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 3fnb_1_A DATA FIRST_RESID 8 DATA SEQUENCE LKRQDYKIKF NNKDXDFCFN WXLGIGQIIG XSAGELFYIA SGIRDGNPTD DATA SEQUENCE WCKRFNEHAD YLEDEVERVK KVGYRDLISH LYFSACFSIR AALQFTDPKD DATA SEQUENCE SEFXENFRRX EKLFXLAVDN SKIPLKSIEV PFEGELLPGY AIISEDKAQD DATA SEQUENCE TLIVVGGGDT SREDLFYXLG YSGWEHDYNV LXVDLPGQGK NPNQGLHFEV DATA SEQUENCE DARAAISAIL DWYQAPTEKI AIAGFSGGGY FTAQAVEKDK RIKAWIASTP DATA SEQUENCE IYDVAEVFRI SFSXXXXXXX XXXXXXXXXX XSVNKVAEVN LNKYAWQFGQ DATA SEQUENCE VDFITSVNEV LEQAQIVDYN KIDVPSLFLV GAGEDSELXR QSQVLYDNFK DATA SEQUENCE QRGIDVTLRK FSSESGADAH CQVNNFRLXH YQVFEWLNHI FK 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.833 176.870 -0.062 0.000 1.165 8 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 8 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 9 K N 1.073 121.428 120.400 -0.075 0.000 2.078 9 K HA 0.248 4.568 4.320 -0.000 0.000 0.203 9 K C 1.664 178.136 176.600 -0.213 0.000 1.043 9 K CA 1.179 57.380 56.287 -0.142 0.000 0.960 9 K CB 0.266 32.682 32.500 -0.140 0.000 0.761 9 K HN 0.504 nan 8.250 nan 0.000 0.448 10 R N -0.313 120.061 120.500 -0.211 0.000 2.446 10 R HA 0.188 4.528 4.340 -0.000 0.000 0.254 10 R C -0.441 175.834 176.300 -0.041 0.000 0.918 10 R CA -0.027 55.883 56.100 -0.317 0.000 1.069 10 R CB 1.060 30.825 30.300 -0.892 0.000 1.194 10 R HN 0.378 nan 8.270 nan 0.000 0.534 11 Q N -1.905 117.927 119.800 0.054 0.000 2.776 11 Q HA 0.205 4.544 4.340 -0.000 0.000 0.289 11 Q C -1.338 174.727 176.000 0.108 0.000 0.912 11 Q CA -0.742 55.145 55.803 0.139 0.000 0.789 11 Q CB 1.004 29.963 28.738 0.368 0.000 1.498 11 Q HN -0.226 nan 8.270 nan 0.000 0.408 12 D N -0.448 119.982 120.400 0.049 0.000 2.454 12 D HA 0.144 4.784 4.640 -0.000 0.000 0.214 12 D C -0.700 175.715 176.300 0.191 0.000 1.088 12 D CA 0.766 54.792 54.000 0.044 0.000 0.855 12 D CB 0.628 41.388 40.800 -0.068 0.000 1.025 12 D HN 0.458 nan 8.370 nan 0.000 0.502 13 Y N -0.262 120.086 120.300 0.080 0.000 2.425 13 Y HA 0.530 5.080 4.550 -0.000 0.000 0.344 13 Y C -0.280 175.684 175.900 0.107 0.000 0.969 13 Y CA -2.234 55.914 58.100 0.080 0.000 1.052 13 Y CB 0.311 38.813 38.460 0.070 0.000 1.215 13 Y HN -0.425 nan 8.280 nan 0.000 0.451 14 K N 3.762 124.256 120.400 0.157 0.000 2.322 14 K HA 0.245 4.565 4.320 -0.000 0.000 0.283 14 K C 0.035 176.583 176.600 -0.085 0.000 1.042 14 K CA -0.116 56.206 56.287 0.059 0.000 0.958 14 K CB 0.652 33.196 32.500 0.072 0.000 0.984 14 K HN 0.812 nan 8.250 nan 0.000 0.473 15 I N 3.420 123.966 120.570 -0.040 0.000 2.899 15 I HA -0.024 4.146 4.170 -0.000 0.000 0.257 15 I C 1.677 177.828 176.117 0.055 0.000 1.115 15 I CA 1.014 62.306 61.300 -0.013 0.000 1.451 15 I CB -0.540 37.525 38.000 0.107 0.000 1.251 15 I HN 0.629 nan 8.210 nan 0.000 0.456 16 K N -0.366 120.019 120.400 -0.025 0.000 2.770 16 K HA 0.208 4.528 4.320 -0.000 0.000 0.195 16 K C -0.131 176.182 176.600 -0.478 0.000 1.515 16 K CA 0.206 56.283 56.287 -0.351 0.000 1.199 16 K CB 0.281 32.265 32.500 -0.861 0.000 1.681 16 K HN -0.070 nan 8.250 nan 0.000 0.586 17 F N 1.771 121.699 119.950 -0.035 0.000 2.458 17 F HA 0.409 4.935 4.527 -0.000 0.000 0.330 17 F C 1.155 176.964 175.800 0.014 0.000 1.082 17 F CA -0.986 57.001 58.000 -0.021 0.000 0.995 17 F CB 1.497 40.491 39.000 -0.011 0.000 1.170 17 F HN -0.073 nan 8.300 nan 0.000 0.478 18 N N 0.474 119.294 118.700 0.200 0.000 2.250 18 N HA -0.139 4.601 4.740 -0.000 0.000 0.181 18 N C 0.406 175.980 175.510 0.107 0.000 1.017 18 N CA 0.541 53.663 53.050 0.121 0.000 0.866 18 N CB -0.272 38.261 38.487 0.076 0.000 0.985 18 N HN 0.513 nan 8.380 nan 0.000 0.429 19 N N 2.447 121.202 118.700 0.092 0.000 2.414 19 N HA -0.070 4.670 4.740 -0.000 0.000 0.268 19 N C 0.608 176.157 175.510 0.066 0.000 1.286 19 N CA 0.364 53.426 53.050 0.021 0.000 0.896 19 N CB 0.631 39.066 38.487 -0.087 0.000 1.093 19 N HN 0.153 nan 8.380 nan 0.000 0.480 20 K N 2.026 122.468 120.400 0.069 0.000 2.148 20 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 20 K C 0.298 176.996 176.600 0.165 0.000 1.050 20 K CA 0.661 57.022 56.287 0.124 0.000 0.942 20 K CB 0.123 32.679 32.500 0.093 0.000 0.724 20 K HN 0.641 nan 8.250 nan 0.000 0.446 24 F N 1.673 121.801 119.950 0.297 0.000 2.134 24 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 24 F C 1.929 177.968 175.800 0.397 0.000 1.097 24 F CA 1.966 60.148 58.000 0.304 0.000 1.264 24 F CB -0.289 38.856 39.000 0.240 0.000 1.001 24 F HN 0.229 nan 8.300 nan 0.000 0.479 25 C N -0.031 119.422 119.300 0.255 0.000 2.435 25 C HA -0.128 4.331 4.460 -0.000 0.000 0.279 25 C C 2.583 177.746 174.990 0.288 0.000 1.321 25 C CA 0.758 59.888 59.018 0.186 0.000 1.752 25 C CB -1.803 25.979 27.740 0.069 0.000 1.959 25 C HN 0.623 nan 8.230 nan 0.000 0.500 26 F N 2.646 122.809 119.950 0.356 0.000 2.102 26 F HA -0.116 4.410 4.527 -0.000 0.000 0.298 26 F C 2.257 178.139 175.800 0.136 0.000 1.105 26 F CA 1.996 60.231 58.000 0.392 0.000 1.239 26 F CB -0.713 38.603 39.000 0.527 0.000 0.991 26 F HN 0.149 nan 8.300 nan 0.000 0.474 27 N N 0.133 118.892 118.700 0.099 0.000 2.094 27 N HA -0.236 4.503 4.740 -0.000 0.000 0.191 27 N C 0.582 176.016 175.510 -0.127 0.000 1.023 27 N CA 1.101 54.116 53.050 -0.058 0.000 0.857 27 N CB -0.642 37.873 38.487 0.046 0.000 1.013 27 N HN 0.423 nan 8.380 nan 0.000 0.426 31 G N 0.980 109.707 108.800 -0.122 0.000 2.418 31 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 31 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 31 G C 1.284 176.243 174.900 0.099 0.000 1.158 31 G CA 1.202 46.254 45.100 -0.080 0.000 0.771 31 G HN 0.264 nan 8.290 nan 0.000 0.545 32 I N 1.360 121.937 120.570 0.011 0.000 2.248 32 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 32 I C 2.927 178.898 176.117 -0.243 0.000 1.107 32 I CA 1.066 62.168 61.300 -0.330 0.000 1.373 32 I CB -0.277 37.266 38.000 -0.762 0.000 1.055 32 I HN 0.260 nan 8.210 nan 0.000 0.418 33 G N -0.477 108.243 108.800 -0.133 0.000 2.534 33 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 33 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 33 G C 1.522 176.423 174.900 0.003 0.000 1.128 33 G CA 0.183 45.250 45.100 -0.054 0.000 0.784 33 G HN 0.442 nan 8.290 nan 0.000 0.542 34 Q N -0.444 119.367 119.800 0.018 0.000 2.230 34 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 34 Q C 1.933 177.970 176.000 0.063 0.000 0.963 34 Q CA 0.784 56.618 55.803 0.051 0.000 0.866 34 Q CB -0.021 28.756 28.738 0.064 0.000 0.931 34 Q HN 0.402 nan 8.270 nan 0.000 0.452 35 I N -0.072 120.523 120.570 0.041 0.000 2.810 35 I HA 0.268 4.437 4.170 -0.000 0.000 0.262 35 I C 0.871 177.002 176.117 0.024 0.000 1.131 35 I CA 0.475 61.807 61.300 0.053 0.000 1.453 35 I CB 0.480 38.500 38.000 0.034 0.000 1.161 35 I HN 0.176 nan 8.210 nan 0.000 0.444 36 I N -0.920 119.620 120.570 -0.050 0.000 2.771 36 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 36 I C -0.403 175.699 176.117 -0.026 0.000 1.527 36 I CA -0.016 61.238 61.300 -0.077 0.000 1.024 36 I CB 1.452 39.306 38.000 -0.243 0.000 1.388 36 I HN 0.366 nan 8.210 nan 0.000 0.447 40 A N 0.847 123.744 122.820 0.128 0.000 1.972 40 A HA 0.259 4.579 4.320 -0.000 0.000 0.219 40 A C 2.093 179.866 177.584 0.316 0.000 1.169 40 A CA 2.158 54.337 52.037 0.237 0.000 0.635 40 A CB -1.680 17.463 19.000 0.239 0.000 0.810 40 A HN 1.614 nan 8.150 nan 0.000 0.446 41 G N -0.342 108.567 108.800 0.182 0.000 2.459 41 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 41 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 41 G C 1.439 176.439 174.900 0.166 0.000 1.183 41 G CA 1.054 46.247 45.100 0.155 0.000 0.776 41 G HN 0.639 nan 8.290 nan 0.000 0.552 42 E N -0.419 119.852 120.200 0.118 0.000 2.051 42 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 42 E C 2.563 179.157 176.600 -0.009 0.000 0.991 42 E CA 0.558 56.979 56.400 0.035 0.000 0.799 42 E CB -0.147 29.579 29.700 0.044 0.000 0.748 42 E HN 0.182 nan 8.360 nan 0.000 0.449 43 L N -0.177 121.071 121.223 0.043 0.000 2.046 43 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 43 L C 2.113 179.040 176.870 0.095 0.000 1.077 43 L CA 1.662 56.510 54.840 0.013 0.000 0.747 43 L CB -0.962 41.041 42.059 -0.094 0.000 0.896 43 L HN 0.146 nan 8.230 nan 0.000 0.432 44 F N -2.106 117.954 119.950 0.183 0.000 2.259 44 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 44 F C 2.526 178.324 175.800 -0.003 0.000 1.088 44 F CA 1.066 59.144 58.000 0.130 0.000 1.358 44 F CB -0.664 38.401 39.000 0.108 0.000 1.040 44 F HN 0.060 nan 8.300 nan 0.000 0.505 45 Y N 0.930 121.267 120.300 0.062 0.000 2.097 45 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 45 Y C 2.198 177.998 175.900 -0.168 0.000 1.152 45 Y CA 1.604 59.667 58.100 -0.062 0.000 1.136 45 Y CB -0.658 37.744 38.460 -0.098 0.000 0.975 45 Y HN 0.008 nan 8.280 nan 0.000 0.498 46 I N 0.338 120.732 120.570 -0.294 0.000 2.163 46 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 46 I C 2.662 178.480 176.117 -0.497 0.000 1.085 46 I CA 1.522 62.494 61.300 -0.547 0.000 1.347 46 I CB -0.842 36.655 38.000 -0.838 0.000 1.044 46 I HN 0.367 nan 8.210 nan 0.000 0.408 47 A N 0.526 123.134 122.820 -0.354 0.000 2.019 47 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 47 A C 2.439 179.887 177.584 -0.227 0.000 1.164 47 A CA 1.856 53.732 52.037 -0.268 0.000 0.644 47 A CB -0.778 17.902 19.000 -0.534 0.000 0.805 47 A HN 0.558 nan 8.150 nan 0.000 0.449 48 S N -0.615 114.927 115.700 -0.264 0.000 2.442 48 S HA 0.038 4.508 4.470 -0.000 0.000 0.236 48 S C 1.567 176.042 174.600 -0.208 0.000 1.007 48 S CA 1.245 59.313 58.200 -0.221 0.000 0.965 48 S CB -0.608 62.455 63.200 -0.227 0.000 0.773 48 S HN 0.692 nan 8.310 nan 0.000 0.504 49 G N 0.488 109.134 108.800 -0.257 0.000 3.371 49 G HA2 0.478 4.438 3.960 -0.000 0.000 0.248 49 G HA3 0.478 4.438 3.960 -0.000 0.000 0.248 49 G C 0.073 174.919 174.900 -0.089 0.000 1.161 49 G CA -0.461 44.526 45.100 -0.189 0.000 0.796 49 G HN 0.541 nan 8.290 nan 0.000 0.539 50 I N 1.097 121.657 120.570 -0.017 0.000 2.382 50 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 50 I C 0.035 176.251 176.117 0.165 0.000 1.002 50 I CA -0.922 60.435 61.300 0.095 0.000 1.135 50 I CB 1.697 39.813 38.000 0.194 0.000 1.288 50 I HN -0.082 nan 8.210 nan 0.000 0.448 51 R N 3.456 124.011 120.500 0.091 0.000 2.570 51 R HA 0.021 4.361 4.340 -0.000 0.000 0.277 51 R C -0.055 176.307 176.300 0.103 0.000 1.039 51 R CA -0.330 55.821 56.100 0.086 0.000 1.065 51 R CB 0.328 30.647 30.300 0.033 0.000 0.964 51 R HN 0.473 nan 8.270 nan 0.000 0.428 52 D N 1.632 122.127 120.400 0.158 0.000 2.472 52 D HA -0.006 4.634 4.640 -0.000 0.000 0.248 52 D C 1.030 177.315 176.300 -0.024 0.000 1.174 52 D CA 1.515 55.623 54.000 0.180 0.000 0.883 52 D CB 0.576 41.507 40.800 0.218 0.000 1.149 52 D HN 0.749 nan 8.370 nan 0.000 0.488 53 G N 3.862 112.550 108.800 -0.186 0.000 2.153 53 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 53 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 53 G C 0.403 175.172 174.900 -0.219 0.000 0.994 53 G CA 0.018 44.977 45.100 -0.234 0.000 0.698 53 G HN 0.640 nan 8.290 nan 0.000 0.521 54 N N 0.712 119.305 118.700 -0.177 0.000 2.589 54 N HA 0.358 5.097 4.740 -0.000 0.000 0.232 54 N C -0.872 174.577 175.510 -0.101 0.000 1.015 54 N CA -1.687 51.296 53.050 -0.111 0.000 0.931 54 N CB 1.689 40.156 38.487 -0.033 0.000 1.150 54 N HN 0.126 nan 8.380 nan 0.000 0.512 55 P HA -0.011 nan 4.420 nan 0.000 0.225 55 P C 1.029 178.386 177.300 0.095 0.000 1.156 55 P CA 0.730 63.758 63.100 -0.120 0.000 0.787 55 P CB 0.463 32.016 31.700 -0.245 0.000 0.802 56 T N 0.624 115.212 114.554 0.056 0.000 2.652 56 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 56 T C 1.368 176.142 174.700 0.124 0.000 1.039 56 T CA 1.943 64.096 62.100 0.089 0.000 1.153 56 T CB -0.963 67.932 68.868 0.045 0.000 0.863 56 T HN 0.122 nan 8.240 nan 0.000 0.428 57 D N 0.262 120.723 120.400 0.101 0.000 2.106 57 D HA -0.128 4.511 4.640 -0.000 0.000 0.191 57 D C 1.647 178.058 176.300 0.185 0.000 0.997 57 D CA 0.787 54.849 54.000 0.103 0.000 0.834 57 D CB -0.499 40.344 40.800 0.072 0.000 0.956 57 D HN 0.457 nan 8.370 nan 0.000 0.448 58 W N 1.557 122.891 121.300 0.058 0.000 2.315 58 W HA -0.293 4.367 4.660 -0.000 0.000 0.323 58 W C 2.139 178.835 176.519 0.295 0.000 1.233 58 W CA 1.498 58.961 57.345 0.198 0.000 1.267 58 W CB -0.908 28.674 29.460 0.204 0.000 1.160 58 W HN 0.053 nan 8.180 nan 0.000 0.474 59 C N 1.013 120.646 119.300 0.555 0.000 2.413 59 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 59 C C 2.677 177.801 174.990 0.222 0.000 1.265 59 C CA 1.456 60.705 59.018 0.386 0.000 1.752 59 C CB -1.189 26.728 27.740 0.295 0.000 1.998 59 C HN 0.333 nan 8.230 nan 0.000 0.489 60 K N 0.262 120.759 120.400 0.162 0.000 2.031 60 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 60 K C 2.395 179.026 176.600 0.051 0.000 1.049 60 K CA 0.846 57.189 56.287 0.093 0.000 0.939 60 K CB -0.202 32.338 32.500 0.066 0.000 0.717 60 K HN 0.333 nan 8.250 nan 0.000 0.438 61 R N 0.656 121.151 120.500 -0.007 0.000 2.083 61 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 61 R C 2.232 178.444 176.300 -0.147 0.000 1.137 61 R CA 1.452 57.469 56.100 -0.138 0.000 0.951 61 R CB -0.978 29.131 30.300 -0.318 0.000 0.851 61 R HN 0.202 nan 8.270 nan 0.000 0.434 62 F N 1.108 120.984 119.950 -0.122 0.000 2.186 62 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 62 F C 2.012 177.822 175.800 0.017 0.000 1.090 62 F CA 1.268 59.207 58.000 -0.101 0.000 1.307 62 F CB -0.454 38.400 39.000 -0.243 0.000 1.019 62 F HN 0.165 nan 8.300 nan 0.000 0.489 63 N N -0.122 118.687 118.700 0.182 0.000 2.188 63 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 63 N C 1.825 177.400 175.510 0.108 0.000 1.018 63 N CA 1.189 54.315 53.050 0.127 0.000 0.858 63 N CB -0.219 38.325 38.487 0.096 0.000 0.989 63 N HN 0.439 nan 8.380 nan 0.000 0.426 64 E N -0.034 120.226 120.200 0.100 0.000 2.285 64 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 64 E C 1.368 178.057 176.600 0.148 0.000 0.997 64 E CA 0.963 57.422 56.400 0.098 0.000 0.845 64 E CB -0.211 29.532 29.700 0.073 0.000 0.782 64 E HN 0.512 nan 8.360 nan 0.000 0.491 65 H N 1.357 120.466 119.070 0.065 0.000 2.389 65 H HA 0.090 4.646 4.556 -0.000 0.000 0.299 65 H C 2.076 177.505 175.328 0.169 0.000 1.081 65 H CA 1.960 58.078 56.048 0.118 0.000 1.345 65 H CB -0.096 29.692 29.762 0.043 0.000 1.393 65 H HN 0.285 nan 8.280 nan 0.000 0.520 66 A N 0.343 123.233 122.820 0.117 0.000 1.933 66 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 66 A C 2.017 179.594 177.584 -0.012 0.000 1.175 66 A CA 1.782 53.839 52.037 0.034 0.000 0.628 66 A CB -0.337 18.699 19.000 0.060 0.000 0.814 66 A HN 0.491 nan 8.150 nan 0.000 0.444 67 D N -1.552 118.864 120.400 0.027 0.000 2.144 67 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 67 D C 1.671 177.967 176.300 -0.008 0.000 0.984 67 D CA 1.688 55.697 54.000 0.014 0.000 0.834 67 D CB -0.441 40.384 40.800 0.042 0.000 0.955 67 D HN 0.674 nan 8.370 nan 0.000 0.465 68 Y N 1.497 121.728 120.300 -0.115 0.000 2.163 68 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 68 Y C 2.133 177.920 175.900 -0.189 0.000 1.136 68 Y CA 1.232 59.245 58.100 -0.146 0.000 1.147 68 Y CB -0.516 37.841 38.460 -0.170 0.000 0.987 68 Y HN -0.119 nan 8.280 nan 0.000 0.509 69 L N 0.202 121.128 121.223 -0.495 0.000 2.131 69 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 69 L C 2.356 178.993 176.870 -0.389 0.000 1.092 69 L CA 1.639 56.155 54.840 -0.540 0.000 0.759 69 L CB -0.496 41.378 42.059 -0.308 0.000 0.903 69 L HN 0.311 nan 8.230 nan 0.000 0.435 70 E N -0.124 119.929 120.200 -0.245 0.000 2.107 70 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 70 E C 1.665 178.152 176.600 -0.187 0.000 0.982 70 E CA 0.954 57.253 56.400 -0.168 0.000 0.809 70 E CB 0.043 29.707 29.700 -0.060 0.000 0.756 70 E HN 0.471 nan 8.360 nan 0.000 0.459 71 D N 0.941 121.221 120.400 -0.201 0.000 2.097 71 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 71 D C 1.824 177.981 176.300 -0.238 0.000 0.989 71 D CA 0.808 54.700 54.000 -0.180 0.000 0.827 71 D CB -0.137 40.576 40.800 -0.144 0.000 0.966 71 D HN 0.073 nan 8.370 nan 0.000 0.456 72 E N 0.665 120.638 120.200 -0.377 0.000 2.097 72 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 72 E C 2.407 178.845 176.600 -0.270 0.000 1.000 72 E CA 0.339 56.525 56.400 -0.357 0.000 0.804 72 E CB -0.388 29.015 29.700 -0.496 0.000 0.740 72 E HN 0.141 nan 8.360 nan 0.000 0.454 73 V N 1.330 121.058 119.914 -0.309 0.000 2.287 73 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 73 V C 2.197 178.156 176.094 -0.225 0.000 1.053 73 V CA 2.035 64.134 62.300 -0.336 0.000 1.027 73 V CB -0.424 31.080 31.823 -0.532 0.000 0.646 73 V HN 0.285 nan 8.190 nan 0.000 0.447 74 E N -0.148 119.948 120.200 -0.172 0.000 2.023 74 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 74 E C 2.387 178.915 176.600 -0.119 0.000 1.003 74 E CA 1.686 58.015 56.400 -0.117 0.000 0.809 74 E CB -0.347 29.298 29.700 -0.091 0.000 0.755 74 E HN 0.447 nan 8.360 nan 0.000 0.449 75 R N 0.732 121.157 120.500 -0.126 0.000 2.174 75 R HA -0.209 4.131 4.340 -0.000 0.000 0.253 75 R C 1.942 178.162 176.300 -0.134 0.000 1.165 75 R CA 1.574 57.605 56.100 -0.116 0.000 0.984 75 R CB -0.090 30.141 30.300 -0.114 0.000 0.873 75 R HN 0.081 nan 8.270 nan 0.000 0.456 76 V N 0.205 120.028 119.914 -0.153 0.000 2.825 76 V HA -0.043 4.077 4.120 -0.000 0.000 0.246 76 V C 1.945 177.916 176.094 -0.206 0.000 1.068 76 V CA 1.153 63.344 62.300 -0.181 0.000 1.088 76 V CB -0.147 31.597 31.823 -0.131 0.000 0.733 76 V HN 0.288 nan 8.190 nan 0.000 0.468 77 K N 0.659 120.967 120.400 -0.152 0.000 2.173 77 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 77 K C 1.814 178.335 176.600 -0.132 0.000 1.046 77 K CA 1.424 57.639 56.287 -0.120 0.000 0.929 77 K CB -0.190 32.260 32.500 -0.083 0.000 0.720 77 K HN 0.422 nan 8.250 nan 0.000 0.453 78 K N 0.145 120.457 120.400 -0.146 0.000 2.574 78 K HA -0.053 4.267 4.320 -0.000 0.000 0.193 78 K C 0.761 177.258 176.600 -0.172 0.000 1.035 78 K CA 0.544 56.752 56.287 -0.132 0.000 0.982 78 K CB 0.400 32.831 32.500 -0.115 0.000 0.795 78 K HN -0.002 nan 8.250 nan 0.000 0.491 79 V N -1.237 118.520 119.914 -0.261 0.000 3.400 79 V HA 0.134 4.254 4.120 -0.000 0.000 0.281 79 V C 0.629 176.536 176.094 -0.313 0.000 1.617 79 V CA 0.172 62.253 62.300 -0.365 0.000 1.044 79 V CB 1.108 32.512 31.823 -0.698 0.000 0.858 79 V HN 0.351 nan 8.190 nan 0.000 0.425 80 G N 0.796 109.478 108.800 -0.197 0.000 2.272 80 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.280 80 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.280 80 G C -0.147 174.827 174.900 0.123 0.000 1.067 80 G CA 0.058 45.138 45.100 -0.033 0.000 0.902 80 G HN 0.592 nan 8.290 nan 0.000 0.500 81 Y N -0.066 120.220 120.300 -0.023 0.000 2.600 81 Y HA 0.240 4.790 4.550 -0.000 0.000 0.351 81 Y C 1.907 177.797 175.900 -0.016 0.000 1.042 81 Y CA -0.651 57.439 58.100 -0.018 0.000 1.333 81 Y CB 0.511 38.957 38.460 -0.023 0.000 1.172 81 Y HN 0.367 nan 8.280 nan 0.000 0.517 82 R N 1.580 122.158 120.500 0.129 0.000 2.075 82 R HA -0.181 4.159 4.340 -0.000 0.000 0.230 82 R C 1.042 177.386 176.300 0.073 0.000 1.140 82 R CA 2.348 58.494 56.100 0.075 0.000 0.928 82 R CB -0.013 30.321 30.300 0.057 0.000 0.834 82 R HN 0.645 nan 8.270 nan 0.000 0.429 83 D N 0.729 121.168 120.400 0.066 0.000 2.149 83 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 83 D C 1.787 178.144 176.300 0.096 0.000 1.001 83 D CA 1.195 55.237 54.000 0.069 0.000 0.849 83 D CB -0.315 40.504 40.800 0.031 0.000 0.939 83 D HN 0.216 nan 8.370 nan 0.000 0.449 84 L N 0.276 121.550 121.223 0.084 0.000 2.072 84 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 84 L C 1.923 178.852 176.870 0.099 0.000 1.079 84 L CA 1.173 56.079 54.840 0.109 0.000 0.752 84 L CB -0.478 41.651 42.059 0.116 0.000 0.906 84 L HN -0.059 nan 8.230 nan 0.000 0.436 85 I N -0.560 120.031 120.570 0.033 0.000 2.163 85 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 85 I C 2.740 178.787 176.117 -0.118 0.000 1.085 85 I CA 1.751 62.985 61.300 -0.111 0.000 1.347 85 I CB -1.364 36.589 38.000 -0.079 0.000 1.044 85 I HN 0.427 nan 8.210 nan 0.000 0.408 86 S N -0.229 115.482 115.700 0.020 0.000 2.359 86 S HA -0.298 4.172 4.470 -0.000 0.000 0.224 86 S C 2.231 176.878 174.600 0.079 0.000 1.035 86 S CA 2.025 60.234 58.200 0.016 0.000 1.018 86 S CB -0.475 62.751 63.200 0.044 0.000 0.876 86 S HN 0.641 nan 8.310 nan 0.000 0.448 87 H N 0.802 119.935 119.070 0.105 0.000 2.353 87 H HA 0.078 4.633 4.556 -0.000 0.000 0.300 87 H C 1.902 177.308 175.328 0.129 0.000 1.090 87 H CA 2.010 58.170 56.048 0.188 0.000 1.327 87 H CB -0.445 29.394 29.762 0.128 0.000 1.383 87 H HN 0.400 nan 8.280 nan 0.000 0.508 88 L N -0.801 120.343 121.223 -0.131 0.000 2.093 88 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 88 L C 1.967 178.711 176.870 -0.210 0.000 1.085 88 L CA 0.971 55.659 54.840 -0.253 0.000 0.755 88 L CB -0.475 41.421 42.059 -0.273 0.000 0.904 88 L HN 0.320 nan 8.230 nan 0.000 0.435 89 Y N -1.092 119.107 120.300 -0.168 0.000 2.263 89 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 89 Y C 2.341 178.127 175.900 -0.189 0.000 1.130 89 Y CA 0.850 58.814 58.100 -0.226 0.000 1.179 89 Y CB -0.599 37.659 38.460 -0.335 0.000 0.998 89 Y HN -0.011 nan 8.280 nan 0.000 0.532 90 F N -0.378 119.587 119.950 0.024 0.000 2.134 90 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 90 F C 2.551 178.418 175.800 0.112 0.000 1.097 90 F CA 1.560 59.594 58.000 0.057 0.000 1.264 90 F CB -0.999 38.077 39.000 0.126 0.000 1.001 90 F HN -0.137 nan 8.300 nan 0.000 0.479 91 S N -0.178 115.627 115.700 0.175 0.000 2.383 91 S HA -0.145 4.324 4.470 -0.000 0.000 0.227 91 S C 2.355 177.048 174.600 0.154 0.000 1.026 91 S CA 0.959 59.240 58.200 0.135 0.000 0.981 91 S CB -0.692 62.486 63.200 -0.036 0.000 0.818 91 S HN 0.359 nan 8.310 nan 0.000 0.472 92 A N 0.664 123.525 122.820 0.069 0.000 1.855 92 A HA -0.166 4.153 4.320 -0.000 0.000 0.215 92 A C 2.446 180.045 177.584 0.025 0.000 1.191 92 A CA 1.565 53.630 52.037 0.046 0.000 0.613 92 A CB -1.515 17.497 19.000 0.019 0.000 0.829 92 A HN 0.631 nan 8.150 nan 0.000 0.442 93 C N -1.052 118.227 119.300 -0.035 0.000 2.367 93 C HA -0.204 4.256 4.460 -0.000 0.000 0.276 93 C C 2.404 177.233 174.990 -0.268 0.000 1.195 93 C CA 1.606 60.499 59.018 -0.207 0.000 1.756 93 C CB -1.718 25.833 27.740 -0.316 0.000 2.046 93 C HN 0.558 nan 8.230 nan 0.000 0.453 94 F N 0.868 120.880 119.950 0.104 0.000 2.456 94 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 94 F C 2.829 178.621 175.800 -0.013 0.000 1.104 94 F CA 1.345 59.363 58.000 0.029 0.000 1.435 94 F CB -0.887 38.129 39.000 0.027 0.000 1.078 94 F HN 0.251 nan 8.300 nan 0.000 0.546 95 S N 0.355 116.179 115.700 0.206 0.000 2.368 95 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 95 S C 2.191 176.865 174.600 0.123 0.000 1.030 95 S CA 1.160 59.521 58.200 0.269 0.000 0.999 95 S CB -0.337 63.080 63.200 0.362 0.000 0.844 95 S HN 0.314 nan 8.310 nan 0.000 0.459 96 I N 1.202 121.793 120.570 0.035 0.000 2.252 96 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 96 I C 2.867 178.917 176.117 -0.112 0.000 1.102 96 I CA 0.983 62.261 61.300 -0.036 0.000 1.385 96 I CB -0.386 37.561 38.000 -0.090 0.000 1.064 96 I HN 0.259 nan 8.210 nan 0.000 0.414 97 R N 1.719 122.137 120.500 -0.137 0.000 2.096 97 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 97 R C 2.198 178.380 176.300 -0.197 0.000 1.127 97 R CA 1.834 57.839 56.100 -0.159 0.000 0.968 97 R CB -0.405 29.866 30.300 -0.048 0.000 0.861 97 R HN 0.355 nan 8.270 nan 0.000 0.440 98 A N 0.778 123.429 122.820 -0.282 0.000 1.883 98 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 98 A C 2.432 179.874 177.584 -0.237 0.000 1.186 98 A CA 1.985 53.707 52.037 -0.526 0.000 0.624 98 A CB -0.818 17.394 19.000 -1.313 0.000 0.822 98 A HN 0.488 nan 8.150 nan 0.000 0.444 99 A N -0.764 121.962 122.820 -0.157 0.000 1.933 99 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 99 A C 1.951 179.610 177.584 0.126 0.000 1.175 99 A CA 1.703 53.822 52.037 0.137 0.000 0.628 99 A CB -0.524 18.564 19.000 0.147 0.000 0.814 99 A HN 0.391 nan 8.150 nan 0.000 0.444 100 L N -0.444 120.763 121.223 -0.026 0.000 2.127 100 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 100 L C 2.527 179.400 176.870 0.006 0.000 1.089 100 L CA 2.127 56.934 54.840 -0.056 0.000 0.757 100 L CB -1.210 40.740 42.059 -0.182 0.000 0.899 100 L HN 0.540 nan 8.230 nan 0.000 0.434 101 Q N -0.689 119.027 119.800 -0.140 0.000 2.135 101 Q HA -0.167 4.172 4.340 -0.000 0.000 0.204 101 Q C 0.997 176.723 176.000 -0.456 0.000 0.981 101 Q CA 1.688 57.267 55.803 -0.374 0.000 0.856 101 Q CB -0.084 28.216 28.738 -0.729 0.000 0.902 101 Q HN 0.414 nan 8.270 nan 0.000 0.425 102 F N -0.404 119.519 119.950 -0.045 0.000 2.772 102 F HA 0.356 4.883 4.527 -0.000 0.000 0.302 102 F C -0.235 175.573 175.800 0.012 0.000 1.136 102 F CA -0.430 57.500 58.000 -0.116 0.000 1.322 102 F CB 0.202 38.993 39.000 -0.348 0.000 0.967 102 F HN -0.305 nan 8.300 nan 0.000 0.513 103 T N 0.281 114.965 114.554 0.216 0.000 2.799 103 T HA 0.105 4.455 4.350 -0.000 0.000 0.286 103 T C -0.302 174.497 174.700 0.164 0.000 0.973 103 T CA -0.507 61.727 62.100 0.224 0.000 1.035 103 T CB 1.475 70.503 68.868 0.266 0.000 0.932 103 T HN -0.011 nan 8.240 nan 0.000 0.469 104 D N 3.251 123.684 120.400 0.056 0.000 2.351 104 D HA 0.152 4.792 4.640 -0.000 0.000 0.251 104 D C -1.615 174.528 176.300 -0.263 0.000 1.137 104 D CA -2.156 51.784 54.000 -0.100 0.000 0.879 104 D CB 1.769 42.529 40.800 -0.066 0.000 1.181 104 D HN 0.131 nan 8.370 nan 0.000 0.448 105 P HA -0.008 nan 4.420 nan 0.000 0.234 105 P C 0.518 177.448 177.300 -0.616 0.000 1.167 105 P CA 0.757 63.092 63.100 -1.275 0.000 0.763 105 P CB 0.242 30.606 31.700 -2.226 0.000 0.835 106 K N -0.708 119.506 120.400 -0.310 0.000 2.487 106 K HA 0.040 4.360 4.320 -0.000 0.000 0.192 106 K C 0.009 176.570 176.600 -0.065 0.000 1.027 106 K CA 0.096 56.303 56.287 -0.133 0.000 1.054 106 K CB -0.182 32.277 32.500 -0.068 0.000 0.824 106 K HN 0.154 nan 8.250 nan 0.000 0.510 107 D N 0.176 120.542 120.400 -0.057 0.000 2.308 107 D HA 0.000 4.640 4.640 -0.000 0.000 0.251 107 D C 0.932 177.261 176.300 0.048 0.000 1.127 107 D CA 0.014 54.025 54.000 0.017 0.000 0.876 107 D CB 1.425 42.262 40.800 0.062 0.000 1.176 107 D HN 0.003 nan 8.370 nan 0.000 0.446 108 S N 2.201 117.928 115.700 0.046 0.000 2.419 108 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 108 S C 1.245 175.889 174.600 0.073 0.000 1.016 108 S CA 0.845 59.078 58.200 0.055 0.000 0.974 108 S CB -0.154 63.071 63.200 0.041 0.000 0.786 108 S HN 0.564 nan 8.310 nan 0.000 0.492 109 E N 0.138 120.382 120.200 0.075 0.000 2.481 109 E HA 0.194 4.544 4.350 -0.000 0.000 0.195 109 E C 0.379 177.027 176.600 0.080 0.000 1.047 109 E CA -0.335 56.105 56.400 0.067 0.000 0.867 109 E CB -0.050 29.682 29.700 0.054 0.000 0.858 109 E HN 0.630 nan 8.360 nan 0.000 0.513 113 N N 0.340 119.019 118.700 -0.035 0.000 2.270 113 N HA -0.038 4.701 4.740 -0.000 0.000 0.181 113 N C 1.570 177.011 175.510 -0.115 0.000 1.016 113 N CA 0.964 53.967 53.050 -0.079 0.000 0.870 113 N CB -0.260 38.168 38.487 -0.098 0.000 0.979 113 N HN 0.131 nan 8.380 nan 0.000 0.431 114 F N 2.144 121.916 119.950 -0.297 0.000 2.126 114 F HA -0.164 4.362 4.527 -0.000 0.000 0.299 114 F C 2.311 178.029 175.800 -0.138 0.000 1.096 114 F CA 1.453 59.291 58.000 -0.270 0.000 1.255 114 F CB 0.163 38.980 39.000 -0.305 0.000 0.997 114 F HN -0.040 nan 8.300 nan 0.000 0.479 115 R N -0.288 120.313 120.500 0.168 0.000 2.115 115 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 115 R C 1.472 177.772 176.300 -0.001 0.000 1.100 115 R CA 0.314 56.480 56.100 0.111 0.000 0.980 115 R CB -0.312 30.040 30.300 0.087 0.000 0.875 115 R HN 0.205 nan 8.270 nan 0.000 0.445 119 K N 1.470 121.831 120.400 -0.064 0.000 2.025 119 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 119 K C 2.151 178.622 176.600 -0.214 0.000 1.049 119 K CA 1.170 57.390 56.287 -0.111 0.000 0.933 119 K CB 0.006 32.443 32.500 -0.105 0.000 0.714 119 K HN 0.052 nan 8.250 nan 0.000 0.438 120 L N 0.444 121.540 121.223 -0.212 0.000 2.127 120 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 120 L C 1.621 178.285 176.870 -0.343 0.000 1.089 120 L CA 0.448 55.109 54.840 -0.298 0.000 0.757 120 L CB -0.428 41.541 42.059 -0.149 0.000 0.899 120 L HN 0.097 nan 8.230 nan 0.000 0.434 124 A N 0.185 122.564 122.820 -0.736 0.000 1.872 124 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 124 A C 2.030 179.116 177.584 -0.830 0.000 1.187 124 A CA 1.940 53.457 52.037 -0.867 0.000 0.614 124 A CB -0.498 17.454 19.000 -1.746 0.000 0.826 124 A HN 0.082 nan 8.150 nan 0.000 0.442 125 V N 0.921 120.320 119.914 -0.859 0.000 2.343 125 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 125 V C 1.921 177.827 176.094 -0.314 0.000 1.051 125 V CA 2.355 64.324 62.300 -0.552 0.000 1.036 125 V CB -0.809 30.653 31.823 -0.602 0.000 0.654 125 V HN 0.496 nan 8.190 nan 0.000 0.451 126 D N -0.028 120.195 120.400 -0.294 0.000 2.310 126 D HA -0.095 4.545 4.640 -0.000 0.000 0.212 126 D C 1.555 177.784 176.300 -0.119 0.000 0.965 126 D CA 0.972 54.865 54.000 -0.179 0.000 0.879 126 D CB -0.367 40.330 40.800 -0.172 0.000 0.921 126 D HN 0.521 nan 8.370 nan 0.000 0.510 127 N N -0.824 117.800 118.700 -0.126 0.000 2.230 127 N HA 0.036 4.775 4.740 -0.000 0.000 0.202 127 N C 0.039 175.536 175.510 -0.021 0.000 1.119 127 N CA -0.192 52.830 53.050 -0.046 0.000 0.851 127 N CB 0.728 39.217 38.487 0.004 0.000 0.990 127 N HN 0.004 nan 8.380 nan 0.000 0.497 128 S N -1.037 114.638 115.700 -0.041 0.000 2.801 128 S HA 0.419 4.889 4.470 -0.000 0.000 0.312 128 S C 0.543 175.162 174.600 0.031 0.000 1.112 128 S CA -0.633 57.583 58.200 0.025 0.000 0.943 128 S CB 1.552 64.788 63.200 0.060 0.000 1.269 128 S HN -0.215 nan 8.310 nan 0.000 0.558 129 K N 0.126 120.573 120.400 0.078 0.000 2.358 129 K HA 0.342 4.662 4.320 -0.000 0.000 0.197 129 K C -0.083 176.583 176.600 0.109 0.000 1.025 129 K CA -0.073 56.269 56.287 0.091 0.000 1.104 129 K CB -0.116 32.456 32.500 0.119 0.000 0.855 129 K HN 0.574 nan 8.250 nan 0.000 0.531 130 I N 4.168 124.789 120.570 0.085 0.000 2.517 130 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 130 I C -1.616 174.435 176.117 -0.111 0.000 1.106 130 I CA -2.159 59.151 61.300 0.016 0.000 1.402 130 I CB -0.032 37.981 38.000 0.021 0.000 1.399 130 I HN -0.148 nan 8.210 nan 0.000 0.535 131 P HA 0.145 nan 4.420 nan 0.000 0.235 131 P C 0.056 177.217 177.300 -0.232 0.000 1.725 131 P CA -0.205 62.791 63.100 -0.174 0.000 0.894 131 P CB 0.337 31.958 31.700 -0.131 0.000 1.704 132 L N 0.526 121.611 121.223 -0.229 0.000 2.426 132 L HA 0.216 4.556 4.340 -0.000 0.000 0.271 132 L C 0.046 176.867 176.870 -0.082 0.000 1.169 132 L CA 0.164 54.901 54.840 -0.172 0.000 0.836 132 L CB 0.500 42.437 42.059 -0.202 0.000 1.112 132 L HN -0.069 nan 8.230 nan 0.000 0.465 133 K N 2.649 123.062 120.400 0.022 0.000 2.318 133 K HA 0.357 4.677 4.320 -0.000 0.000 0.249 133 K C -0.991 175.750 176.600 0.234 0.000 0.942 133 K CA -0.614 55.730 56.287 0.094 0.000 0.808 133 K CB 1.996 34.558 32.500 0.102 0.000 1.189 133 K HN 0.583 nan 8.250 nan 0.000 0.428 134 S N 3.209 119.058 115.700 0.249 0.000 2.523 134 S HA 0.496 4.966 4.470 -0.000 0.000 0.275 134 S C -0.026 174.663 174.600 0.149 0.000 1.281 134 S CA -0.748 57.627 58.200 0.292 0.000 1.050 134 S CB -0.054 63.292 63.200 0.244 0.000 0.937 134 S HN 0.535 nan 8.310 nan 0.000 0.492 135 I N 0.774 121.388 120.570 0.073 0.000 3.206 135 I HA 0.730 4.899 4.170 -0.000 0.000 0.313 135 I C -1.006 175.043 176.117 -0.114 0.000 1.103 135 I CA -1.062 60.257 61.300 0.031 0.000 0.985 135 I CB 2.246 40.289 38.000 0.071 0.000 1.240 135 I HN 0.503 nan 8.210 nan 0.000 0.464 136 E N 1.935 122.035 120.200 -0.168 0.000 2.283 136 E HA 0.443 4.793 4.350 -0.000 0.000 0.258 136 E C -1.588 174.765 176.600 -0.412 0.000 0.893 136 E CA -0.612 55.656 56.400 -0.221 0.000 0.798 136 E CB 2.904 32.549 29.700 -0.092 0.000 1.242 136 E HN 0.410 nan 8.360 nan 0.000 0.414 137 V N 4.599 124.203 119.914 -0.517 0.000 2.407 137 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 137 V C -2.225 173.709 176.094 -0.267 0.000 1.037 137 V CA -2.092 59.794 62.300 -0.690 0.000 0.900 137 V CB 1.230 32.643 31.823 -0.683 0.000 0.983 137 V HN 0.518 nan 8.190 nan 0.000 0.459 138 P HA 0.311 nan 4.420 nan 0.000 0.271 138 P C -1.037 176.345 177.300 0.138 0.000 1.220 138 P CA 0.088 63.205 63.100 0.027 0.000 0.768 138 P CB 0.197 31.953 31.700 0.094 0.000 0.848 139 F N 1.940 121.851 119.950 -0.066 0.000 2.639 139 F HA 0.176 4.702 4.527 -0.000 0.000 0.326 139 F C -0.087 175.678 175.800 -0.059 0.000 1.150 139 F CA -0.605 57.359 58.000 -0.059 0.000 1.057 139 F CB 1.102 40.052 39.000 -0.084 0.000 1.300 139 F HN 0.469 nan 8.300 nan 0.000 0.486 140 E N 3.976 123.751 120.200 -0.709 0.000 2.440 140 E HA -0.225 4.125 4.350 -0.000 0.000 0.246 140 E C 1.116 177.536 176.600 -0.299 0.000 1.165 140 E CA 1.160 57.186 56.400 -0.623 0.000 0.726 140 E CB -1.295 27.855 29.700 -0.918 0.000 1.271 140 E HN 1.533 nan 8.360 nan 0.000 0.397 141 G N -0.852 107.840 108.800 -0.179 0.000 2.184 141 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 141 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 141 G C 0.174 175.022 174.900 -0.087 0.000 0.975 141 G CA 0.959 45.994 45.100 -0.108 0.000 0.642 141 G HN 0.341 nan 8.290 nan 0.000 0.536 142 E N -0.798 119.345 120.200 -0.095 0.000 2.396 142 E HA 0.786 5.136 4.350 -0.000 0.000 0.251 142 E C -0.124 176.457 176.600 -0.032 0.000 0.949 142 E CA -0.879 55.482 56.400 -0.064 0.000 0.834 142 E CB 1.185 30.839 29.700 -0.078 0.000 1.309 142 E HN 0.246 nan 8.360 nan 0.000 0.405 143 L N 1.298 122.495 121.223 -0.044 0.000 2.376 143 L HA 0.403 4.742 4.340 -0.000 0.000 0.275 143 L C -0.528 176.290 176.870 -0.087 0.000 0.987 143 L CA -0.538 54.266 54.840 -0.061 0.000 0.828 143 L CB 1.258 43.279 42.059 -0.063 0.000 1.249 143 L HN 0.169 nan 8.230 nan 0.000 0.409 144 L N 5.110 126.264 121.223 -0.115 0.000 2.281 144 L HA 0.396 4.736 4.340 -0.000 0.000 0.285 144 L C -2.133 174.623 176.870 -0.190 0.000 1.074 144 L CA -1.844 52.908 54.840 -0.148 0.000 0.817 144 L CB 0.844 42.799 42.059 -0.172 0.000 1.168 144 L HN 0.258 nan 8.230 nan 0.000 0.434 145 P HA 0.279 nan 4.420 nan 0.000 0.275 145 P C -0.195 176.948 177.300 -0.260 0.000 1.227 145 P CA -0.112 62.868 63.100 -0.201 0.000 0.781 145 P CB 1.322 32.922 31.700 -0.167 0.000 0.906 146 G N 1.028 109.641 108.800 -0.311 0.000 2.682 146 G HA2 0.596 4.556 3.960 -0.000 0.000 0.290 146 G HA3 0.596 4.556 3.960 -0.000 0.000 0.290 146 G C -2.146 172.549 174.900 -0.343 0.000 1.425 146 G CA -0.389 44.522 45.100 -0.315 0.000 0.807 146 G HN 0.225 nan 8.290 nan 0.000 0.482 147 Y N -0.541 119.764 120.300 0.008 0.000 2.509 147 Y HA 0.793 5.343 4.550 -0.000 0.000 0.341 147 Y C 0.510 176.467 175.900 0.095 0.000 1.038 147 Y CA -0.971 57.161 58.100 0.054 0.000 1.089 147 Y CB 2.474 40.975 38.460 0.069 0.000 1.241 147 Y HN 0.821 nan 8.280 nan 0.000 0.468 148 A N 2.768 125.766 122.820 0.296 0.000 2.414 148 A HA 0.881 5.200 4.320 -0.000 0.000 0.306 148 A C -1.448 176.216 177.584 0.133 0.000 1.054 148 A CA -0.713 51.461 52.037 0.228 0.000 0.724 148 A CB 0.861 20.019 19.000 0.264 0.000 1.267 148 A HN 0.666 nan 8.150 nan 0.000 0.418 149 I N 2.445 123.072 120.570 0.095 0.000 2.439 149 I HA 0.470 4.640 4.170 -0.000 0.000 0.283 149 I C -0.979 175.151 176.117 0.023 0.000 1.023 149 I CA -0.089 61.119 61.300 -0.154 0.000 1.100 149 I CB 1.305 39.054 38.000 -0.417 0.000 1.238 149 I HN 0.461 nan 8.210 nan 0.000 0.445 150 I N 3.536 124.132 120.570 0.045 0.000 2.689 150 I HA 0.321 4.491 4.170 -0.000 0.000 0.299 150 I C 0.197 176.528 176.117 0.357 0.000 1.059 150 I CA -0.566 60.905 61.300 0.286 0.000 1.055 150 I CB 2.425 40.574 38.000 0.248 0.000 1.243 150 I HN 0.480 nan 8.210 nan 0.000 0.425 151 S N 2.554 118.534 115.700 0.465 0.000 2.565 151 S HA 0.213 4.683 4.470 -0.000 0.000 0.274 151 S C 0.767 175.495 174.600 0.214 0.000 1.309 151 S CA -0.234 58.193 58.200 0.378 0.000 1.043 151 S CB 0.768 64.127 63.200 0.265 0.000 0.939 151 S HN 0.661 nan 8.310 nan 0.000 0.504 152 E N 1.966 122.267 120.200 0.169 0.000 2.340 152 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 152 E C 0.354 177.000 176.600 0.076 0.000 0.996 152 E CA 0.775 57.239 56.400 0.107 0.000 0.869 152 E CB 0.250 30.005 29.700 0.090 0.000 0.835 152 E HN 0.790 nan 8.360 nan 0.000 0.493 153 D N 0.169 120.615 120.400 0.078 0.000 2.525 153 D HA 0.016 4.656 4.640 -0.000 0.000 0.248 153 D C 0.241 176.565 176.300 0.040 0.000 1.000 153 D CA 0.124 54.153 54.000 0.049 0.000 0.923 153 D CB -0.004 40.822 40.800 0.044 0.000 1.101 153 D HN -0.172 nan 8.370 nan 0.000 0.493 154 K N 0.810 121.239 120.400 0.049 0.000 2.249 154 K HA 0.573 4.892 4.320 -0.000 0.000 0.280 154 K C -0.482 176.140 176.600 0.038 0.000 1.033 154 K CA -0.489 55.816 56.287 0.029 0.000 0.946 154 K CB 1.505 34.012 32.500 0.011 0.000 1.005 154 K HN 0.096 nan 8.250 nan 0.000 0.469 155 A N 4.348 127.177 122.820 0.016 0.000 2.666 155 A HA 0.094 4.414 4.320 -0.000 0.000 0.312 155 A C -0.306 177.285 177.584 0.012 0.000 1.471 155 A CA -0.343 51.703 52.037 0.017 0.000 1.134 155 A CB -0.083 18.915 19.000 -0.004 0.000 1.129 155 A HN 0.696 nan 8.150 nan 0.000 0.539 156 Q N 1.252 121.080 119.800 0.046 0.000 2.214 156 Q HA 0.276 4.615 4.340 -0.000 0.000 0.251 156 Q C -0.770 175.273 176.000 0.071 0.000 0.936 156 Q CA -1.031 54.785 55.803 0.023 0.000 0.894 156 Q CB 1.272 30.035 28.738 0.042 0.000 1.252 156 Q HN 0.644 nan 8.270 nan 0.000 0.448 157 D N 1.085 121.499 120.400 0.023 0.000 2.368 157 D HA 0.123 4.763 4.640 -0.000 0.000 0.240 157 D C -0.502 176.022 176.300 0.374 0.000 1.169 157 D CA 0.471 54.562 54.000 0.151 0.000 0.906 157 D CB 0.818 41.724 40.800 0.177 0.000 1.187 157 D HN 0.325 nan 8.370 nan 0.000 0.435 158 T N 0.960 115.787 114.554 0.455 0.000 2.856 158 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 158 T C -0.508 174.464 174.700 0.452 0.000 1.008 158 T CA -0.647 61.717 62.100 0.439 0.000 0.997 158 T CB 1.328 70.396 68.868 0.333 0.000 0.992 158 T HN 0.114 nan 8.240 nan 0.000 0.454 159 L N 3.686 125.123 121.223 0.357 0.000 2.349 159 L HA 0.656 4.996 4.340 -0.000 0.000 0.278 159 L C -1.324 175.657 176.870 0.185 0.000 0.996 159 L CA -0.590 54.401 54.840 0.251 0.000 0.825 159 L CB 0.808 42.980 42.059 0.189 0.000 1.243 159 L HN 0.637 nan 8.230 nan 0.000 0.412 160 I N 5.818 126.486 120.570 0.162 0.000 2.321 160 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 160 I C -0.591 175.623 176.117 0.161 0.000 0.998 160 I CA -0.777 60.602 61.300 0.133 0.000 1.227 160 I CB 1.685 39.748 38.000 0.106 0.000 1.368 160 I HN 0.283 nan 8.210 nan 0.000 0.466 161 V N 7.396 127.412 119.914 0.171 0.000 2.427 161 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 161 V C -0.021 176.200 176.094 0.211 0.000 1.034 161 V CA -0.628 61.801 62.300 0.216 0.000 0.893 161 V CB 1.750 33.706 31.823 0.221 0.000 0.982 161 V HN 0.397 nan 8.190 nan 0.000 0.452 162 V N 3.682 123.755 119.914 0.264 0.000 2.588 162 V HA 0.781 4.901 4.120 -0.000 0.000 0.304 162 V C 0.649 176.954 176.094 0.352 0.000 1.042 162 V CA -0.110 62.351 62.300 0.269 0.000 0.877 162 V CB 1.690 33.671 31.823 0.262 0.000 0.996 162 V HN 0.973 nan 8.190 nan 0.000 0.425 163 G N 2.188 111.190 108.800 0.337 0.000 2.606 163 G HA2 0.742 4.702 3.960 -0.000 0.000 0.262 163 G HA3 0.742 4.702 3.960 -0.000 0.000 0.262 163 G C 0.362 175.512 174.900 0.416 0.000 1.394 163 G CA 0.146 45.462 45.100 0.360 0.000 1.044 163 G HN 1.003 nan 8.290 nan 0.000 0.553 164 G N -1.608 107.428 108.800 0.394 0.000 3.387 164 G HA2 0.438 4.398 3.960 -0.000 0.000 0.194 164 G HA3 0.438 4.398 3.960 -0.000 0.000 0.194 164 G C 0.934 176.157 174.900 0.538 0.000 1.417 164 G CA 0.620 45.950 45.100 0.382 0.000 0.777 164 G HN 1.143 nan 8.290 nan 0.000 0.721 165 G N -0.787 108.306 108.800 0.488 0.000 3.088 165 G HA2 0.279 4.239 3.960 -0.000 0.000 0.217 165 G HA3 0.279 4.239 3.960 -0.000 0.000 0.217 165 G C 0.154 175.479 174.900 0.709 0.000 1.159 165 G CA 0.258 45.766 45.100 0.679 0.000 0.760 165 G HN 0.370 nan 8.290 nan 0.000 0.550 166 D N 0.988 121.739 120.400 0.585 0.000 2.819 166 D HA 0.126 4.766 4.640 -0.000 0.000 0.326 166 D C 0.027 176.667 176.300 0.567 0.000 1.408 166 D CA 0.113 54.463 54.000 0.582 0.000 0.811 166 D CB 0.977 42.158 40.800 0.635 0.000 1.148 166 D HN 0.312 nan 8.370 nan 0.000 0.457 167 T N -1.547 113.292 114.554 0.477 0.000 2.900 167 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 167 T C 0.113 175.009 174.700 0.326 0.000 1.044 167 T CA -0.701 61.641 62.100 0.403 0.000 0.995 167 T CB 2.413 71.487 68.868 0.342 0.000 1.072 167 T HN -0.044 nan 8.240 nan 0.000 0.473 168 S N 1.120 116.975 115.700 0.259 0.000 2.726 168 S HA 0.476 4.946 4.470 -0.000 0.000 0.308 168 S C 1.221 175.879 174.600 0.096 0.000 1.115 168 S CA -1.239 57.080 58.200 0.199 0.000 0.965 168 S CB 1.622 64.951 63.200 0.215 0.000 1.145 168 S HN 0.850 nan 8.310 nan 0.000 0.532 169 R N 0.803 121.308 120.500 0.008 0.000 2.140 169 R HA -0.193 4.147 4.340 -0.000 0.000 0.250 169 R C 1.665 177.994 176.300 0.049 0.000 1.150 169 R CA 2.109 58.172 56.100 -0.062 0.000 0.966 169 R CB -0.873 29.145 30.300 -0.469 0.000 0.869 169 R HN 0.690 nan 8.270 nan 0.000 0.445 170 E N 0.671 120.852 120.200 -0.031 0.000 2.110 170 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 170 E C 1.564 178.274 176.600 0.183 0.000 0.988 170 E CA 1.427 57.759 56.400 -0.113 0.000 0.804 170 E CB -0.156 29.382 29.700 -0.270 0.000 0.745 170 E HN 0.341 nan 8.360 nan 0.000 0.458 171 D N -0.001 120.467 120.400 0.114 0.000 2.178 171 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 171 D C 1.803 177.746 176.300 -0.595 0.000 0.974 171 D CA 0.656 54.545 54.000 -0.185 0.000 0.841 171 D CB 0.041 40.926 40.800 0.142 0.000 0.953 171 D HN 0.228 nan 8.370 nan 0.000 0.478 172 L N 0.031 121.158 121.223 -0.160 0.000 2.362 172 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 172 L C 2.249 179.085 176.870 -0.057 0.000 1.134 172 L CA 0.231 55.006 54.840 -0.107 0.000 0.807 172 L CB -0.321 41.778 42.059 0.067 0.000 0.927 172 L HN -0.048 nan 8.230 nan 0.000 0.447 173 F N 1.148 121.026 119.950 -0.121 0.000 2.060 173 F HA -0.133 4.394 4.527 -0.000 0.000 0.295 173 F C 1.628 177.439 175.800 0.018 0.000 1.120 173 F CA 0.290 58.327 58.000 0.062 0.000 1.205 173 F CB -0.515 38.645 39.000 0.267 0.000 0.986 173 F HN 0.053 nan 8.300 nan 0.000 0.470 177 G N -0.372 108.444 108.800 0.028 0.000 2.421 177 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.216 177 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.216 177 G C 1.371 176.361 174.900 0.150 0.000 1.171 177 G CA 1.325 46.516 45.100 0.152 0.000 0.775 177 G HN 0.410 nan 8.290 nan 0.000 0.543 178 Y N 1.942 122.077 120.300 -0.274 0.000 2.224 178 Y HA -0.051 4.499 4.550 -0.000 0.000 0.289 178 Y C 2.977 178.810 175.900 -0.112 0.000 1.146 178 Y CA 1.235 59.152 58.100 -0.305 0.000 1.182 178 Y CB -0.537 37.355 38.460 -0.947 0.000 0.983 178 Y HN 0.214 nan 8.280 nan 0.000 0.524 179 S N -0.075 115.418 115.700 -0.344 0.000 2.356 179 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 179 S C 2.289 176.639 174.600 -0.416 0.000 1.032 179 S CA 1.183 59.121 58.200 -0.436 0.000 1.005 179 S CB -1.060 61.803 63.200 -0.562 0.000 0.867 179 S HN 0.735 nan 8.310 nan 0.000 0.449 180 G N 0.697 109.393 108.800 -0.174 0.000 2.469 180 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 180 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 180 G C 1.257 176.214 174.900 0.095 0.000 1.150 180 G CA 0.860 45.917 45.100 -0.073 0.000 0.763 180 G HN 0.619 nan 8.290 nan 0.000 0.561 181 W N 1.218 122.513 121.300 -0.009 0.000 2.355 181 W HA -0.049 4.611 4.660 -0.000 0.000 0.309 181 W C 2.264 178.746 176.519 -0.062 0.000 1.206 181 W CA 1.402 58.778 57.345 0.051 0.000 1.284 181 W CB -0.055 29.500 29.460 0.158 0.000 1.145 181 W HN 0.355 nan 8.180 nan 0.000 0.502 182 E N -0.822 119.228 120.200 -0.249 0.000 2.267 182 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 182 E C 1.035 177.302 176.600 -0.555 0.000 0.998 182 E CA 1.247 57.370 56.400 -0.461 0.000 0.830 182 E CB -0.283 29.090 29.700 -0.545 0.000 0.751 182 E HN 0.422 nan 8.360 nan 0.000 0.491 183 H N -0.265 118.564 119.070 -0.403 0.000 2.505 183 H HA 0.072 4.628 4.556 -0.000 0.000 0.289 183 H C -0.538 174.691 175.328 -0.165 0.000 1.052 183 H CA 0.010 55.885 56.048 -0.287 0.000 1.156 183 H CB 0.461 29.949 29.762 -0.456 0.000 1.507 183 H HN 0.023 nan 8.280 nan 0.000 0.548 184 D N -0.814 119.450 120.400 -0.227 0.000 2.907 184 D HA -0.236 4.404 4.640 -0.000 0.000 0.226 184 D C -0.932 175.255 176.300 -0.187 0.000 1.141 184 D CA 0.751 54.573 54.000 -0.297 0.000 0.779 184 D CB -1.760 38.877 40.800 -0.271 0.000 1.095 184 D HN 0.434 nan 8.370 nan 0.000 0.430 185 Y N 0.272 120.580 120.300 0.012 0.000 2.352 185 Y HA 0.360 4.910 4.550 -0.000 0.000 0.326 185 Y C 1.402 177.475 175.900 0.288 0.000 1.166 185 Y CA -0.785 57.420 58.100 0.175 0.000 1.182 185 Y CB 0.744 39.353 38.460 0.248 0.000 1.216 185 Y HN -0.229 nan 8.280 nan 0.000 0.474 186 N N 1.079 120.052 118.700 0.455 0.000 2.513 186 N HA 0.273 5.012 4.740 -0.000 0.000 0.268 186 N C -1.148 174.613 175.510 0.419 0.000 1.180 186 N CA -0.010 53.322 53.050 0.470 0.000 0.948 186 N CB 1.157 39.896 38.487 0.420 0.000 1.083 186 N HN 0.281 nan 8.380 nan 0.000 0.455 187 V N 3.496 123.636 119.914 0.377 0.000 2.540 187 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 187 V C 0.216 176.434 176.094 0.207 0.000 1.035 187 V CA -0.678 61.799 62.300 0.295 0.000 0.873 187 V CB 1.661 33.690 31.823 0.343 0.000 0.992 187 V HN 0.419 nan 8.190 nan 0.000 0.428 191 D N 4.304 124.651 120.400 -0.088 0.000 2.343 191 D HA 0.502 5.142 4.640 -0.000 0.000 0.255 191 D C 0.142 176.373 176.300 -0.115 0.000 1.187 191 D CA 0.175 54.140 54.000 -0.058 0.000 0.875 191 D CB 1.284 42.053 40.800 -0.052 0.000 1.136 191 D HN 0.385 nan 8.370 nan 0.000 0.469 192 L N 3.348 124.501 121.223 -0.117 0.000 2.479 192 L HA 0.325 4.665 4.340 -0.000 0.000 0.249 192 L C -1.959 174.776 176.870 -0.225 0.000 1.178 192 L CA -1.958 52.754 54.840 -0.214 0.000 0.811 192 L CB -0.078 41.813 42.059 -0.280 0.000 1.187 192 L HN 0.062 nan 8.230 nan 0.000 0.480 193 P HA 0.013 nan 4.420 nan 0.000 0.262 193 P C 0.613 177.652 177.300 -0.434 0.000 1.182 193 P CA 1.124 64.070 63.100 -0.256 0.000 0.761 193 P CB 0.587 32.208 31.700 -0.131 0.000 0.795 194 G N 1.766 110.194 108.800 -0.620 0.000 2.217 194 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 194 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 194 G C 0.014 174.397 174.900 -0.863 0.000 0.990 194 G CA -0.283 44.094 45.100 -1.203 0.000 0.627 194 G HN 0.571 nan 8.290 nan 0.000 0.522 195 Q N -0.244 119.329 119.800 -0.378 0.000 2.248 195 Q HA 0.542 4.882 4.340 -0.000 0.000 0.263 195 Q C 1.266 177.275 176.000 0.014 0.000 1.007 195 Q CA -0.382 55.393 55.803 -0.048 0.000 0.877 195 Q CB 1.736 30.524 28.738 0.084 0.000 1.315 195 Q HN 1.261 nan 8.270 nan 0.000 0.454 196 G N 2.077 110.997 108.800 0.201 0.000 2.672 196 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.324 196 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.324 196 G C 0.485 175.405 174.900 0.033 0.000 1.286 196 G CA 1.080 46.358 45.100 0.297 0.000 1.004 196 G HN 0.798 nan 8.290 nan 0.000 0.548 197 K N 0.879 121.134 120.400 -0.241 0.000 2.404 197 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 197 K C 1.773 178.234 176.600 -0.232 0.000 1.023 197 K CA 0.696 56.727 56.287 -0.426 0.000 1.094 197 K CB 0.048 32.209 32.500 -0.565 0.000 0.841 197 K HN 0.295 nan 8.250 nan 0.000 0.523 198 N N 2.071 120.627 118.700 -0.239 0.000 2.094 198 N HA -0.097 4.643 4.740 -0.000 0.000 0.191 198 N C -1.111 174.122 175.510 -0.460 0.000 1.023 198 N CA 1.218 54.086 53.050 -0.303 0.000 0.857 198 N CB -1.113 37.201 38.487 -0.288 0.000 1.013 198 N HN 0.208 nan 8.380 nan 0.000 0.426 199 P HA -0.044 nan 4.420 nan 0.000 0.222 199 P C 0.866 177.773 177.300 -0.656 0.000 1.147 199 P CA 0.984 63.508 63.100 -0.960 0.000 0.790 199 P CB -0.089 30.561 31.700 -1.749 0.000 0.780 200 N N -0.103 118.416 118.700 -0.302 0.000 2.459 200 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 200 N C 1.116 176.580 175.510 -0.077 0.000 1.046 200 N CA 0.611 53.672 53.050 0.018 0.000 0.904 200 N CB -0.245 38.354 38.487 0.187 0.000 0.964 200 N HN 0.208 nan 8.380 nan 0.000 0.444 201 Q N -1.784 117.908 119.800 -0.180 0.000 2.186 201 Q HA 0.347 4.687 4.340 -0.000 0.000 0.241 201 Q C 0.515 176.378 176.000 -0.227 0.000 0.849 201 Q CA -0.009 55.700 55.803 -0.157 0.000 1.053 201 Q CB 0.133 28.793 28.738 -0.130 0.000 1.146 201 Q HN 0.080 nan 8.270 nan 0.000 0.475 202 G N 1.211 109.803 108.800 -0.348 0.000 2.147 202 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 202 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 202 G C -0.527 174.008 174.900 -0.608 0.000 1.005 202 G CA -0.086 44.744 45.100 -0.450 0.000 0.713 202 G HN 0.331 nan 8.290 nan 0.000 0.515 203 L N 1.523 122.344 121.223 -0.669 0.000 2.301 203 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 203 L C 0.431 176.932 176.870 -0.616 0.000 1.022 203 L CA -1.205 53.340 54.840 -0.491 0.000 0.854 203 L CB 0.312 42.194 42.059 -0.296 0.000 1.226 203 L HN 0.367 nan 8.230 nan 0.000 0.429 204 H N 2.090 121.004 119.070 -0.259 0.000 2.630 204 H HA 0.448 5.004 4.556 -0.000 0.000 0.343 204 H C -0.391 174.760 175.328 -0.294 0.000 1.232 204 H CA -0.828 55.013 56.048 -0.345 0.000 1.294 204 H CB 0.998 30.636 29.762 -0.208 0.000 1.746 204 H HN 0.270 nan 8.280 nan 0.000 0.593 205 F N 1.177 121.046 119.950 -0.135 0.000 2.629 205 F HA -0.036 4.491 4.527 -0.000 0.000 0.377 205 F C 0.822 176.564 175.800 -0.096 0.000 1.101 205 F CA 0.706 58.565 58.000 -0.236 0.000 1.301 205 F CB 0.314 38.978 39.000 -0.559 0.000 1.062 205 F HN 0.481 nan 8.300 nan 0.000 0.583 206 E N 1.036 121.316 120.200 0.134 0.000 2.299 206 E HA 0.244 4.594 4.350 -0.000 0.000 0.260 206 E C 0.269 176.940 176.600 0.117 0.000 0.944 206 E CA -0.721 55.742 56.400 0.105 0.000 0.815 206 E CB 2.085 31.831 29.700 0.076 0.000 1.252 206 E HN 0.420 nan 8.360 nan 0.000 0.418 207 V N 0.237 120.217 119.914 0.110 0.000 2.548 207 V HA -0.033 4.087 4.120 -0.000 0.000 0.249 207 V C -0.170 175.997 176.094 0.122 0.000 1.055 207 V CA 1.691 64.067 62.300 0.127 0.000 1.065 207 V CB 0.211 32.092 31.823 0.097 0.000 0.681 207 V HN 0.579 nan 8.190 nan 0.000 0.462 208 D N -1.332 119.108 120.400 0.066 0.000 2.696 208 D HA 0.509 5.149 4.640 -0.000 0.000 0.251 208 D C 0.428 176.710 176.300 -0.031 0.000 1.188 208 D CA 0.313 54.324 54.000 0.018 0.000 0.876 208 D CB 2.193 43.004 40.800 0.018 0.000 1.334 208 D HN 0.198 nan 8.370 nan 0.000 0.540 209 A N 4.444 127.213 122.820 -0.086 0.000 2.208 209 A HA -0.043 4.276 4.320 -0.000 0.000 0.209 209 A C 1.996 179.496 177.584 -0.139 0.000 1.161 209 A CA 0.317 52.249 52.037 -0.174 0.000 0.782 209 A CB -0.158 18.716 19.000 -0.209 0.000 0.816 209 A HN 0.610 nan 8.150 nan 0.000 0.477 210 R N 0.412 120.860 120.500 -0.087 0.000 2.094 210 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 210 R C 2.169 178.430 176.300 -0.064 0.000 1.137 210 R CA 1.856 57.916 56.100 -0.067 0.000 0.943 210 R CB -0.591 29.685 30.300 -0.041 0.000 0.850 210 R HN 0.382 nan 8.270 nan 0.000 0.433 211 A N 0.861 123.668 122.820 -0.021 0.000 1.917 211 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 211 A C 2.447 179.953 177.584 -0.130 0.000 1.182 211 A CA 2.117 54.187 52.037 0.055 0.000 0.633 211 A CB -0.848 18.293 19.000 0.234 0.000 0.819 211 A HN 0.623 nan 8.150 nan 0.000 0.448 212 A N -0.287 122.259 122.820 -0.457 0.000 1.898 212 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 212 A C 2.135 179.445 177.584 -0.455 0.000 1.181 212 A CA 1.508 52.965 52.037 -0.967 0.000 0.620 212 A CB -0.578 17.835 19.000 -0.979 0.000 0.819 212 A HN 0.501 nan 8.150 nan 0.000 0.442 213 I N -0.662 119.757 120.570 -0.252 0.000 2.315 213 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 213 I C 2.790 178.872 176.117 -0.059 0.000 1.117 213 I CA 1.418 62.643 61.300 -0.124 0.000 1.404 213 I CB -0.207 37.754 38.000 -0.065 0.000 1.071 213 I HN 0.411 nan 8.210 nan 0.000 0.419 214 S N 0.727 116.398 115.700 -0.047 0.000 2.399 214 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 214 S C 2.195 176.828 174.600 0.055 0.000 1.022 214 S CA 1.357 59.568 58.200 0.017 0.000 0.983 214 S CB -0.165 63.051 63.200 0.027 0.000 0.803 214 S HN 0.466 nan 8.310 nan 0.000 0.480 215 A N 1.281 124.115 122.820 0.023 0.000 1.933 215 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 215 A C 2.074 179.740 177.584 0.136 0.000 1.175 215 A CA 1.425 53.521 52.037 0.099 0.000 0.628 215 A CB -0.726 18.347 19.000 0.121 0.000 0.814 215 A HN 0.627 nan 8.150 nan 0.000 0.444 216 I N -0.337 120.271 120.570 0.063 0.000 2.226 216 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 216 I C 2.342 178.650 176.117 0.318 0.000 1.100 216 I CA 1.143 62.536 61.300 0.155 0.000 1.374 216 I CB -0.325 37.705 38.000 0.050 0.000 1.057 216 I HN 0.286 nan 8.210 nan 0.000 0.413 217 L N 0.143 121.496 121.223 0.217 0.000 2.046 217 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 217 L C 2.111 179.122 176.870 0.234 0.000 1.077 217 L CA 1.200 56.182 54.840 0.236 0.000 0.747 217 L CB -0.691 41.461 42.059 0.155 0.000 0.896 217 L HN 0.250 nan 8.230 nan 0.000 0.432 218 D N -0.955 119.568 120.400 0.205 0.000 2.144 218 D HA -0.235 4.405 4.640 -0.000 0.000 0.199 218 D C 1.741 178.172 176.300 0.219 0.000 0.984 218 D CA 1.094 55.200 54.000 0.176 0.000 0.834 218 D CB -0.191 40.708 40.800 0.165 0.000 0.955 218 D HN 0.458 nan 8.370 nan 0.000 0.465 219 W N 0.332 121.697 121.300 0.107 0.000 2.476 219 W HA -0.061 4.598 4.660 -0.000 0.000 0.281 219 W C 0.234 176.846 176.519 0.155 0.000 1.230 219 W CA 0.214 57.627 57.345 0.112 0.000 1.287 219 W CB -0.142 29.383 29.460 0.108 0.000 1.108 219 W HN -0.189 nan 8.180 nan 0.000 0.567 220 Y N 3.115 123.466 120.300 0.084 0.000 2.377 220 Y HA 0.206 4.755 4.550 -0.000 0.000 0.330 220 Y C -0.163 175.641 175.900 -0.159 0.000 1.108 220 Y CA -0.253 57.768 58.100 -0.132 0.000 1.308 220 Y CB 0.435 38.986 38.460 0.151 0.000 1.216 220 Y HN -0.074 nan 8.280 nan 0.000 0.518 221 Q N 5.581 124.929 119.800 -0.753 0.000 2.398 221 Q HA 0.483 4.823 4.340 -0.000 0.000 0.251 221 Q C -0.679 174.777 176.000 -0.905 0.000 0.999 221 Q CA -0.472 54.959 55.803 -0.619 0.000 0.874 221 Q CB 1.279 29.773 28.738 -0.407 0.000 1.215 221 Q HN 0.776 nan 8.270 nan 0.000 0.470 222 A N 4.430 126.857 122.820 -0.656 0.000 2.320 222 A HA 0.476 4.796 4.320 -0.000 0.000 0.287 222 A C -1.385 176.082 177.584 -0.195 0.000 1.181 222 A CA -1.070 50.697 52.037 -0.450 0.000 0.831 222 A CB 0.388 19.356 19.000 -0.054 0.000 1.102 222 A HN 0.407 nan 8.150 nan 0.000 0.513 223 P HA -0.022 nan 4.420 nan 0.000 0.219 223 P C 0.754 178.037 177.300 -0.028 0.000 1.150 223 P CA 1.829 64.901 63.100 -0.046 0.000 0.814 223 P CB 0.185 31.893 31.700 0.014 0.000 0.787 224 T N -3.872 110.680 114.554 -0.003 0.000 2.864 224 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 224 T C 0.256 174.944 174.700 -0.020 0.000 1.082 224 T CA -0.734 61.350 62.100 -0.026 0.000 1.009 224 T CB 1.715 70.555 68.868 -0.047 0.000 1.234 224 T HN -0.145 nan 8.240 nan 0.000 0.526 225 E N -0.294 119.870 120.200 -0.059 0.000 2.465 225 E HA 0.155 4.505 4.350 -0.000 0.000 0.191 225 E C -0.329 176.203 176.600 -0.114 0.000 1.053 225 E CA -0.144 56.225 56.400 -0.051 0.000 0.869 225 E CB 0.238 29.906 29.700 -0.054 0.000 0.977 225 E HN 0.246 nan 8.360 nan 0.000 0.483 226 K N 1.748 122.017 120.400 -0.218 0.000 2.206 226 K HA 0.266 4.586 4.320 -0.000 0.000 0.268 226 K C -0.946 175.567 176.600 -0.146 0.000 1.111 226 K CA 0.080 56.026 56.287 -0.568 0.000 0.955 226 K CB 0.052 31.961 32.500 -0.985 0.000 1.406 226 K HN 0.013 nan 8.250 nan 0.000 0.427 227 I N 2.565 123.206 120.570 0.117 0.000 2.418 227 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 227 I C -0.198 176.203 176.117 0.474 0.000 1.008 227 I CA -1.033 60.467 61.300 0.334 0.000 1.104 227 I CB 1.966 40.114 38.000 0.247 0.000 1.264 227 I HN 0.426 nan 8.210 nan 0.000 0.438 228 A N 6.964 130.088 122.820 0.506 0.000 2.320 228 A HA 0.876 5.196 4.320 -0.000 0.000 0.334 228 A C -0.955 176.788 177.584 0.265 0.000 1.147 228 A CA -0.574 51.685 52.037 0.371 0.000 0.820 228 A CB 1.569 20.691 19.000 0.203 0.000 1.218 228 A HN 0.754 nan 8.150 nan 0.000 0.482 229 I N 0.454 121.181 120.570 0.262 0.000 2.608 229 I HA 0.704 4.874 4.170 -0.000 0.000 0.295 229 I C -0.217 176.053 176.117 0.255 0.000 1.049 229 I CA -0.517 60.926 61.300 0.238 0.000 1.063 229 I CB 1.913 40.040 38.000 0.212 0.000 1.248 229 I HN 0.766 nan 8.210 nan 0.000 0.424 230 A N 4.997 127.924 122.820 0.179 0.000 2.343 230 A HA 0.837 5.157 4.320 -0.000 0.000 0.308 230 A C -0.589 177.028 177.584 0.055 0.000 1.092 230 A CA -0.404 51.668 52.037 0.058 0.000 0.751 230 A CB 1.364 20.357 19.000 -0.011 0.000 1.203 230 A HN 0.834 nan 8.150 nan 0.000 0.452 231 G N 0.802 109.566 108.800 -0.061 0.000 2.530 231 G HA2 0.638 4.598 3.960 -0.000 0.000 0.316 231 G HA3 0.638 4.598 3.960 -0.000 0.000 0.316 231 G C -1.184 173.545 174.900 -0.286 0.000 1.298 231 G CA -0.405 44.698 45.100 0.005 0.000 0.948 231 G HN 0.418 nan 8.290 nan 0.000 0.486 232 F N 1.640 121.628 119.950 0.063 0.000 2.469 232 F HA 0.649 5.176 4.527 -0.000 0.000 0.332 232 F C 1.155 176.955 175.800 -0.000 0.000 1.103 232 F CA 0.194 58.188 58.000 -0.009 0.000 0.979 232 F CB 2.229 41.218 39.000 -0.017 0.000 1.137 232 F HN 0.711 nan 8.300 nan 0.000 0.463 233 S N 2.157 117.917 115.700 0.100 0.000 4.059 233 S HA -0.289 4.181 4.470 -0.000 0.000 0.624 233 S C 1.842 176.481 174.600 0.064 0.000 2.019 233 S CA 1.333 59.648 58.200 0.192 0.000 4.197 233 S CB -1.511 61.861 63.200 0.286 0.000 0.215 233 S HN 1.251 nan 8.310 nan 0.000 0.609 234 G N 0.908 109.710 108.800 0.003 0.000 2.479 234 G HA2 0.089 4.049 3.960 -0.000 0.000 0.220 234 G HA3 0.089 4.049 3.960 -0.000 0.000 0.220 234 G C 1.486 176.054 174.900 -0.553 0.000 1.115 234 G CA 1.250 46.180 45.100 -0.282 0.000 0.757 234 G HN 1.407 nan 8.290 nan 0.000 0.560 235 G N 0.637 109.344 108.800 -0.156 0.000 2.498 235 G HA2 0.085 4.044 3.960 -0.000 0.000 0.219 235 G HA3 0.085 4.044 3.960 -0.000 0.000 0.219 235 G C 1.613 176.555 174.900 0.070 0.000 1.119 235 G CA 1.101 46.235 45.100 0.056 0.000 0.766 235 G HN 0.531 nan 8.290 nan 0.000 0.552 236 G N -0.454 108.355 108.800 0.015 0.000 2.471 236 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.219 236 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.219 236 G C 1.477 176.489 174.900 0.186 0.000 1.125 236 G CA 1.019 46.166 45.100 0.079 0.000 0.775 236 G HN 0.453 nan 8.290 nan 0.000 0.548 237 Y N 0.521 120.759 120.300 -0.103 0.000 2.262 237 Y HA 0.199 4.749 4.550 -0.000 0.000 0.295 237 Y C 2.306 178.243 175.900 0.062 0.000 1.121 237 Y CA 0.169 58.228 58.100 -0.068 0.000 1.144 237 Y CB -0.258 38.069 38.460 -0.222 0.000 1.043 237 Y HN 0.104 nan 8.280 nan 0.000 0.528 238 F N 0.851 120.805 119.950 0.007 0.000 2.091 238 F HA -0.238 4.288 4.527 -0.000 0.000 0.299 238 F C 2.813 178.550 175.800 -0.105 0.000 1.103 238 F CA 1.957 59.889 58.000 -0.114 0.000 1.228 238 F CB -1.833 37.181 39.000 0.023 0.000 0.984 238 F HN 0.213 nan 8.300 nan 0.000 0.477 239 T N -1.966 112.709 114.554 0.202 0.000 2.915 239 T HA 0.031 4.381 4.350 -0.000 0.000 0.269 239 T C 2.109 176.703 174.700 -0.178 0.000 1.071 239 T CA 0.865 63.023 62.100 0.097 0.000 1.132 239 T CB -0.771 68.290 68.868 0.322 0.000 0.878 239 T HN 0.197 nan 8.240 nan 0.000 0.479 240 A N 1.827 124.612 122.820 -0.058 0.000 1.902 240 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 240 A C 2.471 179.906 177.584 -0.248 0.000 1.181 240 A CA 1.621 53.505 52.037 -0.254 0.000 0.623 240 A CB -0.873 18.212 19.000 0.142 0.000 0.818 240 A HN 0.624 nan 8.150 nan 0.000 0.443 241 Q N -0.672 118.997 119.800 -0.219 0.000 2.135 241 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 241 Q C 2.373 178.285 176.000 -0.148 0.000 0.981 241 Q CA 1.475 57.163 55.803 -0.191 0.000 0.856 241 Q CB -0.375 28.217 28.738 -0.244 0.000 0.902 241 Q HN 0.708 nan 8.270 nan 0.000 0.425 242 A N -0.030 122.698 122.820 -0.154 0.000 1.872 242 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 242 A C 2.217 179.708 177.584 -0.154 0.000 1.187 242 A CA 0.969 52.932 52.037 -0.122 0.000 0.614 242 A CB -0.566 18.381 19.000 -0.088 0.000 0.826 242 A HN 0.232 nan 8.150 nan 0.000 0.442 243 V N 0.276 120.023 119.914 -0.279 0.000 2.809 243 V HA -0.138 3.981 4.120 -0.000 0.000 0.256 243 V C 2.373 178.344 176.094 -0.205 0.000 1.080 243 V CA 1.881 63.998 62.300 -0.305 0.000 1.102 243 V CB -0.315 31.100 31.823 -0.680 0.000 0.705 243 V HN 0.671 nan 8.190 nan 0.000 0.475 244 E N -0.369 119.720 120.200 -0.186 0.000 2.347 244 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 244 E C 1.819 178.379 176.600 -0.067 0.000 1.008 244 E CA 0.961 57.302 56.400 -0.099 0.000 0.852 244 E CB 0.316 29.977 29.700 -0.066 0.000 0.783 244 E HN 0.507 nan 8.360 nan 0.000 0.505 245 K N -0.467 119.892 120.400 -0.068 0.000 2.493 245 K HA 0.074 4.394 4.320 -0.000 0.000 0.201 245 K C -0.050 176.533 176.600 -0.029 0.000 1.355 245 K CA -0.051 56.212 56.287 -0.041 0.000 0.953 245 K CB 0.823 33.303 32.500 -0.033 0.000 1.316 245 K HN -0.139 nan 8.250 nan 0.000 0.522 246 D N 1.178 121.558 120.400 -0.032 0.000 2.373 246 D HA 0.115 4.755 4.640 -0.000 0.000 0.227 246 D C -0.134 176.167 176.300 0.002 0.000 1.091 246 D CA 0.049 54.044 54.000 -0.008 0.000 0.840 246 D CB 1.134 41.934 40.800 0.000 0.000 1.060 246 D HN 0.005 nan 8.370 nan 0.000 0.502 247 K N 2.387 122.793 120.400 0.010 0.000 2.487 247 K HA 0.065 4.385 4.320 -0.000 0.000 0.192 247 K C 1.531 178.152 176.600 0.035 0.000 1.027 247 K CA 0.068 56.365 56.287 0.017 0.000 1.054 247 K CB 0.709 33.214 32.500 0.009 0.000 0.824 247 K HN 0.216 nan 8.250 nan 0.000 0.510 248 R N 0.788 121.315 120.500 0.045 0.000 2.235 248 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 248 R C 0.505 176.860 176.300 0.092 0.000 1.059 248 R CA 0.469 56.607 56.100 0.064 0.000 0.997 248 R CB -0.124 30.220 30.300 0.074 0.000 0.884 248 R HN 0.113 nan 8.270 nan 0.000 0.462 249 I N 1.875 122.500 120.570 0.091 0.000 2.396 249 I HA 0.001 4.171 4.170 -0.000 0.000 0.289 249 I C 0.819 177.034 176.117 0.163 0.000 1.056 249 I CA 0.136 61.516 61.300 0.134 0.000 1.365 249 I CB 1.140 39.200 38.000 0.099 0.000 1.407 249 I HN -0.189 nan 8.210 nan 0.000 0.509 250 K N 5.181 125.729 120.400 0.246 0.000 2.358 250 K HA 0.510 4.830 4.320 -0.000 0.000 0.200 250 K C -0.178 176.654 176.600 0.387 0.000 1.030 250 K CA -0.004 56.450 56.287 0.279 0.000 1.097 250 K CB 0.837 33.474 32.500 0.229 0.000 0.862 250 K HN 0.676 nan 8.250 nan 0.000 0.534 251 A N 0.200 123.251 122.820 0.386 0.000 2.582 251 A HA 0.514 4.834 4.320 -0.000 0.000 0.297 251 A C -2.263 175.600 177.584 0.465 0.000 1.059 251 A CA -0.779 51.486 52.037 0.381 0.000 0.705 251 A CB 0.872 19.961 19.000 0.148 0.000 1.279 251 A HN 0.163 nan 8.150 nan 0.000 0.404 252 W N 3.121 124.591 121.300 0.284 0.000 2.619 252 W HA 0.758 5.418 4.660 -0.000 0.000 0.327 252 W C -1.955 174.605 176.519 0.069 0.000 1.027 252 W CA -1.390 56.069 57.345 0.189 0.000 1.233 252 W CB 1.084 30.687 29.460 0.239 0.000 1.370 252 W HN 0.547 nan 8.180 nan 0.000 0.453 253 I N 5.653 126.211 120.570 -0.019 0.000 2.404 253 I HA 0.721 4.891 4.170 -0.000 0.000 0.293 253 I C 0.032 175.859 176.117 -0.484 0.000 0.992 253 I CA -0.742 60.327 61.300 -0.385 0.000 1.149 253 I CB 1.581 39.399 38.000 -0.303 0.000 1.315 253 I HN 0.513 nan 8.210 nan 0.000 0.446 254 A N 3.817 126.284 122.820 -0.588 0.000 2.427 254 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 254 A C -0.683 176.645 177.584 -0.427 0.000 1.036 254 A CA -0.519 51.203 52.037 -0.525 0.000 0.701 254 A CB 1.826 20.422 19.000 -0.672 0.000 1.250 254 A HN 0.512 nan 8.150 nan 0.000 0.412 255 S N 1.903 117.340 115.700 -0.438 0.000 2.395 255 S HA 0.564 5.034 4.470 -0.000 0.000 0.207 255 S C -0.057 174.433 174.600 -0.182 0.000 1.454 255 S CA 0.210 58.236 58.200 -0.290 0.000 1.211 255 S CB -0.192 62.830 63.200 -0.296 0.000 1.093 255 S HN 1.418 nan 8.310 nan 0.000 0.472 256 T N 1.713 116.204 114.554 -0.105 0.000 2.952 256 T HA 0.741 5.090 4.350 -0.000 0.000 0.286 256 T C -3.128 171.418 174.700 -0.256 0.000 1.024 256 T CA -2.459 59.526 62.100 -0.191 0.000 1.029 256 T CB 1.218 70.002 68.868 -0.141 0.000 1.094 256 T HN 0.313 nan 8.240 nan 0.000 0.515 257 P HA 0.468 nan 4.420 nan 0.000 0.276 257 P C -0.930 176.233 177.300 -0.228 0.000 1.230 257 P CA -0.293 62.535 63.100 -0.453 0.000 0.776 257 P CB 0.284 31.256 31.700 -1.214 0.000 0.888 258 I N 3.722 124.294 120.570 0.004 0.000 2.499 258 I HA 0.250 4.419 4.170 -0.000 0.000 0.288 258 I C 0.669 176.898 176.117 0.186 0.000 1.048 258 I CA -0.751 60.529 61.300 -0.032 0.000 1.062 258 I CB 1.974 39.943 38.000 -0.052 0.000 1.238 258 I HN 0.405 nan 8.210 nan 0.000 0.426 259 Y N 2.075 122.456 120.300 0.136 0.000 2.462 259 Y HA 0.395 4.945 4.550 -0.000 0.000 0.253 259 Y C 0.354 176.394 175.900 0.234 0.000 1.095 259 Y CA -0.370 57.886 58.100 0.259 0.000 1.283 259 Y CB 0.396 39.025 38.460 0.281 0.000 1.138 259 Y HN 0.352 nan 8.280 nan 0.000 0.522 260 D N 1.130 121.310 120.400 -0.367 0.000 2.400 260 D HA 0.110 4.750 4.640 -0.000 0.000 0.272 260 D C 0.532 176.618 176.300 -0.357 0.000 1.220 260 D CA -0.154 53.699 54.000 -0.245 0.000 0.897 260 D CB 1.497 42.154 40.800 -0.240 0.000 1.134 260 D HN 0.137 nan 8.370 nan 0.000 0.507 261 V N 3.205 122.790 119.914 -0.547 0.000 2.515 261 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 261 V C 2.099 177.978 176.094 -0.359 0.000 1.058 261 V CA 2.348 64.278 62.300 -0.616 0.000 1.064 261 V CB -0.134 30.953 31.823 -1.226 0.000 0.675 261 V HN 0.555 nan 8.190 nan 0.000 0.461 262 A N -0.402 122.229 122.820 -0.315 0.000 1.902 262 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 262 A C 2.092 179.622 177.584 -0.091 0.000 1.181 262 A CA 1.941 53.856 52.037 -0.204 0.000 0.623 262 A CB -0.627 18.285 19.000 -0.147 0.000 0.818 262 A HN 0.592 nan 8.150 nan 0.000 0.443 263 E N 0.047 120.177 120.200 -0.117 0.000 2.085 263 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 263 E C 1.874 178.401 176.600 -0.122 0.000 0.994 263 E CA 1.541 57.877 56.400 -0.107 0.000 0.801 263 E CB -0.489 29.136 29.700 -0.126 0.000 0.743 263 E HN 0.270 nan 8.360 nan 0.000 0.453 264 V N 0.306 120.139 119.914 -0.136 0.000 2.332 264 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 264 V C 2.066 178.061 176.094 -0.166 0.000 1.055 264 V CA 1.873 64.083 62.300 -0.150 0.000 1.038 264 V CB -0.623 31.122 31.823 -0.129 0.000 0.651 264 V HN 0.210 nan 8.190 nan 0.000 0.450 265 F N 0.470 120.237 119.950 -0.305 0.000 2.084 265 F HA -0.069 4.458 4.527 -0.000 0.000 0.296 265 F C 2.562 178.174 175.800 -0.314 0.000 1.111 265 F CA 1.403 59.217 58.000 -0.311 0.000 1.224 265 F CB -0.799 38.118 39.000 -0.138 0.000 0.991 265 F HN -0.024 nan 8.300 nan 0.000 0.471 266 R N 0.356 120.855 120.500 -0.002 0.000 2.154 266 R HA -0.244 4.096 4.340 -0.000 0.000 0.236 266 R C 2.203 178.423 176.300 -0.132 0.000 1.121 266 R CA 2.333 58.406 56.100 -0.045 0.000 0.915 266 R CB -1.221 29.055 30.300 -0.040 0.000 0.856 266 R HN 0.245 nan 8.270 nan 0.000 0.431 267 I N 0.589 121.060 120.570 -0.164 0.000 2.315 267 I HA -0.327 3.843 4.170 -0.000 0.000 0.251 267 I C 2.484 178.424 176.117 -0.295 0.000 1.125 267 I CA 1.231 62.417 61.300 -0.191 0.000 1.392 267 I CB -0.191 37.703 38.000 -0.177 0.000 1.065 267 I HN 0.160 nan 8.210 nan 0.000 0.424 268 S N -0.062 115.314 115.700 -0.540 0.000 2.345 268 S HA -0.015 4.455 4.470 -0.000 0.000 0.220 268 S C 0.890 175.093 174.600 -0.661 0.000 1.031 268 S CA 1.176 58.848 58.200 -0.881 0.000 0.996 268 S CB -0.131 61.972 63.200 -1.829 0.000 0.882 268 S HN 0.393 nan 8.310 nan 0.000 0.445 269 F N 2.173 122.083 119.950 -0.067 0.000 2.798 269 F HA 0.389 4.916 4.527 -0.000 0.000 0.333 269 F C 0.815 176.604 175.800 -0.018 0.000 1.324 269 F CA -0.949 57.035 58.000 -0.027 0.000 1.183 269 F CB -0.115 38.890 39.000 0.009 0.000 1.132 269 F HN -0.002 nan 8.300 nan 0.000 0.521 290 V N 2.890 122.780 119.914 -0.041 0.000 3.235 290 V HA 0.358 4.478 4.120 -0.000 0.000 0.259 290 V C 1.020 177.078 176.094 -0.060 0.000 1.133 290 V CA 1.052 63.327 62.300 -0.043 0.000 1.128 290 V CB -0.929 30.875 31.823 -0.032 0.000 0.757 290 V HN 0.662 nan 8.190 nan 0.000 0.469 291 N N 1.772 120.431 118.700 -0.069 0.000 2.868 291 N HA 0.104 4.844 4.740 -0.000 0.000 0.252 291 N C 1.190 176.625 175.510 -0.125 0.000 1.130 291 N CA 0.021 53.013 53.050 -0.097 0.000 1.026 291 N CB 0.441 38.875 38.487 -0.088 0.000 1.335 291 N HN 0.262 nan 8.380 nan 0.000 0.516 292 K N 1.054 121.372 120.400 -0.137 0.000 2.152 292 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 292 K C 1.362 177.833 176.600 -0.215 0.000 1.048 292 K CA 0.951 57.148 56.287 -0.149 0.000 0.933 292 K CB 0.052 32.468 32.500 -0.139 0.000 0.721 292 K HN 0.278 nan 8.250 nan 0.000 0.447 293 V N 1.432 121.161 119.914 -0.307 0.000 2.244 293 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 293 V C 2.531 178.445 176.094 -0.299 0.000 1.042 293 V CA 1.965 63.967 62.300 -0.496 0.000 1.006 293 V CB -0.841 30.571 31.823 -0.686 0.000 0.641 293 V HN 0.298 nan 8.190 nan 0.000 0.446 294 A N -0.216 122.479 122.820 -0.208 0.000 1.883 294 A HA -0.314 4.005 4.320 -0.000 0.000 0.217 294 A C 2.288 179.770 177.584 -0.171 0.000 1.186 294 A CA 2.241 54.188 52.037 -0.149 0.000 0.624 294 A CB -0.643 18.284 19.000 -0.121 0.000 0.822 294 A HN 0.665 nan 8.150 nan 0.000 0.444 295 E N -0.390 119.718 120.200 -0.153 0.000 2.070 295 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 295 E C 1.926 178.451 176.600 -0.125 0.000 1.004 295 E CA 1.747 58.068 56.400 -0.131 0.000 0.805 295 E CB -0.276 29.364 29.700 -0.100 0.000 0.744 295 E HN 0.327 nan 8.360 nan 0.000 0.451 296 V N 1.595 121.441 119.914 -0.114 0.000 2.407 296 V HA -0.219 3.900 4.120 -0.000 0.000 0.248 296 V C 2.207 178.240 176.094 -0.102 0.000 1.055 296 V CA 2.242 64.495 62.300 -0.078 0.000 1.049 296 V CB -0.597 31.207 31.823 -0.032 0.000 0.662 296 V HN 0.373 nan 8.190 nan 0.000 0.455 297 N N -0.064 118.562 118.700 -0.123 0.000 2.244 297 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 297 N C 1.725 176.917 175.510 -0.530 0.000 1.016 297 N CA 1.691 54.588 53.050 -0.255 0.000 0.866 297 N CB -0.272 38.127 38.487 -0.147 0.000 0.980 297 N HN 0.539 nan 8.380 nan 0.000 0.430 298 L N 0.551 121.530 121.223 -0.407 0.000 2.093 298 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 298 L C 1.789 178.584 176.870 -0.126 0.000 1.085 298 L CA 0.789 55.357 54.840 -0.453 0.000 0.755 298 L CB -0.507 41.254 42.059 -0.496 0.000 0.904 298 L HN 0.094 nan 8.230 nan 0.000 0.435 299 N N 0.395 119.046 118.700 -0.082 0.000 2.120 299 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 299 N C 1.748 177.299 175.510 0.069 0.000 1.024 299 N CA 1.170 54.230 53.050 0.016 0.000 0.852 299 N CB -0.179 38.290 38.487 -0.030 0.000 1.003 299 N HN 0.281 nan 8.380 nan 0.000 0.424 300 K N -0.316 120.066 120.400 -0.031 0.000 2.057 300 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 300 K C 1.594 178.415 176.600 0.369 0.000 1.049 300 K CA 1.090 57.408 56.287 0.052 0.000 0.931 300 K CB -0.124 32.337 32.500 -0.066 0.000 0.714 300 K HN 0.087 nan 8.250 nan 0.000 0.440 301 Y N 0.442 120.960 120.300 0.364 0.000 2.128 301 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 301 Y C 2.424 178.754 175.900 0.717 0.000 1.154 301 Y CA 0.956 59.421 58.100 0.609 0.000 1.149 301 Y CB -1.132 37.664 38.460 0.560 0.000 0.976 301 Y HN 0.166 nan 8.280 nan 0.000 0.505 302 A N -0.766 122.457 122.820 0.672 0.000 1.908 302 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 302 A C 2.154 179.992 177.584 0.423 0.000 1.181 302 A CA 1.630 53.962 52.037 0.491 0.000 0.627 302 A CB -1.520 17.672 19.000 0.319 0.000 0.818 302 A HN 0.685 nan 8.150 nan 0.000 0.445 303 W N 0.782 122.197 121.300 0.192 0.000 2.335 303 W HA -0.232 4.428 4.660 -0.000 0.000 0.311 303 W C 2.281 178.886 176.519 0.143 0.000 1.213 303 W CA 2.144 59.543 57.345 0.091 0.000 1.274 303 W CB -0.355 29.094 29.460 -0.018 0.000 1.148 303 W HN 0.475 nan 8.180 nan 0.000 0.498 304 Q N -1.147 118.801 119.800 0.246 0.000 2.124 304 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 304 Q C 2.040 177.989 176.000 -0.084 0.000 0.977 304 Q CA 1.734 57.490 55.803 -0.078 0.000 0.850 304 Q CB -0.654 28.168 28.738 0.139 0.000 0.901 304 Q HN 0.344 nan 8.270 nan 0.000 0.429 305 F N -0.585 119.482 119.950 0.195 0.000 2.615 305 F HA 0.148 4.674 4.527 -0.000 0.000 0.297 305 F C 1.468 177.144 175.800 -0.206 0.000 1.124 305 F CA 0.837 58.949 58.000 0.187 0.000 1.451 305 F CB 0.336 39.489 39.000 0.255 0.000 1.103 305 F HN 0.157 nan 8.300 nan 0.000 0.569 306 G N 0.723 109.301 108.800 -0.371 0.000 2.198 306 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 306 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 306 G C -0.051 174.693 174.900 -0.259 0.000 1.042 306 G CA -0.179 44.411 45.100 -0.849 0.000 0.791 306 G HN 0.272 nan 8.290 nan 0.000 0.502 307 Q N -1.247 118.533 119.800 -0.034 0.000 2.445 307 Q HA 0.569 4.909 4.340 -0.000 0.000 0.281 307 Q C 1.127 177.154 176.000 0.045 0.000 1.101 307 Q CA -0.347 55.463 55.803 0.012 0.000 0.833 307 Q CB 1.634 30.392 28.738 0.033 0.000 1.416 307 Q HN 0.492 nan 8.270 nan 0.000 0.451 308 V N 0.198 120.132 119.914 0.034 0.000 2.809 308 V HA -0.135 3.984 4.120 -0.000 0.000 0.256 308 V C -0.319 175.813 176.094 0.063 0.000 1.080 308 V CA 2.252 64.579 62.300 0.045 0.000 1.102 308 V CB -0.208 31.632 31.823 0.028 0.000 0.705 308 V HN 0.909 nan 8.190 nan 0.000 0.475 309 D N -3.755 116.685 120.400 0.066 0.000 2.665 309 D HA 0.114 4.754 4.640 -0.000 0.000 0.287 309 D C 0.035 176.405 176.300 0.117 0.000 1.266 309 D CA -0.489 53.570 54.000 0.098 0.000 0.830 309 D CB 0.163 41.003 40.800 0.066 0.000 1.356 309 D HN -0.161 nan 8.370 nan 0.000 0.437 310 F N 0.247 120.192 119.950 -0.008 0.000 2.325 310 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 310 F C 1.566 177.307 175.800 -0.099 0.000 1.090 310 F CA 0.795 58.768 58.000 -0.045 0.000 1.392 310 F CB -0.015 38.955 39.000 -0.050 0.000 1.053 310 F HN 0.314 nan 8.300 nan 0.000 0.521 311 I N 0.250 120.754 120.570 -0.108 0.000 2.202 311 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 311 I C 2.266 178.260 176.117 -0.204 0.000 1.091 311 I CA 1.739 62.931 61.300 -0.179 0.000 1.368 311 I CB -1.392 36.572 38.000 -0.059 0.000 1.058 311 I HN 0.114 nan 8.210 nan 0.000 0.410 312 T N 0.501 114.976 114.554 -0.132 0.000 2.699 312 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 312 T C 2.112 176.694 174.700 -0.196 0.000 1.036 312 T CA 1.846 63.876 62.100 -0.117 0.000 1.147 312 T CB -0.311 68.521 68.868 -0.059 0.000 0.862 312 T HN 0.275 nan 8.240 nan 0.000 0.446 313 S N 0.845 116.366 115.700 -0.298 0.000 2.359 313 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 313 S C 2.345 176.542 174.600 -0.672 0.000 1.035 313 S CA 1.052 58.921 58.200 -0.552 0.000 1.018 313 S CB -0.599 62.155 63.200 -0.743 0.000 0.876 313 S HN 0.308 nan 8.310 nan 0.000 0.448 314 V N 2.970 122.491 119.914 -0.654 0.000 2.343 314 V HA -0.179 3.940 4.120 -0.000 0.000 0.247 314 V C 2.175 178.140 176.094 -0.216 0.000 1.051 314 V CA 1.582 63.663 62.300 -0.365 0.000 1.036 314 V CB -0.830 30.821 31.823 -0.287 0.000 0.654 314 V HN 0.420 nan 8.190 nan 0.000 0.451 315 N N 0.069 118.654 118.700 -0.190 0.000 2.104 315 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 315 N C 1.906 177.346 175.510 -0.118 0.000 1.024 315 N CA 1.676 54.654 53.050 -0.119 0.000 0.853 315 N CB -0.371 38.061 38.487 -0.091 0.000 1.008 315 N HN 0.649 nan 8.380 nan 0.000 0.424 316 E N 0.828 120.945 120.200 -0.137 0.000 2.070 316 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 316 E C 1.766 178.306 176.600 -0.101 0.000 1.004 316 E CA 1.259 57.608 56.400 -0.084 0.000 0.805 316 E CB 0.096 29.773 29.700 -0.039 0.000 0.744 316 E HN 0.048 nan 8.360 nan 0.000 0.451 317 V N 1.583 121.370 119.914 -0.211 0.000 2.295 317 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 317 V C 2.553 178.511 176.094 -0.227 0.000 1.049 317 V CA 1.540 63.660 62.300 -0.301 0.000 1.024 317 V CB -0.484 30.886 31.823 -0.754 0.000 0.648 317 V HN 0.358 nan 8.190 nan 0.000 0.447 318 L N 0.578 121.694 121.223 -0.177 0.000 2.083 318 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 318 L C 2.491 179.318 176.870 -0.072 0.000 1.083 318 L CA 1.916 56.692 54.840 -0.107 0.000 0.752 318 L CB -0.637 41.385 42.059 -0.062 0.000 0.899 318 L HN 0.581 nan 8.230 nan 0.000 0.433 319 E N -1.068 119.095 120.200 -0.062 0.000 2.474 319 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 319 E C 1.212 177.801 176.600 -0.019 0.000 1.039 319 E CA 0.120 56.500 56.400 -0.033 0.000 0.881 319 E CB 0.351 30.036 29.700 -0.025 0.000 0.970 319 E HN 0.612 nan 8.360 nan 0.000 0.486 320 Q N 0.318 120.105 119.800 -0.022 0.000 2.384 320 Q HA 0.263 4.603 4.340 -0.000 0.000 0.264 320 Q C 0.506 176.522 176.000 0.027 0.000 0.825 320 Q CA 0.150 55.958 55.803 0.009 0.000 0.984 320 Q CB 1.071 29.823 28.738 0.025 0.000 1.183 320 Q HN 0.168 nan 8.270 nan 0.000 0.537 321 A N 2.054 124.873 122.820 -0.002 0.000 2.545 321 A HA 0.061 4.380 4.320 -0.000 0.000 0.253 321 A C -0.228 177.398 177.584 0.071 0.000 1.074 321 A CA 0.428 52.487 52.037 0.037 0.000 0.760 321 A CB 0.076 19.008 19.000 -0.112 0.000 1.005 321 A HN 0.192 nan 8.150 nan 0.000 0.506 322 Q N 1.576 121.467 119.800 0.151 0.000 2.241 322 Q HA 0.467 4.807 4.340 -0.000 0.000 0.254 322 Q C -0.392 175.732 176.000 0.208 0.000 0.917 322 Q CA -0.379 55.506 55.803 0.137 0.000 0.919 322 Q CB 1.478 30.280 28.738 0.106 0.000 1.237 322 Q HN 0.754 nan 8.270 nan 0.000 0.434 323 I N 2.231 122.902 120.570 0.170 0.000 2.710 323 I HA -0.050 4.120 4.170 -0.000 0.000 0.286 323 I C -0.114 176.153 176.117 0.250 0.000 1.181 323 I CA -0.111 61.332 61.300 0.240 0.000 1.430 323 I CB 0.491 38.616 38.000 0.208 0.000 1.367 323 I HN 0.285 nan 8.210 nan 0.000 0.577 324 V N 5.511 125.640 119.914 0.358 0.000 2.555 324 V HA -0.035 4.085 4.120 -0.000 0.000 0.286 324 V C 0.503 176.706 176.094 0.183 0.000 1.044 324 V CA -0.132 62.325 62.300 0.262 0.000 1.026 324 V CB 1.096 33.102 31.823 0.305 0.000 0.981 324 V HN 0.655 nan 8.190 nan 0.000 0.480 325 D N 4.157 124.587 120.400 0.050 0.000 2.545 325 D HA 0.029 4.669 4.640 -0.000 0.000 0.227 325 D C 1.017 177.271 176.300 -0.076 0.000 1.150 325 D CA -0.328 53.617 54.000 -0.091 0.000 1.046 325 D CB 0.000 40.755 40.800 -0.076 0.000 1.098 325 D HN 0.629 nan 8.370 nan 0.000 0.502 326 Y N 0.777 121.104 120.300 0.045 0.000 2.403 326 Y HA -0.029 4.521 4.550 -0.000 0.000 0.291 326 Y C 1.654 177.645 175.900 0.151 0.000 1.143 326 Y CA 0.400 58.585 58.100 0.141 0.000 1.257 326 Y CB -0.777 37.769 38.460 0.143 0.000 0.984 326 Y HN 0.142 nan 8.280 nan 0.000 0.550 327 N N 1.105 119.706 118.700 -0.165 0.000 2.348 327 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 327 N C 1.188 176.677 175.510 -0.035 0.000 1.019 327 N CA 1.098 54.116 53.050 -0.053 0.000 0.880 327 N CB -0.048 38.340 38.487 -0.165 0.000 0.965 327 N HN 0.531 nan 8.380 nan 0.000 0.437 328 K N 0.394 120.770 120.400 -0.041 0.000 2.426 328 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 328 K C 0.559 177.124 176.600 -0.058 0.000 1.028 328 K CA -0.024 56.234 56.287 -0.047 0.000 1.047 328 K CB 0.548 33.021 32.500 -0.044 0.000 0.821 328 K HN 0.205 nan 8.250 nan 0.000 0.513 329 I N 2.499 123.042 120.570 -0.044 0.000 2.517 329 I HA -0.055 4.115 4.170 -0.000 0.000 0.285 329 I C -0.286 175.672 176.117 -0.265 0.000 1.106 329 I CA 0.355 61.594 61.300 -0.102 0.000 1.402 329 I CB 0.290 38.335 38.000 0.075 0.000 1.399 329 I HN -0.139 nan 8.210 nan 0.000 0.535 330 D N 6.062 126.368 120.400 -0.157 0.000 2.502 330 D HA 0.420 5.060 4.640 -0.000 0.000 0.301 330 D C -1.135 175.137 176.300 -0.047 0.000 1.202 330 D CA 0.177 54.094 54.000 -0.139 0.000 0.878 330 D CB 1.152 41.903 40.800 -0.082 0.000 1.062 330 D HN 0.136 nan 8.370 nan 0.000 0.499 331 V N 1.713 121.624 119.914 -0.004 0.000 2.969 331 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 331 V C -2.599 173.631 176.094 0.227 0.000 1.192 331 V CA -2.354 60.028 62.300 0.136 0.000 0.962 331 V CB 2.742 34.683 31.823 0.197 0.000 1.045 331 V HN 0.080 nan 8.190 nan 0.000 0.428 332 P HA 0.215 nan 4.420 nan 0.000 0.262 332 P C -1.028 176.584 177.300 0.519 0.000 1.182 332 P CA 0.564 63.856 63.100 0.320 0.000 0.761 332 P CB 0.358 32.173 31.700 0.192 0.000 0.795 333 S N 2.437 118.386 115.700 0.415 0.000 2.536 333 S HA 0.635 5.105 4.470 -0.000 0.000 0.287 333 S C -1.015 173.224 174.600 -0.602 0.000 1.101 333 S CA -0.565 57.654 58.200 0.031 0.000 0.950 333 S CB 1.302 64.498 63.200 -0.007 0.000 1.056 333 S HN 0.314 nan 8.310 nan 0.000 0.481 334 L N 3.278 123.841 121.223 -1.100 0.000 2.372 334 L HA 0.710 5.049 4.340 -0.000 0.000 0.274 334 L C -2.027 174.352 176.870 -0.818 0.000 0.988 334 L CA -0.352 53.706 54.840 -1.302 0.000 0.833 334 L CB 0.463 41.352 42.059 -1.949 0.000 1.236 334 L HN 0.481 nan 8.230 nan 0.000 0.410 335 F N 5.626 125.226 119.950 -0.583 0.000 2.436 335 F HA 0.596 5.123 4.527 -0.000 0.000 0.340 335 F C -0.302 175.257 175.800 -0.402 0.000 1.113 335 F CA -1.218 56.476 58.000 -0.509 0.000 1.022 335 F CB 1.421 40.159 39.000 -0.438 0.000 1.128 335 F HN 0.230 nan 8.300 nan 0.000 0.466 336 L N 4.368 125.521 121.223 -0.117 0.000 2.343 336 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 336 L C -0.788 176.092 176.870 0.017 0.000 0.996 336 L CA -0.836 53.987 54.840 -0.028 0.000 0.831 336 L CB 1.870 43.974 42.059 0.075 0.000 1.232 336 L HN 0.447 nan 8.230 nan 0.000 0.413 337 V N 2.373 122.297 119.914 0.017 0.000 2.808 337 V HA 0.826 4.946 4.120 -0.000 0.000 0.308 337 V C -0.071 176.080 176.094 0.094 0.000 1.099 337 V CA -0.151 62.165 62.300 0.027 0.000 0.920 337 V CB 2.141 33.922 31.823 -0.071 0.000 1.014 337 V HN 0.699 nan 8.190 nan 0.000 0.425 338 G N 3.500 112.364 108.800 0.106 0.000 2.420 338 G HA2 0.553 4.513 3.960 -0.000 0.000 0.284 338 G HA3 0.553 4.513 3.960 -0.000 0.000 0.284 338 G C 0.937 175.849 174.900 0.019 0.000 1.177 338 G CA -0.044 45.116 45.100 0.100 0.000 0.841 338 G HN 1.657 nan 8.290 nan 0.000 0.527 339 A N 1.153 123.976 122.820 0.005 0.000 2.070 339 A HA 0.109 4.429 4.320 -0.000 0.000 0.220 339 A C 2.235 179.794 177.584 -0.042 0.000 1.159 339 A CA 1.775 53.793 52.037 -0.032 0.000 0.656 339 A CB -0.263 18.715 19.000 -0.037 0.000 0.800 339 A HN 1.052 nan 8.150 nan 0.000 0.453 340 G N -0.425 108.350 108.800 -0.042 0.000 3.262 340 G HA2 0.288 4.248 3.960 -0.000 0.000 0.228 340 G HA3 0.288 4.248 3.960 -0.000 0.000 0.228 340 G C 0.229 175.107 174.900 -0.037 0.000 1.197 340 G CA -0.276 44.797 45.100 -0.046 0.000 0.819 340 G HN 0.575 nan 8.290 nan 0.000 0.531 341 E N 0.667 120.842 120.200 -0.042 0.000 2.227 341 E HA 0.176 4.526 4.350 -0.000 0.000 0.268 341 E C -0.818 175.722 176.600 -0.099 0.000 0.990 341 E CA -0.914 55.446 56.400 -0.067 0.000 0.856 341 E CB 1.157 30.840 29.700 -0.029 0.000 1.159 341 E HN -0.002 nan 8.360 nan 0.000 0.401 342 D N 1.229 121.541 120.400 -0.147 0.000 2.571 342 D HA -0.082 4.557 4.640 -0.000 0.000 0.231 342 D C 1.151 177.375 176.300 -0.127 0.000 1.133 342 D CA 0.417 54.327 54.000 -0.150 0.000 0.862 342 D CB 0.719 41.400 40.800 -0.199 0.000 1.179 342 D HN 0.405 nan 8.370 nan 0.000 0.474 343 S N 1.674 117.308 115.700 -0.110 0.000 2.447 343 S HA -0.212 4.258 4.470 -0.000 0.000 0.233 343 S C 1.524 176.058 174.600 -0.110 0.000 1.006 343 S CA 0.688 58.830 58.200 -0.097 0.000 0.957 343 S CB 0.083 63.235 63.200 -0.079 0.000 0.773 343 S HN 0.455 nan 8.310 nan 0.000 0.507 344 E N 1.479 121.600 120.200 -0.133 0.000 2.152 344 E HA 0.107 4.457 4.350 -0.000 0.000 0.192 344 E C 0.685 177.184 176.600 -0.169 0.000 0.983 344 E CA 0.472 56.783 56.400 -0.148 0.000 0.818 344 E CB -0.403 29.194 29.700 -0.171 0.000 0.758 344 E HN 0.661 nan 8.360 nan 0.000 0.467 348 Q N 0.494 120.211 119.800 -0.139 0.000 2.124 348 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 348 Q C 1.620 177.535 176.000 -0.140 0.000 0.977 348 Q CA 2.045 57.764 55.803 -0.139 0.000 0.850 348 Q CB 0.048 28.552 28.738 -0.390 0.000 0.901 348 Q HN 0.231 nan 8.270 nan 0.000 0.429 349 S N 0.845 116.406 115.700 -0.231 0.000 2.370 349 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 349 S C 1.859 176.361 174.600 -0.162 0.000 1.033 349 S CA 1.430 59.440 58.200 -0.317 0.000 1.011 349 S CB -0.166 62.869 63.200 -0.275 0.000 0.852 349 S HN 0.277 nan 8.310 nan 0.000 0.457 350 Q N 1.043 120.787 119.800 -0.094 0.000 2.119 350 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 350 Q C 1.978 177.984 176.000 0.011 0.000 0.972 350 Q CA 1.224 57.017 55.803 -0.016 0.000 0.847 350 Q CB -0.431 28.289 28.738 -0.030 0.000 0.903 350 Q HN 0.337 nan 8.270 nan 0.000 0.433 351 V N 0.377 120.267 119.914 -0.041 0.000 2.295 351 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 351 V C 2.237 178.198 176.094 -0.222 0.000 1.049 351 V CA 1.804 64.050 62.300 -0.090 0.000 1.024 351 V CB -0.573 31.209 31.823 -0.068 0.000 0.648 351 V HN 0.383 nan 8.190 nan 0.000 0.447 352 L N -1.363 119.667 121.223 -0.323 0.000 2.046 352 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 352 L C 2.484 179.198 176.870 -0.260 0.000 1.077 352 L CA 2.055 56.608 54.840 -0.480 0.000 0.747 352 L CB -0.717 40.960 42.059 -0.637 0.000 0.896 352 L HN 0.424 nan 8.230 nan 0.000 0.432 353 Y N 1.017 121.241 120.300 -0.127 0.000 2.181 353 Y HA -0.284 4.266 4.550 -0.000 0.000 0.288 353 Y C 2.260 178.179 175.900 0.032 0.000 1.146 353 Y CA 1.793 59.891 58.100 -0.003 0.000 1.164 353 Y CB -0.171 38.299 38.460 0.016 0.000 0.982 353 Y HN 0.208 nan 8.280 nan 0.000 0.515 354 D N -0.438 119.995 120.400 0.055 0.000 2.149 354 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 354 D C 1.840 178.153 176.300 0.022 0.000 0.972 354 D CA 1.398 55.405 54.000 0.010 0.000 0.835 354 D CB -0.503 40.342 40.800 0.076 0.000 0.966 354 D HN 0.464 nan 8.370 nan 0.000 0.476 355 N N -0.301 118.451 118.700 0.088 0.000 2.080 355 N HA -0.158 4.582 4.740 -0.000 0.000 0.189 355 N C 1.602 177.309 175.510 0.328 0.000 1.036 355 N CA 0.951 54.137 53.050 0.228 0.000 0.846 355 N CB -0.166 38.539 38.487 0.364 0.000 1.015 355 N HN -0.101 nan 8.380 nan 0.000 0.423 356 F N 1.121 121.090 119.950 0.032 0.000 2.126 356 F HA -0.040 4.486 4.527 -0.000 0.000 0.299 356 F C 2.358 178.108 175.800 -0.083 0.000 1.096 356 F CA 0.987 58.997 58.000 0.016 0.000 1.255 356 F CB -0.930 38.099 39.000 0.049 0.000 0.997 356 F HN 0.131 nan 8.300 nan 0.000 0.479 357 K N 0.328 120.719 120.400 -0.015 0.000 2.057 357 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 357 K C 1.978 178.552 176.600 -0.044 0.000 1.050 357 K CA 1.357 57.559 56.287 -0.143 0.000 0.935 357 K CB -0.189 32.069 32.500 -0.403 0.000 0.715 357 K HN 0.258 nan 8.250 nan 0.000 0.439 358 Q N -0.202 119.594 119.800 -0.006 0.000 2.226 358 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 358 Q C 1.419 177.430 176.000 0.018 0.000 0.975 358 Q CA 1.260 57.071 55.803 0.014 0.000 0.866 358 Q CB 0.070 28.827 28.738 0.033 0.000 0.915 358 Q HN 0.240 nan 8.270 nan 0.000 0.440 359 R N -0.622 119.895 120.500 0.029 0.000 2.334 359 R HA 0.118 4.457 4.340 -0.000 0.000 0.220 359 R C 0.756 177.052 176.300 -0.008 0.000 0.917 359 R CA 0.441 56.547 56.100 0.010 0.000 1.073 359 R CB 0.483 30.787 30.300 0.005 0.000 1.056 359 R HN 0.297 nan 8.270 nan 0.000 0.506 360 G N 1.522 110.321 108.800 -0.002 0.000 2.160 360 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.251 360 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.251 360 G C 0.212 175.111 174.900 -0.002 0.000 1.008 360 G CA -0.186 44.912 45.100 -0.003 0.000 0.724 360 G HN 0.173 nan 8.290 nan 0.000 0.514 361 I N 0.681 121.249 120.570 -0.003 0.000 2.634 361 I HA 0.162 4.331 4.170 -0.000 0.000 0.284 361 I C 0.601 176.752 176.117 0.058 0.000 1.124 361 I CA -0.830 60.472 61.300 0.004 0.000 1.417 361 I CB 0.840 38.809 38.000 -0.051 0.000 1.396 361 I HN 0.061 nan 8.210 nan 0.000 0.571 362 D N 5.939 126.387 120.400 0.079 0.000 2.398 362 D HA 0.137 4.777 4.640 -0.000 0.000 0.250 362 D C -0.694 175.716 176.300 0.183 0.000 1.287 362 D CA 0.304 54.379 54.000 0.123 0.000 0.992 362 D CB 0.215 41.087 40.800 0.119 0.000 1.071 362 D HN 0.271 nan 8.370 nan 0.000 0.514 363 V N 3.396 123.388 119.914 0.130 0.000 2.604 363 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 363 V C -0.600 175.536 176.094 0.070 0.000 1.043 363 V CA -0.317 62.014 62.300 0.051 0.000 0.888 363 V CB 2.291 34.138 31.823 0.041 0.000 0.995 363 V HN 0.500 nan 8.190 nan 0.000 0.429 364 T N 7.503 121.985 114.554 -0.121 0.000 2.848 364 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 364 T C -1.172 173.353 174.700 -0.291 0.000 0.995 364 T CA -0.242 61.794 62.100 -0.108 0.000 0.970 364 T CB 1.320 70.086 68.868 -0.170 0.000 0.976 364 T HN 0.588 nan 8.240 nan 0.000 0.441 365 L N 3.980 125.046 121.223 -0.263 0.000 2.301 365 L HA 0.653 4.993 4.340 -0.000 0.000 0.278 365 L C -0.253 176.394 176.870 -0.372 0.000 1.022 365 L CA -0.809 53.820 54.840 -0.353 0.000 0.854 365 L CB 0.693 42.397 42.059 -0.592 0.000 1.226 365 L HN 0.466 nan 8.230 nan 0.000 0.429 366 R N 4.029 124.301 120.500 -0.380 0.000 2.198 366 R HA 0.409 4.749 4.340 -0.000 0.000 0.339 366 R C -0.819 175.146 176.300 -0.558 0.000 1.020 366 R CA -0.131 55.663 56.100 -0.509 0.000 0.864 366 R CB 0.349 30.269 30.300 -0.633 0.000 1.105 366 R HN 0.514 nan 8.270 nan 0.000 0.463 367 K N 4.729 124.851 120.400 -0.463 0.000 2.248 367 K HA 0.244 4.563 4.320 -0.000 0.000 0.281 367 K C -0.918 175.453 176.600 -0.383 0.000 1.054 367 K CA -0.262 55.823 56.287 -0.337 0.000 0.903 367 K CB 0.905 33.276 32.500 -0.215 0.000 1.077 367 K HN 0.351 nan 8.250 nan 0.000 0.474 368 F N 2.162 122.061 119.950 -0.085 0.000 2.390 368 F HA 0.087 4.614 4.527 -0.000 0.000 0.361 368 F C 1.147 176.901 175.800 -0.076 0.000 1.124 368 F CA -0.554 57.402 58.000 -0.072 0.000 1.149 368 F CB 0.748 39.708 39.000 -0.066 0.000 1.160 368 F HN 0.484 nan 8.300 nan 0.000 0.501 369 S N 1.195 116.940 115.700 0.074 0.000 2.587 369 S HA 0.030 4.500 4.470 -0.000 0.000 0.260 369 S C 1.354 175.958 174.600 0.006 0.000 1.353 369 S CA -0.454 57.756 58.200 0.017 0.000 0.995 369 S CB 0.948 64.147 63.200 -0.002 0.000 0.912 369 S HN 0.582 nan 8.310 nan 0.000 0.568 370 S N 0.367 116.043 115.700 -0.041 0.000 2.382 370 S HA -0.141 4.328 4.470 -0.000 0.000 0.228 370 S C 1.795 176.363 174.600 -0.054 0.000 1.027 370 S CA 1.486 59.630 58.200 -0.094 0.000 0.991 370 S CB -0.588 62.552 63.200 -0.101 0.000 0.823 370 S HN 0.868 nan 8.310 nan 0.000 0.469 371 E N 0.978 121.169 120.200 -0.016 0.000 2.204 371 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 371 E C 2.048 178.660 176.600 0.020 0.000 0.990 371 E CA 1.191 57.595 56.400 0.006 0.000 0.821 371 E CB -0.042 29.662 29.700 0.008 0.000 0.750 371 E HN 0.616 nan 8.360 nan 0.000 0.477 372 S N -1.092 114.628 115.700 0.033 0.000 2.453 372 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 372 S C 1.731 176.346 174.600 0.025 0.000 1.005 372 S CA 0.695 58.931 58.200 0.059 0.000 0.949 372 S CB -0.038 63.249 63.200 0.145 0.000 0.774 372 S HN 0.450 nan 8.310 nan 0.000 0.510 373 G N 0.583 109.380 108.800 -0.005 0.000 2.148 373 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.254 373 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.254 373 G C 0.442 175.297 174.900 -0.074 0.000 0.981 373 G CA -0.017 45.075 45.100 -0.014 0.000 0.670 373 G HN 1.558 nan 8.290 nan 0.000 0.528 374 A N 0.189 122.942 122.820 -0.113 0.000 2.606 374 A HA 0.545 4.865 4.320 -0.000 0.000 0.290 374 A C 1.355 178.815 177.584 -0.207 0.000 1.174 374 A CA 1.074 52.952 52.037 -0.264 0.000 0.958 374 A CB 0.227 18.925 19.000 -0.503 0.000 1.194 374 A HN 0.514 nan 8.150 nan 0.000 0.526 375 D N 0.069 120.407 120.400 -0.104 0.000 2.339 375 D HA 0.299 4.938 4.640 -0.000 0.000 0.217 375 D C 0.680 176.957 176.300 -0.038 0.000 1.050 375 D CA 0.619 54.597 54.000 -0.037 0.000 0.856 375 D CB -0.103 40.649 40.800 -0.080 0.000 0.922 375 D HN 0.306 nan 8.370 nan 0.000 0.518 376 A N 0.457 123.254 122.820 -0.038 0.000 2.287 376 A HA 0.280 4.600 4.320 -0.000 0.000 0.273 376 A C -0.119 177.529 177.584 0.107 0.000 1.091 376 A CA -0.481 51.607 52.037 0.086 0.000 0.817 376 A CB 0.031 19.147 19.000 0.194 0.000 1.069 376 A HN 0.343 nan 8.150 nan 0.000 0.492 377 H N -0.617 118.480 119.070 0.045 0.000 3.115 377 H HA 0.046 4.602 4.556 -0.000 0.000 0.324 377 H C 0.943 176.297 175.328 0.044 0.000 1.007 377 H CA 0.909 56.947 56.048 -0.018 0.000 1.385 377 H CB -0.244 29.392 29.762 -0.210 0.000 1.351 377 H HN 0.835 nan 8.280 nan 0.000 0.592 378 C N 3.350 122.419 119.300 -0.386 0.000 4.326 378 C HA -0.242 4.218 4.460 -0.000 0.000 0.284 378 C C 1.016 175.960 174.990 -0.076 0.000 1.419 378 C CA 1.000 59.926 59.018 -0.153 0.000 1.920 378 C CB -2.814 24.800 27.740 -0.210 0.000 1.306 378 C HN 1.074 nan 8.230 nan 0.000 0.786 379 Q N -2.508 117.190 119.800 -0.169 0.000 2.461 379 Q HA -0.247 4.093 4.340 -0.000 0.000 0.273 379 Q C 0.981 176.623 176.000 -0.596 0.000 1.163 379 Q CA 1.203 56.800 55.803 -0.343 0.000 0.929 379 Q CB -1.786 26.711 28.738 -0.401 0.000 1.334 379 Q HN 1.580 nan 8.270 nan 0.000 0.499 380 V N -2.184 117.354 119.914 -0.626 0.000 2.720 380 V HA -0.233 3.887 4.120 -0.000 0.000 0.256 380 V C 1.599 177.178 176.094 -0.858 0.000 1.082 380 V CA 1.939 63.554 62.300 -1.141 0.000 1.101 380 V CB -0.387 31.047 31.823 -0.649 0.000 0.693 380 V HN 0.620 nan 8.190 nan 0.000 0.479 381 N N 0.287 118.724 118.700 -0.437 0.000 2.398 381 N HA 0.037 4.776 4.740 -0.000 0.000 0.188 381 N C 0.460 175.837 175.510 -0.221 0.000 1.122 381 N CA 0.676 53.597 53.050 -0.214 0.000 0.866 381 N CB -0.398 38.104 38.487 0.025 0.000 0.970 381 N HN 0.620 nan 8.380 nan 0.000 0.462 382 N N -0.352 118.134 118.700 -0.357 0.000 2.805 382 N HA 0.132 4.872 4.740 -0.000 0.000 0.216 382 N C -0.654 174.690 175.510 -0.277 0.000 1.447 382 N CA -0.466 52.435 53.050 -0.248 0.000 0.785 382 N CB -0.405 37.983 38.487 -0.165 0.000 1.458 382 N HN -0.195 nan 8.380 nan 0.000 0.547 383 F N 0.913 120.716 119.950 -0.244 0.000 2.126 383 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 383 F C 2.403 177.819 175.800 -0.640 0.000 1.096 383 F CA 1.078 58.820 58.000 -0.430 0.000 1.255 383 F CB -0.061 38.728 39.000 -0.351 0.000 0.997 383 F HN 0.342 nan 8.300 nan 0.000 0.479 384 R N -0.191 120.214 120.500 -0.158 0.000 2.094 384 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 384 R C 1.102 177.411 176.300 0.016 0.000 1.137 384 R CA 0.848 56.892 56.100 -0.092 0.000 0.943 384 R CB -0.822 29.517 30.300 0.065 0.000 0.850 384 R HN 0.143 nan 8.270 nan 0.000 0.433 388 Y N 2.114 122.593 120.300 0.299 0.000 2.128 388 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 388 Y C 2.847 178.855 175.900 0.180 0.000 1.154 388 Y CA 2.310 60.552 58.100 0.236 0.000 1.149 388 Y CB -0.271 38.300 38.460 0.186 0.000 0.976 388 Y HN 0.229 nan 8.280 nan 0.000 0.505 389 Q N 0.211 120.206 119.800 0.326 0.000 2.050 389 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 389 Q C 2.187 178.260 176.000 0.121 0.000 0.980 389 Q CA 2.142 58.078 55.803 0.221 0.000 0.840 389 Q CB -0.704 28.190 28.738 0.260 0.000 0.898 389 Q HN 0.285 nan 8.270 nan 0.000 0.424 390 V N 0.143 120.061 119.914 0.006 0.000 2.261 390 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 390 V C 1.988 177.924 176.094 -0.263 0.000 1.047 390 V CA 2.057 64.221 62.300 -0.227 0.000 1.015 390 V CB -0.669 30.849 31.823 -0.509 0.000 0.642 390 V HN 0.354 nan 8.190 nan 0.000 0.446 391 F N 0.257 120.187 119.950 -0.032 0.000 2.367 391 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 391 F C 2.356 178.186 175.800 0.049 0.000 1.094 391 F CA 0.957 58.877 58.000 -0.134 0.000 1.409 391 F CB -0.550 38.070 39.000 -0.635 0.000 1.064 391 F HN 0.202 nan 8.300 nan 0.000 0.528 392 E N -0.895 119.458 120.200 0.256 0.000 2.077 392 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 392 E C 1.882 178.623 176.600 0.235 0.000 0.989 392 E CA 1.421 57.966 56.400 0.241 0.000 0.800 392 E CB -0.434 29.399 29.700 0.223 0.000 0.746 392 E HN 0.566 nan 8.360 nan 0.000 0.452 393 W N 1.083 122.405 121.300 0.037 0.000 2.381 393 W HA -0.164 4.496 4.660 -0.000 0.000 0.301 393 W C 1.940 178.470 176.519 0.018 0.000 1.205 393 W CA 0.931 58.291 57.345 0.024 0.000 1.285 393 W CB -0.180 29.248 29.460 -0.052 0.000 1.133 393 W HN 0.075 nan 8.180 nan 0.000 0.521 394 L N 1.204 122.454 121.223 0.046 0.000 2.179 394 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 394 L C 1.829 178.610 176.870 -0.148 0.000 1.096 394 L CA 2.114 56.785 54.840 -0.282 0.000 0.779 394 L CB -1.207 40.753 42.059 -0.165 0.000 0.922 394 L HN 0.068 nan 8.230 nan 0.000 0.443 395 N N -1.617 117.160 118.700 0.128 0.000 2.120 395 N HA -0.268 4.472 4.740 -0.000 0.000 0.188 395 N C 1.784 177.359 175.510 0.108 0.000 1.024 395 N CA 1.127 54.299 53.050 0.204 0.000 0.852 395 N CB -0.229 38.404 38.487 0.244 0.000 1.003 395 N HN 0.453 nan 8.380 nan 0.000 0.424 396 H N 1.375 120.412 119.070 -0.056 0.000 2.353 396 H HA 0.007 4.563 4.556 -0.000 0.000 0.300 396 H C 1.908 177.135 175.328 -0.167 0.000 1.090 396 H CA 1.339 57.327 56.048 -0.101 0.000 1.327 396 H CB -0.102 29.585 29.762 -0.124 0.000 1.383 396 H HN 0.121 nan 8.280 nan 0.000 0.508 397 I N -0.413 119.861 120.570 -0.493 0.000 2.315 397 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 397 I C 1.427 177.512 176.117 -0.054 0.000 1.117 397 I CA 1.038 62.028 61.300 -0.517 0.000 1.404 397 I CB -0.791 36.666 38.000 -0.905 0.000 1.071 397 I HN 0.263 nan 8.210 nan 0.000 0.419 398 F N 1.099 120.939 119.950 -0.183 0.000 2.698 398 F HA 0.184 4.710 4.527 -0.000 0.000 0.295 398 F C 1.531 177.292 175.800 -0.065 0.000 1.124 398 F CA 0.043 58.000 58.000 -0.071 0.000 1.426 398 F CB -0.397 38.630 39.000 0.045 0.000 1.120 398 F HN -0.037 nan 8.300 nan 0.000 0.583 399 K N 0.000 120.462 120.400 0.103 0.000 2.780 399 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 399 K CA 0.000 56.311 56.287 0.041 0.000 0.838 399 K CB 0.000 32.535 32.500 0.058 0.000 1.064 399 K HN 0.000 nan 8.250 nan 0.000 0.543