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 3cb4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNIRNFSII AHIXXXXSTL SDRIIQICGG XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXQSVT LDYKASDGET YQLNFIDTPG HVDFSYEVSR SLAACEGALL DATA SEQUENCE VVDAGQGVEA QTLANCYTAM EMDLEVVPVL NKIDLPAADP ERVAEEIEDI DATA SEQUENCE VGIDATDAVR CSAKTGVGVQ DVLERLVRDI PPPEGDPEGP LQALIIDSWF DATA SEQUENCE DNYLGVVSLI RIKNGTLRKG DKVKVMSTGQ TYNADRLGIF TPKQVDRTEL DATA SEQUENCE KCGEVGWLVC AIKDIHGAPV GDTLTLARNP AEKALPGFKK VKPQVYAGLF DATA SEQUENCE PVSSDDYEAF RDALGKLSLN DASLFYEPES SSALGFGFRC GFLGLLHMEI DATA SEQUENCE IQERLEREYD LDLITTAPTV VYEVETTSRE VIYVDSPSKL PAVNNIYELR DATA SEQUENCE EPIAECHMLL PQAYLGNVIT LCVEKRGVQT NMVYHGNQVA LTYEIPMAEV DATA SEQUENCE VLDFFDRLKS TSRGYASLDY NFKRFQASDM VRVDVLINGE RVDALALITH DATA SEQUENCE RDNSQNRGRE LVEKMKDLIP RQQFDIAIQA AIGTHIIARS TVKQLRKNVL DATA SEQUENCE AKCYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 1.266 121.692 120.400 0.044 0.000 2.160 2 K HA -0.096 4.224 4.320 0.000 0.000 0.206 2 K C 0.443 177.110 176.600 0.112 0.000 1.047 2 K CA 1.580 57.904 56.287 0.063 0.000 0.930 2 K CB -0.396 32.125 32.500 0.035 0.000 0.720 2 K HN 0.303 nan 8.250 nan 0.000 0.450 3 N N 0.213 118.956 118.700 0.072 0.000 2.273 3 N HA 0.227 4.967 4.740 0.000 0.000 0.231 3 N C -0.518 175.124 175.510 0.220 0.000 1.134 3 N CA 0.050 53.156 53.050 0.092 0.000 0.856 3 N CB 0.384 38.733 38.487 -0.230 0.000 1.068 3 N HN 0.086 nan 8.380 nan 0.000 0.510 4 I N 0.537 121.220 120.570 0.189 0.000 2.525 4 I HA 0.414 4.584 4.170 0.000 0.000 0.301 4 I C -0.034 176.199 176.117 0.193 0.000 0.992 4 I CA -0.853 60.554 61.300 0.179 0.000 1.162 4 I CB 1.229 39.299 38.000 0.117 0.000 1.332 4 I HN -0.225 nan 8.210 nan 0.000 0.458 5 R N 4.401 125.028 120.500 0.210 0.000 2.468 5 R HA 0.346 4.686 4.340 0.000 0.000 0.302 5 R C -1.372 175.116 176.300 0.314 0.000 1.041 5 R CA -0.761 55.465 56.100 0.209 0.000 0.899 5 R CB 1.076 31.457 30.300 0.134 0.000 1.167 5 R HN 0.517 nan 8.270 nan 0.000 0.483 6 N N 4.238 123.087 118.700 0.250 0.000 2.439 6 N HA 0.325 5.065 4.740 0.000 0.000 0.249 6 N C -0.522 175.164 175.510 0.294 0.000 1.003 6 N CA -0.102 53.084 53.050 0.227 0.000 0.942 6 N CB 0.954 39.515 38.487 0.123 0.000 1.115 6 N HN 0.379 nan 8.380 nan 0.000 0.505 7 F N -0.851 119.157 119.950 0.096 0.000 2.613 7 F HA 0.696 5.223 4.527 0.000 0.000 0.310 7 F C -0.276 175.621 175.800 0.162 0.000 1.085 7 F CA -1.193 56.864 58.000 0.095 0.000 0.945 7 F CB 0.866 39.904 39.000 0.063 0.000 1.298 7 F HN 0.216 nan 8.300 nan 0.000 0.455 8 S N 1.917 117.671 115.700 0.091 0.000 2.689 8 S HA 0.853 5.323 4.470 0.000 0.000 0.306 8 S C -0.951 173.742 174.600 0.156 0.000 1.104 8 S CA -0.857 57.384 58.200 0.069 0.000 0.973 8 S CB 1.993 65.223 63.200 0.051 0.000 1.121 8 S HN 0.716 nan 8.310 nan 0.000 0.523 9 I N 1.051 121.706 120.570 0.143 0.000 2.389 9 I HA 0.412 4.582 4.170 0.000 0.000 0.288 9 I C -1.077 175.077 176.117 0.062 0.000 0.999 9 I CA -0.693 60.655 61.300 0.079 0.000 1.129 9 I CB 1.408 39.373 38.000 -0.059 0.000 1.288 9 I HN 0.535 nan 8.210 nan 0.000 0.444 10 I N 6.351 126.946 120.570 0.042 0.000 2.330 10 I HA 0.769 4.939 4.170 0.000 0.000 0.289 10 I C 0.057 176.183 176.117 0.016 0.000 1.001 10 I CA -0.153 61.161 61.300 0.023 0.000 1.193 10 I CB 1.334 39.338 38.000 0.007 0.000 1.345 10 I HN 0.658 nan 8.210 nan 0.000 0.461 11 A N 4.685 127.520 122.820 0.024 0.000 2.601 11 A HA 0.415 4.735 4.320 0.000 0.000 0.291 11 A C -0.526 177.099 177.584 0.068 0.000 1.075 11 A CA -0.544 51.515 52.037 0.037 0.000 0.671 11 A CB 1.378 20.385 19.000 0.012 0.000 1.277 11 A HN 0.759 nan 8.150 nan 0.000 0.417 12 H N 1.015 120.080 119.070 -0.009 0.000 2.292 12 H HA 0.354 4.910 4.556 0.000 0.000 0.325 12 H C 0.735 176.063 175.328 0.000 0.000 1.119 12 H CA 1.091 57.139 56.048 -0.001 0.000 1.617 12 H CB 0.136 29.898 29.762 -0.001 0.000 1.502 12 H HN 0.618 nan 8.280 nan 0.000 0.615 19 T N 0.791 115.324 114.554 -0.034 0.000 2.813 19 T HA 0.404 4.754 4.350 0.000 0.000 0.297 19 T C 1.402 176.066 174.700 -0.059 0.000 1.036 19 T CA -0.625 61.449 62.100 -0.044 0.000 1.044 19 T CB 0.362 69.201 68.868 -0.047 0.000 0.993 19 T HN 0.362 nan 8.240 nan 0.000 0.535 20 L N 1.346 122.524 121.223 -0.075 0.000 2.079 20 L HA -0.054 4.287 4.340 0.000 0.000 0.210 20 L C 2.839 179.626 176.870 -0.139 0.000 1.081 20 L CA 2.253 57.036 54.840 -0.094 0.000 0.752 20 L CB -1.176 40.826 42.059 -0.095 0.000 0.896 20 L HN 0.952 nan 8.230 nan 0.000 0.433 21 S N -0.810 114.769 115.700 -0.202 0.000 2.392 21 S HA -0.254 4.216 4.470 0.000 0.000 0.232 21 S C 1.696 176.225 174.600 -0.119 0.000 1.041 21 S CA 1.993 60.009 58.200 -0.305 0.000 1.026 21 S CB -0.466 62.557 63.200 -0.294 0.000 0.845 21 S HN 0.627 nan 8.310 nan 0.000 0.465 22 D N 0.191 120.555 120.400 -0.061 0.000 2.194 22 D HA 0.101 4.741 4.640 0.000 0.000 0.204 22 D C 2.272 178.560 176.300 -0.020 0.000 0.964 22 D CA 0.674 54.662 54.000 -0.021 0.000 0.846 22 D CB -0.183 40.607 40.800 -0.017 0.000 0.962 22 D HN 0.374 nan 8.370 nan 0.000 0.490 23 R N -0.005 120.473 120.500 -0.037 0.000 2.115 23 R HA 0.146 4.486 4.340 0.000 0.000 0.226 23 R C 2.288 178.570 176.300 -0.030 0.000 1.100 23 R CA 0.395 56.477 56.100 -0.030 0.000 0.980 23 R CB -0.164 30.113 30.300 -0.038 0.000 0.875 23 R HN 0.193 nan 8.270 nan 0.000 0.445 24 I N 0.322 120.863 120.570 -0.049 0.000 2.226 24 I HA -0.295 3.875 4.170 0.000 0.000 0.245 24 I C 1.925 178.050 176.117 0.014 0.000 1.100 24 I CA 1.425 62.701 61.300 -0.041 0.000 1.374 24 I CB -0.237 37.730 38.000 -0.055 0.000 1.057 24 I HN 0.125 nan 8.210 nan 0.000 0.413 25 I N 0.183 120.772 120.570 0.031 0.000 2.226 25 I HA -0.312 3.858 4.170 0.000 0.000 0.245 25 I C 2.563 178.713 176.117 0.054 0.000 1.100 25 I CA 1.404 62.742 61.300 0.065 0.000 1.374 25 I CB -0.359 37.684 38.000 0.073 0.000 1.057 25 I HN 0.283 nan 8.210 nan 0.000 0.413 26 Q N 0.484 120.304 119.800 0.033 0.000 2.170 26 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 26 Q C 2.181 178.205 176.000 0.041 0.000 0.976 26 Q CA 1.527 57.348 55.803 0.031 0.000 0.858 26 Q CB -0.067 28.680 28.738 0.016 0.000 0.907 26 Q HN 0.708 nan 8.270 nan 0.000 0.433 27 I N -3.668 116.928 120.570 0.044 0.000 3.728 27 I HA 0.087 4.257 4.170 0.000 0.000 0.307 27 I C 0.878 177.065 176.117 0.117 0.000 1.276 27 I CA -0.190 61.152 61.300 0.069 0.000 1.285 27 I CB 0.123 38.154 38.000 0.051 0.000 1.038 27 I HN 0.062 nan 8.210 nan 0.000 0.445 28 C N 1.109 120.475 119.300 0.110 0.000 3.036 28 C HA 0.618 5.078 4.460 0.000 0.000 0.227 28 C C 2.547 177.601 174.990 0.106 0.000 2.998 28 C CA 0.380 59.482 59.018 0.141 0.000 1.926 28 C CB -0.024 27.813 27.740 0.162 0.000 3.074 28 C HN 0.541 nan 8.230 nan 0.000 0.408 29 G N 0.319 109.184 108.800 0.108 0.000 3.331 29 G HA2 0.175 4.135 3.960 0.000 0.000 0.259 29 G HA3 0.175 4.135 3.960 0.000 0.000 0.259 29 G C 0.514 175.456 174.900 0.070 0.000 1.004 29 G CA 1.744 46.897 45.100 0.089 0.000 0.753 29 G HN 1.470 nan 8.290 nan 0.000 1.125 58 S N -0.053 115.345 115.700 -0.504 0.000 2.543 58 S HA 0.723 5.193 4.470 0.000 0.000 0.273 58 S C -1.096 173.359 174.600 -0.241 0.000 1.152 58 S CA -0.426 57.480 58.200 -0.490 0.000 0.910 58 S CB 2.153 65.224 63.200 -0.215 0.000 1.105 58 S HN 0.041 nan 8.310 nan 0.000 0.465 59 V N 2.249 122.027 119.914 -0.226 0.000 2.709 59 V HA 0.654 4.774 4.120 0.000 0.000 0.308 59 V C -0.349 175.811 176.094 0.110 0.000 1.062 59 V CA -0.638 61.695 62.300 0.054 0.000 0.901 59 V CB 2.114 34.045 31.823 0.181 0.000 1.003 59 V HN 0.976 nan 8.190 nan 0.000 0.425 60 T N 6.066 120.711 114.554 0.151 0.000 2.788 60 T HA 0.733 5.083 4.350 0.000 0.000 0.296 60 T C -0.468 174.325 174.700 0.154 0.000 1.009 60 T CA -0.170 62.016 62.100 0.143 0.000 0.949 60 T CB 0.478 69.413 68.868 0.112 0.000 0.946 60 T HN 0.389 nan 8.240 nan 0.000 0.453 61 L N 2.388 123.719 121.223 0.180 0.000 2.341 61 L HA 0.602 4.942 4.340 0.000 0.000 0.267 61 L C -0.346 176.635 176.870 0.186 0.000 1.009 61 L CA -1.201 53.747 54.840 0.179 0.000 0.819 61 L CB 1.826 44.005 42.059 0.200 0.000 1.323 61 L HN 0.408 nan 8.230 nan 0.000 0.425 62 D N 0.817 121.317 120.400 0.167 0.000 2.232 62 D HA 0.258 4.898 4.640 0.000 0.000 0.242 62 D C -1.415 175.029 176.300 0.240 0.000 1.093 62 D CA 0.062 54.163 54.000 0.168 0.000 0.845 62 D CB 1.806 42.667 40.800 0.102 0.000 1.124 62 D HN 0.247 nan 8.370 nan 0.000 0.467 63 Y N 1.955 122.332 120.300 0.129 0.000 2.332 63 Y HA 0.228 4.778 4.550 0.000 0.000 0.326 63 Y C -0.362 175.631 175.900 0.155 0.000 0.978 63 Y CA -0.881 57.294 58.100 0.126 0.000 1.205 63 Y CB 0.956 39.486 38.460 0.117 0.000 1.131 63 Y HN 0.052 nan 8.280 nan 0.000 0.462 64 K N 5.276 125.419 120.400 -0.428 0.000 2.363 64 K HA 0.493 4.813 4.320 0.000 0.000 0.289 64 K C -0.095 176.000 176.600 -0.842 0.000 1.063 64 K CA -0.057 55.968 56.287 -0.437 0.000 0.967 64 K CB 0.386 32.743 32.500 -0.237 0.000 0.987 64 K HN 0.767 nan 8.250 nan 0.000 0.473 65 A N 1.882 124.429 122.820 -0.456 0.000 2.287 65 A HA 0.098 4.418 4.320 0.000 0.000 0.273 65 A C 1.221 178.742 177.584 -0.104 0.000 1.091 65 A CA -0.242 51.636 52.037 -0.265 0.000 0.817 65 A CB 0.486 19.587 19.000 0.168 0.000 1.069 65 A HN 0.808 nan 8.150 nan 0.000 0.492 66 S N -0.267 115.424 115.700 -0.014 0.000 2.500 66 S HA -0.153 4.317 4.470 0.000 0.000 0.239 66 S C 0.796 175.405 174.600 0.016 0.000 0.989 66 S CA 1.356 59.559 58.200 0.005 0.000 0.951 66 S CB -0.553 62.667 63.200 0.033 0.000 0.759 66 S HN 0.823 nan 8.310 nan 0.000 0.523 67 D N 0.381 120.806 120.400 0.042 0.000 2.363 67 D HA 0.251 4.891 4.640 0.000 0.000 0.220 67 D C 1.459 177.771 176.300 0.021 0.000 0.994 67 D CA 0.670 54.698 54.000 0.047 0.000 0.890 67 D CB -0.738 40.115 40.800 0.089 0.000 0.906 67 D HN 0.558 nan 8.370 nan 0.000 0.530 68 G N -0.510 108.289 108.800 -0.003 0.000 2.176 68 G HA2 -0.275 3.685 3.960 0.000 0.000 0.232 68 G HA3 -0.275 3.685 3.960 0.000 0.000 0.232 68 G C 0.005 174.869 174.900 -0.059 0.000 0.986 68 G CA 0.074 45.154 45.100 -0.034 0.000 0.643 68 G HN 0.503 nan 8.290 nan 0.000 0.522 69 E N 0.059 120.222 120.200 -0.061 0.000 2.232 69 E HA 0.645 4.995 4.350 0.000 0.000 0.264 69 E C -0.391 176.072 176.600 -0.229 0.000 0.973 69 E CA -0.407 55.895 56.400 -0.162 0.000 0.849 69 E CB 1.131 30.692 29.700 -0.232 0.000 1.198 69 E HN 0.062 nan 8.360 nan 0.000 0.407 70 T N 2.204 116.585 114.554 -0.289 0.000 2.767 70 T HA 0.313 4.663 4.350 0.000 0.000 0.288 70 T C -1.222 173.287 174.700 -0.319 0.000 0.963 70 T CA -0.220 61.756 62.100 -0.207 0.000 1.019 70 T CB 0.044 68.846 68.868 -0.111 0.000 0.923 70 T HN 0.232 nan 8.240 nan 0.000 0.468 71 Y N 1.998 122.323 120.300 0.041 0.000 2.341 71 Y HA 0.351 4.901 4.550 0.000 0.000 0.337 71 Y C 0.700 176.674 175.900 0.123 0.000 1.014 71 Y CA -0.941 57.215 58.100 0.093 0.000 1.111 71 Y CB 1.313 39.856 38.460 0.137 0.000 1.194 71 Y HN 0.503 nan 8.280 nan 0.000 0.462 72 Q N 4.658 124.593 119.800 0.226 0.000 2.344 72 Q HA 0.330 4.670 4.340 0.000 0.000 0.253 72 Q C -1.462 174.682 176.000 0.241 0.000 1.050 72 Q CA -0.266 55.651 55.803 0.190 0.000 0.912 72 Q CB 0.266 29.076 28.738 0.121 0.000 1.258 72 Q HN 0.706 nan 8.270 nan 0.000 0.443 73 L N 4.480 125.866 121.223 0.271 0.000 2.260 73 L HA 0.368 4.708 4.340 0.000 0.000 0.289 73 L C -0.194 176.861 176.870 0.308 0.000 1.057 73 L CA -0.578 54.473 54.840 0.351 0.000 0.811 73 L CB 0.737 43.035 42.059 0.398 0.000 1.184 73 L HN 0.551 nan 8.230 nan 0.000 0.429 74 N N 4.684 123.550 118.700 0.276 0.000 2.546 74 N HA 0.222 4.962 4.740 0.000 0.000 0.238 74 N C -0.973 174.520 175.510 -0.029 0.000 0.984 74 N CA -0.213 52.914 53.050 0.128 0.000 0.935 74 N CB 1.426 39.970 38.487 0.094 0.000 1.122 74 N HN 0.436 nan 8.380 nan 0.000 0.510 75 F N 3.171 122.941 119.950 -0.300 0.000 2.405 75 F HA 0.564 5.091 4.527 0.000 0.000 0.355 75 F C -0.742 174.850 175.800 -0.347 0.000 1.121 75 F CA -0.938 56.652 58.000 -0.684 0.000 1.112 75 F CB 0.560 39.119 39.000 -0.735 0.000 1.126 75 F HN 0.169 nan 8.300 nan 0.000 0.481 76 I N 5.350 125.602 120.570 -0.530 0.000 2.354 76 I HA 0.196 4.366 4.170 0.000 0.000 0.292 76 I C -0.181 175.661 176.117 -0.458 0.000 0.989 76 I CA -0.500 60.479 61.300 -0.535 0.000 1.188 76 I CB 1.137 39.000 38.000 -0.228 0.000 1.342 76 I HN 0.573 nan 8.210 nan 0.000 0.457 77 D N 3.797 123.864 120.400 -0.554 0.000 2.399 77 D HA 0.209 4.849 4.640 0.000 0.000 0.241 77 D C -0.647 175.602 176.300 -0.085 0.000 1.133 77 D CA 0.395 54.288 54.000 -0.179 0.000 0.890 77 D CB 0.821 41.493 40.800 -0.214 0.000 1.201 77 D HN 0.469 nan 8.370 nan 0.000 0.432 78 T N 4.858 119.413 114.554 0.002 0.000 3.038 78 T HA 0.308 4.658 4.350 0.000 0.000 0.344 78 T C -2.383 172.318 174.700 0.002 0.000 1.054 78 T CA -1.080 61.016 62.100 -0.008 0.000 1.092 78 T CB 1.447 70.325 68.868 0.017 0.000 1.031 78 T HN 0.299 nan 8.240 nan 0.000 0.482 79 P HA 0.090 nan 4.420 nan 0.000 0.266 79 P C 0.893 178.242 177.300 0.082 0.000 1.180 79 P CA 0.091 63.203 63.100 0.019 0.000 0.765 79 P CB 0.535 32.227 31.700 -0.013 0.000 0.806 80 G N 0.159 109.021 108.800 0.103 0.000 3.448 80 G HA2 0.054 4.014 3.960 0.000 0.000 0.261 80 G HA3 0.054 4.014 3.960 0.000 0.000 0.261 80 G C 0.047 175.014 174.900 0.111 0.000 1.173 80 G CA 0.224 45.377 45.100 0.089 0.000 0.835 80 G HN 0.571 nan 8.290 nan 0.000 0.534 81 H N -0.936 118.188 119.070 0.090 0.000 2.679 81 H HA 0.392 4.948 4.556 0.000 0.000 0.367 81 H C 1.013 176.306 175.328 -0.058 0.000 1.162 81 H CA -0.650 55.402 56.048 0.007 0.000 1.181 81 H CB 2.329 32.075 29.762 -0.027 0.000 1.693 81 H HN -0.055 nan 8.280 nan 0.000 0.538 82 V N -0.111 119.617 119.914 -0.309 0.000 3.649 82 V HA 0.061 4.181 4.120 0.000 0.000 0.275 82 V C 0.973 176.956 176.094 -0.185 0.000 1.281 82 V CA 0.641 62.813 62.300 -0.214 0.000 1.143 82 V CB 0.021 31.662 31.823 -0.304 0.000 0.892 82 V HN 0.639 nan 8.190 nan 0.000 0.441 83 D N 1.634 121.946 120.400 -0.146 0.000 2.178 83 D HA -0.000 4.640 4.640 0.000 0.000 0.202 83 D C 1.104 177.117 176.300 -0.479 0.000 0.974 83 D CA 1.400 55.145 54.000 -0.426 0.000 0.841 83 D CB -0.192 40.173 40.800 -0.724 0.000 0.953 83 D HN 0.654 nan 8.370 nan 0.000 0.478 84 F N -0.191 119.768 119.950 0.016 0.000 2.819 84 F HA 0.279 4.806 4.527 0.000 0.000 0.294 84 F C 2.031 177.835 175.800 0.008 0.000 1.166 84 F CA -0.427 57.565 58.000 -0.012 0.000 1.374 84 F CB 0.168 39.148 39.000 -0.032 0.000 0.956 84 F HN -0.250 nan 8.300 nan 0.000 0.509 85 S N 0.534 116.290 115.700 0.093 0.000 2.368 85 S HA -0.317 4.153 4.470 0.000 0.000 0.226 85 S C 2.113 176.780 174.600 0.111 0.000 1.044 85 S CA 1.938 60.182 58.200 0.073 0.000 1.062 85 S CB -0.381 62.842 63.200 0.037 0.000 0.931 85 S HN 0.632 nan 8.310 nan 0.000 0.440 86 Y N 1.916 122.228 120.300 0.019 0.000 2.145 86 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 86 Y C 2.168 178.084 175.900 0.027 0.000 1.145 86 Y CA 2.135 60.241 58.100 0.010 0.000 1.148 86 Y CB -0.602 37.846 38.460 -0.021 0.000 0.981 86 Y HN 0.365 nan 8.280 nan 0.000 0.507 87 E N -0.650 119.536 120.200 -0.024 0.000 2.085 87 E HA -0.213 4.137 4.350 0.000 0.000 0.194 87 E C 2.243 178.771 176.600 -0.120 0.000 0.994 87 E CA 1.738 58.074 56.400 -0.107 0.000 0.801 87 E CB -0.292 29.420 29.700 0.021 0.000 0.743 87 E HN 0.358 nan 8.360 nan 0.000 0.453 88 V N 1.446 121.338 119.914 -0.036 0.000 2.295 88 V HA -0.284 3.836 4.120 0.000 0.000 0.246 88 V C 2.552 178.607 176.094 -0.064 0.000 1.049 88 V CA 2.053 64.336 62.300 -0.028 0.000 1.024 88 V CB -0.699 31.136 31.823 0.021 0.000 0.648 88 V HN 0.385 nan 8.190 nan 0.000 0.447 89 S N 0.440 116.091 115.700 -0.082 0.000 2.400 89 S HA -0.229 4.241 4.470 0.000 0.000 0.232 89 S C 2.031 176.561 174.600 -0.118 0.000 1.025 89 S CA 1.035 59.189 58.200 -0.077 0.000 0.993 89 S CB -0.435 62.737 63.200 -0.046 0.000 0.808 89 S HN 0.475 nan 8.310 nan 0.000 0.478 90 R N 1.622 121.987 120.500 -0.225 0.000 2.092 90 R HA 0.163 4.503 4.340 0.000 0.000 0.231 90 R C 2.616 178.861 176.300 -0.093 0.000 1.119 90 R CA 1.370 57.356 56.100 -0.191 0.000 0.970 90 R CB -1.522 28.599 30.300 -0.299 0.000 0.864 90 R HN 0.533 nan 8.270 nan 0.000 0.440 91 S N 1.469 117.117 115.700 -0.087 0.000 2.383 91 S HA 0.017 4.487 4.470 0.000 0.000 0.227 91 S C 2.113 176.694 174.600 -0.031 0.000 1.026 91 S CA 0.730 58.896 58.200 -0.056 0.000 0.981 91 S CB -0.135 63.026 63.200 -0.065 0.000 0.818 91 S HN 0.175 nan 8.310 nan 0.000 0.472 92 L N 1.100 122.308 121.223 -0.025 0.000 2.156 92 L HA -0.030 4.310 4.340 0.000 0.000 0.208 92 L C 2.684 179.560 176.870 0.010 0.000 1.095 92 L CA 0.933 55.774 54.840 0.002 0.000 0.770 92 L CB -0.576 41.486 42.059 0.006 0.000 0.914 92 L HN 0.316 nan 8.230 nan 0.000 0.439 93 A N 0.055 122.873 122.820 -0.003 0.000 2.015 93 A HA -0.066 4.254 4.320 0.000 0.000 0.219 93 A C 2.269 179.863 177.584 0.018 0.000 1.163 93 A CA 1.426 53.469 52.037 0.010 0.000 0.646 93 A CB -0.479 18.523 19.000 0.004 0.000 0.806 93 A HN 0.366 nan 8.150 nan 0.000 0.448 94 A N -1.926 120.901 122.820 0.011 0.000 2.259 94 A HA 0.366 4.686 4.320 0.000 0.000 0.208 94 A C 0.548 178.151 177.584 0.032 0.000 1.201 94 A CA 0.321 52.369 52.037 0.018 0.000 0.824 94 A CB -0.778 18.226 19.000 0.007 0.000 0.838 94 A HN 0.463 nan 8.150 nan 0.000 0.485 95 C N -2.014 117.311 119.300 0.042 0.000 2.707 95 C HA 0.582 5.042 4.460 0.000 0.000 0.313 95 C C 1.056 176.091 174.990 0.075 0.000 1.209 95 C CA -0.428 58.631 59.018 0.069 0.000 1.635 95 C CB 1.836 29.621 27.740 0.075 0.000 2.206 95 C HN 0.622 nan 8.230 nan 0.000 0.485 96 E N 0.246 120.504 120.200 0.096 0.000 2.364 96 E HA 0.310 4.660 4.350 0.000 0.000 0.196 96 E C 0.905 177.554 176.600 0.082 0.000 0.990 96 E CA 0.555 57.003 56.400 0.080 0.000 0.886 96 E CB 0.417 30.163 29.700 0.077 0.000 0.866 96 E HN 0.878 nan 8.360 nan 0.000 0.493 97 G N -0.853 108.017 108.800 0.117 0.000 2.827 97 G HA2 0.764 4.724 3.960 0.000 0.000 0.296 97 G HA3 0.764 4.724 3.960 0.000 0.000 0.296 97 G C -1.537 173.461 174.900 0.164 0.000 1.362 97 G CA -0.289 44.878 45.100 0.112 0.000 0.809 97 G HN 0.122 nan 8.290 nan 0.000 0.522 98 A N -0.612 122.293 122.820 0.142 0.000 2.547 98 A HA 0.677 4.997 4.320 0.000 0.000 0.297 98 A C -1.156 176.504 177.584 0.128 0.000 1.056 98 A CA -0.530 51.610 52.037 0.172 0.000 0.688 98 A CB 1.178 20.242 19.000 0.106 0.000 1.282 98 A HN 0.716 nan 8.150 nan 0.000 0.400 99 L N 2.317 123.643 121.223 0.172 0.000 2.278 99 L HA 0.327 4.667 4.340 0.000 0.000 0.287 99 L C -0.483 176.413 176.870 0.043 0.000 1.072 99 L CA -0.638 54.245 54.840 0.071 0.000 0.819 99 L CB 1.144 43.243 42.059 0.068 0.000 1.176 99 L HN 0.696 nan 8.230 nan 0.000 0.435 100 L N 6.022 127.254 121.223 0.014 0.000 2.268 100 L HA 0.308 4.648 4.340 0.000 0.000 0.289 100 L C -0.310 176.556 176.870 -0.007 0.000 1.064 100 L CA 0.026 54.869 54.840 0.004 0.000 0.824 100 L CB 1.088 43.146 42.059 -0.002 0.000 1.202 100 L HN 0.230 nan 8.230 nan 0.000 0.433 101 V N 6.137 126.048 119.914 -0.006 0.000 2.383 101 V HA 0.455 4.575 4.120 0.000 0.000 0.275 101 V C -0.155 175.937 176.094 -0.003 0.000 1.036 101 V CA -0.581 61.712 62.300 -0.012 0.000 0.889 101 V CB 1.410 33.221 31.823 -0.019 0.000 0.985 101 V HN 0.489 nan 8.190 nan 0.000 0.459 102 V N 3.460 123.370 119.914 -0.007 0.000 2.444 102 V HA 0.342 4.462 4.120 0.000 0.000 0.294 102 V C -0.181 175.912 176.094 -0.001 0.000 1.022 102 V CA -0.762 61.537 62.300 -0.003 0.000 0.850 102 V CB 1.886 33.704 31.823 -0.009 0.000 0.992 102 V HN 0.857 nan 8.190 nan 0.000 0.426 103 D N 3.795 124.199 120.400 0.006 0.000 2.412 103 D HA 0.172 4.812 4.640 0.000 0.000 0.257 103 D C 1.114 177.416 176.300 0.002 0.000 1.217 103 D CA 0.442 54.446 54.000 0.007 0.000 0.897 103 D CB 1.849 42.660 40.800 0.017 0.000 1.132 103 D HN 0.703 nan 8.370 nan 0.000 0.493 104 A N 3.221 126.041 122.820 0.000 0.000 2.225 104 A HA 0.050 4.370 4.320 0.000 0.000 0.215 104 A C 1.690 179.277 177.584 0.004 0.000 1.164 104 A CA 1.153 53.190 52.037 0.000 0.000 0.710 104 A CB -0.007 18.992 19.000 -0.002 0.000 0.780 104 A HN 0.587 nan 8.150 nan 0.000 0.473 105 G N -2.528 106.276 108.800 0.006 0.000 3.393 105 G HA2 0.340 4.300 3.960 0.000 0.000 0.255 105 G HA3 0.340 4.300 3.960 0.000 0.000 0.255 105 G C 0.999 175.907 174.900 0.013 0.000 1.097 105 G CA 0.106 45.212 45.100 0.010 0.000 0.780 105 G HN 0.308 nan 8.290 nan 0.000 0.540 106 Q N -0.852 118.954 119.800 0.009 0.000 2.546 106 Q HA 0.306 4.646 4.340 0.000 0.000 0.226 106 Q C 1.111 177.111 176.000 0.000 0.000 0.769 106 Q CA 0.949 56.755 55.803 0.005 0.000 0.954 106 Q CB 1.464 30.200 28.738 -0.003 0.000 1.319 106 Q HN 0.557 nan 8.270 nan 0.000 0.534 107 G N 0.789 109.586 108.800 -0.005 0.000 2.500 107 G HA2 -0.172 3.788 3.960 0.000 0.000 0.209 107 G HA3 -0.172 3.788 3.960 0.000 0.000 0.209 107 G C -1.183 173.701 174.900 -0.026 0.000 1.283 107 G CA -0.259 44.835 45.100 -0.010 0.000 0.960 107 G HN 0.232 nan 8.290 nan 0.000 0.528 108 V N 1.632 121.527 119.914 -0.030 0.000 2.612 108 V HA 0.792 4.912 4.120 0.000 0.000 0.301 108 V C 0.124 176.185 176.094 -0.055 0.000 1.046 108 V CA 0.432 62.706 62.300 -0.044 0.000 0.946 108 V CB 1.361 33.158 31.823 -0.043 0.000 1.003 108 V HN 1.118 nan 8.190 nan 0.000 0.459 109 E N 4.461 124.617 120.200 -0.075 0.000 2.393 109 E HA 0.592 4.942 4.350 0.000 0.000 0.273 109 E C 0.456 177.020 176.600 -0.060 0.000 0.918 109 E CA -0.326 56.028 56.400 -0.076 0.000 0.773 109 E CB 2.000 31.611 29.700 -0.149 0.000 1.275 109 E HN 0.608 nan 8.360 nan 0.000 0.451 110 A N 1.569 124.375 122.820 -0.023 0.000 1.958 110 A HA -0.292 4.028 4.320 0.000 0.000 0.221 110 A C 2.098 179.645 177.584 -0.062 0.000 1.178 110 A CA 2.311 54.341 52.037 -0.013 0.000 0.642 110 A CB -0.778 18.259 19.000 0.062 0.000 0.816 110 A HN 0.712 nan 8.150 nan 0.000 0.453 111 Q N -0.133 119.648 119.800 -0.033 0.000 2.311 111 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 111 Q C 1.582 177.545 176.000 -0.062 0.000 0.954 111 Q CA 1.896 57.668 55.803 -0.052 0.000 0.885 111 Q CB -1.416 27.336 28.738 0.023 0.000 0.963 111 Q HN 0.684 nan 8.270 nan 0.000 0.471 112 T N -2.237 112.284 114.554 -0.055 0.000 3.100 112 T HA 0.211 4.561 4.350 0.000 0.000 0.253 112 T C 1.777 176.367 174.700 -0.183 0.000 1.118 112 T CA 0.020 62.077 62.100 -0.071 0.000 1.058 112 T CB -0.088 68.765 68.868 -0.024 0.000 0.953 112 T HN 0.197 nan 8.240 nan 0.000 0.515 113 L N 0.220 121.272 121.223 -0.287 0.000 2.253 113 L HA 0.373 4.714 4.340 0.000 0.000 0.205 113 L C 3.230 179.548 176.870 -0.920 0.000 1.078 113 L CA 0.698 55.166 54.840 -0.619 0.000 0.805 113 L CB -0.659 41.074 42.059 -0.542 0.000 0.963 113 L HN 0.308 nan 8.230 nan 0.000 0.459 114 A N 1.129 123.639 122.820 -0.516 0.000 1.873 114 A HA -0.257 4.063 4.320 0.000 0.000 0.218 114 A C 1.955 179.394 177.584 -0.242 0.000 1.193 114 A CA 2.427 54.257 52.037 -0.345 0.000 0.629 114 A CB -0.743 18.140 19.000 -0.195 0.000 0.826 114 A HN 0.449 nan 8.150 nan 0.000 0.447 115 N N -0.892 117.696 118.700 -0.187 0.000 2.309 115 N HA -0.114 4.626 4.740 0.000 0.000 0.182 115 N C 1.497 176.947 175.510 -0.100 0.000 1.018 115 N CA 1.259 54.248 53.050 -0.101 0.000 0.876 115 N CB -0.867 37.583 38.487 -0.062 0.000 0.972 115 N HN 0.548 nan 8.380 nan 0.000 0.434 116 C N -0.121 119.060 119.300 -0.199 0.000 2.457 116 C HA -0.017 4.443 4.460 0.000 0.000 0.278 116 C C 2.191 177.182 174.990 0.001 0.000 1.309 116 C CA 0.294 59.231 59.018 -0.134 0.000 1.735 116 C CB -1.111 26.501 27.740 -0.213 0.000 1.992 116 C HN 0.515 nan 8.230 nan 0.000 0.493 117 Y N 0.622 120.904 120.300 -0.031 0.000 2.337 117 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 117 Y C 2.814 178.704 175.900 -0.016 0.000 1.123 117 Y CA 1.192 59.273 58.100 -0.032 0.000 1.201 117 Y CB -0.581 37.842 38.460 -0.061 0.000 1.011 117 Y HN 0.442 nan 8.280 nan 0.000 0.545 118 T N -2.013 112.608 114.554 0.112 0.000 2.904 118 T HA -0.022 4.328 4.350 0.000 0.000 0.267 118 T C 2.024 176.759 174.700 0.058 0.000 1.059 118 T CA 0.720 62.863 62.100 0.072 0.000 1.137 118 T CB -0.406 68.487 68.868 0.042 0.000 0.879 118 T HN 0.305 nan 8.240 nan 0.000 0.467 119 A N 1.716 124.566 122.820 0.049 0.000 1.930 119 A HA 0.169 4.489 4.320 0.000 0.000 0.217 119 A C 2.433 180.051 177.584 0.058 0.000 1.175 119 A CA 1.369 53.434 52.037 0.047 0.000 0.627 119 A CB -0.708 18.316 19.000 0.039 0.000 0.815 119 A HN 0.540 nan 8.150 nan 0.000 0.443 120 M N -1.228 118.418 119.600 0.076 0.000 2.288 120 M HA -0.060 4.420 4.480 0.000 0.000 0.266 120 M C 1.948 178.283 176.300 0.058 0.000 1.072 120 M CA 1.109 56.452 55.300 0.071 0.000 1.132 120 M CB -0.333 32.322 32.600 0.092 0.000 1.386 120 M HN 0.454 nan 8.290 nan 0.000 0.432 121 E N 0.681 120.919 120.200 0.063 0.000 2.051 121 E HA -0.077 4.273 4.350 0.000 0.000 0.192 121 E C 0.486 177.113 176.600 0.045 0.000 0.991 121 E CA 0.778 57.208 56.400 0.050 0.000 0.799 121 E CB -0.059 29.675 29.700 0.055 0.000 0.748 121 E HN 0.452 nan 8.360 nan 0.000 0.449 122 M N 1.289 120.918 119.600 0.047 0.000 2.240 122 M HA 0.019 4.499 4.480 0.000 0.000 0.333 122 M C 0.110 176.435 176.300 0.042 0.000 1.110 122 M CA 0.131 55.457 55.300 0.043 0.000 1.173 122 M CB 0.520 33.145 32.600 0.042 0.000 1.458 122 M HN -0.189 nan 8.290 nan 0.000 0.458 123 D N 3.480 123.903 120.400 0.039 0.000 2.600 123 D HA 0.228 4.868 4.640 0.000 0.000 0.226 123 D C -0.928 175.395 176.300 0.039 0.000 1.119 123 D CA 0.333 54.355 54.000 0.037 0.000 1.051 123 D CB -0.073 40.746 40.800 0.033 0.000 1.106 123 D HN 0.350 nan 8.370 nan 0.000 0.491 124 L N 1.498 122.746 121.223 0.043 0.000 2.322 124 L HA 0.262 4.602 4.340 0.000 0.000 0.281 124 L C 0.737 177.632 176.870 0.042 0.000 1.014 124 L CA -0.842 54.026 54.840 0.047 0.000 0.815 124 L CB 2.101 44.192 42.059 0.054 0.000 1.247 124 L HN -0.101 nan 8.230 nan 0.000 0.421 125 E N 2.822 123.045 120.200 0.039 0.000 2.159 125 E HA 0.097 4.447 4.350 0.000 0.000 0.272 125 E C -0.722 175.895 176.600 0.028 0.000 1.138 125 E CA -0.083 56.333 56.400 0.026 0.000 0.915 125 E CB 1.215 30.923 29.700 0.013 0.000 1.028 125 E HN 0.201 nan 8.360 nan 0.000 0.423 126 V N 5.138 125.067 119.914 0.026 0.000 2.368 126 V HA 0.077 4.197 4.120 0.000 0.000 0.266 126 V C 0.311 176.409 176.094 0.006 0.000 1.045 126 V CA -0.534 61.781 62.300 0.025 0.000 0.899 126 V CB 1.222 33.064 31.823 0.031 0.000 1.006 126 V HN 0.279 nan 8.190 nan 0.000 0.470 127 V N 9.107 129.017 119.914 -0.006 0.000 2.348 127 V HA 0.305 4.425 4.120 0.000 0.000 0.270 127 V C -1.899 174.179 176.094 -0.026 0.000 1.037 127 V CA -1.705 60.577 62.300 -0.031 0.000 0.872 127 V CB 1.385 33.167 31.823 -0.069 0.000 1.002 127 V HN 0.707 nan 8.190 nan 0.000 0.464 128 P HA 0.315 nan 4.420 nan 0.000 0.275 128 P C -0.916 176.366 177.300 -0.031 0.000 1.227 128 P CA -0.138 62.950 63.100 -0.020 0.000 0.781 128 P CB 1.652 33.343 31.700 -0.013 0.000 0.906 129 V N 4.338 124.234 119.914 -0.029 0.000 2.569 129 V HA 0.261 4.381 4.120 0.000 0.000 0.301 129 V C 0.157 176.234 176.094 -0.027 0.000 1.044 129 V CA -0.613 61.665 62.300 -0.036 0.000 0.874 129 V CB 1.852 33.646 31.823 -0.048 0.000 1.002 129 V HN 0.365 nan 8.190 nan 0.000 0.424 130 L N 4.557 125.765 121.223 -0.025 0.000 2.261 130 L HA 0.459 4.799 4.340 0.000 0.000 0.289 130 L C 0.300 177.158 176.870 -0.020 0.000 1.059 130 L CA 0.203 55.032 54.840 -0.019 0.000 0.816 130 L CB 0.486 42.535 42.059 -0.015 0.000 1.191 130 L HN 0.660 nan 8.230 nan 0.000 0.431 131 N N 2.884 121.574 118.700 -0.017 0.000 2.466 131 N HA 0.275 5.015 4.740 0.000 0.000 0.294 131 N C -0.573 174.930 175.510 -0.011 0.000 1.129 131 N CA -0.682 52.357 53.050 -0.017 0.000 0.931 131 N CB 0.635 39.111 38.487 -0.018 0.000 1.193 131 N HN 0.419 nan 8.380 nan 0.000 0.500 132 K N 1.442 121.835 120.400 -0.012 0.000 3.181 132 K HA -0.151 4.169 4.320 0.000 0.000 0.269 132 K C 0.597 177.194 176.600 -0.005 0.000 1.097 132 K CA 0.331 56.613 56.287 -0.007 0.000 0.783 132 K CB -1.812 30.686 32.500 -0.003 0.000 1.267 132 K HN 0.584 nan 8.250 nan 0.000 0.484 133 I N -2.950 117.616 120.570 -0.007 0.000 3.176 133 I HA -0.087 4.083 4.170 0.000 0.000 0.275 133 I C 1.305 177.419 176.117 -0.004 0.000 1.298 133 I CA 1.006 62.302 61.300 -0.006 0.000 1.445 133 I CB -0.012 37.983 38.000 -0.008 0.000 1.075 133 I HN 0.009 nan 8.210 nan 0.000 0.482 134 D N 1.326 121.724 120.400 -0.004 0.000 2.162 134 D HA 0.144 4.784 4.640 0.000 0.000 0.203 134 D C 1.194 177.494 176.300 -0.001 0.000 0.967 134 D CA 0.619 54.617 54.000 -0.003 0.000 0.840 134 D CB -0.076 40.722 40.800 -0.004 0.000 0.972 134 D HN 0.318 nan 8.370 nan 0.000 0.482 135 L N 2.003 123.225 121.223 -0.000 0.000 2.503 135 L HA -0.003 4.337 4.340 0.000 0.000 0.287 135 L C -0.788 176.084 176.870 0.003 0.000 1.252 135 L CA -0.934 53.907 54.840 0.002 0.000 0.835 135 L CB -0.112 41.949 42.059 0.003 0.000 1.099 135 L HN 0.010 nan 8.230 nan 0.000 0.516 136 P HA -0.168 nan 4.420 nan 0.000 0.215 136 P C 0.681 177.985 177.300 0.006 0.000 1.157 136 P CA 1.412 64.515 63.100 0.005 0.000 0.868 136 P CB 0.138 31.841 31.700 0.006 0.000 0.788 137 A N -0.603 122.222 122.820 0.008 0.000 2.359 137 A HA 0.462 4.783 4.320 0.000 0.000 0.240 137 A C 1.038 178.628 177.584 0.010 0.000 1.306 137 A CA -0.068 51.975 52.037 0.011 0.000 0.898 137 A CB -1.154 17.855 19.000 0.014 0.000 0.956 137 A HN 0.258 nan 8.150 nan 0.000 0.497 138 A N 0.220 123.044 122.820 0.007 0.000 2.450 138 A HA 0.452 4.772 4.320 0.000 0.000 0.255 138 A C -0.135 177.453 177.584 0.005 0.000 1.096 138 A CA -0.004 52.036 52.037 0.005 0.000 0.778 138 A CB 0.117 19.118 19.000 0.002 0.000 1.031 138 A HN 0.229 nan 8.150 nan 0.000 0.494 139 D N 3.358 123.762 120.400 0.006 0.000 2.621 139 D HA 0.329 4.969 4.640 0.000 0.000 0.274 139 D C -2.166 174.137 176.300 0.005 0.000 1.215 139 D CA -1.437 52.567 54.000 0.006 0.000 0.810 139 D CB 1.156 41.962 40.800 0.010 0.000 1.248 139 D HN 0.150 nan 8.370 nan 0.000 0.517 140 P HA -0.085 nan 4.420 nan 0.000 0.214 140 P C 1.075 178.376 177.300 0.001 0.000 1.162 140 P CA 1.072 64.172 63.100 -0.000 0.000 0.879 140 P CB 0.685 32.384 31.700 -0.002 0.000 0.786 141 E N -0.742 119.460 120.200 0.003 0.000 2.085 141 E HA -0.178 4.173 4.350 0.000 0.000 0.194 141 E C 2.246 178.850 176.600 0.007 0.000 0.994 141 E CA 0.939 57.342 56.400 0.004 0.000 0.801 141 E CB -0.563 29.140 29.700 0.005 0.000 0.743 141 E HN 0.014 nan 8.360 nan 0.000 0.453 142 R N 0.558 121.064 120.500 0.009 0.000 2.092 142 R HA -0.057 4.283 4.340 0.000 0.000 0.231 142 R C 1.923 178.230 176.300 0.011 0.000 1.119 142 R CA 0.924 57.032 56.100 0.012 0.000 0.970 142 R CB -0.234 30.074 30.300 0.014 0.000 0.864 142 R HN 0.159 nan 8.270 nan 0.000 0.440 143 V N 0.934 120.852 119.914 0.007 0.000 2.548 143 V HA -0.109 4.011 4.120 0.000 0.000 0.249 143 V C 2.473 178.567 176.094 -0.000 0.000 1.055 143 V CA 1.498 63.800 62.300 0.003 0.000 1.065 143 V CB -0.457 31.367 31.823 0.001 0.000 0.681 143 V HN 0.388 nan 8.190 nan 0.000 0.462 144 A N -0.338 122.483 122.820 0.001 0.000 1.968 144 A HA -0.181 4.139 4.320 0.000 0.000 0.217 144 A C 2.158 179.744 177.584 0.004 0.000 1.169 144 A CA 1.507 53.544 52.037 0.000 0.000 0.638 144 A CB -0.328 18.672 19.000 -0.000 0.000 0.812 144 A HN 0.593 nan 8.150 nan 0.000 0.446 145 E N -0.209 119.996 120.200 0.008 0.000 2.072 145 E HA -0.185 4.165 4.350 0.000 0.000 0.191 145 E C 1.933 178.540 176.600 0.011 0.000 0.985 145 E CA 1.154 57.563 56.400 0.014 0.000 0.801 145 E CB -0.177 29.536 29.700 0.021 0.000 0.750 145 E HN 0.689 nan 8.360 nan 0.000 0.452 146 E N 0.494 120.697 120.200 0.004 0.000 2.118 146 E HA -0.213 4.137 4.350 0.000 0.000 0.195 146 E C 2.104 178.684 176.600 -0.034 0.000 0.992 146 E CA 0.897 57.288 56.400 -0.015 0.000 0.804 146 E CB -0.102 29.591 29.700 -0.012 0.000 0.741 146 E HN 0.294 nan 8.360 nan 0.000 0.458 147 I N 0.615 121.175 120.570 -0.017 0.000 2.163 147 I HA -0.248 3.922 4.170 0.000 0.000 0.240 147 I C 2.550 178.665 176.117 -0.003 0.000 1.081 147 I CA 1.198 62.490 61.300 -0.012 0.000 1.353 147 I CB -0.144 37.853 38.000 -0.005 0.000 1.054 147 I HN 0.046 nan 8.210 nan 0.000 0.407 148 E N 0.602 120.804 120.200 0.004 0.000 2.106 148 E HA -0.268 4.082 4.350 0.000 0.000 0.192 148 E C 1.708 178.320 176.600 0.020 0.000 0.984 148 E CA 1.343 57.751 56.400 0.014 0.000 0.806 148 E CB 0.095 29.804 29.700 0.016 0.000 0.750 148 E HN 0.318 nan 8.360 nan 0.000 0.458 149 D N -0.378 120.032 120.400 0.016 0.000 2.103 149 D HA -0.069 4.571 4.640 0.000 0.000 0.199 149 D C 1.777 178.069 176.300 -0.013 0.000 0.978 149 D CA 0.990 55.016 54.000 0.044 0.000 0.829 149 D CB 0.119 40.965 40.800 0.077 0.000 0.981 149 D HN 0.226 nan 8.370 nan 0.000 0.464 150 I N -0.643 119.836 120.570 -0.152 0.000 2.385 150 I HA -0.112 4.058 4.170 0.000 0.000 0.244 150 I C 2.334 178.444 176.117 -0.012 0.000 1.089 150 I CA 0.276 61.409 61.300 -0.278 0.000 1.410 150 I CB 0.067 37.842 38.000 -0.375 0.000 1.117 150 I HN -0.139 nan 8.210 nan 0.000 0.429 151 V N 0.643 120.582 119.914 0.041 0.000 2.488 151 V HA 0.046 4.166 4.120 0.000 0.000 0.246 151 V C 1.563 177.715 176.094 0.097 0.000 1.046 151 V CA 1.378 63.766 62.300 0.146 0.000 1.053 151 V CB -0.971 30.906 31.823 0.091 0.000 0.679 151 V HN 0.730 nan 8.190 nan 0.000 0.458 152 G N 0.465 109.293 108.800 0.047 0.000 2.171 152 G HA2 -0.209 3.751 3.960 0.000 0.000 0.238 152 G HA3 -0.209 3.751 3.960 0.000 0.000 0.238 152 G C -0.416 174.503 174.900 0.032 0.000 1.039 152 G CA 0.080 45.200 45.100 0.032 0.000 0.759 152 G HN 0.308 nan 8.290 nan 0.000 0.501 153 I N 0.497 121.085 120.570 0.031 0.000 2.474 153 I HA 0.464 4.635 4.170 0.000 0.000 0.294 153 I C -0.144 175.982 176.117 0.015 0.000 1.005 153 I CA -2.124 59.191 61.300 0.024 0.000 1.113 153 I CB 1.800 39.817 38.000 0.027 0.000 1.289 153 I HN 0.120 nan 8.210 nan 0.000 0.436 154 D N 5.252 125.658 120.400 0.011 0.000 2.358 154 D HA 0.470 5.110 4.640 0.000 0.000 0.258 154 D C 0.077 176.378 176.300 0.001 0.000 1.223 154 D CA 0.349 54.353 54.000 0.006 0.000 0.886 154 D CB 0.876 41.679 40.800 0.005 0.000 1.120 154 D HN 0.588 nan 8.370 nan 0.000 0.482 155 A N 2.634 125.454 122.820 0.001 0.000 2.630 155 A HA 0.089 4.410 4.320 0.000 0.000 0.287 155 A C 1.476 179.058 177.584 -0.004 0.000 1.040 155 A CA 0.141 52.176 52.037 -0.004 0.000 0.971 155 A CB -0.264 18.734 19.000 -0.003 0.000 1.241 155 A HN 0.525 nan 8.150 nan 0.000 0.558 156 T N -2.789 111.763 114.554 -0.002 0.000 3.007 156 T HA -0.088 4.262 4.350 0.000 0.000 0.270 156 T C 1.012 175.708 174.700 -0.006 0.000 1.107 156 T CA 1.785 63.884 62.100 -0.002 0.000 1.118 156 T CB -0.071 68.797 68.868 -0.000 0.000 0.889 156 T HN 0.240 nan 8.240 nan 0.000 0.506 157 D N 0.953 121.348 120.400 -0.009 0.000 2.441 157 D HA 0.411 5.051 4.640 0.000 0.000 0.210 157 D C 0.813 177.102 176.300 -0.018 0.000 1.102 157 D CA -0.103 53.889 54.000 -0.013 0.000 0.840 157 D CB -0.015 40.776 40.800 -0.013 0.000 0.990 157 D HN 0.536 nan 8.370 nan 0.000 0.505 158 A N 0.593 123.402 122.820 -0.019 0.000 2.598 158 A HA 0.130 4.450 4.320 0.000 0.000 0.239 158 A C 0.425 177.992 177.584 -0.028 0.000 1.032 158 A CA 0.084 52.106 52.037 -0.025 0.000 0.760 158 A CB 0.149 19.136 19.000 -0.021 0.000 0.946 158 A HN 0.079 nan 8.150 nan 0.000 0.512 159 V N 5.126 125.017 119.914 -0.038 0.000 2.572 159 V HA 0.220 4.340 4.120 0.000 0.000 0.291 159 V C 0.916 176.988 176.094 -0.037 0.000 1.039 159 V CA 0.072 62.347 62.300 -0.041 0.000 1.055 159 V CB 0.156 31.944 31.823 -0.057 0.000 0.969 159 V HN 0.995 nan 8.190 nan 0.000 0.482 160 R N 4.429 124.910 120.500 -0.030 0.000 2.589 160 R HA 0.830 5.170 4.340 0.000 0.000 0.293 160 R C -0.648 175.635 176.300 -0.028 0.000 0.963 160 R CA -0.568 55.516 56.100 -0.026 0.000 0.905 160 R CB 1.352 31.641 30.300 -0.018 0.000 1.144 160 R HN 0.762 nan 8.270 nan 0.000 0.459 161 C N -1.419 117.864 119.300 -0.027 0.000 3.340 161 C HA 0.813 5.273 4.460 0.000 0.000 0.333 161 C C -0.301 174.676 174.990 -0.023 0.000 1.464 161 C CA -1.052 57.949 59.018 -0.028 0.000 1.337 161 C CB 1.641 29.357 27.740 -0.040 0.000 1.740 161 C HN 0.910 nan 8.230 nan 0.000 0.450 162 S N -0.683 115.004 115.700 -0.022 0.000 2.526 162 S HA 0.697 5.167 4.470 0.000 0.000 0.293 162 S C 0.536 175.125 174.600 -0.019 0.000 1.092 162 S CA 0.237 58.427 58.200 -0.017 0.000 0.980 162 S CB 1.700 64.892 63.200 -0.013 0.000 1.048 162 S HN 1.839 nan 8.310 nan 0.000 0.483 163 A N 4.120 126.931 122.820 -0.016 0.000 1.984 163 A HA 0.193 4.514 4.320 0.000 0.000 0.214 163 A C 1.910 179.487 177.584 -0.013 0.000 1.173 163 A CA 0.607 52.634 52.037 -0.016 0.000 0.673 163 A CB -0.342 18.649 19.000 -0.015 0.000 0.830 163 A HN 0.862 nan 8.150 nan 0.000 0.453 164 K N -0.335 120.059 120.400 -0.010 0.000 2.025 164 K HA -0.116 4.205 4.320 0.000 0.000 0.207 164 K C 2.204 178.800 176.600 -0.007 0.000 1.049 164 K CA 1.990 58.272 56.287 -0.008 0.000 0.933 164 K CB -0.244 32.252 32.500 -0.006 0.000 0.714 164 K HN 0.688 nan 8.250 nan 0.000 0.438 165 T N -4.199 110.351 114.554 -0.007 0.000 3.042 165 T HA 0.202 4.552 4.350 0.000 0.000 0.245 165 T C 1.555 176.251 174.700 -0.007 0.000 1.029 165 T CA 0.718 62.815 62.100 -0.006 0.000 1.120 165 T CB 0.603 69.468 68.868 -0.005 0.000 0.917 165 T HN 0.345 nan 8.240 nan 0.000 0.467 166 G N 1.315 110.108 108.800 -0.011 0.000 2.176 166 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 166 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 166 G C 0.258 175.149 174.900 -0.015 0.000 0.986 166 G CA 0.173 45.265 45.100 -0.014 0.000 0.643 166 G HN 1.557 nan 8.290 nan 0.000 0.522 167 V N -1.224 118.682 119.914 -0.012 0.000 2.740 167 V HA 0.653 4.773 4.120 0.000 0.000 0.303 167 V C 1.586 177.668 176.094 -0.020 0.000 1.054 167 V CA 1.259 63.551 62.300 -0.012 0.000 1.106 167 V CB 1.055 32.874 31.823 -0.007 0.000 0.957 167 V HN 2.277 nan 8.190 nan 0.000 0.486 168 G N 2.375 111.161 108.800 -0.024 0.000 2.299 168 G HA2 -0.264 3.696 3.960 0.000 0.000 0.237 168 G HA3 -0.264 3.696 3.960 0.000 0.000 0.237 168 G C 0.590 175.457 174.900 -0.055 0.000 1.027 168 G CA 0.422 45.501 45.100 -0.035 0.000 0.619 168 G HN 1.283 nan 8.290 nan 0.000 0.513 169 V N 1.281 121.161 119.914 -0.057 0.000 2.407 169 V HA -0.176 3.944 4.120 0.000 0.000 0.248 169 V C 2.648 178.670 176.094 -0.121 0.000 1.055 169 V CA 2.861 65.111 62.300 -0.084 0.000 1.049 169 V CB -0.269 31.512 31.823 -0.069 0.000 0.662 169 V HN 0.613 nan 8.190 nan 0.000 0.455 170 Q N -0.309 119.438 119.800 -0.088 0.000 2.119 170 Q HA -0.237 4.103 4.340 0.000 0.000 0.201 170 Q C 1.872 177.805 176.000 -0.111 0.000 0.972 170 Q CA 1.698 57.440 55.803 -0.102 0.000 0.847 170 Q CB -0.063 28.683 28.738 0.014 0.000 0.903 170 Q HN 0.589 nan 8.270 nan 0.000 0.433 171 D N -0.370 119.987 120.400 -0.072 0.000 2.219 171 D HA -0.109 4.531 4.640 0.000 0.000 0.205 171 D C 1.857 178.092 176.300 -0.107 0.000 0.970 171 D CA 0.657 54.618 54.000 -0.066 0.000 0.851 171 D CB 0.119 40.893 40.800 -0.043 0.000 0.943 171 D HN 0.117 nan 8.370 nan 0.000 0.488 172 V N 0.618 120.450 119.914 -0.137 0.000 2.307 172 V HA -0.197 3.923 4.120 0.000 0.000 0.245 172 V C 2.384 178.329 176.094 -0.249 0.000 1.045 172 V CA 0.926 63.125 62.300 -0.169 0.000 1.024 172 V CB -0.286 31.442 31.823 -0.157 0.000 0.651 172 V HN 0.146 nan 8.190 nan 0.000 0.449 173 L N -0.142 120.885 121.223 -0.327 0.000 2.131 173 L HA -0.117 4.223 4.340 0.000 0.000 0.210 173 L C 2.535 179.188 176.870 -0.362 0.000 1.092 173 L CA 1.685 56.236 54.840 -0.482 0.000 0.759 173 L CB -0.948 40.593 42.059 -0.862 0.000 0.903 173 L HN 0.340 nan 8.230 nan 0.000 0.435 174 E N -0.808 119.265 120.200 -0.212 0.000 2.047 174 E HA -0.233 4.117 4.350 0.000 0.000 0.191 174 E C 2.344 178.868 176.600 -0.128 0.000 0.987 174 E CA 0.806 57.156 56.400 -0.083 0.000 0.799 174 E CB -0.176 29.517 29.700 -0.012 0.000 0.752 174 E HN 0.221 nan 8.360 nan 0.000 0.449 175 R N 1.501 121.921 120.500 -0.134 0.000 2.091 175 R HA -0.089 4.251 4.340 0.000 0.000 0.238 175 R C 2.439 178.640 176.300 -0.165 0.000 1.136 175 R CA 1.035 57.059 56.100 -0.126 0.000 0.959 175 R CB -1.027 29.206 30.300 -0.111 0.000 0.856 175 R HN 0.220 nan 8.270 nan 0.000 0.437 176 L N -0.323 120.759 121.223 -0.235 0.000 1.990 176 L HA -0.225 4.115 4.340 0.000 0.000 0.213 176 L C 1.986 178.695 176.870 -0.268 0.000 1.072 176 L CA 1.792 56.445 54.840 -0.311 0.000 0.755 176 L CB -0.368 41.394 42.059 -0.495 0.000 0.889 176 L HN 0.118 nan 8.230 nan 0.000 0.432 177 V N -0.212 119.533 119.914 -0.281 0.000 2.490 177 V HA -0.279 3.841 4.120 0.000 0.000 0.250 177 V C 2.664 178.619 176.094 -0.232 0.000 1.061 177 V CA 2.083 64.185 62.300 -0.330 0.000 1.064 177 V CB -0.768 30.747 31.823 -0.514 0.000 0.670 177 V HN 0.483 nan 8.190 nan 0.000 0.461 178 R N -0.345 120.055 120.500 -0.167 0.000 2.075 178 R HA -0.116 4.224 4.340 0.000 0.000 0.226 178 R C 1.781 178.037 176.300 -0.073 0.000 1.114 178 R CA 1.817 57.856 56.100 -0.102 0.000 0.972 178 R CB -0.019 30.234 30.300 -0.077 0.000 0.869 178 R HN 0.484 nan 8.270 nan 0.000 0.437 179 D N -0.237 120.115 120.400 -0.080 0.000 2.338 179 D HA 0.122 4.762 4.640 0.000 0.000 0.224 179 D C 0.358 176.633 176.300 -0.042 0.000 0.967 179 D CA 0.353 54.321 54.000 -0.053 0.000 0.896 179 D CB 0.364 41.133 40.800 -0.052 0.000 1.028 179 D HN 0.115 nan 8.370 nan 0.000 0.493 180 I N 3.984 124.518 120.570 -0.061 0.000 2.517 180 I HA 0.084 4.254 4.170 0.000 0.000 0.285 180 I C -2.022 174.089 176.117 -0.010 0.000 1.106 180 I CA -1.476 59.807 61.300 -0.029 0.000 1.402 180 I CB 0.761 38.736 38.000 -0.041 0.000 1.399 180 I HN -0.139 nan 8.210 nan 0.000 0.535 181 P HA 0.236 nan 4.420 nan 0.000 0.274 181 P C -2.574 174.756 177.300 0.049 0.000 1.237 181 P CA -1.612 61.505 63.100 0.029 0.000 0.793 181 P CB -0.022 31.697 31.700 0.031 0.000 0.977 182 P HA 0.189 nan 4.420 nan 0.000 0.273 182 P C -2.285 175.056 177.300 0.068 0.000 1.250 182 P CA -1.441 61.708 63.100 0.081 0.000 0.793 182 P CB -1.158 30.596 31.700 0.090 0.000 1.011 183 P HA 0.177 nan 4.420 nan 0.000 0.274 183 P C -0.632 176.695 177.300 0.045 0.000 1.260 183 P CA 0.344 63.478 63.100 0.057 0.000 0.793 183 P CB 0.526 32.259 31.700 0.056 0.000 1.048 184 E N -1.164 119.059 120.200 0.037 0.000 2.308 184 E HA 0.627 4.977 4.350 0.000 0.000 0.275 184 E C -0.912 175.702 176.600 0.025 0.000 0.890 184 E CA -0.644 55.774 56.400 0.030 0.000 0.754 184 E CB 1.390 31.108 29.700 0.030 0.000 1.207 184 E HN 0.773 nan 8.360 nan 0.000 0.426 185 G N 2.381 111.193 108.800 0.020 0.000 2.315 185 G HA2 0.185 4.145 3.960 0.000 0.000 0.294 185 G HA3 0.185 4.145 3.960 0.000 0.000 0.294 185 G C -1.835 173.072 174.900 0.011 0.000 1.300 185 G CA -0.852 44.257 45.100 0.015 0.000 0.843 185 G HN 0.442 nan 8.290 nan 0.000 0.527 186 D N 0.175 120.579 120.400 0.008 0.000 2.392 186 D HA 0.575 5.215 4.640 0.000 0.000 0.228 186 D C -1.378 174.922 176.300 0.000 0.000 1.074 186 D CA -2.183 51.819 54.000 0.004 0.000 0.838 186 D CB 2.358 43.160 40.800 0.004 0.000 1.067 186 D HN -0.048 nan 8.370 nan 0.000 0.511 187 P HA -0.082 nan 4.420 nan 0.000 0.218 187 P C 0.597 177.892 177.300 -0.008 0.000 1.149 187 P CA 0.858 63.955 63.100 -0.006 0.000 0.817 187 P CB 0.544 32.240 31.700 -0.006 0.000 0.785 188 E N -0.844 119.352 120.200 -0.006 0.000 2.442 188 E HA 0.145 4.495 4.350 0.000 0.000 0.195 188 E C 1.308 177.904 176.600 -0.006 0.000 1.030 188 E CA 0.034 56.430 56.400 -0.007 0.000 0.869 188 E CB -0.852 28.845 29.700 -0.006 0.000 0.857 188 E HN 0.112 nan 8.360 nan 0.000 0.505 189 G N 2.066 110.863 108.800 -0.005 0.000 2.636 189 G HA2 0.215 4.175 3.960 0.000 0.000 0.246 189 G HA3 0.215 4.175 3.960 0.000 0.000 0.246 189 G C -2.270 172.626 174.900 -0.006 0.000 1.216 189 G CA -1.036 44.061 45.100 -0.004 0.000 0.854 189 G HN -0.034 nan 8.290 nan 0.000 0.572 190 P HA 0.006 nan 4.420 nan 0.000 0.265 190 P C 0.390 177.685 177.300 -0.009 0.000 1.193 190 P CA -0.212 62.883 63.100 -0.009 0.000 0.765 190 P CB 0.817 32.512 31.700 -0.008 0.000 0.823 191 L N 3.603 124.819 121.223 -0.012 0.000 2.559 191 L HA -0.051 4.289 4.340 0.000 0.000 0.274 191 L C 0.389 177.252 176.870 -0.011 0.000 1.205 191 L CA 0.888 55.720 54.840 -0.014 0.000 0.907 191 L CB -0.152 41.897 42.059 -0.017 0.000 1.153 191 L HN 0.456 nan 8.230 nan 0.000 0.490 192 Q N 4.759 124.554 119.800 -0.009 0.000 2.397 192 Q HA 0.486 4.826 4.340 0.000 0.000 0.260 192 Q C -1.011 174.986 176.000 -0.004 0.000 1.002 192 Q CA -0.482 55.317 55.803 -0.006 0.000 0.716 192 Q CB 2.055 30.793 28.738 0.000 0.000 1.258 192 Q HN 0.733 nan 8.270 nan 0.000 0.477 193 A N 2.863 125.679 122.820 -0.006 0.000 2.291 193 A HA 0.545 4.865 4.320 0.000 0.000 0.311 193 A C -1.011 176.576 177.584 0.004 0.000 1.224 193 A CA -0.598 51.436 52.037 -0.004 0.000 0.821 193 A CB 0.643 19.635 19.000 -0.014 0.000 1.172 193 A HN 0.644 nan 8.150 nan 0.000 0.494 194 L N 3.719 124.950 121.223 0.014 0.000 2.290 194 L HA 0.504 4.844 4.340 0.000 0.000 0.284 194 L C -0.539 176.352 176.870 0.034 0.000 1.078 194 L CA -0.144 54.713 54.840 0.028 0.000 0.815 194 L CB 0.326 42.403 42.059 0.031 0.000 1.162 194 L HN 0.573 nan 8.230 nan 0.000 0.435 195 I N 6.958 127.557 120.570 0.049 0.000 2.494 195 I HA 0.037 4.207 4.170 0.000 0.000 0.289 195 I C 1.153 177.307 176.117 0.062 0.000 1.106 195 I CA 0.732 62.067 61.300 0.059 0.000 1.369 195 I CB 0.460 38.504 38.000 0.073 0.000 1.410 195 I HN 0.711 nan 8.210 nan 0.000 0.523 196 I N 3.455 124.062 120.570 0.061 0.000 2.277 196 I HA 0.003 4.173 4.170 0.000 0.000 0.243 196 I C 0.512 176.663 176.117 0.057 0.000 1.094 196 I CA 0.998 62.322 61.300 0.040 0.000 1.393 196 I CB 0.021 38.044 38.000 0.039 0.000 1.078 196 I HN 0.579 nan 8.210 nan 0.000 0.417 197 D N -1.093 119.385 120.400 0.130 0.000 2.717 197 D HA 0.379 5.020 4.640 0.000 0.000 0.223 197 D C -1.407 175.053 176.300 0.267 0.000 1.240 197 D CA -0.237 53.873 54.000 0.184 0.000 0.801 197 D CB 1.995 42.903 40.800 0.180 0.000 1.556 197 D HN -0.206 nan 8.370 nan 0.000 0.462 198 S N 1.521 117.363 115.700 0.236 0.000 2.538 198 S HA 0.817 5.287 4.470 0.000 0.000 0.288 198 S C -1.460 173.297 174.600 0.262 0.000 1.108 198 S CA -0.829 57.443 58.200 0.120 0.000 0.971 198 S CB 0.823 64.018 63.200 -0.009 0.000 1.041 198 S HN 0.460 nan 8.310 nan 0.000 0.483 199 W N 1.888 123.191 121.300 0.005 0.000 3.083 199 W HA 0.771 5.431 4.660 0.000 0.000 0.333 199 W C -1.843 174.714 176.519 0.064 0.000 1.217 199 W CA -1.307 56.051 57.345 0.021 0.000 1.170 199 W CB 0.396 29.848 29.460 -0.013 0.000 1.437 199 W HN 0.490 nan 8.180 nan 0.000 0.557 200 F N 3.768 123.784 119.950 0.109 0.000 2.411 200 F HA 0.271 4.798 4.527 0.000 0.000 0.355 200 F C 0.151 176.028 175.800 0.129 0.000 1.117 200 F CA -0.277 57.735 58.000 0.020 0.000 1.139 200 F CB 0.468 39.482 39.000 0.023 0.000 1.120 200 F HN 0.389 nan 8.300 nan 0.000 0.493 201 D N 5.388 125.535 120.400 -0.423 0.000 2.232 201 D HA 0.076 4.716 4.640 0.000 0.000 0.242 201 D C 0.673 176.661 176.300 -0.519 0.000 1.093 201 D CA -0.159 53.695 54.000 -0.244 0.000 0.845 201 D CB 0.937 41.641 40.800 -0.160 0.000 1.124 201 D HN 0.582 nan 8.370 nan 0.000 0.467 202 N N 2.767 121.395 118.700 -0.121 0.000 2.137 202 N HA -0.248 4.492 4.740 0.000 0.000 0.190 202 N C 1.195 176.702 175.510 -0.006 0.000 1.017 202 N CA 1.189 54.253 53.050 0.023 0.000 0.859 202 N CB -0.101 38.466 38.487 0.134 0.000 1.002 202 N HN 0.613 nan 8.380 nan 0.000 0.428 203 Y N 0.139 120.351 120.300 -0.147 0.000 2.464 203 Y HA 0.169 4.720 4.550 0.000 0.000 0.288 203 Y C 1.789 177.593 175.900 -0.159 0.000 1.133 203 Y CA 0.224 58.256 58.100 -0.113 0.000 1.223 203 Y CB -0.161 38.255 38.460 -0.074 0.000 1.187 203 Y HN -0.186 nan 8.280 nan 0.000 0.539 204 L N 0.358 121.463 121.223 -0.195 0.000 2.395 204 L HA 0.254 4.594 4.340 0.000 0.000 0.218 204 L C 1.459 178.112 176.870 -0.362 0.000 1.130 204 L CA 1.303 55.977 54.840 -0.276 0.000 0.826 204 L CB -1.150 40.801 42.059 -0.180 0.000 0.941 204 L HN 0.536 nan 8.230 nan 0.000 0.451 205 G N -1.016 107.460 108.800 -0.539 0.000 2.499 205 G HA2 -0.245 3.715 3.960 0.000 0.000 0.232 205 G HA3 -0.245 3.715 3.960 0.000 0.000 0.232 205 G C -0.353 174.139 174.900 -0.680 0.000 1.251 205 G CA -0.430 44.263 45.100 -0.678 0.000 0.917 205 G HN -0.062 nan 8.290 nan 0.000 0.580 206 V N 0.639 120.333 119.914 -0.365 0.000 2.521 206 V HA 0.432 4.552 4.120 0.000 0.000 0.286 206 V C 0.729 176.581 176.094 -0.404 0.000 1.034 206 V CA 0.149 62.275 62.300 -0.289 0.000 1.045 206 V CB 0.926 32.663 31.823 -0.142 0.000 0.974 206 V HN 0.959 nan 8.190 nan 0.000 0.480 207 V N 4.431 123.954 119.914 -0.651 0.000 2.531 207 V HA 0.518 4.639 4.120 0.000 0.000 0.301 207 V C -0.130 175.324 176.094 -1.067 0.000 1.034 207 V CA -0.404 61.409 62.300 -0.812 0.000 0.865 207 V CB 2.123 33.361 31.823 -0.976 0.000 0.995 207 V HN 0.860 nan 8.190 nan 0.000 0.424 208 S N 4.414 119.782 115.700 -0.553 0.000 2.503 208 S HA 0.731 5.201 4.470 0.000 0.000 0.301 208 S C -0.663 173.898 174.600 -0.064 0.000 1.087 208 S CA -0.496 57.510 58.200 -0.322 0.000 1.042 208 S CB 1.882 64.994 63.200 -0.146 0.000 1.043 208 S HN 0.594 nan 8.310 nan 0.000 0.489 209 L N 3.438 124.767 121.223 0.176 0.000 2.334 209 L HA 0.650 4.990 4.340 0.000 0.000 0.277 209 L C -1.002 175.955 176.870 0.145 0.000 1.075 209 L CA 0.022 55.044 54.840 0.304 0.000 0.804 209 L CB 0.445 42.772 42.059 0.447 0.000 1.174 209 L HN 0.651 nan 8.230 nan 0.000 0.438 210 I N 4.285 124.917 120.570 0.103 0.000 2.769 210 I HA 0.485 4.655 4.170 0.000 0.000 0.298 210 I C -0.834 175.300 176.117 0.027 0.000 1.128 210 I CA -0.918 60.407 61.300 0.042 0.000 1.031 210 I CB 1.989 39.991 38.000 0.003 0.000 1.235 210 I HN 0.472 nan 8.210 nan 0.000 0.423 211 R N 6.352 126.864 120.500 0.019 0.000 2.439 211 R HA 0.459 4.799 4.340 0.000 0.000 0.310 211 R C -1.113 175.191 176.300 0.006 0.000 0.955 211 R CA -0.805 55.303 56.100 0.013 0.000 0.853 211 R CB 1.242 31.554 30.300 0.019 0.000 1.171 211 R HN 0.463 nan 8.270 nan 0.000 0.449 212 I N 6.227 126.796 120.570 -0.002 0.000 2.329 212 I HA 0.065 4.235 4.170 0.000 0.000 0.295 212 I C 1.419 177.539 176.117 0.005 0.000 1.109 212 I CA 0.033 61.329 61.300 -0.006 0.000 1.297 212 I CB 0.673 38.663 38.000 -0.017 0.000 1.433 212 I HN 0.377 nan 8.210 nan 0.000 0.509 213 K N 3.975 124.380 120.400 0.008 0.000 2.137 213 K HA 0.058 4.378 4.320 0.000 0.000 0.202 213 K C 0.262 176.868 176.600 0.010 0.000 1.052 213 K CA 0.733 57.028 56.287 0.013 0.000 0.961 213 K CB 0.180 32.690 32.500 0.017 0.000 0.741 213 K HN 0.495 nan 8.250 nan 0.000 0.452 214 N N -1.407 117.295 118.700 0.004 0.000 2.277 214 N HA 0.408 5.148 4.740 0.000 0.000 0.286 214 N C -0.640 174.867 175.510 -0.005 0.000 1.140 214 N CA 0.620 53.670 53.050 0.001 0.000 0.799 214 N CB 2.256 40.745 38.487 0.003 0.000 1.596 214 N HN 0.227 nan 8.380 nan 0.000 0.473 215 G N 0.110 108.906 108.800 -0.007 0.000 2.615 215 G HA2 -0.099 3.862 3.960 0.000 0.000 0.218 215 G HA3 -0.099 3.862 3.960 0.000 0.000 0.218 215 G C -1.380 173.509 174.900 -0.017 0.000 1.339 215 G CA -0.274 44.819 45.100 -0.012 0.000 0.884 215 G HN 0.724 nan 8.290 nan 0.000 0.559 216 T N 0.207 114.748 114.554 -0.022 0.000 3.109 216 T HA 0.512 4.862 4.350 0.000 0.000 0.311 216 T C -0.775 173.903 174.700 -0.037 0.000 1.011 216 T CA -0.384 61.698 62.100 -0.030 0.000 1.026 216 T CB 1.812 70.663 68.868 -0.028 0.000 1.047 216 T HN 1.268 nan 8.240 nan 0.000 0.448 217 L N 4.113 125.307 121.223 -0.048 0.000 2.275 217 L HA 0.649 4.989 4.340 0.000 0.000 0.288 217 L C -0.023 176.806 176.870 -0.069 0.000 1.046 217 L CA -0.020 54.785 54.840 -0.057 0.000 0.805 217 L CB 0.306 42.325 42.059 -0.068 0.000 1.193 217 L HN 0.572 nan 8.230 nan 0.000 0.426 218 R N 3.243 123.707 120.500 -0.060 0.000 2.893 218 R HA 0.421 4.761 4.340 0.000 0.000 0.245 218 R C 0.542 176.802 176.300 -0.067 0.000 1.192 218 R CA -0.840 55.222 56.100 -0.063 0.000 1.077 218 R CB 1.171 31.442 30.300 -0.048 0.000 1.253 218 R HN 0.559 nan 8.270 nan 0.000 0.505 219 K N 0.451 120.812 120.400 -0.065 0.000 1.991 219 K HA -0.049 4.272 4.320 0.000 0.000 0.207 219 K C 1.737 178.311 176.600 -0.043 0.000 1.045 219 K CA 1.646 57.895 56.287 -0.063 0.000 0.937 219 K CB -0.493 31.971 32.500 -0.060 0.000 0.720 219 K HN 0.758 nan 8.250 nan 0.000 0.438 220 G N 1.103 109.883 108.800 -0.033 0.000 2.708 220 G HA2 -0.118 3.842 3.960 0.000 0.000 0.210 220 G HA3 -0.118 3.842 3.960 0.000 0.000 0.210 220 G C -0.257 174.631 174.900 -0.021 0.000 1.141 220 G CA 0.115 45.201 45.100 -0.024 0.000 0.788 220 G HN 0.295 nan 8.290 nan 0.000 0.531 221 D N 0.648 121.033 120.400 -0.025 0.000 2.414 221 D HA 0.241 4.881 4.640 0.000 0.000 0.242 221 D C 0.602 176.895 176.300 -0.012 0.000 1.129 221 D CA 0.198 54.185 54.000 -0.021 0.000 0.885 221 D CB 1.008 41.792 40.800 -0.027 0.000 1.198 221 D HN 0.437 nan 8.370 nan 0.000 0.437 222 K N 0.141 120.534 120.400 -0.011 0.000 2.253 222 K HA 0.448 4.768 4.320 0.000 0.000 0.277 222 K C -0.117 176.481 176.600 -0.004 0.000 1.053 222 K CA -0.909 55.375 56.287 -0.006 0.000 0.892 222 K CB 0.954 33.443 32.500 -0.019 0.000 1.102 222 K HN 0.204 nan 8.250 nan 0.000 0.469 223 V N 0.116 120.043 119.914 0.021 0.000 3.036 223 V HA 0.463 4.583 4.120 0.000 0.000 0.308 223 V C -0.323 175.788 176.094 0.028 0.000 1.070 223 V CA -0.785 61.532 62.300 0.028 0.000 1.056 223 V CB 1.185 33.037 31.823 0.050 0.000 1.084 223 V HN 0.915 nan 8.190 nan 0.000 0.471 224 K N 1.809 122.220 120.400 0.017 0.000 2.463 224 K HA 0.618 4.938 4.320 0.000 0.000 0.255 224 K C -1.534 175.079 176.600 0.021 0.000 0.942 224 K CA -0.724 55.563 56.287 0.000 0.000 0.814 224 K CB 2.138 34.620 32.500 -0.030 0.000 1.122 224 K HN 0.701 nan 8.250 nan 0.000 0.425 225 V N 6.762 126.710 119.914 0.057 0.000 2.356 225 V HA 0.065 4.185 4.120 0.000 0.000 0.258 225 V C 1.495 177.572 176.094 -0.028 0.000 1.065 225 V CA -0.119 62.205 62.300 0.040 0.000 0.935 225 V CB 0.666 32.563 31.823 0.124 0.000 1.061 225 V HN 0.960 nan 8.190 nan 0.000 0.484 226 M N 1.904 121.456 119.600 -0.079 0.000 2.267 226 M HA -0.161 4.320 4.480 0.000 0.000 0.263 226 M C 2.117 178.334 176.300 -0.137 0.000 1.063 226 M CA 1.538 56.774 55.300 -0.105 0.000 1.090 226 M CB -0.252 32.278 32.600 -0.117 0.000 1.392 226 M HN 0.735 nan 8.290 nan 0.000 0.422 227 S N -0.436 115.142 115.700 -0.203 0.000 2.345 227 S HA -0.125 4.345 4.470 0.000 0.000 0.219 227 S C 2.006 176.579 174.600 -0.045 0.000 1.031 227 S CA 1.903 59.998 58.200 -0.175 0.000 0.984 227 S CB -0.430 62.616 63.200 -0.256 0.000 0.874 227 S HN 0.519 nan 8.310 nan 0.000 0.451 228 T N -0.133 114.415 114.554 -0.010 0.000 3.023 228 T HA 0.166 4.516 4.350 0.000 0.000 0.266 228 T C 1.524 176.223 174.700 -0.002 0.000 1.093 228 T CA 1.624 63.740 62.100 0.026 0.000 1.129 228 T CB -0.725 68.191 68.868 0.080 0.000 0.899 228 T HN 0.629 nan 8.240 nan 0.000 0.491 229 G N 0.653 109.439 108.800 -0.022 0.000 2.284 229 G HA2 -0.265 3.695 3.960 0.000 0.000 0.261 229 G HA3 -0.265 3.695 3.960 0.000 0.000 0.261 229 G C 0.129 174.985 174.900 -0.072 0.000 0.997 229 G CA 0.483 45.559 45.100 -0.041 0.000 0.621 229 G HN 0.622 nan 8.290 nan 0.000 0.534 230 Q N 1.221 120.970 119.800 -0.085 0.000 2.394 230 Q HA 0.475 4.815 4.340 0.000 0.000 0.248 230 Q C 0.597 176.351 176.000 -0.410 0.000 0.992 230 Q CA 0.942 56.609 55.803 -0.227 0.000 0.888 230 Q CB 0.853 29.465 28.738 -0.211 0.000 1.257 230 Q HN 0.581 nan 8.270 nan 0.000 0.462 231 T N -0.819 113.382 114.554 -0.588 0.000 2.885 231 T HA 0.681 5.032 4.350 0.000 0.000 0.285 231 T C -1.045 173.204 174.700 -0.753 0.000 1.019 231 T CA -0.616 61.182 62.100 -0.503 0.000 1.010 231 T CB 0.741 69.475 68.868 -0.224 0.000 1.022 231 T HN 0.426 nan 8.240 nan 0.000 0.466 232 Y N -0.043 120.244 120.300 -0.022 0.000 2.534 232 Y HA 0.484 5.034 4.550 0.000 0.000 0.345 232 Y C 0.079 175.963 175.900 -0.027 0.000 1.031 232 Y CA -1.440 56.646 58.100 -0.022 0.000 1.022 232 Y CB 1.698 40.145 38.460 -0.023 0.000 1.292 232 Y HN 0.551 nan 8.280 nan 0.000 0.459 233 N N 1.301 120.074 118.700 0.122 0.000 2.497 233 N HA 0.323 5.063 4.740 0.000 0.000 0.271 233 N C -0.334 175.203 175.510 0.045 0.000 1.142 233 N CA -0.172 52.912 53.050 0.055 0.000 0.965 233 N CB 1.561 40.066 38.487 0.030 0.000 1.077 233 N HN 0.827 nan 8.380 nan 0.000 0.462 234 A N 2.682 125.510 122.820 0.015 0.000 2.981 234 A HA 0.040 4.360 4.320 0.000 0.000 0.280 234 A C 0.852 178.422 177.584 -0.023 0.000 1.797 234 A CA -0.366 51.663 52.037 -0.014 0.000 1.456 234 A CB -0.307 18.670 19.000 -0.037 0.000 1.057 234 A HN 0.542 nan 8.150 nan 0.000 0.602 235 D N 1.109 121.503 120.400 -0.009 0.000 2.088 235 D HA -0.098 4.542 4.640 0.000 0.000 0.191 235 D C 0.908 177.205 176.300 -0.005 0.000 0.992 235 D CA 1.481 55.478 54.000 -0.005 0.000 0.831 235 D CB 0.114 40.913 40.800 -0.002 0.000 0.973 235 D HN 0.632 nan 8.370 nan 0.000 0.447 236 R N -0.918 119.588 120.500 0.011 0.000 2.837 236 R HA 0.693 5.034 4.340 0.000 0.000 0.271 236 R C -1.108 175.105 176.300 -0.144 0.000 0.993 236 R CA -0.859 55.248 56.100 0.011 0.000 0.931 236 R CB 2.423 32.833 30.300 0.183 0.000 1.206 236 R HN 0.024 nan 8.270 nan 0.000 0.474 237 L N -2.454 118.472 121.223 -0.495 0.000 2.724 237 L HA 0.938 5.278 4.340 0.000 0.000 0.258 237 L C -0.592 175.455 176.870 -1.371 0.000 0.967 237 L CA -0.475 53.748 54.840 -1.028 0.000 0.891 237 L CB 1.978 43.718 42.059 -0.530 0.000 1.456 237 L HN 0.752 nan 8.230 nan 0.000 0.416 238 G N 0.742 108.359 108.800 -1.971 0.000 2.435 238 G HA2 0.635 4.595 3.960 0.000 0.000 0.296 238 G HA3 0.635 4.595 3.960 0.000 0.000 0.296 238 G C -1.752 172.512 174.900 -1.059 0.000 1.240 238 G CA -0.104 44.266 45.100 -1.217 0.000 0.872 238 G HN 1.400 nan 8.290 nan 0.000 0.480 239 I N -2.627 117.712 120.570 -0.385 0.000 2.934 239 I HA 0.832 5.003 4.170 0.000 0.000 0.306 239 I C -1.269 174.851 176.117 0.006 0.000 1.110 239 I CA -1.364 59.848 61.300 -0.146 0.000 1.019 239 I CB 2.301 40.269 38.000 -0.053 0.000 1.227 239 I HN 0.327 nan 8.210 nan 0.000 0.434 240 F N 1.406 121.528 119.950 0.286 0.000 2.399 240 F HA 0.504 5.031 4.527 0.000 0.000 0.334 240 F C 1.087 176.949 175.800 0.103 0.000 1.097 240 F CA -0.378 57.727 58.000 0.176 0.000 1.076 240 F CB 2.059 41.119 39.000 0.099 0.000 1.162 240 F HN 0.542 nan 8.300 nan 0.000 0.495 241 T N 1.066 115.792 114.554 0.288 0.000 2.975 241 T HA 0.096 4.446 4.350 0.000 0.000 0.261 241 T C -1.275 173.509 174.700 0.139 0.000 0.984 241 T CA -0.037 62.170 62.100 0.179 0.000 0.911 241 T CB -0.086 68.869 68.868 0.144 0.000 1.127 241 T HN 0.401 nan 8.240 nan 0.000 0.514 242 P HA 0.126 nan 4.420 nan 0.000 0.236 242 P C 0.191 177.598 177.300 0.179 0.000 1.177 242 P CA 0.292 63.467 63.100 0.125 0.000 0.773 242 P CB 0.071 31.784 31.700 0.021 0.000 0.878 243 K N 1.340 121.831 120.400 0.152 0.000 2.489 243 K HA -0.011 4.309 4.320 0.000 0.000 0.278 243 K C 0.627 177.384 176.600 0.261 0.000 1.000 243 K CA 0.230 56.611 56.287 0.156 0.000 1.012 243 K CB 0.294 32.855 32.500 0.101 0.000 0.903 243 K HN 0.179 nan 8.250 nan 0.000 0.485 244 Q N 2.504 122.463 119.800 0.266 0.000 2.289 244 Q HA 0.117 4.457 4.340 0.000 0.000 0.273 244 Q C -1.165 174.947 176.000 0.186 0.000 1.029 244 Q CA -0.109 55.827 55.803 0.221 0.000 0.896 244 Q CB 0.670 29.445 28.738 0.062 0.000 1.182 244 Q HN 0.249 nan 8.270 nan 0.000 0.385 245 V N 4.406 124.479 119.914 0.266 0.000 2.577 245 V HA 0.194 4.314 4.120 0.000 0.000 0.303 245 V C -0.909 175.334 176.094 0.248 0.000 1.042 245 V CA -0.961 61.464 62.300 0.208 0.000 0.872 245 V CB 2.119 34.015 31.823 0.122 0.000 0.998 245 V HN 0.832 nan 8.190 nan 0.000 0.423 246 D N 3.644 124.165 120.400 0.201 0.000 2.372 246 D HA 0.500 5.140 4.640 0.000 0.000 0.243 246 D C 0.098 176.369 176.300 -0.049 0.000 1.121 246 D CA 0.019 54.078 54.000 0.098 0.000 0.898 246 D CB 0.690 41.560 40.800 0.118 0.000 1.202 246 D HN 0.265 nan 8.370 nan 0.000 0.428 247 R N 0.252 120.648 120.500 -0.173 0.000 2.837 247 R HA 0.300 4.640 4.340 0.000 0.000 0.271 247 R C 0.771 176.982 176.300 -0.147 0.000 0.993 247 R CA -0.551 55.454 56.100 -0.159 0.000 0.931 247 R CB 1.328 31.500 30.300 -0.214 0.000 1.206 247 R HN 0.502 nan 8.270 nan 0.000 0.474 248 T N -0.631 113.860 114.554 -0.105 0.000 2.985 248 T HA -0.025 4.325 4.350 0.000 0.000 0.266 248 T C 0.046 174.683 174.700 -0.104 0.000 1.076 248 T CA 1.148 63.195 62.100 -0.088 0.000 1.135 248 T CB 0.285 69.117 68.868 -0.060 0.000 0.890 248 T HN 0.666 nan 8.240 nan 0.000 0.480 249 E N -0.119 120.009 120.200 -0.120 0.000 2.380 249 E HA 0.464 4.814 4.350 0.000 0.000 0.281 249 E C -1.762 174.759 176.600 -0.131 0.000 0.999 249 E CA -0.967 55.364 56.400 -0.115 0.000 0.800 249 E CB 0.873 30.526 29.700 -0.078 0.000 1.228 249 E HN 0.156 nan 8.360 nan 0.000 0.436 250 L N 3.045 124.190 121.223 -0.131 0.000 2.294 250 L HA 0.434 4.774 4.340 0.000 0.000 0.283 250 L C 0.074 176.899 176.870 -0.076 0.000 1.015 250 L CA -0.837 53.932 54.840 -0.118 0.000 0.831 250 L CB 0.996 42.968 42.059 -0.145 0.000 1.217 250 L HN 0.581 nan 8.230 nan 0.000 0.420 251 K N 1.420 121.786 120.400 -0.056 0.000 2.127 251 K HA 0.332 4.652 4.320 0.000 0.000 0.240 251 K C -0.109 176.476 176.600 -0.024 0.000 1.024 251 K CA -0.781 55.484 56.287 -0.037 0.000 0.918 251 K CB 1.187 33.669 32.500 -0.030 0.000 1.108 251 K HN 0.377 nan 8.250 nan 0.000 0.485 252 C N 1.272 120.563 119.300 -0.015 0.000 2.523 252 C HA 0.252 4.713 4.460 0.000 0.000 0.406 252 C C 1.439 176.432 174.990 0.005 0.000 1.449 252 C CA 2.009 61.024 59.018 -0.005 0.000 1.588 252 C CB -1.981 25.758 27.740 -0.001 0.000 2.514 252 C HN 1.046 nan 8.230 nan 0.000 0.606 253 G N 4.543 113.349 108.800 0.011 0.000 2.141 253 G HA2 -0.163 3.797 3.960 0.000 0.000 0.242 253 G HA3 -0.163 3.797 3.960 0.000 0.000 0.242 253 G C -0.162 174.755 174.900 0.028 0.000 0.982 253 G CA 0.383 45.498 45.100 0.025 0.000 0.662 253 G HN 0.828 nan 8.290 nan 0.000 0.527 254 E N -0.924 119.283 120.200 0.012 0.000 2.227 254 E HA 0.636 4.986 4.350 0.000 0.000 0.268 254 E C -0.479 176.124 176.600 0.004 0.000 0.990 254 E CA -0.876 55.529 56.400 0.008 0.000 0.856 254 E CB 2.435 32.125 29.700 -0.017 0.000 1.159 254 E HN 0.090 nan 8.360 nan 0.000 0.401 255 V N 1.272 121.192 119.914 0.009 0.000 2.444 255 V HA 0.707 4.827 4.120 0.000 0.000 0.294 255 V C 0.160 176.257 176.094 0.004 0.000 1.022 255 V CA -0.364 61.945 62.300 0.015 0.000 0.850 255 V CB 1.420 33.259 31.823 0.028 0.000 0.992 255 V HN 0.813 nan 8.190 nan 0.000 0.426 256 G N 3.641 112.434 108.800 -0.011 0.000 2.600 256 G HA2 0.579 4.539 3.960 0.000 0.000 0.293 256 G HA3 0.579 4.539 3.960 0.000 0.000 0.293 256 G C -1.415 173.476 174.900 -0.016 0.000 1.408 256 G CA -0.767 44.288 45.100 -0.076 0.000 0.782 256 G HN 0.729 nan 8.290 nan 0.000 0.482 257 W N -0.450 120.771 121.300 -0.132 0.000 2.436 257 W HA 0.820 5.480 4.660 0.000 0.000 0.347 257 W C -1.681 174.760 176.519 -0.129 0.000 1.136 257 W CA -1.276 56.018 57.345 -0.085 0.000 1.286 257 W CB 1.298 30.695 29.460 -0.105 0.000 1.253 257 W HN 0.556 nan 8.180 nan 0.000 0.617 258 L N 2.464 123.773 121.223 0.143 0.000 2.464 258 L HA 0.534 4.875 4.340 0.000 0.000 0.266 258 L C -1.564 175.353 176.870 0.079 0.000 0.965 258 L CA -0.643 54.198 54.840 0.002 0.000 0.833 258 L CB 2.135 44.147 42.059 -0.078 0.000 1.296 258 L HN 0.297 nan 8.230 nan 0.000 0.405 259 V N 4.401 124.379 119.914 0.107 0.000 2.304 259 V HA 0.438 4.558 4.120 0.000 0.000 0.278 259 V C -0.448 175.629 176.094 -0.028 0.000 1.018 259 V CA -0.453 61.866 62.300 0.033 0.000 0.814 259 V CB 0.899 32.789 31.823 0.111 0.000 1.021 259 V HN 0.939 nan 8.190 nan 0.000 0.440 260 C N 2.449 121.696 119.300 -0.089 0.000 2.507 260 C HA 0.862 5.322 4.460 0.000 0.000 0.319 260 C C 0.973 175.867 174.990 -0.159 0.000 1.208 260 C CA -1.081 57.890 59.018 -0.080 0.000 1.619 260 C CB 1.014 28.738 27.740 -0.027 0.000 2.230 260 C HN 0.935 nan 8.230 nan 0.000 0.492 261 A N 3.037 125.807 122.820 -0.083 0.000 3.110 261 A HA 0.334 4.654 4.320 0.000 0.000 0.265 261 A C 0.330 177.832 177.584 -0.137 0.000 1.962 261 A CA 0.142 52.130 52.037 -0.083 0.000 1.493 261 A CB -1.081 17.912 19.000 -0.012 0.000 0.941 261 A HN 0.815 nan 8.150 nan 0.000 0.610 262 I N 1.112 121.482 120.570 -0.333 0.000 2.529 262 I HA 0.023 4.193 4.170 0.000 0.000 0.284 262 I C 1.338 177.378 176.117 -0.128 0.000 1.082 262 I CA -0.392 60.640 61.300 -0.446 0.000 1.406 262 I CB 1.107 38.740 38.000 -0.611 0.000 1.405 262 I HN 0.559 nan 8.210 nan 0.000 0.548 263 K N 3.671 124.057 120.400 -0.023 0.000 1.991 263 K HA -0.144 4.176 4.320 0.000 0.000 0.212 263 K C -0.030 176.613 176.600 0.071 0.000 1.049 263 K CA 1.414 57.731 56.287 0.051 0.000 0.932 263 K CB -0.276 32.269 32.500 0.076 0.000 0.717 263 K HN 0.780 nan 8.250 nan 0.000 0.441 264 D N -1.374 119.063 120.400 0.062 0.000 2.636 264 D HA 0.126 4.766 4.640 0.000 0.000 0.275 264 D C 0.822 177.137 176.300 0.024 0.000 1.130 264 D CA -0.770 53.274 54.000 0.073 0.000 1.031 264 D CB 0.306 41.172 40.800 0.110 0.000 1.451 264 D HN 0.066 nan 8.370 nan 0.000 0.505 265 I N -2.579 117.965 120.570 -0.045 0.000 3.001 265 I HA -0.042 4.128 4.170 0.000 0.000 0.268 265 I C 0.955 176.985 176.117 -0.145 0.000 1.267 265 I CA 0.662 61.894 61.300 -0.114 0.000 1.472 265 I CB -0.456 37.471 38.000 -0.121 0.000 1.089 265 I HN 0.254 nan 8.210 nan 0.000 0.468 266 H N 1.654 120.756 119.070 0.053 0.000 2.495 266 H HA 0.119 4.675 4.556 0.000 0.000 0.287 266 H C 2.320 177.691 175.328 0.072 0.000 1.033 266 H CA 1.206 57.294 56.048 0.067 0.000 1.307 266 H CB -0.060 29.735 29.762 0.056 0.000 1.401 266 H HN 0.556 nan 8.280 nan 0.000 0.555 267 G N 0.236 109.119 108.800 0.138 0.000 2.572 267 G HA2 0.103 4.063 3.960 0.000 0.000 0.216 267 G HA3 0.103 4.063 3.960 0.000 0.000 0.216 267 G C 0.702 175.637 174.900 0.058 0.000 1.133 267 G CA 0.543 45.705 45.100 0.103 0.000 0.791 267 G HN 0.395 nan 8.290 nan 0.000 0.538 268 A N 0.886 123.721 122.820 0.024 0.000 2.978 268 A HA 0.695 5.015 4.320 0.000 0.000 0.341 268 A C -2.828 174.800 177.584 0.074 0.000 1.105 268 A CA -1.217 50.831 52.037 0.018 0.000 0.819 268 A CB 1.251 20.214 19.000 -0.062 0.000 1.080 268 A HN 0.071 nan 8.150 nan 0.000 0.476 269 P HA 0.158 nan 4.420 nan 0.000 0.275 269 P C 0.425 177.887 177.300 0.271 0.000 1.227 269 P CA -0.129 63.118 63.100 0.245 0.000 0.781 269 P CB 1.202 33.151 31.700 0.416 0.000 0.906 270 V N 3.247 123.303 119.914 0.236 0.000 2.493 270 V HA 0.339 4.459 4.120 0.000 0.000 0.292 270 V C 1.256 177.534 176.094 0.307 0.000 1.016 270 V CA 1.753 64.175 62.300 0.204 0.000 1.097 270 V CB -0.764 31.138 31.823 0.132 0.000 0.947 270 V HN 0.974 nan 8.190 nan 0.000 0.479 271 G N 3.931 112.874 108.800 0.238 0.000 2.232 271 G HA2 -0.213 3.747 3.960 0.000 0.000 0.226 271 G HA3 -0.213 3.747 3.960 0.000 0.000 0.226 271 G C 0.227 175.406 174.900 0.464 0.000 0.996 271 G CA 0.218 45.514 45.100 0.328 0.000 0.626 271 G HN 0.934 nan 8.290 nan 0.000 0.509 272 D N 1.362 121.996 120.400 0.389 0.000 2.361 272 D HA 0.517 5.157 4.640 0.000 0.000 0.239 272 D C 0.924 177.211 176.300 -0.021 0.000 1.200 272 D CA 1.214 55.195 54.000 -0.031 0.000 0.915 272 D CB 1.102 41.847 40.800 -0.092 0.000 1.170 272 D HN 0.498 nan 8.370 nan 0.000 0.444 273 T N -0.260 114.232 114.554 -0.104 0.000 2.885 273 T HA 0.631 4.981 4.350 0.000 0.000 0.285 273 T C -0.364 174.309 174.700 -0.045 0.000 1.019 273 T CA -0.853 61.219 62.100 -0.045 0.000 1.010 273 T CB 0.823 69.670 68.868 -0.036 0.000 1.022 273 T HN 0.242 nan 8.240 nan 0.000 0.466 274 L N 2.165 123.376 121.223 -0.021 0.000 2.329 274 L HA 0.749 5.089 4.340 0.000 0.000 0.279 274 L C 0.273 177.134 176.870 -0.014 0.000 1.014 274 L CA -0.597 54.235 54.840 -0.012 0.000 0.814 274 L CB 2.308 44.364 42.059 -0.004 0.000 1.257 274 L HN 0.917 nan 8.230 nan 0.000 0.424 275 T N 2.661 117.207 114.554 -0.013 0.000 2.864 275 T HA 0.555 4.905 4.350 0.000 0.000 0.299 275 T C -0.782 173.909 174.700 -0.014 0.000 1.166 275 T CA -0.578 61.513 62.100 -0.016 0.000 1.007 275 T CB 1.079 69.935 68.868 -0.020 0.000 1.219 275 T HN 0.304 nan 8.240 nan 0.000 0.506 276 L N 3.027 124.240 121.223 -0.017 0.000 2.416 276 L HA 0.393 4.733 4.340 0.000 0.000 0.272 276 L C 1.840 178.698 176.870 -0.021 0.000 1.161 276 L CA -0.435 54.395 54.840 -0.018 0.000 0.845 276 L CB 0.743 42.791 42.059 -0.019 0.000 1.119 276 L HN 0.936 nan 8.230 nan 0.000 0.464 277 A N 4.168 126.974 122.820 -0.024 0.000 1.930 277 A HA -0.151 4.169 4.320 0.000 0.000 0.217 277 A C 2.224 179.792 177.584 -0.027 0.000 1.175 277 A CA 1.452 53.471 52.037 -0.030 0.000 0.627 277 A CB -0.394 18.583 19.000 -0.039 0.000 0.815 277 A HN 0.939 nan 8.150 nan 0.000 0.443 278 R N -0.967 119.519 120.500 -0.023 0.000 2.148 278 R HA -0.015 4.325 4.340 0.000 0.000 0.223 278 R C 0.374 176.663 176.300 -0.018 0.000 1.088 278 R CA 1.584 57.672 56.100 -0.021 0.000 0.985 278 R CB -0.321 29.968 30.300 -0.019 0.000 0.880 278 R HN 0.389 nan 8.270 nan 0.000 0.451 279 N N 1.154 119.844 118.700 -0.018 0.000 2.733 279 N HA 0.259 4.999 4.740 0.000 0.000 0.271 279 N C -2.782 172.719 175.510 -0.016 0.000 1.720 279 N CA -2.186 50.855 53.050 -0.016 0.000 0.803 279 N CB 1.287 39.766 38.487 -0.014 0.000 1.208 279 N HN 0.040 nan 8.380 nan 0.000 0.498 280 P HA 0.195 nan 4.420 nan 0.000 0.275 280 P C -0.392 176.899 177.300 -0.015 0.000 1.228 280 P CA -0.335 62.754 63.100 -0.018 0.000 0.786 280 P CB 0.975 32.663 31.700 -0.021 0.000 0.927 281 A N 2.292 125.103 122.820 -0.015 0.000 2.498 281 A HA -0.008 4.312 4.320 0.000 0.000 0.239 281 A C 1.511 179.089 177.584 -0.011 0.000 1.068 281 A CA -0.094 51.937 52.037 -0.011 0.000 0.766 281 A CB -0.421 18.572 19.000 -0.011 0.000 1.003 281 A HN 0.711 nan 8.150 nan 0.000 0.497 282 E N 0.856 121.052 120.200 -0.007 0.000 2.150 282 E HA -0.090 4.260 4.350 0.000 0.000 0.193 282 E C 0.556 177.153 176.600 -0.004 0.000 0.985 282 E CA 1.048 57.445 56.400 -0.005 0.000 0.814 282 E CB 0.079 29.778 29.700 -0.002 0.000 0.752 282 E HN 0.574 nan 8.360 nan 0.000 0.466 283 K N -0.370 120.028 120.400 -0.002 0.000 2.427 283 K HA 0.483 4.803 4.320 0.000 0.000 0.252 283 K C -1.364 175.234 176.600 -0.003 0.000 0.931 283 K CA -0.586 55.701 56.287 0.001 0.000 0.793 283 K CB 1.816 34.322 32.500 0.010 0.000 1.211 283 K HN 0.022 nan 8.250 nan 0.000 0.426 284 A N 3.732 126.546 122.820 -0.009 0.000 2.386 284 A HA 0.318 4.638 4.320 0.000 0.000 0.248 284 A C -0.090 177.502 177.584 0.013 0.000 1.082 284 A CA -0.466 51.561 52.037 -0.017 0.000 0.789 284 A CB 0.066 19.035 19.000 -0.052 0.000 1.025 284 A HN 0.763 nan 8.150 nan 0.000 0.490 285 L N 1.799 123.033 121.223 0.019 0.000 2.483 285 L HA 0.185 4.525 4.340 0.000 0.000 0.276 285 L C -1.756 175.159 176.870 0.076 0.000 1.213 285 L CA -1.230 53.636 54.840 0.044 0.000 0.843 285 L CB -0.165 41.920 42.059 0.044 0.000 1.107 285 L HN 0.508 nan 8.230 nan 0.000 0.487 286 P HA 0.235 nan 4.420 nan 0.000 0.274 286 P C 0.578 177.959 177.300 0.135 0.000 1.237 286 P CA 0.085 63.246 63.100 0.101 0.000 0.793 286 P CB 0.982 32.728 31.700 0.077 0.000 0.977 287 G N 0.114 109.014 108.800 0.167 0.000 2.211 287 G HA2 -0.216 3.744 3.960 0.000 0.000 0.201 287 G HA3 -0.216 3.744 3.960 0.000 0.000 0.201 287 G C -0.122 174.960 174.900 0.304 0.000 0.997 287 G CA -0.543 44.675 45.100 0.196 0.000 0.652 287 G HN 0.534 nan 8.290 nan 0.000 0.500 288 F N 3.317 123.362 119.950 0.158 0.000 2.484 288 F HA 0.569 5.096 4.527 0.000 0.000 0.360 288 F C 0.644 176.502 175.800 0.098 0.000 1.101 288 F CA 0.650 58.761 58.000 0.185 0.000 1.251 288 F CB 0.553 39.623 39.000 0.117 0.000 1.132 288 F HN 0.364 nan 8.300 nan 0.000 0.570 289 K N 4.532 124.378 120.400 -0.922 0.000 2.610 289 K HA 0.328 4.648 4.320 0.000 0.000 0.278 289 K C -1.892 174.031 176.600 -1.128 0.000 0.964 289 K CA -1.262 54.440 56.287 -0.974 0.000 0.859 289 K CB 1.301 33.456 32.500 -0.573 0.000 1.434 289 K HN 0.285 nan 8.250 nan 0.000 0.410 290 K N 2.186 122.146 120.400 -0.734 0.000 2.268 290 K HA 0.242 4.562 4.320 0.000 0.000 0.276 290 K C -0.452 175.908 176.600 -0.400 0.000 1.080 290 K CA -0.590 55.419 56.287 -0.463 0.000 0.910 290 K CB 1.402 33.766 32.500 -0.227 0.000 1.163 290 K HN 0.502 nan 8.250 nan 0.000 0.465 291 V N 4.458 124.115 119.914 -0.428 0.000 2.585 291 V HA 0.030 4.150 4.120 0.000 0.000 0.296 291 V C 0.753 176.735 176.094 -0.186 0.000 1.035 291 V CA -0.047 62.067 62.300 -0.310 0.000 1.084 291 V CB 0.187 31.859 31.823 -0.252 0.000 0.953 291 V HN 0.494 nan 8.190 nan 0.000 0.483 292 K N 5.606 125.899 120.400 -0.179 0.000 2.143 292 K HA 0.430 4.750 4.320 0.000 0.000 0.272 292 K C -2.464 174.071 176.600 -0.109 0.000 1.001 292 K CA -1.712 54.489 56.287 -0.142 0.000 0.915 292 K CB 0.601 33.007 32.500 -0.158 0.000 1.047 292 K HN 0.416 nan 8.250 nan 0.000 0.458 293 P HA -0.146 nan 4.420 nan 0.000 0.263 293 P C -0.103 177.152 177.300 -0.074 0.000 1.168 293 P CA 0.469 63.479 63.100 -0.150 0.000 0.759 293 P CB 0.593 32.041 31.700 -0.420 0.000 0.782 294 Q N 2.067 121.853 119.800 -0.022 0.000 2.349 294 Q HA 0.097 4.437 4.340 0.000 0.000 0.209 294 Q C -0.284 175.789 176.000 0.123 0.000 0.920 294 Q CA 0.743 56.577 55.803 0.053 0.000 0.901 294 Q CB 0.544 29.315 28.738 0.055 0.000 1.021 294 Q HN 0.278 nan 8.270 nan 0.000 0.519 295 V N 1.066 121.036 119.914 0.092 0.000 2.709 295 V HA 0.401 4.521 4.120 0.000 0.000 0.308 295 V C -1.489 174.685 176.094 0.133 0.000 1.062 295 V CA -0.785 61.626 62.300 0.186 0.000 0.901 295 V CB 1.618 33.559 31.823 0.197 0.000 1.003 295 V HN 0.132 nan 8.190 nan 0.000 0.425 296 Y N 1.899 122.346 120.300 0.245 0.000 2.485 296 Y HA 0.854 5.404 4.550 0.000 0.000 0.345 296 Y C 0.297 176.365 175.900 0.281 0.000 0.998 296 Y CA -0.462 57.794 58.100 0.261 0.000 1.059 296 Y CB 2.389 40.968 38.460 0.198 0.000 1.234 296 Y HN 0.817 nan 8.280 nan 0.000 0.461 297 A N 0.854 123.954 122.820 0.466 0.000 2.606 297 A HA 0.767 5.088 4.320 0.000 0.000 0.293 297 A C -0.888 176.890 177.584 0.324 0.000 1.082 297 A CA -0.456 51.802 52.037 0.369 0.000 0.685 297 A CB 1.127 20.327 19.000 0.332 0.000 1.284 297 A HN 0.899 nan 8.150 nan 0.000 0.408 298 G N 0.343 109.312 108.800 0.282 0.000 2.335 298 G HA2 0.571 4.531 3.960 0.000 0.000 0.316 298 G HA3 0.571 4.531 3.960 0.000 0.000 0.316 298 G C -0.828 174.112 174.900 0.065 0.000 1.129 298 G CA -0.334 44.883 45.100 0.195 0.000 0.899 298 G HN 0.621 nan 8.290 nan 0.000 0.448 299 L N 1.959 123.055 121.223 -0.211 0.000 2.333 299 L HA 0.622 4.962 4.340 0.000 0.000 0.280 299 L C -1.010 175.649 176.870 -0.351 0.000 1.004 299 L CA -0.659 54.141 54.840 -0.065 0.000 0.820 299 L CB 1.689 43.910 42.059 0.271 0.000 1.247 299 L HN 0.401 nan 8.230 nan 0.000 0.416 300 F N 2.726 122.797 119.950 0.202 0.000 2.569 300 F HA 0.497 5.024 4.527 0.000 0.000 0.312 300 F C -2.389 173.431 175.800 0.034 0.000 1.109 300 F CA -2.358 55.762 58.000 0.200 0.000 0.919 300 F CB 1.836 40.927 39.000 0.152 0.000 1.211 300 F HN 0.230 nan 8.300 nan 0.000 0.446 301 P HA 0.151 nan 4.420 nan 0.000 0.275 301 P C 0.708 178.080 177.300 0.121 0.000 1.227 301 P CA -0.165 62.980 63.100 0.075 0.000 0.781 301 P CB 1.226 33.023 31.700 0.161 0.000 0.906 302 V N 1.309 121.259 119.914 0.060 0.000 2.261 302 V HA -0.159 3.961 4.120 0.000 0.000 0.246 302 V C 1.291 177.428 176.094 0.071 0.000 1.047 302 V CA 2.159 64.495 62.300 0.060 0.000 1.015 302 V CB -0.499 31.344 31.823 0.034 0.000 0.642 302 V HN 0.656 nan 8.190 nan 0.000 0.446 303 S N -0.527 115.217 115.700 0.073 0.000 2.429 303 S HA 0.216 4.686 4.470 0.000 0.000 0.302 303 S C 1.329 176.004 174.600 0.125 0.000 1.115 303 S CA -0.015 58.235 58.200 0.084 0.000 1.095 303 S CB 1.527 64.766 63.200 0.065 0.000 0.987 303 S HN 0.548 nan 8.310 nan 0.000 0.474 304 S N 3.303 119.086 115.700 0.138 0.000 2.440 304 S HA -0.128 4.342 4.470 0.000 0.000 0.238 304 S C 0.880 175.595 174.600 0.191 0.000 1.010 304 S CA 1.207 59.521 58.200 0.190 0.000 0.972 304 S CB -0.548 62.751 63.200 0.164 0.000 0.774 304 S HN 0.780 nan 8.310 nan 0.000 0.501 305 D N 1.884 122.366 120.400 0.137 0.000 2.403 305 D HA -0.001 4.639 4.640 0.000 0.000 0.227 305 D C 0.707 177.091 176.300 0.140 0.000 0.995 305 D CA 0.714 54.787 54.000 0.121 0.000 0.928 305 D CB -0.277 40.574 40.800 0.085 0.000 0.887 305 D HN 0.499 nan 8.370 nan 0.000 0.529 306 D N -1.376 119.127 120.400 0.172 0.000 2.398 306 D HA -0.047 4.593 4.640 0.000 0.000 0.210 306 D C 1.504 177.955 176.300 0.251 0.000 1.094 306 D CA -0.182 53.918 54.000 0.167 0.000 0.839 306 D CB 0.032 40.901 40.800 0.115 0.000 0.963 306 D HN 0.235 nan 8.370 nan 0.000 0.506 307 Y N 2.628 123.046 120.300 0.196 0.000 2.151 307 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 307 Y C 2.013 178.039 175.900 0.210 0.000 1.166 307 Y CA 1.712 59.968 58.100 0.261 0.000 1.163 307 Y CB 0.313 38.884 38.460 0.184 0.000 0.974 307 Y HN -0.122 nan 8.280 nan 0.000 0.511 308 E N 0.156 120.478 120.200 0.204 0.000 2.017 308 E HA -0.237 4.113 4.350 0.000 0.000 0.193 308 E C 2.478 179.071 176.600 -0.012 0.000 0.997 308 E CA 1.281 57.730 56.400 0.083 0.000 0.804 308 E CB -0.955 28.805 29.700 0.101 0.000 0.757 308 E HN 0.549 nan 8.360 nan 0.000 0.448 309 A N 1.233 124.071 122.820 0.031 0.000 1.933 309 A HA -0.167 4.153 4.320 0.000 0.000 0.218 309 A C 2.035 179.588 177.584 -0.052 0.000 1.175 309 A CA 1.170 53.203 52.037 -0.007 0.000 0.628 309 A CB -0.688 18.340 19.000 0.046 0.000 0.814 309 A HN 0.230 nan 8.150 nan 0.000 0.444 310 F N 0.723 120.558 119.950 -0.191 0.000 2.102 310 F HA -0.101 4.426 4.527 0.000 0.000 0.298 310 F C 2.261 177.779 175.800 -0.469 0.000 1.105 310 F CA 1.632 59.470 58.000 -0.270 0.000 1.239 310 F CB -0.647 38.280 39.000 -0.121 0.000 0.991 310 F HN 0.243 nan 8.300 nan 0.000 0.474 311 R N 0.146 120.334 120.500 -0.520 0.000 2.081 311 R HA -0.161 4.180 4.340 0.000 0.000 0.235 311 R C 1.868 177.820 176.300 -0.579 0.000 1.131 311 R CA 1.965 57.638 56.100 -0.713 0.000 0.960 311 R CB -0.401 29.666 30.300 -0.388 0.000 0.856 311 R HN 0.205 nan 8.270 nan 0.000 0.436 312 D N 0.031 120.204 120.400 -0.379 0.000 2.149 312 D HA -0.078 4.562 4.640 0.000 0.000 0.201 312 D C 1.677 177.711 176.300 -0.444 0.000 0.972 312 D CA 1.324 55.134 54.000 -0.317 0.000 0.835 312 D CB -0.185 40.502 40.800 -0.188 0.000 0.966 312 D HN 0.362 nan 8.370 nan 0.000 0.476 313 A N 0.687 123.141 122.820 -0.610 0.000 1.902 313 A HA -0.110 4.210 4.320 0.000 0.000 0.217 313 A C 2.351 179.522 177.584 -0.687 0.000 1.181 313 A CA 0.867 52.328 52.037 -0.960 0.000 0.623 313 A CB -0.779 17.528 19.000 -1.155 0.000 0.818 313 A HN 0.193 nan 8.150 nan 0.000 0.443 314 L N -0.667 120.088 121.223 -0.780 0.000 2.046 314 L HA -0.127 4.213 4.340 0.000 0.000 0.208 314 L C 2.837 179.250 176.870 -0.761 0.000 1.077 314 L CA 1.070 55.322 54.840 -0.980 0.000 0.747 314 L CB -0.778 40.183 42.059 -1.830 0.000 0.896 314 L HN 0.496 nan 8.230 nan 0.000 0.432 315 G N -0.097 108.348 108.800 -0.591 0.000 2.418 315 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 315 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 315 G C 1.694 176.483 174.900 -0.186 0.000 1.158 315 G CA 0.631 45.578 45.100 -0.254 0.000 0.771 315 G HN 0.286 nan 8.290 nan 0.000 0.545 316 K N -0.583 119.689 120.400 -0.214 0.000 2.026 316 K HA 0.009 4.329 4.320 0.000 0.000 0.208 316 K C 2.394 178.968 176.600 -0.043 0.000 1.048 316 K CA 0.793 57.018 56.287 -0.103 0.000 0.929 316 K CB -0.299 32.173 32.500 -0.048 0.000 0.713 316 K HN 0.138 nan 8.250 nan 0.000 0.439 317 L N 0.895 122.077 121.223 -0.069 0.000 2.191 317 L HA -0.117 4.223 4.340 0.000 0.000 0.212 317 L C 2.260 179.138 176.870 0.014 0.000 1.103 317 L CA 1.466 56.307 54.840 0.001 0.000 0.769 317 L CB -0.691 41.357 42.059 -0.018 0.000 0.908 317 L HN 0.066 nan 8.230 nan 0.000 0.438 318 S N -1.264 114.428 115.700 -0.015 0.000 2.481 318 S HA -0.004 4.466 4.470 0.000 0.000 0.231 318 S C 1.875 176.500 174.600 0.042 0.000 0.996 318 S CA 0.452 58.696 58.200 0.073 0.000 0.942 318 S CB -0.123 63.181 63.200 0.173 0.000 0.768 318 S HN 0.364 nan 8.310 nan 0.000 0.520 319 L N 0.592 121.804 121.223 -0.020 0.000 2.313 319 L HA 0.090 4.430 4.340 0.000 0.000 0.214 319 L C 1.373 178.263 176.870 0.033 0.000 1.119 319 L CA 0.904 55.701 54.840 -0.071 0.000 0.809 319 L CB -0.195 41.744 42.059 -0.199 0.000 0.933 319 L HN 0.267 nan 8.230 nan 0.000 0.449 320 N N -2.341 116.399 118.700 0.067 0.000 2.193 320 N HA 0.013 4.753 4.740 0.000 0.000 0.210 320 N C -0.203 175.350 175.510 0.072 0.000 1.215 320 N CA -0.058 53.056 53.050 0.106 0.000 0.901 320 N CB 0.781 39.343 38.487 0.125 0.000 1.060 320 N HN -0.028 nan 8.380 nan 0.000 0.508 321 D N 0.540 120.983 120.400 0.072 0.000 2.473 321 D HA 0.336 4.977 4.640 0.000 0.000 0.226 321 D C 0.469 176.828 176.300 0.098 0.000 1.089 321 D CA -0.295 53.769 54.000 0.107 0.000 0.883 321 D CB 1.190 42.094 40.800 0.174 0.000 1.029 321 D HN 0.174 nan 8.370 nan 0.000 0.517 322 A N 2.424 125.274 122.820 0.051 0.000 2.014 322 A HA -0.092 4.228 4.320 0.000 0.000 0.218 322 A C 1.662 179.369 177.584 0.205 0.000 1.163 322 A CA 1.342 53.395 52.037 0.027 0.000 0.652 322 A CB 0.052 19.044 19.000 -0.015 0.000 0.808 322 A HN 0.485 nan 8.150 nan 0.000 0.449 323 S N -1.398 114.408 115.700 0.176 0.000 2.578 323 S HA 0.361 4.831 4.470 0.000 0.000 0.231 323 S C 0.299 175.034 174.600 0.225 0.000 0.994 323 S CA -0.456 57.846 58.200 0.170 0.000 0.956 323 S CB -0.368 62.892 63.200 0.100 0.000 0.870 323 S HN 0.372 nan 8.310 nan 0.000 0.494 324 L N 2.649 124.030 121.223 0.262 0.000 2.462 324 L HA 0.408 4.748 4.340 0.000 0.000 0.272 324 L C -0.872 176.080 176.870 0.136 0.000 1.166 324 L CA -0.268 54.679 54.840 0.178 0.000 0.880 324 L CB 0.565 42.724 42.059 0.166 0.000 1.142 324 L HN 0.402 nan 8.230 nan 0.000 0.473 325 F N 6.898 126.749 119.950 -0.165 0.000 2.458 325 F HA 0.498 5.025 4.527 0.000 0.000 0.336 325 F C -0.832 174.903 175.800 -0.109 0.000 1.114 325 F CA -0.694 57.215 58.000 -0.152 0.000 0.987 325 F CB 1.077 39.986 39.000 -0.152 0.000 1.130 325 F HN 0.356 nan 8.300 nan 0.000 0.458 326 Y N 3.038 122.770 120.300 -0.947 0.000 2.457 326 Y HA 0.675 5.225 4.550 0.000 0.000 0.343 326 Y C -1.532 173.860 175.900 -0.847 0.000 0.994 326 Y CA -1.259 56.364 58.100 -0.794 0.000 1.031 326 Y CB 1.369 39.479 38.460 -0.584 0.000 1.246 326 Y HN 0.699 nan 8.280 nan 0.000 0.449 327 E N 5.264 125.240 120.200 -0.373 0.000 2.290 327 E HA 0.446 4.796 4.350 0.000 0.000 0.274 327 E C -3.088 173.596 176.600 0.139 0.000 0.889 327 E CA -2.805 53.478 56.400 -0.194 0.000 0.760 327 E CB 2.678 32.279 29.700 -0.165 0.000 1.206 327 E HN 0.464 nan 8.360 nan 0.000 0.419 328 P HA 0.015 nan 4.420 nan 0.000 0.264 328 P C -0.994 176.315 177.300 0.015 0.000 1.193 328 P CA 0.430 63.518 63.100 -0.019 0.000 0.763 328 P CB 0.669 32.385 31.700 0.026 0.000 0.810 329 E N 2.024 122.215 120.200 -0.014 0.000 2.304 329 E HA 0.461 4.811 4.350 0.000 0.000 0.277 329 E C -1.462 175.298 176.600 0.267 0.000 0.898 329 E CA -0.693 55.792 56.400 0.142 0.000 0.764 329 E CB 1.419 31.237 29.700 0.196 0.000 1.216 329 E HN 0.386 nan 8.360 nan 0.000 0.419 330 S N 2.048 117.869 115.700 0.201 0.000 2.557 330 S HA 0.658 5.128 4.470 0.000 0.000 0.291 330 S C -0.797 173.761 174.600 -0.070 0.000 1.116 330 S CA -0.885 57.352 58.200 0.062 0.000 0.992 330 S CB 1.708 64.820 63.200 -0.148 0.000 1.028 330 S HN 0.299 nan 8.310 nan 0.000 0.484 331 S N 1.987 117.569 115.700 -0.197 0.000 2.549 331 S HA 0.431 4.901 4.470 0.000 0.000 0.297 331 S C 1.491 175.925 174.600 -0.277 0.000 1.115 331 S CA -0.438 57.619 58.200 -0.238 0.000 1.059 331 S CB 1.616 64.615 63.200 -0.334 0.000 1.046 331 S HN 0.969 nan 8.310 nan 0.000 0.506 332 S N 2.621 118.198 115.700 -0.205 0.000 2.381 332 S HA -0.267 4.203 4.470 0.000 0.000 0.230 332 S C 1.737 176.228 174.600 -0.182 0.000 1.052 332 S CA 1.312 59.403 58.200 -0.182 0.000 1.068 332 S CB -0.711 62.415 63.200 -0.124 0.000 0.918 332 S HN 0.842 nan 8.310 nan 0.000 0.448 333 A N 1.070 123.785 122.820 -0.175 0.000 1.924 333 A HA 0.474 4.794 4.320 0.000 0.000 0.211 333 A C 2.235 179.712 177.584 -0.178 0.000 1.198 333 A CA 0.583 52.532 52.037 -0.147 0.000 0.657 333 A CB -0.479 18.450 19.000 -0.118 0.000 0.852 333 A HN 0.472 nan 8.150 nan 0.000 0.454 334 L N -0.865 120.189 121.223 -0.282 0.000 2.418 334 L HA 0.261 4.601 4.340 0.000 0.000 0.218 334 L C 1.393 178.105 176.870 -0.263 0.000 1.125 334 L CA 0.498 55.123 54.840 -0.360 0.000 0.835 334 L CB -0.581 41.012 42.059 -0.776 0.000 0.953 334 L HN 0.642 nan 8.230 nan 0.000 0.454 335 G N -0.391 108.252 108.800 -0.261 0.000 2.698 335 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 335 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 335 G C -0.578 174.232 174.900 -0.151 0.000 1.345 335 G CA -0.812 44.164 45.100 -0.206 0.000 0.871 335 G HN -0.068 nan 8.290 nan 0.000 0.540 336 F N 1.575 121.571 119.950 0.076 0.000 2.427 336 F HA 0.584 5.111 4.527 0.000 0.000 0.352 336 F C 1.365 177.409 175.800 0.407 0.000 1.100 336 F CA 1.364 59.407 58.000 0.072 0.000 1.191 336 F CB 1.477 40.231 39.000 -0.409 0.000 1.128 336 F HN 0.934 nan 8.300 nan 0.000 0.533 337 G N 1.775 110.909 108.800 0.557 0.000 2.933 337 G HA2 0.653 4.613 3.960 0.000 0.000 0.203 337 G HA3 0.653 4.613 3.960 0.000 0.000 0.203 337 G C -1.997 172.645 174.900 -0.430 0.000 1.170 337 G CA -0.616 44.638 45.100 0.258 0.000 0.880 337 G HN 0.270 nan 8.290 nan 0.000 0.573 338 F N -0.003 119.817 119.950 -0.217 0.000 2.581 338 F HA 0.601 5.128 4.527 0.000 0.000 0.311 338 F C 0.152 175.834 175.800 -0.197 0.000 1.113 338 F CA -0.701 57.184 58.000 -0.192 0.000 0.935 338 F CB 2.564 41.356 39.000 -0.346 0.000 1.232 338 F HN 0.305 nan 8.300 nan 0.000 0.445 339 R N 2.306 122.874 120.500 0.115 0.000 2.254 339 R HA 0.699 5.039 4.340 0.000 0.000 0.318 339 R C -1.541 174.858 176.300 0.166 0.000 1.031 339 R CA -0.104 56.095 56.100 0.164 0.000 0.905 339 R CB 0.671 31.106 30.300 0.225 0.000 1.050 339 R HN 0.789 nan 8.270 nan 0.000 0.456 340 C N 2.822 122.236 119.300 0.190 0.000 2.507 340 C HA 0.657 5.117 4.460 0.000 0.000 0.319 340 C C 0.358 175.230 174.990 -0.197 0.000 1.208 340 C CA -0.639 58.353 59.018 -0.044 0.000 1.619 340 C CB 1.576 29.260 27.740 -0.094 0.000 2.230 340 C HN 0.947 nan 8.230 nan 0.000 0.492 341 G N 1.724 110.238 108.800 -0.478 0.000 2.415 341 G HA2 0.795 4.755 3.960 0.000 0.000 0.327 341 G HA3 0.795 4.755 3.960 0.000 0.000 0.327 341 G C -1.270 173.091 174.900 -0.898 0.000 1.182 341 G CA -0.081 44.535 45.100 -0.806 0.000 0.924 341 G HN 0.516 nan 8.290 nan 0.000 0.470 342 F N 0.057 119.896 119.950 -0.186 0.000 2.620 342 F HA 0.397 4.924 4.527 0.000 0.000 0.320 342 F C 1.051 176.913 175.800 0.103 0.000 1.069 342 F CA -0.975 57.056 58.000 0.053 0.000 0.953 342 F CB 2.046 41.015 39.000 -0.051 0.000 1.322 342 F HN 0.248 nan 8.300 nan 0.000 0.479 343 L N 1.134 122.651 121.223 0.490 0.000 2.552 343 L HA 0.325 4.665 4.340 0.000 0.000 0.227 343 L C 0.931 177.853 176.870 0.086 0.000 1.146 343 L CA 0.744 55.669 54.840 0.142 0.000 0.858 343 L CB -0.817 41.220 42.059 -0.038 0.000 0.969 343 L HN 0.862 nan 8.230 nan 0.000 0.451 344 G N -1.806 107.091 108.800 0.163 0.000 2.367 344 G HA2 0.068 4.028 3.960 0.000 0.000 0.272 344 G HA3 0.068 4.028 3.960 0.000 0.000 0.272 344 G C -0.120 174.822 174.900 0.070 0.000 1.271 344 G CA -0.630 44.540 45.100 0.117 0.000 0.893 344 G HN -0.174 nan 8.290 nan 0.000 0.485 345 L N 0.661 121.923 121.223 0.065 0.000 1.973 345 L HA 0.017 4.357 4.340 0.000 0.000 0.208 345 L C 2.905 179.687 176.870 -0.146 0.000 1.073 345 L CA 1.626 56.452 54.840 -0.024 0.000 0.746 345 L CB -0.382 41.697 42.059 0.033 0.000 0.891 345 L HN 0.570 nan 8.230 nan 0.000 0.433 346 L N -2.516 118.582 121.223 -0.207 0.000 2.395 346 L HA -0.132 4.208 4.340 0.000 0.000 0.218 346 L C 2.369 179.153 176.870 -0.143 0.000 1.130 346 L CA 1.540 56.231 54.840 -0.248 0.000 0.826 346 L CB -2.305 39.522 42.059 -0.386 0.000 0.941 346 L HN 0.316 nan 8.230 nan 0.000 0.451 347 H N 1.143 120.073 119.070 -0.233 0.000 2.352 347 H HA -0.196 4.360 4.556 0.000 0.000 0.299 347 H C 2.331 177.580 175.328 -0.131 0.000 1.097 347 H CA 2.446 58.470 56.048 -0.041 0.000 1.311 347 H CB -0.150 29.634 29.762 0.037 0.000 1.377 347 H HN 0.324 nan 8.280 nan 0.000 0.504 348 M N -0.011 119.253 119.600 -0.560 0.000 2.117 348 M HA -0.160 4.320 4.480 0.000 0.000 0.262 348 M C 1.878 177.825 176.300 -0.589 0.000 1.065 348 M CA 2.118 56.682 55.300 -1.226 0.000 1.114 348 M CB 0.008 31.911 32.600 -1.162 0.000 1.361 348 M HN 0.367 nan 8.290 nan 0.000 0.408 349 E N 0.215 120.220 120.200 -0.325 0.000 2.152 349 E HA -0.128 4.222 4.350 0.000 0.000 0.192 349 E C 1.906 178.433 176.600 -0.122 0.000 0.983 349 E CA 1.313 57.599 56.400 -0.190 0.000 0.818 349 E CB -0.125 29.489 29.700 -0.143 0.000 0.758 349 E HN 0.590 nan 8.360 nan 0.000 0.467 350 I N 0.700 121.219 120.570 -0.084 0.000 2.252 350 I HA -0.249 3.922 4.170 0.000 0.000 0.245 350 I C 2.237 178.346 176.117 -0.012 0.000 1.102 350 I CA 1.008 62.301 61.300 -0.012 0.000 1.385 350 I CB -0.059 37.992 38.000 0.084 0.000 1.064 350 I HN 0.117 nan 8.210 nan 0.000 0.414 351 I N 0.166 120.708 120.570 -0.047 0.000 2.315 351 I HA -0.285 3.886 4.170 0.000 0.000 0.248 351 I C 2.534 178.651 176.117 -0.000 0.000 1.117 351 I CA 1.283 62.585 61.300 0.004 0.000 1.404 351 I CB -0.182 37.852 38.000 0.056 0.000 1.071 351 I HN 0.288 nan 8.210 nan 0.000 0.419 352 Q N -0.004 119.751 119.800 -0.075 0.000 2.079 352 Q HA -0.226 4.114 4.340 0.000 0.000 0.200 352 Q C 2.179 178.162 176.000 -0.027 0.000 0.974 352 Q CA 1.190 56.961 55.803 -0.053 0.000 0.840 352 Q CB -0.098 28.582 28.738 -0.097 0.000 0.898 352 Q HN 0.389 nan 8.270 nan 0.000 0.430 353 E N 0.876 121.056 120.200 -0.034 0.000 2.106 353 E HA -0.190 4.160 4.350 0.000 0.000 0.192 353 E C 1.940 178.532 176.600 -0.013 0.000 0.984 353 E CA 0.880 57.265 56.400 -0.026 0.000 0.806 353 E CB 0.126 29.806 29.700 -0.033 0.000 0.750 353 E HN 0.158 nan 8.360 nan 0.000 0.458 354 R N -0.213 120.291 120.500 0.007 0.000 2.066 354 R HA -0.100 4.240 4.340 0.000 0.000 0.232 354 R C 2.433 178.791 176.300 0.098 0.000 1.131 354 R CA 0.753 56.868 56.100 0.025 0.000 0.955 354 R CB -0.200 30.138 30.300 0.063 0.000 0.851 354 R HN 0.088 nan 8.270 nan 0.000 0.432 355 L N 1.335 122.648 121.223 0.150 0.000 2.127 355 L HA -0.171 4.169 4.340 0.000 0.000 0.211 355 L C 2.205 179.143 176.870 0.114 0.000 1.089 355 L CA 1.807 56.767 54.840 0.198 0.000 0.757 355 L CB -0.770 41.345 42.059 0.094 0.000 0.899 355 L HN 0.351 nan 8.230 nan 0.000 0.434 356 E N -1.041 119.181 120.200 0.037 0.000 2.086 356 E HA -0.111 4.239 4.350 0.000 0.000 0.190 356 E C 2.240 178.836 176.600 -0.007 0.000 0.975 356 E CA 0.410 56.811 56.400 0.003 0.000 0.813 356 E CB 0.244 29.934 29.700 -0.017 0.000 0.768 356 E HN 0.409 nan 8.360 nan 0.000 0.457 357 R N 0.256 120.739 120.500 -0.028 0.000 2.064 357 R HA 0.040 4.380 4.340 0.000 0.000 0.221 357 R C 2.335 178.568 176.300 -0.112 0.000 1.136 357 R CA 0.882 56.946 56.100 -0.059 0.000 0.980 357 R CB -0.167 30.095 30.300 -0.063 0.000 0.876 357 R HN 0.182 nan 8.270 nan 0.000 0.437 358 E N -0.139 119.942 120.200 -0.199 0.000 2.106 358 E HA -0.146 4.204 4.350 0.000 0.000 0.192 358 E C 0.871 177.163 176.600 -0.514 0.000 0.984 358 E CA 1.170 57.315 56.400 -0.426 0.000 0.806 358 E CB 0.157 29.451 29.700 -0.677 0.000 0.750 358 E HN 0.377 nan 8.360 nan 0.000 0.458 359 Y N -0.280 120.008 120.300 -0.019 0.000 2.481 359 Y HA 0.127 4.677 4.550 0.000 0.000 0.247 359 Y C 0.005 175.896 175.900 -0.015 0.000 1.151 359 Y CA -0.393 57.699 58.100 -0.014 0.000 1.238 359 Y CB 0.555 39.009 38.460 -0.009 0.000 1.179 359 Y HN -0.135 nan 8.280 nan 0.000 0.524 360 D N 1.244 121.687 120.400 0.071 0.000 2.737 360 D HA -0.201 4.439 4.640 0.000 0.000 0.238 360 D C -1.129 175.195 176.300 0.039 0.000 1.157 360 D CA 0.650 54.672 54.000 0.037 0.000 0.694 360 D CB -1.027 39.787 40.800 0.025 0.000 1.021 360 D HN 0.318 nan 8.370 nan 0.000 0.420 361 L N 1.337 122.576 121.223 0.028 0.000 2.325 361 L HA 0.394 4.734 4.340 0.000 0.000 0.281 361 L C 0.168 177.005 176.870 -0.054 0.000 1.004 361 L CA -1.004 53.824 54.840 -0.021 0.000 0.823 361 L CB 1.616 43.636 42.059 -0.065 0.000 1.236 361 L HN -0.108 nan 8.230 nan 0.000 0.415 362 D N 5.333 125.705 120.400 -0.048 0.000 2.339 362 D HA 0.437 5.077 4.640 0.000 0.000 0.241 362 D C -0.384 175.871 176.300 -0.075 0.000 1.183 362 D CA 0.188 54.161 54.000 -0.045 0.000 0.859 362 D CB 1.233 42.023 40.800 -0.016 0.000 1.067 362 D HN 0.232 nan 8.370 nan 0.000 0.484 363 L N 2.465 123.633 121.223 -0.091 0.000 2.346 363 L HA 0.465 4.805 4.340 0.000 0.000 0.274 363 L C 0.104 176.967 176.870 -0.012 0.000 1.007 363 L CA -1.105 53.667 54.840 -0.113 0.000 0.818 363 L CB 2.072 43.983 42.059 -0.246 0.000 1.284 363 L HN 0.089 nan 8.230 nan 0.000 0.424 364 I N 1.620 122.225 120.570 0.058 0.000 2.371 364 I HA 0.193 4.363 4.170 0.000 0.000 0.290 364 I C 0.398 176.623 176.117 0.180 0.000 1.028 364 I CA 0.261 61.638 61.300 0.128 0.000 1.345 364 I CB 1.240 39.347 38.000 0.179 0.000 1.407 364 I HN 0.560 nan 8.210 nan 0.000 0.501 365 T N 4.790 119.433 114.554 0.149 0.000 2.906 365 T HA 0.352 4.702 4.350 0.000 0.000 0.302 365 T C 0.186 174.993 174.700 0.178 0.000 1.002 365 T CA -0.535 61.663 62.100 0.164 0.000 0.988 365 T CB 0.586 69.510 68.868 0.093 0.000 0.972 365 T HN 0.819 nan 8.240 nan 0.000 0.447 366 T N 3.047 117.747 114.554 0.244 0.000 2.855 366 T HA 0.536 4.886 4.350 0.000 0.000 0.314 366 T C 0.871 175.676 174.700 0.177 0.000 1.077 366 T CA -0.290 61.941 62.100 0.217 0.000 1.095 366 T CB 0.342 69.375 68.868 0.275 0.000 0.987 366 T HN 0.994 nan 8.240 nan 0.000 0.546 367 A N 4.130 127.040 122.820 0.151 0.000 2.546 367 A HA 0.428 4.748 4.320 0.000 0.000 0.243 367 A C -1.576 176.109 177.584 0.168 0.000 1.063 367 A CA -1.154 50.967 52.037 0.139 0.000 0.757 367 A CB -0.817 18.256 19.000 0.122 0.000 0.991 367 A HN 0.848 nan 8.150 nan 0.000 0.503 368 P HA 0.238 nan 4.420 nan 0.000 0.269 368 P C -0.208 177.215 177.300 0.205 0.000 1.215 368 P CA 0.211 63.427 63.100 0.192 0.000 0.780 368 P CB 0.945 32.737 31.700 0.152 0.000 0.898 369 T N 0.245 114.951 114.554 0.253 0.000 2.952 369 T HA 0.496 4.846 4.350 0.000 0.000 0.305 369 T C -0.411 174.449 174.700 0.268 0.000 1.064 369 T CA -0.658 61.597 62.100 0.259 0.000 1.008 369 T CB 0.893 69.919 68.868 0.264 0.000 1.078 369 T HN 0.280 nan 8.240 nan 0.000 0.459 370 V N 2.248 122.261 119.914 0.166 0.000 3.234 370 V HA 0.853 4.973 4.120 0.000 0.000 0.317 370 V C 0.045 176.111 176.094 -0.047 0.000 1.081 370 V CA -0.779 61.547 62.300 0.043 0.000 1.037 370 V CB 1.274 33.033 31.823 -0.106 0.000 1.148 370 V HN 0.740 nan 8.190 nan 0.000 0.453 371 V N 2.124 122.052 119.914 0.022 0.000 2.461 371 V HA 0.353 4.473 4.120 0.000 0.000 0.275 371 V C -0.608 175.556 176.094 0.115 0.000 1.047 371 V CA -0.055 62.322 62.300 0.129 0.000 0.955 371 V CB -0.028 31.929 31.823 0.224 0.000 0.988 371 V HN 0.780 nan 8.190 nan 0.000 0.471 372 Y N 2.004 122.484 120.300 0.301 0.000 2.387 372 Y HA 0.424 4.974 4.550 0.000 0.000 0.336 372 Y C 0.477 176.383 175.900 0.011 0.000 1.067 372 Y CA -0.782 57.468 58.100 0.250 0.000 1.114 372 Y CB 1.444 39.987 38.460 0.138 0.000 1.208 372 Y HN 0.617 nan 8.280 nan 0.000 0.458 373 E N 2.713 122.796 120.200 -0.194 0.000 2.052 373 E HA 0.410 4.761 4.350 0.000 0.000 0.283 373 E C -1.518 174.897 176.600 -0.308 0.000 1.071 373 E CA -0.344 55.686 56.400 -0.617 0.000 0.851 373 E CB 0.502 29.502 29.700 -1.167 0.000 1.066 373 E HN 0.436 nan 8.360 nan 0.000 0.396 374 V N 4.724 124.456 119.914 -0.304 0.000 2.398 374 V HA 0.232 4.352 4.120 0.000 0.000 0.286 374 V C -0.057 175.940 176.094 -0.161 0.000 1.026 374 V CA -0.703 61.501 62.300 -0.161 0.000 0.868 374 V CB 1.486 33.248 31.823 -0.102 0.000 0.982 374 V HN 0.694 nan 8.190 nan 0.000 0.443 375 E N 2.899 123.061 120.200 -0.064 0.000 2.109 375 E HA 0.351 4.701 4.350 0.000 0.000 0.278 375 E C -0.251 176.381 176.600 0.053 0.000 0.954 375 E CA -0.463 55.940 56.400 0.004 0.000 0.779 375 E CB 1.035 30.807 29.700 0.121 0.000 1.093 375 E HN 0.751 nan 8.360 nan 0.000 0.401 376 T N 3.112 117.669 114.554 0.005 0.000 2.903 376 T HA -0.087 4.263 4.350 0.000 0.000 0.314 376 T C 1.367 176.091 174.700 0.040 0.000 1.078 376 T CA 0.239 62.346 62.100 0.010 0.000 1.114 376 T CB 1.212 70.067 68.868 -0.022 0.000 0.987 376 T HN 0.663 nan 8.240 nan 0.000 0.548 377 T N 1.835 116.419 114.554 0.050 0.000 2.624 377 T HA -0.162 4.188 4.350 0.000 0.000 0.268 377 T C 1.405 176.083 174.700 -0.036 0.000 1.041 377 T CA 1.849 63.974 62.100 0.042 0.000 1.159 377 T CB -0.348 68.542 68.868 0.038 0.000 0.863 377 T HN 0.594 nan 8.240 nan 0.000 0.434 378 S N 1.911 117.591 115.700 -0.034 0.000 2.686 378 S HA 0.207 4.677 4.470 0.000 0.000 0.324 378 S C 0.017 174.578 174.600 -0.065 0.000 1.172 378 S CA -0.528 57.641 58.200 -0.051 0.000 1.127 378 S CB -0.542 62.637 63.200 -0.035 0.000 1.338 378 S HN 0.412 nan 8.310 nan 0.000 0.547 379 R N 3.827 124.264 120.500 -0.104 0.000 2.501 379 R HA 0.034 4.374 4.340 0.000 0.000 0.319 379 R C 0.305 176.559 176.300 -0.076 0.000 0.913 379 R CA 0.733 56.762 56.100 -0.118 0.000 1.104 379 R CB -0.187 30.007 30.300 -0.176 0.000 0.901 379 R HN 0.791 nan 8.270 nan 0.000 0.407 380 E N 0.125 120.286 120.200 -0.065 0.000 2.431 380 E HA 0.141 4.491 4.350 0.000 0.000 0.287 380 E C -1.579 174.969 176.600 -0.086 0.000 1.032 380 E CA -0.912 55.451 56.400 -0.062 0.000 0.839 380 E CB 0.927 30.596 29.700 -0.051 0.000 1.218 380 E HN 0.133 nan 8.360 nan 0.000 0.424 381 V N 3.473 123.318 119.914 -0.115 0.000 2.383 381 V HA 0.481 4.601 4.120 0.000 0.000 0.275 381 V C 0.330 176.229 176.094 -0.324 0.000 1.036 381 V CA -0.238 61.927 62.300 -0.225 0.000 0.889 381 V CB 0.366 32.054 31.823 -0.224 0.000 0.985 381 V HN 0.620 nan 8.190 nan 0.000 0.459 382 I N 2.116 122.436 120.570 -0.416 0.000 3.002 382 I HA 0.738 4.908 4.170 0.000 0.000 0.310 382 I C -1.530 174.223 176.117 -0.607 0.000 1.087 382 I CA -1.095 59.968 61.300 -0.394 0.000 1.017 382 I CB 2.413 40.322 38.000 -0.151 0.000 1.226 382 I HN 0.398 nan 8.210 nan 0.000 0.443 383 Y N 2.107 122.374 120.300 -0.056 0.000 2.409 383 Y HA 0.716 5.266 4.550 0.000 0.000 0.343 383 Y C -0.499 175.393 175.900 -0.014 0.000 0.973 383 Y CA -1.050 57.022 58.100 -0.045 0.000 1.064 383 Y CB 2.303 40.732 38.460 -0.051 0.000 1.207 383 Y HN 0.270 nan 8.280 nan 0.000 0.452 384 V N 3.639 123.660 119.914 0.178 0.000 2.407 384 V HA 0.194 4.314 4.120 0.000 0.000 0.291 384 V C -0.307 175.846 176.094 0.100 0.000 1.018 384 V CA -0.719 61.651 62.300 0.116 0.000 0.842 384 V CB 1.387 33.279 31.823 0.115 0.000 0.996 384 V HN 0.877 nan 8.190 nan 0.000 0.426 385 D N 2.349 122.708 120.400 -0.067 0.000 2.146 385 D HA -0.003 4.637 4.640 0.000 0.000 0.209 385 D C 1.070 177.265 176.300 -0.176 0.000 0.973 385 D CA 1.122 54.928 54.000 -0.322 0.000 0.860 385 D CB 0.275 40.632 40.800 -0.738 0.000 1.015 385 D HN 0.635 nan 8.370 nan 0.000 0.465 386 S N 0.611 116.252 115.700 -0.098 0.000 2.437 386 S HA 0.372 4.842 4.470 0.000 0.000 0.305 386 S C -2.200 172.424 174.600 0.041 0.000 1.109 386 S CA -1.368 56.833 58.200 0.001 0.000 1.099 386 S CB 2.636 65.843 63.200 0.012 0.000 1.004 386 S HN -0.274 nan 8.310 nan 0.000 0.475 387 P HA -0.203 nan 4.420 nan 0.000 0.218 387 P C 1.487 178.800 177.300 0.021 0.000 1.154 387 P CA 1.797 64.923 63.100 0.044 0.000 0.872 387 P CB -0.187 31.547 31.700 0.058 0.000 0.790 388 S N -1.745 113.973 115.700 0.030 0.000 2.584 388 S HA -0.054 4.416 4.470 0.000 0.000 0.240 388 S C 1.292 175.900 174.600 0.012 0.000 0.975 388 S CA 0.856 59.069 58.200 0.021 0.000 0.949 388 S CB -0.770 62.448 63.200 0.031 0.000 0.761 388 S HN 0.256 nan 8.310 nan 0.000 0.536 389 K N -0.098 120.307 120.400 0.009 0.000 2.402 389 K HA 0.351 4.671 4.320 0.000 0.000 0.204 389 K C -0.378 176.219 176.600 -0.006 0.000 1.056 389 K CA -0.402 55.886 56.287 0.002 0.000 1.069 389 K CB 0.324 32.825 32.500 0.002 0.000 0.888 389 K HN 0.235 nan 8.250 nan 0.000 0.546 390 L N 3.688 124.904 121.223 -0.013 0.000 2.513 390 L HA 0.075 4.415 4.340 0.000 0.000 0.272 390 L C -2.041 174.812 176.870 -0.028 0.000 1.187 390 L CA -1.416 53.406 54.840 -0.030 0.000 0.895 390 L CB 0.047 42.073 42.059 -0.055 0.000 1.147 390 L HN 0.008 nan 8.230 nan 0.000 0.483 391 P HA 0.108 nan 4.420 nan 0.000 0.270 391 P C -0.893 176.392 177.300 -0.025 0.000 1.223 391 P CA -0.482 62.604 63.100 -0.024 0.000 0.785 391 P CB 0.360 32.045 31.700 -0.025 0.000 0.923 392 A N 1.750 124.560 122.820 -0.018 0.000 2.555 392 A HA 0.051 4.371 4.320 0.000 0.000 0.233 392 A C 1.727 179.299 177.584 -0.019 0.000 1.060 392 A CA -0.121 51.906 52.037 -0.016 0.000 0.759 392 A CB -0.463 18.531 19.000 -0.010 0.000 0.995 392 A HN 0.394 nan 8.150 nan 0.000 0.506 393 V N 2.121 122.023 119.914 -0.021 0.000 2.380 393 V HA -0.328 3.792 4.120 0.000 0.000 0.251 393 V C 1.946 178.029 176.094 -0.018 0.000 1.063 393 V CA 2.584 64.868 62.300 -0.026 0.000 1.055 393 V CB -1.383 30.424 31.823 -0.026 0.000 0.657 393 V HN 0.935 nan 8.190 nan 0.000 0.455 394 N N 0.918 119.613 118.700 -0.010 0.000 2.364 394 N HA -0.110 4.630 4.740 0.000 0.000 0.183 394 N C 1.386 176.899 175.510 0.006 0.000 1.022 394 N CA 1.190 54.239 53.050 -0.002 0.000 0.883 394 N CB -0.433 38.053 38.487 -0.000 0.000 0.965 394 N HN 0.534 nan 8.380 nan 0.000 0.438 395 N N 0.133 118.834 118.700 0.002 0.000 2.254 395 N HA 0.144 4.884 4.740 0.000 0.000 0.190 395 N C -0.306 175.215 175.510 0.018 0.000 1.107 395 N CA 0.043 53.098 53.050 0.009 0.000 0.869 395 N CB 0.890 39.376 38.487 -0.002 0.000 0.983 395 N HN 0.268 nan 8.380 nan 0.000 0.487 396 I N 1.820 122.394 120.570 0.007 0.000 2.363 396 I HA -0.035 4.135 4.170 0.000 0.000 0.292 396 I C 1.327 177.465 176.117 0.036 0.000 1.075 396 I CA -0.319 60.984 61.300 0.005 0.000 1.333 396 I CB 0.467 38.444 38.000 -0.038 0.000 1.415 396 I HN 0.019 nan 8.210 nan 0.000 0.502 397 Y N 6.715 126.990 120.300 -0.040 0.000 2.176 397 Y HA 0.111 4.661 4.550 0.000 0.000 0.291 397 Y C 0.717 176.600 175.900 -0.030 0.000 1.122 397 Y CA 1.044 59.124 58.100 -0.032 0.000 1.128 397 Y CB 0.391 38.832 38.460 -0.031 0.000 1.005 397 Y HN 0.520 nan 8.280 nan 0.000 0.509 398 E N 0.316 120.414 120.200 -0.170 0.000 2.290 398 E HA 0.346 4.696 4.350 0.000 0.000 0.274 398 E C -2.225 174.324 176.600 -0.084 0.000 0.889 398 E CA -0.945 55.312 56.400 -0.239 0.000 0.760 398 E CB 1.825 31.381 29.700 -0.239 0.000 1.206 398 E HN 0.124 nan 8.360 nan 0.000 0.419 399 L N 4.570 125.746 121.223 -0.078 0.000 2.301 399 L HA 0.443 4.783 4.340 0.000 0.000 0.278 399 L C -1.002 175.895 176.870 0.044 0.000 1.022 399 L CA -0.226 54.593 54.840 -0.036 0.000 0.854 399 L CB 0.633 42.646 42.059 -0.077 0.000 1.226 399 L HN 0.448 nan 8.230 nan 0.000 0.429 400 R N 3.558 124.110 120.500 0.087 0.000 2.221 400 R HA 0.339 4.679 4.340 0.000 0.000 0.327 400 R C -0.318 176.243 176.300 0.435 0.000 1.033 400 R CA -0.295 55.927 56.100 0.204 0.000 0.887 400 R CB 1.137 31.526 30.300 0.149 0.000 1.057 400 R HN 0.662 nan 8.270 nan 0.000 0.455 401 E N 5.758 126.239 120.200 0.468 0.000 2.204 401 E HA 0.347 4.697 4.350 0.000 0.000 0.276 401 E C -2.339 174.485 176.600 0.374 0.000 0.974 401 E CA -2.364 54.355 56.400 0.531 0.000 0.815 401 E CB 1.568 31.539 29.700 0.451 0.000 1.119 401 E HN 0.228 nan 8.360 nan 0.000 0.393 402 P HA 0.164 nan 4.420 nan 0.000 0.276 402 P C -0.572 176.642 177.300 -0.144 0.000 1.230 402 P CA -0.233 62.804 63.100 -0.106 0.000 0.776 402 P CB 0.676 32.343 31.700 -0.056 0.000 0.888 403 I N 2.062 122.442 120.570 -0.316 0.000 2.412 403 I HA 0.506 4.677 4.170 0.000 0.000 0.296 403 I C 0.538 176.468 176.117 -0.310 0.000 0.987 403 I CA -1.256 59.893 61.300 -0.252 0.000 1.180 403 I CB 1.221 39.089 38.000 -0.220 0.000 1.340 403 I HN 0.356 nan 8.210 nan 0.000 0.455 404 A N 5.157 127.875 122.820 -0.169 0.000 2.330 404 A HA 0.492 4.813 4.320 0.000 0.000 0.327 404 A C -0.152 177.386 177.584 -0.077 0.000 1.155 404 A CA -0.624 51.363 52.037 -0.082 0.000 0.803 404 A CB 0.935 19.956 19.000 0.035 0.000 1.208 404 A HN 0.754 nan 8.150 nan 0.000 0.477 405 E N 1.542 121.703 120.200 -0.065 0.000 2.130 405 E HA 0.383 4.733 4.350 0.000 0.000 0.284 405 E C -1.205 175.301 176.600 -0.158 0.000 1.018 405 E CA -0.368 55.955 56.400 -0.128 0.000 0.817 405 E CB 0.446 30.066 29.700 -0.134 0.000 1.078 405 E HN 0.669 nan 8.360 nan 0.000 0.396 406 C N 4.992 124.200 119.300 -0.154 0.000 2.264 406 C HA 0.355 4.815 4.460 0.000 0.000 0.324 406 C C -0.658 174.262 174.990 -0.117 0.000 1.267 406 C CA -0.916 58.086 59.018 -0.026 0.000 1.618 406 C CB -0.733 27.074 27.740 0.112 0.000 2.278 406 C HN 0.734 nan 8.230 nan 0.000 0.499 407 H N 2.657 121.837 119.070 0.183 0.000 2.640 407 H HA 0.547 5.103 4.556 0.000 0.000 0.297 407 H C -0.124 175.301 175.328 0.162 0.000 1.073 407 H CA 0.062 56.209 56.048 0.165 0.000 1.305 407 H CB 0.426 30.287 29.762 0.165 0.000 1.404 407 H HN 0.563 nan 8.280 nan 0.000 0.459 408 M N 3.852 123.592 119.600 0.233 0.000 2.321 408 M HA 0.323 4.803 4.480 0.000 0.000 0.315 408 M C -1.159 175.229 176.300 0.146 0.000 1.052 408 M CA -0.672 54.731 55.300 0.172 0.000 0.936 408 M CB 2.134 34.816 32.600 0.136 0.000 1.639 408 M HN 0.307 nan 8.290 nan 0.000 0.433 409 L N 5.777 127.071 121.223 0.119 0.000 2.296 409 L HA 0.749 5.089 4.340 0.000 0.000 0.286 409 L C -0.801 176.117 176.870 0.081 0.000 1.023 409 L CA -0.516 54.388 54.840 0.106 0.000 0.812 409 L CB 1.376 43.491 42.059 0.093 0.000 1.223 409 L HN 0.748 nan 8.230 nan 0.000 0.421 410 L N 2.813 124.087 121.223 0.085 0.000 2.506 410 L HA 0.722 5.062 4.340 0.000 0.000 0.257 410 L C -2.817 174.112 176.870 0.098 0.000 0.964 410 L CA -1.779 53.113 54.840 0.086 0.000 0.836 410 L CB 2.088 44.189 42.059 0.071 0.000 1.384 410 L HN 0.249 nan 8.230 nan 0.000 0.410 411 P HA 0.094 nan 4.420 nan 0.000 0.268 411 P C -0.264 177.100 177.300 0.107 0.000 1.205 411 P CA -0.021 63.137 63.100 0.098 0.000 0.771 411 P CB 0.926 32.660 31.700 0.056 0.000 0.858 412 Q N 2.205 122.050 119.800 0.075 0.000 2.181 412 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 412 Q C 2.009 178.023 176.000 0.024 0.000 0.980 412 Q CA 1.987 57.835 55.803 0.075 0.000 0.862 412 Q CB -0.541 28.270 28.738 0.120 0.000 0.905 412 Q HN 0.590 nan 8.270 nan 0.000 0.429 413 A N -0.373 122.416 122.820 -0.052 0.000 2.172 413 A HA -0.138 4.182 4.320 0.000 0.000 0.216 413 A C 0.908 178.302 177.584 -0.316 0.000 1.154 413 A CA 0.935 52.844 52.037 -0.213 0.000 0.701 413 A CB -0.216 18.576 19.000 -0.347 0.000 0.789 413 A HN 0.380 nan 8.150 nan 0.000 0.465 414 Y N -0.910 119.372 120.300 -0.030 0.000 2.481 414 Y HA 0.163 4.713 4.550 0.000 0.000 0.247 414 Y C 1.701 177.590 175.900 -0.019 0.000 1.151 414 Y CA -0.247 57.837 58.100 -0.026 0.000 1.238 414 Y CB 0.123 38.567 38.460 -0.027 0.000 1.179 414 Y HN 0.296 nan 8.280 nan 0.000 0.524 415 L N -1.416 119.869 121.223 0.103 0.000 2.042 415 L HA -0.013 4.327 4.340 0.000 0.000 0.210 415 L C 2.350 179.248 176.870 0.046 0.000 1.076 415 L CA 2.058 56.935 54.840 0.061 0.000 0.749 415 L CB -1.705 40.377 42.059 0.038 0.000 0.893 415 L HN 0.113 nan 8.230 nan 0.000 0.432 416 G N 0.170 108.992 108.800 0.036 0.000 2.476 416 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 416 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 416 G C 1.390 176.308 174.900 0.029 0.000 1.164 416 G CA 1.308 46.423 45.100 0.025 0.000 0.768 416 G HN 0.547 nan 8.290 nan 0.000 0.560 417 N N -0.105 118.627 118.700 0.054 0.000 2.270 417 N HA -0.007 4.733 4.740 0.000 0.000 0.181 417 N C 2.088 177.616 175.510 0.030 0.000 1.016 417 N CA 0.738 53.824 53.050 0.060 0.000 0.870 417 N CB -0.176 38.386 38.487 0.126 0.000 0.979 417 N HN 0.244 nan 8.380 nan 0.000 0.431 418 V N 1.866 121.796 119.914 0.028 0.000 2.302 418 V HA -0.089 4.031 4.120 0.000 0.000 0.243 418 V C 2.198 178.237 176.094 -0.092 0.000 1.036 418 V CA 1.037 63.322 62.300 -0.026 0.000 1.020 418 V CB -0.541 31.273 31.823 -0.014 0.000 0.657 418 V HN 0.380 nan 8.190 nan 0.000 0.453 419 I N -0.699 119.816 120.570 -0.093 0.000 2.493 419 I HA -0.172 3.998 4.170 0.000 0.000 0.254 419 I C 2.170 178.222 176.117 -0.109 0.000 1.160 419 I CA 2.111 63.306 61.300 -0.175 0.000 1.445 419 I CB -1.631 36.367 38.000 -0.003 0.000 1.086 419 I HN 0.330 nan 8.210 nan 0.000 0.433 420 T N 1.103 115.634 114.554 -0.039 0.000 2.995 420 T HA 0.012 4.362 4.350 0.000 0.000 0.269 420 T C 1.962 176.653 174.700 -0.015 0.000 1.091 420 T CA 0.862 62.953 62.100 -0.014 0.000 1.128 420 T CB -0.157 68.713 68.868 0.004 0.000 0.891 420 T HN 0.426 nan 8.240 nan 0.000 0.492 421 L N -0.209 121.004 121.223 -0.016 0.000 2.095 421 L HA -0.007 4.333 4.340 0.000 0.000 0.204 421 L C 2.648 179.525 176.870 0.012 0.000 1.080 421 L CA 1.017 55.876 54.840 0.032 0.000 0.759 421 L CB -0.487 41.618 42.059 0.077 0.000 0.914 421 L HN 0.359 nan 8.230 nan 0.000 0.439 422 C N -0.633 118.608 119.300 -0.100 0.000 2.393 422 C HA -0.189 4.271 4.460 0.000 0.000 0.276 422 C C 2.838 177.741 174.990 -0.145 0.000 1.215 422 C CA 1.310 60.175 59.018 -0.254 0.000 1.743 422 C CB -0.816 26.441 27.740 -0.805 0.000 2.044 422 C HN 0.630 nan 8.230 nan 0.000 0.464 423 V N -0.420 119.448 119.914 -0.077 0.000 2.407 423 V HA -0.180 3.940 4.120 0.000 0.000 0.248 423 V C 2.311 178.387 176.094 -0.030 0.000 1.055 423 V CA 2.303 64.598 62.300 -0.008 0.000 1.049 423 V CB -0.955 30.882 31.823 0.024 0.000 0.662 423 V HN 0.580 nan 8.190 nan 0.000 0.455 424 E N 0.634 120.818 120.200 -0.027 0.000 2.153 424 E HA -0.182 4.168 4.350 0.000 0.000 0.194 424 E C 1.350 177.930 176.600 -0.035 0.000 0.988 424 E CA 0.957 57.347 56.400 -0.018 0.000 0.811 424 E CB -0.002 29.700 29.700 0.004 0.000 0.746 424 E HN 0.537 nan 8.360 nan 0.000 0.466 425 K N 0.608 120.968 120.400 -0.066 0.000 2.577 425 K HA 0.123 4.443 4.320 0.000 0.000 0.210 425 K C -0.095 176.420 176.600 -0.142 0.000 1.048 425 K CA -0.195 56.022 56.287 -0.116 0.000 1.188 425 K CB 0.087 32.457 32.500 -0.218 0.000 0.910 425 K HN 0.130 nan 8.250 nan 0.000 0.483 426 R N -0.519 119.916 120.500 -0.109 0.000 3.641 426 R HA -0.145 4.195 4.340 0.000 0.000 0.286 426 R C 0.512 176.765 176.300 -0.077 0.000 1.153 426 R CA 0.644 56.676 56.100 -0.112 0.000 0.775 426 R CB -2.101 28.095 30.300 -0.175 0.000 1.215 426 R HN 0.364 nan 8.270 nan 0.000 0.474 427 G N -0.117 108.659 108.800 -0.040 0.000 2.476 427 G HA2 0.526 4.486 3.960 0.000 0.000 0.286 427 G HA3 0.526 4.486 3.960 0.000 0.000 0.286 427 G C -0.315 174.691 174.900 0.178 0.000 1.177 427 G CA -0.392 44.746 45.100 0.065 0.000 0.870 427 G HN 0.021 nan 8.290 nan 0.000 0.528 428 V N 1.188 121.187 119.914 0.142 0.000 2.483 428 V HA 0.275 4.395 4.120 0.000 0.000 0.297 428 V C 0.089 175.952 176.094 -0.384 0.000 1.027 428 V CA -0.752 61.526 62.300 -0.036 0.000 0.855 428 V CB 1.482 33.265 31.823 -0.066 0.000 0.995 428 V HN 0.914 nan 8.190 nan 0.000 0.424 429 Q N 2.173 121.504 119.800 -0.782 0.000 2.311 429 Q HA 0.160 4.500 4.340 0.000 0.000 0.272 429 Q C 0.621 176.311 176.000 -0.517 0.000 1.012 429 Q CA 0.581 55.665 55.803 -1.197 0.000 0.891 429 Q CB 1.173 29.361 28.738 -0.917 0.000 1.201 429 Q HN 0.838 nan 8.270 nan 0.000 0.391 430 T N 2.898 117.203 114.554 -0.416 0.000 2.978 430 T HA 0.178 4.528 4.350 0.000 0.000 0.248 430 T C -0.581 174.030 174.700 -0.148 0.000 1.018 430 T CA 0.070 62.042 62.100 -0.214 0.000 1.026 430 T CB 0.218 68.991 68.868 -0.158 0.000 1.032 430 T HN 0.689 nan 8.240 nan 0.000 0.485 431 N N 0.077 118.686 118.700 -0.152 0.000 3.265 431 N HA 0.377 5.118 4.740 0.000 0.000 0.235 431 N C -2.075 173.396 175.510 -0.065 0.000 1.343 431 N CA -0.508 52.493 53.050 -0.081 0.000 0.904 431 N CB 1.473 39.939 38.487 -0.035 0.000 1.492 431 N HN 0.076 nan 8.380 nan 0.000 0.504 432 M N 2.585 122.152 119.600 -0.055 0.000 2.234 432 M HA 0.438 4.918 4.480 0.000 0.000 0.267 432 M C -1.955 174.278 176.300 -0.112 0.000 1.022 432 M CA -0.598 54.653 55.300 -0.082 0.000 0.993 432 M CB 1.302 33.849 32.600 -0.088 0.000 1.836 432 M HN 0.264 nan 8.290 nan 0.000 0.479 433 V N 4.860 124.676 119.914 -0.164 0.000 2.540 433 V HA 0.442 4.562 4.120 0.000 0.000 0.302 433 V C -1.124 174.736 176.094 -0.391 0.000 1.035 433 V CA -0.595 61.570 62.300 -0.225 0.000 0.873 433 V CB 1.899 33.583 31.823 -0.231 0.000 0.992 433 V HN 0.703 nan 8.190 nan 0.000 0.428 434 Y N 2.969 123.113 120.300 -0.259 0.000 2.335 434 Y HA 0.381 4.931 4.550 0.000 0.000 0.331 434 Y C 0.566 176.277 175.900 -0.314 0.000 1.094 434 Y CA 0.143 58.123 58.100 -0.199 0.000 1.253 434 Y CB 0.660 39.068 38.460 -0.087 0.000 1.203 434 Y HN 0.638 nan 8.280 nan 0.000 0.508 435 H N 2.609 121.779 119.070 0.165 0.000 2.530 435 H HA 0.371 4.927 4.556 0.000 0.000 0.246 435 H C 0.828 176.221 175.328 0.109 0.000 1.346 435 H CA -0.001 56.115 56.048 0.114 0.000 1.424 435 H CB 0.493 30.302 29.762 0.078 0.000 1.445 435 H HN 0.965 nan 8.280 nan 0.000 0.511 436 G N 2.642 111.560 108.800 0.196 0.000 2.620 436 G HA2 -0.422 3.538 3.960 0.000 0.000 0.315 436 G HA3 -0.422 3.538 3.960 0.000 0.000 0.315 436 G C 0.737 175.722 174.900 0.141 0.000 1.179 436 G CA 0.417 45.596 45.100 0.132 0.000 0.971 436 G HN 0.692 nan 8.290 nan 0.000 0.544 437 N N 1.154 119.925 118.700 0.119 0.000 2.451 437 N HA 0.300 5.040 4.740 0.000 0.000 0.264 437 N C 0.238 175.821 175.510 0.121 0.000 1.167 437 N CA 0.284 53.402 53.050 0.114 0.000 0.898 437 N CB 1.235 39.761 38.487 0.064 0.000 1.176 437 N HN 0.682 nan 8.380 nan 0.000 0.507 438 Q N 0.532 120.425 119.800 0.155 0.000 2.394 438 Q HA 0.499 4.839 4.340 0.000 0.000 0.273 438 Q C -1.706 174.363 176.000 0.115 0.000 1.089 438 Q CA -0.701 55.187 55.803 0.141 0.000 0.812 438 Q CB 2.619 31.454 28.738 0.162 0.000 1.353 438 Q HN 0.063 nan 8.270 nan 0.000 0.438 439 V N 2.168 122.111 119.914 0.048 0.000 2.487 439 V HA 0.720 4.840 4.120 0.000 0.000 0.298 439 V C -0.576 175.532 176.094 0.023 0.000 1.028 439 V CA -0.704 61.543 62.300 -0.088 0.000 0.860 439 V CB 1.559 33.268 31.823 -0.190 0.000 0.991 439 V HN 0.875 nan 8.190 nan 0.000 0.427 440 A N 6.330 129.168 122.820 0.029 0.000 3.094 440 A HA 0.525 4.845 4.320 0.000 0.000 0.288 440 A C -0.025 177.607 177.584 0.079 0.000 1.519 440 A CA -0.224 51.894 52.037 0.134 0.000 1.227 440 A CB -0.415 18.753 19.000 0.280 0.000 1.175 440 A HN 0.808 nan 8.150 nan 0.000 0.568 441 L N 1.272 122.546 121.223 0.084 0.000 2.453 441 L HA 0.237 4.577 4.340 0.000 0.000 0.272 441 L C 0.803 177.773 176.870 0.166 0.000 1.182 441 L CA 0.301 55.217 54.840 0.125 0.000 0.858 441 L CB 1.282 43.445 42.059 0.174 0.000 1.120 441 L HN 0.551 nan 8.230 nan 0.000 0.474 442 T N 3.471 118.102 114.554 0.128 0.000 2.890 442 T HA 0.430 4.780 4.350 0.000 0.000 0.295 442 T C -1.096 173.612 174.700 0.013 0.000 0.993 442 T CA -0.325 61.815 62.100 0.067 0.000 0.979 442 T CB 0.380 69.264 68.868 0.027 0.000 0.967 442 T HN 0.328 nan 8.240 nan 0.000 0.441 443 Y N 2.268 122.523 120.300 -0.075 0.000 2.468 443 Y HA 0.478 5.028 4.550 0.000 0.000 0.342 443 Y C 0.521 176.354 175.900 -0.111 0.000 1.021 443 Y CA -0.875 57.181 58.100 -0.073 0.000 1.079 443 Y CB 2.068 40.501 38.460 -0.045 0.000 1.226 443 Y HN 0.588 nan 8.280 nan 0.000 0.460 444 E N 4.651 124.845 120.200 -0.012 0.000 2.035 444 E HA 0.362 4.712 4.350 0.000 0.000 0.271 444 E C -1.156 175.424 176.600 -0.034 0.000 0.953 444 E CA -0.163 56.205 56.400 -0.054 0.000 0.777 444 E CB 0.777 30.420 29.700 -0.095 0.000 1.104 444 E HN 0.435 nan 8.360 nan 0.000 0.408 445 I N 4.008 124.533 120.570 -0.074 0.000 2.493 445 I HA 0.308 4.478 4.170 0.000 0.000 0.298 445 I C -2.325 173.703 176.117 -0.148 0.000 0.998 445 I CA -2.828 58.389 61.300 -0.138 0.000 1.137 445 I CB 1.732 39.563 38.000 -0.281 0.000 1.310 445 I HN 0.176 nan 8.210 nan 0.000 0.445 446 P HA 0.085 nan 4.420 nan 0.000 0.267 446 P C 0.457 177.696 177.300 -0.101 0.000 1.205 446 P CA -0.221 62.828 63.100 -0.084 0.000 0.765 446 P CB 0.608 32.290 31.700 -0.031 0.000 0.828 447 M N 5.283 124.838 119.600 -0.076 0.000 2.106 447 M HA -0.214 4.266 4.480 0.000 0.000 0.259 447 M C 1.837 178.116 176.300 -0.033 0.000 1.068 447 M CA 2.232 57.498 55.300 -0.056 0.000 1.100 447 M CB -1.208 31.393 32.600 0.001 0.000 1.351 447 M HN 0.411 nan 8.290 nan 0.000 0.404 448 A N -1.073 121.746 122.820 -0.002 0.000 1.997 448 A HA -0.246 4.074 4.320 0.000 0.000 0.221 448 A C 2.032 179.645 177.584 0.049 0.000 1.172 448 A CA 2.348 54.424 52.037 0.065 0.000 0.645 448 A CB -0.765 18.346 19.000 0.184 0.000 0.813 448 A HN 0.626 nan 8.150 nan 0.000 0.454 449 E N -1.198 118.991 120.200 -0.018 0.000 2.166 449 E HA 0.051 4.401 4.350 0.000 0.000 0.192 449 E C 1.934 178.469 176.600 -0.109 0.000 0.967 449 E CA 0.703 57.069 56.400 -0.057 0.000 0.840 449 E CB -0.032 29.600 29.700 -0.114 0.000 0.795 449 E HN 0.242 nan 8.360 nan 0.000 0.470 450 V N 0.325 120.117 119.914 -0.204 0.000 2.324 450 V HA -0.274 3.846 4.120 0.000 0.000 0.250 450 V C 2.177 178.248 176.094 -0.038 0.000 1.060 450 V CA 1.677 63.835 62.300 -0.236 0.000 1.042 450 V CB -0.581 31.011 31.823 -0.385 0.000 0.650 450 V HN 0.155 nan 8.190 nan 0.000 0.450 451 V N -0.993 118.910 119.914 -0.019 0.000 2.427 451 V HA -0.062 4.058 4.120 0.000 0.000 0.248 451 V C 1.327 177.471 176.094 0.082 0.000 1.051 451 V CA 0.568 62.897 62.300 0.048 0.000 1.048 451 V CB -0.503 31.365 31.823 0.075 0.000 0.666 451 V HN 0.350 nan 8.190 nan 0.000 0.456 452 L N 2.238 123.510 121.223 0.082 0.000 2.652 452 L HA 0.085 4.425 4.340 0.000 0.000 0.284 452 L C 0.520 177.464 176.870 0.123 0.000 1.204 452 L CA 0.653 55.551 54.840 0.096 0.000 1.105 452 L CB -2.099 40.011 42.059 0.086 0.000 1.393 452 L HN 0.410 nan 8.230 nan 0.000 0.452 453 D N 2.219 122.690 120.400 0.118 0.000 5.104 453 D HA -0.324 4.316 4.640 0.000 0.000 0.182 453 D C 0.856 177.257 176.300 0.168 0.000 1.249 453 D CA 0.687 54.764 54.000 0.129 0.000 0.763 453 D CB -0.034 40.819 40.800 0.088 0.000 1.161 453 D HN 0.536 nan 8.370 nan 0.000 0.615 454 F N 2.520 122.494 119.950 0.039 0.000 2.553 454 F HA 0.095 4.622 4.527 0.000 0.000 0.282 454 F C 1.564 177.386 175.800 0.036 0.000 1.089 454 F CA -0.139 57.868 58.000 0.011 0.000 1.411 454 F CB -0.412 38.571 39.000 -0.028 0.000 1.125 454 F HN 0.150 nan 8.300 nan 0.000 0.610 455 F N 1.919 121.721 119.950 -0.246 0.000 2.154 455 F HA -0.214 4.313 4.527 0.000 0.000 0.301 455 F C 1.934 177.575 175.800 -0.264 0.000 1.087 455 F CA 2.235 60.056 58.000 -0.298 0.000 1.274 455 F CB -0.529 38.434 39.000 -0.062 0.000 1.009 455 F HN -0.021 nan 8.300 nan 0.000 0.485 456 D N -0.079 120.259 120.400 -0.103 0.000 2.077 456 D HA -0.128 4.512 4.640 0.000 0.000 0.196 456 D C 2.441 178.593 176.300 -0.246 0.000 0.986 456 D CA 1.337 55.243 54.000 -0.157 0.000 0.829 456 D CB -0.465 40.322 40.800 -0.022 0.000 0.983 456 D HN 0.241 nan 8.370 nan 0.000 0.453 457 R N 0.119 120.501 120.500 -0.198 0.000 2.159 457 R HA -0.117 4.223 4.340 0.000 0.000 0.237 457 R C 2.382 178.516 176.300 -0.278 0.000 1.131 457 R CA 0.574 56.569 56.100 -0.174 0.000 0.982 457 R CB -0.337 29.922 30.300 -0.068 0.000 0.868 457 R HN 0.217 nan 8.270 nan 0.000 0.453 458 L N 0.706 121.624 121.223 -0.507 0.000 2.072 458 L HA -0.097 4.243 4.340 0.000 0.000 0.205 458 L C 2.059 178.666 176.870 -0.438 0.000 1.079 458 L CA 1.684 56.203 54.840 -0.534 0.000 0.752 458 L CB -0.106 41.448 42.059 -0.841 0.000 0.906 458 L HN -0.108 nan 8.230 nan 0.000 0.436 459 K N -0.556 119.534 120.400 -0.517 0.000 2.296 459 K HA -0.082 4.238 4.320 0.000 0.000 0.200 459 K C 2.181 178.598 176.600 -0.305 0.000 1.048 459 K CA 1.043 57.055 56.287 -0.459 0.000 0.966 459 K CB 0.050 32.196 32.500 -0.589 0.000 0.754 459 K HN 0.626 nan 8.250 nan 0.000 0.466 460 S N -1.257 114.298 115.700 -0.242 0.000 2.388 460 S HA -0.085 4.386 4.470 0.000 0.000 0.223 460 S C 1.978 176.504 174.600 -0.122 0.000 1.034 460 S CA 1.302 59.410 58.200 -0.153 0.000 0.963 460 S CB -0.194 62.941 63.200 -0.108 0.000 0.827 460 S HN 0.162 nan 8.310 nan 0.000 0.481 461 T N 1.732 116.208 114.554 -0.130 0.000 3.160 461 T HA 0.135 4.485 4.350 0.000 0.000 0.257 461 T C 1.336 175.987 174.700 -0.081 0.000 1.147 461 T CA 1.148 63.211 62.100 -0.062 0.000 1.064 461 T CB -0.498 68.342 68.868 -0.046 0.000 0.949 461 T HN 0.678 nan 8.240 nan 0.000 0.526 462 S N -0.474 115.063 115.700 -0.272 0.000 2.666 462 S HA 0.339 4.809 4.470 0.000 0.000 0.239 462 S C 0.613 174.824 174.600 -0.649 0.000 1.031 462 S CA -0.467 57.323 58.200 -0.682 0.000 1.015 462 S CB -0.087 62.829 63.200 -0.472 0.000 0.981 462 S HN 0.474 nan 8.310 nan 0.000 0.547 463 R N 1.283 121.607 120.500 -0.294 0.000 3.333 463 R HA -0.152 4.188 4.340 0.000 0.000 0.256 463 R C 0.867 177.006 176.300 -0.268 0.000 1.010 463 R CA 0.529 56.535 56.100 -0.156 0.000 0.680 463 R CB -2.118 28.195 30.300 0.022 0.000 1.102 463 R HN 1.216 nan 8.270 nan 0.000 0.440 464 G N -1.461 107.139 108.800 -0.334 0.000 2.198 464 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 464 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 464 G C 0.064 174.634 174.900 -0.549 0.000 1.042 464 G CA 0.488 45.340 45.100 -0.413 0.000 0.791 464 G HN 0.571 nan 8.290 nan 0.000 0.502 465 Y N -0.755 119.384 120.300 -0.269 0.000 2.467 465 Y HA 0.559 5.109 4.550 0.000 0.000 0.259 465 Y C 1.882 177.683 175.900 -0.164 0.000 1.084 465 Y CA 0.382 58.360 58.100 -0.203 0.000 1.275 465 Y CB 0.719 39.043 38.460 -0.227 0.000 1.208 465 Y HN 0.583 nan 8.280 nan 0.000 0.511 466 A N 1.284 124.052 122.820 -0.087 0.000 2.279 466 A HA 0.488 4.808 4.320 0.000 0.000 0.306 466 A C 0.043 177.574 177.584 -0.089 0.000 1.300 466 A CA -0.432 51.559 52.037 -0.075 0.000 0.925 466 A CB -0.280 18.650 19.000 -0.117 0.000 1.152 466 A HN 0.226 nan 8.150 nan 0.000 0.544 467 S N 3.301 118.999 115.700 -0.003 0.000 2.457 467 S HA 0.639 5.109 4.470 0.000 0.000 0.289 467 S C -0.244 174.435 174.600 0.132 0.000 1.163 467 S CA -0.649 57.584 58.200 0.055 0.000 1.078 467 S CB 0.973 64.197 63.200 0.040 0.000 0.987 467 S HN 0.666 nan 8.310 nan 0.000 0.482 468 L N 2.004 123.377 121.223 0.250 0.000 2.375 468 L HA 0.664 5.004 4.340 0.000 0.000 0.268 468 L C -0.805 176.224 176.870 0.264 0.000 1.058 468 L CA -0.375 54.655 54.840 0.317 0.000 0.803 468 L CB 1.700 44.060 42.059 0.501 0.000 1.212 468 L HN 0.936 nan 8.230 nan 0.000 0.451 469 D N 1.323 121.892 120.400 0.281 0.000 2.804 469 D HA 0.322 4.962 4.640 0.000 0.000 0.209 469 D C -1.782 174.708 176.300 0.316 0.000 1.314 469 D CA -0.308 53.795 54.000 0.171 0.000 0.894 469 D CB 0.970 41.824 40.800 0.090 0.000 1.615 469 D HN 0.307 nan 8.370 nan 0.000 0.571 470 Y N 1.909 122.270 120.300 0.102 0.000 2.477 470 Y HA 0.669 5.219 4.550 0.000 0.000 0.347 470 Y C -1.111 174.841 175.900 0.087 0.000 0.981 470 Y CA -1.038 57.123 58.100 0.103 0.000 1.033 470 Y CB 1.327 39.841 38.460 0.091 0.000 1.245 470 Y HN 0.309 nan 8.280 nan 0.000 0.455 471 N N 2.558 121.345 118.700 0.145 0.000 2.284 471 N HA 0.321 5.061 4.740 0.000 0.000 0.289 471 N C -1.541 174.055 175.510 0.144 0.000 1.179 471 N CA -0.739 52.366 53.050 0.092 0.000 0.774 471 N CB 2.447 40.996 38.487 0.104 0.000 1.548 471 N HN 0.752 nan 8.380 nan 0.000 0.473 472 F N 1.122 121.078 119.950 0.009 0.000 2.607 472 F HA 0.050 4.577 4.527 0.000 0.000 0.374 472 F C 1.202 176.976 175.800 -0.043 0.000 1.104 472 F CA 0.653 58.627 58.000 -0.042 0.000 1.296 472 F CB 0.942 39.887 39.000 -0.091 0.000 1.085 472 F HN 0.802 nan 8.300 nan 0.000 0.584 473 K N 3.663 123.491 120.400 -0.953 0.000 2.485 473 K HA 0.363 4.683 4.320 0.000 0.000 0.200 473 K C -0.341 175.817 176.600 -0.737 0.000 1.352 473 K CA 0.012 55.950 56.287 -0.581 0.000 0.953 473 K CB 0.439 32.748 32.500 -0.318 0.000 1.387 473 K HN 0.723 nan 8.250 nan 0.000 0.512 474 R N -0.895 118.912 120.500 -1.155 0.000 2.709 474 R HA 0.283 4.624 4.340 0.000 0.000 0.270 474 R C -1.624 174.335 176.300 -0.568 0.000 1.038 474 R CA -0.628 55.115 56.100 -0.595 0.000 0.872 474 R CB 0.541 30.695 30.300 -0.243 0.000 1.259 474 R HN -0.017 nan 8.270 nan 0.000 0.473 475 F N 1.388 121.364 119.950 0.044 0.000 2.421 475 F HA 0.440 4.967 4.527 0.000 0.000 0.337 475 F C 0.248 176.090 175.800 0.070 0.000 1.105 475 F CA -0.198 57.877 58.000 0.125 0.000 1.049 475 F CB 2.024 41.165 39.000 0.236 0.000 1.139 475 F HN 0.301 nan 8.300 nan 0.000 0.479 476 Q N 2.036 121.996 119.800 0.266 0.000 2.315 476 Q HA 0.663 5.003 4.340 0.000 0.000 0.273 476 Q C -1.142 174.949 176.000 0.151 0.000 1.053 476 Q CA -0.992 54.906 55.803 0.158 0.000 0.817 476 Q CB 2.197 30.983 28.738 0.080 0.000 1.326 476 Q HN 0.806 nan 8.270 nan 0.000 0.423 477 A N 2.033 124.913 122.820 0.100 0.000 2.540 477 A HA 0.457 4.777 4.320 0.000 0.000 0.239 477 A C -0.284 177.339 177.584 0.066 0.000 1.061 477 A CA 0.577 52.649 52.037 0.059 0.000 0.758 477 A CB 0.467 19.471 19.000 0.007 0.000 0.991 477 A HN 0.503 nan 8.150 nan 0.000 0.502 478 S N 0.225 115.962 115.700 0.062 0.000 2.547 478 S HA 0.357 4.827 4.470 0.000 0.000 0.270 478 S C -1.500 173.111 174.600 0.018 0.000 1.150 478 S CA -0.657 57.597 58.200 0.090 0.000 0.850 478 S CB 1.447 64.751 63.200 0.174 0.000 1.118 478 S HN 0.782 nan 8.310 nan 0.000 0.461 479 D N 2.705 123.090 120.400 -0.025 0.000 2.455 479 D HA 0.382 5.022 4.640 0.000 0.000 0.234 479 D C -0.532 175.563 176.300 -0.341 0.000 1.224 479 D CA 0.313 54.198 54.000 -0.192 0.000 0.999 479 D CB -0.183 40.480 40.800 -0.228 0.000 1.072 479 D HN 0.341 nan 8.370 nan 0.000 0.514 480 M N 3.425 122.912 119.600 -0.188 0.000 2.456 480 M HA 0.447 4.927 4.480 0.000 0.000 0.324 480 M C -0.963 175.237 176.300 -0.167 0.000 1.124 480 M CA -0.943 54.257 55.300 -0.167 0.000 0.959 480 M CB 1.977 34.506 32.600 -0.119 0.000 1.692 480 M HN 0.137 nan 8.290 nan 0.000 0.444 481 V N 1.121 120.950 119.914 -0.141 0.000 3.074 481 V HA 0.761 4.881 4.120 0.000 0.000 0.314 481 V C -0.998 175.043 176.094 -0.089 0.000 1.117 481 V CA -1.092 61.142 62.300 -0.111 0.000 1.014 481 V CB 1.984 33.753 31.823 -0.091 0.000 1.057 481 V HN 0.905 nan 8.190 nan 0.000 0.438 482 R N 1.312 121.771 120.500 -0.068 0.000 2.295 482 R HA 0.736 5.076 4.340 0.000 0.000 0.324 482 R C -1.640 174.651 176.300 -0.016 0.000 0.968 482 R CA -0.473 55.600 56.100 -0.045 0.000 0.837 482 R CB 1.749 32.020 30.300 -0.047 0.000 1.133 482 R HN 0.734 nan 8.270 nan 0.000 0.450 483 V N 5.223 125.138 119.914 0.002 0.000 2.350 483 V HA 0.208 4.328 4.120 0.000 0.000 0.276 483 V C -0.227 175.880 176.094 0.020 0.000 1.028 483 V CA -0.626 61.683 62.300 0.014 0.000 0.860 483 V CB 1.235 33.073 31.823 0.024 0.000 0.990 483 V HN 0.820 nan 8.190 nan 0.000 0.453 484 D N 3.381 123.791 120.400 0.016 0.000 2.253 484 D HA 0.538 5.178 4.640 0.000 0.000 0.249 484 D C -0.459 175.851 176.300 0.016 0.000 1.049 484 D CA -0.121 53.889 54.000 0.016 0.000 0.929 484 D CB 2.665 43.471 40.800 0.010 0.000 1.176 484 D HN 0.287 nan 8.370 nan 0.000 0.437 485 V N 1.713 121.635 119.914 0.014 0.000 2.604 485 V HA 0.544 4.664 4.120 0.000 0.000 0.305 485 V C -0.080 176.012 176.094 -0.004 0.000 1.043 485 V CA -0.902 61.403 62.300 0.008 0.000 0.888 485 V CB 1.633 33.463 31.823 0.012 0.000 0.995 485 V HN 0.345 nan 8.190 nan 0.000 0.429 486 L N 3.941 125.158 121.223 -0.009 0.000 2.431 486 L HA 0.866 5.206 4.340 0.000 0.000 0.266 486 L C -0.722 176.135 176.870 -0.021 0.000 0.978 486 L CA -0.818 54.011 54.840 -0.019 0.000 0.822 486 L CB 2.018 44.065 42.059 -0.020 0.000 1.310 486 L HN 0.737 nan 8.230 nan 0.000 0.409 487 I N 0.034 120.585 120.570 -0.031 0.000 2.498 487 I HA 0.612 4.782 4.170 0.000 0.000 0.290 487 I C -0.413 175.682 176.117 -0.035 0.000 1.032 487 I CA -0.301 60.982 61.300 -0.029 0.000 1.073 487 I CB 1.945 39.927 38.000 -0.030 0.000 1.251 487 I HN 0.768 nan 8.210 nan 0.000 0.426 488 N N 4.744 123.427 118.700 -0.029 0.000 2.727 488 N HA -0.202 4.539 4.740 0.000 0.000 0.249 488 N C 1.028 176.512 175.510 -0.042 0.000 1.048 488 N CA 1.524 54.553 53.050 -0.036 0.000 0.714 488 N CB -1.109 37.352 38.487 -0.043 0.000 0.959 488 N HN 1.420 nan 8.380 nan 0.000 0.544 489 G N -1.291 107.487 108.800 -0.035 0.000 2.196 489 G HA2 -0.342 3.618 3.960 0.000 0.000 0.268 489 G HA3 -0.342 3.618 3.960 0.000 0.000 0.268 489 G C -0.207 174.671 174.900 -0.038 0.000 0.975 489 G CA 0.776 45.855 45.100 -0.035 0.000 0.648 489 G HN 0.491 nan 8.290 nan 0.000 0.538 490 E N 0.321 120.495 120.200 -0.043 0.000 2.146 490 E HA 0.348 4.698 4.350 0.000 0.000 0.282 490 E C 0.544 177.119 176.600 -0.042 0.000 0.989 490 E CA -0.797 55.575 56.400 -0.047 0.000 0.799 490 E CB 1.106 30.770 29.700 -0.060 0.000 1.088 490 E HN 0.364 nan 8.360 nan 0.000 0.397 491 R N 1.805 122.284 120.500 -0.035 0.000 2.446 491 R HA 0.094 4.434 4.340 0.000 0.000 0.314 491 R C -0.485 175.796 176.300 -0.032 0.000 1.003 491 R CA 0.082 56.166 56.100 -0.027 0.000 1.018 491 R CB 0.246 30.535 30.300 -0.019 0.000 0.945 491 R HN 0.169 nan 8.270 nan 0.000 0.419 492 V N 5.698 125.594 119.914 -0.029 0.000 2.257 492 V HA 0.058 4.178 4.120 0.000 0.000 0.269 492 V C 0.134 176.227 176.094 -0.002 0.000 1.040 492 V CA -0.489 61.788 62.300 -0.038 0.000 0.813 492 V CB 1.095 32.880 31.823 -0.064 0.000 1.065 492 V HN 0.808 nan 8.190 nan 0.000 0.457 493 D N 4.065 124.474 120.400 0.017 0.000 2.117 493 D HA -0.129 4.511 4.640 0.000 0.000 0.197 493 D C 2.202 178.553 176.300 0.086 0.000 0.987 493 D CA 1.625 55.653 54.000 0.047 0.000 0.829 493 D CB 0.038 40.869 40.800 0.052 0.000 0.961 493 D HN 0.611 nan 8.370 nan 0.000 0.460 494 A N 0.072 122.963 122.820 0.119 0.000 2.139 494 A HA -0.151 4.169 4.320 0.000 0.000 0.221 494 A C 1.883 179.574 177.584 0.179 0.000 1.159 494 A CA 0.992 53.156 52.037 0.210 0.000 0.662 494 A CB -0.283 18.929 19.000 0.353 0.000 0.796 494 A HN 0.178 nan 8.150 nan 0.000 0.463 495 L N -1.894 119.392 121.223 0.105 0.000 2.638 495 L HA 0.420 4.760 4.340 0.000 0.000 0.232 495 L C 1.348 178.266 176.870 0.081 0.000 1.099 495 L CA 0.474 55.368 54.840 0.089 0.000 0.883 495 L CB -0.465 41.619 42.059 0.042 0.000 1.136 495 L HN 0.300 nan 8.230 nan 0.000 0.492 496 A N 0.547 123.412 122.820 0.076 0.000 2.498 496 A HA 0.458 4.778 4.320 0.000 0.000 0.239 496 A C -0.400 177.234 177.584 0.084 0.000 1.068 496 A CA -0.007 52.069 52.037 0.065 0.000 0.766 496 A CB -0.197 18.833 19.000 0.051 0.000 1.003 496 A HN 0.261 nan 8.150 nan 0.000 0.497 497 L N 0.236 121.503 121.223 0.072 0.000 2.350 497 L HA 0.844 5.184 4.340 0.000 0.000 0.260 497 L C -0.735 176.171 176.870 0.060 0.000 1.015 497 L CA -0.657 54.238 54.840 0.091 0.000 0.821 497 L CB 1.374 43.493 42.059 0.100 0.000 1.370 497 L HN 0.507 nan 8.230 nan 0.000 0.416 498 I N 1.215 121.832 120.570 0.079 0.000 2.354 498 I HA 0.695 4.865 4.170 0.000 0.000 0.292 498 I C -0.051 176.107 176.117 0.068 0.000 0.989 498 I CA -0.170 61.124 61.300 -0.011 0.000 1.188 498 I CB 1.862 39.736 38.000 -0.210 0.000 1.342 498 I HN 0.852 nan 8.210 nan 0.000 0.457 499 T N 3.297 117.870 114.554 0.032 0.000 2.843 499 T HA 0.305 4.655 4.350 0.000 0.000 0.302 499 T C -0.972 173.772 174.700 0.072 0.000 1.232 499 T CA -0.550 61.605 62.100 0.091 0.000 1.009 499 T CB 1.078 70.000 68.868 0.091 0.000 1.254 499 T HN 0.606 nan 8.240 nan 0.000 0.504 500 H N 1.677 120.766 119.070 0.033 0.000 2.790 500 H HA 0.357 4.913 4.556 0.000 0.000 0.358 500 H C 1.692 177.023 175.328 0.005 0.000 1.103 500 H CA 0.415 56.473 56.048 0.017 0.000 1.426 500 H CB 0.751 30.527 29.762 0.024 0.000 1.424 500 H HN 0.527 nan 8.280 nan 0.000 0.599 501 R N 2.053 122.325 120.500 -0.379 0.000 2.096 501 R HA -0.180 4.160 4.340 0.000 0.000 0.240 501 R C 0.958 177.258 176.300 0.000 0.000 1.139 501 R CA 2.265 58.256 56.100 -0.181 0.000 0.952 501 R CB -0.147 30.002 30.300 -0.253 0.000 0.854 501 R HN 0.769 nan 8.270 nan 0.000 0.436 502 D N -0.776 119.721 120.400 0.161 0.000 2.309 502 D HA -0.098 4.542 4.640 0.000 0.000 0.212 502 D C 0.445 176.804 176.300 0.100 0.000 0.968 502 D CA 1.158 55.249 54.000 0.152 0.000 0.882 502 D CB -0.063 40.866 40.800 0.214 0.000 0.918 502 D HN 0.303 nan 8.370 nan 0.000 0.503 503 N N -1.707 117.057 118.700 0.106 0.000 2.240 503 N HA 0.029 4.769 4.740 0.000 0.000 0.240 503 N C 0.985 176.528 175.510 0.056 0.000 1.277 503 N CA 0.021 53.113 53.050 0.069 0.000 0.873 503 N CB 0.822 39.348 38.487 0.065 0.000 1.222 503 N HN -0.055 nan 8.380 nan 0.000 0.507 504 S N 0.007 115.735 115.700 0.047 0.000 2.399 504 S HA -0.245 4.225 4.470 0.000 0.000 0.231 504 S C 1.963 176.578 174.600 0.025 0.000 1.022 504 S CA 0.975 59.193 58.200 0.031 0.000 0.983 504 S CB -0.164 63.040 63.200 0.006 0.000 0.803 504 S HN 0.257 nan 8.310 nan 0.000 0.480 505 Q N 2.492 122.305 119.800 0.021 0.000 2.030 505 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 505 Q C 1.944 177.959 176.000 0.024 0.000 0.986 505 Q CA 2.339 58.153 55.803 0.019 0.000 0.843 505 Q CB -0.981 27.766 28.738 0.014 0.000 0.904 505 Q HN 0.701 nan 8.270 nan 0.000 0.420 506 N N -1.236 117.481 118.700 0.028 0.000 2.188 506 N HA -0.119 4.621 4.740 0.000 0.000 0.184 506 N C 1.496 177.027 175.510 0.034 0.000 1.018 506 N CA 0.869 53.937 53.050 0.030 0.000 0.858 506 N CB -0.001 38.505 38.487 0.031 0.000 0.989 506 N HN 0.052 nan 8.380 nan 0.000 0.426 507 R N -0.225 120.299 120.500 0.040 0.000 2.115 507 R HA 0.103 4.443 4.340 0.000 0.000 0.230 507 R C 2.026 178.350 176.300 0.041 0.000 1.111 507 R CA 1.099 57.226 56.100 0.045 0.000 0.976 507 R CB -0.995 29.338 30.300 0.054 0.000 0.870 507 R HN 0.318 nan 8.270 nan 0.000 0.445 508 G N 0.000 108.821 108.800 0.034 0.000 2.402 508 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 508 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 508 G C 1.526 176.443 174.900 0.028 0.000 1.162 508 G CA 0.307 45.425 45.100 0.030 0.000 0.777 508 G HN 0.189 nan 8.290 nan 0.000 0.539 509 R N 0.860 121.376 120.500 0.026 0.000 2.092 509 R HA -0.011 4.329 4.340 0.000 0.000 0.231 509 R C 2.300 178.615 176.300 0.026 0.000 1.119 509 R CA 1.501 57.615 56.100 0.023 0.000 0.970 509 R CB -0.456 29.856 30.300 0.021 0.000 0.864 509 R HN 0.479 nan 8.270 nan 0.000 0.440 510 E N 0.398 120.617 120.200 0.031 0.000 2.110 510 E HA -0.168 4.182 4.350 0.000 0.000 0.193 510 E C 2.072 178.695 176.600 0.039 0.000 0.988 510 E CA 0.914 57.336 56.400 0.036 0.000 0.804 510 E CB -0.054 29.671 29.700 0.042 0.000 0.745 510 E HN 0.261 nan 8.360 nan 0.000 0.458 511 L N 0.280 121.527 121.223 0.040 0.000 2.027 511 L HA -0.161 4.179 4.340 0.000 0.000 0.206 511 L C 2.346 179.236 176.870 0.034 0.000 1.074 511 L CA 0.727 55.592 54.840 0.042 0.000 0.745 511 L CB -0.047 42.038 42.059 0.044 0.000 0.898 511 L HN 0.030 nan 8.230 nan 0.000 0.433 512 V N -0.150 119.780 119.914 0.028 0.000 2.287 512 V HA -0.276 3.844 4.120 0.000 0.000 0.248 512 V C 2.539 178.645 176.094 0.021 0.000 1.053 512 V CA 1.770 64.083 62.300 0.021 0.000 1.027 512 V CB -0.463 31.370 31.823 0.017 0.000 0.646 512 V HN 0.463 nan 8.190 nan 0.000 0.447 513 E N -0.199 120.015 120.200 0.023 0.000 2.153 513 E HA -0.222 4.128 4.350 0.000 0.000 0.194 513 E C 2.215 178.832 176.600 0.029 0.000 0.988 513 E CA 1.024 57.438 56.400 0.022 0.000 0.811 513 E CB -0.242 29.471 29.700 0.021 0.000 0.746 513 E HN 0.536 nan 8.360 nan 0.000 0.466 514 K N 0.014 120.435 120.400 0.035 0.000 2.097 514 K HA -0.084 4.236 4.320 0.000 0.000 0.205 514 K C 1.918 178.541 176.600 0.040 0.000 1.050 514 K CA 0.821 57.134 56.287 0.043 0.000 0.938 514 K CB 0.100 32.629 32.500 0.049 0.000 0.718 514 K HN 0.006 nan 8.250 nan 0.000 0.442 515 M N 1.047 120.666 119.600 0.032 0.000 2.200 515 M HA -0.094 4.386 4.480 0.000 0.000 0.265 515 M C 1.752 178.065 176.300 0.022 0.000 1.066 515 M CA 1.316 56.631 55.300 0.024 0.000 1.127 515 M CB -0.662 31.947 32.600 0.016 0.000 1.379 515 M HN 0.004 nan 8.290 nan 0.000 0.420 516 K N 0.538 120.951 120.400 0.021 0.000 2.160 516 K HA -0.173 4.147 4.320 0.000 0.000 0.206 516 K C 1.371 177.986 176.600 0.026 0.000 1.047 516 K CA 1.219 57.517 56.287 0.018 0.000 0.930 516 K CB -0.290 32.217 32.500 0.011 0.000 0.720 516 K HN 0.387 nan 8.250 nan 0.000 0.450 517 D N 0.410 120.833 120.400 0.037 0.000 2.194 517 D HA -0.037 4.603 4.640 0.000 0.000 0.204 517 D C 1.846 178.180 176.300 0.056 0.000 0.964 517 D CA 0.617 54.651 54.000 0.057 0.000 0.846 517 D CB 0.106 40.949 40.800 0.072 0.000 0.962 517 D HN 0.157 nan 8.370 nan 0.000 0.490 518 L N 0.063 121.313 121.223 0.043 0.000 2.509 518 L HA 0.168 4.508 4.340 0.000 0.000 0.222 518 L C 0.548 177.436 176.870 0.030 0.000 1.123 518 L CA 0.357 55.220 54.840 0.039 0.000 0.856 518 L CB 0.384 42.464 42.059 0.036 0.000 0.985 518 L HN -0.165 nan 8.230 nan 0.000 0.456 519 I N 1.424 122.009 120.570 0.027 0.000 2.521 519 I HA 0.254 4.424 4.170 0.000 0.000 0.277 519 I C -2.185 173.945 176.117 0.022 0.000 1.054 519 I CA -1.687 59.626 61.300 0.020 0.000 1.117 519 I CB 1.825 39.833 38.000 0.013 0.000 1.217 519 I HN -0.171 nan 8.210 nan 0.000 0.469 520 P HA 0.202 nan 4.420 nan 0.000 0.275 520 P C -0.683 176.626 177.300 0.014 0.000 1.266 520 P CA -0.586 62.527 63.100 0.022 0.000 0.793 520 P CB 0.659 32.374 31.700 0.025 0.000 1.074 521 R N 1.059 121.563 120.500 0.008 0.000 2.421 521 R HA 0.133 4.473 4.340 0.000 0.000 0.305 521 R C 0.679 176.974 176.300 -0.008 0.000 1.039 521 R CA 0.372 56.472 56.100 0.000 0.000 1.003 521 R CB 0.101 30.398 30.300 -0.005 0.000 0.959 521 R HN 0.567 nan 8.270 nan 0.000 0.427 522 Q N 0.781 120.574 119.800 -0.012 0.000 3.226 522 Q HA 0.133 4.473 4.340 0.000 0.000 0.276 522 Q C 0.921 176.866 176.000 -0.091 0.000 1.029 522 Q CA -0.848 54.935 55.803 -0.033 0.000 0.854 522 Q CB 0.673 29.409 28.738 -0.004 0.000 1.567 522 Q HN 0.495 nan 8.270 nan 0.000 0.481 523 Q N -0.272 119.428 119.800 -0.167 0.000 2.084 523 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 523 Q C -0.446 175.215 176.000 -0.566 0.000 0.978 523 Q CA 1.414 56.968 55.803 -0.416 0.000 0.844 523 Q CB 0.246 28.633 28.738 -0.586 0.000 0.898 523 Q HN 0.334 nan 8.270 nan 0.000 0.426 524 F N 0.581 120.527 119.950 -0.006 0.000 2.556 524 F HA 0.268 4.795 4.527 0.000 0.000 0.327 524 F C 0.034 175.829 175.800 -0.009 0.000 1.059 524 F CA -1.506 56.489 58.000 -0.008 0.000 0.953 524 F CB 1.044 40.038 39.000 -0.010 0.000 1.227 524 F HN -0.139 nan 8.300 nan 0.000 0.478 525 D N 1.729 122.256 120.400 0.212 0.000 2.472 525 D HA 0.230 4.870 4.640 0.000 0.000 0.237 525 D C -0.390 175.965 176.300 0.092 0.000 1.141 525 D CA 0.826 54.891 54.000 0.108 0.000 0.875 525 D CB 0.673 41.520 40.800 0.079 0.000 1.192 525 D HN 0.250 nan 8.370 nan 0.000 0.450 526 I N 1.479 122.082 120.570 0.055 0.000 2.439 526 I HA 0.336 4.507 4.170 0.000 0.000 0.283 526 I C -0.240 175.887 176.117 0.017 0.000 1.023 526 I CA -0.813 60.508 61.300 0.034 0.000 1.100 526 I CB 1.785 39.805 38.000 0.033 0.000 1.238 526 I HN 0.269 nan 8.210 nan 0.000 0.445 527 A N 8.263 131.087 122.820 0.007 0.000 2.279 527 A HA 0.705 5.025 4.320 0.000 0.000 0.306 527 A C -0.316 177.266 177.584 -0.003 0.000 1.300 527 A CA -0.249 51.788 52.037 0.001 0.000 0.925 527 A CB -0.128 18.869 19.000 -0.004 0.000 1.152 527 A HN 0.681 nan 8.150 nan 0.000 0.544 528 I N 2.705 123.275 120.570 -0.000 0.000 2.359 528 I HA 0.429 4.599 4.170 0.000 0.000 0.294 528 I C 0.172 176.290 176.117 0.001 0.000 0.987 528 I CA -0.283 61.017 61.300 -0.001 0.000 1.225 528 I CB 1.535 39.537 38.000 0.003 0.000 1.366 528 I HN 0.854 nan 8.210 nan 0.000 0.466 529 Q N 5.349 125.149 119.800 0.000 0.000 2.377 529 Q HA 0.854 5.194 4.340 0.000 0.000 0.279 529 Q C -1.802 174.202 176.000 0.007 0.000 1.049 529 Q CA -1.110 54.695 55.803 0.004 0.000 0.825 529 Q CB 2.356 31.094 28.738 0.000 0.000 1.401 529 Q HN 0.661 nan 8.270 nan 0.000 0.404 530 A N 1.257 124.084 122.820 0.012 0.000 2.324 530 A HA 0.966 5.286 4.320 0.000 0.000 0.330 530 A C -0.947 176.649 177.584 0.020 0.000 1.165 530 A CA -0.068 51.980 52.037 0.017 0.000 0.813 530 A CB 1.480 20.493 19.000 0.021 0.000 1.197 530 A HN 1.006 nan 8.150 nan 0.000 0.484 531 A N 1.450 124.283 122.820 0.021 0.000 2.539 531 A HA 0.746 5.066 4.320 0.000 0.000 0.296 531 A C -0.983 176.619 177.584 0.030 0.000 1.073 531 A CA -0.425 51.629 52.037 0.028 0.000 0.700 531 A CB 0.971 19.983 19.000 0.020 0.000 1.296 531 A HN 0.775 nan 8.150 nan 0.000 0.405 532 I N 2.629 123.226 120.570 0.046 0.000 2.621 532 I HA 0.515 4.685 4.170 0.000 0.000 0.276 532 I C 0.936 177.090 176.117 0.063 0.000 1.118 532 I CA 0.497 61.818 61.300 0.035 0.000 1.159 532 I CB 0.336 38.344 38.000 0.013 0.000 1.357 532 I HN 1.268 nan 8.210 nan 0.000 0.513 533 G N 3.620 112.448 108.800 0.046 0.000 2.498 533 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 533 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 533 G C 0.661 175.585 174.900 0.040 0.000 1.170 533 G CA 0.245 45.376 45.100 0.051 0.000 0.944 533 G HN 0.353 nan 8.290 nan 0.000 0.567 534 T N 1.091 115.663 114.554 0.030 0.000 2.881 534 T HA 0.015 4.365 4.350 0.000 0.000 0.270 534 T C 1.014 175.620 174.700 -0.157 0.000 1.068 534 T CA 2.106 64.148 62.100 -0.098 0.000 1.131 534 T CB -0.256 68.484 68.868 -0.213 0.000 0.871 534 T HN 0.631 nan 8.240 nan 0.000 0.479 535 H N 0.321 119.385 119.070 -0.011 0.000 2.723 535 H HA 0.386 4.942 4.556 0.000 0.000 0.294 535 H C 0.038 175.362 175.328 -0.008 0.000 1.079 535 H CA -0.542 55.500 56.048 -0.009 0.000 1.411 535 H CB 0.008 29.764 29.762 -0.010 0.000 1.439 535 H HN 0.227 nan 8.280 nan 0.000 0.474 536 I N 5.123 125.730 120.570 0.062 0.000 2.533 536 I HA -0.056 4.114 4.170 0.000 0.000 0.284 536 I C 1.274 177.424 176.117 0.055 0.000 1.109 536 I CA 0.458 61.783 61.300 0.041 0.000 1.412 536 I CB 0.531 38.539 38.000 0.013 0.000 1.396 536 I HN 0.745 nan 8.210 nan 0.000 0.543 537 I N 3.382 123.977 120.570 0.042 0.000 4.323 537 I HA 0.564 4.734 4.170 0.000 0.000 0.328 537 I C 0.573 176.705 176.117 0.024 0.000 1.310 537 I CA -0.030 61.290 61.300 0.034 0.000 1.186 537 I CB 0.576 38.594 38.000 0.030 0.000 1.130 537 I HN 0.461 nan 8.210 nan 0.000 0.411 538 A N 1.442 124.274 122.820 0.021 0.000 2.491 538 A HA 0.761 5.081 4.320 0.000 0.000 0.293 538 A C -1.045 176.547 177.584 0.014 0.000 1.047 538 A CA -0.524 51.523 52.037 0.017 0.000 0.735 538 A CB 1.448 20.459 19.000 0.018 0.000 1.281 538 A HN 0.250 nan 8.150 nan 0.000 0.398 539 R N 1.133 121.639 120.500 0.011 0.000 2.621 539 R HA 0.773 5.114 4.340 0.000 0.000 0.284 539 R C -1.402 174.902 176.300 0.007 0.000 0.998 539 R CA -0.192 55.912 56.100 0.007 0.000 0.895 539 R CB 2.155 32.458 30.300 0.005 0.000 1.195 539 R HN 0.817 nan 8.270 nan 0.000 0.450 540 S N 1.106 116.810 115.700 0.006 0.000 2.546 540 S HA 0.328 4.798 4.470 0.000 0.000 0.272 540 S C -1.473 173.131 174.600 0.005 0.000 1.140 540 S CA -0.352 57.851 58.200 0.005 0.000 0.920 540 S CB 1.980 65.183 63.200 0.006 0.000 1.083 540 S HN 0.528 nan 8.310 nan 0.000 0.476 541 T N 3.364 117.921 114.554 0.006 0.000 2.770 541 T HA 0.511 4.862 4.350 0.000 0.000 0.283 541 T C -0.765 173.940 174.700 0.009 0.000 0.988 541 T CA -0.395 61.710 62.100 0.008 0.000 0.957 541 T CB 0.495 69.369 68.868 0.009 0.000 0.930 541 T HN 0.445 nan 8.240 nan 0.000 0.443 542 V N 7.929 127.851 119.914 0.013 0.000 2.352 542 V HA 0.233 4.353 4.120 0.000 0.000 0.253 542 V C 0.753 176.857 176.094 0.016 0.000 1.083 542 V CA -0.719 61.589 62.300 0.013 0.000 0.993 542 V CB -0.165 31.667 31.823 0.015 0.000 1.111 542 V HN 0.730 nan 8.190 nan 0.000 0.490 543 K N 4.696 125.102 120.400 0.010 0.000 2.489 543 K HA 0.020 4.340 4.320 0.000 0.000 0.278 543 K C 0.640 177.244 176.600 0.008 0.000 1.000 543 K CA 0.184 56.477 56.287 0.010 0.000 1.012 543 K CB 0.495 32.997 32.500 0.003 0.000 0.903 543 K HN 0.899 nan 8.250 nan 0.000 0.485 544 Q N 1.276 121.083 119.800 0.011 0.000 2.361 544 Q HA 0.103 4.443 4.340 0.000 0.000 0.276 544 Q C -0.170 175.814 176.000 -0.027 0.000 1.022 544 Q CA -0.732 55.065 55.803 -0.010 0.000 0.898 544 Q CB 0.313 29.045 28.738 -0.010 0.000 1.246 544 Q HN 0.169 nan 8.270 nan 0.000 0.410 545 L N 2.464 123.659 121.223 -0.046 0.000 2.506 545 L HA 0.055 4.395 4.340 0.000 0.000 0.281 545 L C 0.671 177.512 176.870 -0.050 0.000 1.228 545 L CA 0.839 55.652 54.840 -0.045 0.000 0.850 545 L CB 0.202 42.229 42.059 -0.054 0.000 1.110 545 L HN 0.680 nan 8.230 nan 0.000 0.496 546 R N 2.623 123.102 120.500 -0.036 0.000 2.594 546 R HA 0.151 4.491 4.340 0.000 0.000 0.272 546 R C 0.127 176.402 176.300 -0.041 0.000 1.074 546 R CA -0.499 55.581 56.100 -0.034 0.000 1.105 546 R CB 0.507 30.794 30.300 -0.022 0.000 1.008 546 R HN 0.587 nan 8.270 nan 0.000 0.472 547 K N 2.249 122.623 120.400 -0.043 0.000 2.380 547 K HA -0.094 4.226 4.320 0.000 0.000 0.267 547 K C -0.089 176.491 176.600 -0.034 0.000 0.990 547 K CA -0.248 56.012 56.287 -0.046 0.000 0.946 547 K CB 0.400 32.873 32.500 -0.043 0.000 0.937 547 K HN 0.601 nan 8.250 nan 0.000 0.491 548 N N -1.488 117.192 118.700 -0.034 0.000 2.884 548 N HA -0.176 4.564 4.740 0.000 0.000 0.210 548 N C -0.564 174.933 175.510 -0.022 0.000 0.941 548 N CA 1.411 54.446 53.050 -0.025 0.000 1.131 548 N CB -1.280 37.197 38.487 -0.018 0.000 0.965 548 N HN 0.419 nan 8.380 nan 0.000 0.591 549 V N 2.006 121.905 119.914 -0.025 0.000 2.732 549 V HA 0.329 4.449 4.120 0.000 0.000 0.297 549 V C 1.011 177.092 176.094 -0.023 0.000 1.060 549 V CA -0.334 61.954 62.300 -0.020 0.000 1.038 549 V CB 1.198 33.009 31.823 -0.019 0.000 1.003 549 V HN 0.120 nan 8.190 nan 0.000 0.481 550 L N 2.921 124.135 121.223 -0.015 0.000 2.343 550 L HA 0.680 5.020 4.340 0.000 0.000 0.275 550 L C 0.595 177.460 176.870 -0.010 0.000 1.056 550 L CA -0.580 54.252 54.840 -0.013 0.000 0.804 550 L CB 1.216 43.271 42.059 -0.007 0.000 1.203 550 L HN 0.743 nan 8.230 nan 0.000 0.440 551 A N 3.116 125.930 122.820 -0.010 0.000 2.454 551 A HA 0.419 4.739 4.320 0.000 0.000 0.260 551 A C -0.235 177.354 177.584 0.008 0.000 1.106 551 A CA -0.070 51.966 52.037 -0.003 0.000 0.780 551 A CB -0.066 18.932 19.000 -0.004 0.000 1.044 551 A HN 0.762 nan 8.150 nan 0.000 0.498 552 K N 0.865 121.275 120.400 0.016 0.000 2.350 552 K HA 0.698 5.018 4.320 0.000 0.000 0.241 552 K C -1.353 175.273 176.600 0.042 0.000 0.994 552 K CA -0.626 55.677 56.287 0.027 0.000 0.839 552 K CB 2.194 34.711 32.500 0.029 0.000 1.244 552 K HN 0.585 nan 8.250 nan 0.000 0.443 553 C N 1.365 120.697 119.300 0.054 0.000 2.609 553 C HA 0.292 4.752 4.460 0.000 0.000 0.313 553 C C -1.021 174.040 174.990 0.117 0.000 1.175 553 C CA -0.895 58.171 59.018 0.079 0.000 1.434 553 C CB 0.436 28.209 27.740 0.055 0.000 2.005 553 C HN 0.798 nan 8.230 nan 0.000 0.471 554 Y N 2.737 123.039 120.300 0.004 0.000 2.620 554 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 554 Y C 0.881 176.784 175.900 0.004 0.000 1.186 554 Y CA 1.057 59.160 58.100 0.004 0.000 1.467 554 Y CB 0.355 38.818 38.460 0.005 0.000 1.262 554 Y HN 0.867 nan 8.280 nan 0.000 0.550 555 G N 0.000 108.540 108.800 -0.433 0.000 5.446 555 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 555 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 555 G CA 0.000 44.874 45.100 -0.376 0.000 0.502 555 G HN 0.000 nan 8.290 nan 0.000 0.925