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 3fpq_1_A DATA FIRST_RESID 22 DATA SEQUENCE KAVGXSNDGR FLKFDIEIGR GSFKTVYKGL DTETTVEVAW CELQDRKLTK DATA SEQUENCE SERQRFKEEA EXLKGLQHPN IVRFYDSWES TVKGKKCIVL VTELXTSGTL DATA SEQUENCE KTYLKRFKVX KIKVLRSWCR QILKGLQFLH TRTPPIIHRD LKCDNIFITG DATA SEQUENCE PTGSVKIGDL GLATLKRASF AKAVIGTPEF XAPEXYEEKY DESVDVYAFG DATA SEQUENCE XCXLEXATSE YPYSECQNAA QIYRRVTSGV KPASFDKVAI PEVKEIIEGC DATA SEQUENCE IRQNKDERYS IKDLLNHAFF Q 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.722 176.600 0.203 0.000 0.988 22 K CA 0.000 56.341 56.287 0.089 0.000 0.838 22 K CB 0.000 32.539 32.500 0.065 0.000 1.064 23 A N 1.643 124.540 122.820 0.129 0.000 2.320 23 A HA 0.477 4.796 4.320 -0.001 0.000 0.287 23 A C 0.549 178.080 177.584 -0.089 0.000 1.181 23 A CA -0.064 51.972 52.037 -0.001 0.000 0.831 23 A CB 0.814 19.784 19.000 -0.050 0.000 1.102 23 A HN 0.481 nan 8.150 nan 0.000 0.513 24 V N 0.504 120.298 119.914 -0.201 0.000 3.276 24 V HA 0.659 4.779 4.120 -0.001 0.000 0.319 24 V C 0.562 176.497 176.094 -0.264 0.000 1.427 24 V CA 0.374 62.552 62.300 -0.204 0.000 1.102 24 V CB -0.793 30.905 31.823 -0.207 0.000 1.020 24 V HN 1.464 nan 8.190 nan 0.000 0.456 28 N N 1.387 119.803 118.700 -0.472 0.000 2.192 28 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 28 N C 0.988 176.383 175.510 -0.191 0.000 1.013 28 N CA 2.343 55.244 53.050 -0.249 0.000 0.863 28 N CB -0.282 38.069 38.487 -0.227 0.000 0.990 28 N HN 0.751 nan 8.380 nan 0.000 0.430 29 D N -1.943 118.318 120.400 -0.232 0.000 2.339 29 D HA 0.165 4.805 4.640 -0.001 0.000 0.217 29 D C 1.289 177.490 176.300 -0.166 0.000 1.050 29 D CA 0.589 54.484 54.000 -0.174 0.000 0.856 29 D CB -0.575 40.121 40.800 -0.173 0.000 0.922 29 D HN 0.249 nan 8.370 nan 0.000 0.518 30 G N 1.201 109.905 108.800 -0.159 0.000 2.184 30 G HA2 -0.474 3.485 3.960 -0.001 0.000 0.264 30 G HA3 -0.474 3.485 3.960 -0.001 0.000 0.264 30 G C 1.167 175.959 174.900 -0.180 0.000 0.975 30 G CA 0.582 45.605 45.100 -0.128 0.000 0.642 30 G HN 0.541 nan 8.290 nan 0.000 0.536 31 R N -0.569 119.752 120.500 -0.299 0.000 2.066 31 R HA 0.196 4.536 4.340 -0.001 0.000 0.232 31 R C 0.453 176.396 176.300 -0.595 0.000 1.131 31 R CA 1.223 56.999 56.100 -0.541 0.000 0.955 31 R CB -0.119 29.679 30.300 -0.837 0.000 0.851 31 R HN 0.330 nan 8.270 nan 0.000 0.432 32 F N 0.770 120.714 119.950 -0.010 0.000 2.469 32 F HA 0.443 4.969 4.527 -0.000 0.000 0.332 32 F C -0.400 175.524 175.800 0.206 0.000 1.103 32 F CA -0.967 57.106 58.000 0.121 0.000 0.979 32 F CB 1.599 40.747 39.000 0.246 0.000 1.137 32 F HN -0.150 nan 8.300 nan 0.000 0.463 33 L N 2.264 123.628 121.223 0.234 0.000 2.342 33 L HA 0.582 4.922 4.340 -0.001 0.000 0.271 33 L C -0.439 176.143 176.870 -0.479 0.000 1.008 33 L CA -1.080 53.697 54.840 -0.106 0.000 0.818 33 L CB 2.040 43.928 42.059 -0.286 0.000 1.296 33 L HN 0.533 nan 8.230 nan 0.000 0.427 34 K N 1.549 121.372 120.400 -0.962 0.000 2.185 34 K HA 0.571 4.891 4.320 -0.001 0.000 0.269 34 K C -1.464 174.595 176.600 -0.901 0.000 0.987 34 K CA -0.469 55.036 56.287 -1.304 0.000 0.865 34 K CB 0.963 32.175 32.500 -2.146 0.000 1.090 34 K HN 0.279 nan 8.250 nan 0.000 0.450 35 F N 1.403 121.168 119.950 -0.308 0.000 2.432 35 F HA 0.169 4.695 4.527 -0.001 0.000 0.329 35 F C 0.764 176.465 175.800 -0.165 0.000 1.076 35 F CA -1.092 56.803 58.000 -0.175 0.000 1.018 35 F CB 1.025 39.989 39.000 -0.060 0.000 1.201 35 F HN 0.529 nan 8.300 nan 0.000 0.489 36 D N 2.314 122.771 120.400 0.096 0.000 2.994 36 D HA 0.230 4.870 4.640 -0.001 0.000 0.240 36 D C -0.622 175.786 176.300 0.179 0.000 1.195 36 D CA 0.371 54.416 54.000 0.076 0.000 0.957 36 D CB -0.755 40.059 40.800 0.024 0.000 1.105 36 D HN 0.335 nan 8.370 nan 0.000 0.477 37 I N 1.499 122.228 120.570 0.266 0.000 2.466 37 I HA 0.159 4.329 4.170 -0.001 0.000 0.279 37 I C 0.224 176.459 176.117 0.197 0.000 1.033 37 I CA -0.784 60.631 61.300 0.192 0.000 1.123 37 I CB 1.527 39.616 38.000 0.149 0.000 1.237 37 I HN -0.013 nan 8.210 nan 0.000 0.460 38 E N 6.946 127.197 120.200 0.086 0.000 2.290 38 E HA 0.238 4.587 4.350 -0.001 0.000 0.277 38 E C 0.540 177.091 176.600 -0.082 0.000 1.035 38 E CA -0.141 56.174 56.400 -0.142 0.000 0.873 38 E CB 0.940 30.521 29.700 -0.199 0.000 1.029 38 E HN 0.761 nan 8.360 nan 0.000 0.419 39 I N 1.025 121.535 120.570 -0.100 0.000 4.338 39 I HA 0.534 4.704 4.170 -0.001 0.000 0.329 39 I C 0.343 176.444 176.117 -0.027 0.000 1.378 39 I CA -0.456 60.828 61.300 -0.026 0.000 1.170 39 I CB 1.011 39.025 38.000 0.024 0.000 1.206 39 I HN 0.441 nan 8.210 nan 0.000 0.432 40 G N 1.150 109.905 108.800 -0.076 0.000 2.547 40 G HA2 0.622 4.582 3.960 -0.001 0.000 0.291 40 G HA3 0.622 4.582 3.960 -0.001 0.000 0.291 40 G C -2.018 172.831 174.900 -0.086 0.000 1.471 40 G CA -0.798 44.274 45.100 -0.046 0.000 0.798 40 G HN 0.216 nan 8.290 nan 0.000 0.504 41 R N -0.549 119.920 120.500 -0.051 0.000 2.680 41 R HA 0.708 5.048 4.340 -0.001 0.000 0.269 41 R C -0.470 175.813 176.300 -0.028 0.000 1.026 41 R CA -0.101 55.966 56.100 -0.054 0.000 0.889 41 R CB 2.082 32.343 30.300 -0.065 0.000 1.241 41 R HN 1.295 nan 8.270 nan 0.000 0.463 42 G N -0.318 108.468 108.800 -0.024 0.000 2.749 42 G HA2 0.245 4.204 3.960 -0.001 0.000 0.300 42 G HA3 0.245 4.204 3.960 -0.001 0.000 0.300 42 G C -0.054 174.797 174.900 -0.082 0.000 1.352 42 G CA -0.418 44.663 45.100 -0.030 0.000 0.789 42 G HN 0.480 nan 8.290 nan 0.000 0.509 43 S N -0.812 114.781 115.700 -0.178 0.000 2.383 43 S HA -0.057 4.412 4.470 -0.001 0.000 0.229 43 S C 1.416 175.767 174.600 -0.416 0.000 1.030 43 S CA 1.682 59.644 58.200 -0.397 0.000 1.002 43 S CB -0.285 62.480 63.200 -0.725 0.000 0.829 43 S HN 0.389 nan 8.310 nan 0.000 0.467 44 F N 1.256 121.204 119.950 -0.003 0.000 2.682 44 F HA 0.363 4.889 4.527 -0.001 0.000 0.308 44 F C 0.624 176.416 175.800 -0.014 0.000 1.093 44 F CA -0.325 57.673 58.000 -0.004 0.000 1.244 44 F CB 0.322 39.324 39.000 0.003 0.000 1.052 44 F HN 0.060 nan 8.300 nan 0.000 0.573 45 K N -0.866 119.607 120.400 0.122 0.000 2.532 45 K HA 0.706 5.026 4.320 -0.001 0.000 0.265 45 K C -1.187 175.426 176.600 0.021 0.000 0.948 45 K CA -0.708 55.624 56.287 0.075 0.000 0.842 45 K CB 2.137 34.684 32.500 0.078 0.000 1.392 45 K HN -0.204 nan 8.250 nan 0.000 0.436 46 T N 1.248 115.810 114.554 0.014 0.000 2.881 46 T HA 0.427 4.777 4.350 -0.001 0.000 0.290 46 T C -1.011 173.597 174.700 -0.153 0.000 1.000 46 T CA -0.734 61.300 62.100 -0.110 0.000 0.978 46 T CB 1.602 70.396 68.868 -0.124 0.000 0.997 46 T HN 0.396 nan 8.240 nan 0.000 0.443 47 V N 3.506 123.257 119.914 -0.271 0.000 2.495 47 V HA 0.587 4.707 4.120 -0.001 0.000 0.298 47 V C -1.229 174.702 176.094 -0.272 0.000 1.031 47 V CA -0.907 61.319 62.300 -0.123 0.000 0.871 47 V CB 0.859 32.661 31.823 -0.034 0.000 0.988 47 V HN 0.829 nan 8.190 nan 0.000 0.432 48 Y N 1.582 121.954 120.300 0.121 0.000 2.562 48 Y HA 0.535 5.084 4.550 -0.001 0.000 0.343 48 Y C 0.335 176.307 175.900 0.120 0.000 1.025 48 Y CA -1.030 57.121 58.100 0.085 0.000 1.082 48 Y CB 1.741 40.195 38.460 -0.010 0.000 1.264 48 Y HN 0.455 nan 8.280 nan 0.000 0.478 49 K N 0.620 121.199 120.400 0.299 0.000 2.237 49 K HA 0.581 4.901 4.320 -0.001 0.000 0.270 49 K C -0.052 176.737 176.600 0.314 0.000 1.015 49 K CA 0.004 56.474 56.287 0.304 0.000 0.949 49 K CB 0.511 33.198 32.500 0.310 0.000 0.976 49 K HN 0.935 nan 8.250 nan 0.000 0.472 50 G N 1.639 110.600 108.800 0.269 0.000 2.827 50 G HA2 0.594 4.554 3.960 -0.001 0.000 0.296 50 G HA3 0.594 4.554 3.960 -0.001 0.000 0.296 50 G C -2.105 172.880 174.900 0.142 0.000 1.362 50 G CA -0.663 44.443 45.100 0.010 0.000 0.809 50 G HN 0.493 nan 8.290 nan 0.000 0.522 51 L N -0.046 121.201 121.223 0.039 0.000 2.455 51 L HA 0.627 4.966 4.340 -0.001 0.000 0.264 51 L C -1.596 175.386 176.870 0.186 0.000 0.968 51 L CA -0.724 54.215 54.840 0.164 0.000 0.827 51 L CB 2.405 44.587 42.059 0.204 0.000 1.317 51 L HN 0.469 nan 8.230 nan 0.000 0.407 52 D N 1.922 122.413 120.400 0.153 0.000 2.365 52 D HA 0.172 4.811 4.640 -0.001 0.000 0.237 52 D C 1.058 177.313 176.300 -0.076 0.000 1.190 52 D CA 0.417 54.426 54.000 0.015 0.000 0.867 52 D CB 1.452 42.236 40.800 -0.028 0.000 1.050 52 D HN 0.747 nan 8.370 nan 0.000 0.491 53 T N 0.812 115.281 114.554 -0.142 0.000 2.995 53 T HA -0.098 4.251 4.350 -0.001 0.000 0.269 53 T C 1.491 176.120 174.700 -0.118 0.000 1.091 53 T CA 0.714 62.755 62.100 -0.099 0.000 1.128 53 T CB 0.076 68.884 68.868 -0.099 0.000 0.891 53 T HN 0.282 nan 8.240 nan 0.000 0.492 54 E N 0.922 121.011 120.200 -0.184 0.000 2.152 54 E HA -0.014 4.336 4.350 -0.001 0.000 0.192 54 E C 1.845 178.386 176.600 -0.099 0.000 0.983 54 E CA 1.353 57.662 56.400 -0.152 0.000 0.818 54 E CB -0.002 29.575 29.700 -0.205 0.000 0.758 54 E HN 0.592 nan 8.360 nan 0.000 0.467 55 T N -1.891 112.607 114.554 -0.093 0.000 2.969 55 T HA 0.070 4.420 4.350 -0.001 0.000 0.250 55 T C 0.405 175.091 174.700 -0.023 0.000 1.021 55 T CA 0.669 62.737 62.100 -0.053 0.000 1.003 55 T CB 0.612 69.445 68.868 -0.058 0.000 1.040 55 T HN 0.097 nan 8.240 nan 0.000 0.492 56 T N 0.319 114.863 114.554 -0.017 0.000 5.979 56 T HA -0.154 4.196 4.350 -0.001 0.000 0.273 56 T C 0.048 174.772 174.700 0.040 0.000 2.195 56 T CA 0.503 62.612 62.100 0.016 0.000 3.693 56 T CB -1.930 66.945 68.868 0.012 0.000 0.944 56 T HN 0.415 nan 8.240 nan 0.000 1.117 57 V N 1.929 121.863 119.914 0.034 0.000 2.509 57 V HA 0.367 4.486 4.120 -0.001 0.000 0.284 57 V C 0.610 176.761 176.094 0.094 0.000 1.047 57 V CA -0.540 61.794 62.300 0.057 0.000 0.952 57 V CB 1.256 33.106 31.823 0.046 0.000 0.988 57 V HN 0.379 nan 8.190 nan 0.000 0.469 58 E N 4.163 124.436 120.200 0.122 0.000 2.415 58 E HA 0.341 4.691 4.350 -0.001 0.000 0.262 58 E C -0.411 176.282 176.600 0.155 0.000 1.038 58 E CA 0.019 56.522 56.400 0.171 0.000 0.921 58 E CB 1.319 31.122 29.700 0.173 0.000 0.950 58 E HN 0.691 nan 8.360 nan 0.000 0.438 59 V N -1.637 118.386 119.914 0.181 0.000 3.141 59 V HA 0.812 4.932 4.120 -0.001 0.000 0.312 59 V C -0.483 175.703 176.094 0.152 0.000 1.157 59 V CA -1.237 61.160 62.300 0.162 0.000 1.041 59 V CB 1.688 33.606 31.823 0.158 0.000 1.071 59 V HN 0.694 nan 8.190 nan 0.000 0.441 60 A N 1.853 124.728 122.820 0.093 0.000 2.309 60 A HA 0.626 4.946 4.320 -0.001 0.000 0.298 60 A C -0.725 176.918 177.584 0.098 0.000 1.165 60 A CA -0.433 51.656 52.037 0.086 0.000 0.821 60 A CB 0.643 19.638 19.000 -0.009 0.000 1.102 60 A HN 1.305 nan 8.150 nan 0.000 0.500 61 W N 4.567 125.851 121.300 -0.027 0.000 2.338 61 W HA 0.466 5.126 4.660 -0.001 0.000 0.315 61 W C -1.328 175.186 176.519 -0.008 0.000 1.005 61 W CA -1.224 56.085 57.345 -0.059 0.000 1.380 61 W CB 1.069 30.523 29.460 -0.009 0.000 1.235 61 W HN 0.738 nan 8.180 nan 0.000 0.409 62 C N 6.632 125.901 119.300 -0.052 0.000 2.295 62 C HA 0.511 4.970 4.460 -0.001 0.000 0.331 62 C C -0.133 174.807 174.990 -0.083 0.000 1.280 62 C CA -0.106 58.911 59.018 -0.002 0.000 1.746 62 C CB 0.281 27.970 27.740 -0.085 0.000 2.328 62 C HN 0.654 nan 8.230 nan 0.000 0.521 63 E N 5.467 125.727 120.200 0.099 0.000 2.092 63 E HA 0.352 4.702 4.350 -0.001 0.000 0.271 63 E C -0.894 175.702 176.600 -0.006 0.000 0.919 63 E CA -0.175 56.250 56.400 0.041 0.000 0.760 63 E CB 1.224 31.067 29.700 0.237 0.000 1.106 63 E HN 0.663 nan 8.360 nan 0.000 0.408 64 L N 3.378 124.531 121.223 -0.118 0.000 2.276 64 L HA 0.170 4.509 4.340 -0.001 0.000 0.286 64 L C 0.428 177.258 176.870 -0.068 0.000 1.061 64 L CA -0.444 54.329 54.840 -0.113 0.000 0.807 64 L CB 0.835 42.710 42.059 -0.307 0.000 1.177 64 L HN 0.402 nan 8.230 nan 0.000 0.429 65 Q N 2.230 122.046 119.800 0.027 0.000 2.359 65 Q HA -0.077 4.262 4.340 -0.001 0.000 0.249 65 Q C 0.428 176.446 176.000 0.029 0.000 1.181 65 Q CA -0.080 55.753 55.803 0.050 0.000 0.897 65 Q CB 0.566 29.367 28.738 0.105 0.000 1.424 65 Q HN 0.509 nan 8.270 nan 0.000 0.478 66 D N 3.022 123.412 120.400 -0.016 0.000 2.149 66 D HA -0.229 4.410 4.640 -0.001 0.000 0.198 66 D C 1.819 178.126 176.300 0.012 0.000 0.990 66 D CA 1.591 55.572 54.000 -0.031 0.000 0.839 66 D CB 0.333 41.110 40.800 -0.038 0.000 0.948 66 D HN 0.572 nan 8.370 nan 0.000 0.460 67 R N 0.206 120.727 120.500 0.035 0.000 2.189 67 R HA -0.040 4.299 4.340 -0.001 0.000 0.223 67 R C 1.721 178.067 176.300 0.076 0.000 1.092 67 R CA 0.984 57.113 56.100 0.048 0.000 0.989 67 R CB -0.273 30.055 30.300 0.046 0.000 0.876 67 R HN 0.093 nan 8.270 nan 0.000 0.457 68 K N 0.782 121.249 120.400 0.112 0.000 2.366 68 K HA 0.147 4.467 4.320 -0.001 0.000 0.198 68 K C 0.393 177.086 176.600 0.156 0.000 1.044 68 K CA 0.262 56.660 56.287 0.185 0.000 0.973 68 K CB 0.094 32.794 32.500 0.334 0.000 0.767 68 K HN 0.178 nan 8.250 nan 0.000 0.475 69 L N 1.587 122.850 121.223 0.066 0.000 2.399 69 L HA 0.142 4.482 4.340 -0.001 0.000 0.266 69 L C 0.896 177.794 176.870 0.047 0.000 1.114 69 L CA -0.691 54.156 54.840 0.010 0.000 0.804 69 L CB 0.930 42.972 42.059 -0.029 0.000 1.146 69 L HN 0.100 nan 8.230 nan 0.000 0.451 70 T N -1.855 112.731 114.554 0.053 0.000 2.849 70 T HA 0.169 4.519 4.350 -0.001 0.000 0.284 70 T C 0.893 175.622 174.700 0.048 0.000 1.004 70 T CA -0.680 61.461 62.100 0.069 0.000 1.021 70 T CB 1.559 70.488 68.868 0.103 0.000 1.013 70 T HN 0.506 nan 8.240 nan 0.000 0.527 71 K N 0.626 121.053 120.400 0.044 0.000 2.063 71 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 71 K C 2.671 179.290 176.600 0.032 0.000 1.048 71 K CA 1.945 58.253 56.287 0.034 0.000 0.928 71 K CB -0.636 31.881 32.500 0.029 0.000 0.713 71 K HN 0.772 nan 8.250 nan 0.000 0.442 72 S N -0.049 115.669 115.700 0.032 0.000 2.406 72 S HA -0.114 4.355 4.470 -0.001 0.000 0.228 72 S C 1.795 176.403 174.600 0.012 0.000 1.020 72 S CA 1.054 59.266 58.200 0.020 0.000 0.965 72 S CB -0.203 63.009 63.200 0.020 0.000 0.798 72 S HN 0.333 nan 8.310 nan 0.000 0.488 73 E N 1.079 121.290 120.200 0.018 0.000 2.072 73 E HA -0.057 4.293 4.350 -0.001 0.000 0.191 73 E C 2.535 179.201 176.600 0.110 0.000 0.985 73 E CA 0.976 57.385 56.400 0.015 0.000 0.801 73 E CB -0.119 29.578 29.700 -0.004 0.000 0.750 73 E HN 0.517 nan 8.360 nan 0.000 0.452 74 R N 0.572 121.131 120.500 0.098 0.000 2.091 74 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 74 R C 2.503 178.867 176.300 0.107 0.000 1.136 74 R CA 1.599 57.765 56.100 0.110 0.000 0.959 74 R CB -0.243 30.084 30.300 0.045 0.000 0.856 74 R HN 0.254 nan 8.270 nan 0.000 0.437 75 Q N 0.592 120.427 119.800 0.059 0.000 2.083 75 Q HA -0.201 4.138 4.340 -0.001 0.000 0.198 75 Q C 2.126 178.142 176.000 0.026 0.000 0.969 75 Q CA 1.348 57.173 55.803 0.038 0.000 0.838 75 Q CB 0.027 28.776 28.738 0.018 0.000 0.900 75 Q HN 0.015 nan 8.270 nan 0.000 0.436 76 R N 0.159 120.658 120.500 -0.003 0.000 2.083 76 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 76 R C 1.849 178.091 176.300 -0.096 0.000 1.137 76 R CA 1.935 57.992 56.100 -0.072 0.000 0.951 76 R CB -1.118 29.099 30.300 -0.138 0.000 0.851 76 R HN 0.362 nan 8.270 nan 0.000 0.434 77 F N 1.324 121.225 119.950 -0.081 0.000 2.091 77 F HA -0.290 4.237 4.527 -0.001 0.000 0.299 77 F C 2.311 178.064 175.800 -0.079 0.000 1.103 77 F CA 2.366 60.313 58.000 -0.090 0.000 1.228 77 F CB -0.239 38.711 39.000 -0.083 0.000 0.984 77 F HN 0.227 nan 8.300 nan 0.000 0.477 78 K N 0.275 120.783 120.400 0.179 0.000 2.097 78 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 78 K C 1.633 178.254 176.600 0.036 0.000 1.050 78 K CA 1.860 58.207 56.287 0.100 0.000 0.938 78 K CB -0.534 32.010 32.500 0.073 0.000 0.718 78 K HN 0.272 nan 8.250 nan 0.000 0.442 79 E N 1.086 121.287 120.200 0.003 0.000 2.051 79 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 79 E C 2.094 178.649 176.600 -0.075 0.000 0.991 79 E CA 1.568 57.949 56.400 -0.032 0.000 0.799 79 E CB -0.018 29.658 29.700 -0.040 0.000 0.748 79 E HN 0.453 nan 8.360 nan 0.000 0.449 80 E N 0.664 120.793 120.200 -0.118 0.000 2.051 80 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 80 E C 2.156 178.602 176.600 -0.257 0.000 0.991 80 E CA 0.833 57.117 56.400 -0.193 0.000 0.799 80 E CB -0.160 29.381 29.700 -0.264 0.000 0.748 80 E HN 0.225 nan 8.360 nan 0.000 0.449 81 A N 1.605 124.294 122.820 -0.218 0.000 1.948 81 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 81 A C 1.470 178.928 177.584 -0.211 0.000 1.177 81 A CA 1.145 52.977 52.037 -0.343 0.000 0.636 81 A CB -0.493 18.521 19.000 0.023 0.000 0.815 81 A HN 0.308 nan 8.150 nan 0.000 0.449 85 K N 1.343 121.732 120.400 -0.018 0.000 2.211 85 K HA -0.045 4.275 4.320 -0.001 0.000 0.204 85 K C 1.800 178.474 176.600 0.123 0.000 1.047 85 K CA 1.614 58.005 56.287 0.175 0.000 0.935 85 K CB -0.167 32.458 32.500 0.208 0.000 0.728 85 K HN 0.424 nan 8.250 nan 0.000 0.452 86 G N 0.588 109.433 108.800 0.075 0.000 2.712 86 G HA2 0.018 3.978 3.960 -0.001 0.000 0.212 86 G HA3 0.018 3.978 3.960 -0.001 0.000 0.212 86 G C 0.441 175.406 174.900 0.109 0.000 1.142 86 G CA -0.178 44.972 45.100 0.083 0.000 0.789 86 G HN 0.032 nan 8.290 nan 0.000 0.535 87 L N 0.726 122.019 121.223 0.118 0.000 2.380 87 L HA 0.345 4.685 4.340 -0.001 0.000 0.273 87 L C -0.073 176.900 176.870 0.171 0.000 1.138 87 L CA 0.105 55.073 54.840 0.214 0.000 0.832 87 L CB 1.008 43.206 42.059 0.232 0.000 1.124 87 L HN 0.167 nan 8.230 nan 0.000 0.454 88 Q N 3.479 123.388 119.800 0.180 0.000 2.263 88 Q HA 0.422 4.762 4.340 -0.001 0.000 0.262 88 Q C -1.346 174.524 176.000 -0.216 0.000 0.984 88 Q CA -0.626 55.182 55.803 0.009 0.000 0.813 88 Q CB 2.686 31.439 28.738 0.024 0.000 1.299 88 Q HN 0.511 nan 8.270 nan 0.000 0.428 89 H N 2.386 121.196 119.070 -0.434 0.000 3.085 89 H HA 0.199 4.755 4.556 -0.000 0.000 0.356 89 H C -2.434 172.705 175.328 -0.314 0.000 1.178 89 H CA -1.618 54.056 56.048 -0.622 0.000 1.214 89 H CB 2.427 31.380 29.762 -1.347 0.000 1.881 89 H HN 0.271 nan 8.280 nan 0.000 0.538 90 P HA -0.057 nan 4.420 nan 0.000 0.219 90 P C 0.412 177.682 177.300 -0.050 0.000 1.146 90 P CA 1.099 64.038 63.100 -0.268 0.000 0.808 90 P CB 0.382 31.872 31.700 -0.349 0.000 0.779 91 N N -0.940 117.881 118.700 0.202 0.000 2.275 91 N HA 0.130 4.869 4.740 -0.001 0.000 0.236 91 N C -0.297 175.282 175.510 0.115 0.000 1.154 91 N CA 0.128 53.274 53.050 0.161 0.000 0.866 91 N CB 0.922 39.511 38.487 0.170 0.000 1.093 91 N HN 0.133 nan 8.380 nan 0.000 0.515 92 I N 1.348 121.978 120.570 0.100 0.000 2.498 92 I HA 0.278 4.448 4.170 -0.001 0.000 0.290 92 I C 0.399 176.540 176.117 0.041 0.000 1.032 92 I CA -0.851 60.494 61.300 0.076 0.000 1.073 92 I CB 1.995 40.049 38.000 0.090 0.000 1.251 92 I HN -0.340 nan 8.210 nan 0.000 0.426 93 V N 5.868 125.808 119.914 0.044 0.000 2.599 93 V HA 0.034 4.153 4.120 -0.001 0.000 0.300 93 V C 0.874 176.930 176.094 -0.063 0.000 1.034 93 V CA -0.192 62.089 62.300 -0.031 0.000 1.115 93 V CB 0.296 32.067 31.823 -0.085 0.000 0.934 93 V HN 0.668 nan 8.190 nan 0.000 0.485 94 R N 3.832 124.239 120.500 -0.156 0.000 2.537 94 R HA 0.199 4.539 4.340 -0.001 0.000 0.280 94 R C -0.906 175.125 176.300 -0.449 0.000 1.058 94 R CA 0.107 56.028 56.100 -0.299 0.000 1.057 94 R CB 0.120 30.147 30.300 -0.454 0.000 0.973 94 R HN 0.547 nan 8.270 nan 0.000 0.438 95 F N 5.367 125.045 119.950 -0.453 0.000 2.402 95 F HA 0.262 4.789 4.527 -0.001 0.000 0.355 95 F C -0.451 175.145 175.800 -0.341 0.000 1.123 95 F CA -0.461 57.332 58.000 -0.345 0.000 1.021 95 F CB 0.826 39.736 39.000 -0.151 0.000 1.160 95 F HN 0.647 nan 8.300 nan 0.000 0.451 96 Y N 1.908 122.071 120.300 -0.230 0.000 2.301 96 Y HA 0.222 4.772 4.550 -0.001 0.000 0.295 96 Y C 0.614 176.529 175.900 0.026 0.000 1.126 96 Y CA 0.255 58.322 58.100 -0.054 0.000 1.154 96 Y CB 0.141 38.528 38.460 -0.122 0.000 1.075 96 Y HN 0.487 nan 8.280 nan 0.000 0.534 97 D N -2.266 118.100 120.400 -0.056 0.000 2.755 97 D HA 0.344 4.983 4.640 -0.001 0.000 0.277 97 D C -1.556 174.766 176.300 0.037 0.000 1.261 97 D CA -0.350 53.751 54.000 0.169 0.000 0.759 97 D CB 1.643 42.626 40.800 0.306 0.000 1.279 97 D HN -0.134 nan 8.370 nan 0.000 0.420 98 S N 0.195 116.048 115.700 0.256 0.000 2.537 98 S HA 0.875 5.345 4.470 -0.001 0.000 0.270 98 S C -1.963 172.796 174.600 0.264 0.000 1.142 98 S CA -0.542 57.682 58.200 0.040 0.000 0.870 98 S CB 0.598 63.880 63.200 0.138 0.000 1.112 98 S HN 0.520 nan 8.310 nan 0.000 0.466 99 W N 1.458 122.683 121.300 -0.124 0.000 2.989 99 W HA 0.648 5.308 4.660 -0.000 0.000 0.344 99 W C -1.614 174.847 176.519 -0.097 0.000 1.233 99 W CA -0.865 56.431 57.345 -0.081 0.000 1.187 99 W CB -0.005 29.416 29.460 -0.065 0.000 1.443 99 W HN 0.547 nan 8.180 nan 0.000 0.573 100 E N 1.572 121.840 120.200 0.114 0.000 2.283 100 E HA 0.480 4.830 4.350 -0.001 0.000 0.278 100 E C -0.702 175.988 176.600 0.149 0.000 1.027 100 E CA -0.406 56.009 56.400 0.026 0.000 0.843 100 E CB 1.811 31.541 29.700 0.051 0.000 1.062 100 E HN 0.414 nan 8.360 nan 0.000 0.401 101 S N 1.378 117.108 115.700 0.050 0.000 2.588 101 S HA 0.603 5.072 4.470 -0.001 0.000 0.275 101 S C -1.066 173.588 174.600 0.089 0.000 1.130 101 S CA -0.582 57.704 58.200 0.143 0.000 0.855 101 S CB 1.729 65.017 63.200 0.147 0.000 1.116 101 S HN 0.565 nan 8.310 nan 0.000 0.472 102 T N -0.689 113.928 114.554 0.105 0.000 2.896 102 T HA 0.812 5.161 4.350 -0.001 0.000 0.297 102 T C -1.267 173.474 174.700 0.069 0.000 1.108 102 T CA -0.761 61.382 62.100 0.071 0.000 1.004 102 T CB 1.343 70.243 68.868 0.053 0.000 1.159 102 T HN 1.122 nan 8.240 nan 0.000 0.499 103 V N 2.440 122.383 119.914 0.047 0.000 2.817 103 V HA 0.525 4.644 4.120 -0.001 0.000 0.303 103 V C 0.110 176.218 176.094 0.023 0.000 1.151 103 V CA -0.496 61.822 62.300 0.029 0.000 0.929 103 V CB 1.217 33.046 31.823 0.010 0.000 1.030 103 V HN 1.268 nan 8.190 nan 0.000 0.427 104 K N 3.698 124.109 120.400 0.018 0.000 1.770 104 K HA -0.276 4.043 4.320 -0.001 0.000 0.116 104 K C 1.053 177.666 176.600 0.022 0.000 1.151 104 K CA 1.849 58.146 56.287 0.017 0.000 0.383 104 K CB -1.419 31.090 32.500 0.014 0.000 0.607 104 K HN 1.173 nan 8.250 nan 0.000 0.907 105 G N 1.674 110.488 108.800 0.022 0.000 3.141 105 G HA2 0.019 3.978 3.960 -0.001 0.000 0.218 105 G HA3 0.019 3.978 3.960 -0.001 0.000 0.218 105 G C -0.179 174.737 174.900 0.027 0.000 1.170 105 G CA -0.029 45.085 45.100 0.024 0.000 0.769 105 G HN 0.086 nan 8.290 nan 0.000 0.546 106 K N 1.166 121.585 120.400 0.031 0.000 2.265 106 K HA 0.301 4.621 4.320 -0.001 0.000 0.267 106 K C -0.677 175.943 176.600 0.034 0.000 0.994 106 K CA -0.556 55.753 56.287 0.035 0.000 0.860 106 K CB 2.441 34.967 32.500 0.044 0.000 1.099 106 K HN 0.067 nan 8.250 nan 0.000 0.448 107 K N 2.546 122.963 120.400 0.027 0.000 2.156 107 K HA 0.339 4.658 4.320 -0.001 0.000 0.271 107 K C -0.401 176.200 176.600 0.002 0.000 0.995 107 K CA -0.470 55.828 56.287 0.019 0.000 0.890 107 K CB 0.729 33.238 32.500 0.016 0.000 1.073 107 K HN 0.871 nan 8.250 nan 0.000 0.454 108 C N 2.177 121.465 119.300 -0.020 0.000 3.236 108 C HA 0.653 5.113 4.460 -0.001 0.000 0.312 108 C C -0.482 174.419 174.990 -0.148 0.000 1.374 108 C CA -1.233 57.744 59.018 -0.068 0.000 1.455 108 C CB 0.125 27.839 27.740 -0.042 0.000 1.834 108 C HN 0.788 nan 8.230 nan 0.000 0.460 109 I N 2.140 122.569 120.570 -0.234 0.000 2.336 109 I HA 0.443 4.612 4.170 -0.001 0.000 0.292 109 I C -0.169 175.658 176.117 -0.483 0.000 0.991 109 I CA -0.398 60.690 61.300 -0.353 0.000 1.227 109 I CB 1.585 39.345 38.000 -0.400 0.000 1.366 109 I HN 0.535 nan 8.210 nan 0.000 0.466 110 V N 7.672 127.122 119.914 -0.774 0.000 2.509 110 V HA 0.380 4.499 4.120 -0.001 0.000 0.284 110 V C 0.070 175.547 176.094 -1.028 0.000 1.047 110 V CA -0.435 61.207 62.300 -1.096 0.000 0.952 110 V CB 1.396 32.052 31.823 -1.944 0.000 0.988 110 V HN 0.448 nan 8.190 nan 0.000 0.469 111 L N 5.285 126.028 121.223 -0.799 0.000 2.362 111 L HA 0.680 5.020 4.340 -0.001 0.000 0.275 111 L C -0.728 175.683 176.870 -0.765 0.000 0.998 111 L CA -0.786 53.642 54.840 -0.688 0.000 0.820 111 L CB 1.943 43.770 42.059 -0.387 0.000 1.270 111 L HN 0.284 nan 8.230 nan 0.000 0.415 112 V N 1.575 120.987 119.914 -0.837 0.000 2.417 112 V HA 0.663 4.783 4.120 -0.001 0.000 0.291 112 V C 0.250 176.005 176.094 -0.566 0.000 1.024 112 V CA -0.241 61.666 62.300 -0.655 0.000 0.861 112 V CB 1.798 33.112 31.823 -0.848 0.000 0.985 112 V HN 0.968 nan 8.190 nan 0.000 0.436 113 T N 0.499 114.859 114.554 -0.324 0.000 2.887 113 T HA 0.547 4.896 4.350 -0.001 0.000 0.292 113 T C -0.393 174.294 174.700 -0.021 0.000 1.087 113 T CA -0.807 61.117 62.100 -0.294 0.000 1.009 113 T CB 1.810 70.485 68.868 -0.321 0.000 1.203 113 T HN 0.655 nan 8.240 nan 0.000 0.518 114 E N 0.616 120.769 120.200 -0.078 0.000 2.480 114 E HA 0.178 4.527 4.350 -0.001 0.000 0.258 114 E C -0.257 176.336 176.600 -0.012 0.000 0.984 114 E CA -0.554 55.902 56.400 0.093 0.000 0.930 114 E CB 0.381 30.063 29.700 -0.029 0.000 0.936 114 E HN 0.529 nan 8.360 nan 0.000 0.466 118 S N 1.151 116.929 115.700 0.131 0.000 2.749 118 S HA 0.686 5.155 4.470 -0.001 0.000 0.246 118 S C 1.180 175.884 174.600 0.172 0.000 1.023 118 S CA 0.046 58.336 58.200 0.149 0.000 1.012 118 S CB 0.680 63.971 63.200 0.152 0.000 0.942 118 S HN 1.454 nan 8.310 nan 0.000 0.531 119 G N 1.970 110.874 108.800 0.174 0.000 2.615 119 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.218 119 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.218 119 G C -0.189 174.786 174.900 0.125 0.000 1.339 119 G CA -0.356 44.838 45.100 0.157 0.000 0.884 119 G HN 0.874 nan 8.290 nan 0.000 0.559 120 T N -2.541 112.024 114.554 0.019 0.000 2.831 120 T HA 0.701 5.051 4.350 -0.001 0.000 0.287 120 T C 1.677 176.338 174.700 -0.065 0.000 1.070 120 T CA -0.055 61.948 62.100 -0.161 0.000 1.010 120 T CB 1.434 70.100 68.868 -0.337 0.000 1.264 120 T HN 0.935 nan 8.240 nan 0.000 0.532 121 L N 0.290 121.425 121.223 -0.147 0.000 2.131 121 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 121 L C 2.907 179.830 176.870 0.089 0.000 1.092 121 L CA 1.524 56.347 54.840 -0.028 0.000 0.759 121 L CB -0.574 41.441 42.059 -0.073 0.000 0.903 121 L HN 0.801 nan 8.230 nan 0.000 0.435 122 K N 0.356 120.763 120.400 0.012 0.000 2.026 122 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 122 K C 2.199 178.842 176.600 0.072 0.000 1.048 122 K CA 2.043 58.354 56.287 0.039 0.000 0.929 122 K CB -0.105 32.383 32.500 -0.021 0.000 0.713 122 K HN 0.413 nan 8.250 nan 0.000 0.439 123 T N -1.859 112.732 114.554 0.061 0.000 2.867 123 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 123 T C 1.907 176.673 174.700 0.110 0.000 1.057 123 T CA 0.976 63.110 62.100 0.057 0.000 1.136 123 T CB -0.577 68.316 68.868 0.042 0.000 0.874 123 T HN 0.408 nan 8.240 nan 0.000 0.466 124 Y N 1.832 122.196 120.300 0.105 0.000 2.145 124 Y HA 0.049 4.598 4.550 -0.001 0.000 0.286 124 Y C 2.146 178.198 175.900 0.252 0.000 1.145 124 Y CA 1.247 59.512 58.100 0.275 0.000 1.148 124 Y CB -0.323 38.363 38.460 0.376 0.000 0.981 124 Y HN 0.134 nan 8.280 nan 0.000 0.507 125 L N 0.077 121.547 121.223 0.412 0.000 2.046 125 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 125 L C 2.371 179.301 176.870 0.101 0.000 1.077 125 L CA 1.617 56.621 54.840 0.274 0.000 0.747 125 L CB -0.499 41.696 42.059 0.227 0.000 0.896 125 L HN 0.160 nan 8.230 nan 0.000 0.432 126 K N -0.203 120.224 120.400 0.045 0.000 2.057 126 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 126 K C 2.263 178.793 176.600 -0.118 0.000 1.049 126 K CA 1.531 57.803 56.287 -0.025 0.000 0.931 126 K CB -0.168 32.315 32.500 -0.029 0.000 0.714 126 K HN 0.180 nan 8.250 nan 0.000 0.440 127 R N -0.023 120.325 120.500 -0.254 0.000 2.075 127 R HA -0.049 4.291 4.340 -0.001 0.000 0.226 127 R C 1.314 177.246 176.300 -0.614 0.000 1.114 127 R CA 1.341 57.117 56.100 -0.541 0.000 0.972 127 R CB 0.052 29.814 30.300 -0.896 0.000 0.869 127 R HN 0.083 nan 8.270 nan 0.000 0.437 128 F N 0.534 120.376 119.950 -0.180 0.000 2.721 128 F HA 0.327 4.854 4.527 -0.000 0.000 0.301 128 F C 0.879 176.626 175.800 -0.089 0.000 1.096 128 F CA -0.231 57.651 58.000 -0.197 0.000 1.308 128 F CB 0.802 39.544 39.000 -0.430 0.000 1.086 128 F HN -0.075 nan 8.300 nan 0.000 0.587 129 K N -1.136 119.310 120.400 0.077 0.000 3.695 129 K HA -0.202 4.117 4.320 -0.001 0.000 0.416 129 K C 0.146 176.805 176.600 0.098 0.000 0.459 129 K CA 1.277 57.605 56.287 0.068 0.000 1.825 129 K CB -1.714 30.813 32.500 0.046 0.000 0.891 129 K HN 0.247 nan 8.250 nan 0.000 0.469 133 I N 2.661 123.224 120.570 -0.011 0.000 2.248 133 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 133 I C 2.240 178.347 176.117 -0.017 0.000 1.107 133 I CA 2.013 63.327 61.300 0.024 0.000 1.373 133 I CB -0.090 37.940 38.000 0.050 0.000 1.055 133 I HN 0.745 nan 8.210 nan 0.000 0.418 134 K N -0.387 119.968 120.400 -0.076 0.000 2.097 134 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 134 K C 1.939 178.426 176.600 -0.188 0.000 1.049 134 K CA 1.848 58.059 56.287 -0.127 0.000 0.933 134 K CB -0.070 32.355 32.500 -0.124 0.000 0.717 134 K HN 0.287 nan 8.250 nan 0.000 0.442 135 V N 1.535 121.298 119.914 -0.251 0.000 2.323 135 V HA -0.214 3.906 4.120 -0.001 0.000 0.244 135 V C 2.275 178.163 176.094 -0.343 0.000 1.041 135 V CA 1.558 63.559 62.300 -0.497 0.000 1.025 135 V CB -0.391 31.063 31.823 -0.614 0.000 0.656 135 V HN 0.381 nan 8.190 nan 0.000 0.451 136 L N 0.168 121.323 121.223 -0.114 0.000 1.990 136 L HA -0.255 4.084 4.340 -0.001 0.000 0.213 136 L C 2.784 179.770 176.870 0.193 0.000 1.072 136 L CA 2.235 57.119 54.840 0.073 0.000 0.755 136 L CB -0.369 41.753 42.059 0.106 0.000 0.889 136 L HN 0.234 nan 8.230 nan 0.000 0.432 137 R N -0.900 119.680 120.500 0.133 0.000 2.083 137 R HA -0.217 4.123 4.340 -0.001 0.000 0.237 137 R C 2.510 178.928 176.300 0.197 0.000 1.137 137 R CA 1.963 58.118 56.100 0.092 0.000 0.951 137 R CB -0.492 29.573 30.300 -0.391 0.000 0.851 137 R HN 0.477 nan 8.270 nan 0.000 0.434 138 S N -0.412 115.316 115.700 0.045 0.000 2.356 138 S HA -0.136 4.334 4.470 -0.001 0.000 0.223 138 S C 1.654 176.413 174.600 0.266 0.000 1.032 138 S CA 1.164 59.412 58.200 0.080 0.000 1.005 138 S CB -0.320 62.839 63.200 -0.070 0.000 0.867 138 S HN 0.536 nan 8.310 nan 0.000 0.449 139 W N 1.324 122.659 121.300 0.059 0.000 2.381 139 W HA 0.051 4.710 4.660 -0.001 0.000 0.301 139 W C 2.870 179.449 176.519 0.101 0.000 1.205 139 W CA -0.327 57.041 57.345 0.039 0.000 1.285 139 W CB -1.703 27.737 29.460 -0.033 0.000 1.133 139 W HN 0.360 nan 8.180 nan 0.000 0.521 140 C N -0.580 118.978 119.300 0.430 0.000 2.425 140 C HA -0.157 4.303 4.460 -0.001 0.000 0.277 140 C C 2.805 177.920 174.990 0.209 0.000 1.280 140 C CA 1.031 60.322 59.018 0.456 0.000 1.744 140 C CB -1.203 26.945 27.740 0.681 0.000 1.989 140 C HN 0.329 nan 8.230 nan 0.000 0.491 141 R N 0.643 121.229 120.500 0.142 0.000 2.096 141 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 141 R C 2.207 178.468 176.300 -0.065 0.000 1.127 141 R CA 1.601 57.610 56.100 -0.153 0.000 0.968 141 R CB -0.255 30.079 30.300 0.056 0.000 0.861 141 R HN 0.630 nan 8.270 nan 0.000 0.440 142 Q N 0.040 119.881 119.800 0.069 0.000 2.079 142 Q HA -0.115 4.225 4.340 -0.001 0.000 0.200 142 Q C 2.185 178.200 176.000 0.024 0.000 0.974 142 Q CA 1.570 57.413 55.803 0.066 0.000 0.840 142 Q CB -0.042 28.766 28.738 0.116 0.000 0.898 142 Q HN 0.412 nan 8.270 nan 0.000 0.430 143 I N 0.607 121.206 120.570 0.047 0.000 2.208 143 I HA -0.310 3.860 4.170 -0.001 0.000 0.245 143 I C 2.095 178.160 176.117 -0.086 0.000 1.097 143 I CA 1.175 62.495 61.300 0.033 0.000 1.363 143 I CB -0.277 37.831 38.000 0.181 0.000 1.051 143 I HN 0.213 nan 8.210 nan 0.000 0.413 144 L N 0.373 121.471 121.223 -0.208 0.000 2.083 144 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 144 L C 2.556 179.272 176.870 -0.257 0.000 1.083 144 L CA 1.401 56.006 54.840 -0.391 0.000 0.752 144 L CB -0.574 41.119 42.059 -0.610 0.000 0.899 144 L HN 0.197 nan 8.230 nan 0.000 0.433 145 K N 0.058 120.365 120.400 -0.156 0.000 2.057 145 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 145 K C 2.183 178.692 176.600 -0.152 0.000 1.049 145 K CA 1.314 57.559 56.287 -0.071 0.000 0.931 145 K CB -0.488 32.046 32.500 0.056 0.000 0.714 145 K HN 0.388 nan 8.250 nan 0.000 0.440 146 G N 1.617 110.321 108.800 -0.159 0.000 2.418 146 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 146 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 146 G C 1.519 176.294 174.900 -0.209 0.000 1.158 146 G CA 0.561 45.511 45.100 -0.251 0.000 0.771 146 G HN 0.079 nan 8.290 nan 0.000 0.545 147 L N -0.179 120.896 121.223 -0.247 0.000 2.056 147 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 147 L C 2.976 179.500 176.870 -0.576 0.000 1.078 147 L CA 1.446 56.024 54.840 -0.436 0.000 0.749 147 L CB -0.521 41.264 42.059 -0.458 0.000 0.901 147 L HN 0.319 nan 8.230 nan 0.000 0.433 148 Q N -0.037 119.553 119.800 -0.349 0.000 2.112 148 Q HA -0.288 4.052 4.340 -0.001 0.000 0.206 148 Q C 2.246 178.179 176.000 -0.112 0.000 0.987 148 Q CA 2.152 57.837 55.803 -0.197 0.000 0.858 148 Q CB -0.226 28.450 28.738 -0.105 0.000 0.905 148 Q HN 0.414 nan 8.270 nan 0.000 0.420 149 F N 0.885 120.670 119.950 -0.276 0.000 2.069 149 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 149 F C 1.721 177.429 175.800 -0.153 0.000 1.113 149 F CA 1.649 59.504 58.000 -0.242 0.000 1.214 149 F CB -0.388 38.283 39.000 -0.550 0.000 0.978 149 F HN 0.065 nan 8.300 nan 0.000 0.474 150 L N -0.481 120.571 121.223 -0.285 0.000 2.046 150 L HA -0.266 4.074 4.340 -0.001 0.000 0.208 150 L C 2.492 179.295 176.870 -0.112 0.000 1.077 150 L CA 1.897 56.573 54.840 -0.273 0.000 0.747 150 L CB -1.167 40.855 42.059 -0.061 0.000 0.896 150 L HN 0.279 nan 8.230 nan 0.000 0.432 151 H N -1.187 117.796 119.070 -0.145 0.000 2.524 151 H HA -0.073 4.483 4.556 -0.001 0.000 0.282 151 H C 1.891 177.152 175.328 -0.112 0.000 1.016 151 H CA 1.187 57.176 56.048 -0.099 0.000 1.270 151 H CB 0.167 29.894 29.762 -0.058 0.000 1.394 151 H HN 0.432 nan 8.280 nan 0.000 0.568 152 T N -1.159 113.374 114.554 -0.035 0.000 3.122 152 T HA 0.117 4.466 4.350 -0.001 0.000 0.250 152 T C 0.923 175.542 174.700 -0.134 0.000 1.067 152 T CA -0.471 61.590 62.100 -0.064 0.000 0.966 152 T CB 0.210 69.056 68.868 -0.037 0.000 1.002 152 T HN -0.025 nan 8.240 nan 0.000 0.542 153 R N 2.916 123.285 120.500 -0.219 0.000 2.774 153 R HA 0.384 4.724 4.340 -0.001 0.000 0.269 153 R C 0.379 176.609 176.300 -0.117 0.000 1.068 153 R CA 0.052 56.020 56.100 -0.220 0.000 1.180 153 R CB -0.134 29.997 30.300 -0.283 0.000 1.077 153 R HN 0.503 nan 8.270 nan 0.000 0.513 154 T N -0.439 114.060 114.554 -0.092 0.000 2.833 154 T HA 0.484 4.834 4.350 -0.001 0.000 0.297 154 T C -1.833 172.833 174.700 -0.056 0.000 1.015 154 T CA -1.443 60.621 62.100 -0.060 0.000 0.963 154 T CB 1.343 70.186 68.868 -0.042 0.000 0.955 154 T HN 0.323 nan 8.240 nan 0.000 0.449 155 P HA 0.490 nan 4.420 nan 0.000 0.277 155 P C -2.918 174.343 177.300 -0.064 0.000 1.271 155 P CA -1.934 61.134 63.100 -0.053 0.000 0.795 155 P CB -0.515 31.156 31.700 -0.047 0.000 1.101 156 P HA 0.170 nan 4.420 nan 0.000 0.269 156 P C -0.375 176.900 177.300 -0.042 0.000 1.209 156 P CA 0.398 63.468 63.100 -0.050 0.000 0.776 156 P CB 0.278 31.950 31.700 -0.047 0.000 0.876 157 I N 3.565 124.115 120.570 -0.034 0.000 2.336 157 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 157 I C -0.013 176.147 176.117 0.072 0.000 0.991 157 I CA -0.647 60.641 61.300 -0.020 0.000 1.227 157 I CB 0.799 38.758 38.000 -0.068 0.000 1.366 157 I HN 0.058 nan 8.210 nan 0.000 0.466 158 I N 5.935 126.530 120.570 0.042 0.000 2.359 158 I HA 0.136 4.306 4.170 -0.001 0.000 0.294 158 I C 1.248 177.368 176.117 0.005 0.000 0.987 158 I CA -0.242 61.091 61.300 0.056 0.000 1.225 158 I CB 1.001 39.006 38.000 0.009 0.000 1.366 158 I HN 0.682 nan 8.210 nan 0.000 0.466 159 H N 7.354 126.426 119.070 0.003 0.000 2.299 159 H HA -0.061 4.495 4.556 -0.001 0.000 0.302 159 H C 0.731 175.979 175.328 -0.134 0.000 1.078 159 H CA 2.240 58.262 56.048 -0.044 0.000 1.323 159 H CB 0.568 30.332 29.762 0.003 0.000 1.381 159 H HN 0.645 nan 8.280 nan 0.000 0.498 160 R N -1.183 119.326 120.500 0.016 0.000 3.590 160 R HA -0.179 4.161 4.340 -0.001 0.000 0.463 160 R C -0.191 176.099 176.300 -0.017 0.000 0.657 160 R CA 1.408 57.398 56.100 -0.183 0.000 1.512 160 R CB -1.440 28.592 30.300 -0.447 0.000 2.154 160 R HN 0.360 nan 8.270 nan 0.000 0.409 161 D N 0.051 120.605 120.400 0.256 0.000 2.940 161 D HA 0.181 4.821 4.640 -0.001 0.000 0.366 161 D C -1.081 175.331 176.300 0.187 0.000 1.446 161 D CA -0.434 53.672 54.000 0.177 0.000 0.780 161 D CB 0.446 41.298 40.800 0.086 0.000 1.206 161 D HN 0.049 nan 8.370 nan 0.000 0.454 162 L N 2.112 123.348 121.223 0.021 0.000 2.455 162 L HA 0.295 4.634 4.340 -0.001 0.000 0.272 162 L C 0.046 176.883 176.870 -0.056 0.000 1.174 162 L CA 0.835 55.528 54.840 -0.245 0.000 0.869 162 L CB -0.008 41.918 42.059 -0.222 0.000 1.130 162 L HN 0.194 nan 8.230 nan 0.000 0.474 163 K N 2.584 122.939 120.400 -0.075 0.000 2.548 163 K HA 0.331 4.651 4.320 -0.001 0.000 0.282 163 K C 0.289 176.853 176.600 -0.060 0.000 1.006 163 K CA -0.798 55.479 56.287 -0.016 0.000 0.892 163 K CB 0.387 32.889 32.500 0.004 0.000 1.499 163 K HN 0.384 nan 8.250 nan 0.000 0.433 164 C N 0.996 120.287 119.300 -0.015 0.000 2.411 164 C HA -0.117 4.342 4.460 -0.001 0.000 0.279 164 C C 1.748 176.654 174.990 -0.141 0.000 1.288 164 C CA 1.742 60.727 59.018 -0.055 0.000 1.764 164 C CB -1.291 26.460 27.740 0.019 0.000 1.974 164 C HN 1.033 nan 8.230 nan 0.000 0.498 165 D N 1.201 121.520 120.400 -0.135 0.000 2.349 165 D HA -0.054 4.586 4.640 -0.001 0.000 0.224 165 D C 0.634 176.721 176.300 -0.355 0.000 1.029 165 D CA 0.666 54.542 54.000 -0.206 0.000 0.879 165 D CB -0.792 39.932 40.800 -0.127 0.000 0.906 165 D HN 0.653 nan 8.370 nan 0.000 0.528 166 N N 0.102 118.597 118.700 -0.342 0.000 2.299 166 N HA 0.156 4.896 4.740 -0.001 0.000 0.246 166 N C -0.677 174.582 175.510 -0.418 0.000 1.254 166 N CA -0.490 52.312 53.050 -0.413 0.000 0.879 166 N CB -0.273 38.218 38.487 0.006 0.000 1.214 166 N HN 0.138 nan 8.380 nan 0.000 0.510 167 I N 1.148 121.428 120.570 -0.484 0.000 2.354 167 I HA 0.371 4.541 4.170 -0.001 0.000 0.286 167 I C -0.791 175.071 176.117 -0.425 0.000 1.007 167 I CA -0.792 60.324 61.300 -0.307 0.000 1.167 167 I CB 0.464 38.337 38.000 -0.212 0.000 1.320 167 I HN -0.135 nan 8.210 nan 0.000 0.458 168 F N 6.543 126.419 119.950 -0.124 0.000 2.425 168 F HA 0.577 5.104 4.527 -0.001 0.000 0.331 168 F C 0.494 176.169 175.800 -0.208 0.000 1.085 168 F CA -0.877 57.051 58.000 -0.119 0.000 1.028 168 F CB 1.394 40.360 39.000 -0.057 0.000 1.177 168 F HN 0.264 nan 8.300 nan 0.000 0.487 169 I N -1.300 119.260 120.570 -0.017 0.000 2.562 169 I HA 0.444 4.614 4.170 -0.001 0.000 0.301 169 I C 0.798 176.921 176.117 0.011 0.000 1.003 169 I CA -0.620 60.585 61.300 -0.158 0.000 1.127 169 I CB 2.023 39.833 38.000 -0.317 0.000 1.304 169 I HN 0.716 nan 8.210 nan 0.000 0.446 170 T N 0.975 115.536 114.554 0.011 0.000 3.088 170 T HA 0.456 4.806 4.350 -0.001 0.000 0.259 170 T C 0.720 175.475 174.700 0.092 0.000 1.122 170 T CA 0.337 62.471 62.100 0.056 0.000 1.095 170 T CB -0.316 68.582 68.868 0.050 0.000 0.930 170 T HN 1.145 nan 8.240 nan 0.000 0.508 171 G N 1.116 109.992 108.800 0.127 0.000 2.489 171 G HA2 0.473 4.433 3.960 -0.001 0.000 0.291 171 G HA3 0.473 4.433 3.960 -0.001 0.000 0.291 171 G C -2.705 172.350 174.900 0.259 0.000 1.487 171 G CA -0.771 44.429 45.100 0.168 0.000 0.795 171 G HN -0.208 nan 8.290 nan 0.000 0.513 172 P HA -0.014 nan 4.420 nan 0.000 0.225 172 P C 1.169 178.699 177.300 0.384 0.000 1.148 172 P CA 1.889 65.223 63.100 0.390 0.000 0.779 172 P CB 0.142 32.008 31.700 0.278 0.000 0.780 173 T N -4.608 110.108 114.554 0.271 0.000 3.380 173 T HA 0.535 4.885 4.350 -0.001 0.000 0.289 173 T C 0.801 175.654 174.700 0.255 0.000 1.012 173 T CA -0.360 61.868 62.100 0.215 0.000 0.944 173 T CB -0.013 68.903 68.868 0.080 0.000 1.172 173 T HN -0.001 nan 8.240 nan 0.000 0.502 174 G N 1.810 110.814 108.800 0.340 0.000 2.714 174 G HA2 0.604 4.564 3.960 -0.001 0.000 0.197 174 G HA3 0.604 4.564 3.960 -0.001 0.000 0.197 174 G C -0.089 175.025 174.900 0.356 0.000 1.449 174 G CA -0.259 44.994 45.100 0.255 0.000 1.065 174 G HN 0.673 nan 8.290 nan 0.000 0.575 175 S N -1.577 114.228 115.700 0.175 0.000 2.718 175 S HA 0.689 5.159 4.470 -0.001 0.000 0.300 175 S C -0.222 174.288 174.600 -0.150 0.000 1.117 175 S CA -0.322 57.947 58.200 0.116 0.000 1.002 175 S CB 1.462 64.706 63.200 0.074 0.000 1.092 175 S HN 1.253 nan 8.310 nan 0.000 0.542 176 V N -1.392 118.361 119.914 -0.267 0.000 2.732 176 V HA 0.721 4.841 4.120 -0.001 0.000 0.310 176 V C -0.718 175.309 176.094 -0.113 0.000 1.053 176 V CA -0.858 61.228 62.300 -0.357 0.000 0.957 176 V CB 0.910 32.375 31.823 -0.596 0.000 1.018 176 V HN 0.938 nan 8.190 nan 0.000 0.452 177 K N 3.655 124.028 120.400 -0.045 0.000 2.471 177 K HA 0.602 4.922 4.320 -0.001 0.000 0.252 177 K C -1.188 175.478 176.600 0.110 0.000 0.938 177 K CA -0.634 55.678 56.287 0.041 0.000 0.796 177 K CB 2.608 35.138 32.500 0.051 0.000 1.161 177 K HN 0.674 nan 8.250 nan 0.000 0.425 178 I N 2.139 122.765 120.570 0.093 0.000 2.496 178 I HA 0.173 4.343 4.170 -0.001 0.000 0.285 178 I C 0.897 177.159 176.117 0.242 0.000 1.080 178 I CA 0.126 61.500 61.300 0.124 0.000 1.404 178 I CB 0.918 38.954 38.000 0.060 0.000 1.403 178 I HN 0.710 nan 8.210 nan 0.000 0.539 179 G N 2.406 111.437 108.800 0.385 0.000 3.108 179 G HA2 0.375 4.334 3.960 -0.001 0.000 0.268 179 G HA3 0.375 4.334 3.960 -0.001 0.000 0.268 179 G C -0.508 174.646 174.900 0.424 0.000 1.361 179 G CA -0.420 44.926 45.100 0.411 0.000 1.047 179 G HN 0.614 nan 8.290 nan 0.000 0.540 180 D N -1.312 119.273 120.400 0.307 0.000 2.751 180 D HA -0.137 4.502 4.640 -0.001 0.000 0.233 180 D C 1.666 177.998 176.300 0.054 0.000 1.149 180 D CA 0.383 54.514 54.000 0.219 0.000 0.682 180 D CB -0.829 40.126 40.800 0.259 0.000 1.068 180 D HN 0.146 nan 8.370 nan 0.000 0.429 181 L N -0.195 121.025 121.223 -0.006 0.000 2.083 181 L HA -0.002 4.338 4.340 -0.001 0.000 0.209 181 L C 2.740 179.433 176.870 -0.294 0.000 1.083 181 L CA 2.384 57.057 54.840 -0.278 0.000 0.752 181 L CB -0.495 41.482 42.059 -0.137 0.000 0.899 181 L HN 0.365 nan 8.230 nan 0.000 0.433 182 G N -1.356 107.349 108.800 -0.159 0.000 2.426 182 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.214 182 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.214 182 G C 1.597 176.337 174.900 -0.267 0.000 1.156 182 G CA 0.101 45.066 45.100 -0.225 0.000 0.802 182 G HN 0.290 nan 8.290 nan 0.000 0.534 183 L N 0.896 122.116 121.223 -0.004 0.000 2.265 183 L HA -0.049 4.290 4.340 -0.001 0.000 0.215 183 L C 3.237 180.043 176.870 -0.106 0.000 1.117 183 L CA 0.686 55.571 54.840 0.075 0.000 0.782 183 L CB -0.318 41.832 42.059 0.151 0.000 0.914 183 L HN 0.306 nan 8.230 nan 0.000 0.441 184 A N -0.912 121.786 122.820 -0.202 0.000 2.131 184 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 184 A C 2.312 179.736 177.584 -0.267 0.000 1.158 184 A CA 2.029 53.930 52.037 -0.226 0.000 0.665 184 A CB -0.666 18.121 19.000 -0.355 0.000 0.795 184 A HN 0.321 nan 8.150 nan 0.000 0.460 185 T N -0.671 113.657 114.554 -0.377 0.000 3.113 185 T HA 0.152 4.502 4.350 -0.001 0.000 0.263 185 T C 1.001 175.494 174.700 -0.345 0.000 1.143 185 T CA 0.561 62.421 62.100 -0.400 0.000 1.090 185 T CB -0.458 68.065 68.868 -0.575 0.000 0.922 185 T HN 0.402 nan 8.240 nan 0.000 0.521 186 L N 0.633 121.678 121.223 -0.296 0.000 2.741 186 L HA 0.333 4.673 4.340 -0.001 0.000 0.237 186 L C 2.091 178.822 176.870 -0.231 0.000 1.178 186 L CA 0.028 54.685 54.840 -0.305 0.000 0.973 186 L CB -0.069 41.781 42.059 -0.348 0.000 1.255 186 L HN 0.137 nan 8.230 nan 0.000 0.498 187 K N 1.347 121.634 120.400 -0.188 0.000 2.211 187 K HA -0.071 4.248 4.320 -0.001 0.000 0.203 187 K C 0.470 176.968 176.600 -0.171 0.000 1.050 187 K CA 0.458 56.668 56.287 -0.129 0.000 0.945 187 K CB 0.169 32.596 32.500 -0.122 0.000 0.732 187 K HN 0.144 nan 8.250 nan 0.000 0.451 188 R N -1.027 119.300 120.500 -0.289 0.000 3.333 188 R HA -0.222 4.118 4.340 -0.001 0.000 0.256 188 R C 0.866 177.059 176.300 -0.180 0.000 1.010 188 R CA 0.125 55.929 56.100 -0.493 0.000 0.680 188 R CB -2.067 27.674 30.300 -0.931 0.000 1.102 188 R HN 0.423 nan 8.270 nan 0.000 0.440 189 A N 0.564 123.339 122.820 -0.075 0.000 1.948 189 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 189 A C 1.996 179.643 177.584 0.105 0.000 1.177 189 A CA 1.971 53.999 52.037 -0.015 0.000 0.636 189 A CB -0.259 18.712 19.000 -0.048 0.000 0.815 189 A HN 0.656 nan 8.150 nan 0.000 0.449 190 S N -1.803 114.009 115.700 0.185 0.000 2.575 190 S HA 0.312 4.781 4.470 -0.001 0.000 0.215 190 S C 0.058 174.857 174.600 0.333 0.000 0.966 190 S CA -0.575 57.771 58.200 0.244 0.000 0.911 190 S CB -0.413 62.910 63.200 0.204 0.000 0.780 190 S HN 0.125 nan 8.310 nan 0.000 0.514 191 F N 2.974 122.954 119.950 0.050 0.000 2.429 191 F HA 0.602 5.129 4.527 0.000 0.000 0.348 191 F C 1.096 176.918 175.800 0.037 0.000 1.109 191 F CA -1.713 56.313 58.000 0.043 0.000 1.232 191 F CB 0.296 39.330 39.000 0.056 0.000 1.157 191 F HN 0.203 nan 8.300 nan 0.000 0.564 192 A N 4.526 127.416 122.820 0.117 0.000 2.540 192 A HA 0.366 4.685 4.320 -0.001 0.000 0.239 192 A C 0.037 177.704 177.584 0.138 0.000 1.061 192 A CA -0.039 52.045 52.037 0.078 0.000 0.758 192 A CB -0.088 18.912 19.000 0.000 0.000 0.991 192 A HN 0.779 nan 8.150 nan 0.000 0.502 193 K N 0.802 121.265 120.400 0.106 0.000 2.477 193 K HA 0.618 4.938 4.320 -0.001 0.000 0.255 193 K C -0.395 176.241 176.600 0.060 0.000 0.952 193 K CA -0.645 55.704 56.287 0.102 0.000 0.826 193 K CB 2.382 34.947 32.500 0.109 0.000 1.331 193 K HN 0.846 nan 8.250 nan 0.000 0.437 194 A N 1.150 123.998 122.820 0.046 0.000 2.425 194 A HA 0.222 4.541 4.320 -0.001 0.000 0.249 194 A C 0.037 177.637 177.584 0.026 0.000 1.084 194 A CA -0.349 51.704 52.037 0.027 0.000 0.781 194 A CB 0.214 19.223 19.000 0.015 0.000 1.019 194 A HN 0.402 nan 8.150 nan 0.000 0.490 195 V N 3.809 123.737 119.914 0.023 0.000 2.276 195 V HA 0.344 4.464 4.120 -0.001 0.000 0.249 195 V C -0.156 175.949 176.094 0.018 0.000 1.160 195 V CA 0.458 62.774 62.300 0.025 0.000 1.042 195 V CB -1.133 30.705 31.823 0.025 0.000 1.224 195 V HN 0.686 nan 8.190 nan 0.000 0.496 196 I N 3.169 123.747 120.570 0.014 0.000 2.787 196 I HA 0.841 5.011 4.170 -0.001 0.000 0.294 196 I C 0.050 176.166 176.117 -0.002 0.000 1.365 196 I CA 0.919 62.221 61.300 0.005 0.000 1.029 196 I CB 1.746 39.743 38.000 -0.004 0.000 1.313 196 I HN 0.744 nan 8.210 nan 0.000 0.431 197 G N 4.083 112.881 108.800 -0.004 0.000 2.642 197 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.231 197 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.231 197 G C -0.418 174.481 174.900 -0.001 0.000 1.338 197 G CA -0.269 44.822 45.100 -0.015 0.000 0.883 197 G HN 0.907 nan 8.290 nan 0.000 0.570 198 T N 4.206 118.746 114.554 -0.023 0.000 2.761 198 T HA 0.544 4.893 4.350 -0.001 0.000 0.296 198 T C -1.632 173.092 174.700 0.040 0.000 0.934 198 T CA -0.079 62.023 62.100 0.003 0.000 1.091 198 T CB 1.273 70.097 68.868 -0.073 0.000 0.896 198 T HN 0.641 nan 8.240 nan 0.000 0.515 199 P HA 0.216 nan 4.420 nan 0.000 0.268 199 P C -0.313 177.134 177.300 0.245 0.000 1.205 199 P CA -0.234 62.956 63.100 0.150 0.000 0.771 199 P CB 0.959 32.755 31.700 0.160 0.000 0.858 200 E N 1.154 121.462 120.200 0.181 0.000 2.221 200 E HA 0.472 4.822 4.350 -0.001 0.000 0.268 200 E C -0.259 176.451 176.600 0.183 0.000 0.933 200 E CA -0.659 55.833 56.400 0.154 0.000 0.809 200 E CB 0.993 30.685 29.700 -0.013 0.000 1.190 200 E HN 0.415 nan 8.360 nan 0.000 0.406 204 P HA -0.166 nan 4.420 nan 0.000 0.215 204 P C 0.605 177.982 177.300 0.128 0.000 1.157 204 P CA 1.792 64.928 63.100 0.060 0.000 0.874 204 P CB 0.005 31.687 31.700 -0.029 0.000 0.790 208 E N 1.334 121.670 120.200 0.227 0.000 2.476 208 E HA 0.100 4.450 4.350 -0.001 0.000 0.196 208 E C -0.118 176.544 176.600 0.103 0.000 1.029 208 E CA 0.524 57.013 56.400 0.148 0.000 0.896 208 E CB 0.315 30.088 29.700 0.121 0.000 1.012 208 E HN 0.382 nan 8.360 nan 0.000 0.475 209 E N 0.699 120.968 120.200 0.114 0.000 2.722 209 E HA -0.180 4.169 4.350 -0.001 0.000 0.265 209 E C -0.279 176.360 176.600 0.066 0.000 1.081 209 E CA 0.640 57.114 56.400 0.123 0.000 0.781 209 E CB -1.222 28.536 29.700 0.097 0.000 1.372 209 E HN 0.137 nan 8.360 nan 0.000 0.423 210 K N 0.850 121.283 120.400 0.054 0.000 2.598 210 K HA 0.196 4.516 4.320 -0.001 0.000 0.226 210 K C 0.010 176.602 176.600 -0.015 0.000 1.156 210 K CA -0.315 55.953 56.287 -0.031 0.000 1.122 210 K CB -0.317 32.177 32.500 -0.010 0.000 1.739 210 K HN 0.232 nan 8.250 nan 0.000 0.472 211 Y N -0.659 119.623 120.300 -0.030 0.000 2.453 211 Y HA 0.627 5.177 4.550 -0.001 0.000 0.326 211 Y C -0.003 175.869 175.900 -0.047 0.000 1.186 211 Y CA -1.297 56.780 58.100 -0.038 0.000 1.200 211 Y CB 1.006 39.441 38.460 -0.041 0.000 1.247 211 Y HN 0.257 nan 8.280 nan 0.000 0.482 212 D N -0.139 120.375 120.400 0.191 0.000 2.989 212 D HA 0.233 4.873 4.640 -0.001 0.000 0.284 212 D C 0.357 176.705 176.300 0.081 0.000 1.212 212 D CA -0.535 53.538 54.000 0.122 0.000 1.055 212 D CB 0.222 41.017 40.800 -0.008 0.000 1.351 212 D HN 0.460 nan 8.370 nan 0.000 0.611 213 E N -0.331 119.808 120.200 -0.102 0.000 2.171 213 E HA -0.163 4.187 4.350 -0.001 0.000 0.197 213 E C 1.847 178.406 176.600 -0.068 0.000 0.997 213 E CA 2.163 58.368 56.400 -0.324 0.000 0.810 213 E CB -0.330 29.092 29.700 -0.463 0.000 0.738 213 E HN 0.471 nan 8.360 nan 0.000 0.467 214 S N -0.182 115.530 115.700 0.019 0.000 2.474 214 S HA -0.089 4.380 4.470 -0.001 0.000 0.235 214 S C 2.059 176.744 174.600 0.142 0.000 0.997 214 S CA 0.743 58.999 58.200 0.094 0.000 0.949 214 S CB -0.221 63.031 63.200 0.085 0.000 0.766 214 S HN 0.165 nan 8.310 nan 0.000 0.517 215 V N 2.300 122.283 119.914 0.116 0.000 2.515 215 V HA -0.151 3.968 4.120 -0.001 0.000 0.250 215 V C 1.797 178.000 176.094 0.182 0.000 1.058 215 V CA 2.259 64.632 62.300 0.122 0.000 1.064 215 V CB -0.684 31.168 31.823 0.048 0.000 0.675 215 V HN 0.376 nan 8.190 nan 0.000 0.461 216 D N -0.493 120.012 120.400 0.175 0.000 2.183 216 D HA -0.086 4.554 4.640 -0.001 0.000 0.203 216 D C 2.131 178.585 176.300 0.256 0.000 0.969 216 D CA 1.328 55.461 54.000 0.222 0.000 0.842 216 D CB -0.091 40.895 40.800 0.310 0.000 0.957 216 D HN 0.414 nan 8.370 nan 0.000 0.484 217 V N 0.575 120.641 119.914 0.253 0.000 2.307 217 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 217 V C 2.177 178.460 176.094 0.316 0.000 1.045 217 V CA 1.343 63.798 62.300 0.259 0.000 1.024 217 V CB -0.692 31.260 31.823 0.215 0.000 0.651 217 V HN 0.193 nan 8.190 nan 0.000 0.449 218 Y N 1.491 121.896 120.300 0.175 0.000 2.128 218 Y HA -0.287 4.262 4.550 -0.000 0.000 0.284 218 Y C 2.416 178.413 175.900 0.162 0.000 1.154 218 Y CA 1.992 60.181 58.100 0.148 0.000 1.149 218 Y CB -0.483 38.046 38.460 0.114 0.000 0.976 218 Y HN 0.153 nan 8.280 nan 0.000 0.505 219 A N -0.097 122.944 122.820 0.369 0.000 1.902 219 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 219 A C 2.172 179.847 177.584 0.151 0.000 1.181 219 A CA 1.512 53.712 52.037 0.272 0.000 0.623 219 A CB -1.569 17.575 19.000 0.241 0.000 0.818 219 A HN 0.697 nan 8.150 nan 0.000 0.443 220 F N 1.374 121.349 119.950 0.042 0.000 2.095 220 F HA 0.063 4.589 4.527 -0.001 0.000 0.298 220 F C 1.620 177.414 175.800 -0.010 0.000 1.104 220 F CA 0.645 58.650 58.000 0.008 0.000 1.232 220 F CB -0.895 38.109 39.000 0.006 0.000 0.987 220 F HN 0.247 nan 8.300 nan 0.000 0.475 229 T N -4.101 110.441 114.554 -0.020 0.000 2.975 229 T HA 0.349 4.699 4.350 -0.001 0.000 0.261 229 T C 0.739 175.448 174.700 0.015 0.000 0.984 229 T CA 1.201 63.290 62.100 -0.019 0.000 0.911 229 T CB 0.182 69.024 68.868 -0.043 0.000 1.127 229 T HN 1.031 nan 8.240 nan 0.000 0.514 230 S N 1.805 117.531 115.700 0.043 0.000 3.641 230 S HA -0.135 4.335 4.470 -0.001 0.000 0.346 230 S C -0.176 174.467 174.600 0.072 0.000 1.074 230 S CA 1.156 59.398 58.200 0.070 0.000 1.026 230 S CB -1.701 61.539 63.200 0.067 0.000 0.908 230 S HN 1.027 nan 8.310 nan 0.000 0.479 231 E N -0.716 119.529 120.200 0.075 0.000 2.390 231 E HA 0.521 4.871 4.350 -0.001 0.000 0.277 231 E C -0.838 175.855 176.600 0.156 0.000 0.939 231 E CA -1.142 55.321 56.400 0.105 0.000 0.769 231 E CB 0.922 30.665 29.700 0.071 0.000 1.251 231 E HN 0.130 nan 8.360 nan 0.000 0.450 232 Y N 2.409 122.760 120.300 0.086 0.000 2.402 232 Y HA 0.236 4.786 4.550 -0.001 0.000 0.333 232 Y C -2.231 173.770 175.900 0.167 0.000 1.076 232 Y CA -1.775 56.417 58.100 0.153 0.000 1.299 232 Y CB 0.668 39.223 38.460 0.159 0.000 1.197 232 Y HN 0.403 nan 8.280 nan 0.000 0.517 233 P HA -0.033 nan 4.420 nan 0.000 0.267 233 P C -1.159 176.068 177.300 -0.121 0.000 1.201 233 P CA 0.707 63.591 63.100 -0.360 0.000 0.775 233 P CB 0.096 31.351 31.700 -0.741 0.000 0.854 234 Y N -0.976 119.279 120.300 -0.075 0.000 4.569 234 Y HA -0.256 4.294 4.550 -0.000 0.000 0.237 234 Y C 1.735 177.700 175.900 0.108 0.000 1.090 234 Y CA 1.001 59.118 58.100 0.029 0.000 2.052 234 Y CB -2.971 35.535 38.460 0.077 0.000 1.621 234 Y HN 0.426 nan 8.280 nan 0.000 0.682 235 S N -0.020 115.804 115.700 0.206 0.000 2.500 235 S HA -0.200 4.270 4.470 -0.001 0.000 0.239 235 S C 1.632 176.324 174.600 0.153 0.000 0.989 235 S CA 1.106 59.424 58.200 0.196 0.000 0.951 235 S CB -0.140 63.153 63.200 0.156 0.000 0.759 235 S HN 0.683 nan 8.310 nan 0.000 0.523 236 E N 0.505 120.790 120.200 0.142 0.000 2.347 236 E HA -0.032 4.318 4.350 -0.001 0.000 0.196 236 E C 0.192 176.868 176.600 0.126 0.000 1.008 236 E CA 0.200 56.670 56.400 0.116 0.000 0.852 236 E CB -0.829 28.929 29.700 0.097 0.000 0.783 236 E HN 0.535 nan 8.360 nan 0.000 0.505 237 C N 1.602 121.000 119.300 0.164 0.000 2.401 237 C HA 0.294 4.754 4.460 -0.001 0.000 0.365 237 C C 1.229 176.291 174.990 0.121 0.000 1.250 237 C CA -0.593 58.507 59.018 0.137 0.000 2.131 237 C CB 1.209 29.036 27.740 0.145 0.000 2.445 237 C HN 0.339 nan 8.230 nan 0.000 0.550 238 Q N 1.247 121.101 119.800 0.091 0.000 2.396 238 Q HA 0.125 4.464 4.340 -0.001 0.000 0.209 238 Q C 0.236 176.282 176.000 0.076 0.000 0.906 238 Q CA 0.546 56.396 55.803 0.078 0.000 0.927 238 Q CB 0.071 28.844 28.738 0.058 0.000 1.069 238 Q HN 0.919 nan 8.270 nan 0.000 0.523 239 N N -2.683 116.064 118.700 0.078 0.000 2.825 239 N HA 0.470 5.210 4.740 -0.001 0.000 0.253 239 N C -0.432 175.130 175.510 0.086 0.000 1.426 239 N CA -0.244 52.851 53.050 0.074 0.000 0.851 239 N CB 0.434 38.952 38.487 0.052 0.000 1.470 239 N HN -0.138 nan 8.380 nan 0.000 0.517 240 A N -0.464 122.410 122.820 0.092 0.000 2.119 240 A HA 0.271 4.591 4.320 -0.001 0.000 0.217 240 A C 1.902 179.548 177.584 0.102 0.000 1.153 240 A CA 1.465 53.574 52.037 0.120 0.000 0.692 240 A CB -1.240 17.844 19.000 0.140 0.000 0.799 240 A HN 0.840 nan 8.150 nan 0.000 0.458 241 A N -0.434 122.421 122.820 0.058 0.000 1.897 241 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 241 A C 2.084 179.705 177.584 0.061 0.000 1.181 241 A CA 1.431 53.489 52.037 0.034 0.000 0.620 241 A CB -0.451 18.550 19.000 0.001 0.000 0.821 241 A HN 0.597 nan 8.150 nan 0.000 0.443 242 Q N -0.361 119.465 119.800 0.044 0.000 2.084 242 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 242 Q C 2.013 178.003 176.000 -0.016 0.000 0.978 242 Q CA 1.582 57.401 55.803 0.028 0.000 0.844 242 Q CB -0.342 28.420 28.738 0.039 0.000 0.898 242 Q HN 0.721 nan 8.270 nan 0.000 0.426 243 I N -0.225 120.329 120.570 -0.028 0.000 2.163 243 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 243 I C 2.295 178.315 176.117 -0.161 0.000 1.085 243 I CA 1.364 62.553 61.300 -0.185 0.000 1.347 243 I CB -0.345 37.598 38.000 -0.094 0.000 1.044 243 I HN 0.253 nan 8.210 nan 0.000 0.408 244 Y N 2.007 122.199 120.300 -0.179 0.000 2.165 244 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 244 Y C 2.691 178.426 175.900 -0.276 0.000 1.155 244 Y CA 1.634 59.516 58.100 -0.364 0.000 1.164 244 Y CB -0.246 37.919 38.460 -0.493 0.000 0.978 244 Y HN -0.017 nan 8.280 nan 0.000 0.513 245 R N -0.185 120.258 120.500 -0.096 0.000 2.096 245 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 245 R C 2.351 178.544 176.300 -0.178 0.000 1.127 245 R CA 1.714 57.738 56.100 -0.128 0.000 0.968 245 R CB -0.217 30.081 30.300 -0.002 0.000 0.861 245 R HN 0.400 nan 8.270 nan 0.000 0.440 246 R N -0.106 120.298 120.500 -0.159 0.000 2.062 246 R HA -0.008 4.332 4.340 -0.001 0.000 0.226 246 R C 2.331 178.565 176.300 -0.110 0.000 1.125 246 R CA 0.997 57.038 56.100 -0.098 0.000 0.966 246 R CB -0.343 29.934 30.300 -0.038 0.000 0.861 246 R HN 0.005 nan 8.270 nan 0.000 0.433 247 V N 1.275 121.076 119.914 -0.188 0.000 2.332 247 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 247 V C 2.253 178.263 176.094 -0.140 0.000 1.055 247 V CA 2.324 64.576 62.300 -0.080 0.000 1.038 247 V CB -0.752 31.072 31.823 0.002 0.000 0.651 247 V HN 0.555 nan 8.190 nan 0.000 0.450 248 T N -2.230 112.115 114.554 -0.348 0.000 3.194 248 T HA 0.019 4.369 4.350 -0.001 0.000 0.251 248 T C 1.204 175.779 174.700 -0.210 0.000 1.132 248 T CA 0.789 62.680 62.100 -0.349 0.000 1.028 248 T CB -0.092 68.377 68.868 -0.665 0.000 0.976 248 T HN 0.584 nan 8.240 nan 0.000 0.535 249 S N -0.663 114.946 115.700 -0.152 0.000 2.819 249 S HA 0.544 5.013 4.470 -0.001 0.000 0.249 249 S C 1.542 176.111 174.600 -0.051 0.000 1.030 249 S CA 0.106 58.253 58.200 -0.089 0.000 1.052 249 S CB -0.086 63.066 63.200 -0.079 0.000 1.017 249 S HN 1.068 nan 8.310 nan 0.000 0.576 250 G N 0.778 109.552 108.800 -0.042 0.000 2.143 250 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.249 250 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.249 250 G C -0.044 174.846 174.900 -0.016 0.000 0.981 250 G CA 0.016 45.102 45.100 -0.023 0.000 0.665 250 G HN 0.817 nan 8.290 nan 0.000 0.528 251 V N 1.444 121.364 119.914 0.010 0.000 2.408 251 V HA 0.328 4.447 4.120 -0.001 0.000 0.267 251 V C 0.976 177.121 176.094 0.086 0.000 1.047 251 V CA -0.255 62.066 62.300 0.035 0.000 0.937 251 V CB 1.235 33.091 31.823 0.056 0.000 0.999 251 V HN 0.348 nan 8.190 nan 0.000 0.472 252 K N 6.591 126.971 120.400 -0.033 0.000 2.168 252 K HA 0.336 4.656 4.320 -0.001 0.000 0.258 252 K C -2.251 174.213 176.600 -0.227 0.000 1.010 252 K CA -1.364 54.825 56.287 -0.164 0.000 0.929 252 K CB 0.482 32.758 32.500 -0.373 0.000 0.998 252 K HN 0.443 nan 8.250 nan 0.000 0.479 253 P HA -0.036 nan 4.420 nan 0.000 0.271 253 P C -0.282 176.825 177.300 -0.322 0.000 1.218 253 P CA 0.109 62.641 63.100 -0.946 0.000 0.780 253 P CB 1.033 31.950 31.700 -1.306 0.000 0.901 254 A N 3.017 125.726 122.820 -0.185 0.000 2.019 254 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 254 A C 2.159 179.709 177.584 -0.055 0.000 1.164 254 A CA 2.030 54.031 52.037 -0.061 0.000 0.644 254 A CB -1.540 17.448 19.000 -0.021 0.000 0.805 254 A HN 0.667 nan 8.150 nan 0.000 0.449 255 S N -1.278 114.359 115.700 -0.104 0.000 2.474 255 S HA -0.134 4.336 4.470 -0.001 0.000 0.235 255 S C 1.635 176.195 174.600 -0.067 0.000 0.997 255 S CA 1.027 59.176 58.200 -0.085 0.000 0.949 255 S CB -0.749 62.389 63.200 -0.104 0.000 0.766 255 S HN 0.530 nan 8.310 nan 0.000 0.517 256 F N 3.283 123.110 119.950 -0.206 0.000 2.120 256 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 256 F C 1.418 177.144 175.800 -0.123 0.000 1.095 256 F CA 1.773 59.666 58.000 -0.178 0.000 1.249 256 F CB -0.558 38.327 39.000 -0.191 0.000 0.995 256 F HN 0.133 nan 8.300 nan 0.000 0.480 257 D N 0.083 120.417 120.400 -0.110 0.000 2.378 257 D HA -0.075 4.565 4.640 -0.001 0.000 0.227 257 D C 1.658 177.847 176.300 -0.186 0.000 1.012 257 D CA 0.797 54.693 54.000 -0.175 0.000 0.905 257 D CB -0.193 40.582 40.800 -0.042 0.000 0.895 257 D HN 0.401 nan 8.370 nan 0.000 0.532 258 K N -0.333 119.962 120.400 -0.174 0.000 2.374 258 K HA 0.132 4.452 4.320 -0.001 0.000 0.196 258 K C 0.044 176.547 176.600 -0.161 0.000 1.023 258 K CA -0.068 56.138 56.287 -0.135 0.000 1.103 258 K CB 1.306 33.753 32.500 -0.088 0.000 0.848 258 K HN -0.086 nan 8.250 nan 0.000 0.528 259 V N 2.034 121.802 119.914 -0.244 0.000 2.446 259 V HA 0.002 4.122 4.120 -0.001 0.000 0.276 259 V C 1.223 177.194 176.094 -0.204 0.000 1.030 259 V CA 0.110 62.269 62.300 -0.234 0.000 1.033 259 V CB 0.737 32.368 31.823 -0.319 0.000 0.993 259 V HN 0.272 nan 8.190 nan 0.000 0.477 260 A N 5.785 128.519 122.820 -0.143 0.000 1.930 260 A HA 0.140 4.460 4.320 -0.001 0.000 0.215 260 A C 0.882 178.400 177.584 -0.109 0.000 1.176 260 A CA 0.733 52.703 52.037 -0.111 0.000 0.632 260 A CB -0.167 18.787 19.000 -0.076 0.000 0.819 260 A HN 0.644 nan 8.150 nan 0.000 0.445 261 I N 0.483 120.982 120.570 -0.119 0.000 2.337 261 I HA 0.249 4.419 4.170 -0.001 0.000 0.291 261 I C -1.677 174.357 176.117 -0.138 0.000 1.046 261 I CA -1.935 59.298 61.300 -0.110 0.000 1.324 261 I CB 1.276 39.214 38.000 -0.103 0.000 1.409 261 I HN -0.011 nan 8.210 nan 0.000 0.494 262 P HA -0.209 nan 4.420 nan 0.000 0.216 262 P C 1.477 178.718 177.300 -0.099 0.000 1.153 262 P CA 1.211 64.254 63.100 -0.095 0.000 0.858 262 P CB 0.331 32.000 31.700 -0.052 0.000 0.789 263 E N -0.649 119.488 120.200 -0.106 0.000 2.077 263 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 263 E C 1.843 178.248 176.600 -0.325 0.000 0.989 263 E CA 0.986 57.307 56.400 -0.132 0.000 0.800 263 E CB -0.299 29.350 29.700 -0.084 0.000 0.746 263 E HN -0.057 nan 8.360 nan 0.000 0.452 264 V N 1.211 120.867 119.914 -0.429 0.000 2.343 264 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 264 V C 2.411 178.335 176.094 -0.283 0.000 1.051 264 V CA 2.022 64.019 62.300 -0.504 0.000 1.036 264 V CB -0.451 31.123 31.823 -0.414 0.000 0.654 264 V HN 0.239 nan 8.190 nan 0.000 0.451 265 K N -0.058 120.207 120.400 -0.226 0.000 2.097 265 K HA -0.241 4.079 4.320 -0.001 0.000 0.206 265 K C 2.299 178.886 176.600 -0.021 0.000 1.049 265 K CA 1.654 57.823 56.287 -0.197 0.000 0.933 265 K CB -0.166 32.144 32.500 -0.318 0.000 0.717 265 K HN 0.463 nan 8.250 nan 0.000 0.442 266 E N 1.041 121.233 120.200 -0.013 0.000 2.051 266 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 266 E C 1.976 178.682 176.600 0.177 0.000 0.991 266 E CA 1.366 57.827 56.400 0.101 0.000 0.799 266 E CB -0.138 29.629 29.700 0.112 0.000 0.748 266 E HN 0.394 nan 8.360 nan 0.000 0.449 267 I N 0.919 121.521 120.570 0.055 0.000 2.127 267 I HA -0.305 3.865 4.170 -0.001 0.000 0.241 267 I C 2.639 178.865 176.117 0.182 0.000 1.075 267 I CA 1.008 62.355 61.300 0.079 0.000 1.334 267 I CB -0.281 37.588 38.000 -0.218 0.000 1.040 267 I HN 0.108 nan 8.210 nan 0.000 0.405 268 I N 0.291 120.912 120.570 0.085 0.000 2.151 268 I HA -0.330 3.840 4.170 -0.001 0.000 0.243 268 I C 2.718 178.921 176.117 0.144 0.000 1.080 268 I CA 1.478 62.836 61.300 0.097 0.000 1.339 268 I CB -0.538 37.513 38.000 0.086 0.000 1.039 268 I HN 0.339 nan 8.210 nan 0.000 0.409 269 E N 1.295 121.637 120.200 0.236 0.000 2.085 269 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 269 E C 2.177 178.816 176.600 0.065 0.000 0.994 269 E CA 1.706 58.178 56.400 0.119 0.000 0.801 269 E CB -0.235 29.609 29.700 0.239 0.000 0.743 269 E HN 0.532 nan 8.360 nan 0.000 0.453 270 G N -0.233 108.668 108.800 0.168 0.000 2.511 270 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 270 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 270 G C 1.758 176.777 174.900 0.197 0.000 1.133 270 G CA 0.664 45.805 45.100 0.069 0.000 0.792 270 G HN 0.336 nan 8.290 nan 0.000 0.539 271 C N 0.489 119.963 119.300 0.290 0.000 2.492 271 C HA 0.182 4.642 4.460 -0.001 0.000 0.279 271 C C 2.241 177.299 174.990 0.112 0.000 1.335 271 C CA 0.323 59.491 59.018 0.251 0.000 1.734 271 C CB -0.600 27.306 27.740 0.276 0.000 2.027 271 C HN 0.622 nan 8.230 nan 0.000 0.496 272 I N -1.493 119.068 120.570 -0.014 0.000 3.884 272 I HA 0.258 4.428 4.170 -0.001 0.000 0.330 272 I C 0.331 176.484 176.117 0.060 0.000 1.451 272 I CA -0.242 60.980 61.300 -0.130 0.000 1.165 272 I CB -0.379 37.378 38.000 -0.405 0.000 1.097 272 I HN 0.045 nan 8.210 nan 0.000 0.404 273 R N 2.120 122.667 120.500 0.079 0.000 2.640 273 R HA -0.053 4.287 4.340 -0.001 0.000 0.270 273 R C 1.099 177.471 176.300 0.120 0.000 1.024 273 R CA 0.340 56.476 56.100 0.060 0.000 1.085 273 R CB 0.656 30.976 30.300 0.032 0.000 0.963 273 R HN 0.572 nan 8.270 nan 0.000 0.426 274 Q N 2.568 122.406 119.800 0.064 0.000 2.061 274 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 274 Q C -0.388 175.632 176.000 0.032 0.000 0.984 274 Q CA 1.533 57.365 55.803 0.049 0.000 0.846 274 Q CB 0.166 28.909 28.738 0.008 0.000 0.902 274 Q HN 0.538 nan 8.270 nan 0.000 0.421 275 N N 0.649 119.364 118.700 0.025 0.000 2.419 275 N HA 0.042 4.782 4.740 -0.001 0.000 0.264 275 N C 0.287 175.817 175.510 0.032 0.000 1.031 275 N CA -0.254 52.807 53.050 0.017 0.000 0.951 275 N CB 1.223 39.714 38.487 0.006 0.000 1.101 275 N HN 0.201 nan 8.380 nan 0.000 0.488 276 K N 1.399 121.818 120.400 0.033 0.000 2.209 276 K HA -0.155 4.165 4.320 -0.001 0.000 0.204 276 K C -0.049 176.577 176.600 0.043 0.000 1.048 276 K CA 1.236 57.553 56.287 0.049 0.000 0.940 276 K CB 0.154 32.678 32.500 0.040 0.000 0.729 276 K HN 0.451 nan 8.250 nan 0.000 0.451 277 D N 1.485 121.900 120.400 0.025 0.000 2.363 277 D HA -0.058 4.581 4.640 -0.001 0.000 0.220 277 D C 0.711 177.018 176.300 0.012 0.000 0.994 277 D CA 0.767 54.777 54.000 0.017 0.000 0.890 277 D CB 0.265 41.070 40.800 0.008 0.000 0.906 277 D HN 0.550 nan 8.370 nan 0.000 0.530 278 E N 0.174 120.380 120.200 0.010 0.000 2.481 278 E HA 0.112 4.462 4.350 -0.001 0.000 0.198 278 E C 0.391 176.978 176.600 -0.022 0.000 1.027 278 E CA -0.202 56.191 56.400 -0.012 0.000 0.900 278 E CB 0.757 30.446 29.700 -0.018 0.000 0.993 278 E HN 0.109 nan 8.360 nan 0.000 0.482 279 R N 0.571 121.086 120.500 0.025 0.000 2.615 279 R HA 0.187 4.526 4.340 -0.001 0.000 0.270 279 R C -0.360 175.982 176.300 0.070 0.000 1.081 279 R CA -0.586 55.549 56.100 0.058 0.000 1.154 279 R CB 0.431 30.814 30.300 0.138 0.000 1.063 279 R HN 0.024 nan 8.270 nan 0.000 0.519 280 Y N 0.779 121.131 120.300 0.086 0.000 2.890 280 Y HA -0.148 4.401 4.550 -0.001 0.000 0.341 280 Y C 1.161 177.101 175.900 0.067 0.000 1.269 280 Y CA 0.687 58.838 58.100 0.085 0.000 1.517 280 Y CB 0.361 38.883 38.460 0.103 0.000 1.314 280 Y HN 0.587 nan 8.280 nan 0.000 0.622 281 S N 2.448 118.308 115.700 0.268 0.000 2.632 281 S HA 0.300 4.769 4.470 -0.001 0.000 0.271 281 S C 1.052 175.713 174.600 0.101 0.000 1.260 281 S CA -0.937 57.356 58.200 0.155 0.000 1.010 281 S CB 0.923 64.193 63.200 0.117 0.000 0.965 281 S HN 0.529 nan 8.310 nan 0.000 0.534 282 I N 1.167 121.763 120.570 0.042 0.000 2.208 282 I HA -0.162 4.008 4.170 -0.001 0.000 0.245 282 I C 2.481 178.560 176.117 -0.063 0.000 1.097 282 I CA 1.785 63.044 61.300 -0.068 0.000 1.363 282 I CB -1.331 36.628 38.000 -0.068 0.000 1.051 282 I HN 0.910 nan 8.210 nan 0.000 0.413 283 K N 1.089 121.491 120.400 0.004 0.000 2.032 283 K HA -0.229 4.091 4.320 -0.001 0.000 0.209 283 K C 1.657 178.280 176.600 0.037 0.000 1.048 283 K CA 1.996 58.292 56.287 0.015 0.000 0.927 283 K CB -0.031 32.492 32.500 0.038 0.000 0.712 283 K HN 0.153 nan 8.250 nan 0.000 0.441 284 D N 0.666 121.116 120.400 0.084 0.000 2.178 284 D HA -0.104 4.536 4.640 -0.001 0.000 0.202 284 D C 1.955 178.300 176.300 0.076 0.000 0.974 284 D CA 0.843 54.929 54.000 0.143 0.000 0.841 284 D CB -0.017 40.957 40.800 0.290 0.000 0.953 284 D HN 0.238 nan 8.370 nan 0.000 0.478 285 L N 0.059 121.249 121.223 -0.056 0.000 2.027 285 L HA -0.114 4.225 4.340 -0.001 0.000 0.206 285 L C 2.462 179.335 176.870 0.004 0.000 1.074 285 L CA 0.689 55.445 54.840 -0.140 0.000 0.745 285 L CB -0.354 41.511 42.059 -0.324 0.000 0.898 285 L HN 0.031 nan 8.230 nan 0.000 0.433 286 L N -0.115 121.048 121.223 -0.100 0.000 2.187 286 L HA -0.205 4.134 4.340 -0.001 0.000 0.213 286 L C 1.786 178.707 176.870 0.085 0.000 1.100 286 L CA 0.818 55.617 54.840 -0.068 0.000 0.765 286 L CB -0.451 41.553 42.059 -0.092 0.000 0.904 286 L HN 0.374 nan 8.230 nan 0.000 0.437 287 N N -2.084 116.679 118.700 0.106 0.000 2.336 287 N HA -0.055 4.684 4.740 -0.001 0.000 0.189 287 N C 0.585 176.196 175.510 0.168 0.000 1.113 287 N CA 0.198 53.320 53.050 0.119 0.000 0.858 287 N CB -0.100 38.437 38.487 0.084 0.000 0.970 287 N HN 0.276 nan 8.380 nan 0.000 0.471 288 H N 0.744 119.899 119.070 0.141 0.000 2.815 288 H HA 0.118 4.674 4.556 -0.001 0.000 0.350 288 H C 1.066 176.477 175.328 0.139 0.000 1.080 288 H CA 0.381 56.516 56.048 0.145 0.000 1.433 288 H CB 1.238 31.094 29.762 0.156 0.000 1.432 288 H HN 0.080 nan 8.280 nan 0.000 0.592 289 A N 5.356 128.179 122.820 0.005 0.000 1.958 289 A HA -0.267 4.052 4.320 -0.001 0.000 0.221 289 A C 2.195 179.907 177.584 0.213 0.000 1.178 289 A CA 1.619 53.707 52.037 0.085 0.000 0.642 289 A CB -0.958 18.032 19.000 -0.016 0.000 0.816 289 A HN 0.769 nan 8.150 nan 0.000 0.453 290 F N -0.777 119.356 119.950 0.304 0.000 2.161 290 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 290 F C 1.414 177.037 175.800 -0.295 0.000 1.089 290 F CA 1.438 59.362 58.000 -0.126 0.000 1.282 290 F CB -0.196 38.517 39.000 -0.477 0.000 1.010 290 F HN 0.203 nan 8.300 nan 0.000 0.485 291 F N 0.223 120.220 119.950 0.079 0.000 2.727 291 F HA 0.276 4.802 4.527 -0.001 0.000 0.302 291 F C 0.522 176.295 175.800 -0.046 0.000 1.097 291 F CA 0.242 58.212 58.000 -0.049 0.000 1.330 291 F CB -0.339 38.691 39.000 0.049 0.000 1.084 291 F HN -0.005 nan 8.300 nan 0.000 0.578 292 Q N 0.000 119.860 119.800 0.100 0.000 2.315 292 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 292 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 292 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 292 Q HN 0.000 nan 8.270 nan 0.000 0.481