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 3fiz_1_A DATA FIRST_RESID 41 DATA SEQUENCE KKFPEGFLWG AATSSYQIEG AWNEDGKGES IWDRFTRIPG KIKNGDSGDV DATA SEQUENCE ACDHYHRYEQ DLDLMRQLGL KTYRFSIAWA RIQPDSSRQI NQRGLDFYRR DATA SEQUENCE LVEGLHKRDI LPMATLYHWD LPQWVEDEGG WLSRESASRF AEYTHALVAA DATA SEQUENCE LGDQIPLWVT HNEPMVTVWA GYHMGLFAPG LKDPTLGGRV AHHLLLSHGQ DATA SEQUENCE ALQAFRALSP AGSQMGITLN FNTIYPVSAE PADVEAARRM HSFQNELFLE DATA SEQUENCE PLIRGQYNQA TLMAYPNLPE FIAPEDMQTI SAPIDFLGVN YYNPMRVKSS DATA SEQUENCE PQPPGIEVVQ VESPVTAMGW EIAPEGLYDL LMGITRTYGK LPIYITENGA DATA SEQUENCE AFDDQPDQSG QVNDPQRVGY FQGHIGAARR ALADGVDLRG YYAWSLLDNF DATA SEQUENCE EWAEGYSKRF GIIYVDFETQ QRTLKQSAQW YRDVIANNGL E 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.583 176.600 -0.029 0.000 0.988 41 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 41 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 42 K N 1.087 121.497 120.400 0.017 0.000 2.485 42 K HA 0.104 4.434 4.320 0.016 0.000 0.277 42 K C -0.315 176.320 176.600 0.059 0.000 0.990 42 K CA 0.139 56.487 56.287 0.102 0.000 0.994 42 K CB 0.023 32.567 32.500 0.074 0.000 0.906 42 K HN 0.001 nan 8.250 nan 0.000 0.488 43 F N 2.698 122.627 119.950 -0.034 0.000 2.390 43 F HA 0.181 4.718 4.527 0.016 0.000 0.307 43 F C -1.469 174.278 175.800 -0.088 0.000 1.227 43 F CA -1.923 55.965 58.000 -0.188 0.000 1.179 43 F CB -0.322 38.398 39.000 -0.468 0.000 1.280 43 F HN 0.393 nan 8.300 nan 0.000 0.548 44 P HA -0.022 nan 4.420 nan 0.000 0.269 44 P C -0.567 176.832 177.300 0.164 0.000 1.215 44 P CA -0.174 62.985 63.100 0.099 0.000 0.780 44 P CB 0.400 32.163 31.700 0.104 0.000 0.898 45 E N 1.585 121.854 120.200 0.116 0.000 2.480 45 E HA 0.100 4.460 4.350 0.016 0.000 0.258 45 E C 1.293 177.966 176.600 0.121 0.000 0.984 45 E CA 1.413 57.880 56.400 0.113 0.000 0.930 45 E CB -0.156 29.589 29.700 0.074 0.000 0.936 45 E HN 0.774 nan 8.360 nan 0.000 0.466 46 G N 4.481 113.360 108.800 0.132 0.000 2.176 46 G HA2 -0.319 3.651 3.960 0.016 0.000 0.253 46 G HA3 -0.319 3.651 3.960 0.016 0.000 0.253 46 G C 0.204 175.156 174.900 0.087 0.000 0.979 46 G CA 0.046 45.206 45.100 0.099 0.000 0.641 46 G HN 0.539 nan 8.290 nan 0.000 0.530 47 F N 1.685 121.607 119.950 -0.046 0.000 2.629 47 F HA 0.392 4.929 4.527 0.016 0.000 0.377 47 F C 1.000 176.626 175.800 -0.290 0.000 1.101 47 F CA -0.020 57.856 58.000 -0.206 0.000 1.301 47 F CB 0.375 39.192 39.000 -0.305 0.000 1.062 47 F HN 0.085 nan 8.300 nan 0.000 0.583 48 L N 7.248 127.958 121.223 -0.855 0.000 2.302 48 L HA 0.101 4.451 4.340 0.016 0.000 0.285 48 L C -0.934 175.538 176.870 -0.662 0.000 1.090 48 L CA -0.408 54.095 54.840 -0.561 0.000 0.866 48 L CB -0.145 41.709 42.059 -0.343 0.000 1.244 48 L HN 0.624 nan 8.230 nan 0.000 0.435 49 W N 3.088 124.242 121.300 -0.243 0.000 2.322 49 W HA 0.575 5.245 4.660 0.018 0.000 0.307 49 W C 0.780 177.206 176.519 -0.156 0.000 1.220 49 W CA -0.111 57.156 57.345 -0.131 0.000 1.210 49 W CB 1.497 30.861 29.460 -0.159 0.000 1.223 49 W HN 0.487 nan 8.180 nan 0.000 0.511 50 G N 0.344 109.211 108.800 0.111 0.000 2.870 50 G HA2 0.847 4.816 3.960 0.016 0.000 0.299 50 G HA3 0.847 4.816 3.960 0.016 0.000 0.299 50 G C -1.866 173.234 174.900 0.333 0.000 1.324 50 G CA -0.621 44.529 45.100 0.084 0.000 0.808 50 G HN 0.691 nan 8.290 nan 0.000 0.535 51 A N -1.713 121.344 122.820 0.394 0.000 2.556 51 A HA 1.011 5.341 4.320 0.016 0.000 0.294 51 A C -0.479 177.308 177.584 0.337 0.000 1.091 51 A CA 0.118 52.358 52.037 0.339 0.000 0.704 51 A CB 1.475 20.637 19.000 0.270 0.000 1.300 51 A HN 2.283 nan 8.150 nan 0.000 0.406 52 A N -0.009 122.899 122.820 0.147 0.000 2.469 52 A HA 1.016 5.346 4.320 0.016 0.000 0.299 52 A C -0.061 177.343 177.584 -0.301 0.000 1.098 52 A CA 0.076 52.115 52.037 0.004 0.000 0.737 52 A CB 1.467 20.578 19.000 0.185 0.000 1.312 52 A HN 2.294 nan 8.150 nan 0.000 0.414 53 T N -2.006 112.423 114.554 -0.210 0.000 2.671 53 T HA 0.824 5.184 4.350 0.016 0.000 0.300 53 T C -0.438 174.261 174.700 -0.003 0.000 1.238 53 T CA 0.011 61.937 62.100 -0.291 0.000 1.020 53 T CB 1.073 69.858 68.868 -0.138 0.000 1.503 53 T HN 2.106 nan 8.240 nan 0.000 0.497 54 S N -0.520 115.152 115.700 -0.047 0.000 2.546 54 S HA 0.551 5.030 4.470 0.016 0.000 0.274 54 S C 1.216 175.803 174.600 -0.021 0.000 1.121 54 S CA 0.066 58.151 58.200 -0.192 0.000 0.887 54 S CB 1.555 64.244 63.200 -0.852 0.000 1.094 54 S HN 1.478 nan 8.310 nan 0.000 0.474 55 S N 1.852 117.627 115.700 0.124 0.000 2.369 55 S HA -0.280 4.200 4.470 0.016 0.000 0.225 55 S C 1.512 176.210 174.600 0.163 0.000 1.043 55 S CA 1.656 60.007 58.200 0.252 0.000 1.074 55 S CB -1.421 62.008 63.200 0.381 0.000 0.962 55 S HN 0.919 nan 8.310 nan 0.000 0.433 56 Y N 2.476 122.799 120.300 0.039 0.000 2.352 56 Y HA -0.000 4.560 4.550 0.017 0.000 0.292 56 Y C 2.560 178.348 175.900 -0.186 0.000 1.136 56 Y CA 1.487 59.567 58.100 -0.033 0.000 1.227 56 Y CB -0.405 38.057 38.460 0.003 0.000 0.991 56 Y HN 0.371 nan 8.280 nan 0.000 0.545 57 Q N -0.526 119.129 119.800 -0.241 0.000 2.378 57 Q HA 0.017 4.367 4.340 0.016 0.000 0.205 57 Q C 1.710 177.630 176.000 -0.134 0.000 0.954 57 Q CA 1.511 57.133 55.803 -0.303 0.000 0.901 57 Q CB 0.194 28.724 28.738 -0.347 0.000 0.981 57 Q HN 0.781 nan 8.270 nan 0.000 0.483 58 I N -5.003 115.521 120.570 -0.077 0.000 4.774 58 I HA 0.168 4.348 4.170 0.016 0.000 0.330 58 I C 1.411 177.583 176.117 0.093 0.000 1.287 58 I CA -0.098 61.214 61.300 0.020 0.000 1.311 58 I CB 0.245 38.232 38.000 -0.022 0.000 1.315 58 I HN -0.136 nan 8.210 nan 0.000 0.459 59 E N 2.650 122.901 120.200 0.086 0.000 2.031 59 E HA 0.122 4.482 4.350 0.016 0.000 0.193 59 E C 1.533 178.131 176.600 -0.004 0.000 0.994 59 E CA 1.364 57.834 56.400 0.117 0.000 0.800 59 E CB -0.296 29.473 29.700 0.114 0.000 0.752 59 E HN 0.673 nan 8.360 nan 0.000 0.447 60 G N 0.418 109.170 108.800 -0.080 0.000 2.553 60 G HA2 -0.242 3.728 3.960 0.016 0.000 0.242 60 G HA3 -0.242 3.728 3.960 0.016 0.000 0.242 60 G C 0.350 175.178 174.900 -0.120 0.000 1.277 60 G CA 0.224 45.282 45.100 -0.070 0.000 0.910 60 G HN 1.018 nan 8.290 nan 0.000 0.576 61 A N -1.149 121.596 122.820 -0.125 0.000 2.596 61 A HA -0.174 4.156 4.320 0.016 0.000 0.300 61 A C 1.454 178.891 177.584 -0.244 0.000 1.495 61 A CA 2.042 53.921 52.037 -0.263 0.000 0.769 61 A CB -2.097 16.510 19.000 -0.655 0.000 1.047 61 A HN 2.400 nan 8.150 nan 0.000 0.436 62 W N 0.583 121.784 121.300 -0.166 0.000 2.364 62 W HA -0.179 4.491 4.660 0.016 0.000 0.281 62 W C 0.594 177.077 176.519 -0.059 0.000 1.219 62 W CA 1.487 58.779 57.345 -0.087 0.000 1.220 62 W CB -0.857 28.591 29.460 -0.020 0.000 1.127 62 W HN 0.979 nan 8.180 nan 0.000 0.556 63 N N -0.259 117.869 118.700 -0.954 0.000 2.299 63 N HA 0.112 4.862 4.740 0.016 0.000 0.246 63 N C -0.623 174.585 175.510 -0.503 0.000 1.254 63 N CA -0.297 52.195 53.050 -0.929 0.000 0.879 63 N CB -0.392 37.153 38.487 -1.570 0.000 1.214 63 N HN 0.138 nan 8.380 nan 0.000 0.510 64 E N 0.123 120.092 120.200 -0.384 0.000 2.254 64 E HA 0.238 4.598 4.350 0.016 0.000 0.261 64 E C -0.543 175.949 176.600 -0.180 0.000 1.051 64 E CA -0.853 55.404 56.400 -0.239 0.000 0.902 64 E CB 0.568 30.167 29.700 -0.169 0.000 1.168 64 E HN 0.047 nan 8.360 nan 0.000 0.423 65 D N 0.526 120.887 120.400 -0.065 0.000 2.733 65 D HA -0.218 4.432 4.640 0.016 0.000 0.232 65 D C 0.749 177.043 176.300 -0.009 0.000 1.161 65 D CA 1.556 55.558 54.000 0.003 0.000 0.653 65 D CB -1.337 39.519 40.800 0.093 0.000 1.052 65 D HN 0.904 nan 8.370 nan 0.000 0.424 66 G N -0.173 108.601 108.800 -0.043 0.000 2.184 66 G HA2 -0.410 3.560 3.960 0.016 0.000 0.264 66 G HA3 -0.410 3.560 3.960 0.016 0.000 0.264 66 G C 0.405 175.292 174.900 -0.022 0.000 0.975 66 G CA 0.692 45.776 45.100 -0.027 0.000 0.642 66 G HN 0.649 nan 8.290 nan 0.000 0.536 67 K N 1.040 121.408 120.400 -0.054 0.000 2.489 67 K HA 0.398 4.728 4.320 0.016 0.000 0.278 67 K C 1.246 177.848 176.600 0.003 0.000 1.000 67 K CA 0.428 56.705 56.287 -0.017 0.000 1.012 67 K CB -0.078 32.373 32.500 -0.081 0.000 0.903 67 K HN 0.356 nan 8.250 nan 0.000 0.485 68 G N 2.840 111.687 108.800 0.078 0.000 2.580 68 G HA2 0.080 4.049 3.960 0.016 0.000 0.278 68 G HA3 0.080 4.049 3.960 0.016 0.000 0.278 68 G C -0.963 174.027 174.900 0.150 0.000 1.212 68 G CA -0.546 44.616 45.100 0.102 0.000 0.939 68 G HN 0.782 nan 8.290 nan 0.000 0.513 69 E N -0.778 119.523 120.200 0.168 0.000 2.313 69 E HA 0.381 4.741 4.350 0.016 0.000 0.276 69 E C 0.475 177.177 176.600 0.169 0.000 1.031 69 E CA -0.337 56.198 56.400 0.224 0.000 0.857 69 E CB 0.686 30.512 29.700 0.210 0.000 1.040 69 E HN 0.502 nan 8.360 nan 0.000 0.408 70 S N 3.331 119.145 115.700 0.190 0.000 2.747 70 S HA 0.254 4.734 4.470 0.016 0.000 0.300 70 S C 1.309 175.951 174.600 0.071 0.000 1.121 70 S CA -0.704 57.570 58.200 0.123 0.000 0.995 70 S CB 0.700 64.019 63.200 0.200 0.000 1.113 70 S HN 0.659 nan 8.310 nan 0.000 0.547 71 I N -2.940 117.637 120.570 0.012 0.000 2.756 71 I HA 0.124 4.304 4.170 0.016 0.000 0.262 71 I C 1.373 177.383 176.117 -0.178 0.000 1.225 71 I CA 0.732 61.976 61.300 -0.094 0.000 1.472 71 I CB -0.351 37.549 38.000 -0.166 0.000 1.094 71 I HN 0.603 nan 8.210 nan 0.000 0.454 72 W N 1.868 123.093 121.300 -0.125 0.000 2.640 72 W HA 0.034 4.703 4.660 0.015 0.000 0.268 72 W C 2.133 178.569 176.519 -0.138 0.000 1.263 72 W CA 0.450 57.652 57.345 -0.239 0.000 1.344 72 W CB 0.028 29.001 29.460 -0.811 0.000 1.093 72 W HN 0.101 nan 8.180 nan 0.000 0.603 73 D N -0.069 120.412 120.400 0.135 0.000 2.117 73 D HA -0.130 4.519 4.640 0.016 0.000 0.198 73 D C 2.184 178.493 176.300 0.015 0.000 0.982 73 D CA 1.095 55.163 54.000 0.115 0.000 0.828 73 D CB -0.119 40.811 40.800 0.217 0.000 0.967 73 D HN 0.063 nan 8.370 nan 0.000 0.464 74 R N 0.155 120.678 120.500 0.038 0.000 2.066 74 R HA -0.070 4.280 4.340 0.016 0.000 0.232 74 R C 2.281 178.580 176.300 -0.002 0.000 1.131 74 R CA 0.310 56.415 56.100 0.008 0.000 0.955 74 R CB -1.140 29.165 30.300 0.008 0.000 0.851 74 R HN 0.229 nan 8.270 nan 0.000 0.432 75 F N 2.145 121.974 119.950 -0.201 0.000 2.161 75 F HA -0.204 4.334 4.527 0.017 0.000 0.300 75 F C 2.142 177.876 175.800 -0.110 0.000 1.089 75 F CA 1.987 59.830 58.000 -0.262 0.000 1.282 75 F CB -0.378 38.251 39.000 -0.618 0.000 1.010 75 F HN 0.096 nan 8.300 nan 0.000 0.485 76 T N -2.718 111.874 114.554 0.065 0.000 3.194 76 T HA 0.066 4.426 4.350 0.016 0.000 0.251 76 T C 1.719 176.384 174.700 -0.058 0.000 1.132 76 T CA 0.217 62.351 62.100 0.057 0.000 1.028 76 T CB -0.384 68.600 68.868 0.193 0.000 0.976 76 T HN 0.295 nan 8.240 nan 0.000 0.535 77 R N 0.113 120.551 120.500 -0.103 0.000 2.265 77 R HA 0.387 4.737 4.340 0.016 0.000 0.194 77 R C 0.224 176.457 176.300 -0.112 0.000 0.931 77 R CA -0.005 56.032 56.100 -0.104 0.000 1.032 77 R CB 0.161 30.405 30.300 -0.093 0.000 0.980 77 R HN 0.437 nan 8.270 nan 0.000 0.497 78 I N 4.565 125.033 120.570 -0.171 0.000 2.436 78 I HA 0.099 4.279 4.170 0.016 0.000 0.289 78 I C -1.881 174.131 176.117 -0.174 0.000 1.083 78 I CA -1.967 59.218 61.300 -0.193 0.000 1.372 78 I CB 0.617 38.434 38.000 -0.305 0.000 1.408 78 I HN -0.183 nan 8.210 nan 0.000 0.516 79 P HA 0.059 nan 4.420 nan 0.000 0.268 79 P C 0.791 178.038 177.300 -0.088 0.000 1.205 79 P CA 0.440 63.492 63.100 -0.080 0.000 0.771 79 P CB 1.156 32.824 31.700 -0.054 0.000 0.858 80 G N 2.817 111.581 108.800 -0.061 0.000 2.268 80 G HA2 -0.247 3.723 3.960 0.016 0.000 0.240 80 G HA3 -0.247 3.723 3.960 0.016 0.000 0.240 80 G C 1.204 176.070 174.900 -0.056 0.000 1.010 80 G CA 0.083 45.154 45.100 -0.049 0.000 0.618 80 G HN 0.494 nan 8.290 nan 0.000 0.516 81 K N -0.072 120.254 120.400 -0.123 0.000 2.155 81 K HA 0.223 4.553 4.320 0.016 0.000 0.203 81 K C 1.090 177.699 176.600 0.015 0.000 1.052 81 K CA 0.849 57.042 56.287 -0.156 0.000 0.948 81 K CB 0.170 32.338 32.500 -0.553 0.000 0.728 81 K HN 0.484 nan 8.250 nan 0.000 0.448 82 I N 1.687 122.283 120.570 0.044 0.000 2.465 82 I HA 0.209 4.389 4.170 0.016 0.000 0.291 82 I C 0.177 176.346 176.117 0.088 0.000 1.014 82 I CA -1.080 60.301 61.300 0.136 0.000 1.093 82 I CB 1.637 39.777 38.000 0.233 0.000 1.267 82 I HN -0.144 nan 8.210 nan 0.000 0.431 83 K N 3.449 123.895 120.400 0.076 0.000 2.485 83 K HA -0.070 4.260 4.320 0.016 0.000 0.277 83 K C 0.827 177.461 176.600 0.056 0.000 0.990 83 K CA 0.467 56.785 56.287 0.051 0.000 0.994 83 K CB 0.171 32.691 32.500 0.033 0.000 0.906 83 K HN 0.644 nan 8.250 nan 0.000 0.488 84 N N 0.965 119.695 118.700 0.050 0.000 2.765 84 N HA -0.220 4.530 4.740 0.016 0.000 0.248 84 N C 0.332 175.883 175.510 0.067 0.000 1.063 84 N CA 1.494 54.578 53.050 0.057 0.000 0.862 84 N CB -1.074 37.455 38.487 0.069 0.000 1.145 84 N HN 0.975 nan 8.380 nan 0.000 0.581 85 G N -0.740 108.100 108.800 0.066 0.000 2.249 85 G HA2 -0.306 3.664 3.960 0.016 0.000 0.273 85 G HA3 -0.306 3.664 3.960 0.016 0.000 0.273 85 G C -0.381 174.579 174.900 0.099 0.000 1.036 85 G CA 0.419 45.557 45.100 0.063 0.000 0.824 85 G HN 0.655 nan 8.290 nan 0.000 0.504 86 D N 0.142 120.640 120.400 0.163 0.000 2.344 86 D HA 0.609 5.259 4.640 0.016 0.000 0.244 86 D C 0.858 177.322 176.300 0.274 0.000 1.134 86 D CA 0.899 55.050 54.000 0.252 0.000 0.930 86 D CB 1.588 42.575 40.800 0.312 0.000 1.175 86 D HN 0.664 nan 8.370 nan 0.000 0.437 87 S N -1.473 114.281 115.700 0.089 0.000 2.685 87 S HA 0.613 5.093 4.470 0.016 0.000 0.282 87 S C 0.515 174.670 174.600 -0.742 0.000 1.159 87 S CA -0.672 57.362 58.200 -0.277 0.000 0.833 87 S CB 1.519 64.613 63.200 -0.177 0.000 1.151 87 S HN 0.328 nan 8.310 nan 0.000 0.485 88 G N -0.111 108.119 108.800 -0.951 0.000 3.371 88 G HA2 0.186 4.156 3.960 0.016 0.000 0.248 88 G HA3 0.186 4.156 3.960 0.016 0.000 0.248 88 G C 0.238 174.801 174.900 -0.562 0.000 1.161 88 G CA -0.136 44.293 45.100 -1.119 0.000 0.796 88 G HN 0.662 nan 8.290 nan 0.000 0.539 89 D N 0.467 120.643 120.400 -0.373 0.000 2.133 89 D HA -0.138 4.512 4.640 0.016 0.000 0.192 89 D C 2.406 178.715 176.300 0.016 0.000 1.001 89 D CA 1.217 55.079 54.000 -0.229 0.000 0.844 89 D CB 0.207 40.848 40.800 -0.266 0.000 0.944 89 D HN 0.277 nan 8.370 nan 0.000 0.447 90 V N -0.661 119.232 119.914 -0.035 0.000 2.911 90 V HA 0.342 4.472 4.120 0.016 0.000 0.237 90 V C 1.303 177.401 176.094 0.008 0.000 1.156 90 V CA 0.678 62.990 62.300 0.021 0.000 1.180 90 V CB -0.106 31.739 31.823 0.037 0.000 0.932 90 V HN 0.363 nan 8.190 nan 0.000 0.483 91 A N 0.131 122.951 122.820 -0.001 0.000 5.483 91 A HA -0.382 3.948 4.320 0.016 0.000 0.309 91 A C 1.460 179.190 177.584 0.244 0.000 1.898 91 A CA 1.798 53.901 52.037 0.110 0.000 0.716 91 A CB -2.028 16.969 19.000 -0.006 0.000 1.309 91 A HN 0.593 nan 8.150 nan 0.000 0.380 92 C N 0.034 119.481 119.300 0.245 0.000 2.626 92 C HA 0.425 4.895 4.460 0.016 0.000 0.266 92 C C 1.128 176.204 174.990 0.144 0.000 1.317 92 C CA 1.130 60.270 59.018 0.203 0.000 1.716 92 C CB -1.417 26.419 27.740 0.160 0.000 1.819 92 C HN 1.101 nan 8.230 nan 0.000 0.578 93 D N -0.127 120.349 120.400 0.127 0.000 2.811 93 D HA -0.270 4.380 4.640 0.016 0.000 0.231 93 D C 0.722 177.099 176.300 0.128 0.000 1.157 93 D CA 1.064 55.129 54.000 0.108 0.000 0.716 93 D CB -1.369 39.510 40.800 0.130 0.000 1.077 93 D HN 0.730 nan 8.370 nan 0.000 0.428 94 H N -1.243 117.866 119.070 0.066 0.000 2.421 94 H HA -0.131 4.435 4.556 0.017 0.000 0.298 94 H C 1.680 177.092 175.328 0.139 0.000 1.087 94 H CA 2.183 58.302 56.048 0.117 0.000 1.330 94 H CB -0.267 29.582 29.762 0.145 0.000 1.388 94 H HN 0.507 nan 8.280 nan 0.000 0.526 95 Y N 0.146 120.293 120.300 -0.255 0.000 2.207 95 Y HA -0.258 4.302 4.550 0.016 0.000 0.287 95 Y C 1.880 177.585 175.900 -0.325 0.000 1.156 95 Y CA 2.383 60.093 58.100 -0.650 0.000 1.182 95 Y CB -0.291 37.691 38.460 -0.797 0.000 0.979 95 Y HN 0.496 nan 8.280 nan 0.000 0.521 96 H N -1.677 117.391 119.070 -0.004 0.000 2.520 96 H HA 0.220 4.786 4.556 0.017 0.000 0.279 96 H C 1.255 176.563 175.328 -0.034 0.000 0.990 96 H CA 0.438 56.478 56.048 -0.012 0.000 1.288 96 H CB 0.261 30.043 29.762 0.033 0.000 1.446 96 H HN 0.114 nan 8.280 nan 0.000 0.538 97 R N 1.058 121.600 120.500 0.070 0.000 2.507 97 R HA 0.031 4.381 4.340 0.016 0.000 0.298 97 R C 0.639 176.859 176.300 -0.133 0.000 0.999 97 R CA -0.163 55.914 56.100 -0.039 0.000 1.082 97 R CB 0.066 30.377 30.300 0.018 0.000 1.246 97 R HN 0.474 nan 8.270 nan 0.000 0.553 98 Y N 0.224 120.350 120.300 -0.290 0.000 2.315 98 Y HA -0.102 4.458 4.550 0.017 0.000 0.288 98 Y C 1.351 177.159 175.900 -0.154 0.000 1.154 98 Y CA 0.961 58.830 58.100 -0.384 0.000 1.229 98 Y CB -0.324 37.846 38.460 -0.483 0.000 0.980 98 Y HN 0.014 nan 8.280 nan 0.000 0.540 99 E N 0.377 120.046 120.200 -0.886 0.000 2.106 99 E HA -0.241 4.119 4.350 0.016 0.000 0.192 99 E C 2.184 178.619 176.600 -0.275 0.000 0.984 99 E CA 1.124 57.170 56.400 -0.590 0.000 0.806 99 E CB -0.182 29.140 29.700 -0.630 0.000 0.750 99 E HN 0.736 nan 8.360 nan 0.000 0.458 100 Q N 0.893 120.563 119.800 -0.216 0.000 2.079 100 Q HA -0.185 4.165 4.340 0.016 0.000 0.200 100 Q C 1.326 177.278 176.000 -0.079 0.000 0.974 100 Q CA 1.406 57.137 55.803 -0.120 0.000 0.840 100 Q CB 0.171 28.858 28.738 -0.086 0.000 0.898 100 Q HN 0.152 nan 8.270 nan 0.000 0.430 101 D N 0.564 120.939 120.400 -0.042 0.000 2.178 101 D HA -0.112 4.538 4.640 0.016 0.000 0.202 101 D C 1.957 178.207 176.300 -0.084 0.000 0.974 101 D CA 0.708 54.701 54.000 -0.011 0.000 0.841 101 D CB -0.053 40.828 40.800 0.136 0.000 0.953 101 D HN 0.318 nan 8.370 nan 0.000 0.478 102 L N 0.448 121.614 121.223 -0.094 0.000 2.141 102 L HA -0.168 4.182 4.340 0.016 0.000 0.209 102 L C 2.045 178.851 176.870 -0.106 0.000 1.094 102 L CA 0.974 55.739 54.840 -0.126 0.000 0.763 102 L CB -0.144 41.856 42.059 -0.099 0.000 0.908 102 L HN -0.060 nan 8.230 nan 0.000 0.437 103 D N 0.013 120.357 120.400 -0.093 0.000 2.149 103 D HA -0.141 4.509 4.640 0.016 0.000 0.201 103 D C 2.317 178.580 176.300 -0.061 0.000 0.972 103 D CA 0.854 54.809 54.000 -0.074 0.000 0.835 103 D CB 0.108 40.864 40.800 -0.072 0.000 0.966 103 D HN 0.156 nan 8.370 nan 0.000 0.476 104 L N -0.223 120.965 121.223 -0.060 0.000 2.083 104 L HA -0.159 4.190 4.340 0.016 0.000 0.209 104 L C 2.571 179.416 176.870 -0.042 0.000 1.083 104 L CA 0.878 55.693 54.840 -0.042 0.000 0.752 104 L CB -0.384 41.655 42.059 -0.034 0.000 0.899 104 L HN 0.194 nan 8.230 nan 0.000 0.433 105 M N -1.039 118.517 119.600 -0.073 0.000 2.117 105 M HA -0.227 4.263 4.480 0.016 0.000 0.262 105 M C 2.476 178.750 176.300 -0.043 0.000 1.065 105 M CA 1.620 56.880 55.300 -0.067 0.000 1.114 105 M CB -0.425 32.089 32.600 -0.144 0.000 1.361 105 M HN 0.147 nan 8.290 nan 0.000 0.408 106 R N 0.491 120.960 120.500 -0.052 0.000 2.081 106 R HA -0.173 4.177 4.340 0.016 0.000 0.235 106 R C 2.040 178.317 176.300 -0.038 0.000 1.131 106 R CA 1.662 57.737 56.100 -0.042 0.000 0.960 106 R CB -0.157 30.118 30.300 -0.043 0.000 0.856 106 R HN 0.476 nan 8.270 nan 0.000 0.436 107 Q N 0.084 119.863 119.800 -0.036 0.000 2.181 107 Q HA -0.151 4.199 4.340 0.016 0.000 0.205 107 Q C 2.028 178.008 176.000 -0.033 0.000 0.980 107 Q CA 1.449 57.234 55.803 -0.031 0.000 0.862 107 Q CB 0.005 28.729 28.738 -0.023 0.000 0.905 107 Q HN 0.416 nan 8.270 nan 0.000 0.429 108 L N -1.437 119.770 121.223 -0.027 0.000 2.446 108 L HA 0.117 4.467 4.340 0.016 0.000 0.219 108 L C 1.197 178.013 176.870 -0.089 0.000 1.116 108 L CA 0.460 55.278 54.840 -0.038 0.000 0.844 108 L CB -0.031 42.039 42.059 0.020 0.000 0.970 108 L HN 0.417 nan 8.230 nan 0.000 0.457 109 G N 0.873 109.632 108.800 -0.068 0.000 2.147 109 G HA2 -0.261 3.709 3.960 0.016 0.000 0.244 109 G HA3 -0.261 3.709 3.960 0.016 0.000 0.244 109 G C 0.243 175.103 174.900 -0.066 0.000 1.005 109 G CA -0.322 44.732 45.100 -0.077 0.000 0.713 109 G HN 0.204 nan 8.290 nan 0.000 0.515 110 L N -0.224 120.982 121.223 -0.030 0.000 2.559 110 L HA 0.102 4.452 4.340 0.016 0.000 0.282 110 L C 1.790 178.677 176.870 0.028 0.000 1.232 110 L CA 0.109 54.962 54.840 0.020 0.000 0.885 110 L CB 0.329 42.438 42.059 0.083 0.000 1.131 110 L HN 0.051 nan 8.230 nan 0.000 0.498 111 K N 0.858 121.285 120.400 0.044 0.000 2.314 111 K HA 0.101 4.431 4.320 0.016 0.000 0.198 111 K C 0.671 177.283 176.600 0.020 0.000 1.045 111 K CA 0.433 56.739 56.287 0.032 0.000 0.988 111 K CB 0.387 32.910 32.500 0.039 0.000 0.783 111 K HN 0.683 nan 8.250 nan 0.000 0.484 112 T N -0.732 113.839 114.554 0.029 0.000 2.853 112 T HA 0.411 4.771 4.350 0.016 0.000 0.311 112 T C -2.293 172.551 174.700 0.240 0.000 1.307 112 T CA -0.674 61.471 62.100 0.075 0.000 1.019 112 T CB 1.148 70.005 68.868 -0.017 0.000 1.264 112 T HN 0.074 nan 8.240 nan 0.000 0.497 113 Y N 2.700 123.109 120.300 0.181 0.000 2.386 113 Y HA 0.672 5.232 4.550 0.017 0.000 0.334 113 Y C -0.680 175.405 175.900 0.309 0.000 1.002 113 Y CA -1.102 57.147 58.100 0.248 0.000 1.068 113 Y CB 1.333 39.881 38.460 0.147 0.000 1.203 113 Y HN 0.746 nan 8.280 nan 0.000 0.443 114 R N 7.178 127.515 120.500 -0.272 0.000 2.255 114 R HA 0.566 4.916 4.340 0.016 0.000 0.326 114 R C -1.718 174.202 176.300 -0.634 0.000 0.986 114 R CA -0.368 55.449 56.100 -0.473 0.000 0.847 114 R CB 0.466 30.430 30.300 -0.560 0.000 1.111 114 R HN 0.615 nan 8.270 nan 0.000 0.452 115 F N 0.706 120.291 119.950 -0.608 0.000 2.675 115 F HA 0.667 5.204 4.527 0.018 0.000 0.324 115 F C -0.992 174.722 175.800 -0.143 0.000 1.106 115 F CA -1.181 56.595 58.000 -0.374 0.000 0.970 115 F CB 1.262 40.117 39.000 -0.242 0.000 1.385 115 F HN 0.403 nan 8.300 nan 0.000 0.489 116 S N 0.571 116.301 115.700 0.051 0.000 2.607 116 S HA 0.802 5.282 4.470 0.016 0.000 0.303 116 S C -1.039 173.690 174.600 0.215 0.000 1.086 116 S CA -0.731 57.470 58.200 0.002 0.000 0.995 116 S CB 1.479 64.731 63.200 0.087 0.000 1.084 116 S HN 0.702 nan 8.310 nan 0.000 0.507 117 I N 1.959 122.577 120.570 0.080 0.000 2.359 117 I HA 0.472 4.652 4.170 0.016 0.000 0.294 117 I C 0.469 176.736 176.117 0.249 0.000 0.987 117 I CA -0.809 60.468 61.300 -0.038 0.000 1.225 117 I CB 1.557 39.423 38.000 -0.222 0.000 1.366 117 I HN 0.896 nan 8.210 nan 0.000 0.466 118 A N 6.794 129.852 122.820 0.396 0.000 2.410 118 A HA 0.007 4.337 4.320 0.016 0.000 0.292 118 A C 0.711 178.566 177.584 0.452 0.000 1.232 118 A CA -0.343 51.967 52.037 0.454 0.000 0.893 118 A CB -0.226 19.065 19.000 0.485 0.000 1.131 118 A HN 0.961 nan 8.150 nan 0.000 0.530 119 W N 3.474 124.859 121.300 0.143 0.000 2.321 119 W HA -0.290 4.379 4.660 0.016 0.000 0.306 119 W C 1.905 178.445 176.519 0.035 0.000 1.217 119 W CA 2.065 59.313 57.345 -0.162 0.000 1.257 119 W CB -0.652 28.607 29.460 -0.336 0.000 1.145 119 W HN 0.738 nan 8.180 nan 0.000 0.509 120 A N 0.323 123.334 122.820 0.317 0.000 2.125 120 A HA -0.165 4.165 4.320 0.016 0.000 0.219 120 A C 2.112 179.850 177.584 0.258 0.000 1.156 120 A CA 1.493 53.669 52.037 0.232 0.000 0.671 120 A CB -0.625 18.492 19.000 0.195 0.000 0.794 120 A HN 0.380 nan 8.150 nan 0.000 0.459 121 R N -0.850 119.840 120.500 0.317 0.000 2.161 121 R HA 0.070 4.420 4.340 0.016 0.000 0.213 121 R C 1.468 177.970 176.300 0.336 0.000 1.055 121 R CA 0.825 57.105 56.100 0.299 0.000 0.996 121 R CB -0.067 30.469 30.300 0.393 0.000 0.901 121 R HN 0.446 nan 8.270 nan 0.000 0.456 122 I N 0.273 121.085 120.570 0.405 0.000 2.585 122 I HA -0.049 4.131 4.170 0.016 0.000 0.254 122 I C 0.410 176.737 176.117 0.349 0.000 1.129 122 I CA 1.201 62.743 61.300 0.403 0.000 1.455 122 I CB -0.302 37.995 38.000 0.495 0.000 1.111 122 I HN 0.083 nan 8.210 nan 0.000 0.433 123 Q N 1.650 121.684 119.800 0.390 0.000 2.891 123 Q HA 0.225 4.575 4.340 0.016 0.000 0.242 123 Q C -1.856 174.303 176.000 0.265 0.000 0.959 123 Q CA -1.433 54.559 55.803 0.315 0.000 0.707 123 Q CB 2.199 31.242 28.738 0.509 0.000 1.283 123 Q HN 0.099 nan 8.270 nan 0.000 0.480 124 P HA -0.143 nan 4.420 nan 0.000 0.229 124 P C -0.364 176.948 177.300 0.020 0.000 1.160 124 P CA 1.188 64.353 63.100 0.109 0.000 0.777 124 P CB 0.440 32.176 31.700 0.061 0.000 0.814 125 D N -2.528 117.687 120.400 -0.309 0.000 2.664 125 D HA 0.115 4.765 4.640 0.016 0.000 0.292 125 D C 0.855 176.399 176.300 -1.260 0.000 1.214 125 D CA -0.557 53.117 54.000 -0.544 0.000 0.932 125 D CB -0.036 40.618 40.800 -0.243 0.000 1.420 125 D HN -0.268 nan 8.370 nan 0.000 0.471 126 S N -0.727 114.499 115.700 -0.789 0.000 2.493 126 S HA -0.211 4.269 4.470 0.016 0.000 0.243 126 S C 1.665 175.908 174.600 -0.594 0.000 0.991 126 S CA 1.255 59.031 58.200 -0.708 0.000 0.957 126 S CB -1.006 62.094 63.200 -0.166 0.000 0.756 126 S HN 0.615 nan 8.310 nan 0.000 0.521 127 S N 1.742 117.161 115.700 -0.469 0.000 2.481 127 S HA 0.026 4.506 4.470 0.016 0.000 0.231 127 S C 1.041 175.458 174.600 -0.304 0.000 0.996 127 S CA 0.440 58.466 58.200 -0.290 0.000 0.942 127 S CB -0.651 62.435 63.200 -0.190 0.000 0.768 127 S HN 0.660 nan 8.310 nan 0.000 0.520 128 R N -0.212 119.990 120.500 -0.495 0.000 3.989 128 R HA -0.123 4.227 4.340 0.016 0.000 0.377 128 R C -0.596 175.649 176.300 -0.092 0.000 1.158 128 R CA 1.066 56.977 56.100 -0.315 0.000 1.035 128 R CB -2.023 28.178 30.300 -0.165 0.000 1.557 128 R HN 0.551 nan 8.270 nan 0.000 0.551 129 Q N 1.116 120.856 119.800 -0.101 0.000 2.352 129 Q HA 0.166 4.516 4.340 0.016 0.000 0.260 129 Q C 0.568 176.592 176.000 0.039 0.000 0.976 129 Q CA 0.081 55.873 55.803 -0.019 0.000 0.881 129 Q CB 0.690 29.409 28.738 -0.032 0.000 1.235 129 Q HN 0.092 nan 8.270 nan 0.000 0.419 130 I N 2.561 123.180 120.570 0.082 0.000 2.471 130 I HA -0.012 4.168 4.170 0.016 0.000 0.286 130 I C 0.582 176.770 176.117 0.119 0.000 1.079 130 I CA -0.024 61.355 61.300 0.133 0.000 1.398 130 I CB -0.049 38.037 38.000 0.143 0.000 1.403 130 I HN 0.542 nan 8.210 nan 0.000 0.530 131 N N 5.802 124.591 118.700 0.149 0.000 2.415 131 N HA 0.067 4.817 4.740 0.016 0.000 0.246 131 N C 1.027 176.633 175.510 0.159 0.000 1.078 131 N CA -0.333 52.798 53.050 0.134 0.000 0.942 131 N CB 0.771 39.343 38.487 0.142 0.000 1.140 131 N HN 0.319 nan 8.380 nan 0.000 0.501 132 Q N 2.478 122.354 119.800 0.128 0.000 2.226 132 Q HA -0.124 4.226 4.340 0.016 0.000 0.204 132 Q C 1.236 177.323 176.000 0.145 0.000 0.975 132 Q CA 1.308 57.189 55.803 0.131 0.000 0.866 132 Q CB 0.002 28.799 28.738 0.097 0.000 0.915 132 Q HN 0.646 nan 8.270 nan 0.000 0.440 133 R N -0.337 120.248 120.500 0.141 0.000 2.090 133 R HA -0.039 4.311 4.340 0.016 0.000 0.228 133 R C 2.391 178.823 176.300 0.220 0.000 1.110 133 R CA 1.133 57.326 56.100 0.155 0.000 0.973 133 R CB -0.472 29.908 30.300 0.133 0.000 0.869 133 R HN 0.315 nan 8.270 nan 0.000 0.440 134 G N 1.052 109.999 108.800 0.246 0.000 2.408 134 G HA2 -0.230 3.740 3.960 0.016 0.000 0.217 134 G HA3 -0.230 3.740 3.960 0.016 0.000 0.217 134 G C 1.275 176.434 174.900 0.433 0.000 1.150 134 G CA 0.249 45.555 45.100 0.343 0.000 0.776 134 G HN 0.133 nan 8.290 nan 0.000 0.542 135 L N 0.975 122.417 121.223 0.364 0.000 2.141 135 L HA 0.049 4.399 4.340 0.016 0.000 0.209 135 L C 2.002 179.033 176.870 0.268 0.000 1.094 135 L CA 1.636 56.698 54.840 0.370 0.000 0.763 135 L CB -0.482 41.742 42.059 0.275 0.000 0.908 135 L HN 0.076 nan 8.230 nan 0.000 0.437 136 D N -0.950 119.565 120.400 0.193 0.000 2.123 136 D HA -0.256 4.393 4.640 0.016 0.000 0.196 136 D C 2.011 178.330 176.300 0.032 0.000 0.992 136 D CA 1.362 55.427 54.000 0.108 0.000 0.833 136 D CB -0.254 40.603 40.800 0.095 0.000 0.954 136 D HN 0.381 nan 8.370 nan 0.000 0.455 137 F N 1.028 120.893 119.950 -0.140 0.000 2.069 137 F HA -0.277 4.260 4.527 0.016 0.000 0.298 137 F C 2.030 177.539 175.800 -0.486 0.000 1.113 137 F CA 1.403 59.141 58.000 -0.437 0.000 1.214 137 F CB -0.740 37.950 39.000 -0.516 0.000 0.978 137 F HN -0.062 nan 8.300 nan 0.000 0.474 138 Y N 0.255 120.406 120.300 -0.248 0.000 2.293 138 Y HA -0.098 4.462 4.550 0.017 0.000 0.291 138 Y C 2.732 178.497 175.900 -0.224 0.000 1.137 138 Y CA 1.591 59.502 58.100 -0.315 0.000 1.202 138 Y CB -0.851 37.650 38.460 0.069 0.000 0.990 138 Y HN 0.086 nan 8.280 nan 0.000 0.537 139 R N 0.735 121.236 120.500 0.002 0.000 2.075 139 R HA -0.119 4.231 4.340 0.016 0.000 0.232 139 R C 2.134 178.388 176.300 -0.078 0.000 1.126 139 R CA 1.282 57.392 56.100 0.016 0.000 0.963 139 R CB -0.085 30.249 30.300 0.056 0.000 0.858 139 R HN 0.239 nan 8.270 nan 0.000 0.435 140 R N 0.225 120.610 120.500 -0.192 0.000 2.092 140 R HA -0.113 4.237 4.340 0.016 0.000 0.231 140 R C 2.345 178.490 176.300 -0.258 0.000 1.119 140 R CA 1.162 57.147 56.100 -0.191 0.000 0.970 140 R CB -0.421 29.750 30.300 -0.215 0.000 0.864 140 R HN 0.197 nan 8.270 nan 0.000 0.440 141 L N 0.725 121.612 121.223 -0.561 0.000 1.994 141 L HA -0.147 4.202 4.340 0.016 0.000 0.208 141 L C 2.092 178.811 176.870 -0.253 0.000 1.071 141 L CA 1.636 56.163 54.840 -0.521 0.000 0.745 141 L CB -0.426 41.102 42.059 -0.883 0.000 0.892 141 L HN -0.114 nan 8.230 nan 0.000 0.431 142 V N 0.095 119.898 119.914 -0.185 0.000 2.407 142 V HA -0.310 3.820 4.120 0.016 0.000 0.248 142 V C 2.606 178.731 176.094 0.051 0.000 1.055 142 V CA 2.000 64.276 62.300 -0.039 0.000 1.049 142 V CB -0.765 31.102 31.823 0.075 0.000 0.662 142 V HN 0.675 nan 8.190 nan 0.000 0.455 143 E N 0.478 120.710 120.200 0.055 0.000 2.110 143 E HA -0.165 4.195 4.350 0.016 0.000 0.193 143 E C 2.246 178.889 176.600 0.072 0.000 0.988 143 E CA 1.401 57.860 56.400 0.099 0.000 0.804 143 E CB -0.442 29.290 29.700 0.053 0.000 0.745 143 E HN 0.554 nan 8.360 nan 0.000 0.458 144 G N 1.128 109.941 108.800 0.022 0.000 2.408 144 G HA2 -0.191 3.779 3.960 0.016 0.000 0.217 144 G HA3 -0.191 3.779 3.960 0.016 0.000 0.217 144 G C 1.574 176.466 174.900 -0.013 0.000 1.150 144 G CA 0.582 45.690 45.100 0.013 0.000 0.776 144 G HN 0.201 nan 8.290 nan 0.000 0.542 145 L N -0.328 120.863 121.223 -0.054 0.000 2.017 145 L HA -0.078 4.272 4.340 0.016 0.000 0.208 145 L C 2.760 179.569 176.870 -0.101 0.000 1.073 145 L CA 1.024 55.804 54.840 -0.100 0.000 0.745 145 L CB -0.526 41.445 42.059 -0.147 0.000 0.894 145 L HN 0.205 nan 8.230 nan 0.000 0.432 146 H N -0.218 118.864 119.070 0.020 0.000 2.423 146 H HA -0.158 4.407 4.556 0.016 0.000 0.297 146 H C 2.173 177.508 175.328 0.012 0.000 1.075 146 H CA 1.286 57.347 56.048 0.021 0.000 1.342 146 H CB 0.091 29.866 29.762 0.022 0.000 1.395 146 H HN 0.112 nan 8.280 nan 0.000 0.530 147 K N 1.401 121.870 120.400 0.116 0.000 2.152 147 K HA -0.090 4.240 4.320 0.016 0.000 0.206 147 K C 1.445 178.065 176.600 0.033 0.000 1.048 147 K CA 1.051 57.375 56.287 0.061 0.000 0.933 147 K CB 0.146 32.668 32.500 0.036 0.000 0.721 147 K HN 0.151 nan 8.250 nan 0.000 0.447 148 R N 0.391 120.902 120.500 0.019 0.000 2.507 148 R HA 0.112 4.462 4.340 0.016 0.000 0.298 148 R C -0.657 175.648 176.300 0.008 0.000 0.999 148 R CA 0.257 56.358 56.100 0.001 0.000 1.082 148 R CB 0.376 30.663 30.300 -0.021 0.000 1.246 148 R HN 0.148 nan 8.270 nan 0.000 0.553 149 D N 1.051 121.470 120.400 0.031 0.000 2.772 149 D HA -0.192 4.458 4.640 0.016 0.000 0.233 149 D C -0.585 175.726 176.300 0.019 0.000 1.143 149 D CA 1.153 55.177 54.000 0.041 0.000 0.700 149 D CB -0.954 39.866 40.800 0.033 0.000 1.076 149 D HN 0.383 nan 8.370 nan 0.000 0.430 150 I N 0.986 121.549 120.570 -0.013 0.000 2.355 150 I HA 0.199 4.379 4.170 0.016 0.000 0.288 150 I C 0.871 176.947 176.117 -0.067 0.000 0.999 150 I CA -0.745 60.546 61.300 -0.015 0.000 1.163 150 I CB 1.349 39.345 38.000 -0.006 0.000 1.316 150 I HN -0.186 nan 8.210 nan 0.000 0.454 151 L N 8.293 129.502 121.223 -0.023 0.000 2.410 151 L HA 0.252 4.602 4.340 0.016 0.000 0.273 151 L C -2.271 174.587 176.870 -0.020 0.000 1.144 151 L CA -1.504 53.311 54.840 -0.042 0.000 0.863 151 L CB 0.218 42.281 42.059 0.006 0.000 1.140 151 L HN 0.204 nan 8.230 nan 0.000 0.463 152 P HA 0.241 nan 4.420 nan 0.000 0.285 152 P C -0.793 176.451 177.300 -0.094 0.000 1.259 152 P CA -0.349 62.766 63.100 0.025 0.000 0.794 152 P CB 1.073 32.790 31.700 0.029 0.000 0.940 153 M N 3.023 122.537 119.600 -0.143 0.000 2.142 153 M HA 0.686 5.176 4.480 0.016 0.000 0.299 153 M C -1.487 174.402 176.300 -0.684 0.000 0.960 153 M CA -0.608 54.466 55.300 -0.376 0.000 0.920 153 M CB 1.381 33.765 32.600 -0.360 0.000 1.541 153 M HN 0.332 nan 8.290 nan 0.000 0.429 154 A N 3.389 125.691 122.820 -0.864 0.000 2.318 154 A HA 0.755 5.085 4.320 0.016 0.000 0.324 154 A C -0.589 176.636 177.584 -0.597 0.000 1.170 154 A CA -0.538 50.810 52.037 -1.148 0.000 0.810 154 A CB 1.109 19.340 19.000 -1.281 0.000 1.198 154 A HN 0.739 nan 8.150 nan 0.000 0.484 155 T N 3.723 117.984 114.554 -0.488 0.000 2.743 155 T HA 0.332 4.692 4.350 0.016 0.000 0.292 155 T C 1.353 176.027 174.700 -0.045 0.000 0.972 155 T CA -0.203 61.794 62.100 -0.172 0.000 0.967 155 T CB 0.623 69.438 68.868 -0.090 0.000 0.926 155 T HN 0.493 nan 8.240 nan 0.000 0.459 156 L N 2.256 123.527 121.223 0.080 0.000 2.093 156 L HA 0.072 4.422 4.340 0.016 0.000 0.208 156 L C 0.327 177.470 176.870 0.454 0.000 1.085 156 L CA 1.133 56.081 54.840 0.180 0.000 0.755 156 L CB -0.002 42.081 42.059 0.039 0.000 0.904 156 L HN 0.599 nan 8.230 nan 0.000 0.435 157 Y N -0.788 119.632 120.300 0.199 0.000 2.332 157 Y HA 0.299 4.859 4.550 0.017 0.000 0.326 157 Y C -0.268 175.705 175.900 0.122 0.000 0.978 157 Y CA -1.002 57.207 58.100 0.182 0.000 1.205 157 Y CB 0.464 38.816 38.460 -0.180 0.000 1.131 157 Y HN -0.031 nan 8.280 nan 0.000 0.462 158 H N 7.011 125.882 119.070 -0.331 0.000 2.500 158 H HA 0.152 4.718 4.556 0.018 0.000 0.243 158 H C -0.583 174.459 175.328 -0.477 0.000 1.318 158 H CA -0.124 55.660 56.048 -0.439 0.000 1.077 158 H CB -0.143 29.438 29.762 -0.303 0.000 1.748 158 H HN 0.987 nan 8.280 nan 0.000 0.556 159 W N -0.262 120.506 121.300 -0.885 0.000 1.000 159 W HA -0.235 4.434 4.660 0.016 0.000 0.227 159 W C 0.193 176.642 176.519 -0.116 0.000 0.947 159 W CA 0.811 57.860 57.345 -0.494 0.000 0.364 159 W CB -2.017 27.226 29.460 -0.362 0.000 1.946 159 W HN 0.524 nan 8.180 nan 0.000 1.229 160 D N 1.807 122.291 120.400 0.139 0.000 2.608 160 D HA 0.384 5.034 4.640 0.016 0.000 0.224 160 D C 0.294 176.795 176.300 0.335 0.000 1.123 160 D CA -0.163 54.028 54.000 0.317 0.000 1.030 160 D CB -0.446 40.545 40.800 0.318 0.000 1.093 160 D HN 0.085 nan 8.370 nan 0.000 0.497 161 L N 1.526 122.987 121.223 0.397 0.000 2.453 161 L HA 0.267 4.616 4.340 0.016 0.000 0.272 161 L C -2.413 174.393 176.870 -0.108 0.000 1.182 161 L CA -1.432 53.560 54.840 0.254 0.000 0.858 161 L CB 0.333 42.504 42.059 0.188 0.000 1.120 161 L HN 0.033 nan 8.230 nan 0.000 0.474 162 P HA 0.041 nan 4.420 nan 0.000 0.268 162 P C -0.312 176.713 177.300 -0.458 0.000 1.205 162 P CA -0.094 62.726 63.100 -0.467 0.000 0.771 162 P CB 0.676 31.844 31.700 -0.886 0.000 0.858 163 Q N 4.101 123.798 119.800 -0.172 0.000 2.181 163 Q HA -0.162 4.188 4.340 0.016 0.000 0.205 163 Q C 1.546 177.472 176.000 -0.123 0.000 0.980 163 Q CA 1.886 57.620 55.803 -0.115 0.000 0.862 163 Q CB -0.657 28.086 28.738 0.009 0.000 0.905 163 Q HN 0.674 nan 8.270 nan 0.000 0.429 164 W N -1.187 120.018 121.300 -0.159 0.000 2.402 164 W HA -0.050 4.620 4.660 0.017 0.000 0.286 164 W C 1.200 177.600 176.519 -0.199 0.000 1.221 164 W CA 0.947 58.201 57.345 -0.152 0.000 1.257 164 W CB -0.787 28.591 29.460 -0.135 0.000 1.120 164 W HN -0.007 nan 8.180 nan 0.000 0.551 165 V N 1.733 120.964 119.914 -1.139 0.000 2.453 165 V HA -0.274 3.855 4.120 0.016 0.000 0.247 165 V C 2.571 178.303 176.094 -0.603 0.000 1.048 165 V CA 2.514 64.124 62.300 -1.151 0.000 1.049 165 V CB -0.961 29.913 31.823 -1.581 0.000 0.672 165 V HN 0.082 nan 8.190 nan 0.000 0.457 166 E N 0.750 120.658 120.200 -0.487 0.000 2.110 166 E HA -0.225 4.135 4.350 0.016 0.000 0.193 166 E C 1.746 178.237 176.600 -0.182 0.000 0.988 166 E CA 1.464 57.682 56.400 -0.303 0.000 0.804 166 E CB -0.317 29.245 29.700 -0.231 0.000 0.745 166 E HN 0.550 nan 8.360 nan 0.000 0.458 167 D N 0.432 120.754 120.400 -0.130 0.000 2.264 167 D HA -0.110 4.540 4.640 0.016 0.000 0.208 167 D C 0.541 176.817 176.300 -0.041 0.000 0.966 167 D CA 0.771 54.740 54.000 -0.050 0.000 0.864 167 D CB 0.000 40.806 40.800 0.009 0.000 0.933 167 D HN 0.448 nan 8.370 nan 0.000 0.499 168 E N -0.605 119.551 120.200 -0.074 0.000 2.394 168 E HA 0.315 4.675 4.350 0.016 0.000 0.191 168 E C 1.044 177.592 176.600 -0.085 0.000 1.044 168 E CA -0.000 56.371 56.400 -0.049 0.000 0.939 168 E CB 0.715 30.410 29.700 -0.009 0.000 1.089 168 E HN 0.236 nan 8.360 nan 0.000 0.456 169 G N 0.469 109.210 108.800 -0.097 0.000 2.278 169 G HA2 -0.237 3.733 3.960 0.016 0.000 0.210 169 G HA3 -0.237 3.733 3.960 0.016 0.000 0.210 169 G C 0.785 175.616 174.900 -0.115 0.000 1.000 169 G CA -0.318 44.735 45.100 -0.079 0.000 0.635 169 G HN 0.733 nan 8.290 nan 0.000 0.495 170 G N -0.451 108.198 108.800 -0.251 0.000 2.564 170 G HA2 -0.270 3.700 3.960 0.016 0.000 0.273 170 G HA3 -0.270 3.700 3.960 0.016 0.000 0.273 170 G C 0.693 175.377 174.900 -0.359 0.000 1.242 170 G CA 0.784 45.656 45.100 -0.380 0.000 0.951 170 G HN 1.096 nan 8.290 nan 0.000 0.564 171 W N 0.598 121.902 121.300 0.007 0.000 2.961 171 W HA 0.348 5.019 4.660 0.018 0.000 0.240 171 W C 2.426 178.945 176.519 -0.000 0.000 1.305 171 W CA 0.116 57.442 57.345 -0.033 0.000 1.465 171 W CB -0.161 29.247 29.460 -0.087 0.000 1.135 171 W HN 0.315 nan 8.180 nan 0.000 0.688 172 L N -0.477 120.829 121.223 0.137 0.000 2.270 172 L HA 0.010 4.360 4.340 0.016 0.000 0.210 172 L C 1.548 178.536 176.870 0.197 0.000 1.104 172 L CA 0.464 55.355 54.840 0.085 0.000 0.804 172 L CB -0.487 41.594 42.059 0.036 0.000 0.937 172 L HN -0.263 nan 8.230 nan 0.000 0.450 173 S N -0.153 115.584 115.700 0.061 0.000 2.475 173 S HA 0.148 4.628 4.470 0.016 0.000 0.281 173 S C 1.161 175.547 174.600 -0.358 0.000 1.198 173 S CA -0.643 57.517 58.200 -0.066 0.000 1.063 173 S CB 1.304 64.458 63.200 -0.076 0.000 0.972 173 S HN 0.196 nan 8.310 nan 0.000 0.486 174 R N 3.005 123.171 120.500 -0.557 0.000 2.120 174 R HA -0.070 4.280 4.340 0.016 0.000 0.234 174 R C 1.178 177.327 176.300 -0.251 0.000 1.123 174 R CA 1.364 57.038 56.100 -0.711 0.000 0.975 174 R CB -0.144 30.001 30.300 -0.258 0.000 0.866 174 R HN 0.678 nan 8.270 nan 0.000 0.446 175 E N 0.301 120.423 120.200 -0.129 0.000 2.265 175 E HA -0.111 4.249 4.350 0.016 0.000 0.196 175 E C 1.811 178.404 176.600 -0.012 0.000 0.996 175 E CA 0.941 57.320 56.400 -0.036 0.000 0.832 175 E CB -0.011 29.683 29.700 -0.010 0.000 0.756 175 E HN 0.295 nan 8.360 nan 0.000 0.491 176 S N 0.604 116.255 115.700 -0.082 0.000 2.419 176 S HA -0.124 4.356 4.470 0.016 0.000 0.233 176 S C 1.986 176.665 174.600 0.132 0.000 1.016 176 S CA 0.835 58.975 58.200 -0.099 0.000 0.974 176 S CB -0.036 62.929 63.200 -0.392 0.000 0.786 176 S HN 0.398 nan 8.310 nan 0.000 0.492 177 A N 1.191 124.111 122.820 0.167 0.000 1.933 177 A HA -0.057 4.273 4.320 0.016 0.000 0.218 177 A C 2.298 180.040 177.584 0.263 0.000 1.175 177 A CA 1.752 53.956 52.037 0.279 0.000 0.628 177 A CB -0.669 18.428 19.000 0.163 0.000 0.814 177 A HN 0.456 nan 8.150 nan 0.000 0.444 178 S N -0.490 115.314 115.700 0.173 0.000 2.387 178 S HA -0.076 4.404 4.470 0.016 0.000 0.226 178 S C 2.103 176.831 174.600 0.214 0.000 1.026 178 S CA 0.769 59.062 58.200 0.154 0.000 0.972 178 S CB -0.237 63.026 63.200 0.105 0.000 0.814 178 S HN 0.501 nan 8.310 nan 0.000 0.477 179 R N 0.759 121.422 120.500 0.272 0.000 2.081 179 R HA 0.032 4.382 4.340 0.016 0.000 0.235 179 R C 1.877 178.498 176.300 0.536 0.000 1.131 179 R CA 0.943 57.292 56.100 0.416 0.000 0.960 179 R CB -1.131 29.391 30.300 0.370 0.000 0.856 179 R HN 0.476 nan 8.270 nan 0.000 0.436 180 F N 1.576 121.722 119.950 0.326 0.000 2.186 180 F HA -0.079 4.458 4.527 0.016 0.000 0.299 180 F C 2.197 178.012 175.800 0.024 0.000 1.090 180 F CA 1.008 59.065 58.000 0.095 0.000 1.307 180 F CB -0.307 38.820 39.000 0.211 0.000 1.019 180 F HN 0.029 nan 8.300 nan 0.000 0.489 181 A N 0.014 122.859 122.820 0.042 0.000 1.898 181 A HA -0.167 4.163 4.320 0.016 0.000 0.216 181 A C 2.113 179.643 177.584 -0.090 0.000 1.181 181 A CA 1.728 53.708 52.037 -0.094 0.000 0.620 181 A CB -0.808 18.206 19.000 0.024 0.000 0.819 181 A HN 0.505 nan 8.150 nan 0.000 0.442 182 E N -1.434 118.790 120.200 0.040 0.000 2.077 182 E HA -0.222 4.138 4.350 0.016 0.000 0.193 182 E C 1.897 178.554 176.600 0.095 0.000 0.989 182 E CA 1.547 57.996 56.400 0.082 0.000 0.800 182 E CB -0.373 29.425 29.700 0.162 0.000 0.746 182 E HN 0.794 nan 8.360 nan 0.000 0.452 183 Y N 1.779 122.031 120.300 -0.080 0.000 2.181 183 Y HA -0.217 4.343 4.550 0.016 0.000 0.288 183 Y C 2.218 177.918 175.900 -0.334 0.000 1.146 183 Y CA 1.812 59.786 58.100 -0.211 0.000 1.164 183 Y CB -0.741 37.330 38.460 -0.649 0.000 0.982 183 Y HN -0.113 nan 8.280 nan 0.000 0.515 184 T N -0.497 113.594 114.554 -0.771 0.000 2.708 184 T HA -0.244 4.116 4.350 0.016 0.000 0.266 184 T C 1.593 176.004 174.700 -0.483 0.000 1.037 184 T CA 1.935 63.531 62.100 -0.839 0.000 1.146 184 T CB -0.669 67.718 68.868 -0.803 0.000 0.865 184 T HN 0.679 nan 8.240 nan 0.000 0.435 185 H N 1.142 120.005 119.070 -0.346 0.000 2.352 185 H HA -0.012 4.554 4.556 0.016 0.000 0.299 185 H C 2.237 177.458 175.328 -0.179 0.000 1.097 185 H CA 1.654 57.563 56.048 -0.232 0.000 1.311 185 H CB -0.347 29.332 29.762 -0.139 0.000 1.377 185 H HN 0.324 nan 8.280 nan 0.000 0.504 186 A N 0.952 123.802 122.820 0.049 0.000 1.883 186 A HA -0.141 4.189 4.320 0.016 0.000 0.217 186 A C 2.380 179.950 177.584 -0.024 0.000 1.186 186 A CA 1.547 53.628 52.037 0.074 0.000 0.624 186 A CB -0.717 18.371 19.000 0.147 0.000 0.822 186 A HN 0.444 nan 8.150 nan 0.000 0.444 187 L N -0.237 120.920 121.223 -0.109 0.000 2.056 187 L HA -0.121 4.229 4.340 0.016 0.000 0.207 187 L C 2.671 179.497 176.870 -0.074 0.000 1.078 187 L CA 1.534 56.352 54.840 -0.036 0.000 0.749 187 L CB -1.241 40.771 42.059 -0.079 0.000 0.901 187 L HN 0.269 nan 8.230 nan 0.000 0.433 188 V N 0.085 119.745 119.914 -0.424 0.000 2.427 188 V HA -0.213 3.917 4.120 0.016 0.000 0.248 188 V C 2.795 178.724 176.094 -0.275 0.000 1.051 188 V CA 1.413 63.399 62.300 -0.522 0.000 1.048 188 V CB -0.914 30.479 31.823 -0.718 0.000 0.666 188 V HN 0.454 nan 8.190 nan 0.000 0.456 189 A N -0.123 122.508 122.820 -0.314 0.000 1.972 189 A HA -0.042 4.288 4.320 0.016 0.000 0.219 189 A C 2.346 179.889 177.584 -0.068 0.000 1.169 189 A CA 1.986 53.883 52.037 -0.233 0.000 0.635 189 A CB -0.532 18.312 19.000 -0.259 0.000 0.810 189 A HN 0.557 nan 8.150 nan 0.000 0.446 190 A N -1.146 121.674 122.820 -0.001 0.000 1.935 190 A HA 0.349 4.679 4.320 0.016 0.000 0.214 190 A C 1.664 179.318 177.584 0.117 0.000 1.178 190 A CA 1.157 53.236 52.037 0.070 0.000 0.640 190 A CB -0.142 18.923 19.000 0.107 0.000 0.825 190 A HN 0.432 nan 8.150 nan 0.000 0.447 191 L N -1.572 119.765 121.223 0.190 0.000 3.135 191 L HA 0.240 4.589 4.340 0.016 0.000 0.279 191 L C 2.123 179.215 176.870 0.369 0.000 1.200 191 L CA 0.208 55.209 54.840 0.267 0.000 1.016 191 L CB 0.211 42.460 42.059 0.316 0.000 1.391 191 L HN 0.384 nan 8.230 nan 0.000 0.588 192 G N 1.791 110.761 108.800 0.282 0.000 2.574 192 G HA2 -0.351 3.619 3.960 0.016 0.000 0.220 192 G HA3 -0.351 3.619 3.960 0.016 0.000 0.220 192 G C 0.945 176.011 174.900 0.277 0.000 1.173 192 G CA 1.615 46.879 45.100 0.272 0.000 0.772 192 G HN 0.607 nan 8.290 nan 0.000 0.585 193 D N -0.633 119.853 120.400 0.143 0.000 2.324 193 D HA 0.085 4.735 4.640 0.016 0.000 0.235 193 D C 1.788 178.152 176.300 0.107 0.000 1.095 193 D CA 0.269 54.333 54.000 0.106 0.000 0.871 193 D CB 0.169 40.991 40.800 0.036 0.000 0.906 193 D HN 0.271 nan 8.370 nan 0.000 0.522 194 Q N -0.235 119.670 119.800 0.176 0.000 2.316 194 Q HA 0.340 4.690 4.340 0.016 0.000 0.235 194 Q C 0.234 176.431 176.000 0.329 0.000 0.863 194 Q CA 0.116 56.041 55.803 0.203 0.000 0.939 194 Q CB 1.692 30.544 28.738 0.190 0.000 1.108 194 Q HN 0.391 nan 8.270 nan 0.000 0.522 195 I N 3.360 124.067 120.570 0.227 0.000 2.420 195 I HA 0.163 4.343 4.170 0.016 0.000 0.282 195 I C -1.704 174.472 176.117 0.098 0.000 1.019 195 I CA -1.679 59.625 61.300 0.007 0.000 1.130 195 I CB 2.425 40.126 38.000 -0.499 0.000 1.262 195 I HN -0.179 nan 8.210 nan 0.000 0.454 196 P HA 0.000 nan 4.420 nan 0.000 0.225 196 P C 0.084 177.457 177.300 0.122 0.000 1.156 196 P CA 0.912 64.100 63.100 0.146 0.000 0.787 196 P CB 0.744 32.509 31.700 0.109 0.000 0.802 197 L N -0.744 120.443 121.223 -0.061 0.000 2.406 197 L HA 0.448 4.798 4.340 0.016 0.000 0.272 197 L C -0.993 175.787 176.870 -0.150 0.000 0.980 197 L CA -0.798 54.002 54.840 -0.067 0.000 0.831 197 L CB 1.557 43.397 42.059 -0.365 0.000 1.253 197 L HN -0.165 nan 8.230 nan 0.000 0.406 198 W N 3.009 124.313 121.300 0.006 0.000 2.666 198 W HA 0.706 5.376 4.660 0.016 0.000 0.334 198 W C -0.764 175.672 176.519 -0.139 0.000 1.051 198 W CA -0.673 56.589 57.345 -0.138 0.000 1.224 198 W CB 2.057 31.349 29.460 -0.282 0.000 1.405 198 W HN -0.008 nan 8.180 nan 0.000 0.513 199 V N 2.631 122.592 119.914 0.078 0.000 2.444 199 V HA 0.196 4.326 4.120 0.016 0.000 0.294 199 V C 0.862 176.989 176.094 0.055 0.000 1.022 199 V CA -0.450 61.851 62.300 0.001 0.000 0.850 199 V CB 1.439 33.244 31.823 -0.030 0.000 0.992 199 V HN 0.816 nan 8.190 nan 0.000 0.426 200 T N 1.790 116.403 114.554 0.097 0.000 2.639 200 T HA -0.042 4.317 4.350 0.016 0.000 0.261 200 T C 0.613 175.442 174.700 0.215 0.000 1.053 200 T CA 1.076 63.335 62.100 0.266 0.000 1.158 200 T CB -0.127 69.028 68.868 0.479 0.000 0.863 200 T HN 0.627 nan 8.240 nan 0.000 0.413 201 H N 0.592 119.700 119.070 0.064 0.000 2.679 201 H HA 0.677 5.244 4.556 0.018 0.000 0.367 201 H C -0.966 174.297 175.328 -0.108 0.000 1.162 201 H CA -0.832 55.205 56.048 -0.019 0.000 1.181 201 H CB 1.447 31.082 29.762 -0.213 0.000 1.693 201 H HN 0.348 nan 8.280 nan 0.000 0.538 202 N N 1.336 120.039 118.700 0.005 0.000 2.417 202 N HA 0.122 4.872 4.740 0.016 0.000 0.274 202 N C -1.193 174.283 175.510 -0.057 0.000 0.987 202 N CA -0.495 52.439 53.050 -0.193 0.000 0.912 202 N CB 0.628 38.719 38.487 -0.659 0.000 1.177 202 N HN 0.663 nan 8.380 nan 0.000 0.490 203 E N 2.296 122.408 120.200 -0.148 0.000 2.272 203 E HA -0.178 4.182 4.350 0.016 0.000 0.160 203 E C -1.720 174.726 176.600 -0.257 0.000 1.627 203 E CA 0.092 56.386 56.400 -0.177 0.000 0.641 203 E CB -0.558 29.151 29.700 0.015 0.000 1.060 203 E HN 0.670 nan 8.360 nan 0.000 0.324 204 P HA -0.215 nan 4.420 nan 0.000 0.222 204 P C 1.286 178.210 177.300 -0.627 0.000 1.147 204 P CA 1.065 63.704 63.100 -0.767 0.000 0.790 204 P CB 0.123 31.017 31.700 -1.343 0.000 0.780 205 M N 0.114 119.385 119.600 -0.547 0.000 2.175 205 M HA -0.078 4.412 4.480 0.016 0.000 0.264 205 M C 1.840 178.072 176.300 -0.113 0.000 1.063 205 M CA 1.600 56.848 55.300 -0.086 0.000 1.119 205 M CB -1.219 31.332 32.600 -0.082 0.000 1.377 205 M HN -0.297 nan 8.290 nan 0.000 0.415 206 V N -0.492 119.289 119.914 -0.221 0.000 2.427 206 V HA -0.235 3.895 4.120 0.016 0.000 0.248 206 V C 2.179 178.060 176.094 -0.355 0.000 1.051 206 V CA 2.164 64.293 62.300 -0.285 0.000 1.048 206 V CB -1.346 30.236 31.823 -0.402 0.000 0.666 206 V HN 0.521 nan 8.190 nan 0.000 0.456 207 T N 0.085 114.391 114.554 -0.414 0.000 2.746 207 T HA -0.163 4.197 4.350 0.016 0.000 0.267 207 T C 1.939 176.633 174.700 -0.010 0.000 1.039 207 T CA 1.657 63.589 62.100 -0.280 0.000 1.142 207 T CB -0.186 68.536 68.868 -0.244 0.000 0.866 207 T HN 0.279 nan 8.240 nan 0.000 0.444 208 V N 0.249 120.160 119.914 -0.006 0.000 2.229 208 V HA -0.133 3.997 4.120 0.016 0.000 0.243 208 V C 2.067 178.303 176.094 0.236 0.000 1.042 208 V CA 1.442 63.810 62.300 0.113 0.000 1.000 208 V CB -0.606 31.280 31.823 0.104 0.000 0.637 208 V HN 0.644 nan 8.190 nan 0.000 0.446 209 W N 0.447 121.717 121.300 -0.049 0.000 2.378 209 W HA -0.172 4.498 4.660 0.016 0.000 0.313 209 W C 2.446 178.911 176.519 -0.090 0.000 1.197 209 W CA 2.045 59.341 57.345 -0.081 0.000 1.304 209 W CB -0.144 29.216 29.460 -0.166 0.000 1.148 209 W HN 0.299 nan 8.180 nan 0.000 0.494 210 A N -0.015 122.736 122.820 -0.115 0.000 1.975 210 A HA 0.073 4.403 4.320 0.016 0.000 0.215 210 A C 2.119 179.524 177.584 -0.298 0.000 1.170 210 A CA 1.601 53.407 52.037 -0.384 0.000 0.656 210 A CB -1.260 17.199 19.000 -0.902 0.000 0.821 210 A HN 0.317 nan 8.150 nan 0.000 0.449 211 G N -2.874 105.813 108.800 -0.188 0.000 2.683 211 G HA2 0.152 4.122 3.960 0.016 0.000 0.213 211 G HA3 0.152 4.122 3.960 0.016 0.000 0.213 211 G C 1.059 175.700 174.900 -0.431 0.000 1.142 211 G CA 0.893 45.834 45.100 -0.265 0.000 0.793 211 G HN 0.529 nan 8.290 nan 0.000 0.534 212 Y N -2.416 117.804 120.300 -0.133 0.000 2.476 212 Y HA 0.324 4.885 4.550 0.019 0.000 0.274 212 Y C 2.324 178.103 175.900 -0.202 0.000 1.120 212 Y CA -0.358 57.661 58.100 -0.135 0.000 1.214 212 Y CB 0.345 38.745 38.460 -0.101 0.000 1.285 212 Y HN 0.165 nan 8.280 nan 0.000 0.520 213 H N -0.998 117.942 119.070 -0.217 0.000 2.370 213 H HA 0.062 4.627 4.556 0.016 0.000 0.304 213 H C 1.385 176.443 175.328 -0.451 0.000 1.055 213 H CA 1.425 57.210 56.048 -0.438 0.000 1.373 213 H CB 0.533 29.717 29.762 -0.963 0.000 1.423 213 H HN 0.170 nan 8.280 nan 0.000 0.533 214 M N -1.057 118.339 119.600 -0.340 0.000 2.514 214 M HA 0.206 4.696 4.480 0.016 0.000 0.258 214 M C 1.454 177.656 176.300 -0.163 0.000 1.159 214 M CA 0.722 55.865 55.300 -0.261 0.000 1.116 214 M CB -0.277 32.156 32.600 -0.278 0.000 1.333 214 M HN 0.382 nan 8.290 nan 0.000 0.487 215 G N 1.434 110.134 108.800 -0.167 0.000 2.153 215 G HA2 -0.250 3.720 3.960 0.016 0.000 0.252 215 G HA3 -0.250 3.720 3.960 0.016 0.000 0.252 215 G C 0.904 175.814 174.900 0.018 0.000 0.994 215 G CA 0.624 45.666 45.100 -0.097 0.000 0.698 215 G HN 0.478 nan 8.290 nan 0.000 0.521 216 L N -1.421 119.777 121.223 -0.042 0.000 2.095 216 L HA 0.370 4.719 4.340 0.016 0.000 0.204 216 L C 0.968 178.062 176.870 0.374 0.000 1.080 216 L CA 1.007 55.895 54.840 0.079 0.000 0.759 216 L CB -0.118 41.837 42.059 -0.173 0.000 0.914 216 L HN 0.173 nan 8.230 nan 0.000 0.439 217 F N -0.521 119.316 119.950 -0.189 0.000 2.557 217 F HA 0.528 5.065 4.527 0.016 0.000 0.336 217 F C 0.835 175.764 175.800 -1.452 0.000 1.058 217 F CA -1.722 55.898 58.000 -0.632 0.000 0.988 217 F CB 0.666 39.479 39.000 -0.312 0.000 1.275 217 F HN -0.178 nan 8.300 nan 0.000 0.488 218 A N 2.514 124.047 122.820 -2.144 0.000 2.466 218 A HA 0.328 4.658 4.320 0.016 0.000 0.238 218 A C -1.634 175.479 177.584 -0.786 0.000 1.074 218 A CA -0.826 50.158 52.037 -1.756 0.000 0.774 218 A CB -0.526 17.369 19.000 -1.841 0.000 1.015 218 A HN 0.541 nan 8.150 nan 0.000 0.498 219 P HA 0.043 nan 4.420 nan 0.000 0.242 219 P C 0.829 177.909 177.300 -0.367 0.000 1.197 219 P CA 1.197 64.010 63.100 -0.478 0.000 0.765 219 P CB 0.112 31.592 31.700 -0.366 0.000 0.936 220 G N -0.705 107.831 108.800 -0.440 0.000 2.132 220 G HA2 -0.209 3.761 3.960 0.016 0.000 0.228 220 G HA3 -0.209 3.761 3.960 0.016 0.000 0.228 220 G C -0.253 174.539 174.900 -0.180 0.000 1.000 220 G CA -0.420 44.600 45.100 -0.135 0.000 0.693 220 G HN 0.209 nan 8.290 nan 0.000 0.515 221 L N -0.175 120.839 121.223 -0.349 0.000 2.436 221 L HA 0.554 4.904 4.340 0.016 0.000 0.265 221 L C 1.016 177.773 176.870 -0.189 0.000 1.168 221 L CA 0.365 55.053 54.840 -0.253 0.000 0.815 221 L CB 0.907 42.797 42.059 -0.282 0.000 1.109 221 L HN 0.197 nan 8.230 nan 0.000 0.462 222 K N 1.315 121.635 120.400 -0.133 0.000 3.022 222 K HA 0.292 4.622 4.320 0.016 0.000 0.178 222 K C -1.076 175.439 176.600 -0.142 0.000 1.089 222 K CA -0.335 55.869 56.287 -0.138 0.000 0.916 222 K CB 0.620 33.054 32.500 -0.110 0.000 1.159 222 K HN 0.329 nan 8.250 nan 0.000 0.592 223 D N 1.191 121.495 120.400 -0.160 0.000 2.358 223 D HA 0.213 4.862 4.640 0.016 0.000 0.253 223 D C -2.112 173.999 176.300 -0.314 0.000 1.288 223 D CA -2.325 51.573 54.000 -0.171 0.000 0.950 223 D CB 1.919 42.664 40.800 -0.092 0.000 1.197 223 D HN -0.076 nan 8.370 nan 0.000 0.550 224 P HA -0.176 nan 4.420 nan 0.000 0.216 224 P C 1.391 178.483 177.300 -0.347 0.000 1.154 224 P CA 1.858 64.455 63.100 -0.839 0.000 0.865 224 P CB 0.078 31.555 31.700 -0.372 0.000 0.789 225 T N -3.325 111.150 114.554 -0.131 0.000 2.996 225 T HA -0.114 4.246 4.350 0.016 0.000 0.271 225 T C 1.551 176.216 174.700 -0.058 0.000 1.126 225 T CA 0.961 63.062 62.100 0.001 0.000 1.103 225 T CB -1.196 67.668 68.868 -0.008 0.000 0.870 225 T HN 0.082 nan 8.240 nan 0.000 0.528 226 L N 0.326 121.453 121.223 -0.161 0.000 2.418 226 L HA 0.296 4.646 4.340 0.016 0.000 0.218 226 L C 2.979 179.594 176.870 -0.425 0.000 1.125 226 L CA 0.388 55.078 54.840 -0.249 0.000 0.835 226 L CB -0.886 41.077 42.059 -0.159 0.000 0.953 226 L HN 0.414 nan 8.230 nan 0.000 0.454 227 G N 0.960 109.533 108.800 -0.377 0.000 2.586 227 G HA2 -0.302 3.668 3.960 0.016 0.000 0.218 227 G HA3 -0.302 3.668 3.960 0.016 0.000 0.218 227 G C 1.595 175.832 174.900 -1.104 0.000 1.216 227 G CA 0.970 45.731 45.100 -0.565 0.000 0.786 227 G HN 0.448 nan 8.290 nan 0.000 0.583 228 G N 0.223 107.917 108.800 -1.843 0.000 2.469 228 G HA2 -0.285 3.685 3.960 0.016 0.000 0.219 228 G HA3 -0.285 3.685 3.960 0.016 0.000 0.219 228 G C 1.817 176.279 174.900 -0.729 0.000 1.150 228 G CA 1.302 45.727 45.100 -1.124 0.000 0.763 228 G HN 0.535 nan 8.290 nan 0.000 0.561 229 R N -0.187 119.842 120.500 -0.786 0.000 2.070 229 R HA -0.043 4.307 4.340 0.016 0.000 0.233 229 R C 2.662 178.444 176.300 -0.864 0.000 1.137 229 R CA 1.679 57.139 56.100 -1.067 0.000 0.945 229 R CB -0.474 29.105 30.300 -1.202 0.000 0.845 229 R HN 0.237 nan 8.270 nan 0.000 0.430 230 V N 1.259 120.766 119.914 -0.679 0.000 2.295 230 V HA -0.243 3.887 4.120 0.016 0.000 0.246 230 V C 2.541 178.412 176.094 -0.371 0.000 1.049 230 V CA 1.942 63.930 62.300 -0.519 0.000 1.024 230 V CB -0.885 30.511 31.823 -0.712 0.000 0.648 230 V HN 0.588 nan 8.190 nan 0.000 0.447 231 A N -0.400 122.210 122.820 -0.351 0.000 1.892 231 A HA -0.348 3.982 4.320 0.016 0.000 0.218 231 A C 2.125 179.667 177.584 -0.071 0.000 1.188 231 A CA 2.588 54.535 52.037 -0.150 0.000 0.631 231 A CB -0.938 17.869 19.000 -0.322 0.000 0.822 231 A HN 0.742 nan 8.150 nan 0.000 0.447 232 H N -0.983 117.938 119.070 -0.248 0.000 2.353 232 H HA -0.144 4.420 4.556 0.014 0.000 0.300 232 H C 1.870 177.211 175.328 0.022 0.000 1.090 232 H CA 2.280 58.286 56.048 -0.069 0.000 1.327 232 H CB -0.377 29.293 29.762 -0.153 0.000 1.383 232 H HN 0.776 nan 8.280 nan 0.000 0.508 233 H N -0.912 118.100 119.070 -0.096 0.000 2.462 233 H HA -0.026 4.540 4.556 0.017 0.000 0.292 233 H C 2.242 177.468 175.328 -0.169 0.000 1.049 233 H CA 0.670 56.678 56.048 -0.067 0.000 1.334 233 H CB 0.299 30.101 29.762 0.068 0.000 1.404 233 H HN 0.283 nan 8.280 nan 0.000 0.544 234 L N 0.236 121.291 121.223 -0.280 0.000 2.027 234 L HA -0.172 4.178 4.340 0.016 0.000 0.206 234 L C 2.191 178.733 176.870 -0.547 0.000 1.074 234 L CA 0.828 55.206 54.840 -0.770 0.000 0.745 234 L CB -0.249 41.266 42.059 -0.908 0.000 0.898 234 L HN 0.278 nan 8.230 nan 0.000 0.433 235 L N -0.766 120.298 121.223 -0.265 0.000 2.046 235 L HA -0.245 4.105 4.340 0.016 0.000 0.208 235 L C 2.541 179.357 176.870 -0.090 0.000 1.077 235 L CA 0.820 55.577 54.840 -0.139 0.000 0.747 235 L CB -0.440 41.596 42.059 -0.037 0.000 0.896 235 L HN 0.236 nan 8.230 nan 0.000 0.432 236 L N -0.153 120.977 121.223 -0.155 0.000 2.046 236 L HA -0.216 4.134 4.340 0.016 0.000 0.208 236 L C 2.813 179.704 176.870 0.035 0.000 1.077 236 L CA 2.196 56.987 54.840 -0.082 0.000 0.747 236 L CB -0.594 41.409 42.059 -0.093 0.000 0.896 236 L HN 0.399 nan 8.230 nan 0.000 0.432 237 S N -1.823 113.922 115.700 0.075 0.000 2.382 237 S HA -0.307 4.173 4.470 0.016 0.000 0.228 237 S C 2.103 176.898 174.600 0.324 0.000 1.027 237 S CA 1.211 59.565 58.200 0.256 0.000 0.991 237 S CB -1.028 62.343 63.200 0.285 0.000 0.823 237 S HN 0.761 nan 8.310 nan 0.000 0.469 238 H N 1.807 120.928 119.070 0.085 0.000 2.353 238 H HA 0.105 4.670 4.556 0.015 0.000 0.300 238 H C 2.212 177.581 175.328 0.069 0.000 1.090 238 H CA 1.801 57.924 56.048 0.125 0.000 1.327 238 H CB -1.002 28.732 29.762 -0.047 0.000 1.383 238 H HN 0.412 nan 8.280 nan 0.000 0.508 239 G N -0.168 108.542 108.800 -0.149 0.000 2.418 239 G HA2 -0.252 3.718 3.960 0.016 0.000 0.217 239 G HA3 -0.252 3.718 3.960 0.016 0.000 0.217 239 G C 1.588 176.411 174.900 -0.128 0.000 1.158 239 G CA 0.692 45.681 45.100 -0.185 0.000 0.771 239 G HN 0.504 nan 8.290 nan 0.000 0.545 240 Q N 0.044 119.827 119.800 -0.027 0.000 2.167 240 Q HA 0.063 4.412 4.340 0.016 0.000 0.202 240 Q C 2.956 178.933 176.000 -0.038 0.000 0.970 240 Q CA 0.989 56.791 55.803 -0.002 0.000 0.855 240 Q CB -0.176 28.599 28.738 0.060 0.000 0.911 240 Q HN 0.492 nan 8.270 nan 0.000 0.438 241 A N 0.664 123.456 122.820 -0.047 0.000 1.930 241 A HA -0.141 4.189 4.320 0.016 0.000 0.217 241 A C 1.976 179.450 177.584 -0.184 0.000 1.175 241 A CA 0.852 52.797 52.037 -0.152 0.000 0.627 241 A CB -0.408 18.511 19.000 -0.135 0.000 0.815 241 A HN 0.331 nan 8.150 nan 0.000 0.443 242 L N -0.057 121.023 121.223 -0.239 0.000 2.141 242 L HA -0.153 4.197 4.340 0.016 0.000 0.209 242 L C 2.412 179.246 176.870 -0.061 0.000 1.094 242 L CA 2.014 56.730 54.840 -0.208 0.000 0.763 242 L CB -0.645 41.215 42.059 -0.330 0.000 0.908 242 L HN 0.496 nan 8.230 nan 0.000 0.437 243 Q N -0.743 119.015 119.800 -0.070 0.000 2.050 243 Q HA -0.160 4.190 4.340 0.016 0.000 0.202 243 Q C 2.286 178.274 176.000 -0.020 0.000 0.980 243 Q CA 1.597 57.382 55.803 -0.031 0.000 0.840 243 Q CB -0.409 28.312 28.738 -0.027 0.000 0.898 243 Q HN 0.659 nan 8.270 nan 0.000 0.424 244 A N 0.664 123.466 122.820 -0.030 0.000 1.908 244 A HA -0.209 4.121 4.320 0.016 0.000 0.218 244 A C 1.878 179.416 177.584 -0.077 0.000 1.181 244 A CA 1.212 53.237 52.037 -0.019 0.000 0.627 244 A CB -0.786 18.194 19.000 -0.033 0.000 0.818 244 A HN 0.430 nan 8.150 nan 0.000 0.445 245 F N 0.651 120.449 119.950 -0.254 0.000 2.102 245 F HA -0.180 4.357 4.527 0.016 0.000 0.298 245 F C 2.421 178.101 175.800 -0.201 0.000 1.105 245 F CA 1.860 59.678 58.000 -0.304 0.000 1.239 245 F CB -0.070 38.735 39.000 -0.325 0.000 0.991 245 F HN 0.061 nan 8.300 nan 0.000 0.474 246 R N 0.733 121.223 120.500 -0.017 0.000 2.096 246 R HA -0.077 4.273 4.340 0.016 0.000 0.235 246 R C 2.397 178.617 176.300 -0.134 0.000 1.127 246 R CA 1.198 57.253 56.100 -0.074 0.000 0.968 246 R CB -1.756 28.549 30.300 0.009 0.000 0.861 246 R HN 0.421 nan 8.270 nan 0.000 0.440 247 A N 1.172 123.931 122.820 -0.102 0.000 1.908 247 A HA -0.113 4.217 4.320 0.016 0.000 0.218 247 A C 2.387 179.891 177.584 -0.133 0.000 1.181 247 A CA 1.248 53.236 52.037 -0.081 0.000 0.627 247 A CB -0.556 18.429 19.000 -0.026 0.000 0.818 247 A HN 0.208 nan 8.150 nan 0.000 0.445 248 L N -1.189 119.897 121.223 -0.229 0.000 2.131 248 L HA -0.031 4.319 4.340 0.016 0.000 0.206 248 L C 1.524 178.204 176.870 -0.318 0.000 1.087 248 L CA 0.796 55.463 54.840 -0.289 0.000 0.767 248 L CB -0.266 41.540 42.059 -0.421 0.000 0.917 248 L HN 0.449 nan 8.230 nan 0.000 0.441 249 S N 0.428 115.870 115.700 -0.430 0.000 3.447 249 S HA -0.085 4.395 4.470 0.016 0.000 0.371 249 S C -1.751 172.648 174.600 -0.335 0.000 0.951 249 S CA -0.533 57.431 58.200 -0.392 0.000 1.269 249 S CB -1.101 61.978 63.200 -0.202 0.000 0.919 249 S HN 0.254 nan 8.310 nan 0.000 0.516 250 P HA 0.331 nan 4.420 nan 0.000 0.265 250 P C 0.060 177.296 177.300 -0.107 0.000 1.193 250 P CA 0.165 63.127 63.100 -0.230 0.000 0.765 250 P CB 0.470 32.043 31.700 -0.210 0.000 0.823 251 A N 2.894 125.687 122.820 -0.045 0.000 2.524 251 A HA 0.407 4.737 4.320 0.016 0.000 0.250 251 A C 1.536 179.147 177.584 0.044 0.000 1.078 251 A CA 0.520 52.555 52.037 -0.003 0.000 0.761 251 A CB -1.310 17.688 19.000 -0.003 0.000 1.012 251 A HN 0.937 nan 8.150 nan 0.000 0.500 252 G N 1.522 110.360 108.800 0.062 0.000 2.179 252 G HA2 -0.169 3.801 3.960 0.016 0.000 0.257 252 G HA3 -0.169 3.801 3.960 0.016 0.000 0.257 252 G C 0.406 175.401 174.900 0.158 0.000 1.010 252 G CA 0.769 45.928 45.100 0.098 0.000 0.736 252 G HN 1.556 nan 8.290 nan 0.000 0.513 253 S N -0.978 114.846 115.700 0.206 0.000 2.578 253 S HA 0.796 5.275 4.470 0.016 0.000 0.301 253 S C -0.094 174.813 174.600 0.512 0.000 1.091 253 S CA -0.362 58.064 58.200 0.376 0.000 1.032 253 S CB 1.485 64.968 63.200 0.471 0.000 1.064 253 S HN 0.466 nan 8.310 nan 0.000 0.508 254 Q N 1.630 121.765 119.800 0.559 0.000 2.451 254 Q HA 0.582 4.932 4.340 0.016 0.000 0.281 254 Q C -1.249 174.878 176.000 0.212 0.000 1.099 254 Q CA -0.649 55.429 55.803 0.458 0.000 0.806 254 Q CB 2.701 31.691 28.738 0.420 0.000 1.419 254 Q HN 0.731 nan 8.270 nan 0.000 0.427 255 M N 0.336 119.816 119.600 -0.201 0.000 2.446 255 M HA 0.770 5.260 4.480 0.016 0.000 0.294 255 M C -1.309 174.597 176.300 -0.657 0.000 1.158 255 M CA -0.276 54.687 55.300 -0.562 0.000 0.899 255 M CB 2.085 33.877 32.600 -1.347 0.000 1.687 255 M HN 0.785 nan 8.290 nan 0.000 0.455 256 G N 3.029 111.313 108.800 -0.859 0.000 2.947 256 G HA2 0.738 4.708 3.960 0.016 0.000 0.293 256 G HA3 0.738 4.708 3.960 0.016 0.000 0.293 256 G C -2.148 172.488 174.900 -0.441 0.000 1.243 256 G CA -0.669 43.846 45.100 -0.975 0.000 0.802 256 G HN 0.849 nan 8.290 nan 0.000 0.560 257 I N -0.648 119.692 120.570 -0.384 0.000 2.841 257 I HA 0.577 4.757 4.170 0.016 0.000 0.298 257 I C -1.209 174.815 176.117 -0.156 0.000 1.304 257 I CA -0.525 60.636 61.300 -0.232 0.000 1.019 257 I CB 2.433 40.188 38.000 -0.409 0.000 1.282 257 I HN 0.488 nan 8.210 nan 0.000 0.432 258 T N 7.121 121.605 114.554 -0.117 0.000 2.771 258 T HA 0.616 4.976 4.350 0.016 0.000 0.281 258 T C -0.552 174.054 174.700 -0.157 0.000 0.982 258 T CA -0.340 61.715 62.100 -0.075 0.000 0.978 258 T CB 0.857 69.684 68.868 -0.067 0.000 0.930 258 T HN 0.291 nan 8.240 nan 0.000 0.447 259 L N 4.169 125.314 121.223 -0.129 0.000 2.354 259 L HA 0.602 4.952 4.340 0.016 0.000 0.269 259 L C 0.134 176.757 176.870 -0.412 0.000 1.005 259 L CA -1.276 53.338 54.840 -0.376 0.000 0.819 259 L CB 1.727 43.465 42.059 -0.534 0.000 1.311 259 L HN 0.634 nan 8.230 nan 0.000 0.423 260 N N 1.092 119.476 118.700 -0.526 0.000 2.456 260 N HA 0.604 5.354 4.740 0.016 0.000 0.296 260 N C -1.463 173.728 175.510 -0.531 0.000 1.102 260 N CA -0.336 52.540 53.050 -0.290 0.000 0.924 260 N CB 2.100 40.509 38.487 -0.129 0.000 1.186 260 N HN 0.264 nan 8.380 nan 0.000 0.492 261 F N -0.541 119.445 119.950 0.060 0.000 2.599 261 F HA 0.416 4.950 4.527 0.013 0.000 0.311 261 F C -0.101 175.778 175.800 0.132 0.000 1.076 261 F CA -0.976 57.061 58.000 0.062 0.000 0.937 261 F CB 1.927 40.975 39.000 0.080 0.000 1.282 261 F HN 0.312 nan 8.300 nan 0.000 0.460 262 N N 1.164 120.021 118.700 0.261 0.000 2.573 262 N HA 0.179 4.929 4.740 0.016 0.000 0.262 262 N C -1.149 174.478 175.510 0.195 0.000 1.029 262 N CA -0.330 52.841 53.050 0.201 0.000 0.882 262 N CB 1.807 40.314 38.487 0.033 0.000 1.204 262 N HN 0.543 nan 8.380 nan 0.000 0.519 263 T N 2.592 117.294 114.554 0.246 0.000 2.866 263 T HA 0.046 4.406 4.350 0.016 0.000 0.293 263 T C 0.889 175.498 174.700 -0.151 0.000 1.005 263 T CA 0.189 62.294 62.100 0.008 0.000 1.162 263 T CB 0.391 69.222 68.868 -0.062 0.000 0.968 263 T HN 0.219 nan 8.240 nan 0.000 0.530 264 I N 4.046 124.482 120.570 -0.222 0.000 2.331 264 I HA 0.346 4.526 4.170 0.016 0.000 0.292 264 I C -0.322 175.564 176.117 -0.385 0.000 0.998 264 I CA -0.707 60.485 61.300 -0.181 0.000 1.267 264 I CB 0.606 38.603 38.000 -0.004 0.000 1.386 264 I HN 0.651 nan 8.210 nan 0.000 0.476 265 Y N 6.452 126.792 120.300 0.067 0.000 2.406 265 Y HA 0.394 4.955 4.550 0.019 0.000 0.340 265 Y C -2.154 173.770 175.900 0.040 0.000 0.975 265 Y CA -2.299 55.829 58.100 0.047 0.000 1.056 265 Y CB 2.228 40.720 38.460 0.054 0.000 1.210 265 Y HN 0.404 nan 8.280 nan 0.000 0.448 266 P HA 0.011 nan 4.420 nan 0.000 0.275 266 P C 0.793 178.157 177.300 0.106 0.000 1.228 266 P CA -0.192 62.973 63.100 0.108 0.000 0.786 266 P CB 1.995 33.739 31.700 0.074 0.000 0.927 267 V N 0.034 119.995 119.914 0.078 0.000 2.970 267 V HA -0.010 4.120 4.120 0.016 0.000 0.260 267 V C 0.864 176.986 176.094 0.046 0.000 1.100 267 V CA 1.673 64.011 62.300 0.063 0.000 1.122 267 V CB -1.234 30.620 31.823 0.053 0.000 0.721 267 V HN 0.773 nan 8.190 nan 0.000 0.483 268 S N -1.461 114.265 115.700 0.043 0.000 2.705 268 S HA 0.817 5.297 4.470 0.016 0.000 0.280 268 S C 0.375 174.994 174.600 0.031 0.000 1.174 268 S CA -0.135 58.084 58.200 0.031 0.000 0.823 268 S CB 1.327 64.541 63.200 0.025 0.000 1.162 268 S HN 0.937 nan 8.310 nan 0.000 0.487 269 A N -0.217 122.617 122.820 0.023 0.000 2.307 269 A HA 0.361 4.691 4.320 0.016 0.000 0.218 269 A C 0.444 178.039 177.584 0.017 0.000 1.228 269 A CA -0.170 51.880 52.037 0.021 0.000 0.857 269 A CB -0.735 18.275 19.000 0.016 0.000 0.897 269 A HN 0.775 nan 8.150 nan 0.000 0.495 270 E N 0.609 120.819 120.200 0.017 0.000 2.384 270 E HA 0.103 4.463 4.350 0.016 0.000 0.266 270 E C -1.643 174.964 176.600 0.013 0.000 1.012 270 E CA -1.629 54.779 56.400 0.013 0.000 0.901 270 E CB 0.651 30.359 29.700 0.013 0.000 0.967 270 E HN 0.134 nan 8.360 nan 0.000 0.435 271 P HA -0.267 nan 4.420 nan 0.000 0.216 271 P C 0.882 178.186 177.300 0.007 0.000 1.150 271 P CA 1.577 64.681 63.100 0.007 0.000 0.843 271 P CB 0.192 31.895 31.700 0.005 0.000 0.787 272 A N -0.312 122.512 122.820 0.007 0.000 1.933 272 A HA -0.211 4.118 4.320 0.016 0.000 0.218 272 A C 1.965 179.554 177.584 0.009 0.000 1.175 272 A CA 2.057 54.097 52.037 0.006 0.000 0.628 272 A CB -1.317 17.686 19.000 0.005 0.000 0.814 272 A HN 0.096 nan 8.150 nan 0.000 0.444 273 D N -0.343 120.066 120.400 0.014 0.000 2.149 273 D HA -0.069 4.581 4.640 0.016 0.000 0.201 273 D C 2.080 178.394 176.300 0.022 0.000 0.972 273 D CA 1.283 55.295 54.000 0.020 0.000 0.835 273 D CB -0.413 40.403 40.800 0.027 0.000 0.966 273 D HN 0.213 nan 8.370 nan 0.000 0.476 274 V N 1.118 121.044 119.914 0.020 0.000 2.343 274 V HA -0.241 3.889 4.120 0.016 0.000 0.247 274 V C 2.460 178.561 176.094 0.013 0.000 1.051 274 V CA 1.832 64.143 62.300 0.018 0.000 1.036 274 V CB -0.465 31.366 31.823 0.013 0.000 0.654 274 V HN 0.134 nan 8.190 nan 0.000 0.451 275 E N 1.270 121.475 120.200 0.009 0.000 2.051 275 E HA -0.183 4.177 4.350 0.016 0.000 0.192 275 E C 2.092 178.696 176.600 0.007 0.000 0.991 275 E CA 1.874 58.278 56.400 0.006 0.000 0.799 275 E CB -0.571 29.130 29.700 0.002 0.000 0.748 275 E HN 0.474 nan 8.360 nan 0.000 0.449 276 A N 0.860 123.684 122.820 0.006 0.000 1.933 276 A HA -0.018 4.312 4.320 0.016 0.000 0.218 276 A C 2.465 180.057 177.584 0.014 0.000 1.175 276 A CA 2.129 54.168 52.037 0.003 0.000 0.628 276 A CB -1.054 17.948 19.000 0.002 0.000 0.814 276 A HN 0.427 nan 8.150 nan 0.000 0.444 277 A N -0.290 122.543 122.820 0.023 0.000 1.902 277 A HA -0.156 4.174 4.320 0.016 0.000 0.217 277 A C 2.262 179.873 177.584 0.046 0.000 1.181 277 A CA 1.682 53.738 52.037 0.032 0.000 0.623 277 A CB -0.495 18.524 19.000 0.031 0.000 0.818 277 A HN 0.566 nan 8.150 nan 0.000 0.443 278 R N -0.379 120.142 120.500 0.035 0.000 2.081 278 R HA -0.108 4.242 4.340 0.016 0.000 0.235 278 R C 2.347 178.698 176.300 0.086 0.000 1.131 278 R CA 1.471 57.602 56.100 0.052 0.000 0.960 278 R CB -0.265 30.051 30.300 0.025 0.000 0.856 278 R HN 0.511 nan 8.270 nan 0.000 0.436 279 R N -0.158 120.371 120.500 0.048 0.000 2.092 279 R HA -0.129 4.221 4.340 0.016 0.000 0.231 279 R C 2.286 178.618 176.300 0.053 0.000 1.119 279 R CA 1.586 57.708 56.100 0.037 0.000 0.970 279 R CB -0.355 29.942 30.300 -0.005 0.000 0.864 279 R HN 0.222 nan 8.270 nan 0.000 0.440 280 M N 0.059 119.687 119.600 0.046 0.000 2.159 280 M HA -0.159 4.330 4.480 0.016 0.000 0.263 280 M C 1.959 178.308 176.300 0.082 0.000 1.063 280 M CA 1.794 57.122 55.300 0.047 0.000 1.110 280 M CB -0.419 32.193 32.600 0.021 0.000 1.374 280 M HN 0.138 nan 8.290 nan 0.000 0.411 281 H N -0.751 118.330 119.070 0.019 0.000 2.321 281 H HA -0.027 4.537 4.556 0.013 0.000 0.300 281 H C 1.820 177.176 175.328 0.047 0.000 1.087 281 H CA 2.385 58.445 56.048 0.020 0.000 1.319 281 H CB -0.271 29.489 29.762 -0.003 0.000 1.379 281 H HN 0.426 nan 8.280 nan 0.000 0.501 282 S N -0.268 115.449 115.700 0.028 0.000 2.370 282 S HA -0.162 4.318 4.470 0.016 0.000 0.226 282 S C 1.854 176.440 174.600 -0.023 0.000 1.033 282 S CA 1.401 59.601 58.200 0.000 0.000 1.011 282 S CB -0.543 62.705 63.200 0.081 0.000 0.852 282 S HN 0.447 nan 8.310 nan 0.000 0.457 283 F N 1.993 121.862 119.950 -0.134 0.000 2.074 283 F HA -0.024 4.510 4.527 0.012 0.000 0.290 283 F C 2.625 178.307 175.800 -0.197 0.000 1.118 283 F CA 1.634 59.537 58.000 -0.162 0.000 1.199 283 F CB -0.890 38.004 39.000 -0.177 0.000 1.012 283 F HN 0.041 nan 8.300 nan 0.000 0.472 284 Q N 0.665 120.386 119.800 -0.132 0.000 2.096 284 Q HA -0.198 4.152 4.340 0.016 0.000 0.204 284 Q C 1.508 177.352 176.000 -0.260 0.000 0.982 284 Q CA 2.319 57.970 55.803 -0.253 0.000 0.850 284 Q CB -0.350 28.315 28.738 -0.123 0.000 0.901 284 Q HN 0.404 nan 8.270 nan 0.000 0.422 285 N N -0.965 117.594 118.700 -0.236 0.000 2.250 285 N HA 0.048 4.798 4.740 0.016 0.000 0.190 285 N C 0.073 175.555 175.510 -0.047 0.000 1.116 285 N CA 0.443 53.432 53.050 -0.101 0.000 0.881 285 N CB 0.623 39.071 38.487 -0.065 0.000 1.006 285 N HN 0.382 nan 8.380 nan 0.000 0.491 286 E N 0.250 120.352 120.200 -0.163 0.000 2.630 286 E HA 0.075 4.435 4.350 0.016 0.000 0.218 286 E C 1.126 177.662 176.600 -0.107 0.000 0.977 286 E CA -0.172 56.203 56.400 -0.043 0.000 1.038 286 E CB 0.483 30.201 29.700 0.029 0.000 1.051 286 E HN -0.029 nan 8.360 nan 0.000 0.487 287 L N 0.130 121.199 121.223 -0.256 0.000 2.079 287 L HA -0.103 4.246 4.340 0.016 0.000 0.210 287 L C 1.265 177.839 176.870 -0.494 0.000 1.081 287 L CA 2.004 56.595 54.840 -0.414 0.000 0.752 287 L CB -0.435 41.175 42.059 -0.749 0.000 0.896 287 L HN 0.026 nan 8.230 nan 0.000 0.433 288 F N -1.593 118.248 119.950 -0.181 0.000 2.383 288 F HA 0.134 4.674 4.527 0.021 0.000 0.287 288 F C 2.279 177.954 175.800 -0.208 0.000 1.069 288 F CA 0.399 58.279 58.000 -0.200 0.000 1.402 288 F CB -0.518 38.312 39.000 -0.284 0.000 1.116 288 F HN -0.119 nan 8.300 nan 0.000 0.549 289 L N 0.200 121.412 121.223 -0.018 0.000 2.012 289 L HA -0.255 4.095 4.340 0.016 0.000 0.210 289 L C 2.527 179.235 176.870 -0.271 0.000 1.073 289 L CA 1.745 56.489 54.840 -0.159 0.000 0.748 289 L CB -0.307 41.691 42.059 -0.103 0.000 0.891 289 L HN 0.159 nan 8.230 nan 0.000 0.431 290 E N 0.128 120.263 120.200 -0.109 0.000 2.023 290 E HA -0.191 4.169 4.350 0.016 0.000 0.196 290 E C -0.710 175.820 176.600 -0.115 0.000 1.003 290 E CA 1.874 58.261 56.400 -0.022 0.000 0.809 290 E CB -1.004 28.727 29.700 0.051 0.000 0.755 290 E HN 0.321 nan 8.360 nan 0.000 0.449 291 P HA -0.146 nan 4.420 nan 0.000 0.217 291 P C 1.534 178.712 177.300 -0.203 0.000 1.150 291 P CA 1.184 64.094 63.100 -0.317 0.000 0.832 291 P CB -0.028 31.292 31.700 -0.634 0.000 0.787 292 L N -0.992 120.126 121.223 -0.176 0.000 2.046 292 L HA -0.146 4.203 4.340 0.016 0.000 0.208 292 L C 2.587 179.379 176.870 -0.129 0.000 1.077 292 L CA 1.360 56.113 54.840 -0.144 0.000 0.747 292 L CB -0.570 41.379 42.059 -0.182 0.000 0.896 292 L HN -0.085 nan 8.230 nan 0.000 0.432 293 I N -1.172 119.292 120.570 -0.176 0.000 2.556 293 I HA -0.063 4.117 4.170 0.016 0.000 0.251 293 I C 2.360 178.463 176.117 -0.023 0.000 1.105 293 I CA 0.983 62.210 61.300 -0.121 0.000 1.436 293 I CB -0.941 36.917 38.000 -0.237 0.000 1.139 293 I HN 0.234 nan 8.210 nan 0.000 0.438 294 R N 0.892 121.390 120.500 -0.002 0.000 2.246 294 R HA 0.211 4.561 4.340 0.016 0.000 0.199 294 R C 1.228 177.518 176.300 -0.016 0.000 0.984 294 R CA 0.727 56.846 56.100 0.032 0.000 1.015 294 R CB -0.430 29.918 30.300 0.080 0.000 0.930 294 R HN 0.459 nan 8.270 nan 0.000 0.475 295 G N 2.068 110.829 108.800 -0.065 0.000 2.160 295 G HA2 -0.281 3.689 3.960 0.016 0.000 0.244 295 G HA3 -0.281 3.689 3.960 0.016 0.000 0.244 295 G C -0.220 174.613 174.900 -0.111 0.000 1.022 295 G CA 0.676 45.726 45.100 -0.084 0.000 0.741 295 G HN 0.492 nan 8.290 nan 0.000 0.508 296 Q N -1.675 118.032 119.800 -0.154 0.000 2.472 296 Q HA 0.667 5.017 4.340 0.016 0.000 0.281 296 Q C -1.202 174.683 176.000 -0.192 0.000 0.997 296 Q CA -1.351 54.368 55.803 -0.140 0.000 0.828 296 Q CB 1.170 29.895 28.738 -0.022 0.000 1.443 296 Q HN 0.191 nan 8.270 nan 0.000 0.390 297 Y N 1.591 121.897 120.300 0.010 0.000 2.299 297 Y HA 0.245 4.801 4.550 0.011 0.000 0.326 297 Y C 0.501 176.404 175.900 0.005 0.000 1.164 297 Y CA -0.113 57.982 58.100 -0.008 0.000 1.234 297 Y CB 0.926 39.380 38.460 -0.009 0.000 1.219 297 Y HN 0.796 nan 8.280 nan 0.000 0.497 298 N N 0.803 119.600 118.700 0.162 0.000 2.408 298 N HA 0.045 4.795 4.740 0.016 0.000 0.260 298 N C 0.533 176.102 175.510 0.098 0.000 1.242 298 N CA -0.450 52.663 53.050 0.105 0.000 0.959 298 N CB 0.605 39.141 38.487 0.082 0.000 1.201 298 N HN 0.470 nan 8.380 nan 0.000 0.511 299 Q N 0.127 119.968 119.800 0.067 0.000 2.096 299 Q HA -0.125 4.225 4.340 0.016 0.000 0.204 299 Q C 1.934 177.956 176.000 0.037 0.000 0.982 299 Q CA 2.174 58.005 55.803 0.046 0.000 0.850 299 Q CB -1.029 27.727 28.738 0.030 0.000 0.901 299 Q HN 0.840 nan 8.270 nan 0.000 0.422 300 A N 0.309 123.156 122.820 0.046 0.000 1.978 300 A HA -0.174 4.156 4.320 0.016 0.000 0.220 300 A C 2.295 179.917 177.584 0.063 0.000 1.170 300 A CA 2.029 54.089 52.037 0.039 0.000 0.636 300 A CB -0.654 18.390 19.000 0.073 0.000 0.810 300 A HN 0.401 nan 8.150 nan 0.000 0.448 301 T N 0.157 114.779 114.554 0.112 0.000 2.809 301 T HA 0.017 4.377 4.350 0.016 0.000 0.260 301 T C 1.794 176.532 174.700 0.064 0.000 1.039 301 T CA 1.253 63.438 62.100 0.142 0.000 1.141 301 T CB -0.333 68.607 68.868 0.120 0.000 0.869 301 T HN 0.370 nan 8.240 nan 0.000 0.437 302 L N 0.475 121.724 121.223 0.044 0.000 2.131 302 L HA -0.051 4.299 4.340 0.016 0.000 0.210 302 L C 2.608 179.475 176.870 -0.006 0.000 1.092 302 L CA 1.221 56.074 54.840 0.020 0.000 0.759 302 L CB -0.571 41.507 42.059 0.032 0.000 0.903 302 L HN 0.304 nan 8.230 nan 0.000 0.435 303 M N -1.053 118.528 119.600 -0.032 0.000 2.288 303 M HA -0.071 4.419 4.480 0.016 0.000 0.266 303 M C 2.445 178.665 176.300 -0.134 0.000 1.072 303 M CA 1.396 56.657 55.300 -0.066 0.000 1.132 303 M CB -0.351 32.210 32.600 -0.065 0.000 1.386 303 M HN 0.282 nan 8.290 nan 0.000 0.432 304 A N -0.427 122.256 122.820 -0.228 0.000 1.968 304 A HA -0.062 4.268 4.320 0.016 0.000 0.217 304 A C 0.378 177.643 177.584 -0.533 0.000 1.169 304 A CA 0.933 52.684 52.037 -0.476 0.000 0.638 304 A CB -0.289 18.270 19.000 -0.734 0.000 0.812 304 A HN 0.536 nan 8.150 nan 0.000 0.446 305 Y N -1.295 119.006 120.300 0.001 0.000 2.787 305 Y HA 0.308 4.866 4.550 0.013 0.000 0.352 305 Y C -2.003 173.873 175.900 -0.040 0.000 1.027 305 Y CA -2.141 55.947 58.100 -0.019 0.000 1.219 305 Y CB 1.080 39.512 38.460 -0.047 0.000 1.110 305 Y HN 0.164 nan 8.280 nan 0.000 0.614 306 P HA -0.235 nan 4.420 nan 0.000 0.216 306 P C 0.790 178.109 177.300 0.032 0.000 1.153 306 P CA 1.914 65.034 63.100 0.034 0.000 0.858 306 P CB 0.154 31.863 31.700 0.015 0.000 0.789 307 N N -0.872 117.864 118.700 0.061 0.000 2.521 307 N HA -0.067 4.682 4.740 0.016 0.000 0.188 307 N C 1.587 177.140 175.510 0.071 0.000 1.146 307 N CA -0.201 52.879 53.050 0.049 0.000 0.893 307 N CB -0.599 37.939 38.487 0.086 0.000 0.975 307 N HN -0.066 nan 8.380 nan 0.000 0.451 308 L N 1.873 123.126 121.223 0.050 0.000 2.043 308 L HA -0.045 4.305 4.340 0.016 0.000 0.212 308 L C -0.944 175.892 176.870 -0.057 0.000 1.075 308 L CA 1.922 56.754 54.840 -0.012 0.000 0.752 308 L CB -1.198 40.751 42.059 -0.184 0.000 0.891 308 L HN 0.141 nan 8.230 nan 0.000 0.432 309 P HA -0.084 nan 4.420 nan 0.000 0.229 309 P C 1.184 178.391 177.300 -0.154 0.000 1.160 309 P CA 0.912 63.954 63.100 -0.097 0.000 0.777 309 P CB -0.053 31.615 31.700 -0.054 0.000 0.814 310 E N -1.276 118.777 120.200 -0.245 0.000 2.331 310 E HA -0.132 4.228 4.350 0.016 0.000 0.199 310 E C 0.758 176.979 176.600 -0.631 0.000 1.008 310 E CA 0.967 57.088 56.400 -0.464 0.000 0.843 310 E CB -0.467 28.856 29.700 -0.628 0.000 0.761 310 E HN 0.392 nan 8.360 nan 0.000 0.507 311 F N -0.113 119.739 119.950 -0.164 0.000 2.704 311 F HA 0.239 4.774 4.527 0.013 0.000 0.304 311 F C 0.804 176.493 175.800 -0.185 0.000 1.094 311 F CA -0.263 57.656 58.000 -0.135 0.000 1.275 311 F CB 0.576 39.459 39.000 -0.195 0.000 1.073 311 F HN -0.173 nan 8.300 nan 0.000 0.586 312 I N 1.440 121.908 120.570 -0.169 0.000 2.308 312 I HA 0.318 4.498 4.170 0.016 0.000 0.293 312 I C 0.560 176.712 176.117 0.059 0.000 1.078 312 I CA -0.631 60.606 61.300 -0.105 0.000 1.292 312 I CB 0.166 38.103 38.000 -0.105 0.000 1.423 312 I HN -0.031 nan 8.210 nan 0.000 0.493 313 A N 8.282 131.197 122.820 0.159 0.000 2.313 313 A HA 0.425 4.755 4.320 0.016 0.000 0.261 313 A C -1.349 176.292 177.584 0.095 0.000 1.090 313 A CA -1.193 50.912 52.037 0.114 0.000 0.807 313 A CB -0.087 18.992 19.000 0.131 0.000 1.055 313 A HN 0.525 nan 8.150 nan 0.000 0.492 314 P HA -0.234 nan 4.420 nan 0.000 0.218 314 P C 0.699 178.032 177.300 0.055 0.000 1.154 314 P CA 2.204 65.334 63.100 0.051 0.000 0.872 314 P CB 0.168 31.891 31.700 0.038 0.000 0.790 315 E N -2.606 117.632 120.200 0.063 0.000 2.624 315 E HA 0.082 4.442 4.350 0.016 0.000 0.210 315 E C 0.429 177.071 176.600 0.069 0.000 0.997 315 E CA -0.183 56.250 56.400 0.055 0.000 0.999 315 E CB -0.274 29.451 29.700 0.040 0.000 1.040 315 E HN 0.065 nan 8.360 nan 0.000 0.469 316 D N 1.554 122.019 120.400 0.109 0.000 2.092 316 D HA -0.155 4.495 4.640 0.016 0.000 0.193 316 D C 1.708 178.066 176.300 0.097 0.000 0.994 316 D CA 1.376 55.457 54.000 0.136 0.000 0.828 316 D CB 0.027 41.002 40.800 0.291 0.000 0.963 316 D HN 0.203 nan 8.370 nan 0.000 0.450 317 M N 0.291 119.952 119.600 0.101 0.000 2.202 317 M HA -0.129 4.360 4.480 0.016 0.000 0.262 317 M C 2.104 178.408 176.300 0.007 0.000 1.063 317 M CA 1.180 56.501 55.300 0.035 0.000 1.097 317 M CB -1.084 31.529 32.600 0.022 0.000 1.382 317 M HN 0.136 nan 8.290 nan 0.000 0.413 318 Q N -0.462 119.351 119.800 0.021 0.000 2.083 318 Q HA -0.117 4.233 4.340 0.016 0.000 0.198 318 Q C 1.795 177.799 176.000 0.007 0.000 0.969 318 Q CA 1.844 57.654 55.803 0.012 0.000 0.838 318 Q CB 0.160 28.909 28.738 0.017 0.000 0.900 318 Q HN 0.465 nan 8.270 nan 0.000 0.436 319 T N 1.126 115.687 114.554 0.013 0.000 2.746 319 T HA -0.104 4.256 4.350 0.016 0.000 0.267 319 T C 1.747 176.445 174.700 -0.004 0.000 1.039 319 T CA 1.190 63.291 62.100 0.003 0.000 1.142 319 T CB -0.140 68.735 68.868 0.012 0.000 0.866 319 T HN 0.266 nan 8.240 nan 0.000 0.444 320 I N 1.728 122.299 120.570 0.002 0.000 2.361 320 I HA -0.121 4.059 4.170 0.016 0.000 0.251 320 I C 2.283 178.413 176.117 0.022 0.000 1.133 320 I CA 1.224 62.531 61.300 0.012 0.000 1.413 320 I CB -0.265 37.713 38.000 -0.036 0.000 1.073 320 I HN 0.289 nan 8.210 nan 0.000 0.424 321 S N 0.349 116.044 115.700 -0.008 0.000 2.597 321 S HA 0.405 4.885 4.470 0.016 0.000 0.224 321 S C 0.866 175.466 174.600 0.001 0.000 0.955 321 S CA -0.395 57.796 58.200 -0.014 0.000 0.933 321 S CB -0.249 62.931 63.200 -0.033 0.000 0.788 321 S HN 0.212 nan 8.310 nan 0.000 0.488 322 A N 2.761 125.584 122.820 0.005 0.000 2.507 322 A HA 0.454 4.784 4.320 0.016 0.000 0.235 322 A C -2.289 175.300 177.584 0.009 0.000 1.070 322 A CA -1.045 50.992 52.037 0.002 0.000 0.768 322 A CB -0.803 18.190 19.000 -0.012 0.000 1.011 322 A HN 0.347 nan 8.150 nan 0.000 0.502 323 P HA 0.134 nan 4.420 nan 0.000 0.260 323 P C -0.351 176.953 177.300 0.008 0.000 1.185 323 P CA 0.531 63.640 63.100 0.015 0.000 0.763 323 P CB -0.041 31.674 31.700 0.025 0.000 0.776 324 I N -0.446 120.121 120.570 -0.005 0.000 2.664 324 I HA 0.378 4.558 4.170 0.016 0.000 0.308 324 I C 0.479 176.579 176.117 -0.029 0.000 0.984 324 I CA -0.598 60.670 61.300 -0.053 0.000 1.213 324 I CB 1.337 39.278 38.000 -0.097 0.000 1.379 324 I HN 0.054 nan 8.210 nan 0.000 0.501 325 D N 2.514 122.880 120.400 -0.056 0.000 2.289 325 D HA 0.140 4.790 4.640 0.016 0.000 0.207 325 D C -0.129 176.336 176.300 0.276 0.000 0.966 325 D CA 1.401 55.477 54.000 0.127 0.000 0.868 325 D CB 0.179 41.126 40.800 0.245 0.000 0.943 325 D HN 0.578 nan 8.370 nan 0.000 0.514 326 F N -1.638 118.366 119.950 0.090 0.000 2.770 326 F HA 0.421 4.959 4.527 0.018 0.000 0.313 326 F C -1.965 173.895 175.800 0.100 0.000 1.154 326 F CA -1.379 56.703 58.000 0.137 0.000 0.923 326 F CB 1.351 40.522 39.000 0.284 0.000 1.301 326 F HN -0.322 nan 8.300 nan 0.000 0.449 327 L N 2.208 123.623 121.223 0.320 0.000 2.322 327 L HA 0.804 5.154 4.340 0.016 0.000 0.281 327 L C -0.269 176.814 176.870 0.356 0.000 1.014 327 L CA -0.518 54.430 54.840 0.179 0.000 0.815 327 L CB 1.463 43.590 42.059 0.115 0.000 1.247 327 L HN 1.077 nan 8.230 nan 0.000 0.421 328 G N 4.179 113.133 108.800 0.257 0.000 2.332 328 G HA2 0.510 4.480 3.960 0.016 0.000 0.310 328 G HA3 0.510 4.480 3.960 0.016 0.000 0.310 328 G C -1.045 173.994 174.900 0.231 0.000 1.123 328 G CA -0.276 44.986 45.100 0.270 0.000 0.873 328 G HN 0.398 nan 8.290 nan 0.000 0.460 329 V N 3.295 123.359 119.914 0.250 0.000 2.409 329 V HA 0.312 4.442 4.120 0.016 0.000 0.291 329 V C -0.101 176.141 176.094 0.247 0.000 1.020 329 V CA -0.917 61.565 62.300 0.303 0.000 0.848 329 V CB 1.385 33.339 31.823 0.218 0.000 0.990 329 V HN 0.780 nan 8.190 nan 0.000 0.430 330 N N 3.747 122.601 118.700 0.257 0.000 2.400 330 N HA 0.618 5.368 4.740 0.016 0.000 0.288 330 N C -1.731 173.921 175.510 0.236 0.000 1.024 330 N CA -0.525 52.609 53.050 0.140 0.000 0.894 330 N CB 2.030 40.554 38.487 0.063 0.000 1.173 330 N HN 0.697 nan 8.380 nan 0.000 0.487 331 Y N 2.409 122.658 120.300 -0.084 0.000 2.513 331 Y HA 0.289 4.849 4.550 0.016 0.000 0.340 331 Y C -1.352 174.414 175.900 -0.224 0.000 1.055 331 Y CA -0.453 57.649 58.100 0.003 0.000 1.020 331 Y CB 0.877 39.426 38.460 0.147 0.000 1.301 331 Y HN 0.571 nan 8.280 nan 0.000 0.453 332 Y N 1.871 121.778 120.300 -0.657 0.000 2.728 332 Y HA 0.285 4.845 4.550 0.016 0.000 0.267 332 Y C 0.055 175.652 175.900 -0.505 0.000 1.169 332 Y CA -0.032 57.862 58.100 -0.343 0.000 1.168 332 Y CB 0.749 39.154 38.460 -0.093 0.000 1.370 332 Y HN 0.639 nan 8.280 nan 0.000 0.482 333 N N -0.004 118.355 118.700 -0.569 0.000 2.823 333 N HA 0.284 5.034 4.740 0.016 0.000 0.251 333 N C -3.637 171.891 175.510 0.031 0.000 1.392 333 N CA -1.577 51.373 53.050 -0.166 0.000 0.864 333 N CB 2.583 41.102 38.487 0.053 0.000 1.481 333 N HN -0.195 nan 8.380 nan 0.000 0.508 334 P HA 0.451 nan 4.420 nan 0.000 0.284 334 P C -0.896 176.514 177.300 0.183 0.000 1.292 334 P CA -0.508 62.783 63.100 0.318 0.000 0.800 334 P CB 1.499 33.497 31.700 0.497 0.000 1.188 335 M N 0.247 119.940 119.600 0.156 0.000 2.263 335 M HA 0.357 4.847 4.480 0.016 0.000 0.295 335 M C -0.191 176.191 176.300 0.136 0.000 1.028 335 M CA -0.324 55.037 55.300 0.101 0.000 0.921 335 M CB 2.617 35.236 32.600 0.031 0.000 1.601 335 M HN 0.152 nan 8.290 nan 0.000 0.440 336 R N 2.408 122.991 120.500 0.139 0.000 2.265 336 R HA 0.639 4.989 4.340 0.016 0.000 0.328 336 R C -0.743 175.612 176.300 0.092 0.000 0.969 336 R CA -0.666 55.522 56.100 0.146 0.000 0.832 336 R CB 1.400 31.790 30.300 0.150 0.000 1.139 336 R HN 0.557 nan 8.270 nan 0.000 0.457 337 V N -0.039 119.923 119.914 0.080 0.000 2.919 337 V HA 0.727 4.857 4.120 0.016 0.000 0.316 337 V C -0.625 175.496 176.094 0.046 0.000 1.077 337 V CA -0.943 61.388 62.300 0.051 0.000 0.977 337 V CB 1.986 33.829 31.823 0.032 0.000 1.039 337 V HN 0.829 nan 8.190 nan 0.000 0.441 338 K N 1.349 121.769 120.400 0.033 0.000 2.444 338 K HA 0.724 5.054 4.320 0.016 0.000 0.252 338 K C -0.384 176.226 176.600 0.016 0.000 0.993 338 K CA -0.439 55.864 56.287 0.028 0.000 0.847 338 K CB 1.955 34.472 32.500 0.028 0.000 1.340 338 K HN 0.738 nan 8.250 nan 0.000 0.446 339 S N 0.054 115.761 115.700 0.013 0.000 2.614 339 S HA 0.330 4.810 4.470 0.016 0.000 0.265 339 S C -0.630 173.973 174.600 0.004 0.000 1.303 339 S CA -0.288 57.915 58.200 0.005 0.000 1.000 339 S CB 0.641 63.843 63.200 0.004 0.000 0.935 339 S HN 0.607 nan 8.310 nan 0.000 0.551 340 S N 0.946 116.645 115.700 -0.002 0.000 2.537 340 S HA 0.578 5.058 4.470 0.016 0.000 0.270 340 S C -2.159 172.438 174.600 -0.005 0.000 1.142 340 S CA -1.196 57.003 58.200 -0.001 0.000 0.870 340 S CB 1.717 64.916 63.200 -0.001 0.000 1.112 340 S HN 0.644 nan 8.310 nan 0.000 0.466 341 P HA -0.028 nan 4.420 nan 0.000 0.220 341 P C 0.006 177.301 177.300 -0.009 0.000 1.152 341 P CA 0.663 63.760 63.100 -0.006 0.000 0.812 341 P CB -0.075 31.623 31.700 -0.003 0.000 0.792 342 Q N 0.852 120.648 119.800 -0.008 0.000 2.259 342 Q HA 0.472 4.822 4.340 0.016 0.000 0.246 342 Q C -2.596 173.395 176.000 -0.015 0.000 0.920 342 Q CA -2.548 53.249 55.803 -0.010 0.000 0.895 342 Q CB -0.190 28.545 28.738 -0.005 0.000 1.220 342 Q HN 0.003 nan 8.270 nan 0.000 0.439 343 P HA -0.001 nan 4.420 nan 0.000 0.267 343 P C -2.007 175.275 177.300 -0.029 0.000 1.200 343 P CA -0.720 62.361 63.100 -0.031 0.000 0.772 343 P CB 0.051 31.731 31.700 -0.033 0.000 0.855 344 P HA 0.115 nan 4.420 nan 0.000 0.236 344 P C 0.580 177.842 177.300 -0.062 0.000 1.709 344 P CA 0.013 63.070 63.100 -0.072 0.000 0.942 344 P CB -0.409 31.220 31.700 -0.119 0.000 1.615 345 G N 0.489 109.265 108.800 -0.040 0.000 2.168 345 G HA2 -0.265 3.704 3.960 0.016 0.000 0.257 345 G HA3 -0.265 3.704 3.960 0.016 0.000 0.257 345 G C 0.025 174.908 174.900 -0.027 0.000 0.997 345 G CA 0.061 45.143 45.100 -0.030 0.000 0.708 345 G HN 0.470 nan 8.290 nan 0.000 0.520 346 I N -0.350 120.201 120.570 -0.032 0.000 2.533 346 I HA 0.534 4.714 4.170 0.016 0.000 0.290 346 I C -0.304 175.805 176.117 -0.013 0.000 1.056 346 I CA -0.761 60.523 61.300 -0.026 0.000 1.057 346 I CB 2.291 40.262 38.000 -0.049 0.000 1.240 346 I HN 0.139 nan 8.210 nan 0.000 0.423 347 E N 5.472 125.672 120.200 0.000 0.000 2.246 347 E HA 0.466 4.826 4.350 0.016 0.000 0.266 347 E C -1.669 174.943 176.600 0.019 0.000 0.880 347 E CA -0.653 55.754 56.400 0.012 0.000 0.762 347 E CB 2.413 32.124 29.700 0.017 0.000 1.180 347 E HN 0.333 nan 8.360 nan 0.000 0.416 348 V N 4.442 124.369 119.914 0.022 0.000 2.461 348 V HA 0.164 4.294 4.120 0.016 0.000 0.275 348 V C 0.066 176.186 176.094 0.044 0.000 1.047 348 V CA -0.583 61.735 62.300 0.030 0.000 0.955 348 V CB 1.247 33.082 31.823 0.021 0.000 0.988 348 V HN 0.477 nan 8.190 nan 0.000 0.471 349 V N 5.607 125.553 119.914 0.052 0.000 2.406 349 V HA 0.229 4.359 4.120 0.016 0.000 0.272 349 V C 0.376 176.511 176.094 0.069 0.000 1.043 349 V CA -0.317 62.017 62.300 0.057 0.000 0.915 349 V CB 1.259 33.116 31.823 0.056 0.000 0.988 349 V HN 0.970 nan 8.190 nan 0.000 0.466 350 Q N 3.719 123.560 119.800 0.069 0.000 2.332 350 Q HA 0.365 4.715 4.340 0.016 0.000 0.263 350 Q C -1.042 175.008 176.000 0.083 0.000 0.979 350 Q CA -0.237 55.615 55.803 0.082 0.000 0.885 350 Q CB 1.358 30.143 28.738 0.079 0.000 1.218 350 Q HN 0.599 nan 8.270 nan 0.000 0.405 351 V N 4.312 124.286 119.914 0.099 0.000 2.435 351 V HA 0.087 4.217 4.120 0.016 0.000 0.290 351 V C 0.670 176.822 176.094 0.096 0.000 1.030 351 V CA -0.228 62.129 62.300 0.096 0.000 0.881 351 V CB 1.410 33.300 31.823 0.112 0.000 0.983 351 V HN 1.019 nan 8.190 nan 0.000 0.445 352 E N 2.495 122.743 120.200 0.080 0.000 2.452 352 E HA 0.227 4.587 4.350 0.016 0.000 0.197 352 E C 0.563 177.210 176.600 0.078 0.000 1.022 352 E CA 0.195 56.639 56.400 0.074 0.000 0.890 352 E CB 0.799 30.534 29.700 0.059 0.000 0.918 352 E HN 0.472 nan 8.360 nan 0.000 0.496 353 S N 1.013 116.763 115.700 0.083 0.000 2.548 353 S HA 0.322 4.802 4.470 0.016 0.000 0.278 353 S C -2.875 171.780 174.600 0.092 0.000 1.150 353 S CA -1.216 57.037 58.200 0.087 0.000 0.907 353 S CB 1.552 64.793 63.200 0.068 0.000 1.108 353 S HN 0.127 nan 8.310 nan 0.000 0.459 354 P HA 0.604 nan 4.420 nan 0.000 0.296 354 P C -0.718 176.686 177.300 0.174 0.000 1.306 354 P CA -0.471 62.709 63.100 0.133 0.000 0.818 354 P CB 1.255 33.035 31.700 0.134 0.000 0.969 355 V N -0.206 119.812 119.914 0.173 0.000 3.158 355 V HA 0.804 4.934 4.120 0.016 0.000 0.311 355 V C 0.258 176.443 176.094 0.151 0.000 1.181 355 V CA -0.747 61.657 62.300 0.172 0.000 1.054 355 V CB 1.245 33.145 31.823 0.129 0.000 1.085 355 V HN 0.740 nan 8.190 nan 0.000 0.446 356 T N -1.717 112.835 114.554 -0.002 0.000 2.884 356 T HA 0.691 5.051 4.350 0.016 0.000 0.277 356 T C 1.312 175.808 174.700 -0.341 0.000 0.976 356 T CA 0.018 61.910 62.100 -0.346 0.000 0.956 356 T CB 1.277 69.732 68.868 -0.689 0.000 1.113 356 T HN 1.670 nan 8.240 nan 0.000 0.554 357 A N 0.193 122.707 122.820 -0.511 0.000 2.076 357 A HA 0.002 4.332 4.320 0.016 0.000 0.220 357 A C 2.182 179.528 177.584 -0.397 0.000 1.160 357 A CA 1.117 52.946 52.037 -0.347 0.000 0.653 357 A CB -0.923 17.862 19.000 -0.358 0.000 0.801 357 A HN 0.750 nan 8.150 nan 0.000 0.455 358 M N -1.977 117.245 119.600 -0.631 0.000 2.558 358 M HA 0.126 4.616 4.480 0.016 0.000 0.255 358 M C 1.579 177.596 176.300 -0.472 0.000 1.113 358 M CA 1.075 55.909 55.300 -0.775 0.000 1.097 358 M CB -0.845 30.678 32.600 -1.794 0.000 1.426 358 M HN 0.793 nan 8.290 nan 0.000 0.488 359 G N -0.349 108.296 108.800 -0.258 0.000 2.141 359 G HA2 -0.177 3.793 3.960 0.016 0.000 0.231 359 G HA3 -0.177 3.793 3.960 0.016 0.000 0.231 359 G C -0.592 174.440 174.900 0.220 0.000 0.984 359 G CA -0.381 44.723 45.100 0.006 0.000 0.660 359 G HN 0.368 nan 8.290 nan 0.000 0.525 360 W N 1.676 122.984 121.300 0.014 0.000 2.316 360 W HA 0.606 5.278 4.660 0.019 0.000 0.311 360 W C 0.683 177.261 176.519 0.097 0.000 1.217 360 W CA -1.911 55.465 57.345 0.053 0.000 1.199 360 W CB 0.314 29.801 29.460 0.046 0.000 1.202 360 W HN 0.348 nan 8.180 nan 0.000 0.528 361 E N 2.599 123.002 120.200 0.338 0.000 2.414 361 E HA 0.084 4.444 4.350 0.016 0.000 0.263 361 E C -0.558 176.244 176.600 0.337 0.000 1.000 361 E CA -0.053 56.514 56.400 0.278 0.000 0.914 361 E CB 0.499 30.335 29.700 0.226 0.000 0.948 361 E HN 0.345 nan 8.360 nan 0.000 0.444 362 I N 3.686 124.452 120.570 0.328 0.000 2.291 362 I HA 0.328 4.508 4.170 0.016 0.000 0.290 362 I C -0.295 175.993 176.117 0.284 0.000 1.050 362 I CA -0.227 61.310 61.300 0.396 0.000 1.245 362 I CB 1.125 39.372 38.000 0.413 0.000 1.405 362 I HN 0.472 nan 8.210 nan 0.000 0.478 363 A N 8.811 131.814 122.820 0.305 0.000 2.876 363 A HA 0.467 4.797 4.320 0.016 0.000 0.309 363 A C -1.915 175.733 177.584 0.106 0.000 1.168 363 A CA -0.939 51.210 52.037 0.186 0.000 0.762 363 A CB 0.438 19.569 19.000 0.219 0.000 1.262 363 A HN 0.458 nan 8.150 nan 0.000 0.435 364 P HA -0.264 nan 4.420 nan 0.000 0.217 364 P C 1.224 178.441 177.300 -0.139 0.000 1.148 364 P CA 1.753 64.516 63.100 -0.562 0.000 0.828 364 P CB 0.178 31.533 31.700 -0.575 0.000 0.783 365 E N 0.392 120.571 120.200 -0.035 0.000 2.219 365 E HA -0.160 4.200 4.350 0.016 0.000 0.198 365 E C 2.165 178.859 176.600 0.157 0.000 0.998 365 E CA 1.769 58.197 56.400 0.045 0.000 0.818 365 E CB -1.718 27.988 29.700 0.011 0.000 0.741 365 E HN 0.269 nan 8.360 nan 0.000 0.477 366 G N 1.610 110.525 108.800 0.191 0.000 2.408 366 G HA2 -0.195 3.775 3.960 0.016 0.000 0.217 366 G HA3 -0.195 3.775 3.960 0.016 0.000 0.217 366 G C 1.568 176.300 174.900 -0.280 0.000 1.150 366 G CA 0.864 46.086 45.100 0.203 0.000 0.776 366 G HN 0.308 nan 8.290 nan 0.000 0.542 367 L N -0.562 120.382 121.223 -0.465 0.000 2.056 367 L HA 0.083 4.433 4.340 0.016 0.000 0.207 367 L C 2.483 179.239 176.870 -0.191 0.000 1.078 367 L CA 1.646 56.131 54.840 -0.591 0.000 0.749 367 L CB -0.798 41.159 42.059 -0.169 0.000 0.901 367 L HN 0.335 nan 8.230 nan 0.000 0.433 368 Y N 0.469 120.687 120.300 -0.136 0.000 2.097 368 Y HA -0.283 4.277 4.550 0.018 0.000 0.282 368 Y C 2.236 178.090 175.900 -0.076 0.000 1.152 368 Y CA 2.220 60.277 58.100 -0.072 0.000 1.136 368 Y CB -0.394 38.040 38.460 -0.043 0.000 0.975 368 Y HN 0.309 nan 8.280 nan 0.000 0.498 369 D N 0.291 120.715 120.400 0.040 0.000 2.117 369 D HA -0.187 4.463 4.640 0.016 0.000 0.197 369 D C 2.181 178.372 176.300 -0.182 0.000 0.987 369 D CA 1.495 55.466 54.000 -0.048 0.000 0.829 369 D CB -0.545 40.321 40.800 0.110 0.000 0.961 369 D HN 0.436 nan 8.370 nan 0.000 0.460 370 L N 0.719 121.818 121.223 -0.206 0.000 2.017 370 L HA -0.138 4.212 4.340 0.016 0.000 0.208 370 L C 2.198 178.908 176.870 -0.268 0.000 1.073 370 L CA 1.477 56.170 54.840 -0.245 0.000 0.745 370 L CB -0.604 41.272 42.059 -0.304 0.000 0.894 370 L HN -0.008 nan 8.230 nan 0.000 0.432 371 L N -1.422 119.644 121.223 -0.262 0.000 2.046 371 L HA -0.202 4.147 4.340 0.016 0.000 0.208 371 L C 2.531 179.256 176.870 -0.241 0.000 1.077 371 L CA 0.995 55.701 54.840 -0.224 0.000 0.747 371 L CB -0.575 41.380 42.059 -0.172 0.000 0.896 371 L HN 0.330 nan 8.230 nan 0.000 0.432 372 M N -0.430 118.961 119.600 -0.349 0.000 2.132 372 M HA -0.061 4.429 4.480 0.016 0.000 0.263 372 M C 2.398 178.579 176.300 -0.199 0.000 1.065 372 M CA 1.739 56.846 55.300 -0.322 0.000 1.122 372 M CB -1.739 30.580 32.600 -0.469 0.000 1.365 372 M HN 0.287 nan 8.290 nan 0.000 0.411 373 G N 0.320 109.008 108.800 -0.187 0.000 2.418 373 G HA2 -0.145 3.825 3.960 0.016 0.000 0.217 373 G HA3 -0.145 3.825 3.960 0.016 0.000 0.217 373 G C 1.687 176.530 174.900 -0.096 0.000 1.158 373 G CA 0.477 45.494 45.100 -0.138 0.000 0.771 373 G HN 0.426 nan 8.290 nan 0.000 0.545 374 I N 0.843 121.360 120.570 -0.088 0.000 2.252 374 I HA -0.151 4.028 4.170 0.016 0.000 0.245 374 I C 2.929 179.070 176.117 0.039 0.000 1.102 374 I CA 1.415 62.726 61.300 0.018 0.000 1.385 374 I CB -0.463 37.492 38.000 -0.076 0.000 1.064 374 I HN 0.097 nan 8.210 nan 0.000 0.414 375 T N 0.383 114.916 114.554 -0.035 0.000 2.821 375 T HA -0.118 4.242 4.350 0.016 0.000 0.267 375 T C 2.026 176.704 174.700 -0.037 0.000 1.046 375 T CA 1.141 63.227 62.100 -0.025 0.000 1.139 375 T CB -0.172 68.661 68.868 -0.058 0.000 0.871 375 T HN 0.307 nan 8.240 nan 0.000 0.454 376 R N 0.380 120.836 120.500 -0.073 0.000 2.090 376 R HA 0.010 4.360 4.340 0.016 0.000 0.228 376 R C 2.677 178.908 176.300 -0.115 0.000 1.110 376 R CA 1.338 57.388 56.100 -0.083 0.000 0.973 376 R CB -0.419 29.825 30.300 -0.093 0.000 0.869 376 R HN 0.289 nan 8.270 nan 0.000 0.440 377 T N -0.261 114.188 114.554 -0.174 0.000 2.809 377 T HA -0.078 4.282 4.350 0.016 0.000 0.260 377 T C 0.944 175.368 174.700 -0.459 0.000 1.039 377 T CA 1.222 63.100 62.100 -0.370 0.000 1.141 377 T CB -0.106 68.421 68.868 -0.569 0.000 0.869 377 T HN 0.237 nan 8.240 nan 0.000 0.437 378 Y N 0.792 121.082 120.300 -0.016 0.000 2.467 378 Y HA 0.487 5.042 4.550 0.008 0.000 0.250 378 Y C 1.340 177.236 175.900 -0.007 0.000 1.155 378 Y CA -0.226 57.869 58.100 -0.008 0.000 1.249 378 Y CB 0.308 38.766 38.460 -0.003 0.000 1.146 378 Y HN 0.357 nan 8.280 nan 0.000 0.524 379 G N 1.102 109.954 108.800 0.086 0.000 2.663 379 G HA2 -0.223 3.747 3.960 0.016 0.000 0.686 379 G HA3 -0.223 3.747 3.960 0.016 0.000 0.686 379 G C -0.701 174.231 174.900 0.054 0.000 1.246 379 G CA -1.009 44.125 45.100 0.056 0.000 0.795 379 G HN 0.147 nan 8.290 nan 0.000 0.627 380 K N 1.131 121.549 120.400 0.031 0.000 2.054 380 K HA 0.301 4.631 4.320 0.016 0.000 0.242 380 K C 0.928 177.551 176.600 0.039 0.000 1.157 380 K CA -0.521 55.781 56.287 0.025 0.000 1.079 380 K CB -0.447 32.060 32.500 0.012 0.000 1.331 380 K HN 0.650 nan 8.250 nan 0.000 0.317 381 L N 1.354 122.608 121.223 0.053 0.000 2.352 381 L HA 0.715 5.064 4.340 0.016 0.000 0.269 381 L C -2.818 174.097 176.870 0.076 0.000 1.034 381 L CA -3.174 51.708 54.840 0.069 0.000 0.806 381 L CB -0.111 41.994 42.059 0.076 0.000 1.244 381 L HN 0.177 nan 8.230 nan 0.000 0.447 382 P HA 0.354 nan 4.420 nan 0.000 0.264 382 P C -0.658 176.731 177.300 0.148 0.000 1.193 382 P CA 0.576 63.735 63.100 0.099 0.000 0.763 382 P CB 0.485 32.288 31.700 0.172 0.000 0.810 383 I N 3.678 124.264 120.570 0.027 0.000 2.608 383 I HA 0.371 4.551 4.170 0.016 0.000 0.295 383 I C -0.746 175.344 176.117 -0.045 0.000 1.049 383 I CA -0.851 60.509 61.300 0.100 0.000 1.063 383 I CB 1.820 39.867 38.000 0.079 0.000 1.248 383 I HN 0.258 nan 8.210 nan 0.000 0.424 384 Y N 5.422 125.803 120.300 0.135 0.000 2.376 384 Y HA 0.480 5.039 4.550 0.015 0.000 0.340 384 Y C -0.008 175.993 175.900 0.170 0.000 0.965 384 Y CA -0.628 57.536 58.100 0.108 0.000 1.078 384 Y CB 1.871 40.356 38.460 0.043 0.000 1.193 384 Y HN 0.324 nan 8.280 nan 0.000 0.452 385 I N 3.674 124.444 120.570 0.333 0.000 2.329 385 I HA 0.030 4.210 4.170 0.016 0.000 0.295 385 I C 0.972 177.238 176.117 0.248 0.000 1.109 385 I CA 0.119 61.584 61.300 0.275 0.000 1.297 385 I CB 0.657 38.851 38.000 0.324 0.000 1.433 385 I HN 0.808 nan 8.210 nan 0.000 0.509 386 T N 1.452 116.107 114.554 0.168 0.000 3.088 386 T HA 0.157 4.517 4.350 0.016 0.000 0.259 386 T C 0.525 175.257 174.700 0.053 0.000 1.122 386 T CA 0.367 62.476 62.100 0.016 0.000 1.095 386 T CB 0.010 68.828 68.868 -0.082 0.000 0.930 386 T HN 0.559 nan 8.240 nan 0.000 0.508 387 E N 0.534 120.774 120.200 0.066 0.000 2.343 387 E HA 0.505 4.865 4.350 0.016 0.000 0.286 387 E C -1.723 174.817 176.600 -0.100 0.000 0.915 387 E CA -0.757 55.687 56.400 0.074 0.000 0.784 387 E CB 1.614 31.341 29.700 0.044 0.000 1.251 387 E HN 0.192 nan 8.360 nan 0.000 0.407 388 N N 1.414 120.108 118.700 -0.010 0.000 2.600 388 N HA 0.594 5.344 4.740 0.016 0.000 0.272 388 N C -1.302 174.432 175.510 0.374 0.000 1.095 388 N CA -0.122 52.934 53.050 0.009 0.000 0.993 388 N CB 1.958 40.621 38.487 0.294 0.000 1.603 388 N HN 0.642 nan 8.380 nan 0.000 0.526 389 G N 0.707 109.686 108.800 0.300 0.000 2.489 389 G HA2 0.858 4.827 3.960 0.016 0.000 0.305 389 G HA3 0.858 4.827 3.960 0.016 0.000 0.305 389 G C -1.882 172.908 174.900 -0.184 0.000 1.311 389 G CA -0.030 45.198 45.100 0.214 0.000 0.813 389 G HN 0.877 nan 8.290 nan 0.000 0.480 390 A N -1.611 121.035 122.820 -0.291 0.000 2.606 390 A HA 0.997 5.327 4.320 0.016 0.000 0.293 390 A C -0.648 176.414 177.584 -0.870 0.000 1.082 390 A CA 0.191 51.830 52.037 -0.664 0.000 0.685 390 A CB 1.326 19.579 19.000 -1.245 0.000 1.284 390 A HN 2.409 nan 8.150 nan 0.000 0.408 391 A N 0.623 122.590 122.820 -1.421 0.000 2.303 391 A HA 0.872 5.202 4.320 0.016 0.000 0.320 391 A C -1.225 175.646 177.584 -1.190 0.000 1.192 391 A CA -0.236 50.958 52.037 -1.405 0.000 0.821 391 A CB 0.136 18.075 19.000 -1.767 0.000 1.188 391 A HN 0.891 nan 8.150 nan 0.000 0.492 392 F N -0.198 119.545 119.950 -0.346 0.000 2.643 392 F HA 0.346 4.883 4.527 0.017 0.000 0.314 392 F C -0.326 175.397 175.800 -0.128 0.000 1.096 392 F CA -0.825 57.055 58.000 -0.200 0.000 0.953 392 F CB 1.735 40.652 39.000 -0.138 0.000 1.345 392 F HN 0.566 nan 8.300 nan 0.000 0.468 393 D N 1.590 122.072 120.400 0.137 0.000 2.346 393 D HA 0.156 4.805 4.640 0.016 0.000 0.260 393 D C -1.052 175.314 176.300 0.109 0.000 1.252 393 D CA 0.461 54.512 54.000 0.085 0.000 0.895 393 D CB 0.251 41.089 40.800 0.063 0.000 1.097 393 D HN 0.236 nan 8.370 nan 0.000 0.489 394 D N 3.066 123.552 120.400 0.144 0.000 2.193 394 D HA 0.249 4.898 4.640 0.016 0.000 0.244 394 D C -0.397 176.021 176.300 0.197 0.000 1.064 394 D CA -0.302 53.809 54.000 0.185 0.000 0.845 394 D CB 1.681 42.666 40.800 0.308 0.000 1.148 394 D HN 0.280 nan 8.370 nan 0.000 0.464 395 Q N 1.980 121.812 119.800 0.053 0.000 2.269 395 Q HA 0.340 4.690 4.340 0.016 0.000 0.263 395 Q C -2.735 173.174 176.000 -0.152 0.000 0.983 395 Q CA -1.670 54.125 55.803 -0.012 0.000 0.777 395 Q CB 2.409 31.158 28.738 0.018 0.000 1.273 395 Q HN 0.062 nan 8.270 nan 0.000 0.440 396 P HA 0.002 nan 4.420 nan 0.000 0.265 396 P C -1.031 176.180 177.300 -0.148 0.000 1.193 396 P CA -0.026 62.889 63.100 -0.308 0.000 0.765 396 P CB 0.536 32.014 31.700 -0.369 0.000 0.823 397 D N 1.098 121.429 120.400 -0.116 0.000 2.451 397 D HA 0.038 4.687 4.640 0.016 0.000 0.259 397 D C 0.983 177.247 176.300 -0.059 0.000 1.201 397 D CA -0.327 53.631 54.000 -0.070 0.000 1.028 397 D CB 0.194 40.961 40.800 -0.054 0.000 1.095 397 D HN 0.297 nan 8.370 nan 0.000 0.539 398 Q N -0.641 119.135 119.800 -0.040 0.000 2.173 398 Q HA -0.192 4.158 4.340 0.016 0.000 0.208 398 Q C 1.763 177.743 176.000 -0.034 0.000 0.989 398 Q CA 1.941 57.725 55.803 -0.032 0.000 0.872 398 Q CB -0.304 28.420 28.738 -0.023 0.000 0.909 398 Q HN 0.518 nan 8.270 nan 0.000 0.420 399 S N -1.238 114.441 115.700 -0.036 0.000 2.562 399 S HA 0.125 4.605 4.470 0.016 0.000 0.221 399 S C 1.276 175.850 174.600 -0.044 0.000 0.975 399 S CA 0.671 58.850 58.200 -0.034 0.000 0.918 399 S CB -0.101 63.082 63.200 -0.029 0.000 0.772 399 S HN 0.621 nan 8.310 nan 0.000 0.531 400 G N 0.585 109.347 108.800 -0.063 0.000 2.141 400 G HA2 -0.208 3.762 3.960 0.016 0.000 0.242 400 G HA3 -0.208 3.762 3.960 0.016 0.000 0.242 400 G C -0.227 174.612 174.900 -0.100 0.000 0.982 400 G CA 0.116 45.166 45.100 -0.084 0.000 0.662 400 G HN 0.595 nan 8.290 nan 0.000 0.527 401 Q N -0.625 119.123 119.800 -0.087 0.000 2.259 401 Q HA 0.607 4.957 4.340 0.016 0.000 0.246 401 Q C -0.210 175.719 176.000 -0.117 0.000 0.920 401 Q CA -0.543 55.213 55.803 -0.078 0.000 0.895 401 Q CB 2.455 31.165 28.738 -0.046 0.000 1.220 401 Q HN 0.177 nan 8.270 nan 0.000 0.439 402 V N 3.307 123.159 119.914 -0.104 0.000 2.305 402 V HA 0.219 4.348 4.120 0.016 0.000 0.275 402 V C -0.773 175.302 176.094 -0.032 0.000 1.020 402 V CA -0.863 61.367 62.300 -0.117 0.000 0.811 402 V CB 0.831 32.562 31.823 -0.153 0.000 1.031 402 V HN 0.695 nan 8.190 nan 0.000 0.439 403 N N 4.429 123.110 118.700 -0.032 0.000 2.426 403 N HA 0.353 5.103 4.740 0.016 0.000 0.257 403 N C -0.716 174.784 175.510 -0.017 0.000 1.002 403 N CA -0.353 52.690 53.050 -0.013 0.000 0.942 403 N CB 1.956 40.431 38.487 -0.021 0.000 1.112 403 N HN 0.740 nan 8.380 nan 0.000 0.499 404 D N 1.456 121.852 120.400 -0.007 0.000 2.607 404 D HA 0.157 4.807 4.640 0.016 0.000 0.318 404 D C -1.901 174.342 176.300 -0.095 0.000 1.212 404 D CA -1.423 52.556 54.000 -0.035 0.000 0.861 404 D CB 1.202 42.027 40.800 0.041 0.000 1.064 404 D HN 0.232 nan 8.370 nan 0.000 0.500 405 P HA -0.225 nan 4.420 nan 0.000 0.218 405 P C 1.252 178.414 177.300 -0.230 0.000 1.148 405 P CA 1.206 64.216 63.100 -0.150 0.000 0.822 405 P CB 0.521 32.150 31.700 -0.118 0.000 0.784 406 Q N -0.424 119.144 119.800 -0.386 0.000 2.119 406 Q HA -0.105 4.245 4.340 0.016 0.000 0.201 406 Q C 2.541 178.250 176.000 -0.486 0.000 0.972 406 Q CA 0.973 56.394 55.803 -0.638 0.000 0.847 406 Q CB -0.327 27.583 28.738 -1.380 0.000 0.903 406 Q HN 0.232 nan 8.270 nan 0.000 0.433 407 R N 0.414 120.734 120.500 -0.300 0.000 2.092 407 R HA -0.093 4.257 4.340 0.016 0.000 0.231 407 R C 2.077 178.388 176.300 0.018 0.000 1.119 407 R CA 0.782 56.914 56.100 0.054 0.000 0.970 407 R CB 0.023 30.428 30.300 0.174 0.000 0.864 407 R HN 0.064 nan 8.270 nan 0.000 0.440 408 V N 0.259 120.113 119.914 -0.101 0.000 2.343 408 V HA -0.154 3.976 4.120 0.016 0.000 0.247 408 V C 2.345 178.231 176.094 -0.348 0.000 1.051 408 V CA 2.081 64.166 62.300 -0.358 0.000 1.036 408 V CB -0.773 30.775 31.823 -0.458 0.000 0.654 408 V HN 0.661 nan 8.190 nan 0.000 0.451 409 G N -1.633 107.065 108.800 -0.170 0.000 2.422 409 G HA2 -0.331 3.639 3.960 0.016 0.000 0.218 409 G HA3 -0.331 3.639 3.960 0.016 0.000 0.218 409 G C 1.537 176.483 174.900 0.075 0.000 1.146 409 G CA 1.112 46.174 45.100 -0.063 0.000 0.769 409 G HN 0.551 nan 8.290 nan 0.000 0.547 410 Y N 0.598 120.902 120.300 0.007 0.000 2.114 410 Y HA -0.033 4.526 4.550 0.016 0.000 0.284 410 Y C 2.470 178.480 175.900 0.183 0.000 1.143 410 Y CA 1.577 59.745 58.100 0.114 0.000 1.135 410 Y CB -0.369 38.094 38.460 0.005 0.000 0.980 410 Y HN 0.199 nan 8.280 nan 0.000 0.499 411 F N 0.004 120.169 119.950 0.358 0.000 2.134 411 F HA -0.278 4.259 4.527 0.016 0.000 0.299 411 F C 2.648 178.627 175.800 0.299 0.000 1.097 411 F CA 1.303 59.506 58.000 0.338 0.000 1.264 411 F CB -0.508 38.642 39.000 0.251 0.000 1.001 411 F HN 0.137 nan 8.300 nan 0.000 0.479 412 Q N 0.845 120.786 119.800 0.235 0.000 2.045 412 Q HA -0.159 4.191 4.340 0.016 0.000 0.206 412 Q C 2.328 178.508 176.000 0.301 0.000 0.991 412 Q CA 2.274 58.276 55.803 0.332 0.000 0.851 412 Q CB -1.059 27.752 28.738 0.121 0.000 0.911 412 Q HN 0.332 nan 8.270 nan 0.000 0.418 413 G N -1.564 107.355 108.800 0.198 0.000 2.402 413 G HA2 -0.252 3.718 3.960 0.016 0.000 0.216 413 G HA3 -0.252 3.718 3.960 0.016 0.000 0.216 413 G C 0.938 175.878 174.900 0.067 0.000 1.162 413 G CA 0.984 46.142 45.100 0.096 0.000 0.777 413 G HN 0.506 nan 8.290 nan 0.000 0.539 414 H N 0.073 119.211 119.070 0.114 0.000 2.363 414 H HA 0.159 4.725 4.556 0.016 0.000 0.301 414 H C 2.539 178.034 175.328 0.278 0.000 1.074 414 H CA 0.972 57.135 56.048 0.193 0.000 1.354 414 H CB -0.059 29.831 29.762 0.213 0.000 1.397 414 H HN 0.301 nan 8.280 nan 0.000 0.516 415 I N -0.068 120.746 120.570 0.407 0.000 2.394 415 I HA -0.160 4.020 4.170 0.016 0.000 0.251 415 I C 2.557 178.883 176.117 0.349 0.000 1.136 415 I CA 1.075 62.555 61.300 0.299 0.000 1.425 415 I CB -0.332 37.838 38.000 0.283 0.000 1.079 415 I HN 0.359 nan 8.210 nan 0.000 0.425 416 G N 0.555 109.523 108.800 0.280 0.000 2.404 416 G HA2 -0.211 3.759 3.960 0.016 0.000 0.215 416 G HA3 -0.211 3.759 3.960 0.016 0.000 0.215 416 G C 1.879 176.856 174.900 0.129 0.000 1.174 416 G CA 0.742 45.956 45.100 0.190 0.000 0.780 416 G HN 0.468 nan 8.290 nan 0.000 0.537 417 A N 1.154 124.046 122.820 0.119 0.000 1.933 417 A HA 0.262 4.592 4.320 0.016 0.000 0.218 417 A C 2.783 180.494 177.584 0.213 0.000 1.175 417 A CA 2.211 54.321 52.037 0.122 0.000 0.628 417 A CB -0.705 18.344 19.000 0.081 0.000 0.814 417 A HN 0.768 nan 8.150 nan 0.000 0.444 418 A N -0.363 122.597 122.820 0.233 0.000 1.930 418 A HA -0.121 4.209 4.320 0.016 0.000 0.217 418 A C 2.170 179.830 177.584 0.126 0.000 1.175 418 A CA 1.995 54.179 52.037 0.245 0.000 0.627 418 A CB -0.390 18.831 19.000 0.369 0.000 0.815 418 A HN 0.448 nan 8.150 nan 0.000 0.443 419 R N 0.005 120.535 120.500 0.050 0.000 2.092 419 R HA 0.012 4.362 4.340 0.016 0.000 0.231 419 R C 2.199 178.402 176.300 -0.162 0.000 1.119 419 R CA 1.559 57.467 56.100 -0.319 0.000 0.970 419 R CB -0.469 29.604 30.300 -0.379 0.000 0.864 419 R HN 0.524 nan 8.270 nan 0.000 0.440 420 R N -0.465 120.036 120.500 0.002 0.000 2.096 420 R HA -0.031 4.319 4.340 0.016 0.000 0.235 420 R C 2.122 178.551 176.300 0.215 0.000 1.127 420 R CA 1.322 57.467 56.100 0.076 0.000 0.968 420 R CB -0.354 29.968 30.300 0.036 0.000 0.861 420 R HN 0.296 nan 8.270 nan 0.000 0.440 421 A N 1.104 124.061 122.820 0.228 0.000 1.898 421 A HA -0.130 4.200 4.320 0.016 0.000 0.216 421 A C 2.128 179.699 177.584 -0.021 0.000 1.181 421 A CA 0.913 52.972 52.037 0.038 0.000 0.620 421 A CB -0.459 18.507 19.000 -0.056 0.000 0.819 421 A HN 0.253 nan 8.150 nan 0.000 0.442 422 L N -0.764 120.430 121.223 -0.048 0.000 2.046 422 L HA -0.168 4.182 4.340 0.016 0.000 0.208 422 L C 2.931 179.747 176.870 -0.090 0.000 1.077 422 L CA 1.204 55.987 54.840 -0.095 0.000 0.747 422 L CB -0.325 41.607 42.059 -0.213 0.000 0.896 422 L HN 0.428 nan 8.230 nan 0.000 0.432 423 A N -1.078 121.687 122.820 -0.092 0.000 2.015 423 A HA -0.201 4.129 4.320 0.016 0.000 0.219 423 A C 1.499 179.070 177.584 -0.023 0.000 1.163 423 A CA 1.672 53.668 52.037 -0.068 0.000 0.646 423 A CB -0.359 18.601 19.000 -0.068 0.000 0.806 423 A HN 0.407 nan 8.150 nan 0.000 0.448 424 D N -1.284 119.121 120.400 0.010 0.000 2.336 424 D HA 0.327 4.977 4.640 0.016 0.000 0.228 424 D C 1.222 177.511 176.300 -0.019 0.000 1.120 424 D CA 1.004 55.016 54.000 0.019 0.000 0.839 424 D CB 0.120 40.970 40.800 0.083 0.000 0.932 424 D HN 0.556 nan 8.370 nan 0.000 0.509 425 G N -0.313 108.469 108.800 -0.030 0.000 2.179 425 G HA2 -0.260 3.710 3.960 0.016 0.000 0.220 425 G HA3 -0.260 3.710 3.960 0.016 0.000 0.220 425 G C 0.371 175.249 174.900 -0.037 0.000 0.990 425 G CA -0.064 45.017 45.100 -0.032 0.000 0.646 425 G HN 0.259 nan 8.290 nan 0.000 0.517 426 V N 1.465 121.350 119.914 -0.048 0.000 2.555 426 V HA 0.380 4.510 4.120 0.016 0.000 0.286 426 V C 0.680 176.763 176.094 -0.018 0.000 1.044 426 V CA 0.227 62.501 62.300 -0.043 0.000 1.026 426 V CB 1.648 33.434 31.823 -0.062 0.000 0.981 426 V HN 0.307 nan 8.190 nan 0.000 0.480 427 D N 4.347 124.742 120.400 -0.009 0.000 2.688 427 D HA 0.139 4.789 4.640 0.016 0.000 0.228 427 D C -0.318 175.973 176.300 -0.014 0.000 1.116 427 D CA -0.297 53.700 54.000 -0.005 0.000 1.023 427 D CB -0.043 40.758 40.800 0.002 0.000 1.100 427 D HN 0.356 nan 8.370 nan 0.000 0.487 428 L N 2.974 124.212 121.223 0.025 0.000 2.313 428 L HA 0.302 4.651 4.340 0.016 0.000 0.282 428 L C 1.066 177.972 176.870 0.060 0.000 1.092 428 L CA 0.126 55.007 54.840 0.068 0.000 0.831 428 L CB 0.791 42.977 42.059 0.212 0.000 1.159 428 L HN 0.100 nan 8.230 nan 0.000 0.442 429 R N 3.619 123.911 120.500 -0.347 0.000 2.254 429 R HA 0.470 4.820 4.340 0.016 0.000 0.193 429 R C 0.413 176.088 176.300 -1.043 0.000 0.929 429 R CA 0.491 56.209 56.100 -0.636 0.000 1.038 429 R CB 0.481 30.130 30.300 -1.085 0.000 1.009 429 R HN 0.766 nan 8.270 nan 0.000 0.512 430 G N -0.464 107.742 108.800 -0.991 0.000 2.576 430 G HA2 0.400 4.370 3.960 0.016 0.000 0.290 430 G HA3 0.400 4.370 3.960 0.016 0.000 0.290 430 G C -2.235 172.477 174.900 -0.314 0.000 1.442 430 G CA -0.526 43.917 45.100 -1.095 0.000 0.792 430 G HN 0.042 nan 8.290 nan 0.000 0.491 431 Y N 0.346 120.409 120.300 -0.396 0.000 2.361 431 Y HA 0.670 5.229 4.550 0.016 0.000 0.328 431 Y C -1.849 174.132 175.900 0.136 0.000 1.044 431 Y CA -1.175 56.987 58.100 0.103 0.000 1.085 431 Y CB 1.681 40.305 38.460 0.273 0.000 1.194 431 Y HN 0.512 nan 8.280 nan 0.000 0.438 432 Y N 4.741 124.920 120.300 -0.202 0.000 2.345 432 Y HA 0.650 5.210 4.550 0.016 0.000 0.331 432 Y C 0.324 176.073 175.900 -0.251 0.000 0.959 432 Y CA -1.119 56.933 58.100 -0.079 0.000 1.204 432 Y CB 1.479 39.948 38.460 0.015 0.000 1.135 432 Y HN 0.818 nan 8.280 nan 0.000 0.477 433 A N 4.667 127.483 122.820 -0.007 0.000 2.537 433 A HA -0.061 4.269 4.320 0.016 0.000 0.260 433 A C -0.231 177.501 177.584 0.245 0.000 1.082 433 A CA -0.313 51.768 52.037 0.074 0.000 0.765 433 A CB -0.064 18.794 19.000 -0.236 0.000 1.019 433 A HN 0.850 nan 8.150 nan 0.000 0.507 434 W N 3.994 125.429 121.300 0.225 0.000 2.356 434 W HA 0.363 5.033 4.660 0.018 0.000 0.311 434 W C 0.052 176.789 176.519 0.362 0.000 1.328 434 W CA 0.311 57.806 57.345 0.249 0.000 1.251 434 W CB 1.227 30.826 29.460 0.232 0.000 1.280 434 W HN 0.684 nan 8.180 nan 0.000 0.524 435 S N 4.044 119.605 115.700 -0.231 0.000 2.689 435 S HA 0.272 4.751 4.470 0.016 0.000 0.306 435 S C 0.636 175.094 174.600 -0.237 0.000 1.104 435 S CA -0.787 56.958 58.200 -0.758 0.000 0.973 435 S CB 1.559 63.996 63.200 -1.272 0.000 1.121 435 S HN 0.526 nan 8.310 nan 0.000 0.523 436 L N 2.571 123.679 121.223 -0.192 0.000 1.990 436 L HA 0.182 4.532 4.340 0.016 0.000 0.213 436 L C 0.017 176.856 176.870 -0.052 0.000 1.072 436 L CA 2.006 56.819 54.840 -0.045 0.000 0.755 436 L CB -0.478 41.600 42.059 0.031 0.000 0.889 436 L HN 0.658 nan 8.230 nan 0.000 0.432 437 L N -0.833 120.325 121.223 -0.109 0.000 2.333 437 L HA 0.397 4.747 4.340 0.016 0.000 0.269 437 L C -0.478 176.366 176.870 -0.043 0.000 1.010 437 L CA -1.209 53.589 54.840 -0.070 0.000 0.818 437 L CB 1.048 43.068 42.059 -0.065 0.000 1.306 437 L HN -0.156 nan 8.230 nan 0.000 0.430 438 D N 1.579 121.976 120.400 -0.005 0.000 2.414 438 D HA 0.223 4.873 4.640 0.016 0.000 0.242 438 D C -0.469 176.002 176.300 0.284 0.000 1.129 438 D CA 0.446 54.513 54.000 0.111 0.000 0.885 438 D CB 0.897 41.722 40.800 0.043 0.000 1.198 438 D HN 0.701 nan 8.370 nan 0.000 0.437 439 N N -0.614 118.278 118.700 0.321 0.000 3.439 439 N HA 0.244 4.994 4.740 0.016 0.000 0.313 439 N C -1.304 174.270 175.510 0.108 0.000 1.598 439 N CA -0.870 52.372 53.050 0.320 0.000 0.830 439 N CB 0.184 38.725 38.487 0.090 0.000 1.849 439 N HN 0.186 nan 8.380 nan 0.000 0.598 440 F N 1.114 120.903 119.950 -0.269 0.000 2.490 440 F HA 0.273 4.810 4.527 0.016 0.000 0.357 440 F C 0.630 176.003 175.800 -0.711 0.000 1.166 440 F CA -0.419 57.132 58.000 -0.747 0.000 1.116 440 F CB 0.226 38.786 39.000 -0.734 0.000 1.171 440 F HN 0.598 nan 8.300 nan 0.000 0.576 441 E N 7.126 126.790 120.200 -0.893 0.000 2.346 441 E HA 0.134 4.494 4.350 0.016 0.000 0.317 441 E C -0.006 176.164 176.600 -0.717 0.000 1.404 441 E CA -0.070 55.952 56.400 -0.629 0.000 1.534 441 E CB -0.628 28.972 29.700 -0.166 0.000 1.309 441 E HN 0.686 nan 8.360 nan 0.000 0.499 442 W N 1.122 121.869 121.300 -0.921 0.000 2.164 442 W HA -0.478 4.193 4.660 0.018 0.000 0.291 442 W C 1.883 178.127 176.519 -0.459 0.000 1.276 442 W CA 1.300 58.190 57.345 -0.758 0.000 1.209 442 W CB -1.680 27.432 29.460 -0.580 0.000 0.887 442 W HN 0.358 nan 8.180 nan 0.000 0.530 443 A N -0.129 122.913 122.820 0.370 0.000 2.067 443 A HA -0.134 4.196 4.320 0.016 0.000 0.219 443 A C 1.626 179.288 177.584 0.131 0.000 1.158 443 A CA 1.910 54.172 52.037 0.375 0.000 0.661 443 A CB -0.556 18.791 19.000 0.579 0.000 0.801 443 A HN 0.484 nan 8.150 nan 0.000 0.452 444 E N -0.620 119.590 120.200 0.018 0.000 2.481 444 E HA 0.207 4.567 4.350 0.016 0.000 0.195 444 E C 1.512 177.998 176.600 -0.191 0.000 1.047 444 E CA 0.611 56.982 56.400 -0.049 0.000 0.867 444 E CB -0.433 29.248 29.700 -0.033 0.000 0.858 444 E HN 0.633 nan 8.360 nan 0.000 0.513 445 G N 1.451 109.985 108.800 -0.443 0.000 2.574 445 G HA2 -0.353 3.617 3.960 0.016 0.000 0.286 445 G HA3 -0.353 3.617 3.960 0.016 0.000 0.286 445 G C 0.260 174.735 174.900 -0.708 0.000 1.212 445 G CA 0.436 45.164 45.100 -0.619 0.000 0.979 445 G HN 0.322 nan 8.290 nan 0.000 0.557 446 Y N 1.776 121.967 120.300 -0.181 0.000 2.493 446 Y HA 0.379 4.939 4.550 0.017 0.000 0.275 446 Y C 2.671 178.505 175.900 -0.111 0.000 1.183 446 Y CA 0.898 58.862 58.100 -0.226 0.000 1.258 446 Y CB 0.353 38.575 38.460 -0.396 0.000 1.108 446 Y HN 0.587 nan 8.280 nan 0.000 0.521 447 S N -1.147 114.545 115.700 -0.015 0.000 2.561 447 S HA 0.066 4.546 4.470 0.016 0.000 0.225 447 S C 0.470 175.049 174.600 -0.035 0.000 0.977 447 S CA 0.139 58.338 58.200 -0.002 0.000 0.926 447 S CB 0.018 63.209 63.200 -0.015 0.000 0.769 447 S HN -0.054 nan 8.310 nan 0.000 0.533 448 K N 1.830 122.196 120.400 -0.057 0.000 2.376 448 K HA 0.449 4.778 4.320 0.016 0.000 0.257 448 K C -0.958 175.620 176.600 -0.037 0.000 0.939 448 K CA -0.209 56.014 56.287 -0.105 0.000 0.809 448 K CB 1.841 34.269 32.500 -0.120 0.000 1.121 448 K HN 0.238 nan 8.250 nan 0.000 0.425 449 R N 2.457 122.894 120.500 -0.105 0.000 2.310 449 R HA 0.369 4.719 4.340 0.016 0.000 0.324 449 R C 0.131 176.361 176.300 -0.118 0.000 0.955 449 R CA -0.276 55.819 56.100 -0.009 0.000 0.830 449 R CB 0.604 30.921 30.300 0.029 0.000 1.154 449 R HN 0.506 nan 8.270 nan 0.000 0.458 450 F N 0.236 120.208 119.950 0.036 0.000 2.682 450 F HA 0.243 4.780 4.527 0.017 0.000 0.308 450 F C 1.567 177.405 175.800 0.063 0.000 1.093 450 F CA -0.336 57.707 58.000 0.071 0.000 1.244 450 F CB 0.994 40.132 39.000 0.230 0.000 1.052 450 F HN 0.609 nan 8.300 nan 0.000 0.573 451 G N 0.913 109.823 108.800 0.183 0.000 2.539 451 G HA2 0.327 4.296 3.960 0.016 0.000 0.258 451 G HA3 0.327 4.296 3.960 0.016 0.000 0.258 451 G C 0.971 175.971 174.900 0.168 0.000 1.202 451 G CA -0.408 44.761 45.100 0.115 0.000 0.851 451 G HN 0.384 nan 8.290 nan 0.000 0.556 452 I N -1.650 119.013 120.570 0.155 0.000 3.728 452 I HA 0.429 4.609 4.170 0.016 0.000 0.307 452 I C 0.120 176.325 176.117 0.146 0.000 1.276 452 I CA 0.169 61.581 61.300 0.187 0.000 1.285 452 I CB 0.029 38.123 38.000 0.156 0.000 1.038 452 I HN 0.094 nan 8.210 nan 0.000 0.445 453 I N 1.107 121.741 120.570 0.107 0.000 2.418 453 I HA 0.275 4.455 4.170 0.016 0.000 0.287 453 I C -0.961 175.209 176.117 0.089 0.000 1.008 453 I CA -0.917 60.438 61.300 0.091 0.000 1.104 453 I CB 1.714 39.740 38.000 0.043 0.000 1.264 453 I HN 0.006 nan 8.210 nan 0.000 0.438 454 Y N 7.152 127.446 120.300 -0.010 0.000 2.359 454 Y HA 0.377 4.936 4.550 0.017 0.000 0.330 454 Y C -0.525 175.303 175.900 -0.119 0.000 1.143 454 Y CA 0.054 58.130 58.100 -0.039 0.000 1.318 454 Y CB 0.917 39.365 38.460 -0.021 0.000 1.234 454 Y HN 0.239 nan 8.280 nan 0.000 0.522 455 V N 6.716 126.242 119.914 -0.645 0.000 2.444 455 V HA 0.140 4.270 4.120 0.016 0.000 0.294 455 V C -0.670 174.868 176.094 -0.926 0.000 1.022 455 V CA -1.118 60.769 62.300 -0.689 0.000 0.850 455 V CB 1.545 32.836 31.823 -0.886 0.000 0.992 455 V HN 0.736 nan 8.190 nan 0.000 0.426 456 D N 3.997 124.141 120.400 -0.426 0.000 2.365 456 D HA 0.199 4.849 4.640 0.016 0.000 0.237 456 D C 0.603 176.710 176.300 -0.322 0.000 1.190 456 D CA -0.169 53.702 54.000 -0.214 0.000 0.867 456 D CB 0.845 41.660 40.800 0.025 0.000 1.050 456 D HN 0.438 nan 8.370 nan 0.000 0.491 457 F N 1.973 121.836 119.950 -0.145 0.000 2.722 457 F HA -0.005 4.531 4.527 0.016 0.000 0.298 457 F C 2.106 177.827 175.800 -0.131 0.000 1.175 457 F CA 0.375 58.260 58.000 -0.191 0.000 1.462 457 F CB 0.252 39.032 39.000 -0.366 0.000 1.111 457 F HN 0.417 nan 8.300 nan 0.000 0.592 458 E N -0.656 119.571 120.200 0.045 0.000 2.140 458 E HA -0.077 4.283 4.350 0.016 0.000 0.191 458 E C 2.095 178.703 176.600 0.013 0.000 0.973 458 E CA 1.599 58.018 56.400 0.032 0.000 0.829 458 E CB -0.109 29.612 29.700 0.034 0.000 0.781 458 E HN 0.386 nan 8.360 nan 0.000 0.466 459 T N -2.549 112.002 114.554 -0.005 0.000 3.001 459 T HA 0.038 4.398 4.350 0.016 0.000 0.251 459 T C 0.836 175.519 174.700 -0.028 0.000 1.040 459 T CA -0.166 61.928 62.100 -0.010 0.000 0.985 459 T CB 0.578 69.442 68.868 -0.006 0.000 1.011 459 T HN -0.152 nan 8.240 nan 0.000 0.509 460 Q N 0.303 120.063 119.800 -0.066 0.000 2.465 460 Q HA -0.176 4.174 4.340 0.016 0.000 0.248 460 Q C -0.009 175.937 176.000 -0.090 0.000 0.819 460 Q CA 0.727 56.474 55.803 -0.093 0.000 1.219 460 Q CB -2.016 26.705 28.738 -0.030 0.000 1.472 460 Q HN 0.889 nan 8.270 nan 0.000 0.630 461 Q N 0.766 120.522 119.800 -0.073 0.000 2.313 461 Q HA 0.309 4.659 4.340 0.016 0.000 0.266 461 Q C -0.496 175.479 176.000 -0.043 0.000 0.989 461 Q CA 0.083 55.862 55.803 -0.040 0.000 0.890 461 Q CB 0.570 29.302 28.738 -0.009 0.000 1.200 461 Q HN 0.090 nan 8.270 nan 0.000 0.396 462 R N 1.820 122.303 120.500 -0.028 0.000 2.474 462 R HA 0.495 4.845 4.340 0.016 0.000 0.295 462 R C -1.028 175.290 176.300 0.031 0.000 0.980 462 R CA -0.217 55.877 56.100 -0.011 0.000 0.934 462 R CB 2.107 32.392 30.300 -0.026 0.000 1.101 462 R HN 0.477 nan 8.270 nan 0.000 0.469 463 T N 3.058 117.659 114.554 0.078 0.000 2.937 463 T HA 0.318 4.678 4.350 0.016 0.000 0.297 463 T C -0.356 174.392 174.700 0.081 0.000 0.991 463 T CA -0.766 61.374 62.100 0.066 0.000 0.990 463 T CB 0.802 69.698 68.868 0.048 0.000 0.991 463 T HN 0.250 nan 8.240 nan 0.000 0.440 464 L N 3.675 124.931 121.223 0.055 0.000 2.513 464 L HA 0.239 4.588 4.340 0.016 0.000 0.272 464 L C 0.961 177.878 176.870 0.079 0.000 1.187 464 L CA 0.036 54.919 54.840 0.071 0.000 0.895 464 L CB 0.192 42.285 42.059 0.057 0.000 1.147 464 L HN 0.464 nan 8.230 nan 0.000 0.483 465 K N 1.948 122.414 120.400 0.110 0.000 2.127 465 K HA 0.090 4.420 4.320 0.016 0.000 0.240 465 K C 0.767 177.434 176.600 0.111 0.000 1.024 465 K CA -0.629 55.721 56.287 0.106 0.000 0.918 465 K CB 0.697 33.284 32.500 0.145 0.000 1.108 465 K HN 0.510 nan 8.250 nan 0.000 0.485 466 Q N 0.960 120.817 119.800 0.096 0.000 2.135 466 Q HA -0.204 4.146 4.340 0.016 0.000 0.204 466 Q C 1.814 177.924 176.000 0.183 0.000 0.981 466 Q CA 2.350 58.219 55.803 0.110 0.000 0.856 466 Q CB -0.011 28.767 28.738 0.067 0.000 0.902 466 Q HN 0.747 nan 8.270 nan 0.000 0.425 467 S N -0.131 115.685 115.700 0.192 0.000 2.382 467 S HA -0.129 4.350 4.470 0.016 0.000 0.228 467 S C 2.049 176.862 174.600 0.354 0.000 1.027 467 S CA 1.003 59.376 58.200 0.287 0.000 0.991 467 S CB -0.463 62.932 63.200 0.324 0.000 0.823 467 S HN 0.484 nan 8.310 nan 0.000 0.469 468 A N 1.706 124.679 122.820 0.255 0.000 1.930 468 A HA -0.072 4.258 4.320 0.016 0.000 0.217 468 A C 2.359 180.075 177.584 0.219 0.000 1.175 468 A CA 1.351 53.529 52.037 0.234 0.000 0.627 468 A CB -0.734 18.363 19.000 0.162 0.000 0.815 468 A HN 0.662 nan 8.150 nan 0.000 0.443 469 Q N -1.955 117.959 119.800 0.189 0.000 2.084 469 Q HA -0.231 4.119 4.340 0.016 0.000 0.202 469 Q C 1.949 178.046 176.000 0.163 0.000 0.978 469 Q CA 1.668 57.552 55.803 0.135 0.000 0.844 469 Q CB -0.304 28.504 28.738 0.116 0.000 0.898 469 Q HN 0.887 nan 8.270 nan 0.000 0.426 470 W N 0.451 121.786 121.300 0.058 0.000 2.355 470 W HA -0.279 4.390 4.660 0.016 0.000 0.309 470 W C 2.049 178.595 176.519 0.044 0.000 1.206 470 W CA 1.465 58.843 57.345 0.054 0.000 1.284 470 W CB -0.429 29.089 29.460 0.098 0.000 1.145 470 W HN 0.152 nan 8.180 nan 0.000 0.502 471 Y N 1.689 122.047 120.300 0.097 0.000 2.224 471 Y HA -0.240 4.320 4.550 0.016 0.000 0.289 471 Y C 2.760 178.453 175.900 -0.345 0.000 1.146 471 Y CA 2.475 60.451 58.100 -0.207 0.000 1.182 471 Y CB -1.034 37.411 38.460 -0.025 0.000 0.983 471 Y HN 0.078 nan 8.280 nan 0.000 0.524 472 R N 0.212 120.594 120.500 -0.196 0.000 2.091 472 R HA -0.172 4.178 4.340 0.016 0.000 0.238 472 R C 1.744 177.816 176.300 -0.381 0.000 1.136 472 R CA 2.127 58.054 56.100 -0.288 0.000 0.959 472 R CB -0.366 29.858 30.300 -0.128 0.000 0.856 472 R HN 0.274 nan 8.270 nan 0.000 0.437 473 D N -0.086 120.100 120.400 -0.357 0.000 2.144 473 D HA -0.121 4.529 4.640 0.016 0.000 0.199 473 D C 1.980 177.962 176.300 -0.531 0.000 0.984 473 D CA 1.263 55.039 54.000 -0.374 0.000 0.834 473 D CB -0.133 40.477 40.800 -0.318 0.000 0.955 473 D HN 0.139 nan 8.370 nan 0.000 0.465 474 V N 1.454 120.902 119.914 -0.776 0.000 2.343 474 V HA -0.220 3.910 4.120 0.016 0.000 0.247 474 V C 2.545 178.007 176.094 -1.053 0.000 1.051 474 V CA 1.132 62.867 62.300 -0.942 0.000 1.036 474 V CB -0.340 30.769 31.823 -1.189 0.000 0.654 474 V HN 0.189 nan 8.190 nan 0.000 0.451 475 I N 0.337 120.233 120.570 -1.123 0.000 2.202 475 I HA -0.215 3.965 4.170 0.016 0.000 0.242 475 I C 2.703 178.504 176.117 -0.526 0.000 1.091 475 I CA 1.440 62.112 61.300 -1.046 0.000 1.368 475 I CB -0.646 36.869 38.000 -0.810 0.000 1.058 475 I HN 0.292 nan 8.210 nan 0.000 0.410 476 A N 0.905 123.484 122.820 -0.402 0.000 1.883 476 A HA -0.278 4.052 4.320 0.016 0.000 0.217 476 A C 2.029 179.498 177.584 -0.193 0.000 1.186 476 A CA 2.463 54.357 52.037 -0.237 0.000 0.624 476 A CB -0.840 18.039 19.000 -0.202 0.000 0.822 476 A HN 0.474 nan 8.150 nan 0.000 0.444 477 N N -0.740 117.814 118.700 -0.244 0.000 2.467 477 N HA -0.109 4.640 4.740 0.016 0.000 0.184 477 N C 0.463 175.902 175.510 -0.119 0.000 1.106 477 N CA 0.861 53.811 53.050 -0.167 0.000 0.892 477 N CB -0.313 38.062 38.487 -0.187 0.000 0.969 477 N HN 0.416 nan 8.380 nan 0.000 0.454 478 N N -1.019 117.572 118.700 -0.182 0.000 2.721 478 N HA -0.158 4.592 4.740 0.016 0.000 0.249 478 N C -0.630 174.968 175.510 0.147 0.000 1.072 478 N CA 1.256 54.322 53.050 0.027 0.000 0.710 478 N CB -1.263 37.339 38.487 0.192 0.000 0.993 478 N HN 0.533 nan 8.380 nan 0.000 0.547 479 G N -1.986 106.761 108.800 -0.089 0.000 2.316 479 G HA2 0.381 4.351 3.960 0.016 0.000 0.296 479 G HA3 0.381 4.351 3.960 0.016 0.000 0.296 479 G C -0.989 173.855 174.900 -0.094 0.000 1.399 479 G CA -0.608 44.558 45.100 0.110 0.000 0.833 479 G HN 0.240 nan 8.290 nan 0.000 0.565 480 L N 0.678 121.921 121.223 0.034 0.000 2.453 480 L HA 0.351 4.701 4.340 0.016 0.000 0.261 480 L C 1.315 178.180 176.870 -0.009 0.000 1.179 480 L CA -0.643 54.190 54.840 -0.012 0.000 0.813 480 L CB 0.542 42.685 42.059 0.139 0.000 1.110 480 L HN 0.671 nan 8.230 nan 0.000 0.466 481 E N 0.000 120.200 120.200 -0.001 0.000 2.725 481 E HA 0.000 4.360 4.350 0.016 0.000 0.291 481 E CA 0.000 56.409 56.400 0.014 0.000 0.976 481 E CB 0.000 29.740 29.700 0.067 0.000 0.812 481 E HN 0.000 nan 8.360 nan 0.000 0.440