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 1ir2_1_Z DATA FIRST_RESID 10 DATA SEQUENCE GAGFKAGVKD YRLTYYTPDY VVRDTDILAA FRMTPQPGVP PEECGAAVAA DATA SEQUENCE ESSTGTWTTV WTDGLTSLDR YKGRCYDIEP VPGEDNQYIA YVAYXIDLFE DATA SEQUENCE EGSVTNMFTS IVGNVFGFKA LRALRLEDLR IPPAYVKTFV GXPHGIQVER DATA SEQUENCE DKLNKYGRGL LGCTIKPKLG LSAKNYGRAV YECLRGGLDF TXDDENVNSQ DATA SEQUENCE PFMRWRDRFL FVAEAIYKAQ AETGEVKGHY LNATAGTCEE MMKRAVXAKE DATA SEQUENCE LGVPIIMHDY LTGGFTANTS LAIYCRDNGL LLHIHRAMHA VIDRQRNHGI DATA SEQUENCE HFRVLAKALR MSGGDHLHSG TVVGKLEGER EVTLGFVDLM RDDYVEKDRS DATA SEQUENCE RGIYFTQDWX SMPGVMPVAS GGIHVWHMPA LVEIFGDDAC LQFGGGTLGH DATA SEQUENCE PWGNAPGAAA NRVALEACTQ ARNEGRDLAR EGGDVIRSAC KWSPELAAAC DATA SEQUENCE EVWKEIKFEF DTIDKL 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.911 174.900 0.018 0.000 0.946 10 G CA 0.000 45.106 45.100 0.011 0.000 0.502 11 A N -0.072 122.761 122.820 0.021 0.000 2.625 11 A HA 0.468 4.788 4.320 -0.000 0.000 0.289 11 A C 1.190 178.807 177.584 0.054 0.000 1.411 11 A CA 1.461 53.517 52.037 0.032 0.000 1.035 11 A CB -0.946 18.071 19.000 0.030 0.000 0.992 11 A HN 1.918 nan 8.150 nan 0.000 0.580 12 G N 0.343 109.179 108.800 0.059 0.000 2.820 12 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 12 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 12 G C -0.607 174.388 174.900 0.158 0.000 1.323 12 G CA -0.804 44.354 45.100 0.096 0.000 1.055 12 G HN 0.612 nan 8.290 nan 0.000 0.520 13 F N 1.101 121.072 119.950 0.035 0.000 2.424 13 F HA 0.602 5.129 4.527 -0.000 0.000 0.356 13 F C 0.055 175.871 175.800 0.027 0.000 1.110 13 F CA -1.193 56.839 58.000 0.053 0.000 1.161 13 F CB 1.312 40.373 39.000 0.102 0.000 1.115 13 F HN 0.092 nan 8.300 nan 0.000 0.507 14 K N 6.142 126.195 120.400 -0.578 0.000 2.507 14 K HA 0.564 4.884 4.320 -0.000 0.000 0.253 14 K C -0.899 175.214 176.600 -0.812 0.000 0.969 14 K CA -0.468 55.455 56.287 -0.608 0.000 0.908 14 K CB 1.236 33.584 32.500 -0.254 0.000 1.127 14 K HN 0.802 nan 8.250 nan 0.000 0.437 15 A N 2.104 124.344 122.820 -0.968 0.000 2.425 15 A HA 0.626 4.946 4.320 -0.000 0.000 0.242 15 A C 0.512 177.942 177.584 -0.256 0.000 1.077 15 A CA 0.914 52.623 52.037 -0.547 0.000 0.781 15 A CB -0.035 18.785 19.000 -0.301 0.000 1.020 15 A HN 0.956 nan 8.150 nan 0.000 0.494 16 G N -1.032 107.670 108.800 -0.163 0.000 2.392 16 G HA2 0.350 4.310 3.960 -0.000 0.000 0.677 16 G HA3 0.350 4.310 3.960 -0.000 0.000 0.677 16 G C -0.972 173.846 174.900 -0.137 0.000 1.334 16 G CA -0.434 44.591 45.100 -0.125 0.000 0.961 16 G HN 1.426 nan 8.290 nan 0.000 0.616 17 V N 1.280 121.138 119.914 -0.093 0.000 2.567 17 V HA 0.740 4.860 4.120 -0.000 0.000 0.289 17 V C 0.569 176.619 176.094 -0.074 0.000 1.049 17 V CA 0.455 62.702 62.300 -0.088 0.000 0.969 17 V CB 1.300 33.132 31.823 0.015 0.000 0.995 17 V HN 1.106 nan 8.190 nan 0.000 0.471 18 K N 1.430 121.768 120.400 -0.102 0.000 2.512 18 K HA 0.563 4.883 4.320 -0.000 0.000 0.263 18 K C -1.539 174.997 176.600 -0.107 0.000 0.966 18 K CA -1.058 55.183 56.287 -0.076 0.000 0.851 18 K CB 1.774 34.240 32.500 -0.056 0.000 1.395 18 K HN 0.354 nan 8.250 nan 0.000 0.440 19 D N 1.422 121.791 120.400 -0.052 0.000 2.488 19 D HA -0.026 4.614 4.640 -0.000 0.000 0.238 19 D C 0.569 176.888 176.300 0.031 0.000 1.138 19 D CA 0.357 54.344 54.000 -0.022 0.000 0.873 19 D CB 0.194 41.009 40.800 0.026 0.000 1.183 19 D HN 0.455 nan 8.370 nan 0.000 0.458 20 Y N 1.503 121.859 120.300 0.093 0.000 2.207 20 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 20 Y C 2.420 178.437 175.900 0.195 0.000 1.156 20 Y CA 1.331 59.532 58.100 0.168 0.000 1.182 20 Y CB -0.275 38.233 38.460 0.079 0.000 0.979 20 Y HN 0.474 nan 8.280 nan 0.000 0.521 21 R N 0.457 121.118 120.500 0.268 0.000 2.159 21 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 21 R C 1.695 178.104 176.300 0.183 0.000 1.131 21 R CA 1.774 58.002 56.100 0.213 0.000 0.982 21 R CB -1.163 29.194 30.300 0.094 0.000 0.868 21 R HN 0.354 nan 8.270 nan 0.000 0.453 22 L N 0.747 122.042 121.223 0.120 0.000 2.265 22 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 22 L C 1.415 178.287 176.870 0.003 0.000 1.117 22 L CA 1.429 56.304 54.840 0.059 0.000 0.782 22 L CB -0.171 41.906 42.059 0.030 0.000 0.914 22 L HN 0.352 nan 8.230 nan 0.000 0.441 23 T N -3.365 111.173 114.554 -0.026 0.000 3.028 23 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 23 T C 0.993 175.425 174.700 -0.446 0.000 0.979 23 T CA 0.128 62.060 62.100 -0.281 0.000 1.004 23 T CB 0.115 68.692 68.868 -0.485 0.000 1.120 23 T HN 0.090 nan 8.240 nan 0.000 0.482 24 Y N 0.022 120.366 120.300 0.073 0.000 2.458 24 Y HA 0.411 4.961 4.550 0.000 0.000 0.256 24 Y C 0.060 176.008 175.900 0.079 0.000 1.159 24 Y CA -1.119 57.005 58.100 0.040 0.000 1.261 24 Y CB 0.285 38.760 38.460 0.025 0.000 1.119 24 Y HN 0.195 nan 8.280 nan 0.000 0.524 25 Y N 2.080 122.422 120.300 0.069 0.000 2.417 25 Y HA 0.422 4.972 4.550 0.000 0.000 0.336 25 Y C -0.108 175.811 175.900 0.031 0.000 0.961 25 Y CA -1.595 56.531 58.100 0.044 0.000 1.215 25 Y CB 0.642 39.123 38.460 0.035 0.000 1.120 25 Y HN 0.030 nan 8.280 nan 0.000 0.499 26 T N 5.585 119.940 114.554 -0.332 0.000 3.317 26 T HA 0.270 4.620 4.350 -0.000 0.000 0.361 26 T C -2.283 172.266 174.700 -0.251 0.000 1.499 26 T CA -1.847 60.092 62.100 -0.268 0.000 1.529 26 T CB 1.130 69.931 68.868 -0.112 0.000 0.997 26 T HN 0.475 nan 8.240 nan 0.000 0.624 27 P HA 0.011 nan 4.420 nan 0.000 0.228 27 P C 0.138 177.411 177.300 -0.045 0.000 1.151 27 P CA 0.767 63.709 63.100 -0.263 0.000 0.770 27 P CB 0.257 31.751 31.700 -0.343 0.000 0.786 28 D N -1.988 118.393 120.400 -0.031 0.000 2.395 28 D HA 0.014 4.654 4.640 -0.000 0.000 0.213 28 D C 0.358 176.681 176.300 0.038 0.000 1.110 28 D CA -0.376 53.627 54.000 0.005 0.000 0.835 28 D CB -0.288 40.505 40.800 -0.012 0.000 0.965 28 D HN 0.197 nan 8.370 nan 0.000 0.505 29 Y N 1.953 122.221 120.300 -0.053 0.000 2.425 29 Y HA 0.137 4.687 4.550 -0.000 0.000 0.331 29 Y C -0.187 175.648 175.900 -0.108 0.000 1.157 29 Y CA -0.243 57.812 58.100 -0.075 0.000 1.372 29 Y CB 0.698 39.117 38.460 -0.069 0.000 1.253 29 Y HN -0.334 nan 8.280 nan 0.000 0.536 30 V N 8.564 127.990 119.914 -0.814 0.000 2.318 30 V HA 0.199 4.319 4.120 -0.000 0.000 0.271 30 V C -0.255 175.165 176.094 -1.123 0.000 1.030 30 V CA -0.853 61.029 62.300 -0.698 0.000 0.844 30 V CB 0.480 32.059 31.823 -0.407 0.000 1.015 30 V HN 0.753 nan 8.190 nan 0.000 0.460 31 V N 4.063 123.458 119.914 -0.865 0.000 2.901 31 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 31 V C 0.458 176.329 176.094 -0.371 0.000 1.084 31 V CA -0.365 61.567 62.300 -0.613 0.000 1.184 31 V CB -0.027 31.522 31.823 -0.456 0.000 0.941 31 V HN 0.846 nan 8.190 nan 0.000 0.493 32 R N 2.681 123.060 120.500 -0.201 0.000 2.536 32 R HA 0.374 4.714 4.340 -0.000 0.000 0.279 32 R C 0.313 176.567 176.300 -0.078 0.000 1.001 32 R CA -0.607 55.424 56.100 -0.115 0.000 1.027 32 R CB 0.766 31.042 30.300 -0.040 0.000 1.096 32 R HN 0.752 nan 8.270 nan 0.000 0.502 33 D N 0.640 121.005 120.400 -0.059 0.000 2.378 33 D HA -0.094 4.546 4.640 -0.000 0.000 0.222 33 D C 1.281 177.566 176.300 -0.025 0.000 0.980 33 D CA 1.393 55.368 54.000 -0.041 0.000 0.907 33 D CB 0.148 40.933 40.800 -0.025 0.000 0.899 33 D HN 0.638 nan 8.370 nan 0.000 0.527 34 T N -2.669 111.880 114.554 -0.009 0.000 3.040 34 T HA 0.035 4.385 4.350 -0.000 0.000 0.250 34 T C 0.506 175.215 174.700 0.014 0.000 1.058 34 T CA -0.516 61.592 62.100 0.014 0.000 0.988 34 T CB 0.467 69.356 68.868 0.036 0.000 0.993 34 T HN -0.233 nan 8.240 nan 0.000 0.519 35 D N 1.754 122.158 120.400 0.007 0.000 2.382 35 D HA 0.343 4.983 4.640 -0.000 0.000 0.245 35 D C -0.236 176.050 176.300 -0.022 0.000 1.120 35 D CA -0.399 53.622 54.000 0.036 0.000 0.890 35 D CB 0.795 41.625 40.800 0.050 0.000 1.201 35 D HN 0.179 nan 8.370 nan 0.000 0.433 36 I N 2.108 122.685 120.570 0.013 0.000 2.395 36 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 36 I C 0.090 176.227 176.117 0.034 0.000 1.023 36 I CA -0.170 61.067 61.300 -0.105 0.000 1.350 36 I CB 0.615 38.405 38.000 -0.349 0.000 1.409 36 I HN 0.063 nan 8.210 nan 0.000 0.507 37 L N 5.962 127.081 121.223 -0.173 0.000 2.334 37 L HA 0.891 5.231 4.340 -0.000 0.000 0.276 37 L C -0.131 176.610 176.870 -0.215 0.000 1.014 37 L CA -0.809 53.916 54.840 -0.192 0.000 0.815 37 L CB 1.639 43.359 42.059 -0.564 0.000 1.268 37 L HN 0.656 nan 8.230 nan 0.000 0.428 38 A N 1.902 124.790 122.820 0.112 0.000 2.371 38 A HA 0.873 5.193 4.320 -0.000 0.000 0.311 38 A C -0.769 176.883 177.584 0.113 0.000 1.068 38 A CA -0.539 51.530 52.037 0.053 0.000 0.744 38 A CB 1.768 20.769 19.000 0.001 0.000 1.239 38 A HN 0.747 nan 8.150 nan 0.000 0.435 39 A N 1.865 124.630 122.820 -0.092 0.000 2.277 39 A HA 0.715 5.035 4.320 -0.000 0.000 0.318 39 A C -1.173 176.065 177.584 -0.577 0.000 1.339 39 A CA -0.276 51.503 52.037 -0.430 0.000 0.875 39 A CB -0.189 18.415 19.000 -0.660 0.000 1.158 39 A HN 0.610 nan 8.150 nan 0.000 0.514 40 F N 1.359 121.111 119.950 -0.330 0.000 2.420 40 F HA 0.481 5.008 4.527 -0.000 0.000 0.342 40 F C 0.971 176.622 175.800 -0.249 0.000 1.113 40 F CA -0.315 57.529 58.000 -0.260 0.000 1.059 40 F CB 1.634 40.493 39.000 -0.234 0.000 1.128 40 F HN 0.594 nan 8.300 nan 0.000 0.475 41 R N 6.109 126.609 120.500 0.001 0.000 2.205 41 R HA 0.465 4.805 4.340 -0.000 0.000 0.342 41 R C -0.895 175.420 176.300 0.025 0.000 1.058 41 R CA -0.424 55.678 56.100 0.003 0.000 0.904 41 R CB 0.369 30.675 30.300 0.010 0.000 1.089 41 R HN 0.850 nan 8.270 nan 0.000 0.471 42 M N 1.648 121.271 119.600 0.038 0.000 2.436 42 M HA 0.455 4.935 4.480 -0.000 0.000 0.331 42 M C -1.116 175.241 176.300 0.095 0.000 1.135 42 M CA -0.451 54.856 55.300 0.012 0.000 0.987 42 M CB 2.424 34.981 32.600 -0.072 0.000 1.687 42 M HN 0.155 nan 8.290 nan 0.000 0.445 43 T N 3.027 117.619 114.554 0.065 0.000 2.977 43 T HA 0.483 4.833 4.350 -0.000 0.000 0.346 43 T C -2.647 172.093 174.700 0.067 0.000 1.140 43 T CA -1.122 61.033 62.100 0.093 0.000 1.040 43 T CB 0.727 69.639 68.868 0.074 0.000 1.046 43 T HN 0.481 nan 8.240 nan 0.000 0.494 44 P HA 0.180 nan 4.420 nan 0.000 0.274 44 P C 0.088 177.412 177.300 0.041 0.000 1.237 44 P CA -0.638 62.480 63.100 0.029 0.000 0.793 44 P CB 0.594 32.291 31.700 -0.005 0.000 0.977 45 Q N 2.363 122.179 119.800 0.027 0.000 2.394 45 Q HA 0.184 4.524 4.340 -0.000 0.000 0.248 45 Q C -1.907 174.110 176.000 0.028 0.000 0.992 45 Q CA -1.419 54.401 55.803 0.029 0.000 0.888 45 Q CB -0.381 28.373 28.738 0.027 0.000 1.257 45 Q HN 0.380 nan 8.270 nan 0.000 0.462 46 P HA -0.045 nan 4.420 nan 0.000 0.266 46 P C 0.474 177.786 177.300 0.019 0.000 1.195 46 P CA 0.843 63.958 63.100 0.026 0.000 0.768 46 P CB 0.545 32.259 31.700 0.023 0.000 0.838 47 G N 1.383 110.192 108.800 0.016 0.000 2.241 47 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 47 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 47 G C -0.082 174.818 174.900 0.001 0.000 0.998 47 G CA -0.010 45.096 45.100 0.009 0.000 0.621 47 G HN 0.554 nan 8.290 nan 0.000 0.519 48 V N 3.056 122.968 119.914 -0.002 0.000 2.348 48 V HA 0.436 4.556 4.120 -0.000 0.000 0.270 48 V C -1.571 174.487 176.094 -0.059 0.000 1.037 48 V CA -1.450 60.839 62.300 -0.019 0.000 0.872 48 V CB 1.230 33.047 31.823 -0.009 0.000 1.002 48 V HN 0.146 nan 8.190 nan 0.000 0.464 49 P HA 0.130 nan 4.420 nan 0.000 0.265 49 P C -2.051 175.109 177.300 -0.234 0.000 1.193 49 P CA -0.982 62.035 63.100 -0.139 0.000 0.765 49 P CB 0.224 31.849 31.700 -0.125 0.000 0.823 50 P HA -0.205 nan 4.420 nan 0.000 0.216 50 P C 1.067 178.101 177.300 -0.444 0.000 1.150 50 P CA 1.508 64.274 63.100 -0.557 0.000 0.843 50 P CB 0.064 31.179 31.700 -0.975 0.000 0.787 51 E N -0.608 119.309 120.200 -0.472 0.000 2.110 51 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 51 E C 1.988 178.340 176.600 -0.413 0.000 0.988 51 E CA 1.165 57.154 56.400 -0.684 0.000 0.804 51 E CB -0.725 28.424 29.700 -0.917 0.000 0.745 51 E HN 0.269 nan 8.360 nan 0.000 0.458 52 E N -0.046 120.004 120.200 -0.251 0.000 2.107 52 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 52 E C 1.900 178.433 176.600 -0.112 0.000 0.982 52 E CA 0.867 57.207 56.400 -0.100 0.000 0.809 52 E CB -0.556 29.121 29.700 -0.039 0.000 0.756 52 E HN 0.305 nan 8.360 nan 0.000 0.459 53 C N -0.311 118.885 119.300 -0.174 0.000 2.446 53 C HA 0.067 4.527 4.460 -0.000 0.000 0.277 53 C C 2.663 177.487 174.990 -0.276 0.000 1.275 53 C CA 1.383 60.277 59.018 -0.206 0.000 1.727 53 C CB -1.368 26.256 27.740 -0.194 0.000 2.010 53 C HN 0.621 nan 8.230 nan 0.000 0.486 54 G N -0.237 108.413 108.800 -0.251 0.000 2.408 54 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 54 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 54 G C 1.935 176.720 174.900 -0.192 0.000 1.150 54 G CA 0.987 45.956 45.100 -0.218 0.000 0.776 54 G HN 0.706 nan 8.290 nan 0.000 0.542 55 A N 1.095 123.840 122.820 -0.125 0.000 1.930 55 A HA 0.345 4.665 4.320 -0.000 0.000 0.217 55 A C 2.777 180.177 177.584 -0.306 0.000 1.175 55 A CA 2.017 54.036 52.037 -0.030 0.000 0.627 55 A CB -0.645 18.441 19.000 0.144 0.000 0.815 55 A HN 0.693 nan 8.150 nan 0.000 0.443 56 A N -0.501 122.012 122.820 -0.512 0.000 1.902 56 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 56 A C 2.220 179.197 177.584 -1.012 0.000 1.181 56 A CA 1.732 53.086 52.037 -1.138 0.000 0.623 56 A CB -0.858 17.628 19.000 -0.857 0.000 0.818 56 A HN 0.351 nan 8.150 nan 0.000 0.443 57 V N -0.143 119.329 119.914 -0.737 0.000 2.295 57 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 57 V C 3.074 178.846 176.094 -0.538 0.000 1.049 57 V CA 1.979 63.847 62.300 -0.721 0.000 1.024 57 V CB -1.249 30.099 31.823 -0.792 0.000 0.648 57 V HN 0.608 nan 8.190 nan 0.000 0.447 58 A N -0.142 122.431 122.820 -0.412 0.000 1.902 58 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 58 A C 2.400 179.743 177.584 -0.402 0.000 1.181 58 A CA 2.198 54.070 52.037 -0.275 0.000 0.623 58 A CB -0.763 18.151 19.000 -0.143 0.000 0.818 58 A HN 0.569 nan 8.150 nan 0.000 0.443 59 A N -0.332 122.025 122.820 -0.771 0.000 1.841 59 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 59 A C 1.792 179.003 177.584 -0.622 0.000 1.195 59 A CA 1.468 52.756 52.037 -1.247 0.000 0.611 59 A CB -0.451 17.702 19.000 -1.412 0.000 0.835 59 A HN 0.444 nan 8.150 nan 0.000 0.443 60 E N 0.545 120.407 120.200 -0.565 0.000 2.516 60 E HA -0.049 4.301 4.350 -0.000 0.000 0.199 60 E C 1.266 177.769 176.600 -0.161 0.000 1.069 60 E CA 0.925 57.143 56.400 -0.304 0.000 0.876 60 E CB -0.151 29.294 29.700 -0.424 0.000 0.843 60 E HN 0.704 nan 8.360 nan 0.000 0.530 61 S N -1.291 114.325 115.700 -0.141 0.000 2.650 61 S HA 0.157 4.627 4.470 -0.000 0.000 0.240 61 S C 1.280 175.939 174.600 0.099 0.000 1.007 61 S CA 0.231 58.444 58.200 0.022 0.000 0.984 61 S CB 0.384 63.661 63.200 0.129 0.000 0.910 61 S HN 0.141 nan 8.310 nan 0.000 0.509 62 S N 1.416 117.132 115.700 0.026 0.000 4.567 62 S HA 0.176 4.646 4.470 -0.000 0.000 0.167 62 S C 1.312 175.920 174.600 0.012 0.000 1.007 62 S CA 0.621 58.858 58.200 0.061 0.000 1.212 62 S CB -0.182 63.113 63.200 0.158 0.000 1.741 62 S HN 0.556 nan 8.310 nan 0.000 0.689 63 T N -1.041 113.532 114.554 0.032 0.000 2.986 63 T HA 0.515 4.865 4.350 -0.000 0.000 0.264 63 T C 0.759 175.507 174.700 0.079 0.000 0.964 63 T CA 0.404 62.546 62.100 0.070 0.000 0.895 63 T CB 0.299 69.267 68.868 0.166 0.000 1.163 63 T HN 0.761 nan 8.240 nan 0.000 0.517 64 G N 0.147 108.953 108.800 0.011 0.000 2.509 64 G HA2 0.596 4.556 3.960 -0.000 0.000 0.328 64 G HA3 0.596 4.556 3.960 -0.000 0.000 0.328 64 G C -1.010 173.952 174.900 0.104 0.000 1.194 64 G CA -0.380 44.772 45.100 0.086 0.000 0.967 64 G HN 0.255 nan 8.290 nan 0.000 0.488 65 T N -1.332 113.322 114.554 0.167 0.000 2.693 65 T HA 0.399 4.749 4.350 -0.000 0.000 0.278 65 T C 0.769 175.634 174.700 0.276 0.000 0.994 65 T CA -0.421 61.823 62.100 0.241 0.000 1.033 65 T CB 0.807 69.764 68.868 0.149 0.000 1.342 65 T HN 0.684 nan 8.240 nan 0.000 0.538 66 W N 0.925 122.335 121.300 0.183 0.000 2.525 66 W HA 0.235 4.896 4.660 0.000 0.000 0.259 66 W C 0.280 176.778 176.519 -0.035 0.000 1.253 66 W CA 0.680 58.074 57.345 0.081 0.000 1.262 66 W CB -1.140 28.383 29.460 0.105 0.000 1.122 66 W HN 0.546 nan 8.180 nan 0.000 0.607 67 T N 0.767 114.857 114.554 -0.773 0.000 2.883 67 T HA 0.318 4.668 4.350 -0.000 0.000 0.301 67 T C -0.483 173.993 174.700 -0.372 0.000 1.158 67 T CA -0.380 61.285 62.100 -0.725 0.000 1.007 67 T CB 1.666 69.725 68.868 -1.347 0.000 1.186 67 T HN -0.191 nan 8.240 nan 0.000 0.499 68 T N 2.750 117.192 114.554 -0.187 0.000 2.888 68 T HA 0.431 4.781 4.350 -0.000 0.000 0.301 68 T C 0.258 175.052 174.700 0.156 0.000 1.001 68 T CA -0.311 61.798 62.100 0.014 0.000 1.147 68 T CB 0.001 68.912 68.868 0.072 0.000 0.931 68 T HN 0.695 nan 8.240 nan 0.000 0.541 69 V N 3.041 123.001 119.914 0.078 0.000 2.513 69 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 69 V C 1.193 177.112 176.094 -0.292 0.000 1.035 69 V CA -1.228 61.007 62.300 -0.108 0.000 0.889 69 V CB 1.340 33.009 31.823 -0.257 0.000 0.988 69 V HN 1.045 nan 8.190 nan 0.000 0.440 70 W N 2.632 123.391 121.300 -0.903 0.000 2.425 70 W HA -0.124 4.536 4.660 -0.000 0.000 0.277 70 W C 1.492 177.764 176.519 -0.411 0.000 1.231 70 W CA 1.559 58.250 57.345 -1.091 0.000 1.248 70 W CB -1.678 26.880 29.460 -1.503 0.000 1.117 70 W HN 0.766 nan 8.180 nan 0.000 0.568 71 T N -0.827 113.087 114.554 -1.066 0.000 2.897 71 T HA -0.249 4.101 4.350 -0.000 0.000 0.271 71 T C 1.129 175.634 174.700 -0.326 0.000 1.084 71 T CA 1.716 63.290 62.100 -0.876 0.000 1.123 71 T CB -0.659 67.614 68.868 -0.991 0.000 0.865 71 T HN -0.042 nan 8.240 nan 0.000 0.496 72 D N 1.954 122.227 120.400 -0.212 0.000 2.182 72 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 72 D C 2.342 178.635 176.300 -0.012 0.000 0.986 72 D CA 1.364 55.321 54.000 -0.073 0.000 0.847 72 D CB -0.917 39.875 40.800 -0.014 0.000 0.942 72 D HN 0.613 nan 8.370 nan 0.000 0.467 73 G N 0.184 108.997 108.800 0.021 0.000 2.509 73 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 73 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 73 G C 1.646 176.585 174.900 0.065 0.000 1.124 73 G CA 0.054 45.195 45.100 0.068 0.000 0.776 73 G HN 0.277 nan 8.290 nan 0.000 0.547 74 L N -0.352 120.898 121.223 0.046 0.000 2.313 74 L HA 0.145 4.485 4.340 -0.000 0.000 0.214 74 L C 1.758 178.650 176.870 0.036 0.000 1.119 74 L CA 0.562 55.431 54.840 0.048 0.000 0.809 74 L CB -0.033 42.044 42.059 0.031 0.000 0.933 74 L HN 0.220 nan 8.230 nan 0.000 0.449 75 T N -2.433 112.140 114.554 0.032 0.000 2.718 75 T HA 0.284 4.634 4.350 -0.000 0.000 0.267 75 T C -0.435 174.323 174.700 0.098 0.000 0.957 75 T CA -0.467 61.679 62.100 0.078 0.000 1.025 75 T CB 1.928 70.838 68.868 0.070 0.000 1.355 75 T HN -0.123 nan 8.240 nan 0.000 0.572 76 S N 1.625 117.422 115.700 0.161 0.000 2.532 76 S HA 0.355 4.825 4.470 -0.000 0.000 0.318 76 S C 0.902 175.562 174.600 0.100 0.000 1.083 76 S CA -0.708 57.541 58.200 0.081 0.000 1.131 76 S CB 0.271 63.472 63.200 0.003 0.000 0.973 76 S HN 0.567 nan 8.310 nan 0.000 0.468 77 L N 4.347 125.609 121.223 0.065 0.000 2.083 77 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 77 L C 1.834 178.692 176.870 -0.019 0.000 1.083 77 L CA 1.908 56.780 54.840 0.054 0.000 0.752 77 L CB -0.451 41.607 42.059 -0.001 0.000 0.899 77 L HN 0.620 nan 8.230 nan 0.000 0.433 78 D N -0.973 119.390 120.400 -0.062 0.000 2.149 78 D HA -0.237 4.403 4.640 -0.000 0.000 0.198 78 D C 2.270 178.489 176.300 -0.135 0.000 0.990 78 D CA 1.063 55.004 54.000 -0.099 0.000 0.839 78 D CB -0.058 40.695 40.800 -0.079 0.000 0.948 78 D HN 0.344 nan 8.370 nan 0.000 0.460 79 R N -0.719 119.658 120.500 -0.205 0.000 2.090 79 R HA -0.110 4.230 4.340 -0.000 0.000 0.228 79 R C 1.449 177.458 176.300 -0.485 0.000 1.110 79 R CA 1.009 56.866 56.100 -0.406 0.000 0.973 79 R CB 0.067 29.973 30.300 -0.657 0.000 0.869 79 R HN 0.216 nan 8.270 nan 0.000 0.440 80 Y N 0.582 120.871 120.300 -0.019 0.000 2.498 80 Y HA 0.148 4.698 4.550 -0.000 0.000 0.259 80 Y C 0.214 176.118 175.900 0.006 0.000 1.086 80 Y CA -0.294 57.799 58.100 -0.012 0.000 1.287 80 Y CB 0.103 38.553 38.460 -0.017 0.000 1.146 80 Y HN -0.058 nan 8.280 nan 0.000 0.523 81 K N 1.376 121.858 120.400 0.137 0.000 2.469 81 K HA 0.265 4.585 4.320 -0.000 0.000 0.274 81 K C 0.600 177.257 176.600 0.096 0.000 0.983 81 K CA 0.246 56.638 56.287 0.175 0.000 0.974 81 K CB 0.464 33.017 32.500 0.089 0.000 0.913 81 K HN 0.145 nan 8.250 nan 0.000 0.493 82 G N 2.285 111.177 108.800 0.153 0.000 2.503 82 G HA2 0.295 4.255 3.960 -0.000 0.000 0.257 82 G HA3 0.295 4.255 3.960 -0.000 0.000 0.257 82 G C -0.860 174.016 174.900 -0.040 0.000 1.214 82 G CA -0.977 44.085 45.100 -0.062 0.000 0.839 82 G HN 0.638 nan 8.290 nan 0.000 0.559 83 R N 0.161 120.547 120.500 -0.190 0.000 2.502 83 R HA 0.302 4.642 4.340 -0.000 0.000 0.300 83 R C -1.063 175.259 176.300 0.037 0.000 0.984 83 R CA -0.616 55.418 56.100 -0.110 0.000 0.882 83 R CB 1.836 31.912 30.300 -0.375 0.000 1.180 83 R HN 0.508 nan 8.270 nan 0.000 0.444 84 C N 5.469 124.819 119.300 0.084 0.000 2.289 84 C HA 0.241 4.701 4.460 -0.000 0.000 0.340 84 C C 0.978 176.050 174.990 0.137 0.000 1.152 84 C CA -0.560 58.530 59.018 0.119 0.000 1.650 84 C CB -1.236 26.606 27.740 0.169 0.000 2.203 84 C HN 0.984 nan 8.230 nan 0.000 0.511 85 Y N 2.056 122.415 120.300 0.099 0.000 2.458 85 Y HA 0.531 5.081 4.550 0.000 0.000 0.256 85 Y C 0.220 176.175 175.900 0.092 0.000 1.159 85 Y CA -0.440 57.699 58.100 0.065 0.000 1.261 85 Y CB -0.163 38.404 38.460 0.178 0.000 1.119 85 Y HN 0.564 nan 8.280 nan 0.000 0.524 86 D N 0.184 120.491 120.400 -0.155 0.000 2.722 86 D HA 0.440 5.080 4.640 -0.000 0.000 0.231 86 D C -1.746 174.656 176.300 0.170 0.000 1.218 86 D CA -0.414 53.586 54.000 -0.001 0.000 0.753 86 D CB 1.473 42.187 40.800 -0.143 0.000 1.471 86 D HN 0.144 nan 8.370 nan 0.000 0.455 87 I N 2.131 122.829 120.570 0.213 0.000 2.534 87 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 87 I C -0.561 175.696 176.117 0.234 0.000 1.077 87 I CA -0.664 60.762 61.300 0.210 0.000 1.051 87 I CB 2.111 40.175 38.000 0.108 0.000 1.234 87 I HN 0.212 nan 8.210 nan 0.000 0.425 88 E N 7.052 127.419 120.200 0.278 0.000 2.187 88 E HA 0.427 4.777 4.350 -0.000 0.000 0.268 88 E C -2.562 174.174 176.600 0.227 0.000 0.896 88 E CA -1.926 54.618 56.400 0.240 0.000 0.766 88 E CB 2.006 31.860 29.700 0.258 0.000 1.142 88 E HN 0.224 nan 8.360 nan 0.000 0.408 89 P HA 0.031 nan 4.420 nan 0.000 0.275 89 P C -0.797 176.483 177.300 -0.034 0.000 1.228 89 P CA -0.324 62.789 63.100 0.022 0.000 0.786 89 P CB 0.666 32.374 31.700 0.012 0.000 0.927 90 V N 5.369 125.201 119.914 -0.136 0.000 2.432 90 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 90 V C -2.011 174.042 176.094 -0.068 0.000 1.043 90 V CA -1.819 60.440 62.300 -0.067 0.000 0.925 90 V CB 0.763 32.547 31.823 -0.066 0.000 0.985 90 V HN 0.542 nan 8.190 nan 0.000 0.466 91 P HA 0.173 nan 4.420 nan 0.000 0.260 91 P C 0.999 178.281 177.300 -0.030 0.000 1.185 91 P CA 1.458 64.541 63.100 -0.028 0.000 0.763 91 P CB 0.439 32.129 31.700 -0.017 0.000 0.776 92 G N 1.923 110.704 108.800 -0.033 0.000 2.225 92 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 92 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 92 G C 0.035 174.911 174.900 -0.040 0.000 0.988 92 G CA -0.261 44.823 45.100 -0.027 0.000 0.625 92 G HN 0.521 nan 8.290 nan 0.000 0.527 93 E N 0.531 120.691 120.200 -0.067 0.000 2.179 93 E HA 0.453 4.803 4.350 -0.000 0.000 0.275 93 E C -0.018 176.496 176.600 -0.142 0.000 0.945 93 E CA -0.730 55.614 56.400 -0.093 0.000 0.792 93 E CB 1.516 31.150 29.700 -0.110 0.000 1.125 93 E HN 0.200 nan 8.360 nan 0.000 0.397 94 D N 0.924 121.253 120.400 -0.118 0.000 2.389 94 D HA -0.018 4.622 4.640 -0.000 0.000 0.206 94 D C 0.368 176.580 176.300 -0.147 0.000 1.055 94 D CA 0.369 54.299 54.000 -0.118 0.000 0.856 94 D CB 0.540 41.311 40.800 -0.048 0.000 0.957 94 D HN 0.262 nan 8.370 nan 0.000 0.509 95 N N 0.488 119.098 118.700 -0.150 0.000 2.377 95 N HA 0.033 4.773 4.740 -0.000 0.000 0.259 95 N C -1.030 174.424 175.510 -0.094 0.000 1.332 95 N CA -0.015 52.997 53.050 -0.064 0.000 0.877 95 N CB 0.631 39.137 38.487 0.032 0.000 1.299 95 N HN -0.093 nan 8.380 nan 0.000 0.501 96 Q N 0.421 120.010 119.800 -0.352 0.000 2.356 96 Q HA 0.403 4.743 4.340 -0.000 0.000 0.270 96 Q C -1.629 174.104 176.000 -0.445 0.000 1.058 96 Q CA -0.684 54.998 55.803 -0.203 0.000 0.802 96 Q CB 1.602 30.279 28.738 -0.101 0.000 1.303 96 Q HN 0.197 nan 8.270 nan 0.000 0.444 97 Y N 1.213 121.511 120.300 -0.004 0.000 2.588 97 Y HA 0.475 5.025 4.550 -0.000 0.000 0.343 97 Y C -0.461 175.426 175.900 -0.022 0.000 1.065 97 Y CA -1.129 56.970 58.100 -0.002 0.000 1.038 97 Y CB 1.304 39.757 38.460 -0.011 0.000 1.297 97 Y HN 0.427 nan 8.280 nan 0.000 0.467 98 I N 2.392 123.050 120.570 0.146 0.000 2.307 98 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 98 I C -0.038 176.021 176.117 -0.097 0.000 1.021 98 I CA -0.819 60.460 61.300 -0.034 0.000 1.224 98 I CB 0.482 38.457 38.000 -0.041 0.000 1.376 98 I HN 0.720 nan 8.210 nan 0.000 0.470 99 A N 7.452 130.193 122.820 -0.132 0.000 2.276 99 A HA 0.629 4.949 4.320 -0.000 0.000 0.316 99 A C -1.182 176.292 177.584 -0.185 0.000 1.229 99 A CA -0.344 51.647 52.037 -0.077 0.000 0.851 99 A CB 0.255 19.231 19.000 -0.040 0.000 1.165 99 A HN 0.523 nan 8.150 nan 0.000 0.513 100 Y N 1.618 121.864 120.300 -0.089 0.000 2.328 100 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 100 Y C 0.147 175.920 175.900 -0.211 0.000 1.008 100 Y CA -0.361 57.626 58.100 -0.188 0.000 1.129 100 Y CB 1.763 39.876 38.460 -0.577 0.000 1.185 100 Y HN 0.390 nan 8.280 nan 0.000 0.476 101 V N 2.943 122.991 119.914 0.224 0.000 2.604 101 V HA 0.807 4.927 4.120 -0.000 0.000 0.305 101 V C -0.404 175.802 176.094 0.187 0.000 1.043 101 V CA -1.080 61.312 62.300 0.153 0.000 0.888 101 V CB 1.676 33.508 31.823 0.015 0.000 0.995 101 V HN 0.846 nan 8.190 nan 0.000 0.429 102 A N 4.103 126.979 122.820 0.092 0.000 2.318 102 A HA 0.893 5.213 4.320 -0.000 0.000 0.324 102 A C -1.332 176.118 177.584 -0.223 0.000 1.170 102 A CA -0.342 51.704 52.037 0.015 0.000 0.810 102 A CB 0.640 19.670 19.000 0.049 0.000 1.198 102 A HN 0.721 nan 8.150 nan 0.000 0.484 106 D N 1.626 122.123 120.400 0.161 0.000 2.265 106 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 106 D C 2.022 178.366 176.300 0.074 0.000 0.977 106 D CA 1.379 55.474 54.000 0.159 0.000 0.871 106 D CB -0.004 40.950 40.800 0.256 0.000 0.925 106 D HN 0.434 nan 8.370 nan 0.000 0.485 107 L N -0.848 120.335 121.223 -0.066 0.000 2.376 107 L HA 0.010 4.350 4.340 -0.000 0.000 0.219 107 L C 0.196 176.700 176.870 -0.610 0.000 1.133 107 L CA 0.258 54.863 54.840 -0.393 0.000 0.816 107 L CB -0.188 41.494 42.059 -0.627 0.000 0.933 107 L HN -0.101 nan 8.230 nan 0.000 0.449 108 F N -0.302 119.614 119.950 -0.057 0.000 2.450 108 F HA 0.306 4.833 4.527 -0.000 0.000 0.332 108 F C 0.659 176.501 175.800 0.071 0.000 1.093 108 F CA -1.116 56.853 58.000 -0.052 0.000 1.003 108 F CB 0.964 39.778 39.000 -0.310 0.000 1.151 108 F HN -0.179 nan 8.300 nan 0.000 0.474 109 E N 1.828 122.191 120.200 0.272 0.000 2.290 109 E HA 0.142 4.492 4.350 -0.000 0.000 0.277 109 E C -0.781 175.949 176.600 0.217 0.000 1.035 109 E CA -0.610 55.898 56.400 0.179 0.000 0.873 109 E CB 0.578 30.337 29.700 0.098 0.000 1.029 109 E HN 0.519 nan 8.360 nan 0.000 0.419 110 E N 2.533 122.798 120.200 0.108 0.000 2.452 110 E HA 0.142 4.492 4.350 -0.000 0.000 0.261 110 E C 0.938 177.287 176.600 -0.419 0.000 0.987 110 E CA 1.318 57.669 56.400 -0.083 0.000 0.926 110 E CB 0.438 30.092 29.700 -0.078 0.000 0.934 110 E HN 0.811 nan 8.360 nan 0.000 0.452 111 G N 2.477 110.592 108.800 -1.142 0.000 2.187 111 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 111 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 111 G C 0.276 174.673 174.900 -0.839 0.000 1.000 111 G CA 0.659 44.770 45.100 -1.648 0.000 0.718 111 G HN 0.519 nan 8.290 nan 0.000 0.519 112 S N -0.714 114.770 115.700 -0.361 0.000 2.601 112 S HA 0.530 5.000 4.470 -0.000 0.000 0.312 112 S C 1.437 176.195 174.600 0.263 0.000 1.107 112 S CA 0.053 58.288 58.200 0.059 0.000 1.129 112 S CB 1.323 64.559 63.200 0.060 0.000 0.982 112 S HN 0.497 nan 8.310 nan 0.000 0.469 113 V N 4.808 124.854 119.914 0.220 0.000 2.427 113 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 113 V C 2.582 178.541 176.094 -0.224 0.000 1.051 113 V CA 2.373 64.604 62.300 -0.115 0.000 1.048 113 V CB -0.958 30.490 31.823 -0.625 0.000 0.666 113 V HN 0.838 nan 8.190 nan 0.000 0.456 114 T N 0.134 114.618 114.554 -0.117 0.000 2.665 114 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 114 T C 1.930 176.691 174.700 0.101 0.000 1.035 114 T CA 1.977 64.074 62.100 -0.005 0.000 1.151 114 T CB -0.474 68.442 68.868 0.080 0.000 0.862 114 T HN 0.569 nan 8.240 nan 0.000 0.438 115 N N 0.558 119.341 118.700 0.139 0.000 2.142 115 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 115 N C 2.112 177.784 175.510 0.270 0.000 1.023 115 N CA 1.144 54.302 53.050 0.180 0.000 0.852 115 N CB -0.224 38.373 38.487 0.183 0.000 0.998 115 N HN 0.408 nan 8.380 nan 0.000 0.424 116 M N -0.301 119.513 119.600 0.356 0.000 2.080 116 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 116 M C 1.498 177.999 176.300 0.335 0.000 1.068 116 M CA 1.563 57.107 55.300 0.406 0.000 1.109 116 M CB -0.168 32.598 32.600 0.276 0.000 1.342 116 M HN 0.021 nan 8.290 nan 0.000 0.405 117 F N 0.561 120.518 119.950 0.011 0.000 2.146 117 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 117 F C 2.533 178.355 175.800 0.038 0.000 1.096 117 F CA 1.719 59.718 58.000 -0.002 0.000 1.275 117 F CB -1.331 37.647 39.000 -0.037 0.000 1.008 117 F HN 0.180 nan 8.300 nan 0.000 0.480 118 T N -0.985 113.710 114.554 0.235 0.000 2.699 118 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 118 T C 2.334 177.090 174.700 0.093 0.000 1.036 118 T CA 1.805 63.991 62.100 0.143 0.000 1.147 118 T CB -0.409 68.526 68.868 0.112 0.000 0.862 118 T HN 0.160 nan 8.240 nan 0.000 0.446 119 S N 0.694 116.436 115.700 0.070 0.000 2.325 119 S HA 0.118 4.588 4.470 -0.000 0.000 0.214 119 S C 2.086 176.693 174.600 0.011 0.000 1.031 119 S CA 0.688 58.886 58.200 -0.004 0.000 0.972 119 S CB -0.323 62.801 63.200 -0.127 0.000 0.908 119 S HN 0.400 nan 8.310 nan 0.000 0.453 120 I N 1.720 122.277 120.570 -0.023 0.000 2.264 120 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 120 I C 1.662 177.927 176.117 0.247 0.000 1.111 120 I CA 1.184 62.509 61.300 0.043 0.000 1.382 120 I CB -0.251 37.688 38.000 -0.103 0.000 1.060 120 I HN 0.267 nan 8.210 nan 0.000 0.418 121 V N -2.961 117.031 119.914 0.131 0.000 3.159 121 V HA 0.472 4.592 4.120 -0.000 0.000 0.333 121 V C 1.591 177.760 176.094 0.125 0.000 1.424 121 V CA 0.242 62.661 62.300 0.199 0.000 1.125 121 V CB -0.342 31.358 31.823 -0.204 0.000 1.075 121 V HN 0.227 nan 8.190 nan 0.000 0.482 122 G N 2.001 110.883 108.800 0.136 0.000 2.484 122 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 122 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 122 G C 1.175 176.167 174.900 0.153 0.000 1.219 122 G CA 1.481 46.654 45.100 0.121 0.000 0.791 122 G HN 0.564 nan 8.290 nan 0.000 0.550 123 N N -0.432 118.383 118.700 0.193 0.000 2.297 123 N HA 0.003 4.743 4.740 -0.000 0.000 0.208 123 N C 2.239 177.961 175.510 0.354 0.000 1.176 123 N CA 0.856 54.052 53.050 0.244 0.000 0.882 123 N CB 0.366 38.998 38.487 0.242 0.000 1.134 123 N HN 0.293 nan 8.380 nan 0.000 0.489 124 V N -0.977 119.081 119.914 0.241 0.000 2.568 124 V HA -0.119 4.001 4.120 -0.000 0.000 0.253 124 V C 1.703 177.848 176.094 0.086 0.000 1.072 124 V CA 1.359 63.675 62.300 0.027 0.000 1.084 124 V CB -1.221 30.398 31.823 -0.340 0.000 0.676 124 V HN -0.069 nan 8.190 nan 0.000 0.469 125 F N 2.396 122.395 119.950 0.080 0.000 2.502 125 F HA 0.288 4.815 4.527 -0.000 0.000 0.298 125 F C 2.322 178.247 175.800 0.208 0.000 1.111 125 F CA 1.059 59.133 58.000 0.122 0.000 1.445 125 F CB -0.733 38.324 39.000 0.096 0.000 1.081 125 F HN 0.341 nan 8.300 nan 0.000 0.558 126 G N -1.635 107.378 108.800 0.356 0.000 3.233 126 G HA2 0.052 4.012 3.960 -0.000 0.000 0.234 126 G HA3 0.052 4.012 3.960 -0.000 0.000 0.234 126 G C 0.105 175.089 174.900 0.140 0.000 1.137 126 G CA -0.211 45.018 45.100 0.215 0.000 0.763 126 G HN 0.006 nan 8.290 nan 0.000 0.549 127 F N 1.392 121.350 119.950 0.013 0.000 2.538 127 F HA 0.215 4.742 4.527 -0.000 0.000 0.371 127 F C 1.753 177.547 175.800 -0.011 0.000 1.087 127 F CA 0.033 58.023 58.000 -0.015 0.000 1.250 127 F CB 1.163 40.127 39.000 -0.060 0.000 1.110 127 F HN -0.043 nan 8.300 nan 0.000 0.570 128 K N 2.655 123.066 120.400 0.019 0.000 2.152 128 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 128 K C 2.001 178.644 176.600 0.071 0.000 1.048 128 K CA 1.281 57.581 56.287 0.021 0.000 0.933 128 K CB -0.193 32.289 32.500 -0.030 0.000 0.721 128 K HN 0.716 nan 8.250 nan 0.000 0.447 129 A N 1.322 124.223 122.820 0.135 0.000 2.178 129 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 129 A C 0.751 178.373 177.584 0.062 0.000 1.157 129 A CA 0.770 52.873 52.037 0.110 0.000 0.689 129 A CB -0.608 18.486 19.000 0.158 0.000 0.787 129 A HN 0.278 nan 8.150 nan 0.000 0.465 130 L N -6.213 115.051 121.223 0.067 0.000 2.370 130 L HA 0.693 5.033 4.340 -0.000 0.000 0.266 130 L C 0.374 177.274 176.870 0.049 0.000 1.002 130 L CA -0.812 54.046 54.840 0.030 0.000 0.818 130 L CB 1.567 43.611 42.059 -0.025 0.000 1.325 130 L HN -0.020 nan 8.230 nan 0.000 0.418 131 R N 1.522 122.049 120.500 0.046 0.000 2.223 131 R HA 0.717 5.057 4.340 -0.000 0.000 0.198 131 R C -0.012 176.334 176.300 0.076 0.000 0.984 131 R CA 0.622 56.751 56.100 0.048 0.000 1.018 131 R CB 0.480 30.803 30.300 0.039 0.000 0.945 131 R HN 0.849 nan 8.270 nan 0.000 0.479 132 A N 0.750 123.641 122.820 0.118 0.000 2.599 132 A HA 0.595 4.915 4.320 -0.000 0.000 0.294 132 A C -2.135 175.546 177.584 0.161 0.000 1.055 132 A CA -0.652 51.544 52.037 0.266 0.000 0.683 132 A CB 1.587 20.713 19.000 0.211 0.000 1.278 132 A HN 0.035 nan 8.150 nan 0.000 0.412 133 L N 0.606 121.920 121.223 0.151 0.000 2.549 133 L HA 0.809 5.149 4.340 -0.000 0.000 0.259 133 L C -0.797 175.958 176.870 -0.191 0.000 0.934 133 L CA -0.084 54.627 54.840 -0.216 0.000 0.865 133 L CB 1.965 43.623 42.059 -0.668 0.000 1.352 133 L HN 0.864 nan 8.230 nan 0.000 0.410 134 R N 4.119 124.614 120.500 -0.009 0.000 2.533 134 R HA 0.536 4.876 4.340 -0.000 0.000 0.288 134 R C -1.876 174.500 176.300 0.127 0.000 1.039 134 R CA -0.874 55.312 56.100 0.143 0.000 0.909 134 R CB 1.710 32.071 30.300 0.102 0.000 1.195 134 R HN 0.679 nan 8.270 nan 0.000 0.438 135 L N 4.737 126.067 121.223 0.180 0.000 2.325 135 L HA 0.214 4.554 4.340 -0.000 0.000 0.284 135 L C 0.802 177.585 176.870 -0.146 0.000 1.089 135 L CA 0.606 55.368 54.840 -0.131 0.000 0.836 135 L CB 0.990 42.968 42.059 -0.134 0.000 1.184 135 L HN 0.698 nan 8.230 nan 0.000 0.444 136 E N 2.307 122.323 120.200 -0.306 0.000 2.140 136 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 136 E C -0.177 176.247 176.600 -0.294 0.000 0.973 136 E CA 0.518 56.715 56.400 -0.338 0.000 0.829 136 E CB 0.405 29.636 29.700 -0.783 0.000 0.781 136 E HN 0.691 nan 8.360 nan 0.000 0.466 137 D N -1.171 119.048 120.400 -0.303 0.000 2.622 137 D HA 0.428 5.068 4.640 -0.000 0.000 0.255 137 D C -1.539 174.815 176.300 0.090 0.000 1.246 137 D CA -0.495 53.484 54.000 -0.034 0.000 0.795 137 D CB 1.457 42.292 40.800 0.059 0.000 1.369 137 D HN -0.157 nan 8.370 nan 0.000 0.425 138 L N 1.212 122.507 121.223 0.120 0.000 2.464 138 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 138 L C -0.431 176.355 176.870 -0.141 0.000 0.965 138 L CA -0.889 53.919 54.840 -0.052 0.000 0.833 138 L CB 2.284 44.272 42.059 -0.119 0.000 1.296 138 L HN 0.186 nan 8.230 nan 0.000 0.405 139 R N 4.378 124.599 120.500 -0.466 0.000 2.230 139 R HA 0.365 4.705 4.340 -0.000 0.000 0.337 139 R C -0.925 175.170 176.300 -0.342 0.000 1.063 139 R CA -0.645 55.181 56.100 -0.456 0.000 0.935 139 R CB 0.359 30.210 30.300 -0.747 0.000 1.121 139 R HN 0.433 nan 8.270 nan 0.000 0.486 140 I N 7.767 128.139 120.570 -0.329 0.000 2.322 140 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 140 I C -1.869 174.102 176.117 -0.243 0.000 1.060 140 I CA -2.777 58.358 61.300 -0.275 0.000 1.309 140 I CB 0.828 38.621 38.000 -0.345 0.000 1.415 140 I HN 0.254 nan 8.210 nan 0.000 0.492 141 P HA 0.216 nan 4.420 nan 0.000 0.274 141 P C -2.285 175.005 177.300 -0.017 0.000 1.231 141 P CA -1.434 61.620 63.100 -0.076 0.000 0.790 141 P CB 0.563 32.241 31.700 -0.037 0.000 0.951 142 P HA -0.211 nan 4.420 nan 0.000 0.216 142 P C 1.581 178.926 177.300 0.075 0.000 1.153 142 P CA 2.364 65.484 63.100 0.033 0.000 0.858 142 P CB -0.475 31.249 31.700 0.041 0.000 0.789 143 A N -1.991 120.879 122.820 0.083 0.000 1.978 143 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 143 A C 2.207 179.905 177.584 0.189 0.000 1.170 143 A CA 1.593 53.698 52.037 0.113 0.000 0.636 143 A CB -1.701 17.358 19.000 0.099 0.000 0.810 143 A HN 0.186 nan 8.150 nan 0.000 0.448 144 Y N -0.346 119.984 120.300 0.050 0.000 2.347 144 Y HA 0.045 4.595 4.550 -0.000 0.000 0.294 144 Y C 2.324 178.363 175.900 0.233 0.000 1.117 144 Y CA 0.815 58.980 58.100 0.108 0.000 1.184 144 Y CB -0.164 38.317 38.460 0.036 0.000 1.047 144 Y HN 0.041 nan 8.280 nan 0.000 0.546 145 V N 0.825 120.820 119.914 0.136 0.000 2.332 145 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 145 V C 2.187 178.388 176.094 0.178 0.000 1.055 145 V CA 2.008 64.372 62.300 0.107 0.000 1.038 145 V CB -0.504 31.368 31.823 0.082 0.000 0.651 145 V HN 0.237 nan 8.190 nan 0.000 0.450 146 K N 0.576 121.050 120.400 0.123 0.000 2.442 146 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 146 K C 2.010 178.638 176.600 0.046 0.000 1.042 146 K CA 1.508 57.849 56.287 0.090 0.000 0.958 146 K CB -0.733 31.808 32.500 0.070 0.000 0.766 146 K HN 0.758 nan 8.250 nan 0.000 0.474 147 T N -2.132 112.421 114.554 -0.002 0.000 3.129 147 T HA 0.105 4.455 4.350 -0.000 0.000 0.251 147 T C 0.453 174.935 174.700 -0.363 0.000 1.117 147 T CA -0.190 61.794 62.100 -0.195 0.000 1.034 147 T CB -0.241 68.429 68.868 -0.330 0.000 0.968 147 T HN -0.165 nan 8.240 nan 0.000 0.526 148 F N 0.332 120.191 119.950 -0.151 0.000 2.450 148 F HA 0.545 5.072 4.527 -0.000 0.000 0.332 148 F C 1.298 177.053 175.800 -0.075 0.000 1.093 148 F CA -1.425 56.500 58.000 -0.125 0.000 1.003 148 F CB 1.648 40.563 39.000 -0.141 0.000 1.151 148 F HN -0.268 nan 8.300 nan 0.000 0.474 149 V N 2.125 122.092 119.914 0.088 0.000 2.343 149 V HA 0.029 4.149 4.120 -0.000 0.000 0.247 149 V C 1.337 177.455 176.094 0.040 0.000 1.051 149 V CA 1.543 63.863 62.300 0.033 0.000 1.036 149 V CB -1.281 30.543 31.823 0.000 0.000 0.654 149 V HN 1.154 nan 8.190 nan 0.000 0.451 153 H N -1.014 118.031 119.070 -0.043 0.000 2.006 153 H HA 0.553 5.109 4.556 -0.000 0.000 0.189 153 H C 0.781 176.098 175.328 -0.019 0.000 0.887 153 H CA 0.647 56.681 56.048 -0.024 0.000 0.958 153 H CB 0.401 30.153 29.762 -0.018 0.000 1.163 153 H HN 0.351 nan 8.280 nan 0.000 0.364 154 G N 0.584 109.444 108.800 0.100 0.000 2.662 154 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 154 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 154 G C 0.658 175.602 174.900 0.073 0.000 1.271 154 G CA -0.208 44.919 45.100 0.044 0.000 0.816 154 G HN 0.241 nan 8.290 nan 0.000 0.608 155 I N 0.427 121.027 120.570 0.051 0.000 2.087 155 I HA -0.346 3.824 4.170 -0.000 0.000 0.240 155 I C 3.027 179.194 176.117 0.084 0.000 1.054 155 I CA 2.591 63.931 61.300 0.066 0.000 1.311 155 I CB -0.372 37.655 38.000 0.045 0.000 1.024 155 I HN 0.665 nan 8.210 nan 0.000 0.402 156 Q N 0.256 120.106 119.800 0.083 0.000 2.030 156 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 156 Q C 2.269 178.339 176.000 0.117 0.000 0.986 156 Q CA 1.621 57.488 55.803 0.106 0.000 0.843 156 Q CB -0.773 28.018 28.738 0.089 0.000 0.904 156 Q HN 0.390 nan 8.270 nan 0.000 0.420 157 V N 0.779 120.756 119.914 0.105 0.000 2.407 157 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 157 V C 2.226 178.367 176.094 0.079 0.000 1.055 157 V CA 2.068 64.434 62.300 0.110 0.000 1.049 157 V CB -0.585 31.329 31.823 0.151 0.000 0.662 157 V HN 0.464 nan 8.190 nan 0.000 0.455 158 E N 0.288 120.533 120.200 0.076 0.000 2.051 158 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 158 E C 2.478 179.096 176.600 0.030 0.000 0.991 158 E CA 1.447 57.874 56.400 0.045 0.000 0.799 158 E CB -0.082 29.678 29.700 0.100 0.000 0.748 158 E HN 0.514 nan 8.360 nan 0.000 0.449 159 R N 0.333 120.850 120.500 0.029 0.000 2.081 159 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 159 R C 2.031 178.238 176.300 -0.154 0.000 1.131 159 R CA 1.554 57.594 56.100 -0.100 0.000 0.960 159 R CB -0.178 30.108 30.300 -0.024 0.000 0.856 159 R HN 0.271 nan 8.270 nan 0.000 0.436 160 D N 0.401 120.847 120.400 0.076 0.000 2.178 160 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 160 D C 1.622 177.960 176.300 0.064 0.000 0.980 160 D CA 1.194 55.290 54.000 0.160 0.000 0.842 160 D CB 0.043 40.947 40.800 0.174 0.000 0.948 160 D HN 0.229 nan 8.370 nan 0.000 0.472 161 K N 0.029 120.439 120.400 0.017 0.000 2.167 161 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 161 K C 2.141 178.733 176.600 -0.013 0.000 1.052 161 K CA 0.352 56.638 56.287 -0.002 0.000 0.956 161 K CB 0.162 32.634 32.500 -0.045 0.000 0.735 161 K HN 0.164 nan 8.250 nan 0.000 0.451 162 L N 0.386 121.584 121.223 -0.041 0.000 2.341 162 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 162 L C 0.292 177.090 176.870 -0.121 0.000 1.115 162 L CA -0.023 54.782 54.840 -0.058 0.000 0.820 162 L CB -0.432 41.596 42.059 -0.051 0.000 0.944 162 L HN 0.276 nan 8.230 nan 0.000 0.452 163 N N 1.245 119.831 118.700 -0.189 0.000 2.756 163 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 163 N C -0.660 174.606 175.510 -0.407 0.000 1.062 163 N CA 0.722 53.645 53.050 -0.213 0.000 0.696 163 N CB -0.844 37.638 38.487 -0.009 0.000 0.946 163 N HN 0.330 nan 8.380 nan 0.000 0.548 164 K N 1.260 121.213 120.400 -0.746 0.000 2.463 164 K HA 0.482 4.802 4.320 -0.000 0.000 0.255 164 K C -1.105 175.047 176.600 -0.747 0.000 0.942 164 K CA -0.522 55.445 56.287 -0.534 0.000 0.814 164 K CB 1.234 33.562 32.500 -0.287 0.000 1.122 164 K HN 0.152 nan 8.250 nan 0.000 0.425 165 Y N -0.792 119.517 120.300 0.015 0.000 2.588 165 Y HA 0.438 4.988 4.550 0.000 0.000 0.343 165 Y C 1.035 176.947 175.900 0.019 0.000 1.065 165 Y CA -0.757 57.355 58.100 0.020 0.000 1.038 165 Y CB 2.422 40.894 38.460 0.020 0.000 1.297 165 Y HN 0.743 nan 8.280 nan 0.000 0.467 166 G N 1.110 110.026 108.800 0.193 0.000 2.157 166 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 166 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 166 G C -0.204 174.744 174.900 0.080 0.000 0.979 166 G CA 0.291 45.461 45.100 0.116 0.000 0.650 166 G HN 0.932 nan 8.290 nan 0.000 0.529 167 R N -1.373 119.170 120.500 0.071 0.000 2.728 167 R HA 0.605 4.945 4.340 -0.000 0.000 0.274 167 R C 0.328 176.657 176.300 0.048 0.000 1.032 167 R CA -0.488 55.646 56.100 0.056 0.000 0.866 167 R CB 0.127 30.453 30.300 0.044 0.000 1.263 167 R HN 0.984 nan 8.270 nan 0.000 0.475 168 G N 1.291 110.122 108.800 0.053 0.000 2.594 168 G HA2 0.388 4.348 3.960 -0.000 0.000 0.243 168 G HA3 0.388 4.348 3.960 -0.000 0.000 0.243 168 G C -0.172 174.745 174.900 0.029 0.000 1.229 168 G CA -0.889 44.236 45.100 0.043 0.000 0.843 168 G HN 0.372 nan 8.290 nan 0.000 0.578 169 L N -0.228 121.009 121.223 0.024 0.000 2.399 169 L HA 0.469 4.809 4.340 -0.000 0.000 0.265 169 L C 0.055 176.961 176.870 0.060 0.000 1.089 169 L CA -0.597 54.259 54.840 0.027 0.000 0.802 169 L CB 1.212 43.334 42.059 0.104 0.000 1.180 169 L HN 0.211 nan 8.230 nan 0.000 0.454 170 L N 1.133 122.383 121.223 0.045 0.000 2.333 170 L HA 0.674 5.014 4.340 -0.000 0.000 0.280 170 L C 0.251 177.201 176.870 0.134 0.000 1.004 170 L CA -0.308 54.596 54.840 0.106 0.000 0.820 170 L CB 1.751 43.861 42.059 0.085 0.000 1.247 170 L HN 0.694 nan 8.230 nan 0.000 0.416 171 G N 0.782 109.671 108.800 0.148 0.000 3.013 171 G HA2 0.654 4.614 3.960 -0.000 0.000 0.278 171 G HA3 0.654 4.614 3.960 -0.000 0.000 0.278 171 G C -1.717 173.205 174.900 0.038 0.000 1.353 171 G CA -0.550 44.608 45.100 0.096 0.000 1.043 171 G HN 0.700 nan 8.290 nan 0.000 0.523 172 C N -0.111 119.154 119.300 -0.057 0.000 3.135 172 C HA 0.595 5.055 4.460 -0.000 0.000 0.428 172 C C -0.325 174.618 174.990 -0.078 0.000 0.972 172 C CA -0.546 58.457 59.018 -0.024 0.000 1.218 172 C CB 0.350 28.108 27.740 0.029 0.000 1.595 172 C HN 0.825 nan 8.230 nan 0.000 0.576 173 T N 7.270 121.800 114.554 -0.039 0.000 2.794 173 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 173 T C 0.653 175.347 174.700 -0.010 0.000 0.949 173 T CA -0.208 61.881 62.100 -0.019 0.000 1.101 173 T CB 0.272 69.165 68.868 0.040 0.000 0.905 173 T HN 0.588 nan 8.240 nan 0.000 0.516 174 I N 3.920 124.470 120.570 -0.033 0.000 2.813 174 I HA 0.198 4.368 4.170 -0.000 0.000 0.287 174 I C 0.703 176.799 176.117 -0.035 0.000 1.196 174 I CA 0.221 61.445 61.300 -0.127 0.000 1.421 174 I CB 0.013 37.714 38.000 -0.498 0.000 1.365 174 I HN 0.473 nan 8.210 nan 0.000 0.591 175 K N 5.716 126.093 120.400 -0.038 0.000 2.482 175 K HA 0.540 4.860 4.320 -0.000 0.000 0.257 175 K C -2.475 174.132 176.600 0.011 0.000 0.969 175 K CA -1.574 54.725 56.287 0.019 0.000 0.842 175 K CB 1.601 34.122 32.500 0.035 0.000 1.359 175 K HN 0.302 nan 8.250 nan 0.000 0.441 176 P HA 0.119 nan 4.420 nan 0.000 0.270 176 P C 0.276 177.607 177.300 0.051 0.000 1.223 176 P CA -0.118 62.997 63.100 0.025 0.000 0.785 176 P CB 0.904 32.601 31.700 -0.006 0.000 0.923 177 K N 0.271 120.698 120.400 0.045 0.000 2.015 177 K HA -0.108 4.212 4.320 -0.000 0.000 0.216 177 K C 0.834 177.483 176.600 0.082 0.000 1.052 177 K CA 1.373 57.704 56.287 0.073 0.000 0.937 177 K CB -0.348 32.178 32.500 0.043 0.000 0.719 177 K HN 0.416 nan 8.250 nan 0.000 0.446 178 L N -2.363 118.833 121.223 -0.045 0.000 2.309 178 L HA 0.432 4.772 4.340 -0.000 0.000 0.261 178 L C 0.802 177.332 176.870 -0.566 0.000 1.021 178 L CA -0.331 54.346 54.840 -0.273 0.000 0.823 178 L CB 2.207 44.145 42.059 -0.200 0.000 1.366 178 L HN 0.492 nan 8.230 nan 0.000 0.423 179 G N 0.765 108.751 108.800 -1.357 0.000 2.253 179 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.209 179 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.209 179 G C -0.166 174.530 174.900 -0.340 0.000 0.997 179 G CA -0.545 44.050 45.100 -0.842 0.000 0.640 179 G HN 0.306 nan 8.290 nan 0.000 0.496 180 L N 2.431 123.589 121.223 -0.108 0.000 2.375 180 L HA 0.568 4.908 4.340 -0.000 0.000 0.271 180 L C 1.461 178.515 176.870 0.305 0.000 1.107 180 L CA -0.064 54.869 54.840 0.154 0.000 0.806 180 L CB 1.456 43.692 42.059 0.294 0.000 1.146 180 L HN 0.461 nan 8.230 nan 0.000 0.447 181 S N 1.502 117.338 115.700 0.227 0.000 2.614 181 S HA 0.328 4.798 4.470 -0.000 0.000 0.265 181 S C 1.059 175.781 174.600 0.205 0.000 1.303 181 S CA -0.172 58.153 58.200 0.209 0.000 1.000 181 S CB 1.569 64.837 63.200 0.113 0.000 0.935 181 S HN 0.704 nan 8.310 nan 0.000 0.551 182 A N 1.458 124.387 122.820 0.181 0.000 1.883 182 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 182 A C 2.170 179.826 177.584 0.121 0.000 1.186 182 A CA 2.005 54.190 52.037 0.247 0.000 0.624 182 A CB -1.013 18.216 19.000 0.382 0.000 0.822 182 A HN 0.955 nan 8.150 nan 0.000 0.444 183 K N -0.769 119.464 120.400 -0.278 0.000 2.097 183 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 183 K C 1.641 178.082 176.600 -0.265 0.000 1.050 183 K CA 1.331 57.151 56.287 -0.778 0.000 0.938 183 K CB -0.158 31.790 32.500 -0.919 0.000 0.718 183 K HN 0.397 nan 8.250 nan 0.000 0.442 184 N N -0.085 118.569 118.700 -0.076 0.000 2.309 184 N HA -0.154 4.586 4.740 -0.000 0.000 0.182 184 N C 1.443 176.991 175.510 0.063 0.000 1.018 184 N CA 0.878 53.929 53.050 0.001 0.000 0.876 184 N CB -0.205 38.305 38.487 0.039 0.000 0.972 184 N HN 0.246 nan 8.380 nan 0.000 0.434 185 Y N 1.182 121.486 120.300 0.006 0.000 2.163 185 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 185 Y C 2.449 178.356 175.900 0.013 0.000 1.136 185 Y CA 1.778 59.905 58.100 0.045 0.000 1.147 185 Y CB -0.656 37.863 38.460 0.099 0.000 0.987 185 Y HN 0.050 nan 8.280 nan 0.000 0.509 186 G N -0.511 108.384 108.800 0.158 0.000 2.422 186 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 186 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 186 G C 1.757 176.697 174.900 0.066 0.000 1.146 186 G CA 0.867 46.026 45.100 0.097 0.000 0.769 186 G HN 0.358 nan 8.290 nan 0.000 0.547 187 R N 0.610 121.126 120.500 0.027 0.000 2.073 187 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 187 R C 2.777 179.114 176.300 0.060 0.000 1.134 187 R CA 1.689 57.827 56.100 0.063 0.000 0.952 187 R CB -0.474 29.832 30.300 0.010 0.000 0.850 187 R HN 0.247 nan 8.270 nan 0.000 0.433 188 A N 0.415 123.226 122.820 -0.015 0.000 1.902 188 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 188 A C 2.311 179.858 177.584 -0.062 0.000 1.181 188 A CA 1.532 53.533 52.037 -0.060 0.000 0.623 188 A CB -0.545 18.375 19.000 -0.133 0.000 0.818 188 A HN 0.243 nan 8.150 nan 0.000 0.443 189 V N -1.045 118.835 119.914 -0.058 0.000 2.295 189 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 189 V C 2.404 178.518 176.094 0.033 0.000 1.049 189 V CA 2.210 64.498 62.300 -0.019 0.000 1.024 189 V CB -1.030 30.757 31.823 -0.060 0.000 0.648 189 V HN 0.757 nan 8.190 nan 0.000 0.447 190 Y N 1.489 121.772 120.300 -0.028 0.000 2.128 190 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 190 Y C 2.523 178.417 175.900 -0.008 0.000 1.154 190 Y CA 1.889 59.982 58.100 -0.011 0.000 1.149 190 Y CB -0.373 38.086 38.460 -0.001 0.000 0.976 190 Y HN 0.272 nan 8.280 nan 0.000 0.505 191 E N -0.429 119.528 120.200 -0.404 0.000 2.153 191 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 191 E C 2.482 178.914 176.600 -0.279 0.000 0.988 191 E CA 1.278 57.401 56.400 -0.460 0.000 0.811 191 E CB -0.853 28.719 29.700 -0.212 0.000 0.746 191 E HN 0.550 nan 8.360 nan 0.000 0.466 192 C N 0.589 119.792 119.300 -0.161 0.000 2.473 192 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 192 C C 2.874 177.805 174.990 -0.098 0.000 1.250 192 C CA 0.340 59.299 59.018 -0.098 0.000 1.713 192 C CB -1.132 26.578 27.740 -0.049 0.000 2.066 192 C HN 0.362 nan 8.230 nan 0.000 0.474 193 L N 1.327 122.503 121.223 -0.078 0.000 2.046 193 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 193 L C 2.892 179.717 176.870 -0.076 0.000 1.077 193 L CA 1.903 56.711 54.840 -0.053 0.000 0.747 193 L CB -0.799 41.263 42.059 0.004 0.000 0.896 193 L HN 0.485 nan 8.230 nan 0.000 0.432 194 R N 0.602 121.016 120.500 -0.144 0.000 2.193 194 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 194 R C 1.900 178.135 176.300 -0.109 0.000 1.110 194 R CA 1.371 57.392 56.100 -0.132 0.000 0.988 194 R CB -0.712 29.414 30.300 -0.289 0.000 0.871 194 R HN 0.283 nan 8.270 nan 0.000 0.458 195 G N -0.721 108.005 108.800 -0.124 0.000 2.813 195 G HA2 0.235 4.195 3.960 -0.000 0.000 0.209 195 G HA3 0.235 4.195 3.960 -0.000 0.000 0.209 195 G C 0.907 175.764 174.900 -0.071 0.000 1.150 195 G CA 0.315 45.358 45.100 -0.096 0.000 0.785 195 G HN 0.592 nan 8.290 nan 0.000 0.535 196 G N -0.848 107.913 108.800 -0.065 0.000 2.425 196 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.177 196 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.177 196 G C 0.226 175.088 174.900 -0.064 0.000 0.999 196 G CA -0.408 44.658 45.100 -0.056 0.000 0.723 196 G HN 0.299 nan 8.290 nan 0.000 0.491 197 L N 1.590 122.774 121.223 -0.065 0.000 2.371 197 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 197 L C 0.995 177.794 176.870 -0.118 0.000 1.124 197 L CA -0.684 54.120 54.840 -0.061 0.000 0.816 197 L CB 0.760 42.804 42.059 -0.026 0.000 1.129 197 L HN 0.016 nan 8.230 nan 0.000 0.448 198 D N 1.758 122.033 120.400 -0.209 0.000 2.213 198 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 198 D C -0.106 175.850 176.300 -0.573 0.000 0.961 198 D CA 1.479 55.194 54.000 -0.476 0.000 0.853 198 D CB 0.334 40.690 40.800 -0.740 0.000 0.967 198 D HN 0.153 nan 8.370 nan 0.000 0.496 199 F N -0.341 119.585 119.950 -0.040 0.000 2.629 199 F HA 0.358 4.885 4.527 -0.000 0.000 0.316 199 F C 0.547 176.216 175.800 -0.220 0.000 1.081 199 F CA -0.996 56.923 58.000 -0.134 0.000 0.954 199 F CB 1.711 40.595 39.000 -0.193 0.000 1.337 199 F HN -0.334 nan 8.300 nan 0.000 0.474 203 D N 0.934 121.470 120.400 0.228 0.000 2.368 203 D HA -0.011 4.629 4.640 -0.000 0.000 0.240 203 D C 1.497 177.802 176.300 0.008 0.000 1.169 203 D CA 0.015 54.082 54.000 0.112 0.000 0.906 203 D CB 1.056 41.931 40.800 0.125 0.000 1.187 203 D HN 0.405 nan 8.370 nan 0.000 0.435 204 E N 2.102 122.196 120.200 -0.177 0.000 2.160 204 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 204 E C 0.749 177.243 176.600 -0.177 0.000 0.991 204 E CA 1.234 57.403 56.400 -0.385 0.000 0.810 204 E CB -0.446 28.610 29.700 -1.074 0.000 0.742 204 E HN 0.503 nan 8.360 nan 0.000 0.466 205 N N 1.034 119.684 118.700 -0.084 0.000 2.336 205 N HA 0.001 4.741 4.740 -0.000 0.000 0.189 205 N C -0.020 175.525 175.510 0.058 0.000 1.113 205 N CA -0.068 52.972 53.050 -0.016 0.000 0.858 205 N CB 0.158 38.646 38.487 0.002 0.000 0.970 205 N HN -0.042 nan 8.380 nan 0.000 0.471 206 V N 1.937 121.899 119.914 0.080 0.000 2.356 206 V HA 0.192 4.312 4.120 -0.000 0.000 0.258 206 V C 0.283 176.427 176.094 0.084 0.000 1.065 206 V CA -0.249 62.124 62.300 0.121 0.000 0.935 206 V CB -0.355 31.549 31.823 0.135 0.000 1.061 206 V HN 0.304 nan 8.190 nan 0.000 0.484 207 N N 2.584 121.318 118.700 0.057 0.000 2.994 207 N HA 0.238 4.978 4.740 -0.000 0.000 0.216 207 N C -0.116 175.427 175.510 0.054 0.000 1.166 207 N CA -0.281 52.797 53.050 0.047 0.000 1.155 207 N CB 0.567 39.056 38.487 0.003 0.000 1.489 207 N HN 0.494 nan 8.380 nan 0.000 0.556 208 S N 0.199 115.899 115.700 0.001 0.000 2.668 208 S HA 0.439 4.909 4.470 -0.000 0.000 0.277 208 S C -1.828 172.688 174.600 -0.141 0.000 1.170 208 S CA -0.429 57.769 58.200 -0.005 0.000 0.994 208 S CB 1.182 64.486 63.200 0.173 0.000 1.051 208 S HN 0.254 nan 8.310 nan 0.000 0.484 209 Q N 3.312 122.900 119.800 -0.353 0.000 2.553 209 Q HA 0.484 4.824 4.340 -0.000 0.000 0.293 209 Q C -2.140 173.565 176.000 -0.493 0.000 1.038 209 Q CA -1.758 53.765 55.803 -0.468 0.000 0.777 209 Q CB 1.473 29.770 28.738 -0.735 0.000 1.487 209 Q HN 0.264 nan 8.270 nan 0.000 0.426 210 P HA -0.201 nan 4.420 nan 0.000 0.216 210 P C 0.670 177.895 177.300 -0.124 0.000 1.154 210 P CA 1.476 64.491 63.100 -0.141 0.000 0.865 210 P CB 0.023 31.715 31.700 -0.013 0.000 0.789 211 F N -2.303 117.659 119.950 0.019 0.000 2.502 211 F HA 0.216 4.743 4.527 0.000 0.000 0.298 211 F C 0.960 176.775 175.800 0.025 0.000 1.111 211 F CA 0.295 58.310 58.000 0.024 0.000 1.445 211 F CB -0.688 38.330 39.000 0.031 0.000 1.081 211 F HN -0.156 nan 8.300 nan 0.000 0.558 212 M N 1.282 120.631 119.600 -0.420 0.000 2.387 212 M HA 0.323 4.803 4.480 -0.000 0.000 0.215 212 M C -1.422 174.719 176.300 -0.264 0.000 0.973 212 M CA -0.519 54.669 55.300 -0.186 0.000 0.924 212 M CB 0.932 33.545 32.600 0.021 0.000 2.471 212 M HN -0.210 nan 8.290 nan 0.000 0.445 213 R N 3.892 124.290 120.500 -0.169 0.000 2.490 213 R HA 0.203 4.543 4.340 -0.000 0.000 0.280 213 R C 1.133 177.334 176.300 -0.165 0.000 1.077 213 R CA -0.134 55.858 56.100 -0.181 0.000 1.065 213 R CB 0.521 30.686 30.300 -0.225 0.000 1.003 213 R HN 0.950 nan 8.270 nan 0.000 0.470 214 W N 4.857 126.043 121.300 -0.190 0.000 2.318 214 W HA -0.238 4.422 4.660 -0.000 0.000 0.313 214 W C 1.174 177.482 176.519 -0.352 0.000 1.221 214 W CA 0.941 58.141 57.345 -0.242 0.000 1.266 214 W CB -0.540 28.703 29.460 -0.361 0.000 1.150 214 W HN 0.582 nan 8.180 nan 0.000 0.496 215 R N 1.027 120.620 120.500 -1.511 0.000 2.096 215 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 215 R C 1.915 177.920 176.300 -0.493 0.000 1.127 215 R CA 2.156 57.470 56.100 -1.310 0.000 0.968 215 R CB -0.420 28.957 30.300 -1.538 0.000 0.861 215 R HN 0.028 nan 8.270 nan 0.000 0.440 216 D N -0.182 119.996 120.400 -0.370 0.000 2.117 216 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 216 D C 1.862 178.170 176.300 0.013 0.000 0.987 216 D CA 1.077 54.965 54.000 -0.188 0.000 0.829 216 D CB -0.200 40.567 40.800 -0.055 0.000 0.961 216 D HN 0.263 nan 8.370 nan 0.000 0.460 217 R N -0.253 120.327 120.500 0.133 0.000 2.073 217 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 217 R C 2.256 178.769 176.300 0.355 0.000 1.134 217 R CA 0.999 57.266 56.100 0.279 0.000 0.952 217 R CB -0.330 30.103 30.300 0.223 0.000 0.850 217 R HN 0.021 nan 8.270 nan 0.000 0.433 218 F N 0.815 120.807 119.950 0.071 0.000 2.126 218 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 218 F C 2.090 177.902 175.800 0.020 0.000 1.096 218 F CA 1.043 59.101 58.000 0.096 0.000 1.255 218 F CB -0.752 38.356 39.000 0.181 0.000 0.997 218 F HN 0.044 nan 8.300 nan 0.000 0.479 219 L N -1.480 119.812 121.223 0.115 0.000 2.027 219 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 219 L C 2.310 179.151 176.870 -0.049 0.000 1.074 219 L CA 1.564 56.371 54.840 -0.055 0.000 0.745 219 L CB -1.105 40.793 42.059 -0.269 0.000 0.898 219 L HN -0.041 nan 8.230 nan 0.000 0.433 220 F N -1.388 118.600 119.950 0.063 0.000 2.186 220 F HA -0.152 4.375 4.527 0.000 0.000 0.299 220 F C 2.421 178.232 175.800 0.018 0.000 1.090 220 F CA 0.889 58.916 58.000 0.044 0.000 1.307 220 F CB -1.085 37.950 39.000 0.057 0.000 1.019 220 F HN -0.182 nan 8.300 nan 0.000 0.489 221 V N -0.235 119.784 119.914 0.175 0.000 2.427 221 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 221 V C 2.572 178.636 176.094 -0.051 0.000 1.051 221 V CA 1.583 63.876 62.300 -0.012 0.000 1.048 221 V CB -1.264 30.452 31.823 -0.178 0.000 0.666 221 V HN 0.338 nan 8.190 nan 0.000 0.456 222 A N -0.493 122.311 122.820 -0.027 0.000 1.883 222 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 222 A C 2.293 179.839 177.584 -0.064 0.000 1.186 222 A CA 2.099 54.070 52.037 -0.110 0.000 0.624 222 A CB -0.536 18.485 19.000 0.035 0.000 0.822 222 A HN 0.603 nan 8.150 nan 0.000 0.444 223 E N -0.281 119.967 120.200 0.080 0.000 2.077 223 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 223 E C 2.173 178.814 176.600 0.069 0.000 0.989 223 E CA 1.021 57.497 56.400 0.125 0.000 0.800 223 E CB -0.228 29.557 29.700 0.141 0.000 0.746 223 E HN 0.555 nan 8.360 nan 0.000 0.452 224 A N 1.009 123.860 122.820 0.052 0.000 1.898 224 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 224 A C 2.138 179.768 177.584 0.075 0.000 1.181 224 A CA 1.117 53.201 52.037 0.078 0.000 0.620 224 A CB -0.546 18.518 19.000 0.108 0.000 0.819 224 A HN 0.289 nan 8.150 nan 0.000 0.442 225 I N -1.694 118.847 120.570 -0.049 0.000 2.142 225 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 225 I C 2.344 178.430 176.117 -0.051 0.000 1.078 225 I CA 1.507 62.742 61.300 -0.109 0.000 1.343 225 I CB -0.482 37.328 38.000 -0.317 0.000 1.046 225 I HN 0.377 nan 8.210 nan 0.000 0.405 226 Y N 0.807 121.147 120.300 0.066 0.000 2.293 226 Y HA -0.195 4.355 4.550 -0.000 0.000 0.291 226 Y C 2.522 178.447 175.900 0.041 0.000 1.137 226 Y CA 1.000 59.129 58.100 0.048 0.000 1.202 226 Y CB -0.721 37.759 38.460 0.034 0.000 0.990 226 Y HN 0.126 nan 8.280 nan 0.000 0.537 227 K N 0.218 120.715 120.400 0.161 0.000 2.025 227 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 227 K C 2.310 179.013 176.600 0.171 0.000 1.049 227 K CA 1.123 57.453 56.287 0.071 0.000 0.933 227 K CB -0.236 32.163 32.500 -0.168 0.000 0.714 227 K HN 0.198 nan 8.250 nan 0.000 0.438 228 A N 1.047 124.022 122.820 0.258 0.000 1.930 228 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 228 A C 2.083 179.751 177.584 0.141 0.000 1.175 228 A CA 1.614 53.801 52.037 0.249 0.000 0.627 228 A CB -0.589 18.528 19.000 0.195 0.000 0.815 228 A HN 0.560 nan 8.150 nan 0.000 0.443 229 Q N -0.523 119.356 119.800 0.131 0.000 2.050 229 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 229 Q C 2.177 178.235 176.000 0.097 0.000 0.980 229 Q CA 1.641 57.508 55.803 0.107 0.000 0.840 229 Q CB -0.353 28.473 28.738 0.146 0.000 0.898 229 Q HN 0.594 nan 8.270 nan 0.000 0.424 230 A N 0.642 123.528 122.820 0.110 0.000 1.933 230 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 230 A C 1.884 179.511 177.584 0.071 0.000 1.175 230 A CA 1.652 53.736 52.037 0.079 0.000 0.628 230 A CB -0.632 18.411 19.000 0.070 0.000 0.814 230 A HN 0.623 nan 8.150 nan 0.000 0.444 231 E N -0.464 119.792 120.200 0.094 0.000 2.107 231 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 231 E C 2.035 178.673 176.600 0.064 0.000 0.982 231 E CA 1.732 58.187 56.400 0.091 0.000 0.809 231 E CB -0.055 29.735 29.700 0.149 0.000 0.756 231 E HN 0.739 nan 8.360 nan 0.000 0.459 232 T N -3.889 110.700 114.554 0.058 0.000 3.044 232 T HA 0.222 4.572 4.350 -0.000 0.000 0.255 232 T C 1.559 176.274 174.700 0.025 0.000 1.073 232 T CA 0.699 62.819 62.100 0.033 0.000 1.125 232 T CB 0.438 69.317 68.868 0.019 0.000 0.908 232 T HN 0.317 nan 8.240 nan 0.000 0.480 233 G N 1.208 110.027 108.800 0.032 0.000 2.143 233 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.249 233 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.249 233 G C -0.287 174.623 174.900 0.017 0.000 0.981 233 G CA 0.169 45.285 45.100 0.026 0.000 0.665 233 G HN 0.682 nan 8.290 nan 0.000 0.528 234 E N -0.481 119.725 120.200 0.010 0.000 2.227 234 E HA 0.540 4.890 4.350 -0.000 0.000 0.268 234 E C 0.112 176.705 176.600 -0.011 0.000 0.907 234 E CA -1.084 55.309 56.400 -0.012 0.000 0.786 234 E CB 2.650 32.330 29.700 -0.034 0.000 1.191 234 E HN 0.061 nan 8.360 nan 0.000 0.411 235 V N 3.535 123.434 119.914 -0.025 0.000 2.655 235 V HA 0.022 4.142 4.120 -0.000 0.000 0.300 235 V C 0.273 176.334 176.094 -0.055 0.000 1.044 235 V CA 0.411 62.704 62.300 -0.013 0.000 1.095 235 V CB 0.196 32.010 31.823 -0.015 0.000 0.952 235 V HN 0.521 nan 8.190 nan 0.000 0.485 236 K N 2.788 123.183 120.400 -0.008 0.000 2.400 236 K HA 0.854 5.174 4.320 -0.000 0.000 0.246 236 K C -0.032 176.607 176.600 0.065 0.000 0.995 236 K CA -0.454 55.819 56.287 -0.025 0.000 0.840 236 K CB 2.425 34.928 32.500 0.006 0.000 1.293 236 K HN 0.861 nan 8.250 nan 0.000 0.445 237 G N -0.182 108.718 108.800 0.167 0.000 2.677 237 G HA2 0.460 4.420 3.960 -0.000 0.000 0.291 237 G HA3 0.460 4.420 3.960 -0.000 0.000 0.291 237 G C -2.092 173.021 174.900 0.356 0.000 1.435 237 G CA -0.443 44.855 45.100 0.328 0.000 0.826 237 G HN 0.641 nan 8.290 nan 0.000 0.491 238 H N -0.437 118.703 119.070 0.115 0.000 3.017 238 H HA 0.512 5.068 4.556 -0.000 0.000 0.340 238 H C -1.273 174.061 175.328 0.010 0.000 1.014 238 H CA -0.801 55.235 56.048 -0.021 0.000 1.341 238 H CB 0.856 30.604 29.762 -0.024 0.000 1.739 238 H HN 0.425 nan 8.280 nan 0.000 0.506 239 Y N 5.496 125.552 120.300 -0.407 0.000 2.730 239 Y HA 0.137 4.687 4.550 0.000 0.000 0.354 239 Y C 0.186 175.967 175.900 -0.198 0.000 1.139 239 Y CA -0.695 57.227 58.100 -0.296 0.000 1.516 239 Y CB -0.645 37.620 38.460 -0.325 0.000 1.204 239 Y HN 0.431 nan 8.280 nan 0.000 0.520 240 L N 4.239 125.473 121.223 0.018 0.000 2.361 240 L HA 0.150 4.490 4.340 -0.000 0.000 0.278 240 L C 0.673 177.540 176.870 -0.005 0.000 1.113 240 L CA -0.249 54.505 54.840 -0.143 0.000 0.849 240 L CB 0.328 41.884 42.059 -0.839 0.000 1.155 240 L HN 0.562 nan 8.230 nan 0.000 0.452 241 N N 2.211 121.000 118.700 0.148 0.000 2.452 241 N HA 0.121 4.861 4.740 -0.000 0.000 0.266 241 N C 0.352 175.999 175.510 0.229 0.000 1.175 241 N CA 0.162 53.323 53.050 0.185 0.000 0.945 241 N CB 1.756 40.340 38.487 0.162 0.000 1.063 241 N HN 0.722 nan 8.380 nan 0.000 0.472 242 A N 2.610 125.518 122.820 0.148 0.000 2.303 242 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 242 A C 0.699 178.300 177.584 0.029 0.000 1.205 242 A CA -0.055 52.011 52.037 0.049 0.000 0.875 242 A CB -0.130 18.867 19.000 -0.004 0.000 0.910 242 A HN 0.565 nan 8.150 nan 0.000 0.501 243 T N 1.865 116.501 114.554 0.138 0.000 2.905 243 T HA 0.438 4.788 4.350 -0.000 0.000 0.299 243 T C 0.236 174.940 174.700 0.007 0.000 1.024 243 T CA 1.005 63.193 62.100 0.146 0.000 1.151 243 T CB 0.612 69.501 68.868 0.036 0.000 0.987 243 T HN 0.770 nan 8.240 nan 0.000 0.535 244 A N 2.394 125.211 122.820 -0.006 0.000 2.568 244 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 244 A C 1.289 178.847 177.584 -0.044 0.000 1.159 244 A CA -0.274 51.725 52.037 -0.065 0.000 0.679 244 A CB 0.534 19.449 19.000 -0.142 0.000 1.285 244 A HN 0.755 nan 8.150 nan 0.000 0.428 245 G N -0.780 107.989 108.800 -0.053 0.000 2.448 245 G HA2 0.341 4.301 3.960 -0.000 0.000 0.218 245 G HA3 0.341 4.301 3.960 -0.000 0.000 0.218 245 G C 0.699 175.577 174.900 -0.037 0.000 1.135 245 G CA 1.852 46.928 45.100 -0.038 0.000 0.784 245 G HN 1.658 nan 8.290 nan 0.000 0.543 246 T N -4.369 110.154 114.554 -0.051 0.000 2.883 246 T HA 0.303 4.653 4.350 -0.000 0.000 0.296 246 T C 0.819 175.477 174.700 -0.070 0.000 1.117 246 T CA -0.271 61.800 62.100 -0.050 0.000 1.006 246 T CB 1.417 70.256 68.868 -0.048 0.000 1.191 246 T HN -0.088 nan 8.240 nan 0.000 0.508 247 C N 0.563 119.824 119.300 -0.064 0.000 2.435 247 C HA 0.033 4.493 4.460 -0.000 0.000 0.279 247 C C 2.589 177.511 174.990 -0.114 0.000 1.321 247 C CA 0.629 59.594 59.018 -0.088 0.000 1.752 247 C CB -1.346 26.354 27.740 -0.067 0.000 1.959 247 C HN 0.997 nan 8.230 nan 0.000 0.500 248 E N 1.073 121.218 120.200 -0.092 0.000 2.077 248 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 248 E C 2.217 178.737 176.600 -0.133 0.000 0.989 248 E CA 1.026 57.369 56.400 -0.096 0.000 0.800 248 E CB -0.284 29.378 29.700 -0.064 0.000 0.746 248 E HN 0.530 nan 8.360 nan 0.000 0.452 249 E N 0.008 120.123 120.200 -0.141 0.000 2.106 249 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 249 E C 2.021 178.432 176.600 -0.316 0.000 0.984 249 E CA 0.667 56.942 56.400 -0.209 0.000 0.806 249 E CB -0.244 29.352 29.700 -0.174 0.000 0.750 249 E HN 0.334 nan 8.360 nan 0.000 0.458 250 M N -0.159 119.294 119.600 -0.246 0.000 2.086 250 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 250 M C 1.925 178.036 176.300 -0.314 0.000 1.067 250 M CA 1.352 56.494 55.300 -0.262 0.000 1.116 250 M CB 0.023 32.500 32.600 -0.205 0.000 1.348 250 M HN 0.013 nan 8.290 nan 0.000 0.407 251 M N 0.275 119.696 119.600 -0.298 0.000 2.175 251 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 251 M C 1.903 178.003 176.300 -0.333 0.000 1.063 251 M CA 1.665 56.746 55.300 -0.366 0.000 1.119 251 M CB -1.148 31.269 32.600 -0.305 0.000 1.377 251 M HN 0.279 nan 8.290 nan 0.000 0.415 252 K N -0.168 120.065 120.400 -0.278 0.000 2.103 252 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 252 K C 2.124 178.533 176.600 -0.318 0.000 1.048 252 K CA 1.261 57.422 56.287 -0.211 0.000 0.930 252 K CB -0.083 32.331 32.500 -0.144 0.000 0.716 252 K HN 0.338 nan 8.250 nan 0.000 0.444 253 R N 0.102 120.223 120.500 -0.632 0.000 2.090 253 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 253 R C 2.366 178.633 176.300 -0.055 0.000 1.110 253 R CA 1.074 56.738 56.100 -0.726 0.000 0.973 253 R CB -0.260 29.505 30.300 -0.892 0.000 0.869 253 R HN 0.152 nan 8.270 nan 0.000 0.440 254 A N 1.209 123.945 122.820 -0.140 0.000 1.898 254 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 254 A C 1.411 179.032 177.584 0.061 0.000 1.181 254 A CA 0.729 52.734 52.037 -0.052 0.000 0.620 254 A CB -0.371 18.434 19.000 -0.325 0.000 0.819 254 A HN 0.043 nan 8.150 nan 0.000 0.442 258 K N 0.511 121.045 120.400 0.223 0.000 2.026 258 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 258 K C 1.370 178.066 176.600 0.159 0.000 1.048 258 K CA 1.828 58.228 56.287 0.187 0.000 0.929 258 K CB -0.125 32.512 32.500 0.228 0.000 0.713 258 K HN 0.368 nan 8.250 nan 0.000 0.439 259 E N 0.738 121.039 120.200 0.168 0.000 2.265 259 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 259 E C 1.904 178.587 176.600 0.140 0.000 0.996 259 E CA 0.813 57.295 56.400 0.137 0.000 0.832 259 E CB -0.005 29.773 29.700 0.130 0.000 0.756 259 E HN 0.430 nan 8.360 nan 0.000 0.491 260 L N -0.600 120.727 121.223 0.173 0.000 2.558 260 L HA 0.135 4.475 4.340 -0.000 0.000 0.225 260 L C 1.408 178.420 176.870 0.237 0.000 1.128 260 L CA 0.406 55.364 54.840 0.195 0.000 0.868 260 L CB -0.076 42.106 42.059 0.205 0.000 1.006 260 L HN 0.196 nan 8.230 nan 0.000 0.454 261 G N 0.702 109.616 108.800 0.191 0.000 2.168 261 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 261 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 261 G C 0.490 175.525 174.900 0.224 0.000 0.977 261 G CA 0.365 45.583 45.100 0.196 0.000 0.659 261 G HN 0.267 nan 8.290 nan 0.000 0.533 262 V N -1.805 118.211 119.914 0.169 0.000 2.963 262 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 262 V C 0.228 176.368 176.094 0.078 0.000 1.077 262 V CA -0.599 61.747 62.300 0.076 0.000 1.124 262 V CB 0.960 32.781 31.823 -0.005 0.000 0.987 262 V HN 0.132 nan 8.190 nan 0.000 0.487 263 P HA 0.207 nan 4.420 nan 0.000 0.224 263 P C 0.225 177.541 177.300 0.027 0.000 1.157 263 P CA 0.864 64.001 63.100 0.062 0.000 0.799 263 P CB 0.676 32.438 31.700 0.102 0.000 0.809 264 I N -0.375 120.214 120.570 0.031 0.000 2.827 264 I HA 0.390 4.560 4.170 -0.000 0.000 0.298 264 I C -1.153 174.955 176.117 -0.014 0.000 1.235 264 I CA -1.673 59.610 61.300 -0.029 0.000 1.021 264 I CB 2.543 40.484 38.000 -0.098 0.000 1.259 264 I HN -0.243 nan 8.210 nan 0.000 0.427 265 I N 3.868 124.412 120.570 -0.043 0.000 3.206 265 I HA 0.678 4.848 4.170 -0.000 0.000 0.313 265 I C -1.000 175.107 176.117 -0.017 0.000 1.103 265 I CA -0.992 60.303 61.300 -0.009 0.000 0.985 265 I CB 2.223 40.237 38.000 0.024 0.000 1.240 265 I HN 0.707 nan 8.210 nan 0.000 0.464 266 M N 0.915 120.553 119.600 0.065 0.000 2.631 266 M HA 0.604 5.084 4.480 -0.000 0.000 0.288 266 M C -1.475 174.931 176.300 0.175 0.000 1.260 266 M CA -0.589 54.781 55.300 0.116 0.000 0.842 266 M CB 2.619 35.370 32.600 0.252 0.000 1.743 266 M HN 0.782 nan 8.290 nan 0.000 0.461 267 H N 0.226 119.313 119.070 0.029 0.000 2.954 267 H HA 0.297 4.853 4.556 -0.000 0.000 0.361 267 H C -1.809 173.548 175.328 0.048 0.000 1.122 267 H CA -0.592 55.466 56.048 0.017 0.000 1.217 267 H CB 2.085 31.841 29.762 -0.010 0.000 1.776 267 H HN 0.860 nan 8.280 nan 0.000 0.533 268 D N 5.550 125.687 120.400 -0.439 0.000 2.468 268 D HA -0.013 4.627 4.640 -0.000 0.000 0.218 268 D C 1.107 177.080 176.300 -0.545 0.000 1.155 268 D CA -0.178 53.642 54.000 -0.301 0.000 0.924 268 D CB 0.005 40.661 40.800 -0.240 0.000 1.029 268 D HN 0.543 nan 8.370 nan 0.000 0.515 269 Y N 1.079 121.075 120.300 -0.508 0.000 2.256 269 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 269 Y C 1.319 176.911 175.900 -0.513 0.000 1.155 269 Y CA 1.100 58.924 58.100 -0.459 0.000 1.203 269 Y CB -0.515 37.764 38.460 -0.302 0.000 0.980 269 Y HN 0.246 nan 8.280 nan 0.000 0.530 270 L N 0.326 121.001 121.223 -0.913 0.000 2.127 270 L HA -0.063 4.277 4.340 -0.000 0.000 0.203 270 L C 2.651 179.260 176.870 -0.435 0.000 1.080 270 L CA 1.542 55.889 54.840 -0.821 0.000 0.768 270 L CB -0.829 40.779 42.059 -0.752 0.000 0.924 270 L HN 0.430 nan 8.230 nan 0.000 0.444 271 T N -3.499 110.857 114.554 -0.329 0.000 2.985 271 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 271 T C 1.824 176.412 174.700 -0.186 0.000 1.076 271 T CA 0.852 62.824 62.100 -0.213 0.000 1.135 271 T CB -0.381 68.387 68.868 -0.166 0.000 0.890 271 T HN 0.333 nan 8.240 nan 0.000 0.480 272 G N 1.151 109.804 108.800 -0.244 0.000 2.411 272 G HA2 0.462 4.422 3.960 -0.000 0.000 0.213 272 G HA3 0.462 4.422 3.960 -0.000 0.000 0.213 272 G C 0.822 175.690 174.900 -0.054 0.000 1.166 272 G CA 0.138 45.171 45.100 -0.111 0.000 0.802 272 G HN 1.199 nan 8.290 nan 0.000 0.533 273 G N -1.684 107.024 108.800 -0.154 0.000 2.617 273 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 273 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 273 G C 0.106 174.970 174.900 -0.060 0.000 1.214 273 G CA -0.245 44.773 45.100 -0.138 0.000 0.796 273 G HN 0.062 nan 8.290 nan 0.000 0.654 274 F N 0.750 120.706 119.950 0.010 0.000 2.171 274 F HA -0.026 4.501 4.527 0.000 0.000 0.300 274 F C 3.098 178.922 175.800 0.040 0.000 1.090 274 F CA 2.314 60.330 58.000 0.027 0.000 1.293 274 F CB -0.523 38.439 39.000 -0.063 0.000 1.013 274 F HN 0.560 nan 8.300 nan 0.000 0.486 275 T N -0.268 114.410 114.554 0.207 0.000 2.708 275 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 275 T C 2.303 177.053 174.700 0.082 0.000 1.037 275 T CA 1.432 63.605 62.100 0.123 0.000 1.146 275 T CB -0.656 68.262 68.868 0.083 0.000 0.865 275 T HN 0.288 nan 8.240 nan 0.000 0.435 276 A N 1.540 124.403 122.820 0.072 0.000 1.930 276 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 276 A C 2.147 179.714 177.584 -0.029 0.000 1.175 276 A CA 1.872 53.918 52.037 0.014 0.000 0.627 276 A CB -0.831 18.189 19.000 0.035 0.000 0.815 276 A HN 0.517 nan 8.150 nan 0.000 0.443 277 N N -0.541 118.221 118.700 0.104 0.000 2.120 277 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 277 N C 1.656 177.200 175.510 0.056 0.000 1.024 277 N CA 2.204 55.314 53.050 0.100 0.000 0.852 277 N CB -0.284 38.367 38.487 0.273 0.000 1.003 277 N HN 0.378 nan 8.380 nan 0.000 0.424 278 T N -1.022 113.594 114.554 0.105 0.000 2.746 278 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 278 T C 1.988 176.710 174.700 0.036 0.000 1.039 278 T CA 1.349 63.500 62.100 0.086 0.000 1.142 278 T CB -0.413 68.522 68.868 0.112 0.000 0.866 278 T HN 0.164 nan 8.240 nan 0.000 0.444 279 S N 1.229 116.938 115.700 0.016 0.000 2.368 279 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 279 S C 1.930 176.531 174.600 0.002 0.000 1.030 279 S CA 0.729 58.930 58.200 0.002 0.000 0.999 279 S CB -0.462 62.725 63.200 -0.021 0.000 0.844 279 S HN 0.260 nan 8.310 nan 0.000 0.459 280 L N 1.768 122.956 121.223 -0.059 0.000 2.056 280 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 280 L C 2.330 179.214 176.870 0.023 0.000 1.078 280 L CA 1.758 56.560 54.840 -0.063 0.000 0.749 280 L CB -0.974 40.938 42.059 -0.246 0.000 0.901 280 L HN 0.245 nan 8.230 nan 0.000 0.433 281 A N -0.303 122.516 122.820 -0.001 0.000 1.902 281 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 281 A C 2.274 179.857 177.584 -0.001 0.000 1.181 281 A CA 2.105 54.141 52.037 -0.003 0.000 0.623 281 A CB -0.861 18.134 19.000 -0.009 0.000 0.818 281 A HN 0.500 nan 8.150 nan 0.000 0.443 282 I N -2.121 118.458 120.570 0.015 0.000 2.226 282 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 282 I C 2.456 178.580 176.117 0.013 0.000 1.100 282 I CA 1.713 63.015 61.300 0.003 0.000 1.374 282 I CB -0.398 37.611 38.000 0.014 0.000 1.057 282 I HN 0.541 nan 8.210 nan 0.000 0.413 283 Y N 1.070 121.344 120.300 -0.043 0.000 2.165 283 Y HA -0.330 4.220 4.550 -0.000 0.000 0.286 283 Y C 2.719 178.608 175.900 -0.018 0.000 1.155 283 Y CA 1.634 59.715 58.100 -0.031 0.000 1.164 283 Y CB -0.461 37.976 38.460 -0.038 0.000 0.978 283 Y HN 0.192 nan 8.280 nan 0.000 0.513 284 C N 0.131 119.461 119.300 0.050 0.000 2.425 284 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 284 C C 2.731 177.687 174.990 -0.057 0.000 1.280 284 C CA 1.346 60.374 59.018 0.016 0.000 1.744 284 C CB -1.249 26.540 27.740 0.081 0.000 1.989 284 C HN 0.570 nan 8.230 nan 0.000 0.491 285 R N 1.886 122.306 120.500 -0.134 0.000 2.066 285 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 285 R C 1.417 177.621 176.300 -0.160 0.000 1.131 285 R CA 1.958 57.923 56.100 -0.226 0.000 0.955 285 R CB -0.824 29.363 30.300 -0.189 0.000 0.851 285 R HN 0.408 nan 8.270 nan 0.000 0.432 286 D N -0.274 120.025 120.400 -0.168 0.000 2.363 286 D HA -0.023 4.617 4.640 -0.000 0.000 0.220 286 D C 0.276 176.450 176.300 -0.210 0.000 0.994 286 D CA 0.685 54.583 54.000 -0.169 0.000 0.890 286 D CB 0.058 40.759 40.800 -0.163 0.000 0.906 286 D HN 0.341 nan 8.370 nan 0.000 0.530 287 N N -0.652 117.889 118.700 -0.265 0.000 2.170 287 N HA 0.112 4.852 4.740 -0.000 0.000 0.222 287 N C 0.873 176.342 175.510 -0.068 0.000 1.218 287 N CA 0.293 53.200 53.050 -0.237 0.000 0.889 287 N CB 1.851 40.030 38.487 -0.514 0.000 1.083 287 N HN 0.059 nan 8.380 nan 0.000 0.520 288 G N 1.649 110.470 108.800 0.034 0.000 2.198 288 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 288 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 288 G C -0.137 174.809 174.900 0.077 0.000 1.025 288 G CA 0.180 45.369 45.100 0.149 0.000 0.769 288 G HN 0.250 nan 8.290 nan 0.000 0.507 289 L N -0.105 121.190 121.223 0.121 0.000 2.307 289 L HA 0.560 4.900 4.340 -0.000 0.000 0.282 289 L C 1.104 178.012 176.870 0.062 0.000 1.051 289 L CA -1.034 53.843 54.840 0.061 0.000 0.804 289 L CB 1.321 43.435 42.059 0.092 0.000 1.197 289 L HN 0.058 nan 8.230 nan 0.000 0.431 290 L N 3.656 124.824 121.223 -0.091 0.000 2.397 290 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 290 L C -0.423 176.362 176.870 -0.141 0.000 1.148 290 L CA -0.301 54.453 54.840 -0.142 0.000 0.825 290 L CB 1.103 43.015 42.059 -0.244 0.000 1.117 290 L HN 0.385 nan 8.230 nan 0.000 0.456 291 L N 3.311 124.436 121.223 -0.162 0.000 2.345 291 L HA 0.330 4.670 4.340 -0.000 0.000 0.274 291 L C -0.503 176.179 176.870 -0.314 0.000 0.999 291 L CA -0.271 54.465 54.840 -0.174 0.000 0.849 291 L CB 0.920 42.933 42.059 -0.075 0.000 1.220 291 L HN 0.450 nan 8.230 nan 0.000 0.422 292 H N 5.386 124.148 119.070 -0.514 0.000 2.620 292 H HA 0.534 5.090 4.556 -0.000 0.000 0.313 292 H C -0.835 174.363 175.328 -0.216 0.000 1.075 292 H CA -0.384 55.314 56.048 -0.583 0.000 1.397 292 H CB 0.702 29.793 29.762 -1.117 0.000 1.446 292 H HN 0.501 nan 8.280 nan 0.000 0.493 293 I N 5.915 126.079 120.570 -0.676 0.000 2.339 293 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 293 I C 0.096 175.973 176.117 -0.401 0.000 0.994 293 I CA -0.436 60.624 61.300 -0.400 0.000 1.191 293 I CB 0.872 38.651 38.000 -0.369 0.000 1.343 293 I HN 0.730 nan 8.210 nan 0.000 0.458 294 H N 7.493 126.423 119.070 -0.233 0.000 2.473 294 H HA 0.316 4.872 4.556 -0.000 0.000 0.327 294 H C 0.318 175.591 175.328 -0.093 0.000 1.105 294 H CA -0.484 55.402 56.048 -0.269 0.000 1.280 294 H CB 1.400 31.067 29.762 -0.159 0.000 1.450 294 H HN 0.578 nan 8.280 nan 0.000 0.492 295 R N 3.206 123.512 120.500 -0.323 0.000 2.752 295 R HA 0.407 4.747 4.340 -0.000 0.000 0.279 295 R C 0.156 176.501 176.300 0.076 0.000 1.212 295 R CA -0.429 55.687 56.100 0.026 0.000 1.169 295 R CB -0.141 30.140 30.300 -0.032 0.000 1.286 295 R HN 0.368 nan 8.270 nan 0.000 0.564 296 A N 1.717 124.691 122.820 0.256 0.000 2.587 296 A HA 0.057 4.377 4.320 -0.000 0.000 0.235 296 A C 1.012 178.597 177.584 0.002 0.000 1.044 296 A CA 0.968 53.118 52.037 0.187 0.000 0.754 296 A CB -0.206 18.850 19.000 0.094 0.000 0.968 296 A HN 0.916 nan 8.150 nan 0.000 0.509 297 M N 0.729 120.308 119.600 -0.035 0.000 2.966 297 M HA -0.323 4.157 4.480 -0.000 0.000 0.199 297 M C 0.898 177.127 176.300 -0.119 0.000 0.610 297 M CA 2.258 57.498 55.300 -0.101 0.000 0.760 297 M CB -2.212 30.320 32.600 -0.114 0.000 2.724 297 M HN 1.285 nan 8.290 nan 0.000 0.289 298 H N -0.139 118.870 119.070 -0.102 0.000 2.387 298 H HA 0.219 4.775 4.556 -0.000 0.000 0.299 298 H C 1.813 177.113 175.328 -0.048 0.000 1.099 298 H CA 2.228 58.244 56.048 -0.054 0.000 1.315 298 H CB -0.709 29.057 29.762 0.007 0.000 1.380 298 H HN 0.551 nan 8.280 nan 0.000 0.513 299 A N 1.085 123.345 122.820 -0.933 0.000 2.070 299 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 299 A C 2.518 179.957 177.584 -0.242 0.000 1.159 299 A CA 1.267 52.956 52.037 -0.579 0.000 0.656 299 A CB -0.804 17.850 19.000 -0.576 0.000 0.800 299 A HN 0.375 nan 8.150 nan 0.000 0.453 300 V N -0.270 119.529 119.914 -0.190 0.000 2.490 300 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 300 V C 2.169 178.233 176.094 -0.050 0.000 1.061 300 V CA 2.048 64.289 62.300 -0.099 0.000 1.064 300 V CB -0.507 31.266 31.823 -0.084 0.000 0.670 300 V HN 0.618 nan 8.190 nan 0.000 0.461 301 I N 0.489 121.033 120.570 -0.044 0.000 3.172 301 I HA 0.015 4.185 4.170 -0.000 0.000 0.278 301 I C 1.568 177.698 176.117 0.022 0.000 1.174 301 I CA 0.902 62.202 61.300 -0.000 0.000 1.445 301 I CB -0.103 37.905 38.000 0.013 0.000 1.175 301 I HN 0.431 nan 8.210 nan 0.000 0.447 302 D N -0.252 120.160 120.400 0.019 0.000 2.402 302 D HA -0.016 4.624 4.640 -0.000 0.000 0.216 302 D C 1.774 178.067 176.300 -0.012 0.000 1.128 302 D CA -0.058 53.955 54.000 0.021 0.000 0.833 302 D CB 0.130 40.973 40.800 0.072 0.000 0.971 302 D HN -0.069 nan 8.370 nan 0.000 0.503 303 R N 0.306 120.795 120.500 -0.018 0.000 2.055 303 R HA 0.069 4.409 4.340 -0.000 0.000 0.226 303 R C 0.465 176.784 176.300 0.032 0.000 1.135 303 R CA 1.121 57.213 56.100 -0.014 0.000 0.959 303 R CB -0.226 30.048 30.300 -0.044 0.000 0.854 303 R HN 0.064 nan 8.270 nan 0.000 0.431 304 Q N 0.606 120.438 119.800 0.053 0.000 2.327 304 Q HA 0.046 4.386 4.340 -0.000 0.000 0.254 304 Q C 0.481 176.548 176.000 0.112 0.000 0.952 304 Q CA 0.191 56.043 55.803 0.081 0.000 0.884 304 Q CB 1.140 29.933 28.738 0.093 0.000 1.224 304 Q HN 0.251 nan 8.270 nan 0.000 0.422 305 R N 2.558 123.125 120.500 0.112 0.000 2.148 305 R HA -0.116 4.224 4.340 -0.000 0.000 0.223 305 R C 1.274 177.650 176.300 0.126 0.000 1.088 305 R CA 1.465 57.642 56.100 0.128 0.000 0.985 305 R CB 0.263 30.629 30.300 0.110 0.000 0.880 305 R HN 0.668 nan 8.270 nan 0.000 0.451 306 N N -0.966 117.811 118.700 0.128 0.000 2.415 306 N HA -0.117 4.623 4.740 -0.000 0.000 0.176 306 N C -0.287 175.350 175.510 0.212 0.000 1.042 306 N CA 0.760 53.894 53.050 0.140 0.000 0.902 306 N CB 0.058 38.617 38.487 0.120 0.000 0.986 306 N HN 0.289 nan 8.380 nan 0.000 0.447 307 H N -1.437 117.701 119.070 0.114 0.000 2.974 307 H HA 0.572 5.128 4.556 0.000 0.000 0.366 307 H C 0.096 175.530 175.328 0.177 0.000 1.155 307 H CA 0.401 56.548 56.048 0.165 0.000 1.186 307 H CB 1.590 31.436 29.762 0.141 0.000 1.799 307 H HN 0.347 nan 8.280 nan 0.000 0.541 308 G N 2.328 111.095 108.800 -0.055 0.000 2.255 308 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.216 308 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.216 308 G C -1.548 173.373 174.900 0.036 0.000 1.307 308 G CA -0.317 44.785 45.100 0.004 0.000 1.162 308 G HN 0.653 nan 8.290 nan 0.000 0.494 309 I N 1.030 121.608 120.570 0.013 0.000 2.478 309 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 309 I C 0.138 176.307 176.117 0.087 0.000 1.042 309 I CA -0.880 60.435 61.300 0.024 0.000 1.067 309 I CB 1.956 39.926 38.000 -0.051 0.000 1.233 309 I HN 0.686 nan 8.210 nan 0.000 0.431 310 H N 4.913 124.013 119.070 0.050 0.000 2.790 310 H HA 0.001 4.557 4.556 -0.000 0.000 0.358 310 H C 0.434 175.838 175.328 0.127 0.000 1.103 310 H CA 0.646 56.762 56.048 0.113 0.000 1.426 310 H CB 1.070 30.897 29.762 0.108 0.000 1.424 310 H HN 0.644 nan 8.280 nan 0.000 0.599 311 F N 5.126 124.887 119.950 -0.316 0.000 2.202 311 F HA -0.225 4.302 4.527 0.000 0.000 0.301 311 F C 2.607 178.380 175.800 -0.046 0.000 1.082 311 F CA 1.789 59.675 58.000 -0.190 0.000 1.313 311 F CB -0.110 38.617 39.000 -0.455 0.000 1.024 311 F HN 0.690 nan 8.300 nan 0.000 0.495 312 R N -0.402 120.230 120.500 0.220 0.000 2.127 312 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 312 R C 1.785 178.072 176.300 -0.021 0.000 1.134 312 R CA 1.932 58.087 56.100 0.091 0.000 0.975 312 R CB -1.438 29.062 30.300 0.333 0.000 0.865 312 R HN 0.304 nan 8.270 nan 0.000 0.447 313 V N 1.822 121.756 119.914 0.033 0.000 2.379 313 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 313 V C 2.430 178.569 176.094 0.076 0.000 1.044 313 V CA 1.356 63.684 62.300 0.046 0.000 1.036 313 V CB -0.334 31.500 31.823 0.019 0.000 0.664 313 V HN 0.276 nan 8.190 nan 0.000 0.453 314 L N 0.129 121.348 121.223 -0.007 0.000 2.201 314 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 314 L C 2.629 179.414 176.870 -0.142 0.000 1.105 314 L CA 1.321 56.207 54.840 0.078 0.000 0.775 314 L CB -0.743 41.355 42.059 0.066 0.000 0.913 314 L HN 0.367 nan 8.230 nan 0.000 0.440 315 A N 0.223 122.708 122.820 -0.557 0.000 1.898 315 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 315 A C 2.344 179.826 177.584 -0.170 0.000 1.183 315 A CA 1.117 52.840 52.037 -0.523 0.000 0.622 315 A CB -0.191 18.398 19.000 -0.685 0.000 0.824 315 A HN 0.257 nan 8.150 nan 0.000 0.444 316 K N -0.078 120.320 120.400 -0.003 0.000 2.057 316 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 316 K C 2.300 178.960 176.600 0.101 0.000 1.049 316 K CA 1.076 57.494 56.287 0.218 0.000 0.931 316 K CB -0.330 32.335 32.500 0.274 0.000 0.714 316 K HN 0.422 nan 8.250 nan 0.000 0.440 317 A N 2.012 124.865 122.820 0.056 0.000 1.908 317 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 317 A C 2.069 179.638 177.584 -0.024 0.000 1.181 317 A CA 1.147 53.149 52.037 -0.057 0.000 0.627 317 A CB -0.574 18.378 19.000 -0.079 0.000 0.818 317 A HN 0.247 nan 8.150 nan 0.000 0.445 318 L N -0.355 120.879 121.223 0.019 0.000 2.056 318 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 318 L C 2.461 179.205 176.870 -0.210 0.000 1.078 318 L CA 2.302 57.040 54.840 -0.170 0.000 0.749 318 L CB -0.895 40.784 42.059 -0.634 0.000 0.901 318 L HN 0.557 nan 8.230 nan 0.000 0.433 319 R N -0.464 119.894 120.500 -0.237 0.000 2.105 319 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 319 R C 2.292 178.438 176.300 -0.256 0.000 1.135 319 R CA 1.916 57.825 56.100 -0.319 0.000 0.967 319 R CB -0.116 29.842 30.300 -0.570 0.000 0.861 319 R HN 0.380 nan 8.270 nan 0.000 0.442 320 M N -0.962 118.500 119.600 -0.230 0.000 2.123 320 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 320 M C 2.506 178.695 176.300 -0.185 0.000 1.069 320 M CA 1.656 56.727 55.300 -0.382 0.000 1.133 320 M CB -0.215 31.894 32.600 -0.819 0.000 1.356 320 M HN 0.132 nan 8.290 nan 0.000 0.415 321 S N -0.273 115.374 115.700 -0.088 0.000 2.368 321 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 321 S C 0.839 175.468 174.600 0.048 0.000 1.030 321 S CA 1.280 59.531 58.200 0.085 0.000 0.999 321 S CB -0.372 62.971 63.200 0.238 0.000 0.844 321 S HN 0.676 nan 8.310 nan 0.000 0.459 322 G N -1.518 107.258 108.800 -0.040 0.000 3.239 322 G HA2 0.414 4.374 3.960 -0.000 0.000 0.666 322 G HA3 0.414 4.374 3.960 -0.000 0.000 0.666 322 G C -0.315 174.521 174.900 -0.106 0.000 1.313 322 G CA -0.466 44.594 45.100 -0.067 0.000 1.001 322 G HN 1.033 nan 8.290 nan 0.000 0.573 323 G N 0.804 109.521 108.800 -0.138 0.000 2.717 323 G HA2 0.580 4.540 3.960 -0.000 0.000 0.300 323 G HA3 0.580 4.540 3.960 -0.000 0.000 0.300 323 G C -0.067 174.754 174.900 -0.131 0.000 1.424 323 G CA 0.194 45.198 45.100 -0.159 0.000 1.033 323 G HN 0.348 nan 8.290 nan 0.000 0.577 324 D N 0.073 120.404 120.400 -0.114 0.000 2.249 324 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 324 D C 0.503 176.852 176.300 0.080 0.000 0.962 324 D CA 1.147 55.120 54.000 -0.044 0.000 0.860 324 D CB 0.345 41.101 40.800 -0.072 0.000 0.955 324 D HN 0.594 nan 8.370 nan 0.000 0.505 325 H N -1.071 117.877 119.070 -0.203 0.000 2.797 325 H HA 0.561 5.117 4.556 -0.000 0.000 0.372 325 H C -1.184 173.962 175.328 -0.303 0.000 1.168 325 H CA -1.085 54.829 56.048 -0.223 0.000 1.163 325 H CB 2.728 32.368 29.762 -0.204 0.000 1.778 325 H HN -0.152 nan 8.280 nan 0.000 0.551 326 L N 1.570 122.731 121.223 -0.103 0.000 2.641 326 L HA 0.171 4.511 4.340 -0.000 0.000 0.261 326 L C -1.115 175.751 176.870 -0.006 0.000 0.926 326 L CA -0.282 54.491 54.840 -0.113 0.000 0.917 326 L CB 1.374 43.358 42.059 -0.124 0.000 1.361 326 L HN 0.728 nan 8.230 nan 0.000 0.417 327 H N 2.696 121.656 119.070 -0.184 0.000 2.928 327 H HA 0.210 4.766 4.556 -0.000 0.000 0.338 327 H C 0.327 175.566 175.328 -0.147 0.000 1.047 327 H CA 0.769 56.708 56.048 -0.183 0.000 1.435 327 H CB 1.005 30.593 29.762 -0.289 0.000 1.428 327 H HN 0.754 nan 8.280 nan 0.000 0.590 328 S N 1.751 117.451 115.700 -0.000 0.000 2.603 328 S HA 0.320 4.790 4.470 -0.000 0.000 0.232 328 S C 0.952 175.672 174.600 0.200 0.000 1.016 328 S CA 0.039 58.363 58.200 0.207 0.000 0.976 328 S CB 1.068 64.495 63.200 0.378 0.000 0.921 328 S HN 1.094 nan 8.310 nan 0.000 0.516 329 G N 1.263 110.066 108.800 0.005 0.000 2.712 329 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.683 329 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.683 329 G C 0.255 175.215 174.900 0.101 0.000 1.320 329 G CA 0.220 45.341 45.100 0.034 0.000 0.847 329 G HN 1.018 nan 8.290 nan 0.000 0.553 330 T N -3.657 110.941 114.554 0.073 0.000 2.958 330 T HA 0.470 4.820 4.350 -0.000 0.000 0.256 330 T C 1.752 176.516 174.700 0.107 0.000 0.983 330 T CA 1.366 63.528 62.100 0.104 0.000 0.924 330 T CB 0.512 69.327 68.868 -0.089 0.000 1.136 330 T HN 2.293 nan 8.240 nan 0.000 0.506 331 V N 0.727 120.675 119.914 0.057 0.000 0.441 331 V HA -0.323 3.797 4.120 -0.000 0.000 0.092 331 V C 1.976 178.079 176.094 0.016 0.000 2.557 331 V CA 1.958 64.273 62.300 0.025 0.000 3.721 331 V CB -1.859 29.953 31.823 -0.018 0.000 0.992 331 V HN 0.770 nan 8.190 nan 0.000 1.042 332 V N -1.236 118.665 119.914 -0.022 0.000 3.621 332 V HA 0.695 4.815 4.120 -0.000 0.000 0.285 332 V C 1.265 177.288 176.094 -0.119 0.000 1.346 332 V CA 1.215 63.494 62.300 -0.035 0.000 1.104 332 V CB 0.032 31.835 31.823 -0.034 0.000 0.913 332 V HN 0.881 nan 8.190 nan 0.000 0.432 333 G N 1.492 110.178 108.800 -0.190 0.000 2.494 333 G HA2 0.234 4.194 3.960 -0.000 0.000 0.270 333 G HA3 0.234 4.194 3.960 -0.000 0.000 0.270 333 G C 0.767 175.400 174.900 -0.445 0.000 1.423 333 G CA 0.083 45.004 45.100 -0.298 0.000 1.055 333 G HN 0.530 nan 8.290 nan 0.000 0.536 334 K N -1.276 118.622 120.400 -0.836 0.000 2.366 334 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 334 K C 0.197 176.560 176.600 -0.394 0.000 1.044 334 K CA 0.381 56.068 56.287 -1.001 0.000 0.973 334 K CB -0.217 31.695 32.500 -0.979 0.000 0.767 334 K HN 0.168 nan 8.250 nan 0.000 0.475 335 L N 1.988 123.059 121.223 -0.254 0.000 2.331 335 L HA 0.282 4.622 4.340 -0.000 0.000 0.275 335 L C -0.007 176.823 176.870 -0.067 0.000 1.022 335 L CA -0.909 53.848 54.840 -0.138 0.000 0.812 335 L CB 1.736 43.733 42.059 -0.103 0.000 1.257 335 L HN 0.111 nan 8.230 nan 0.000 0.435 336 E N 1.040 121.220 120.200 -0.035 0.000 2.413 336 E HA 0.387 4.737 4.350 -0.000 0.000 0.263 336 E C -0.171 176.457 176.600 0.045 0.000 1.015 336 E CA 0.228 56.639 56.400 0.018 0.000 0.916 336 E CB 0.589 30.300 29.700 0.018 0.000 0.947 336 E HN 0.757 nan 8.360 nan 0.000 0.440 337 G N 4.337 113.181 108.800 0.073 0.000 3.411 337 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.298 337 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.298 337 G C -0.951 173.998 174.900 0.081 0.000 3.379 337 G CA -0.710 44.453 45.100 0.106 0.000 0.608 337 G HN 0.489 nan 8.290 nan 0.000 0.292 338 E N 2.158 122.415 120.200 0.096 0.000 2.415 338 E HA 0.074 4.424 4.350 -0.000 0.000 0.263 338 E C 1.520 178.122 176.600 0.005 0.000 0.995 338 E CA -0.398 56.039 56.400 0.061 0.000 0.915 338 E CB 0.858 30.610 29.700 0.086 0.000 0.951 338 E HN 0.571 nan 8.360 nan 0.000 0.449 339 R N 3.643 124.127 120.500 -0.026 0.000 2.122 339 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 339 R C 1.504 177.734 176.300 -0.116 0.000 1.129 339 R CA 2.083 58.133 56.100 -0.085 0.000 0.925 339 R CB -0.029 30.230 30.300 -0.069 0.000 0.850 339 R HN 0.535 nan 8.270 nan 0.000 0.431 340 E N 0.043 120.199 120.200 -0.074 0.000 2.058 340 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 340 E C 2.136 178.679 176.600 -0.095 0.000 0.997 340 E CA 1.288 57.641 56.400 -0.078 0.000 0.801 340 E CB -0.436 29.238 29.700 -0.044 0.000 0.746 340 E HN 0.255 nan 8.360 nan 0.000 0.450 341 V N 1.381 121.267 119.914 -0.047 0.000 2.343 341 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 341 V C 2.355 178.275 176.094 -0.290 0.000 1.051 341 V CA 2.158 64.459 62.300 0.002 0.000 1.036 341 V CB -0.809 31.144 31.823 0.216 0.000 0.654 341 V HN 0.296 nan 8.190 nan 0.000 0.451 342 T N 0.343 114.628 114.554 -0.448 0.000 2.737 342 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 342 T C 1.892 176.113 174.700 -0.799 0.000 1.038 342 T CA 1.474 62.977 62.100 -0.995 0.000 1.144 342 T CB -0.304 68.319 68.868 -0.408 0.000 0.866 342 T HN 0.299 nan 8.240 nan 0.000 0.434 343 L N 0.729 121.707 121.223 -0.409 0.000 2.079 343 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 343 L C 2.943 179.702 176.870 -0.186 0.000 1.081 343 L CA 1.307 55.990 54.840 -0.261 0.000 0.752 343 L CB -1.010 40.938 42.059 -0.185 0.000 0.896 343 L HN 0.366 nan 8.230 nan 0.000 0.433 344 G N 1.019 109.706 108.800 -0.188 0.000 2.433 344 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 344 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 344 G C 1.267 176.206 174.900 0.065 0.000 1.186 344 G CA 0.948 46.018 45.100 -0.049 0.000 0.779 344 G HN 0.478 nan 8.290 nan 0.000 0.543 345 F N 0.567 120.609 119.950 0.152 0.000 2.661 345 F HA 0.275 4.802 4.527 -0.000 0.000 0.298 345 F C 2.078 177.973 175.800 0.158 0.000 1.137 345 F CA -0.219 57.885 58.000 0.174 0.000 1.454 345 F CB -0.812 38.336 39.000 0.246 0.000 1.103 345 F HN -0.002 nan 8.300 nan 0.000 0.577 346 V N 1.106 121.149 119.914 0.215 0.000 2.379 346 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 346 V C 2.063 178.255 176.094 0.163 0.000 1.044 346 V CA 2.181 64.623 62.300 0.238 0.000 1.036 346 V CB -0.586 31.321 31.823 0.140 0.000 0.664 346 V HN 0.212 nan 8.190 nan 0.000 0.453 347 D N 0.117 120.588 120.400 0.118 0.000 2.117 347 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 347 D C 2.095 178.490 176.300 0.159 0.000 0.982 347 D CA 1.096 55.164 54.000 0.114 0.000 0.828 347 D CB -0.236 40.619 40.800 0.091 0.000 0.967 347 D HN 0.319 nan 8.370 nan 0.000 0.464 348 L N -0.140 121.214 121.223 0.218 0.000 2.265 348 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 348 L C 2.431 179.411 176.870 0.182 0.000 1.117 348 L CA 0.639 55.675 54.840 0.327 0.000 0.782 348 L CB -0.207 42.061 42.059 0.348 0.000 0.914 348 L HN 0.065 nan 8.230 nan 0.000 0.441 349 M N -1.205 118.444 119.600 0.083 0.000 2.216 349 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 349 M C 2.357 178.555 176.300 -0.170 0.000 1.080 349 M CA 1.576 56.829 55.300 -0.078 0.000 1.153 349 M CB 0.015 32.640 32.600 0.041 0.000 1.356 349 M HN 0.120 nan 8.290 nan 0.000 0.432 350 R N -0.418 120.051 120.500 -0.052 0.000 2.105 350 R HA 0.060 4.400 4.340 -0.000 0.000 0.214 350 R C 0.065 176.343 176.300 -0.036 0.000 1.091 350 R CA 0.327 56.399 56.100 -0.046 0.000 1.007 350 R CB -0.045 30.268 30.300 0.022 0.000 0.912 350 R HN 0.271 nan 8.270 nan 0.000 0.450 351 D N 0.483 120.900 120.400 0.028 0.000 2.377 351 D HA -0.022 4.618 4.640 -0.000 0.000 0.245 351 D C 0.360 176.756 176.300 0.160 0.000 1.196 351 D CA 0.113 54.173 54.000 0.100 0.000 0.962 351 D CB 0.784 41.674 40.800 0.149 0.000 1.127 351 D HN -0.058 nan 8.370 nan 0.000 0.471 352 D N -1.515 119.017 120.400 0.219 0.000 2.301 352 D HA -0.053 4.587 4.640 -0.000 0.000 0.206 352 D C -0.753 175.803 176.300 0.428 0.000 0.979 352 D CA 0.335 54.518 54.000 0.305 0.000 0.874 352 D CB 0.277 41.205 40.800 0.214 0.000 0.968 352 D HN 0.313 nan 8.370 nan 0.000 0.510 353 Y N -0.079 120.342 120.300 0.201 0.000 2.362 353 Y HA 0.459 5.009 4.550 0.000 0.000 0.326 353 Y C -1.677 174.303 175.900 0.133 0.000 1.083 353 Y CA -0.976 57.210 58.100 0.143 0.000 1.073 353 Y CB 1.678 40.191 38.460 0.088 0.000 1.211 353 Y HN -0.322 nan 8.280 nan 0.000 0.433 354 V N 6.012 125.823 119.914 -0.171 0.000 2.443 354 V HA 0.332 4.452 4.120 -0.000 0.000 0.293 354 V C -0.495 175.478 176.094 -0.202 0.000 1.021 354 V CA -0.987 61.274 62.300 -0.065 0.000 0.848 354 V CB 1.495 33.349 31.823 0.051 0.000 0.998 354 V HN 0.743 nan 8.190 nan 0.000 0.424 355 E N 2.738 122.888 120.200 -0.084 0.000 2.373 355 E HA 0.232 4.582 4.350 -0.000 0.000 0.263 355 E C -0.003 176.579 176.600 -0.031 0.000 1.073 355 E CA -0.645 55.719 56.400 -0.060 0.000 0.894 355 E CB 1.332 31.065 29.700 0.056 0.000 1.008 355 E HN 0.549 nan 8.360 nan 0.000 0.420 356 K N 1.839 122.224 120.400 -0.024 0.000 2.527 356 K HA -0.124 4.196 4.320 -0.000 0.000 0.278 356 K C -0.734 175.840 176.600 -0.042 0.000 0.981 356 K CA 0.664 56.935 56.287 -0.027 0.000 1.009 356 K CB 0.333 32.819 32.500 -0.022 0.000 0.895 356 K HN 0.403 nan 8.250 nan 0.000 0.493 357 D N 3.496 123.853 120.400 -0.073 0.000 2.491 357 D HA 0.129 4.769 4.640 -0.000 0.000 0.232 357 D C 0.216 176.434 176.300 -0.138 0.000 1.334 357 D CA -0.457 53.494 54.000 -0.082 0.000 0.909 357 D CB 0.505 41.278 40.800 -0.046 0.000 1.513 357 D HN 0.508 nan 8.370 nan 0.000 0.514 358 R N 0.708 121.090 120.500 -0.197 0.000 2.193 358 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 358 R C 1.826 178.007 176.300 -0.199 0.000 1.110 358 R CA 1.211 57.131 56.100 -0.299 0.000 0.988 358 R CB -0.628 29.481 30.300 -0.317 0.000 0.871 358 R HN 0.503 nan 8.270 nan 0.000 0.458 359 S N 0.171 115.796 115.700 -0.124 0.000 2.474 359 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 359 S C 1.472 176.029 174.600 -0.071 0.000 0.997 359 S CA 0.635 58.784 58.200 -0.084 0.000 0.949 359 S CB 0.020 63.184 63.200 -0.060 0.000 0.766 359 S HN 0.269 nan 8.310 nan 0.000 0.517 360 R N 0.067 120.520 120.500 -0.079 0.000 2.629 360 R HA 0.321 4.661 4.340 -0.000 0.000 0.386 360 R C 1.103 177.374 176.300 -0.049 0.000 1.071 360 R CA 0.265 56.331 56.100 -0.056 0.000 1.104 360 R CB 0.406 30.677 30.300 -0.048 0.000 1.370 360 R HN 0.493 nan 8.270 nan 0.000 0.574 361 G N 1.710 110.454 108.800 -0.094 0.000 2.168 361 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 361 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 361 G C 0.196 175.105 174.900 0.015 0.000 0.997 361 G CA 0.036 45.094 45.100 -0.069 0.000 0.708 361 G HN 0.320 nan 8.290 nan 0.000 0.520 362 I N 0.867 121.406 120.570 -0.052 0.000 2.269 362 I HA 0.283 4.453 4.170 -0.000 0.000 0.293 362 I C 1.310 177.389 176.117 -0.063 0.000 1.106 362 I CA -0.863 60.452 61.300 0.025 0.000 1.248 362 I CB 0.306 38.314 38.000 0.014 0.000 1.444 362 I HN 0.055 nan 8.210 nan 0.000 0.497 363 Y N 5.111 125.301 120.300 -0.184 0.000 2.395 363 Y HA 0.100 4.650 4.550 -0.000 0.000 0.293 363 Y C 0.402 175.969 175.900 -0.554 0.000 1.123 363 Y CA 0.695 58.550 58.100 -0.407 0.000 1.227 363 Y CB -0.066 38.015 38.460 -0.631 0.000 1.012 363 Y HN 0.301 nan 8.280 nan 0.000 0.552 364 F N -1.717 118.331 119.950 0.164 0.000 2.576 364 F HA 0.399 4.926 4.527 -0.000 0.000 0.313 364 F C 0.268 176.047 175.800 -0.034 0.000 1.078 364 F CA -1.721 56.318 58.000 0.065 0.000 0.921 364 F CB 1.022 40.054 39.000 0.053 0.000 1.232 364 F HN -0.507 nan 8.300 nan 0.000 0.459 365 T N 1.780 116.407 114.554 0.121 0.000 2.870 365 T HA 0.228 4.578 4.350 -0.000 0.000 0.300 365 T C -0.435 174.159 174.700 -0.178 0.000 0.989 365 T CA -0.045 62.002 62.100 -0.088 0.000 1.139 365 T CB 0.545 69.347 68.868 -0.111 0.000 0.920 365 T HN 0.421 nan 8.240 nan 0.000 0.537 366 Q N 2.857 122.471 119.800 -0.310 0.000 2.333 366 Q HA 0.326 4.666 4.340 -0.000 0.000 0.265 366 Q C -1.315 174.376 176.000 -0.515 0.000 0.989 366 Q CA -0.646 54.915 55.803 -0.403 0.000 0.842 366 Q CB 1.188 29.701 28.738 -0.375 0.000 1.262 366 Q HN 0.475 nan 8.270 nan 0.000 0.451 367 D N 4.071 124.221 120.400 -0.416 0.000 2.392 367 D HA 0.230 4.870 4.640 -0.000 0.000 0.228 367 D C -1.061 175.136 176.300 -0.172 0.000 1.074 367 D CA -0.257 53.666 54.000 -0.128 0.000 0.838 367 D CB 0.384 41.233 40.800 0.082 0.000 1.067 367 D HN 0.483 nan 8.370 nan 0.000 0.511 371 M N 4.859 124.538 119.600 0.132 0.000 2.238 371 M HA 0.236 4.716 4.480 -0.000 0.000 0.350 371 M C -2.264 174.016 176.300 -0.032 0.000 1.321 371 M CA -1.050 54.288 55.300 0.063 0.000 1.097 371 M CB 0.421 33.090 32.600 0.116 0.000 1.713 371 M HN -0.096 nan 8.290 nan 0.000 0.455 372 P HA 0.039 nan 4.420 nan 0.000 0.266 372 P C -0.359 176.848 177.300 -0.155 0.000 1.193 372 P CA 0.006 63.062 63.100 -0.072 0.000 0.770 372 P CB 0.043 31.713 31.700 -0.050 0.000 0.836 373 G N 1.195 109.924 108.800 -0.118 0.000 2.444 373 G HA2 0.421 4.381 3.960 -0.000 0.000 0.268 373 G HA3 0.421 4.381 3.960 -0.000 0.000 0.268 373 G C -0.552 174.272 174.900 -0.126 0.000 1.203 373 G CA -0.492 44.514 45.100 -0.158 0.000 0.835 373 G HN 0.367 nan 8.290 nan 0.000 0.543 374 V N 3.116 122.934 119.914 -0.160 0.000 2.439 374 V HA 0.262 4.382 4.120 -0.000 0.000 0.282 374 V C 0.447 176.505 176.094 -0.060 0.000 1.039 374 V CA -0.722 61.511 62.300 -0.112 0.000 0.913 374 V CB 1.450 33.173 31.823 -0.167 0.000 0.983 374 V HN 0.814 nan 8.190 nan 0.000 0.460 375 M N 9.919 129.503 119.600 -0.027 0.000 2.251 375 M HA 0.302 4.782 4.480 -0.000 0.000 0.346 375 M C -2.302 173.920 176.300 -0.129 0.000 1.499 375 M CA -1.381 53.875 55.300 -0.074 0.000 1.128 375 M CB 0.606 33.137 32.600 -0.115 0.000 1.809 375 M HN 0.364 nan 8.290 nan 0.000 0.464 376 P HA 0.139 nan 4.420 nan 0.000 0.275 376 P C -1.295 175.837 177.300 -0.280 0.000 1.227 376 P CA -0.292 62.744 63.100 -0.105 0.000 0.781 376 P CB 0.834 32.545 31.700 0.018 0.000 0.906 377 V N 2.907 122.637 119.914 -0.307 0.000 2.376 377 V HA 0.452 4.572 4.120 -0.000 0.000 0.287 377 V C 0.457 176.241 176.094 -0.516 0.000 1.015 377 V CA -0.825 61.209 62.300 -0.442 0.000 0.834 377 V CB 1.217 32.768 31.823 -0.454 0.000 1.001 377 V HN 0.689 nan 8.190 nan 0.000 0.428 378 A N 3.938 126.392 122.820 -0.610 0.000 2.279 378 A HA 0.776 5.096 4.320 -0.000 0.000 0.306 378 A C 0.145 177.462 177.584 -0.445 0.000 1.300 378 A CA -0.077 51.633 52.037 -0.545 0.000 0.925 378 A CB 0.721 19.275 19.000 -0.742 0.000 1.152 378 A HN 0.820 nan 8.150 nan 0.000 0.544 379 S N 1.793 117.292 115.700 -0.335 0.000 2.556 379 S HA 0.784 5.254 4.470 -0.000 0.000 0.271 379 S C -0.433 174.056 174.600 -0.185 0.000 1.135 379 S CA 0.390 58.418 58.200 -0.287 0.000 0.858 379 S CB 1.442 64.509 63.200 -0.223 0.000 1.114 379 S HN 2.568 nan 8.310 nan 0.000 0.468 380 G N 1.377 110.059 108.800 -0.197 0.000 3.224 380 G HA2 0.436 4.396 3.960 -0.000 0.000 0.684 380 G HA3 0.436 4.396 3.960 -0.000 0.000 0.684 380 G C 0.864 175.614 174.900 -0.250 0.000 1.180 380 G CA 0.273 45.270 45.100 -0.171 0.000 1.099 380 G HN 2.171 nan 8.290 nan 0.000 0.476 381 G N 0.385 109.061 108.800 -0.208 0.000 2.198 381 G HA2 0.007 3.967 3.960 -0.000 0.000 0.260 381 G HA3 0.007 3.967 3.960 -0.000 0.000 0.260 381 G C 0.586 175.460 174.900 -0.044 0.000 1.025 381 G CA 1.016 45.995 45.100 -0.200 0.000 0.769 381 G HN 2.308 nan 8.290 nan 0.000 0.507 382 I N -2.378 118.134 120.570 -0.097 0.000 2.648 382 I HA 0.972 5.142 4.170 -0.000 0.000 0.304 382 I C 0.127 176.424 176.117 0.300 0.000 1.009 382 I CA -1.471 59.820 61.300 -0.015 0.000 1.114 382 I CB 1.872 39.723 38.000 -0.249 0.000 1.293 382 I HN 0.307 nan 8.210 nan 0.000 0.449 383 H N 1.276 120.718 119.070 0.620 0.000 2.943 383 H HA 0.466 5.022 4.556 0.000 0.000 0.323 383 H C 0.716 176.173 175.328 0.215 0.000 1.296 383 H CA -0.417 55.774 56.048 0.237 0.000 1.155 383 H CB 0.547 30.181 29.762 -0.212 0.000 1.882 383 H HN 0.386 nan 8.280 nan 0.000 0.553 384 V N -2.725 117.301 119.914 0.187 0.000 2.313 384 V HA -0.307 3.813 4.120 -0.000 0.000 0.253 384 V C 1.375 177.457 176.094 -0.020 0.000 1.070 384 V CA 2.061 64.325 62.300 -0.059 0.000 1.057 384 V CB -1.311 30.369 31.823 -0.238 0.000 0.653 384 V HN 0.803 nan 8.190 nan 0.000 0.450 385 W N 0.340 121.783 121.300 0.239 0.000 2.525 385 W HA 0.041 4.701 4.660 -0.000 0.000 0.259 385 W C 2.444 178.936 176.519 -0.045 0.000 1.253 385 W CA 1.271 58.658 57.345 0.070 0.000 1.262 385 W CB -0.564 28.958 29.460 0.104 0.000 1.122 385 W HN 0.413 nan 8.180 nan 0.000 0.607 386 H N -1.406 117.785 119.070 0.202 0.000 2.551 386 H HA -0.031 4.525 4.556 -0.000 0.000 0.266 386 H C 2.041 177.461 175.328 0.155 0.000 0.964 386 H CA 0.702 56.819 56.048 0.116 0.000 1.180 386 H CB -0.003 29.765 29.762 0.011 0.000 1.408 386 H HN -0.045 nan 8.280 nan 0.000 0.563 387 M N 1.403 121.156 119.600 0.256 0.000 2.089 387 M HA -0.110 4.370 4.480 -0.000 0.000 0.257 387 M C -1.026 175.374 176.300 0.166 0.000 1.071 387 M CA 1.749 57.169 55.300 0.200 0.000 1.096 387 M CB -0.658 31.992 32.600 0.083 0.000 1.330 387 M HN 0.094 nan 8.290 nan 0.000 0.403 388 P HA -0.101 nan 4.420 nan 0.000 0.215 388 P C 1.140 178.514 177.300 0.122 0.000 1.157 388 P CA 2.275 65.448 63.100 0.122 0.000 0.868 388 P CB -0.321 31.453 31.700 0.123 0.000 0.788 389 A N -0.759 122.148 122.820 0.144 0.000 1.902 389 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 389 A C 2.217 179.868 177.584 0.113 0.000 1.181 389 A CA 1.434 53.541 52.037 0.116 0.000 0.623 389 A CB -1.666 17.417 19.000 0.139 0.000 0.818 389 A HN 0.093 nan 8.150 nan 0.000 0.443 390 L N -0.499 120.834 121.223 0.183 0.000 2.017 390 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 390 L C 2.510 179.546 176.870 0.277 0.000 1.073 390 L CA 1.225 56.229 54.840 0.275 0.000 0.745 390 L CB -0.631 41.595 42.059 0.280 0.000 0.894 390 L HN 0.243 nan 8.230 nan 0.000 0.432 391 V N -0.402 119.627 119.914 0.192 0.000 2.407 391 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 391 V C 2.581 178.739 176.094 0.107 0.000 1.055 391 V CA 1.737 64.130 62.300 0.155 0.000 1.049 391 V CB -0.534 31.360 31.823 0.118 0.000 0.662 391 V HN 0.487 nan 8.190 nan 0.000 0.455 392 E N 0.416 120.658 120.200 0.070 0.000 2.072 392 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 392 E C 2.149 178.723 176.600 -0.044 0.000 0.985 392 E CA 1.447 57.860 56.400 0.021 0.000 0.801 392 E CB -0.083 29.628 29.700 0.018 0.000 0.750 392 E HN 0.608 nan 8.360 nan 0.000 0.452 393 I N -0.331 120.170 120.570 -0.116 0.000 2.163 393 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 393 I C 2.014 177.863 176.117 -0.447 0.000 1.081 393 I CA 1.128 62.207 61.300 -0.368 0.000 1.353 393 I CB -0.242 37.364 38.000 -0.657 0.000 1.054 393 I HN 0.024 nan 8.210 nan 0.000 0.407 394 F N 0.389 120.340 119.950 0.000 0.000 2.530 394 F HA 0.333 4.860 4.527 -0.000 0.000 0.292 394 F C 1.560 177.366 175.800 0.011 0.000 1.109 394 F CA 0.565 58.565 58.000 -0.000 0.000 1.450 394 F CB -0.709 38.287 39.000 -0.006 0.000 1.114 394 F HN 0.161 nan 8.300 nan 0.000 0.560 395 G N 0.734 109.638 108.800 0.174 0.000 2.693 395 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.226 395 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.226 395 G C 0.144 175.121 174.900 0.128 0.000 1.354 395 G CA 0.017 45.189 45.100 0.119 0.000 0.873 395 G HN 0.131 nan 8.290 nan 0.000 0.562 396 D N 0.456 120.913 120.400 0.096 0.000 2.183 396 D HA 0.047 4.687 4.640 -0.000 0.000 0.203 396 D C 0.891 177.235 176.300 0.072 0.000 0.969 396 D CA 1.240 55.290 54.000 0.084 0.000 0.842 396 D CB -0.136 40.712 40.800 0.078 0.000 0.957 396 D HN 0.387 nan 8.370 nan 0.000 0.484 397 D N 0.953 121.399 120.400 0.076 0.000 2.551 397 D HA 0.458 5.098 4.640 -0.000 0.000 0.223 397 D C -0.216 176.102 176.300 0.029 0.000 1.144 397 D CA 0.181 54.214 54.000 0.055 0.000 1.025 397 D CB 0.143 40.980 40.800 0.060 0.000 1.085 397 D HN 0.048 nan 8.370 nan 0.000 0.506 398 A N 0.421 123.229 122.820 -0.019 0.000 2.567 398 A HA 0.489 4.809 4.320 -0.000 0.000 0.291 398 A C -1.353 176.143 177.584 -0.146 0.000 1.048 398 A CA -0.799 51.162 52.037 -0.126 0.000 0.661 398 A CB 1.321 20.217 19.000 -0.173 0.000 1.288 398 A HN 0.389 nan 8.150 nan 0.000 0.424 399 C N 2.011 121.168 119.300 -0.239 0.000 2.319 399 C HA 0.748 5.208 4.460 -0.000 0.000 0.323 399 C C -0.797 174.060 174.990 -0.223 0.000 1.277 399 C CA -0.588 58.337 59.018 -0.154 0.000 1.517 399 C CB -1.127 26.525 27.740 -0.147 0.000 2.206 399 C HN 0.674 nan 8.230 nan 0.000 0.486 400 L N 6.717 127.860 121.223 -0.135 0.000 2.264 400 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 400 L C -0.001 176.725 176.870 -0.239 0.000 1.044 400 L CA -0.050 54.653 54.840 -0.229 0.000 0.807 400 L CB 0.974 43.015 42.059 -0.031 0.000 1.192 400 L HN 0.635 nan 8.230 nan 0.000 0.425 401 Q N 3.641 123.160 119.800 -0.468 0.000 2.316 401 Q HA 0.537 4.877 4.340 -0.000 0.000 0.264 401 Q C -1.479 174.160 176.000 -0.602 0.000 0.987 401 Q CA -0.494 55.105 55.803 -0.341 0.000 0.852 401 Q CB 2.407 31.016 28.738 -0.216 0.000 1.287 401 Q HN 0.404 nan 8.270 nan 0.000 0.448 402 F N 0.810 120.728 119.950 -0.054 0.000 2.532 402 F HA 0.357 4.884 4.527 -0.000 0.000 0.365 402 F C 0.867 176.642 175.800 -0.042 0.000 1.112 402 F CA -0.692 57.275 58.000 -0.055 0.000 1.082 402 F CB 1.294 40.266 39.000 -0.048 0.000 1.319 402 F HN 0.747 nan 8.300 nan 0.000 0.457 403 G N 1.560 110.397 108.800 0.063 0.000 2.624 403 G HA2 0.062 4.022 3.960 -0.000 0.000 0.216 403 G HA3 0.062 4.022 3.960 -0.000 0.000 0.216 403 G C 1.750 176.695 174.900 0.076 0.000 1.274 403 G CA 0.602 45.733 45.100 0.052 0.000 0.856 403 G HN 0.748 nan 8.290 nan 0.000 0.555 404 G N 0.619 109.454 108.800 0.058 0.000 2.448 404 G HA2 0.095 4.055 3.960 -0.000 0.000 0.219 404 G HA3 0.095 4.055 3.960 -0.000 0.000 0.219 404 G C 1.655 176.595 174.900 0.066 0.000 1.127 404 G CA 1.291 46.441 45.100 0.085 0.000 0.766 404 G HN 0.680 nan 8.290 nan 0.000 0.552 405 G N -0.685 108.098 108.800 -0.027 0.000 2.708 405 G HA2 0.130 4.090 3.960 -0.000 0.000 0.210 405 G HA3 0.130 4.090 3.960 -0.000 0.000 0.210 405 G C 1.384 176.354 174.900 0.118 0.000 1.141 405 G CA 1.570 46.563 45.100 -0.178 0.000 0.788 405 G HN 0.413 nan 8.290 nan 0.000 0.531 406 T N -0.002 114.667 114.554 0.190 0.000 3.174 406 T HA 0.096 4.446 4.350 -0.000 0.000 0.252 406 T C 1.851 176.673 174.700 0.204 0.000 0.984 406 T CA -0.179 62.031 62.100 0.184 0.000 1.113 406 T CB -0.022 68.910 68.868 0.107 0.000 1.088 406 T HN 0.047 nan 8.240 nan 0.000 0.442 407 L N 1.697 123.015 121.223 0.158 0.000 2.622 407 L HA 0.288 4.628 4.340 -0.000 0.000 0.233 407 L C 2.106 179.093 176.870 0.195 0.000 1.156 407 L CA 0.735 55.657 54.840 0.136 0.000 0.866 407 L CB -0.200 41.905 42.059 0.077 0.000 0.980 407 L HN 0.370 nan 8.230 nan 0.000 0.448 408 G N -3.113 105.877 108.800 0.315 0.000 3.159 408 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.232 408 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.232 408 G C 0.473 175.574 174.900 0.336 0.000 1.116 408 G CA -0.295 45.038 45.100 0.389 0.000 0.767 408 G HN 0.271 nan 8.290 nan 0.000 0.547 409 H N 2.153 121.356 119.070 0.221 0.000 2.848 409 H HA 0.092 4.648 4.556 0.000 0.000 0.341 409 H C -1.033 174.247 175.328 -0.079 0.000 1.060 409 H CA -1.096 54.937 56.048 -0.024 0.000 1.444 409 H CB 2.078 31.845 29.762 0.009 0.000 1.446 409 H HN 0.016 nan 8.280 nan 0.000 0.583 410 P HA -0.148 nan 4.420 nan 0.000 0.221 410 P C 0.661 178.171 177.300 0.350 0.000 1.145 410 P CA 1.138 64.193 63.100 -0.075 0.000 0.795 410 P CB 0.086 31.621 31.700 -0.275 0.000 0.775 411 W N 0.282 121.768 121.300 0.309 0.000 3.220 411 W HA 0.498 5.158 4.660 -0.000 0.000 0.328 411 W C 1.118 177.686 176.519 0.081 0.000 1.205 411 W CA 0.500 57.951 57.345 0.176 0.000 1.773 411 W CB -0.525 29.032 29.460 0.162 0.000 1.086 411 W HN 0.071 nan 8.180 nan 0.000 0.622 412 G N 0.723 109.703 108.800 0.299 0.000 2.434 412 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.671 412 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.671 412 G C 0.572 175.507 174.900 0.058 0.000 1.280 412 G CA -0.241 44.942 45.100 0.138 0.000 0.975 412 G HN -0.065 nan 8.290 nan 0.000 0.510 413 N N -0.008 118.699 118.700 0.012 0.000 2.106 413 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 413 N C 2.738 178.195 175.510 -0.089 0.000 1.029 413 N CA 2.569 55.601 53.050 -0.030 0.000 0.848 413 N CB -0.706 37.752 38.487 -0.048 0.000 1.007 413 N HN 1.083 nan 8.380 nan 0.000 0.423 414 A N 1.505 124.259 122.820 -0.110 0.000 1.858 414 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 414 A C -0.148 177.353 177.584 -0.140 0.000 1.190 414 A CA 1.447 53.405 52.037 -0.131 0.000 0.617 414 A CB -1.562 17.361 19.000 -0.129 0.000 0.827 414 A HN 0.223 nan 8.150 nan 0.000 0.443 415 P HA -0.065 nan 4.420 nan 0.000 0.217 415 P C 1.709 178.652 177.300 -0.595 0.000 1.150 415 P CA 1.635 64.566 63.100 -0.281 0.000 0.832 415 P CB -0.298 31.316 31.700 -0.144 0.000 0.787 416 G N 0.141 108.605 108.800 -0.560 0.000 2.418 416 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 416 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 416 G C 1.642 176.450 174.900 -0.153 0.000 1.158 416 G CA 0.928 45.843 45.100 -0.309 0.000 0.771 416 G HN 0.298 nan 8.290 nan 0.000 0.545 417 A N 1.248 123.989 122.820 -0.132 0.000 1.877 417 A HA 0.260 4.580 4.320 -0.000 0.000 0.216 417 A C 2.841 180.352 177.584 -0.122 0.000 1.186 417 A CA 2.300 54.275 52.037 -0.103 0.000 0.620 417 A CB -0.883 18.064 19.000 -0.087 0.000 0.822 417 A HN 0.808 nan 8.150 nan 0.000 0.443 418 A N -0.021 122.721 122.820 -0.129 0.000 1.883 418 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 418 A C 2.535 180.044 177.584 -0.124 0.000 1.186 418 A CA 2.390 54.366 52.037 -0.101 0.000 0.624 418 A CB -1.141 17.811 19.000 -0.080 0.000 0.822 418 A HN 1.131 nan 8.150 nan 0.000 0.444 419 A N 0.207 122.926 122.820 -0.168 0.000 1.883 419 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 419 A C 1.981 179.442 177.584 -0.205 0.000 1.186 419 A CA 1.887 53.820 52.037 -0.174 0.000 0.624 419 A CB -0.673 18.264 19.000 -0.107 0.000 0.822 419 A HN 0.583 nan 8.150 nan 0.000 0.444 420 N N -0.703 117.853 118.700 -0.240 0.000 2.142 420 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 420 N C 1.897 177.270 175.510 -0.228 0.000 1.023 420 N CA 1.547 54.373 53.050 -0.373 0.000 0.852 420 N CB -0.400 37.759 38.487 -0.548 0.000 0.998 420 N HN 0.468 nan 8.380 nan 0.000 0.424 421 R N 1.377 121.793 120.500 -0.140 0.000 2.081 421 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 421 R C 1.969 178.245 176.300 -0.039 0.000 1.131 421 R CA 0.941 56.999 56.100 -0.069 0.000 0.960 421 R CB -0.793 29.479 30.300 -0.047 0.000 0.856 421 R HN -0.014 nan 8.270 nan 0.000 0.436 422 V N 0.792 120.676 119.914 -0.050 0.000 2.295 422 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 422 V C 2.358 178.427 176.094 -0.042 0.000 1.049 422 V CA 1.911 64.208 62.300 -0.006 0.000 1.024 422 V CB -0.960 30.811 31.823 -0.087 0.000 0.648 422 V HN 0.535 nan 8.190 nan 0.000 0.447 423 A N -0.106 122.638 122.820 -0.127 0.000 1.908 423 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 423 A C 2.174 179.729 177.584 -0.049 0.000 1.181 423 A CA 2.219 54.178 52.037 -0.131 0.000 0.627 423 A CB -0.623 18.256 19.000 -0.201 0.000 0.818 423 A HN 0.464 nan 8.150 nan 0.000 0.445 424 L N 0.209 121.409 121.223 -0.038 0.000 2.017 424 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 424 L C 2.203 179.096 176.870 0.039 0.000 1.073 424 L CA 2.554 57.405 54.840 0.018 0.000 0.745 424 L CB -0.708 41.366 42.059 0.025 0.000 0.894 424 L HN 0.526 nan 8.230 nan 0.000 0.432 425 E N -0.346 119.879 120.200 0.042 0.000 2.150 425 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 425 E C 2.129 178.779 176.600 0.083 0.000 0.985 425 E CA 0.978 57.416 56.400 0.063 0.000 0.814 425 E CB -0.281 29.463 29.700 0.073 0.000 0.752 425 E HN 0.674 nan 8.360 nan 0.000 0.466 426 A N 1.033 123.912 122.820 0.098 0.000 1.902 426 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 426 A C 2.453 180.085 177.584 0.080 0.000 1.181 426 A CA 1.164 53.273 52.037 0.119 0.000 0.623 426 A CB -0.812 18.252 19.000 0.107 0.000 0.818 426 A HN 0.334 nan 8.150 nan 0.000 0.443 427 C N -1.147 118.188 119.300 0.058 0.000 2.446 427 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 427 C C 3.039 178.066 174.990 0.062 0.000 1.275 427 C CA 1.465 60.519 59.018 0.059 0.000 1.727 427 C CB -1.441 26.335 27.740 0.061 0.000 2.010 427 C HN 0.643 nan 8.230 nan 0.000 0.486 428 T N 0.306 114.898 114.554 0.062 0.000 2.746 428 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 428 T C 1.862 176.594 174.700 0.053 0.000 1.039 428 T CA 1.753 63.889 62.100 0.059 0.000 1.142 428 T CB -0.383 68.519 68.868 0.058 0.000 0.866 428 T HN 0.688 nan 8.240 nan 0.000 0.444 429 Q N 0.764 120.597 119.800 0.055 0.000 2.050 429 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 429 Q C 2.527 178.555 176.000 0.047 0.000 0.980 429 Q CA 1.535 57.367 55.803 0.048 0.000 0.840 429 Q CB -0.343 28.425 28.738 0.051 0.000 0.898 429 Q HN 0.514 nan 8.270 nan 0.000 0.424 430 A N 1.600 124.453 122.820 0.055 0.000 1.883 430 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 430 A C 2.186 179.797 177.584 0.045 0.000 1.186 430 A CA 1.719 53.787 52.037 0.052 0.000 0.624 430 A CB -0.824 18.211 19.000 0.058 0.000 0.822 430 A HN 0.483 nan 8.150 nan 0.000 0.444 431 R N -0.338 120.190 120.500 0.047 0.000 2.073 431 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 431 R C 1.732 178.054 176.300 0.037 0.000 1.134 431 R CA 1.943 58.069 56.100 0.042 0.000 0.952 431 R CB -0.442 29.886 30.300 0.047 0.000 0.850 431 R HN 0.518 nan 8.270 nan 0.000 0.433 432 N N 1.066 119.788 118.700 0.037 0.000 2.205 432 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 432 N C 1.044 176.570 175.510 0.027 0.000 1.015 432 N CA 1.407 54.476 53.050 0.032 0.000 0.862 432 N CB -0.134 38.372 38.487 0.032 0.000 0.986 432 N HN 0.466 nan 8.380 nan 0.000 0.429 433 E N -0.699 119.518 120.200 0.028 0.000 2.511 433 E HA 0.120 4.470 4.350 -0.000 0.000 0.196 433 E C 0.706 177.321 176.600 0.024 0.000 1.066 433 E CA 0.324 56.739 56.400 0.024 0.000 0.871 433 E CB 0.058 29.773 29.700 0.026 0.000 0.863 433 E HN 0.420 nan 8.360 nan 0.000 0.520 434 G N 1.943 110.758 108.800 0.026 0.000 2.144 434 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 434 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 434 G C 0.064 174.979 174.900 0.026 0.000 0.988 434 G CA -0.346 44.768 45.100 0.024 0.000 0.659 434 G HN 0.119 nan 8.290 nan 0.000 0.522 435 R N 0.264 120.782 120.500 0.030 0.000 2.459 435 R HA 0.452 4.792 4.340 -0.000 0.000 0.281 435 R C -0.617 175.704 176.300 0.034 0.000 1.050 435 R CA -0.472 55.648 56.100 0.033 0.000 1.055 435 R CB 0.813 31.136 30.300 0.039 0.000 1.045 435 R HN 0.250 nan 8.270 nan 0.000 0.495 436 D N 2.322 122.742 120.400 0.033 0.000 2.339 436 D HA 0.065 4.705 4.640 -0.000 0.000 0.241 436 D C 0.982 177.306 176.300 0.040 0.000 1.183 436 D CA -0.153 53.866 54.000 0.032 0.000 0.859 436 D CB 0.735 41.551 40.800 0.027 0.000 1.067 436 D HN 0.407 nan 8.370 nan 0.000 0.484 437 L N 3.481 124.730 121.223 0.043 0.000 2.083 437 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 437 L C 2.386 179.289 176.870 0.056 0.000 1.083 437 L CA 1.117 55.989 54.840 0.054 0.000 0.752 437 L CB -0.438 41.656 42.059 0.058 0.000 0.899 437 L HN 0.552 nan 8.230 nan 0.000 0.433 438 A N 0.106 122.952 122.820 0.043 0.000 1.978 438 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 438 A C 2.366 179.976 177.584 0.042 0.000 1.170 438 A CA 1.698 53.759 52.037 0.040 0.000 0.636 438 A CB -0.319 18.696 19.000 0.025 0.000 0.810 438 A HN 0.405 nan 8.150 nan 0.000 0.448 439 R N -1.554 118.969 120.500 0.039 0.000 2.250 439 R HA 0.132 4.472 4.340 -0.000 0.000 0.194 439 R C 1.085 177.412 176.300 0.045 0.000 0.927 439 R CA 0.678 56.800 56.100 0.037 0.000 1.052 439 R CB 0.205 30.521 30.300 0.027 0.000 1.055 439 R HN 0.547 nan 8.270 nan 0.000 0.537 440 E N 0.125 120.355 120.200 0.050 0.000 2.481 440 E HA 0.092 4.442 4.350 -0.000 0.000 0.198 440 E C 1.512 178.156 176.600 0.073 0.000 1.027 440 E CA 0.049 56.483 56.400 0.057 0.000 0.900 440 E CB 0.754 30.483 29.700 0.049 0.000 0.993 440 E HN 0.337 nan 8.360 nan 0.000 0.482 441 G N 1.661 110.510 108.800 0.082 0.000 2.529 441 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 441 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 441 G C 1.517 176.500 174.900 0.138 0.000 1.177 441 G CA 1.000 46.162 45.100 0.103 0.000 0.773 441 G HN 0.399 nan 8.290 nan 0.000 0.573 442 G N 0.733 109.633 108.800 0.167 0.000 2.446 442 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 442 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 442 G C 1.484 176.505 174.900 0.202 0.000 1.168 442 G CA 1.373 46.625 45.100 0.254 0.000 0.771 442 G HN 0.378 nan 8.290 nan 0.000 0.551 443 D N 0.204 120.678 120.400 0.124 0.000 2.178 443 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 443 D C 2.749 179.094 176.300 0.076 0.000 0.974 443 D CA 0.598 54.654 54.000 0.093 0.000 0.841 443 D CB -0.304 40.538 40.800 0.070 0.000 0.953 443 D HN 0.229 nan 8.370 nan 0.000 0.478 444 V N 1.704 121.661 119.914 0.072 0.000 2.295 444 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 444 V C 2.496 178.597 176.094 0.013 0.000 1.049 444 V CA 0.982 63.316 62.300 0.056 0.000 1.024 444 V CB -0.217 31.641 31.823 0.058 0.000 0.648 444 V HN 0.156 nan 8.190 nan 0.000 0.447 445 I N -0.008 120.553 120.570 -0.015 0.000 2.179 445 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 445 I C 2.646 178.659 176.117 -0.173 0.000 1.088 445 I CA 1.679 62.884 61.300 -0.159 0.000 1.357 445 I CB -1.277 36.546 38.000 -0.295 0.000 1.051 445 I HN 0.310 nan 8.210 nan 0.000 0.409 446 R N 0.349 120.830 120.500 -0.031 0.000 2.105 446 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 446 R C 2.503 178.779 176.300 -0.041 0.000 1.135 446 R CA 1.657 57.757 56.100 -0.000 0.000 0.967 446 R CB -0.244 30.117 30.300 0.101 0.000 0.861 446 R HN 0.307 nan 8.270 nan 0.000 0.442 447 S N 0.670 116.367 115.700 -0.005 0.000 2.368 447 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 447 S C 2.069 176.646 174.600 -0.039 0.000 1.030 447 S CA 1.230 59.451 58.200 0.035 0.000 0.999 447 S CB -0.162 63.098 63.200 0.101 0.000 0.844 447 S HN 0.481 nan 8.310 nan 0.000 0.459 448 A N 0.369 123.098 122.820 -0.152 0.000 1.972 448 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 448 A C 2.304 179.324 177.584 -0.941 0.000 1.169 448 A CA 1.340 53.029 52.037 -0.580 0.000 0.635 448 A CB -1.213 17.539 19.000 -0.414 0.000 0.810 448 A HN 0.611 nan 8.150 nan 0.000 0.446 449 C N -0.949 118.051 119.300 -0.499 0.000 2.419 449 C HA -0.037 4.423 4.460 -0.000 0.000 0.281 449 C C 2.622 177.426 174.990 -0.311 0.000 1.336 449 C CA 1.318 60.097 59.018 -0.398 0.000 1.770 449 C CB -0.950 26.645 27.740 -0.242 0.000 1.929 449 C HN 0.555 nan 8.230 nan 0.000 0.509 450 K N 0.783 121.038 120.400 -0.241 0.000 2.097 450 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 450 K C 1.734 178.343 176.600 0.016 0.000 1.049 450 K CA 1.256 57.509 56.287 -0.057 0.000 0.933 450 K CB -0.217 32.325 32.500 0.070 0.000 0.717 450 K HN 0.876 nan 8.250 nan 0.000 0.442 451 W N -2.045 119.255 121.300 -0.001 0.000 3.008 451 W HA 0.448 5.108 4.660 0.000 0.000 0.355 451 W C -0.103 176.420 176.519 0.007 0.000 1.095 451 W CA -0.422 56.925 57.345 0.005 0.000 1.738 451 W CB -0.161 29.300 29.460 0.001 0.000 1.091 451 W HN -0.117 nan 8.180 nan 0.000 0.574 452 S N 3.913 119.359 115.700 -0.423 0.000 2.532 452 S HA 0.313 4.783 4.470 -0.000 0.000 0.256 452 S C -0.903 173.582 174.600 -0.192 0.000 1.298 452 S CA -1.356 56.644 58.200 -0.334 0.000 1.166 452 S CB 1.120 63.881 63.200 -0.733 0.000 1.022 452 S HN -0.204 nan 8.310 nan 0.000 0.480 453 P HA -0.102 nan 4.420 nan 0.000 0.218 453 P C 0.784 178.054 177.300 -0.050 0.000 1.149 453 P CA 1.079 64.227 63.100 0.081 0.000 0.817 453 P CB 0.337 32.211 31.700 0.291 0.000 0.785 454 E N 0.089 120.277 120.200 -0.020 0.000 2.051 454 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 454 E C 2.030 178.505 176.600 -0.208 0.000 0.991 454 E CA 0.750 57.060 56.400 -0.149 0.000 0.799 454 E CB -1.361 28.295 29.700 -0.073 0.000 0.748 454 E HN 0.131 nan 8.360 nan 0.000 0.449 455 L N 0.452 121.530 121.223 -0.242 0.000 2.046 455 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 455 L C 2.026 178.699 176.870 -0.329 0.000 1.077 455 L CA 2.008 56.672 54.840 -0.295 0.000 0.747 455 L CB -0.871 40.956 42.059 -0.387 0.000 0.896 455 L HN 0.116 nan 8.230 nan 0.000 0.432 456 A N -0.399 122.235 122.820 -0.310 0.000 1.908 456 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 456 A C 2.452 179.846 177.584 -0.316 0.000 1.181 456 A CA 1.910 53.788 52.037 -0.266 0.000 0.627 456 A CB -1.168 17.724 19.000 -0.181 0.000 0.818 456 A HN 0.579 nan 8.150 nan 0.000 0.445 457 A N -0.346 122.189 122.820 -0.475 0.000 1.930 457 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 457 A C 2.476 179.620 177.584 -0.733 0.000 1.175 457 A CA 1.928 53.548 52.037 -0.695 0.000 0.627 457 A CB -0.894 17.305 19.000 -1.336 0.000 0.815 457 A HN 1.007 nan 8.150 nan 0.000 0.443 458 A N -0.897 121.557 122.820 -0.609 0.000 1.873 458 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 458 A C 2.293 179.691 177.584 -0.311 0.000 1.186 458 A CA 1.601 53.339 52.037 -0.499 0.000 0.616 458 A CB -1.289 17.667 19.000 -0.074 0.000 0.823 458 A HN 0.584 nan 8.150 nan 0.000 0.442 459 C N -0.895 118.243 119.300 -0.269 0.000 2.413 459 C HA -0.084 4.376 4.460 -0.000 0.000 0.276 459 C C 2.716 177.829 174.990 0.206 0.000 1.248 459 C CA 1.487 60.452 59.018 -0.088 0.000 1.742 459 C CB -1.007 26.565 27.740 -0.281 0.000 2.017 459 C HN 0.766 nan 8.230 nan 0.000 0.481 460 E N 0.909 121.069 120.200 -0.066 0.000 2.077 460 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 460 E C 2.019 178.502 176.600 -0.194 0.000 0.989 460 E CA 1.316 57.659 56.400 -0.094 0.000 0.800 460 E CB -0.275 29.328 29.700 -0.162 0.000 0.746 460 E HN 0.389 nan 8.360 nan 0.000 0.452 461 V N -0.357 119.306 119.914 -0.418 0.000 2.427 461 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 461 V C 1.281 177.051 176.094 -0.539 0.000 1.051 461 V CA 1.514 63.432 62.300 -0.636 0.000 1.048 461 V CB -0.401 30.708 31.823 -1.189 0.000 0.666 461 V HN 0.430 nan 8.190 nan 0.000 0.456 462 W N 0.643 121.853 121.300 -0.150 0.000 2.991 462 W HA 0.258 4.918 4.660 -0.000 0.000 0.391 462 W C 1.925 178.297 176.519 -0.245 0.000 1.054 462 W CA -0.388 56.779 57.345 -0.297 0.000 1.856 462 W CB -0.291 28.765 29.460 -0.674 0.000 1.132 462 W HN 0.399 nan 8.180 nan 0.000 0.601 463 K N 0.634 121.081 120.400 0.077 0.000 2.113 463 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 463 K C 0.777 177.170 176.600 -0.346 0.000 1.047 463 K CA 1.466 57.577 56.287 -0.292 0.000 0.928 463 K CB -0.205 32.163 32.500 -0.220 0.000 0.716 463 K HN -0.024 nan 8.250 nan 0.000 0.446 464 E N 0.727 120.821 120.200 -0.177 0.000 2.474 464 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 464 E C 0.381 176.918 176.600 -0.106 0.000 1.041 464 E CA 0.015 56.324 56.400 -0.152 0.000 0.874 464 E CB 0.223 29.853 29.700 -0.116 0.000 0.914 464 E HN 0.298 nan 8.360 nan 0.000 0.498 465 I N 2.300 122.840 120.570 -0.051 0.000 2.436 465 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 465 I C 0.423 176.538 176.117 -0.003 0.000 1.083 465 I CA 0.219 61.499 61.300 -0.032 0.000 1.372 465 I CB -0.215 37.827 38.000 0.071 0.000 1.408 465 I HN -0.254 nan 8.210 nan 0.000 0.516 466 K N 5.663 125.929 120.400 -0.223 0.000 2.482 466 K HA 0.610 4.930 4.320 -0.000 0.000 0.257 466 K C -1.471 174.884 176.600 -0.409 0.000 0.969 466 K CA -0.616 55.581 56.287 -0.150 0.000 0.842 466 K CB 2.531 34.994 32.500 -0.063 0.000 1.359 466 K HN 0.125 nan 8.250 nan 0.000 0.441 467 F N 1.695 121.731 119.950 0.143 0.000 2.513 467 F HA 0.294 4.821 4.527 -0.000 0.000 0.358 467 F C -0.548 175.290 175.800 0.064 0.000 1.118 467 F CA -0.531 57.559 58.000 0.150 0.000 1.037 467 F CB 1.525 40.651 39.000 0.210 0.000 1.276 467 F HN 0.301 nan 8.300 nan 0.000 0.446 468 E N 4.160 124.316 120.200 -0.073 0.000 2.255 468 E HA 0.532 4.882 4.350 -0.000 0.000 0.256 468 E C -1.342 175.013 176.600 -0.408 0.000 0.887 468 E CA -0.479 55.851 56.400 -0.117 0.000 0.782 468 E CB 1.984 31.610 29.700 -0.123 0.000 1.214 468 E HN 0.303 nan 8.360 nan 0.000 0.417 469 F N 0.256 120.256 119.950 0.084 0.000 2.650 469 F HA 0.225 4.752 4.527 -0.000 0.000 0.320 469 F C 0.179 176.010 175.800 0.051 0.000 1.091 469 F CA -1.202 56.837 58.000 0.065 0.000 0.962 469 F CB 1.342 40.385 39.000 0.072 0.000 1.363 469 F HN 0.260 nan 8.300 nan 0.000 0.482 470 D N 0.708 121.260 120.400 0.254 0.000 2.458 470 D HA 0.131 4.771 4.640 -0.000 0.000 0.243 470 D C -0.491 175.894 176.300 0.141 0.000 1.146 470 D CA 0.466 54.556 54.000 0.150 0.000 0.877 470 D CB 0.782 41.653 40.800 0.119 0.000 1.176 470 D HN 0.405 nan 8.370 nan 0.000 0.461 471 T N 5.649 120.268 114.554 0.109 0.000 2.794 471 T HA 0.124 4.474 4.350 -0.000 0.000 0.296 471 T C 1.413 176.161 174.700 0.081 0.000 0.949 471 T CA -0.710 61.448 62.100 0.096 0.000 1.101 471 T CB 0.776 69.698 68.868 0.089 0.000 0.905 471 T HN 0.301 nan 8.240 nan 0.000 0.516 472 I N 1.737 122.350 120.570 0.071 0.000 2.339 472 I HA 0.020 4.190 4.170 -0.000 0.000 0.245 472 I C 1.416 177.580 176.117 0.079 0.000 1.096 472 I CA 0.862 62.200 61.300 0.063 0.000 1.408 472 I CB -0.617 37.408 38.000 0.042 0.000 1.092 472 I HN 0.589 nan 8.210 nan 0.000 0.423 473 D N 2.669 123.124 120.400 0.091 0.000 2.608 473 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 473 D C 0.034 176.426 176.300 0.153 0.000 1.123 473 D CA 0.117 54.194 54.000 0.129 0.000 1.030 473 D CB -0.259 40.619 40.800 0.131 0.000 1.093 473 D HN 0.036 nan 8.370 nan 0.000 0.497 474 K N 2.283 122.759 120.400 0.126 0.000 2.144 474 K HA 0.215 4.535 4.320 -0.000 0.000 0.270 474 K C 0.410 177.082 176.600 0.119 0.000 1.005 474 K CA -0.946 55.407 56.287 0.109 0.000 0.932 474 K CB 1.282 33.829 32.500 0.078 0.000 1.021 474 K HN 0.270 nan 8.250 nan 0.000 0.462 475 L N 0.000 121.281 121.223 0.097 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 475 L CA 0.000 54.888 54.840 0.080 0.000 0.813 475 L CB 0.000 42.078 42.059 0.033 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502