 4.793 4.170 0.001 0.000 0.283 252 I C 0.705 176.827 176.117 0.009 0.000 1.058 252 I CA 0.015 61.320 61.300 0.009 0.000 1.202 252 I CB 0.795 38.799 38.000 0.006 0.000 1.386 252 I HN 0.894 nan 8.210 nan 0.000 0.475 253 G N 5.409 114.215 108.800 0.010 0.000 2.342 253 G HA2 -0.133 3.827 3.960 0.001 0.000 0.220 253 G HA3 -0.133 3.827 3.960 0.001 0.000 0.220 253 G C -0.005 174.903 174.900 0.012 0.000 1.243 253 G CA -0.676 44.430 45.100 0.010 0.000 1.083 253 G HN 0.506 nan 8.290 nan 0.000 0.500 254 K N 0.507 120.914 120.400 0.012 0.000 2.404 254 K HA 0.315 4.636 4.320 0.001 0.000 0.194 254 K C 1.561 178.171 176.600 0.017 0.000 1.023 254 K CA 0.441 56.736 56.287 0.013 0.000 1.094 254 K CB 0.576 33.083 32.500 0.011 0.000 0.841 254 K HN 0.747 nan 8.250 nan 0.000 0.523 255 G N 1.292 110.102 108.800 0.018 0.000 2.683 255 G HA2 0.175 4.136 3.960 0.001 0.000 0.260 255 G HA3 0.175 4.136 3.960 0.001 0.000 0.260 255 G C -0.067 174.851 174.900 0.029 0.000 1.238 255 G CA -0.134 44.980 45.100 0.022 0.000 0.934 255 G HN 0.200 nan 8.290 nan 0.000 0.534 256 T N -3.943 110.633 114.554 0.037 0.000 2.900 256 T HA 0.586 4.936 4.350 0.001 0.000 0.303 256 T C -1.210 173.532 174.700 0.070 0.000 1.142 256 T CA -0.747 61.382 62.100 0.049 0.000 1.007 256 T CB 2.001 70.895 68.868 0.044 0.000 1.156 256 T HN 0.662 nan 8.240 nan 0.000 0.490 257 V N 1.812 121.782 119.914 0.093 0.000 2.482 257 V HA 0.609 4.730 4.120 0.001 0.000 0.295 257 V C -0.642 175.563 176.094 0.184 0.000 1.026 257 V CA -0.575 61.818 62.300 0.154 0.000 0.856 257 V CB 1.316 33.226 31.823 0.144 0.000 1.001 257 V HN 1.021 nan 8.190 nan 0.000 0.424 258 E N 2.437 122.735 120.200 0.164 0.000 2.331 258 E HA 0.414 4.764 4.350 0.001 0.000 0.275 258 E C -1.040 175.373 176.600 -0.313 0.000 0.895 258 E CA -0.808 55.602 56.400 0.018 0.000 0.753 258 E CB 3.074 32.775 29.700 0.001 0.000 1.216 258 E HN 0.744 nan 8.360 nan 0.000 0.434 259 E N 1.645 121.517 120.200 -0.547 0.000 2.338 259 E HA 0.252 4.602 4.350 0.001 0.000 0.272 259 E C -1.040 175.313 176.600 -0.412 0.000 1.029 259 E CA -0.397 55.452 56.400 -0.917 0.000 0.872 259 E CB 1.029 30.361 29.700 -0.614 0.000 1.015 259 E HN 0.113 nan 8.360 nan 0.000 0.417 260 V N 5.356 125.050 119.914 -0.366 0.000 2.612 260 V HA 0.369 4.490 4.120 0.001 0.000 0.301 260 V C -0.262 175.693 176.094 -0.232 0.000 1.046 260 V CA -0.386 61.767 62.300 -0.244 0.000 0.946 260 V CB 1.396 33.056 31.823 -0.272 0.000 1.003 260 V HN 0.934 nan 8.190 nan 0.000 0.459 261 K N 0.000 120.290 120.400 -0.184 0.000 2.780 261 K HA 0.000 4.320 4.320 0.001 0.000 0.191 261 K CA 0.000 56.200 56.287 -0.144 0.000 0.838 261 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543