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 3jz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KLNDSNLFRQ QALINGEWLD ANNGEAIDVT NPANGDKLGS VPKMGADETR DATA SEQUENCE AAIDAANRAL PAWRALTAKE RATILRNWFN LMMEHQDDLA RLMTLEQGKP DATA SEQUENCE LAEAKGEISY AASFIEWFAE EGKRIYGDTI PGHQADKRLI VIKQPIGVTA DATA SEQUENCE AITPWNFPAA MITRKAGPAL AAGCTMVLKP ASQTPFSALA LAELAIRAGV DATA SEQUENCE PAGVFNVVTG SAGAVGNELT SNPLVRKLSF TGSTEIGRQL MEQCAKDIKK DATA SEQUENCE VSLELGGNAP FIVFDDADLD KAVEGALASK FRNAGQTCVC ANRLYVQDGV DATA SEQUENCE YDRFAEKLQQ AMSKLHIGDG LDNGVTIGPL IDEKAVAKVE EHIADALEKG DATA SEQUENCE ARVVCGGKAH ERGGNFFQPT ILVDVPANAK VSKEETFGPL APLFRFKDEA DATA SEQUENCE DVIAQANDTE FGLAAYFYAR DLSRVFRVGE ALEYGIVGIN TGIISNEVAP DATA SEQUENCE FGGIKASGLG REGSKYGIED YLEIKYMCIG L 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.562 176.600 -0.064 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 1 K CB 0.000 32.413 32.500 -0.144 0.000 1.064 2 L N 2.938 124.120 121.223 -0.068 0.000 2.334 2 L HA 0.286 4.626 4.340 -0.001 0.000 0.277 2 L C 1.087 177.954 176.870 -0.005 0.000 1.075 2 L CA -0.475 54.347 54.840 -0.031 0.000 0.804 2 L CB 1.406 43.447 42.059 -0.029 0.000 1.174 2 L HN 0.297 nan 8.230 nan 0.000 0.438 3 N N -0.197 118.515 118.700 0.020 0.000 2.166 3 N HA -0.143 4.596 4.740 -0.001 0.000 0.186 3 N C 0.219 175.757 175.510 0.048 0.000 1.019 3 N CA 1.107 54.178 53.050 0.035 0.000 0.856 3 N CB -0.073 38.445 38.487 0.051 0.000 0.993 3 N HN 0.657 nan 8.380 nan 0.000 0.426 4 D N -0.802 119.634 120.400 0.060 0.000 2.461 4 D HA 0.313 4.952 4.640 -0.001 0.000 0.240 4 D C 0.217 176.522 176.300 0.008 0.000 1.094 4 D CA -0.150 53.876 54.000 0.044 0.000 0.868 4 D CB 1.134 41.969 40.800 0.058 0.000 1.062 4 D HN -0.059 nan 8.370 nan 0.000 0.530 5 S N 2.796 118.497 115.700 0.002 0.000 2.423 5 S HA -0.103 4.366 4.470 -0.001 0.000 0.231 5 S C 1.416 176.013 174.600 -0.005 0.000 1.014 5 S CA 0.606 58.809 58.200 0.004 0.000 0.965 5 S CB 0.021 63.221 63.200 0.000 0.000 0.785 5 S HN 0.486 nan 8.310 nan 0.000 0.495 6 N N 1.292 119.966 118.700 -0.043 0.000 2.571 6 N HA 0.033 4.772 4.740 -0.001 0.000 0.189 6 N C 0.994 176.431 175.510 -0.122 0.000 1.154 6 N CA 0.257 53.247 53.050 -0.100 0.000 0.907 6 N CB -0.191 38.238 38.487 -0.096 0.000 0.977 6 N HN 0.272 nan 8.380 nan 0.000 0.449 7 L N -0.276 120.909 121.223 -0.063 0.000 2.240 7 L HA 0.099 4.439 4.340 -0.001 0.000 0.211 7 L C 0.357 177.243 176.870 0.027 0.000 1.106 7 L CA 0.471 55.293 54.840 -0.031 0.000 0.793 7 L CB -0.949 41.099 42.059 -0.018 0.000 0.927 7 L HN 0.033 nan 8.230 nan 0.000 0.446 8 F N 2.425 122.281 119.950 -0.157 0.000 2.404 8 F HA 0.355 4.882 4.527 -0.001 0.000 0.359 8 F C 0.445 176.099 175.800 -0.243 0.000 1.134 8 F CA -0.581 57.290 58.000 -0.214 0.000 1.160 8 F CB -0.048 38.800 39.000 -0.255 0.000 1.186 8 F HN -0.141 nan 8.300 nan 0.000 0.526 9 R N 5.425 125.567 120.500 -0.598 0.000 2.494 9 R HA 0.260 4.599 4.340 -0.001 0.000 0.305 9 R C -0.293 175.725 176.300 -0.469 0.000 0.959 9 R CA -0.520 55.229 56.100 -0.585 0.000 0.864 9 R CB 1.760 31.768 30.300 -0.486 0.000 1.159 9 R HN 0.734 nan 8.270 nan 0.000 0.446 10 Q N 1.449 121.001 119.800 -0.414 0.000 2.157 10 Q HA 0.222 4.561 4.340 -0.001 0.000 0.229 10 Q C -0.406 175.576 176.000 -0.029 0.000 0.827 10 Q CA 0.005 55.710 55.803 -0.163 0.000 1.055 10 Q CB 1.284 29.885 28.738 -0.230 0.000 1.157 10 Q HN 0.404 nan 8.270 nan 0.000 0.482 11 Q N -0.185 119.626 119.800 0.019 0.000 2.421 11 Q HA 0.683 5.023 4.340 -0.001 0.000 0.280 11 Q C -1.165 175.016 176.000 0.300 0.000 1.085 11 Q CA -0.679 55.212 55.803 0.145 0.000 0.807 11 Q CB 2.286 31.131 28.738 0.179 0.000 1.405 11 Q HN 0.216 nan 8.270 nan 0.000 0.419 12 A N 1.055 123.998 122.820 0.205 0.000 2.287 12 A HA 0.581 4.900 4.320 -0.001 0.000 0.273 12 A C -1.006 176.600 177.584 0.037 0.000 1.091 12 A CA -0.311 51.804 52.037 0.129 0.000 0.817 12 A CB 0.412 19.425 19.000 0.021 0.000 1.069 12 A HN 0.513 nan 8.150 nan 0.000 0.492 13 L N 1.474 122.566 121.223 -0.218 0.000 2.316 13 L HA 0.653 4.992 4.340 -0.001 0.000 0.280 13 L C -1.122 175.505 176.870 -0.405 0.000 1.006 13 L CA 0.106 54.600 54.840 -0.578 0.000 0.836 13 L CB 0.556 42.046 42.059 -0.949 0.000 1.221 13 L HN 0.523 nan 8.230 nan 0.000 0.418 14 I N 5.095 125.466 120.570 -0.332 0.000 2.439 14 I HA 0.337 4.507 4.170 -0.001 0.000 0.285 14 I C 0.107 176.087 176.117 -0.229 0.000 1.021 14 I CA -0.802 60.353 61.300 -0.242 0.000 1.091 14 I CB 1.602 39.508 38.000 -0.157 0.000 1.242 14 I HN 0.702 nan 8.210 nan 0.000 0.439 15 N N 5.007 123.576 118.700 -0.218 0.000 2.727 15 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 15 N C 0.799 176.191 175.510 -0.197 0.000 1.048 15 N CA 1.369 54.312 53.050 -0.178 0.000 0.714 15 N CB -0.701 37.711 38.487 -0.125 0.000 0.959 15 N HN 1.141 nan 8.380 nan 0.000 0.544 16 G N -1.055 107.580 108.800 -0.275 0.000 2.184 16 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.264 16 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.264 16 G C -0.220 174.486 174.900 -0.323 0.000 0.975 16 G CA 0.615 45.543 45.100 -0.286 0.000 0.642 16 G HN 0.786 nan 8.290 nan 0.000 0.536 17 E N -0.376 119.624 120.200 -0.333 0.000 2.158 17 E HA 0.482 4.832 4.350 -0.001 0.000 0.271 17 E C -0.480 175.929 176.600 -0.319 0.000 0.911 17 E CA -1.338 54.916 56.400 -0.244 0.000 0.767 17 E CB 0.715 30.340 29.700 -0.125 0.000 1.120 17 E HN 0.272 nan 8.360 nan 0.000 0.405 18 W N 6.630 127.904 121.300 -0.045 0.000 2.345 18 W HA 0.326 4.986 4.660 -0.000 0.000 0.308 18 W C -0.092 176.403 176.519 -0.040 0.000 1.273 18 W CA -0.505 56.812 57.345 -0.045 0.000 1.243 18 W CB 0.471 29.905 29.460 -0.043 0.000 1.260 18 W HN 0.377 nan 8.180 nan 0.000 0.509 19 L N 0.538 121.860 121.223 0.164 0.000 2.415 19 L HA 0.693 5.032 4.340 -0.001 0.000 0.256 19 L C -0.718 176.195 176.870 0.071 0.000 1.010 19 L CA -1.198 53.692 54.840 0.083 0.000 0.826 19 L CB 2.004 44.075 42.059 0.020 0.000 1.405 19 L HN 0.091 nan 8.230 nan 0.000 0.410 20 D N 1.113 121.540 120.400 0.045 0.000 2.388 20 D HA 0.528 5.167 4.640 -0.001 0.000 0.254 20 D C 0.130 176.440 176.300 0.018 0.000 1.111 20 D CA -0.025 53.994 54.000 0.032 0.000 0.993 20 D CB 1.958 42.772 40.800 0.024 0.000 1.118 20 D HN 0.848 nan 8.370 nan 0.000 0.502 21 A N 1.135 123.963 122.820 0.013 0.000 2.483 21 A HA -0.030 4.290 4.320 -0.001 0.000 0.238 21 A C 1.268 178.854 177.584 0.004 0.000 1.070 21 A CA -0.219 51.822 52.037 0.005 0.000 0.770 21 A CB 0.069 19.072 19.000 0.005 0.000 1.008 21 A HN 0.485 nan 8.150 nan 0.000 0.497 22 N N 1.712 120.411 118.700 -0.001 0.000 2.060 22 N HA -0.215 4.524 4.740 -0.001 0.000 0.195 22 N C 1.210 176.720 175.510 0.001 0.000 1.028 22 N CA 2.075 55.124 53.050 -0.001 0.000 0.861 22 N CB -0.404 38.080 38.487 -0.005 0.000 1.029 22 N HN 0.899 nan 8.380 nan 0.000 0.428 23 N N -0.451 118.250 118.700 0.001 0.000 2.398 23 N HA 0.063 4.802 4.740 -0.001 0.000 0.188 23 N C 1.077 176.589 175.510 0.004 0.000 1.122 23 N CA 0.928 53.979 53.050 0.002 0.000 0.866 23 N CB -0.208 38.280 38.487 0.001 0.000 0.970 23 N HN 0.264 nan 8.380 nan 0.000 0.462 24 G N -0.365 108.439 108.800 0.006 0.000 2.189 24 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.267 24 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.267 24 G C -0.321 174.585 174.900 0.010 0.000 0.975 24 G CA 0.447 45.552 45.100 0.009 0.000 0.644 24 G HN 0.568 nan 8.290 nan 0.000 0.537 25 E N 0.473 120.678 120.200 0.008 0.000 2.398 25 E HA 0.526 4.875 4.350 -0.001 0.000 0.263 25 E C 0.476 177.083 176.600 0.012 0.000 1.046 25 E CA 0.417 56.822 56.400 0.009 0.000 0.908 25 E CB 0.997 30.701 29.700 0.006 0.000 0.963 25 E HN 0.798 nan 8.360 nan 0.000 0.431 26 A N 2.732 125.560 122.820 0.014 0.000 2.469 26 A HA 0.616 4.936 4.320 -0.001 0.000 0.299 26 A C -0.846 176.746 177.584 0.014 0.000 1.098 26 A CA -0.745 51.303 52.037 0.018 0.000 0.737 26 A CB 1.005 20.022 19.000 0.028 0.000 1.312 26 A HN 0.542 nan 8.150 nan 0.000 0.414 27 I N 1.809 122.384 120.570 0.009 0.000 2.339 27 I HA 0.222 4.392 4.170 -0.001 0.000 0.290 27 I C -0.801 175.323 176.117 0.010 0.000 0.994 27 I CA -0.600 60.700 61.300 0.000 0.000 1.191 27 I CB 1.447 39.435 38.000 -0.020 0.000 1.343 27 I HN 0.509 nan 8.210 nan 0.000 0.458 28 D N 5.772 126.185 120.400 0.022 0.000 2.382 28 D HA 0.218 4.857 4.640 -0.001 0.000 0.245 28 D C -0.375 175.944 176.300 0.031 0.000 1.120 28 D CA 0.166 54.194 54.000 0.048 0.000 0.890 28 D CB 1.611 42.438 40.800 0.045 0.000 1.201 28 D HN 0.035 nan 8.370 nan 0.000 0.433 29 V N 2.210 122.172 119.914 0.080 0.000 2.448 29 V HA 0.455 4.574 4.120 -0.001 0.000 0.295 29 V C 0.488 176.659 176.094 0.129 0.000 1.025 29 V CA -0.706 61.629 62.300 0.058 0.000 0.859 29 V CB 1.653 33.456 31.823 -0.034 0.000 0.988 29 V HN 0.709 nan 8.190 nan 0.000 0.431 30 T N 0.525 115.118 114.554 0.066 0.000 2.940 30 T HA 0.450 4.799 4.350 -0.001 0.000 0.288 30 T C -0.274 174.455 174.700 0.048 0.000 1.033 30 T CA -0.830 61.305 62.100 0.058 0.000 1.033 30 T CB 1.731 70.612 68.868 0.022 0.000 1.079 30 T HN 0.471 nan 8.240 nan 0.000 0.496 31 N N 2.568 121.293 118.700 0.042 0.000 2.411 31 N HA 0.232 4.972 4.740 -0.001 0.000 0.259 31 N C -1.501 174.005 175.510 -0.006 0.000 1.103 31 N CA -2.358 50.708 53.050 0.026 0.000 0.954 31 N CB 1.223 39.728 38.487 0.030 0.000 1.085 31 N HN 0.372 nan 8.380 nan 0.000 0.485 32 P HA -0.053 nan 4.420 nan 0.000 0.226 32 P C 0.638 177.854 177.300 -0.140 0.000 1.153 32 P CA 0.635 63.669 63.100 -0.110 0.000 0.777 32 P CB 0.227 31.831 31.700 -0.160 0.000 0.794 33 A N 0.902 123.692 122.820 -0.051 0.000 2.016 33 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 33 A C 1.585 179.293 177.584 0.206 0.000 1.162 33 A CA 1.678 53.771 52.037 0.092 0.000 0.662 33 A CB -0.783 18.320 19.000 0.172 0.000 0.812 33 A HN 0.397 nan 8.150 nan 0.000 0.450 34 N N -4.882 113.877 118.700 0.099 0.000 1.952 34 N HA 0.236 4.976 4.740 -0.001 0.000 0.228 34 N C 0.845 176.388 175.510 0.054 0.000 1.398 34 N CA 1.103 54.209 53.050 0.092 0.000 0.817 34 N CB -0.172 38.359 38.487 0.074 0.000 1.101 34 N HN 0.722 nan 8.380 nan 0.000 0.498 35 G N -0.074 108.746 108.800 0.033 0.000 2.199 35 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.254 35 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.254 35 G C -0.732 174.182 174.900 0.025 0.000 0.982 35 G CA 0.254 45.367 45.100 0.022 0.000 0.632 35 G HN 0.422 nan 8.290 nan 0.000 0.529 36 D N 0.826 121.243 120.400 0.028 0.000 2.472 36 D HA 0.265 4.904 4.640 -0.001 0.000 0.237 36 D C 0.801 177.124 176.300 0.039 0.000 1.141 36 D CA 0.372 54.389 54.000 0.028 0.000 0.875 36 D CB 0.707 41.519 40.800 0.020 0.000 1.192 36 D HN 0.443 nan 8.370 nan 0.000 0.450 37 K N 2.397 122.823 120.400 0.044 0.000 2.379 37 K HA 0.081 4.401 4.320 -0.001 0.000 0.284 37 K C 0.802 177.450 176.600 0.079 0.000 1.044 37 K CA -0.220 56.108 56.287 0.069 0.000 0.974 37 K CB 0.393 32.932 32.500 0.066 0.000 0.962 37 K HN 0.386 nan 8.250 nan 0.000 0.474 38 L N 2.816 124.121 121.223 0.137 0.000 2.253 38 L HA 0.234 4.573 4.340 -0.001 0.000 0.205 38 L C 1.201 178.195 176.870 0.207 0.000 1.078 38 L CA 0.627 55.542 54.840 0.125 0.000 0.805 38 L CB 0.183 42.370 42.059 0.214 0.000 0.963 38 L HN 0.969 nan 8.230 nan 0.000 0.459 39 G N -1.089 107.934 108.800 0.371 0.000 2.360 39 G HA2 0.349 4.308 3.960 -0.001 0.000 0.276 39 G HA3 0.349 4.308 3.960 -0.001 0.000 0.276 39 G C -1.533 173.623 174.900 0.428 0.000 1.256 39 G CA 0.173 45.528 45.100 0.425 0.000 0.890 39 G HN 0.118 nan 8.290 nan 0.000 0.486 40 S N -2.313 113.610 115.700 0.372 0.000 2.720 40 S HA 0.887 5.356 4.470 -0.001 0.000 0.287 40 S C -1.565 173.143 174.600 0.180 0.000 1.168 40 S CA -0.595 57.737 58.200 0.219 0.000 0.832 40 S CB 1.968 65.236 63.200 0.114 0.000 1.166 40 S HN 1.690 nan 8.310 nan 0.000 0.493 41 V N 1.612 121.564 119.914 0.064 0.000 2.969 41 V HA 0.542 4.661 4.120 -0.001 0.000 0.304 41 V C -2.808 173.297 176.094 0.018 0.000 1.192 41 V CA -1.976 60.343 62.300 0.030 0.000 0.962 41 V CB 2.536 34.318 31.823 -0.069 0.000 1.045 41 V HN 0.865 nan 8.190 nan 0.000 0.428 42 P HA 0.072 nan 4.420 nan 0.000 0.265 42 P C -0.916 176.388 177.300 0.006 0.000 1.187 42 P CA 0.050 63.161 63.100 0.018 0.000 0.766 42 P CB 0.315 32.029 31.700 0.023 0.000 0.820 43 K N 4.332 124.735 120.400 0.005 0.000 2.222 43 K HA 0.236 4.555 4.320 -0.001 0.000 0.243 43 K C -0.063 176.537 176.600 -0.000 0.000 1.160 43 K CA -0.107 56.181 56.287 0.001 0.000 1.090 43 K CB -0.448 32.054 32.500 0.002 0.000 1.694 43 K HN 0.457 nan 8.250 nan 0.000 0.361 44 M N 0.679 120.278 119.600 -0.003 0.000 2.227 44 M HA 0.310 4.789 4.480 -0.001 0.000 0.316 44 M C 0.849 177.145 176.300 -0.007 0.000 1.144 44 M CA -0.266 55.031 55.300 -0.006 0.000 1.121 44 M CB 1.431 34.024 32.600 -0.011 0.000 1.440 44 M HN 0.589 nan 8.290 nan 0.000 0.473 45 G N -0.616 108.179 108.800 -0.009 0.000 3.247 45 G HA2 0.600 4.560 3.960 -0.001 0.000 0.226 45 G HA3 0.600 4.560 3.960 -0.001 0.000 0.226 45 G C 0.401 175.293 174.900 -0.012 0.000 1.220 45 G CA 0.038 45.132 45.100 -0.009 0.000 0.875 45 G HN 0.756 nan 8.290 nan 0.000 0.606 46 A N -0.126 122.688 122.820 -0.011 0.000 1.883 46 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 46 A C 1.932 179.506 177.584 -0.015 0.000 1.186 46 A CA 2.600 54.629 52.037 -0.013 0.000 0.624 46 A CB -0.740 18.253 19.000 -0.011 0.000 0.822 46 A HN 0.472 nan 8.150 nan 0.000 0.444 47 D N -0.330 120.061 120.400 -0.014 0.000 2.104 47 D HA -0.128 4.511 4.640 -0.001 0.000 0.194 47 D C 1.960 178.248 176.300 -0.021 0.000 0.994 47 D CA 1.751 55.741 54.000 -0.016 0.000 0.830 47 D CB -0.439 40.353 40.800 -0.013 0.000 0.959 47 D HN 0.594 nan 8.370 nan 0.000 0.452 48 E N -0.092 120.095 120.200 -0.022 0.000 2.072 48 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 48 E C 2.152 178.729 176.600 -0.038 0.000 0.985 48 E CA 1.230 57.612 56.400 -0.030 0.000 0.801 48 E CB -0.384 29.299 29.700 -0.028 0.000 0.750 48 E HN 0.175 nan 8.360 nan 0.000 0.452 49 T N 0.564 115.098 114.554 -0.032 0.000 2.746 49 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 49 T C 1.831 176.511 174.700 -0.033 0.000 1.039 49 T CA 1.412 63.491 62.100 -0.034 0.000 1.142 49 T CB -0.172 68.681 68.868 -0.024 0.000 0.866 49 T HN 0.109 nan 8.240 nan 0.000 0.444 50 R N 0.888 121.372 120.500 -0.027 0.000 2.083 50 R HA -0.066 4.274 4.340 -0.001 0.000 0.237 50 R C 2.637 178.919 176.300 -0.030 0.000 1.137 50 R CA 1.470 57.556 56.100 -0.024 0.000 0.951 50 R CB -0.471 29.818 30.300 -0.019 0.000 0.851 50 R HN 0.388 nan 8.270 nan 0.000 0.434 51 A N 0.539 123.338 122.820 -0.034 0.000 1.933 51 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 51 A C 2.307 179.858 177.584 -0.054 0.000 1.175 51 A CA 1.672 53.684 52.037 -0.041 0.000 0.628 51 A CB -0.660 18.316 19.000 -0.041 0.000 0.814 51 A HN 0.542 nan 8.150 nan 0.000 0.444 52 A N -0.092 122.690 122.820 -0.063 0.000 1.898 52 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 52 A C 2.093 179.636 177.584 -0.069 0.000 1.181 52 A CA 1.442 53.430 52.037 -0.083 0.000 0.620 52 A CB -0.566 18.375 19.000 -0.097 0.000 0.819 52 A HN 0.493 nan 8.150 nan 0.000 0.442 53 I N -0.348 120.193 120.570 -0.048 0.000 2.226 53 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 53 I C 2.252 178.352 176.117 -0.029 0.000 1.100 53 I CA 1.840 63.120 61.300 -0.033 0.000 1.374 53 I CB -0.378 37.609 38.000 -0.021 0.000 1.057 53 I HN 0.359 nan 8.210 nan 0.000 0.413 54 D N 0.895 121.277 120.400 -0.030 0.000 2.117 54 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 54 D C 2.177 178.459 176.300 -0.031 0.000 0.987 54 D CA 1.476 55.460 54.000 -0.025 0.000 0.829 54 D CB 0.086 40.871 40.800 -0.025 0.000 0.961 54 D HN 0.306 nan 8.370 nan 0.000 0.460 55 A N 0.432 123.224 122.820 -0.047 0.000 1.902 55 A HA 0.032 4.351 4.320 -0.001 0.000 0.217 55 A C 2.374 179.923 177.584 -0.058 0.000 1.181 55 A CA 2.122 54.123 52.037 -0.059 0.000 0.623 55 A CB -1.095 17.854 19.000 -0.085 0.000 0.818 55 A HN 0.314 nan 8.150 nan 0.000 0.443 56 A N 0.226 123.011 122.820 -0.058 0.000 1.902 56 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 56 A C 1.989 179.563 177.584 -0.016 0.000 1.181 56 A CA 2.216 54.224 52.037 -0.048 0.000 0.623 56 A CB -0.757 18.219 19.000 -0.040 0.000 0.818 56 A HN 0.612 nan 8.150 nan 0.000 0.443 57 N N -0.507 118.188 118.700 -0.008 0.000 2.142 57 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 57 N C 1.852 177.368 175.510 0.011 0.000 1.023 57 N CA 1.649 54.703 53.050 0.007 0.000 0.852 57 N CB -0.290 38.200 38.487 0.004 0.000 0.998 57 N HN 0.469 nan 8.380 nan 0.000 0.424 58 R N -0.562 119.938 120.500 -0.001 0.000 2.120 58 R HA 0.045 4.384 4.340 -0.001 0.000 0.234 58 R C 1.841 178.148 176.300 0.012 0.000 1.123 58 R CA 1.289 57.390 56.100 0.002 0.000 0.975 58 R CB -0.216 30.078 30.300 -0.009 0.000 0.866 58 R HN 0.269 nan 8.270 nan 0.000 0.446 59 A N 0.401 123.224 122.820 0.006 0.000 2.123 59 A HA -0.034 4.286 4.320 -0.001 0.000 0.214 59 A C 1.854 179.488 177.584 0.082 0.000 1.152 59 A CA 0.306 52.356 52.037 0.021 0.000 0.728 59 A CB -0.159 18.822 19.000 -0.031 0.000 0.814 59 A HN 0.228 nan 8.150 nan 0.000 0.464 60 L N 0.803 122.074 121.223 0.080 0.000 1.994 60 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 60 L C -0.814 176.142 176.870 0.142 0.000 1.071 60 L CA 2.449 57.368 54.840 0.132 0.000 0.745 60 L CB -1.263 40.853 42.059 0.095 0.000 0.892 60 L HN 0.131 nan 8.230 nan 0.000 0.431 61 P HA -0.169 nan 4.420 nan 0.000 0.216 61 P C 1.462 178.807 177.300 0.075 0.000 1.153 61 P CA 2.174 65.315 63.100 0.068 0.000 0.858 61 P CB -0.219 31.508 31.700 0.045 0.000 0.789 62 A N -1.588 121.290 122.820 0.096 0.000 1.968 62 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 62 A C 2.184 179.854 177.584 0.143 0.000 1.169 62 A CA 0.764 52.858 52.037 0.095 0.000 0.638 62 A CB -1.743 17.311 19.000 0.090 0.000 0.812 62 A HN 0.293 nan 8.150 nan 0.000 0.446 63 W N 0.867 122.164 121.300 -0.005 0.000 2.378 63 W HA -0.155 4.504 4.660 -0.001 0.000 0.313 63 W C 2.305 178.823 176.519 -0.002 0.000 1.197 63 W CA 1.574 58.916 57.345 -0.004 0.000 1.304 63 W CB -0.291 29.168 29.460 -0.002 0.000 1.148 63 W HN 0.372 nan 8.180 nan 0.000 0.494 64 R N 0.900 121.417 120.500 0.030 0.000 2.117 64 R HA -0.197 4.143 4.340 -0.001 0.000 0.243 64 R C 2.180 178.410 176.300 -0.116 0.000 1.143 64 R CA 2.130 58.190 56.100 -0.067 0.000 0.968 64 R CB -0.624 29.699 30.300 0.039 0.000 0.863 64 R HN 0.136 nan 8.270 nan 0.000 0.444 65 A N 0.704 123.481 122.820 -0.072 0.000 2.119 65 A HA 0.140 4.460 4.320 -0.001 0.000 0.216 65 A C 0.937 178.458 177.584 -0.104 0.000 1.152 65 A CA 0.038 52.035 52.037 -0.067 0.000 0.708 65 A CB -0.129 18.856 19.000 -0.025 0.000 0.805 65 A HN 0.222 nan 8.150 nan 0.000 0.460 66 L N 1.081 122.202 121.223 -0.170 0.000 2.482 66 L HA 0.110 4.450 4.340 -0.001 0.000 0.273 66 L C 1.342 178.094 176.870 -0.197 0.000 1.228 66 L CA -0.025 54.697 54.840 -0.197 0.000 0.827 66 L CB 0.218 42.091 42.059 -0.310 0.000 1.099 66 L HN 0.429 nan 8.230 nan 0.000 0.494 67 T N -1.097 113.366 114.554 -0.152 0.000 2.860 67 T HA 0.251 4.600 4.350 -0.001 0.000 0.299 67 T C 1.144 175.738 174.700 -0.177 0.000 1.045 67 T CA -0.245 61.774 62.100 -0.135 0.000 1.071 67 T CB 1.316 70.129 68.868 -0.092 0.000 0.985 67 T HN 0.664 nan 8.240 nan 0.000 0.537 68 A N 1.351 124.079 122.820 -0.154 0.000 1.940 68 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 68 A C 2.361 179.866 177.584 -0.131 0.000 1.176 68 A CA 2.022 53.964 52.037 -0.157 0.000 0.631 68 A CB -0.914 18.004 19.000 -0.135 0.000 0.814 68 A HN 0.992 nan 8.150 nan 0.000 0.446 69 K N 0.231 120.570 120.400 -0.102 0.000 2.057 69 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 69 K C 2.022 178.582 176.600 -0.068 0.000 1.050 69 K CA 1.618 57.860 56.287 -0.074 0.000 0.935 69 K CB -0.194 32.273 32.500 -0.055 0.000 0.715 69 K HN 0.777 nan 8.250 nan 0.000 0.439 70 E N 0.149 120.296 120.200 -0.088 0.000 2.150 70 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 70 E C 2.009 178.553 176.600 -0.094 0.000 0.985 70 E CA 0.627 56.982 56.400 -0.074 0.000 0.814 70 E CB -0.184 29.474 29.700 -0.070 0.000 0.752 70 E HN 0.253 nan 8.360 nan 0.000 0.466 71 R N 0.851 121.227 120.500 -0.206 0.000 2.081 71 R HA -0.053 4.286 4.340 -0.001 0.000 0.235 71 R C 2.539 178.834 176.300 -0.009 0.000 1.131 71 R CA 1.342 57.304 56.100 -0.230 0.000 0.960 71 R CB -0.411 29.608 30.300 -0.469 0.000 0.856 71 R HN 0.261 nan 8.270 nan 0.000 0.436 72 A N 0.371 123.171 122.820 -0.033 0.000 1.933 72 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 72 A C 2.148 179.764 177.584 0.052 0.000 1.175 72 A CA 1.938 53.980 52.037 0.007 0.000 0.628 72 A CB -0.752 18.225 19.000 -0.038 0.000 0.814 72 A HN 0.276 nan 8.150 nan 0.000 0.444 73 T N 0.301 114.881 114.554 0.042 0.000 2.708 73 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 73 T C 1.803 176.574 174.700 0.118 0.000 1.037 73 T CA 1.599 63.739 62.100 0.068 0.000 1.146 73 T CB -0.404 68.491 68.868 0.044 0.000 0.865 73 T HN 0.432 nan 8.240 nan 0.000 0.435 74 I N 0.623 121.278 120.570 0.141 0.000 2.179 74 I HA -0.140 4.030 4.170 -0.001 0.000 0.242 74 I C 2.267 178.536 176.117 0.253 0.000 1.088 74 I CA 1.233 62.648 61.300 0.192 0.000 1.357 74 I CB -0.375 37.780 38.000 0.258 0.000 1.051 74 I HN 0.181 nan 8.210 nan 0.000 0.409 75 L N 0.088 121.483 121.223 0.287 0.000 2.046 75 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 75 L C 2.745 179.817 176.870 0.336 0.000 1.077 75 L CA 1.301 56.359 54.840 0.364 0.000 0.747 75 L CB -0.563 41.679 42.059 0.305 0.000 0.896 75 L HN 0.201 nan 8.230 nan 0.000 0.432 76 R N 0.251 120.893 120.500 0.237 0.000 2.096 76 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 76 R C 2.142 178.630 176.300 0.313 0.000 1.127 76 R CA 1.443 57.697 56.100 0.256 0.000 0.968 76 R CB -0.077 30.317 30.300 0.158 0.000 0.861 76 R HN 0.369 nan 8.270 nan 0.000 0.440 77 N N 0.132 118.985 118.700 0.255 0.000 2.104 77 N HA -0.233 4.506 4.740 -0.001 0.000 0.190 77 N C 1.197 176.897 175.510 0.317 0.000 1.024 77 N CA 1.315 54.505 53.050 0.234 0.000 0.853 77 N CB -0.601 37.993 38.487 0.179 0.000 1.008 77 N HN 0.350 nan 8.380 nan 0.000 0.424 78 W N 1.583 122.966 121.300 0.138 0.000 2.355 78 W HA -0.129 4.531 4.660 -0.001 0.000 0.309 78 W C 2.190 178.803 176.519 0.156 0.000 1.206 78 W CA 0.568 57.988 57.345 0.125 0.000 1.284 78 W CB -1.225 28.291 29.460 0.094 0.000 1.145 78 W HN 0.049 nan 8.180 nan 0.000 0.502 79 F N 2.340 122.388 119.950 0.164 0.000 2.069 79 F HA -0.316 4.211 4.527 -0.001 0.000 0.298 79 F C 2.096 177.935 175.800 0.065 0.000 1.113 79 F CA 2.604 60.620 58.000 0.027 0.000 1.214 79 F CB -1.084 37.933 39.000 0.028 0.000 0.978 79 F HN -0.210 nan 8.300 nan 0.000 0.474 80 N N 0.970 119.628 118.700 -0.070 0.000 2.104 80 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 80 N C 2.062 177.511 175.510 -0.101 0.000 1.024 80 N CA 1.815 54.757 53.050 -0.180 0.000 0.853 80 N CB -0.765 37.742 38.487 0.034 0.000 1.008 80 N HN 0.386 nan 8.380 nan 0.000 0.424 81 L N 0.425 121.690 121.223 0.071 0.000 2.046 81 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 81 L C 2.382 179.365 176.870 0.188 0.000 1.077 81 L CA 0.904 55.858 54.840 0.189 0.000 0.747 81 L CB -0.277 41.965 42.059 0.306 0.000 0.896 81 L HN 0.156 nan 8.230 nan 0.000 0.432 82 M N -1.503 118.145 119.600 0.079 0.000 2.108 82 M HA -0.245 4.234 4.480 -0.001 0.000 0.261 82 M C 2.299 178.570 176.300 -0.049 0.000 1.066 82 M CA 1.620 56.936 55.300 0.026 0.000 1.107 82 M CB -0.248 32.312 32.600 -0.067 0.000 1.356 82 M HN 0.243 nan 8.290 nan 0.000 0.406 83 M N -0.474 119.001 119.600 -0.208 0.000 2.200 83 M HA -0.132 4.347 4.480 -0.001 0.000 0.265 83 M C 1.950 178.164 176.300 -0.143 0.000 1.066 83 M CA 1.502 56.672 55.300 -0.216 0.000 1.127 83 M CB -1.345 31.023 32.600 -0.387 0.000 1.379 83 M HN 0.338 nan 8.290 nan 0.000 0.420 84 E N 0.003 120.106 120.200 -0.161 0.000 2.058 84 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 84 E C 1.044 177.462 176.600 -0.303 0.000 0.997 84 E CA 1.118 57.373 56.400 -0.242 0.000 0.801 84 E CB 0.055 29.564 29.700 -0.318 0.000 0.746 84 E HN 0.555 nan 8.360 nan 0.000 0.450 85 H N 0.078 119.146 119.070 -0.003 0.000 2.567 85 H HA 0.054 4.610 4.556 -0.001 0.000 0.294 85 H C 1.509 176.848 175.328 0.017 0.000 1.050 85 H CA 0.117 56.176 56.048 0.018 0.000 1.168 85 H CB 0.384 30.172 29.762 0.044 0.000 1.422 85 H HN 0.387 nan 8.280 nan 0.000 0.562 86 Q N 1.044 120.879 119.800 0.058 0.000 2.077 86 Q HA -0.173 4.167 4.340 -0.001 0.000 0.206 86 Q C 0.944 176.977 176.000 0.056 0.000 0.989 86 Q CA 1.795 57.626 55.803 0.048 0.000 0.853 86 Q CB 0.314 29.058 28.738 0.009 0.000 0.907 86 Q HN 0.345 nan 8.270 nan 0.000 0.418 87 D N 0.441 120.866 120.400 0.042 0.000 2.117 87 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 87 D C 1.514 177.844 176.300 0.050 0.000 0.987 87 D CA 1.248 55.270 54.000 0.038 0.000 0.829 87 D CB -0.331 40.482 40.800 0.022 0.000 0.961 87 D HN 0.317 nan 8.370 nan 0.000 0.460 88 D N 0.131 120.575 120.400 0.073 0.000 2.117 88 D HA -0.058 4.581 4.640 -0.001 0.000 0.198 88 D C 2.379 178.723 176.300 0.073 0.000 0.982 88 D CA 0.345 54.387 54.000 0.070 0.000 0.828 88 D CB -0.249 40.609 40.800 0.097 0.000 0.967 88 D HN 0.210 nan 8.370 nan 0.000 0.464 89 L N 0.547 121.828 121.223 0.098 0.000 2.046 89 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 89 L C 2.526 179.452 176.870 0.094 0.000 1.077 89 L CA 1.077 55.981 54.840 0.106 0.000 0.747 89 L CB -0.432 41.698 42.059 0.118 0.000 0.896 89 L HN -0.024 nan 8.230 nan 0.000 0.432 90 A N 0.189 123.055 122.820 0.077 0.000 1.902 90 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 90 A C 2.433 180.049 177.584 0.054 0.000 1.181 90 A CA 1.890 53.967 52.037 0.067 0.000 0.623 90 A CB -0.594 18.439 19.000 0.055 0.000 0.818 90 A HN 0.353 nan 8.150 nan 0.000 0.443 91 R N -0.969 119.555 120.500 0.041 0.000 2.081 91 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 91 R C 2.028 178.341 176.300 0.022 0.000 1.131 91 R CA 1.650 57.762 56.100 0.021 0.000 0.960 91 R CB -0.430 29.872 30.300 0.002 0.000 0.856 91 R HN 0.399 nan 8.270 nan 0.000 0.436 92 L N 0.984 122.230 121.223 0.039 0.000 2.042 92 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 92 L C 2.442 179.381 176.870 0.114 0.000 1.076 92 L CA 1.959 56.837 54.840 0.064 0.000 0.749 92 L CB -0.414 41.710 42.059 0.108 0.000 0.893 92 L HN 0.340 nan 8.230 nan 0.000 0.432 93 M N -1.929 117.737 119.600 0.110 0.000 2.099 93 M HA -0.206 4.274 4.480 -0.001 0.000 0.262 93 M C 2.058 178.405 176.300 0.079 0.000 1.067 93 M CA 2.182 57.548 55.300 0.111 0.000 1.124 93 M CB -0.270 32.391 32.600 0.102 0.000 1.353 93 M HN 0.224 nan 8.290 nan 0.000 0.410 94 T N 1.742 116.329 114.554 0.056 0.000 2.699 94 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 94 T C 1.720 176.443 174.700 0.039 0.000 1.036 94 T CA 1.766 63.889 62.100 0.038 0.000 1.147 94 T CB -0.441 68.445 68.868 0.029 0.000 0.862 94 T HN 0.394 nan 8.240 nan 0.000 0.446 95 L N 0.766 122.014 121.223 0.042 0.000 2.046 95 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 95 L C 2.804 179.716 176.870 0.070 0.000 1.077 95 L CA 1.753 56.616 54.840 0.038 0.000 0.747 95 L CB -0.507 41.555 42.059 0.005 0.000 0.896 95 L HN 0.522 nan 8.230 nan 0.000 0.432 96 E N -0.249 120.022 120.200 0.118 0.000 2.190 96 E HA -0.220 4.130 4.350 -0.001 0.000 0.191 96 E C 1.967 178.611 176.600 0.073 0.000 0.978 96 E CA 0.811 57.296 56.400 0.141 0.000 0.839 96 E CB -0.038 29.812 29.700 0.249 0.000 0.787 96 E HN 0.511 nan 8.360 nan 0.000 0.473 97 Q N 0.179 120.019 119.800 0.066 0.000 2.378 97 Q HA 0.260 4.599 4.340 -0.001 0.000 0.229 97 Q C 1.479 177.481 176.000 0.004 0.000 0.882 97 Q CA 1.246 57.080 55.803 0.051 0.000 0.936 97 Q CB 0.964 29.763 28.738 0.102 0.000 1.092 97 Q HN 0.291 nan 8.270 nan 0.000 0.535 98 G N 0.899 109.698 108.800 -0.002 0.000 2.259 98 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 98 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 98 G C -0.115 174.775 174.900 -0.016 0.000 1.001 98 G CA -0.046 45.035 45.100 -0.031 0.000 0.627 98 G HN 0.620 nan 8.290 nan 0.000 0.501 99 K N 1.391 121.782 120.400 -0.015 0.000 2.319 99 K HA 0.480 4.799 4.320 -0.001 0.000 0.265 99 K C -2.560 174.045 176.600 0.009 0.000 1.000 99 K CA -1.141 55.137 56.287 -0.015 0.000 0.943 99 K CB 0.471 32.940 32.500 -0.051 0.000 0.950 99 K HN 0.097 nan 8.250 nan 0.000 0.485 100 P HA -0.117 nan 4.420 nan 0.000 0.266 100 P C 0.537 177.851 177.300 0.024 0.000 1.193 100 P CA -0.246 62.870 63.100 0.026 0.000 0.770 100 P CB 0.363 32.080 31.700 0.029 0.000 0.836 101 L N 3.971 125.208 121.223 0.023 0.000 2.079 101 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 101 L C 2.153 179.040 176.870 0.027 0.000 1.081 101 L CA 2.419 57.273 54.840 0.024 0.000 0.752 101 L CB -1.415 40.654 42.059 0.017 0.000 0.896 101 L HN 0.443 nan 8.230 nan 0.000 0.433 102 A N -1.247 121.587 122.820 0.024 0.000 1.933 102 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 102 A C 2.214 179.819 177.584 0.036 0.000 1.175 102 A CA 1.719 53.772 52.037 0.027 0.000 0.628 102 A CB -0.552 18.460 19.000 0.020 0.000 0.814 102 A HN 0.582 nan 8.150 nan 0.000 0.444 103 E N -0.416 119.806 120.200 0.035 0.000 2.077 103 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 103 E C 2.334 178.969 176.600 0.059 0.000 0.989 103 E CA 0.909 57.335 56.400 0.043 0.000 0.800 103 E CB -0.232 29.484 29.700 0.026 0.000 0.746 103 E HN 0.621 nan 8.360 nan 0.000 0.452 104 A N 1.499 124.348 122.820 0.049 0.000 1.898 104 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 104 A C 1.950 179.582 177.584 0.081 0.000 1.181 104 A CA 1.328 53.403 52.037 0.064 0.000 0.620 104 A CB -0.232 18.799 19.000 0.052 0.000 0.819 104 A HN 0.038 nan 8.150 nan 0.000 0.442 105 K N -0.706 119.732 120.400 0.064 0.000 2.057 105 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 105 K C 2.131 178.779 176.600 0.080 0.000 1.049 105 K CA 1.143 57.468 56.287 0.063 0.000 0.931 105 K CB -0.488 32.039 32.500 0.044 0.000 0.714 105 K HN 0.469 nan 8.250 nan 0.000 0.440 106 G N 1.248 110.096 108.800 0.080 0.000 2.440 106 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.218 106 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.218 106 G C 1.354 176.347 174.900 0.154 0.000 1.154 106 G CA 0.951 46.106 45.100 0.093 0.000 0.767 106 G HN 0.410 nan 8.290 nan 0.000 0.552 107 E N -0.078 120.232 120.200 0.184 0.000 2.106 107 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 107 E C 2.482 179.238 176.600 0.261 0.000 0.984 107 E CA 0.589 57.164 56.400 0.292 0.000 0.806 107 E CB -0.067 29.818 29.700 0.308 0.000 0.750 107 E HN 0.314 nan 8.360 nan 0.000 0.458 108 I N 0.931 121.603 120.570 0.171 0.000 2.179 108 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 108 I C 2.598 178.789 176.117 0.123 0.000 1.088 108 I CA 1.099 62.475 61.300 0.127 0.000 1.357 108 I CB -1.536 36.518 38.000 0.090 0.000 1.051 108 I HN 0.147 nan 8.210 nan 0.000 0.409 109 S N -0.053 115.726 115.700 0.132 0.000 2.356 109 S HA -0.251 4.219 4.470 -0.001 0.000 0.223 109 S C 2.216 176.932 174.600 0.194 0.000 1.032 109 S CA 1.335 59.615 58.200 0.135 0.000 1.005 109 S CB -0.487 62.782 63.200 0.114 0.000 0.867 109 S HN 0.467 nan 8.310 nan 0.000 0.449 110 Y N 2.142 122.488 120.300 0.077 0.000 2.145 110 Y HA -0.005 4.544 4.550 -0.001 0.000 0.286 110 Y C 2.362 178.376 175.900 0.190 0.000 1.145 110 Y CA 1.268 59.413 58.100 0.074 0.000 1.148 110 Y CB -1.109 37.396 38.460 0.074 0.000 0.981 110 Y HN 0.274 nan 8.280 nan 0.000 0.507 111 A N 0.903 123.796 122.820 0.121 0.000 1.883 111 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 111 A C 2.475 180.109 177.584 0.084 0.000 1.186 111 A CA 2.365 54.434 52.037 0.053 0.000 0.624 111 A CB -1.651 17.382 19.000 0.054 0.000 0.822 111 A HN 0.661 nan 8.150 nan 0.000 0.444 112 A N 0.257 123.133 122.820 0.093 0.000 1.978 112 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 112 A C 2.477 180.228 177.584 0.278 0.000 1.170 112 A CA 2.405 54.549 52.037 0.178 0.000 0.636 112 A CB -1.023 18.069 19.000 0.155 0.000 0.810 112 A HN 1.130 nan 8.150 nan 0.000 0.448 113 S N -0.984 114.786 115.700 0.118 0.000 2.419 113 S HA -0.138 4.332 4.470 -0.001 0.000 0.233 113 S C 1.651 176.082 174.600 -0.282 0.000 1.016 113 S CA 1.359 59.488 58.200 -0.118 0.000 0.974 113 S CB -0.807 62.267 63.200 -0.210 0.000 0.786 113 S HN 0.404 nan 8.310 nan 0.000 0.492 114 F N 1.782 121.648 119.950 -0.141 0.000 2.186 114 F HA 0.093 4.620 4.527 -0.001 0.000 0.299 114 F C 2.328 178.171 175.800 0.073 0.000 1.090 114 F CA 0.589 58.561 58.000 -0.046 0.000 1.307 114 F CB -0.381 38.581 39.000 -0.063 0.000 1.019 114 F HN 0.186 nan 8.300 nan 0.000 0.489 115 I N 0.274 120.918 120.570 0.124 0.000 2.179 115 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 115 I C 2.415 178.532 176.117 -0.000 0.000 1.088 115 I CA 1.524 62.852 61.300 0.047 0.000 1.357 115 I CB -1.392 36.537 38.000 -0.119 0.000 1.051 115 I HN 0.272 nan 8.210 nan 0.000 0.409 116 E N 0.628 120.685 120.200 -0.239 0.000 2.058 116 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 116 E C 2.350 178.793 176.600 -0.263 0.000 0.997 116 E CA 1.550 57.644 56.400 -0.510 0.000 0.801 116 E CB -0.374 28.570 29.700 -1.259 0.000 0.746 116 E HN 0.567 nan 8.360 nan 0.000 0.450 117 W N 0.542 121.595 121.300 -0.412 0.000 2.335 117 W HA -0.251 4.408 4.660 -0.001 0.000 0.311 117 W C 1.579 177.863 176.519 -0.391 0.000 1.213 117 W CA 1.376 58.446 57.345 -0.460 0.000 1.274 117 W CB -0.579 28.483 29.460 -0.662 0.000 1.148 117 W HN 0.139 nan 8.180 nan 0.000 0.498 118 F N 1.010 120.948 119.950 -0.019 0.000 2.259 118 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 118 F C 2.799 178.512 175.800 -0.145 0.000 1.088 118 F CA 1.438 59.381 58.000 -0.095 0.000 1.358 118 F CB -1.021 38.015 39.000 0.060 0.000 1.040 118 F HN -0.109 nan 8.300 nan 0.000 0.505 119 A N 0.468 123.313 122.820 0.041 0.000 1.917 119 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 119 A C 2.044 179.556 177.584 -0.120 0.000 1.182 119 A CA 2.181 54.212 52.037 -0.010 0.000 0.633 119 A CB -0.758 18.241 19.000 -0.003 0.000 0.819 119 A HN 0.454 nan 8.150 nan 0.000 0.448 120 E N -1.113 118.945 120.200 -0.236 0.000 2.072 120 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 120 E C 2.084 178.454 176.600 -0.384 0.000 0.985 120 E CA 1.121 57.328 56.400 -0.321 0.000 0.801 120 E CB -0.140 29.305 29.700 -0.424 0.000 0.750 120 E HN 0.629 nan 8.360 nan 0.000 0.452 121 E N 0.590 120.491 120.200 -0.499 0.000 2.153 121 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 121 E C 2.016 178.476 176.600 -0.233 0.000 0.988 121 E CA 1.291 57.437 56.400 -0.425 0.000 0.811 121 E CB -0.538 28.940 29.700 -0.369 0.000 0.746 121 E HN 0.292 nan 8.360 nan 0.000 0.466 122 G N 0.168 108.882 108.800 -0.143 0.000 2.462 122 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.220 122 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.220 122 G C 1.327 176.123 174.900 -0.174 0.000 1.121 122 G CA 0.883 45.912 45.100 -0.118 0.000 0.758 122 G HN 0.245 nan 8.290 nan 0.000 0.559 123 K N -0.352 119.928 120.400 -0.201 0.000 2.487 123 K HA 0.169 4.488 4.320 -0.001 0.000 0.192 123 K C 1.307 177.726 176.600 -0.301 0.000 1.027 123 K CA 0.150 56.317 56.287 -0.201 0.000 1.054 123 K CB 0.286 32.692 32.500 -0.158 0.000 0.824 123 K HN 0.168 nan 8.250 nan 0.000 0.510 124 R N 0.383 120.617 120.500 -0.442 0.000 2.642 124 R HA 0.265 4.604 4.340 -0.001 0.000 0.435 124 R C -0.599 175.107 176.300 -0.990 0.000 1.046 124 R CA -0.189 55.379 56.100 -0.887 0.000 1.103 124 R CB 0.515 30.461 30.300 -0.590 0.000 1.425 124 R HN 0.023 nan 8.270 nan 0.000 0.586 125 I N 2.466 122.704 120.570 -0.554 0.000 2.372 125 I HA 0.050 4.219 4.170 -0.001 0.000 0.298 125 I C -0.483 175.474 176.117 -0.268 0.000 1.137 125 I CA -0.077 61.032 61.300 -0.318 0.000 1.314 125 I CB -0.136 37.775 38.000 -0.148 0.000 1.444 125 I HN 0.016 nan 8.210 nan 0.000 0.541 126 Y N 4.653 124.947 120.300 -0.010 0.000 2.327 126 Y HA 0.478 5.028 4.550 -0.001 0.000 0.336 126 Y C 1.055 176.959 175.900 0.007 0.000 1.035 126 Y CA -0.677 57.419 58.100 -0.007 0.000 1.165 126 Y CB 0.920 39.372 38.460 -0.013 0.000 1.181 126 Y HN 0.526 nan 8.280 nan 0.000 0.494 127 G N 1.966 110.869 108.800 0.172 0.000 2.535 127 G HA2 0.396 4.355 3.960 -0.001 0.000 0.282 127 G HA3 0.396 4.355 3.960 -0.001 0.000 0.282 127 G C -0.777 174.184 174.900 0.102 0.000 1.350 127 G CA -0.646 44.522 45.100 0.114 0.000 1.039 127 G HN 0.563 nan 8.290 nan 0.000 0.509 128 D N -1.127 119.318 120.400 0.076 0.000 2.581 128 D HA 0.463 5.102 4.640 -0.001 0.000 0.232 128 D C -0.475 175.858 176.300 0.054 0.000 1.143 128 D CA -0.238 53.794 54.000 0.053 0.000 0.881 128 D CB 1.977 42.803 40.800 0.044 0.000 1.500 128 D HN 0.539 nan 8.370 nan 0.000 0.458 129 T N -1.725 112.852 114.554 0.039 0.000 2.855 129 T HA 0.763 5.113 4.350 -0.001 0.000 0.281 129 T C -0.110 174.612 174.700 0.037 0.000 1.007 129 T CA -0.679 61.448 62.100 0.045 0.000 1.009 129 T CB 0.909 69.798 68.868 0.035 0.000 0.983 129 T HN 0.290 nan 8.240 nan 0.000 0.455 130 I N 2.862 123.460 120.570 0.047 0.000 2.498 130 I HA 0.398 4.568 4.170 -0.001 0.000 0.290 130 I C -2.445 173.699 176.117 0.045 0.000 1.032 130 I CA -2.893 58.427 61.300 0.033 0.000 1.073 130 I CB 2.316 40.325 38.000 0.015 0.000 1.251 130 I HN 0.438 nan 8.210 nan 0.000 0.426 131 P HA 0.056 nan 4.420 nan 0.000 0.264 131 P C 0.168 177.506 177.300 0.063 0.000 1.193 131 P CA -0.034 63.089 63.100 0.037 0.000 0.763 131 P CB 0.414 32.129 31.700 0.024 0.000 0.810 132 G N 1.853 110.693 108.800 0.066 0.000 2.527 132 G HA2 0.065 4.024 3.960 -0.001 0.000 0.248 132 G HA3 0.065 4.024 3.960 -0.001 0.000 0.248 132 G C 0.960 175.919 174.900 0.098 0.000 1.231 132 G CA -0.325 44.836 45.100 0.102 0.000 0.838 132 G HN 0.700 nan 8.290 nan 0.000 0.570 133 H N -0.418 118.669 119.070 0.028 0.000 2.502 133 H HA 0.075 4.631 4.556 -0.001 0.000 0.283 133 H C 0.460 175.800 175.328 0.020 0.000 1.015 133 H CA 0.678 56.739 56.048 0.021 0.000 1.298 133 H CB 0.358 30.134 29.762 0.024 0.000 1.411 133 H HN 0.506 nan 8.280 nan 0.000 0.556 134 Q N -1.042 118.513 119.800 -0.409 0.000 2.421 134 Q HA 0.623 4.962 4.340 -0.001 0.000 0.280 134 Q C 0.460 176.363 176.000 -0.162 0.000 1.085 134 Q CA -0.264 55.387 55.803 -0.254 0.000 0.807 134 Q CB 2.417 30.970 28.738 -0.309 0.000 1.405 134 Q HN 0.133 nan 8.270 nan 0.000 0.419 135 A N 1.235 124.000 122.820 -0.091 0.000 2.024 135 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 135 A C 0.984 178.534 177.584 -0.056 0.000 1.164 135 A CA 2.120 54.123 52.037 -0.057 0.000 0.643 135 A CB -0.300 18.678 19.000 -0.037 0.000 0.806 135 A HN 0.807 nan 8.150 nan 0.000 0.451 136 D N -1.219 119.137 120.400 -0.072 0.000 2.358 136 D HA 0.116 4.755 4.640 -0.001 0.000 0.224 136 D C -0.056 176.206 176.300 -0.064 0.000 1.123 136 D CA 0.034 54.001 54.000 -0.055 0.000 0.833 136 D CB 0.121 40.895 40.800 -0.044 0.000 0.946 136 D HN 0.077 nan 8.370 nan 0.000 0.505 137 K N 0.703 121.046 120.400 -0.094 0.000 2.318 137 K HA 0.502 4.821 4.320 -0.001 0.000 0.249 137 K C -0.091 176.507 176.600 -0.004 0.000 0.942 137 K CA -0.694 55.553 56.287 -0.068 0.000 0.808 137 K CB 2.526 34.909 32.500 -0.196 0.000 1.189 137 K HN -0.066 nan 8.250 nan 0.000 0.428 138 R N 2.069 122.596 120.500 0.045 0.000 2.561 138 R HA 0.527 4.867 4.340 -0.001 0.000 0.297 138 R C -0.563 175.810 176.300 0.122 0.000 0.969 138 R CA -0.771 55.369 56.100 0.067 0.000 0.879 138 R CB 1.191 31.515 30.300 0.040 0.000 1.178 138 R HN 0.518 nan 8.270 nan 0.000 0.445 139 L N 4.465 125.778 121.223 0.150 0.000 2.325 139 L HA 0.649 4.988 4.340 -0.001 0.000 0.281 139 L C -0.147 176.826 176.870 0.172 0.000 1.004 139 L CA -0.635 54.345 54.840 0.232 0.000 0.823 139 L CB 1.384 43.600 42.059 0.261 0.000 1.236 139 L HN 0.419 nan 8.230 nan 0.000 0.415 140 I N 3.382 124.065 120.570 0.188 0.000 2.533 140 I HA 0.469 4.638 4.170 -0.001 0.000 0.290 140 I C -0.678 175.540 176.117 0.168 0.000 1.056 140 I CA -0.865 60.514 61.300 0.132 0.000 1.057 140 I CB 2.685 40.732 38.000 0.078 0.000 1.240 140 I HN 0.201 nan 8.210 nan 0.000 0.423 141 V N 6.544 126.538 119.914 0.133 0.000 2.417 141 V HA 0.540 4.659 4.120 -0.001 0.000 0.291 141 V C -0.064 176.086 176.094 0.092 0.000 1.024 141 V CA -0.543 61.834 62.300 0.128 0.000 0.861 141 V CB 1.717 33.603 31.823 0.104 0.000 0.985 141 V HN 0.587 nan 8.190 nan 0.000 0.436 142 I N 1.770 122.389 120.570 0.081 0.000 2.846 142 I HA 0.748 4.917 4.170 -0.001 0.000 0.307 142 I C -0.698 175.454 176.117 0.058 0.000 1.053 142 I CA -1.007 60.330 61.300 0.061 0.000 1.050 142 I CB 2.341 40.368 38.000 0.044 0.000 1.239 142 I HN 0.398 nan 8.210 nan 0.000 0.439 143 K N 3.750 124.179 120.400 0.047 0.000 2.323 143 K HA 0.538 4.858 4.320 -0.001 0.000 0.259 143 K C -1.201 175.418 176.600 0.032 0.000 0.947 143 K CA -0.583 55.731 56.287 0.045 0.000 0.819 143 K CB 2.156 34.684 32.500 0.047 0.000 1.109 143 K HN 0.591 nan 8.250 nan 0.000 0.429 144 Q N 2.354 122.177 119.800 0.038 0.000 2.413 144 Q HA 0.399 4.739 4.340 -0.001 0.000 0.276 144 Q C -2.517 173.513 176.000 0.049 0.000 1.099 144 Q CA -2.491 53.332 55.803 0.033 0.000 0.814 144 Q CB 2.184 30.940 28.738 0.030 0.000 1.379 144 Q HN 0.348 nan 8.270 nan 0.000 0.436 145 P HA -0.068 nan 4.420 nan 0.000 0.265 145 P C 0.222 177.573 177.300 0.085 0.000 1.193 145 P CA 0.512 63.664 63.100 0.087 0.000 0.765 145 P CB 0.759 32.517 31.700 0.096 0.000 0.823 146 I N 1.331 121.960 120.570 0.099 0.000 2.493 146 I HA -0.100 4.070 4.170 -0.001 0.000 0.254 146 I C 1.167 177.328 176.117 0.072 0.000 1.160 146 I CA 1.988 63.331 61.300 0.072 0.000 1.445 146 I CB -0.351 37.680 38.000 0.052 0.000 1.086 146 I HN 0.738 nan 8.210 nan 0.000 0.433 147 G N -0.475 108.384 108.800 0.098 0.000 2.254 147 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.193 147 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.193 147 G C -0.585 174.374 174.900 0.098 0.000 1.233 147 G CA -0.206 44.948 45.100 0.089 0.000 1.290 147 G HN 0.008 nan 8.290 nan 0.000 0.517 148 V N 2.480 122.437 119.914 0.072 0.000 2.508 148 V HA 0.548 4.667 4.120 -0.001 0.000 0.281 148 V C 1.009 177.148 176.094 0.075 0.000 1.041 148 V CA 0.823 63.161 62.300 0.064 0.000 1.016 148 V CB 0.560 32.404 31.823 0.037 0.000 0.984 148 V HN 1.354 nan 8.190 nan 0.000 0.478 149 T N 2.363 116.976 114.554 0.098 0.000 2.908 149 T HA 0.864 5.214 4.350 -0.001 0.000 0.290 149 T C -0.476 174.287 174.700 0.105 0.000 1.034 149 T CA -0.521 61.653 62.100 0.123 0.000 1.010 149 T CB 2.073 71.082 68.868 0.234 0.000 1.068 149 T HN 0.970 nan 8.240 nan 0.000 0.481 150 A N 1.109 123.987 122.820 0.097 0.000 2.350 150 A HA 0.948 5.267 4.320 -0.001 0.000 0.324 150 A C -0.227 177.430 177.584 0.120 0.000 1.118 150 A CA -0.850 51.239 52.037 0.086 0.000 0.783 150 A CB 1.149 20.182 19.000 0.054 0.000 1.236 150 A HN 1.625 nan 8.150 nan 0.000 0.457 151 A N 1.765 124.658 122.820 0.123 0.000 2.393 151 A HA 0.756 5.076 4.320 -0.001 0.000 0.306 151 A C -0.964 176.700 177.584 0.133 0.000 1.050 151 A CA -0.333 51.789 52.037 0.142 0.000 0.724 151 A CB 0.765 19.860 19.000 0.159 0.000 1.248 151 A HN 0.735 nan 8.150 nan 0.000 0.424 152 I N 2.363 123.036 120.570 0.172 0.000 2.418 152 I HA 0.498 4.667 4.170 -0.001 0.000 0.287 152 I C 0.042 176.221 176.117 0.103 0.000 1.008 152 I CA -0.336 61.086 61.300 0.204 0.000 1.104 152 I CB 2.453 40.681 38.000 0.380 0.000 1.264 152 I HN 0.756 nan 8.210 nan 0.000 0.438 153 T N 3.847 118.434 114.554 0.055 0.000 2.893 153 T HA 0.670 5.019 4.350 -0.001 0.000 0.291 153 T C -2.766 171.914 174.700 -0.033 0.000 1.028 153 T CA -1.982 60.098 62.100 -0.033 0.000 0.995 153 T CB 2.410 71.285 68.868 0.011 0.000 1.051 153 T HN 0.230 nan 8.240 nan 0.000 0.470 154 P HA 0.327 nan 4.420 nan 0.000 0.297 154 P C 0.598 177.840 177.300 -0.097 0.000 1.307 154 P CA -0.805 62.193 63.100 -0.170 0.000 0.773 154 P CB 0.993 32.456 31.700 -0.395 0.000 1.265 155 W N 0.363 121.688 121.300 0.042 0.000 3.114 155 W HA 0.066 4.725 4.660 -0.001 0.000 0.279 155 W C 0.818 177.344 176.519 0.011 0.000 1.277 155 W CA 0.252 57.613 57.345 0.027 0.000 1.630 155 W CB -1.525 27.942 29.460 0.012 0.000 1.087 155 W HN 0.222 nan 8.180 nan 0.000 0.637 156 N N 1.729 120.170 118.700 -0.432 0.000 2.333 156 N HA -0.111 4.629 4.740 -0.001 0.000 0.178 156 N C -0.205 175.003 175.510 -0.503 0.000 1.018 156 N CA 0.537 53.335 53.050 -0.419 0.000 0.882 156 N CB -1.080 36.994 38.487 -0.689 0.000 0.984 156 N HN 0.034 nan 8.380 nan 0.000 0.434 157 F N 0.373 120.274 119.950 -0.081 0.000 2.550 157 F HA 0.447 4.974 4.527 -0.001 0.000 0.348 157 F C -1.812 173.996 175.800 0.012 0.000 1.219 157 F CA -2.130 55.866 58.000 -0.006 0.000 1.203 157 F CB 2.187 41.184 39.000 -0.006 0.000 1.436 157 F HN -0.129 nan 8.300 nan 0.000 0.541 158 P HA -0.109 nan 4.420 nan 0.000 0.225 158 P C 1.127 178.510 177.300 0.138 0.000 1.148 158 P CA 1.065 64.244 63.100 0.132 0.000 0.779 158 P CB 0.435 32.216 31.700 0.134 0.000 0.780 159 A N -0.481 122.428 122.820 0.149 0.000 1.970 159 A HA 0.406 4.725 4.320 -0.001 0.000 0.204 159 A C 2.199 179.819 177.584 0.060 0.000 1.325 159 A CA 0.852 52.959 52.037 0.118 0.000 0.767 159 A CB -1.132 17.943 19.000 0.125 0.000 0.949 159 A HN 0.105 nan 8.150 nan 0.000 0.481 160 A N -0.293 122.584 122.820 0.094 0.000 1.930 160 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 160 A C 2.118 179.581 177.584 -0.203 0.000 1.175 160 A CA 1.792 53.794 52.037 -0.059 0.000 0.627 160 A CB -0.533 18.511 19.000 0.073 0.000 0.815 160 A HN 0.398 nan 8.150 nan 0.000 0.443 161 M N -0.190 119.367 119.600 -0.071 0.000 2.149 161 M HA -0.125 4.354 4.480 -0.001 0.000 0.261 161 M C 1.968 178.211 176.300 -0.096 0.000 1.064 161 M CA 1.202 56.438 55.300 -0.108 0.000 1.102 161 M CB -1.186 31.391 32.600 -0.038 0.000 1.369 161 M HN 0.316 nan 8.290 nan 0.000 0.408 162 I N 0.349 120.901 120.570 -0.029 0.000 2.133 162 I HA -0.215 3.955 4.170 -0.001 0.000 0.238 162 I C 2.688 178.757 176.117 -0.080 0.000 1.074 162 I CA 2.226 63.543 61.300 0.028 0.000 1.342 162 I CB -2.190 35.885 38.000 0.126 0.000 1.053 162 I HN 0.351 nan 8.210 nan 0.000 0.404 163 T N -1.081 113.365 114.554 -0.179 0.000 2.915 163 T HA -0.124 4.225 4.350 -0.001 0.000 0.269 163 T C 2.029 176.569 174.700 -0.267 0.000 1.071 163 T CA 0.766 62.715 62.100 -0.252 0.000 1.132 163 T CB -0.402 68.325 68.868 -0.236 0.000 0.878 163 T HN 0.209 nan 8.240 nan 0.000 0.479 164 R N 0.952 121.158 120.500 -0.490 0.000 2.193 164 R HA 0.088 4.428 4.340 -0.001 0.000 0.229 164 R C 2.335 178.477 176.300 -0.265 0.000 1.110 164 R CA 1.209 56.944 56.100 -0.607 0.000 0.988 164 R CB -0.006 29.822 30.300 -0.786 0.000 0.871 164 R HN 0.499 nan 8.270 nan 0.000 0.458 165 K N -1.280 119.007 120.400 -0.188 0.000 2.286 165 K HA 0.221 4.541 4.320 -0.001 0.000 0.203 165 K C 1.958 178.420 176.600 -0.229 0.000 1.078 165 K CA 0.578 56.799 56.287 -0.110 0.000 0.957 165 K CB 0.142 32.672 32.500 0.049 0.000 1.018 165 K HN 0.002 nan 8.250 nan 0.000 0.484 166 A N 1.747 124.492 122.820 -0.125 0.000 1.933 166 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 166 A C 2.286 179.774 177.584 -0.161 0.000 1.175 166 A CA 1.963 53.932 52.037 -0.114 0.000 0.628 166 A CB -1.343 17.571 19.000 -0.144 0.000 0.814 166 A HN 0.386 nan 8.150 nan 0.000 0.444 167 G N 0.537 109.236 108.800 -0.169 0.000 2.545 167 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 167 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 167 G C 0.011 174.743 174.900 -0.281 0.000 1.218 167 G CA 1.365 46.432 45.100 -0.054 0.000 0.787 167 G HN 0.542 nan 8.290 nan 0.000 0.571 168 P HA -0.005 nan 4.420 nan 0.000 0.217 168 P C 2.065 178.899 177.300 -0.777 0.000 1.151 168 P CA 1.961 64.376 63.100 -1.142 0.000 0.828 168 P CB -0.179 30.634 31.700 -1.478 0.000 0.788 169 A N 0.847 123.080 122.820 -0.979 0.000 1.865 169 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 169 A C 2.457 179.986 177.584 -0.092 0.000 1.191 169 A CA 1.667 53.352 52.037 -0.587 0.000 0.623 169 A CB -1.609 17.169 19.000 -0.370 0.000 0.826 169 A HN 0.102 nan 8.150 nan 0.000 0.444 170 L N -1.069 120.154 121.223 0.001 0.000 2.093 170 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 170 L C 3.031 180.131 176.870 0.383 0.000 1.085 170 L CA 1.139 56.168 54.840 0.314 0.000 0.755 170 L CB -0.823 41.395 42.059 0.266 0.000 0.904 170 L HN 0.472 nan 8.230 nan 0.000 0.435 171 A N 0.268 123.178 122.820 0.150 0.000 2.015 171 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 171 A C 2.463 180.060 177.584 0.021 0.000 1.163 171 A CA 1.416 53.503 52.037 0.084 0.000 0.646 171 A CB -0.413 18.644 19.000 0.095 0.000 0.806 171 A HN 0.385 nan 8.150 nan 0.000 0.448 172 A N -1.795 121.037 122.820 0.020 0.000 2.119 172 A HA 0.358 4.677 4.320 -0.001 0.000 0.217 172 A C 1.903 179.515 177.584 0.046 0.000 1.153 172 A CA 1.475 53.533 52.037 0.036 0.000 0.692 172 A CB -0.774 18.274 19.000 0.080 0.000 0.799 172 A HN 1.851 nan 8.150 nan 0.000 0.458 173 G N -2.521 106.336 108.800 0.095 0.000 2.159 173 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.227 173 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.227 173 G C 0.214 175.309 174.900 0.325 0.000 0.986 173 G CA -0.048 45.096 45.100 0.072 0.000 0.651 173 G HN 0.627 nan 8.290 nan 0.000 0.523 174 C N 1.323 120.814 119.300 0.318 0.000 2.500 174 C HA 0.814 5.273 4.460 -0.001 0.000 0.367 174 C C 1.307 176.437 174.990 0.233 0.000 1.283 174 C CA 0.414 59.589 59.018 0.262 0.000 2.456 174 C CB 0.841 28.708 27.740 0.213 0.000 2.457 174 C HN 0.854 nan 8.230 nan 0.000 0.632 175 T N -0.256 114.370 114.554 0.120 0.000 2.948 175 T HA 0.722 5.071 4.350 -0.001 0.000 0.285 175 T C -0.759 173.965 174.700 0.041 0.000 1.019 175 T CA -0.662 61.433 62.100 -0.008 0.000 1.013 175 T CB 1.450 70.294 68.868 -0.039 0.000 1.117 175 T HN 0.778 nan 8.240 nan 0.000 0.533 176 M N 1.556 121.174 119.600 0.030 0.000 2.378 176 M HA 0.606 5.085 4.480 -0.001 0.000 0.289 176 M C -2.263 174.041 176.300 0.007 0.000 1.136 176 M CA -0.788 54.565 55.300 0.088 0.000 0.917 176 M CB 2.131 34.862 32.600 0.219 0.000 1.669 176 M HN 0.547 nan 8.290 nan 0.000 0.461 177 V N 5.367 125.279 119.914 -0.003 0.000 2.378 177 V HA 0.536 4.655 4.120 -0.001 0.000 0.288 177 V C -0.912 175.163 176.094 -0.031 0.000 1.016 177 V CA -0.639 61.619 62.300 -0.070 0.000 0.840 177 V CB 1.486 33.276 31.823 -0.055 0.000 0.994 177 V HN 0.831 nan 8.190 nan 0.000 0.431 178 L N 4.924 126.090 121.223 -0.095 0.000 2.329 178 L HA 0.629 4.969 4.340 -0.001 0.000 0.279 178 L C -0.170 176.684 176.870 -0.027 0.000 1.014 178 L CA -0.340 54.493 54.840 -0.012 0.000 0.814 178 L CB 1.414 43.498 42.059 0.041 0.000 1.257 178 L HN 0.579 nan 8.230 nan 0.000 0.424 179 K N 7.315 127.732 120.400 0.028 0.000 2.449 179 K HA 0.510 4.829 4.320 -0.001 0.000 0.257 179 K C -2.728 173.908 176.600 0.060 0.000 0.989 179 K CA -1.831 54.475 56.287 0.032 0.000 0.916 179 K CB 1.559 34.084 32.500 0.041 0.000 1.136 179 K HN 0.319 nan 8.250 nan 0.000 0.439 180 P HA 0.143 nan 4.420 nan 0.000 0.278 180 P C -0.780 176.562 177.300 0.070 0.000 1.266 180 P CA -0.524 62.617 63.100 0.069 0.000 0.807 180 P CB 0.859 32.601 31.700 0.070 0.000 1.094 181 A N 1.471 124.346 122.820 0.092 0.000 2.520 181 A HA 0.108 4.428 4.320 -0.001 0.000 0.245 181 A C 1.671 179.295 177.584 0.066 0.000 1.072 181 A CA 0.176 52.288 52.037 0.125 0.000 0.761 181 A CB -0.840 18.296 19.000 0.226 0.000 1.004 181 A HN 0.500 nan 8.150 nan 0.000 0.499 182 S N 1.540 117.268 115.700 0.047 0.000 2.419 182 S HA -0.180 4.290 4.470 -0.001 0.000 0.235 182 S C 1.793 176.363 174.600 -0.051 0.000 1.019 182 S CA 1.914 60.106 58.200 -0.014 0.000 0.982 182 S CB -0.180 63.017 63.200 -0.005 0.000 0.789 182 S HN 0.834 nan 8.310 nan 0.000 0.490 183 Q N 0.311 120.104 119.800 -0.013 0.000 2.311 183 Q HA 0.005 4.344 4.340 -0.001 0.000 0.203 183 Q C 0.704 176.685 176.000 -0.031 0.000 0.954 183 Q CA 1.115 56.889 55.803 -0.047 0.000 0.885 183 Q CB 0.180 28.858 28.738 -0.101 0.000 0.963 183 Q HN 0.604 nan 8.270 nan 0.000 0.471 184 T N -3.098 111.466 114.554 0.016 0.000 3.658 184 T HA 0.264 4.613 4.350 -0.001 0.000 0.245 184 T C -2.543 172.148 174.700 -0.015 0.000 1.292 184 T CA -1.411 60.703 62.100 0.024 0.000 1.598 184 T CB 1.026 69.977 68.868 0.137 0.000 0.861 184 T HN -0.085 nan 8.240 nan 0.000 0.663 185 P HA 0.187 nan 4.420 nan 0.000 0.239 185 P C 1.040 178.329 177.300 -0.018 0.000 1.188 185 P CA -0.004 63.020 63.100 -0.127 0.000 0.794 185 P CB -0.100 31.461 31.700 -0.232 0.000 0.937 186 F N 0.940 120.973 119.950 0.137 0.000 2.186 186 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 186 F C 2.549 178.446 175.800 0.163 0.000 1.090 186 F CA 1.000 59.094 58.000 0.157 0.000 1.307 186 F CB -1.671 37.470 39.000 0.235 0.000 1.019 186 F HN -0.089 nan 8.300 nan 0.000 0.489 187 S N 0.021 115.914 115.700 0.321 0.000 2.368 187 S HA -0.183 4.287 4.470 -0.001 0.000 0.225 187 S C 2.400 177.148 174.600 0.247 0.000 1.030 187 S CA 1.105 59.455 58.200 0.251 0.000 0.999 187 S CB -0.686 62.633 63.200 0.199 0.000 0.844 187 S HN 0.364 nan 8.310 nan 0.000 0.459 188 A N 1.283 124.241 122.820 0.230 0.000 1.902 188 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 188 A C 2.104 179.871 177.584 0.306 0.000 1.181 188 A CA 1.143 53.332 52.037 0.253 0.000 0.623 188 A CB -0.679 18.434 19.000 0.188 0.000 0.818 188 A HN 0.458 nan 8.150 nan 0.000 0.443 189 L N -0.860 120.535 121.223 0.287 0.000 2.093 189 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 189 L C 3.078 180.167 176.870 0.364 0.000 1.085 189 L CA 0.863 55.910 54.840 0.345 0.000 0.755 189 L CB -0.551 41.701 42.059 0.322 0.000 0.904 189 L HN 0.433 nan 8.230 nan 0.000 0.435 190 A N 0.083 123.079 122.820 0.293 0.000 1.877 190 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 190 A C 2.139 179.909 177.584 0.308 0.000 1.186 190 A CA 1.465 53.648 52.037 0.242 0.000 0.620 190 A CB -0.605 18.518 19.000 0.206 0.000 0.822 190 A HN 0.243 nan 8.150 nan 0.000 0.443 191 L N -0.357 121.088 121.223 0.369 0.000 2.079 191 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 191 L C 2.978 180.234 176.870 0.643 0.000 1.081 191 L CA 1.825 56.978 54.840 0.522 0.000 0.752 191 L CB -1.347 40.992 42.059 0.467 0.000 0.896 191 L HN 0.431 nan 8.230 nan 0.000 0.433 192 A N -0.622 122.539 122.820 0.569 0.000 1.908 192 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 192 A C 2.298 180.079 177.584 0.328 0.000 1.181 192 A CA 1.777 54.088 52.037 0.457 0.000 0.627 192 A CB -0.536 18.637 19.000 0.289 0.000 0.818 192 A HN 0.444 nan 8.150 nan 0.000 0.445 193 E N 0.429 120.908 120.200 0.464 0.000 2.058 193 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 193 E C 1.763 178.491 176.600 0.214 0.000 0.997 193 E CA 1.584 58.237 56.400 0.421 0.000 0.801 193 E CB -0.502 29.355 29.700 0.262 0.000 0.746 193 E HN 0.583 nan 8.360 nan 0.000 0.450 194 L N -0.082 121.273 121.223 0.221 0.000 2.201 194 L HA -0.033 4.306 4.340 -0.001 0.000 0.212 194 L C 2.520 179.379 176.870 -0.018 0.000 1.105 194 L CA 0.776 55.736 54.840 0.200 0.000 0.775 194 L CB -0.594 41.698 42.059 0.388 0.000 0.913 194 L HN 0.251 nan 8.230 nan 0.000 0.440 195 A N 0.685 123.306 122.820 -0.331 0.000 1.877 195 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 195 A C 2.142 179.497 177.584 -0.381 0.000 1.186 195 A CA 1.368 52.873 52.037 -0.887 0.000 0.620 195 A CB -0.437 17.922 19.000 -1.068 0.000 0.822 195 A HN 0.235 nan 8.150 nan 0.000 0.443 196 I N 0.048 120.519 120.570 -0.164 0.000 2.118 196 I HA -0.258 3.911 4.170 -0.001 0.000 0.241 196 I C 2.523 178.620 176.117 -0.034 0.000 1.070 196 I CA 1.698 62.952 61.300 -0.077 0.000 1.327 196 I CB -1.532 36.483 38.000 0.026 0.000 1.034 196 I HN 0.366 nan 8.210 nan 0.000 0.405 197 R N 0.656 121.161 120.500 0.010 0.000 2.120 197 R HA -0.071 4.268 4.340 -0.001 0.000 0.234 197 R C 2.202 178.526 176.300 0.040 0.000 1.123 197 R CA 1.355 57.481 56.100 0.043 0.000 0.975 197 R CB -0.377 29.969 30.300 0.077 0.000 0.866 197 R HN 0.389 nan 8.270 nan 0.000 0.446 198 A N 0.054 122.877 122.820 0.006 0.000 2.119 198 A HA 0.112 4.432 4.320 -0.001 0.000 0.217 198 A C 1.536 179.137 177.584 0.027 0.000 1.153 198 A CA 1.148 53.208 52.037 0.039 0.000 0.692 198 A CB -0.109 18.911 19.000 0.034 0.000 0.799 198 A HN 0.479 nan 8.150 nan 0.000 0.458 199 G N -2.026 106.766 108.800 -0.014 0.000 2.148 199 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.203 199 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.203 199 G C 0.108 175.000 174.900 -0.014 0.000 0.993 199 G CA -0.056 45.049 45.100 0.008 0.000 0.661 199 G HN 0.740 nan 8.290 nan 0.000 0.518 200 V N 2.460 122.295 119.914 -0.131 0.000 2.450 200 V HA 0.273 4.392 4.120 -0.001 0.000 0.281 200 V C -0.918 175.055 176.094 -0.202 0.000 1.019 200 V CA -0.540 61.614 62.300 -0.244 0.000 1.062 200 V CB 0.711 32.251 31.823 -0.472 0.000 0.979 200 V HN 0.225 nan 8.190 nan 0.000 0.477 201 P HA 0.198 nan 4.420 nan 0.000 0.270 201 P C -0.235 176.969 177.300 -0.159 0.000 1.223 201 P CA -0.225 62.816 63.100 -0.099 0.000 0.785 201 P CB 0.460 32.160 31.700 0.000 0.000 0.923 202 A N 1.901 124.648 122.820 -0.121 0.000 2.567 202 A HA 0.383 4.702 4.320 -0.001 0.000 0.240 202 A C 1.539 179.036 177.584 -0.146 0.000 1.053 202 A CA 0.907 52.858 52.037 -0.144 0.000 0.755 202 A CB -1.545 17.388 19.000 -0.112 0.000 0.978 202 A HN 0.891 nan 8.150 nan 0.000 0.507 203 G N 1.066 109.759 108.800 -0.179 0.000 2.217 203 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.246 203 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.246 203 G C 0.907 175.700 174.900 -0.178 0.000 0.990 203 G CA 0.538 45.542 45.100 -0.159 0.000 0.627 203 G HN 1.214 nan 8.290 nan 0.000 0.522 204 V N -0.495 119.271 119.914 -0.247 0.000 2.488 204 V HA 0.356 4.475 4.120 -0.001 0.000 0.246 204 V C 0.910 176.863 176.094 -0.235 0.000 1.046 204 V CA 2.007 64.083 62.300 -0.374 0.000 1.053 204 V CB -0.138 31.220 31.823 -0.774 0.000 0.679 204 V HN 0.525 nan 8.190 nan 0.000 0.458 205 F N 1.851 121.578 119.950 -0.371 0.000 2.553 205 F HA 0.518 5.045 4.527 -0.001 0.000 0.335 205 F C -0.523 175.139 175.800 -0.230 0.000 1.148 205 F CA -1.301 56.531 58.000 -0.279 0.000 0.963 205 F CB 0.924 39.726 39.000 -0.330 0.000 1.217 205 F HN 0.024 nan 8.300 nan 0.000 0.441 206 N N 5.103 123.420 118.700 -0.639 0.000 2.314 206 N HA 0.588 5.328 4.740 -0.001 0.000 0.304 206 N C -1.663 173.447 175.510 -0.667 0.000 1.073 206 N CA -0.656 52.053 53.050 -0.569 0.000 0.822 206 N CB 2.966 41.262 38.487 -0.317 0.000 1.280 206 N HN 0.268 nan 8.380 nan 0.000 0.489 207 V N 1.914 121.517 119.914 -0.519 0.000 2.376 207 V HA 0.296 4.416 4.120 -0.001 0.000 0.287 207 V C -0.164 175.823 176.094 -0.178 0.000 1.015 207 V CA -0.741 61.355 62.300 -0.339 0.000 0.834 207 V CB 1.664 33.331 31.823 -0.260 0.000 1.001 207 V HN 0.361 nan 8.190 nan 0.000 0.428 208 V N 4.484 124.324 119.914 -0.122 0.000 2.384 208 V HA 0.522 4.641 4.120 -0.001 0.000 0.287 208 V C 0.496 176.571 176.094 -0.031 0.000 1.020 208 V CA -0.391 61.867 62.300 -0.070 0.000 0.850 208 V CB 2.016 33.800 31.823 -0.065 0.000 0.987 208 V HN 0.982 nan 8.190 nan 0.000 0.436 209 T N 1.710 116.254 114.554 -0.016 0.000 2.902 209 T HA 0.916 5.265 4.350 -0.001 0.000 0.283 209 T C 0.152 174.848 174.700 -0.006 0.000 1.009 209 T CA -0.035 62.060 62.100 -0.008 0.000 1.051 209 T CB 1.907 70.770 68.868 -0.009 0.000 0.999 209 T HN 1.263 nan 8.240 nan 0.000 0.474 210 G N 0.340 109.139 108.800 -0.002 0.000 2.321 210 G HA2 0.439 4.398 3.960 -0.001 0.000 0.296 210 G HA3 0.439 4.398 3.960 -0.001 0.000 0.296 210 G C -1.235 173.670 174.900 0.007 0.000 1.287 210 G CA -0.991 44.109 45.100 0.000 0.000 0.846 210 G HN 0.733 nan 8.290 nan 0.000 0.508 211 S N 0.891 116.595 115.700 0.007 0.000 2.416 211 S HA 0.518 4.987 4.470 -0.001 0.000 0.287 211 S C 1.425 176.035 174.600 0.016 0.000 1.139 211 S CA 0.918 59.125 58.200 0.011 0.000 1.058 211 S CB 0.559 63.763 63.200 0.006 0.000 0.967 211 S HN 2.023 nan 8.310 nan 0.000 0.495 212 A N 4.831 127.669 122.820 0.030 0.000 2.649 212 A HA -0.342 3.978 4.320 -0.001 0.000 0.287 212 A C 2.166 179.759 177.584 0.014 0.000 3.583 212 A CA 2.498 54.556 52.037 0.035 0.000 0.999 212 A CB -1.927 17.095 19.000 0.036 0.000 0.544 212 A HN 1.058 nan 8.150 nan 0.000 0.393 213 G N -1.989 106.812 108.800 0.003 0.000 2.442 213 G HA2 0.074 4.034 3.960 -0.001 0.000 0.219 213 G HA3 0.074 4.034 3.960 -0.001 0.000 0.219 213 G C 1.870 176.765 174.900 -0.008 0.000 1.141 213 G CA 2.801 47.895 45.100 -0.009 0.000 0.763 213 G HN 1.714 nan 8.290 nan 0.000 0.554 214 A N 0.194 123.011 122.820 -0.004 0.000 1.859 214 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 214 A C 2.641 180.221 177.584 -0.006 0.000 1.198 214 A CA 2.334 54.368 52.037 -0.005 0.000 0.629 214 A CB -0.872 18.126 19.000 -0.003 0.000 0.830 214 A HN 0.314 nan 8.150 nan 0.000 0.446 215 V N -0.240 119.672 119.914 -0.003 0.000 2.307 215 V HA -0.118 4.001 4.120 -0.001 0.000 0.245 215 V C 2.853 178.945 176.094 -0.004 0.000 1.045 215 V CA 1.897 64.195 62.300 -0.004 0.000 1.024 215 V CB -1.589 30.235 31.823 0.001 0.000 0.651 215 V HN 0.636 nan 8.190 nan 0.000 0.449 216 G N 0.346 109.144 108.800 -0.002 0.000 2.440 216 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.218 216 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.218 216 G C 1.415 176.302 174.900 -0.022 0.000 1.154 216 G CA 1.039 46.132 45.100 -0.011 0.000 0.767 216 G HN 0.514 nan 8.290 nan 0.000 0.552 217 N N 0.533 119.220 118.700 -0.022 0.000 2.149 217 N HA -0.082 4.658 4.740 -0.001 0.000 0.188 217 N C 2.068 177.567 175.510 -0.018 0.000 1.019 217 N CA 1.386 54.423 53.050 -0.023 0.000 0.857 217 N CB -0.258 38.217 38.487 -0.019 0.000 0.997 217 N HN 0.435 nan 8.380 nan 0.000 0.426 218 E N 0.873 121.064 120.200 -0.015 0.000 2.072 218 E HA 0.031 4.381 4.350 -0.001 0.000 0.190 218 E C 1.991 178.584 176.600 -0.012 0.000 0.982 218 E CA 0.620 57.012 56.400 -0.013 0.000 0.803 218 E CB -0.301 29.391 29.700 -0.013 0.000 0.755 218 E HN 0.278 nan 8.360 nan 0.000 0.453 219 L N 0.391 121.608 121.223 -0.010 0.000 2.042 219 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 219 L C 2.543 179.409 176.870 -0.007 0.000 1.076 219 L CA 1.922 56.759 54.840 -0.004 0.000 0.749 219 L CB -0.878 41.184 42.059 0.005 0.000 0.893 219 L HN 0.353 nan 8.230 nan 0.000 0.432 220 T N -4.776 109.769 114.554 -0.016 0.000 3.067 220 T HA -0.042 4.307 4.350 -0.001 0.000 0.261 220 T C 1.764 176.454 174.700 -0.018 0.000 1.110 220 T CA 0.791 62.878 62.100 -0.021 0.000 1.113 220 T CB -0.051 68.795 68.868 -0.036 0.000 0.917 220 T HN 0.393 nan 8.240 nan 0.000 0.499 221 S N 0.336 116.027 115.700 -0.016 0.000 2.511 221 S HA 0.189 4.658 4.470 -0.001 0.000 0.214 221 S C 0.751 175.345 174.600 -0.010 0.000 0.997 221 S CA -0.582 57.610 58.200 -0.014 0.000 0.908 221 S CB -0.477 62.715 63.200 -0.015 0.000 0.803 221 S HN 0.368 nan 8.310 nan 0.000 0.504 222 N N 3.746 122.441 118.700 -0.009 0.000 2.401 222 N HA 0.242 4.982 4.740 -0.001 0.000 0.255 222 N C -1.892 173.615 175.510 -0.004 0.000 1.110 222 N CA -1.672 51.374 53.050 -0.007 0.000 0.949 222 N CB 1.548 40.031 38.487 -0.007 0.000 1.110 222 N HN 0.143 nan 8.380 nan 0.000 0.490 223 P HA -0.071 nan 4.420 nan 0.000 0.230 223 P C 1.439 178.741 177.300 0.003 0.000 1.158 223 P CA 0.638 63.738 63.100 -0.001 0.000 0.769 223 P CB 0.475 32.175 31.700 -0.001 0.000 0.807 224 L N -0.882 120.343 121.223 0.003 0.000 2.217 224 L HA -0.019 4.321 4.340 -0.001 0.000 0.211 224 L C 0.923 177.800 176.870 0.012 0.000 1.107 224 L CA 0.521 55.365 54.840 0.007 0.000 0.783 224 L CB -0.391 41.671 42.059 0.004 0.000 0.919 224 L HN -0.212 nan 8.230 nan 0.000 0.442 225 V N 0.915 120.835 119.914 0.009 0.000 2.439 225 V HA 0.039 4.158 4.120 -0.001 0.000 0.271 225 V C 1.157 177.259 176.094 0.013 0.000 1.040 225 V CA 0.234 62.543 62.300 0.015 0.000 1.002 225 V CB 0.936 32.766 31.823 0.012 0.000 1.000 225 V HN 0.314 nan 8.190 nan 0.000 0.477 226 R N 2.723 123.235 120.500 0.020 0.000 2.308 226 R HA 0.208 4.547 4.340 -0.001 0.000 0.202 226 R C 0.333 176.633 176.300 0.000 0.000 0.898 226 R CA -0.056 56.051 56.100 0.012 0.000 1.046 226 R CB 0.487 30.799 30.300 0.021 0.000 1.026 226 R HN 0.578 nan 8.270 nan 0.000 0.512 227 K N 0.844 121.246 120.400 0.002 0.000 2.550 227 K HA 0.287 4.606 4.320 -0.001 0.000 0.252 227 K C -2.097 174.499 176.600 -0.007 0.000 0.943 227 K CA -0.700 55.569 56.287 -0.030 0.000 0.806 227 K CB 1.615 34.076 32.500 -0.065 0.000 1.289 227 K HN -0.063 nan 8.250 nan 0.000 0.435 228 L N 2.395 123.607 121.223 -0.018 0.000 2.362 228 L HA 0.709 5.049 4.340 -0.001 0.000 0.275 228 L C -1.315 175.571 176.870 0.026 0.000 0.998 228 L CA 0.018 54.872 54.840 0.023 0.000 0.820 228 L CB 2.267 44.340 42.059 0.024 0.000 1.270 228 L HN 0.679 nan 8.230 nan 0.000 0.415 229 S N 4.478 120.229 115.700 0.084 0.000 2.519 229 S HA 0.715 5.185 4.470 -0.001 0.000 0.309 229 S C -1.301 173.415 174.600 0.192 0.000 1.100 229 S CA -0.425 57.841 58.200 0.110 0.000 1.059 229 S CB 0.571 63.850 63.200 0.131 0.000 1.008 229 S HN 0.518 nan 8.310 nan 0.000 0.478 230 F N 3.419 123.379 119.950 0.016 0.000 2.556 230 F HA 0.665 5.192 4.527 -0.001 0.000 0.314 230 F C -0.654 175.150 175.800 0.007 0.000 1.106 230 F CA -0.201 57.807 58.000 0.013 0.000 0.911 230 F CB 2.096 41.100 39.000 0.007 0.000 1.190 230 F HN 0.445 nan 8.300 nan 0.000 0.448 231 T N 4.449 118.482 114.554 -0.868 0.000 2.812 231 T HA 0.816 5.165 4.350 -0.001 0.000 0.282 231 T C -0.133 173.787 174.700 -1.301 0.000 0.990 231 T CA -0.165 61.440 62.100 -0.825 0.000 0.960 231 T CB 1.225 69.864 68.868 -0.382 0.000 0.948 231 T HN 1.139 nan 8.240 nan 0.000 0.438 232 G N 1.819 110.057 108.800 -0.936 0.000 2.452 232 G HA2 0.414 4.374 3.960 -0.001 0.000 0.224 232 G HA3 0.414 4.374 3.960 -0.001 0.000 0.224 232 G C -0.554 174.302 174.900 -0.073 0.000 1.208 232 G CA -0.263 44.541 45.100 -0.493 0.000 0.946 232 G HN 0.962 nan 8.290 nan 0.000 0.481 233 S N -0.329 115.447 115.700 0.126 0.000 2.585 233 S HA 0.420 4.889 4.470 -0.001 0.000 0.273 233 S C 1.426 176.138 174.600 0.185 0.000 1.339 233 S CA 1.109 59.360 58.200 0.086 0.000 1.028 233 S CB 1.240 64.481 63.200 0.068 0.000 0.906 233 S HN 0.921 nan 8.310 nan 0.000 0.528 234 T N 1.422 116.047 114.554 0.119 0.000 2.720 234 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 234 T C 1.657 176.426 174.700 0.115 0.000 1.037 234 T CA 1.843 64.035 62.100 0.155 0.000 1.144 234 T CB -0.526 68.478 68.868 0.226 0.000 0.864 234 T HN 0.802 nan 8.240 nan 0.000 0.444 235 E N 0.919 121.173 120.200 0.090 0.000 2.077 235 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 235 E C 1.947 178.548 176.600 0.001 0.000 0.989 235 E CA 0.805 57.233 56.400 0.047 0.000 0.800 235 E CB -0.401 29.325 29.700 0.044 0.000 0.746 235 E HN 0.312 nan 8.360 nan 0.000 0.452 236 I N 0.125 120.693 120.570 -0.004 0.000 2.353 236 I HA -0.039 4.131 4.170 -0.001 0.000 0.248 236 I C 2.268 178.184 176.117 -0.336 0.000 1.119 236 I CA 1.274 62.483 61.300 -0.151 0.000 1.417 236 I CB -1.670 36.258 38.000 -0.119 0.000 1.078 236 I HN 0.221 nan 8.210 nan 0.000 0.421 237 G N 1.117 109.821 108.800 -0.160 0.000 2.446 237 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 237 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 237 G C 1.894 176.747 174.900 -0.078 0.000 1.168 237 G CA 0.519 45.566 45.100 -0.089 0.000 0.771 237 G HN 0.303 nan 8.290 nan 0.000 0.551 238 R N 0.043 120.524 120.500 -0.031 0.000 2.094 238 R HA -0.120 4.219 4.340 -0.001 0.000 0.239 238 R C 2.902 179.166 176.300 -0.060 0.000 1.137 238 R CA 1.860 57.943 56.100 -0.028 0.000 0.943 238 R CB -0.442 29.854 30.300 -0.006 0.000 0.850 238 R HN 0.483 nan 8.270 nan 0.000 0.433 239 Q N 0.407 120.155 119.800 -0.086 0.000 2.084 239 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 239 Q C 2.293 178.222 176.000 -0.118 0.000 0.978 239 Q CA 1.202 56.950 55.803 -0.092 0.000 0.844 239 Q CB -0.116 28.566 28.738 -0.094 0.000 0.898 239 Q HN 0.359 nan 8.270 nan 0.000 0.426 240 L N 0.073 121.183 121.223 -0.189 0.000 2.056 240 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 240 L C 2.571 179.375 176.870 -0.109 0.000 1.078 240 L CA 0.949 55.675 54.840 -0.190 0.000 0.749 240 L CB -0.336 41.521 42.059 -0.336 0.000 0.901 240 L HN 0.355 nan 8.230 nan 0.000 0.433 241 M N -0.091 119.457 119.600 -0.086 0.000 2.117 241 M HA -0.227 4.252 4.480 -0.001 0.000 0.262 241 M C 2.079 178.355 176.300 -0.039 0.000 1.065 241 M CA 1.758 57.030 55.300 -0.046 0.000 1.114 241 M CB 0.002 32.586 32.600 -0.026 0.000 1.361 241 M HN 0.174 nan 8.290 nan 0.000 0.408 242 E N 0.022 120.197 120.200 -0.043 0.000 2.038 242 E HA -0.282 4.067 4.350 -0.001 0.000 0.195 242 E C 2.017 178.596 176.600 -0.035 0.000 1.000 242 E CA 1.970 58.349 56.400 -0.034 0.000 0.803 242 E CB -0.191 29.488 29.700 -0.034 0.000 0.750 242 E HN 0.653 nan 8.360 nan 0.000 0.448 243 Q N -0.367 119.406 119.800 -0.044 0.000 2.135 243 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 243 Q C 2.203 178.184 176.000 -0.032 0.000 0.981 243 Q CA 1.270 57.050 55.803 -0.040 0.000 0.856 243 Q CB -0.119 28.589 28.738 -0.050 0.000 0.902 243 Q HN 0.343 nan 8.270 nan 0.000 0.425 244 C N 0.104 119.384 119.300 -0.034 0.000 2.472 244 C HA 0.061 4.520 4.460 -0.001 0.000 0.278 244 C C 2.591 177.569 174.990 -0.020 0.000 1.447 244 C CA 0.251 59.254 59.018 -0.026 0.000 1.773 244 C CB -1.234 26.490 27.740 -0.026 0.000 1.793 244 C HN 0.557 nan 8.230 nan 0.000 0.544 245 A N 0.888 123.696 122.820 -0.020 0.000 1.969 245 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 245 A C 2.255 179.832 177.584 -0.013 0.000 1.169 245 A CA 1.750 53.777 52.037 -0.016 0.000 0.635 245 A CB -0.495 18.496 19.000 -0.016 0.000 0.810 245 A HN 0.677 nan 8.150 nan 0.000 0.445 246 K N -0.335 120.056 120.400 -0.014 0.000 2.074 246 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 246 K C 0.421 177.016 176.600 -0.009 0.000 1.048 246 K CA 1.883 58.163 56.287 -0.011 0.000 0.926 246 K CB -0.141 32.351 32.500 -0.012 0.000 0.713 246 K HN 0.402 nan 8.250 nan 0.000 0.444 247 D N 0.401 120.795 120.400 -0.009 0.000 2.369 247 D HA 0.065 4.704 4.640 -0.001 0.000 0.211 247 D C 0.194 176.490 176.300 -0.006 0.000 1.077 247 D CA 0.074 54.070 54.000 -0.006 0.000 0.842 247 D CB 0.449 41.245 40.800 -0.006 0.000 0.947 247 D HN 0.195 nan 8.370 nan 0.000 0.509 248 I N 1.185 121.750 120.570 -0.008 0.000 6.679 248 I HA -0.324 3.845 4.170 -0.001 0.000 0.126 248 I C 0.202 176.314 176.117 -0.009 0.000 1.811 248 I CA 0.674 61.969 61.300 -0.008 0.000 2.117 248 I CB -2.189 35.808 38.000 -0.005 0.000 3.492 248 I HN 0.036 nan 8.210 nan 0.000 0.193 249 K N 1.585 121.978 120.400 -0.011 0.000 2.355 249 K HA 0.171 4.490 4.320 -0.001 0.000 0.270 249 K C 0.713 177.301 176.600 -0.020 0.000 1.003 249 K CA -0.435 55.844 56.287 -0.014 0.000 0.957 249 K CB 1.041 33.533 32.500 -0.014 0.000 0.939 249 K HN 0.179 nan 8.250 nan 0.000 0.482 250 K N 2.059 122.442 120.400 -0.029 0.000 2.379 250 K HA 0.086 4.405 4.320 -0.001 0.000 0.284 250 K C -0.961 175.605 176.600 -0.056 0.000 1.044 250 K CA -0.201 56.059 56.287 -0.045 0.000 0.974 250 K CB 0.504 32.966 32.500 -0.062 0.000 0.962 250 K HN 0.243 nan 8.250 nan 0.000 0.474 251 V N 3.154 123.041 119.914 -0.044 0.000 2.487 251 V HA 0.265 4.384 4.120 -0.001 0.000 0.298 251 V C -0.553 175.524 176.094 -0.027 0.000 1.028 251 V CA -0.853 61.430 62.300 -0.030 0.000 0.860 251 V CB 1.862 33.679 31.823 -0.009 0.000 0.991 251 V HN 0.739 nan 8.190 nan 0.000 0.427 252 S N 5.488 121.173 115.700 -0.025 0.000 2.475 252 S HA 0.836 5.305 4.470 -0.001 0.000 0.298 252 S C -0.655 173.986 174.600 0.068 0.000 1.119 252 S CA -0.517 57.684 58.200 0.001 0.000 1.085 252 S CB 1.069 64.247 63.200 -0.036 0.000 1.028 252 S HN 0.535 nan 8.310 nan 0.000 0.489 253 L N 2.743 124.013 121.223 0.079 0.000 2.436 253 L HA 0.545 4.885 4.340 -0.001 0.000 0.268 253 L C -0.652 176.266 176.870 0.081 0.000 0.974 253 L CA -0.588 54.329 54.840 0.129 0.000 0.826 253 L CB 1.995 44.145 42.059 0.152 0.000 1.291 253 L HN 0.475 nan 8.230 nan 0.000 0.406 254 E N 3.975 124.199 120.200 0.041 0.000 2.182 254 E HA 0.491 4.840 4.350 -0.001 0.000 0.258 254 E C -0.954 175.634 176.600 -0.019 0.000 0.879 254 E CA -0.603 55.801 56.400 0.007 0.000 0.754 254 E CB 2.780 32.462 29.700 -0.030 0.000 1.162 254 E HN 0.244 nan 8.360 nan 0.000 0.419 255 L N 0.419 121.660 121.223 0.030 0.000 2.798 255 L HA 0.505 4.845 4.340 -0.001 0.000 0.230 255 L C 1.176 178.022 176.870 -0.040 0.000 1.868 255 L CA -0.498 54.361 54.840 0.032 0.000 2.126 255 L CB -0.504 41.624 42.059 0.114 0.000 2.569 255 L HN 0.566 nan 8.230 nan 0.000 0.592 256 G N -1.235 107.508 108.800 -0.095 0.000 2.559 256 G HA2 0.441 4.400 3.960 -0.001 0.000 0.235 256 G HA3 0.441 4.400 3.960 -0.001 0.000 0.235 256 G C -0.277 174.369 174.900 -0.423 0.000 1.266 256 G CA 0.415 45.304 45.100 -0.352 0.000 0.847 256 G HN 0.770 nan 8.290 nan 0.000 0.583 257 G N -0.695 107.858 108.800 -0.411 0.000 2.642 257 G HA2 0.458 4.418 3.960 -0.001 0.000 0.293 257 G HA3 0.458 4.418 3.960 -0.001 0.000 0.293 257 G C -1.027 173.769 174.900 -0.174 0.000 1.341 257 G CA -0.725 44.252 45.100 -0.205 0.000 0.916 257 G HN 0.728 nan 8.290 nan 0.000 0.474 258 N N -0.499 118.288 118.700 0.146 0.000 2.722 258 N HA 0.444 5.183 4.740 -0.001 0.000 0.242 258 N C -0.176 175.512 175.510 0.296 0.000 1.398 258 N CA -0.283 52.921 53.050 0.257 0.000 0.755 258 N CB 0.928 39.683 38.487 0.447 0.000 1.268 258 N HN 0.716 nan 8.380 nan 0.000 0.522 259 A N 2.812 125.772 122.820 0.233 0.000 2.451 259 A HA 0.451 4.771 4.320 -0.001 0.000 0.266 259 A C -2.232 175.474 177.584 0.203 0.000 1.119 259 A CA -0.841 51.310 52.037 0.189 0.000 0.786 259 A CB -0.119 19.050 19.000 0.282 0.000 1.061 259 A HN 0.459 nan 8.150 nan 0.000 0.503 260 P HA 0.337 nan 4.420 nan 0.000 0.279 260 P C -1.018 176.472 177.300 0.317 0.000 1.239 260 P CA -0.059 63.175 63.100 0.224 0.000 0.789 260 P CB 0.682 32.431 31.700 0.081 0.000 0.933 261 F N 3.843 123.942 119.950 0.247 0.000 2.500 261 F HA 0.506 5.032 4.527 -0.001 0.000 0.349 261 F C -0.811 175.122 175.800 0.220 0.000 1.127 261 F CA -0.900 57.253 58.000 0.256 0.000 0.998 261 F CB 0.700 39.789 39.000 0.149 0.000 1.237 261 F HN 0.092 nan 8.300 nan 0.000 0.439 262 I N 7.052 127.671 120.570 0.082 0.000 2.362 262 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 262 I C -0.986 175.156 176.117 0.043 0.000 0.994 262 I CA -1.103 60.228 61.300 0.051 0.000 1.158 262 I CB 1.701 39.600 38.000 -0.168 0.000 1.315 262 I HN 0.201 nan 8.210 nan 0.000 0.451 263 V N 6.916 126.853 119.914 0.039 0.000 2.334 263 V HA 0.382 4.501 4.120 -0.001 0.000 0.281 263 V C -0.157 175.962 176.094 0.041 0.000 1.016 263 V CA -0.470 61.855 62.300 0.043 0.000 0.832 263 V CB 0.886 32.580 31.823 -0.215 0.000 0.999 263 V HN 0.398 nan 8.190 nan 0.000 0.439 264 F N 2.741 122.865 119.950 0.289 0.000 2.370 264 F HA 0.291 4.817 4.527 -0.001 0.000 0.319 264 F C 1.684 177.566 175.800 0.138 0.000 1.129 264 F CA -0.483 57.673 58.000 0.259 0.000 1.109 264 F CB 0.796 39.955 39.000 0.265 0.000 1.262 264 F HN 0.678 nan 8.300 nan 0.000 0.534 265 D N -0.457 120.118 120.400 0.292 0.000 2.263 265 D HA -0.206 4.433 4.640 -0.001 0.000 0.208 265 D C 0.922 177.328 176.300 0.176 0.000 0.971 265 D CA 1.298 55.399 54.000 0.168 0.000 0.867 265 D CB -0.736 40.132 40.800 0.114 0.000 0.929 265 D HN 0.582 nan 8.370 nan 0.000 0.492 266 D N 0.129 120.659 120.400 0.217 0.000 2.325 266 D HA 0.175 4.814 4.640 -0.001 0.000 0.225 266 D C 0.428 176.841 176.300 0.189 0.000 1.096 266 D CA -0.356 53.744 54.000 0.166 0.000 0.844 266 D CB -0.377 40.499 40.800 0.126 0.000 0.925 266 D HN 0.257 nan 8.370 nan 0.000 0.513 267 A N 0.534 123.499 122.820 0.242 0.000 2.386 267 A HA 0.175 4.495 4.320 -0.001 0.000 0.248 267 A C 0.217 177.928 177.584 0.210 0.000 1.082 267 A CA -0.422 51.776 52.037 0.270 0.000 0.789 267 A CB 0.353 19.553 19.000 0.333 0.000 1.025 267 A HN 0.119 nan 8.150 nan 0.000 0.490 268 D N 1.918 122.451 120.400 0.221 0.000 2.342 268 D HA 0.120 4.760 4.640 -0.001 0.000 0.260 268 D C 1.006 177.406 176.300 0.167 0.000 1.278 268 D CA 0.102 54.206 54.000 0.175 0.000 0.910 268 D CB 0.335 41.237 40.800 0.170 0.000 1.079 268 D HN 0.463 nan 8.370 nan 0.000 0.496 269 L N 3.073 124.380 121.223 0.139 0.000 2.056 269 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 269 L C 1.687 178.610 176.870 0.089 0.000 1.078 269 L CA 0.819 55.749 54.840 0.149 0.000 0.749 269 L CB -0.096 42.052 42.059 0.148 0.000 0.901 269 L HN 0.373 nan 8.230 nan 0.000 0.433 270 D N 0.247 120.680 120.400 0.056 0.000 2.117 270 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 270 D C 2.178 178.493 176.300 0.024 0.000 0.987 270 D CA 1.189 55.200 54.000 0.017 0.000 0.829 270 D CB -0.006 40.807 40.800 0.021 0.000 0.961 270 D HN 0.258 nan 8.370 nan 0.000 0.460 271 K N 0.635 121.079 120.400 0.073 0.000 2.057 271 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 271 K C 2.165 178.759 176.600 -0.011 0.000 1.049 271 K CA 1.014 57.374 56.287 0.122 0.000 0.931 271 K CB -0.069 32.574 32.500 0.239 0.000 0.714 271 K HN 0.007 nan 8.250 nan 0.000 0.440 272 A N 1.090 123.766 122.820 -0.239 0.000 1.883 272 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 272 A C 2.376 179.923 177.584 -0.061 0.000 1.186 272 A CA 1.674 53.329 52.037 -0.636 0.000 0.624 272 A CB -0.795 18.083 19.000 -0.203 0.000 0.822 272 A HN 0.081 nan 8.150 nan 0.000 0.444 273 V N 0.015 119.928 119.914 -0.002 0.000 2.343 273 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 273 V C 3.123 179.154 176.094 -0.104 0.000 1.051 273 V CA 2.723 64.922 62.300 -0.168 0.000 1.036 273 V CB -1.402 30.230 31.823 -0.318 0.000 0.654 273 V HN 0.807 nan 8.190 nan 0.000 0.451 274 E N 0.472 120.646 120.200 -0.043 0.000 2.051 274 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 274 E C 2.346 178.973 176.600 0.044 0.000 0.991 274 E CA 1.631 58.033 56.400 0.003 0.000 0.799 274 E CB -1.459 28.262 29.700 0.035 0.000 0.748 274 E HN 0.655 nan 8.360 nan 0.000 0.449 275 G N 0.400 109.268 108.800 0.114 0.000 2.442 275 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.219 275 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.219 275 G C 2.016 176.975 174.900 0.098 0.000 1.141 275 G CA 2.016 47.273 45.100 0.261 0.000 0.763 275 G HN 0.911 nan 8.290 nan 0.000 0.554 276 A N 0.158 122.888 122.820 -0.150 0.000 1.897 276 A HA 0.166 4.485 4.320 -0.001 0.000 0.215 276 A C 2.353 179.753 177.584 -0.307 0.000 1.181 276 A CA 1.447 53.076 52.037 -0.679 0.000 0.620 276 A CB -0.420 18.231 19.000 -0.582 0.000 0.821 276 A HN 0.347 nan 8.150 nan 0.000 0.443 277 L N -0.242 120.928 121.223 -0.089 0.000 2.017 277 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 277 L C 2.822 179.749 176.870 0.095 0.000 1.073 277 L CA 2.039 56.938 54.840 0.098 0.000 0.745 277 L CB -0.567 41.515 42.059 0.037 0.000 0.894 277 L HN 0.363 nan 8.230 nan 0.000 0.432 278 A N -2.045 120.789 122.820 0.023 0.000 1.902 278 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 278 A C 2.529 180.096 177.584 -0.028 0.000 1.181 278 A CA 2.030 54.081 52.037 0.022 0.000 0.623 278 A CB -0.983 18.038 19.000 0.036 0.000 0.818 278 A HN 0.487 nan 8.150 nan 0.000 0.443 279 S N -0.874 114.757 115.700 -0.115 0.000 2.371 279 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 279 S C 2.121 176.580 174.600 -0.234 0.000 1.029 279 S CA 1.854 59.932 58.200 -0.203 0.000 0.978 279 S CB -0.204 62.762 63.200 -0.391 0.000 0.833 279 S HN 0.524 nan 8.310 nan 0.000 0.466 280 K N 0.164 120.352 120.400 -0.352 0.000 2.076 280 K HA 0.137 4.456 4.320 -0.001 0.000 0.204 280 K C 1.032 177.277 176.600 -0.592 0.000 1.051 280 K CA 1.533 57.477 56.287 -0.572 0.000 0.949 280 K CB -0.419 31.530 32.500 -0.918 0.000 0.726 280 K HN 0.433 nan 8.250 nan 0.000 0.443 281 F N 0.795 120.697 119.950 -0.080 0.000 2.695 281 F HA 0.327 4.854 4.527 -0.001 0.000 0.303 281 F C 0.476 176.250 175.800 -0.043 0.000 1.091 281 F CA -0.478 57.490 58.000 -0.054 0.000 1.300 281 F CB 0.024 38.995 39.000 -0.049 0.000 1.071 281 F HN -0.121 nan 8.300 nan 0.000 0.578 282 R N 1.727 122.264 120.500 0.062 0.000 2.522 282 R HA -0.073 4.267 4.340 -0.001 0.000 0.284 282 R C 0.663 176.963 176.300 -0.000 0.000 1.032 282 R CA 0.326 56.452 56.100 0.043 0.000 1.049 282 R CB -0.031 30.294 30.300 0.042 0.000 0.956 282 R HN 0.191 nan 8.270 nan 0.000 0.422 283 N N 2.754 121.443 118.700 -0.019 0.000 2.708 283 N HA -0.284 4.455 4.740 -0.001 0.000 0.249 283 N C -0.281 175.193 175.510 -0.061 0.000 1.097 283 N CA 1.381 54.374 53.050 -0.095 0.000 0.710 283 N CB -1.074 37.267 38.487 -0.244 0.000 1.032 283 N HN 0.928 nan 8.380 nan 0.000 0.551 284 A N -2.046 120.784 122.820 0.016 0.000 2.832 284 A HA 0.044 4.364 4.320 -0.001 0.000 0.280 284 A C 2.085 179.673 177.584 0.007 0.000 1.464 284 A CA 1.854 53.932 52.037 0.068 0.000 0.804 284 A CB -1.890 17.142 19.000 0.054 0.000 1.020 284 A HN 2.149 nan 8.150 nan 0.000 0.563 285 G N -2.362 106.387 108.800 -0.084 0.000 2.162 285 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 285 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 285 G C 0.074 174.740 174.900 -0.390 0.000 0.976 285 G CA 0.798 45.774 45.100 -0.207 0.000 0.655 285 G HN 1.451 nan 8.290 nan 0.000 0.533 286 Q N 0.894 120.441 119.800 -0.423 0.000 3.207 286 Q HA 0.448 4.787 4.340 -0.001 0.000 0.335 286 Q C -0.205 175.215 176.000 -0.966 0.000 1.374 286 Q CA 0.269 55.571 55.803 -0.834 0.000 1.023 286 Q CB 0.443 29.094 28.738 -0.145 0.000 1.576 286 Q HN 0.240 nan 8.270 nan 0.000 0.515 287 T N -0.605 113.332 114.554 -1.028 0.000 2.993 287 T HA 0.093 4.443 4.350 -0.001 0.000 0.312 287 T C 0.792 175.420 174.700 -0.120 0.000 1.115 287 T CA -0.727 61.215 62.100 -0.262 0.000 1.027 287 T CB 1.040 69.928 68.868 0.033 0.000 1.116 287 T HN 0.655 nan 8.240 nan 0.000 0.464 288 C N 1.825 121.224 119.300 0.165 0.000 2.472 288 C HA 0.142 4.601 4.460 -0.001 0.000 0.278 288 C C 1.850 176.934 174.990 0.158 0.000 1.447 288 C CA 0.637 59.799 59.018 0.239 0.000 1.773 288 C CB -1.842 25.991 27.740 0.155 0.000 1.793 288 C HN 0.722 nan 8.230 nan 0.000 0.544 289 V N -2.872 117.125 119.914 0.138 0.000 3.427 289 V HA 0.346 4.466 4.120 -0.001 0.000 0.305 289 V C 0.839 177.089 176.094 0.262 0.000 1.412 289 V CA -0.603 61.818 62.300 0.202 0.000 1.086 289 V CB -1.982 29.972 31.823 0.218 0.000 0.964 289 V HN 0.527 nan 8.190 nan 0.000 0.439 290 C N 3.140 122.513 119.300 0.122 0.000 2.642 290 C HA 0.568 5.028 4.460 -0.001 0.000 0.420 290 C C 1.547 176.596 174.990 0.099 0.000 1.349 290 C CA 0.292 59.332 59.018 0.037 0.000 1.821 290 C CB -0.236 27.446 27.740 -0.097 0.000 2.637 290 C HN 0.812 nan 8.230 nan 0.000 0.605 291 A N 3.691 126.524 122.820 0.021 0.000 2.561 291 A HA 0.034 4.353 4.320 -0.001 0.000 0.251 291 A C 0.919 178.521 177.584 0.029 0.000 1.062 291 A CA 0.387 52.470 52.037 0.076 0.000 0.761 291 A CB -0.138 18.797 19.000 -0.108 0.000 0.986 291 A HN 1.003 nan 8.150 nan 0.000 0.510 292 N N 1.110 119.884 118.700 0.124 0.000 2.397 292 N HA 0.100 4.840 4.740 -0.001 0.000 0.190 292 N C 0.097 175.701 175.510 0.157 0.000 1.099 292 N CA 0.278 53.403 53.050 0.126 0.000 0.876 292 N CB 0.361 38.951 38.487 0.172 0.000 1.143 292 N HN 0.694 nan 8.380 nan 0.000 0.468 293 R N 0.477 121.072 120.500 0.159 0.000 2.514 293 R HA 0.374 4.714 4.340 -0.001 0.000 0.296 293 R C -1.623 174.728 176.300 0.085 0.000 1.012 293 R CA -0.735 55.427 56.100 0.104 0.000 0.897 293 R CB 1.746 31.949 30.300 -0.162 0.000 1.184 293 R HN -0.011 nan 8.270 nan 0.000 0.440 294 L N 4.491 125.787 121.223 0.122 0.000 2.272 294 L HA 0.352 4.692 4.340 -0.001 0.000 0.284 294 L C -0.926 175.998 176.870 0.091 0.000 1.045 294 L CA -0.259 54.669 54.840 0.147 0.000 0.842 294 L CB 0.250 42.374 42.059 0.108 0.000 1.224 294 L HN 0.469 nan 8.230 nan 0.000 0.430 295 Y N 2.850 123.307 120.300 0.261 0.000 2.383 295 Y HA 0.532 5.081 4.550 -0.001 0.000 0.344 295 Y C 0.125 176.221 175.900 0.327 0.000 0.986 295 Y CA -0.651 57.635 58.100 0.311 0.000 1.175 295 Y CB 1.115 39.611 38.460 0.060 0.000 1.152 295 Y HN 0.197 nan 8.280 nan 0.000 0.511 296 V N 3.904 124.061 119.914 0.405 0.000 2.540 296 V HA 0.273 4.392 4.120 -0.001 0.000 0.302 296 V C -0.214 175.701 176.094 -0.299 0.000 1.035 296 V CA -1.362 60.956 62.300 0.031 0.000 0.873 296 V CB 1.624 33.322 31.823 -0.207 0.000 0.992 296 V HN 0.678 nan 8.190 nan 0.000 0.428 297 Q N 1.521 120.852 119.800 -0.781 0.000 2.392 297 Q HA 0.010 4.349 4.340 -0.001 0.000 0.262 297 Q C 0.968 176.721 176.000 -0.413 0.000 1.003 297 Q CA 0.218 55.311 55.803 -1.183 0.000 0.888 297 Q CB 0.819 29.099 28.738 -0.763 0.000 1.260 297 Q HN 0.861 nan 8.270 nan 0.000 0.435 298 D N 2.231 122.426 120.400 -0.341 0.000 2.149 298 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 298 D C 1.532 177.813 176.300 -0.032 0.000 1.001 298 D CA 1.906 55.828 54.000 -0.131 0.000 0.849 298 D CB -0.243 40.488 40.800 -0.114 0.000 0.939 298 D HN 0.773 nan 8.370 nan 0.000 0.449 299 G N -0.359 108.417 108.800 -0.041 0.000 2.462 299 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 299 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 299 G C 1.412 176.340 174.900 0.046 0.000 1.121 299 G CA 1.486 46.594 45.100 0.012 0.000 0.758 299 G HN 0.484 nan 8.290 nan 0.000 0.559 300 V N -3.626 116.318 119.914 0.050 0.000 3.432 300 V HA 0.388 4.507 4.120 -0.001 0.000 0.298 300 V C 1.726 177.897 176.094 0.128 0.000 1.464 300 V CA -0.181 62.171 62.300 0.087 0.000 1.046 300 V CB -0.714 31.161 31.823 0.086 0.000 0.887 300 V HN 0.226 nan 8.190 nan 0.000 0.441 301 Y N 2.377 122.676 120.300 -0.001 0.000 2.097 301 Y HA -0.211 4.338 4.550 -0.001 0.000 0.282 301 Y C 2.238 178.196 175.900 0.096 0.000 1.152 301 Y CA 2.585 60.702 58.100 0.029 0.000 1.136 301 Y CB -0.045 38.404 38.460 -0.018 0.000 0.975 301 Y HN 0.297 nan 8.280 nan 0.000 0.498 302 D N -0.260 120.294 120.400 0.256 0.000 2.097 302 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 302 D C 2.298 178.632 176.300 0.056 0.000 0.989 302 D CA 1.422 55.515 54.000 0.155 0.000 0.827 302 D CB -0.342 40.548 40.800 0.150 0.000 0.966 302 D HN 0.405 nan 8.370 nan 0.000 0.456 303 R N -0.359 120.185 120.500 0.073 0.000 2.081 303 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 303 R C 2.359 178.679 176.300 0.034 0.000 1.131 303 R CA 0.762 56.892 56.100 0.049 0.000 0.960 303 R CB -0.505 29.834 30.300 0.065 0.000 0.856 303 R HN 0.196 nan 8.270 nan 0.000 0.436 304 F N 1.327 121.228 119.950 -0.082 0.000 2.102 304 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 304 F C 2.314 178.020 175.800 -0.156 0.000 1.105 304 F CA 1.486 59.421 58.000 -0.109 0.000 1.239 304 F CB -0.318 38.614 39.000 -0.113 0.000 0.991 304 F HN -0.010 nan 8.300 nan 0.000 0.474 305 A N -0.091 122.694 122.820 -0.058 0.000 1.908 305 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 305 A C 2.253 179.732 177.584 -0.176 0.000 1.181 305 A CA 1.944 53.884 52.037 -0.163 0.000 0.627 305 A CB -1.102 17.765 19.000 -0.220 0.000 0.818 305 A HN 0.579 nan 8.150 nan 0.000 0.445 306 E N -0.189 119.936 120.200 -0.126 0.000 2.058 306 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 306 E C 2.027 178.533 176.600 -0.156 0.000 0.997 306 E CA 1.589 57.925 56.400 -0.107 0.000 0.801 306 E CB -0.102 29.561 29.700 -0.062 0.000 0.746 306 E HN 0.641 nan 8.360 nan 0.000 0.450 307 K N 0.164 120.440 120.400 -0.207 0.000 2.057 307 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 307 K C 2.220 178.631 176.600 -0.314 0.000 1.050 307 K CA 0.823 56.968 56.287 -0.236 0.000 0.935 307 K CB -0.170 32.187 32.500 -0.239 0.000 0.715 307 K HN 0.097 nan 8.250 nan 0.000 0.439 308 L N 1.701 122.637 121.223 -0.477 0.000 2.083 308 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 308 L C 2.343 179.066 176.870 -0.246 0.000 1.083 308 L CA 1.722 56.297 54.840 -0.442 0.000 0.752 308 L CB -0.375 41.343 42.059 -0.568 0.000 0.899 308 L HN 0.190 nan 8.230 nan 0.000 0.433 309 Q N -1.190 118.489 119.800 -0.201 0.000 2.079 309 Q HA -0.240 4.100 4.340 -0.001 0.000 0.200 309 Q C 2.222 178.138 176.000 -0.140 0.000 0.974 309 Q CA 1.715 57.432 55.803 -0.143 0.000 0.840 309 Q CB -0.025 28.648 28.738 -0.109 0.000 0.898 309 Q HN 0.657 nan 8.270 nan 0.000 0.430 310 Q N -0.335 119.381 119.800 -0.139 0.000 2.030 310 Q HA -0.191 4.149 4.340 -0.001 0.000 0.204 310 Q C 2.036 177.957 176.000 -0.133 0.000 0.986 310 Q CA 1.662 57.392 55.803 -0.121 0.000 0.843 310 Q CB -0.223 28.451 28.738 -0.107 0.000 0.904 310 Q HN 0.443 nan 8.270 nan 0.000 0.420 311 A N 0.352 123.080 122.820 -0.153 0.000 1.933 311 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 311 A C 2.008 179.487 177.584 -0.175 0.000 1.175 311 A CA 1.313 53.261 52.037 -0.148 0.000 0.628 311 A CB -0.428 18.480 19.000 -0.154 0.000 0.814 311 A HN 0.312 nan 8.150 nan 0.000 0.444 312 M N 0.239 119.714 119.600 -0.207 0.000 2.200 312 M HA -0.121 4.358 4.480 -0.001 0.000 0.265 312 M C 2.358 178.498 176.300 -0.266 0.000 1.066 312 M CA 1.567 56.693 55.300 -0.289 0.000 1.127 312 M CB -0.274 32.148 32.600 -0.298 0.000 1.379 312 M HN 0.625 nan 8.290 nan 0.000 0.420 313 S N 0.144 115.722 115.700 -0.203 0.000 2.500 313 S HA -0.116 4.354 4.470 -0.001 0.000 0.239 313 S C 1.507 175.970 174.600 -0.228 0.000 0.989 313 S CA 0.936 59.021 58.200 -0.192 0.000 0.951 313 S CB -0.439 62.676 63.200 -0.143 0.000 0.759 313 S HN 0.452 nan 8.310 nan 0.000 0.523 314 K N 0.347 120.617 120.400 -0.216 0.000 2.426 314 K HA 0.313 4.633 4.320 -0.001 0.000 0.193 314 K C 0.089 176.514 176.600 -0.292 0.000 1.028 314 K CA -0.055 56.106 56.287 -0.209 0.000 1.047 314 K CB -0.101 32.337 32.500 -0.103 0.000 0.821 314 K HN 0.401 nan 8.250 nan 0.000 0.513 315 L N 1.439 122.479 121.223 -0.305 0.000 2.426 315 L HA 0.074 4.414 4.340 -0.001 0.000 0.271 315 L C -0.276 176.358 176.870 -0.394 0.000 1.169 315 L CA -0.127 54.559 54.840 -0.257 0.000 0.836 315 L CB 0.357 42.255 42.059 -0.269 0.000 1.112 315 L HN 0.141 nan 8.230 nan 0.000 0.465 316 H N 2.774 121.802 119.070 -0.072 0.000 2.551 316 H HA 0.415 4.971 4.556 -0.001 0.000 0.321 316 H C -0.643 174.649 175.328 -0.060 0.000 1.028 316 H CA -0.492 55.520 56.048 -0.060 0.000 1.215 316 H CB 1.020 30.753 29.762 -0.049 0.000 1.414 316 H HN 0.321 nan 8.280 nan 0.000 0.480 317 I N 2.767 123.325 120.570 -0.019 0.000 2.428 317 I HA 0.525 4.695 4.170 -0.001 0.000 0.289 317 I C 1.091 177.115 176.117 -0.155 0.000 1.019 317 I CA 0.686 61.930 61.300 -0.094 0.000 1.351 317 I CB 1.091 38.926 38.000 -0.276 0.000 1.412 317 I HN 0.836 nan 8.210 nan 0.000 0.513 318 G N 4.079 112.838 108.800 -0.068 0.000 2.323 318 G HA2 0.091 4.051 3.960 -0.001 0.000 0.291 318 G HA3 0.091 4.051 3.960 -0.001 0.000 0.291 318 G C -1.742 173.245 174.900 0.144 0.000 1.278 318 G CA -0.832 44.190 45.100 -0.130 0.000 0.860 318 G HN 0.471 nan 8.290 nan 0.000 0.504 319 D N 0.463 120.916 120.400 0.089 0.000 2.401 319 D HA 0.314 4.953 4.640 -0.001 0.000 0.254 319 D C 1.702 178.056 176.300 0.091 0.000 1.192 319 D CA 0.776 54.864 54.000 0.146 0.000 0.885 319 D CB 1.177 42.023 40.800 0.077 0.000 1.147 319 D HN 0.649 nan 8.370 nan 0.000 0.478 320 G N 3.489 112.344 108.800 0.092 0.000 2.535 320 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.218 320 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.218 320 G C 1.555 176.474 174.900 0.033 0.000 1.122 320 G CA 0.197 45.330 45.100 0.055 0.000 0.769 320 G HN 0.593 nan 8.290 nan 0.000 0.549 321 L N 0.012 121.252 121.223 0.028 0.000 2.509 321 L HA 0.181 4.521 4.340 -0.001 0.000 0.222 321 L C 0.212 177.084 176.870 0.003 0.000 1.123 321 L CA -0.167 54.681 54.840 0.012 0.000 0.856 321 L CB -0.013 42.050 42.059 0.007 0.000 0.985 321 L HN 0.017 nan 8.230 nan 0.000 0.456 322 D N 0.430 120.832 120.400 0.003 0.000 2.283 322 D HA 0.019 4.658 4.640 -0.001 0.000 0.248 322 D C 0.124 176.410 176.300 -0.024 0.000 1.072 322 D CA -0.235 53.757 54.000 -0.013 0.000 0.929 322 D CB 0.662 41.452 40.800 -0.017 0.000 1.182 322 D HN -0.015 nan 8.370 nan 0.000 0.433 323 N N 0.425 119.102 118.700 -0.039 0.000 2.411 323 N HA 0.015 4.754 4.740 -0.001 0.000 0.265 323 N C 0.977 176.433 175.510 -0.091 0.000 1.266 323 N CA 0.887 53.903 53.050 -0.056 0.000 0.889 323 N CB 0.346 38.798 38.487 -0.059 0.000 1.069 323 N HN 0.636 nan 8.380 nan 0.000 0.476 324 G N 2.211 110.955 108.800 -0.092 0.000 2.179 324 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 324 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 324 G C 0.165 175.001 174.900 -0.107 0.000 0.977 324 G CA 0.218 45.226 45.100 -0.153 0.000 0.641 324 G HN 0.576 nan 8.290 nan 0.000 0.533 325 V N 1.952 121.845 119.914 -0.035 0.000 2.529 325 V HA 0.405 4.524 4.120 -0.001 0.000 0.292 325 V C 1.651 177.775 176.094 0.050 0.000 1.028 325 V CA 1.563 63.884 62.300 0.035 0.000 1.074 325 V CB 1.158 33.001 31.823 0.033 0.000 0.958 325 V HN 0.778 nan 8.190 nan 0.000 0.481 326 T N 1.576 116.177 114.554 0.078 0.000 3.004 326 T HA 0.383 4.732 4.350 -0.001 0.000 0.266 326 T C 0.155 174.886 174.700 0.052 0.000 0.986 326 T CA -0.061 62.074 62.100 0.058 0.000 0.902 326 T CB 0.401 69.305 68.868 0.060 0.000 1.118 326 T HN 0.265 nan 8.240 nan 0.000 0.522 327 I N 2.366 122.971 120.570 0.058 0.000 2.468 327 I HA 0.580 4.750 4.170 -0.001 0.000 0.285 327 I C 0.765 176.948 176.117 0.109 0.000 1.039 327 I CA -0.817 60.526 61.300 0.071 0.000 1.074 327 I CB 1.169 39.203 38.000 0.057 0.000 1.228 327 I HN 0.241 nan 8.210 nan 0.000 0.436 328 G N 7.470 116.322 108.800 0.088 0.000 2.525 328 G HA2 0.624 4.583 3.960 -0.001 0.000 0.287 328 G HA3 0.624 4.583 3.960 -0.001 0.000 0.287 328 G C -2.685 172.186 174.900 -0.049 0.000 1.350 328 G CA -0.921 44.232 45.100 0.088 0.000 1.039 328 G HN 0.359 nan 8.290 nan 0.000 0.513 329 P HA 0.261 nan 4.420 nan 0.000 0.276 329 P C 0.033 177.125 177.300 -0.347 0.000 1.244 329 P CA -0.416 62.177 63.100 -0.845 0.000 0.801 329 P CB 1.100 32.015 31.700 -1.308 0.000 1.006 330 L N 1.633 122.704 121.223 -0.254 0.000 2.474 330 L HA 0.070 4.410 4.340 -0.001 0.000 0.259 330 L C 2.256 178.984 176.870 -0.237 0.000 1.232 330 L CA -0.420 54.325 54.840 -0.157 0.000 0.821 330 L CB -0.214 41.789 42.059 -0.093 0.000 1.108 330 L HN 0.281 nan 8.230 nan 0.000 0.495 331 I N 0.078 120.464 120.570 -0.306 0.000 2.286 331 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 331 I C 0.474 176.360 176.117 -0.386 0.000 1.115 331 I CA 1.519 62.530 61.300 -0.482 0.000 1.392 331 I CB -0.266 37.050 38.000 -1.139 0.000 1.065 331 I HN 0.909 nan 8.210 nan 0.000 0.418 332 D N -3.119 117.093 120.400 -0.313 0.000 2.713 332 D HA 0.108 4.748 4.640 -0.001 0.000 0.306 332 D C 0.325 176.541 176.300 -0.140 0.000 1.299 332 D CA -0.543 53.328 54.000 -0.215 0.000 0.823 332 D CB 0.024 40.687 40.800 -0.228 0.000 1.353 332 D HN 0.003 nan 8.370 nan 0.000 0.447 333 E N -0.505 119.640 120.200 -0.092 0.000 2.274 333 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 333 E C 1.246 177.816 176.600 -0.051 0.000 0.996 333 E CA 0.568 56.940 56.400 -0.048 0.000 0.840 333 E CB 0.081 29.768 29.700 -0.022 0.000 0.772 333 E HN 0.330 nan 8.360 nan 0.000 0.491 334 K N 0.638 120.996 120.400 -0.070 0.000 2.097 334 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 334 K C 2.194 178.753 176.600 -0.068 0.000 1.049 334 K CA 1.007 57.258 56.287 -0.060 0.000 0.933 334 K CB -0.079 32.384 32.500 -0.061 0.000 0.717 334 K HN 0.034 nan 8.250 nan 0.000 0.442 335 A N 1.016 123.783 122.820 -0.087 0.000 1.902 335 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 335 A C 2.349 179.867 177.584 -0.110 0.000 1.181 335 A CA 1.377 53.371 52.037 -0.071 0.000 0.623 335 A CB -0.631 18.330 19.000 -0.066 0.000 0.818 335 A HN 0.064 nan 8.150 nan 0.000 0.443 336 V N -0.032 119.821 119.914 -0.101 0.000 2.295 336 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 336 V C 3.075 179.086 176.094 -0.137 0.000 1.049 336 V CA 2.006 64.234 62.300 -0.121 0.000 1.024 336 V CB -1.331 30.508 31.823 0.026 0.000 0.648 336 V HN 0.620 nan 8.190 nan 0.000 0.447 337 A N -0.118 122.664 122.820 -0.064 0.000 1.940 337 A HA -0.319 4.001 4.320 -0.001 0.000 0.219 337 A C 2.319 179.859 177.584 -0.073 0.000 1.176 337 A CA 2.439 54.453 52.037 -0.039 0.000 0.631 337 A CB -0.520 18.471 19.000 -0.016 0.000 0.814 337 A HN 0.577 nan 8.150 nan 0.000 0.446 338 K N -0.395 119.934 120.400 -0.117 0.000 2.057 338 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 338 K C 1.729 178.162 176.600 -0.277 0.000 1.050 338 K CA 1.498 57.679 56.287 -0.176 0.000 0.935 338 K CB -0.247 32.138 32.500 -0.192 0.000 0.715 338 K HN 0.221 nan 8.250 nan 0.000 0.439 339 V N 1.610 121.335 119.914 -0.314 0.000 2.295 339 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 339 V C 2.034 177.983 176.094 -0.243 0.000 1.049 339 V CA 2.063 64.131 62.300 -0.387 0.000 1.024 339 V CB -0.538 30.836 31.823 -0.749 0.000 0.648 339 V HN 0.393 nan 8.190 nan 0.000 0.447 340 E N -0.028 120.049 120.200 -0.205 0.000 2.085 340 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 340 E C 2.397 179.038 176.600 0.069 0.000 0.994 340 E CA 1.613 58.028 56.400 0.024 0.000 0.801 340 E CB -0.179 29.577 29.700 0.093 0.000 0.743 340 E HN 0.572 nan 8.360 nan 0.000 0.453 341 E N -0.004 120.227 120.200 0.051 0.000 2.077 341 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 341 E C 1.775 178.492 176.600 0.194 0.000 0.989 341 E CA 1.385 57.850 56.400 0.108 0.000 0.800 341 E CB -0.349 29.410 29.700 0.099 0.000 0.746 341 E HN 0.542 nan 8.360 nan 0.000 0.452 342 H N -0.860 118.225 119.070 0.025 0.000 2.389 342 H HA 0.006 4.562 4.556 -0.001 0.000 0.299 342 H C 2.410 177.766 175.328 0.045 0.000 1.081 342 H CA 1.463 57.535 56.048 0.040 0.000 1.345 342 H CB -0.028 29.756 29.762 0.037 0.000 1.393 342 H HN 0.314 nan 8.280 nan 0.000 0.520 343 I N 0.682 121.359 120.570 0.178 0.000 2.142 343 I HA -0.258 3.912 4.170 -0.001 0.000 0.240 343 I C 2.924 179.100 176.117 0.098 0.000 1.078 343 I CA 0.930 62.310 61.300 0.132 0.000 1.343 343 I CB -0.363 37.737 38.000 0.167 0.000 1.046 343 I HN 0.220 nan 8.210 nan 0.000 0.405 344 A N 0.447 123.327 122.820 0.100 0.000 1.892 344 A HA -0.341 3.978 4.320 -0.001 0.000 0.218 344 A C 2.181 179.800 177.584 0.059 0.000 1.188 344 A CA 2.393 54.476 52.037 0.075 0.000 0.631 344 A CB -0.937 18.108 19.000 0.075 0.000 0.822 344 A HN 0.595 nan 8.150 nan 0.000 0.447 345 D N -0.062 120.376 120.400 0.063 0.000 2.117 345 D HA -0.097 4.542 4.640 -0.001 0.000 0.197 345 D C 2.064 178.378 176.300 0.023 0.000 0.987 345 D CA 1.464 55.488 54.000 0.040 0.000 0.829 345 D CB -0.141 40.678 40.800 0.033 0.000 0.961 345 D HN 0.347 nan 8.370 nan 0.000 0.460 346 A N 0.483 123.315 122.820 0.019 0.000 1.933 346 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 346 A C 2.253 179.838 177.584 0.002 0.000 1.175 346 A CA 0.792 52.828 52.037 -0.002 0.000 0.628 346 A CB -0.514 18.476 19.000 -0.017 0.000 0.814 346 A HN 0.276 nan 8.150 nan 0.000 0.444 347 L N 0.008 121.243 121.223 0.019 0.000 2.005 347 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 347 L C 2.315 179.195 176.870 0.018 0.000 1.072 347 L CA 2.127 56.979 54.840 0.019 0.000 0.744 347 L CB -1.236 40.842 42.059 0.031 0.000 0.895 347 L HN 0.481 nan 8.230 nan 0.000 0.433 348 E N -0.486 119.728 120.200 0.023 0.000 2.233 348 E HA -0.263 4.087 4.350 -0.001 0.000 0.199 348 E C 1.521 178.131 176.600 0.017 0.000 1.004 348 E CA 1.268 57.681 56.400 0.021 0.000 0.819 348 E CB -0.103 29.613 29.700 0.025 0.000 0.738 348 E HN 0.423 nan 8.360 nan 0.000 0.478 349 K N -1.174 119.235 120.400 0.015 0.000 2.387 349 K HA 0.144 4.463 4.320 -0.001 0.000 0.198 349 K C 0.750 177.354 176.600 0.006 0.000 1.022 349 K CA 0.401 56.696 56.287 0.013 0.000 1.128 349 K CB 1.208 33.718 32.500 0.017 0.000 0.853 349 K HN 0.209 nan 8.250 nan 0.000 0.523 350 G N 0.648 109.449 108.800 0.003 0.000 2.179 350 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 350 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 350 G C 0.270 175.164 174.900 -0.010 0.000 0.990 350 G CA -0.149 44.950 45.100 -0.001 0.000 0.646 350 G HN 0.419 nan 8.290 nan 0.000 0.517 351 A N -0.183 122.626 122.820 -0.019 0.000 2.386 351 A HA 0.762 5.081 4.320 -0.001 0.000 0.246 351 A C 0.648 178.227 177.584 -0.008 0.000 1.089 351 A CA 0.912 52.930 52.037 -0.030 0.000 0.790 351 A CB 0.404 19.370 19.000 -0.056 0.000 1.042 351 A HN 1.110 nan 8.150 nan 0.000 0.497 352 R N 0.623 121.121 120.500 -0.004 0.000 2.561 352 R HA 0.526 4.865 4.340 -0.001 0.000 0.297 352 R C -1.705 174.603 176.300 0.014 0.000 0.969 352 R CA -0.575 55.531 56.100 0.009 0.000 0.879 352 R CB 1.501 31.809 30.300 0.013 0.000 1.178 352 R HN 0.478 nan 8.270 nan 0.000 0.445 353 V N 5.745 125.671 119.914 0.020 0.000 2.479 353 V HA 0.014 4.133 4.120 -0.001 0.000 0.281 353 V C 1.106 177.210 176.094 0.016 0.000 1.031 353 V CA -0.018 62.297 62.300 0.026 0.000 1.038 353 V CB 1.241 33.084 31.823 0.032 0.000 0.981 353 V HN 0.756 nan 8.190 nan 0.000 0.478 354 V N 4.036 123.959 119.914 0.015 0.000 2.500 354 V HA 0.005 4.124 4.120 -0.001 0.000 0.243 354 V C 0.841 176.930 176.094 -0.008 0.000 1.039 354 V CA 1.295 63.598 62.300 0.004 0.000 1.053 354 V CB 0.353 32.177 31.823 0.002 0.000 0.695 354 V HN 1.035 nan 8.190 nan 0.000 0.463 355 C N -2.040 117.258 119.300 -0.004 0.000 3.241 355 C HA 0.864 5.324 4.460 -0.001 0.000 0.312 355 C C 0.750 175.736 174.990 -0.007 0.000 1.350 355 C CA -0.318 58.688 59.018 -0.020 0.000 1.415 355 C CB 1.018 28.733 27.740 -0.040 0.000 1.770 355 C HN 1.155 nan 8.230 nan 0.000 0.466 356 G N 1.004 109.785 108.800 -0.033 0.000 2.527 356 G HA2 0.335 4.295 3.960 -0.001 0.000 0.268 356 G HA3 0.335 4.295 3.960 -0.001 0.000 0.268 356 G C 1.165 176.041 174.900 -0.040 0.000 1.175 356 G CA 2.084 47.159 45.100 -0.043 0.000 0.962 356 G HN 3.218 nan 8.290 nan 0.000 0.560 357 G N -3.214 105.584 108.800 -0.005 0.000 2.179 357 G HA2 0.513 4.472 3.960 -0.001 0.000 0.220 357 G HA3 0.513 4.472 3.960 -0.001 0.000 0.220 357 G C 0.581 175.489 174.900 0.014 0.000 0.990 357 G CA 1.617 46.760 45.100 0.071 0.000 0.646 357 G HN 2.644 nan 8.290 nan 0.000 0.517 358 K N -0.839 119.371 120.400 -0.316 0.000 2.522 358 K HA 1.063 5.382 4.320 -0.001 0.000 0.275 358 K C 0.213 176.212 176.600 -1.003 0.000 1.006 358 K CA 0.514 56.564 56.287 -0.394 0.000 0.890 358 K CB 0.735 33.126 32.500 -0.183 0.000 1.475 358 K HN 1.932 nan 8.250 nan 0.000 0.441 359 A N 1.305 123.810 122.820 -0.524 0.000 2.531 359 A HA 0.348 4.667 4.320 -0.001 0.000 0.236 359 A C 0.422 177.879 177.584 -0.212 0.000 1.062 359 A CA -0.012 51.843 52.037 -0.303 0.000 0.760 359 A CB -0.504 18.540 19.000 0.074 0.000 0.995 359 A HN 0.804 nan 8.150 nan 0.000 0.501 360 H N 0.859 119.834 119.070 -0.158 0.000 2.852 360 H HA 0.024 4.579 4.556 -0.001 0.000 0.362 360 H C 1.774 177.065 175.328 -0.061 0.000 1.122 360 H CA 1.061 57.053 56.048 -0.093 0.000 1.419 360 H CB 0.888 30.652 29.762 0.003 0.000 1.401 360 H HN 0.906 nan 8.280 nan 0.000 0.609 361 E N 3.967 123.833 120.200 -0.557 0.000 2.160 361 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 361 E C 1.851 178.417 176.600 -0.055 0.000 0.991 361 E CA 1.511 57.740 56.400 -0.285 0.000 0.810 361 E CB -0.451 29.038 29.700 -0.352 0.000 0.742 361 E HN 0.796 nan 8.360 nan 0.000 0.466 362 R N 0.588 121.175 120.500 0.145 0.000 2.152 362 R HA 0.156 4.496 4.340 -0.001 0.000 0.232 362 R C 1.913 178.293 176.300 0.134 0.000 1.117 362 R CA 0.748 56.903 56.100 0.091 0.000 0.981 362 R CB -0.781 29.438 30.300 -0.136 0.000 0.870 362 R HN 0.577 nan 8.270 nan 0.000 0.451 363 G N -0.818 108.094 108.800 0.187 0.000 2.562 363 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.250 363 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.250 363 G C 0.586 175.642 174.900 0.261 0.000 1.269 363 G CA -0.240 44.967 45.100 0.177 0.000 0.919 363 G HN 0.651 nan 8.290 nan 0.000 0.574 364 G N -0.332 108.572 108.800 0.174 0.000 2.665 364 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.326 364 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.326 364 G C 0.895 175.854 174.900 0.098 0.000 1.231 364 G CA 1.284 46.465 45.100 0.135 0.000 0.992 364 G HN 1.833 nan 8.290 nan 0.000 0.549 365 N N 0.843 119.547 118.700 0.007 0.000 2.230 365 N HA 0.245 4.984 4.740 -0.001 0.000 0.202 365 N C -0.073 175.348 175.510 -0.148 0.000 1.119 365 N CA 0.162 53.143 53.050 -0.116 0.000 0.851 365 N CB 0.172 38.512 38.487 -0.246 0.000 0.990 365 N HN 0.314 nan 8.380 nan 0.000 0.497 366 F N 0.489 120.489 119.950 0.084 0.000 2.420 366 F HA 0.335 4.862 4.527 -0.001 0.000 0.352 366 F C 0.224 176.146 175.800 0.204 0.000 1.108 366 F CA -0.644 57.408 58.000 0.088 0.000 1.162 366 F CB 0.583 39.579 39.000 -0.008 0.000 1.118 366 F HN -0.158 nan 8.300 nan 0.000 0.510 367 F N 2.198 122.275 119.950 0.211 0.000 2.563 367 F HA 0.401 4.928 4.527 -0.001 0.000 0.316 367 F C -0.406 175.501 175.800 0.179 0.000 1.076 367 F CA -0.893 57.212 58.000 0.176 0.000 0.921 367 F CB 1.556 40.620 39.000 0.107 0.000 1.209 367 F HN 0.380 nan 8.300 nan 0.000 0.462 368 Q N 5.604 125.254 119.800 -0.249 0.000 2.297 368 Q HA 0.226 4.566 4.340 -0.001 0.000 0.267 368 Q C -2.305 173.773 176.000 0.131 0.000 1.006 368 Q CA -1.732 54.034 55.803 -0.062 0.000 0.896 368 Q CB 0.454 29.063 28.738 -0.215 0.000 1.186 368 Q HN 0.243 nan 8.270 nan 0.000 0.392 369 P HA -0.089 nan 4.420 nan 0.000 0.261 369 P C -1.006 176.367 177.300 0.122 0.000 1.173 369 P CA 0.599 63.771 63.100 0.120 0.000 0.760 369 P CB 0.617 32.169 31.700 -0.246 0.000 0.783 370 T N 3.931 118.641 114.554 0.259 0.000 2.893 370 T HA 0.606 4.955 4.350 -0.001 0.000 0.293 370 T C -0.143 174.670 174.700 0.188 0.000 1.027 370 T CA -0.393 61.825 62.100 0.197 0.000 0.988 370 T CB 0.901 69.928 68.868 0.266 0.000 1.043 370 T HN 0.141 nan 8.240 nan 0.000 0.461 371 I N 3.016 123.651 120.570 0.108 0.000 2.406 371 I HA 0.434 4.603 4.170 -0.001 0.000 0.290 371 I C -0.778 175.369 176.117 0.050 0.000 0.999 371 I CA -0.812 60.536 61.300 0.079 0.000 1.124 371 I CB 1.455 39.479 38.000 0.040 0.000 1.289 371 I HN 0.311 nan 8.210 nan 0.000 0.441 372 L N 7.064 128.306 121.223 0.033 0.000 2.317 372 L HA 0.676 5.015 4.340 -0.001 0.000 0.281 372 L C -0.089 176.770 176.870 -0.018 0.000 1.024 372 L CA -0.921 53.919 54.840 -0.001 0.000 0.810 372 L CB 1.716 43.758 42.059 -0.029 0.000 1.240 372 L HN 0.391 nan 8.230 nan 0.000 0.427 373 V N -1.885 118.033 119.914 0.006 0.000 3.103 373 V HA 0.593 4.712 4.120 -0.001 0.000 0.318 373 V C -0.314 175.788 176.094 0.013 0.000 1.114 373 V CA -0.751 61.587 62.300 0.064 0.000 1.020 373 V CB 1.754 33.670 31.823 0.154 0.000 1.085 373 V HN 0.837 nan 8.190 nan 0.000 0.446 374 D N -0.585 119.835 120.400 0.034 0.000 2.837 374 D HA -0.136 4.503 4.640 -0.001 0.000 0.230 374 D C 0.039 176.272 176.300 -0.111 0.000 1.152 374 D CA 1.017 54.990 54.000 -0.045 0.000 0.736 374 D CB -1.545 39.239 40.800 -0.026 0.000 1.084 374 D HN 0.670 nan 8.370 nan 0.000 0.429 375 V N 1.185 120.950 119.914 -0.247 0.000 2.508 375 V HA 0.266 4.385 4.120 -0.001 0.000 0.281 375 V C -1.210 174.696 176.094 -0.313 0.000 1.041 375 V CA -0.860 61.194 62.300 -0.410 0.000 1.016 375 V CB 0.869 32.169 31.823 -0.871 0.000 0.984 375 V HN 0.029 nan 8.190 nan 0.000 0.478 376 P HA 0.288 nan 4.420 nan 0.000 0.278 376 P C 0.271 177.746 177.300 0.292 0.000 1.258 376 P CA -0.590 62.569 63.100 0.098 0.000 0.811 376 P CB 1.433 33.170 31.700 0.062 0.000 1.063 377 A N 1.801 124.805 122.820 0.307 0.000 2.209 377 A HA -0.131 4.189 4.320 -0.001 0.000 0.212 377 A C 1.246 178.949 177.584 0.198 0.000 1.158 377 A CA 1.053 53.275 52.037 0.308 0.000 0.742 377 A CB -1.263 17.863 19.000 0.211 0.000 0.790 377 A HN 0.688 nan 8.150 nan 0.000 0.472 378 N N -0.128 118.664 118.700 0.152 0.000 2.236 378 N HA 0.315 5.054 4.740 -0.001 0.000 0.196 378 N C 0.445 176.006 175.510 0.086 0.000 1.114 378 N CA 0.466 53.575 53.050 0.098 0.000 0.859 378 N CB -0.475 38.052 38.487 0.067 0.000 0.982 378 N HN 0.257 nan 8.380 nan 0.000 0.493 379 A N 1.174 124.063 122.820 0.115 0.000 2.498 379 A HA 0.119 4.438 4.320 -0.001 0.000 0.239 379 A C 1.259 178.865 177.584 0.037 0.000 1.068 379 A CA -0.295 51.784 52.037 0.069 0.000 0.766 379 A CB 0.402 19.445 19.000 0.073 0.000 1.003 379 A HN 0.225 nan 8.150 nan 0.000 0.497 380 K N 1.255 121.628 120.400 -0.046 0.000 2.034 380 K HA -0.177 4.143 4.320 -0.001 0.000 0.214 380 K C 1.795 178.254 176.600 -0.235 0.000 1.051 380 K CA 1.812 58.018 56.287 -0.136 0.000 0.931 380 K CB -0.379 31.994 32.500 -0.212 0.000 0.715 380 K HN 0.540 nan 8.250 nan 0.000 0.446 381 V N 1.660 121.366 119.914 -0.346 0.000 2.568 381 V HA -0.251 3.868 4.120 -0.001 0.000 0.253 381 V C 2.295 178.463 176.094 0.123 0.000 1.072 381 V CA 2.387 64.584 62.300 -0.170 0.000 1.084 381 V CB -0.402 31.417 31.823 -0.006 0.000 0.676 381 V HN 0.501 nan 8.190 nan 0.000 0.469 382 S N -1.395 114.419 115.700 0.190 0.000 2.515 382 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 382 S C 1.731 176.403 174.600 0.120 0.000 0.987 382 S CA 0.854 59.149 58.200 0.158 0.000 0.936 382 S CB -0.110 63.194 63.200 0.172 0.000 0.766 382 S HN 0.579 nan 8.310 nan 0.000 0.528 383 K N 0.129 120.605 120.400 0.126 0.000 2.464 383 K HA 0.393 4.713 4.320 -0.001 0.000 0.206 383 K C 0.081 176.843 176.600 0.270 0.000 1.186 383 K CA 0.136 56.510 56.287 0.145 0.000 0.990 383 K CB 0.776 33.323 32.500 0.079 0.000 1.003 383 K HN 0.540 nan 8.250 nan 0.000 0.562 384 E N 1.310 121.663 120.200 0.256 0.000 2.266 384 E HA 0.145 4.495 4.350 -0.001 0.000 0.268 384 E C -1.341 175.479 176.600 0.365 0.000 0.879 384 E CA -0.380 56.222 56.400 0.337 0.000 0.762 384 E CB 2.036 31.912 29.700 0.294 0.000 1.199 384 E HN -0.009 nan 8.360 nan 0.000 0.422 385 E N 1.780 122.140 120.200 0.267 0.000 2.299 385 E HA 0.045 4.394 4.350 -0.001 0.000 0.272 385 E C 0.088 176.844 176.600 0.260 0.000 1.043 385 E CA 0.179 56.699 56.400 0.200 0.000 0.895 385 E CB 0.871 30.583 29.700 0.020 0.000 1.011 385 E HN 0.495 nan 8.360 nan 0.000 0.432 386 T N 4.345 119.063 114.554 0.274 0.000 2.809 386 T HA -0.094 4.256 4.350 -0.001 0.000 0.260 386 T C 0.229 175.007 174.700 0.130 0.000 1.039 386 T CA 0.327 62.483 62.100 0.092 0.000 1.141 386 T CB -0.227 68.739 68.868 0.163 0.000 0.869 386 T HN 0.673 nan 8.240 nan 0.000 0.437 387 F N 1.174 121.111 119.950 -0.022 0.000 3.039 387 F HA -0.048 4.478 4.527 -0.001 0.000 0.287 387 F C 0.689 176.485 175.800 -0.007 0.000 0.956 387 F CA 0.695 58.698 58.000 0.006 0.000 0.971 387 F CB -1.280 37.750 39.000 0.050 0.000 0.943 387 F HN 0.374 nan 8.300 nan 0.000 0.766 388 G N -0.656 108.139 108.800 -0.007 0.000 2.559 388 G HA2 0.583 4.543 3.960 -0.001 0.000 0.291 388 G HA3 0.583 4.543 3.960 -0.001 0.000 0.291 388 G C -3.142 171.748 174.900 -0.016 0.000 1.424 388 G CA -0.673 44.411 45.100 -0.027 0.000 0.786 388 G HN -0.190 nan 8.290 nan 0.000 0.485 389 P HA 0.279 nan 4.420 nan 0.000 0.218 389 P C -0.598 176.907 177.300 0.342 0.000 1.793 389 P CA -0.137 63.127 63.100 0.274 0.000 0.941 389 P CB 0.094 32.075 31.700 0.470 0.000 1.919 390 L N 0.421 121.702 121.223 0.098 0.000 2.325 390 L HA 0.741 5.080 4.340 -0.001 0.000 0.281 390 L C -0.620 176.257 176.870 0.013 0.000 1.004 390 L CA -0.888 54.029 54.840 0.130 0.000 0.823 390 L CB 1.685 43.813 42.059 0.115 0.000 1.236 390 L HN 0.023 nan 8.230 nan 0.000 0.415 391 A N 6.983 129.849 122.820 0.077 0.000 2.341 391 A HA 0.776 5.095 4.320 -0.001 0.000 0.326 391 A C -2.621 174.988 177.584 0.042 0.000 1.402 391 A CA -1.343 50.704 52.037 0.018 0.000 0.957 391 A CB -0.247 18.802 19.000 0.081 0.000 1.151 391 A HN 0.542 nan 8.150 nan 0.000 0.533 392 P HA 0.446 nan 4.420 nan 0.000 0.297 392 P C -0.990 176.272 177.300 -0.063 0.000 1.319 392 P CA -0.445 62.629 63.100 -0.042 0.000 0.810 392 P CB 1.299 32.980 31.700 -0.031 0.000 0.947 393 L N 4.972 126.124 121.223 -0.119 0.000 2.262 393 L HA 0.416 4.756 4.340 -0.001 0.000 0.288 393 L C -0.205 176.628 176.870 -0.061 0.000 1.035 393 L CA -0.120 54.718 54.840 -0.005 0.000 0.820 393 L CB -0.536 41.543 42.059 0.034 0.000 1.204 393 L HN 0.271 nan 8.230 nan 0.000 0.424 394 F N 2.727 122.667 119.950 -0.017 0.000 2.408 394 F HA 0.511 5.038 4.527 -0.001 0.000 0.344 394 F C 0.943 176.887 175.800 0.240 0.000 1.112 394 F CA -0.610 57.397 58.000 0.010 0.000 1.096 394 F CB 1.000 39.799 39.000 -0.336 0.000 1.129 394 F HN 0.358 nan 8.300 nan 0.000 0.486 395 R N 3.478 124.178 120.500 0.333 0.000 2.531 395 R HA 0.580 4.919 4.340 -0.001 0.000 0.273 395 R C -1.196 175.307 176.300 0.338 0.000 1.070 395 R CA -0.358 55.844 56.100 0.171 0.000 1.112 395 R CB 0.868 31.006 30.300 -0.270 0.000 1.049 395 R HN 0.688 nan 8.270 nan 0.000 0.508 396 F N -0.066 119.959 119.950 0.125 0.000 2.686 396 F HA 0.445 4.971 4.527 -0.001 0.000 0.311 396 F C -0.569 175.263 175.800 0.053 0.000 1.128 396 F CA -0.961 57.096 58.000 0.094 0.000 0.946 396 F CB 1.614 40.674 39.000 0.100 0.000 1.336 396 F HN 0.408 nan 8.300 nan 0.000 0.457 397 K N -0.427 120.118 120.400 0.242 0.000 2.424 397 K HA 0.198 4.518 4.320 -0.001 0.000 0.198 397 K C -1.025 175.718 176.600 0.239 0.000 1.190 397 K CA 0.294 56.642 56.287 0.101 0.000 0.935 397 K CB 0.477 33.025 32.500 0.081 0.000 1.087 397 K HN 0.721 nan 8.250 nan 0.000 0.524 398 D N 0.112 120.763 120.400 0.418 0.000 2.780 398 D HA 0.050 4.690 4.640 -0.001 0.000 0.242 398 D C 0.243 176.723 176.300 0.299 0.000 1.135 398 D CA -0.398 53.783 54.000 0.302 0.000 0.859 398 D CB 1.772 42.668 40.800 0.159 0.000 1.530 398 D HN 0.028 nan 8.370 nan 0.000 0.493 399 E N 2.702 123.077 120.200 0.292 0.000 2.038 399 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 399 E C 1.664 178.288 176.600 0.040 0.000 1.000 399 E CA 1.434 57.983 56.400 0.248 0.000 0.803 399 E CB -0.030 29.782 29.700 0.188 0.000 0.750 399 E HN 0.556 nan 8.360 nan 0.000 0.448 400 A N 1.064 123.897 122.820 0.022 0.000 1.908 400 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 400 A C 1.948 179.498 177.584 -0.056 0.000 1.181 400 A CA 2.114 54.136 52.037 -0.024 0.000 0.627 400 A CB -0.868 18.127 19.000 -0.009 0.000 0.818 400 A HN 0.458 nan 8.150 nan 0.000 0.445 401 D N -0.819 119.564 120.400 -0.029 0.000 2.092 401 D HA -0.140 4.500 4.640 -0.001 0.000 0.193 401 D C 1.798 177.991 176.300 -0.179 0.000 0.994 401 D CA 1.551 55.520 54.000 -0.052 0.000 0.828 401 D CB -0.268 40.549 40.800 0.028 0.000 0.963 401 D HN 0.105 nan 8.370 nan 0.000 0.450 402 V N 0.084 119.802 119.914 -0.326 0.000 2.490 402 V HA -0.171 3.948 4.120 -0.001 0.000 0.250 402 V C 2.316 178.090 176.094 -0.534 0.000 1.061 402 V CA 1.287 63.181 62.300 -0.677 0.000 1.064 402 V CB -0.336 30.643 31.823 -1.407 0.000 0.670 402 V HN 0.299 nan 8.190 nan 0.000 0.461 403 I N 0.083 120.459 120.570 -0.323 0.000 2.252 403 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 403 I C 2.651 178.656 176.117 -0.188 0.000 1.102 403 I CA 1.461 62.624 61.300 -0.230 0.000 1.385 403 I CB -0.588 37.320 38.000 -0.152 0.000 1.064 403 I HN 0.359 nan 8.210 nan 0.000 0.414 404 A N 0.011 122.732 122.820 -0.164 0.000 1.902 404 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 404 A C 2.258 179.754 177.584 -0.147 0.000 1.181 404 A CA 1.609 53.571 52.037 -0.124 0.000 0.623 404 A CB -0.604 18.343 19.000 -0.089 0.000 0.818 404 A HN 0.454 nan 8.150 nan 0.000 0.443 405 Q N -0.854 118.810 119.800 -0.227 0.000 2.079 405 Q HA -0.083 4.256 4.340 -0.001 0.000 0.200 405 Q C 2.465 178.295 176.000 -0.283 0.000 0.974 405 Q CA 1.298 56.946 55.803 -0.259 0.000 0.840 405 Q CB -0.364 28.155 28.738 -0.366 0.000 0.898 405 Q HN 0.686 nan 8.270 nan 0.000 0.430 406 A N 1.432 124.019 122.820 -0.387 0.000 1.908 406 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 406 A C 1.638 179.254 177.584 0.054 0.000 1.181 406 A CA 1.634 53.543 52.037 -0.213 0.000 0.627 406 A CB -0.385 18.469 19.000 -0.242 0.000 0.818 406 A HN 0.291 nan 8.150 nan 0.000 0.445 407 N N 0.109 118.806 118.700 -0.006 0.000 2.467 407 N HA -0.016 4.724 4.740 -0.001 0.000 0.184 407 N C -0.112 175.365 175.510 -0.055 0.000 1.106 407 N CA 0.551 53.593 53.050 -0.014 0.000 0.892 407 N CB -0.153 38.303 38.487 -0.052 0.000 0.969 407 N HN 0.437 nan 8.380 nan 0.000 0.454 408 D N 0.674 121.046 120.400 -0.047 0.000 2.688 408 D HA 0.088 4.727 4.640 -0.001 0.000 0.228 408 D C -0.688 175.585 176.300 -0.045 0.000 1.116 408 D CA 0.153 54.122 54.000 -0.052 0.000 1.023 408 D CB -0.228 40.544 40.800 -0.046 0.000 1.100 408 D HN -0.070 nan 8.370 nan 0.000 0.487 409 T N -0.893 113.615 114.554 -0.076 0.000 2.886 409 T HA 0.147 4.496 4.350 -0.001 0.000 0.330 409 T C 0.718 175.290 174.700 -0.214 0.000 1.488 409 T CA -0.444 61.586 62.100 -0.117 0.000 1.054 409 T CB 0.953 69.821 68.868 -0.000 0.000 1.348 409 T HN -0.047 nan 8.240 nan 0.000 0.489 410 E N 1.784 121.755 120.200 -0.382 0.000 2.358 410 E HA 0.201 4.550 4.350 -0.001 0.000 0.195 410 E C 0.506 176.884 176.600 -0.369 0.000 1.010 410 E CA 0.390 56.548 56.400 -0.403 0.000 0.856 410 E CB -0.578 28.852 29.700 -0.450 0.000 0.795 410 E HN 0.638 nan 8.360 nan 0.000 0.504 411 F N 0.186 120.115 119.950 -0.036 0.000 2.378 411 F HA 0.618 5.145 4.527 -0.001 0.000 0.319 411 F C 1.514 177.210 175.800 -0.174 0.000 1.155 411 F CA -0.224 57.756 58.000 -0.033 0.000 1.157 411 F CB 1.169 40.206 39.000 0.062 0.000 1.252 411 F HN 0.146 nan 8.300 nan 0.000 0.550 412 G N 1.234 110.074 108.800 0.067 0.000 5.061 412 G HA2 0.261 4.220 3.960 -0.001 0.000 0.213 412 G HA3 0.261 4.220 3.960 -0.001 0.000 0.213 412 G C -0.571 174.348 174.900 0.031 0.000 1.463 412 G CA -0.227 44.713 45.100 -0.267 0.000 0.617 412 G HN 0.509 nan 8.290 nan 0.000 0.289 413 L N 0.942 122.320 121.223 0.260 0.000 2.292 413 L HA 0.891 5.230 4.340 -0.001 0.000 0.196 413 L C 1.214 178.241 176.870 0.262 0.000 1.246 413 L CA 1.431 56.406 54.840 0.224 0.000 0.864 413 L CB -0.281 41.876 42.059 0.162 0.000 1.044 413 L HN 0.345 nan 8.230 nan 0.000 0.504 414 A N -0.778 122.160 122.820 0.196 0.000 2.340 414 A HA 0.857 5.177 4.320 -0.001 0.000 0.331 414 A C -0.951 176.415 177.584 -0.363 0.000 1.140 414 A CA 0.039 52.028 52.037 -0.081 0.000 0.801 414 A CB 0.996 19.922 19.000 -0.123 0.000 1.234 414 A HN 0.634 nan 8.150 nan 0.000 0.469 415 A N 0.631 123.055 122.820 -0.661 0.000 2.515 415 A HA 0.841 5.160 4.320 -0.001 0.000 0.296 415 A C -1.601 175.570 177.584 -0.688 0.000 1.094 415 A CA -0.459 51.153 52.037 -0.708 0.000 0.718 415 A CB 1.010 19.419 19.000 -0.986 0.000 1.307 415 A HN 0.899 nan 8.150 nan 0.000 0.408 416 Y N -0.320 119.915 120.300 -0.108 0.000 2.524 416 Y HA 0.695 5.244 4.550 -0.001 0.000 0.347 416 Y C -0.494 175.333 175.900 -0.121 0.000 1.005 416 Y CA -0.764 57.237 58.100 -0.166 0.000 1.025 416 Y CB 2.183 40.490 38.460 -0.256 0.000 1.275 416 Y HN 0.833 nan 8.280 nan 0.000 0.460 417 F N -0.634 119.225 119.950 -0.152 0.000 2.654 417 F HA 0.745 5.271 4.527 -0.001 0.000 0.308 417 F C -2.380 173.380 175.800 -0.067 0.000 1.108 417 F CA -1.921 56.040 58.000 -0.064 0.000 0.957 417 F CB 1.330 40.394 39.000 0.106 0.000 1.309 417 F HN 0.379 nan 8.300 nan 0.000 0.446 418 Y N 1.707 122.086 120.300 0.132 0.000 2.331 418 Y HA 0.812 5.361 4.550 -0.001 0.000 0.334 418 Y C -0.065 176.047 175.900 0.355 0.000 0.960 418 Y CA -0.658 57.500 58.100 0.096 0.000 1.130 418 Y CB 1.945 40.456 38.460 0.085 0.000 1.164 418 Y HN 1.096 nan 8.280 nan 0.000 0.458 419 A N 3.039 126.027 122.820 0.280 0.000 2.605 419 A HA 0.645 4.964 4.320 -0.001 0.000 0.294 419 A C -0.466 177.181 177.584 0.105 0.000 1.062 419 A CA -0.947 51.242 52.037 0.254 0.000 0.682 419 A CB 1.526 20.658 19.000 0.220 0.000 1.278 419 A HN 0.868 nan 8.150 nan 0.000 0.410 420 R N -0.158 120.398 120.500 0.092 0.000 2.316 420 R HA 0.118 4.457 4.340 -0.001 0.000 0.201 420 R C -0.454 175.873 176.300 0.045 0.000 0.888 420 R CA 0.167 56.302 56.100 0.058 0.000 1.041 420 R CB 0.326 30.667 30.300 0.069 0.000 1.115 420 R HN 0.797 nan 8.270 nan 0.000 0.559 421 D N 1.050 121.474 120.400 0.039 0.000 2.401 421 D HA -0.037 4.602 4.640 -0.001 0.000 0.254 421 D C 1.060 177.392 176.300 0.053 0.000 1.192 421 D CA -0.136 53.883 54.000 0.031 0.000 0.885 421 D CB 1.030 41.833 40.800 0.005 0.000 1.147 421 D HN -0.121 nan 8.370 nan 0.000 0.478 422 L N 3.648 124.917 121.223 0.076 0.000 1.990 422 L HA -0.198 4.141 4.340 -0.001 0.000 0.213 422 L C 2.059 179.063 176.870 0.224 0.000 1.072 422 L CA 1.787 56.719 54.840 0.153 0.000 0.755 422 L CB -0.684 41.458 42.059 0.138 0.000 0.889 422 L HN 0.459 nan 8.230 nan 0.000 0.432 423 S N -0.756 115.008 115.700 0.106 0.000 2.368 423 S HA -0.232 4.237 4.470 -0.001 0.000 0.225 423 S C 2.055 176.696 174.600 0.069 0.000 1.030 423 S CA 1.488 59.730 58.200 0.069 0.000 0.999 423 S CB -0.427 62.770 63.200 -0.007 0.000 0.844 423 S HN 0.469 nan 8.310 nan 0.000 0.459 424 R N 0.917 121.418 120.500 0.003 0.000 2.083 424 R HA -0.107 4.233 4.340 -0.001 0.000 0.237 424 R C 2.039 178.308 176.300 -0.051 0.000 1.137 424 R CA 1.604 57.643 56.100 -0.101 0.000 0.951 424 R CB -0.526 29.648 30.300 -0.210 0.000 0.851 424 R HN 0.253 nan 8.270 nan 0.000 0.434 425 V N 0.656 120.628 119.914 0.098 0.000 2.287 425 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 425 V C 2.089 178.268 176.094 0.141 0.000 1.053 425 V CA 2.013 64.446 62.300 0.221 0.000 1.027 425 V CB -0.603 31.287 31.823 0.110 0.000 0.646 425 V HN 0.267 nan 8.190 nan 0.000 0.447 426 F N 0.152 120.117 119.950 0.026 0.000 2.075 426 F HA -0.146 4.380 4.527 -0.001 0.000 0.297 426 F C 2.677 178.455 175.800 -0.037 0.000 1.113 426 F CA 1.824 59.825 58.000 0.002 0.000 1.218 426 F CB -0.404 38.587 39.000 -0.014 0.000 0.984 426 F HN -0.054 nan 8.300 nan 0.000 0.472 427 R N -0.175 120.396 120.500 0.118 0.000 2.083 427 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 427 R C 2.095 178.336 176.300 -0.099 0.000 1.137 427 R CA 1.815 57.913 56.100 -0.004 0.000 0.951 427 R CB -0.926 29.343 30.300 -0.050 0.000 0.851 427 R HN 0.189 nan 8.270 nan 0.000 0.434 428 V N -0.099 119.678 119.914 -0.229 0.000 2.323 428 V HA -0.111 4.008 4.120 -0.001 0.000 0.244 428 V C 2.425 178.322 176.094 -0.328 0.000 1.041 428 V CA 2.001 64.037 62.300 -0.440 0.000 1.025 428 V CB -0.946 30.292 31.823 -0.974 0.000 0.656 428 V HN 0.543 nan 8.190 nan 0.000 0.451 429 G N -0.336 108.382 108.800 -0.136 0.000 2.469 429 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.219 429 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.219 429 G C 1.482 176.380 174.900 -0.004 0.000 1.150 429 G CA 1.094 46.234 45.100 0.066 0.000 0.763 429 G HN 0.576 nan 8.290 nan 0.000 0.561 430 E N 0.213 120.406 120.200 -0.013 0.000 2.107 430 E HA 0.106 4.456 4.350 -0.001 0.000 0.191 430 E C 2.787 179.376 176.600 -0.019 0.000 0.982 430 E CA 0.650 57.049 56.400 -0.002 0.000 0.809 430 E CB -0.079 29.642 29.700 0.035 0.000 0.756 430 E HN 0.430 nan 8.360 nan 0.000 0.459 431 A N 0.767 123.561 122.820 -0.043 0.000 2.072 431 A HA 0.062 4.381 4.320 -0.001 0.000 0.216 431 A C 1.047 178.610 177.584 -0.035 0.000 1.156 431 A CA 0.011 52.018 52.037 -0.049 0.000 0.701 431 A CB -0.140 18.818 19.000 -0.071 0.000 0.816 431 A HN 0.079 nan 8.150 nan 0.000 0.458 432 L N 1.382 122.594 121.223 -0.017 0.000 2.462 432 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 432 L C 0.079 177.022 176.870 0.121 0.000 1.166 432 L CA -0.037 54.855 54.840 0.087 0.000 0.880 432 L CB 0.540 42.657 42.059 0.096 0.000 1.142 432 L HN 0.347 nan 8.230 nan 0.000 0.473 433 E N 4.467 124.708 120.200 0.069 0.000 2.110 433 E HA 0.181 4.530 4.350 -0.001 0.000 0.300 433 E C -1.401 174.938 176.600 -0.435 0.000 1.278 433 E CA -0.018 56.290 56.400 -0.153 0.000 1.365 433 E CB 0.109 29.674 29.700 -0.224 0.000 1.283 433 E HN 0.342 nan 8.360 nan 0.000 0.490 434 Y N -1.594 118.679 120.300 -0.045 0.000 2.553 434 Y HA 0.344 4.894 4.550 -0.001 0.000 0.347 434 Y C 1.314 177.176 175.900 -0.063 0.000 1.019 434 Y CA -1.039 57.035 58.100 -0.043 0.000 1.032 434 Y CB 1.759 40.186 38.460 -0.056 0.000 1.284 434 Y HN 0.214 nan 8.280 nan 0.000 0.466 435 G N 1.080 109.923 108.800 0.072 0.000 2.511 435 G HA2 0.109 4.069 3.960 -0.001 0.000 0.217 435 G HA3 0.109 4.069 3.960 -0.001 0.000 0.217 435 G C 0.105 174.969 174.900 -0.061 0.000 1.133 435 G CA 0.487 45.583 45.100 -0.006 0.000 0.792 435 G HN 0.414 nan 8.290 nan 0.000 0.539 436 I N 0.469 121.008 120.570 -0.051 0.000 2.499 436 I HA 0.398 4.567 4.170 -0.001 0.000 0.288 436 I C -1.290 174.707 176.117 -0.201 0.000 1.048 436 I CA -0.873 60.322 61.300 -0.176 0.000 1.062 436 I CB 2.963 40.845 38.000 -0.197 0.000 1.238 436 I HN -0.310 nan 8.210 nan 0.000 0.426 437 V N 4.614 124.395 119.914 -0.223 0.000 2.447 437 V HA 0.529 4.649 4.120 -0.001 0.000 0.292 437 V C 0.427 176.360 176.094 -0.268 0.000 1.021 437 V CA -0.594 61.567 62.300 -0.232 0.000 0.850 437 V CB 1.667 33.443 31.823 -0.077 0.000 1.005 437 V HN 0.891 nan 8.190 nan 0.000 0.426 438 G N 5.139 113.724 108.800 -0.358 0.000 2.339 438 G HA2 0.655 4.615 3.960 -0.001 0.000 0.287 438 G HA3 0.655 4.615 3.960 -0.001 0.000 0.287 438 G C -0.601 174.089 174.900 -0.349 0.000 1.163 438 G CA -0.292 44.686 45.100 -0.203 0.000 0.872 438 G HN 0.643 nan 8.290 nan 0.000 0.464 439 I N 2.531 122.819 120.570 -0.469 0.000 2.382 439 I HA 0.184 4.354 4.170 -0.001 0.000 0.285 439 I C -0.101 175.591 176.117 -0.709 0.000 1.007 439 I CA -0.819 59.998 61.300 -0.804 0.000 1.142 439 I CB 1.551 39.105 38.000 -0.742 0.000 1.289 439 I HN 0.480 nan 8.210 nan 0.000 0.453 440 N N 2.098 120.159 118.700 -1.065 0.000 2.708 440 N HA -0.182 4.558 4.740 -0.001 0.000 0.251 440 N C -0.130 174.943 175.510 -0.728 0.000 1.123 440 N CA 1.351 53.669 53.050 -1.219 0.000 0.739 440 N CB -0.894 37.273 38.487 -0.533 0.000 1.113 440 N HN 0.741 nan 8.380 nan 0.000 0.561 441 T N -2.622 111.626 114.554 -0.509 0.000 2.932 441 T HA 0.587 4.936 4.350 -0.001 0.000 0.318 441 T C 0.899 175.709 174.700 0.183 0.000 1.265 441 T CA 0.096 62.185 62.100 -0.018 0.000 1.036 441 T CB 1.479 70.336 68.868 -0.019 0.000 1.209 441 T HN 0.071 nan 8.240 nan 0.000 0.484 442 G N 1.355 110.320 108.800 0.277 0.000 2.986 442 G HA2 0.347 4.306 3.960 -0.001 0.000 0.213 442 G HA3 0.347 4.306 3.960 -0.001 0.000 0.213 442 G C 0.482 175.468 174.900 0.144 0.000 1.156 442 G CA 0.493 45.710 45.100 0.195 0.000 0.763 442 G HN 1.094 nan 8.290 nan 0.000 0.547 443 I N -0.720 119.946 120.570 0.160 0.000 2.420 443 I HA 0.635 4.804 4.170 -0.001 0.000 0.282 443 I C 0.592 176.791 176.117 0.136 0.000 1.019 443 I CA -1.505 59.872 61.300 0.128 0.000 1.130 443 I CB 0.115 38.153 38.000 0.063 0.000 1.262 443 I HN 0.230 nan 8.210 nan 0.000 0.454 444 I N 0.791 121.477 120.570 0.194 0.000 4.057 444 I HA 0.377 4.546 4.170 -0.001 0.000 0.334 444 I C 1.042 177.365 176.117 0.342 0.000 1.308 444 I CA 0.047 61.474 61.300 0.211 0.000 1.125 444 I CB 0.144 38.268 38.000 0.208 0.000 1.034 444 I HN 0.484 nan 8.210 nan 0.000 0.401 445 S N 3.386 119.194 115.700 0.179 0.000 2.525 445 S HA 0.313 4.783 4.470 -0.001 0.000 0.285 445 S C -0.186 174.437 174.600 0.039 0.000 1.283 445 S CA -0.098 58.083 58.200 -0.030 0.000 1.072 445 S CB -0.193 62.725 63.200 -0.469 0.000 0.867 445 S HN 0.801 nan 8.310 nan 0.000 0.492 446 N N 0.565 119.324 118.700 0.099 0.000 3.227 446 N HA 0.160 4.900 4.740 -0.001 0.000 0.241 446 N C -0.110 175.287 175.510 -0.187 0.000 1.480 446 N CA -0.868 52.206 53.050 0.040 0.000 0.886 446 N CB 0.490 38.979 38.487 0.005 0.000 1.406 446 N HN 0.349 nan 8.380 nan 0.000 0.514 447 E N -0.134 119.699 120.200 -0.611 0.000 2.447 447 E HA -0.007 4.342 4.350 -0.001 0.000 0.195 447 E C 0.987 176.939 176.600 -1.080 0.000 1.028 447 E CA 1.077 56.781 56.400 -1.161 0.000 0.876 447 E CB -0.184 28.564 29.700 -1.587 0.000 0.885 447 E HN 0.552 nan 8.360 nan 0.000 0.500 448 V N -1.850 117.541 119.914 -0.872 0.000 3.354 448 V HA 0.469 4.589 4.120 -0.001 0.000 0.258 448 V C 1.123 176.932 176.094 -0.475 0.000 1.159 448 V CA 0.229 61.863 62.300 -1.110 0.000 1.125 448 V CB -0.186 31.164 31.823 -0.787 0.000 0.774 448 V HN 0.293 nan 8.190 nan 0.000 0.464 449 A N 1.888 124.626 122.820 -0.135 0.000 2.325 449 A HA 0.839 5.159 4.320 -0.001 0.000 0.333 449 A C -2.853 174.820 177.584 0.149 0.000 1.155 449 A CA -2.165 49.876 52.037 0.005 0.000 0.814 449 A CB 0.816 19.776 19.000 -0.068 0.000 1.206 449 A HN 0.280 nan 8.150 nan 0.000 0.482 450 P HA 0.306 nan 4.420 nan 0.000 0.276 450 P C -1.231 176.067 177.300 -0.004 0.000 1.253 450 P CA 0.467 63.670 63.100 0.172 0.000 0.766 450 P CB 0.082 31.862 31.700 0.134 0.000 0.845 451 F N 2.942 122.949 119.950 0.095 0.000 2.449 451 F HA 0.707 5.233 4.527 -0.001 0.000 0.342 451 F C 1.060 176.894 175.800 0.055 0.000 1.127 451 F CA 0.249 58.289 58.000 0.067 0.000 0.975 451 F CB 2.311 41.364 39.000 0.089 0.000 1.146 451 F HN 0.496 nan 8.300 nan 0.000 0.444 452 G N 1.234 110.125 108.800 0.152 0.000 2.356 452 G HA2 0.490 4.450 3.960 -0.001 0.000 0.294 452 G HA3 0.490 4.450 3.960 -0.001 0.000 0.294 452 G C -1.571 173.367 174.900 0.064 0.000 1.423 452 G CA -0.387 44.778 45.100 0.107 0.000 0.806 452 G HN 0.840 nan 8.290 nan 0.000 0.527 453 G N -1.067 107.768 108.800 0.059 0.000 2.489 453 G HA2 0.798 4.757 3.960 -0.001 0.000 0.327 453 G HA3 0.798 4.757 3.960 -0.001 0.000 0.327 453 G C -0.046 174.866 174.900 0.019 0.000 1.189 453 G CA -0.284 44.846 45.100 0.050 0.000 0.962 453 G HN 1.385 nan 8.290 nan 0.000 0.486 454 I N -2.117 118.449 120.570 -0.008 0.000 3.076 454 I HA 0.798 4.967 4.170 -0.001 0.000 0.313 454 I C 0.508 176.604 176.117 -0.035 0.000 1.053 454 I CA -0.954 60.325 61.300 -0.035 0.000 1.048 454 I CB 1.655 39.614 38.000 -0.069 0.000 1.264 454 I HN 0.729 nan 8.210 nan 0.000 0.498 455 K N 1.087 121.460 120.400 -0.045 0.000 1.844 455 K HA -0.299 4.020 4.320 -0.001 0.000 0.160 455 K C 1.041 177.643 176.600 0.003 0.000 1.448 455 K CA 1.382 57.643 56.287 -0.044 0.000 0.446 455 K CB -1.766 30.680 32.500 -0.089 0.000 0.635 455 K HN 0.853 nan 8.250 nan 0.000 0.848 456 A N 0.529 123.361 122.820 0.019 0.000 2.209 456 A HA 0.002 4.322 4.320 -0.001 0.000 0.212 456 A C 1.725 179.423 177.584 0.191 0.000 1.158 456 A CA 1.771 53.861 52.037 0.088 0.000 0.742 456 A CB -0.294 18.733 19.000 0.045 0.000 0.790 456 A HN 0.418 nan 8.150 nan 0.000 0.472 457 S N -0.831 114.978 115.700 0.182 0.000 2.603 457 S HA 0.389 4.858 4.470 -0.001 0.000 0.229 457 S C 0.950 175.612 174.600 0.102 0.000 0.972 457 S CA 0.717 59.014 58.200 0.162 0.000 0.935 457 S CB -0.161 63.129 63.200 0.148 0.000 0.769 457 S HN 1.307 nan 8.310 nan 0.000 0.536 458 G N 0.061 108.912 108.800 0.084 0.000 2.357 458 G HA2 0.243 4.203 3.960 -0.001 0.000 0.289 458 G HA3 0.243 4.203 3.960 -0.001 0.000 0.289 458 G C -2.187 172.743 174.900 0.049 0.000 1.302 458 G CA -1.106 44.038 45.100 0.072 0.000 0.936 458 G HN 0.187 nan 8.290 nan 0.000 0.513 459 L N 0.186 121.437 121.223 0.048 0.000 2.482 459 L HA 0.712 5.051 4.340 -0.001 0.000 0.263 459 L C 0.729 177.619 176.870 0.033 0.000 0.957 459 L CA 0.110 54.969 54.840 0.031 0.000 0.836 459 L CB 1.991 44.064 42.059 0.024 0.000 1.324 459 L HN 2.510 nan 8.230 nan 0.000 0.406 460 G N 1.952 110.770 108.800 0.029 0.000 2.828 460 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.463 460 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.463 460 G C -1.309 173.635 174.900 0.073 0.000 1.394 460 G CA -0.866 44.260 45.100 0.044 0.000 0.862 460 G HN 0.498 nan 8.290 nan 0.000 0.540 461 R N 0.275 120.846 120.500 0.118 0.000 2.744 461 R HA 0.586 4.926 4.340 -0.001 0.000 0.279 461 R C -0.300 176.143 176.300 0.238 0.000 0.977 461 R CA -0.728 55.473 56.100 0.168 0.000 0.906 461 R CB 1.849 32.251 30.300 0.169 0.000 1.197 461 R HN 0.760 nan 8.270 nan 0.000 0.463 462 E N 0.062 120.426 120.200 0.273 0.000 2.221 462 E HA 0.595 4.945 4.350 -0.001 0.000 0.268 462 E C -0.141 176.737 176.600 0.463 0.000 0.933 462 E CA -0.688 55.897 56.400 0.308 0.000 0.809 462 E CB 2.056 31.839 29.700 0.138 0.000 1.190 462 E HN 0.756 nan 8.360 nan 0.000 0.406 463 G N 1.736 110.921 108.800 0.642 0.000 2.860 463 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.553 463 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.553 463 G C -0.033 175.090 174.900 0.371 0.000 1.439 463 G CA -0.145 45.281 45.100 0.543 0.000 0.879 463 G HN 1.578 nan 8.290 nan 0.000 0.545 464 S N -1.903 113.736 115.700 -0.101 0.000 3.849 464 S HA -0.194 4.276 4.470 -0.001 0.000 0.654 464 S C 1.505 176.434 174.600 0.548 0.000 1.808 464 S CA 1.568 59.824 58.200 0.094 0.000 1.951 464 S CB -0.914 62.403 63.200 0.195 0.000 0.330 464 S HN 2.666 nan 8.310 nan 0.000 1.627 465 K N 0.089 120.722 120.400 0.389 0.000 2.209 465 K HA -0.136 4.183 4.320 -0.001 0.000 0.204 465 K C 1.704 178.351 176.600 0.078 0.000 1.048 465 K CA 2.052 58.434 56.287 0.158 0.000 0.940 465 K CB -0.581 31.869 32.500 -0.083 0.000 0.729 465 K HN 0.691 nan 8.250 nan 0.000 0.451 466 Y N 1.810 122.281 120.300 0.285 0.000 2.293 466 Y HA 0.026 4.576 4.550 -0.001 0.000 0.291 466 Y C 2.859 178.929 175.900 0.283 0.000 1.137 466 Y CA 1.117 59.355 58.100 0.230 0.000 1.202 466 Y CB -0.817 37.742 38.460 0.164 0.000 0.990 466 Y HN 0.255 nan 8.280 nan 0.000 0.537 467 G N 0.090 109.208 108.800 0.532 0.000 2.442 467 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 467 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 467 G C 1.708 176.831 174.900 0.373 0.000 1.141 467 G CA 1.061 46.479 45.100 0.529 0.000 0.763 467 G HN 0.495 nan 8.290 nan 0.000 0.554 468 I N 0.011 120.814 120.570 0.389 0.000 2.761 468 I HA -0.008 4.161 4.170 -0.001 0.000 0.261 468 I C 2.310 178.568 176.117 0.235 0.000 1.198 468 I CA 0.576 62.003 61.300 0.212 0.000 1.482 468 I CB 0.067 38.194 38.000 0.211 0.000 1.100 468 I HN 0.066 nan 8.210 nan 0.000 0.445 469 E N 0.767 121.102 120.200 0.224 0.000 2.204 469 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 469 E C 1.387 178.063 176.600 0.126 0.000 0.990 469 E CA 1.019 57.520 56.400 0.168 0.000 0.821 469 E CB -0.292 29.516 29.700 0.180 0.000 0.750 469 E HN 0.575 nan 8.360 nan 0.000 0.477 470 D N -0.430 120.041 120.400 0.117 0.000 2.310 470 D HA -0.126 4.514 4.640 -0.001 0.000 0.212 470 D C 0.909 177.061 176.300 -0.247 0.000 0.965 470 D CA 0.791 54.750 54.000 -0.069 0.000 0.879 470 D CB -0.074 40.645 40.800 -0.135 0.000 0.921 470 D HN 0.347 nan 8.370 nan 0.000 0.510 471 Y N -0.274 120.039 120.300 0.021 0.000 2.467 471 Y HA 0.303 4.852 4.550 -0.001 0.000 0.250 471 Y C 0.686 176.601 175.900 0.025 0.000 1.155 471 Y CA -0.165 57.943 58.100 0.014 0.000 1.249 471 Y CB 0.572 39.023 38.460 -0.016 0.000 1.146 471 Y HN -0.217 nan 8.280 nan 0.000 0.524 472 L N 0.273 121.573 121.223 0.129 0.000 2.322 472 L HA 0.477 4.817 4.340 -0.001 0.000 0.269 472 L C -0.272 176.635 176.870 0.061 0.000 1.012 472 L CA -0.986 53.910 54.840 0.093 0.000 0.815 472 L CB 1.705 43.816 42.059 0.088 0.000 1.295 472 L HN -0.114 nan 8.230 nan 0.000 0.438 473 E N 2.094 122.327 120.200 0.055 0.000 2.171 473 E HA 0.445 4.795 4.350 -0.001 0.000 0.271 473 E C -0.796 175.835 176.600 0.052 0.000 0.916 473 E CA -0.620 55.808 56.400 0.047 0.000 0.774 473 E CB 2.736 32.461 29.700 0.040 0.000 1.128 473 E HN 0.398 nan 8.360 nan 0.000 0.403 474 I N 2.486 123.090 120.570 0.056 0.000 2.496 474 I HA 0.052 4.222 4.170 -0.001 0.000 0.285 474 I C 0.714 176.875 176.117 0.073 0.000 1.080 474 I CA 0.270 61.609 61.300 0.065 0.000 1.404 474 I CB 0.450 38.489 38.000 0.065 0.000 1.403 474 I HN 0.088 nan 8.210 nan 0.000 0.539 475 K N 7.202 127.651 120.400 0.081 0.000 2.358 475 K HA 0.249 4.568 4.320 -0.001 0.000 0.260 475 K C -1.406 175.277 176.600 0.139 0.000 0.956 475 K CA -0.660 55.678 56.287 0.086 0.000 0.834 475 K CB 1.184 33.714 32.500 0.050 0.000 1.102 475 K HN 0.454 nan 8.250 nan 0.000 0.431 476 Y N 5.736 126.045 120.300 0.016 0.000 2.341 476 Y HA 0.361 4.911 4.550 -0.001 0.000 0.340 476 Y C -1.049 174.861 175.900 0.016 0.000 0.997 476 Y CA -0.773 57.337 58.100 0.016 0.000 1.149 476 Y CB 0.764 39.229 38.460 0.009 0.000 1.171 476 Y HN 0.548 nan 8.280 nan 0.000 0.494 477 M N 7.140 126.653 119.600 -0.145 0.000 2.294 477 M HA 0.351 4.830 4.480 -0.001 0.000 0.335 477 M C -1.280 174.831 176.300 -0.315 0.000 1.079 477 M CA -0.641 54.490 55.300 -0.283 0.000 0.982 477 M CB 1.580 34.131 32.600 -0.082 0.000 1.651 477 M HN 0.805 nan 8.290 nan 0.000 0.437 478 C N 5.778 124.841 119.300 -0.395 0.000 2.293 478 C HA 0.691 5.151 4.460 -0.001 0.000 0.323 478 C C -0.727 174.230 174.990 -0.055 0.000 1.240 478 C CA -0.569 58.355 59.018 -0.157 0.000 1.497 478 C CB -0.627 27.000 27.740 -0.188 0.000 2.171 478 C HN 0.819 nan 8.230 nan 0.000 0.465 479 I N 5.341 125.915 120.570 0.006 0.000 2.336 479 I HA 0.487 4.656 4.170 -0.001 0.000 0.292 479 I C 1.065 177.188 176.117 0.011 0.000 0.991 479 I CA 0.432 61.732 61.300 0.000 0.000 1.227 479 I CB 1.462 39.464 38.000 0.003 0.000 1.366 479 I HN 0.801 nan 8.210 nan 0.000 0.466 480 G N 6.548 115.349 108.800 0.002 0.000 2.333 480 G HA2 0.534 4.493 3.960 -0.001 0.000 0.290 480 G HA3 0.534 4.493 3.960 -0.001 0.000 0.290 480 G C -0.406 174.490 174.900 -0.006 0.000 1.150 480 G CA -0.246 44.853 45.100 -0.002 0.000 0.895 480 G HN 0.230 nan 8.290 nan 0.000 0.444 481 L N 0.000 121.217 121.223 -0.011 0.000 2.949 481 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 481 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 481 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 481 L HN 0.000 nan 8.230 nan 0.000 0.502