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_C 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 K N 1.065 121.503 120.400 0.063 0.000 2.439 2 K HA 0.035 4.355 4.320 0.000 0.000 0.197 2 K C 0.475 177.175 176.600 0.167 0.000 1.041 2 K CA 0.927 57.270 56.287 0.093 0.000 0.970 2 K CB -0.023 32.519 32.500 0.070 0.000 0.773 2 K HN 0.222 nan 8.250 nan 0.000 0.479 3 N N 0.153 118.940 118.700 0.144 0.000 2.235 3 N HA 0.157 4.898 4.740 0.000 0.000 0.209 3 N C -0.570 175.135 175.510 0.325 0.000 1.122 3 N CA 0.145 53.339 53.050 0.239 0.000 0.845 3 N CB 0.491 38.914 38.487 -0.106 0.000 1.004 3 N HN 0.039 nan 8.380 nan 0.000 0.499 4 I N 0.860 121.561 120.570 0.219 0.000 2.392 4 I HA 0.347 4.517 4.170 0.000 0.000 0.295 4 I C 0.018 176.245 176.117 0.183 0.000 0.985 4 I CA -0.731 60.682 61.300 0.187 0.000 1.221 4 I CB 1.090 39.164 38.000 0.122 0.000 1.366 4 I HN -0.227 nan 8.210 nan 0.000 0.467 5 R N 4.958 125.580 120.500 0.203 0.000 2.472 5 R HA 0.331 4.671 4.340 0.000 0.000 0.294 5 R C -1.203 175.280 176.300 0.304 0.000 1.243 5 R CA -0.707 55.511 56.100 0.198 0.000 1.023 5 R CB 0.885 31.264 30.300 0.132 0.000 1.157 5 R HN 0.533 nan 8.270 nan 0.000 0.530 6 N N 4.109 122.947 118.700 0.229 0.000 2.408 6 N HA 0.302 5.042 4.740 0.000 0.000 0.257 6 N C -0.384 175.290 175.510 0.272 0.000 1.064 6 N CA 0.071 53.241 53.050 0.201 0.000 0.952 6 N CB 0.903 39.453 38.487 0.105 0.000 1.093 6 N HN 0.363 nan 8.380 nan 0.000 0.490 7 F N -1.009 118.997 119.950 0.094 0.000 2.631 7 F HA 0.661 5.188 4.527 0.000 0.000 0.308 7 F C -0.359 175.539 175.800 0.163 0.000 1.097 7 F CA -1.136 56.919 58.000 0.093 0.000 0.952 7 F CB 0.821 39.857 39.000 0.060 0.000 1.307 7 F HN 0.260 nan 8.300 nan 0.000 0.450 8 S N 1.753 117.555 115.700 0.169 0.000 2.726 8 S HA 0.857 5.327 4.470 0.000 0.000 0.308 8 S C -0.962 173.787 174.600 0.250 0.000 1.115 8 S CA -0.891 57.399 58.200 0.150 0.000 0.965 8 S CB 2.015 65.262 63.200 0.080 0.000 1.145 8 S HN 0.716 nan 8.310 nan 0.000 0.532 9 I N 0.932 121.626 120.570 0.208 0.000 2.406 9 I HA 0.419 4.589 4.170 0.000 0.000 0.290 9 I C -1.031 175.135 176.117 0.083 0.000 0.999 9 I CA -0.714 60.663 61.300 0.128 0.000 1.124 9 I CB 1.482 39.505 38.000 0.039 0.000 1.289 9 I HN 0.525 nan 8.210 nan 0.000 0.441 10 I N 6.108 126.709 120.570 0.051 0.000 2.328 10 I HA 0.752 4.922 4.170 0.000 0.000 0.287 10 I C 0.205 176.334 176.117 0.019 0.000 1.012 10 I CA -0.074 61.243 61.300 0.028 0.000 1.195 10 I CB 1.239 39.242 38.000 0.006 0.000 1.350 10 I HN 0.700 nan 8.210 nan 0.000 0.464 11 A N 4.914 127.753 122.820 0.031 0.000 2.765 11 A HA 0.597 4.917 4.320 0.000 0.000 0.305 11 A C -0.253 177.389 177.584 0.096 0.000 1.229 11 A CA -0.277 51.785 52.037 0.043 0.000 0.653 11 A CB 1.573 20.586 19.000 0.021 0.000 1.375 11 A HN 0.737 nan 8.150 nan 0.000 0.540 12 H N -1.005 118.060 119.070 -0.008 0.000 1.933 12 H HA 0.372 4.928 4.556 0.000 0.000 0.174 12 H C 0.206 175.532 175.328 -0.003 0.000 0.918 12 H CA 0.789 56.836 56.048 -0.000 0.000 0.958 12 H CB 0.247 30.008 29.762 -0.002 0.000 1.056 12 H HN 0.536 nan 8.280 nan 0.000 0.350 19 T N -0.064 114.469 114.554 -0.034 0.000 2.828 19 T HA 0.432 4.782 4.350 0.000 0.000 0.290 19 T C 1.308 175.973 174.700 -0.059 0.000 1.019 19 T CA -0.574 61.500 62.100 -0.043 0.000 1.031 19 T CB 0.280 69.123 68.868 -0.043 0.000 1.001 19 T HN 0.489 nan 8.240 nan 0.000 0.531 20 L N 1.484 122.663 121.223 -0.073 0.000 2.127 20 L HA -0.059 4.281 4.340 0.000 0.000 0.211 20 L C 2.782 179.571 176.870 -0.135 0.000 1.089 20 L CA 2.239 57.023 54.840 -0.095 0.000 0.757 20 L CB -1.107 40.893 42.059 -0.098 0.000 0.899 20 L HN 0.943 nan 8.230 nan 0.000 0.434 21 S N -0.631 114.961 115.700 -0.180 0.000 2.374 21 S HA -0.246 4.224 4.470 0.000 0.000 0.227 21 S C 1.653 176.176 174.600 -0.127 0.000 1.037 21 S CA 1.956 59.991 58.200 -0.274 0.000 1.024 21 S CB -0.470 62.588 63.200 -0.238 0.000 0.861 21 S HN 0.655 nan 8.310 nan 0.000 0.456 22 D N 0.298 120.659 120.400 -0.066 0.000 2.194 22 D HA 0.070 4.710 4.640 0.000 0.000 0.204 22 D C 2.221 178.504 176.300 -0.030 0.000 0.964 22 D CA 0.719 54.702 54.000 -0.028 0.000 0.846 22 D CB -0.238 40.550 40.800 -0.020 0.000 0.962 22 D HN 0.352 nan 8.370 nan 0.000 0.490 23 R N -0.067 120.404 120.500 -0.047 0.000 2.148 23 R HA 0.140 4.480 4.340 0.000 0.000 0.223 23 R C 2.198 178.469 176.300 -0.048 0.000 1.088 23 R CA 0.361 56.435 56.100 -0.043 0.000 0.985 23 R CB -0.137 30.134 30.300 -0.049 0.000 0.880 23 R HN 0.213 nan 8.270 nan 0.000 0.451 24 I N 0.117 120.645 120.570 -0.070 0.000 2.163 24 I HA -0.270 3.900 4.170 0.000 0.000 0.240 24 I C 1.929 178.039 176.117 -0.011 0.000 1.081 24 I CA 1.361 62.619 61.300 -0.069 0.000 1.353 24 I CB -0.225 37.720 38.000 -0.092 0.000 1.054 24 I HN 0.086 nan 8.210 nan 0.000 0.407 25 I N 0.335 120.913 120.570 0.012 0.000 2.151 25 I HA -0.369 3.802 4.170 0.000 0.000 0.243 25 I C 2.632 178.775 176.117 0.043 0.000 1.080 25 I CA 1.595 62.926 61.300 0.052 0.000 1.339 25 I CB -0.502 37.535 38.000 0.061 0.000 1.039 25 I HN 0.331 nan 8.210 nan 0.000 0.409 26 Q N 0.447 120.260 119.800 0.022 0.000 2.096 26 Q HA -0.216 4.125 4.340 0.000 0.000 0.204 26 Q C 2.296 178.315 176.000 0.032 0.000 0.982 26 Q CA 2.046 57.862 55.803 0.022 0.000 0.850 26 Q CB -0.225 28.518 28.738 0.008 0.000 0.901 26 Q HN 0.732 nan 8.270 nan 0.000 0.422 27 I N -3.068 117.519 120.570 0.029 0.000 3.419 27 I HA 0.043 4.214 4.170 0.000 0.000 0.286 27 I C 0.968 177.143 176.117 0.097 0.000 1.268 27 I CA -0.097 61.233 61.300 0.050 0.000 1.414 27 I CB 0.145 38.164 38.000 0.032 0.000 1.074 27 I HN 0.046 nan 8.210 nan 0.000 0.457 28 C N 1.312 120.669 119.300 0.095 0.000 2.123 28 C HA 0.559 5.019 4.460 0.000 0.000 0.304 28 C C 2.615 177.667 174.990 0.103 0.000 2.981 28 C CA 0.338 59.438 59.018 0.136 0.000 1.895 28 C CB -0.002 27.828 27.740 0.150 0.000 2.561 28 C HN 0.587 nan 8.230 nan 0.000 0.336 29 G N 0.119 108.983 108.800 0.107 0.000 2.878 29 G HA2 0.183 4.143 3.960 0.000 0.000 0.267 29 G HA3 0.183 4.143 3.960 0.000 0.000 0.267 29 G C 0.672 175.612 174.900 0.068 0.000 1.104 29 G CA 2.006 47.158 45.100 0.086 0.000 0.746 29 G HN 2.004 nan 8.290 nan 0.000 0.696 58 S N -0.344 115.036 115.700 -0.533 0.000 2.542 58 S HA 0.712 5.182 4.470 0.000 0.000 0.276 58 S C -1.278 173.143 174.600 -0.298 0.000 1.148 58 S CA -0.344 57.519 58.200 -0.561 0.000 0.886 58 S CB 2.013 65.033 63.200 -0.301 0.000 1.109 58 S HN -0.006 nan 8.310 nan 0.000 0.458 59 V N 2.437 122.198 119.914 -0.256 0.000 2.686 59 V HA 0.626 4.746 4.120 0.000 0.000 0.306 59 V C -0.325 175.839 176.094 0.117 0.000 1.065 59 V CA -0.555 61.780 62.300 0.058 0.000 0.894 59 V CB 2.104 34.064 31.823 0.228 0.000 1.004 59 V HN 0.996 nan 8.190 nan 0.000 0.424 60 T N 6.404 121.050 114.554 0.153 0.000 2.758 60 T HA 0.782 5.132 4.350 0.000 0.000 0.285 60 T C -0.506 174.288 174.700 0.157 0.000 0.981 60 T CA -0.198 61.990 62.100 0.146 0.000 0.965 60 T CB 0.650 69.591 68.868 0.122 0.000 0.927 60 T HN 0.393 nan 8.240 nan 0.000 0.448 61 L N 2.540 123.868 121.223 0.176 0.000 2.371 61 L HA 0.579 4.919 4.340 0.000 0.000 0.262 61 L C -0.713 176.267 176.870 0.184 0.000 1.006 61 L CA -1.238 53.707 54.840 0.175 0.000 0.818 61 L CB 2.122 44.296 42.059 0.193 0.000 1.354 61 L HN 0.417 nan 8.230 nan 0.000 0.415 62 D N 0.827 121.325 120.400 0.164 0.000 2.198 62 D HA 0.354 4.994 4.640 0.000 0.000 0.245 62 D C -1.338 175.105 176.300 0.237 0.000 1.079 62 D CA 0.133 54.234 54.000 0.168 0.000 0.854 62 D CB 1.740 42.600 40.800 0.100 0.000 1.148 62 D HN 0.263 nan 8.370 nan 0.000 0.456 63 Y N 0.998 121.370 120.300 0.120 0.000 2.406 63 Y HA 0.302 4.852 4.550 0.000 0.000 0.340 63 Y C -0.748 175.230 175.900 0.131 0.000 0.975 63 Y CA -0.921 57.247 58.100 0.115 0.000 1.056 63 Y CB 1.358 39.887 38.460 0.115 0.000 1.210 63 Y HN 0.067 nan 8.280 nan 0.000 0.448 64 K N 5.323 125.369 120.400 -0.590 0.000 2.267 64 K HA 0.636 4.956 4.320 0.000 0.000 0.282 64 K C -0.340 175.642 176.600 -1.030 0.000 1.078 64 K CA -0.347 55.593 56.287 -0.579 0.000 0.903 64 K CB 0.718 33.056 32.500 -0.271 0.000 1.111 64 K HN 0.802 nan 8.250 nan 0.000 0.475 65 A N 1.551 123.989 122.820 -0.637 0.000 2.296 65 A HA 0.102 4.423 4.320 0.000 0.000 0.264 65 A C 1.145 178.662 177.584 -0.112 0.000 1.097 65 A CA -0.219 51.636 52.037 -0.304 0.000 0.811 65 A CB 0.404 19.451 19.000 0.079 0.000 1.072 65 A HN 0.786 nan 8.150 nan 0.000 0.495 66 S N -0.333 115.360 115.700 -0.011 0.000 2.603 66 S HA -0.105 4.365 4.470 0.000 0.000 0.229 66 S C 0.843 175.449 174.600 0.011 0.000 0.972 66 S CA 1.070 59.271 58.200 0.002 0.000 0.935 66 S CB -0.311 62.904 63.200 0.024 0.000 0.769 66 S HN 0.819 nan 8.310 nan 0.000 0.536 67 D N 0.905 121.325 120.400 0.033 0.000 2.349 67 D HA 0.141 4.781 4.640 0.000 0.000 0.224 67 D C 1.436 177.745 176.300 0.017 0.000 1.029 67 D CA 0.704 54.729 54.000 0.042 0.000 0.879 67 D CB -0.751 40.102 40.800 0.089 0.000 0.906 67 D HN 0.558 nan 8.370 nan 0.000 0.528 68 G N 0.258 109.051 108.800 -0.012 0.000 2.159 68 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 68 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 68 G C -0.024 174.833 174.900 -0.072 0.000 0.977 68 G CA 0.296 45.370 45.100 -0.043 0.000 0.652 68 G HN 0.565 nan 8.290 nan 0.000 0.531 69 E N 0.428 120.582 120.200 -0.077 0.000 2.191 69 E HA 0.592 4.942 4.350 0.000 0.000 0.274 69 E C -0.132 176.287 176.600 -0.302 0.000 0.948 69 E CA -0.436 55.840 56.400 -0.205 0.000 0.802 69 E CB 0.942 30.473 29.700 -0.282 0.000 1.137 69 E HN 0.095 nan 8.360 nan 0.000 0.397 70 T N 3.284 117.645 114.554 -0.323 0.000 2.780 70 T HA 0.235 4.585 4.350 0.000 0.000 0.294 70 T C -1.001 173.487 174.700 -0.353 0.000 0.949 70 T CA 0.005 61.965 62.100 -0.233 0.000 1.074 70 T CB 0.012 68.805 68.868 -0.124 0.000 0.910 70 T HN 0.256 nan 8.240 nan 0.000 0.501 71 Y N 1.732 122.052 120.300 0.035 0.000 2.352 71 Y HA 0.324 4.874 4.550 0.000 0.000 0.339 71 Y C 0.682 176.655 175.900 0.121 0.000 0.992 71 Y CA -0.962 57.191 58.100 0.088 0.000 1.100 71 Y CB 1.442 39.979 38.460 0.129 0.000 1.192 71 Y HN 0.505 nan 8.280 nan 0.000 0.458 72 Q N 4.678 124.616 119.800 0.231 0.000 2.344 72 Q HA 0.296 4.636 4.340 0.000 0.000 0.253 72 Q C -1.412 174.733 176.000 0.241 0.000 1.050 72 Q CA -0.200 55.718 55.803 0.192 0.000 0.912 72 Q CB 0.300 29.113 28.738 0.125 0.000 1.258 72 Q HN 0.705 nan 8.270 nan 0.000 0.443 73 L N 4.498 125.882 121.223 0.268 0.000 2.264 73 L HA 0.384 4.724 4.340 0.000 0.000 0.289 73 L C -0.233 176.803 176.870 0.276 0.000 1.044 73 L CA -0.583 54.457 54.840 0.333 0.000 0.807 73 L CB 0.930 43.223 42.059 0.390 0.000 1.192 73 L HN 0.545 nan 8.230 nan 0.000 0.425 74 N N 4.454 123.295 118.700 0.235 0.000 2.518 74 N HA 0.299 5.039 4.740 0.000 0.000 0.254 74 N C -1.104 174.340 175.510 -0.109 0.000 0.979 74 N CA -0.267 52.836 53.050 0.088 0.000 0.930 74 N CB 1.911 40.438 38.487 0.068 0.000 1.152 74 N HN 0.403 nan 8.380 nan 0.000 0.505 75 F N 2.835 122.554 119.950 -0.385 0.000 2.436 75 F HA 0.671 5.198 4.527 0.000 0.000 0.340 75 F C -1.017 174.564 175.800 -0.366 0.000 1.113 75 F CA -0.892 56.660 58.000 -0.747 0.000 1.022 75 F CB 0.770 39.184 39.000 -0.976 0.000 1.128 75 F HN 0.181 nan 8.300 nan 0.000 0.466 76 I N 4.709 124.893 120.570 -0.643 0.000 2.441 76 I HA 0.257 4.427 4.170 0.000 0.000 0.295 76 I C -0.341 175.474 176.117 -0.503 0.000 0.994 76 I CA -0.480 60.461 61.300 -0.600 0.000 1.144 76 I CB 1.349 39.198 38.000 -0.251 0.000 1.314 76 I HN 0.577 nan 8.210 nan 0.000 0.445 77 D N 3.184 123.269 120.400 -0.525 0.000 2.362 77 D HA 0.357 4.997 4.640 0.000 0.000 0.242 77 D C -0.718 175.531 176.300 -0.085 0.000 1.132 77 D CA 0.322 54.211 54.000 -0.185 0.000 0.907 77 D CB 0.943 41.615 40.800 -0.213 0.000 1.195 77 D HN 0.468 nan 8.370 nan 0.000 0.429 78 T N 3.969 118.519 114.554 -0.006 0.000 2.985 78 T HA 0.350 4.700 4.350 0.000 0.000 0.315 78 T C -2.345 172.354 174.700 -0.000 0.000 1.001 78 T CA -1.119 60.978 62.100 -0.005 0.000 1.016 78 T CB 1.644 70.528 68.868 0.026 0.000 0.993 78 T HN 0.252 nan 8.240 nan 0.000 0.454 79 P HA 0.304 nan 4.420 nan 0.000 0.271 79 P C 0.583 177.930 177.300 0.079 0.000 1.216 79 P CA -0.214 62.894 63.100 0.013 0.000 0.776 79 P CB 0.760 32.439 31.700 -0.035 0.000 0.881 80 G N 0.382 109.244 108.800 0.104 0.000 3.820 80 G HA2 0.102 4.062 3.960 0.000 0.000 0.293 80 G HA3 0.102 4.062 3.960 0.000 0.000 0.293 80 G C -0.122 174.859 174.900 0.136 0.000 1.152 80 G CA 0.074 45.234 45.100 0.100 0.000 0.921 80 G HN 0.622 nan 8.290 nan 0.000 0.544 81 H N -0.541 118.590 119.070 0.101 0.000 2.622 81 H HA 0.356 4.912 4.556 0.000 0.000 0.363 81 H C 1.344 176.674 175.328 0.003 0.000 1.151 81 H CA -0.701 55.383 56.048 0.060 0.000 1.184 81 H CB 2.197 32.009 29.762 0.083 0.000 1.643 81 H HN -0.062 nan 8.280 nan 0.000 0.531 82 V N 0.696 120.333 119.914 -0.462 0.000 2.867 82 V HA -0.151 3.969 4.120 0.000 0.000 0.260 82 V C 1.342 177.314 176.094 -0.204 0.000 1.099 82 V CA 1.717 63.823 62.300 -0.322 0.000 1.122 82 V CB -0.349 31.161 31.823 -0.522 0.000 0.708 82 V HN 0.701 nan 8.190 nan 0.000 0.490 83 D N 0.996 121.367 120.400 -0.048 0.000 2.144 83 D HA -0.056 4.584 4.640 0.000 0.000 0.199 83 D C 1.209 177.153 176.300 -0.594 0.000 0.984 83 D CA 1.492 55.260 54.000 -0.386 0.000 0.834 83 D CB -0.211 40.223 40.800 -0.610 0.000 0.955 83 D HN 0.657 nan 8.370 nan 0.000 0.465 84 F N -0.329 119.649 119.950 0.046 0.000 2.850 84 F HA 0.261 4.788 4.527 0.000 0.000 0.306 84 F C 1.938 177.754 175.800 0.026 0.000 1.162 84 F CA -0.387 57.624 58.000 0.018 0.000 1.327 84 F CB 0.267 39.274 39.000 0.013 0.000 0.953 84 F HN -0.242 nan 8.300 nan 0.000 0.507 85 S N 0.442 116.197 115.700 0.092 0.000 2.374 85 S HA -0.316 4.154 4.470 0.000 0.000 0.227 85 S C 2.170 176.828 174.600 0.097 0.000 1.037 85 S CA 1.883 60.119 58.200 0.059 0.000 1.024 85 S CB -0.381 62.816 63.200 -0.006 0.000 0.861 85 S HN 0.603 nan 8.310 nan 0.000 0.456 86 Y N 1.936 122.238 120.300 0.003 0.000 2.200 86 Y HA -0.046 4.504 4.550 0.000 0.000 0.290 86 Y C 2.128 178.043 175.900 0.026 0.000 1.137 86 Y CA 2.126 60.225 58.100 -0.000 0.000 1.163 86 Y CB -0.513 37.928 38.460 -0.032 0.000 0.988 86 Y HN 0.409 nan 8.280 nan 0.000 0.518 87 E N -0.559 119.667 120.200 0.045 0.000 2.110 87 E HA -0.183 4.167 4.350 0.000 0.000 0.193 87 E C 2.252 178.811 176.600 -0.067 0.000 0.988 87 E CA 1.533 57.913 56.400 -0.033 0.000 0.804 87 E CB -0.305 29.456 29.700 0.101 0.000 0.745 87 E HN 0.364 nan 8.360 nan 0.000 0.458 88 V N 1.812 121.723 119.914 -0.006 0.000 2.287 88 V HA -0.296 3.824 4.120 0.000 0.000 0.248 88 V C 2.661 178.723 176.094 -0.054 0.000 1.053 88 V CA 2.160 64.453 62.300 -0.012 0.000 1.027 88 V CB -0.748 31.090 31.823 0.024 0.000 0.646 88 V HN 0.391 nan 8.190 nan 0.000 0.447 89 S N 0.211 115.860 115.700 -0.086 0.000 2.402 89 S HA -0.186 4.284 4.470 0.000 0.000 0.229 89 S C 2.064 176.577 174.600 -0.146 0.000 1.021 89 S CA 0.846 58.988 58.200 -0.096 0.000 0.974 89 S CB -0.362 62.791 63.200 -0.079 0.000 0.800 89 S HN 0.445 nan 8.310 nan 0.000 0.484 90 R N 1.683 122.027 120.500 -0.259 0.000 2.090 90 R HA 0.198 4.538 4.340 0.000 0.000 0.228 90 R C 2.653 178.889 176.300 -0.107 0.000 1.110 90 R CA 1.294 57.259 56.100 -0.225 0.000 0.973 90 R CB -1.576 28.517 30.300 -0.346 0.000 0.869 90 R HN 0.541 nan 8.270 nan 0.000 0.440 91 S N 1.628 117.274 115.700 -0.091 0.000 2.368 91 S HA -0.045 4.425 4.470 0.000 0.000 0.225 91 S C 2.121 176.699 174.600 -0.036 0.000 1.030 91 S CA 0.931 59.098 58.200 -0.056 0.000 0.999 91 S CB -0.248 62.918 63.200 -0.057 0.000 0.844 91 S HN 0.183 nan 8.310 nan 0.000 0.459 92 L N 1.187 122.391 121.223 -0.031 0.000 2.131 92 L HA -0.077 4.264 4.340 0.000 0.000 0.210 92 L C 2.614 179.483 176.870 -0.002 0.000 1.092 92 L CA 0.963 55.799 54.840 -0.007 0.000 0.759 92 L CB -0.582 41.474 42.059 -0.004 0.000 0.903 92 L HN 0.329 nan 8.230 nan 0.000 0.435 93 A N -0.238 122.572 122.820 -0.017 0.000 2.172 93 A HA 0.024 4.344 4.320 0.000 0.000 0.216 93 A C 2.141 179.728 177.584 0.006 0.000 1.154 93 A CA 1.363 53.398 52.037 -0.004 0.000 0.701 93 A CB -0.413 18.578 19.000 -0.014 0.000 0.789 93 A HN 0.374 nan 8.150 nan 0.000 0.465 94 A N -1.927 120.894 122.820 0.001 0.000 2.387 94 A HA 0.440 4.760 4.320 0.000 0.000 0.234 94 A C 0.457 178.053 177.584 0.020 0.000 1.253 94 A CA 0.100 52.142 52.037 0.008 0.000 0.894 94 A CB -0.477 18.522 19.000 -0.003 0.000 0.963 94 A HN 0.434 nan 8.150 nan 0.000 0.508 95 C N -1.516 117.802 119.300 0.030 0.000 2.667 95 C HA 0.599 5.059 4.460 0.000 0.000 0.323 95 C C 1.057 176.085 174.990 0.064 0.000 1.214 95 C CA -0.386 58.667 59.018 0.058 0.000 1.721 95 C CB 1.727 29.510 27.740 0.072 0.000 2.275 95 C HN 0.595 nan 8.230 nan 0.000 0.491 96 E N 0.211 120.461 120.200 0.083 0.000 2.452 96 E HA 0.330 4.680 4.350 0.000 0.000 0.197 96 E C 0.814 177.456 176.600 0.069 0.000 1.022 96 E CA 0.448 56.889 56.400 0.069 0.000 0.890 96 E CB 0.470 30.210 29.700 0.067 0.000 0.918 96 E HN 0.891 nan 8.360 nan 0.000 0.496 97 G N -0.913 107.947 108.800 0.100 0.000 2.645 97 G HA2 0.748 4.708 3.960 0.000 0.000 0.292 97 G HA3 0.748 4.708 3.960 0.000 0.000 0.292 97 G C -1.570 173.417 174.900 0.144 0.000 1.415 97 G CA -0.216 44.940 45.100 0.092 0.000 0.785 97 G HN 0.122 nan 8.290 nan 0.000 0.483 98 A N -0.665 122.223 122.820 0.113 0.000 2.604 98 A HA 0.730 5.050 4.320 0.000 0.000 0.295 98 A C -1.233 176.400 177.584 0.083 0.000 1.067 98 A CA -0.610 51.516 52.037 0.148 0.000 0.683 98 A CB 1.116 20.177 19.000 0.101 0.000 1.281 98 A HN 0.877 nan 8.150 nan 0.000 0.407 99 L N 1.603 122.887 121.223 0.102 0.000 2.276 99 L HA 0.442 4.782 4.340 0.000 0.000 0.286 99 L C -0.533 176.343 176.870 0.010 0.000 1.061 99 L CA -0.702 54.149 54.840 0.019 0.000 0.807 99 L CB 1.224 43.279 42.059 -0.007 0.000 1.177 99 L HN 0.659 nan 8.230 nan 0.000 0.429 100 L N 5.618 126.830 121.223 -0.017 0.000 2.268 100 L HA 0.331 4.671 4.340 0.000 0.000 0.289 100 L C -0.387 176.465 176.870 -0.031 0.000 1.064 100 L CA 0.005 54.828 54.840 -0.027 0.000 0.824 100 L CB 1.090 43.122 42.059 -0.045 0.000 1.202 100 L HN 0.284 nan 8.230 nan 0.000 0.433 101 V N 6.264 126.165 119.914 -0.022 0.000 2.311 101 V HA 0.422 4.542 4.120 0.000 0.000 0.275 101 V C -0.070 176.014 176.094 -0.017 0.000 1.022 101 V CA -0.658 61.627 62.300 -0.024 0.000 0.830 101 V CB 1.208 33.017 31.823 -0.025 0.000 1.012 101 V HN 0.470 nan 8.190 nan 0.000 0.452 102 V N 3.132 123.032 119.914 -0.023 0.000 2.435 102 V HA 0.359 4.479 4.120 0.000 0.000 0.290 102 V C 0.168 176.251 176.094 -0.018 0.000 1.030 102 V CA -0.706 61.581 62.300 -0.022 0.000 0.881 102 V CB 1.952 33.756 31.823 -0.032 0.000 0.983 102 V HN 0.805 nan 8.190 nan 0.000 0.445 103 D N 3.377 123.769 120.400 -0.014 0.000 2.349 103 D HA 0.168 4.809 4.640 0.000 0.000 0.266 103 D C 1.103 177.394 176.300 -0.016 0.000 1.293 103 D CA 0.481 54.474 54.000 -0.012 0.000 0.926 103 D CB 1.679 42.473 40.800 -0.009 0.000 1.090 103 D HN 0.697 nan 8.370 nan 0.000 0.502 104 A N 3.709 126.520 122.820 -0.014 0.000 2.024 104 A HA -0.075 4.245 4.320 0.000 0.000 0.220 104 A C 2.016 179.595 177.584 -0.008 0.000 1.164 104 A CA 1.688 53.718 52.037 -0.012 0.000 0.643 104 A CB -0.360 18.633 19.000 -0.011 0.000 0.806 104 A HN 0.621 nan 8.150 nan 0.000 0.451 105 G N -1.304 107.491 108.800 -0.008 0.000 2.404 105 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 105 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 105 G C 1.631 176.526 174.900 -0.008 0.000 1.189 105 G CA 0.850 45.947 45.100 -0.005 0.000 0.789 105 G HN 0.468 nan 8.290 nan 0.000 0.533 106 Q N 0.125 119.914 119.800 -0.018 0.000 1.911 106 Q HA 0.377 4.717 4.340 0.000 0.000 0.202 106 Q C 1.191 177.172 176.000 -0.031 0.000 0.976 106 Q CA 1.275 57.058 55.803 -0.033 0.000 0.845 106 Q CB -0.472 28.231 28.738 -0.058 0.000 0.903 106 Q HN 0.525 nan 8.270 nan 0.000 0.437 107 G N -0.542 108.234 108.800 -0.040 0.000 2.359 107 G HA2 0.029 3.989 3.960 0.000 0.000 0.314 107 G HA3 0.029 3.989 3.960 0.000 0.000 0.314 107 G C -1.563 173.304 174.900 -0.056 0.000 1.364 107 G CA -0.348 44.730 45.100 -0.036 0.000 0.978 107 G HN 0.216 nan 8.290 nan 0.000 0.615 108 V N 0.724 120.608 119.914 -0.050 0.000 2.881 108 V HA 0.688 4.808 4.120 0.000 0.000 0.303 108 V C 0.281 176.335 176.094 -0.066 0.000 1.070 108 V CA 0.475 62.738 62.300 -0.061 0.000 1.074 108 V CB 1.266 33.049 31.823 -0.065 0.000 1.012 108 V HN 0.956 nan 8.190 nan 0.000 0.482 109 E N 3.938 124.095 120.200 -0.070 0.000 2.393 109 E HA 0.595 4.945 4.350 0.000 0.000 0.273 109 E C 0.264 176.850 176.600 -0.024 0.000 0.918 109 E CA -0.342 56.025 56.400 -0.054 0.000 0.773 109 E CB 1.930 31.568 29.700 -0.103 0.000 1.275 109 E HN 0.566 nan 8.360 nan 0.000 0.451 110 A N 1.194 124.025 122.820 0.018 0.000 1.972 110 A HA -0.239 4.081 4.320 0.000 0.000 0.219 110 A C 2.124 179.726 177.584 0.031 0.000 1.169 110 A CA 1.914 53.980 52.037 0.049 0.000 0.635 110 A CB -0.663 18.402 19.000 0.108 0.000 0.810 110 A HN 0.702 nan 8.150 nan 0.000 0.446 111 Q N 0.114 119.934 119.800 0.035 0.000 2.172 111 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 111 Q C 1.790 177.788 176.000 -0.003 0.000 0.964 111 Q CA 2.115 57.926 55.803 0.015 0.000 0.855 111 Q CB -1.295 27.476 28.738 0.056 0.000 0.918 111 Q HN 0.628 nan 8.270 nan 0.000 0.444 112 T N -1.186 113.366 114.554 -0.003 0.000 2.995 112 T HA 0.071 4.421 4.350 0.000 0.000 0.269 112 T C 1.994 176.621 174.700 -0.123 0.000 1.091 112 T CA 0.455 62.535 62.100 -0.033 0.000 1.128 112 T CB -0.207 68.653 68.868 -0.013 0.000 0.891 112 T HN 0.225 nan 8.240 nan 0.000 0.492 113 L N 0.534 121.660 121.223 -0.161 0.000 2.131 113 L HA 0.211 4.551 4.340 0.000 0.000 0.206 113 L C 3.316 179.946 176.870 -0.401 0.000 1.087 113 L CA 0.967 55.581 54.840 -0.378 0.000 0.767 113 L CB -0.701 41.198 42.059 -0.268 0.000 0.917 113 L HN 0.365 nan 8.230 nan 0.000 0.441 114 A N 0.475 123.229 122.820 -0.110 0.000 1.902 114 A HA -0.205 4.115 4.320 0.000 0.000 0.217 114 A C 2.012 179.580 177.584 -0.027 0.000 1.181 114 A CA 1.854 53.889 52.037 -0.003 0.000 0.623 114 A CB -0.525 18.465 19.000 -0.016 0.000 0.818 114 A HN 0.410 nan 8.150 nan 0.000 0.443 115 N N -0.433 118.232 118.700 -0.059 0.000 2.166 115 N HA -0.136 4.604 4.740 0.000 0.000 0.186 115 N C 1.706 177.178 175.510 -0.065 0.000 1.019 115 N CA 1.370 54.395 53.050 -0.041 0.000 0.856 115 N CB -1.046 37.425 38.487 -0.027 0.000 0.993 115 N HN 0.545 nan 8.380 nan 0.000 0.426 116 C N 0.355 119.561 119.300 -0.156 0.000 2.432 116 C HA -0.088 4.372 4.460 0.000 0.000 0.277 116 C C 2.429 177.331 174.990 -0.148 0.000 1.249 116 C CA 0.408 59.305 59.018 -0.201 0.000 1.725 116 C CB -1.274 26.256 27.740 -0.349 0.000 2.028 116 C HN 0.477 nan 8.230 nan 0.000 0.477 117 Y N 1.040 121.317 120.300 -0.038 0.000 2.224 117 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 117 Y C 2.842 178.724 175.900 -0.029 0.000 1.146 117 Y CA 1.704 59.779 58.100 -0.042 0.000 1.182 117 Y CB -0.605 37.811 38.460 -0.073 0.000 0.983 117 Y HN 0.485 nan 8.280 nan 0.000 0.524 118 T N -2.590 112.031 114.554 0.112 0.000 3.055 118 T HA 0.055 4.405 4.350 0.000 0.000 0.265 118 T C 1.832 176.557 174.700 0.040 0.000 1.111 118 T CA 0.615 62.753 62.100 0.063 0.000 1.118 118 T CB -0.283 68.609 68.868 0.041 0.000 0.909 118 T HN 0.304 nan 8.240 nan 0.000 0.501 119 A N 0.855 123.691 122.820 0.027 0.000 2.206 119 A HA 0.376 4.696 4.320 0.000 0.000 0.211 119 A C 2.166 179.768 177.584 0.029 0.000 1.158 119 A CA 0.570 52.619 52.037 0.020 0.000 0.761 119 A CB -0.641 18.362 19.000 0.004 0.000 0.801 119 A HN 0.575 nan 8.150 nan 0.000 0.473 120 M N -2.106 117.520 119.600 0.045 0.000 2.730 120 M HA 0.090 4.570 4.480 0.000 0.000 0.258 120 M C 1.618 177.947 176.300 0.049 0.000 1.279 120 M CA 0.416 55.745 55.300 0.049 0.000 1.183 120 M CB -0.114 32.527 32.600 0.067 0.000 1.291 120 M HN 0.323 nan 8.290 nan 0.000 0.518 121 E N 1.414 121.647 120.200 0.055 0.000 2.171 121 E HA -0.116 4.234 4.350 0.000 0.000 0.197 121 E C 0.159 176.781 176.600 0.037 0.000 0.997 121 E CA 0.926 57.352 56.400 0.044 0.000 0.810 121 E CB -0.173 29.553 29.700 0.044 0.000 0.738 121 E HN 0.491 nan 8.360 nan 0.000 0.467 122 M N 1.716 121.337 119.600 0.036 0.000 2.063 122 M HA 0.173 4.653 4.480 0.000 0.000 0.348 122 M C -0.672 175.647 176.300 0.031 0.000 1.180 122 M CA -0.254 55.065 55.300 0.032 0.000 1.059 122 M CB 1.256 33.873 32.600 0.028 0.000 1.544 122 M HN -0.255 nan 8.290 nan 0.000 0.447 123 D N 5.820 126.238 120.400 0.030 0.000 2.479 123 D HA 0.130 4.770 4.640 0.000 0.000 0.253 123 D C -0.403 175.915 176.300 0.029 0.000 1.278 123 D CA 0.621 54.638 54.000 0.029 0.000 1.145 123 D CB 0.030 40.846 40.800 0.026 0.000 1.118 123 D HN 0.531 nan 8.370 nan 0.000 0.513 124 L N 0.930 122.171 121.223 0.030 0.000 2.344 124 L HA 0.282 4.622 4.340 0.000 0.000 0.272 124 L C 0.971 177.857 176.870 0.027 0.000 1.035 124 L CA -0.900 53.960 54.840 0.033 0.000 0.807 124 L CB 1.552 43.634 42.059 0.038 0.000 1.237 124 L HN -0.044 nan 8.230 nan 0.000 0.442 125 E N 2.143 122.359 120.200 0.026 0.000 1.932 125 E HA 0.145 4.495 4.350 0.000 0.000 0.275 125 E C -0.891 175.714 176.600 0.008 0.000 1.159 125 E CA -0.245 56.162 56.400 0.012 0.000 0.905 125 E CB 1.172 30.874 29.700 0.004 0.000 1.059 125 E HN 0.220 nan 8.360 nan 0.000 0.400 126 V N 4.667 124.583 119.914 0.003 0.000 2.415 126 V HA 0.040 4.160 4.120 0.000 0.000 0.267 126 V C 0.404 176.486 176.094 -0.020 0.000 1.042 126 V CA -0.344 61.953 62.300 -0.005 0.000 1.000 126 V CB 1.102 32.917 31.823 -0.013 0.000 1.015 126 V HN 0.258 nan 8.190 nan 0.000 0.478 127 V N 9.121 129.017 119.914 -0.030 0.000 2.364 127 V HA 0.311 4.431 4.120 0.000 0.000 0.272 127 V C -1.962 174.103 176.094 -0.049 0.000 1.036 127 V CA -1.767 60.503 62.300 -0.049 0.000 0.880 127 V CB 1.560 33.334 31.823 -0.081 0.000 0.991 127 V HN 0.733 nan 8.190 nan 0.000 0.460 128 P HA 0.301 nan 4.420 nan 0.000 0.282 128 P C -0.919 176.352 177.300 -0.049 0.000 1.262 128 P CA -0.059 63.015 63.100 -0.043 0.000 0.773 128 P CB 1.433 33.111 31.700 -0.036 0.000 0.879 129 V N 4.951 124.836 119.914 -0.048 0.000 2.638 129 V HA 0.331 4.451 4.120 0.000 0.000 0.306 129 V C 0.178 176.247 176.094 -0.041 0.000 1.052 129 V CA -0.702 61.567 62.300 -0.052 0.000 0.885 129 V CB 2.043 33.827 31.823 -0.064 0.000 0.999 129 V HN 0.350 nan 8.190 nan 0.000 0.424 130 L N 4.411 125.611 121.223 -0.038 0.000 2.265 130 L HA 0.520 4.860 4.340 0.000 0.000 0.289 130 L C 0.178 177.030 176.870 -0.030 0.000 1.033 130 L CA 0.081 54.903 54.840 -0.030 0.000 0.814 130 L CB 0.827 42.871 42.059 -0.025 0.000 1.203 130 L HN 0.673 nan 8.230 nan 0.000 0.423 131 N N 2.349 121.033 118.700 -0.026 0.000 2.459 131 N HA 0.291 5.031 4.740 0.000 0.000 0.288 131 N C -0.524 174.975 175.510 -0.018 0.000 1.186 131 N CA -0.793 52.242 53.050 -0.025 0.000 0.917 131 N CB 0.882 39.354 38.487 -0.024 0.000 1.219 131 N HN 0.449 nan 8.380 nan 0.000 0.525 132 K N 1.003 121.393 120.400 -0.017 0.000 3.148 132 K HA -0.172 4.148 4.320 0.000 0.000 0.267 132 K C 0.722 177.315 176.600 -0.011 0.000 0.996 132 K CA 0.247 56.526 56.287 -0.013 0.000 0.737 132 K CB -1.608 30.887 32.500 -0.009 0.000 1.308 132 K HN 0.504 nan 8.250 nan 0.000 0.470 133 I N -3.302 117.260 120.570 -0.013 0.000 2.876 133 I HA -0.043 4.127 4.170 0.000 0.000 0.264 133 I C 1.412 177.524 176.117 -0.009 0.000 1.204 133 I CA 0.770 62.064 61.300 -0.011 0.000 1.485 133 I CB 0.003 37.995 38.000 -0.013 0.000 1.103 133 I HN -0.063 nan 8.210 nan 0.000 0.446 134 D N 1.588 121.982 120.400 -0.009 0.000 2.264 134 D HA 0.063 4.703 4.640 0.000 0.000 0.208 134 D C 0.990 177.287 176.300 -0.006 0.000 0.966 134 D CA 0.753 54.749 54.000 -0.008 0.000 0.864 134 D CB -0.140 40.655 40.800 -0.009 0.000 0.933 134 D HN 0.334 nan 8.370 nan 0.000 0.499 135 L N 1.960 123.180 121.223 -0.005 0.000 2.453 135 L HA 0.045 4.386 4.340 0.000 0.000 0.272 135 L C -0.881 175.988 176.870 -0.001 0.000 1.182 135 L CA -1.111 53.727 54.840 -0.003 0.000 0.858 135 L CB 0.478 42.535 42.059 -0.003 0.000 1.120 135 L HN -0.049 nan 8.230 nan 0.000 0.474 136 P HA -0.181 nan 4.420 nan 0.000 0.221 136 P C 0.903 178.205 177.300 0.003 0.000 1.145 136 P CA 1.184 64.285 63.100 0.002 0.000 0.795 136 P CB 0.240 31.941 31.700 0.002 0.000 0.775 137 A N -0.315 122.507 122.820 0.004 0.000 2.169 137 A HA 0.368 4.688 4.320 0.000 0.000 0.212 137 A C 1.392 178.979 177.584 0.005 0.000 1.153 137 A CA 0.328 52.369 52.037 0.006 0.000 0.756 137 A CB -0.875 18.129 19.000 0.007 0.000 0.813 137 A HN 0.270 nan 8.150 nan 0.000 0.471 138 A N 0.344 123.166 122.820 0.002 0.000 2.531 138 A HA 0.378 4.698 4.320 0.000 0.000 0.236 138 A C -0.268 177.317 177.584 0.002 0.000 1.062 138 A CA 0.322 52.359 52.037 0.000 0.000 0.760 138 A CB 0.048 19.047 19.000 -0.003 0.000 0.995 138 A HN 0.240 nan 8.150 nan 0.000 0.501 139 D N 2.696 123.097 120.400 0.002 0.000 2.389 139 D HA 0.403 5.043 4.640 0.000 0.000 0.256 139 D C -2.210 174.090 176.300 0.001 0.000 1.239 139 D CA -1.578 52.424 54.000 0.004 0.000 0.925 139 D CB 1.678 42.483 40.800 0.009 0.000 1.145 139 D HN 0.133 nan 8.370 nan 0.000 0.542 140 P HA 0.016 nan 4.420 nan 0.000 0.220 140 P C 0.917 178.215 177.300 -0.002 0.000 1.152 140 P CA 0.690 63.787 63.100 -0.005 0.000 0.812 140 P CB 0.936 32.633 31.700 -0.006 0.000 0.792 141 E N -0.547 119.654 120.200 0.001 0.000 2.046 141 E HA -0.064 4.286 4.350 0.000 0.000 0.190 141 E C 2.234 178.839 176.600 0.007 0.000 0.982 141 E CA 0.788 57.190 56.400 0.004 0.000 0.800 141 E CB -0.643 29.061 29.700 0.006 0.000 0.756 141 E HN -0.014 nan 8.360 nan 0.000 0.449 142 R N 0.429 120.935 120.500 0.010 0.000 2.096 142 R HA -0.096 4.244 4.340 0.000 0.000 0.235 142 R C 1.965 178.272 176.300 0.012 0.000 1.127 142 R CA 1.135 57.244 56.100 0.016 0.000 0.968 142 R CB -0.235 30.077 30.300 0.020 0.000 0.861 142 R HN 0.123 nan 8.270 nan 0.000 0.440 143 V N 0.803 120.720 119.914 0.005 0.000 2.453 143 V HA -0.163 3.957 4.120 0.000 0.000 0.247 143 V C 2.494 178.584 176.094 -0.007 0.000 1.048 143 V CA 1.648 63.946 62.300 -0.003 0.000 1.049 143 V CB -0.557 31.261 31.823 -0.009 0.000 0.672 143 V HN 0.435 nan 8.190 nan 0.000 0.457 144 A N -0.257 122.561 122.820 -0.005 0.000 1.933 144 A HA -0.249 4.071 4.320 0.000 0.000 0.218 144 A C 2.151 179.735 177.584 0.000 0.000 1.175 144 A CA 1.873 53.907 52.037 -0.006 0.000 0.628 144 A CB -0.436 18.562 19.000 -0.004 0.000 0.814 144 A HN 0.622 nan 8.150 nan 0.000 0.444 145 E N -0.415 119.790 120.200 0.008 0.000 2.153 145 E HA -0.191 4.159 4.350 0.000 0.000 0.194 145 E C 1.968 178.579 176.600 0.018 0.000 0.988 145 E CA 1.287 57.698 56.400 0.018 0.000 0.811 145 E CB -0.127 29.588 29.700 0.027 0.000 0.746 145 E HN 0.752 nan 8.360 nan 0.000 0.466 146 E N 0.540 120.743 120.200 0.006 0.000 2.072 146 E HA -0.131 4.219 4.350 0.000 0.000 0.190 146 E C 2.131 178.708 176.600 -0.040 0.000 0.982 146 E CA 0.647 57.040 56.400 -0.013 0.000 0.803 146 E CB -0.008 29.683 29.700 -0.015 0.000 0.755 146 E HN 0.233 nan 8.360 nan 0.000 0.453 147 I N 1.122 121.672 120.570 -0.033 0.000 2.163 147 I HA -0.284 3.886 4.170 0.000 0.000 0.243 147 I C 2.499 178.600 176.117 -0.026 0.000 1.085 147 I CA 1.300 62.576 61.300 -0.041 0.000 1.347 147 I CB -0.135 37.844 38.000 -0.035 0.000 1.044 147 I HN 0.109 nan 8.210 nan 0.000 0.408 148 E N 0.471 120.667 120.200 -0.007 0.000 2.208 148 E HA -0.229 4.122 4.350 0.000 0.000 0.193 148 E C 1.494 178.110 176.600 0.026 0.000 0.988 148 E CA 1.118 57.525 56.400 0.011 0.000 0.828 148 E CB 0.170 29.880 29.700 0.016 0.000 0.763 148 E HN 0.406 nan 8.360 nan 0.000 0.478 149 D N -0.677 119.734 120.400 0.019 0.000 2.146 149 D HA -0.021 4.619 4.640 0.000 0.000 0.209 149 D C 1.713 178.006 176.300 -0.010 0.000 0.973 149 D CA 1.086 55.120 54.000 0.057 0.000 0.860 149 D CB 0.234 41.081 40.800 0.079 0.000 1.015 149 D HN 0.126 nan 8.370 nan 0.000 0.465 150 I N -0.377 120.073 120.570 -0.200 0.000 2.429 150 I HA -0.100 4.070 4.170 0.000 0.000 0.247 150 I C 2.104 178.219 176.117 -0.004 0.000 1.099 150 I CA 0.403 61.493 61.300 -0.351 0.000 1.422 150 I CB -0.031 37.710 38.000 -0.431 0.000 1.112 150 I HN -0.056 nan 8.210 nan 0.000 0.430 151 V N 0.733 120.641 119.914 -0.010 0.000 2.488 151 V HA 0.123 4.243 4.120 0.000 0.000 0.246 151 V C 1.514 177.671 176.094 0.104 0.000 1.046 151 V CA 1.095 63.413 62.300 0.029 0.000 1.053 151 V CB -1.243 30.526 31.823 -0.091 0.000 0.679 151 V HN 0.692 nan 8.190 nan 0.000 0.458 152 G N 0.766 109.602 108.800 0.060 0.000 2.303 152 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 152 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 152 G C -0.598 174.326 174.900 0.040 0.000 1.106 152 G CA 0.044 45.182 45.100 0.063 0.000 0.900 152 G HN 0.355 nan 8.290 nan 0.000 0.495 153 I N 0.118 120.698 120.570 0.017 0.000 2.509 153 I HA 0.400 4.570 4.170 0.000 0.000 0.293 153 I C 0.016 176.135 176.117 0.003 0.000 1.020 153 I CA -1.095 60.209 61.300 0.006 0.000 1.088 153 I CB 1.908 39.901 38.000 -0.011 0.000 1.267 153 I HN 0.178 nan 8.210 nan 0.000 0.430 154 D N 5.094 125.496 120.400 0.003 0.000 2.382 154 D HA 0.400 5.040 4.640 0.000 0.000 0.259 154 D C 0.233 176.529 176.300 -0.007 0.000 1.224 154 D CA 0.486 54.486 54.000 0.001 0.000 0.894 154 D CB 0.860 41.661 40.800 0.001 0.000 1.127 154 D HN 0.599 nan 8.370 nan 0.000 0.487 155 A N 2.728 125.544 122.820 -0.007 0.000 2.624 155 A HA 0.108 4.428 4.320 0.000 0.000 0.287 155 A C 1.480 179.058 177.584 -0.010 0.000 1.087 155 A CA 0.097 52.127 52.037 -0.012 0.000 0.964 155 A CB -0.211 18.780 19.000 -0.015 0.000 1.231 155 A HN 0.557 nan 8.150 nan 0.000 0.551 156 T N -3.343 111.208 114.554 -0.006 0.000 3.113 156 T HA -0.000 4.350 4.350 0.000 0.000 0.263 156 T C 0.604 175.300 174.700 -0.008 0.000 1.143 156 T CA 1.602 63.699 62.100 -0.004 0.000 1.090 156 T CB -0.081 68.787 68.868 -0.000 0.000 0.922 156 T HN 0.213 nan 8.240 nan 0.000 0.521 157 D N 0.698 121.091 120.400 -0.012 0.000 2.673 157 D HA 0.489 5.129 4.640 0.000 0.000 0.278 157 D C 0.221 176.508 176.300 -0.022 0.000 1.393 157 D CA -0.388 53.603 54.000 -0.015 0.000 0.805 157 D CB 0.175 40.966 40.800 -0.014 0.000 1.110 157 D HN 0.512 nan 8.370 nan 0.000 0.476 158 A N 0.270 123.077 122.820 -0.022 0.000 2.477 158 A HA 0.413 4.733 4.320 0.000 0.000 0.246 158 A C 0.436 178.000 177.584 -0.033 0.000 1.078 158 A CA -0.275 51.744 52.037 -0.030 0.000 0.770 158 A CB 0.416 19.399 19.000 -0.028 0.000 1.011 158 A HN 0.123 nan 8.150 nan 0.000 0.494 159 V N 3.491 123.379 119.914 -0.042 0.000 2.811 159 V HA 0.401 4.521 4.120 0.000 0.000 0.302 159 V C 0.638 176.706 176.094 -0.043 0.000 1.063 159 V CA -0.233 62.039 62.300 -0.045 0.000 1.088 159 V CB 0.423 32.209 31.823 -0.061 0.000 0.982 159 V HN 1.022 nan 8.190 nan 0.000 0.485 160 R N 2.816 123.293 120.500 -0.038 0.000 2.744 160 R HA 0.874 5.214 4.340 0.000 0.000 0.279 160 R C -1.140 175.139 176.300 -0.035 0.000 0.977 160 R CA -0.629 55.450 56.100 -0.034 0.000 0.906 160 R CB 1.616 31.901 30.300 -0.025 0.000 1.197 160 R HN 0.836 nan 8.270 nan 0.000 0.463 161 C N -1.604 117.675 119.300 -0.035 0.000 3.239 161 C HA 0.654 5.114 4.460 0.000 0.000 0.317 161 C C 0.175 175.147 174.990 -0.030 0.000 1.310 161 C CA -1.090 57.907 59.018 -0.036 0.000 1.371 161 C CB 1.620 29.331 27.740 -0.049 0.000 1.714 161 C HN 0.924 nan 8.230 nan 0.000 0.473 162 S N 0.215 115.899 115.700 -0.028 0.000 2.601 162 S HA 0.581 5.051 4.470 0.000 0.000 0.271 162 S C 1.081 175.666 174.600 -0.025 0.000 1.305 162 S CA 0.299 58.486 58.200 -0.023 0.000 1.022 162 S CB 1.180 64.369 63.200 -0.018 0.000 0.940 162 S HN 1.715 nan 8.310 nan 0.000 0.525 163 A N 4.368 127.175 122.820 -0.021 0.000 1.903 163 A HA 0.112 4.432 4.320 0.000 0.000 0.213 163 A C 1.939 179.512 177.584 -0.019 0.000 1.185 163 A CA 0.872 52.896 52.037 -0.021 0.000 0.628 163 A CB -0.370 18.620 19.000 -0.017 0.000 0.830 163 A HN 0.879 nan 8.150 nan 0.000 0.446 164 K N -0.340 120.051 120.400 -0.016 0.000 1.997 164 K HA -0.035 4.285 4.320 0.000 0.000 0.212 164 K C 2.304 178.896 176.600 -0.013 0.000 1.033 164 K CA 1.742 58.021 56.287 -0.013 0.000 0.950 164 K CB -0.754 31.740 32.500 -0.010 0.000 0.751 164 K HN 0.527 nan 8.250 nan 0.000 0.444 165 T N -1.812 112.735 114.554 -0.012 0.000 2.701 165 T HA -0.001 4.349 4.350 0.000 0.000 0.263 165 T C 1.608 176.301 174.700 -0.012 0.000 1.040 165 T CA 1.193 63.287 62.100 -0.010 0.000 1.147 165 T CB -0.445 68.418 68.868 -0.008 0.000 0.865 165 T HN 0.522 nan 8.240 nan 0.000 0.426 166 G N 0.777 109.567 108.800 -0.016 0.000 2.164 166 G HA2 -0.068 3.893 3.960 0.000 0.000 0.154 166 G HA3 -0.068 3.893 3.960 0.000 0.000 0.154 166 G C 0.037 174.924 174.900 -0.021 0.000 1.014 166 G CA -0.262 44.826 45.100 -0.021 0.000 0.683 166 G HN 1.279 nan 8.290 nan 0.000 0.500 167 V N -1.251 118.653 119.914 -0.018 0.000 2.637 167 V HA 0.705 4.825 4.120 0.000 0.000 0.296 167 V C 1.590 177.669 176.094 -0.025 0.000 1.046 167 V CA 0.753 63.043 62.300 -0.017 0.000 1.066 167 V CB 0.904 32.720 31.823 -0.012 0.000 0.968 167 V HN 2.118 nan 8.190 nan 0.000 0.483 168 G N 2.447 111.231 108.800 -0.027 0.000 2.284 168 G HA2 -0.274 3.686 3.960 0.000 0.000 0.230 168 G HA3 -0.274 3.686 3.960 0.000 0.000 0.230 168 G C 0.575 175.442 174.900 -0.056 0.000 1.021 168 G CA 0.351 45.429 45.100 -0.037 0.000 0.619 168 G HN 1.148 nan 8.290 nan 0.000 0.510 169 V N 1.229 121.107 119.914 -0.061 0.000 2.407 169 V HA -0.218 3.902 4.120 0.000 0.000 0.248 169 V C 2.642 178.665 176.094 -0.118 0.000 1.055 169 V CA 2.976 65.223 62.300 -0.089 0.000 1.049 169 V CB -0.438 31.337 31.823 -0.079 0.000 0.662 169 V HN 0.627 nan 8.190 nan 0.000 0.455 170 Q N -0.069 119.683 119.800 -0.079 0.000 2.119 170 Q HA -0.230 4.110 4.340 0.000 0.000 0.201 170 Q C 1.783 177.740 176.000 -0.071 0.000 0.972 170 Q CA 1.907 57.669 55.803 -0.069 0.000 0.847 170 Q CB -0.040 28.708 28.738 0.016 0.000 0.903 170 Q HN 0.657 nan 8.270 nan 0.000 0.433 171 D N -0.598 119.769 120.400 -0.056 0.000 2.234 171 D HA -0.089 4.551 4.640 0.000 0.000 0.205 171 D C 1.799 178.045 176.300 -0.090 0.000 0.962 171 D CA 0.571 54.540 54.000 -0.052 0.000 0.855 171 D CB 0.072 40.850 40.800 -0.036 0.000 0.951 171 D HN 0.119 nan 8.370 nan 0.000 0.500 172 V N 0.676 120.518 119.914 -0.120 0.000 2.358 172 V HA -0.182 3.938 4.120 0.000 0.000 0.246 172 V C 2.323 178.281 176.094 -0.227 0.000 1.047 172 V CA 0.970 63.176 62.300 -0.157 0.000 1.035 172 V CB -0.274 31.455 31.823 -0.156 0.000 0.658 172 V HN 0.147 nan 8.190 nan 0.000 0.452 173 L N -0.204 120.851 121.223 -0.279 0.000 2.056 173 L HA -0.092 4.248 4.340 0.000 0.000 0.207 173 L C 2.552 179.251 176.870 -0.285 0.000 1.078 173 L CA 1.747 56.337 54.840 -0.417 0.000 0.749 173 L CB -0.814 40.813 42.059 -0.721 0.000 0.901 173 L HN 0.306 nan 8.230 nan 0.000 0.433 174 E N -0.797 119.319 120.200 -0.139 0.000 2.077 174 E HA -0.251 4.099 4.350 0.000 0.000 0.193 174 E C 2.345 178.888 176.600 -0.095 0.000 0.989 174 E CA 0.849 57.227 56.400 -0.037 0.000 0.800 174 E CB -0.159 29.549 29.700 0.012 0.000 0.746 174 E HN 0.238 nan 8.360 nan 0.000 0.452 175 R N 1.312 121.742 120.500 -0.116 0.000 2.075 175 R HA -0.047 4.294 4.340 0.000 0.000 0.232 175 R C 2.406 178.615 176.300 -0.152 0.000 1.126 175 R CA 0.814 56.845 56.100 -0.115 0.000 0.963 175 R CB -0.891 29.346 30.300 -0.105 0.000 0.858 175 R HN 0.205 nan 8.270 nan 0.000 0.435 176 L N -0.349 120.743 121.223 -0.218 0.000 1.971 176 L HA -0.222 4.118 4.340 0.000 0.000 0.215 176 L C 1.974 178.701 176.870 -0.238 0.000 1.072 176 L CA 1.757 56.425 54.840 -0.286 0.000 0.758 176 L CB -0.434 41.337 42.059 -0.480 0.000 0.889 176 L HN 0.095 nan 8.230 nan 0.000 0.433 177 V N -0.052 119.713 119.914 -0.247 0.000 2.287 177 V HA -0.336 3.784 4.120 0.000 0.000 0.248 177 V C 2.725 178.680 176.094 -0.232 0.000 1.053 177 V CA 2.282 64.405 62.300 -0.295 0.000 1.027 177 V CB -0.797 30.780 31.823 -0.409 0.000 0.646 177 V HN 0.498 nan 8.190 nan 0.000 0.447 178 R N -0.359 120.042 120.500 -0.166 0.000 2.073 178 R HA -0.172 4.169 4.340 0.000 0.000 0.234 178 R C 1.862 178.114 176.300 -0.080 0.000 1.134 178 R CA 2.074 58.110 56.100 -0.107 0.000 0.952 178 R CB -0.162 30.092 30.300 -0.076 0.000 0.850 178 R HN 0.509 nan 8.270 nan 0.000 0.433 179 D N -0.480 119.870 120.400 -0.083 0.000 2.338 179 D HA 0.127 4.767 4.640 0.000 0.000 0.208 179 D C 0.277 176.549 176.300 -0.046 0.000 0.997 179 D CA 0.364 54.330 54.000 -0.057 0.000 0.880 179 D CB 0.435 41.202 40.800 -0.055 0.000 0.980 179 D HN 0.154 nan 8.370 nan 0.000 0.509 180 I N 3.815 124.349 120.570 -0.060 0.000 2.396 180 I HA 0.139 4.309 4.170 0.000 0.000 0.289 180 I C -2.062 174.048 176.117 -0.011 0.000 1.056 180 I CA -1.800 59.483 61.300 -0.028 0.000 1.365 180 I CB 1.217 39.201 38.000 -0.027 0.000 1.407 180 I HN -0.211 nan 8.210 nan 0.000 0.509 181 P HA 0.184 nan 4.420 nan 0.000 0.272 181 P C -2.591 174.734 177.300 0.042 0.000 1.223 181 P CA -1.403 61.710 63.100 0.023 0.000 0.784 181 P CB -0.118 31.597 31.700 0.025 0.000 0.923 182 P HA 0.214 nan 4.420 nan 0.000 0.274 182 P C -2.366 174.971 177.300 0.062 0.000 1.246 182 P CA -1.776 61.368 63.100 0.073 0.000 0.795 182 P CB -1.067 30.683 31.700 0.085 0.000 1.006 183 P HA 0.163 nan 4.420 nan 0.000 0.269 183 P C -0.316 177.009 177.300 0.041 0.000 1.215 183 P CA 0.366 63.496 63.100 0.052 0.000 0.780 183 P CB 0.833 32.564 31.700 0.052 0.000 0.898 184 E N -0.159 120.061 120.200 0.034 0.000 2.235 184 E HA 0.710 5.060 4.350 0.000 0.000 0.265 184 E C -0.100 176.513 176.600 0.022 0.000 0.940 184 E CA -0.839 55.577 56.400 0.027 0.000 0.819 184 E CB 1.788 31.503 29.700 0.026 0.000 1.206 184 E HN 0.742 nan 8.360 nan 0.000 0.409 185 G N 1.278 110.089 108.800 0.018 0.000 2.353 185 G HA2 -0.006 3.955 3.960 0.000 0.000 0.308 185 G HA3 -0.006 3.955 3.960 0.000 0.000 0.308 185 G C -1.860 173.046 174.900 0.010 0.000 1.418 185 G CA -0.952 44.156 45.100 0.013 0.000 0.966 185 G HN 0.447 nan 8.290 nan 0.000 0.638 186 D N 0.636 121.040 120.400 0.006 0.000 2.329 186 D HA 0.524 5.164 4.640 0.000 0.000 0.232 186 D C -1.342 174.958 176.300 -0.000 0.000 1.088 186 D CA -1.993 52.009 54.000 0.003 0.000 0.835 186 D CB 2.253 43.055 40.800 0.002 0.000 1.078 186 D HN -0.031 nan 8.370 nan 0.000 0.495 187 P HA -0.047 nan 4.420 nan 0.000 0.222 187 P C 0.589 177.884 177.300 -0.008 0.000 1.147 187 P CA 0.733 63.829 63.100 -0.006 0.000 0.790 187 P CB 0.570 32.267 31.700 -0.006 0.000 0.780 188 E N -0.914 119.282 120.200 -0.006 0.000 2.474 188 E HA 0.185 4.535 4.350 0.000 0.000 0.195 188 E C 1.173 177.769 176.600 -0.007 0.000 1.039 188 E CA -0.153 56.242 56.400 -0.007 0.000 0.881 188 E CB -0.539 29.157 29.700 -0.006 0.000 0.970 188 E HN 0.076 nan 8.360 nan 0.000 0.486 189 G N 1.540 110.337 108.800 -0.006 0.000 2.651 189 G HA2 0.249 4.209 3.960 0.000 0.000 0.260 189 G HA3 0.249 4.209 3.960 0.000 0.000 0.260 189 G C -2.291 172.604 174.900 -0.008 0.000 1.216 189 G CA -1.091 44.006 45.100 -0.005 0.000 0.913 189 G HN -0.015 nan 8.290 nan 0.000 0.535 190 P HA 0.036 nan 4.420 nan 0.000 0.268 190 P C 0.297 177.590 177.300 -0.011 0.000 1.205 190 P CA -0.217 62.877 63.100 -0.010 0.000 0.771 190 P CB 0.858 32.552 31.700 -0.010 0.000 0.858 191 L N 3.237 124.451 121.223 -0.014 0.000 2.525 191 L HA -0.030 4.310 4.340 0.000 0.000 0.278 191 L C 0.539 177.401 176.870 -0.014 0.000 1.218 191 L CA 0.750 55.581 54.840 -0.015 0.000 0.878 191 L CB -0.067 41.981 42.059 -0.018 0.000 1.127 191 L HN 0.440 nan 8.230 nan 0.000 0.492 192 Q N 4.483 124.276 119.800 -0.012 0.000 2.786 192 Q HA 0.419 4.759 4.340 0.000 0.000 0.240 192 Q C -1.118 174.878 176.000 -0.008 0.000 0.928 192 Q CA -0.457 55.340 55.803 -0.010 0.000 0.721 192 Q CB 1.941 30.677 28.738 -0.004 0.000 1.318 192 Q HN 0.726 nan 8.270 nan 0.000 0.474 193 A N 2.624 125.437 122.820 -0.011 0.000 2.271 193 A HA 0.532 4.852 4.320 0.000 0.000 0.317 193 A C -0.888 176.696 177.584 -0.001 0.000 1.245 193 A CA -0.558 51.474 52.037 -0.008 0.000 0.857 193 A CB 0.588 19.579 19.000 -0.015 0.000 1.175 193 A HN 0.611 nan 8.150 nan 0.000 0.512 194 L N 3.472 124.700 121.223 0.009 0.000 2.319 194 L HA 0.406 4.746 4.340 0.000 0.000 0.280 194 L C -0.449 176.438 176.870 0.028 0.000 1.099 194 L CA -0.085 54.767 54.840 0.021 0.000 0.828 194 L CB 0.343 42.415 42.059 0.022 0.000 1.150 194 L HN 0.579 nan 8.230 nan 0.000 0.442 195 I N 7.006 127.602 120.570 0.043 0.000 2.347 195 I HA 0.074 4.244 4.170 0.000 0.000 0.294 195 I C 1.146 177.301 176.117 0.063 0.000 1.090 195 I CA 0.606 61.939 61.300 0.054 0.000 1.314 195 I CB 0.469 38.508 38.000 0.065 0.000 1.423 195 I HN 0.682 nan 8.210 nan 0.000 0.503 196 I N 3.407 124.010 120.570 0.055 0.000 2.333 196 I HA -0.023 4.147 4.170 0.000 0.000 0.246 196 I C 0.615 176.772 176.117 0.066 0.000 1.106 196 I CA 1.127 62.451 61.300 0.041 0.000 1.411 196 I CB 0.028 38.048 38.000 0.034 0.000 1.082 196 I HN 0.584 nan 8.210 nan 0.000 0.420 197 D N -1.584 118.888 120.400 0.119 0.000 2.622 197 D HA 0.464 5.104 4.640 0.000 0.000 0.255 197 D C -1.449 174.956 176.300 0.174 0.000 1.246 197 D CA -0.254 53.850 54.000 0.173 0.000 0.795 197 D CB 2.014 42.951 40.800 0.228 0.000 1.369 197 D HN -0.214 nan 8.370 nan 0.000 0.425 198 S N 0.493 116.309 115.700 0.195 0.000 2.543 198 S HA 0.703 5.173 4.470 0.000 0.000 0.271 198 S C -1.675 173.048 174.600 0.206 0.000 1.148 198 S CA -0.874 57.347 58.200 0.035 0.000 0.914 198 S CB 0.735 63.914 63.200 -0.034 0.000 1.096 198 S HN 0.469 nan 8.310 nan 0.000 0.471 199 W N 1.827 123.144 121.300 0.029 0.000 3.062 199 W HA 0.832 5.492 4.660 0.000 0.000 0.336 199 W C -1.778 174.800 176.519 0.099 0.000 1.224 199 W CA -1.281 56.092 57.345 0.046 0.000 1.159 199 W CB 0.384 29.845 29.460 0.001 0.000 1.454 199 W HN 0.487 nan 8.180 nan 0.000 0.569 200 F N 3.289 123.342 119.950 0.171 0.000 2.410 200 F HA 0.330 4.857 4.527 0.000 0.000 0.349 200 F C -0.121 175.794 175.800 0.191 0.000 1.117 200 F CA -0.485 57.562 58.000 0.078 0.000 1.104 200 F CB 0.700 39.735 39.000 0.057 0.000 1.122 200 F HN 0.412 nan 8.300 nan 0.000 0.483 201 D N 5.001 125.131 120.400 -0.449 0.000 2.217 201 D HA 0.123 4.763 4.640 0.000 0.000 0.243 201 D C 0.356 176.328 176.300 -0.545 0.000 1.054 201 D CA -0.267 53.579 54.000 -0.257 0.000 0.838 201 D CB 1.117 41.857 40.800 -0.099 0.000 1.162 201 D HN 0.564 nan 8.370 nan 0.000 0.472 202 N N 2.332 120.926 118.700 -0.176 0.000 2.364 202 N HA -0.202 4.538 4.740 0.000 0.000 0.183 202 N C 0.924 176.433 175.510 -0.001 0.000 1.022 202 N CA 0.865 53.890 53.050 -0.042 0.000 0.883 202 N CB 0.129 38.673 38.487 0.094 0.000 0.965 202 N HN 0.593 nan 8.380 nan 0.000 0.438 203 Y N -0.300 119.901 120.300 -0.164 0.000 2.607 203 Y HA 0.223 4.773 4.550 0.000 0.000 0.276 203 Y C 1.626 177.438 175.900 -0.147 0.000 1.117 203 Y CA 0.100 58.131 58.100 -0.116 0.000 1.273 203 Y CB -0.055 38.359 38.460 -0.077 0.000 1.282 203 Y HN -0.206 nan 8.280 nan 0.000 0.514 204 L N 0.029 121.081 121.223 -0.285 0.000 2.307 204 L HA 0.360 4.700 4.340 0.000 0.000 0.211 204 L C 1.449 178.102 176.870 -0.362 0.000 1.099 204 L CA 1.275 55.904 54.840 -0.351 0.000 0.816 204 L CB -0.613 41.313 42.059 -0.222 0.000 0.952 204 L HN 0.483 nan 8.230 nan 0.000 0.455 205 G N -1.058 107.435 108.800 -0.511 0.000 2.475 205 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 205 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 205 G C -0.592 173.970 174.900 -0.563 0.000 1.201 205 G CA -0.469 44.284 45.100 -0.578 0.000 0.962 205 G HN -0.096 nan 8.290 nan 0.000 0.586 206 V N 1.060 120.832 119.914 -0.237 0.000 2.508 206 V HA 0.475 4.596 4.120 0.000 0.000 0.281 206 V C 0.683 176.566 176.094 -0.352 0.000 1.041 206 V CA -0.102 62.078 62.300 -0.199 0.000 1.016 206 V CB 0.941 32.716 31.823 -0.079 0.000 0.984 206 V HN 0.933 nan 8.190 nan 0.000 0.478 207 V N 4.207 123.752 119.914 -0.614 0.000 2.495 207 V HA 0.549 4.669 4.120 0.000 0.000 0.298 207 V C 0.002 175.490 176.094 -1.010 0.000 1.031 207 V CA -0.420 61.420 62.300 -0.766 0.000 0.871 207 V CB 1.913 33.206 31.823 -0.884 0.000 0.988 207 V HN 0.844 nan 8.190 nan 0.000 0.432 208 S N 4.330 119.713 115.700 -0.530 0.000 2.482 208 S HA 0.694 5.164 4.470 0.000 0.000 0.303 208 S C -0.644 173.887 174.600 -0.115 0.000 1.091 208 S CA -0.486 57.508 58.200 -0.344 0.000 1.057 208 S CB 1.760 64.868 63.200 -0.154 0.000 1.031 208 S HN 0.626 nan 8.310 nan 0.000 0.485 209 L N 3.904 125.168 121.223 0.068 0.000 2.292 209 L HA 0.610 4.950 4.340 0.000 0.000 0.284 209 L C -1.018 175.931 176.870 0.131 0.000 1.065 209 L CA 0.106 55.105 54.840 0.266 0.000 0.806 209 L CB 0.216 42.526 42.059 0.419 0.000 1.175 209 L HN 0.635 nan 8.230 nan 0.000 0.431 210 I N 4.777 125.408 120.570 0.101 0.000 2.608 210 I HA 0.513 4.683 4.170 0.000 0.000 0.295 210 I C -0.547 175.586 176.117 0.028 0.000 1.049 210 I CA -0.933 60.391 61.300 0.040 0.000 1.063 210 I CB 1.775 39.777 38.000 0.003 0.000 1.248 210 I HN 0.501 nan 8.210 nan 0.000 0.424 211 R N 6.316 126.826 120.500 0.017 0.000 2.387 211 R HA 0.479 4.819 4.340 0.000 0.000 0.314 211 R C -1.062 175.239 176.300 0.002 0.000 0.958 211 R CA -0.835 55.271 56.100 0.010 0.000 0.846 211 R CB 1.311 31.620 30.300 0.014 0.000 1.147 211 R HN 0.456 nan 8.270 nan 0.000 0.447 212 I N 5.938 126.505 120.570 -0.004 0.000 2.322 212 I HA 0.097 4.267 4.170 0.000 0.000 0.292 212 I C 1.344 177.462 176.117 0.002 0.000 1.060 212 I CA -0.093 61.202 61.300 -0.008 0.000 1.309 212 I CB 0.914 38.903 38.000 -0.018 0.000 1.415 212 I HN 0.367 nan 8.210 nan 0.000 0.492 213 K N 4.159 124.561 120.400 0.004 0.000 2.128 213 K HA 0.107 4.427 4.320 0.000 0.000 0.202 213 K C 0.338 176.941 176.600 0.006 0.000 1.050 213 K CA 0.747 57.039 56.287 0.009 0.000 0.966 213 K CB 0.151 32.657 32.500 0.011 0.000 0.759 213 K HN 0.496 nan 8.250 nan 0.000 0.454 214 N N -1.277 117.424 118.700 0.001 0.000 2.284 214 N HA 0.433 5.173 4.740 0.000 0.000 0.289 214 N C -0.520 174.986 175.510 -0.007 0.000 1.179 214 N CA 0.638 53.687 53.050 -0.001 0.000 0.774 214 N CB 2.173 40.660 38.487 0.000 0.000 1.548 214 N HN 0.259 nan 8.380 nan 0.000 0.473 215 G N 0.111 108.907 108.800 -0.007 0.000 2.642 215 G HA2 -0.152 3.808 3.960 0.000 0.000 0.231 215 G HA3 -0.152 3.808 3.960 0.000 0.000 0.231 215 G C -1.237 173.653 174.900 -0.016 0.000 1.338 215 G CA -0.125 44.968 45.100 -0.012 0.000 0.883 215 G HN 0.704 nan 8.290 nan 0.000 0.570 216 T N -0.041 114.500 114.554 -0.022 0.000 2.952 216 T HA 0.534 4.885 4.350 0.000 0.000 0.305 216 T C -0.934 173.745 174.700 -0.036 0.000 1.064 216 T CA -0.342 61.740 62.100 -0.029 0.000 1.008 216 T CB 1.954 70.805 68.868 -0.028 0.000 1.078 216 T HN 1.256 nan 8.240 nan 0.000 0.459 217 L N 3.609 124.803 121.223 -0.048 0.000 2.280 217 L HA 0.618 4.958 4.340 0.000 0.000 0.287 217 L C -0.277 176.552 176.870 -0.069 0.000 1.023 217 L CA -0.231 54.574 54.840 -0.057 0.000 0.819 217 L CB 0.440 42.459 42.059 -0.066 0.000 1.212 217 L HN 0.532 nan 8.230 nan 0.000 0.420 218 R N 3.475 123.940 120.500 -0.059 0.000 2.604 218 R HA 0.327 4.668 4.340 0.000 0.000 0.287 218 R C 0.790 177.051 176.300 -0.064 0.000 0.970 218 R CA -0.756 55.307 56.100 -0.062 0.000 0.946 218 R CB 1.705 31.978 30.300 -0.046 0.000 1.127 218 R HN 0.612 nan 8.270 nan 0.000 0.473 219 K N 1.526 121.883 120.400 -0.072 0.000 2.059 219 K HA -0.203 4.117 4.320 0.000 0.000 0.212 219 K C 1.786 178.360 176.600 -0.043 0.000 1.050 219 K CA 2.171 58.417 56.287 -0.068 0.000 0.927 219 K CB -0.415 32.047 32.500 -0.064 0.000 0.714 219 K HN 0.833 nan 8.250 nan 0.000 0.447 220 G N 1.114 109.893 108.800 -0.034 0.000 2.418 220 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 220 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 220 G C 0.048 174.937 174.900 -0.019 0.000 1.158 220 G CA 0.589 45.675 45.100 -0.023 0.000 0.771 220 G HN 0.380 nan 8.290 nan 0.000 0.545 221 D N 0.813 121.199 120.400 -0.024 0.000 2.601 221 D HA 0.117 4.757 4.640 0.000 0.000 0.229 221 D C 0.701 176.996 176.300 -0.010 0.000 1.140 221 D CA 0.601 54.589 54.000 -0.019 0.000 0.862 221 D CB 0.601 41.386 40.800 -0.025 0.000 1.192 221 D HN 0.552 nan 8.370 nan 0.000 0.480 222 K N 0.496 120.891 120.400 -0.008 0.000 2.264 222 K HA 0.438 4.758 4.320 0.000 0.000 0.277 222 K C 0.007 176.606 176.600 -0.002 0.000 1.067 222 K CA -0.931 55.356 56.287 -0.000 0.000 0.900 222 K CB 0.993 33.488 32.500 -0.009 0.000 1.124 222 K HN 0.227 nan 8.250 nan 0.000 0.469 223 V N 0.395 120.321 119.914 0.020 0.000 3.441 223 V HA 0.459 4.579 4.120 0.000 0.000 0.300 223 V C -0.219 175.882 176.094 0.012 0.000 1.062 223 V CA -0.640 61.673 62.300 0.023 0.000 1.064 223 V CB 0.800 32.651 31.823 0.048 0.000 1.197 223 V HN 0.979 nan 8.190 nan 0.000 0.451 224 K N 0.317 120.723 120.400 0.011 0.000 2.588 224 K HA 0.564 4.884 4.320 0.000 0.000 0.250 224 K C -1.925 174.678 176.600 0.005 0.000 0.972 224 K CA -0.648 55.631 56.287 -0.014 0.000 0.821 224 K CB 2.294 34.769 32.500 -0.042 0.000 1.249 224 K HN 0.658 nan 8.250 nan 0.000 0.442 225 V N 6.360 126.292 119.914 0.031 0.000 2.432 225 V HA 0.140 4.260 4.120 0.000 0.000 0.271 225 V C 1.420 177.491 176.094 -0.039 0.000 1.046 225 V CA -0.215 62.099 62.300 0.023 0.000 0.945 225 V CB 1.153 33.038 31.823 0.105 0.000 0.992 225 V HN 0.930 nan 8.190 nan 0.000 0.471 226 M N 2.092 121.637 119.600 -0.093 0.000 2.319 226 M HA -0.090 4.391 4.480 0.000 0.000 0.265 226 M C 2.084 178.296 176.300 -0.148 0.000 1.068 226 M CA 1.111 56.340 55.300 -0.118 0.000 1.118 226 M CB -0.079 32.443 32.600 -0.130 0.000 1.395 226 M HN 0.766 nan 8.290 nan 0.000 0.435 227 S N -0.210 115.363 115.700 -0.212 0.000 2.335 227 S HA -0.133 4.337 4.470 0.000 0.000 0.217 227 S C 1.999 176.578 174.600 -0.035 0.000 1.032 227 S CA 1.957 60.060 58.200 -0.161 0.000 0.985 227 S CB -0.413 62.674 63.200 -0.189 0.000 0.896 227 S HN 0.489 nan 8.310 nan 0.000 0.445 228 T N 0.039 114.590 114.554 -0.005 0.000 2.951 228 T HA 0.145 4.495 4.350 0.000 0.000 0.268 228 T C 1.375 176.070 174.700 -0.008 0.000 1.073 228 T CA 1.507 63.621 62.100 0.023 0.000 1.134 228 T CB -0.763 68.146 68.868 0.069 0.000 0.884 228 T HN 0.655 nan 8.240 nan 0.000 0.479 229 G N 1.081 109.863 108.800 -0.030 0.000 2.155 229 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 229 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 229 G C -0.058 174.793 174.900 -0.082 0.000 0.983 229 G CA 0.283 45.353 45.100 -0.050 0.000 0.676 229 G HN 0.608 nan 8.290 nan 0.000 0.528 230 Q N 0.750 120.491 119.800 -0.098 0.000 2.235 230 Q HA 0.501 4.841 4.340 0.000 0.000 0.250 230 Q C 0.479 176.223 176.000 -0.426 0.000 0.909 230 Q CA 0.488 56.140 55.803 -0.252 0.000 0.910 230 Q CB 1.405 29.999 28.738 -0.240 0.000 1.223 230 Q HN 0.541 nan 8.270 nan 0.000 0.432 231 T N -0.256 113.972 114.554 -0.543 0.000 2.824 231 T HA 0.676 5.026 4.350 0.000 0.000 0.280 231 T C -0.758 173.540 174.700 -0.669 0.000 0.995 231 T CA -0.456 61.382 62.100 -0.437 0.000 1.009 231 T CB 0.580 69.321 68.868 -0.211 0.000 0.955 231 T HN 0.392 nan 8.240 nan 0.000 0.452 232 Y N 0.096 120.384 120.300 -0.020 0.000 2.638 232 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 232 Y C 0.412 176.298 175.900 -0.023 0.000 1.084 232 Y CA -1.522 56.567 58.100 -0.019 0.000 1.068 232 Y CB 1.721 40.170 38.460 -0.019 0.000 1.294 232 Y HN 0.573 nan 8.280 nan 0.000 0.480 233 N N 0.758 119.548 118.700 0.150 0.000 2.438 233 N HA 0.391 5.131 4.740 0.000 0.000 0.282 233 N C -0.693 174.847 175.510 0.049 0.000 1.037 233 N CA -0.365 52.726 53.050 0.067 0.000 0.942 233 N CB 1.873 40.384 38.487 0.040 0.000 1.136 233 N HN 0.778 nan 8.380 nan 0.000 0.481 234 A N 2.318 125.149 122.820 0.019 0.000 3.052 234 A HA 0.020 4.340 4.320 0.000 0.000 0.266 234 A C 0.918 178.490 177.584 -0.020 0.000 1.855 234 A CA -0.255 51.776 52.037 -0.010 0.000 1.473 234 A CB -0.400 18.581 19.000 -0.032 0.000 1.038 234 A HN 0.567 nan 8.150 nan 0.000 0.619 235 D N 0.824 121.221 120.400 -0.006 0.000 2.116 235 D HA -0.117 4.523 4.640 0.000 0.000 0.193 235 D C 0.776 177.075 176.300 -0.001 0.000 0.998 235 D CA 1.460 55.458 54.000 -0.002 0.000 0.836 235 D CB 0.156 40.956 40.800 -0.001 0.000 0.951 235 D HN 0.605 nan 8.370 nan 0.000 0.449 236 R N -0.615 119.894 120.500 0.015 0.000 2.725 236 R HA 0.571 4.911 4.340 0.000 0.000 0.277 236 R C -1.141 175.102 176.300 -0.095 0.000 0.987 236 R CA -0.767 55.353 56.100 0.034 0.000 0.901 236 R CB 2.245 32.671 30.300 0.210 0.000 1.207 236 R HN -0.062 nan 8.270 nan 0.000 0.463 237 L N -1.613 119.347 121.223 -0.438 0.000 2.568 237 L HA 0.996 5.336 4.340 0.000 0.000 0.257 237 L C -0.160 175.825 176.870 -1.475 0.000 1.024 237 L CA -0.645 53.589 54.840 -1.010 0.000 0.854 237 L CB 1.640 43.376 42.059 -0.538 0.000 1.460 237 L HN 0.760 nan 8.230 nan 0.000 0.409 238 G N -0.283 107.318 108.800 -1.997 0.000 2.392 238 G HA2 0.557 4.517 3.960 0.000 0.000 0.260 238 G HA3 0.557 4.517 3.960 0.000 0.000 0.260 238 G C -1.669 172.574 174.900 -1.094 0.000 1.226 238 G CA -0.101 44.252 45.100 -1.244 0.000 0.913 238 G HN 1.310 nan 8.290 nan 0.000 0.483 239 I N -2.667 117.672 120.570 -0.385 0.000 3.108 239 I HA 0.877 5.047 4.170 0.000 0.000 0.312 239 I C -1.287 174.852 176.117 0.037 0.000 1.095 239 I CA -1.478 59.755 61.300 -0.111 0.000 1.000 239 I CB 2.316 40.303 38.000 -0.023 0.000 1.229 239 I HN 0.308 nan 8.210 nan 0.000 0.454 240 F N 0.644 120.771 119.950 0.296 0.000 2.436 240 F HA 0.460 4.987 4.527 0.000 0.000 0.340 240 F C 1.025 176.892 175.800 0.112 0.000 1.113 240 F CA -0.430 57.682 58.000 0.187 0.000 1.022 240 F CB 2.125 41.192 39.000 0.111 0.000 1.128 240 F HN 0.489 nan 8.300 nan 0.000 0.466 241 T N 2.002 116.719 114.554 0.271 0.000 3.010 241 T HA 0.093 4.443 4.350 0.000 0.000 0.257 241 T C -0.957 173.828 174.700 0.141 0.000 1.020 241 T CA -0.051 62.153 62.100 0.173 0.000 0.938 241 T CB -0.146 68.802 68.868 0.133 0.000 1.049 241 T HN 0.404 nan 8.240 nan 0.000 0.522 242 P HA 0.101 nan 4.420 nan 0.000 0.231 242 P C 0.239 177.671 177.300 0.219 0.000 1.168 242 P CA 0.346 63.543 63.100 0.161 0.000 0.779 242 P CB 0.085 31.822 31.700 0.061 0.000 0.844 243 K N 1.606 122.098 120.400 0.154 0.000 2.511 243 K HA -0.061 4.259 4.320 0.000 0.000 0.280 243 K C 0.653 177.368 176.600 0.191 0.000 1.008 243 K CA 0.329 56.701 56.287 0.141 0.000 1.050 243 K CB 0.165 32.717 32.500 0.088 0.000 0.889 243 K HN 0.206 nan 8.250 nan 0.000 0.484 244 Q N 3.005 122.908 119.800 0.172 0.000 2.244 244 Q HA 0.058 4.398 4.340 0.000 0.000 0.276 244 Q C -1.137 174.922 176.000 0.098 0.000 1.122 244 Q CA -0.075 55.748 55.803 0.033 0.000 0.920 244 Q CB 0.518 29.168 28.738 -0.147 0.000 1.186 244 Q HN 0.236 nan 8.270 nan 0.000 0.393 245 V N 5.063 125.107 119.914 0.217 0.000 2.444 245 V HA 0.178 4.298 4.120 0.000 0.000 0.294 245 V C -0.695 175.565 176.094 0.275 0.000 1.022 245 V CA -0.866 61.553 62.300 0.200 0.000 0.850 245 V CB 1.968 33.859 31.823 0.114 0.000 0.992 245 V HN 0.837 nan 8.190 nan 0.000 0.426 246 D N 4.141 124.689 120.400 0.247 0.000 2.382 246 D HA 0.424 5.064 4.640 0.000 0.000 0.245 246 D C 0.235 176.512 176.300 -0.038 0.000 1.120 246 D CA 0.176 54.257 54.000 0.136 0.000 0.890 246 D CB 0.648 41.537 40.800 0.149 0.000 1.201 246 D HN 0.293 nan 8.370 nan 0.000 0.433 247 R N 0.146 120.541 120.500 -0.175 0.000 2.905 247 R HA 0.363 4.703 4.340 0.000 0.000 0.260 247 R C 0.819 177.032 176.300 -0.144 0.000 1.086 247 R CA -0.563 55.444 56.100 -0.154 0.000 0.978 247 R CB 0.927 31.107 30.300 -0.200 0.000 1.215 247 R HN 0.496 nan 8.270 nan 0.000 0.480 248 T N -1.365 113.125 114.554 -0.107 0.000 3.044 248 T HA 0.037 4.387 4.350 0.000 0.000 0.255 248 T C 0.269 174.909 174.700 -0.101 0.000 1.073 248 T CA 0.853 62.901 62.100 -0.087 0.000 1.125 248 T CB 0.318 69.152 68.868 -0.057 0.000 0.908 248 T HN 0.607 nan 8.240 nan 0.000 0.480 249 E N -0.189 119.940 120.200 -0.117 0.000 2.437 249 E HA 0.421 4.771 4.350 0.000 0.000 0.280 249 E C -1.906 174.612 176.600 -0.137 0.000 1.044 249 E CA -1.041 55.291 56.400 -0.115 0.000 0.826 249 E CB 0.769 30.422 29.700 -0.078 0.000 1.358 249 E HN 0.213 nan 8.360 nan 0.000 0.459 250 L N 2.406 123.554 121.223 -0.126 0.000 2.377 250 L HA 0.408 4.748 4.340 0.000 0.000 0.270 250 L C 0.067 176.894 176.870 -0.073 0.000 0.991 250 L CA -0.769 54.002 54.840 -0.115 0.000 0.851 250 L CB 1.450 43.423 42.059 -0.143 0.000 1.218 250 L HN 0.561 nan 8.230 nan 0.000 0.420 251 K N 1.090 121.457 120.400 -0.055 0.000 2.179 251 K HA 0.340 4.661 4.320 0.000 0.000 0.238 251 K C -0.152 176.435 176.600 -0.023 0.000 1.033 251 K CA -0.726 55.540 56.287 -0.035 0.000 0.926 251 K CB 1.118 33.601 32.500 -0.028 0.000 1.151 251 K HN 0.362 nan 8.250 nan 0.000 0.492 252 C N 0.872 120.164 119.300 -0.013 0.000 2.633 252 C HA 0.335 4.795 4.460 0.000 0.000 0.415 252 C C 1.446 176.440 174.990 0.006 0.000 1.393 252 C CA 1.864 60.880 59.018 -0.004 0.000 1.700 252 C CB -1.644 26.095 27.740 -0.001 0.000 2.541 252 C HN 1.029 nan 8.230 nan 0.000 0.603 253 G N 4.416 113.223 108.800 0.011 0.000 2.175 253 G HA2 -0.160 3.800 3.960 0.000 0.000 0.244 253 G HA3 -0.160 3.800 3.960 0.000 0.000 0.244 253 G C -0.005 174.911 174.900 0.027 0.000 0.982 253 G CA 0.296 45.411 45.100 0.025 0.000 0.641 253 G HN 0.785 nan 8.290 nan 0.000 0.527 254 E N -0.566 119.641 120.200 0.011 0.000 2.314 254 E HA 0.588 4.938 4.350 0.000 0.000 0.262 254 E C -0.364 176.238 176.600 0.004 0.000 1.093 254 E CA -0.484 55.920 56.400 0.007 0.000 0.908 254 E CB 2.058 31.748 29.700 -0.016 0.000 1.091 254 E HN 0.137 nan 8.360 nan 0.000 0.425 255 V N 0.754 120.673 119.914 0.009 0.000 2.638 255 V HA 0.690 4.810 4.120 0.000 0.000 0.306 255 V C 0.249 176.353 176.094 0.018 0.000 1.052 255 V CA -0.390 61.920 62.300 0.018 0.000 0.885 255 V CB 1.568 33.407 31.823 0.027 0.000 0.999 255 V HN 0.867 nan 8.190 nan 0.000 0.424 256 G N 3.124 111.933 108.800 0.015 0.000 2.650 256 G HA2 0.608 4.568 3.960 0.000 0.000 0.310 256 G HA3 0.608 4.568 3.960 0.000 0.000 0.310 256 G C -1.681 173.266 174.900 0.078 0.000 1.270 256 G CA -0.584 44.500 45.100 -0.027 0.000 0.810 256 G HN 0.765 nan 8.290 nan 0.000 0.493 257 W N -0.782 120.478 121.300 -0.067 0.000 2.647 257 W HA 0.837 5.497 4.660 0.000 0.000 0.353 257 W C -1.921 174.539 176.519 -0.098 0.000 1.080 257 W CA -1.395 55.931 57.345 -0.031 0.000 1.208 257 W CB 1.471 30.909 29.460 -0.037 0.000 1.396 257 W HN 0.566 nan 8.180 nan 0.000 0.573 258 L N 2.448 123.780 121.223 0.180 0.000 2.409 258 L HA 0.549 4.890 4.340 0.000 0.000 0.272 258 L C -1.415 175.522 176.870 0.112 0.000 0.980 258 L CA -0.720 54.147 54.840 0.045 0.000 0.826 258 L CB 2.064 44.093 42.059 -0.051 0.000 1.268 258 L HN 0.295 nan 8.230 nan 0.000 0.407 259 V N 4.694 124.699 119.914 0.152 0.000 2.257 259 V HA 0.376 4.496 4.120 0.000 0.000 0.269 259 V C -0.382 175.704 176.094 -0.013 0.000 1.040 259 V CA -0.447 61.889 62.300 0.059 0.000 0.813 259 V CB 0.554 32.453 31.823 0.126 0.000 1.065 259 V HN 0.924 nan 8.190 nan 0.000 0.457 260 C N 2.158 121.411 119.300 -0.078 0.000 2.507 260 C HA 0.871 5.331 4.460 0.000 0.000 0.319 260 C C 0.960 175.836 174.990 -0.189 0.000 1.208 260 C CA -0.991 57.975 59.018 -0.087 0.000 1.619 260 C CB 1.082 28.799 27.740 -0.038 0.000 2.230 260 C HN 0.867 nan 8.230 nan 0.000 0.492 261 A N 3.164 125.903 122.820 -0.136 0.000 3.004 261 A HA 0.376 4.696 4.320 0.000 0.000 0.252 261 A C 0.449 177.882 177.584 -0.252 0.000 1.802 261 A CA -0.090 51.862 52.037 -0.141 0.000 1.424 261 A CB -1.042 17.929 19.000 -0.048 0.000 1.005 261 A HN 0.830 nan 8.150 nan 0.000 0.631 262 I N 1.128 121.395 120.570 -0.506 0.000 2.683 262 I HA -0.052 4.118 4.170 0.000 0.000 0.286 262 I C 1.292 177.300 176.117 -0.182 0.000 1.175 262 I CA -0.311 60.622 61.300 -0.612 0.000 1.429 262 I CB 0.657 38.286 38.000 -0.619 0.000 1.371 262 I HN 0.509 nan 8.210 nan 0.000 0.569 263 K N 4.410 124.777 120.400 -0.055 0.000 2.009 263 K HA -0.139 4.181 4.320 0.000 0.000 0.210 263 K C 0.094 176.727 176.600 0.056 0.000 1.049 263 K CA 1.414 57.721 56.287 0.034 0.000 0.929 263 K CB -0.369 32.167 32.500 0.061 0.000 0.714 263 K HN 0.822 nan 8.250 nan 0.000 0.440 264 D N -1.621 118.808 120.400 0.049 0.000 2.610 264 D HA 0.152 4.792 4.640 0.000 0.000 0.271 264 D C 0.902 177.231 176.300 0.048 0.000 1.174 264 D CA -0.758 53.281 54.000 0.064 0.000 0.949 264 D CB 0.383 41.239 40.800 0.093 0.000 1.430 264 D HN 0.013 nan 8.370 nan 0.000 0.467 265 I N -2.521 118.051 120.570 0.004 0.000 2.830 265 I HA -0.104 4.066 4.170 0.000 0.000 0.263 265 I C 1.182 177.247 176.117 -0.087 0.000 1.230 265 I CA 0.672 61.934 61.300 -0.063 0.000 1.480 265 I CB -0.579 37.372 38.000 -0.082 0.000 1.095 265 I HN 0.291 nan 8.210 nan 0.000 0.455 266 H N 1.750 120.850 119.070 0.049 0.000 2.491 266 H HA 0.040 4.597 4.556 0.000 0.000 0.290 266 H C 2.357 177.731 175.328 0.077 0.000 1.050 266 H CA 1.347 57.434 56.048 0.065 0.000 1.309 266 H CB -0.096 29.695 29.762 0.049 0.000 1.392 266 H HN 0.557 nan 8.280 nan 0.000 0.554 267 G N 0.184 109.079 108.800 0.158 0.000 2.572 267 G HA2 0.094 4.054 3.960 0.000 0.000 0.216 267 G HA3 0.094 4.054 3.960 0.000 0.000 0.216 267 G C 0.799 175.753 174.900 0.091 0.000 1.133 267 G CA 0.526 45.704 45.100 0.129 0.000 0.791 267 G HN 0.390 nan 8.290 nan 0.000 0.538 268 A N 0.982 123.832 122.820 0.051 0.000 3.105 268 A HA 0.682 5.002 4.320 0.000 0.000 0.336 268 A C -2.745 174.890 177.584 0.084 0.000 1.042 268 A CA -1.220 50.840 52.037 0.037 0.000 0.851 268 A CB 1.006 19.984 19.000 -0.037 0.000 1.068 268 A HN 0.094 nan 8.150 nan 0.000 0.477 269 P HA 0.126 nan 4.420 nan 0.000 0.275 269 P C 0.440 177.920 177.300 0.301 0.000 1.227 269 P CA -0.022 63.232 63.100 0.255 0.000 0.781 269 P CB 1.140 33.099 31.700 0.431 0.000 0.906 270 V N 3.402 123.470 119.914 0.257 0.000 2.540 270 V HA 0.317 4.437 4.120 0.000 0.000 0.297 270 V C 1.303 177.622 176.094 0.375 0.000 1.024 270 V CA 1.873 64.320 62.300 0.246 0.000 1.105 270 V CB -0.722 31.214 31.823 0.189 0.000 0.938 270 V HN 0.990 nan 8.190 nan 0.000 0.482 271 G N 3.940 112.907 108.800 0.278 0.000 2.218 271 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 271 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 271 G C 0.205 175.398 174.900 0.488 0.000 0.994 271 G CA 0.218 45.529 45.100 0.352 0.000 0.637 271 G HN 0.884 nan 8.290 nan 0.000 0.505 272 D N 1.046 121.672 120.400 0.377 0.000 2.384 272 D HA 0.552 5.192 4.640 0.000 0.000 0.244 272 D C 0.845 177.120 176.300 -0.042 0.000 1.251 272 D CA 1.168 55.127 54.000 -0.069 0.000 0.961 272 D CB 1.106 41.816 40.800 -0.150 0.000 1.116 272 D HN 0.480 nan 8.370 nan 0.000 0.484 273 T N -0.526 113.954 114.554 -0.123 0.000 2.841 273 T HA 0.555 4.906 4.350 0.000 0.000 0.283 273 T C -0.346 174.321 174.700 -0.056 0.000 1.000 273 T CA -0.909 61.155 62.100 -0.061 0.000 0.977 273 T CB 0.517 69.354 68.868 -0.052 0.000 0.979 273 T HN 0.212 nan 8.240 nan 0.000 0.446 274 L N 3.205 124.411 121.223 -0.028 0.000 2.307 274 L HA 0.631 4.971 4.340 0.000 0.000 0.282 274 L C 0.689 177.547 176.870 -0.020 0.000 1.051 274 L CA -0.674 54.155 54.840 -0.018 0.000 0.804 274 L CB 1.761 43.816 42.059 -0.007 0.000 1.197 274 L HN 0.858 nan 8.230 nan 0.000 0.431 275 T N 2.706 117.248 114.554 -0.020 0.000 2.864 275 T HA 0.599 4.949 4.350 0.000 0.000 0.289 275 T C -0.427 174.263 174.700 -0.018 0.000 1.082 275 T CA -0.557 61.531 62.100 -0.020 0.000 1.009 275 T CB 1.231 70.085 68.868 -0.024 0.000 1.234 275 T HN 0.305 nan 8.240 nan 0.000 0.526 276 L N 1.831 123.043 121.223 -0.019 0.000 2.439 276 L HA 0.521 4.861 4.340 0.000 0.000 0.261 276 L C 1.715 178.571 176.870 -0.023 0.000 1.153 276 L CA -0.538 54.291 54.840 -0.019 0.000 0.808 276 L CB 0.845 42.892 42.059 -0.019 0.000 1.126 276 L HN 0.908 nan 8.230 nan 0.000 0.460 277 A N 2.422 125.226 122.820 -0.026 0.000 1.872 277 A HA -0.100 4.221 4.320 0.000 0.000 0.214 277 A C 2.192 179.759 177.584 -0.027 0.000 1.187 277 A CA 1.133 53.151 52.037 -0.032 0.000 0.614 277 A CB -0.376 18.601 19.000 -0.038 0.000 0.826 277 A HN 0.892 nan 8.150 nan 0.000 0.442 278 R N -0.493 119.993 120.500 -0.023 0.000 2.115 278 R HA -0.076 4.264 4.340 0.000 0.000 0.230 278 R C 0.075 176.364 176.300 -0.018 0.000 1.111 278 R CA 1.676 57.764 56.100 -0.020 0.000 0.976 278 R CB -0.463 29.826 30.300 -0.018 0.000 0.870 278 R HN 0.444 nan 8.270 nan 0.000 0.445 279 N N 1.682 120.371 118.700 -0.018 0.000 2.727 279 N HA 0.274 5.014 4.740 0.000 0.000 0.252 279 N C -2.833 172.667 175.510 -0.017 0.000 1.283 279 N CA -2.342 50.699 53.050 -0.016 0.000 0.782 279 N CB 1.537 40.015 38.487 -0.014 0.000 1.199 279 N HN 0.017 nan 8.380 nan 0.000 0.520 280 P HA 0.263 nan 4.420 nan 0.000 0.284 280 P C -0.504 176.785 177.300 -0.017 0.000 1.253 280 P CA -0.459 62.629 63.100 -0.020 0.000 0.800 280 P CB 1.117 32.803 31.700 -0.023 0.000 0.961 281 A N 2.432 125.241 122.820 -0.018 0.000 2.511 281 A HA 0.013 4.333 4.320 0.000 0.000 0.242 281 A C 1.452 179.028 177.584 -0.014 0.000 1.069 281 A CA -0.112 51.916 52.037 -0.015 0.000 0.763 281 A CB -0.405 18.586 19.000 -0.015 0.000 1.001 281 A HN 0.710 nan 8.150 nan 0.000 0.498 282 E N 1.122 121.316 120.200 -0.010 0.000 2.152 282 E HA -0.063 4.287 4.350 0.000 0.000 0.192 282 E C 0.411 177.007 176.600 -0.007 0.000 0.983 282 E CA 0.953 57.349 56.400 -0.008 0.000 0.818 282 E CB 0.076 29.774 29.700 -0.004 0.000 0.758 282 E HN 0.577 nan 8.360 nan 0.000 0.467 283 K N -0.293 120.104 120.400 -0.006 0.000 2.482 283 K HA 0.456 4.776 4.320 0.000 0.000 0.251 283 K C -1.394 175.202 176.600 -0.006 0.000 0.936 283 K CA -0.572 55.714 56.287 -0.002 0.000 0.791 283 K CB 1.851 34.355 32.500 0.007 0.000 1.213 283 K HN 0.043 nan 8.250 nan 0.000 0.428 284 A N 3.654 126.467 122.820 -0.012 0.000 2.386 284 A HA 0.305 4.625 4.320 0.000 0.000 0.248 284 A C -0.069 177.519 177.584 0.006 0.000 1.082 284 A CA -0.372 51.652 52.037 -0.022 0.000 0.789 284 A CB 0.089 19.054 19.000 -0.059 0.000 1.025 284 A HN 0.761 nan 8.150 nan 0.000 0.490 285 L N 2.108 123.337 121.223 0.010 0.000 2.483 285 L HA 0.197 4.537 4.340 0.000 0.000 0.276 285 L C -1.555 175.358 176.870 0.071 0.000 1.213 285 L CA -1.176 53.685 54.840 0.036 0.000 0.843 285 L CB -0.065 42.014 42.059 0.034 0.000 1.107 285 L HN 0.562 nan 8.230 nan 0.000 0.487 286 P HA 0.190 nan 4.420 nan 0.000 0.276 286 P C 0.417 177.799 177.300 0.137 0.000 1.261 286 P CA -0.135 63.024 63.100 0.098 0.000 0.800 286 P CB 0.714 32.458 31.700 0.072 0.000 1.066 287 G N -0.825 108.069 108.800 0.156 0.000 2.176 287 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 287 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 287 G C -0.323 174.749 174.900 0.287 0.000 1.024 287 G CA -0.156 45.050 45.100 0.178 0.000 0.755 287 G HN 0.560 nan 8.290 nan 0.000 0.507 288 F N 1.805 121.849 119.950 0.157 0.000 2.404 288 F HA 0.670 5.197 4.527 0.000 0.000 0.345 288 F C 0.424 176.305 175.800 0.134 0.000 1.110 288 F CA -0.230 57.893 58.000 0.206 0.000 1.130 288 F CB 0.774 39.852 39.000 0.130 0.000 1.129 288 F HN 0.367 nan 8.300 nan 0.000 0.500 289 K N 4.565 124.456 120.400 -0.848 0.000 2.568 289 K HA 0.345 4.665 4.320 0.000 0.000 0.273 289 K C -1.856 174.108 176.600 -1.061 0.000 0.951 289 K CA -1.241 54.514 56.287 -0.887 0.000 0.854 289 K CB 1.571 33.792 32.500 -0.465 0.000 1.424 289 K HN 0.325 nan 8.250 nan 0.000 0.427 290 K N 2.378 122.371 120.400 -0.678 0.000 2.263 290 K HA 0.207 4.527 4.320 0.000 0.000 0.282 290 K C -0.730 175.631 176.600 -0.399 0.000 1.089 290 K CA -0.536 55.477 56.287 -0.456 0.000 0.907 290 K CB 0.993 33.360 32.500 -0.221 0.000 1.148 290 K HN 0.542 nan 8.250 nan 0.000 0.470 291 V N 5.555 125.199 119.914 -0.450 0.000 2.421 291 V HA 0.057 4.178 4.120 0.000 0.000 0.271 291 V C 0.952 176.917 176.094 -0.215 0.000 1.031 291 V CA -0.170 61.922 62.300 -0.347 0.000 1.032 291 V CB -0.154 31.471 31.823 -0.331 0.000 1.009 291 V HN 0.463 nan 8.190 nan 0.000 0.477 292 K N 6.238 126.517 120.400 -0.202 0.000 2.258 292 K HA 0.269 4.589 4.320 0.000 0.000 0.264 292 K C -2.178 174.341 176.600 -0.135 0.000 1.007 292 K CA -1.351 54.839 56.287 -0.161 0.000 0.941 292 K CB 0.345 32.743 32.500 -0.170 0.000 0.966 292 K HN 0.441 nan 8.250 nan 0.000 0.480 293 P HA -0.096 nan 4.420 nan 0.000 0.265 293 P C -0.243 177.001 177.300 -0.093 0.000 1.193 293 P CA 0.389 63.386 63.100 -0.172 0.000 0.765 293 P CB 0.677 32.113 31.700 -0.440 0.000 0.823 294 Q N 2.194 121.965 119.800 -0.049 0.000 2.339 294 Q HA 0.109 4.449 4.340 0.000 0.000 0.205 294 Q C -0.381 175.685 176.000 0.111 0.000 0.925 294 Q CA 0.634 56.455 55.803 0.030 0.000 0.898 294 Q CB 0.447 29.201 28.738 0.027 0.000 1.013 294 Q HN 0.235 nan 8.270 nan 0.000 0.504 295 V N 1.290 121.246 119.914 0.069 0.000 2.656 295 V HA 0.410 4.531 4.120 0.000 0.000 0.307 295 V C -1.460 174.678 176.094 0.073 0.000 1.051 295 V CA -0.809 61.597 62.300 0.176 0.000 0.893 295 V CB 1.612 33.563 31.823 0.213 0.000 0.999 295 V HN 0.170 nan 8.190 nan 0.000 0.426 296 Y N 2.102 122.563 120.300 0.269 0.000 2.468 296 Y HA 0.851 5.401 4.550 0.000 0.000 0.342 296 Y C 0.305 176.399 175.900 0.324 0.000 1.021 296 Y CA -0.567 57.705 58.100 0.287 0.000 1.079 296 Y CB 2.340 40.934 38.460 0.222 0.000 1.226 296 Y HN 0.780 nan 8.280 nan 0.000 0.460 297 A N 0.805 123.925 122.820 0.500 0.000 2.594 297 A HA 0.730 5.050 4.320 0.000 0.000 0.295 297 A C -0.867 176.963 177.584 0.409 0.000 1.071 297 A CA -0.466 51.832 52.037 0.434 0.000 0.685 297 A CB 1.075 20.336 19.000 0.434 0.000 1.285 297 A HN 0.914 nan 8.150 nan 0.000 0.405 298 G N 0.567 109.603 108.800 0.392 0.000 2.329 298 G HA2 0.559 4.520 3.960 0.000 0.000 0.309 298 G HA3 0.559 4.520 3.960 0.000 0.000 0.309 298 G C -0.811 174.366 174.900 0.461 0.000 1.110 298 G CA -0.246 45.124 45.100 0.450 0.000 0.923 298 G HN 0.599 nan 8.290 nan 0.000 0.430 299 L N 2.043 123.434 121.223 0.280 0.000 2.307 299 L HA 0.650 4.990 4.340 0.000 0.000 0.284 299 L C -0.873 176.070 176.870 0.122 0.000 1.023 299 L CA -0.634 54.389 54.840 0.306 0.000 0.810 299 L CB 1.600 43.901 42.059 0.404 0.000 1.231 299 L HN 0.393 nan 8.230 nan 0.000 0.423 300 F N 2.869 122.948 119.950 0.216 0.000 2.581 300 F HA 0.480 5.007 4.527 0.000 0.000 0.311 300 F C -2.361 173.470 175.800 0.052 0.000 1.113 300 F CA -2.199 55.936 58.000 0.226 0.000 0.935 300 F CB 1.877 40.974 39.000 0.161 0.000 1.232 300 F HN 0.232 nan 8.300 nan 0.000 0.445 301 P HA 0.168 nan 4.420 nan 0.000 0.281 301 P C 0.729 178.115 177.300 0.143 0.000 1.252 301 P CA -0.166 62.997 63.100 0.104 0.000 0.778 301 P CB 1.207 33.021 31.700 0.190 0.000 0.895 302 V N 1.334 121.293 119.914 0.075 0.000 2.380 302 V HA -0.179 3.941 4.120 0.000 0.000 0.251 302 V C 1.314 177.454 176.094 0.076 0.000 1.063 302 V CA 2.078 64.418 62.300 0.067 0.000 1.055 302 V CB -0.565 31.280 31.823 0.037 0.000 0.657 302 V HN 0.656 nan 8.190 nan 0.000 0.455 303 S N -0.865 114.886 115.700 0.086 0.000 2.501 303 S HA 0.315 4.785 4.470 0.000 0.000 0.301 303 S C 1.188 175.873 174.600 0.142 0.000 1.096 303 S CA -0.037 58.220 58.200 0.095 0.000 1.063 303 S CB 1.857 65.102 63.200 0.075 0.000 1.042 303 S HN 0.480 nan 8.310 nan 0.000 0.494 304 S N 2.691 118.476 115.700 0.142 0.000 2.474 304 S HA -0.050 4.420 4.470 0.000 0.000 0.235 304 S C 0.711 175.426 174.600 0.191 0.000 0.997 304 S CA 0.807 59.117 58.200 0.183 0.000 0.949 304 S CB -0.327 62.961 63.200 0.146 0.000 0.766 304 S HN 0.754 nan 8.310 nan 0.000 0.517 305 D N 1.755 122.244 120.400 0.147 0.000 2.347 305 D HA 0.049 4.690 4.640 0.000 0.000 0.215 305 D C 0.743 177.136 176.300 0.155 0.000 0.976 305 D CA 0.519 54.600 54.000 0.135 0.000 0.884 305 D CB -0.233 40.622 40.800 0.093 0.000 0.915 305 D HN 0.408 nan 8.370 nan 0.000 0.526 306 D N -0.628 119.877 120.400 0.175 0.000 2.340 306 D HA -0.079 4.561 4.640 0.000 0.000 0.220 306 D C 1.557 178.003 176.300 0.245 0.000 1.039 306 D CA -0.035 54.065 54.000 0.167 0.000 0.866 306 D CB 0.023 40.892 40.800 0.115 0.000 0.913 306 D HN 0.268 nan 8.370 nan 0.000 0.523 307 Y N 2.589 122.999 120.300 0.184 0.000 2.128 307 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 307 Y C 2.044 178.058 175.900 0.191 0.000 1.154 307 Y CA 1.693 59.934 58.100 0.235 0.000 1.149 307 Y CB 0.249 38.808 38.460 0.164 0.000 0.976 307 Y HN -0.089 nan 8.280 nan 0.000 0.505 308 E N 0.355 120.647 120.200 0.154 0.000 2.031 308 E HA -0.235 4.115 4.350 0.000 0.000 0.193 308 E C 2.478 179.055 176.600 -0.039 0.000 0.994 308 E CA 1.247 57.669 56.400 0.037 0.000 0.800 308 E CB -1.074 28.678 29.700 0.086 0.000 0.752 308 E HN 0.555 nan 8.360 nan 0.000 0.447 309 A N 1.510 124.346 122.820 0.027 0.000 1.902 309 A HA -0.177 4.143 4.320 0.000 0.000 0.217 309 A C 2.054 179.627 177.584 -0.018 0.000 1.181 309 A CA 1.373 53.420 52.037 0.016 0.000 0.623 309 A CB -0.766 18.275 19.000 0.068 0.000 0.818 309 A HN 0.243 nan 8.150 nan 0.000 0.443 310 F N 0.813 120.654 119.950 -0.181 0.000 2.102 310 F HA -0.127 4.400 4.527 0.000 0.000 0.298 310 F C 2.292 177.821 175.800 -0.452 0.000 1.105 310 F CA 1.706 59.553 58.000 -0.255 0.000 1.239 310 F CB -0.716 38.212 39.000 -0.120 0.000 0.991 310 F HN 0.270 nan 8.300 nan 0.000 0.474 311 R N 0.237 120.412 120.500 -0.542 0.000 2.091 311 R HA -0.169 4.171 4.340 0.000 0.000 0.238 311 R C 1.944 177.880 176.300 -0.607 0.000 1.136 311 R CA 2.025 57.668 56.100 -0.763 0.000 0.959 311 R CB -0.504 29.524 30.300 -0.453 0.000 0.856 311 R HN 0.238 nan 8.270 nan 0.000 0.437 312 D N 0.278 120.454 120.400 -0.372 0.000 2.097 312 D HA -0.119 4.521 4.640 0.000 0.000 0.197 312 D C 1.796 177.860 176.300 -0.394 0.000 0.984 312 D CA 1.528 55.354 54.000 -0.290 0.000 0.826 312 D CB -0.362 40.344 40.800 -0.157 0.000 0.973 312 D HN 0.375 nan 8.370 nan 0.000 0.460 313 A N 0.977 123.493 122.820 -0.507 0.000 1.917 313 A HA -0.168 4.152 4.320 0.000 0.000 0.219 313 A C 2.422 179.606 177.584 -0.666 0.000 1.182 313 A CA 1.087 52.616 52.037 -0.846 0.000 0.633 313 A CB -0.868 17.510 19.000 -1.037 0.000 0.819 313 A HN 0.225 nan 8.150 nan 0.000 0.448 314 L N -0.962 119.827 121.223 -0.724 0.000 2.141 314 L HA -0.113 4.227 4.340 0.000 0.000 0.209 314 L C 2.788 179.295 176.870 -0.605 0.000 1.094 314 L CA 0.951 55.261 54.840 -0.884 0.000 0.763 314 L CB -0.697 40.299 42.059 -1.772 0.000 0.908 314 L HN 0.510 nan 8.230 nan 0.000 0.437 315 G N -0.098 108.419 108.800 -0.471 0.000 2.402 315 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 315 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 315 G C 1.687 176.504 174.900 -0.137 0.000 1.162 315 G CA 0.345 45.334 45.100 -0.186 0.000 0.777 315 G HN 0.266 nan 8.290 nan 0.000 0.539 316 K N -0.501 119.798 120.400 -0.168 0.000 2.057 316 K HA 0.004 4.324 4.320 0.000 0.000 0.207 316 K C 2.375 178.968 176.600 -0.012 0.000 1.049 316 K CA 0.675 56.922 56.287 -0.067 0.000 0.931 316 K CB -0.220 32.275 32.500 -0.008 0.000 0.714 316 K HN 0.132 nan 8.250 nan 0.000 0.440 317 L N 0.868 122.061 121.223 -0.049 0.000 2.056 317 L HA -0.079 4.261 4.340 0.000 0.000 0.207 317 L C 2.323 179.220 176.870 0.045 0.000 1.078 317 L CA 1.464 56.319 54.840 0.025 0.000 0.749 317 L CB -1.037 41.021 42.059 -0.002 0.000 0.901 317 L HN 0.045 nan 8.230 nan 0.000 0.433 318 S N -0.721 114.996 115.700 0.028 0.000 2.420 318 S HA -0.147 4.323 4.470 0.000 0.000 0.237 318 S C 1.975 176.604 174.600 0.048 0.000 1.023 318 S CA 0.961 59.215 58.200 0.090 0.000 0.991 318 S CB -0.222 63.073 63.200 0.158 0.000 0.792 318 S HN 0.356 nan 8.310 nan 0.000 0.488 319 L N 0.345 121.558 121.223 -0.016 0.000 2.201 319 L HA -0.017 4.323 4.340 0.000 0.000 0.212 319 L C 1.346 178.233 176.870 0.028 0.000 1.105 319 L CA 1.035 55.822 54.840 -0.089 0.000 0.775 319 L CB -0.302 41.611 42.059 -0.243 0.000 0.913 319 L HN 0.256 nan 8.230 nan 0.000 0.440 320 N N -1.816 116.933 118.700 0.082 0.000 2.177 320 N HA 0.033 4.774 4.740 0.000 0.000 0.218 320 N C -0.507 175.068 175.510 0.107 0.000 1.182 320 N CA 0.007 53.135 53.050 0.130 0.000 0.882 320 N CB 0.743 39.325 38.487 0.159 0.000 1.052 320 N HN -0.009 nan 8.380 nan 0.000 0.519 321 D N 0.144 120.599 120.400 0.091 0.000 2.389 321 D HA 0.304 4.945 4.640 0.000 0.000 0.256 321 D C 0.424 176.771 176.300 0.078 0.000 1.239 321 D CA -0.312 53.764 54.000 0.127 0.000 0.925 321 D CB 1.133 42.058 40.800 0.208 0.000 1.145 321 D HN 0.115 nan 8.370 nan 0.000 0.542 322 A N 2.039 124.849 122.820 -0.016 0.000 2.019 322 A HA -0.110 4.210 4.320 0.000 0.000 0.219 322 A C 1.629 179.272 177.584 0.100 0.000 1.164 322 A CA 1.549 53.483 52.037 -0.171 0.000 0.644 322 A CB 0.029 18.898 19.000 -0.218 0.000 0.805 322 A HN 0.463 nan 8.150 nan 0.000 0.449 323 S N -1.259 114.515 115.700 0.123 0.000 2.554 323 S HA 0.378 4.848 4.470 0.000 0.000 0.226 323 S C 0.261 174.988 174.600 0.211 0.000 0.980 323 S CA -0.447 57.831 58.200 0.130 0.000 0.939 323 S CB -0.316 62.902 63.200 0.031 0.000 0.832 323 S HN 0.389 nan 8.310 nan 0.000 0.486 324 L N 2.747 124.129 121.223 0.266 0.000 2.369 324 L HA 0.466 4.806 4.340 0.000 0.000 0.279 324 L C -0.886 176.085 176.870 0.169 0.000 1.108 324 L CA -0.624 54.355 54.840 0.231 0.000 0.852 324 L CB 0.542 42.725 42.059 0.207 0.000 1.169 324 L HN 0.414 nan 8.230 nan 0.000 0.452 325 F N 7.163 127.061 119.950 -0.087 0.000 2.458 325 F HA 0.548 5.075 4.527 0.000 0.000 0.336 325 F C -0.894 174.852 175.800 -0.091 0.000 1.114 325 F CA -0.614 57.319 58.000 -0.112 0.000 0.987 325 F CB 0.976 39.918 39.000 -0.097 0.000 1.130 325 F HN 0.401 nan 8.300 nan 0.000 0.458 326 Y N 2.975 122.686 120.300 -0.983 0.000 2.615 326 Y HA 0.746 5.296 4.550 0.000 0.000 0.341 326 Y C -1.578 173.813 175.900 -0.849 0.000 1.089 326 Y CA -1.221 56.364 58.100 -0.858 0.000 1.049 326 Y CB 1.525 39.641 38.460 -0.574 0.000 1.296 326 Y HN 0.760 nan 8.280 nan 0.000 0.470 327 E N 2.189 122.264 120.200 -0.208 0.000 2.400 327 E HA 0.351 4.701 4.350 0.000 0.000 0.285 327 E C -3.384 173.349 176.600 0.221 0.000 1.005 327 E CA -2.174 54.196 56.400 -0.050 0.000 0.816 327 E CB 2.854 32.450 29.700 -0.174 0.000 1.220 327 E HN 0.429 nan 8.360 nan 0.000 0.426 328 P HA 0.080 nan 4.420 nan 0.000 0.269 328 P C -0.931 176.352 177.300 -0.028 0.000 1.209 328 P CA 0.317 63.377 63.100 -0.067 0.000 0.776 328 P CB 0.729 32.405 31.700 -0.040 0.000 0.876 329 E N 0.875 121.022 120.200 -0.089 0.000 2.347 329 E HA 0.400 4.750 4.350 0.000 0.000 0.285 329 E C -1.600 175.080 176.600 0.133 0.000 0.925 329 E CA -0.616 55.816 56.400 0.054 0.000 0.779 329 E CB 1.286 31.053 29.700 0.112 0.000 1.233 329 E HN 0.417 nan 8.360 nan 0.000 0.414 330 S N 1.970 117.767 115.700 0.162 0.000 2.521 330 S HA 0.784 5.254 4.470 0.000 0.000 0.295 330 S C -0.764 173.856 174.600 0.034 0.000 1.098 330 S CA -0.779 57.477 58.200 0.093 0.000 0.999 330 S CB 1.731 64.863 63.200 -0.114 0.000 1.034 330 S HN 0.353 nan 8.310 nan 0.000 0.483 331 S N 1.472 117.151 115.700 -0.034 0.000 2.536 331 S HA 0.471 4.941 4.470 0.000 0.000 0.298 331 S C 1.257 175.738 174.600 -0.198 0.000 1.083 331 S CA -0.510 57.615 58.200 -0.125 0.000 0.995 331 S CB 1.628 64.708 63.200 -0.199 0.000 1.058 331 S HN 0.930 nan 8.310 nan 0.000 0.488 332 S N 2.212 117.815 115.700 -0.162 0.000 2.365 332 S HA -0.205 4.265 4.470 0.000 0.000 0.225 332 S C 1.865 176.384 174.600 -0.135 0.000 1.039 332 S CA 1.069 59.179 58.200 -0.150 0.000 1.033 332 S CB -0.836 62.304 63.200 -0.101 0.000 0.887 332 S HN 0.897 nan 8.310 nan 0.000 0.447 333 A N 1.358 124.100 122.820 -0.132 0.000 1.898 333 A HA 0.344 4.664 4.320 0.000 0.000 0.214 333 A C 2.239 179.733 177.584 -0.151 0.000 1.183 333 A CA 1.051 53.016 52.037 -0.120 0.000 0.622 333 A CB -0.522 18.411 19.000 -0.113 0.000 0.824 333 A HN 0.521 nan 8.150 nan 0.000 0.444 334 L N -1.809 119.268 121.223 -0.243 0.000 2.513 334 L HA 0.353 4.694 4.340 0.000 0.000 0.222 334 L C 1.305 178.113 176.870 -0.103 0.000 1.096 334 L CA 0.362 55.014 54.840 -0.313 0.000 0.857 334 L CB -0.269 41.271 42.059 -0.865 0.000 1.026 334 L HN 0.638 nan 8.230 nan 0.000 0.469 335 G N 0.038 108.780 108.800 -0.096 0.000 2.548 335 G HA2 -0.227 3.733 3.960 0.000 0.000 0.208 335 G HA3 -0.227 3.733 3.960 0.000 0.000 0.208 335 G C -0.677 174.203 174.900 -0.033 0.000 1.308 335 G CA -0.833 44.229 45.100 -0.062 0.000 0.924 335 G HN -0.090 nan 8.290 nan 0.000 0.540 336 F N 1.837 121.851 119.950 0.106 0.000 2.427 336 F HA 0.591 5.118 4.527 0.000 0.000 0.352 336 F C 1.309 177.205 175.800 0.159 0.000 1.100 336 F CA 1.217 59.217 58.000 0.000 0.000 1.191 336 F CB 1.488 40.218 39.000 -0.450 0.000 1.128 336 F HN 0.892 nan 8.300 nan 0.000 0.533 337 G N 1.825 110.663 108.800 0.064 0.000 2.947 337 G HA2 0.706 4.667 3.960 0.000 0.000 0.293 337 G HA3 0.706 4.667 3.960 0.000 0.000 0.293 337 G C -2.088 172.339 174.900 -0.787 0.000 1.243 337 G CA -0.644 44.184 45.100 -0.454 0.000 0.802 337 G HN 0.256 nan 8.290 nan 0.000 0.560 338 F N -0.042 119.634 119.950 -0.457 0.000 2.573 338 F HA 0.554 5.081 4.527 0.000 0.000 0.316 338 F C 0.219 175.913 175.800 -0.176 0.000 1.148 338 F CA -0.705 57.123 58.000 -0.287 0.000 0.940 338 F CB 2.523 41.250 39.000 -0.454 0.000 1.214 338 F HN 0.305 nan 8.300 nan 0.000 0.448 339 R N 2.991 123.562 120.500 0.119 0.000 2.234 339 R HA 0.670 5.010 4.340 0.000 0.000 0.324 339 R C -1.459 174.942 176.300 0.168 0.000 1.054 339 R CA -0.058 56.156 56.100 0.191 0.000 0.912 339 R CB 0.421 30.860 30.300 0.231 0.000 1.030 339 R HN 0.784 nan 8.270 nan 0.000 0.455 340 C N 2.850 122.252 119.300 0.172 0.000 2.507 340 C HA 0.683 5.143 4.460 0.000 0.000 0.319 340 C C 0.426 175.303 174.990 -0.187 0.000 1.208 340 C CA -0.727 58.234 59.018 -0.094 0.000 1.619 340 C CB 1.567 29.145 27.740 -0.270 0.000 2.230 340 C HN 0.942 nan 8.230 nan 0.000 0.492 341 G N 1.429 110.039 108.800 -0.317 0.000 2.470 341 G HA2 0.755 4.715 3.960 0.000 0.000 0.320 341 G HA3 0.755 4.715 3.960 0.000 0.000 0.320 341 G C -1.206 173.273 174.900 -0.702 0.000 1.245 341 G CA -0.110 44.574 45.100 -0.694 0.000 0.935 341 G HN 0.523 nan 8.290 nan 0.000 0.476 342 F N 0.670 120.529 119.950 -0.151 0.000 2.579 342 F HA 0.405 4.932 4.527 0.000 0.000 0.324 342 F C 1.327 177.171 175.800 0.074 0.000 1.058 342 F CA -1.035 57.026 58.000 0.101 0.000 0.944 342 F CB 2.055 41.080 39.000 0.042 0.000 1.245 342 F HN 0.260 nan 8.300 nan 0.000 0.477 343 L N 1.198 122.649 121.223 0.380 0.000 2.191 343 L HA 0.141 4.482 4.340 0.000 0.000 0.212 343 L C 1.101 177.984 176.870 0.021 0.000 1.103 343 L CA 1.228 56.069 54.840 0.001 0.000 0.769 343 L CB -0.669 41.194 42.059 -0.326 0.000 0.908 343 L HN 0.869 nan 8.230 nan 0.000 0.438 344 G N -2.548 106.330 108.800 0.131 0.000 2.325 344 G HA2 0.144 4.104 3.960 0.000 0.000 0.295 344 G HA3 0.144 4.104 3.960 0.000 0.000 0.295 344 G C -0.070 174.878 174.900 0.079 0.000 1.274 344 G CA -0.610 44.559 45.100 0.114 0.000 0.857 344 G HN -0.174 nan 8.290 nan 0.000 0.499 345 L N 0.372 121.647 121.223 0.086 0.000 1.989 345 L HA -0.064 4.276 4.340 0.000 0.000 0.211 345 L C 2.658 179.477 176.870 -0.084 0.000 1.071 345 L CA 1.680 56.522 54.840 0.003 0.000 0.749 345 L CB -0.285 41.801 42.059 0.045 0.000 0.890 345 L HN 0.556 nan 8.230 nan 0.000 0.431 346 L N -3.489 117.662 121.223 -0.120 0.000 2.567 346 L HA -0.006 4.334 4.340 0.000 0.000 0.225 346 L C 2.126 178.979 176.870 -0.027 0.000 1.119 346 L CA 1.131 55.889 54.840 -0.137 0.000 0.871 346 L CB -2.073 39.836 42.059 -0.250 0.000 1.036 346 L HN 0.237 nan 8.230 nan 0.000 0.459 347 H N 1.161 120.142 119.070 -0.148 0.000 2.299 347 H HA -0.113 4.443 4.556 0.000 0.000 0.302 347 H C 2.309 177.616 175.328 -0.035 0.000 1.078 347 H CA 2.420 58.462 56.048 -0.010 0.000 1.323 347 H CB -0.082 29.636 29.762 -0.074 0.000 1.381 347 H HN 0.240 nan 8.280 nan 0.000 0.498 348 M N 0.148 119.525 119.600 -0.371 0.000 2.082 348 M HA -0.215 4.265 4.480 0.000 0.000 0.258 348 M C 1.848 177.830 176.300 -0.529 0.000 1.069 348 M CA 2.289 56.984 55.300 -1.007 0.000 1.102 348 M CB -0.035 31.910 32.600 -1.092 0.000 1.336 348 M HN 0.381 nan 8.290 nan 0.000 0.404 349 E N 0.009 120.047 120.200 -0.271 0.000 2.208 349 E HA -0.101 4.249 4.350 0.000 0.000 0.193 349 E C 1.803 178.353 176.600 -0.083 0.000 0.988 349 E CA 1.108 57.419 56.400 -0.149 0.000 0.828 349 E CB -0.089 29.558 29.700 -0.088 0.000 0.763 349 E HN 0.586 nan 8.360 nan 0.000 0.478 350 I N 0.270 120.811 120.570 -0.048 0.000 2.353 350 I HA -0.223 3.947 4.170 0.000 0.000 0.248 350 I C 1.943 178.066 176.117 0.010 0.000 1.119 350 I CA 0.912 62.221 61.300 0.016 0.000 1.417 350 I CB 0.069 38.136 38.000 0.110 0.000 1.078 350 I HN 0.124 nan 8.210 nan 0.000 0.421 351 I N -0.082 120.471 120.570 -0.029 0.000 2.406 351 I HA -0.242 3.928 4.170 0.000 0.000 0.249 351 I C 2.480 178.612 176.117 0.026 0.000 1.122 351 I CA 1.039 62.353 61.300 0.024 0.000 1.431 351 I CB -0.191 37.852 38.000 0.072 0.000 1.087 351 I HN 0.224 nan 8.210 nan 0.000 0.424 352 Q N 0.253 120.026 119.800 -0.045 0.000 2.050 352 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 352 Q C 2.174 178.169 176.000 -0.008 0.000 0.980 352 Q CA 1.386 57.169 55.803 -0.033 0.000 0.840 352 Q CB -0.183 28.506 28.738 -0.081 0.000 0.898 352 Q HN 0.365 nan 8.270 nan 0.000 0.424 353 E N 0.621 120.813 120.200 -0.013 0.000 2.209 353 E HA -0.205 4.145 4.350 0.000 0.000 0.196 353 E C 1.869 178.479 176.600 0.016 0.000 0.993 353 E CA 0.991 57.389 56.400 -0.004 0.000 0.819 353 E CB 0.121 29.816 29.700 -0.009 0.000 0.745 353 E HN 0.143 nan 8.360 nan 0.000 0.477 354 R N -0.585 119.944 120.500 0.048 0.000 2.080 354 R HA -0.024 4.316 4.340 0.000 0.000 0.222 354 R C 2.312 178.729 176.300 0.196 0.000 1.107 354 R CA 0.314 56.471 56.100 0.095 0.000 0.980 354 R CB -0.078 30.303 30.300 0.136 0.000 0.879 354 R HN 0.055 nan 8.270 nan 0.000 0.439 355 L N 1.302 122.633 121.223 0.181 0.000 2.046 355 L HA -0.132 4.208 4.340 0.000 0.000 0.208 355 L C 2.168 179.107 176.870 0.114 0.000 1.077 355 L CA 1.823 56.773 54.840 0.182 0.000 0.747 355 L CB -0.914 41.174 42.059 0.048 0.000 0.896 355 L HN 0.311 nan 8.230 nan 0.000 0.432 356 E N -0.774 119.454 120.200 0.047 0.000 2.047 356 E HA -0.177 4.173 4.350 0.000 0.000 0.191 356 E C 2.272 178.878 176.600 0.011 0.000 0.987 356 E CA 1.036 57.444 56.400 0.013 0.000 0.799 356 E CB 0.191 29.888 29.700 -0.005 0.000 0.752 356 E HN 0.409 nan 8.360 nan 0.000 0.449 357 R N -0.196 120.305 120.500 0.000 0.000 2.087 357 R HA 0.071 4.412 4.340 0.000 0.000 0.213 357 R C 2.391 178.644 176.300 -0.077 0.000 1.137 357 R CA 0.673 56.754 56.100 -0.032 0.000 1.022 357 R CB -0.198 30.080 30.300 -0.037 0.000 0.920 357 R HN 0.137 nan 8.270 nan 0.000 0.451 358 E N 0.112 120.230 120.200 -0.136 0.000 2.072 358 E HA -0.151 4.199 4.350 0.000 0.000 0.191 358 E C 1.014 177.350 176.600 -0.439 0.000 0.985 358 E CA 1.333 57.523 56.400 -0.351 0.000 0.801 358 E CB 0.121 29.483 29.700 -0.564 0.000 0.750 358 E HN 0.351 nan 8.360 nan 0.000 0.452 359 Y N -0.285 120.007 120.300 -0.013 0.000 2.458 359 Y HA 0.117 4.667 4.550 0.000 0.000 0.256 359 Y C 0.100 175.992 175.900 -0.012 0.000 1.159 359 Y CA -0.184 57.910 58.100 -0.010 0.000 1.261 359 Y CB 0.638 39.095 38.460 -0.005 0.000 1.119 359 Y HN -0.135 nan 8.280 nan 0.000 0.524 360 D N 1.410 121.858 120.400 0.079 0.000 2.737 360 D HA -0.192 4.448 4.640 0.000 0.000 0.238 360 D C -1.089 175.235 176.300 0.040 0.000 1.157 360 D CA 0.643 54.667 54.000 0.040 0.000 0.694 360 D CB -0.936 39.877 40.800 0.023 0.000 1.021 360 D HN 0.305 nan 8.370 nan 0.000 0.420 361 L N 1.538 122.777 121.223 0.026 0.000 2.325 361 L HA 0.374 4.715 4.340 0.000 0.000 0.281 361 L C 0.167 177.003 176.870 -0.057 0.000 1.004 361 L CA -0.936 53.887 54.840 -0.027 0.000 0.823 361 L CB 1.621 43.630 42.059 -0.084 0.000 1.236 361 L HN -0.150 nan 8.230 nan 0.000 0.415 362 D N 4.863 125.234 120.400 -0.049 0.000 2.347 362 D HA 0.513 5.153 4.640 0.000 0.000 0.235 362 D C -0.588 175.672 176.300 -0.067 0.000 1.149 362 D CA 0.220 54.195 54.000 -0.042 0.000 0.850 362 D CB 1.084 41.876 40.800 -0.013 0.000 1.061 362 D HN 0.216 nan 8.370 nan 0.000 0.487 363 L N 2.941 124.119 121.223 -0.076 0.000 2.385 363 L HA 0.449 4.789 4.340 0.000 0.000 0.273 363 L C -0.204 176.669 176.870 0.004 0.000 0.990 363 L CA -1.062 53.724 54.840 -0.089 0.000 0.821 363 L CB 2.054 43.986 42.059 -0.211 0.000 1.279 363 L HN 0.112 nan 8.230 nan 0.000 0.412 364 I N 1.800 122.412 120.570 0.070 0.000 2.416 364 I HA 0.142 4.312 4.170 0.000 0.000 0.288 364 I C 0.513 176.737 176.117 0.179 0.000 1.051 364 I CA 0.424 61.790 61.300 0.110 0.000 1.375 364 I CB 1.074 39.141 38.000 0.113 0.000 1.407 364 I HN 0.558 nan 8.210 nan 0.000 0.516 365 T N 5.246 119.886 114.554 0.143 0.000 2.815 365 T HA 0.365 4.715 4.350 0.000 0.000 0.289 365 T C 0.221 175.025 174.700 0.172 0.000 1.000 365 T CA -0.509 61.701 62.100 0.184 0.000 0.958 365 T CB 0.588 69.532 68.868 0.127 0.000 0.944 365 T HN 0.820 nan 8.240 nan 0.000 0.442 366 T N 3.062 117.752 114.554 0.228 0.000 2.900 366 T HA 0.584 4.934 4.350 0.000 0.000 0.307 366 T C 0.864 175.667 174.700 0.171 0.000 1.065 366 T CA -0.393 61.819 62.100 0.186 0.000 1.105 366 T CB 0.501 69.502 68.868 0.222 0.000 0.979 366 T HN 0.921 nan 8.240 nan 0.000 0.544 367 A N 4.147 127.052 122.820 0.141 0.000 2.555 367 A HA 0.414 4.734 4.320 0.000 0.000 0.233 367 A C -1.642 176.046 177.584 0.172 0.000 1.060 367 A CA -1.041 51.077 52.037 0.136 0.000 0.759 367 A CB -0.821 18.250 19.000 0.118 0.000 0.995 367 A HN 0.860 nan 8.150 nan 0.000 0.506 368 P HA 0.261 nan 4.420 nan 0.000 0.275 368 P C -0.274 177.158 177.300 0.220 0.000 1.228 368 P CA 0.153 63.375 63.100 0.204 0.000 0.786 368 P CB 1.122 32.919 31.700 0.163 0.000 0.927 369 T N 0.515 115.234 114.554 0.274 0.000 2.900 369 T HA 0.552 4.903 4.350 0.000 0.000 0.295 369 T C -0.309 174.577 174.700 0.310 0.000 1.044 369 T CA -0.648 61.626 62.100 0.290 0.000 0.995 369 T CB 1.081 70.125 68.868 0.295 0.000 1.072 369 T HN 0.277 nan 8.240 nan 0.000 0.473 370 V N 1.519 121.577 119.914 0.239 0.000 3.193 370 V HA 0.842 4.963 4.120 0.000 0.000 0.320 370 V C -0.128 176.007 176.094 0.068 0.000 1.112 370 V CA -0.868 61.501 62.300 0.115 0.000 1.026 370 V CB 1.327 33.111 31.823 -0.065 0.000 1.128 370 V HN 0.725 nan 8.190 nan 0.000 0.452 371 V N 1.956 121.912 119.914 0.069 0.000 2.432 371 V HA 0.349 4.470 4.120 0.000 0.000 0.271 371 V C -0.536 175.646 176.094 0.145 0.000 1.046 371 V CA -0.017 62.371 62.300 0.146 0.000 0.945 371 V CB -0.176 31.764 31.823 0.194 0.000 0.992 371 V HN 0.768 nan 8.190 nan 0.000 0.471 372 Y N 2.216 122.680 120.300 0.273 0.000 2.419 372 Y HA 0.448 4.998 4.550 0.000 0.000 0.328 372 Y C 0.545 176.441 175.900 -0.006 0.000 1.162 372 Y CA -0.763 57.482 58.100 0.242 0.000 1.174 372 Y CB 1.421 39.955 38.460 0.124 0.000 1.228 372 Y HN 0.594 nan 8.280 nan 0.000 0.473 373 E N 1.989 122.121 120.200 -0.114 0.000 2.063 373 E HA 0.458 4.808 4.350 0.000 0.000 0.265 373 E C -1.753 174.669 176.600 -0.296 0.000 0.919 373 E CA -0.424 55.605 56.400 -0.620 0.000 0.756 373 E CB 0.563 29.532 29.700 -1.218 0.000 1.120 373 E HN 0.423 nan 8.360 nan 0.000 0.414 374 V N 4.339 124.088 119.914 -0.275 0.000 2.394 374 V HA 0.250 4.370 4.120 0.000 0.000 0.282 374 V C 0.004 176.005 176.094 -0.155 0.000 1.031 374 V CA -0.730 61.480 62.300 -0.150 0.000 0.881 374 V CB 1.408 33.170 31.823 -0.101 0.000 0.982 374 V HN 0.682 nan 8.190 nan 0.000 0.451 375 E N 3.102 123.262 120.200 -0.067 0.000 2.109 375 E HA 0.349 4.699 4.350 0.000 0.000 0.278 375 E C -0.190 176.437 176.600 0.045 0.000 0.954 375 E CA -0.453 55.943 56.400 -0.006 0.000 0.779 375 E CB 1.010 30.766 29.700 0.094 0.000 1.093 375 E HN 0.752 nan 8.360 nan 0.000 0.401 376 T N 3.110 117.664 114.554 0.000 0.000 2.900 376 T HA -0.082 4.268 4.350 0.000 0.000 0.307 376 T C 1.374 176.093 174.700 0.030 0.000 1.065 376 T CA 0.247 62.351 62.100 0.007 0.000 1.105 376 T CB 1.230 70.085 68.868 -0.022 0.000 0.979 376 T HN 0.699 nan 8.240 nan 0.000 0.544 377 T N 1.526 116.101 114.554 0.035 0.000 2.624 377 T HA -0.157 4.193 4.350 0.000 0.000 0.268 377 T C 1.321 176.003 174.700 -0.030 0.000 1.041 377 T CA 1.810 63.927 62.100 0.029 0.000 1.159 377 T CB -0.304 68.578 68.868 0.023 0.000 0.863 377 T HN 0.528 nan 8.240 nan 0.000 0.434 378 S N 1.798 117.479 115.700 -0.031 0.000 2.498 378 S HA 0.220 4.691 4.470 0.000 0.000 0.314 378 S C 0.217 174.781 174.600 -0.060 0.000 1.141 378 S CA -0.569 57.602 58.200 -0.047 0.000 1.087 378 S CB -0.324 62.856 63.200 -0.033 0.000 1.178 378 S HN 0.375 nan 8.310 nan 0.000 0.533 379 R N 4.051 124.494 120.500 -0.096 0.000 3.147 379 R HA -0.030 4.310 4.340 0.000 0.000 0.230 379 R C 0.381 176.637 176.300 -0.073 0.000 1.549 379 R CA 0.398 56.430 56.100 -0.113 0.000 1.025 379 R CB -0.727 29.462 30.300 -0.185 0.000 1.180 379 R HN 0.733 nan 8.270 nan 0.000 0.575 380 E N -0.680 119.486 120.200 -0.057 0.000 2.288 380 E HA 0.405 4.755 4.350 0.000 0.000 0.268 380 E C -1.016 175.539 176.600 -0.074 0.000 0.885 380 E CA -1.041 55.326 56.400 -0.054 0.000 0.767 380 E CB 1.646 31.319 29.700 -0.044 0.000 1.220 380 E HN -0.089 nan 8.360 nan 0.000 0.427 381 V N 3.467 123.323 119.914 -0.098 0.000 2.439 381 V HA 0.444 4.565 4.120 0.000 0.000 0.282 381 V C 0.247 176.204 176.094 -0.229 0.000 1.039 381 V CA -0.441 61.744 62.300 -0.192 0.000 0.913 381 V CB 0.445 32.133 31.823 -0.226 0.000 0.983 381 V HN 0.701 nan 8.190 nan 0.000 0.460 382 I N 1.364 121.743 120.570 -0.318 0.000 2.934 382 I HA 0.658 4.828 4.170 0.000 0.000 0.306 382 I C -1.645 174.191 176.117 -0.469 0.000 1.110 382 I CA -1.106 60.035 61.300 -0.264 0.000 1.019 382 I CB 2.411 40.345 38.000 -0.109 0.000 1.227 382 I HN 0.398 nan 8.210 nan 0.000 0.434 383 Y N 2.987 123.243 120.300 -0.073 0.000 2.334 383 Y HA 0.569 5.119 4.550 0.000 0.000 0.336 383 Y C -0.183 175.691 175.900 -0.043 0.000 0.960 383 Y CA -0.866 57.192 58.100 -0.069 0.000 1.164 383 Y CB 1.962 40.376 38.460 -0.077 0.000 1.155 383 Y HN 0.262 nan 8.280 nan 0.000 0.478 384 V N 4.695 124.675 119.914 0.110 0.000 2.383 384 V HA 0.111 4.231 4.120 0.000 0.000 0.275 384 V C -0.009 176.129 176.094 0.073 0.000 1.036 384 V CA -0.269 62.076 62.300 0.076 0.000 0.889 384 V CB 1.255 33.119 31.823 0.068 0.000 0.985 384 V HN 0.829 nan 8.190 nan 0.000 0.459 385 D N 2.272 122.626 120.400 -0.077 0.000 2.232 385 D HA 0.019 4.659 4.640 0.000 0.000 0.220 385 D C 1.145 177.371 176.300 -0.122 0.000 0.982 385 D CA 1.083 54.900 54.000 -0.304 0.000 0.892 385 D CB 0.183 40.619 40.800 -0.606 0.000 1.040 385 D HN 0.643 nan 8.370 nan 0.000 0.463 386 S N 0.374 116.043 115.700 -0.052 0.000 2.462 386 S HA 0.391 4.861 4.470 0.000 0.000 0.294 386 S C -2.181 172.450 174.600 0.051 0.000 1.144 386 S CA -1.291 56.934 58.200 0.042 0.000 1.088 386 S CB 2.575 65.811 63.200 0.060 0.000 1.009 386 S HN -0.237 nan 8.310 nan 0.000 0.484 387 P HA -0.163 nan 4.420 nan 0.000 0.216 387 P C 1.665 178.974 177.300 0.015 0.000 1.150 387 P CA 1.644 64.761 63.100 0.029 0.000 0.843 387 P CB -0.165 31.560 31.700 0.042 0.000 0.787 388 S N -0.790 114.930 115.700 0.032 0.000 2.440 388 S HA -0.128 4.342 4.470 0.000 0.000 0.238 388 S C 1.594 176.203 174.600 0.015 0.000 1.010 388 S CA 1.102 59.316 58.200 0.024 0.000 0.972 388 S CB -0.839 62.384 63.200 0.038 0.000 0.774 388 S HN 0.233 nan 8.310 nan 0.000 0.501 389 K N 0.167 120.575 120.400 0.014 0.000 2.374 389 K HA 0.333 4.653 4.320 0.000 0.000 0.196 389 K C -0.046 176.549 176.600 -0.007 0.000 1.023 389 K CA -0.350 55.940 56.287 0.005 0.000 1.103 389 K CB 0.028 32.532 32.500 0.007 0.000 0.848 389 K HN 0.291 nan 8.250 nan 0.000 0.528 390 L N 3.111 124.324 121.223 -0.016 0.000 2.455 390 L HA 0.087 4.427 4.340 0.000 0.000 0.272 390 L C -2.097 174.754 176.870 -0.032 0.000 1.174 390 L CA -1.454 53.365 54.840 -0.036 0.000 0.869 390 L CB 0.150 42.171 42.059 -0.065 0.000 1.130 390 L HN -0.028 nan 8.230 nan 0.000 0.474 391 P HA 0.159 nan 4.420 nan 0.000 0.273 391 P C -1.071 176.213 177.300 -0.027 0.000 1.250 391 P CA -0.552 62.532 63.100 -0.026 0.000 0.793 391 P CB 0.412 32.097 31.700 -0.026 0.000 1.011 392 A N 1.095 123.903 122.820 -0.019 0.000 2.483 392 A HA 0.120 4.440 4.320 0.000 0.000 0.238 392 A C 1.718 179.291 177.584 -0.018 0.000 1.070 392 A CA -0.303 51.724 52.037 -0.017 0.000 0.770 392 A CB -0.477 18.516 19.000 -0.011 0.000 1.008 392 A HN 0.373 nan 8.150 nan 0.000 0.497 393 V N 2.268 122.170 119.914 -0.019 0.000 2.317 393 V HA -0.354 3.766 4.120 0.000 0.000 0.251 393 V C 2.003 178.089 176.094 -0.012 0.000 1.065 393 V CA 2.703 64.990 62.300 -0.022 0.000 1.049 393 V CB -1.438 30.373 31.823 -0.021 0.000 0.651 393 V HN 0.955 nan 8.190 nan 0.000 0.450 394 N N 1.018 119.715 118.700 -0.005 0.000 2.348 394 N HA -0.125 4.615 4.740 0.000 0.000 0.185 394 N C 1.253 176.770 175.510 0.010 0.000 1.019 394 N CA 1.341 54.393 53.050 0.003 0.000 0.880 394 N CB -0.366 38.122 38.487 0.002 0.000 0.965 394 N HN 0.575 nan 8.380 nan 0.000 0.437 395 N N 0.008 118.711 118.700 0.005 0.000 2.205 395 N HA 0.162 4.902 4.740 0.000 0.000 0.201 395 N C -0.482 175.038 175.510 0.017 0.000 1.128 395 N CA 0.056 53.112 53.050 0.010 0.000 0.867 395 N CB 1.178 39.664 38.487 -0.001 0.000 0.996 395 N HN 0.258 nan 8.380 nan 0.000 0.503 396 I N 1.607 122.184 120.570 0.011 0.000 2.297 396 I HA 0.048 4.218 4.170 0.000 0.000 0.291 396 I C 1.116 177.257 176.117 0.041 0.000 1.033 396 I CA -0.581 60.725 61.300 0.009 0.000 1.253 396 I CB 0.773 38.754 38.000 -0.033 0.000 1.396 396 I HN -0.013 nan 8.210 nan 0.000 0.476 397 Y N 6.628 126.906 120.300 -0.037 0.000 2.206 397 Y HA 0.103 4.653 4.550 0.000 0.000 0.292 397 Y C 0.670 176.554 175.900 -0.026 0.000 1.123 397 Y CA 1.015 59.097 58.100 -0.029 0.000 1.142 397 Y CB 0.420 38.862 38.460 -0.029 0.000 1.006 397 Y HN 0.560 nan 8.280 nan 0.000 0.518 398 E N 0.522 120.604 120.200 -0.197 0.000 2.311 398 E HA 0.300 4.650 4.350 0.000 0.000 0.281 398 E C -2.299 174.248 176.600 -0.088 0.000 0.905 398 E CA -0.840 55.402 56.400 -0.264 0.000 0.778 398 E CB 1.434 30.930 29.700 -0.341 0.000 1.240 398 E HN 0.142 nan 8.360 nan 0.000 0.410 399 L N 4.900 126.080 121.223 -0.073 0.000 2.277 399 L HA 0.484 4.824 4.340 0.000 0.000 0.284 399 L C -0.866 176.036 176.870 0.054 0.000 1.028 399 L CA -0.172 54.653 54.840 -0.025 0.000 0.835 399 L CB 0.648 42.672 42.059 -0.057 0.000 1.215 399 L HN 0.493 nan 8.230 nan 0.000 0.425 400 R N 3.495 124.048 120.500 0.088 0.000 2.349 400 R HA 0.410 4.751 4.340 0.000 0.000 0.299 400 R C -0.506 176.040 176.300 0.409 0.000 1.027 400 R CA -0.378 55.838 56.100 0.193 0.000 0.958 400 R CB 1.261 31.637 30.300 0.127 0.000 1.047 400 R HN 0.683 nan 8.270 nan 0.000 0.468 401 E N 5.196 125.668 120.200 0.454 0.000 2.199 401 E HA 0.361 4.711 4.350 0.000 0.000 0.269 401 E C -2.418 174.389 176.600 0.346 0.000 0.899 401 E CA -2.486 54.198 56.400 0.473 0.000 0.772 401 E CB 1.812 31.753 29.700 0.401 0.000 1.155 401 E HN 0.241 nan 8.360 nan 0.000 0.408 402 P HA 0.120 nan 4.420 nan 0.000 0.271 402 P C -0.515 176.749 177.300 -0.060 0.000 1.226 402 P CA -0.140 62.919 63.100 -0.068 0.000 0.765 402 P CB 0.437 32.094 31.700 -0.072 0.000 0.835 403 I N 2.929 123.399 120.570 -0.166 0.000 2.321 403 I HA 0.359 4.529 4.170 0.000 0.000 0.291 403 I C 0.797 176.793 176.117 -0.202 0.000 0.998 403 I CA -1.254 59.954 61.300 -0.153 0.000 1.227 403 I CB 0.886 38.794 38.000 -0.153 0.000 1.368 403 I HN 0.324 nan 8.210 nan 0.000 0.466 404 A N 5.939 128.704 122.820 -0.092 0.000 2.301 404 A HA 0.349 4.669 4.320 0.000 0.000 0.298 404 A C 0.214 177.764 177.584 -0.056 0.000 1.185 404 A CA -0.528 51.494 52.037 -0.025 0.000 0.830 404 A CB 0.434 19.491 19.000 0.095 0.000 1.112 404 A HN 0.756 nan 8.150 nan 0.000 0.508 405 E N 1.785 121.943 120.200 -0.071 0.000 2.130 405 E HA 0.383 4.733 4.350 0.000 0.000 0.284 405 E C -1.250 175.284 176.600 -0.111 0.000 1.018 405 E CA -0.431 55.892 56.400 -0.128 0.000 0.817 405 E CB 0.439 30.037 29.700 -0.170 0.000 1.078 405 E HN 0.681 nan 8.360 nan 0.000 0.396 406 C N 4.887 124.122 119.300 -0.109 0.000 2.298 406 C HA 0.400 4.860 4.460 0.000 0.000 0.323 406 C C -0.601 174.330 174.990 -0.098 0.000 1.284 406 C CA -0.953 58.075 59.018 0.017 0.000 1.577 406 C CB -0.528 27.299 27.740 0.145 0.000 2.249 406 C HN 0.754 nan 8.230 nan 0.000 0.497 407 H N 2.531 121.691 119.070 0.150 0.000 2.517 407 H HA 0.667 5.223 4.556 0.000 0.000 0.317 407 H C -0.061 175.357 175.328 0.151 0.000 1.080 407 H CA -0.004 56.124 56.048 0.132 0.000 1.301 407 H CB 0.657 30.487 29.762 0.113 0.000 1.425 407 H HN 0.555 nan 8.280 nan 0.000 0.471 408 M N 3.648 123.392 119.600 0.239 0.000 2.386 408 M HA 0.348 4.828 4.480 0.000 0.000 0.293 408 M C -1.496 174.895 176.300 0.151 0.000 1.120 408 M CA -0.814 54.598 55.300 0.186 0.000 0.909 408 M CB 2.630 35.328 32.600 0.165 0.000 1.661 408 M HN 0.249 nan 8.290 nan 0.000 0.452 409 L N 5.428 126.726 121.223 0.125 0.000 2.356 409 L HA 0.784 5.124 4.340 0.000 0.000 0.277 409 L C -0.809 176.110 176.870 0.081 0.000 0.996 409 L CA -0.483 54.417 54.840 0.101 0.000 0.822 409 L CB 1.744 43.856 42.059 0.088 0.000 1.256 409 L HN 0.794 nan 8.230 nan 0.000 0.413 410 L N 2.426 123.696 121.223 0.079 0.000 2.582 410 L HA 0.757 5.098 4.340 0.000 0.000 0.257 410 L C -2.871 174.063 176.870 0.105 0.000 0.974 410 L CA -1.685 53.211 54.840 0.092 0.000 0.851 410 L CB 2.307 44.418 42.059 0.086 0.000 1.424 410 L HN 0.234 nan 8.230 nan 0.000 0.412 411 P HA 0.115 nan 4.420 nan 0.000 0.272 411 P C -0.340 177.040 177.300 0.132 0.000 1.230 411 P CA -0.068 63.126 63.100 0.157 0.000 0.788 411 P CB 0.792 32.617 31.700 0.209 0.000 0.949 412 Q N 0.953 120.812 119.800 0.098 0.000 2.226 412 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 412 Q C 2.078 178.094 176.000 0.027 0.000 0.975 412 Q CA 1.761 57.615 55.803 0.085 0.000 0.866 412 Q CB -0.484 28.329 28.738 0.125 0.000 0.915 412 Q HN 0.559 nan 8.270 nan 0.000 0.440 413 A N -0.234 122.559 122.820 -0.045 0.000 2.067 413 A HA -0.141 4.179 4.320 0.000 0.000 0.219 413 A C 1.044 178.416 177.584 -0.353 0.000 1.158 413 A CA 1.029 52.918 52.037 -0.248 0.000 0.661 413 A CB -0.241 18.503 19.000 -0.427 0.000 0.801 413 A HN 0.393 nan 8.150 nan 0.000 0.452 414 Y N -0.713 119.571 120.300 -0.027 0.000 2.444 414 Y HA 0.156 4.706 4.550 0.000 0.000 0.249 414 Y C 1.637 177.531 175.900 -0.011 0.000 1.134 414 Y CA -0.194 57.889 58.100 -0.028 0.000 1.261 414 Y CB 0.161 38.599 38.460 -0.037 0.000 1.143 414 Y HN 0.306 nan 8.280 nan 0.000 0.523 415 L N -1.915 119.378 121.223 0.116 0.000 2.549 415 L HA 0.156 4.496 4.340 0.000 0.000 0.230 415 L C 1.778 178.685 176.870 0.062 0.000 1.162 415 L CA 1.395 56.284 54.840 0.082 0.000 0.834 415 L CB -1.595 40.501 42.059 0.062 0.000 0.947 415 L HN 0.091 nan 8.230 nan 0.000 0.452 416 G N 0.391 109.220 108.800 0.048 0.000 2.395 416 G HA2 -0.192 3.768 3.960 0.000 0.000 0.214 416 G HA3 -0.192 3.768 3.960 0.000 0.000 0.214 416 G C 1.306 176.226 174.900 0.035 0.000 1.177 416 G CA 0.515 45.635 45.100 0.033 0.000 0.794 416 G HN 0.496 nan 8.290 nan 0.000 0.532 417 N N 0.531 119.262 118.700 0.051 0.000 2.396 417 N HA -0.048 4.692 4.740 0.000 0.000 0.180 417 N C 2.041 177.571 175.510 0.033 0.000 1.028 417 N CA 0.636 53.716 53.050 0.050 0.000 0.893 417 N CB -0.177 38.362 38.487 0.088 0.000 0.967 417 N HN 0.240 nan 8.380 nan 0.000 0.440 418 V N 2.088 122.023 119.914 0.036 0.000 2.379 418 V HA -0.045 4.075 4.120 0.000 0.000 0.243 418 V C 2.249 178.312 176.094 -0.052 0.000 1.035 418 V CA 0.840 63.142 62.300 0.004 0.000 1.035 418 V CB -0.443 31.393 31.823 0.021 0.000 0.673 418 V HN 0.307 nan 8.190 nan 0.000 0.457 419 I N -0.666 119.876 120.570 -0.047 0.000 2.493 419 I HA -0.174 3.996 4.170 0.000 0.000 0.254 419 I C 2.176 178.242 176.117 -0.086 0.000 1.160 419 I CA 2.089 63.321 61.300 -0.113 0.000 1.445 419 I CB -1.517 36.510 38.000 0.046 0.000 1.086 419 I HN 0.328 nan 8.210 nan 0.000 0.433 420 T N 1.329 115.868 114.554 -0.025 0.000 2.867 420 T HA -0.054 4.296 4.350 0.000 0.000 0.268 420 T C 2.014 176.704 174.700 -0.017 0.000 1.057 420 T CA 1.270 63.364 62.100 -0.009 0.000 1.136 420 T CB -0.200 68.673 68.868 0.008 0.000 0.874 420 T HN 0.452 nan 8.240 nan 0.000 0.466 421 L N -0.065 121.147 121.223 -0.018 0.000 2.044 421 L HA -0.042 4.298 4.340 0.000 0.000 0.205 421 L C 2.695 179.556 176.870 -0.016 0.000 1.075 421 L CA 1.242 56.092 54.840 0.016 0.000 0.747 421 L CB -0.452 41.643 42.059 0.059 0.000 0.903 421 L HN 0.356 nan 8.230 nan 0.000 0.435 422 C N -0.801 118.421 119.300 -0.130 0.000 2.413 422 C HA -0.171 4.289 4.460 0.000 0.000 0.276 422 C C 2.811 177.679 174.990 -0.202 0.000 1.236 422 C CA 1.168 59.997 59.018 -0.314 0.000 1.735 422 C CB -0.818 26.365 27.740 -0.927 0.000 2.031 422 C HN 0.646 nan 8.230 nan 0.000 0.474 423 V N -0.566 119.280 119.914 -0.112 0.000 2.515 423 V HA -0.148 3.972 4.120 0.000 0.000 0.250 423 V C 2.253 178.332 176.094 -0.026 0.000 1.058 423 V CA 2.180 64.475 62.300 -0.008 0.000 1.064 423 V CB -0.875 30.972 31.823 0.039 0.000 0.675 423 V HN 0.591 nan 8.190 nan 0.000 0.461 424 E N 0.597 120.779 120.200 -0.029 0.000 2.150 424 E HA -0.173 4.178 4.350 0.000 0.000 0.193 424 E C 1.090 177.670 176.600 -0.033 0.000 0.985 424 E CA 0.838 57.228 56.400 -0.018 0.000 0.814 424 E CB 0.058 29.759 29.700 0.001 0.000 0.752 424 E HN 0.453 nan 8.360 nan 0.000 0.466 425 K N 0.831 121.193 120.400 -0.063 0.000 2.708 425 K HA 0.122 4.442 4.320 0.000 0.000 0.219 425 K C 0.005 176.525 176.600 -0.133 0.000 1.068 425 K CA -0.136 56.085 56.287 -0.110 0.000 1.212 425 K CB -0.245 32.134 32.500 -0.201 0.000 0.978 425 K HN 0.159 nan 8.250 nan 0.000 0.475 426 R N -1.326 119.117 120.500 -0.096 0.000 3.953 426 R HA -0.149 4.191 4.340 0.000 0.000 0.340 426 R C 0.603 176.870 176.300 -0.055 0.000 1.195 426 R CA 0.840 56.881 56.100 -0.098 0.000 0.929 426 R CB -2.162 28.046 30.300 -0.154 0.000 1.402 426 R HN 0.387 nan 8.270 nan 0.000 0.540 427 G N 0.287 109.078 108.800 -0.016 0.000 2.476 427 G HA2 0.494 4.454 3.960 0.000 0.000 0.269 427 G HA3 0.494 4.454 3.960 0.000 0.000 0.269 427 G C -0.092 174.957 174.900 0.247 0.000 1.195 427 G CA -0.376 44.795 45.100 0.118 0.000 0.843 427 G HN 0.011 nan 8.290 nan 0.000 0.545 428 V N 1.192 121.195 119.914 0.149 0.000 2.604 428 V HA 0.323 4.444 4.120 0.000 0.000 0.305 428 V C 0.141 175.934 176.094 -0.502 0.000 1.043 428 V CA -0.821 61.444 62.300 -0.058 0.000 0.888 428 V CB 1.637 33.415 31.823 -0.076 0.000 0.995 428 V HN 0.861 nan 8.190 nan 0.000 0.429 429 Q N 1.478 120.800 119.800 -0.797 0.000 2.297 429 Q HA 0.210 4.550 4.340 0.000 0.000 0.267 429 Q C 0.644 176.340 176.000 -0.506 0.000 1.006 429 Q CA 0.343 55.474 55.803 -1.118 0.000 0.896 429 Q CB 1.198 29.500 28.738 -0.727 0.000 1.186 429 Q HN 0.892 nan 8.270 nan 0.000 0.392 430 T N 2.763 117.064 114.554 -0.421 0.000 3.000 430 T HA 0.165 4.515 4.350 0.000 0.000 0.248 430 T C -0.510 174.101 174.700 -0.148 0.000 1.034 430 T CA 0.145 62.110 62.100 -0.226 0.000 1.060 430 T CB 0.211 68.966 68.868 -0.188 0.000 0.983 430 T HN 0.705 nan 8.240 nan 0.000 0.482 431 N N -0.212 118.405 118.700 -0.138 0.000 3.322 431 N HA 0.400 5.141 4.740 0.000 0.000 0.233 431 N C -2.095 173.391 175.510 -0.039 0.000 1.399 431 N CA -0.556 52.453 53.050 -0.069 0.000 0.894 431 N CB 1.247 39.711 38.487 -0.038 0.000 1.440 431 N HN 0.071 nan 8.380 nan 0.000 0.503 432 M N 1.895 121.487 119.600 -0.013 0.000 2.365 432 M HA 0.543 5.023 4.480 0.000 0.000 0.287 432 M C -1.838 174.459 176.300 -0.005 0.000 1.154 432 M CA -0.666 54.633 55.300 -0.002 0.000 0.941 432 M CB 1.794 34.401 32.600 0.012 0.000 1.704 432 M HN 0.307 nan 8.290 nan 0.000 0.479 433 V N 3.496 123.384 119.914 -0.044 0.000 2.735 433 V HA 0.504 4.624 4.120 0.000 0.000 0.310 433 V C -1.547 174.384 176.094 -0.272 0.000 1.061 433 V CA -0.710 61.524 62.300 -0.111 0.000 0.913 433 V CB 2.251 34.023 31.823 -0.085 0.000 1.005 433 V HN 0.769 nan 8.190 nan 0.000 0.428 434 Y N 1.963 122.060 120.300 -0.339 0.000 2.341 434 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 434 Y C 0.081 175.690 175.900 -0.485 0.000 1.014 434 Y CA -0.190 57.737 58.100 -0.289 0.000 1.111 434 Y CB 1.569 39.956 38.460 -0.122 0.000 1.194 434 Y HN 0.725 nan 8.280 nan 0.000 0.462 435 H N 2.898 122.089 119.070 0.201 0.000 2.488 435 H HA 0.392 4.949 4.556 0.000 0.000 0.237 435 H C 0.673 176.099 175.328 0.163 0.000 1.395 435 H CA -0.111 56.026 56.048 0.149 0.000 1.491 435 H CB 0.610 30.424 29.762 0.087 0.000 1.567 435 H HN 0.942 nan 8.280 nan 0.000 0.508 436 G N 2.212 111.171 108.800 0.264 0.000 2.591 436 G HA2 -0.426 3.535 3.960 0.000 0.000 0.298 436 G HA3 -0.426 3.535 3.960 0.000 0.000 0.298 436 G C 0.792 175.837 174.900 0.243 0.000 1.195 436 G CA 0.262 45.482 45.100 0.201 0.000 0.989 436 G HN 0.743 nan 8.290 nan 0.000 0.551 437 N N 1.003 119.806 118.700 0.172 0.000 2.509 437 N HA 0.219 4.959 4.740 0.000 0.000 0.239 437 N C 0.342 175.939 175.510 0.146 0.000 1.215 437 N CA 0.660 53.805 53.050 0.159 0.000 0.882 437 N CB 0.586 39.138 38.487 0.107 0.000 1.189 437 N HN 0.647 nan 8.380 nan 0.000 0.490 438 Q N 0.426 120.319 119.800 0.155 0.000 2.379 438 Q HA 0.480 4.820 4.340 0.000 0.000 0.278 438 Q C -1.814 174.186 176.000 -0.001 0.000 1.068 438 Q CA -0.700 55.166 55.803 0.105 0.000 0.816 438 Q CB 2.780 31.599 28.738 0.135 0.000 1.387 438 Q HN 0.099 nan 8.270 nan 0.000 0.413 439 V N 1.504 121.377 119.914 -0.070 0.000 2.588 439 V HA 0.835 4.955 4.120 0.000 0.000 0.304 439 V C -0.781 175.299 176.094 -0.023 0.000 1.042 439 V CA -0.826 61.328 62.300 -0.244 0.000 0.877 439 V CB 1.790 33.381 31.823 -0.387 0.000 0.996 439 V HN 0.861 nan 8.190 nan 0.000 0.425 440 A N 5.791 128.622 122.820 0.017 0.000 2.774 440 A HA 0.632 4.952 4.320 0.000 0.000 0.326 440 A C -0.361 177.270 177.584 0.079 0.000 1.478 440 A CA -0.195 51.918 52.037 0.126 0.000 1.099 440 A CB -0.260 18.902 19.000 0.270 0.000 1.148 440 A HN 0.814 nan 8.150 nan 0.000 0.519 441 L N 1.539 122.818 121.223 0.093 0.000 2.371 441 L HA 0.481 4.821 4.340 0.000 0.000 0.272 441 L C 0.620 177.576 176.870 0.144 0.000 1.124 441 L CA -0.025 54.888 54.840 0.121 0.000 0.816 441 L CB 1.696 43.851 42.059 0.159 0.000 1.129 441 L HN 0.585 nan 8.230 nan 0.000 0.448 442 T N 2.969 117.587 114.554 0.107 0.000 2.965 442 T HA 0.394 4.745 4.350 0.000 0.000 0.306 442 T C -1.173 173.525 174.700 -0.004 0.000 0.991 442 T CA -0.297 61.820 62.100 0.028 0.000 1.001 442 T CB 0.278 69.116 68.868 -0.050 0.000 0.984 442 T HN 0.332 nan 8.240 nan 0.000 0.446 443 Y N 2.233 122.487 120.300 -0.078 0.000 2.487 443 Y HA 0.510 5.060 4.550 0.000 0.000 0.337 443 Y C 0.713 176.547 175.900 -0.110 0.000 1.076 443 Y CA -0.784 57.273 58.100 -0.073 0.000 1.115 443 Y CB 1.808 40.243 38.460 -0.041 0.000 1.235 443 Y HN 0.556 nan 8.280 nan 0.000 0.468 444 E N 4.428 124.619 120.200 -0.015 0.000 2.028 444 E HA 0.327 4.677 4.350 0.000 0.000 0.266 444 E C -1.136 175.461 176.600 -0.007 0.000 0.962 444 E CA -0.157 56.215 56.400 -0.047 0.000 0.784 444 E CB 0.701 30.341 29.700 -0.100 0.000 1.114 444 E HN 0.434 nan 8.360 nan 0.000 0.414 445 I N 3.924 124.472 120.570 -0.038 0.000 2.377 445 I HA 0.278 4.448 4.170 0.000 0.000 0.293 445 I C -2.258 173.793 176.117 -0.110 0.000 0.987 445 I CA -2.794 58.445 61.300 -0.102 0.000 1.185 445 I CB 1.467 39.317 38.000 -0.249 0.000 1.341 445 I HN 0.113 nan 8.210 nan 0.000 0.455 446 P HA -0.034 nan 4.420 nan 0.000 0.261 446 P C 0.466 177.725 177.300 -0.068 0.000 1.183 446 P CA 0.080 63.147 63.100 -0.054 0.000 0.761 446 P CB 0.500 32.184 31.700 -0.026 0.000 0.785 447 M N 5.911 125.490 119.600 -0.035 0.000 2.086 447 M HA -0.173 4.307 4.480 0.000 0.000 0.261 447 M C 1.899 178.194 176.300 -0.008 0.000 1.067 447 M CA 2.264 57.554 55.300 -0.016 0.000 1.116 447 M CB -1.346 31.269 32.600 0.025 0.000 1.348 447 M HN 0.384 nan 8.290 nan 0.000 0.407 448 A N -0.787 122.041 122.820 0.013 0.000 1.971 448 A HA -0.285 4.035 4.320 0.000 0.000 0.222 448 A C 2.081 179.699 177.584 0.057 0.000 1.182 448 A CA 2.433 54.516 52.037 0.077 0.000 0.649 448 A CB -0.984 18.126 19.000 0.182 0.000 0.818 448 A HN 0.642 nan 8.150 nan 0.000 0.458 449 E N -0.887 119.311 120.200 -0.003 0.000 2.122 449 E HA -0.010 4.340 4.350 0.000 0.000 0.190 449 E C 1.913 178.455 176.600 -0.097 0.000 0.977 449 E CA 0.919 57.289 56.400 -0.049 0.000 0.820 449 E CB -0.131 29.500 29.700 -0.115 0.000 0.770 449 E HN 0.287 nan 8.360 nan 0.000 0.462 450 V N -0.090 119.719 119.914 -0.175 0.000 2.343 450 V HA -0.235 3.885 4.120 0.000 0.000 0.247 450 V C 2.187 178.287 176.094 0.011 0.000 1.051 450 V CA 1.524 63.719 62.300 -0.174 0.000 1.036 450 V CB -0.421 31.230 31.823 -0.287 0.000 0.654 450 V HN 0.162 nan 8.190 nan 0.000 0.451 451 V N -0.918 119.002 119.914 0.010 0.000 2.379 451 V HA -0.036 4.084 4.120 0.000 0.000 0.245 451 V C 1.222 177.374 176.094 0.095 0.000 1.044 451 V CA 0.640 62.977 62.300 0.061 0.000 1.036 451 V CB -0.374 31.503 31.823 0.090 0.000 0.664 451 V HN 0.327 nan 8.190 nan 0.000 0.453 452 L N 2.196 123.479 121.223 0.099 0.000 2.600 452 L HA 0.094 4.434 4.340 0.000 0.000 0.278 452 L C 0.208 177.155 176.870 0.129 0.000 1.139 452 L CA 0.553 55.457 54.840 0.107 0.000 0.933 452 L CB -0.991 41.128 42.059 0.099 0.000 1.266 452 L HN 0.373 nan 8.230 nan 0.000 0.471 453 D N 3.076 123.547 120.400 0.118 0.000 8.216 453 D HA -0.291 4.349 4.640 0.000 0.000 0.154 453 D C 0.609 177.005 176.300 0.160 0.000 1.349 453 D CA 0.783 54.855 54.000 0.121 0.000 0.887 453 D CB -0.033 40.812 40.800 0.077 0.000 1.719 453 D HN 0.504 nan 8.370 nan 0.000 0.984 454 F N 3.500 123.468 119.950 0.031 0.000 2.619 454 F HA 0.127 4.654 4.527 0.000 0.000 0.281 454 F C 1.483 177.303 175.800 0.033 0.000 1.065 454 F CA -0.340 57.666 58.000 0.010 0.000 1.304 454 F CB -0.425 38.565 39.000 -0.016 0.000 1.059 454 F HN 0.159 nan 8.300 nan 0.000 0.648 455 F N 2.080 121.810 119.950 -0.368 0.000 2.202 455 F HA -0.130 4.397 4.527 0.000 0.000 0.301 455 F C 1.729 177.339 175.800 -0.318 0.000 1.082 455 F CA 2.019 59.763 58.000 -0.426 0.000 1.313 455 F CB -0.607 38.312 39.000 -0.135 0.000 1.024 455 F HN -0.015 nan 8.300 nan 0.000 0.495 456 D N -0.018 120.199 120.400 -0.304 0.000 2.103 456 D HA -0.095 4.545 4.640 0.000 0.000 0.199 456 D C 2.432 178.538 176.300 -0.322 0.000 0.978 456 D CA 1.222 55.032 54.000 -0.316 0.000 0.829 456 D CB -0.338 40.391 40.800 -0.118 0.000 0.981 456 D HN 0.263 nan 8.370 nan 0.000 0.464 457 R N 0.035 120.379 120.500 -0.259 0.000 2.120 457 R HA -0.035 4.305 4.340 0.000 0.000 0.234 457 R C 2.330 178.471 176.300 -0.265 0.000 1.123 457 R CA 0.421 56.403 56.100 -0.196 0.000 0.975 457 R CB -0.271 29.980 30.300 -0.081 0.000 0.866 457 R HN 0.181 nan 8.270 nan 0.000 0.446 458 L N 0.877 121.822 121.223 -0.463 0.000 2.156 458 L HA -0.112 4.229 4.340 0.000 0.000 0.208 458 L C 2.232 178.887 176.870 -0.357 0.000 1.095 458 L CA 1.507 56.094 54.840 -0.421 0.000 0.770 458 L CB -0.092 41.601 42.059 -0.610 0.000 0.914 458 L HN -0.016 nan 8.230 nan 0.000 0.439 459 K N -0.484 119.641 120.400 -0.459 0.000 2.025 459 K HA -0.147 4.173 4.320 0.000 0.000 0.207 459 K C 2.132 178.579 176.600 -0.256 0.000 1.049 459 K CA 1.589 57.636 56.287 -0.401 0.000 0.933 459 K CB -0.070 32.106 32.500 -0.541 0.000 0.714 459 K HN 0.536 nan 8.250 nan 0.000 0.438 460 S N -0.968 114.601 115.700 -0.218 0.000 2.489 460 S HA -0.071 4.399 4.470 0.000 0.000 0.228 460 S C 1.831 176.373 174.600 -0.097 0.000 0.995 460 S CA 1.276 59.396 58.200 -0.134 0.000 0.934 460 S CB 0.041 63.177 63.200 -0.106 0.000 0.771 460 S HN 0.232 nan 8.310 nan 0.000 0.522 461 T N 1.844 116.330 114.554 -0.112 0.000 3.067 461 T HA 0.129 4.479 4.350 0.000 0.000 0.257 461 T C 1.401 176.073 174.700 -0.048 0.000 1.105 461 T CA 1.021 63.090 62.100 -0.052 0.000 1.104 461 T CB -0.320 68.522 68.868 -0.043 0.000 0.925 461 T HN 0.658 nan 8.240 nan 0.000 0.498 462 S N -0.301 115.282 115.700 -0.194 0.000 2.701 462 S HA 0.359 4.829 4.470 0.000 0.000 0.242 462 S C 0.566 174.864 174.600 -0.504 0.000 1.025 462 S CA -0.476 57.405 58.200 -0.531 0.000 1.016 462 S CB -0.127 62.813 63.200 -0.433 0.000 0.977 462 S HN 0.449 nan 8.310 nan 0.000 0.546 463 R N 1.402 121.783 120.500 -0.198 0.000 3.301 463 R HA -0.160 4.181 4.340 0.000 0.000 0.249 463 R C 0.828 177.152 176.300 0.039 0.000 0.964 463 R CA 0.567 56.639 56.100 -0.047 0.000 0.653 463 R CB -2.124 28.192 30.300 0.027 0.000 1.043 463 R HN 1.186 nan 8.270 nan 0.000 0.454 464 G N -1.167 107.577 108.800 -0.092 0.000 2.289 464 G HA2 -0.323 3.638 3.960 0.000 0.000 0.280 464 G HA3 -0.323 3.638 3.960 0.000 0.000 0.280 464 G C -0.096 174.652 174.900 -0.253 0.000 1.089 464 G CA 0.335 45.335 45.100 -0.166 0.000 0.939 464 G HN 0.529 nan 8.290 nan 0.000 0.499 465 Y N -1.069 119.070 120.300 -0.267 0.000 2.432 465 Y HA 0.570 5.120 4.550 0.000 0.000 0.252 465 Y C 1.553 177.357 175.900 -0.159 0.000 1.097 465 Y CA 0.293 58.259 58.100 -0.223 0.000 1.250 465 Y CB 0.858 39.127 38.460 -0.319 0.000 1.245 465 Y HN 0.712 nan 8.280 nan 0.000 0.522 466 A N 0.924 123.714 122.820 -0.050 0.000 2.258 466 A HA 0.607 4.927 4.320 0.000 0.000 0.316 466 A C -0.020 177.565 177.584 0.002 0.000 1.279 466 A CA -0.500 51.526 52.037 -0.019 0.000 0.876 466 A CB 0.080 19.055 19.000 -0.040 0.000 1.170 466 A HN 0.174 nan 8.150 nan 0.000 0.520 467 S N 2.464 118.196 115.700 0.052 0.000 2.585 467 S HA 0.743 5.213 4.470 0.000 0.000 0.277 467 S C -0.371 174.331 174.600 0.170 0.000 1.241 467 S CA -0.619 57.647 58.200 0.111 0.000 1.041 467 S CB 1.237 64.479 63.200 0.071 0.000 0.987 467 S HN 0.740 nan 8.310 nan 0.000 0.512 468 L N 1.308 122.683 121.223 0.253 0.000 2.354 468 L HA 0.704 5.044 4.340 0.000 0.000 0.269 468 L C -1.529 175.471 176.870 0.218 0.000 1.005 468 L CA -0.423 54.582 54.840 0.276 0.000 0.819 468 L CB 2.144 44.440 42.059 0.395 0.000 1.311 468 L HN 0.922 nan 8.230 nan 0.000 0.423 469 D N 2.065 122.615 120.400 0.249 0.000 2.616 469 D HA 0.313 4.953 4.640 0.000 0.000 0.238 469 D C -1.753 174.724 176.300 0.295 0.000 1.354 469 D CA -0.213 53.902 54.000 0.192 0.000 0.970 469 D CB 0.915 41.805 40.800 0.149 0.000 1.369 469 D HN 0.300 nan 8.370 nan 0.000 0.585 470 Y N 2.082 122.417 120.300 0.057 0.000 2.446 470 Y HA 0.710 5.260 4.550 0.000 0.000 0.345 470 Y C -0.915 175.011 175.900 0.044 0.000 0.984 470 Y CA -1.007 57.132 58.100 0.065 0.000 1.058 470 Y CB 1.342 39.844 38.460 0.070 0.000 1.220 470 Y HN 0.292 nan 8.280 nan 0.000 0.455 471 N N 2.743 121.458 118.700 0.026 0.000 2.494 471 N HA 0.274 5.014 4.740 0.000 0.000 0.270 471 N C -1.604 173.949 175.510 0.071 0.000 1.285 471 N CA -0.811 52.224 53.050 -0.025 0.000 0.812 471 N CB 2.100 40.577 38.487 -0.017 0.000 1.557 471 N HN 0.703 nan 8.380 nan 0.000 0.487 472 F N 1.216 121.133 119.950 -0.055 0.000 2.629 472 F HA 0.037 4.564 4.527 0.000 0.000 0.369 472 F C 1.215 176.967 175.800 -0.079 0.000 1.125 472 F CA 0.777 58.724 58.000 -0.090 0.000 1.330 472 F CB 0.893 39.812 39.000 -0.136 0.000 1.071 472 F HN 0.801 nan 8.300 nan 0.000 0.595 473 K N 3.469 123.211 120.400 -1.096 0.000 2.567 473 K HA 0.346 4.666 4.320 0.000 0.000 0.199 473 K C -0.359 175.688 176.600 -0.922 0.000 1.412 473 K CA 0.042 55.887 56.287 -0.736 0.000 1.020 473 K CB 0.408 32.676 32.500 -0.386 0.000 1.487 473 K HN 0.696 nan 8.250 nan 0.000 0.531 474 R N -0.702 119.042 120.500 -1.260 0.000 2.709 474 R HA 0.255 4.595 4.340 0.000 0.000 0.270 474 R C -1.631 174.390 176.300 -0.465 0.000 1.038 474 R CA -0.582 55.150 56.100 -0.614 0.000 0.872 474 R CB 0.416 30.558 30.300 -0.262 0.000 1.259 474 R HN 0.004 nan 8.270 nan 0.000 0.473 475 F N 1.408 121.409 119.950 0.085 0.000 2.421 475 F HA 0.411 4.938 4.527 0.000 0.000 0.337 475 F C 0.306 176.158 175.800 0.086 0.000 1.105 475 F CA -0.188 57.914 58.000 0.170 0.000 1.049 475 F CB 1.989 41.140 39.000 0.250 0.000 1.139 475 F HN 0.357 nan 8.300 nan 0.000 0.479 476 Q N 2.191 122.162 119.800 0.285 0.000 2.331 476 Q HA 0.688 5.028 4.340 0.000 0.000 0.272 476 Q C -1.059 175.039 176.000 0.164 0.000 1.062 476 Q CA -0.912 54.992 55.803 0.168 0.000 0.806 476 Q CB 2.100 30.890 28.738 0.088 0.000 1.312 476 Q HN 0.796 nan 8.270 nan 0.000 0.431 477 A N 2.163 125.048 122.820 0.109 0.000 2.531 477 A HA 0.488 4.808 4.320 0.000 0.000 0.236 477 A C -0.286 177.348 177.584 0.084 0.000 1.062 477 A CA 0.569 52.650 52.037 0.072 0.000 0.760 477 A CB 0.386 19.399 19.000 0.022 0.000 0.995 477 A HN 0.536 nan 8.150 nan 0.000 0.501 478 S N 0.312 116.063 115.700 0.085 0.000 2.556 478 S HA 0.304 4.774 4.470 0.000 0.000 0.280 478 S C -1.689 172.955 174.600 0.075 0.000 1.141 478 S CA -0.699 57.580 58.200 0.131 0.000 0.883 478 S CB 1.288 64.608 63.200 0.201 0.000 1.103 478 S HN 0.800 nan 8.310 nan 0.000 0.453 479 D N 3.058 123.482 120.400 0.040 0.000 2.416 479 D HA 0.367 5.007 4.640 0.000 0.000 0.240 479 D C -0.609 175.527 176.300 -0.273 0.000 1.250 479 D CA 0.287 54.196 54.000 -0.152 0.000 0.967 479 D CB -0.087 40.579 40.800 -0.224 0.000 1.059 479 D HN 0.395 nan 8.370 nan 0.000 0.512 480 M N 3.957 123.475 119.600 -0.136 0.000 2.253 480 M HA 0.346 4.826 4.480 0.000 0.000 0.314 480 M C -1.009 175.209 176.300 -0.137 0.000 1.019 480 M CA -0.956 54.275 55.300 -0.115 0.000 0.932 480 M CB 1.942 34.503 32.600 -0.066 0.000 1.606 480 M HN 0.128 nan 8.290 nan 0.000 0.430 481 V N 1.630 121.471 119.914 -0.121 0.000 2.815 481 V HA 0.737 4.857 4.120 0.000 0.000 0.314 481 V C -0.649 175.396 176.094 -0.082 0.000 1.064 481 V CA -1.055 61.186 62.300 -0.099 0.000 0.952 481 V CB 1.836 33.609 31.823 -0.084 0.000 1.020 481 V HN 0.891 nan 8.190 nan 0.000 0.439 482 R N 1.899 122.358 120.500 -0.069 0.000 2.229 482 R HA 0.701 5.041 4.340 0.000 0.000 0.328 482 R C -1.462 174.826 176.300 -0.021 0.000 1.009 482 R CA -0.411 55.659 56.100 -0.049 0.000 0.864 482 R CB 1.544 31.813 30.300 -0.051 0.000 1.085 482 R HN 0.732 nan 8.270 nan 0.000 0.453 483 V N 5.252 125.163 119.914 -0.005 0.000 2.370 483 V HA 0.236 4.356 4.120 0.000 0.000 0.283 483 V C -0.350 175.752 176.094 0.013 0.000 1.023 483 V CA -0.601 61.703 62.300 0.008 0.000 0.857 483 V CB 1.479 33.312 31.823 0.017 0.000 0.985 483 V HN 0.842 nan 8.190 nan 0.000 0.443 484 D N 3.462 123.868 120.400 0.010 0.000 2.181 484 D HA 0.493 5.133 4.640 0.000 0.000 0.248 484 D C -0.686 175.619 176.300 0.008 0.000 1.020 484 D CA -0.234 53.772 54.000 0.009 0.000 0.891 484 D CB 2.818 43.620 40.800 0.004 0.000 1.187 484 D HN 0.266 nan 8.370 nan 0.000 0.443 485 V N 2.455 122.373 119.914 0.006 0.000 2.384 485 V HA 0.334 4.454 4.120 0.000 0.000 0.287 485 V C 0.043 176.131 176.094 -0.010 0.000 1.020 485 V CA -0.875 61.425 62.300 -0.000 0.000 0.850 485 V CB 1.130 32.952 31.823 -0.001 0.000 0.987 485 V HN 0.312 nan 8.190 nan 0.000 0.436 486 L N 5.277 126.493 121.223 -0.011 0.000 2.319 486 L HA 0.830 5.170 4.340 0.000 0.000 0.281 486 L C -0.405 176.454 176.870 -0.019 0.000 1.005 486 L CA -0.583 54.247 54.840 -0.018 0.000 0.828 486 L CB 1.343 43.391 42.059 -0.017 0.000 1.227 486 L HN 0.689 nan 8.230 nan 0.000 0.415 487 I N 0.596 121.151 120.570 -0.026 0.000 2.378 487 I HA 0.593 4.763 4.170 0.000 0.000 0.291 487 I C -0.289 175.813 176.117 -0.025 0.000 0.992 487 I CA -0.412 60.874 61.300 -0.023 0.000 1.154 487 I CB 1.640 39.624 38.000 -0.026 0.000 1.315 487 I HN 0.743 nan 8.210 nan 0.000 0.448 488 N N 4.726 123.415 118.700 -0.018 0.000 2.738 488 N HA -0.182 4.558 4.740 0.000 0.000 0.249 488 N C 1.018 176.510 175.510 -0.030 0.000 1.047 488 N CA 1.442 54.479 53.050 -0.022 0.000 0.707 488 N CB -1.055 37.419 38.487 -0.022 0.000 0.937 488 N HN 1.364 nan 8.380 nan 0.000 0.545 489 G N -1.206 107.578 108.800 -0.027 0.000 2.302 489 G HA2 -0.359 3.602 3.960 0.000 0.000 0.263 489 G HA3 -0.359 3.602 3.960 0.000 0.000 0.263 489 G C -0.064 174.818 174.900 -0.030 0.000 0.995 489 G CA 0.869 45.952 45.100 -0.029 0.000 0.622 489 G HN 0.577 nan 8.290 nan 0.000 0.538 490 E N 0.543 120.723 120.200 -0.033 0.000 2.227 490 E HA 0.369 4.719 4.350 0.000 0.000 0.282 490 E C 0.478 177.059 176.600 -0.033 0.000 1.015 490 E CA -0.801 55.578 56.400 -0.035 0.000 0.823 490 E CB 1.045 30.720 29.700 -0.043 0.000 1.081 490 E HN 0.324 nan 8.360 nan 0.000 0.396 491 R N 2.897 123.380 120.500 -0.028 0.000 2.351 491 R HA 0.098 4.438 4.340 0.000 0.000 0.318 491 R C -0.912 175.373 176.300 -0.025 0.000 1.055 491 R CA -0.150 55.937 56.100 -0.022 0.000 0.968 491 R CB 0.287 30.578 30.300 -0.015 0.000 0.974 491 R HN 0.237 nan 8.270 nan 0.000 0.439 492 V N 6.333 126.231 119.914 -0.027 0.000 2.288 492 V HA 0.045 4.165 4.120 0.000 0.000 0.266 492 V C 0.330 176.419 176.094 -0.008 0.000 1.048 492 V CA -0.367 61.911 62.300 -0.036 0.000 0.842 492 V CB 1.064 32.848 31.823 -0.064 0.000 1.064 492 V HN 0.826 nan 8.190 nan 0.000 0.472 493 D N 4.178 124.585 120.400 0.012 0.000 2.144 493 D HA -0.104 4.536 4.640 0.000 0.000 0.200 493 D C 2.145 178.489 176.300 0.073 0.000 0.978 493 D CA 1.571 55.596 54.000 0.041 0.000 0.833 493 D CB 0.145 40.974 40.800 0.049 0.000 0.961 493 D HN 0.630 nan 8.370 nan 0.000 0.470 494 A N 0.002 122.876 122.820 0.090 0.000 2.125 494 A HA -0.106 4.214 4.320 0.000 0.000 0.219 494 A C 1.887 179.549 177.584 0.130 0.000 1.156 494 A CA 0.835 52.971 52.037 0.165 0.000 0.671 494 A CB -0.198 18.940 19.000 0.230 0.000 0.794 494 A HN 0.170 nan 8.150 nan 0.000 0.459 495 L N -1.549 119.710 121.223 0.060 0.000 2.590 495 L HA 0.411 4.752 4.340 0.000 0.000 0.227 495 L C 1.409 178.316 176.870 0.062 0.000 1.099 495 L CA 0.417 55.287 54.840 0.050 0.000 0.872 495 L CB -0.615 41.443 42.059 -0.001 0.000 1.088 495 L HN 0.304 nan 8.230 nan 0.000 0.479 496 A N 0.437 123.294 122.820 0.060 0.000 2.520 496 A HA 0.407 4.727 4.320 0.000 0.000 0.235 496 A C -0.339 177.290 177.584 0.075 0.000 1.065 496 A CA 0.096 52.165 52.037 0.054 0.000 0.764 496 A CB -0.252 18.774 19.000 0.043 0.000 1.002 496 A HN 0.272 nan 8.150 nan 0.000 0.502 497 L N 0.040 121.300 121.223 0.062 0.000 2.350 497 L HA 0.840 5.180 4.340 0.000 0.000 0.260 497 L C -0.638 176.258 176.870 0.044 0.000 1.015 497 L CA -0.690 54.198 54.840 0.080 0.000 0.821 497 L CB 1.294 43.409 42.059 0.093 0.000 1.370 497 L HN 0.521 nan 8.230 nan 0.000 0.416 498 I N 0.920 121.521 120.570 0.052 0.000 2.377 498 I HA 0.724 4.894 4.170 0.000 0.000 0.293 498 I C 0.059 176.211 176.117 0.058 0.000 0.987 498 I CA -0.193 61.084 61.300 -0.039 0.000 1.185 498 I CB 1.913 39.735 38.000 -0.296 0.000 1.341 498 I HN 0.867 nan 8.210 nan 0.000 0.455 499 T N 3.028 117.603 114.554 0.034 0.000 2.792 499 T HA 0.303 4.653 4.350 0.000 0.000 0.303 499 T C -1.121 173.630 174.700 0.085 0.000 1.310 499 T CA -0.549 61.610 62.100 0.099 0.000 1.007 499 T CB 1.144 70.069 68.868 0.094 0.000 1.335 499 T HN 0.627 nan 8.240 nan 0.000 0.504 500 H N 1.348 120.444 119.070 0.043 0.000 2.707 500 H HA 0.439 4.995 4.556 0.000 0.000 0.359 500 H C 1.701 177.037 175.328 0.013 0.000 1.113 500 H CA 0.145 56.210 56.048 0.028 0.000 1.422 500 H CB 0.803 30.586 29.762 0.035 0.000 1.443 500 H HN 0.517 nan 8.280 nan 0.000 0.591 501 R N 1.985 122.198 120.500 -0.479 0.000 2.096 501 R HA -0.184 4.156 4.340 0.000 0.000 0.240 501 R C 1.047 177.334 176.300 -0.022 0.000 1.139 501 R CA 2.128 58.088 56.100 -0.232 0.000 0.952 501 R CB -0.197 29.927 30.300 -0.293 0.000 0.854 501 R HN 0.769 nan 8.270 nan 0.000 0.436 502 D N -0.187 120.309 120.400 0.161 0.000 2.271 502 D HA -0.133 4.507 4.640 0.000 0.000 0.207 502 D C 0.168 176.531 176.300 0.105 0.000 0.983 502 D CA 1.297 55.400 54.000 0.172 0.000 0.878 502 D CB -0.146 40.803 40.800 0.248 0.000 0.920 502 D HN 0.295 nan 8.370 nan 0.000 0.479 503 N N -1.743 117.023 118.700 0.109 0.000 2.536 503 N HA 0.063 4.803 4.740 0.000 0.000 0.286 503 N C 0.605 176.148 175.510 0.055 0.000 1.577 503 N CA -0.038 53.054 53.050 0.069 0.000 0.883 503 N CB 1.070 39.598 38.487 0.068 0.000 1.390 503 N HN -0.089 nan 8.380 nan 0.000 0.491 504 S N -0.586 115.136 115.700 0.037 0.000 2.406 504 S HA -0.194 4.276 4.470 0.000 0.000 0.228 504 S C 1.932 176.543 174.600 0.020 0.000 1.020 504 S CA 0.701 58.914 58.200 0.023 0.000 0.965 504 S CB -0.078 63.121 63.200 -0.002 0.000 0.798 504 S HN 0.319 nan 8.310 nan 0.000 0.488 505 Q N 2.574 122.384 119.800 0.016 0.000 2.002 505 Q HA -0.140 4.201 4.340 0.000 0.000 0.204 505 Q C 1.996 178.008 176.000 0.020 0.000 0.988 505 Q CA 2.262 58.073 55.803 0.014 0.000 0.843 505 Q CB -0.925 27.819 28.738 0.010 0.000 0.908 505 Q HN 0.671 nan 8.270 nan 0.000 0.420 506 N N -1.247 117.468 118.700 0.025 0.000 2.094 506 N HA -0.189 4.551 4.740 0.000 0.000 0.191 506 N C 1.574 177.103 175.510 0.031 0.000 1.023 506 N CA 1.402 54.468 53.050 0.027 0.000 0.857 506 N CB 0.002 38.507 38.487 0.031 0.000 1.013 506 N HN 0.085 nan 8.380 nan 0.000 0.426 507 R N -0.545 119.978 120.500 0.037 0.000 2.093 507 R HA 0.175 4.516 4.340 0.000 0.000 0.224 507 R C 2.147 178.469 176.300 0.037 0.000 1.101 507 R CA 1.063 57.188 56.100 0.042 0.000 0.979 507 R CB -0.863 29.468 30.300 0.052 0.000 0.877 507 R HN 0.305 nan 8.270 nan 0.000 0.441 508 G N 0.266 109.085 108.800 0.030 0.000 2.422 508 G HA2 -0.274 3.687 3.960 0.000 0.000 0.218 508 G HA3 -0.274 3.687 3.960 0.000 0.000 0.218 508 G C 1.510 176.424 174.900 0.023 0.000 1.146 508 G CA 0.352 45.467 45.100 0.026 0.000 0.769 508 G HN 0.170 nan 8.290 nan 0.000 0.547 509 R N 0.786 121.299 120.500 0.022 0.000 2.092 509 R HA -0.005 4.335 4.340 0.000 0.000 0.231 509 R C 2.320 178.632 176.300 0.020 0.000 1.119 509 R CA 1.391 57.503 56.100 0.019 0.000 0.970 509 R CB -0.401 29.909 30.300 0.017 0.000 0.864 509 R HN 0.479 nan 8.270 nan 0.000 0.440 510 E N 0.489 120.704 120.200 0.025 0.000 2.110 510 E HA -0.183 4.168 4.350 0.000 0.000 0.193 510 E C 2.080 178.698 176.600 0.029 0.000 0.988 510 E CA 0.970 57.387 56.400 0.028 0.000 0.804 510 E CB -0.071 29.650 29.700 0.035 0.000 0.745 510 E HN 0.274 nan 8.360 nan 0.000 0.458 511 L N 0.441 121.682 121.223 0.031 0.000 2.056 511 L HA -0.170 4.170 4.340 0.000 0.000 0.207 511 L C 2.312 179.196 176.870 0.022 0.000 1.078 511 L CA 0.759 55.617 54.840 0.031 0.000 0.749 511 L CB -0.026 42.052 42.059 0.032 0.000 0.901 511 L HN 0.048 nan 8.230 nan 0.000 0.433 512 V N -0.459 119.465 119.914 0.018 0.000 2.343 512 V HA -0.253 3.867 4.120 0.000 0.000 0.247 512 V C 2.489 178.590 176.094 0.012 0.000 1.051 512 V CA 1.612 63.919 62.300 0.012 0.000 1.036 512 V CB -0.551 31.279 31.823 0.011 0.000 0.654 512 V HN 0.437 nan 8.190 nan 0.000 0.451 513 E N 0.141 120.349 120.200 0.014 0.000 2.106 513 E HA -0.209 4.141 4.350 0.000 0.000 0.192 513 E C 2.215 178.825 176.600 0.018 0.000 0.984 513 E CA 1.057 57.465 56.400 0.013 0.000 0.806 513 E CB -0.216 29.492 29.700 0.012 0.000 0.750 513 E HN 0.584 nan 8.360 nan 0.000 0.458 514 K N -0.084 120.330 120.400 0.023 0.000 2.147 514 K HA -0.094 4.227 4.320 0.000 0.000 0.205 514 K C 1.878 178.492 176.600 0.023 0.000 1.049 514 K CA 0.879 57.182 56.287 0.028 0.000 0.936 514 K CB 0.116 32.637 32.500 0.034 0.000 0.722 514 K HN -0.021 nan 8.250 nan 0.000 0.446 515 M N 0.892 120.501 119.600 0.016 0.000 2.236 515 M HA -0.057 4.423 4.480 0.000 0.000 0.266 515 M C 1.645 177.951 176.300 0.010 0.000 1.070 515 M CA 1.410 56.715 55.300 0.008 0.000 1.137 515 M CB -0.478 32.122 32.600 0.001 0.000 1.378 515 M HN 0.033 nan 8.290 nan 0.000 0.426 516 K N 0.215 120.621 120.400 0.010 0.000 2.209 516 K HA -0.152 4.168 4.320 0.000 0.000 0.204 516 K C 1.339 177.949 176.600 0.016 0.000 1.048 516 K CA 0.948 57.240 56.287 0.009 0.000 0.940 516 K CB -0.115 32.387 32.500 0.004 0.000 0.729 516 K HN 0.359 nan 8.250 nan 0.000 0.451 517 D N 0.796 121.211 120.400 0.024 0.000 2.149 517 D HA -0.073 4.567 4.640 0.000 0.000 0.201 517 D C 1.761 178.086 176.300 0.042 0.000 0.972 517 D CA 0.964 54.989 54.000 0.042 0.000 0.835 517 D CB 0.119 40.951 40.800 0.052 0.000 0.966 517 D HN 0.171 nan 8.370 nan 0.000 0.476 518 L N 0.148 121.389 121.223 0.030 0.000 2.567 518 L HA 0.211 4.551 4.340 0.000 0.000 0.225 518 L C 0.561 177.441 176.870 0.017 0.000 1.119 518 L CA 0.156 55.011 54.840 0.024 0.000 0.871 518 L CB 0.423 42.493 42.059 0.018 0.000 1.036 518 L HN -0.180 nan 8.230 nan 0.000 0.459 519 I N 2.078 122.657 120.570 0.015 0.000 2.437 519 I HA 0.273 4.443 4.170 0.000 0.000 0.279 519 I C -2.169 173.957 176.117 0.014 0.000 1.028 519 I CA -1.754 59.552 61.300 0.011 0.000 1.142 519 I CB 1.711 39.714 38.000 0.005 0.000 1.266 519 I HN -0.165 nan 8.210 nan 0.000 0.461 520 P HA 0.220 nan 4.420 nan 0.000 0.276 520 P C -0.673 176.631 177.300 0.007 0.000 1.261 520 P CA -0.627 62.481 63.100 0.015 0.000 0.800 520 P CB 0.684 32.394 31.700 0.017 0.000 1.066 521 R N 1.233 121.735 120.500 0.003 0.000 2.522 521 R HA 0.106 4.446 4.340 0.000 0.000 0.284 521 R C 0.691 176.981 176.300 -0.016 0.000 1.032 521 R CA 0.512 56.609 56.100 -0.005 0.000 1.049 521 R CB 0.084 30.380 30.300 -0.007 0.000 0.956 521 R HN 0.583 nan 8.270 nan 0.000 0.422 522 Q N 0.611 120.395 119.800 -0.025 0.000 3.323 522 Q HA 0.103 4.443 4.340 0.000 0.000 0.329 522 Q C 0.863 176.791 176.000 -0.120 0.000 0.939 522 Q CA -0.818 54.953 55.803 -0.055 0.000 0.828 522 Q CB 0.749 29.469 28.738 -0.030 0.000 1.564 522 Q HN 0.541 nan 8.270 nan 0.000 0.463 523 Q N -0.232 119.433 119.800 -0.224 0.000 2.050 523 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 523 Q C -0.442 175.186 176.000 -0.621 0.000 0.980 523 Q CA 1.474 56.975 55.803 -0.503 0.000 0.840 523 Q CB 0.226 28.507 28.738 -0.762 0.000 0.898 523 Q HN 0.332 nan 8.270 nan 0.000 0.424 524 F N 0.516 120.464 119.950 -0.004 0.000 2.575 524 F HA 0.311 4.838 4.527 0.000 0.000 0.330 524 F C -0.014 175.782 175.800 -0.007 0.000 1.056 524 F CA -1.618 56.378 58.000 -0.006 0.000 0.964 524 F CB 0.814 39.809 39.000 -0.007 0.000 1.258 524 F HN -0.135 nan 8.300 nan 0.000 0.484 525 D N 1.273 121.796 120.400 0.205 0.000 2.449 525 D HA 0.257 4.897 4.640 0.000 0.000 0.236 525 D C -0.450 175.907 176.300 0.094 0.000 1.149 525 D CA 0.801 54.864 54.000 0.106 0.000 0.878 525 D CB 0.645 41.490 40.800 0.075 0.000 1.198 525 D HN 0.265 nan 8.370 nan 0.000 0.446 526 I N 1.165 121.769 120.570 0.055 0.000 2.468 526 I HA 0.346 4.516 4.170 0.000 0.000 0.285 526 I C -0.407 175.722 176.117 0.019 0.000 1.039 526 I CA -0.761 60.562 61.300 0.038 0.000 1.074 526 I CB 1.807 39.828 38.000 0.035 0.000 1.228 526 I HN 0.293 nan 8.210 nan 0.000 0.436 527 A N 8.219 131.045 122.820 0.010 0.000 2.279 527 A HA 0.708 5.028 4.320 0.000 0.000 0.306 527 A C -0.365 177.218 177.584 -0.002 0.000 1.300 527 A CA -0.240 51.799 52.037 0.003 0.000 0.925 527 A CB -0.067 18.933 19.000 -0.001 0.000 1.152 527 A HN 0.668 nan 8.150 nan 0.000 0.544 528 I N 2.847 123.417 120.570 -0.000 0.000 2.336 528 I HA 0.378 4.548 4.170 0.000 0.000 0.292 528 I C -0.050 176.067 176.117 -0.000 0.000 0.991 528 I CA -0.266 61.033 61.300 -0.002 0.000 1.227 528 I CB 1.547 39.547 38.000 -0.001 0.000 1.366 528 I HN 0.830 nan 8.210 nan 0.000 0.466 529 Q N 5.458 125.257 119.800 -0.001 0.000 2.309 529 Q HA 0.796 5.136 4.340 0.000 0.000 0.273 529 Q C -1.523 174.479 176.000 0.004 0.000 1.040 529 Q CA -1.031 54.773 55.803 0.002 0.000 0.834 529 Q CB 2.236 30.974 28.738 0.001 0.000 1.345 529 Q HN 0.647 nan 8.270 nan 0.000 0.414 530 A N 1.644 124.470 122.820 0.009 0.000 2.304 530 A HA 0.925 5.245 4.320 0.000 0.000 0.301 530 A C -0.646 176.948 177.584 0.016 0.000 1.132 530 A CA 0.092 52.137 52.037 0.013 0.000 0.819 530 A CB 1.097 20.107 19.000 0.016 0.000 1.094 530 A HN 0.952 nan 8.150 nan 0.000 0.492 531 A N 1.192 124.022 122.820 0.017 0.000 2.556 531 A HA 0.746 5.067 4.320 0.000 0.000 0.294 531 A C -1.054 176.545 177.584 0.026 0.000 1.091 531 A CA -0.432 51.620 52.037 0.025 0.000 0.704 531 A CB 1.009 20.020 19.000 0.017 0.000 1.300 531 A HN 0.753 nan 8.150 nan 0.000 0.406 532 I N 2.147 122.743 120.570 0.043 0.000 2.411 532 I HA 0.537 4.707 4.170 0.000 0.000 0.284 532 I C 1.027 177.186 176.117 0.070 0.000 1.012 532 I CA 0.291 61.613 61.300 0.037 0.000 1.119 532 I CB 1.242 39.252 38.000 0.017 0.000 1.261 532 I HN 1.296 nan 8.210 nan 0.000 0.448 533 G N 4.823 113.648 108.800 0.043 0.000 2.611 533 G HA2 -0.335 3.625 3.960 0.000 0.000 0.301 533 G HA3 -0.335 3.625 3.960 0.000 0.000 0.301 533 G C 0.736 175.649 174.900 0.021 0.000 1.233 533 G CA 0.675 45.800 45.100 0.043 0.000 0.993 533 G HN 0.506 nan 8.290 nan 0.000 0.553 534 T N 0.876 115.422 114.554 -0.014 0.000 2.951 534 T HA 0.071 4.421 4.350 0.000 0.000 0.268 534 T C 0.998 175.604 174.700 -0.158 0.000 1.073 534 T CA 1.850 63.876 62.100 -0.124 0.000 1.134 534 T CB -0.187 68.541 68.868 -0.233 0.000 0.884 534 T HN 0.622 nan 8.240 nan 0.000 0.479 535 H N 0.433 119.496 119.070 -0.012 0.000 2.742 535 H HA 0.376 4.932 4.556 0.000 0.000 0.302 535 H C -0.106 175.216 175.328 -0.010 0.000 1.069 535 H CA -0.444 55.597 56.048 -0.011 0.000 1.446 535 H CB 0.088 29.843 29.762 -0.012 0.000 1.462 535 H HN 0.220 nan 8.280 nan 0.000 0.499 536 I N 5.308 125.927 120.570 0.081 0.000 2.396 536 I HA 0.017 4.187 4.170 0.000 0.000 0.289 536 I C 1.235 177.385 176.117 0.054 0.000 1.056 536 I CA 0.165 61.493 61.300 0.048 0.000 1.365 536 I CB 0.648 38.660 38.000 0.020 0.000 1.407 536 I HN 0.718 nan 8.210 nan 0.000 0.509 537 I N 3.117 123.711 120.570 0.040 0.000 4.070 537 I HA 0.603 4.773 4.170 0.000 0.000 0.328 537 I C 0.669 176.798 176.117 0.020 0.000 1.298 537 I CA -0.008 61.310 61.300 0.030 0.000 1.173 537 I CB 0.422 38.436 38.000 0.023 0.000 1.051 537 I HN 0.488 nan 8.210 nan 0.000 0.409 538 A N 1.344 124.175 122.820 0.019 0.000 2.540 538 A HA 0.790 5.110 4.320 0.000 0.000 0.297 538 A C -1.023 176.568 177.584 0.012 0.000 1.056 538 A CA -0.582 51.463 52.037 0.014 0.000 0.700 538 A CB 1.581 20.589 19.000 0.014 0.000 1.280 538 A HN 0.261 nan 8.150 nan 0.000 0.398 539 R N 0.980 121.486 120.500 0.009 0.000 2.604 539 R HA 0.748 5.088 4.340 0.000 0.000 0.281 539 R C -1.500 174.803 176.300 0.005 0.000 1.020 539 R CA -0.155 55.949 56.100 0.006 0.000 0.899 539 R CB 2.147 32.450 30.300 0.006 0.000 1.205 539 R HN 0.867 nan 8.270 nan 0.000 0.450 540 S N 1.100 116.803 115.700 0.004 0.000 2.548 540 S HA 0.346 4.816 4.470 0.000 0.000 0.276 540 S C -1.440 173.163 174.600 0.004 0.000 1.129 540 S CA -0.405 57.797 58.200 0.004 0.000 0.931 540 S CB 1.883 65.085 63.200 0.003 0.000 1.068 540 S HN 0.564 nan 8.310 nan 0.000 0.480 541 T N 3.274 117.831 114.554 0.005 0.000 2.791 541 T HA 0.514 4.864 4.350 0.000 0.000 0.288 541 T C -0.690 174.015 174.700 0.009 0.000 0.999 541 T CA -0.481 61.624 62.100 0.008 0.000 0.952 541 T CB 0.354 69.227 68.868 0.009 0.000 0.938 541 T HN 0.431 nan 8.240 nan 0.000 0.444 542 V N 7.646 127.567 119.914 0.011 0.000 2.397 542 V HA 0.221 4.341 4.120 0.000 0.000 0.262 542 V C 0.842 176.946 176.094 0.016 0.000 1.047 542 V CA -0.580 61.727 62.300 0.011 0.000 1.003 542 V CB -0.315 31.515 31.823 0.011 0.000 1.037 542 V HN 0.754 nan 8.190 nan 0.000 0.480 543 K N 4.788 125.195 120.400 0.011 0.000 2.436 543 K HA 0.084 4.404 4.320 0.000 0.000 0.275 543 K C 0.594 177.201 176.600 0.011 0.000 0.999 543 K CA 0.047 56.342 56.287 0.013 0.000 0.980 543 K CB 0.605 33.109 32.500 0.006 0.000 0.919 543 K HN 0.907 nan 8.250 nan 0.000 0.484 544 Q N 1.028 120.838 119.800 0.017 0.000 2.421 544 Q HA 0.119 4.459 4.340 0.000 0.000 0.255 544 Q C -0.284 175.704 176.000 -0.020 0.000 1.013 544 Q CA -0.692 55.110 55.803 -0.001 0.000 0.895 544 Q CB 0.340 29.085 28.738 0.011 0.000 1.271 544 Q HN 0.166 nan 8.270 nan 0.000 0.460 545 L N 2.025 123.221 121.223 -0.045 0.000 2.461 545 L HA 0.169 4.509 4.340 0.000 0.000 0.272 545 L C 0.794 177.638 176.870 -0.043 0.000 1.197 545 L CA 0.598 55.412 54.840 -0.044 0.000 0.836 545 L CB 0.438 42.461 42.059 -0.059 0.000 1.105 545 L HN 0.683 nan 8.230 nan 0.000 0.477 546 R N 2.103 122.586 120.500 -0.030 0.000 2.738 546 R HA 0.144 4.484 4.340 0.000 0.000 0.268 546 R C 0.016 176.296 176.300 -0.034 0.000 1.062 546 R CA -0.502 55.582 56.100 -0.025 0.000 1.158 546 R CB 0.476 30.766 30.300 -0.016 0.000 1.046 546 R HN 0.563 nan 8.270 nan 0.000 0.493 547 K N 2.276 122.658 120.400 -0.029 0.000 2.382 547 K HA -0.035 4.285 4.320 0.000 0.000 0.275 547 K C -0.278 176.307 176.600 -0.026 0.000 1.009 547 K CA -0.401 55.867 56.287 -0.032 0.000 0.970 547 K CB 0.339 32.825 32.500 -0.023 0.000 0.934 547 K HN 0.559 nan 8.250 nan 0.000 0.479 548 N N -0.983 117.700 118.700 -0.029 0.000 2.776 548 N HA -0.141 4.599 4.740 0.000 0.000 0.249 548 N C -1.317 174.180 175.510 -0.021 0.000 1.111 548 N CA 0.901 53.938 53.050 -0.023 0.000 0.711 548 N CB -1.458 37.019 38.487 -0.015 0.000 1.065 548 N HN 0.432 nan 8.380 nan 0.000 0.556 549 V N 0.752 120.650 119.914 -0.027 0.000 2.604 549 V HA 0.488 4.608 4.120 0.000 0.000 0.305 549 V C 0.763 176.842 176.094 -0.026 0.000 1.043 549 V CA -0.868 61.418 62.300 -0.023 0.000 0.888 549 V CB 2.468 34.278 31.823 -0.021 0.000 0.995 549 V HN 0.082 nan 8.190 nan 0.000 0.429 550 L N 3.213 124.425 121.223 -0.018 0.000 2.395 550 L HA 0.646 4.986 4.340 0.000 0.000 0.269 550 L C 0.786 177.647 176.870 -0.015 0.000 1.133 550 L CA -0.291 54.538 54.840 -0.017 0.000 0.812 550 L CB 1.113 43.166 42.059 -0.010 0.000 1.125 550 L HN 0.795 nan 8.230 nan 0.000 0.452 551 A N 3.590 126.400 122.820 -0.016 0.000 2.401 551 A HA 0.504 4.824 4.320 0.000 0.000 0.259 551 A C -0.303 177.282 177.584 0.002 0.000 1.103 551 A CA -0.226 51.805 52.037 -0.010 0.000 0.789 551 A CB 0.259 19.250 19.000 -0.014 0.000 1.035 551 A HN 0.779 nan 8.150 nan 0.000 0.491 552 K N 0.345 120.751 120.400 0.010 0.000 2.444 552 K HA 0.702 5.022 4.320 0.000 0.000 0.252 552 K C -1.518 175.103 176.600 0.036 0.000 0.993 552 K CA -0.592 55.708 56.287 0.021 0.000 0.847 552 K CB 2.271 34.786 32.500 0.025 0.000 1.340 552 K HN 0.599 nan 8.250 nan 0.000 0.446 553 C N 1.217 120.545 119.300 0.048 0.000 2.686 553 C HA 0.289 4.749 4.460 0.000 0.000 0.318 553 C C -1.179 173.875 174.990 0.107 0.000 1.160 553 C CA -0.901 58.160 59.018 0.071 0.000 1.396 553 C CB 0.610 28.378 27.740 0.047 0.000 1.924 553 C HN 0.831 nan 8.230 nan 0.000 0.471 554 Y N 2.739 123.039 120.300 0.000 0.000 2.496 554 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 554 Y C 0.862 176.762 175.900 0.001 0.000 1.080 554 Y CA 0.967 59.067 58.100 0.001 0.000 1.355 554 Y CB 0.351 38.811 38.460 0.001 0.000 1.193 554 Y HN 0.873 nan 8.280 nan 0.000 0.523 555 G N 0.000 108.536 108.800 -0.440 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 44.877 45.100 -0.372 0.000 0.502 555 G HN 0.000 nan 8.290 nan 0.000 0.925