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 1tka_1_A DATA FIRST_RESID 3 DATA SEQUENCE QFTDIDKLAV STIRILAVDT VSKANSGHPG APLGMAPAAH VLWSQMRMNP DATA SEQUENCE TNPDWINRDR FVLSNGHAVA LLYSMLHLTG YDLSIEDLKQ FRQLGSRTPG DATA SEQUENCE HPEFELPGVE VTTGPLGQGI SNAVGMAMAQ ANLAATYNKP GFTLSDNYTY DATA SEQUENCE VFLGDGCLQE GISSEASSLA GHLKLGNLIA IYDDNKITID GATSISFDED DATA SEQUENCE VAKRYEAYGW EVLYVENGNE DLAGIAKAIA QAKLSKDKPT LIKMTTTIGY DATA SEQUENCE GSLHAGSHSV HGAPLKADDV KQLKSKFGFN PDKSFVVPQE VYDHYQKTIL DATA SEQUENCE KPGVEANNKW NKLFSEYQKK FPELGAELAR RLSGQLPANW ESKLPTYTAK DATA SEQUENCE DSAVATRKLS ETVLEDVYNQ LPELIGGSAD LTPSNLTRWK EALDFQPPSS DATA SEQUENCE GSGNYSGRYI RYGIREHAMG AIMNGISAFG ANYKPYGGTF LNFVSYAAGA DATA SEQUENCE VRLSALSGHP VIWVATHDSI GVGEDGPTHQ PIETLAHFRS LPNIQVWRPA DATA SEQUENCE DGNEVSAAYK NSLESKHTPS IIALSRQNLP QLEGSSIESA SKGGYVLQDV DATA SEQUENCE ANPDIILVAT GSEVSLSVEA AKTLAAKNIK ARVVSLPDFF TFDKQPLEYR DATA SEQUENCE LSVLPDNVPI MSVEVLATTC WGKYAHQSFG IDRFGASGKA PEVFKFFGFT DATA SEQUENCE PEGVAERAQK TIAFYKGDKL ISPLKKAF 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.708 176.000 -0.487 0.000 1.003 3 Q CA 0.000 55.586 55.803 -0.362 0.000 1.022 3 Q CB 0.000 28.648 28.738 -0.150 0.000 1.108 4 F N 1.822 121.788 119.950 0.026 0.000 2.420 4 F HA 0.671 5.199 4.527 0.002 0.000 0.342 4 F C 1.154 176.962 175.800 0.013 0.000 1.113 4 F CA -0.035 57.983 58.000 0.031 0.000 1.059 4 F CB 1.954 40.975 39.000 0.035 0.000 1.128 4 F HN 0.683 nan 8.300 nan 0.000 0.475 5 T N -2.133 112.521 114.554 0.167 0.000 2.735 5 T HA 0.318 4.670 4.350 0.002 0.000 0.262 5 T C 0.435 175.162 174.700 0.044 0.000 0.955 5 T CA -0.552 61.593 62.100 0.075 0.000 1.022 5 T CB 0.695 69.580 68.868 0.029 0.000 1.455 5 T HN 0.365 nan 8.240 nan 0.000 0.583 6 D N -0.289 120.112 120.400 0.001 0.000 2.269 6 D HA 0.064 4.705 4.640 0.002 0.000 0.208 6 D C 1.559 177.814 176.300 -0.074 0.000 0.963 6 D CA 0.302 54.285 54.000 -0.027 0.000 0.864 6 D CB -0.165 40.621 40.800 -0.023 0.000 0.936 6 D HN 0.363 nan 8.370 nan 0.000 0.505 7 I N 0.251 120.753 120.570 -0.114 0.000 3.059 7 I HA -0.084 4.087 4.170 0.002 0.000 0.270 7 I C 1.032 176.968 176.117 -0.301 0.000 1.238 7 I CA 1.036 62.203 61.300 -0.222 0.000 1.478 7 I CB 0.007 37.843 38.000 -0.274 0.000 1.097 7 I HN -0.104 nan 8.210 nan 0.000 0.455 8 D N 0.627 120.937 120.400 -0.149 0.000 2.123 8 D HA -0.149 4.492 4.640 0.002 0.000 0.200 8 D C 1.940 178.122 176.300 -0.196 0.000 0.976 8 D CA 0.983 54.957 54.000 -0.042 0.000 0.831 8 D CB 0.052 41.031 40.800 0.297 0.000 0.974 8 D HN 0.371 nan 8.370 nan 0.000 0.469 9 K N 0.493 120.824 120.400 -0.114 0.000 2.026 9 K HA -0.136 4.185 4.320 0.002 0.000 0.208 9 K C 2.149 178.656 176.600 -0.155 0.000 1.048 9 K CA 0.505 56.714 56.287 -0.129 0.000 0.929 9 K CB -0.196 32.265 32.500 -0.065 0.000 0.713 9 K HN -0.008 nan 8.250 nan 0.000 0.439 10 L N 1.114 122.255 121.223 -0.137 0.000 2.083 10 L HA -0.145 4.196 4.340 0.002 0.000 0.209 10 L C 2.150 178.939 176.870 -0.135 0.000 1.083 10 L CA 1.804 56.590 54.840 -0.089 0.000 0.752 10 L CB -0.662 41.339 42.059 -0.097 0.000 0.899 10 L HN 0.136 nan 8.230 nan 0.000 0.433 11 A N -1.306 121.333 122.820 -0.301 0.000 1.933 11 A HA -0.138 4.183 4.320 0.002 0.000 0.218 11 A C 2.239 179.601 177.584 -0.369 0.000 1.175 11 A CA 1.932 53.732 52.037 -0.395 0.000 0.628 11 A CB -1.008 17.547 19.000 -0.741 0.000 0.814 11 A HN 0.304 nan 8.150 nan 0.000 0.444 12 V N -0.282 119.387 119.914 -0.409 0.000 2.548 12 V HA -0.153 3.968 4.120 0.002 0.000 0.249 12 V C 2.629 178.547 176.094 -0.295 0.000 1.055 12 V CA 2.124 64.241 62.300 -0.306 0.000 1.065 12 V CB -0.491 31.163 31.823 -0.283 0.000 0.681 12 V HN 0.538 nan 8.190 nan 0.000 0.462 13 S N -0.551 114.969 115.700 -0.300 0.000 2.428 13 S HA -0.135 4.336 4.470 0.002 0.000 0.230 13 S C 2.073 176.445 174.600 -0.380 0.000 1.014 13 S CA 1.551 59.525 58.200 -0.377 0.000 0.957 13 S CB -0.175 62.897 63.200 -0.215 0.000 0.784 13 S HN 0.650 nan 8.310 nan 0.000 0.499 14 T N 2.646 117.079 114.554 -0.202 0.000 2.770 14 T HA 0.112 4.463 4.350 0.002 0.000 0.263 14 T C 1.746 176.346 174.700 -0.167 0.000 1.039 14 T CA 0.823 62.823 62.100 -0.166 0.000 1.142 14 T CB -0.331 68.548 68.868 0.018 0.000 0.868 14 T HN 0.291 nan 8.240 nan 0.000 0.435 15 I N 0.788 121.280 120.570 -0.129 0.000 2.151 15 I HA -0.242 3.930 4.170 0.002 0.000 0.243 15 I C 2.857 178.891 176.117 -0.138 0.000 1.080 15 I CA 1.473 62.708 61.300 -0.109 0.000 1.339 15 I CB -0.350 37.590 38.000 -0.099 0.000 1.039 15 I HN 0.140 nan 8.210 nan 0.000 0.409 16 R N 0.660 121.058 120.500 -0.170 0.000 2.070 16 R HA -0.102 4.239 4.340 0.002 0.000 0.233 16 R C 2.301 178.510 176.300 -0.152 0.000 1.137 16 R CA 1.550 57.567 56.100 -0.138 0.000 0.945 16 R CB -0.375 29.844 30.300 -0.135 0.000 0.845 16 R HN 0.357 nan 8.270 nan 0.000 0.430 17 I N 0.710 121.136 120.570 -0.240 0.000 2.676 17 I HA -0.196 3.975 4.170 0.002 0.000 0.259 17 I C 2.201 178.155 176.117 -0.272 0.000 1.194 17 I CA 0.353 61.492 61.300 -0.268 0.000 1.473 17 I CB -0.093 37.636 38.000 -0.452 0.000 1.096 17 I HN 0.116 nan 8.210 nan 0.000 0.443 18 L N 1.330 122.413 121.223 -0.234 0.000 2.044 18 L HA -0.057 4.284 4.340 0.002 0.000 0.205 18 L C 2.612 179.354 176.870 -0.213 0.000 1.075 18 L CA 2.004 56.718 54.840 -0.210 0.000 0.747 18 L CB -0.649 41.359 42.059 -0.086 0.000 0.903 18 L HN 0.171 nan 8.230 nan 0.000 0.435 19 A N -1.427 121.296 122.820 -0.161 0.000 1.972 19 A HA -0.128 4.193 4.320 0.002 0.000 0.219 19 A C 2.311 179.796 177.584 -0.165 0.000 1.169 19 A CA 1.764 53.707 52.037 -0.157 0.000 0.635 19 A CB -0.985 17.940 19.000 -0.126 0.000 0.810 19 A HN 0.297 nan 8.150 nan 0.000 0.446 20 V N 0.479 120.297 119.914 -0.160 0.000 2.270 20 V HA -0.236 3.885 4.120 0.002 0.000 0.245 20 V C 2.232 178.211 176.094 -0.192 0.000 1.043 20 V CA 2.391 64.608 62.300 -0.139 0.000 1.014 20 V CB -0.669 31.082 31.823 -0.119 0.000 0.645 20 V HN 0.528 nan 8.190 nan 0.000 0.447 21 D N -0.195 120.002 120.400 -0.338 0.000 2.133 21 D HA -0.163 4.478 4.640 0.002 0.000 0.195 21 D C 2.222 178.281 176.300 -0.402 0.000 0.997 21 D CA 2.043 55.721 54.000 -0.536 0.000 0.840 21 D CB -0.488 39.662 40.800 -1.084 0.000 0.947 21 D HN 0.454 nan 8.370 nan 0.000 0.452 22 T N 0.734 115.123 114.554 -0.274 0.000 2.665 22 T HA -0.126 4.225 4.350 0.002 0.000 0.268 22 T C 2.294 177.073 174.700 0.131 0.000 1.035 22 T CA 1.037 63.189 62.100 0.088 0.000 1.151 22 T CB -0.483 68.328 68.868 -0.096 0.000 0.862 22 T HN -0.004 nan 8.240 nan 0.000 0.438 23 V N 1.448 121.379 119.914 0.029 0.000 2.270 23 V HA -0.155 3.966 4.120 0.002 0.000 0.245 23 V C 2.758 178.935 176.094 0.137 0.000 1.043 23 V CA 1.945 64.335 62.300 0.149 0.000 1.014 23 V CB -0.808 31.044 31.823 0.048 0.000 0.645 23 V HN 0.442 nan 8.190 nan 0.000 0.447 24 S N -0.752 114.982 115.700 0.056 0.000 2.402 24 S HA -0.208 4.264 4.470 0.002 0.000 0.229 24 S C 1.993 176.644 174.600 0.086 0.000 1.021 24 S CA 1.576 59.802 58.200 0.044 0.000 0.974 24 S CB -0.247 62.947 63.200 -0.009 0.000 0.800 24 S HN 0.567 nan 8.310 nan 0.000 0.484 25 K N 1.408 121.896 120.400 0.147 0.000 2.103 25 K HA 0.060 4.381 4.320 0.002 0.000 0.204 25 K C 2.174 178.878 176.600 0.174 0.000 1.052 25 K CA 0.970 57.375 56.287 0.197 0.000 0.945 25 K CB -0.287 32.432 32.500 0.364 0.000 0.722 25 K HN 0.295 nan 8.250 nan 0.000 0.443 26 A N 1.372 124.325 122.820 0.222 0.000 2.015 26 A HA -0.173 4.148 4.320 0.002 0.000 0.219 26 A C 0.821 178.453 177.584 0.079 0.000 1.163 26 A CA 1.257 53.392 52.037 0.162 0.000 0.646 26 A CB -0.562 18.574 19.000 0.227 0.000 0.806 26 A HN 0.737 nan 8.150 nan 0.000 0.448 27 N N -1.087 117.665 118.700 0.086 0.000 2.740 27 N HA -0.168 4.574 4.740 0.002 0.000 0.248 27 N C -0.478 175.042 175.510 0.016 0.000 1.062 27 N CA 0.825 53.902 53.050 0.044 0.000 0.704 27 N CB -1.131 37.374 38.487 0.030 0.000 0.968 27 N HN 0.504 nan 8.380 nan 0.000 0.547 28 S N -1.085 114.629 115.700 0.024 0.000 2.556 28 S HA 0.695 5.166 4.470 0.002 0.000 0.280 28 S C -0.393 174.204 174.600 -0.005 0.000 1.141 28 S CA 0.476 58.660 58.200 -0.027 0.000 0.883 28 S CB 1.615 64.778 63.200 -0.060 0.000 1.103 28 S HN 1.046 nan 8.310 nan 0.000 0.453 29 G N 2.765 111.489 108.800 -0.127 0.000 2.353 29 G HA2 0.245 4.206 3.960 0.002 0.000 0.424 29 G HA3 0.245 4.206 3.960 0.002 0.000 0.424 29 G C -2.132 172.555 174.900 -0.354 0.000 1.320 29 G CA -0.886 44.148 45.100 -0.112 0.000 0.995 29 G HN 0.934 nan 8.290 nan 0.000 0.580 30 H N 1.163 120.290 119.070 0.095 0.000 2.638 30 H HA 0.515 5.072 4.556 0.002 0.000 0.317 30 H C -1.463 173.870 175.328 0.009 0.000 1.006 30 H CA -1.330 54.726 56.048 0.014 0.000 1.222 30 H CB 2.238 32.007 29.762 0.011 0.000 1.419 30 H HN 0.356 nan 8.280 nan 0.000 0.489 31 P HA -0.060 nan 4.420 nan 0.000 0.221 31 P C 1.570 178.906 177.300 0.059 0.000 1.155 31 P CA 0.897 64.023 63.100 0.043 0.000 0.812 31 P CB 0.382 32.097 31.700 0.025 0.000 0.801 32 G N 1.482 110.334 108.800 0.086 0.000 2.679 32 G HA2 -0.319 3.642 3.960 0.002 0.000 0.217 32 G HA3 -0.319 3.642 3.960 0.002 0.000 0.217 32 G C 1.873 176.833 174.900 0.100 0.000 1.267 32 G CA 1.759 46.926 45.100 0.111 0.000 0.799 32 G HN 0.346 nan 8.290 nan 0.000 0.606 33 A N 1.461 124.341 122.820 0.100 0.000 1.902 33 A HA 0.045 4.366 4.320 0.002 0.000 0.217 33 A C 0.959 178.557 177.584 0.025 0.000 1.181 33 A CA 2.247 54.319 52.037 0.059 0.000 0.623 33 A CB -1.194 17.825 19.000 0.031 0.000 0.818 33 A HN 0.436 nan 8.150 nan 0.000 0.443 34 P HA -0.162 nan 4.420 nan 0.000 0.215 34 P C 1.514 178.816 177.300 0.003 0.000 1.153 34 P CA 0.984 64.080 63.100 -0.005 0.000 0.853 34 P CB -0.260 31.418 31.700 -0.036 0.000 0.788 35 L N -1.210 120.030 121.223 0.028 0.000 2.191 35 L HA -0.069 4.272 4.340 0.002 0.000 0.212 35 L C 2.622 179.544 176.870 0.088 0.000 1.103 35 L CA 1.779 56.658 54.840 0.065 0.000 0.769 35 L CB -1.188 40.932 42.059 0.101 0.000 0.908 35 L HN 0.101 nan 8.230 nan 0.000 0.438 36 G N -1.489 107.347 108.800 0.059 0.000 2.608 36 G HA2 -0.033 3.928 3.960 0.002 0.000 0.210 36 G HA3 -0.033 3.928 3.960 0.002 0.000 0.210 36 G C 1.547 176.408 174.900 -0.065 0.000 1.139 36 G CA -0.162 44.950 45.100 0.020 0.000 0.812 36 G HN 0.082 nan 8.290 nan 0.000 0.529 37 M N 0.990 120.557 119.600 -0.055 0.000 2.541 37 M HA 0.199 4.680 4.480 0.002 0.000 0.252 37 M C 2.837 179.124 176.300 -0.021 0.000 1.125 37 M CA 0.591 55.833 55.300 -0.096 0.000 1.091 37 M CB -0.010 32.549 32.600 -0.068 0.000 1.420 37 M HN 0.303 nan 8.290 nan 0.000 0.486 38 A N 1.744 124.551 122.820 -0.022 0.000 1.917 38 A HA -0.134 4.187 4.320 0.002 0.000 0.219 38 A C -0.392 177.169 177.584 -0.038 0.000 1.182 38 A CA 1.605 53.623 52.037 -0.033 0.000 0.633 38 A CB -1.951 17.008 19.000 -0.069 0.000 0.819 38 A HN 0.278 nan 8.150 nan 0.000 0.448 39 P HA -0.217 nan 4.420 nan 0.000 0.216 39 P C 1.701 178.982 177.300 -0.032 0.000 1.157 39 P CA 2.280 65.324 63.100 -0.093 0.000 0.880 39 P CB -0.123 31.471 31.700 -0.177 0.000 0.791 40 A N -0.828 121.975 122.820 -0.028 0.000 2.014 40 A HA 0.039 4.360 4.320 0.002 0.000 0.218 40 A C 2.239 179.997 177.584 0.290 0.000 1.163 40 A CA 1.610 53.678 52.037 0.051 0.000 0.652 40 A CB -1.388 17.548 19.000 -0.107 0.000 0.808 40 A HN 0.188 nan 8.150 nan 0.000 0.449 41 A N -0.719 122.273 122.820 0.288 0.000 1.873 41 A HA -0.112 4.210 4.320 0.002 0.000 0.215 41 A C 2.031 179.635 177.584 0.034 0.000 1.186 41 A CA 1.977 54.100 52.037 0.144 0.000 0.616 41 A CB -0.836 18.132 19.000 -0.053 0.000 0.823 41 A HN 0.683 nan 8.150 nan 0.000 0.442 42 H N -0.038 119.024 119.070 -0.013 0.000 2.267 42 H HA -0.102 4.455 4.556 0.001 0.000 0.297 42 H C 1.954 177.361 175.328 0.133 0.000 1.080 42 H CA 2.244 58.333 56.048 0.067 0.000 1.278 42 H CB -0.533 29.258 29.762 0.047 0.000 1.365 42 H HN 0.085 nan 8.280 nan 0.000 0.489 43 V N 0.457 120.345 119.914 -0.043 0.000 2.287 43 V HA -0.239 3.882 4.120 0.002 0.000 0.248 43 V C 2.731 178.825 176.094 -0.000 0.000 1.053 43 V CA 1.824 64.081 62.300 -0.072 0.000 1.027 43 V CB -0.836 30.927 31.823 -0.099 0.000 0.646 43 V HN 0.407 nan 8.190 nan 0.000 0.447 44 L N -0.949 120.293 121.223 0.032 0.000 1.994 44 L HA -0.130 4.211 4.340 0.002 0.000 0.208 44 L C 2.107 178.932 176.870 -0.075 0.000 1.071 44 L CA 2.108 56.908 54.840 -0.065 0.000 0.745 44 L CB -0.679 41.351 42.059 -0.049 0.000 0.892 44 L HN 0.375 nan 8.230 nan 0.000 0.431 45 W N -0.006 121.128 121.300 -0.277 0.000 2.374 45 W HA -0.110 4.551 4.660 0.001 0.000 0.288 45 W C 2.851 179.285 176.519 -0.142 0.000 1.218 45 W CA 1.423 58.614 57.345 -0.258 0.000 1.245 45 W CB -1.138 28.144 29.460 -0.298 0.000 1.126 45 W HN 0.127 nan 8.180 nan 0.000 0.545 46 S N -0.176 115.584 115.700 0.101 0.000 2.419 46 S HA -0.204 4.268 4.470 0.002 0.000 0.235 46 S C 1.422 176.048 174.600 0.044 0.000 1.019 46 S CA 1.732 59.982 58.200 0.083 0.000 0.982 46 S CB -0.346 62.871 63.200 0.029 0.000 0.789 46 S HN 0.471 nan 8.310 nan 0.000 0.490 47 Q N -0.122 119.679 119.800 0.003 0.000 2.165 47 Q HA 0.463 4.804 4.340 0.002 0.000 0.245 47 Q C -0.166 175.818 176.000 -0.027 0.000 0.841 47 Q CA -0.031 55.770 55.803 -0.004 0.000 1.078 47 Q CB -0.295 28.443 28.738 0.000 0.000 1.169 47 Q HN 0.317 nan 8.270 nan 0.000 0.475 48 M N 0.788 120.353 119.600 -0.059 0.000 2.423 48 M HA 0.461 4.943 4.480 0.002 0.000 0.335 48 M C -0.308 176.000 176.300 0.013 0.000 1.177 48 M CA -0.784 54.489 55.300 -0.046 0.000 1.038 48 M CB 1.982 34.456 32.600 -0.211 0.000 1.641 48 M HN 0.111 nan 8.290 nan 0.000 0.455 49 R N 4.615 125.159 120.500 0.073 0.000 2.215 49 R HA 0.685 5.026 4.340 0.002 0.000 0.336 49 R C -1.714 174.677 176.300 0.152 0.000 0.996 49 R CA -0.027 56.153 56.100 0.134 0.000 0.847 49 R CB 0.549 30.947 30.300 0.163 0.000 1.127 49 R HN 0.918 nan 8.270 nan 0.000 0.465 50 M N 1.903 121.632 119.600 0.215 0.000 2.643 50 M HA 0.354 4.835 4.480 0.002 0.000 0.276 50 M C -1.517 174.897 176.300 0.190 0.000 1.200 50 M CA -1.097 54.336 55.300 0.222 0.000 0.863 50 M CB 1.797 34.436 32.600 0.064 0.000 1.711 50 M HN 0.201 nan 8.290 nan 0.000 0.492 51 N N 1.455 120.255 118.700 0.167 0.000 2.626 51 N HA 0.489 5.230 4.740 0.002 0.000 0.242 51 N C -2.437 172.978 175.510 -0.158 0.000 1.005 51 N CA -2.067 50.971 53.050 -0.020 0.000 0.905 51 N CB 1.416 39.853 38.487 -0.083 0.000 1.128 51 N HN 0.370 nan 8.380 nan 0.000 0.512 52 P HA -0.192 nan 4.420 nan 0.000 0.218 52 P C 1.001 177.989 177.300 -0.521 0.000 1.152 52 P CA 1.921 64.504 63.100 -0.862 0.000 0.857 52 P CB 0.168 31.487 31.700 -0.635 0.000 0.787 53 T N -6.232 108.165 114.554 -0.261 0.000 3.067 53 T HA -0.017 4.334 4.350 0.002 0.000 0.261 53 T C 0.728 175.368 174.700 -0.101 0.000 1.110 53 T CA 0.234 62.241 62.100 -0.155 0.000 1.113 53 T CB -0.536 68.264 68.868 -0.113 0.000 0.917 53 T HN 0.086 nan 8.240 nan 0.000 0.499 54 N N 1.412 120.059 118.700 -0.089 0.000 2.617 54 N HA 0.284 5.025 4.740 0.002 0.000 0.263 54 N C -2.739 172.796 175.510 0.041 0.000 1.074 54 N CA -1.746 51.290 53.050 -0.023 0.000 0.841 54 N CB 1.972 40.442 38.487 -0.029 0.000 1.221 54 N HN -0.041 nan 8.380 nan 0.000 0.529 55 P HA 0.043 nan 4.420 nan 0.000 0.239 55 P C -0.158 177.183 177.300 0.068 0.000 1.184 55 P CA 0.706 63.886 63.100 0.132 0.000 0.760 55 P CB 0.306 32.115 31.700 0.182 0.000 0.884 56 D N -2.955 117.471 120.400 0.045 0.000 2.431 56 D HA 0.019 4.660 4.640 0.002 0.000 0.213 56 D C -0.109 176.176 176.300 -0.025 0.000 1.130 56 D CA -0.287 53.709 54.000 -0.006 0.000 0.834 56 D CB -0.039 40.759 40.800 -0.003 0.000 0.985 56 D HN 0.139 nan 8.370 nan 0.000 0.504 57 W N 2.248 123.422 121.300 -0.210 0.000 2.397 57 W HA 0.019 4.681 4.660 0.003 0.000 0.327 57 W C 1.184 177.431 176.519 -0.453 0.000 1.421 57 W CA -0.952 56.188 57.345 -0.341 0.000 1.288 57 W CB 0.181 29.465 29.460 -0.293 0.000 1.312 57 W HN -0.130 nan 8.180 nan 0.000 0.559 58 I N 5.250 125.431 120.570 -0.649 0.000 2.454 58 I HA -0.248 3.923 4.170 0.002 0.000 0.254 58 I C 1.603 177.173 176.117 -0.912 0.000 1.156 58 I CA 1.625 62.482 61.300 -0.738 0.000 1.433 58 I CB -0.504 37.160 38.000 -0.560 0.000 1.082 58 I HN 0.581 nan 8.210 nan 0.000 0.432 59 N N 0.733 118.559 118.700 -1.456 0.000 2.320 59 N HA 0.052 4.793 4.740 0.002 0.000 0.237 59 N C 0.057 174.673 175.510 -1.491 0.000 1.129 59 N CA -0.291 52.014 53.050 -1.241 0.000 0.854 59 N CB -0.091 37.767 38.487 -1.047 0.000 1.083 59 N HN 0.314 nan 8.380 nan 0.000 0.504 60 R N -0.394 119.333 120.500 -1.287 0.000 2.594 60 R HA 0.147 4.488 4.340 0.002 0.000 0.272 60 R C -0.963 175.087 176.300 -0.416 0.000 1.074 60 R CA -0.277 55.360 56.100 -0.771 0.000 1.105 60 R CB 0.384 30.483 30.300 -0.336 0.000 1.008 60 R HN -0.004 nan 8.270 nan 0.000 0.472 61 D N 2.849 123.117 120.400 -0.219 0.000 2.417 61 D HA 0.077 4.718 4.640 0.002 0.000 0.250 61 D C 0.005 176.279 176.300 -0.044 0.000 1.166 61 D CA 0.287 54.246 54.000 -0.069 0.000 0.881 61 D CB 0.725 41.585 40.800 0.101 0.000 1.164 61 D HN 0.343 nan 8.370 nan 0.000 0.467 62 R N 1.532 122.017 120.500 -0.025 0.000 2.536 62 R HA 0.569 4.911 4.340 0.002 0.000 0.279 62 R C -0.488 175.903 176.300 0.151 0.000 1.001 62 R CA -0.758 55.355 56.100 0.021 0.000 1.027 62 R CB 1.355 31.654 30.300 -0.002 0.000 1.096 62 R HN 0.351 nan 8.270 nan 0.000 0.502 63 F N 1.532 121.454 119.950 -0.047 0.000 2.561 63 F HA 0.432 4.961 4.527 0.003 0.000 0.313 63 F C -1.468 174.327 175.800 -0.008 0.000 1.126 63 F CA -0.760 57.223 58.000 -0.028 0.000 0.918 63 F CB 1.512 40.409 39.000 -0.172 0.000 1.199 63 F HN 0.120 nan 8.300 nan 0.000 0.444 64 V N 6.628 126.201 119.914 -0.567 0.000 2.604 64 V HA 0.410 4.531 4.120 0.002 0.000 0.305 64 V C -0.936 174.695 176.094 -0.772 0.000 1.043 64 V CA -0.842 61.187 62.300 -0.452 0.000 0.888 64 V CB 1.770 33.484 31.823 -0.181 0.000 0.995 64 V HN 0.701 nan 8.190 nan 0.000 0.429 65 L N 3.760 124.680 121.223 -0.505 0.000 2.315 65 L HA 0.393 4.734 4.340 0.002 0.000 0.278 65 L C 1.422 178.221 176.870 -0.119 0.000 1.088 65 L CA 0.838 55.484 54.840 -0.323 0.000 0.899 65 L CB 1.043 43.019 42.059 -0.139 0.000 1.277 65 L HN 0.750 nan 8.230 nan 0.000 0.431 66 S N 3.281 118.945 115.700 -0.060 0.000 2.382 66 S HA -0.128 4.344 4.470 0.002 0.000 0.228 66 S C 0.928 175.540 174.600 0.020 0.000 1.027 66 S CA 1.260 59.456 58.200 -0.008 0.000 0.991 66 S CB -0.469 62.740 63.200 0.015 0.000 0.823 66 S HN 0.891 nan 8.310 nan 0.000 0.469 67 N N 0.747 119.455 118.700 0.014 0.000 2.971 67 N HA 0.189 4.930 4.740 0.002 0.000 0.294 67 N C 0.992 176.429 175.510 -0.120 0.000 1.210 67 N CA 0.160 53.187 53.050 -0.038 0.000 1.157 67 N CB 0.498 38.907 38.487 -0.130 0.000 1.450 67 N HN 0.270 nan 8.380 nan 0.000 0.527 68 G N 1.386 110.203 108.800 0.030 0.000 2.527 68 G HA2 -0.319 3.643 3.960 0.002 0.000 0.219 68 G HA3 -0.319 3.643 3.960 0.002 0.000 0.219 68 G C 1.310 176.261 174.900 0.085 0.000 1.117 68 G CA 0.432 45.581 45.100 0.080 0.000 0.759 68 G HN 0.814 nan 8.290 nan 0.000 0.556 69 H N -0.567 118.542 119.070 0.064 0.000 2.524 69 H HA 0.282 4.839 4.556 0.002 0.000 0.282 69 H C 1.898 177.126 175.328 -0.168 0.000 1.016 69 H CA 0.757 56.710 56.048 -0.159 0.000 1.270 69 H CB -0.236 29.252 29.762 -0.456 0.000 1.394 69 H HN 0.254 nan 8.280 nan 0.000 0.568 70 A N 2.062 124.651 122.820 -0.385 0.000 2.411 70 A HA 0.299 4.620 4.320 0.002 0.000 0.251 70 A C 2.191 179.677 177.584 -0.163 0.000 1.317 70 A CA 0.239 52.146 52.037 -0.217 0.000 0.904 70 A CB -0.738 18.129 19.000 -0.222 0.000 0.993 70 A HN 0.266 nan 8.150 nan 0.000 0.504 71 V N -0.828 118.968 119.914 -0.196 0.000 2.257 71 V HA -0.431 3.690 4.120 0.002 0.000 0.257 71 V C 2.785 178.551 176.094 -0.546 0.000 1.077 71 V CA 2.393 64.444 62.300 -0.415 0.000 1.063 71 V CB -1.892 29.647 31.823 -0.474 0.000 0.664 71 V HN 0.611 nan 8.190 nan 0.000 0.450 72 A N 0.365 122.959 122.820 -0.376 0.000 1.997 72 A HA -0.228 4.093 4.320 0.002 0.000 0.221 72 A C 2.202 179.662 177.584 -0.206 0.000 1.172 72 A CA 2.454 54.280 52.037 -0.350 0.000 0.645 72 A CB -0.637 18.145 19.000 -0.363 0.000 0.813 72 A HN 0.617 nan 8.150 nan 0.000 0.454 73 L N -0.960 120.163 121.223 -0.168 0.000 2.027 73 L HA -0.068 4.273 4.340 0.002 0.000 0.206 73 L C 2.236 179.003 176.870 -0.172 0.000 1.074 73 L CA 2.086 56.849 54.840 -0.127 0.000 0.745 73 L CB -0.508 41.524 42.059 -0.045 0.000 0.898 73 L HN 0.351 nan 8.230 nan 0.000 0.433 74 L N -1.458 119.662 121.223 -0.173 0.000 2.083 74 L HA -0.207 4.134 4.340 0.002 0.000 0.209 74 L C 2.255 179.083 176.870 -0.070 0.000 1.083 74 L CA 1.811 56.563 54.840 -0.146 0.000 0.752 74 L CB -0.849 41.147 42.059 -0.105 0.000 0.899 74 L HN 0.286 nan 8.230 nan 0.000 0.433 75 Y N -0.331 119.924 120.300 -0.075 0.000 2.220 75 Y HA -0.087 4.464 4.550 0.002 0.000 0.291 75 Y C 2.839 178.716 175.900 -0.038 0.000 1.129 75 Y CA 0.839 58.915 58.100 -0.040 0.000 1.161 75 Y CB -1.258 37.169 38.460 -0.055 0.000 0.997 75 Y HN 0.207 nan 8.280 nan 0.000 0.522 76 S N -0.199 115.545 115.700 0.073 0.000 2.359 76 S HA -0.234 4.237 4.470 0.002 0.000 0.223 76 S C 2.129 176.696 174.600 -0.055 0.000 1.039 76 S CA 1.659 59.877 58.200 0.030 0.000 1.042 76 S CB -0.358 62.813 63.200 -0.049 0.000 0.915 76 S HN 0.283 nan 8.310 nan 0.000 0.439 77 M N 1.081 120.507 119.600 -0.290 0.000 2.080 77 M HA -0.025 4.456 4.480 0.002 0.000 0.260 77 M C 2.155 178.224 176.300 -0.384 0.000 1.068 77 M CA 1.373 56.303 55.300 -0.617 0.000 1.109 77 M CB -1.727 29.931 32.600 -1.570 0.000 1.342 77 M HN 0.280 nan 8.290 nan 0.000 0.405 78 L N -1.263 119.856 121.223 -0.174 0.000 2.079 78 L HA -0.264 4.078 4.340 0.002 0.000 0.210 78 L C 2.644 179.657 176.870 0.237 0.000 1.081 78 L CA 1.541 56.440 54.840 0.097 0.000 0.752 78 L CB -0.947 41.172 42.059 0.099 0.000 0.896 78 L HN 0.357 nan 8.230 nan 0.000 0.433 79 H N 0.344 119.495 119.070 0.135 0.000 2.326 79 H HA -0.120 4.437 4.556 0.002 0.000 0.301 79 H C 2.125 177.593 175.328 0.233 0.000 1.081 79 H CA 1.671 57.825 56.048 0.176 0.000 1.334 79 H CB -0.119 29.733 29.762 0.151 0.000 1.385 79 H HN 0.137 nan 8.280 nan 0.000 0.504 80 L N -0.059 121.100 121.223 -0.106 0.000 2.056 80 L HA -0.103 4.238 4.340 0.002 0.000 0.207 80 L C 2.390 179.310 176.870 0.084 0.000 1.078 80 L CA 1.719 56.563 54.840 0.008 0.000 0.749 80 L CB -0.621 41.513 42.059 0.126 0.000 0.901 80 L HN 0.505 nan 8.230 nan 0.000 0.433 81 T N -3.380 111.150 114.554 -0.041 0.000 3.148 81 T HA 0.247 4.598 4.350 0.002 0.000 0.253 81 T C 1.290 176.052 174.700 0.103 0.000 1.134 81 T CA 0.434 62.535 62.100 0.001 0.000 1.051 81 T CB 0.361 69.265 68.868 0.060 0.000 0.959 81 T HN 0.501 nan 8.240 nan 0.000 0.525 82 G N 0.058 108.912 108.800 0.090 0.000 2.138 82 G HA2 -0.184 3.778 3.960 0.002 0.000 0.193 82 G HA3 -0.184 3.778 3.960 0.002 0.000 0.193 82 G C -0.217 174.644 174.900 -0.064 0.000 0.998 82 G CA -0.482 44.616 45.100 -0.003 0.000 0.668 82 G HN 0.556 nan 8.290 nan 0.000 0.516 83 Y N 0.433 120.772 120.300 0.065 0.000 2.299 83 Y HA 0.428 4.979 4.550 0.002 0.000 0.335 83 Y C 1.004 176.950 175.900 0.076 0.000 1.287 83 Y CA 0.034 58.184 58.100 0.083 0.000 1.424 83 Y CB 0.590 39.128 38.460 0.130 0.000 1.326 83 Y HN 0.131 nan 8.280 nan 0.000 0.567 84 D N 2.216 122.735 120.400 0.198 0.000 2.441 84 D HA 0.272 4.913 4.640 0.002 0.000 0.243 84 D C -1.626 174.767 176.300 0.155 0.000 1.257 84 D CA 0.343 54.424 54.000 0.135 0.000 1.027 84 D CB -0.636 40.218 40.800 0.089 0.000 1.084 84 D HN 0.347 nan 8.370 nan 0.000 0.514 85 L N 2.556 123.890 121.223 0.186 0.000 2.549 85 L HA 0.462 4.803 4.340 0.002 0.000 0.259 85 L C -0.905 176.111 176.870 0.243 0.000 0.934 85 L CA -0.298 54.640 54.840 0.162 0.000 0.865 85 L CB 1.786 43.947 42.059 0.170 0.000 1.352 85 L HN 0.324 nan 8.230 nan 0.000 0.410 86 S N 3.600 119.357 115.700 0.095 0.000 2.745 86 S HA 0.607 5.078 4.470 0.002 0.000 0.306 86 S C 0.979 175.432 174.600 -0.245 0.000 1.137 86 S CA -0.933 57.275 58.200 0.013 0.000 0.900 86 S CB 1.094 64.313 63.200 0.033 0.000 1.176 86 S HN 0.485 nan 8.310 nan 0.000 0.520 87 I N 0.622 120.982 120.570 -0.351 0.000 2.361 87 I HA -0.086 4.085 4.170 0.002 0.000 0.251 87 I C 2.379 178.331 176.117 -0.275 0.000 1.133 87 I CA 1.648 62.766 61.300 -0.303 0.000 1.413 87 I CB -1.230 36.666 38.000 -0.173 0.000 1.073 87 I HN 0.775 nan 8.210 nan 0.000 0.424 88 E N 0.840 120.928 120.200 -0.187 0.000 2.216 88 E HA -0.157 4.194 4.350 0.002 0.000 0.192 88 E C 1.654 178.163 176.600 -0.151 0.000 0.988 88 E CA 0.692 56.986 56.400 -0.177 0.000 0.834 88 E CB 0.083 29.719 29.700 -0.107 0.000 0.772 88 E HN 0.305 nan 8.360 nan 0.000 0.479 89 D N -0.153 120.175 120.400 -0.120 0.000 2.117 89 D HA -0.127 4.514 4.640 0.002 0.000 0.197 89 D C 1.814 178.053 176.300 -0.101 0.000 0.987 89 D CA 0.766 54.708 54.000 -0.098 0.000 0.829 89 D CB -0.059 40.688 40.800 -0.087 0.000 0.961 89 D HN 0.220 nan 8.370 nan 0.000 0.460 90 L N 0.447 121.597 121.223 -0.122 0.000 2.056 90 L HA -0.114 4.227 4.340 0.002 0.000 0.207 90 L C 2.208 179.044 176.870 -0.056 0.000 1.078 90 L CA 1.030 55.843 54.840 -0.045 0.000 0.749 90 L CB -0.345 41.725 42.059 0.018 0.000 0.901 90 L HN 0.004 nan 8.230 nan 0.000 0.433 91 K N 0.096 120.301 120.400 -0.325 0.000 2.280 91 K HA -0.185 4.136 4.320 0.002 0.000 0.202 91 K C 1.156 177.699 176.600 -0.096 0.000 1.047 91 K CA 0.976 57.027 56.287 -0.393 0.000 0.942 91 K CB -0.024 32.164 32.500 -0.520 0.000 0.739 91 K HN 0.289 nan 8.250 nan 0.000 0.457 92 Q N 0.023 119.797 119.800 -0.043 0.000 2.237 92 Q HA 0.108 4.449 4.340 0.002 0.000 0.252 92 Q C -0.781 175.269 176.000 0.083 0.000 0.877 92 Q CA -0.322 55.485 55.803 0.007 0.000 1.011 92 Q CB 0.082 28.804 28.738 -0.027 0.000 1.118 92 Q HN 0.105 nan 8.270 nan 0.000 0.458 93 F N 1.001 120.950 119.950 -0.001 0.000 2.538 93 F HA 0.077 4.605 4.527 0.002 0.000 0.371 93 F C 0.808 176.641 175.800 0.055 0.000 1.087 93 F CA 0.177 58.206 58.000 0.048 0.000 1.250 93 F CB 0.261 39.331 39.000 0.117 0.000 1.110 93 F HN 0.222 nan 8.300 nan 0.000 0.570 94 R N 1.252 121.468 120.500 -0.473 0.000 3.953 94 R HA -0.206 4.135 4.340 0.002 0.000 0.340 94 R C -0.668 175.526 176.300 -0.177 0.000 1.195 94 R CA 0.849 56.682 56.100 -0.446 0.000 0.929 94 R CB -1.326 28.590 30.300 -0.638 0.000 1.402 94 R HN 0.599 nan 8.270 nan 0.000 0.540 95 Q N 0.624 120.369 119.800 -0.092 0.000 2.256 95 Q HA 0.253 4.595 4.340 0.002 0.000 0.257 95 Q C -0.247 175.735 176.000 -0.029 0.000 0.936 95 Q CA -1.010 54.766 55.803 -0.045 0.000 0.903 95 Q CB 1.442 30.167 28.738 -0.022 0.000 1.263 95 Q HN 0.132 nan 8.270 nan 0.000 0.440 96 L N 1.907 123.118 121.223 -0.020 0.000 2.615 96 L HA 0.191 4.532 4.340 0.002 0.000 0.271 96 L C 1.062 177.929 176.870 -0.006 0.000 1.183 96 L CA 2.083 56.917 54.840 -0.010 0.000 0.933 96 L CB -0.324 41.732 42.059 -0.006 0.000 1.199 96 L HN 0.939 nan 8.230 nan 0.000 0.487 97 G N 2.003 110.802 108.800 -0.001 0.000 2.238 97 G HA2 -0.258 3.704 3.960 0.002 0.000 0.217 97 G HA3 -0.258 3.704 3.960 0.002 0.000 0.217 97 G C 0.334 175.233 174.900 -0.002 0.000 0.996 97 G CA 0.210 45.310 45.100 0.000 0.000 0.632 97 G HN 1.098 nan 8.290 nan 0.000 0.503 98 S N -0.177 115.520 115.700 -0.005 0.000 2.608 98 S HA 0.551 5.022 4.470 0.002 0.000 0.261 98 S C 1.076 175.672 174.600 -0.007 0.000 1.314 98 S CA 0.401 58.595 58.200 -0.011 0.000 0.992 98 S CB 1.149 64.342 63.200 -0.012 0.000 0.935 98 S HN 0.436 nan 8.310 nan 0.000 0.564 99 R N -0.065 120.418 120.500 -0.027 0.000 2.310 99 R HA 0.122 4.463 4.340 0.002 0.000 0.202 99 R C 0.174 176.415 176.300 -0.099 0.000 0.933 99 R CA 0.592 56.670 56.100 -0.036 0.000 1.054 99 R CB -0.144 30.129 30.300 -0.045 0.000 0.985 99 R HN 0.832 nan 8.270 nan 0.000 0.489 100 T N -0.063 114.435 114.554 -0.093 0.000 3.377 100 T HA 0.278 4.629 4.350 0.002 0.000 0.270 100 T C -2.442 172.371 174.700 0.187 0.000 1.586 100 T CA -1.945 60.066 62.100 -0.148 0.000 1.487 100 T CB 0.749 69.531 68.868 -0.143 0.000 0.994 100 T HN -0.091 nan 8.240 nan 0.000 0.689 101 P HA 0.150 nan 4.420 nan 0.000 0.270 101 P C 1.328 178.740 177.300 0.186 0.000 1.223 101 P CA -0.063 63.130 63.100 0.155 0.000 0.785 101 P CB 0.562 32.358 31.700 0.161 0.000 0.923 102 G N 0.002 108.779 108.800 -0.039 0.000 2.586 102 G HA2 -0.121 3.840 3.960 0.002 0.000 0.215 102 G HA3 -0.121 3.840 3.960 0.002 0.000 0.215 102 G C 0.038 174.787 174.900 -0.252 0.000 1.128 102 G CA 0.793 45.802 45.100 -0.152 0.000 0.774 102 G HN 0.630 nan 8.290 nan 0.000 0.543 103 H N -0.963 118.218 119.070 0.185 0.000 2.954 103 H HA 0.351 4.908 4.556 0.002 0.000 0.361 103 H C -2.500 172.920 175.328 0.154 0.000 1.122 103 H CA -1.362 54.771 56.048 0.143 0.000 1.217 103 H CB 2.766 32.597 29.762 0.115 0.000 1.776 103 H HN -0.098 nan 8.280 nan 0.000 0.533 104 P HA 0.041 nan 4.420 nan 0.000 0.269 104 P C -0.643 176.789 177.300 0.220 0.000 1.209 104 P CA -0.025 63.185 63.100 0.183 0.000 0.776 104 P CB 1.338 33.089 31.700 0.085 0.000 0.876 105 E N 1.356 121.700 120.200 0.241 0.000 2.260 105 E HA 0.138 4.490 4.350 0.002 0.000 0.266 105 E C 0.351 177.109 176.600 0.264 0.000 0.887 105 E CA -0.642 55.898 56.400 0.233 0.000 0.777 105 E CB 0.749 30.569 29.700 0.201 0.000 1.205 105 E HN 0.192 nan 8.360 nan 0.000 0.414 106 F N 4.108 124.119 119.950 0.102 0.000 2.076 106 F HA -0.354 4.174 4.527 0.002 0.000 0.294 106 F C 1.844 177.696 175.800 0.088 0.000 1.078 106 F CA 2.675 60.735 58.000 0.099 0.000 1.247 106 F CB 0.023 39.063 39.000 0.066 0.000 0.984 106 F HN 0.714 nan 8.300 nan 0.000 0.491 107 E N 0.079 120.286 120.200 0.012 0.000 2.171 107 E HA -0.230 4.121 4.350 0.002 0.000 0.197 107 E C 0.808 177.374 176.600 -0.057 0.000 0.997 107 E CA 0.603 56.941 56.400 -0.103 0.000 0.810 107 E CB -0.342 29.358 29.700 -0.001 0.000 0.738 107 E HN 0.294 nan 8.360 nan 0.000 0.467 108 L N 1.313 122.558 121.223 0.036 0.000 2.452 108 L HA 0.203 4.544 4.340 0.002 0.000 0.267 108 L C -2.389 174.510 176.870 0.049 0.000 1.188 108 L CA -1.650 53.225 54.840 0.059 0.000 0.821 108 L CB 0.718 42.850 42.059 0.122 0.000 1.102 108 L HN -0.166 nan 8.230 nan 0.000 0.470 109 P HA 0.331 nan 4.420 nan 0.000 0.276 109 P C 0.286 177.674 177.300 0.147 0.000 1.230 109 P CA 0.626 63.794 63.100 0.113 0.000 0.776 109 P CB 1.077 32.864 31.700 0.145 0.000 0.888 110 G N 1.409 110.278 108.800 0.115 0.000 2.284 110 G HA2 -0.207 3.754 3.960 0.002 0.000 0.230 110 G HA3 -0.207 3.754 3.960 0.002 0.000 0.230 110 G C -0.089 174.823 174.900 0.020 0.000 1.021 110 G CA -0.165 44.881 45.100 -0.089 0.000 0.619 110 G HN 0.517 nan 8.290 nan 0.000 0.510 111 V N 2.528 122.505 119.914 0.105 0.000 2.368 111 V HA 0.388 4.509 4.120 0.002 0.000 0.266 111 V C 1.264 177.479 176.094 0.202 0.000 1.045 111 V CA -0.185 62.214 62.300 0.165 0.000 0.899 111 V CB 1.502 33.446 31.823 0.202 0.000 1.006 111 V HN 0.332 nan 8.190 nan 0.000 0.470 112 E N 3.335 123.662 120.200 0.213 0.000 2.158 112 E HA 0.007 4.358 4.350 0.002 0.000 0.191 112 E C 0.374 177.226 176.600 0.420 0.000 0.982 112 E CA 0.982 57.545 56.400 0.272 0.000 0.823 112 E CB 0.577 30.366 29.700 0.148 0.000 0.766 112 E HN 0.694 nan 8.360 nan 0.000 0.468 113 V N -2.153 117.950 119.914 0.315 0.000 3.242 113 V HA 0.343 4.464 4.120 0.002 0.000 0.298 113 V C -0.241 175.984 176.094 0.218 0.000 1.352 113 V CA -1.088 61.349 62.300 0.228 0.000 1.052 113 V CB 1.421 33.272 31.823 0.047 0.000 1.101 113 V HN 0.066 nan 8.190 nan 0.000 0.446 114 T N 0.287 114.957 114.554 0.193 0.000 2.869 114 T HA 0.756 5.107 4.350 0.002 0.000 0.295 114 T C 0.056 174.831 174.700 0.125 0.000 0.987 114 T CA 0.431 62.636 62.100 0.175 0.000 1.109 114 T CB 0.956 69.922 68.868 0.163 0.000 0.932 114 T HN 1.780 nan 8.240 nan 0.000 0.518 115 T N -0.628 114.001 114.554 0.125 0.000 2.883 115 T HA 0.812 5.163 4.350 0.002 0.000 0.296 115 T C 0.731 175.514 174.700 0.138 0.000 1.117 115 T CA -0.322 61.837 62.100 0.098 0.000 1.006 115 T CB 1.567 70.474 68.868 0.065 0.000 1.191 115 T HN 1.375 nan 8.240 nan 0.000 0.508 116 G N 0.313 109.167 108.800 0.091 0.000 3.382 116 G HA2 0.076 4.037 3.960 0.002 0.000 0.214 116 G HA3 0.076 4.037 3.960 0.002 0.000 0.214 116 G C -2.675 172.177 174.900 -0.079 0.000 1.025 116 G CA -0.581 44.526 45.100 0.010 0.000 0.869 116 G HN 0.822 nan 8.290 nan 0.000 0.458 117 P HA 0.540 nan 4.420 nan 0.000 0.276 117 P C 0.136 177.445 177.300 0.015 0.000 1.235 117 P CA -0.152 62.944 63.100 -0.008 0.000 0.772 117 P CB 1.013 32.722 31.700 0.016 0.000 0.871 118 L N 2.267 123.496 121.223 0.011 0.000 2.349 118 L HA 0.380 4.722 4.340 0.002 0.000 0.275 118 L C 1.593 178.451 176.870 -0.020 0.000 1.115 118 L CA 0.385 55.230 54.840 0.008 0.000 0.820 118 L CB 0.205 42.265 42.059 0.001 0.000 1.135 118 L HN 0.796 nan 8.230 nan 0.000 0.445 119 G N 1.213 109.998 108.800 -0.025 0.000 2.195 119 G HA2 -0.239 3.722 3.960 0.002 0.000 0.246 119 G HA3 -0.239 3.722 3.960 0.002 0.000 0.246 119 G C 0.907 175.768 174.900 -0.065 0.000 0.984 119 G CA -0.026 45.041 45.100 -0.055 0.000 0.633 119 G HN 0.578 nan 8.290 nan 0.000 0.525 120 Q N 0.290 120.066 119.800 -0.039 0.000 2.062 120 Q HA 0.053 4.394 4.340 0.002 0.000 0.196 120 Q C 2.772 178.763 176.000 -0.015 0.000 0.967 120 Q CA 1.911 57.700 55.803 -0.024 0.000 0.832 120 Q CB -0.836 27.913 28.738 0.018 0.000 0.899 120 Q HN 0.626 nan 8.270 nan 0.000 0.442 121 G N 1.358 110.155 108.800 -0.006 0.000 2.418 121 G HA2 -0.241 3.721 3.960 0.002 0.000 0.217 121 G HA3 -0.241 3.721 3.960 0.002 0.000 0.217 121 G C 1.542 176.434 174.900 -0.014 0.000 1.158 121 G CA 0.838 45.929 45.100 -0.015 0.000 0.771 121 G HN 0.356 nan 8.290 nan 0.000 0.545 122 I N 0.910 121.482 120.570 0.003 0.000 2.226 122 I HA -0.100 4.071 4.170 0.002 0.000 0.245 122 I C 2.664 178.801 176.117 0.034 0.000 1.100 122 I CA 2.004 63.326 61.300 0.037 0.000 1.374 122 I CB -0.206 37.824 38.000 0.049 0.000 1.057 122 I HN 0.076 nan 8.210 nan 0.000 0.413 123 S N 0.639 116.338 115.700 -0.001 0.000 2.423 123 S HA -0.114 4.358 4.470 0.002 0.000 0.231 123 S C 1.688 176.270 174.600 -0.030 0.000 1.014 123 S CA 1.517 59.709 58.200 -0.014 0.000 0.965 123 S CB -0.845 62.325 63.200 -0.052 0.000 0.785 123 S HN 0.616 nan 8.310 nan 0.000 0.495 124 N N 1.976 120.651 118.700 -0.043 0.000 2.084 124 N HA -0.059 4.682 4.740 0.002 0.000 0.190 124 N C 2.036 177.505 175.510 -0.068 0.000 1.030 124 N CA 0.992 53.997 53.050 -0.075 0.000 0.849 124 N CB -0.334 38.102 38.487 -0.086 0.000 1.012 124 N HN 0.390 nan 8.380 nan 0.000 0.423 125 A N 0.889 123.688 122.820 -0.036 0.000 1.997 125 A HA -0.174 4.147 4.320 0.002 0.000 0.221 125 A C 2.358 179.915 177.584 -0.045 0.000 1.172 125 A CA 1.439 53.461 52.037 -0.025 0.000 0.645 125 A CB -0.895 18.116 19.000 0.017 0.000 0.813 125 A HN 0.147 nan 8.150 nan 0.000 0.454 126 V N -0.506 119.389 119.914 -0.032 0.000 2.358 126 V HA -0.137 3.984 4.120 0.002 0.000 0.246 126 V C 2.800 178.819 176.094 -0.125 0.000 1.047 126 V CA 1.888 64.156 62.300 -0.052 0.000 1.035 126 V CB -1.321 30.503 31.823 0.002 0.000 0.658 126 V HN 0.624 nan 8.190 nan 0.000 0.452 127 G N -0.781 107.937 108.800 -0.135 0.000 2.421 127 G HA2 -0.273 3.688 3.960 0.002 0.000 0.216 127 G HA3 -0.273 3.688 3.960 0.002 0.000 0.216 127 G C 1.649 176.375 174.900 -0.290 0.000 1.171 127 G CA 1.069 46.042 45.100 -0.211 0.000 0.775 127 G HN 0.398 nan 8.290 nan 0.000 0.543 128 M N 0.785 120.264 119.600 -0.202 0.000 2.108 128 M HA -0.047 4.434 4.480 0.002 0.000 0.261 128 M C 3.003 179.130 176.300 -0.288 0.000 1.066 128 M CA 1.544 56.745 55.300 -0.165 0.000 1.107 128 M CB -0.182 32.410 32.600 -0.014 0.000 1.356 128 M HN 0.322 nan 8.290 nan 0.000 0.406 129 A N -0.247 122.429 122.820 -0.240 0.000 1.969 129 A HA -0.132 4.189 4.320 0.002 0.000 0.218 129 A C 2.054 179.435 177.584 -0.338 0.000 1.169 129 A CA 1.386 53.263 52.037 -0.266 0.000 0.635 129 A CB -0.528 18.351 19.000 -0.201 0.000 0.810 129 A HN 0.461 nan 8.150 nan 0.000 0.445 130 M N -0.619 118.763 119.600 -0.363 0.000 2.077 130 M HA -0.083 4.398 4.480 0.002 0.000 0.261 130 M C 2.556 178.469 176.300 -0.645 0.000 1.070 130 M CA 1.453 56.496 55.300 -0.429 0.000 1.125 130 M CB -0.378 31.879 32.600 -0.571 0.000 1.339 130 M HN 0.426 nan 8.290 nan 0.000 0.409 131 A N -0.252 122.056 122.820 -0.853 0.000 1.940 131 A HA -0.219 4.102 4.320 0.002 0.000 0.219 131 A C 2.141 179.007 177.584 -1.197 0.000 1.176 131 A CA 1.613 52.894 52.037 -1.260 0.000 0.631 131 A CB -0.758 17.269 19.000 -1.623 0.000 0.814 131 A HN 0.515 nan 8.150 nan 0.000 0.446 132 Q N 0.096 119.312 119.800 -0.975 0.000 1.993 132 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 132 Q C 2.319 178.116 176.000 -0.340 0.000 0.984 132 Q CA 2.177 57.655 55.803 -0.543 0.000 0.837 132 Q CB -0.781 27.773 28.738 -0.306 0.000 0.902 132 Q HN 0.525 nan 8.270 nan 0.000 0.423 133 A N 2.079 124.689 122.820 -0.350 0.000 1.896 133 A HA -0.301 4.020 4.320 0.002 0.000 0.220 133 A C 2.074 179.589 177.584 -0.115 0.000 1.206 133 A CA 2.187 54.019 52.037 -0.341 0.000 0.647 133 A CB -1.321 17.386 19.000 -0.488 0.000 0.828 133 A HN 0.716 nan 8.150 nan 0.000 0.455 134 N N -0.554 118.158 118.700 0.021 0.000 2.058 134 N HA -0.170 4.571 4.740 0.002 0.000 0.191 134 N C 1.874 177.436 175.510 0.086 0.000 1.037 134 N CA 1.821 54.965 53.050 0.156 0.000 0.848 134 N CB -0.233 38.276 38.487 0.037 0.000 1.021 134 N HN 0.399 nan 8.380 nan 0.000 0.422 135 L N 1.293 122.575 121.223 0.099 0.000 2.083 135 L HA -0.078 4.263 4.340 0.002 0.000 0.209 135 L C 2.452 179.392 176.870 0.116 0.000 1.083 135 L CA 1.755 56.713 54.840 0.196 0.000 0.752 135 L CB -0.492 41.757 42.059 0.316 0.000 0.899 135 L HN 0.222 nan 8.230 nan 0.000 0.433 136 A N -0.789 122.052 122.820 0.036 0.000 1.930 136 A HA -0.063 4.258 4.320 0.002 0.000 0.217 136 A C 2.375 179.956 177.584 -0.005 0.000 1.175 136 A CA 1.438 53.481 52.037 0.012 0.000 0.627 136 A CB -0.935 18.034 19.000 -0.052 0.000 0.815 136 A HN 0.512 nan 8.150 nan 0.000 0.443 137 A N -1.096 121.716 122.820 -0.013 0.000 2.066 137 A HA 0.040 4.361 4.320 0.002 0.000 0.218 137 A C 2.181 179.723 177.584 -0.071 0.000 1.157 137 A CA 1.978 54.009 52.037 -0.009 0.000 0.670 137 A CB -0.733 18.295 19.000 0.046 0.000 0.804 137 A HN 0.433 nan 8.150 nan 0.000 0.453 138 T N -1.712 112.737 114.554 -0.174 0.000 2.814 138 T HA 0.006 4.357 4.350 0.002 0.000 0.254 138 T C 1.419 175.818 174.700 -0.501 0.000 1.037 138 T CA 1.454 63.286 62.100 -0.447 0.000 1.143 138 T CB -0.314 68.075 68.868 -0.798 0.000 0.866 138 T HN 0.546 nan 8.240 nan 0.000 0.431 139 Y N 0.705 121.014 120.300 0.014 0.000 2.481 139 Y HA 0.389 4.940 4.550 0.002 0.000 0.258 139 Y C 0.717 176.582 175.900 -0.058 0.000 1.103 139 Y CA -1.035 57.059 58.100 -0.009 0.000 1.287 139 Y CB -0.207 38.201 38.460 -0.087 0.000 1.108 139 Y HN 0.033 nan 8.280 nan 0.000 0.529 140 N N 1.979 120.715 118.700 0.059 0.000 2.513 140 N HA 0.108 4.849 4.740 0.002 0.000 0.268 140 N C -0.243 175.296 175.510 0.049 0.000 1.180 140 N CA 0.218 53.299 53.050 0.052 0.000 0.948 140 N CB 0.657 39.172 38.487 0.048 0.000 1.083 140 N HN -0.023 nan 8.380 nan 0.000 0.455 141 K N 1.663 122.123 120.400 0.101 0.000 2.328 141 K HA 0.500 4.821 4.320 0.002 0.000 0.246 141 K C -2.555 174.163 176.600 0.196 0.000 0.955 141 K CA -1.919 54.403 56.287 0.058 0.000 0.817 141 K CB 1.520 33.846 32.500 -0.290 0.000 1.208 141 K HN 0.299 nan 8.250 nan 0.000 0.432 142 P HA 0.015 nan 4.420 nan 0.000 0.261 142 P C 0.504 177.909 177.300 0.176 0.000 1.203 142 P CA 0.715 63.904 63.100 0.149 0.000 0.767 142 P CB 0.107 31.881 31.700 0.123 0.000 0.785 143 G N 2.201 111.018 108.800 0.028 0.000 2.159 143 G HA2 -0.228 3.733 3.960 0.002 0.000 0.227 143 G HA3 -0.228 3.733 3.960 0.002 0.000 0.227 143 G C -0.182 174.392 174.900 -0.544 0.000 0.986 143 G CA -0.533 44.430 45.100 -0.229 0.000 0.651 143 G HN 0.429 nan 8.290 nan 0.000 0.523 144 F N 1.362 121.393 119.950 0.135 0.000 2.872 144 F HA 0.387 4.915 4.527 0.002 0.000 0.363 144 F C 0.376 176.198 175.800 0.037 0.000 1.357 144 F CA -0.620 57.456 58.000 0.127 0.000 1.174 144 F CB 1.216 40.399 39.000 0.306 0.000 1.860 144 F HN -0.060 nan 8.300 nan 0.000 0.615 145 T N 3.184 117.813 114.554 0.125 0.000 3.176 145 T HA 0.236 4.587 4.350 0.002 0.000 0.301 145 T C 1.518 176.292 174.700 0.124 0.000 1.115 145 T CA 0.114 62.271 62.100 0.096 0.000 1.027 145 T CB 0.073 68.982 68.868 0.068 0.000 1.063 145 T HN 0.429 nan 8.240 nan 0.000 0.669 146 L N 1.306 122.590 121.223 0.102 0.000 2.418 146 L HA 0.188 4.529 4.340 0.002 0.000 0.218 146 L C 1.346 178.389 176.870 0.288 0.000 1.125 146 L CA 0.422 55.370 54.840 0.180 0.000 0.835 146 L CB 0.315 42.341 42.059 -0.055 0.000 0.953 146 L HN 0.396 nan 8.230 nan 0.000 0.454 147 S N 0.083 115.858 115.700 0.125 0.000 2.672 147 S HA 0.365 4.836 4.470 0.002 0.000 0.291 147 S C -0.861 173.729 174.600 -0.017 0.000 1.145 147 S CA -0.681 57.549 58.200 0.049 0.000 1.013 147 S CB 0.857 64.096 63.200 0.064 0.000 1.017 147 S HN 0.381 nan 8.310 nan 0.000 0.487 148 D N 2.545 122.898 120.400 -0.079 0.000 2.755 148 D HA 0.033 4.675 4.640 0.002 0.000 0.293 148 D C -0.164 175.974 176.300 -0.270 0.000 1.642 148 D CA -0.397 53.515 54.000 -0.146 0.000 0.825 148 D CB -0.822 39.939 40.800 -0.066 0.000 1.303 148 D HN 0.520 nan 8.370 nan 0.000 0.434 149 N N 0.356 118.891 118.700 -0.275 0.000 2.445 149 N HA 0.132 4.873 4.740 0.002 0.000 0.264 149 N C -0.729 174.482 175.510 -0.497 0.000 1.227 149 N CA -0.007 52.853 53.050 -0.317 0.000 0.963 149 N CB 0.997 39.331 38.487 -0.256 0.000 1.188 149 N HN -0.060 nan 8.380 nan 0.000 0.491 150 Y N -0.772 119.381 120.300 -0.244 0.000 2.403 150 Y HA 0.293 4.844 4.550 0.002 0.000 0.323 150 Y C 0.489 176.120 175.900 -0.448 0.000 1.226 150 Y CA -0.376 57.474 58.100 -0.418 0.000 1.235 150 Y CB 1.595 39.614 38.460 -0.734 0.000 1.248 150 Y HN 0.387 nan 8.280 nan 0.000 0.489 151 T N 2.535 116.911 114.554 -0.296 0.000 2.864 151 T HA 0.381 4.732 4.350 0.002 0.000 0.310 151 T C -1.361 173.243 174.700 -0.161 0.000 1.040 151 T CA -0.668 61.326 62.100 -0.177 0.000 0.977 151 T CB -0.422 68.380 68.868 -0.110 0.000 0.976 151 T HN 0.253 nan 8.240 nan 0.000 0.459 152 Y N 1.623 122.001 120.300 0.131 0.000 2.361 152 Y HA 0.644 5.195 4.550 0.002 0.000 0.332 152 Y C 0.268 176.217 175.900 0.081 0.000 1.101 152 Y CA -1.105 57.102 58.100 0.178 0.000 1.137 152 Y CB 1.165 39.788 38.460 0.272 0.000 1.207 152 Y HN 0.322 nan 8.280 nan 0.000 0.463 153 V N 2.430 122.508 119.914 0.274 0.000 2.823 153 V HA 0.483 4.604 4.120 0.002 0.000 0.312 153 V C -1.060 175.220 176.094 0.310 0.000 1.072 153 V CA -1.137 61.214 62.300 0.085 0.000 0.937 153 V CB 2.157 34.055 31.823 0.125 0.000 1.013 153 V HN 0.411 nan 8.190 nan 0.000 0.430 154 F N 4.396 124.293 119.950 -0.089 0.000 2.467 154 F HA 0.857 5.385 4.527 0.002 0.000 0.336 154 F C -0.098 175.708 175.800 0.010 0.000 1.123 154 F CA -1.397 56.624 58.000 0.034 0.000 0.964 154 F CB 1.713 40.754 39.000 0.068 0.000 1.136 154 F HN 0.521 nan 8.300 nan 0.000 0.447 155 L N 0.803 122.155 121.223 0.216 0.000 2.415 155 L HA 1.098 5.439 4.340 0.002 0.000 0.256 155 L C -0.338 176.648 176.870 0.193 0.000 1.010 155 L CA -0.959 53.969 54.840 0.147 0.000 0.826 155 L CB 1.922 44.034 42.059 0.087 0.000 1.405 155 L HN 0.589 nan 8.230 nan 0.000 0.410 156 G N 0.058 108.966 108.800 0.180 0.000 2.971 156 G HA2 0.412 4.373 3.960 0.002 0.000 0.235 156 G HA3 0.412 4.373 3.960 0.002 0.000 0.235 156 G C -0.560 174.491 174.900 0.252 0.000 1.351 156 G CA -0.001 45.256 45.100 0.263 0.000 1.039 156 G HN 0.788 nan 8.290 nan 0.000 0.563 157 D N -0.604 119.964 120.400 0.279 0.000 2.194 157 D HA 0.050 4.691 4.640 0.002 0.000 0.204 157 D C 2.342 178.521 176.300 -0.202 0.000 0.964 157 D CA 1.172 55.256 54.000 0.139 0.000 0.846 157 D CB 0.033 40.970 40.800 0.228 0.000 0.962 157 D HN 0.414 nan 8.370 nan 0.000 0.490 158 G N 0.134 108.882 108.800 -0.087 0.000 2.421 158 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 158 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 158 G C 1.529 176.353 174.900 -0.126 0.000 1.143 158 G CA 0.628 45.648 45.100 -0.133 0.000 0.784 158 G HN 0.345 nan 8.290 nan 0.000 0.541 159 C N 0.417 119.676 119.300 -0.068 0.000 2.446 159 C HA 0.228 4.689 4.460 0.002 0.000 0.279 159 C C 2.613 177.536 174.990 -0.111 0.000 1.366 159 C CA -0.076 58.904 59.018 -0.064 0.000 1.763 159 C CB -0.904 26.823 27.740 -0.023 0.000 1.929 159 C HN 0.360 nan 8.230 nan 0.000 0.509 160 L N 0.482 121.596 121.223 -0.182 0.000 2.478 160 L HA -0.081 4.260 4.340 0.002 0.000 0.223 160 L C 2.400 179.133 176.870 -0.229 0.000 1.140 160 L CA 1.125 55.854 54.840 -0.184 0.000 0.842 160 L CB -0.587 41.325 42.059 -0.244 0.000 0.953 160 L HN 0.506 nan 8.230 nan 0.000 0.452 161 Q N -0.704 118.864 119.800 -0.386 0.000 2.408 161 Q HA 0.046 4.387 4.340 0.002 0.000 0.205 161 Q C 0.052 175.964 176.000 -0.146 0.000 0.919 161 Q CA 0.085 55.681 55.803 -0.345 0.000 0.932 161 Q CB 0.683 29.137 28.738 -0.473 0.000 1.058 161 Q HN 0.309 nan 8.270 nan 0.000 0.517 162 E N -0.301 119.833 120.200 -0.111 0.000 2.283 162 E HA 0.091 4.442 4.350 0.002 0.000 0.278 162 E C 0.706 177.276 176.600 -0.049 0.000 1.027 162 E CA -0.076 56.282 56.400 -0.070 0.000 0.843 162 E CB 1.475 31.131 29.700 -0.073 0.000 1.062 162 E HN 0.254 nan 8.360 nan 0.000 0.401 163 G N 3.574 112.355 108.800 -0.032 0.000 2.442 163 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 163 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 163 G C 1.403 176.277 174.900 -0.043 0.000 1.141 163 G CA 0.333 45.423 45.100 -0.016 0.000 0.763 163 G HN 0.625 nan 8.290 nan 0.000 0.554 164 I N 1.590 122.097 120.570 -0.104 0.000 2.264 164 I HA -0.242 3.929 4.170 0.002 0.000 0.248 164 I C 2.888 178.932 176.117 -0.121 0.000 1.111 164 I CA 2.005 63.198 61.300 -0.179 0.000 1.382 164 I CB -0.025 37.700 38.000 -0.458 0.000 1.060 164 I HN 0.335 nan 8.210 nan 0.000 0.418 165 S N -0.630 115.016 115.700 -0.091 0.000 2.436 165 S HA -0.053 4.418 4.470 0.002 0.000 0.228 165 S C 1.916 176.468 174.600 -0.079 0.000 1.014 165 S CA 0.888 59.053 58.200 -0.059 0.000 0.950 165 S CB -0.200 62.982 63.200 -0.029 0.000 0.784 165 S HN 0.449 nan 8.310 nan 0.000 0.504 166 S N 2.293 117.953 115.700 -0.066 0.000 2.355 166 S HA -0.065 4.406 4.470 0.002 0.000 0.222 166 S C 1.845 176.327 174.600 -0.197 0.000 1.031 166 S CA 1.144 59.288 58.200 -0.092 0.000 0.993 166 S CB -0.396 62.817 63.200 0.022 0.000 0.859 166 S HN 0.625 nan 8.310 nan 0.000 0.453 167 E N 1.622 121.758 120.200 -0.106 0.000 2.033 167 E HA -0.208 4.143 4.350 0.002 0.000 0.199 167 E C 2.443 178.976 176.600 -0.110 0.000 1.011 167 E CA 1.244 57.591 56.400 -0.088 0.000 0.815 167 E CB -0.372 29.306 29.700 -0.037 0.000 0.755 167 E HN 0.505 nan 8.360 nan 0.000 0.451 168 A N 1.041 123.810 122.820 -0.085 0.000 1.917 168 A HA -0.230 4.091 4.320 0.002 0.000 0.219 168 A C 2.374 179.929 177.584 -0.049 0.000 1.182 168 A CA 2.029 54.040 52.037 -0.043 0.000 0.633 168 A CB -0.579 18.415 19.000 -0.010 0.000 0.819 168 A HN 0.153 nan 8.150 nan 0.000 0.448 169 S N -0.627 114.967 115.700 -0.175 0.000 2.382 169 S HA -0.130 4.341 4.470 0.002 0.000 0.228 169 S C 2.293 176.596 174.600 -0.495 0.000 1.027 169 S CA 1.312 59.363 58.200 -0.249 0.000 0.991 169 S CB -0.359 62.333 63.200 -0.848 0.000 0.823 169 S HN 0.683 nan 8.310 nan 0.000 0.469 170 S N 1.180 116.401 115.700 -0.798 0.000 2.356 170 S HA -0.072 4.400 4.470 0.002 0.000 0.223 170 S C 1.823 176.347 174.600 -0.127 0.000 1.032 170 S CA 0.989 58.885 58.200 -0.507 0.000 1.005 170 S CB -0.402 62.612 63.200 -0.311 0.000 0.867 170 S HN 0.339 nan 8.310 nan 0.000 0.449 171 L N 1.704 122.884 121.223 -0.073 0.000 2.093 171 L HA 0.219 4.560 4.340 0.002 0.000 0.208 171 L C 2.447 179.338 176.870 0.036 0.000 1.085 171 L CA 1.960 56.810 54.840 0.017 0.000 0.755 171 L CB -1.330 40.742 42.059 0.021 0.000 0.904 171 L HN 0.329 nan 8.230 nan 0.000 0.435 172 A N -0.845 121.996 122.820 0.034 0.000 1.969 172 A HA -0.001 4.320 4.320 0.002 0.000 0.218 172 A C 2.302 179.821 177.584 -0.108 0.000 1.169 172 A CA 1.318 53.345 52.037 -0.017 0.000 0.635 172 A CB -1.312 17.711 19.000 0.038 0.000 0.810 172 A HN 0.497 nan 8.150 nan 0.000 0.445 173 G N -1.077 107.734 108.800 0.017 0.000 2.404 173 G HA2 -0.258 3.703 3.960 0.002 0.000 0.215 173 G HA3 -0.258 3.703 3.960 0.002 0.000 0.215 173 G C 1.492 176.397 174.900 0.009 0.000 1.174 173 G CA 1.326 46.441 45.100 0.024 0.000 0.780 173 G HN 0.713 nan 8.290 nan 0.000 0.537 174 H N 0.754 119.814 119.070 -0.016 0.000 2.319 174 H HA 0.040 4.597 4.556 0.002 0.000 0.297 174 H C 2.310 177.600 175.328 -0.063 0.000 1.097 174 H CA 1.486 57.511 56.048 -0.037 0.000 1.285 174 H CB -0.376 29.358 29.762 -0.047 0.000 1.368 174 H HN 0.263 nan 8.280 nan 0.000 0.495 175 L N 0.102 121.166 121.223 -0.265 0.000 2.552 175 L HA -0.007 4.334 4.340 0.002 0.000 0.227 175 L C 0.634 177.419 176.870 -0.142 0.000 1.146 175 L CA 0.699 55.388 54.840 -0.251 0.000 0.858 175 L CB -0.153 41.885 42.059 -0.036 0.000 0.969 175 L HN 0.300 nan 8.230 nan 0.000 0.451 176 K N 0.472 120.778 120.400 -0.157 0.000 3.125 176 K HA -0.170 4.151 4.320 0.002 0.000 0.268 176 K C -0.244 176.291 176.600 -0.109 0.000 1.078 176 K CA 0.240 56.450 56.287 -0.128 0.000 0.775 176 K CB -1.859 30.577 32.500 -0.107 0.000 1.253 176 K HN 0.292 nan 8.250 nan 0.000 0.486 177 L N 0.650 121.762 121.223 -0.185 0.000 2.391 177 L HA 0.064 4.405 4.340 0.002 0.000 0.249 177 L C 1.974 178.698 176.870 -0.243 0.000 1.308 177 L CA 0.171 54.882 54.840 -0.215 0.000 1.209 177 L CB 0.016 41.944 42.059 -0.220 0.000 1.401 177 L HN 0.445 nan 8.230 nan 0.000 0.416 178 G N 1.311 110.004 108.800 -0.179 0.000 2.485 178 G HA2 -0.291 3.670 3.960 0.002 0.000 0.221 178 G HA3 -0.291 3.670 3.960 0.002 0.000 0.221 178 G C 1.190 176.047 174.900 -0.071 0.000 1.115 178 G CA 0.514 45.540 45.100 -0.123 0.000 0.751 178 G HN 0.514 nan 8.290 nan 0.000 0.567 179 N N -0.658 117.965 118.700 -0.129 0.000 2.461 179 N HA 0.113 4.854 4.740 0.002 0.000 0.188 179 N C 0.117 175.593 175.510 -0.056 0.000 1.134 179 N CA -0.081 52.904 53.050 -0.108 0.000 0.878 179 N CB 0.147 38.358 38.487 -0.461 0.000 0.972 179 N HN 0.324 nan 8.380 nan 0.000 0.456 180 L N 1.244 122.396 121.223 -0.118 0.000 2.264 180 L HA 0.470 4.811 4.340 0.002 0.000 0.287 180 L C -0.979 175.879 176.870 -0.021 0.000 1.039 180 L CA -0.195 54.583 54.840 -0.104 0.000 0.829 180 L CB 0.320 42.276 42.059 -0.172 0.000 1.211 180 L HN -0.050 nan 8.230 nan 0.000 0.427 181 I N 5.596 126.219 120.570 0.088 0.000 2.355 181 I HA 0.603 4.775 4.170 0.002 0.000 0.288 181 I C 0.086 176.409 176.117 0.344 0.000 0.999 181 I CA -0.535 60.905 61.300 0.233 0.000 1.163 181 I CB 1.594 39.775 38.000 0.302 0.000 1.316 181 I HN 0.749 nan 8.210 nan 0.000 0.454 182 A N 7.830 130.883 122.820 0.388 0.000 2.324 182 A HA 0.871 5.192 4.320 0.002 0.000 0.330 182 A C -0.619 177.138 177.584 0.287 0.000 1.165 182 A CA -0.477 51.774 52.037 0.357 0.000 0.813 182 A CB 0.857 20.087 19.000 0.383 0.000 1.197 182 A HN 0.701 nan 8.150 nan 0.000 0.484 183 I N 2.481 123.216 120.570 0.275 0.000 2.439 183 I HA 0.185 4.356 4.170 0.002 0.000 0.283 183 I C -1.246 174.944 176.117 0.123 0.000 1.023 183 I CA -0.527 60.874 61.300 0.168 0.000 1.100 183 I CB 1.490 39.568 38.000 0.129 0.000 1.238 183 I HN 0.714 nan 8.210 nan 0.000 0.445 184 Y N 5.966 126.235 120.300 -0.051 0.000 2.365 184 Y HA 0.259 4.810 4.550 0.002 0.000 0.340 184 Y C -0.029 175.825 175.900 -0.076 0.000 1.016 184 Y CA -1.242 56.820 58.100 -0.064 0.000 1.196 184 Y CB 0.816 39.225 38.460 -0.085 0.000 1.167 184 Y HN 0.513 nan 8.280 nan 0.000 0.509 185 D N 4.683 125.036 120.400 -0.078 0.000 2.435 185 D HA 0.034 4.675 4.640 0.002 0.000 0.230 185 D C -0.903 175.141 176.300 -0.426 0.000 1.215 185 D CA 0.008 53.870 54.000 -0.231 0.000 0.947 185 D CB -0.121 40.624 40.800 -0.092 0.000 1.048 185 D HN 0.522 nan 8.370 nan 0.000 0.512 186 D N 2.679 122.692 120.400 -0.645 0.000 2.619 186 D HA -0.005 4.636 4.640 0.002 0.000 0.224 186 D C 0.521 176.682 176.300 -0.232 0.000 1.133 186 D CA -0.342 53.280 54.000 -0.630 0.000 1.017 186 D CB -0.259 40.145 40.800 -0.661 0.000 1.077 186 D HN 0.331 nan 8.370 nan 0.000 0.503 187 N N 1.775 120.409 118.700 -0.109 0.000 2.322 187 N HA -0.037 4.704 4.740 0.002 0.000 0.194 187 N C 0.650 176.177 175.510 0.029 0.000 1.126 187 N CA -0.190 52.850 53.050 -0.017 0.000 0.845 187 N CB 0.199 38.706 38.487 0.034 0.000 0.976 187 N HN 0.056 nan 8.380 nan 0.000 0.475 188 K N -1.173 119.248 120.400 0.036 0.000 3.377 188 K HA -0.147 4.174 4.320 0.002 0.000 0.314 188 K C -0.374 176.272 176.600 0.077 0.000 1.246 188 K CA 1.098 57.422 56.287 0.062 0.000 0.961 188 K CB -0.822 31.698 32.500 0.033 0.000 1.233 188 K HN 0.364 nan 8.250 nan 0.000 0.428 189 I N 0.280 120.903 120.570 0.088 0.000 2.648 189 I HA 0.397 4.568 4.170 0.002 0.000 0.304 189 I C 1.058 177.221 176.117 0.077 0.000 1.009 189 I CA -0.195 61.155 61.300 0.083 0.000 1.114 189 I CB 1.765 39.834 38.000 0.115 0.000 1.293 189 I HN 0.300 nan 8.210 nan 0.000 0.449 190 T N 1.026 115.588 114.554 0.014 0.000 2.618 190 T HA 0.546 4.897 4.350 0.002 0.000 0.286 190 T C 1.212 175.805 174.700 -0.179 0.000 1.027 190 T CA -0.596 61.451 62.100 -0.088 0.000 1.063 190 T CB 0.905 69.733 68.868 -0.067 0.000 1.440 190 T HN 0.315 nan 8.240 nan 0.000 0.505 191 I N 0.756 121.147 120.570 -0.299 0.000 2.179 191 I HA -0.098 4.073 4.170 0.002 0.000 0.242 191 I C 1.937 178.073 176.117 0.031 0.000 1.088 191 I CA 1.643 62.810 61.300 -0.222 0.000 1.357 191 I CB -0.391 37.476 38.000 -0.222 0.000 1.051 191 I HN 0.621 nan 8.210 nan 0.000 0.409 192 D N 0.250 120.642 120.400 -0.013 0.000 2.224 192 D HA 0.075 4.716 4.640 0.002 0.000 0.205 192 D C 0.934 177.165 176.300 -0.116 0.000 0.965 192 D CA 1.281 55.279 54.000 -0.003 0.000 0.852 192 D CB 0.221 41.004 40.800 -0.029 0.000 0.947 192 D HN 0.513 nan 8.370 nan 0.000 0.494 193 G N -0.973 107.721 108.800 -0.175 0.000 2.491 193 G HA2 0.375 4.336 3.960 0.002 0.000 0.183 193 G HA3 0.375 4.336 3.960 0.002 0.000 0.183 193 G C -1.023 173.788 174.900 -0.147 0.000 1.221 193 G CA -0.205 44.665 45.100 -0.384 0.000 0.996 193 G HN 0.269 nan 8.290 nan 0.000 0.474 194 A N -0.547 122.201 122.820 -0.119 0.000 2.429 194 A HA 0.521 4.842 4.320 0.002 0.000 0.242 194 A C 1.830 179.422 177.584 0.012 0.000 1.088 194 A CA 1.607 53.626 52.037 -0.031 0.000 0.784 194 A CB -0.097 18.886 19.000 -0.027 0.000 1.038 194 A HN 1.899 nan 8.150 nan 0.000 0.501 195 T N -0.970 113.622 114.554 0.064 0.000 2.942 195 T HA -0.114 4.237 4.350 0.002 0.000 0.265 195 T C 1.772 176.535 174.700 0.104 0.000 1.062 195 T CA 1.292 63.474 62.100 0.136 0.000 1.139 195 T CB -0.780 68.231 68.868 0.239 0.000 0.883 195 T HN 0.955 nan 8.240 nan 0.000 0.468 196 S N 2.023 117.751 115.700 0.046 0.000 2.440 196 S HA -0.100 4.371 4.470 0.002 0.000 0.240 196 S C 1.795 176.408 174.600 0.023 0.000 1.014 196 S CA 0.747 58.959 58.200 0.020 0.000 0.980 196 S CB -0.837 62.363 63.200 0.000 0.000 0.775 196 S HN 0.327 nan 8.310 nan 0.000 0.499 197 I N 2.187 122.771 120.570 0.023 0.000 2.361 197 I HA -0.110 4.061 4.170 0.002 0.000 0.251 197 I C 2.288 178.425 176.117 0.032 0.000 1.133 197 I CA 1.342 62.651 61.300 0.014 0.000 1.413 197 I CB -0.323 37.674 38.000 -0.006 0.000 1.073 197 I HN 0.582 nan 8.210 nan 0.000 0.424 198 S N -2.437 113.304 115.700 0.069 0.000 3.113 198 S HA 0.182 4.654 4.470 0.002 0.000 0.265 198 S C 0.444 175.152 174.600 0.180 0.000 1.079 198 S CA -0.361 57.894 58.200 0.092 0.000 0.892 198 S CB -0.045 63.197 63.200 0.069 0.000 0.880 198 S HN 0.049 nan 8.310 nan 0.000 0.444 199 F N 5.119 125.070 119.950 0.002 0.000 2.334 199 F HA 0.524 5.052 4.527 0.002 0.000 0.365 199 F C -0.390 175.419 175.800 0.014 0.000 1.124 199 F CA -1.649 56.357 58.000 0.010 0.000 1.166 199 F CB 0.828 39.840 39.000 0.021 0.000 1.355 199 F HN 0.280 nan 8.300 nan 0.000 0.532 200 D N 1.857 122.180 120.400 -0.129 0.000 2.556 200 D HA 0.037 4.678 4.640 0.002 0.000 0.237 200 D C 0.158 176.311 176.300 -0.245 0.000 1.296 200 D CA -0.265 53.613 54.000 -0.203 0.000 0.807 200 D CB -0.722 40.030 40.800 -0.080 0.000 1.084 200 D HN 0.581 nan 8.370 nan 0.000 0.510 201 E N 0.187 120.202 120.200 -0.309 0.000 2.447 201 E HA -0.001 4.351 4.350 0.002 0.000 0.259 201 E C -0.321 176.149 176.600 -0.217 0.000 1.196 201 E CA -0.353 55.916 56.400 -0.220 0.000 0.995 201 E CB 0.497 30.097 29.700 -0.168 0.000 0.974 201 E HN -0.112 nan 8.360 nan 0.000 0.465 202 D N 1.309 121.635 120.400 -0.123 0.000 2.411 202 D HA 0.074 4.715 4.640 0.002 0.000 0.225 202 D C 0.662 176.927 176.300 -0.059 0.000 1.156 202 D CA -0.307 53.645 54.000 -0.080 0.000 0.874 202 D CB 1.454 42.225 40.800 -0.047 0.000 1.034 202 D HN 0.356 nan 8.370 nan 0.000 0.502 203 V N 4.108 123.990 119.914 -0.055 0.000 2.358 203 V HA -0.220 3.902 4.120 0.002 0.000 0.246 203 V C 2.492 178.616 176.094 0.051 0.000 1.047 203 V CA 1.973 64.269 62.300 -0.007 0.000 1.035 203 V CB -0.597 31.205 31.823 -0.036 0.000 0.658 203 V HN 0.650 nan 8.190 nan 0.000 0.452 204 A N -0.128 122.739 122.820 0.079 0.000 1.883 204 A HA -0.289 4.032 4.320 0.002 0.000 0.217 204 A C 2.375 180.016 177.584 0.096 0.000 1.186 204 A CA 2.313 54.428 52.037 0.129 0.000 0.624 204 A CB -0.527 18.629 19.000 0.260 0.000 0.822 204 A HN 0.486 nan 8.150 nan 0.000 0.444 205 K N -0.637 119.794 120.400 0.050 0.000 2.148 205 K HA -0.125 4.196 4.320 0.002 0.000 0.204 205 K C 2.307 178.868 176.600 -0.065 0.000 1.050 205 K CA 1.242 57.533 56.287 0.007 0.000 0.942 205 K CB -0.158 32.337 32.500 -0.007 0.000 0.724 205 K HN 0.467 nan 8.250 nan 0.000 0.446 206 R N -0.655 119.785 120.500 -0.099 0.000 2.066 206 R HA -0.144 4.197 4.340 0.002 0.000 0.232 206 R C 1.947 177.900 176.300 -0.578 0.000 1.131 206 R CA 1.484 57.410 56.100 -0.291 0.000 0.955 206 R CB -0.247 29.931 30.300 -0.203 0.000 0.851 206 R HN 0.191 nan 8.270 nan 0.000 0.432 207 Y N 1.013 121.067 120.300 -0.409 0.000 2.263 207 Y HA -0.089 4.463 4.550 0.002 0.000 0.292 207 Y C 2.147 178.024 175.900 -0.038 0.000 1.130 207 Y CA 1.463 59.379 58.100 -0.307 0.000 1.179 207 Y CB -0.008 38.317 38.460 -0.226 0.000 0.998 207 Y HN 0.190 nan 8.280 nan 0.000 0.532 208 E N -0.358 119.905 120.200 0.104 0.000 2.058 208 E HA -0.259 4.093 4.350 0.002 0.000 0.194 208 E C 2.374 179.004 176.600 0.049 0.000 0.997 208 E CA 1.040 57.508 56.400 0.113 0.000 0.801 208 E CB -0.311 29.436 29.700 0.079 0.000 0.746 208 E HN 0.445 nan 8.360 nan 0.000 0.450 209 A N 0.536 123.305 122.820 -0.084 0.000 2.032 209 A HA -0.209 4.112 4.320 0.002 0.000 0.221 209 A C 1.608 179.193 177.584 0.003 0.000 1.165 209 A CA 1.387 53.367 52.037 -0.095 0.000 0.645 209 A CB -0.635 18.240 19.000 -0.208 0.000 0.807 209 A HN 0.283 nan 8.150 nan 0.000 0.453 210 Y N -1.489 118.838 120.300 0.044 0.000 2.420 210 Y HA 0.311 4.862 4.550 0.002 0.000 0.292 210 Y C 2.048 178.059 175.900 0.184 0.000 1.119 210 Y CA 0.140 58.296 58.100 0.093 0.000 1.229 210 Y CB -0.396 38.115 38.460 0.086 0.000 1.026 210 Y HN 0.471 nan 8.280 nan 0.000 0.554 211 G N -2.548 106.459 108.800 0.346 0.000 2.154 211 G HA2 -0.210 3.751 3.960 0.002 0.000 0.186 211 G HA3 -0.210 3.751 3.960 0.002 0.000 0.186 211 G C -0.419 174.638 174.900 0.262 0.000 1.000 211 G CA -0.626 44.613 45.100 0.232 0.000 0.664 211 G HN 0.131 nan 8.290 nan 0.000 0.513 212 W N 1.111 122.498 121.300 0.146 0.000 2.303 212 W HA 0.630 5.291 4.660 0.002 0.000 0.334 212 W C 0.669 177.257 176.519 0.115 0.000 1.197 212 W CA -0.732 56.711 57.345 0.163 0.000 1.262 212 W CB 0.733 30.376 29.460 0.305 0.000 1.153 212 W HN 0.191 nan 8.180 nan 0.000 0.596 213 E N 1.443 121.812 120.200 0.282 0.000 2.289 213 E HA 0.364 4.715 4.350 0.002 0.000 0.278 213 E C -1.291 175.409 176.600 0.166 0.000 1.032 213 E CA -0.233 56.268 56.400 0.167 0.000 0.854 213 E CB 0.896 30.654 29.700 0.097 0.000 1.046 213 E HN 0.218 nan 8.360 nan 0.000 0.409 214 V N 6.361 126.302 119.914 0.045 0.000 2.448 214 V HA 0.382 4.503 4.120 0.002 0.000 0.295 214 V C 0.047 175.922 176.094 -0.365 0.000 1.025 214 V CA -0.671 61.559 62.300 -0.117 0.000 0.859 214 V CB 1.299 33.046 31.823 -0.127 0.000 0.988 214 V HN 0.653 nan 8.190 nan 0.000 0.431 215 L N 4.219 125.205 121.223 -0.393 0.000 2.303 215 L HA 0.713 5.054 4.340 0.002 0.000 0.266 215 L C -1.357 175.152 176.870 -0.601 0.000 1.011 215 L CA -0.869 53.730 54.840 -0.401 0.000 0.818 215 L CB 2.145 44.136 42.059 -0.114 0.000 1.326 215 L HN 0.506 nan 8.230 nan 0.000 0.435 216 Y N -0.328 119.992 120.300 0.033 0.000 2.457 216 Y HA 0.568 5.119 4.550 0.002 0.000 0.343 216 Y C -0.522 175.377 175.900 -0.002 0.000 0.994 216 Y CA -0.966 57.141 58.100 0.011 0.000 1.031 216 Y CB 2.124 40.587 38.460 0.005 0.000 1.246 216 Y HN 0.015 nan 8.280 nan 0.000 0.449 217 V N 2.661 122.650 119.914 0.124 0.000 2.444 217 V HA 0.254 4.375 4.120 0.002 0.000 0.294 217 V C 0.160 176.271 176.094 0.030 0.000 1.022 217 V CA -0.900 61.430 62.300 0.050 0.000 0.850 217 V CB 1.519 33.339 31.823 -0.005 0.000 0.992 217 V HN 0.902 nan 8.190 nan 0.000 0.426 218 E N 3.172 123.381 120.200 0.015 0.000 2.250 218 E HA -0.023 4.328 4.350 0.002 0.000 0.192 218 E C 0.839 177.416 176.600 -0.039 0.000 0.986 218 E CA 0.620 57.011 56.400 -0.016 0.000 0.849 218 E CB 0.044 29.732 29.700 -0.020 0.000 0.797 218 E HN 0.529 nan 8.360 nan 0.000 0.482 219 N N 0.589 119.262 118.700 -0.046 0.000 3.044 219 N HA 0.224 4.965 4.740 0.002 0.000 0.254 219 N C 0.425 175.870 175.510 -0.107 0.000 1.253 219 N CA 0.000 53.007 53.050 -0.072 0.000 0.944 219 N CB 0.807 39.257 38.487 -0.062 0.000 1.217 219 N HN 0.209 nan 8.380 nan 0.000 0.498 220 G N 1.143 109.869 108.800 -0.123 0.000 2.679 220 G HA2 -0.157 3.804 3.960 0.002 0.000 0.212 220 G HA3 -0.157 3.804 3.960 0.002 0.000 0.212 220 G C 1.181 175.951 174.900 -0.217 0.000 1.137 220 G CA 0.094 45.101 45.100 -0.154 0.000 0.787 220 G HN 0.440 nan 8.290 nan 0.000 0.534 221 N N 0.370 118.906 118.700 -0.273 0.000 2.376 221 N HA 0.020 4.762 4.740 0.002 0.000 0.177 221 N C 1.436 176.658 175.510 -0.480 0.000 1.024 221 N CA 0.860 53.610 53.050 -0.500 0.000 0.893 221 N CB 0.309 38.406 38.487 -0.650 0.000 0.980 221 N HN 0.442 nan 8.380 nan 0.000 0.439 222 E N -0.749 119.279 120.200 -0.287 0.000 2.603 222 E HA 0.050 4.402 4.350 0.002 0.000 0.218 222 E C -0.742 175.762 176.600 -0.159 0.000 0.878 222 E CA -0.093 56.182 56.400 -0.207 0.000 1.348 222 E CB 0.743 30.365 29.700 -0.130 0.000 1.318 222 E HN -0.013 nan 8.360 nan 0.000 0.673 223 D N 1.270 121.583 120.400 -0.146 0.000 2.564 223 D HA 0.128 4.769 4.640 0.002 0.000 0.226 223 D C 0.939 177.149 176.300 -0.151 0.000 1.149 223 D CA -0.042 53.891 54.000 -0.112 0.000 0.994 223 D CB 0.206 40.963 40.800 -0.071 0.000 1.029 223 D HN 0.084 nan 8.370 nan 0.000 0.517 224 L N 1.489 122.571 121.223 -0.235 0.000 2.129 224 L HA -0.196 4.145 4.340 0.002 0.000 0.212 224 L C 2.226 178.864 176.870 -0.387 0.000 1.087 224 L CA 1.393 55.951 54.840 -0.470 0.000 0.757 224 L CB -0.360 41.221 42.059 -0.796 0.000 0.896 224 L HN 0.365 nan 8.230 nan 0.000 0.434 225 A N -0.021 122.768 122.820 -0.052 0.000 1.970 225 A HA 0.015 4.336 4.320 0.002 0.000 0.216 225 A C 2.388 180.036 177.584 0.107 0.000 1.170 225 A CA 1.258 53.415 52.037 0.200 0.000 0.645 225 A CB -0.802 18.321 19.000 0.205 0.000 0.816 225 A HN 0.417 nan 8.150 nan 0.000 0.447 226 G N 0.336 109.155 108.800 0.030 0.000 2.394 226 G HA2 -0.131 3.830 3.960 0.002 0.000 0.215 226 G HA3 -0.131 3.830 3.960 0.002 0.000 0.215 226 G C 1.505 176.414 174.900 0.016 0.000 1.165 226 G CA 1.051 46.165 45.100 0.023 0.000 0.784 226 G HN 0.454 nan 8.290 nan 0.000 0.535 227 I N 1.552 122.108 120.570 -0.023 0.000 2.163 227 I HA -0.213 3.958 4.170 0.002 0.000 0.243 227 I C 3.323 179.455 176.117 0.025 0.000 1.085 227 I CA 1.105 62.391 61.300 -0.023 0.000 1.347 227 I CB -0.373 37.580 38.000 -0.078 0.000 1.044 227 I HN 0.237 nan 8.210 nan 0.000 0.408 228 A N 0.802 123.664 122.820 0.070 0.000 1.908 228 A HA -0.278 4.044 4.320 0.002 0.000 0.218 228 A C 2.425 180.070 177.584 0.102 0.000 1.181 228 A CA 2.086 54.215 52.037 0.153 0.000 0.627 228 A CB -0.583 18.647 19.000 0.383 0.000 0.818 228 A HN 0.385 nan 8.150 nan 0.000 0.445 229 K N -0.489 119.965 120.400 0.090 0.000 2.097 229 K HA -0.036 4.285 4.320 0.002 0.000 0.205 229 K C 2.155 178.784 176.600 0.048 0.000 1.050 229 K CA 1.071 57.396 56.287 0.064 0.000 0.938 229 K CB -0.299 32.238 32.500 0.061 0.000 0.718 229 K HN 0.378 nan 8.250 nan 0.000 0.442 230 A N 1.415 124.261 122.820 0.044 0.000 1.877 230 A HA -0.135 4.187 4.320 0.002 0.000 0.216 230 A C 2.052 179.661 177.584 0.043 0.000 1.186 230 A CA 1.438 53.498 52.037 0.037 0.000 0.620 230 A CB -0.582 18.437 19.000 0.032 0.000 0.822 230 A HN 0.323 nan 8.150 nan 0.000 0.443 231 I N -0.065 120.532 120.570 0.045 0.000 2.208 231 I HA -0.331 3.840 4.170 0.002 0.000 0.245 231 I C 2.957 179.086 176.117 0.020 0.000 1.097 231 I CA 1.183 62.509 61.300 0.043 0.000 1.363 231 I CB -0.348 37.660 38.000 0.014 0.000 1.051 231 I HN 0.368 nan 8.210 nan 0.000 0.413 232 A N -0.004 122.828 122.820 0.020 0.000 1.877 232 A HA -0.294 4.027 4.320 0.002 0.000 0.216 232 A C 2.294 179.887 177.584 0.015 0.000 1.186 232 A CA 1.976 54.020 52.037 0.011 0.000 0.620 232 A CB -0.726 18.288 19.000 0.024 0.000 0.822 232 A HN 0.472 nan 8.150 nan 0.000 0.443 233 Q N -0.592 119.224 119.800 0.025 0.000 2.050 233 Q HA -0.093 4.249 4.340 0.002 0.000 0.202 233 Q C 2.191 178.209 176.000 0.029 0.000 0.980 233 Q CA 1.846 57.666 55.803 0.028 0.000 0.840 233 Q CB -0.417 28.339 28.738 0.030 0.000 0.898 233 Q HN 0.608 nan 8.270 nan 0.000 0.424 234 A N 1.148 123.988 122.820 0.034 0.000 1.873 234 A HA -0.266 4.055 4.320 0.002 0.000 0.218 234 A C 1.951 179.555 177.584 0.034 0.000 1.193 234 A CA 1.969 54.033 52.037 0.045 0.000 0.629 234 A CB -0.626 18.417 19.000 0.071 0.000 0.826 234 A HN 0.359 nan 8.150 nan 0.000 0.447 235 K N -0.511 119.881 120.400 -0.012 0.000 2.281 235 K HA -0.085 4.236 4.320 0.002 0.000 0.203 235 K C 1.684 178.325 176.600 0.068 0.000 1.046 235 K CA 1.203 57.474 56.287 -0.026 0.000 0.938 235 K CB -0.399 32.002 32.500 -0.165 0.000 0.737 235 K HN 0.537 nan 8.250 nan 0.000 0.458 236 L N 0.973 122.223 121.223 0.045 0.000 2.240 236 L HA -0.066 4.275 4.340 0.002 0.000 0.211 236 L C 1.413 178.310 176.870 0.044 0.000 1.106 236 L CA 0.348 55.217 54.840 0.047 0.000 0.793 236 L CB -0.410 41.670 42.059 0.035 0.000 0.927 236 L HN 0.071 nan 8.230 nan 0.000 0.446 237 S N 1.069 116.793 115.700 0.041 0.000 3.800 237 S HA -0.046 4.425 4.470 0.002 0.000 0.174 237 S C 1.132 175.743 174.600 0.018 0.000 1.061 237 S CA -0.372 57.844 58.200 0.027 0.000 0.993 237 S CB -0.456 62.759 63.200 0.025 0.000 1.535 237 S HN 0.303 nan 8.310 nan 0.000 0.457 238 K N 1.503 121.913 120.400 0.018 0.000 2.442 238 K HA -0.064 4.257 4.320 0.002 0.000 0.198 238 K C 0.918 177.504 176.600 -0.023 0.000 1.042 238 K CA 1.173 57.461 56.287 0.003 0.000 0.958 238 K CB -0.439 32.065 32.500 0.007 0.000 0.766 238 K HN 0.712 nan 8.250 nan 0.000 0.474 239 D N -0.393 119.991 120.400 -0.027 0.000 2.474 239 D HA 0.042 4.683 4.640 0.002 0.000 0.213 239 D C -0.303 175.957 176.300 -0.067 0.000 1.120 239 D CA -0.181 53.795 54.000 -0.040 0.000 0.836 239 D CB 0.357 41.138 40.800 -0.031 0.000 1.019 239 D HN 0.036 nan 8.370 nan 0.000 0.507 240 K N 1.784 122.141 120.400 -0.072 0.000 2.397 240 K HA 0.405 4.727 4.320 0.002 0.000 0.253 240 K C -2.789 173.702 176.600 -0.181 0.000 0.932 240 K CA -1.880 54.347 56.287 -0.101 0.000 0.795 240 K CB 2.931 35.416 32.500 -0.025 0.000 1.159 240 K HN -0.053 nan 8.250 nan 0.000 0.424 241 P HA 0.079 nan 4.420 nan 0.000 0.274 241 P C -0.726 176.412 177.300 -0.271 0.000 1.237 241 P CA -0.246 62.512 63.100 -0.570 0.000 0.793 241 P CB 0.834 31.821 31.700 -1.188 0.000 0.977 242 T N 1.896 116.459 114.554 0.014 0.000 2.863 242 T HA 0.509 4.860 4.350 0.002 0.000 0.285 242 T C -0.468 174.539 174.700 0.512 0.000 1.009 242 T CA -0.387 61.879 62.100 0.276 0.000 0.989 242 T CB 1.053 70.013 68.868 0.153 0.000 1.004 242 T HN 0.241 nan 8.240 nan 0.000 0.455 243 L N 3.207 124.690 121.223 0.433 0.000 2.346 243 L HA 0.698 5.039 4.340 0.002 0.000 0.276 243 L C -1.389 175.532 176.870 0.085 0.000 1.006 243 L CA -0.629 54.346 54.840 0.226 0.000 0.817 243 L CB 1.079 43.109 42.059 -0.049 0.000 1.272 243 L HN 0.644 nan 8.230 nan 0.000 0.421 244 I N 4.911 125.528 120.570 0.078 0.000 2.382 244 I HA 0.345 4.516 4.170 0.002 0.000 0.286 244 I C -0.360 175.782 176.117 0.041 0.000 1.002 244 I CA -0.588 60.727 61.300 0.025 0.000 1.135 244 I CB 1.364 39.397 38.000 0.055 0.000 1.288 244 I HN 0.556 nan 8.210 nan 0.000 0.448 245 K N 8.622 129.040 120.400 0.030 0.000 2.231 245 K HA 0.412 4.733 4.320 0.002 0.000 0.275 245 K C -0.734 175.884 176.600 0.029 0.000 1.105 245 K CA -0.429 55.913 56.287 0.091 0.000 0.931 245 K CB 0.735 33.374 32.500 0.232 0.000 1.296 245 K HN 0.642 nan 8.250 nan 0.000 0.446 246 M N 4.879 124.431 119.600 -0.079 0.000 2.066 246 M HA 0.199 4.680 4.480 0.002 0.000 0.340 246 M C -1.177 175.022 176.300 -0.168 0.000 1.053 246 M CA -0.203 55.038 55.300 -0.099 0.000 0.983 246 M CB 1.385 33.920 32.600 -0.108 0.000 1.520 246 M HN 0.474 nan 8.290 nan 0.000 0.428 247 T N 3.917 118.393 114.554 -0.129 0.000 2.832 247 T HA 0.440 4.791 4.350 0.002 0.000 0.296 247 T C 0.393 175.019 174.700 -0.124 0.000 0.968 247 T CA -0.277 61.740 62.100 -0.139 0.000 1.107 247 T CB 0.821 69.633 68.868 -0.094 0.000 0.916 247 T HN 0.802 nan 8.240 nan 0.000 0.517 248 T N -0.454 114.030 114.554 -0.117 0.000 2.742 248 T HA 0.667 5.018 4.350 0.002 0.000 0.282 248 T C -0.667 174.019 174.700 -0.024 0.000 1.025 248 T CA -0.865 61.181 62.100 -0.091 0.000 1.020 248 T CB 1.669 70.475 68.868 -0.103 0.000 1.317 248 T HN 0.349 nan 8.240 nan 0.000 0.538 249 T N 1.660 116.238 114.554 0.040 0.000 2.791 249 T HA 0.477 4.828 4.350 0.002 0.000 0.288 249 T C 0.039 174.820 174.700 0.135 0.000 0.999 249 T CA -0.535 61.632 62.100 0.112 0.000 0.952 249 T CB 0.596 69.592 68.868 0.212 0.000 0.938 249 T HN 0.741 nan 8.240 nan 0.000 0.444 250 I N 2.932 123.569 120.570 0.112 0.000 2.683 250 I HA 0.292 4.463 4.170 0.002 0.000 0.286 250 I C 1.249 177.447 176.117 0.134 0.000 1.175 250 I CA 1.417 62.793 61.300 0.127 0.000 1.429 250 I CB 0.092 38.178 38.000 0.145 0.000 1.371 250 I HN 0.997 nan 8.210 nan 0.000 0.569 251 G N 4.969 113.848 108.800 0.131 0.000 2.148 251 G HA2 -0.366 3.595 3.960 0.002 0.000 0.254 251 G HA3 -0.366 3.595 3.960 0.002 0.000 0.254 251 G C 0.248 175.205 174.900 0.096 0.000 0.981 251 G CA 0.240 45.405 45.100 0.107 0.000 0.670 251 G HN 0.851 nan 8.290 nan 0.000 0.528 252 Y N 0.687 121.019 120.300 0.052 0.000 2.954 252 Y HA 0.196 4.747 4.550 0.002 0.000 0.351 252 Y C 1.701 177.673 175.900 0.120 0.000 1.282 252 Y CA 2.343 60.482 58.100 0.065 0.000 1.614 252 Y CB 0.021 38.508 38.460 0.044 0.000 1.183 252 Y HN 1.439 nan 8.280 nan 0.000 0.566 253 G N 2.781 111.147 108.800 -0.723 0.000 2.313 253 G HA2 -0.291 3.670 3.960 0.002 0.000 0.215 253 G HA3 -0.291 3.670 3.960 0.002 0.000 0.215 253 G C 0.420 175.124 174.900 -0.326 0.000 1.023 253 G CA 0.081 44.922 45.100 -0.430 0.000 0.626 253 G HN 0.981 nan 8.290 nan 0.000 0.503 254 S N 0.018 115.600 115.700 -0.196 0.000 2.584 254 S HA 0.441 4.912 4.470 0.002 0.000 0.270 254 S C 1.600 176.082 174.600 -0.196 0.000 1.346 254 S CA 0.221 58.332 58.200 -0.149 0.000 1.018 254 S CB 0.864 64.039 63.200 -0.042 0.000 0.899 254 S HN 0.753 nan 8.310 nan 0.000 0.542 255 L N 2.833 123.912 121.223 -0.239 0.000 2.362 255 L HA 0.131 4.472 4.340 0.002 0.000 0.219 255 L C 0.807 177.370 176.870 -0.511 0.000 1.134 255 L CA 1.784 56.401 54.840 -0.371 0.000 0.807 255 L CB -0.680 41.119 42.059 -0.432 0.000 0.927 255 L HN 0.791 nan 8.230 nan 0.000 0.447 256 H N -1.632 117.411 119.070 -0.044 0.000 2.549 256 H HA 0.517 5.074 4.556 0.002 0.000 0.253 256 H C 0.596 175.924 175.328 -0.001 0.000 1.170 256 H CA -0.060 55.978 56.048 -0.016 0.000 0.943 256 H CB 0.186 29.942 29.762 -0.009 0.000 1.849 256 H HN 0.186 nan 8.280 nan 0.000 0.603 257 A N 0.303 123.141 122.820 0.031 0.000 2.483 257 A HA 0.409 4.730 4.320 0.002 0.000 0.238 257 A C 1.752 179.380 177.584 0.073 0.000 1.070 257 A CA 0.735 52.795 52.037 0.038 0.000 0.770 257 A CB -0.412 18.571 19.000 -0.028 0.000 1.008 257 A HN 0.763 nan 8.150 nan 0.000 0.497 258 G N 0.297 109.154 108.800 0.094 0.000 2.257 258 G HA2 -0.260 3.701 3.960 0.002 0.000 0.267 258 G HA3 -0.260 3.701 3.960 0.002 0.000 0.267 258 G C 0.823 175.790 174.900 0.112 0.000 0.984 258 G CA 1.096 46.252 45.100 0.094 0.000 0.626 258 G HN 1.717 nan 8.290 nan 0.000 0.540 259 S N 0.207 115.987 115.700 0.134 0.000 2.632 259 S HA 0.491 4.962 4.470 0.002 0.000 0.267 259 S C 1.556 176.272 174.600 0.193 0.000 1.276 259 S CA 0.492 58.791 58.200 0.164 0.000 0.998 259 S CB 0.507 63.797 63.200 0.151 0.000 0.953 259 S HN 0.729 nan 8.310 nan 0.000 0.547 260 H N 1.164 120.264 119.070 0.051 0.000 2.539 260 H HA 0.218 4.775 4.556 0.002 0.000 0.269 260 H C 1.202 176.568 175.328 0.063 0.000 0.980 260 H CA 0.804 56.885 56.048 0.055 0.000 1.152 260 H CB -0.726 29.044 29.762 0.014 0.000 1.407 260 H HN 0.470 nan 8.280 nan 0.000 0.564 261 S N 0.112 115.701 115.700 -0.185 0.000 2.603 261 S HA 0.059 4.530 4.470 0.002 0.000 0.220 261 S C 1.590 176.157 174.600 -0.056 0.000 0.967 261 S CA 0.251 58.328 58.200 -0.205 0.000 0.920 261 S CB -0.016 63.032 63.200 -0.254 0.000 0.773 261 S HN 0.199 nan 8.310 nan 0.000 0.529 262 V N 1.435 121.372 119.914 0.038 0.000 3.647 262 V HA 0.099 4.220 4.120 0.002 0.000 0.279 262 V C 1.964 178.138 176.094 0.134 0.000 1.314 262 V CA 0.577 62.926 62.300 0.082 0.000 1.125 262 V CB -0.484 31.405 31.823 0.110 0.000 0.907 262 V HN 0.687 nan 8.190 nan 0.000 0.434 263 H N 0.317 119.428 119.070 0.070 0.000 2.436 263 H HA 0.144 4.701 4.556 0.002 0.000 0.294 263 H C 1.465 176.919 175.328 0.211 0.000 1.048 263 H CA 1.714 57.843 56.048 0.135 0.000 1.353 263 H CB 0.359 30.187 29.762 0.109 0.000 1.414 263 H HN 0.385 nan 8.280 nan 0.000 0.536 264 G N -1.037 107.838 108.800 0.125 0.000 5.602 264 G HA2 0.531 4.492 3.960 0.002 0.000 0.197 264 G HA3 0.531 4.492 3.960 0.002 0.000 0.197 264 G C -1.013 173.813 174.900 -0.123 0.000 0.705 264 G CA 0.190 45.276 45.100 -0.025 0.000 0.662 264 G HN 0.546 nan 8.290 nan 0.000 0.365 265 A N 0.330 123.108 122.820 -0.070 0.000 2.498 265 A HA 0.957 5.278 4.320 0.002 0.000 0.298 265 A C -3.129 174.430 177.584 -0.042 0.000 1.075 265 A CA -1.553 50.446 52.037 -0.063 0.000 0.714 265 A CB 1.871 20.843 19.000 -0.046 0.000 1.299 265 A HN 0.028 nan 8.150 nan 0.000 0.407 266 P HA 0.218 nan 4.420 nan 0.000 0.268 266 P C -0.498 176.800 177.300 -0.004 0.000 1.205 266 P CA 0.076 63.173 63.100 -0.006 0.000 0.771 266 P CB 0.310 32.013 31.700 0.005 0.000 0.858 267 L N 2.949 124.173 121.223 0.002 0.000 2.456 267 L HA 0.092 4.434 4.340 0.002 0.000 0.272 267 L C 1.283 178.159 176.870 0.009 0.000 1.189 267 L CA -0.114 54.734 54.840 0.013 0.000 0.846 267 L CB 0.074 42.135 42.059 0.004 0.000 1.111 267 L HN 0.316 nan 8.230 nan 0.000 0.475 268 K N 1.560 121.975 120.400 0.025 0.000 2.414 268 K HA 0.055 4.376 4.320 0.002 0.000 0.272 268 K C 0.944 177.547 176.600 0.003 0.000 0.993 268 K CA 0.286 56.583 56.287 0.017 0.000 0.964 268 K CB 1.072 33.594 32.500 0.037 0.000 0.925 268 K HN 0.761 nan 8.250 nan 0.000 0.487 269 A N 3.184 126.004 122.820 -0.001 0.000 1.948 269 A HA -0.213 4.108 4.320 0.002 0.000 0.220 269 A C 1.393 178.967 177.584 -0.017 0.000 1.177 269 A CA 1.894 53.927 52.037 -0.008 0.000 0.636 269 A CB -0.141 18.858 19.000 -0.002 0.000 0.815 269 A HN 0.735 nan 8.150 nan 0.000 0.449 270 D N -1.006 119.384 120.400 -0.015 0.000 2.289 270 D HA -0.074 4.567 4.640 0.002 0.000 0.207 270 D C 1.362 177.635 176.300 -0.044 0.000 0.966 270 D CA 1.116 55.100 54.000 -0.027 0.000 0.868 270 D CB -0.219 40.569 40.800 -0.021 0.000 0.943 270 D HN 0.485 nan 8.370 nan 0.000 0.514 271 D N 0.750 121.127 120.400 -0.039 0.000 2.149 271 D HA -0.110 4.531 4.640 0.002 0.000 0.201 271 D C 2.067 178.317 176.300 -0.083 0.000 0.972 271 D CA 0.488 54.449 54.000 -0.064 0.000 0.835 271 D CB 0.173 40.959 40.800 -0.024 0.000 0.966 271 D HN -0.058 nan 8.370 nan 0.000 0.476 272 V N 0.528 120.405 119.914 -0.062 0.000 2.427 272 V HA -0.180 3.941 4.120 0.002 0.000 0.248 272 V C 2.410 178.454 176.094 -0.083 0.000 1.051 272 V CA 1.614 63.869 62.300 -0.074 0.000 1.048 272 V CB -0.432 31.356 31.823 -0.058 0.000 0.666 272 V HN 0.178 nan 8.190 nan 0.000 0.456 273 K N 0.620 120.980 120.400 -0.067 0.000 2.103 273 K HA -0.205 4.116 4.320 0.002 0.000 0.204 273 K C 2.288 178.836 176.600 -0.086 0.000 1.052 273 K CA 1.507 57.758 56.287 -0.059 0.000 0.945 273 K CB -0.207 32.269 32.500 -0.040 0.000 0.722 273 K HN 0.675 nan 8.250 nan 0.000 0.443 274 Q N 1.552 121.286 119.800 -0.110 0.000 2.084 274 Q HA -0.168 4.174 4.340 0.002 0.000 0.202 274 Q C 2.027 177.895 176.000 -0.220 0.000 0.978 274 Q CA 1.585 57.302 55.803 -0.143 0.000 0.844 274 Q CB -0.701 27.950 28.738 -0.145 0.000 0.898 274 Q HN 0.477 nan 8.270 nan 0.000 0.426 275 L N -1.079 119.978 121.223 -0.276 0.000 2.131 275 L HA 0.061 4.402 4.340 0.002 0.000 0.206 275 L C 1.990 178.630 176.870 -0.384 0.000 1.087 275 L CA 1.167 55.717 54.840 -0.485 0.000 0.767 275 L CB -0.232 41.557 42.059 -0.450 0.000 0.917 275 L HN 0.049 nan 8.230 nan 0.000 0.441 276 K N 0.650 120.951 120.400 -0.165 0.000 2.009 276 K HA -0.132 4.189 4.320 0.002 0.000 0.210 276 K C 2.161 178.787 176.600 0.044 0.000 1.049 276 K CA 1.988 58.257 56.287 -0.029 0.000 0.929 276 K CB -0.311 32.199 32.500 0.015 0.000 0.714 276 K HN 0.401 nan 8.250 nan 0.000 0.440 277 S N 1.340 117.027 115.700 -0.021 0.000 2.359 277 S HA -0.229 4.242 4.470 0.002 0.000 0.223 277 S C 1.903 176.483 174.600 -0.033 0.000 1.039 277 S CA 1.610 59.804 58.200 -0.010 0.000 1.042 277 S CB -0.272 62.901 63.200 -0.044 0.000 0.915 277 S HN 0.338 nan 8.310 nan 0.000 0.439 278 K N 0.323 120.622 120.400 -0.168 0.000 2.074 278 K HA -0.140 4.181 4.320 0.002 0.000 0.209 278 K C 0.837 177.422 176.600 -0.025 0.000 1.048 278 K CA 1.465 57.619 56.287 -0.223 0.000 0.926 278 K CB -0.239 31.939 32.500 -0.535 0.000 0.713 278 K HN 0.299 nan 8.250 nan 0.000 0.444 279 F N 0.452 120.435 119.950 0.054 0.000 2.692 279 F HA 0.279 4.807 4.527 0.002 0.000 0.303 279 F C 1.292 177.270 175.800 0.297 0.000 1.114 279 F CA 0.147 58.218 58.000 0.118 0.000 1.361 279 F CB 0.049 39.062 39.000 0.022 0.000 1.063 279 F HN 0.343 nan 8.300 nan 0.000 0.550 280 G N -0.039 108.968 108.800 0.344 0.000 2.176 280 G HA2 -0.308 3.653 3.960 0.002 0.000 0.252 280 G HA3 -0.308 3.653 3.960 0.002 0.000 0.252 280 G C -0.043 174.940 174.900 0.138 0.000 1.024 280 G CA -0.225 44.990 45.100 0.191 0.000 0.755 280 G HN 0.177 nan 8.290 nan 0.000 0.507 281 F N -0.290 119.681 119.950 0.035 0.000 2.509 281 F HA 0.634 5.163 4.527 0.003 0.000 0.334 281 F C 0.514 176.313 175.800 -0.002 0.000 1.060 281 F CA -1.859 56.151 58.000 0.016 0.000 0.997 281 F CB 1.099 40.112 39.000 0.022 0.000 1.271 281 F HN 0.041 nan 8.300 nan 0.000 0.488 282 N N 3.402 122.201 118.700 0.165 0.000 2.408 282 N HA 0.202 4.944 4.740 0.002 0.000 0.257 282 N C -1.741 173.818 175.510 0.083 0.000 1.064 282 N CA -2.336 50.764 53.050 0.084 0.000 0.952 282 N CB 0.930 39.446 38.487 0.049 0.000 1.093 282 N HN 0.128 nan 8.380 nan 0.000 0.490 283 P HA -0.217 nan 4.420 nan 0.000 0.222 283 P C -0.307 177.004 177.300 0.019 0.000 1.157 283 P CA 1.663 64.774 63.100 0.019 0.000 0.905 283 P CB 0.264 31.966 31.700 0.003 0.000 0.792 284 D N -1.005 119.410 120.400 0.026 0.000 2.342 284 D HA 0.119 4.760 4.640 0.002 0.000 0.221 284 D C 0.674 176.997 176.300 0.038 0.000 1.101 284 D CA 0.280 54.296 54.000 0.025 0.000 0.837 284 D CB 0.541 41.353 40.800 0.020 0.000 0.938 284 D HN 0.344 nan 8.370 nan 0.000 0.508 285 K N 0.668 121.099 120.400 0.051 0.000 2.318 285 K HA 0.499 4.820 4.320 0.002 0.000 0.249 285 K C -0.334 176.308 176.600 0.070 0.000 0.942 285 K CA -0.590 55.737 56.287 0.067 0.000 0.808 285 K CB 2.427 34.972 32.500 0.075 0.000 1.189 285 K HN -0.057 nan 8.250 nan 0.000 0.428 286 S N 0.224 115.979 115.700 0.092 0.000 2.595 286 S HA 0.583 5.054 4.470 0.002 0.000 0.281 286 S C -0.431 174.281 174.600 0.186 0.000 1.117 286 S CA -0.834 57.400 58.200 0.056 0.000 0.873 286 S CB 0.654 63.863 63.200 0.015 0.000 1.108 286 S HN 0.644 nan 8.310 nan 0.000 0.477 287 F N -0.845 119.119 119.950 0.024 0.000 2.983 287 F HA -0.136 4.392 4.527 0.001 0.000 0.288 287 F C -0.229 175.599 175.800 0.047 0.000 0.980 287 F CA 0.002 58.012 58.000 0.016 0.000 0.965 287 F CB -1.746 37.253 39.000 -0.002 0.000 0.967 287 F HN 0.448 nan 8.300 nan 0.000 0.800 288 V N 1.567 121.576 119.914 0.157 0.000 2.328 288 V HA 0.525 4.646 4.120 0.002 0.000 0.278 288 V C 0.087 176.274 176.094 0.154 0.000 1.021 288 V CA -0.805 61.595 62.300 0.167 0.000 0.838 288 V CB 1.727 33.664 31.823 0.189 0.000 0.999 288 V HN 0.066 nan 8.190 nan 0.000 0.447 289 V N 7.542 127.510 119.914 0.089 0.000 2.357 289 V HA 0.392 4.513 4.120 0.002 0.000 0.284 289 V C -2.157 173.890 176.094 -0.078 0.000 1.018 289 V CA -1.947 60.316 62.300 -0.061 0.000 0.841 289 V CB 1.647 33.262 31.823 -0.347 0.000 0.991 289 V HN 0.733 nan 8.190 nan 0.000 0.437 290 P HA 0.087 nan 4.420 nan 0.000 0.264 290 P C 0.609 177.881 177.300 -0.046 0.000 1.193 290 P CA -0.036 63.031 63.100 -0.055 0.000 0.763 290 P CB 0.767 32.414 31.700 -0.088 0.000 0.810 291 Q N 2.717 122.550 119.800 0.056 0.000 2.133 291 Q HA -0.268 4.073 4.340 0.002 0.000 0.208 291 Q C 1.333 177.398 176.000 0.109 0.000 0.991 291 Q CA 2.056 57.952 55.803 0.155 0.000 0.867 291 Q CB -0.469 28.344 28.738 0.125 0.000 0.911 291 Q HN 0.423 nan 8.270 nan 0.000 0.417 292 E N -1.123 119.096 120.200 0.032 0.000 2.209 292 E HA -0.119 4.232 4.350 0.002 0.000 0.196 292 E C 1.847 178.444 176.600 -0.006 0.000 0.993 292 E CA 1.208 57.615 56.400 0.013 0.000 0.819 292 E CB -0.131 29.549 29.700 -0.032 0.000 0.745 292 E HN 0.267 nan 8.360 nan 0.000 0.477 293 V N -0.121 119.757 119.914 -0.060 0.000 2.346 293 V HA -0.214 3.907 4.120 0.002 0.000 0.244 293 V C 1.662 177.744 176.094 -0.020 0.000 1.037 293 V CA 1.340 63.556 62.300 -0.139 0.000 1.029 293 V CB -0.645 31.072 31.823 -0.177 0.000 0.663 293 V HN 0.199 nan 8.190 nan 0.000 0.454 294 Y N 1.398 121.737 120.300 0.064 0.000 2.114 294 Y HA -0.246 4.305 4.550 0.001 0.000 0.282 294 Y C 2.521 178.476 175.900 0.091 0.000 1.165 294 Y CA 1.549 59.713 58.100 0.106 0.000 1.148 294 Y CB -0.864 37.646 38.460 0.084 0.000 0.972 294 Y HN 0.330 nan 8.280 nan 0.000 0.504 295 D N -1.695 118.841 120.400 0.227 0.000 2.117 295 D HA -0.194 4.447 4.640 0.002 0.000 0.197 295 D C 2.246 178.615 176.300 0.116 0.000 0.987 295 D CA 1.529 55.615 54.000 0.143 0.000 0.829 295 D CB -0.647 40.218 40.800 0.109 0.000 0.961 295 D HN 0.485 nan 8.370 nan 0.000 0.460 296 H N -0.488 118.579 119.070 -0.005 0.000 2.290 296 H HA -0.179 4.378 4.556 0.001 0.000 0.298 296 H C 1.734 177.079 175.328 0.029 0.000 1.087 296 H CA 1.381 57.395 56.048 -0.057 0.000 1.291 296 H CB -0.065 29.569 29.762 -0.213 0.000 1.369 296 H HN 0.153 nan 8.280 nan 0.000 0.492 297 Y N 0.994 121.314 120.300 0.032 0.000 2.352 297 Y HA -0.153 4.398 4.550 0.003 0.000 0.292 297 Y C 2.886 178.783 175.900 -0.006 0.000 1.136 297 Y CA 1.135 59.236 58.100 0.003 0.000 1.227 297 Y CB -0.685 37.854 38.460 0.130 0.000 0.991 297 Y HN 0.319 nan 8.280 nan 0.000 0.545 298 Q N 1.353 121.252 119.800 0.165 0.000 2.002 298 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 298 Q C 2.264 178.285 176.000 0.036 0.000 0.988 298 Q CA 2.609 58.464 55.803 0.087 0.000 0.843 298 Q CB -0.196 28.584 28.738 0.072 0.000 0.908 298 Q HN 0.573 nan 8.270 nan 0.000 0.420 299 K N -1.670 118.732 120.400 0.004 0.000 2.031 299 K HA -0.032 4.289 4.320 0.002 0.000 0.205 299 K C 2.063 178.642 176.600 -0.035 0.000 1.049 299 K CA 1.762 58.040 56.287 -0.015 0.000 0.939 299 K CB -0.752 31.740 32.500 -0.014 0.000 0.717 299 K HN 0.036 nan 8.250 nan 0.000 0.438 300 T N 0.596 115.088 114.554 -0.103 0.000 2.788 300 T HA -0.011 4.341 4.350 0.002 0.000 0.268 300 T C 1.702 176.410 174.700 0.013 0.000 1.044 300 T CA 1.635 63.684 62.100 -0.085 0.000 1.139 300 T CB -0.107 68.592 68.868 -0.282 0.000 0.867 300 T HN 0.277 nan 8.240 nan 0.000 0.454 301 I N -1.476 119.127 120.570 0.055 0.000 3.746 301 I HA 0.160 4.331 4.170 0.002 0.000 0.262 301 I C 1.722 177.862 176.117 0.038 0.000 1.153 301 I CA -0.068 61.272 61.300 0.066 0.000 1.395 301 I CB -0.099 37.963 38.000 0.105 0.000 1.589 301 I HN 0.034 nan 8.210 nan 0.000 0.441 302 L N 1.876 123.120 121.223 0.034 0.000 2.005 302 L HA -0.084 4.257 4.340 0.002 0.000 0.207 302 L C 2.337 179.195 176.870 -0.020 0.000 1.072 302 L CA 2.083 56.918 54.840 -0.008 0.000 0.744 302 L CB -0.814 41.238 42.059 -0.011 0.000 0.895 302 L HN 0.086 nan 8.230 nan 0.000 0.433 303 K N -0.680 119.714 120.400 -0.009 0.000 2.097 303 K HA -0.127 4.194 4.320 0.002 0.000 0.206 303 K C -0.173 176.417 176.600 -0.017 0.000 1.049 303 K CA 1.661 57.938 56.287 -0.017 0.000 0.933 303 K CB -1.108 31.387 32.500 -0.008 0.000 0.717 303 K HN 0.357 nan 8.250 nan 0.000 0.442 304 P HA -0.134 nan 4.420 nan 0.000 0.215 304 P C 1.341 178.641 177.300 0.001 0.000 1.157 304 P CA 1.582 64.686 63.100 0.006 0.000 0.863 304 P CB -0.189 31.524 31.700 0.022 0.000 0.787 305 G N -0.269 108.533 108.800 0.004 0.000 2.418 305 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 305 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 305 G C 1.646 176.465 174.900 -0.134 0.000 1.158 305 G CA 0.802 45.899 45.100 -0.004 0.000 0.771 305 G HN 0.127 nan 8.290 nan 0.000 0.545 306 V N 0.881 120.724 119.914 -0.120 0.000 2.255 306 V HA -0.248 3.873 4.120 0.002 0.000 0.247 306 V C 2.626 178.626 176.094 -0.157 0.000 1.051 306 V CA 2.427 64.634 62.300 -0.155 0.000 1.018 306 V CB -0.519 31.244 31.823 -0.100 0.000 0.641 306 V HN 0.614 nan 8.190 nan 0.000 0.445 307 E N 0.403 120.548 120.200 -0.093 0.000 2.049 307 E HA -0.296 4.056 4.350 0.002 0.000 0.198 307 E C 2.225 178.781 176.600 -0.072 0.000 1.007 307 E CA 1.822 58.185 56.400 -0.062 0.000 0.809 307 E CB -0.281 29.403 29.700 -0.027 0.000 0.749 307 E HN 0.537 nan 8.360 nan 0.000 0.450 308 A N 1.100 123.880 122.820 -0.068 0.000 1.940 308 A HA -0.258 4.063 4.320 0.002 0.000 0.219 308 A C 1.970 179.434 177.584 -0.199 0.000 1.176 308 A CA 1.846 53.870 52.037 -0.021 0.000 0.631 308 A CB -0.964 18.096 19.000 0.101 0.000 0.814 308 A HN 0.538 nan 8.150 nan 0.000 0.446 309 N N -0.637 117.689 118.700 -0.624 0.000 2.142 309 N HA -0.217 4.524 4.740 0.002 0.000 0.186 309 N C 1.829 177.124 175.510 -0.359 0.000 1.023 309 N CA 1.331 53.725 53.050 -1.094 0.000 0.852 309 N CB -0.230 37.553 38.487 -1.172 0.000 0.998 309 N HN 0.634 nan 8.380 nan 0.000 0.424 310 N N 0.612 119.183 118.700 -0.215 0.000 2.104 310 N HA -0.163 4.578 4.740 0.002 0.000 0.190 310 N C 1.340 176.858 175.510 0.013 0.000 1.024 310 N CA 1.290 54.298 53.050 -0.069 0.000 0.853 310 N CB 0.143 38.589 38.487 -0.069 0.000 1.008 310 N HN 0.179 nan 8.380 nan 0.000 0.424 311 K N -0.742 119.675 120.400 0.028 0.000 2.097 311 K HA -0.168 4.153 4.320 0.002 0.000 0.205 311 K C 1.803 178.483 176.600 0.134 0.000 1.050 311 K CA 0.976 57.305 56.287 0.071 0.000 0.938 311 K CB -0.554 31.996 32.500 0.083 0.000 0.718 311 K HN 0.408 nan 8.250 nan 0.000 0.442 312 W N 3.093 124.424 121.300 0.052 0.000 2.338 312 W HA -0.190 4.470 4.660 0.001 0.000 0.304 312 W C 1.466 178.099 176.519 0.190 0.000 1.212 312 W CA 1.834 59.285 57.345 0.176 0.000 1.264 312 W CB -0.367 29.300 29.460 0.344 0.000 1.142 312 W HN 0.138 nan 8.180 nan 0.000 0.512 313 N N -0.120 118.746 118.700 0.277 0.000 2.223 313 N HA -0.221 4.520 4.740 0.002 0.000 0.185 313 N C 1.621 177.158 175.510 0.045 0.000 1.016 313 N CA 2.195 55.356 53.050 0.186 0.000 0.863 313 N CB -0.198 38.408 38.487 0.199 0.000 0.983 313 N HN 0.254 nan 8.380 nan 0.000 0.429 314 K N 0.475 120.895 120.400 0.033 0.000 2.076 314 K HA -0.022 4.299 4.320 0.002 0.000 0.204 314 K C 1.800 178.421 176.600 0.034 0.000 1.051 314 K CA 0.685 56.986 56.287 0.024 0.000 0.949 314 K CB -0.539 31.978 32.500 0.028 0.000 0.726 314 K HN -0.000 nan 8.250 nan 0.000 0.443 315 L N 0.498 121.734 121.223 0.023 0.000 2.042 315 L HA -0.078 4.263 4.340 0.002 0.000 0.210 315 L C 2.185 179.159 176.870 0.175 0.000 1.076 315 L CA 1.509 56.412 54.840 0.104 0.000 0.749 315 L CB -0.510 41.563 42.059 0.023 0.000 0.893 315 L HN 0.257 nan 8.230 nan 0.000 0.432 316 F N -0.244 119.522 119.950 -0.307 0.000 2.146 316 F HA -0.141 4.386 4.527 0.002 0.000 0.298 316 F C 2.541 178.297 175.800 -0.074 0.000 1.096 316 F CA 1.481 59.282 58.000 -0.331 0.000 1.275 316 F CB -0.840 37.682 39.000 -0.795 0.000 1.008 316 F HN 0.109 nan 8.300 nan 0.000 0.480 317 S N 0.172 115.755 115.700 -0.196 0.000 2.383 317 S HA -0.231 4.240 4.470 0.002 0.000 0.229 317 S C 1.751 176.283 174.600 -0.113 0.000 1.030 317 S CA 1.684 59.754 58.200 -0.218 0.000 1.002 317 S CB -0.392 62.742 63.200 -0.110 0.000 0.829 317 S HN 0.480 nan 8.310 nan 0.000 0.467 318 E N -0.161 120.061 120.200 0.036 0.000 2.152 318 E HA -0.070 4.281 4.350 0.002 0.000 0.192 318 E C 1.662 178.269 176.600 0.011 0.000 0.983 318 E CA 0.602 57.072 56.400 0.117 0.000 0.818 318 E CB -0.227 29.668 29.700 0.325 0.000 0.758 318 E HN 0.612 nan 8.360 nan 0.000 0.467 319 Y N 1.822 122.008 120.300 -0.188 0.000 2.128 319 Y HA -0.277 4.274 4.550 0.002 0.000 0.284 319 Y C 1.959 177.719 175.900 -0.233 0.000 1.154 319 Y CA 1.866 59.668 58.100 -0.498 0.000 1.149 319 Y CB 0.002 38.355 38.460 -0.178 0.000 0.976 319 Y HN 0.010 nan 8.280 nan 0.000 0.505 320 Q N -0.118 119.567 119.800 -0.193 0.000 2.226 320 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 320 Q C 2.097 177.961 176.000 -0.227 0.000 0.975 320 Q CA 1.556 57.221 55.803 -0.230 0.000 0.866 320 Q CB -0.088 28.458 28.738 -0.321 0.000 0.915 320 Q HN 0.499 nan 8.270 nan 0.000 0.440 321 K N 0.443 120.714 120.400 -0.216 0.000 2.007 321 K HA -0.068 4.253 4.320 0.002 0.000 0.206 321 K C 2.099 178.525 176.600 -0.290 0.000 1.047 321 K CA 0.708 56.878 56.287 -0.195 0.000 0.937 321 K CB 0.061 32.481 32.500 -0.133 0.000 0.718 321 K HN -0.044 nan 8.250 nan 0.000 0.438 322 K N 0.248 120.393 120.400 -0.427 0.000 2.057 322 K HA -0.068 4.253 4.320 0.002 0.000 0.207 322 K C 0.564 176.533 176.600 -1.053 0.000 1.049 322 K CA 1.223 57.052 56.287 -0.765 0.000 0.931 322 K CB 0.058 31.940 32.500 -1.029 0.000 0.714 322 K HN 0.089 nan 8.250 nan 0.000 0.440 323 F N 1.031 120.673 119.950 -0.514 0.000 2.523 323 F HA 0.225 4.753 4.527 0.002 0.000 0.322 323 F C -1.617 173.978 175.800 -0.341 0.000 1.361 323 F CA -2.019 55.706 58.000 -0.458 0.000 1.151 323 F CB 1.206 39.777 39.000 -0.716 0.000 1.391 323 F HN -0.055 nan 8.300 nan 0.000 0.566 324 P HA -0.233 nan 4.420 nan 0.000 0.216 324 P C 1.205 178.485 177.300 -0.034 0.000 1.150 324 P CA 1.777 64.814 63.100 -0.105 0.000 0.837 324 P CB 0.345 31.982 31.700 -0.105 0.000 0.786 325 E N -0.198 120.003 120.200 0.001 0.000 2.158 325 E HA -0.067 4.285 4.350 0.002 0.000 0.191 325 E C 2.100 178.757 176.600 0.095 0.000 0.982 325 E CA 0.653 57.077 56.400 0.039 0.000 0.823 325 E CB -1.198 28.523 29.700 0.036 0.000 0.766 325 E HN 0.186 nan 8.360 nan 0.000 0.468 326 L N 1.087 122.390 121.223 0.134 0.000 2.179 326 L HA 0.088 4.429 4.340 0.002 0.000 0.208 326 L C 2.504 179.573 176.870 0.331 0.000 1.096 326 L CA 1.605 56.605 54.840 0.267 0.000 0.779 326 L CB -1.486 40.752 42.059 0.299 0.000 0.922 326 L HN 0.298 nan 8.230 nan 0.000 0.443 327 G N -0.292 108.654 108.800 0.243 0.000 2.421 327 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 327 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 327 G C 1.779 176.787 174.900 0.180 0.000 1.171 327 G CA 0.956 46.244 45.100 0.313 0.000 0.775 327 G HN 0.454 nan 8.290 nan 0.000 0.543 328 A N 0.892 123.764 122.820 0.088 0.000 1.873 328 A HA -0.133 4.188 4.320 0.002 0.000 0.218 328 A C 2.154 179.782 177.584 0.074 0.000 1.193 328 A CA 2.227 54.299 52.037 0.057 0.000 0.629 328 A CB -0.682 18.339 19.000 0.034 0.000 0.826 328 A HN 0.505 nan 8.150 nan 0.000 0.447 329 E N -0.560 119.691 120.200 0.085 0.000 2.023 329 E HA -0.244 4.107 4.350 0.002 0.000 0.196 329 E C 1.966 178.564 176.600 -0.003 0.000 1.003 329 E CA 1.671 58.114 56.400 0.070 0.000 0.809 329 E CB -0.309 29.479 29.700 0.146 0.000 0.755 329 E HN 0.472 nan 8.360 nan 0.000 0.449 330 L N 0.865 122.009 121.223 -0.132 0.000 2.079 330 L HA -0.113 4.228 4.340 0.002 0.000 0.210 330 L C 2.237 179.086 176.870 -0.036 0.000 1.081 330 L CA 2.311 56.948 54.840 -0.338 0.000 0.752 330 L CB -0.703 40.949 42.059 -0.677 0.000 0.896 330 L HN 0.219 nan 8.230 nan 0.000 0.433 331 A N -0.294 122.634 122.820 0.179 0.000 1.933 331 A HA -0.236 4.086 4.320 0.002 0.000 0.218 331 A C 2.562 180.209 177.584 0.104 0.000 1.175 331 A CA 1.759 53.936 52.037 0.233 0.000 0.628 331 A CB -0.670 18.455 19.000 0.208 0.000 0.814 331 A HN 0.554 nan 8.150 nan 0.000 0.444 332 R N -0.468 120.066 120.500 0.056 0.000 2.066 332 R HA -0.106 4.235 4.340 0.002 0.000 0.232 332 R C 2.437 178.743 176.300 0.009 0.000 1.131 332 R CA 1.529 57.647 56.100 0.031 0.000 0.955 332 R CB -0.244 30.069 30.300 0.021 0.000 0.851 332 R HN 0.534 nan 8.270 nan 0.000 0.432 333 R N 0.197 120.686 120.500 -0.019 0.000 2.081 333 R HA -0.090 4.251 4.340 0.002 0.000 0.235 333 R C 2.289 178.572 176.300 -0.029 0.000 1.131 333 R CA 1.373 57.445 56.100 -0.047 0.000 0.960 333 R CB -0.316 29.926 30.300 -0.096 0.000 0.856 333 R HN 0.270 nan 8.270 nan 0.000 0.436 334 L N 0.844 122.058 121.223 -0.015 0.000 2.465 334 L HA -0.044 4.298 4.340 0.002 0.000 0.224 334 L C 1.998 178.889 176.870 0.036 0.000 1.145 334 L CA 0.754 55.597 54.840 0.004 0.000 0.834 334 L CB -0.202 41.872 42.059 0.024 0.000 0.944 334 L HN 0.266 nan 8.230 nan 0.000 0.451 335 S N -1.310 114.415 115.700 0.043 0.000 2.524 335 S HA 0.172 4.644 4.470 0.002 0.000 0.216 335 S C 1.496 176.115 174.600 0.032 0.000 0.987 335 S CA 0.333 58.560 58.200 0.045 0.000 0.909 335 S CB 0.538 63.768 63.200 0.051 0.000 0.781 335 S HN 0.450 nan 8.310 nan 0.000 0.521 336 G N 1.215 110.026 108.800 0.018 0.000 2.160 336 G HA2 -0.184 3.777 3.960 0.002 0.000 0.244 336 G HA3 -0.184 3.777 3.960 0.002 0.000 0.244 336 G C -0.308 174.596 174.900 0.006 0.000 1.022 336 G CA -0.166 44.941 45.100 0.012 0.000 0.741 336 G HN 0.487 nan 8.290 nan 0.000 0.508 337 Q N -0.879 118.924 119.800 0.006 0.000 2.222 337 Q HA 0.696 5.037 4.340 0.002 0.000 0.252 337 Q C -0.014 175.974 176.000 -0.020 0.000 0.926 337 Q CA -0.898 54.910 55.803 0.008 0.000 0.899 337 Q CB 2.030 30.783 28.738 0.026 0.000 1.250 337 Q HN 0.283 nan 8.270 nan 0.000 0.441 338 L N 3.489 124.696 121.223 -0.028 0.000 2.325 338 L HA 0.431 4.772 4.340 0.002 0.000 0.279 338 L C -2.268 174.597 176.870 -0.008 0.000 1.054 338 L CA -1.937 52.838 54.840 -0.108 0.000 0.804 338 L CB 0.878 42.803 42.059 -0.223 0.000 1.200 338 L HN 0.382 nan 8.230 nan 0.000 0.436 339 P HA 0.035 nan 4.420 nan 0.000 0.260 339 P C -0.894 176.521 177.300 0.192 0.000 1.172 339 P CA -0.015 63.130 63.100 0.075 0.000 0.760 339 P CB 0.190 31.924 31.700 0.057 0.000 0.773 340 A N 4.191 127.089 122.820 0.130 0.000 2.580 340 A HA -0.055 4.266 4.320 0.002 0.000 0.244 340 A C 1.168 178.821 177.584 0.115 0.000 1.045 340 A CA 0.571 52.680 52.037 0.120 0.000 0.761 340 A CB -1.240 17.798 19.000 0.064 0.000 0.962 340 A HN 0.844 nan 8.150 nan 0.000 0.512 341 N N 0.999 119.752 118.700 0.089 0.000 2.693 341 N HA -0.207 4.534 4.740 0.002 0.000 0.249 341 N C 0.948 176.441 175.510 -0.028 0.000 1.119 341 N CA 0.833 53.871 53.050 -0.020 0.000 0.717 341 N CB -0.619 37.851 38.487 -0.029 0.000 1.071 341 N HN 0.966 nan 8.380 nan 0.000 0.555 342 W N 0.271 121.551 121.300 -0.034 0.000 2.331 342 W HA -0.221 4.440 4.660 0.002 0.000 0.291 342 W C 1.065 177.554 176.519 -0.050 0.000 1.214 342 W CA 1.637 58.954 57.345 -0.046 0.000 1.228 342 W CB -0.849 28.585 29.460 -0.043 0.000 1.135 342 W HN 0.228 nan 8.180 nan 0.000 0.537 343 E N 1.539 121.132 120.200 -1.012 0.000 2.267 343 E HA -0.173 4.178 4.350 0.002 0.000 0.197 343 E C 2.150 178.481 176.600 -0.450 0.000 0.998 343 E CA 2.042 57.821 56.400 -1.035 0.000 0.830 343 E CB -0.771 28.370 29.700 -0.933 0.000 0.751 343 E HN 0.178 nan 8.360 nan 0.000 0.491 344 S N 0.794 116.324 115.700 -0.282 0.000 2.399 344 S HA -0.109 4.362 4.470 0.002 0.000 0.231 344 S C 1.498 176.019 174.600 -0.133 0.000 1.022 344 S CA 0.873 58.969 58.200 -0.172 0.000 0.983 344 S CB -0.057 63.071 63.200 -0.119 0.000 0.803 344 S HN 0.211 nan 8.310 nan 0.000 0.480 345 K N 0.728 121.068 120.400 -0.101 0.000 2.525 345 K HA 0.154 4.475 4.320 0.002 0.000 0.192 345 K C -0.110 176.446 176.600 -0.074 0.000 1.029 345 K CA 0.135 56.382 56.287 -0.067 0.000 1.029 345 K CB -0.209 32.275 32.500 -0.027 0.000 0.814 345 K HN 0.371 nan 8.250 nan 0.000 0.503 346 L N 2.476 123.631 121.223 -0.112 0.000 2.331 346 L HA 0.168 4.509 4.340 0.002 0.000 0.278 346 L C -2.161 174.646 176.870 -0.104 0.000 1.106 346 L CA -2.068 52.714 54.840 -0.097 0.000 0.824 346 L CB 0.361 42.337 42.059 -0.139 0.000 1.142 346 L HN -0.198 nan 8.230 nan 0.000 0.443 347 P HA 0.051 nan 4.420 nan 0.000 0.267 347 P C -0.785 176.400 177.300 -0.191 0.000 1.200 347 P CA -0.011 62.992 63.100 -0.161 0.000 0.772 347 P CB 0.615 32.272 31.700 -0.071 0.000 0.855 348 T N -0.155 114.172 114.554 -0.377 0.000 2.893 348 T HA 0.701 5.052 4.350 0.002 0.000 0.291 348 T C -1.063 173.313 174.700 -0.539 0.000 1.028 348 T CA -0.661 61.277 62.100 -0.270 0.000 0.995 348 T CB 0.955 69.740 68.868 -0.139 0.000 1.051 348 T HN 0.165 nan 8.240 nan 0.000 0.470 349 Y N 0.026 120.324 120.300 -0.004 0.000 2.634 349 Y HA 0.757 5.309 4.550 0.002 0.000 0.340 349 Y C 0.780 176.685 175.900 0.008 0.000 1.058 349 Y CA -0.916 57.186 58.100 0.004 0.000 1.081 349 Y CB 2.317 40.783 38.460 0.012 0.000 1.295 349 Y HN 1.045 nan 8.280 nan 0.000 0.487 350 T N -2.735 111.924 114.554 0.174 0.000 2.864 350 T HA 0.627 4.978 4.350 0.002 0.000 0.289 350 T C 0.643 175.403 174.700 0.100 0.000 1.082 350 T CA -0.470 61.692 62.100 0.104 0.000 1.009 350 T CB 1.500 70.405 68.868 0.062 0.000 1.234 350 T HN 0.752 nan 8.240 nan 0.000 0.526 351 A N -0.150 122.712 122.820 0.071 0.000 2.259 351 A HA 0.019 4.341 4.320 0.002 0.000 0.212 351 A C 2.107 179.721 177.584 0.050 0.000 1.178 351 A CA 1.390 53.461 52.037 0.056 0.000 0.734 351 A CB -0.898 18.129 19.000 0.045 0.000 0.774 351 A HN 0.870 nan 8.150 nan 0.000 0.481 352 K N 0.113 120.546 120.400 0.055 0.000 2.155 352 K HA -0.069 4.252 4.320 0.002 0.000 0.203 352 K C -0.336 176.298 176.600 0.056 0.000 1.052 352 K CA 0.953 57.269 56.287 0.048 0.000 0.948 352 K CB 0.025 32.551 32.500 0.043 0.000 0.728 352 K HN 0.443 nan 8.250 nan 0.000 0.448 353 D N 0.256 120.707 120.400 0.084 0.000 2.329 353 D HA 0.076 4.718 4.640 0.002 0.000 0.246 353 D C -0.212 176.127 176.300 0.064 0.000 1.111 353 D CA -0.070 53.991 54.000 0.103 0.000 0.941 353 D CB 1.380 42.308 40.800 0.214 0.000 1.169 353 D HN -0.068 nan 8.370 nan 0.000 0.441 354 S N -0.082 115.650 115.700 0.054 0.000 2.576 354 S HA 0.350 4.821 4.470 0.002 0.000 0.272 354 S C 0.147 174.742 174.600 -0.008 0.000 1.352 354 S CA -0.666 57.547 58.200 0.023 0.000 1.021 354 S CB 0.600 63.815 63.200 0.025 0.000 0.887 354 S HN 0.539 nan 8.310 nan 0.000 0.542 355 A N 2.150 124.962 122.820 -0.013 0.000 2.409 355 A HA 0.539 4.860 4.320 0.002 0.000 0.267 355 A C -0.332 177.231 177.584 -0.035 0.000 1.127 355 A CA -0.392 51.626 52.037 -0.031 0.000 0.795 355 A CB -0.139 18.848 19.000 -0.021 0.000 1.061 355 A HN 0.584 nan 8.150 nan 0.000 0.502 356 V N 1.615 121.493 119.914 -0.059 0.000 2.876 356 V HA 0.670 4.792 4.120 0.002 0.000 0.312 356 V C 0.630 176.694 176.094 -0.050 0.000 1.085 356 V CA -0.564 61.703 62.300 -0.054 0.000 0.945 356 V CB 1.619 33.387 31.823 -0.092 0.000 1.017 356 V HN 1.261 nan 8.190 nan 0.000 0.428 357 A N 1.904 124.708 122.820 -0.028 0.000 2.445 357 A HA 0.403 4.724 4.320 0.002 0.000 0.242 357 A C 1.356 178.930 177.584 -0.016 0.000 1.075 357 A CA 0.521 52.546 52.037 -0.020 0.000 0.777 357 A CB 0.106 19.099 19.000 -0.011 0.000 1.013 357 A HN 0.966 nan 8.150 nan 0.000 0.493 358 T N 0.956 115.509 114.554 -0.002 0.000 2.833 358 T HA -0.151 4.200 4.350 0.002 0.000 0.269 358 T C 2.043 176.775 174.700 0.053 0.000 1.054 358 T CA 1.563 63.675 62.100 0.020 0.000 1.135 358 T CB -0.252 68.639 68.868 0.040 0.000 0.869 358 T HN 0.724 nan 8.240 nan 0.000 0.466 359 R N 1.257 121.792 120.500 0.058 0.000 2.096 359 R HA -0.143 4.198 4.340 0.002 0.000 0.240 359 R C 2.430 178.782 176.300 0.086 0.000 1.139 359 R CA 1.585 57.741 56.100 0.093 0.000 0.952 359 R CB -0.153 30.195 30.300 0.079 0.000 0.854 359 R HN 0.176 nan 8.270 nan 0.000 0.436 360 K N 0.572 121.004 120.400 0.054 0.000 2.097 360 K HA -0.102 4.220 4.320 0.002 0.000 0.205 360 K C 2.187 178.812 176.600 0.041 0.000 1.050 360 K CA 1.229 57.545 56.287 0.049 0.000 0.938 360 K CB -0.124 32.395 32.500 0.032 0.000 0.718 360 K HN 0.286 nan 8.250 nan 0.000 0.442 361 L N 0.468 121.700 121.223 0.014 0.000 2.127 361 L HA -0.189 4.152 4.340 0.002 0.000 0.211 361 L C 2.599 179.493 176.870 0.040 0.000 1.089 361 L CA 0.939 55.782 54.840 0.004 0.000 0.757 361 L CB -0.429 41.586 42.059 -0.074 0.000 0.899 361 L HN 0.191 nan 8.230 nan 0.000 0.434 362 S N -0.284 115.459 115.700 0.071 0.000 2.356 362 S HA -0.252 4.219 4.470 0.002 0.000 0.223 362 S C 2.010 176.610 174.600 0.000 0.000 1.032 362 S CA 1.578 59.832 58.200 0.089 0.000 1.005 362 S CB -0.168 63.154 63.200 0.203 0.000 0.867 362 S HN 0.459 nan 8.310 nan 0.000 0.449 363 E N -0.223 120.014 120.200 0.060 0.000 2.085 363 E HA -0.156 4.195 4.350 0.002 0.000 0.194 363 E C 1.839 178.468 176.600 0.047 0.000 0.994 363 E CA 1.699 58.142 56.400 0.072 0.000 0.801 363 E CB -0.382 29.368 29.700 0.083 0.000 0.743 363 E HN 0.563 nan 8.360 nan 0.000 0.453 364 T N 0.481 115.058 114.554 0.039 0.000 2.746 364 T HA -0.104 4.247 4.350 0.002 0.000 0.267 364 T C 1.950 176.647 174.700 -0.006 0.000 1.039 364 T CA 1.218 63.345 62.100 0.045 0.000 1.142 364 T CB -0.124 68.798 68.868 0.090 0.000 0.866 364 T HN 0.032 nan 8.240 nan 0.000 0.444 365 V N 1.405 121.258 119.914 -0.102 0.000 2.427 365 V HA -0.071 4.050 4.120 0.002 0.000 0.248 365 V C 2.414 178.370 176.094 -0.231 0.000 1.051 365 V CA 1.287 63.451 62.300 -0.227 0.000 1.048 365 V CB -0.629 30.869 31.823 -0.542 0.000 0.666 365 V HN 0.439 nan 8.190 nan 0.000 0.456 366 L N -0.580 120.526 121.223 -0.196 0.000 2.056 366 L HA -0.126 4.215 4.340 0.002 0.000 0.207 366 L C 2.707 179.608 176.870 0.052 0.000 1.078 366 L CA 1.346 56.143 54.840 -0.073 0.000 0.749 366 L CB -0.647 41.463 42.059 0.085 0.000 0.901 366 L HN 0.294 nan 8.230 nan 0.000 0.433 367 E N 0.227 120.485 120.200 0.098 0.000 2.110 367 E HA -0.205 4.146 4.350 0.002 0.000 0.193 367 E C 1.654 178.365 176.600 0.185 0.000 0.988 367 E CA 1.276 57.794 56.400 0.196 0.000 0.804 367 E CB -0.173 29.612 29.700 0.141 0.000 0.745 367 E HN 0.514 nan 8.360 nan 0.000 0.458 368 D N -0.265 120.163 120.400 0.046 0.000 2.234 368 D HA -0.094 4.548 4.640 0.002 0.000 0.205 368 D C 2.014 178.262 176.300 -0.086 0.000 0.962 368 D CA 0.801 54.787 54.000 -0.023 0.000 0.855 368 D CB 0.204 40.985 40.800 -0.031 0.000 0.951 368 D HN 0.217 nan 8.370 nan 0.000 0.500 369 V N -0.763 119.100 119.914 -0.086 0.000 3.263 369 V HA -0.005 4.116 4.120 0.002 0.000 0.248 369 V C 2.246 178.187 176.094 -0.254 0.000 1.145 369 V CA 0.273 62.502 62.300 -0.119 0.000 1.107 369 V CB -1.160 30.639 31.823 -0.040 0.000 0.797 369 V HN 0.172 nan 8.190 nan 0.000 0.467 370 Y N 4.427 124.475 120.300 -0.421 0.000 2.241 370 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 370 Y C 2.088 177.771 175.900 -0.362 0.000 1.166 370 Y CA 2.087 59.819 58.100 -0.612 0.000 1.203 370 Y CB -1.876 35.713 38.460 -1.451 0.000 0.977 370 Y HN 0.556 nan 8.280 nan 0.000 0.529 371 N N -0.622 117.326 118.700 -1.253 0.000 2.270 371 N HA -0.179 4.563 4.740 0.002 0.000 0.181 371 N C 1.502 176.803 175.510 -0.349 0.000 1.016 371 N CA 1.209 53.778 53.050 -0.803 0.000 0.870 371 N CB -0.380 37.626 38.487 -0.801 0.000 0.979 371 N HN 0.370 nan 8.380 nan 0.000 0.431 372 Q N 0.234 119.868 119.800 -0.277 0.000 2.137 372 Q HA 0.135 4.476 4.340 0.002 0.000 0.198 372 Q C 0.339 176.274 176.000 -0.108 0.000 0.960 372 Q CA 0.722 56.448 55.803 -0.129 0.000 0.847 372 Q CB 0.185 28.895 28.738 -0.047 0.000 0.915 372 Q HN 0.506 nan 8.270 nan 0.000 0.448 373 L N 3.524 124.657 121.223 -0.149 0.000 2.426 373 L HA 0.204 4.545 4.340 0.002 0.000 0.255 373 L C -1.507 175.315 176.870 -0.081 0.000 1.080 373 L CA -1.346 53.414 54.840 -0.133 0.000 0.960 373 L CB 1.004 42.953 42.059 -0.184 0.000 1.326 373 L HN -0.057 nan 8.230 nan 0.000 0.441 374 P HA -0.221 nan 4.420 nan 0.000 0.220 374 P C 0.733 178.050 177.300 0.027 0.000 1.144 374 P CA 1.330 64.442 63.100 0.019 0.000 0.800 374 P CB 0.264 32.000 31.700 0.059 0.000 0.772 375 E N -0.590 119.598 120.200 -0.021 0.000 2.463 375 E HA 0.041 4.392 4.350 0.002 0.000 0.193 375 E C 0.374 177.015 176.600 0.070 0.000 1.041 375 E CA -0.459 55.907 56.400 -0.056 0.000 0.879 375 E CB -0.471 29.128 29.700 -0.169 0.000 0.997 375 E HN 0.205 nan 8.360 nan 0.000 0.478 376 L N 2.294 123.573 121.223 0.092 0.000 2.342 376 L HA 0.345 4.687 4.340 0.002 0.000 0.285 376 L C -0.518 176.541 176.870 0.315 0.000 1.095 376 L CA -0.275 54.670 54.840 0.174 0.000 0.843 376 L CB 0.572 42.679 42.059 0.082 0.000 1.201 376 L HN 0.165 nan 8.230 nan 0.000 0.445 377 I N 4.843 125.596 120.570 0.305 0.000 2.436 377 I HA 0.781 4.952 4.170 0.002 0.000 0.289 377 I C -0.013 176.130 176.117 0.043 0.000 1.010 377 I CA -0.225 61.215 61.300 0.235 0.000 1.098 377 I CB 1.298 39.366 38.000 0.114 0.000 1.266 377 I HN 0.670 nan 8.210 nan 0.000 0.434 378 G N 3.905 112.637 108.800 -0.113 0.000 2.816 378 G HA2 0.875 4.837 3.960 0.002 0.000 0.288 378 G HA3 0.875 4.837 3.960 0.002 0.000 0.288 378 G C -0.849 173.645 174.900 -0.677 0.000 1.334 378 G CA -0.470 44.092 45.100 -0.897 0.000 0.978 378 G HN 0.975 nan 8.290 nan 0.000 0.493 379 G N -1.773 106.626 108.800 -0.667 0.000 2.427 379 G HA2 0.609 4.570 3.960 0.002 0.000 0.306 379 G HA3 0.609 4.570 3.960 0.002 0.000 0.306 379 G C -1.483 173.315 174.900 -0.170 0.000 1.280 379 G CA 0.483 45.204 45.100 -0.632 0.000 0.837 379 G HN 1.337 nan 8.290 nan 0.000 0.482 380 S N -1.870 113.796 115.700 -0.057 0.000 2.550 380 S HA 0.668 5.140 4.470 0.002 0.000 0.270 380 S C -0.749 173.873 174.600 0.037 0.000 1.145 380 S CA 0.366 58.578 58.200 0.021 0.000 0.852 380 S CB 1.510 64.764 63.200 0.092 0.000 1.119 380 S HN 1.917 nan 8.310 nan 0.000 0.465 381 A N 2.830 125.619 122.820 -0.051 0.000 2.880 381 A HA 0.550 4.871 4.320 0.002 0.000 0.328 381 A C 0.268 177.788 177.584 -0.106 0.000 1.440 381 A CA 0.043 52.042 52.037 -0.065 0.000 1.068 381 A CB -0.981 17.948 19.000 -0.118 0.000 1.163 381 A HN 1.102 nan 8.150 nan 0.000 0.510 382 D N 0.246 120.604 120.400 -0.071 0.000 2.811 382 D HA -0.172 4.469 4.640 0.002 0.000 0.231 382 D C 0.004 176.243 176.300 -0.101 0.000 1.157 382 D CA 1.363 55.314 54.000 -0.083 0.000 0.716 382 D CB -1.256 39.482 40.800 -0.104 0.000 1.077 382 D HN 0.512 nan 8.370 nan 0.000 0.428 383 L N -0.471 120.703 121.223 -0.083 0.000 3.289 383 L HA 0.204 4.545 4.340 0.002 0.000 0.291 383 L C 1.812 178.695 176.870 0.022 0.000 1.279 383 L CA -0.010 54.777 54.840 -0.088 0.000 1.025 383 L CB 0.380 42.296 42.059 -0.239 0.000 1.413 383 L HN 0.001 nan 8.230 nan 0.000 0.593 384 T N 1.037 115.629 114.554 0.063 0.000 2.699 384 T HA -0.113 4.238 4.350 0.002 0.000 0.268 384 T C -0.513 174.228 174.700 0.069 0.000 1.036 384 T CA 1.675 63.836 62.100 0.101 0.000 1.147 384 T CB -0.782 68.152 68.868 0.109 0.000 0.862 384 T HN 0.323 nan 8.240 nan 0.000 0.446 385 P HA 0.111 nan 4.420 nan 0.000 0.229 385 P C 1.085 178.454 177.300 0.116 0.000 1.160 385 P CA 0.878 64.015 63.100 0.063 0.000 0.777 385 P CB 0.082 31.808 31.700 0.044 0.000 0.814 386 S N -0.123 115.668 115.700 0.152 0.000 2.460 386 S HA 0.056 4.527 4.470 0.002 0.000 0.226 386 S C 1.699 176.500 174.600 0.335 0.000 1.057 386 S CA 0.299 58.659 58.200 0.266 0.000 0.948 386 S CB -0.488 62.885 63.200 0.287 0.000 0.822 386 S HN 0.153 nan 8.310 nan 0.000 0.512 387 N N 1.550 120.402 118.700 0.254 0.000 2.416 387 N HA 0.195 4.936 4.740 0.002 0.000 0.177 387 N C 0.157 175.806 175.510 0.232 0.000 1.036 387 N CA 0.226 53.441 53.050 0.274 0.000 0.901 387 N CB -0.384 38.246 38.487 0.238 0.000 0.976 387 N HN 0.275 nan 8.380 nan 0.000 0.444 388 L N 0.868 122.199 121.223 0.179 0.000 3.601 388 L HA -0.209 4.132 4.340 0.002 0.000 0.469 388 L C 0.469 177.438 176.870 0.166 0.000 1.294 388 L CA 0.155 55.077 54.840 0.138 0.000 0.829 388 L CB -2.282 39.856 42.059 0.131 0.000 1.628 388 L HN 0.091 nan 8.230 nan 0.000 0.868 389 T N -1.099 113.567 114.554 0.187 0.000 3.092 389 T HA 0.162 4.513 4.350 0.002 0.000 0.258 389 T C 0.680 175.517 174.700 0.229 0.000 1.031 389 T CA 0.052 62.351 62.100 0.332 0.000 0.925 389 T CB 0.080 69.184 68.868 0.393 0.000 1.036 389 T HN 0.377 nan 8.240 nan 0.000 0.544 390 R N 0.692 121.126 120.500 -0.110 0.000 2.637 390 R HA 0.510 4.851 4.340 0.002 0.000 0.291 390 R C -1.115 175.053 176.300 -0.221 0.000 0.963 390 R CA -1.107 54.660 56.100 -0.554 0.000 0.901 390 R CB 1.186 30.834 30.300 -1.087 0.000 1.160 390 R HN 0.351 nan 8.270 nan 0.000 0.457 391 W N 3.454 124.579 121.300 -0.292 0.000 2.283 391 W HA 0.396 5.057 4.660 0.002 0.000 0.341 391 W C 0.823 177.160 176.519 -0.303 0.000 1.206 391 W CA -0.863 56.293 57.345 -0.315 0.000 1.294 391 W CB 0.573 29.661 29.460 -0.621 0.000 1.154 391 W HN 0.485 nan 8.180 nan 0.000 0.613 392 K N 0.115 120.497 120.400 -0.031 0.000 2.155 392 K HA -0.180 4.141 4.320 0.002 0.000 0.203 392 K C 1.215 177.775 176.600 -0.068 0.000 1.052 392 K CA 1.337 57.582 56.287 -0.069 0.000 0.948 392 K CB -0.008 32.491 32.500 -0.002 0.000 0.728 392 K HN 0.717 nan 8.250 nan 0.000 0.448 393 E N 0.734 120.944 120.200 0.017 0.000 2.296 393 E HA 0.074 4.426 4.350 0.002 0.000 0.196 393 E C -0.802 175.810 176.600 0.019 0.000 1.143 393 E CA -0.462 55.981 56.400 0.071 0.000 1.145 393 E CB 0.235 30.067 29.700 0.220 0.000 1.215 393 E HN 0.284 nan 8.360 nan 0.000 0.447 394 A N 0.671 123.321 122.820 -0.284 0.000 2.257 394 A HA 0.563 4.884 4.320 0.002 0.000 0.289 394 A C -0.735 176.703 177.584 -0.243 0.000 1.095 394 A CA -0.582 51.151 52.037 -0.507 0.000 0.836 394 A CB 0.819 19.103 19.000 -1.193 0.000 1.111 394 A HN 0.313 nan 8.150 nan 0.000 0.497 395 L N 0.448 121.568 121.223 -0.171 0.000 2.470 395 L HA 0.501 4.842 4.340 0.002 0.000 0.268 395 L C -1.492 175.348 176.870 -0.050 0.000 0.964 395 L CA -0.413 54.380 54.840 -0.080 0.000 0.839 395 L CB 1.945 43.997 42.059 -0.010 0.000 1.276 395 L HN 0.643 nan 8.230 nan 0.000 0.403 396 D N 2.986 123.360 120.400 -0.044 0.000 2.399 396 D HA 0.108 4.749 4.640 0.002 0.000 0.241 396 D C -0.672 175.627 176.300 -0.002 0.000 1.133 396 D CA 0.481 54.481 54.000 -0.001 0.000 0.890 396 D CB 0.571 41.359 40.800 -0.019 0.000 1.201 396 D HN 0.399 nan 8.370 nan 0.000 0.432 397 F N 2.965 122.840 119.950 -0.125 0.000 2.468 397 F HA 0.145 4.673 4.527 0.002 0.000 0.356 397 F C -0.041 175.673 175.800 -0.143 0.000 1.167 397 F CA 0.293 58.225 58.000 -0.114 0.000 1.135 397 F CB -0.151 38.759 39.000 -0.150 0.000 1.197 397 F HN 0.056 nan 8.300 nan 0.000 0.569 398 Q N 6.084 125.514 119.800 -0.617 0.000 2.511 398 Q HA 0.350 4.691 4.340 0.002 0.000 0.289 398 Q C -2.810 172.624 176.000 -0.944 0.000 1.021 398 Q CA -2.259 53.189 55.803 -0.592 0.000 0.785 398 Q CB 1.957 30.497 28.738 -0.331 0.000 1.472 398 Q HN 0.276 nan 8.270 nan 0.000 0.411 399 P HA 0.025 nan 4.420 nan 0.000 0.267 399 P C -1.865 175.027 177.300 -0.680 0.000 1.205 399 P CA -0.629 61.840 63.100 -1.053 0.000 0.765 399 P CB 0.091 31.427 31.700 -0.607 0.000 0.828 400 P HA -0.381 nan 4.420 nan 0.000 0.235 400 P C 1.442 178.603 177.300 -0.231 0.000 1.116 400 P CA 2.581 65.487 63.100 -0.322 0.000 0.991 400 P CB -0.700 30.855 31.700 -0.241 0.000 0.764 401 S N -0.932 114.634 115.700 -0.223 0.000 2.402 401 S HA -0.132 4.339 4.470 0.002 0.000 0.229 401 S C 2.047 176.557 174.600 -0.149 0.000 1.021 401 S CA 1.515 59.620 58.200 -0.158 0.000 0.974 401 S CB -1.535 61.581 63.200 -0.139 0.000 0.800 401 S HN 0.385 nan 8.310 nan 0.000 0.484 402 S N 1.666 117.253 115.700 -0.189 0.000 2.419 402 S HA 0.089 4.560 4.470 0.002 0.000 0.235 402 S C 2.032 176.566 174.600 -0.110 0.000 1.019 402 S CA 1.199 59.312 58.200 -0.145 0.000 0.982 402 S CB -1.551 61.542 63.200 -0.177 0.000 0.789 402 S HN 1.544 nan 8.310 nan 0.000 0.490 403 G N 0.735 109.463 108.800 -0.120 0.000 2.196 403 G HA2 -0.357 3.604 3.960 0.002 0.000 0.268 403 G HA3 -0.357 3.604 3.960 0.002 0.000 0.268 403 G C 0.939 175.786 174.900 -0.089 0.000 0.975 403 G CA 1.082 46.126 45.100 -0.093 0.000 0.648 403 G HN 1.535 nan 8.290 nan 0.000 0.538 404 S N -1.036 114.603 115.700 -0.101 0.000 2.559 404 S HA 0.628 5.100 4.470 0.002 0.000 0.226 404 S C 0.994 175.532 174.600 -0.104 0.000 1.000 404 S CA 0.735 58.883 58.200 -0.087 0.000 0.948 404 S CB 1.355 64.515 63.200 -0.067 0.000 0.870 404 S HN 2.097 nan 8.310 nan 0.000 0.497 405 G N 1.199 109.913 108.800 -0.145 0.000 2.321 405 G HA2 0.460 4.421 3.960 0.002 0.000 0.296 405 G HA3 0.460 4.421 3.960 0.002 0.000 0.296 405 G C -2.117 172.639 174.900 -0.240 0.000 1.287 405 G CA -0.426 44.578 45.100 -0.160 0.000 0.846 405 G HN 0.528 nan 8.290 nan 0.000 0.508 406 N N -2.927 115.621 118.700 -0.254 0.000 2.902 406 N HA 0.439 5.180 4.740 0.002 0.000 0.268 406 N C -0.026 175.243 175.510 -0.402 0.000 1.450 406 N CA -0.966 51.864 53.050 -0.366 0.000 0.819 406 N CB 0.482 38.835 38.487 -0.223 0.000 1.540 406 N HN 0.319 nan 8.380 nan 0.000 0.545 407 Y N -0.499 119.550 120.300 -0.417 0.000 2.574 407 Y HA -0.008 4.543 4.550 0.002 0.000 0.294 407 Y C 2.049 177.906 175.900 -0.072 0.000 1.142 407 Y CA 1.115 58.902 58.100 -0.522 0.000 1.314 407 Y CB -0.530 37.706 38.460 -0.372 0.000 0.991 407 Y HN 0.719 nan 8.280 nan 0.000 0.555 408 S N -1.277 114.481 115.700 0.097 0.000 2.593 408 S HA 0.198 4.669 4.470 0.002 0.000 0.217 408 S C 1.296 175.994 174.600 0.164 0.000 0.966 408 S CA -0.000 58.273 58.200 0.121 0.000 0.914 408 S CB -0.542 62.681 63.200 0.038 0.000 0.776 408 S HN 0.243 nan 8.310 nan 0.000 0.523 409 G N 0.861 109.757 108.800 0.160 0.000 2.554 409 G HA2 0.355 4.316 3.960 0.002 0.000 0.238 409 G HA3 0.355 4.316 3.960 0.002 0.000 0.238 409 G C 0.277 175.343 174.900 0.276 0.000 1.259 409 G CA -0.821 44.378 45.100 0.164 0.000 0.843 409 G HN 0.442 nan 8.290 nan 0.000 0.582 410 R N 0.186 120.813 120.500 0.211 0.000 2.629 410 R HA 0.117 4.458 4.340 0.002 0.000 0.386 410 R C -1.138 175.236 176.300 0.123 0.000 1.071 410 R CA -0.280 55.959 56.100 0.231 0.000 1.104 410 R CB 0.691 31.253 30.300 0.437 0.000 1.370 410 R HN 0.530 nan 8.270 nan 0.000 0.574 411 Y N 0.889 121.102 120.300 -0.145 0.000 2.322 411 Y HA 0.417 4.968 4.550 0.002 0.000 0.324 411 Y C -0.814 174.960 175.900 -0.210 0.000 1.027 411 Y CA -1.137 56.791 58.100 -0.288 0.000 1.179 411 Y CB 0.793 38.970 38.460 -0.471 0.000 1.136 411 Y HN -0.067 nan 8.280 nan 0.000 0.449 412 I N 6.509 126.562 120.570 -0.863 0.000 2.365 412 I HA 0.412 4.583 4.170 0.002 0.000 0.291 412 I C -0.122 175.470 176.117 -0.876 0.000 1.004 412 I CA -0.882 59.954 61.300 -0.774 0.000 1.311 412 I CB 0.771 38.182 38.000 -0.981 0.000 1.401 412 I HN 0.373 nan 8.210 nan 0.000 0.491 413 R N 6.171 126.359 120.500 -0.521 0.000 2.230 413 R HA 0.179 4.521 4.340 0.002 0.000 0.337 413 R C -0.170 175.955 176.300 -0.293 0.000 1.063 413 R CA -0.342 55.563 56.100 -0.324 0.000 0.935 413 R CB 0.135 30.337 30.300 -0.164 0.000 1.121 413 R HN 0.613 nan 8.270 nan 0.000 0.486 414 Y N 0.835 121.010 120.300 -0.209 0.000 2.516 414 Y HA 0.030 4.581 4.550 0.002 0.000 0.291 414 Y C 1.825 177.645 175.900 -0.133 0.000 1.131 414 Y CA 1.141 59.143 58.100 -0.164 0.000 1.281 414 Y CB 0.221 38.572 38.460 -0.181 0.000 1.013 414 Y HN 0.889 nan 8.280 nan 0.000 0.554 415 G N 0.654 109.457 108.800 0.005 0.000 2.741 415 G HA2 -0.269 3.692 3.960 0.002 0.000 0.222 415 G HA3 -0.269 3.692 3.960 0.002 0.000 0.222 415 G C -0.829 174.045 174.900 -0.043 0.000 1.364 415 G CA -0.506 44.568 45.100 -0.043 0.000 0.866 415 G HN 0.049 nan 8.290 nan 0.000 0.555 416 I N 1.223 121.754 120.570 -0.066 0.000 2.224 416 I HA 0.479 4.650 4.170 0.002 0.000 0.293 416 I C 1.073 177.157 176.117 -0.056 0.000 1.155 416 I CA 0.418 61.661 61.300 -0.096 0.000 1.297 416 I CB 0.491 38.415 38.000 -0.127 0.000 1.487 416 I HN 0.434 nan 8.210 nan 0.000 0.564 417 R N 3.328 123.807 120.500 -0.034 0.000 2.627 417 R HA 0.200 4.541 4.340 0.002 0.000 0.251 417 R C 0.667 176.967 176.300 0.000 0.000 1.524 417 R CA -0.211 55.892 56.100 0.005 0.000 1.606 417 R CB 0.602 30.912 30.300 0.016 0.000 1.396 417 R HN 0.283 nan 8.270 nan 0.000 0.724 418 E N 0.137 120.359 120.200 0.038 0.000 2.033 418 E HA -0.263 4.088 4.350 0.002 0.000 0.199 418 E C 1.443 178.185 176.600 0.237 0.000 1.011 418 E CA 1.742 58.221 56.400 0.132 0.000 0.815 418 E CB -0.121 29.700 29.700 0.200 0.000 0.755 418 E HN 0.511 nan 8.360 nan 0.000 0.451 419 H N -0.694 118.469 119.070 0.155 0.000 2.353 419 H HA -0.057 4.500 4.556 0.002 0.000 0.300 419 H C 1.989 177.360 175.328 0.071 0.000 1.090 419 H CA 0.811 56.941 56.048 0.138 0.000 1.327 419 H CB 0.066 29.895 29.762 0.112 0.000 1.383 419 H HN 0.231 nan 8.280 nan 0.000 0.508 420 A N 1.363 124.236 122.820 0.088 0.000 1.859 420 A HA -0.288 4.033 4.320 0.002 0.000 0.217 420 A C 2.510 180.064 177.584 -0.051 0.000 1.198 420 A CA 1.942 53.976 52.037 -0.006 0.000 0.629 420 A CB -1.042 17.956 19.000 -0.003 0.000 0.830 420 A HN 0.641 nan 8.150 nan 0.000 0.446 421 M N -0.267 119.209 119.600 -0.206 0.000 2.089 421 M HA -0.175 4.306 4.480 0.002 0.000 0.257 421 M C 2.041 178.122 176.300 -0.366 0.000 1.071 421 M CA 2.374 57.296 55.300 -0.631 0.000 1.096 421 M CB -0.581 31.352 32.600 -1.111 0.000 1.330 421 M HN 0.400 nan 8.290 nan 0.000 0.403 422 G N -0.763 108.016 108.800 -0.036 0.000 2.422 422 G HA2 -0.148 3.813 3.960 0.002 0.000 0.218 422 G HA3 -0.148 3.813 3.960 0.002 0.000 0.218 422 G C 1.472 176.432 174.900 0.100 0.000 1.146 422 G CA 0.961 46.179 45.100 0.198 0.000 0.769 422 G HN 0.668 nan 8.290 nan 0.000 0.547 423 A N 0.406 123.278 122.820 0.087 0.000 1.929 423 A HA 0.194 4.515 4.320 0.002 0.000 0.216 423 A C 2.365 179.914 177.584 -0.057 0.000 1.176 423 A CA 0.924 52.973 52.037 0.020 0.000 0.628 423 A CB -0.238 18.767 19.000 0.008 0.000 0.816 423 A HN 0.366 nan 8.150 nan 0.000 0.444 424 I N -0.646 119.886 120.570 -0.064 0.000 2.315 424 I HA -0.261 3.910 4.170 0.002 0.000 0.248 424 I C 2.673 178.719 176.117 -0.118 0.000 1.117 424 I CA 1.104 62.362 61.300 -0.069 0.000 1.404 424 I CB -0.259 37.756 38.000 0.025 0.000 1.071 424 I HN 0.333 nan 8.210 nan 0.000 0.419 425 M N 0.182 119.701 119.600 -0.135 0.000 2.108 425 M HA -0.226 4.255 4.480 0.002 0.000 0.261 425 M C 2.014 178.217 176.300 -0.161 0.000 1.066 425 M CA 1.712 56.919 55.300 -0.156 0.000 1.107 425 M CB -0.773 31.706 32.600 -0.203 0.000 1.356 425 M HN 0.291 nan 8.290 nan 0.000 0.406 426 N N 0.594 119.187 118.700 -0.177 0.000 2.104 426 N HA -0.109 4.633 4.740 0.002 0.000 0.190 426 N C 1.767 177.007 175.510 -0.450 0.000 1.024 426 N CA 1.706 54.532 53.050 -0.372 0.000 0.853 426 N CB -0.792 37.484 38.487 -0.353 0.000 1.008 426 N HN 0.453 nan 8.380 nan 0.000 0.424 427 G N 1.413 110.047 108.800 -0.278 0.000 2.421 427 G HA2 -0.178 3.783 3.960 0.002 0.000 0.216 427 G HA3 -0.178 3.783 3.960 0.002 0.000 0.216 427 G C 1.691 176.481 174.900 -0.183 0.000 1.171 427 G CA 0.524 45.496 45.100 -0.213 0.000 0.775 427 G HN 0.275 nan 8.290 nan 0.000 0.543 428 I N 0.756 121.190 120.570 -0.227 0.000 2.163 428 I HA -0.214 3.957 4.170 0.002 0.000 0.243 428 I C 3.036 179.085 176.117 -0.112 0.000 1.085 428 I CA 1.468 62.589 61.300 -0.299 0.000 1.347 428 I CB -0.329 37.461 38.000 -0.350 0.000 1.044 428 I HN 0.301 nan 8.210 nan 0.000 0.408 429 S N 0.722 116.384 115.700 -0.063 0.000 2.348 429 S HA -0.181 4.290 4.470 0.002 0.000 0.221 429 S C 2.203 176.863 174.600 0.101 0.000 1.033 429 S CA 1.468 59.700 58.200 0.054 0.000 1.010 429 S CB -0.313 62.896 63.200 0.016 0.000 0.891 429 S HN 0.460 nan 8.310 nan 0.000 0.442 430 A N 0.212 123.007 122.820 -0.042 0.000 2.125 430 A HA 0.026 4.347 4.320 0.002 0.000 0.219 430 A C 1.862 179.554 177.584 0.180 0.000 1.156 430 A CA 1.311 53.386 52.037 0.065 0.000 0.671 430 A CB -0.985 17.899 19.000 -0.193 0.000 0.794 430 A HN 0.714 nan 8.150 nan 0.000 0.459 431 F N 0.176 120.127 119.950 0.002 0.000 2.102 431 F HA 0.239 4.768 4.527 0.002 0.000 0.298 431 F C 1.429 177.271 175.800 0.070 0.000 1.105 431 F CA 1.796 59.795 58.000 -0.001 0.000 1.239 431 F CB -0.217 38.728 39.000 -0.092 0.000 0.991 431 F HN 0.550 nan 8.300 nan 0.000 0.474 432 G N -1.252 107.668 108.800 0.199 0.000 2.297 432 G HA2 0.318 4.280 3.960 0.002 0.000 0.209 432 G HA3 0.318 4.280 3.960 0.002 0.000 0.209 432 G C 0.329 175.380 174.900 0.252 0.000 1.267 432 G CA 0.119 45.275 45.100 0.093 0.000 1.127 432 G HN 1.316 nan 8.290 nan 0.000 0.498 433 A N -1.044 121.816 122.820 0.066 0.000 2.704 433 A HA -0.033 4.288 4.320 0.002 0.000 0.299 433 A C 1.313 178.845 177.584 -0.086 0.000 1.507 433 A CA 1.951 53.988 52.037 0.000 0.000 0.776 433 A CB -1.913 17.124 19.000 0.061 0.000 1.027 433 A HN 2.843 nan 8.150 nan 0.000 0.475 434 N N -2.885 115.812 118.700 -0.005 0.000 2.686 434 N HA -0.231 4.510 4.740 0.002 0.000 0.249 434 N C -0.306 175.194 175.510 -0.018 0.000 1.082 434 N CA 1.604 54.647 53.050 -0.012 0.000 0.725 434 N CB -1.639 36.815 38.487 -0.055 0.000 1.009 434 N HN 0.772 nan 8.380 nan 0.000 0.545 435 Y N 0.433 120.782 120.300 0.082 0.000 2.632 435 Y HA 0.058 4.609 4.550 0.002 0.000 0.329 435 Y C 0.898 176.822 175.900 0.041 0.000 1.174 435 Y CA 0.393 58.531 58.100 0.063 0.000 1.469 435 Y CB 0.641 39.141 38.460 0.067 0.000 1.242 435 Y HN -0.102 nan 8.280 nan 0.000 0.540 436 K N 6.715 127.237 120.400 0.203 0.000 2.478 436 K HA 0.297 4.618 4.320 0.002 0.000 0.236 436 K C -2.898 173.814 176.600 0.186 0.000 1.021 436 K CA -1.944 54.427 56.287 0.140 0.000 1.010 436 K CB 1.047 33.582 32.500 0.059 0.000 1.331 436 K HN 0.363 nan 8.250 nan 0.000 0.470 437 P HA 0.198 nan 4.420 nan 0.000 0.279 437 P C -0.999 176.390 177.300 0.147 0.000 1.239 437 P CA -0.233 62.921 63.100 0.089 0.000 0.789 437 P CB 0.577 32.262 31.700 -0.025 0.000 0.933 438 Y N -0.615 119.670 120.300 -0.024 0.000 2.644 438 Y HA 0.864 5.415 4.550 0.002 0.000 0.338 438 Y C -0.895 174.927 175.900 -0.131 0.000 1.119 438 Y CA -1.373 56.673 58.100 -0.089 0.000 1.060 438 Y CB 1.071 39.549 38.460 0.031 0.000 1.294 438 Y HN 0.682 nan 8.280 nan 0.000 0.472 439 G N -0.435 108.253 108.800 -0.186 0.000 2.733 439 G HA2 0.536 4.497 3.960 0.002 0.000 0.297 439 G HA3 0.536 4.497 3.960 0.002 0.000 0.297 439 G C -1.428 173.363 174.900 -0.181 0.000 1.452 439 G CA -0.304 44.608 45.100 -0.314 0.000 0.940 439 G HN 1.130 nan 8.290 nan 0.000 0.547 440 G N -0.839 107.955 108.800 -0.010 0.000 2.441 440 G HA2 0.805 4.767 3.960 0.002 0.000 0.334 440 G HA3 0.805 4.767 3.960 0.002 0.000 0.334 440 G C -0.534 174.415 174.900 0.083 0.000 1.161 440 G CA 0.084 45.255 45.100 0.118 0.000 0.935 440 G HN 0.938 nan 8.290 nan 0.000 0.488 441 T N -1.115 113.558 114.554 0.198 0.000 2.637 441 T HA 0.544 4.895 4.350 0.002 0.000 0.303 441 T C -1.490 173.385 174.700 0.292 0.000 1.288 441 T CA -0.547 61.636 62.100 0.137 0.000 1.040 441 T CB 0.575 69.564 68.868 0.202 0.000 1.644 441 T HN 0.169 nan 8.240 nan 0.000 0.480 442 F N 2.509 122.594 119.950 0.226 0.000 2.396 442 F HA 0.404 4.932 4.527 0.002 0.000 0.343 442 F C 1.335 177.210 175.800 0.124 0.000 1.104 442 F CA -1.495 56.618 58.000 0.188 0.000 1.161 442 F CB 0.660 39.787 39.000 0.211 0.000 1.146 442 F HN 0.465 nan 8.300 nan 0.000 0.522 443 L N 2.979 124.367 121.223 0.274 0.000 2.089 443 L HA -0.304 4.037 4.340 0.002 0.000 0.213 443 L C 1.998 178.877 176.870 0.016 0.000 1.079 443 L CA 1.912 56.826 54.840 0.124 0.000 0.758 443 L CB -0.881 41.230 42.059 0.086 0.000 0.891 443 L HN 0.693 nan 8.230 nan 0.000 0.433 444 N N -1.089 117.526 118.700 -0.140 0.000 2.223 444 N HA -0.180 4.561 4.740 0.002 0.000 0.185 444 N C 1.217 176.487 175.510 -0.399 0.000 1.016 444 N CA 1.374 54.188 53.050 -0.394 0.000 0.863 444 N CB -0.182 37.817 38.487 -0.814 0.000 0.983 444 N HN 0.441 nan 8.380 nan 0.000 0.429 445 F N -0.937 119.064 119.950 0.085 0.000 2.727 445 F HA 0.254 4.782 4.527 0.002 0.000 0.302 445 F C 1.721 177.555 175.800 0.057 0.000 1.097 445 F CA -0.212 57.786 58.000 -0.002 0.000 1.330 445 F CB -0.137 38.744 39.000 -0.198 0.000 1.084 445 F HN -0.146 nan 8.300 nan 0.000 0.578 446 V N -1.061 118.925 119.914 0.120 0.000 2.626 446 V HA -0.218 3.903 4.120 0.002 0.000 0.252 446 V C 2.152 178.254 176.094 0.013 0.000 1.067 446 V CA 1.918 64.141 62.300 -0.128 0.000 1.081 446 V CB -0.876 30.729 31.823 -0.363 0.000 0.686 446 V HN 0.295 nan 8.190 nan 0.000 0.468 447 S N -0.957 114.850 115.700 0.179 0.000 2.419 447 S HA -0.211 4.260 4.470 0.002 0.000 0.235 447 S C 1.793 176.510 174.600 0.195 0.000 1.019 447 S CA 1.404 59.724 58.200 0.200 0.000 0.982 447 S CB -0.462 62.828 63.200 0.150 0.000 0.789 447 S HN 0.620 nan 8.310 nan 0.000 0.490 448 Y N 1.133 121.475 120.300 0.071 0.000 2.497 448 Y HA 0.106 4.657 4.550 0.002 0.000 0.292 448 Y C 2.125 177.999 175.900 -0.044 0.000 1.137 448 Y CA 0.295 58.430 58.100 0.059 0.000 1.285 448 Y CB -0.251 38.292 38.460 0.138 0.000 0.991 448 Y HN 0.297 nan 8.280 nan 0.000 0.556 449 A N -1.270 121.576 122.820 0.044 0.000 2.430 449 A HA 0.502 4.823 4.320 0.002 0.000 0.243 449 A C 2.125 179.531 177.584 -0.297 0.000 1.254 449 A CA 0.523 52.478 52.037 -0.137 0.000 0.914 449 A CB -0.655 18.386 19.000 0.068 0.000 0.998 449 A HN 0.238 nan 8.150 nan 0.000 0.515 450 A N 0.093 122.814 122.820 -0.164 0.000 2.042 450 A HA -0.013 4.308 4.320 0.002 0.000 0.222 450 A C 2.222 179.756 177.584 -0.083 0.000 1.167 450 A CA 2.079 54.113 52.037 -0.005 0.000 0.649 450 A CB -1.017 18.009 19.000 0.043 0.000 0.809 450 A HN 0.730 nan 8.150 nan 0.000 0.457 451 G N -0.616 107.993 108.800 -0.318 0.000 2.453 451 G HA2 -0.009 3.952 3.960 0.002 0.000 0.215 451 G HA3 -0.009 3.952 3.960 0.002 0.000 0.215 451 G C 1.795 176.761 174.900 0.110 0.000 1.201 451 G CA 1.502 46.561 45.100 -0.069 0.000 0.784 451 G HN 0.845 nan 8.290 nan 0.000 0.545 452 A N -0.006 122.921 122.820 0.178 0.000 1.898 452 A HA 0.093 4.414 4.320 0.002 0.000 0.216 452 A C 2.606 180.280 177.584 0.150 0.000 1.181 452 A CA 1.924 54.112 52.037 0.253 0.000 0.620 452 A CB -0.624 18.598 19.000 0.370 0.000 0.819 452 A HN 0.305 nan 8.150 nan 0.000 0.442 453 V N 0.155 120.109 119.914 0.066 0.000 2.407 453 V HA -0.265 3.857 4.120 0.002 0.000 0.248 453 V C 2.595 178.717 176.094 0.047 0.000 1.055 453 V CA 2.258 64.557 62.300 -0.003 0.000 1.049 453 V CB -0.929 30.761 31.823 -0.222 0.000 0.662 453 V HN 0.684 nan 8.190 nan 0.000 0.455 454 R N 0.007 120.557 120.500 0.084 0.000 2.096 454 R HA -0.120 4.221 4.340 0.002 0.000 0.235 454 R C 2.165 178.507 176.300 0.069 0.000 1.127 454 R CA 1.516 57.665 56.100 0.081 0.000 0.968 454 R CB -0.272 30.075 30.300 0.078 0.000 0.861 454 R HN 0.473 nan 8.270 nan 0.000 0.440 455 L N 0.074 121.348 121.223 0.086 0.000 2.291 455 L HA -0.045 4.296 4.340 0.002 0.000 0.214 455 L C 2.295 179.218 176.870 0.090 0.000 1.120 455 L CA 0.738 55.631 54.840 0.088 0.000 0.799 455 L CB -0.090 42.036 42.059 0.110 0.000 0.925 455 L HN 0.167 nan 8.230 nan 0.000 0.446 456 S N 0.137 115.907 115.700 0.117 0.000 2.368 456 S HA -0.188 4.283 4.470 0.002 0.000 0.225 456 S C 2.209 176.826 174.600 0.029 0.000 1.030 456 S CA 1.316 59.590 58.200 0.123 0.000 0.999 456 S CB -0.236 63.044 63.200 0.134 0.000 0.844 456 S HN 0.522 nan 8.310 nan 0.000 0.459 457 A N 1.232 124.064 122.820 0.019 0.000 1.872 457 A HA 0.110 4.431 4.320 0.002 0.000 0.214 457 A C 2.116 179.707 177.584 0.012 0.000 1.187 457 A CA 0.917 52.956 52.037 0.004 0.000 0.614 457 A CB -0.773 18.231 19.000 0.007 0.000 0.826 457 A HN 0.435 nan 8.150 nan 0.000 0.442 458 L N -0.224 121.012 121.223 0.021 0.000 2.046 458 L HA -0.167 4.174 4.340 0.002 0.000 0.208 458 L C 2.551 179.433 176.870 0.018 0.000 1.077 458 L CA 1.881 56.739 54.840 0.030 0.000 0.747 458 L CB -0.131 41.955 42.059 0.044 0.000 0.896 458 L HN 0.388 nan 8.230 nan 0.000 0.432 459 S N -0.877 114.789 115.700 -0.057 0.000 2.425 459 S HA 0.104 4.575 4.470 0.002 0.000 0.225 459 S C 1.102 175.652 174.600 -0.083 0.000 1.024 459 S CA 0.712 58.836 58.200 -0.126 0.000 0.951 459 S CB 0.281 63.078 63.200 -0.671 0.000 0.796 459 S HN 0.669 nan 8.310 nan 0.000 0.498 460 G N 2.278 111.019 108.800 -0.099 0.000 2.325 460 G HA2 -0.158 3.803 3.960 0.002 0.000 0.248 460 G HA3 -0.158 3.803 3.960 0.002 0.000 0.248 460 G C -0.536 174.376 174.900 0.020 0.000 1.108 460 G CA -0.574 44.551 45.100 0.041 0.000 0.881 460 G HN 0.510 nan 8.290 nan 0.000 0.494 461 H N 0.355 119.463 119.070 0.064 0.000 2.640 461 H HA 0.297 4.854 4.556 0.002 0.000 0.297 461 H C -1.994 173.365 175.328 0.051 0.000 1.073 461 H CA -1.892 54.171 56.048 0.025 0.000 1.305 461 H CB 1.794 31.506 29.762 -0.082 0.000 1.404 461 H HN 0.168 nan 8.280 nan 0.000 0.459 462 P HA -0.060 nan 4.420 nan 0.000 0.246 462 P C 0.414 177.774 177.300 0.099 0.000 1.675 462 P CA -0.059 63.105 63.100 0.106 0.000 0.908 462 P CB -0.594 31.154 31.700 0.080 0.000 1.890 463 V N -1.048 118.932 119.914 0.111 0.000 3.003 463 V HA 0.382 4.503 4.120 0.002 0.000 0.305 463 V C 0.268 176.418 176.094 0.093 0.000 1.078 463 V CA -0.580 61.767 62.300 0.080 0.000 1.083 463 V CB 0.736 32.592 31.823 0.055 0.000 1.039 463 V HN -0.015 nan 8.190 nan 0.000 0.481 464 I N 2.116 122.716 120.570 0.049 0.000 2.436 464 I HA 0.436 4.607 4.170 0.002 0.000 0.289 464 I C -1.045 175.076 176.117 0.006 0.000 1.010 464 I CA -0.126 61.217 61.300 0.071 0.000 1.098 464 I CB 1.854 39.871 38.000 0.028 0.000 1.266 464 I HN 0.668 nan 8.210 nan 0.000 0.434 465 W N 5.387 126.685 121.300 -0.003 0.000 2.478 465 W HA 0.558 5.220 4.660 0.002 0.000 0.318 465 W C -0.609 175.926 176.519 0.028 0.000 1.062 465 W CA -0.588 56.760 57.345 0.004 0.000 1.210 465 W CB 1.691 31.103 29.460 -0.080 0.000 1.325 465 W HN 0.034 nan 8.180 nan 0.000 0.496 466 V N 4.394 124.476 119.914 0.280 0.000 2.294 466 V HA 0.537 4.658 4.120 0.002 0.000 0.272 466 V C 0.020 176.290 176.094 0.293 0.000 1.027 466 V CA -0.862 61.589 62.300 0.251 0.000 0.823 466 V CB 0.530 32.533 31.823 0.299 0.000 1.030 466 V HN 0.601 nan 8.190 nan 0.000 0.457 467 A N 4.029 127.007 122.820 0.264 0.000 2.511 467 A HA 0.658 4.979 4.320 0.002 0.000 0.340 467 A C 0.622 178.364 177.584 0.264 0.000 1.396 467 A CA -0.378 51.823 52.037 0.273 0.000 0.887 467 A CB 0.253 19.375 19.000 0.203 0.000 1.145 467 A HN 0.771 nan 8.150 nan 0.000 0.497 468 T N -0.851 113.915 114.554 0.354 0.000 2.754 468 T HA 0.436 4.787 4.350 0.002 0.000 0.286 468 T C 0.255 175.207 174.700 0.420 0.000 0.997 468 T CA 0.115 62.439 62.100 0.374 0.000 0.982 468 T CB -0.013 69.170 68.868 0.525 0.000 1.027 468 T HN 0.866 nan 8.240 nan 0.000 0.529 469 H N -0.105 119.021 119.070 0.092 0.000 2.827 469 H HA -0.082 4.475 4.556 0.002 0.000 0.330 469 H C 0.494 175.804 175.328 -0.030 0.000 1.236 469 H CA 0.756 56.785 56.048 -0.030 0.000 1.165 469 H CB -1.888 27.722 29.762 -0.253 0.000 1.532 469 H HN 0.845 nan 8.280 nan 0.000 0.434 470 D N -0.539 119.889 120.400 0.046 0.000 2.371 470 D HA 0.021 4.662 4.640 0.002 0.000 0.234 470 D C 0.586 176.876 176.300 -0.017 0.000 1.049 470 D CA 0.889 54.907 54.000 0.029 0.000 0.907 470 D CB 0.228 41.052 40.800 0.040 0.000 0.891 470 D HN 0.548 nan 8.370 nan 0.000 0.531 471 S N -0.966 114.707 115.700 -0.044 0.000 2.654 471 S HA 0.155 4.626 4.470 0.002 0.000 0.267 471 S C 1.132 175.655 174.600 -0.129 0.000 1.151 471 S CA -0.417 57.720 58.200 -0.105 0.000 0.873 471 S CB -0.291 62.842 63.200 -0.111 0.000 1.181 471 S HN 0.060 nan 8.310 nan 0.000 0.489 472 I N -0.436 119.994 120.570 -0.233 0.000 2.623 472 I HA 0.092 4.263 4.170 0.002 0.000 0.261 472 I C 1.889 177.847 176.117 -0.264 0.000 1.204 472 I CA 1.791 62.930 61.300 -0.268 0.000 1.444 472 I CB -1.176 36.565 38.000 -0.431 0.000 1.094 472 I HN 0.773 nan 8.210 nan 0.000 0.451 473 G N 1.207 109.895 108.800 -0.187 0.000 2.501 473 G HA2 -0.138 3.823 3.960 0.002 0.000 0.220 473 G HA3 -0.138 3.823 3.960 0.002 0.000 0.220 473 G C 1.558 176.484 174.900 0.044 0.000 1.114 473 G CA 0.884 46.048 45.100 0.106 0.000 0.757 473 G HN 0.386 nan 8.290 nan 0.000 0.559 474 V N 0.705 120.607 119.914 -0.020 0.000 2.332 474 V HA 0.094 4.215 4.120 0.002 0.000 0.248 474 V C 2.492 178.587 176.094 0.002 0.000 1.055 474 V CA 2.188 64.486 62.300 -0.005 0.000 1.038 474 V CB -0.951 30.862 31.823 -0.017 0.000 0.651 474 V HN 0.871 nan 8.190 nan 0.000 0.450 475 G N -0.446 108.348 108.800 -0.011 0.000 2.866 475 G HA2 -0.358 3.603 3.960 0.002 0.000 0.274 475 G HA3 -0.358 3.603 3.960 0.002 0.000 0.274 475 G C 0.682 175.577 174.900 -0.009 0.000 1.413 475 G CA 0.403 45.503 45.100 -0.000 0.000 0.997 475 G HN 0.382 nan 8.290 nan 0.000 0.559 476 E N 1.213 121.405 120.200 -0.013 0.000 2.274 476 E HA 0.091 4.442 4.350 0.002 0.000 0.194 476 E C 1.768 178.338 176.600 -0.050 0.000 0.996 476 E CA 0.812 57.197 56.400 -0.025 0.000 0.840 476 E CB -0.038 29.651 29.700 -0.019 0.000 0.772 476 E HN 0.472 nan 8.360 nan 0.000 0.491 477 D N 0.182 120.529 120.400 -0.088 0.000 2.218 477 D HA -0.053 4.588 4.640 0.002 0.000 0.204 477 D C 1.292 177.549 176.300 -0.072 0.000 0.976 477 D CA 1.191 55.084 54.000 -0.177 0.000 0.853 477 D CB -0.201 40.365 40.800 -0.391 0.000 0.939 477 D HN 0.241 nan 8.370 nan 0.000 0.481 478 G N 0.619 109.412 108.800 -0.011 0.000 2.552 478 G HA2 -0.279 3.682 3.960 0.002 0.000 0.265 478 G HA3 -0.279 3.682 3.960 0.002 0.000 0.265 478 G C -1.812 173.145 174.900 0.095 0.000 1.234 478 G CA 0.165 45.288 45.100 0.039 0.000 0.944 478 G HN 0.125 nan 8.290 nan 0.000 0.568 479 P HA 0.009 nan 4.420 nan 0.000 0.217 479 P C 2.138 179.497 177.300 0.098 0.000 1.151 479 P CA 2.971 66.133 63.100 0.102 0.000 0.828 479 P CB -0.278 31.457 31.700 0.060 0.000 0.788 480 T N -4.683 109.952 114.554 0.135 0.000 3.007 480 T HA -0.136 4.215 4.350 0.002 0.000 0.270 480 T C 1.087 175.836 174.700 0.082 0.000 1.107 480 T CA 1.413 63.606 62.100 0.155 0.000 1.118 480 T CB -0.970 68.049 68.868 0.252 0.000 0.889 480 T HN 0.227 nan 8.240 nan 0.000 0.506 481 H N 0.209 119.294 119.070 0.024 0.000 2.986 481 H HA 0.400 4.957 4.556 0.002 0.000 0.267 481 H C 0.313 175.556 175.328 -0.142 0.000 1.072 481 H CA -0.450 55.560 56.048 -0.064 0.000 1.202 481 H CB 0.355 30.128 29.762 0.017 0.000 1.535 481 H HN 0.439 nan 8.280 nan 0.000 0.522 482 Q N 1.822 121.631 119.800 0.015 0.000 2.257 482 Q HA 0.309 4.650 4.340 0.002 0.000 0.255 482 Q C -2.568 173.401 176.000 -0.052 0.000 0.920 482 Q CA -2.140 53.645 55.803 -0.031 0.000 0.927 482 Q CB 1.701 30.430 28.738 -0.015 0.000 1.229 482 Q HN 0.111 nan 8.270 nan 0.000 0.433 483 P HA 0.185 nan 4.420 nan 0.000 0.282 483 P C -0.252 176.994 177.300 -0.090 0.000 1.249 483 P CA -0.260 62.796 63.100 -0.073 0.000 0.806 483 P CB 1.147 32.808 31.700 -0.066 0.000 0.984 484 I N 1.602 122.113 120.570 -0.099 0.000 3.518 484 I HA 0.007 4.178 4.170 0.002 0.000 0.260 484 I C 2.006 178.040 176.117 -0.138 0.000 1.148 484 I CA 0.800 62.001 61.300 -0.164 0.000 1.440 484 I CB -0.968 36.870 38.000 -0.271 0.000 1.485 484 I HN 0.382 nan 8.210 nan 0.000 0.456 485 E N 1.310 121.431 120.200 -0.132 0.000 2.158 485 E HA -0.100 4.252 4.350 0.002 0.000 0.191 485 E C 1.660 178.223 176.600 -0.062 0.000 0.982 485 E CA 1.494 57.831 56.400 -0.105 0.000 0.823 485 E CB -1.036 28.590 29.700 -0.123 0.000 0.766 485 E HN 0.338 nan 8.360 nan 0.000 0.468 486 T N 2.979 117.511 114.554 -0.036 0.000 2.620 486 T HA -0.182 4.169 4.350 0.002 0.000 0.267 486 T C 2.128 176.839 174.700 0.019 0.000 1.044 486 T CA 2.216 64.325 62.100 0.015 0.000 1.161 486 T CB -0.435 68.460 68.868 0.046 0.000 0.862 486 T HN 0.157 nan 8.240 nan 0.000 0.438 487 L N 0.774 121.989 121.223 -0.014 0.000 2.093 487 L HA 0.012 4.353 4.340 0.002 0.000 0.208 487 L C 3.176 179.961 176.870 -0.141 0.000 1.085 487 L CA 1.015 55.815 54.840 -0.067 0.000 0.755 487 L CB -0.923 41.061 42.059 -0.125 0.000 0.904 487 L HN 0.263 nan 8.230 nan 0.000 0.435 488 A N -0.119 122.629 122.820 -0.121 0.000 1.883 488 A HA -0.303 4.018 4.320 0.002 0.000 0.217 488 A C 2.287 179.820 177.584 -0.085 0.000 1.186 488 A CA 2.063 54.030 52.037 -0.118 0.000 0.624 488 A CB -1.112 17.851 19.000 -0.063 0.000 0.822 488 A HN 0.616 nan 8.150 nan 0.000 0.444 489 H N -2.356 116.585 119.070 -0.215 0.000 2.293 489 H HA -0.157 4.400 4.556 0.002 0.000 0.300 489 H C 1.764 176.912 175.328 -0.301 0.000 1.082 489 H CA 1.862 57.723 56.048 -0.313 0.000 1.308 489 H CB -0.253 29.215 29.762 -0.491 0.000 1.375 489 H HN 0.422 nan 8.280 nan 0.000 0.495 490 F N 1.169 120.888 119.950 -0.384 0.000 2.407 490 F HA 0.069 4.597 4.527 0.002 0.000 0.299 490 F C 2.559 178.198 175.800 -0.268 0.000 1.097 490 F CA 0.689 58.416 58.000 -0.455 0.000 1.422 490 F CB -0.162 38.561 39.000 -0.462 0.000 1.067 490 F HN 0.131 nan 8.300 nan 0.000 0.539 491 R N -1.160 119.280 120.500 -0.099 0.000 2.276 491 R HA 0.028 4.369 4.340 0.002 0.000 0.203 491 R C 1.843 178.122 176.300 -0.035 0.000 1.017 491 R CA 0.765 56.787 56.100 -0.130 0.000 1.010 491 R CB -0.282 29.802 30.300 -0.359 0.000 0.900 491 R HN 0.082 nan 8.270 nan 0.000 0.469 492 S N 0.730 116.413 115.700 -0.029 0.000 2.528 492 S HA 0.037 4.508 4.470 0.002 0.000 0.219 492 S C 0.373 174.989 174.600 0.026 0.000 0.985 492 S CA -0.079 58.124 58.200 0.005 0.000 0.914 492 S CB 0.120 63.323 63.200 0.004 0.000 0.776 492 S HN 0.096 nan 8.310 nan 0.000 0.526 493 L N 3.499 124.737 121.223 0.025 0.000 2.265 493 L HA 0.451 4.792 4.340 0.002 0.000 0.288 493 L C -2.769 174.130 176.870 0.048 0.000 1.058 493 L CA -2.189 52.676 54.840 0.043 0.000 0.809 493 L CB 0.258 42.354 42.059 0.061 0.000 1.179 493 L HN -0.165 nan 8.230 nan 0.000 0.429 494 P HA 0.146 nan 4.420 nan 0.000 0.267 494 P C -0.423 176.908 177.300 0.051 0.000 1.200 494 P CA 0.229 63.377 63.100 0.081 0.000 0.772 494 P CB 0.338 32.085 31.700 0.078 0.000 0.855 495 N N 0.413 119.158 118.700 0.075 0.000 2.758 495 N HA -0.190 4.551 4.740 0.002 0.000 0.248 495 N C -1.083 174.284 175.510 -0.238 0.000 1.076 495 N CA 0.617 53.642 53.050 -0.042 0.000 0.696 495 N CB -1.462 37.047 38.487 0.037 0.000 0.979 495 N HN 0.467 nan 8.380 nan 0.000 0.550 496 I N 0.498 120.857 120.570 -0.352 0.000 2.571 496 I HA 0.230 4.401 4.170 0.002 0.000 0.289 496 I C -0.691 175.144 176.117 -0.471 0.000 1.115 496 I CA -0.696 60.400 61.300 -0.340 0.000 1.045 496 I CB 1.295 39.182 38.000 -0.189 0.000 1.238 496 I HN 0.080 nan 8.210 nan 0.000 0.424 497 Q N 5.972 125.495 119.800 -0.463 0.000 2.286 497 Q HA 0.397 4.738 4.340 0.002 0.000 0.257 497 Q C -0.913 174.984 176.000 -0.172 0.000 0.941 497 Q CA -0.516 55.098 55.803 -0.315 0.000 0.912 497 Q CB 2.116 30.811 28.738 -0.070 0.000 1.192 497 Q HN 0.457 nan 8.270 nan 0.000 0.410 498 V N 3.149 122.935 119.914 -0.214 0.000 2.235 498 V HA 0.172 4.293 4.120 0.002 0.000 0.266 498 V C -0.838 175.174 176.094 -0.137 0.000 1.055 498 V CA -0.833 61.373 62.300 -0.156 0.000 0.844 498 V CB -0.462 31.246 31.823 -0.191 0.000 1.097 498 V HN 0.705 nan 8.190 nan 0.000 0.453 499 W N 2.856 124.142 121.300 -0.024 0.000 2.216 499 W HA 0.448 5.109 4.660 0.002 0.000 0.326 499 W C 0.969 177.496 176.519 0.013 0.000 1.319 499 W CA -0.157 57.196 57.345 0.014 0.000 1.213 499 W CB 0.528 29.990 29.460 0.004 0.000 1.171 499 W HN 0.289 nan 8.180 nan 0.000 0.557 500 R N 5.002 125.670 120.500 0.280 0.000 2.734 500 R HA 0.223 4.565 4.340 0.002 0.000 0.268 500 R C -2.623 173.816 176.300 0.232 0.000 1.785 500 R CA -1.681 54.537 56.100 0.197 0.000 1.461 500 R CB 0.829 31.196 30.300 0.113 0.000 1.308 500 R HN 0.128 nan 8.270 nan 0.000 0.586 501 P HA 0.049 nan 4.420 nan 0.000 0.268 501 P C 0.014 177.399 177.300 0.142 0.000 1.205 501 P CA 0.163 63.391 63.100 0.214 0.000 0.771 501 P CB 1.637 33.441 31.700 0.172 0.000 0.858 502 A N 2.514 125.417 122.820 0.138 0.000 2.132 502 A HA 0.111 4.432 4.320 0.002 0.000 0.213 502 A C 0.622 178.239 177.584 0.054 0.000 1.154 502 A CA 1.107 53.198 52.037 0.089 0.000 0.753 502 A CB -0.393 18.664 19.000 0.094 0.000 0.826 502 A HN 0.717 nan 8.150 nan 0.000 0.469 503 D N -5.152 115.282 120.400 0.057 0.000 2.879 503 D HA 0.242 4.883 4.640 0.002 0.000 0.346 503 D C 1.071 177.355 176.300 -0.026 0.000 1.390 503 D CA 0.179 54.176 54.000 -0.005 0.000 0.838 503 D CB -0.023 40.779 40.800 0.003 0.000 1.416 503 D HN 0.054 nan 8.370 nan 0.000 0.493 504 G N 0.255 108.957 108.800 -0.164 0.000 2.631 504 G HA2 -0.364 3.597 3.960 0.002 0.000 0.219 504 G HA3 -0.364 3.597 3.960 0.002 0.000 0.219 504 G C 1.113 176.092 174.900 0.132 0.000 1.214 504 G CA 1.543 46.492 45.100 -0.252 0.000 0.785 504 G HN 0.574 nan 8.290 nan 0.000 0.596 505 N N 0.593 119.408 118.700 0.192 0.000 2.149 505 N HA -0.081 4.660 4.740 0.002 0.000 0.188 505 N C 2.099 177.667 175.510 0.096 0.000 1.019 505 N CA 1.269 54.410 53.050 0.153 0.000 0.857 505 N CB -0.314 38.249 38.487 0.126 0.000 0.997 505 N HN 0.581 nan 8.380 nan 0.000 0.426 506 E N 0.101 120.369 120.200 0.113 0.000 2.158 506 E HA -0.020 4.331 4.350 0.002 0.000 0.191 506 E C 1.834 178.482 176.600 0.080 0.000 0.982 506 E CA 0.217 56.699 56.400 0.137 0.000 0.823 506 E CB 0.298 30.119 29.700 0.202 0.000 0.766 506 E HN 0.025 nan 8.360 nan 0.000 0.468 507 V N 0.215 120.179 119.914 0.084 0.000 2.307 507 V HA -0.226 3.896 4.120 0.002 0.000 0.245 507 V C 2.173 178.337 176.094 0.116 0.000 1.045 507 V CA 1.780 64.144 62.300 0.107 0.000 1.024 507 V CB -0.314 31.589 31.823 0.133 0.000 0.651 507 V HN 0.212 nan 8.190 nan 0.000 0.449 508 S N 0.215 115.972 115.700 0.094 0.000 2.368 508 S HA -0.160 4.312 4.470 0.002 0.000 0.225 508 S C 2.223 176.809 174.600 -0.024 0.000 1.030 508 S CA 1.378 59.616 58.200 0.063 0.000 0.999 508 S CB -0.477 62.752 63.200 0.048 0.000 0.844 508 S HN 0.644 nan 8.310 nan 0.000 0.459 509 A N 1.581 124.351 122.820 -0.083 0.000 1.940 509 A HA 0.054 4.376 4.320 0.002 0.000 0.219 509 A C 2.333 179.605 177.584 -0.521 0.000 1.176 509 A CA 1.764 53.691 52.037 -0.185 0.000 0.631 509 A CB -1.061 17.883 19.000 -0.094 0.000 0.814 509 A HN 0.515 nan 8.150 nan 0.000 0.446 510 A N -1.313 121.055 122.820 -0.754 0.000 1.858 510 A HA -0.091 4.231 4.320 0.002 0.000 0.216 510 A C 2.108 179.255 177.584 -0.728 0.000 1.190 510 A CA 1.599 52.833 52.037 -1.338 0.000 0.617 510 A CB -0.900 17.600 19.000 -0.832 0.000 0.827 510 A HN 0.566 nan 8.150 nan 0.000 0.443 511 Y N 0.969 121.082 120.300 -0.312 0.000 2.224 511 Y HA -0.246 4.305 4.550 0.002 0.000 0.289 511 Y C 2.543 178.463 175.900 0.034 0.000 1.146 511 Y CA 2.022 60.051 58.100 -0.118 0.000 1.182 511 Y CB -0.163 38.275 38.460 -0.036 0.000 0.983 511 Y HN 0.550 nan 8.280 nan 0.000 0.524 512 K N -0.145 120.373 120.400 0.198 0.000 2.001 512 K HA -0.163 4.158 4.320 0.002 0.000 0.208 512 K C 1.647 178.380 176.600 0.222 0.000 1.048 512 K CA 1.909 58.394 56.287 0.331 0.000 0.932 512 K CB -0.589 31.920 32.500 0.015 0.000 0.715 512 K HN 0.068 nan 8.250 nan 0.000 0.437 513 N N 0.843 119.577 118.700 0.058 0.000 2.094 513 N HA -0.135 4.606 4.740 0.002 0.000 0.191 513 N C 1.774 177.369 175.510 0.142 0.000 1.023 513 N CA 1.784 54.917 53.050 0.138 0.000 0.857 513 N CB -0.372 38.259 38.487 0.241 0.000 1.013 513 N HN 0.259 nan 8.380 nan 0.000 0.426 514 S N 0.071 115.779 115.700 0.013 0.000 2.368 514 S HA 0.048 4.519 4.470 0.002 0.000 0.224 514 S C 1.874 176.497 174.600 0.038 0.000 1.029 514 S CA 0.666 58.874 58.200 0.014 0.000 0.988 514 S CB -0.141 62.967 63.200 -0.154 0.000 0.838 514 S HN 0.243 nan 8.310 nan 0.000 0.462 515 L N 0.966 122.224 121.223 0.058 0.000 2.240 515 L HA 0.051 4.393 4.340 0.002 0.000 0.211 515 L C 2.212 179.075 176.870 -0.013 0.000 1.106 515 L CA 0.849 55.676 54.840 -0.022 0.000 0.793 515 L CB -0.329 41.636 42.059 -0.156 0.000 0.927 515 L HN 0.286 nan 8.230 nan 0.000 0.446 516 E N -0.686 119.592 120.200 0.129 0.000 2.347 516 E HA -0.071 4.280 4.350 0.002 0.000 0.196 516 E C 0.951 177.600 176.600 0.081 0.000 1.008 516 E CA -0.006 56.483 56.400 0.149 0.000 0.852 516 E CB 0.170 30.011 29.700 0.234 0.000 0.783 516 E HN 0.170 nan 8.360 nan 0.000 0.505 517 S N 0.735 116.480 115.700 0.074 0.000 2.537 517 S HA -0.000 4.471 4.470 0.002 0.000 0.286 517 S C 0.836 175.419 174.600 -0.029 0.000 1.299 517 S CA 0.019 58.248 58.200 0.048 0.000 1.067 517 S CB 0.576 63.824 63.200 0.079 0.000 0.864 517 S HN 0.086 nan 8.310 nan 0.000 0.494 518 K N 2.762 123.073 120.400 -0.147 0.000 2.348 518 K HA 0.122 4.443 4.320 0.002 0.000 0.194 518 K C 0.476 176.827 176.600 -0.414 0.000 1.052 518 K CA 0.236 56.334 56.287 -0.315 0.000 1.004 518 K CB 0.162 32.371 32.500 -0.486 0.000 0.873 518 K HN 0.693 nan 8.250 nan 0.000 0.523 519 H N -0.929 118.209 119.070 0.114 0.000 3.622 519 H HA 0.185 4.742 4.556 0.002 0.000 0.259 519 H C -0.162 175.210 175.328 0.072 0.000 1.145 519 H CA 0.097 56.208 56.048 0.105 0.000 1.178 519 H CB 1.188 31.014 29.762 0.107 0.000 1.542 519 H HN -0.137 nan 8.280 nan 0.000 0.586 520 T N 5.318 119.940 114.554 0.113 0.000 2.792 520 T HA 0.284 4.635 4.350 0.002 0.000 0.280 520 T C -2.490 172.206 174.700 -0.007 0.000 0.990 520 T CA -1.360 60.741 62.100 0.001 0.000 0.960 520 T CB 2.924 71.719 68.868 -0.122 0.000 0.939 520 T HN 0.021 nan 8.240 nan 0.000 0.439 521 P HA 0.259 nan 4.420 nan 0.000 0.271 521 P C -0.443 176.850 177.300 -0.011 0.000 1.244 521 P CA -0.334 62.779 63.100 0.022 0.000 0.793 521 P CB 0.826 32.555 31.700 0.048 0.000 0.984 522 S N -0.544 115.188 115.700 0.054 0.000 2.595 522 S HA 0.691 5.162 4.470 0.002 0.000 0.281 522 S C -0.970 173.682 174.600 0.087 0.000 1.117 522 S CA -0.779 57.462 58.200 0.069 0.000 0.873 522 S CB 0.601 63.880 63.200 0.130 0.000 1.108 522 S HN 0.278 nan 8.310 nan 0.000 0.477 523 I N 3.081 123.677 120.570 0.044 0.000 2.466 523 I HA 0.491 4.662 4.170 0.002 0.000 0.289 523 I C -0.989 175.188 176.117 0.101 0.000 1.026 523 I CA -0.496 60.822 61.300 0.032 0.000 1.078 523 I CB 1.812 39.705 38.000 -0.179 0.000 1.249 523 I HN 0.505 nan 8.210 nan 0.000 0.429 524 I N 5.729 126.360 120.570 0.100 0.000 2.354 524 I HA 0.483 4.654 4.170 0.002 0.000 0.286 524 I C 0.296 176.484 176.117 0.118 0.000 1.007 524 I CA -0.606 60.755 61.300 0.102 0.000 1.167 524 I CB 1.654 39.617 38.000 -0.062 0.000 1.320 524 I HN 0.568 nan 8.210 nan 0.000 0.458 525 A N 8.407 131.299 122.820 0.120 0.000 2.302 525 A HA 0.742 5.063 4.320 0.002 0.000 0.295 525 A C -0.488 177.163 177.584 0.112 0.000 1.235 525 A CA -0.165 51.937 52.037 0.107 0.000 0.876 525 A CB 0.229 19.275 19.000 0.076 0.000 1.133 525 A HN 0.724 nan 8.150 nan 0.000 0.533 526 L N 2.335 123.627 121.223 0.116 0.000 2.354 526 L HA 0.527 4.868 4.340 0.002 0.000 0.269 526 L C 0.662 177.566 176.870 0.057 0.000 1.005 526 L CA -0.671 54.229 54.840 0.101 0.000 0.819 526 L CB 2.396 44.535 42.059 0.133 0.000 1.311 526 L HN 0.785 nan 8.230 nan 0.000 0.423 527 S N 0.784 116.499 115.700 0.024 0.000 2.610 527 S HA 0.362 4.833 4.470 0.002 0.000 0.273 527 S C 0.671 175.212 174.600 -0.097 0.000 1.274 527 S CA -0.604 57.582 58.200 -0.024 0.000 1.023 527 S CB 1.974 65.171 63.200 -0.005 0.000 0.962 527 S HN 0.743 nan 8.310 nan 0.000 0.523 528 R N 0.989 121.369 120.500 -0.200 0.000 2.055 528 R HA -0.014 4.327 4.340 0.002 0.000 0.226 528 R C 1.004 177.246 176.300 -0.098 0.000 1.135 528 R CA 0.772 56.706 56.100 -0.277 0.000 0.959 528 R CB -0.188 29.876 30.300 -0.395 0.000 0.854 528 R HN 0.895 nan 8.270 nan 0.000 0.431 529 Q N 1.636 121.406 119.800 -0.049 0.000 2.354 529 Q HA 0.055 4.396 4.340 0.002 0.000 0.244 529 Q C -0.999 174.987 176.000 -0.023 0.000 0.969 529 Q CA -0.319 55.474 55.803 -0.016 0.000 0.885 529 Q CB 0.407 29.153 28.738 0.013 0.000 1.241 529 Q HN 0.038 nan 8.270 nan 0.000 0.461 530 N N 1.415 120.103 118.700 -0.020 0.000 2.454 530 N HA 0.260 5.001 4.740 0.002 0.000 0.254 530 N C -0.653 174.834 175.510 -0.037 0.000 1.228 530 N CA 0.239 53.274 53.050 -0.025 0.000 0.900 530 N CB 0.274 38.750 38.487 -0.018 0.000 1.089 530 N HN 0.471 nan 8.380 nan 0.000 0.449 531 L N 2.471 123.670 121.223 -0.040 0.000 2.455 531 L HA 0.462 4.804 4.340 0.002 0.000 0.264 531 L C -2.382 174.462 176.870 -0.043 0.000 0.968 531 L CA -1.954 52.860 54.840 -0.044 0.000 0.827 531 L CB 2.728 44.765 42.059 -0.037 0.000 1.317 531 L HN 0.308 nan 8.230 nan 0.000 0.407 532 P HA 0.010 nan 4.420 nan 0.000 0.265 532 P C -1.193 176.095 177.300 -0.020 0.000 1.193 532 P CA -0.275 62.811 63.100 -0.024 0.000 0.765 532 P CB 0.629 32.321 31.700 -0.014 0.000 0.823 533 Q N 2.094 121.884 119.800 -0.017 0.000 2.364 533 Q HA 0.248 4.589 4.340 0.002 0.000 0.267 533 Q C 0.104 176.122 176.000 0.029 0.000 0.999 533 Q CA 0.039 55.842 55.803 0.000 0.000 0.886 533 Q CB 0.214 28.966 28.738 0.023 0.000 1.243 533 Q HN 0.465 nan 8.270 nan 0.000 0.415 534 L N 1.689 122.941 121.223 0.049 0.000 2.289 534 L HA 0.266 4.607 4.340 0.002 0.000 0.285 534 L C 0.439 177.353 176.870 0.073 0.000 1.049 534 L CA -0.825 54.050 54.840 0.059 0.000 0.804 534 L CB 0.919 43.023 42.059 0.075 0.000 1.195 534 L HN 0.418 nan 8.230 nan 0.000 0.428 535 E N 1.806 122.043 120.200 0.062 0.000 2.129 535 E HA 0.455 4.806 4.350 0.002 0.000 0.283 535 E C 0.637 177.285 176.600 0.080 0.000 1.080 535 E CA 0.698 57.136 56.400 0.065 0.000 0.867 535 E CB 0.673 30.402 29.700 0.048 0.000 1.056 535 E HN 0.700 nan 8.360 nan 0.000 0.404 536 G N 2.808 111.668 108.800 0.101 0.000 2.624 536 G HA2 -0.198 3.763 3.960 0.002 0.000 0.190 536 G HA3 -0.198 3.763 3.960 0.002 0.000 0.190 536 G C 0.166 175.186 174.900 0.200 0.000 1.008 536 G CA -0.028 45.154 45.100 0.137 0.000 0.731 536 G HN 0.751 nan 8.290 nan 0.000 0.478 537 S N 0.672 116.495 115.700 0.204 0.000 2.572 537 S HA 0.679 5.150 4.470 0.002 0.000 0.279 537 S C 0.137 174.778 174.600 0.069 0.000 1.341 537 S CA 0.864 59.196 58.200 0.220 0.000 1.043 537 S CB 1.622 64.952 63.200 0.217 0.000 0.887 537 S HN 1.828 nan 8.310 nan 0.000 0.516 538 S N 1.290 116.955 115.700 -0.058 0.000 2.537 538 S HA 0.447 4.918 4.470 0.002 0.000 0.271 538 S C 0.567 175.100 174.600 -0.112 0.000 1.148 538 S CA -1.031 57.128 58.200 -0.069 0.000 0.868 538 S CB 0.455 63.605 63.200 -0.084 0.000 1.115 538 S HN 0.613 nan 8.310 nan 0.000 0.461 539 I N 1.230 121.762 120.570 -0.064 0.000 2.208 539 I HA -0.247 3.924 4.170 0.002 0.000 0.245 539 I C 2.370 178.434 176.117 -0.088 0.000 1.097 539 I CA 1.676 62.936 61.300 -0.066 0.000 1.363 539 I CB -0.522 37.438 38.000 -0.066 0.000 1.051 539 I HN 0.722 nan 8.210 nan 0.000 0.413 540 E N 0.955 121.098 120.200 -0.095 0.000 2.048 540 E HA -0.217 4.134 4.350 0.002 0.000 0.202 540 E C 2.281 178.810 176.600 -0.118 0.000 1.021 540 E CA 1.966 58.313 56.400 -0.088 0.000 0.825 540 E CB -0.493 29.162 29.700 -0.075 0.000 0.756 540 E HN 0.303 nan 8.360 nan 0.000 0.454 541 S N 0.184 115.742 115.700 -0.236 0.000 2.356 541 S HA -0.136 4.335 4.470 0.002 0.000 0.223 541 S C 2.079 176.426 174.600 -0.422 0.000 1.032 541 S CA 1.029 58.981 58.200 -0.414 0.000 1.005 541 S CB -0.434 62.244 63.200 -0.870 0.000 0.867 541 S HN 0.431 nan 8.310 nan 0.000 0.449 542 A N 1.175 123.749 122.820 -0.408 0.000 2.015 542 A HA -0.027 4.294 4.320 0.002 0.000 0.219 542 A C 2.215 179.989 177.584 0.316 0.000 1.163 542 A CA 1.507 53.579 52.037 0.058 0.000 0.646 542 A CB -0.702 18.376 19.000 0.131 0.000 0.806 542 A HN 0.423 nan 8.150 nan 0.000 0.448 543 S N -0.278 115.524 115.700 0.170 0.000 2.442 543 S HA -0.120 4.351 4.470 0.002 0.000 0.236 543 S C 1.636 176.397 174.600 0.268 0.000 1.007 543 S CA 1.496 59.843 58.200 0.244 0.000 0.965 543 S CB -0.166 63.089 63.200 0.091 0.000 0.773 543 S HN 0.653 nan 8.310 nan 0.000 0.504 544 K N 0.140 120.657 120.400 0.196 0.000 2.459 544 K HA 0.159 4.480 4.320 0.002 0.000 0.193 544 K C 1.609 178.398 176.600 0.316 0.000 1.030 544 K CA 0.481 56.862 56.287 0.157 0.000 1.026 544 K CB 0.008 32.546 32.500 0.063 0.000 0.809 544 K HN 0.404 nan 8.250 nan 0.000 0.504 545 G N 0.471 109.494 108.800 0.372 0.000 2.383 545 G HA2 -0.243 3.718 3.960 0.002 0.000 0.229 545 G HA3 -0.243 3.718 3.960 0.002 0.000 0.229 545 G C 0.319 175.385 174.900 0.277 0.000 1.089 545 G CA -0.151 45.102 45.100 0.257 0.000 0.640 545 G HN 0.552 nan 8.290 nan 0.000 0.510 546 G N -0.591 108.473 108.800 0.439 0.000 2.753 546 G HA2 0.849 4.810 3.960 0.002 0.000 0.297 546 G HA3 0.849 4.810 3.960 0.002 0.000 0.297 546 G C -0.988 174.145 174.900 0.388 0.000 1.430 546 G CA 0.221 45.362 45.100 0.069 0.000 1.040 546 G HN 1.637 nan 8.290 nan 0.000 0.530 547 Y N -0.689 119.662 120.300 0.084 0.000 2.638 547 Y HA 0.715 5.266 4.550 0.002 0.000 0.335 547 Y C -0.889 175.039 175.900 0.046 0.000 1.155 547 Y CA -1.764 56.422 58.100 0.145 0.000 1.046 547 Y CB 1.015 39.590 38.460 0.192 0.000 1.303 547 Y HN 0.436 nan 8.280 nan 0.000 0.460 548 V N 3.697 123.678 119.914 0.111 0.000 2.470 548 V HA 0.078 4.199 4.120 0.002 0.000 0.276 548 V C 0.709 176.823 176.094 0.033 0.000 1.040 548 V CA 0.063 62.358 62.300 -0.008 0.000 1.008 548 V CB 0.722 32.567 31.823 0.037 0.000 0.990 548 V HN 0.944 nan 8.190 nan 0.000 0.477 549 L N 4.287 125.444 121.223 -0.110 0.000 2.221 549 L HA 0.261 4.602 4.340 0.002 0.000 0.202 549 L C 0.933 177.827 176.870 0.041 0.000 1.074 549 L CA 1.396 56.234 54.840 -0.004 0.000 0.795 549 L CB 0.236 42.217 42.059 -0.130 0.000 0.960 549 L HN 0.647 nan 8.230 nan 0.000 0.458 550 Q N 0.174 119.974 119.800 0.000 0.000 2.356 550 Q HA 0.344 4.685 4.340 0.002 0.000 0.270 550 Q C -1.525 174.478 176.000 0.006 0.000 1.058 550 Q CA -0.612 55.199 55.803 0.012 0.000 0.802 550 Q CB 2.509 31.249 28.738 0.003 0.000 1.303 550 Q HN 0.073 nan 8.270 nan 0.000 0.444 551 D N 0.941 121.350 120.400 0.015 0.000 2.547 551 D HA 0.660 5.301 4.640 0.002 0.000 0.231 551 D C -1.367 174.939 176.300 0.010 0.000 1.099 551 D CA -0.610 53.397 54.000 0.012 0.000 0.901 551 D CB 2.330 43.143 40.800 0.022 0.000 1.478 551 D HN 0.322 nan 8.370 nan 0.000 0.471 552 V N -1.380 118.538 119.914 0.006 0.000 3.114 552 V HA 0.908 5.029 4.120 0.002 0.000 0.308 552 V C -0.584 175.513 176.094 0.005 0.000 1.168 552 V CA -1.283 61.020 62.300 0.006 0.000 1.015 552 V CB 1.296 33.121 31.823 0.003 0.000 1.050 552 V HN 0.688 nan 8.190 nan 0.000 0.433 553 A N 2.584 125.408 122.820 0.005 0.000 2.279 553 A HA 0.652 4.973 4.320 0.002 0.000 0.306 553 A C 0.428 178.013 177.584 0.002 0.000 1.300 553 A CA -0.174 51.865 52.037 0.004 0.000 0.925 553 A CB -0.868 18.135 19.000 0.005 0.000 1.152 553 A HN 1.313 nan 8.150 nan 0.000 0.544 554 N N 1.502 120.202 118.700 0.000 0.000 2.556 554 N HA -0.084 4.657 4.740 0.002 0.000 0.276 554 N C -2.852 172.656 175.510 -0.003 0.000 1.259 554 N CA 0.501 53.550 53.050 -0.002 0.000 0.654 554 N CB -1.061 37.425 38.487 -0.002 0.000 0.889 554 N HN 0.599 nan 8.380 nan 0.000 0.547 555 P HA 0.212 nan 4.420 nan 0.000 0.279 555 P C 0.247 177.543 177.300 -0.006 0.000 1.239 555 P CA -0.073 63.024 63.100 -0.005 0.000 0.789 555 P CB 1.119 32.815 31.700 -0.006 0.000 0.933 556 D N 1.228 121.626 120.400 -0.003 0.000 2.234 556 D HA 0.073 4.714 4.640 0.002 0.000 0.205 556 D C 0.757 177.058 176.300 0.001 0.000 0.962 556 D CA 1.217 55.216 54.000 -0.001 0.000 0.855 556 D CB 0.537 41.338 40.800 0.001 0.000 0.951 556 D HN 0.307 nan 8.370 nan 0.000 0.500 557 I N 0.332 120.902 120.570 0.001 0.000 2.908 557 I HA 0.242 4.413 4.170 0.002 0.000 0.300 557 I C -1.588 174.529 176.117 0.001 0.000 1.385 557 I CA -0.627 60.676 61.300 0.006 0.000 1.004 557 I CB 2.714 40.723 38.000 0.015 0.000 1.309 557 I HN -0.317 nan 8.210 nan 0.000 0.449 558 I N 6.172 126.745 120.570 0.005 0.000 2.404 558 I HA 0.376 4.548 4.170 0.002 0.000 0.293 558 I C -0.766 175.345 176.117 -0.010 0.000 0.992 558 I CA -0.685 60.611 61.300 -0.007 0.000 1.149 558 I CB 1.795 39.790 38.000 -0.008 0.000 1.315 558 I HN 0.275 nan 8.210 nan 0.000 0.446 559 L N 7.089 128.296 121.223 -0.027 0.000 2.276 559 L HA 0.451 4.792 4.340 0.002 0.000 0.286 559 L C -0.751 176.078 176.870 -0.069 0.000 1.024 559 L CA -0.724 54.094 54.840 -0.037 0.000 0.826 559 L CB 1.440 43.485 42.059 -0.024 0.000 1.211 559 L HN 0.295 nan 8.230 nan 0.000 0.422 560 V N 3.161 123.018 119.914 -0.095 0.000 2.328 560 V HA 0.722 4.843 4.120 0.002 0.000 0.278 560 V C 0.356 176.353 176.094 -0.161 0.000 1.021 560 V CA -0.331 61.898 62.300 -0.118 0.000 0.838 560 V CB 1.094 32.868 31.823 -0.082 0.000 0.999 560 V HN 0.835 nan 8.190 nan 0.000 0.447 561 A N 4.031 126.801 122.820 -0.084 0.000 2.387 561 A HA 1.043 5.365 4.320 0.002 0.000 0.298 561 A C -0.008 177.622 177.584 0.076 0.000 1.165 561 A CA -0.268 51.743 52.037 -0.042 0.000 0.814 561 A CB 2.218 21.200 19.000 -0.030 0.000 1.357 561 A HN 0.886 nan 8.150 nan 0.000 0.443 562 T N -2.958 111.671 114.554 0.126 0.000 2.883 562 T HA 0.691 5.043 4.350 0.002 0.000 0.296 562 T C 0.819 175.582 174.700 0.105 0.000 1.117 562 T CA 0.502 62.701 62.100 0.165 0.000 1.006 562 T CB 0.934 69.976 68.868 0.290 0.000 1.191 562 T HN 2.618 nan 8.240 nan 0.000 0.508 563 G N 2.055 110.919 108.800 0.107 0.000 2.652 563 G HA2 -0.373 3.588 3.960 0.002 0.000 0.318 563 G HA3 -0.373 3.588 3.960 0.002 0.000 0.318 563 G C 1.322 176.249 174.900 0.045 0.000 1.295 563 G CA 1.976 47.125 45.100 0.081 0.000 0.999 563 G HN 2.135 nan 8.290 nan 0.000 0.548 564 S N -0.104 115.611 115.700 0.025 0.000 2.500 564 S HA 0.006 4.477 4.470 0.002 0.000 0.239 564 S C 1.662 176.242 174.600 -0.033 0.000 0.989 564 S CA 2.126 60.318 58.200 -0.013 0.000 0.951 564 S CB 0.021 63.212 63.200 -0.016 0.000 0.759 564 S HN 0.618 nan 8.310 nan 0.000 0.523 565 E N 0.698 120.893 120.200 -0.009 0.000 2.479 565 E HA 0.229 4.581 4.350 0.002 0.000 0.193 565 E C 1.690 178.295 176.600 0.009 0.000 1.049 565 E CA 0.021 56.421 56.400 0.000 0.000 0.870 565 E CB -0.122 29.578 29.700 0.000 0.000 0.944 565 E HN 0.377 nan 8.360 nan 0.000 0.492 566 V N 0.604 120.522 119.914 0.005 0.000 2.307 566 V HA -0.276 3.845 4.120 0.002 0.000 0.245 566 V C 2.041 178.133 176.094 -0.003 0.000 1.045 566 V CA 2.034 64.333 62.300 -0.003 0.000 1.024 566 V CB -0.668 31.157 31.823 0.003 0.000 0.651 566 V HN 0.323 nan 8.190 nan 0.000 0.449 567 S N 0.855 116.552 115.700 -0.005 0.000 2.359 567 S HA -0.292 4.179 4.470 0.002 0.000 0.223 567 S C 1.947 176.542 174.600 -0.009 0.000 1.039 567 S CA 1.877 60.070 58.200 -0.011 0.000 1.042 567 S CB -0.832 62.351 63.200 -0.029 0.000 0.915 567 S HN 0.386 nan 8.310 nan 0.000 0.439 568 L N 2.203 123.420 121.223 -0.010 0.000 2.013 568 L HA -0.105 4.236 4.340 0.002 0.000 0.212 568 L C 2.315 179.207 176.870 0.036 0.000 1.073 568 L CA 1.940 56.790 54.840 0.017 0.000 0.753 568 L CB -1.190 40.896 42.059 0.046 0.000 0.890 568 L HN 0.278 nan 8.230 nan 0.000 0.432 569 S N -1.452 114.267 115.700 0.032 0.000 2.423 569 S HA -0.111 4.360 4.470 0.002 0.000 0.231 569 S C 1.933 176.538 174.600 0.009 0.000 1.014 569 S CA 1.152 59.366 58.200 0.024 0.000 0.965 569 S CB -0.302 62.902 63.200 0.007 0.000 0.785 569 S HN 0.358 nan 8.310 nan 0.000 0.495 570 V N 1.265 121.182 119.914 0.004 0.000 2.453 570 V HA -0.068 4.053 4.120 0.002 0.000 0.247 570 V C 2.488 178.586 176.094 0.006 0.000 1.048 570 V CA 1.465 63.767 62.300 0.003 0.000 1.049 570 V CB -0.524 31.301 31.823 0.004 0.000 0.672 570 V HN 0.291 nan 8.190 nan 0.000 0.457 571 E N 0.696 120.901 120.200 0.007 0.000 2.072 571 E HA -0.123 4.228 4.350 0.002 0.000 0.191 571 E C 2.247 178.852 176.600 0.010 0.000 0.985 571 E CA 1.456 57.861 56.400 0.008 0.000 0.801 571 E CB -0.558 29.146 29.700 0.007 0.000 0.750 571 E HN 0.519 nan 8.360 nan 0.000 0.452 572 A N 0.480 123.309 122.820 0.015 0.000 1.933 572 A HA -0.102 4.219 4.320 0.002 0.000 0.218 572 A C 2.337 179.923 177.584 0.003 0.000 1.175 572 A CA 1.989 54.032 52.037 0.011 0.000 0.628 572 A CB -0.733 18.280 19.000 0.022 0.000 0.814 572 A HN 0.306 nan 8.150 nan 0.000 0.444 573 A N -0.112 122.710 122.820 0.003 0.000 1.929 573 A HA -0.094 4.227 4.320 0.002 0.000 0.216 573 A C 2.075 179.659 177.584 0.000 0.000 1.176 573 A CA 1.582 53.619 52.037 -0.000 0.000 0.628 573 A CB -0.364 18.636 19.000 -0.001 0.000 0.816 573 A HN 0.549 nan 8.150 nan 0.000 0.444 574 K N -0.614 119.787 120.400 0.002 0.000 2.009 574 K HA -0.128 4.193 4.320 0.002 0.000 0.210 574 K C 2.100 178.700 176.600 0.000 0.000 1.049 574 K CA 1.882 58.170 56.287 0.002 0.000 0.929 574 K CB -0.681 31.821 32.500 0.004 0.000 0.714 574 K HN 0.434 nan 8.250 nan 0.000 0.440 575 T N 2.257 116.811 114.554 -0.001 0.000 2.665 575 T HA -0.151 4.200 4.350 0.002 0.000 0.268 575 T C 1.912 176.608 174.700 -0.006 0.000 1.035 575 T CA 1.302 63.400 62.100 -0.004 0.000 1.151 575 T CB -0.272 68.593 68.868 -0.005 0.000 0.862 575 T HN 0.122 nan 8.240 nan 0.000 0.438 576 L N 0.529 121.748 121.223 -0.007 0.000 2.093 576 L HA -0.059 4.283 4.340 0.002 0.000 0.208 576 L C 3.031 179.898 176.870 -0.006 0.000 1.085 576 L CA 1.021 55.856 54.840 -0.009 0.000 0.755 576 L CB -0.681 41.373 42.059 -0.009 0.000 0.904 576 L HN 0.252 nan 8.230 nan 0.000 0.435 577 A N 0.276 123.094 122.820 -0.003 0.000 1.877 577 A HA -0.215 4.106 4.320 0.002 0.000 0.216 577 A C 2.589 180.172 177.584 -0.002 0.000 1.186 577 A CA 1.815 53.851 52.037 -0.002 0.000 0.620 577 A CB -0.837 18.163 19.000 0.000 0.000 0.822 577 A HN 0.387 nan 8.150 nan 0.000 0.443 578 A N 0.321 123.140 122.820 -0.002 0.000 1.896 578 A HA -0.252 4.069 4.320 0.002 0.000 0.220 578 A C 1.873 179.454 177.584 -0.004 0.000 1.206 578 A CA 2.034 54.070 52.037 -0.002 0.000 0.647 578 A CB -0.607 18.391 19.000 -0.003 0.000 0.828 578 A HN 0.574 nan 8.150 nan 0.000 0.455 579 K N -0.326 120.070 120.400 -0.006 0.000 2.591 579 K HA 0.077 4.398 4.320 0.002 0.000 0.197 579 K C 0.135 176.732 176.600 -0.006 0.000 1.026 579 K CA 0.347 56.630 56.287 -0.007 0.000 1.127 579 K CB -0.483 32.011 32.500 -0.010 0.000 0.871 579 K HN 0.600 nan 8.250 nan 0.000 0.507 580 N N 0.852 119.550 118.700 -0.004 0.000 2.725 580 N HA -0.195 4.547 4.740 0.002 0.000 0.249 580 N C -0.996 174.512 175.510 -0.003 0.000 1.103 580 N CA 0.215 53.263 53.050 -0.003 0.000 0.707 580 N CB -0.560 37.925 38.487 -0.003 0.000 1.043 580 N HN 0.132 nan 8.380 nan 0.000 0.553 581 I N 1.261 121.829 120.570 -0.004 0.000 2.437 581 I HA 0.221 4.392 4.170 0.002 0.000 0.298 581 I C 0.260 176.375 176.117 -0.002 0.000 0.984 581 I CA -0.082 61.217 61.300 -0.003 0.000 1.214 581 I CB 1.500 39.498 38.000 -0.004 0.000 1.365 581 I HN -0.083 nan 8.210 nan 0.000 0.469 582 K N 4.973 125.372 120.400 -0.002 0.000 2.293 582 K HA 0.768 5.090 4.320 0.002 0.000 0.267 582 K C -0.864 175.735 176.600 -0.002 0.000 1.010 582 K CA -0.264 56.022 56.287 -0.001 0.000 0.875 582 K CB 1.546 34.045 32.500 -0.001 0.000 1.106 582 K HN 0.663 nan 8.250 nan 0.000 0.450 583 A N 3.177 125.995 122.820 -0.003 0.000 2.342 583 A HA 0.591 4.912 4.320 0.002 0.000 0.323 583 A C -0.806 176.774 177.584 -0.008 0.000 1.125 583 A CA -0.796 51.237 52.037 -0.005 0.000 0.785 583 A CB 0.889 19.886 19.000 -0.006 0.000 1.221 583 A HN 0.776 nan 8.150 nan 0.000 0.463 584 R N 1.830 122.323 120.500 -0.012 0.000 2.428 584 R HA 0.639 4.980 4.340 0.002 0.000 0.294 584 R C -1.557 174.725 176.300 -0.030 0.000 1.000 584 R CA -0.229 55.861 56.100 -0.017 0.000 0.960 584 R CB 1.211 31.501 30.300 -0.017 0.000 1.076 584 R HN 0.425 nan 8.270 nan 0.000 0.475 585 V N 4.967 124.858 119.914 -0.039 0.000 2.448 585 V HA 0.407 4.528 4.120 0.002 0.000 0.295 585 V C -0.603 175.430 176.094 -0.102 0.000 1.025 585 V CA -0.790 61.475 62.300 -0.058 0.000 0.859 585 V CB 1.758 33.555 31.823 -0.043 0.000 0.988 585 V HN 0.573 nan 8.190 nan 0.000 0.431 586 V N 3.358 123.189 119.914 -0.139 0.000 2.495 586 V HA 0.494 4.615 4.120 0.002 0.000 0.298 586 V C 0.158 176.086 176.094 -0.277 0.000 1.031 586 V CA -0.311 61.855 62.300 -0.223 0.000 0.871 586 V CB 2.056 33.759 31.823 -0.201 0.000 0.988 586 V HN 0.861 nan 8.190 nan 0.000 0.432 587 S N 4.261 119.676 115.700 -0.475 0.000 2.462 587 S HA 0.652 5.123 4.470 0.002 0.000 0.294 587 S C -0.491 173.912 174.600 -0.329 0.000 1.144 587 S CA -0.437 57.519 58.200 -0.407 0.000 1.088 587 S CB 0.663 63.508 63.200 -0.592 0.000 1.009 587 S HN 0.664 nan 8.310 nan 0.000 0.484 588 L N 8.075 129.211 121.223 -0.145 0.000 2.732 588 L HA 0.416 4.757 4.340 0.002 0.000 0.246 588 L C -1.602 175.278 176.870 0.016 0.000 1.407 588 L CA -1.734 53.005 54.840 -0.167 0.000 0.861 588 L CB 1.308 43.166 42.059 -0.336 0.000 1.161 588 L HN 0.548 nan 8.230 nan 0.000 0.510 589 P HA -0.144 nan 4.420 nan 0.000 0.217 589 P C -0.092 177.155 177.300 -0.089 0.000 1.148 589 P CA 1.148 64.363 63.100 0.192 0.000 0.828 589 P CB 0.231 32.234 31.700 0.505 0.000 0.783 590 D N -2.302 117.899 120.400 -0.332 0.000 2.736 590 D HA 0.188 4.829 4.640 0.002 0.000 0.243 590 D C 0.556 176.830 176.300 -0.043 0.000 1.304 590 D CA -0.694 53.016 54.000 -0.483 0.000 0.934 590 D CB 0.545 40.501 40.800 -1.407 0.000 1.382 590 D HN -0.358 nan 8.370 nan 0.000 0.571 591 F N 2.458 122.315 119.950 -0.154 0.000 2.120 591 F HA -0.079 4.449 4.527 0.002 0.000 0.300 591 F C 1.939 177.823 175.800 0.139 0.000 1.095 591 F CA 0.669 58.685 58.000 0.026 0.000 1.249 591 F CB -0.937 38.101 39.000 0.063 0.000 0.995 591 F HN 0.500 nan 8.300 nan 0.000 0.480 592 F N 1.123 121.147 119.950 0.123 0.000 2.010 592 F HA -0.271 4.257 4.527 0.002 0.000 0.296 592 F C 2.530 178.362 175.800 0.053 0.000 1.146 592 F CA 2.523 60.558 58.000 0.058 0.000 1.181 592 F CB -1.058 37.928 39.000 -0.024 0.000 0.965 592 F HN -0.144 nan 8.300 nan 0.000 0.480 593 T N 0.857 115.419 114.554 0.014 0.000 2.778 593 T HA -0.242 4.109 4.350 0.002 0.000 0.269 593 T C 1.620 176.321 174.700 0.003 0.000 1.050 593 T CA 1.620 63.708 62.100 -0.020 0.000 1.137 593 T CB -0.738 68.190 68.868 0.101 0.000 0.860 593 T HN 0.374 nan 8.240 nan 0.000 0.468 594 F N 2.409 122.318 119.950 -0.068 0.000 2.098 594 F HA -0.031 4.497 4.527 0.002 0.000 0.294 594 F C 1.792 177.583 175.800 -0.015 0.000 1.107 594 F CA 1.095 59.090 58.000 -0.009 0.000 1.234 594 F CB -0.376 38.586 39.000 -0.065 0.000 1.002 594 F HN 0.017 nan 8.300 nan 0.000 0.472 595 D N 0.459 120.800 120.400 -0.099 0.000 2.311 595 D HA -0.149 4.492 4.640 0.002 0.000 0.212 595 D C 1.802 177.948 176.300 -0.257 0.000 0.972 595 D CA 1.011 54.902 54.000 -0.182 0.000 0.887 595 D CB -0.363 40.410 40.800 -0.046 0.000 0.915 595 D HN 0.400 nan 8.370 nan 0.000 0.497 596 K N 0.211 120.421 120.400 -0.316 0.000 2.525 596 K HA 0.002 4.323 4.320 0.002 0.000 0.192 596 K C 0.572 177.054 176.600 -0.196 0.000 1.029 596 K CA 0.156 56.273 56.287 -0.282 0.000 1.029 596 K CB 0.265 32.559 32.500 -0.344 0.000 0.814 596 K HN 0.145 nan 8.250 nan 0.000 0.503 597 Q N 1.125 120.792 119.800 -0.222 0.000 2.306 597 Q HA 0.185 4.526 4.340 0.002 0.000 0.241 597 Q C -2.332 173.597 176.000 -0.119 0.000 0.948 597 Q CA -2.484 53.216 55.803 -0.172 0.000 0.886 597 Q CB -0.003 28.661 28.738 -0.123 0.000 1.227 597 Q HN 0.022 nan 8.270 nan 0.000 0.457 598 P HA -0.100 nan 4.420 nan 0.000 0.262 598 P C 0.847 178.145 177.300 -0.003 0.000 1.182 598 P CA -0.047 63.039 63.100 -0.022 0.000 0.761 598 P CB 0.527 32.228 31.700 0.003 0.000 0.795 599 L N 4.492 125.693 121.223 -0.038 0.000 2.051 599 L HA -0.232 4.109 4.340 0.002 0.000 0.214 599 L C 2.384 179.241 176.870 -0.020 0.000 1.076 599 L CA 2.075 56.886 54.840 -0.048 0.000 0.758 599 L CB -1.216 40.817 42.059 -0.043 0.000 0.890 599 L HN 0.530 nan 8.230 nan 0.000 0.433 600 E N -1.746 118.459 120.200 0.009 0.000 2.114 600 E HA -0.353 3.998 4.350 0.002 0.000 0.199 600 E C 2.236 178.868 176.600 0.053 0.000 1.008 600 E CA 2.046 58.462 56.400 0.027 0.000 0.810 600 E CB -0.498 29.223 29.700 0.035 0.000 0.739 600 E HN 0.683 nan 8.360 nan 0.000 0.456 601 Y N 1.147 121.425 120.300 -0.035 0.000 2.184 601 Y HA -0.086 4.465 4.550 0.002 0.000 0.290 601 Y C 2.320 178.221 175.900 0.001 0.000 1.129 601 Y CA 1.797 59.887 58.100 -0.015 0.000 1.144 601 Y CB -0.167 38.273 38.460 -0.035 0.000 0.995 601 Y HN -0.084 nan 8.280 nan 0.000 0.513 602 R N 0.220 120.597 120.500 -0.205 0.000 2.091 602 R HA -0.174 4.168 4.340 0.002 0.000 0.238 602 R C 2.259 178.504 176.300 -0.091 0.000 1.136 602 R CA 1.824 57.772 56.100 -0.253 0.000 0.959 602 R CB -0.858 29.241 30.300 -0.334 0.000 0.856 602 R HN 0.406 nan 8.270 nan 0.000 0.437 603 L N 1.292 122.472 121.223 -0.073 0.000 2.450 603 L HA -0.125 4.216 4.340 0.002 0.000 0.224 603 L C 2.457 179.294 176.870 -0.055 0.000 1.149 603 L CA 1.071 55.889 54.840 -0.036 0.000 0.816 603 L CB -0.328 41.717 42.059 -0.023 0.000 0.932 603 L HN 0.306 nan 8.230 nan 0.000 0.449 604 S N -1.926 113.706 115.700 -0.113 0.000 2.439 604 S HA -0.044 4.427 4.470 0.002 0.000 0.224 604 S C 1.816 176.352 174.600 -0.106 0.000 1.029 604 S CA 0.347 58.490 58.200 -0.095 0.000 0.946 604 S CB -0.251 62.893 63.200 -0.094 0.000 0.797 604 S HN 0.121 nan 8.310 nan 0.000 0.504 605 V N 1.756 121.567 119.914 -0.172 0.000 2.270 605 V HA 0.134 4.255 4.120 0.002 0.000 0.245 605 V C 1.153 177.213 176.094 -0.058 0.000 1.043 605 V CA 1.236 63.465 62.300 -0.119 0.000 1.014 605 V CB -0.577 31.177 31.823 -0.114 0.000 0.645 605 V HN 0.486 nan 8.190 nan 0.000 0.447 606 L N 3.037 124.252 121.223 -0.013 0.000 2.504 606 L HA 0.351 4.692 4.340 0.002 0.000 0.249 606 L C -2.357 174.523 176.870 0.016 0.000 1.120 606 L CA -1.496 53.349 54.840 0.009 0.000 0.997 606 L CB 0.910 42.999 42.059 0.050 0.000 1.349 606 L HN 0.210 nan 8.230 nan 0.000 0.439 607 P HA 0.095 nan 4.420 nan 0.000 0.274 607 P C -0.725 176.590 177.300 0.024 0.000 1.237 607 P CA -0.393 62.711 63.100 0.007 0.000 0.793 607 P CB 1.238 32.936 31.700 -0.003 0.000 0.977 608 D N 1.148 121.558 120.400 0.017 0.000 2.372 608 D HA 0.075 4.716 4.640 0.002 0.000 0.243 608 D C 0.684 176.984 176.300 -0.001 0.000 1.121 608 D CA 0.661 54.672 54.000 0.018 0.000 0.898 608 D CB -0.313 40.490 40.800 0.007 0.000 1.202 608 D HN 0.325 nan 8.370 nan 0.000 0.428 609 N N -0.329 118.361 118.700 -0.018 0.000 2.818 609 N HA -0.137 4.604 4.740 0.002 0.000 0.250 609 N C -1.312 174.157 175.510 -0.069 0.000 1.108 609 N CA 0.468 53.484 53.050 -0.056 0.000 0.745 609 N CB -1.307 37.158 38.487 -0.037 0.000 1.104 609 N HN 0.126 nan 8.380 nan 0.000 0.557 610 V N -0.056 119.821 119.914 -0.062 0.000 2.656 610 V HA 0.544 4.665 4.120 0.002 0.000 0.307 610 V C -2.059 173.960 176.094 -0.125 0.000 1.051 610 V CA -1.679 60.580 62.300 -0.068 0.000 0.893 610 V CB 2.457 34.268 31.823 -0.021 0.000 0.999 610 V HN -0.122 nan 8.190 nan 0.000 0.426 611 P HA 0.295 nan 4.420 nan 0.000 0.268 611 P C -0.861 176.465 177.300 0.043 0.000 1.204 611 P CA 0.281 63.242 63.100 -0.231 0.000 0.768 611 P CB 0.910 32.518 31.700 -0.153 0.000 0.842 612 I N 3.707 124.429 120.570 0.254 0.000 2.433 612 I HA 0.493 4.664 4.170 0.002 0.000 0.292 612 I C 0.361 176.559 176.117 0.135 0.000 1.001 612 I CA -0.743 60.655 61.300 0.163 0.000 1.119 612 I CB 1.933 40.020 38.000 0.145 0.000 1.289 612 I HN 0.246 nan 8.210 nan 0.000 0.438 613 M N 5.580 125.215 119.600 0.058 0.000 2.393 613 M HA 0.485 4.966 4.480 0.002 0.000 0.299 613 M C -0.926 175.340 176.300 -0.058 0.000 1.103 613 M CA -0.390 54.928 55.300 0.031 0.000 0.910 613 M CB 2.095 34.717 32.600 0.036 0.000 1.659 613 M HN 0.681 nan 8.290 nan 0.000 0.445 614 S N 3.388 118.995 115.700 -0.155 0.000 2.509 614 S HA 0.800 5.271 4.470 0.002 0.000 0.297 614 S C -0.997 173.388 174.600 -0.358 0.000 1.118 614 S CA -0.687 57.251 58.200 -0.436 0.000 1.074 614 S CB 1.729 64.387 63.200 -0.903 0.000 1.038 614 S HN 0.536 nan 8.310 nan 0.000 0.498 615 V N 2.554 122.266 119.914 -0.337 0.000 2.407 615 V HA 0.691 4.812 4.120 0.002 0.000 0.291 615 V C -0.327 175.667 176.094 -0.166 0.000 1.018 615 V CA -0.328 61.919 62.300 -0.088 0.000 0.842 615 V CB 0.896 32.756 31.823 0.062 0.000 0.996 615 V HN 1.052 nan 8.190 nan 0.000 0.426 616 E N 2.971 123.065 120.200 -0.176 0.000 2.422 616 E HA 0.294 4.646 4.350 0.002 0.000 0.289 616 E C -0.643 175.694 176.600 -0.439 0.000 0.985 616 E CA -0.611 55.665 56.400 -0.206 0.000 0.812 616 E CB 2.529 32.225 29.700 -0.007 0.000 1.226 616 E HN 0.531 nan 8.360 nan 0.000 0.419 617 V N 2.429 121.982 119.914 -0.601 0.000 3.273 617 V HA 0.388 4.509 4.120 0.002 0.000 0.379 617 V C -0.187 175.632 176.094 -0.459 0.000 1.256 617 V CA 0.173 61.983 62.300 -0.817 0.000 1.455 617 V CB -1.372 29.978 31.823 -0.789 0.000 1.247 617 V HN 0.401 nan 8.190 nan 0.000 0.469 618 L N 0.216 121.272 121.223 -0.278 0.000 2.389 618 L HA 0.868 5.209 4.340 0.002 0.000 0.249 618 L C 0.602 177.427 176.870 -0.075 0.000 1.083 618 L CA -0.640 54.102 54.840 -0.164 0.000 0.876 618 L CB 1.507 43.518 42.059 -0.081 0.000 1.489 618 L HN 0.150 nan 8.230 nan 0.000 0.412 619 A N -0.335 122.455 122.820 -0.050 0.000 2.584 619 A HA 0.240 4.561 4.320 0.002 0.000 0.239 619 A C 1.150 178.820 177.584 0.143 0.000 1.043 619 A CA 0.695 52.732 52.037 0.000 0.000 0.756 619 A CB -0.194 18.784 19.000 -0.036 0.000 0.963 619 A HN 0.879 nan 8.150 nan 0.000 0.511 620 T N -0.419 114.220 114.554 0.141 0.000 3.055 620 T HA -0.114 4.237 4.350 0.002 0.000 0.265 620 T C 1.569 176.439 174.700 0.283 0.000 1.111 620 T CA 1.389 63.643 62.100 0.257 0.000 1.118 620 T CB -0.953 68.000 68.868 0.142 0.000 0.909 620 T HN 1.015 nan 8.240 nan 0.000 0.501 621 T N 0.725 115.371 114.554 0.153 0.000 2.869 621 T HA -0.195 4.156 4.350 0.002 0.000 0.270 621 T C 2.169 176.934 174.700 0.108 0.000 1.082 621 T CA 1.273 63.435 62.100 0.104 0.000 1.123 621 T CB -1.597 67.294 68.868 0.038 0.000 0.856 621 T HN 0.809 nan 8.240 nan 0.000 0.499 622 C N -2.333 117.037 119.300 0.118 0.000 2.594 622 C HA 0.405 4.867 4.460 0.002 0.000 0.265 622 C C 2.000 177.033 174.990 0.072 0.000 1.351 622 C CA -1.443 57.602 59.018 0.045 0.000 1.744 622 C CB -2.135 25.565 27.740 -0.067 0.000 1.890 622 C HN 0.644 nan 8.230 nan 0.000 0.551 623 W N 1.729 123.124 121.300 0.158 0.000 3.256 623 W HA 0.290 4.952 4.660 0.002 0.000 0.269 623 W C 2.292 178.816 176.519 0.009 0.000 1.310 623 W CA 0.335 57.758 57.345 0.129 0.000 1.673 623 W CB -0.195 29.356 29.460 0.152 0.000 1.115 623 W HN 0.454 nan 8.180 nan 0.000 0.686 624 G N 1.252 110.160 108.800 0.180 0.000 2.471 624 G HA2 -0.251 3.710 3.960 0.002 0.000 0.219 624 G HA3 -0.251 3.710 3.960 0.002 0.000 0.219 624 G C 1.482 176.346 174.900 -0.060 0.000 1.125 624 G CA 0.866 46.004 45.100 0.064 0.000 0.775 624 G HN 0.390 nan 8.290 nan 0.000 0.548 625 K N -1.020 119.254 120.400 -0.210 0.000 2.426 625 K HA 0.169 4.490 4.320 0.002 0.000 0.193 625 K C 0.908 177.175 176.600 -0.555 0.000 1.028 625 K CA 0.456 56.477 56.287 -0.443 0.000 1.047 625 K CB 0.015 32.116 32.500 -0.665 0.000 0.821 625 K HN 0.387 nan 8.250 nan 0.000 0.513 626 Y N 0.420 120.682 120.300 -0.063 0.000 2.441 626 Y HA 0.406 4.957 4.550 0.002 0.000 0.266 626 Y C 0.866 176.731 175.900 -0.059 0.000 1.093 626 Y CA -0.554 57.505 58.100 -0.067 0.000 1.246 626 Y CB 0.813 39.215 38.460 -0.096 0.000 1.262 626 Y HN 0.116 nan 8.280 nan 0.000 0.518 627 A N -0.950 121.935 122.820 0.108 0.000 2.344 627 A HA 0.608 4.929 4.320 0.002 0.000 0.307 627 A C -0.357 177.148 177.584 -0.133 0.000 1.151 627 A CA -0.351 51.693 52.037 0.011 0.000 0.842 627 A CB 0.681 19.744 19.000 0.106 0.000 1.350 627 A HN 0.327 nan 8.150 nan 0.000 0.459 628 H N -0.848 118.264 119.070 0.071 0.000 2.406 628 H HA 0.206 4.763 4.556 0.002 0.000 0.304 628 H C 0.111 175.542 175.328 0.171 0.000 1.042 628 H CA 0.792 56.901 56.048 0.101 0.000 1.360 628 H CB 0.339 30.089 29.762 -0.019 0.000 1.448 628 H HN 0.442 nan 8.280 nan 0.000 0.553 629 Q N 0.090 120.037 119.800 0.245 0.000 2.399 629 Q HA 0.554 4.896 4.340 0.002 0.000 0.276 629 Q C -0.941 175.102 176.000 0.071 0.000 1.098 629 Q CA -0.602 55.282 55.803 0.135 0.000 0.827 629 Q CB 2.807 31.612 28.738 0.112 0.000 1.386 629 Q HN 0.053 nan 8.270 nan 0.000 0.443 630 S N 1.036 116.763 115.700 0.045 0.000 2.614 630 S HA 0.555 5.026 4.470 0.002 0.000 0.288 630 S C -1.558 173.104 174.600 0.103 0.000 1.137 630 S CA -0.538 57.672 58.200 0.018 0.000 0.992 630 S CB 0.856 64.071 63.200 0.025 0.000 1.026 630 S HN 0.435 nan 8.310 nan 0.000 0.486 631 F N 3.093 122.987 119.950 -0.094 0.000 2.402 631 F HA 0.831 5.360 4.527 0.002 0.000 0.355 631 F C 0.286 176.175 175.800 0.147 0.000 1.123 631 F CA -0.544 57.431 58.000 -0.041 0.000 1.021 631 F CB 0.689 39.603 39.000 -0.143 0.000 1.160 631 F HN 0.687 nan 8.300 nan 0.000 0.451 632 G N 5.485 114.376 108.800 0.151 0.000 2.634 632 G HA2 0.561 4.522 3.960 0.002 0.000 0.309 632 G HA3 0.561 4.522 3.960 0.002 0.000 0.309 632 G C -1.977 172.955 174.900 0.053 0.000 1.299 632 G CA -0.822 44.308 45.100 0.050 0.000 0.798 632 G HN 0.526 nan 8.290 nan 0.000 0.490 633 I N 0.813 121.328 120.570 -0.090 0.000 2.468 633 I HA 0.341 4.512 4.170 0.002 0.000 0.285 633 I C -1.010 175.021 176.117 -0.143 0.000 1.039 633 I CA -0.541 60.664 61.300 -0.159 0.000 1.074 633 I CB 2.383 40.110 38.000 -0.456 0.000 1.228 633 I HN 0.356 nan 8.210 nan 0.000 0.436 634 D N 6.056 126.407 120.400 -0.082 0.000 2.623 634 D HA 0.155 4.796 4.640 0.002 0.000 0.252 634 D C 0.138 176.365 176.300 -0.121 0.000 1.294 634 D CA -0.039 53.900 54.000 -0.103 0.000 0.824 634 D CB 0.754 41.527 40.800 -0.044 0.000 1.070 634 D HN 0.571 nan 8.370 nan 0.000 0.487 635 R N -1.350 119.091 120.500 -0.099 0.000 2.939 635 R HA 0.626 4.967 4.340 0.002 0.000 0.254 635 R C -0.331 175.922 176.300 -0.078 0.000 1.123 635 R CA -0.735 55.345 56.100 -0.034 0.000 1.020 635 R CB 0.648 31.035 30.300 0.145 0.000 1.206 635 R HN -0.324 nan 8.270 nan 0.000 0.491 636 F N -0.372 119.616 119.950 0.063 0.000 2.375 636 F HA 0.434 4.962 4.527 0.002 0.000 0.313 636 F C 1.649 177.533 175.800 0.140 0.000 1.176 636 F CA 0.634 58.660 58.000 0.044 0.000 1.142 636 F CB 0.660 39.690 39.000 0.051 0.000 1.275 636 F HN 0.773 nan 8.300 nan 0.000 0.544 637 G N -0.364 108.620 108.800 0.307 0.000 2.928 637 G HA2 0.627 4.588 3.960 0.002 0.000 0.163 637 G HA3 0.627 4.588 3.960 0.002 0.000 0.163 637 G C -1.284 173.848 174.900 0.386 0.000 1.573 637 G CA 0.061 45.364 45.100 0.337 0.000 1.084 637 G HN 0.957 nan 8.290 nan 0.000 0.569 638 A N -2.244 120.726 122.820 0.250 0.000 2.583 638 A HA 0.603 4.924 4.320 0.002 0.000 0.292 638 A C -0.687 176.916 177.584 0.032 0.000 1.045 638 A CA -0.355 51.748 52.037 0.110 0.000 0.672 638 A CB 0.679 19.686 19.000 0.011 0.000 1.283 638 A HN 0.816 nan 8.150 nan 0.000 0.419 639 S N 0.189 115.879 115.700 -0.017 0.000 2.439 639 S HA 0.681 5.152 4.470 0.002 0.000 0.282 639 S C 0.390 174.957 174.600 -0.055 0.000 1.170 639 S CA 0.493 58.676 58.200 -0.028 0.000 1.054 639 S CB 0.643 63.825 63.200 -0.030 0.000 0.956 639 S HN 1.796 nan 8.310 nan 0.000 0.490 640 G N 2.622 111.399 108.800 -0.038 0.000 2.495 640 G HA2 0.389 4.350 3.960 0.002 0.000 0.294 640 G HA3 0.389 4.350 3.960 0.002 0.000 0.294 640 G C -1.828 173.069 174.900 -0.005 0.000 1.397 640 G CA -0.979 44.097 45.100 -0.041 0.000 0.790 640 G HN 0.357 nan 8.290 nan 0.000 0.486 641 K N 0.801 121.207 120.400 0.009 0.000 2.484 641 K HA 0.331 4.653 4.320 0.002 0.000 0.280 641 K C 1.591 178.235 176.600 0.074 0.000 1.013 641 K CA 0.402 56.712 56.287 0.038 0.000 1.029 641 K CB 1.043 33.569 32.500 0.043 0.000 0.902 641 K HN 0.737 nan 8.250 nan 0.000 0.481 642 A N 7.027 129.906 122.820 0.098 0.000 1.915 642 A HA -0.180 4.142 4.320 0.002 0.000 0.220 642 A C -0.447 177.326 177.584 0.315 0.000 1.198 642 A CA 1.603 53.741 52.037 0.168 0.000 0.647 642 A CB -1.275 17.849 19.000 0.207 0.000 0.825 642 A HN 0.622 nan 8.150 nan 0.000 0.456 643 P HA -0.139 nan 4.420 nan 0.000 0.218 643 P C 0.907 178.365 177.300 0.263 0.000 1.149 643 P CA 1.428 64.695 63.100 0.278 0.000 0.817 643 P CB -0.174 31.612 31.700 0.144 0.000 0.785 644 E N -0.251 120.055 120.200 0.177 0.000 2.150 644 E HA -0.068 4.283 4.350 0.002 0.000 0.193 644 E C 2.070 178.774 176.600 0.174 0.000 0.985 644 E CA 0.757 57.240 56.400 0.137 0.000 0.814 644 E CB -0.433 29.299 29.700 0.053 0.000 0.752 644 E HN 0.074 nan 8.360 nan 0.000 0.466 645 V N 0.619 120.635 119.914 0.170 0.000 2.453 645 V HA -0.193 3.928 4.120 0.002 0.000 0.247 645 V C 1.808 178.114 176.094 0.353 0.000 1.048 645 V CA 1.416 63.840 62.300 0.208 0.000 1.049 645 V CB -0.465 31.412 31.823 0.090 0.000 0.672 645 V HN 0.163 nan 8.190 nan 0.000 0.457 646 F N 0.629 120.762 119.950 0.305 0.000 2.102 646 F HA -0.148 4.380 4.527 0.002 0.000 0.298 646 F C 2.480 178.486 175.800 0.343 0.000 1.105 646 F CA 1.980 60.167 58.000 0.313 0.000 1.239 646 F CB -0.448 38.669 39.000 0.195 0.000 0.991 646 F HN -0.018 nan 8.300 nan 0.000 0.474 647 K N -0.285 120.389 120.400 0.456 0.000 2.063 647 K HA -0.238 4.083 4.320 0.002 0.000 0.208 647 K C 2.239 179.007 176.600 0.281 0.000 1.048 647 K CA 1.533 58.007 56.287 0.312 0.000 0.928 647 K CB -0.555 32.083 32.500 0.229 0.000 0.713 647 K HN 0.217 nan 8.250 nan 0.000 0.442 648 F N 0.982 120.981 119.950 0.082 0.000 2.069 648 F HA -0.197 4.331 4.527 0.002 0.000 0.298 648 F C 1.426 177.165 175.800 -0.102 0.000 1.113 648 F CA 1.521 59.468 58.000 -0.088 0.000 1.214 648 F CB -0.579 38.267 39.000 -0.257 0.000 0.978 648 F HN -0.064 nan 8.300 nan 0.000 0.474 649 F N 0.926 120.883 119.950 0.012 0.000 2.795 649 F HA 0.247 4.775 4.527 0.002 0.000 0.303 649 F C 1.950 177.824 175.800 0.124 0.000 1.186 649 F CA 0.763 58.725 58.000 -0.062 0.000 1.415 649 F CB -0.580 38.496 39.000 0.126 0.000 1.106 649 F HN 0.275 nan 8.300 nan 0.000 0.558 650 G N -0.501 108.438 108.800 0.233 0.000 2.179 650 G HA2 -0.336 3.625 3.960 0.002 0.000 0.260 650 G HA3 -0.336 3.625 3.960 0.002 0.000 0.260 650 G C 0.248 175.295 174.900 0.244 0.000 0.977 650 G CA -0.450 44.765 45.100 0.192 0.000 0.641 650 G HN 0.253 nan 8.290 nan 0.000 0.533 651 F N 2.337 122.496 119.950 0.349 0.000 2.515 651 F HA 0.580 5.108 4.527 0.002 0.000 0.353 651 F C 0.918 176.857 175.800 0.232 0.000 1.213 651 F CA 0.465 58.635 58.000 0.284 0.000 1.194 651 F CB 1.121 40.253 39.000 0.221 0.000 1.488 651 F HN -0.015 nan 8.300 nan 0.000 0.619 652 T N 3.149 117.854 114.554 0.253 0.000 2.896 652 T HA 0.270 4.621 4.350 0.002 0.000 0.297 652 T C -1.871 172.891 174.700 0.104 0.000 1.108 652 T CA -1.608 60.584 62.100 0.153 0.000 1.004 652 T CB 2.174 71.115 68.868 0.122 0.000 1.159 652 T HN 0.018 nan 8.240 nan 0.000 0.499 653 P HA -0.112 nan 4.420 nan 0.000 0.215 653 P C 1.296 178.608 177.300 0.020 0.000 1.153 653 P CA 0.903 64.027 63.100 0.040 0.000 0.853 653 P CB 0.264 31.978 31.700 0.025 0.000 0.788 654 E N -0.816 119.391 120.200 0.011 0.000 2.371 654 E HA 0.031 4.382 4.350 0.002 0.000 0.194 654 E C 2.097 178.671 176.600 -0.043 0.000 1.012 654 E CA 1.216 57.608 56.400 -0.013 0.000 0.860 654 E CB -1.486 28.209 29.700 -0.008 0.000 0.811 654 E HN 0.211 nan 8.360 nan 0.000 0.502 655 G N 1.478 110.257 108.800 -0.034 0.000 2.408 655 G HA2 -0.107 3.854 3.960 0.002 0.000 0.215 655 G HA3 -0.107 3.854 3.960 0.002 0.000 0.215 655 G C 1.730 176.490 174.900 -0.234 0.000 1.156 655 G CA 0.658 45.695 45.100 -0.106 0.000 0.793 655 G HN 0.193 nan 8.290 nan 0.000 0.535 656 V N 1.514 121.381 119.914 -0.080 0.000 2.358 656 V HA -0.071 4.050 4.120 0.002 0.000 0.246 656 V C 3.296 179.323 176.094 -0.111 0.000 1.047 656 V CA 1.951 64.216 62.300 -0.059 0.000 1.035 656 V CB -0.650 31.246 31.823 0.121 0.000 0.658 656 V HN 0.444 nan 8.190 nan 0.000 0.452 657 A N -0.417 122.361 122.820 -0.070 0.000 1.877 657 A HA -0.268 4.053 4.320 0.002 0.000 0.216 657 A C 2.297 179.825 177.584 -0.094 0.000 1.186 657 A CA 1.924 53.924 52.037 -0.062 0.000 0.620 657 A CB -0.573 18.405 19.000 -0.037 0.000 0.822 657 A HN 0.597 nan 8.150 nan 0.000 0.443 658 E N -0.180 119.947 120.200 -0.121 0.000 2.097 658 E HA -0.275 4.076 4.350 0.002 0.000 0.196 658 E C 2.252 178.751 176.600 -0.168 0.000 1.000 658 E CA 1.522 57.842 56.400 -0.133 0.000 0.804 658 E CB -0.126 29.486 29.700 -0.146 0.000 0.740 658 E HN 0.605 nan 8.360 nan 0.000 0.454 659 R N -0.087 120.257 120.500 -0.260 0.000 2.081 659 R HA -0.100 4.242 4.340 0.002 0.000 0.235 659 R C 2.469 178.661 176.300 -0.180 0.000 1.131 659 R CA 1.272 57.190 56.100 -0.304 0.000 0.960 659 R CB -0.339 29.635 30.300 -0.544 0.000 0.856 659 R HN 0.200 nan 8.270 nan 0.000 0.436 660 A N 1.013 123.755 122.820 -0.129 0.000 1.883 660 A HA -0.244 4.077 4.320 0.002 0.000 0.217 660 A C 2.049 179.614 177.584 -0.032 0.000 1.186 660 A CA 1.378 53.381 52.037 -0.056 0.000 0.624 660 A CB -0.470 18.508 19.000 -0.037 0.000 0.822 660 A HN 0.345 nan 8.150 nan 0.000 0.444 661 Q N -0.443 119.330 119.800 -0.045 0.000 2.061 661 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 661 Q C 2.006 177.994 176.000 -0.021 0.000 0.984 661 Q CA 1.522 57.308 55.803 -0.028 0.000 0.846 661 Q CB -0.243 28.472 28.738 -0.039 0.000 0.902 661 Q HN 0.502 nan 8.270 nan 0.000 0.421 662 K N 0.144 120.513 120.400 -0.051 0.000 2.103 662 K HA -0.099 4.222 4.320 0.002 0.000 0.207 662 K C 2.110 178.706 176.600 -0.006 0.000 1.048 662 K CA 1.448 57.707 56.287 -0.047 0.000 0.930 662 K CB -0.791 31.644 32.500 -0.108 0.000 0.716 662 K HN 0.242 nan 8.250 nan 0.000 0.444 663 T N 2.454 117.009 114.554 0.002 0.000 2.652 663 T HA -0.091 4.260 4.350 0.002 0.000 0.267 663 T C 2.145 176.983 174.700 0.229 0.000 1.039 663 T CA 1.272 63.439 62.100 0.111 0.000 1.153 663 T CB -0.303 68.637 68.868 0.121 0.000 0.863 663 T HN 0.124 nan 8.240 nan 0.000 0.428 664 I N 1.468 122.121 120.570 0.139 0.000 2.118 664 I HA -0.280 3.891 4.170 0.002 0.000 0.241 664 I C 2.963 179.152 176.117 0.119 0.000 1.070 664 I CA 1.494 62.868 61.300 0.123 0.000 1.327 664 I CB -0.563 37.470 38.000 0.056 0.000 1.034 664 I HN 0.230 nan 8.210 nan 0.000 0.405 665 A N 0.367 123.235 122.820 0.081 0.000 1.933 665 A HA -0.262 4.059 4.320 0.002 0.000 0.218 665 A C 2.228 179.850 177.584 0.064 0.000 1.175 665 A CA 1.513 53.582 52.037 0.054 0.000 0.628 665 A CB -0.972 18.047 19.000 0.031 0.000 0.814 665 A HN 0.485 nan 8.150 nan 0.000 0.444 666 F N -0.866 119.020 119.950 -0.107 0.000 2.134 666 F HA -0.169 4.359 4.527 0.002 0.000 0.299 666 F C 1.908 177.564 175.800 -0.239 0.000 1.097 666 F CA 1.696 59.559 58.000 -0.228 0.000 1.264 666 F CB -0.258 38.511 39.000 -0.384 0.000 1.001 666 F HN 0.279 nan 8.300 nan 0.000 0.479 667 Y N 0.135 120.440 120.300 0.008 0.000 2.503 667 Y HA 0.158 4.709 4.550 0.002 0.000 0.278 667 Y C 1.046 176.875 175.900 -0.119 0.000 1.111 667 Y CA 0.063 58.087 58.100 -0.126 0.000 1.270 667 Y CB -0.563 37.876 38.460 -0.037 0.000 1.063 667 Y HN -0.283 nan 8.280 nan 0.000 0.548 668 K N 1.082 121.527 120.400 0.074 0.000 2.441 668 K HA -0.023 4.299 4.320 0.002 0.000 0.273 668 K C 1.065 177.660 176.600 -0.008 0.000 1.090 668 K CA 1.417 57.720 56.287 0.026 0.000 1.158 668 K CB -0.232 32.278 32.500 0.016 0.000 0.847 668 K HN 0.641 nan 8.250 nan 0.000 0.483 669 G N 4.095 112.890 108.800 -0.009 0.000 2.349 669 G HA2 -0.211 3.750 3.960 0.002 0.000 0.213 669 G HA3 -0.211 3.750 3.960 0.002 0.000 0.213 669 G C -0.192 174.694 174.900 -0.023 0.000 1.044 669 G CA 0.018 45.106 45.100 -0.021 0.000 0.633 669 G HN 0.660 nan 8.290 nan 0.000 0.506 670 D N 1.842 122.231 120.400 -0.018 0.000 2.368 670 D HA 0.472 5.113 4.640 0.002 0.000 0.240 670 D C 0.843 177.122 176.300 -0.034 0.000 1.169 670 D CA 0.572 54.561 54.000 -0.019 0.000 0.906 670 D CB 0.881 41.689 40.800 0.014 0.000 1.187 670 D HN 0.840 nan 8.370 nan 0.000 0.435 671 K N 0.110 120.487 120.400 -0.037 0.000 2.110 671 K HA 0.578 4.900 4.320 0.002 0.000 0.263 671 K C -1.126 175.427 176.600 -0.078 0.000 0.975 671 K CA -0.700 55.557 56.287 -0.050 0.000 0.895 671 K CB 0.798 33.279 32.500 -0.030 0.000 1.060 671 K HN 0.196 nan 8.250 nan 0.000 0.448 672 L N 3.258 124.414 121.223 -0.111 0.000 2.385 672 L HA 0.398 4.739 4.340 0.002 0.000 0.273 672 L C -0.764 176.087 176.870 -0.032 0.000 0.990 672 L CA -0.942 53.806 54.840 -0.154 0.000 0.821 672 L CB 1.697 43.499 42.059 -0.430 0.000 1.279 672 L HN 0.639 nan 8.230 nan 0.000 0.412 673 I N 1.338 121.936 120.570 0.047 0.000 2.396 673 I HA 0.220 4.391 4.170 0.002 0.000 0.292 673 I C 0.804 176.990 176.117 0.115 0.000 0.999 673 I CA -0.147 61.189 61.300 0.060 0.000 1.310 673 I CB 1.514 39.535 38.000 0.036 0.000 1.404 673 I HN 0.612 nan 8.210 nan 0.000 0.496 674 S N 7.187 122.925 115.700 0.063 0.000 2.549 674 S HA 0.177 4.648 4.470 0.002 0.000 0.283 674 S C -1.515 173.063 174.600 -0.036 0.000 1.320 674 S CA -0.715 57.505 58.200 0.033 0.000 1.058 674 S CB 0.665 63.880 63.200 0.026 0.000 0.882 674 S HN 0.393 nan 8.310 nan 0.000 0.498 675 P HA -0.017 nan 4.420 nan 0.000 0.222 675 P C 1.210 178.455 177.300 -0.092 0.000 1.147 675 P CA 0.796 63.816 63.100 -0.132 0.000 0.790 675 P CB 0.022 31.608 31.700 -0.191 0.000 0.780 676 L N -1.111 120.090 121.223 -0.037 0.000 2.187 676 L HA -0.150 4.191 4.340 0.002 0.000 0.213 676 L C 1.037 177.871 176.870 -0.061 0.000 1.100 676 L CA 1.159 55.985 54.840 -0.024 0.000 0.765 676 L CB -0.865 41.213 42.059 0.031 0.000 0.904 676 L HN 0.027 nan 8.230 nan 0.000 0.437 677 K N 2.539 122.903 120.400 -0.059 0.000 2.383 677 K HA 0.133 4.454 4.320 0.002 0.000 0.286 677 K C -0.333 176.198 176.600 -0.114 0.000 1.051 677 K CA 0.152 56.396 56.287 -0.071 0.000 0.974 677 K CB 0.509 32.982 32.500 -0.046 0.000 0.968 677 K HN 0.170 nan 8.250 nan 0.000 0.475 678 K N 1.106 121.415 120.400 -0.151 0.000 2.203 678 K HA 0.393 4.714 4.320 0.002 0.000 0.251 678 K C 0.452 176.912 176.600 -0.233 0.000 0.944 678 K CA -0.700 55.432 56.287 -0.258 0.000 0.829 678 K CB 1.813 34.097 32.500 -0.360 0.000 1.125 678 K HN 0.429 nan 8.250 nan 0.000 0.430 679 A N 2.182 124.814 122.820 -0.313 0.000 1.929 679 A HA 0.075 4.396 4.320 0.002 0.000 0.216 679 A C 0.481 178.087 177.584 0.037 0.000 1.176 679 A CA 0.942 52.918 52.037 -0.102 0.000 0.628 679 A CB -0.501 18.521 19.000 0.037 0.000 0.816 679 A HN 0.660 nan 8.150 nan 0.000 0.444 680 F N 0.000 119.948 119.950 -0.003 0.000 2.286 680 F HA 0.000 4.528 4.527 0.002 0.000 0.279 680 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 680 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 680 F HN 0.000 nan 8.300 nan 0.000 0.574