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 3mr1_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMIKIHTEKD FIKMRAAGKL AAETLDFITD HVKPNVTTNS LNDLCHNFIT DATA SEQUENCE SHNAIPAPLN YKGFPKSICT SINHVVCHGI PNDKPLKNGD IVNIDVTVIL DATA SEQUENCE DGWYGDTSRM YYVGDVAIKP KRLIQVTYDA MMKGIEVVRP GAKLGDIGYA DATA SEQUENCE IQSYAEKHNY SVVRDYTGHG IGRVFHDKPS ILNYGRNGTG LTLKEGMFFT DATA SEQUENCE VEPMINAGNY DTILSKLDGW TVTTRDKSLS AQFEHTIGVT KDGFEIFTL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.598 174.600 -0.004 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 0 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 1 M N 2.451 122.051 119.600 -0.000 0.000 2.561 1 M HA 0.456 4.937 4.480 0.002 0.000 0.238 1 M C 0.413 176.714 176.300 0.002 0.000 1.131 1 M CA 0.687 55.988 55.300 0.001 0.000 1.046 1 M CB -0.746 31.857 32.600 0.006 0.000 1.532 1 M HN 0.680 nan 8.290 nan 0.000 0.497 2 I N 2.093 122.665 120.570 0.003 0.000 2.337 2 I HA 0.262 4.433 4.170 0.002 0.000 0.291 2 I C 0.184 176.280 176.117 -0.035 0.000 1.046 2 I CA -1.148 60.158 61.300 0.009 0.000 1.324 2 I CB 0.197 38.217 38.000 0.034 0.000 1.409 2 I HN 0.378 nan 8.210 nan 0.000 0.494 3 K N 6.098 126.456 120.400 -0.071 0.000 2.451 3 K HA 0.229 4.550 4.320 0.002 0.000 0.280 3 K C -0.389 176.003 176.600 -0.347 0.000 1.020 3 K CA -0.065 56.086 56.287 -0.226 0.000 1.008 3 K CB 0.825 33.145 32.500 -0.300 0.000 0.917 3 K HN 0.371 nan 8.250 nan 0.000 0.478 4 I N 4.778 125.152 120.570 -0.326 0.000 2.330 4 I HA 0.150 4.321 4.170 0.002 0.000 0.289 4 I C 0.519 176.421 176.117 -0.357 0.000 1.001 4 I CA -0.425 60.718 61.300 -0.262 0.000 1.193 4 I CB 0.744 38.690 38.000 -0.090 0.000 1.345 4 I HN 0.513 nan 8.210 nan 0.000 0.461 5 H N 4.083 123.006 119.070 -0.245 0.000 2.483 5 H HA 0.450 5.008 4.556 0.003 0.000 0.338 5 H C 0.402 175.773 175.328 0.071 0.000 1.152 5 H CA -0.263 55.666 56.048 -0.199 0.000 1.264 5 H CB 1.882 31.215 29.762 -0.715 0.000 1.510 5 H HN 0.561 nan 8.280 nan 0.000 0.530 6 T N -1.707 113.014 114.554 0.278 0.000 2.893 6 T HA 0.058 4.409 4.350 0.002 0.000 0.279 6 T C 1.332 176.293 174.700 0.435 0.000 0.991 6 T CA -0.779 61.496 62.100 0.292 0.000 0.950 6 T CB 1.538 70.504 68.868 0.163 0.000 1.223 6 T HN 0.552 nan 8.240 nan 0.000 0.585 7 E N 0.752 121.105 120.200 0.255 0.000 2.085 7 E HA -0.128 4.223 4.350 0.002 0.000 0.194 7 E C 2.464 179.174 176.600 0.184 0.000 0.994 7 E CA 2.513 59.021 56.400 0.181 0.000 0.801 7 E CB -0.981 28.720 29.700 0.002 0.000 0.743 7 E HN 0.773 nan 8.360 nan 0.000 0.453 8 K N 0.815 121.284 120.400 0.115 0.000 2.113 8 K HA -0.210 4.111 4.320 0.002 0.000 0.208 8 K C 1.849 178.416 176.600 -0.055 0.000 1.047 8 K CA 2.054 58.366 56.287 0.041 0.000 0.928 8 K CB -1.162 31.372 32.500 0.056 0.000 0.716 8 K HN 0.320 nan 8.250 nan 0.000 0.446 9 D N -0.982 119.411 120.400 -0.012 0.000 2.194 9 D HA 0.041 4.682 4.640 0.002 0.000 0.204 9 D C 1.713 177.774 176.300 -0.399 0.000 0.964 9 D CA 0.550 54.340 54.000 -0.350 0.000 0.846 9 D CB -0.289 40.502 40.800 -0.015 0.000 0.962 9 D HN 0.458 nan 8.370 nan 0.000 0.490 10 F N 1.070 120.961 119.950 -0.099 0.000 2.102 10 F HA -0.086 4.442 4.527 0.001 0.000 0.298 10 F C 2.356 177.953 175.800 -0.340 0.000 1.105 10 F CA 0.730 58.631 58.000 -0.165 0.000 1.239 10 F CB -0.405 38.661 39.000 0.110 0.000 0.991 10 F HN -0.087 nan 8.300 nan 0.000 0.474 11 I N -0.218 120.330 120.570 -0.036 0.000 2.163 11 I HA -0.338 3.833 4.170 0.002 0.000 0.243 11 I C 2.421 178.362 176.117 -0.292 0.000 1.085 11 I CA 1.347 62.575 61.300 -0.120 0.000 1.347 11 I CB -0.449 37.503 38.000 -0.080 0.000 1.044 11 I HN 0.051 nan 8.210 nan 0.000 0.408 12 K N 0.076 120.179 120.400 -0.495 0.000 2.097 12 K HA -0.118 4.203 4.320 0.002 0.000 0.206 12 K C 2.078 178.282 176.600 -0.660 0.000 1.049 12 K CA 1.285 57.177 56.287 -0.659 0.000 0.933 12 K CB -0.162 31.601 32.500 -1.229 0.000 0.717 12 K HN 0.306 nan 8.250 nan 0.000 0.442 13 M N 0.173 119.227 119.600 -0.909 0.000 2.254 13 M HA -0.053 4.428 4.480 0.002 0.000 0.265 13 M C 2.002 177.812 176.300 -0.817 0.000 1.066 13 M CA 1.179 55.864 55.300 -1.025 0.000 1.123 13 M CB -0.689 30.741 32.600 -1.949 0.000 1.388 13 M HN 0.080 nan 8.290 nan 0.000 0.425 14 R N 0.203 120.359 120.500 -0.574 0.000 2.083 14 R HA -0.116 4.225 4.340 0.002 0.000 0.237 14 R C 2.340 178.570 176.300 -0.116 0.000 1.137 14 R CA 1.738 57.760 56.100 -0.130 0.000 0.951 14 R CB -0.536 29.768 30.300 0.006 0.000 0.851 14 R HN 0.386 nan 8.270 nan 0.000 0.434 15 A N 0.923 123.647 122.820 -0.160 0.000 1.902 15 A HA -0.093 4.228 4.320 0.002 0.000 0.217 15 A C 2.333 179.859 177.584 -0.096 0.000 1.181 15 A CA 1.668 53.642 52.037 -0.105 0.000 0.623 15 A CB -0.637 18.301 19.000 -0.102 0.000 0.818 15 A HN 0.415 nan 8.150 nan 0.000 0.443 16 A N -0.544 122.198 122.820 -0.131 0.000 1.898 16 A HA 0.190 4.511 4.320 0.002 0.000 0.216 16 A C 2.397 179.938 177.584 -0.072 0.000 1.181 16 A CA 1.779 53.757 52.037 -0.098 0.000 0.620 16 A CB -1.330 17.619 19.000 -0.086 0.000 0.819 16 A HN 0.691 nan 8.150 nan 0.000 0.442 17 G N 0.093 108.847 108.800 -0.077 0.000 2.421 17 G HA2 -0.289 3.672 3.960 0.002 0.000 0.216 17 G HA3 -0.289 3.672 3.960 0.002 0.000 0.216 17 G C 1.633 176.552 174.900 0.033 0.000 1.171 17 G CA 1.530 46.635 45.100 0.010 0.000 0.775 17 G HN 0.545 nan 8.290 nan 0.000 0.543 18 K N 0.215 120.624 120.400 0.014 0.000 2.063 18 K HA -0.059 4.262 4.320 0.002 0.000 0.208 18 K C 2.297 178.908 176.600 0.019 0.000 1.048 18 K CA 1.235 57.536 56.287 0.024 0.000 0.928 18 K CB -0.685 31.823 32.500 0.013 0.000 0.713 18 K HN 0.262 nan 8.250 nan 0.000 0.442 19 L N 0.328 121.541 121.223 -0.017 0.000 2.056 19 L HA 0.073 4.414 4.340 0.002 0.000 0.207 19 L C 2.110 178.982 176.870 0.003 0.000 1.078 19 L CA 2.150 56.960 54.840 -0.050 0.000 0.749 19 L CB -1.141 40.850 42.059 -0.114 0.000 0.901 19 L HN 0.228 nan 8.230 nan 0.000 0.433 20 A N -0.201 122.623 122.820 0.006 0.000 1.883 20 A HA -0.145 4.176 4.320 0.002 0.000 0.217 20 A C 2.475 180.097 177.584 0.063 0.000 1.186 20 A CA 2.068 54.124 52.037 0.031 0.000 0.624 20 A CB -1.280 17.738 19.000 0.031 0.000 0.822 20 A HN 0.596 nan 8.150 nan 0.000 0.444 21 A N -0.385 122.483 122.820 0.079 0.000 1.933 21 A HA -0.181 4.140 4.320 0.002 0.000 0.218 21 A C 1.907 179.541 177.584 0.083 0.000 1.175 21 A CA 1.709 53.806 52.037 0.100 0.000 0.628 21 A CB -0.532 18.536 19.000 0.112 0.000 0.814 21 A HN 0.647 nan 8.150 nan 0.000 0.444 22 E N -0.889 119.360 120.200 0.081 0.000 2.204 22 E HA -0.099 4.252 4.350 0.002 0.000 0.194 22 E C 1.958 178.545 176.600 -0.022 0.000 0.989 22 E CA 1.366 57.824 56.400 0.098 0.000 0.824 22 E CB -0.184 29.620 29.700 0.173 0.000 0.756 22 E HN 0.636 nan 8.360 nan 0.000 0.477 23 T N 1.339 115.869 114.554 -0.041 0.000 2.737 23 T HA -0.093 4.258 4.350 0.002 0.000 0.265 23 T C 1.916 176.562 174.700 -0.090 0.000 1.038 23 T CA 0.714 62.659 62.100 -0.259 0.000 1.144 23 T CB -0.123 68.735 68.868 -0.016 0.000 0.866 23 T HN 0.108 nan 8.240 nan 0.000 0.434 24 L N 0.986 122.226 121.223 0.029 0.000 2.083 24 L HA -0.111 4.230 4.340 0.002 0.000 0.209 24 L C 2.453 179.404 176.870 0.136 0.000 1.083 24 L CA 1.079 55.994 54.840 0.125 0.000 0.752 24 L CB -0.648 41.511 42.059 0.168 0.000 0.899 24 L HN 0.206 nan 8.230 nan 0.000 0.433 25 D N 0.077 120.523 120.400 0.077 0.000 2.084 25 D HA -0.235 4.406 4.640 0.002 0.000 0.194 25 D C 1.902 178.226 176.300 0.039 0.000 0.990 25 D CA 1.288 55.329 54.000 0.069 0.000 0.826 25 D CB -0.386 40.457 40.800 0.071 0.000 0.971 25 D HN 0.231 nan 8.370 nan 0.000 0.453 26 F N 1.496 121.328 119.950 -0.198 0.000 2.091 26 F HA -0.233 4.295 4.527 0.002 0.000 0.299 26 F C 2.113 177.850 175.800 -0.104 0.000 1.103 26 F CA 1.031 58.876 58.000 -0.260 0.000 1.228 26 F CB -0.329 38.182 39.000 -0.816 0.000 0.984 26 F HN -0.131 nan 8.300 nan 0.000 0.477 27 I N 0.684 121.065 120.570 -0.316 0.000 2.614 27 I HA -0.202 3.969 4.170 0.002 0.000 0.258 27 I C 2.142 178.106 176.117 -0.255 0.000 1.189 27 I CA 1.582 62.660 61.300 -0.370 0.000 1.462 27 I CB -1.021 36.833 38.000 -0.243 0.000 1.092 27 I HN 0.259 nan 8.210 nan 0.000 0.442 28 T N 0.437 114.925 114.554 -0.109 0.000 2.620 28 T HA -0.243 4.108 4.350 0.002 0.000 0.267 28 T C 1.485 176.136 174.700 -0.081 0.000 1.044 28 T CA 2.040 64.163 62.100 0.039 0.000 1.161 28 T CB -0.431 68.506 68.868 0.115 0.000 0.862 28 T HN 0.350 nan 8.240 nan 0.000 0.438 29 D N -0.032 120.244 120.400 -0.205 0.000 2.363 29 D HA -0.023 4.618 4.640 0.002 0.000 0.220 29 D C 1.695 177.786 176.300 -0.350 0.000 0.994 29 D CA 0.527 54.372 54.000 -0.259 0.000 0.890 29 D CB -0.175 40.441 40.800 -0.308 0.000 0.906 29 D HN 0.545 nan 8.370 nan 0.000 0.530 30 H N -0.496 118.446 119.070 -0.214 0.000 2.544 30 H HA 0.113 4.670 4.556 0.002 0.000 0.269 30 H C 0.399 175.635 175.328 -0.153 0.000 0.970 30 H CA 0.125 56.055 56.048 -0.196 0.000 1.219 30 H CB 0.829 30.428 29.762 -0.273 0.000 1.421 30 H HN -0.074 nan 8.280 nan 0.000 0.555 31 V N 4.964 124.838 119.914 -0.067 0.000 2.397 31 V HA 0.083 4.204 4.120 0.002 0.000 0.262 31 V C 0.514 176.600 176.094 -0.014 0.000 1.047 31 V CA 0.230 62.490 62.300 -0.066 0.000 1.003 31 V CB -0.148 31.612 31.823 -0.106 0.000 1.037 31 V HN 0.361 nan 8.190 nan 0.000 0.480 32 K N 4.934 125.330 120.400 -0.006 0.000 2.578 32 K HA 0.619 4.940 4.320 0.002 0.000 0.287 32 K C -3.404 173.201 176.600 0.008 0.000 1.010 32 K CA -2.185 54.106 56.287 0.007 0.000 0.889 32 K CB 1.863 34.361 32.500 -0.003 0.000 1.514 32 K HN 0.142 nan 8.250 nan 0.000 0.424 33 P HA 0.077 nan 4.420 nan 0.000 0.267 33 P C -0.554 176.749 177.300 0.006 0.000 1.200 33 P CA 0.316 63.422 63.100 0.010 0.000 0.772 33 P CB 0.166 31.872 31.700 0.010 0.000 0.855 34 N N -1.642 117.061 118.700 0.005 0.000 2.965 34 N HA -0.120 4.621 4.740 0.002 0.000 0.232 34 N C -0.585 174.926 175.510 0.001 0.000 0.913 34 N CA 0.606 53.658 53.050 0.003 0.000 0.981 34 N CB -1.500 36.989 38.487 0.004 0.000 1.077 34 N HN 0.158 nan 8.380 nan 0.000 0.589 35 V N 1.865 121.778 119.914 -0.001 0.000 2.567 35 V HA 0.390 4.511 4.120 0.002 0.000 0.289 35 V C 1.170 177.257 176.094 -0.012 0.000 1.049 35 V CA -0.187 62.110 62.300 -0.005 0.000 0.969 35 V CB 1.702 33.520 31.823 -0.007 0.000 0.995 35 V HN 0.333 nan 8.190 nan 0.000 0.471 36 T N -0.148 114.397 114.554 -0.015 0.000 2.922 36 T HA 0.204 4.555 4.350 0.002 0.000 0.285 36 T C 1.312 175.996 174.700 -0.026 0.000 1.005 36 T CA 0.162 62.251 62.100 -0.017 0.000 1.061 36 T CB 1.334 70.193 68.868 -0.016 0.000 1.007 36 T HN 0.868 nan 8.240 nan 0.000 0.502 37 T N 0.152 114.691 114.554 -0.025 0.000 2.881 37 T HA -0.134 4.217 4.350 0.002 0.000 0.270 37 T C 1.716 176.399 174.700 -0.028 0.000 1.068 37 T CA 0.806 62.888 62.100 -0.030 0.000 1.131 37 T CB -0.549 68.306 68.868 -0.021 0.000 0.871 37 T HN 0.568 nan 8.240 nan 0.000 0.479 38 N N 1.553 120.237 118.700 -0.028 0.000 2.104 38 N HA -0.048 4.693 4.740 0.002 0.000 0.190 38 N C 2.211 177.705 175.510 -0.028 0.000 1.024 38 N CA 1.416 54.448 53.050 -0.030 0.000 0.853 38 N CB -0.618 37.849 38.487 -0.033 0.000 1.008 38 N HN 0.435 nan 8.380 nan 0.000 0.424 39 S N 1.156 116.838 115.700 -0.029 0.000 2.359 39 S HA -0.038 4.433 4.470 0.002 0.000 0.224 39 S C 2.111 176.682 174.600 -0.047 0.000 1.035 39 S CA 0.778 58.957 58.200 -0.034 0.000 1.018 39 S CB -0.277 62.903 63.200 -0.033 0.000 0.876 39 S HN 0.285 nan 8.310 nan 0.000 0.448 40 L N 1.461 122.651 121.223 -0.056 0.000 2.083 40 L HA -0.147 4.194 4.340 0.002 0.000 0.209 40 L C 2.385 179.241 176.870 -0.024 0.000 1.083 40 L CA 1.361 56.158 54.840 -0.072 0.000 0.752 40 L CB -0.788 41.214 42.059 -0.097 0.000 0.899 40 L HN 0.349 nan 8.230 nan 0.000 0.433 41 N N 0.241 118.938 118.700 -0.005 0.000 2.084 41 N HA -0.216 4.525 4.740 0.002 0.000 0.190 41 N C 1.495 177.046 175.510 0.069 0.000 1.030 41 N CA 1.732 54.801 53.050 0.032 0.000 0.849 41 N CB 0.027 38.522 38.487 0.013 0.000 1.012 41 N HN 0.205 nan 8.380 nan 0.000 0.423 42 D N 0.057 120.480 120.400 0.039 0.000 2.117 42 D HA -0.090 4.551 4.640 0.002 0.000 0.198 42 D C 2.049 178.417 176.300 0.114 0.000 0.982 42 D CA 0.636 54.675 54.000 0.065 0.000 0.828 42 D CB -0.329 40.482 40.800 0.019 0.000 0.967 42 D HN 0.339 nan 8.370 nan 0.000 0.464 43 L N 0.350 121.620 121.223 0.078 0.000 2.012 43 L HA -0.208 4.133 4.340 0.002 0.000 0.210 43 L C 2.670 179.700 176.870 0.267 0.000 1.073 43 L CA 1.007 55.938 54.840 0.151 0.000 0.748 43 L CB -0.394 41.665 42.059 -0.000 0.000 0.891 43 L HN 0.126 nan 8.230 nan 0.000 0.431 44 C N -1.505 117.917 119.300 0.203 0.000 2.446 44 C HA -0.179 4.281 4.460 0.002 0.000 0.277 44 C C 2.774 177.861 174.990 0.161 0.000 1.275 44 C CA 0.856 59.984 59.018 0.184 0.000 1.727 44 C CB -1.019 26.790 27.740 0.114 0.000 2.010 44 C HN 0.594 nan 8.230 nan 0.000 0.486 45 H N 1.469 120.585 119.070 0.077 0.000 2.319 45 H HA -0.130 4.427 4.556 0.002 0.000 0.299 45 H C 1.818 177.176 175.328 0.049 0.000 1.092 45 H CA 2.387 58.467 56.048 0.053 0.000 1.302 45 H CB -0.402 29.380 29.762 0.033 0.000 1.373 45 H HN 0.566 nan 8.280 nan 0.000 0.497 46 N N -0.958 117.796 118.700 0.090 0.000 2.270 46 N HA -0.095 4.646 4.740 0.002 0.000 0.181 46 N C 1.443 176.927 175.510 -0.043 0.000 1.016 46 N CA 0.755 53.816 53.050 0.018 0.000 0.870 46 N CB -0.171 38.373 38.487 0.095 0.000 0.979 46 N HN 0.249 nan 8.380 nan 0.000 0.431 47 F N 1.763 121.601 119.950 -0.186 0.000 2.069 47 F HA -0.112 4.416 4.527 0.001 0.000 0.298 47 F C 1.856 177.594 175.800 -0.103 0.000 1.113 47 F CA 1.316 59.151 58.000 -0.276 0.000 1.214 47 F CB -0.175 38.470 39.000 -0.592 0.000 0.978 47 F HN -0.059 nan 8.300 nan 0.000 0.474 48 I N 0.007 120.590 120.570 0.021 0.000 2.179 48 I HA -0.341 3.830 4.170 0.002 0.000 0.242 48 I C 2.523 178.549 176.117 -0.151 0.000 1.088 48 I CA 1.960 63.211 61.300 -0.083 0.000 1.357 48 I CB -0.931 37.019 38.000 -0.084 0.000 1.051 48 I HN 0.315 nan 8.210 nan 0.000 0.409 49 T N -1.919 112.495 114.554 -0.234 0.000 2.867 49 T HA -0.121 4.230 4.350 0.002 0.000 0.268 49 T C 1.882 176.482 174.700 -0.166 0.000 1.057 49 T CA 1.135 63.107 62.100 -0.214 0.000 1.136 49 T CB -0.664 68.042 68.868 -0.270 0.000 0.874 49 T HN 0.443 nan 8.240 nan 0.000 0.466 50 S N 0.737 116.323 115.700 -0.189 0.000 2.515 50 S HA -0.064 4.407 4.470 0.002 0.000 0.231 50 S C 1.154 175.532 174.600 -0.370 0.000 0.987 50 S CA 0.388 58.437 58.200 -0.252 0.000 0.936 50 S CB -0.771 62.258 63.200 -0.285 0.000 0.766 50 S HN 0.723 nan 8.310 nan 0.000 0.528 51 H N 1.432 120.307 119.070 -0.325 0.000 2.537 51 H HA 0.396 4.953 4.556 0.002 0.000 0.295 51 H C 0.546 175.760 175.328 -0.191 0.000 1.054 51 H CA -0.166 55.713 56.048 -0.281 0.000 1.156 51 H CB -0.392 29.166 29.762 -0.339 0.000 1.468 51 H HN 0.345 nan 8.280 nan 0.000 0.551 52 N N 0.363 119.005 118.700 -0.095 0.000 2.716 52 N HA -0.220 4.521 4.740 0.002 0.000 0.250 52 N C -0.934 174.532 175.510 -0.073 0.000 1.033 52 N CA 0.692 53.693 53.050 -0.082 0.000 0.727 52 N CB -0.867 37.576 38.487 -0.074 0.000 0.950 52 N HN 0.555 nan 8.380 nan 0.000 0.541 53 A N -0.382 122.386 122.820 -0.086 0.000 2.387 53 A HA 0.792 5.113 4.320 0.002 0.000 0.303 53 A C -0.344 177.163 177.584 -0.128 0.000 1.145 53 A CA -0.670 51.303 52.037 -0.106 0.000 0.801 53 A CB 1.188 20.123 19.000 -0.109 0.000 1.342 53 A HN 0.168 nan 8.150 nan 0.000 0.440 54 I N 1.518 122.001 120.570 -0.145 0.000 2.441 54 I HA 0.377 4.548 4.170 0.002 0.000 0.295 54 I C -2.402 173.627 176.117 -0.147 0.000 0.994 54 I CA -2.428 58.792 61.300 -0.133 0.000 1.144 54 I CB 1.566 39.487 38.000 -0.131 0.000 1.314 54 I HN 0.332 nan 8.210 nan 0.000 0.445 55 P HA 0.188 nan 4.420 nan 0.000 0.286 55 P C 0.459 177.728 177.300 -0.051 0.000 1.321 55 P CA -0.246 62.817 63.100 -0.061 0.000 0.790 55 P CB 1.066 32.787 31.700 0.034 0.000 0.897 56 A N 6.515 129.239 122.820 -0.159 0.000 1.986 56 A HA -0.122 4.199 4.320 0.002 0.000 0.220 56 A C -0.550 177.070 177.584 0.060 0.000 1.171 56 A CA 1.785 53.729 52.037 -0.155 0.000 0.640 56 A CB -2.149 16.525 19.000 -0.543 0.000 0.811 56 A HN 0.397 nan 8.150 nan 0.000 0.451 57 P HA 0.029 nan 4.420 nan 0.000 0.229 57 P C 0.344 177.801 177.300 0.261 0.000 1.160 57 P CA 0.114 63.274 63.100 0.100 0.000 0.777 57 P CB -0.077 31.562 31.700 -0.102 0.000 0.814 58 L N 0.683 122.037 121.223 0.219 0.000 2.530 58 L HA 0.146 4.487 4.340 0.002 0.000 0.273 58 L C 0.647 177.640 176.870 0.205 0.000 1.141 58 L CA 0.384 55.348 54.840 0.206 0.000 0.905 58 L CB -1.383 40.773 42.059 0.162 0.000 1.202 58 L HN -0.015 nan 8.230 nan 0.000 0.473 59 N N 3.137 121.952 118.700 0.192 0.000 2.753 59 N HA -0.342 4.399 4.740 0.002 0.000 0.251 59 N C -0.649 175.007 175.510 0.243 0.000 1.097 59 N CA 1.235 54.391 53.050 0.177 0.000 0.786 59 N CB -1.759 36.798 38.487 0.118 0.000 1.137 59 N HN 0.662 nan 8.380 nan 0.000 0.566 60 Y N 1.938 122.356 120.300 0.197 0.000 2.537 60 Y HA 0.183 4.734 4.550 0.001 0.000 0.339 60 Y C 0.989 177.076 175.900 0.311 0.000 1.066 60 Y CA 0.362 58.601 58.100 0.231 0.000 1.357 60 Y CB 0.190 38.795 38.460 0.242 0.000 1.175 60 Y HN 0.177 nan 8.280 nan 0.000 0.525 61 K N 4.545 124.838 120.400 -0.178 0.000 2.975 61 K HA -0.277 4.044 4.320 0.002 0.000 0.257 61 K C 0.952 177.726 176.600 0.290 0.000 1.005 61 K CA 0.833 57.120 56.287 0.000 0.000 0.738 61 K CB -1.784 30.695 32.500 -0.034 0.000 1.236 61 K HN 1.260 nan 8.250 nan 0.000 0.483 62 G N 0.109 109.053 108.800 0.239 0.000 2.176 62 G HA2 -0.360 3.601 3.960 0.002 0.000 0.253 62 G HA3 -0.360 3.601 3.960 0.002 0.000 0.253 62 G C 0.140 175.193 174.900 0.255 0.000 0.979 62 G CA 0.101 45.346 45.100 0.241 0.000 0.641 62 G HN 0.425 nan 8.290 nan 0.000 0.530 63 F N 3.071 123.060 119.950 0.066 0.000 2.612 63 F HA 0.370 4.898 4.527 0.002 0.000 0.389 63 F C -0.402 175.297 175.800 -0.168 0.000 1.055 63 F CA -0.496 57.282 58.000 -0.370 0.000 1.232 63 F CB 1.032 39.561 39.000 -0.785 0.000 1.044 63 F HN -0.007 nan 8.300 nan 0.000 0.560 64 P HA 0.054 nan 4.420 nan 0.000 0.257 64 P C -0.663 176.442 177.300 -0.325 0.000 1.281 64 P CA 0.568 63.448 63.100 -0.366 0.000 0.826 64 P CB 0.390 31.894 31.700 -0.327 0.000 1.237 65 K N -1.344 118.833 120.400 -0.371 0.000 2.399 65 K HA 0.437 4.758 4.320 0.002 0.000 0.260 65 K C 0.818 177.529 176.600 0.184 0.000 1.049 65 K CA -0.705 55.526 56.287 -0.094 0.000 0.890 65 K CB 0.842 33.256 32.500 -0.142 0.000 1.430 65 K HN -0.380 nan 8.250 nan 0.000 0.459 66 S N -0.089 115.711 115.700 0.166 0.000 2.503 66 S HA 0.212 4.683 4.470 0.002 0.000 0.215 66 S C 0.886 175.585 174.600 0.165 0.000 1.003 66 S CA -0.126 58.193 58.200 0.198 0.000 0.910 66 S CB -0.081 63.274 63.200 0.259 0.000 0.790 66 S HN 0.544 nan 8.310 nan 0.000 0.514 67 I N -2.416 118.263 120.570 0.180 0.000 2.969 67 I HA 0.632 4.803 4.170 0.002 0.000 0.307 67 I C -1.423 174.799 176.117 0.175 0.000 1.149 67 I CA -1.221 60.149 61.300 0.117 0.000 1.008 67 I CB 1.790 39.836 38.000 0.076 0.000 1.232 67 I HN -0.199 nan 8.210 nan 0.000 0.435 68 C N 2.154 121.499 119.300 0.075 0.000 2.341 68 C HA 0.737 5.198 4.460 0.002 0.000 0.338 68 C C 0.458 175.500 174.990 0.085 0.000 1.257 68 C CA -0.232 58.856 59.018 0.118 0.000 1.883 68 C CB 0.743 28.506 27.740 0.038 0.000 2.334 68 C HN 0.819 nan 8.230 nan 0.000 0.524 69 T N 0.143 114.751 114.554 0.090 0.000 2.864 69 T HA 0.512 4.863 4.350 0.002 0.000 0.299 69 T C -0.559 174.157 174.700 0.028 0.000 1.011 69 T CA -0.293 61.828 62.100 0.036 0.000 0.975 69 T CB 0.818 69.694 68.868 0.013 0.000 0.962 69 T HN 0.517 nan 8.240 nan 0.000 0.448 70 S N 3.733 119.436 115.700 0.006 0.000 2.498 70 S HA 0.515 4.986 4.470 0.002 0.000 0.324 70 S C -0.074 174.505 174.600 -0.035 0.000 1.071 70 S CA -0.717 57.470 58.200 -0.021 0.000 1.113 70 S CB 0.146 63.324 63.200 -0.037 0.000 0.976 70 S HN 0.706 nan 8.310 nan 0.000 0.462 71 I N 4.005 124.547 120.570 -0.047 0.000 2.353 71 I HA 0.313 4.484 4.170 0.002 0.000 0.293 71 I C 0.678 176.768 176.117 -0.045 0.000 0.992 71 I CA -0.317 60.964 61.300 -0.031 0.000 1.268 71 I CB 0.772 38.763 38.000 -0.016 0.000 1.387 71 I HN 0.579 nan 8.210 nan 0.000 0.478 72 N N 3.549 122.250 118.700 0.000 0.000 1.629 72 N HA -0.343 4.398 4.740 0.002 0.000 0.153 72 N C 1.154 176.691 175.510 0.044 0.000 0.652 72 N CA 2.196 55.274 53.050 0.046 0.000 1.156 72 N CB -0.844 37.711 38.487 0.114 0.000 1.324 72 N HN 0.871 nan 8.380 nan 0.000 0.449 73 H N 1.334 120.403 119.070 -0.002 0.000 2.556 73 H HA 0.279 4.836 4.556 0.002 0.000 0.268 73 H C 0.309 175.631 175.328 -0.010 0.000 0.996 73 H CA 0.462 56.506 56.048 -0.006 0.000 1.157 73 H CB -0.511 29.250 29.762 -0.002 0.000 1.355 73 H HN 0.184 nan 8.280 nan 0.000 0.597 74 V N 2.383 122.055 119.914 -0.404 0.000 2.521 74 V HA -0.074 4.047 4.120 0.002 0.000 0.286 74 V C 1.519 177.529 176.094 -0.140 0.000 1.034 74 V CA -0.044 62.095 62.300 -0.268 0.000 1.045 74 V CB 1.465 33.158 31.823 -0.215 0.000 0.974 74 V HN 0.169 nan 8.190 nan 0.000 0.480 75 V N 4.164 124.000 119.914 -0.130 0.000 2.379 75 V HA -0.007 4.114 4.120 0.002 0.000 0.243 75 V C 0.755 176.748 176.094 -0.169 0.000 1.035 75 V CA 1.524 63.749 62.300 -0.125 0.000 1.035 75 V CB 0.310 32.056 31.823 -0.128 0.000 0.673 75 V HN 1.089 nan 8.190 nan 0.000 0.457 76 C N -3.055 116.107 119.300 -0.230 0.000 3.275 76 C HA 0.549 5.010 4.460 0.002 0.000 0.340 76 C C 0.270 175.171 174.990 -0.149 0.000 1.366 76 C CA -0.721 58.133 59.018 -0.273 0.000 1.227 76 C CB 0.731 28.131 27.740 -0.567 0.000 1.512 76 C HN 0.708 nan 8.230 nan 0.000 0.461 77 H N -0.745 118.319 119.070 -0.011 0.000 2.899 77 H HA -0.124 4.433 4.556 0.002 0.000 0.282 77 H C 0.995 176.429 175.328 0.178 0.000 1.198 77 H CA 0.506 56.596 56.048 0.070 0.000 1.140 77 H CB -1.293 28.589 29.762 0.200 0.000 1.317 77 H HN 1.255 nan 8.280 nan 0.000 0.375 78 G N 0.667 109.587 108.800 0.200 0.000 2.491 78 G HA2 0.355 4.316 3.960 0.002 0.000 0.238 78 G HA3 0.355 4.316 3.960 0.002 0.000 0.238 78 G C 0.206 175.237 174.900 0.218 0.000 1.277 78 G CA -0.278 44.917 45.100 0.158 0.000 0.851 78 G HN 0.319 nan 8.290 nan 0.000 0.573 79 I N 3.253 123.901 120.570 0.129 0.000 2.321 79 I HA 0.210 4.381 4.170 0.002 0.000 0.291 79 I C -1.962 174.144 176.117 -0.018 0.000 0.998 79 I CA -1.993 59.312 61.300 0.010 0.000 1.227 79 I CB 2.159 40.073 38.000 -0.143 0.000 1.368 79 I HN 0.247 nan 8.210 nan 0.000 0.466 80 P HA -0.010 nan 4.420 nan 0.000 0.263 80 P C -1.203 176.067 177.300 -0.051 0.000 1.175 80 P CA 0.293 63.378 63.100 -0.026 0.000 0.761 80 P CB 0.292 31.980 31.700 -0.021 0.000 0.794 81 N N 0.517 119.197 118.700 -0.034 0.000 3.316 81 N HA 0.251 4.992 4.740 0.002 0.000 0.300 81 N C -0.796 174.699 175.510 -0.025 0.000 1.567 81 N CA -0.639 52.392 53.050 -0.033 0.000 0.821 81 N CB 0.033 38.504 38.487 -0.026 0.000 1.748 81 N HN -0.036 nan 8.380 nan 0.000 0.603 82 D N -1.064 119.324 120.400 -0.020 0.000 2.358 82 D HA 0.169 4.810 4.640 0.002 0.000 0.224 82 D C -0.645 175.649 176.300 -0.009 0.000 1.123 82 D CA 0.107 54.097 54.000 -0.016 0.000 0.833 82 D CB 0.082 40.873 40.800 -0.016 0.000 0.946 82 D HN 0.266 nan 8.370 nan 0.000 0.505 83 K N 1.668 122.064 120.400 -0.007 0.000 2.322 83 K HA 0.231 4.552 4.320 0.002 0.000 0.283 83 K C -2.439 174.160 176.600 -0.002 0.000 1.042 83 K CA -1.541 54.745 56.287 -0.001 0.000 0.958 83 K CB 0.802 33.304 32.500 0.003 0.000 0.984 83 K HN -0.004 nan 8.250 nan 0.000 0.473 84 P HA 0.115 nan 4.420 nan 0.000 0.279 84 P C -0.405 176.897 177.300 0.004 0.000 1.239 84 P CA -0.343 62.758 63.100 0.001 0.000 0.789 84 P CB 0.530 32.231 31.700 0.002 0.000 0.933 85 L N 3.001 124.225 121.223 0.002 0.000 2.461 85 L HA 0.183 4.524 4.340 0.002 0.000 0.272 85 L C 1.079 177.956 176.870 0.012 0.000 1.197 85 L CA 0.196 55.041 54.840 0.008 0.000 0.836 85 L CB 0.064 42.126 42.059 0.005 0.000 1.105 85 L HN 0.218 nan 8.230 nan 0.000 0.477 86 K N 1.662 122.072 120.400 0.017 0.000 2.259 86 K HA 0.264 4.585 4.320 0.002 0.000 0.249 86 K C -0.701 175.910 176.600 0.018 0.000 0.942 86 K CA -1.207 55.090 56.287 0.016 0.000 0.816 86 K CB 1.294 33.804 32.500 0.016 0.000 1.155 86 K HN 0.345 nan 8.250 nan 0.000 0.428 87 N N 0.529 119.237 118.700 0.013 0.000 2.294 87 N HA -0.007 4.734 4.740 0.002 0.000 0.263 87 N C 0.981 176.496 175.510 0.008 0.000 1.281 87 N CA 2.163 55.219 53.050 0.011 0.000 0.846 87 N CB 0.067 38.557 38.487 0.005 0.000 1.061 87 N HN 0.772 nan 8.380 nan 0.000 0.478 88 G N 2.214 111.017 108.800 0.005 0.000 2.213 88 G HA2 -0.241 3.720 3.960 0.002 0.000 0.226 88 G HA3 -0.241 3.720 3.960 0.002 0.000 0.226 88 G C -0.200 174.707 174.900 0.013 0.000 0.992 88 G CA 0.084 45.181 45.100 -0.004 0.000 0.632 88 G HN 0.656 nan 8.290 nan 0.000 0.511 89 D N 0.977 121.396 120.400 0.031 0.000 2.382 89 D HA 0.507 5.148 4.640 0.002 0.000 0.240 89 D C 1.159 177.502 176.300 0.072 0.000 1.146 89 D CA 0.651 54.678 54.000 0.045 0.000 0.897 89 D CB 0.921 41.746 40.800 0.042 0.000 1.197 89 D HN 0.845 nan 8.370 nan 0.000 0.432 90 I N -1.879 118.735 120.570 0.073 0.000 2.530 90 I HA 0.676 4.847 4.170 0.002 0.000 0.297 90 I C -0.900 175.256 176.117 0.065 0.000 1.011 90 I CA -1.044 60.316 61.300 0.099 0.000 1.107 90 I CB 2.144 40.202 38.000 0.098 0.000 1.285 90 I HN 0.056 nan 8.210 nan 0.000 0.436 91 V N 5.314 125.277 119.914 0.081 0.000 2.733 91 V HA 0.425 4.546 4.120 0.002 0.000 0.306 91 V C -1.204 174.935 176.094 0.076 0.000 1.084 91 V CA -0.427 61.906 62.300 0.054 0.000 0.905 91 V CB 1.906 33.750 31.823 0.035 0.000 1.010 91 V HN 0.966 nan 8.190 nan 0.000 0.424 92 N N 6.391 125.099 118.700 0.013 0.000 2.455 92 N HA 0.451 5.192 4.740 0.002 0.000 0.280 92 N C -1.047 174.489 175.510 0.042 0.000 1.055 92 N CA -0.266 52.782 53.050 -0.003 0.000 0.961 92 N CB 1.307 39.743 38.487 -0.085 0.000 1.121 92 N HN 0.716 nan 8.380 nan 0.000 0.476 93 I N 2.067 122.705 120.570 0.112 0.000 2.362 93 I HA 0.183 4.354 4.170 0.002 0.000 0.289 93 I C -0.432 175.730 176.117 0.076 0.000 0.994 93 I CA -0.781 60.552 61.300 0.055 0.000 1.158 93 I CB 1.646 39.612 38.000 -0.056 0.000 1.315 93 I HN 0.372 nan 8.210 nan 0.000 0.451 94 D N 6.331 126.762 120.400 0.052 0.000 2.408 94 D HA 0.483 5.124 4.640 0.002 0.000 0.243 94 D C -1.191 175.142 176.300 0.056 0.000 1.075 94 D CA -0.241 53.796 54.000 0.062 0.000 0.832 94 D CB 2.069 42.913 40.800 0.073 0.000 1.162 94 D HN 0.101 nan 8.370 nan 0.000 0.515 95 V N 3.160 123.111 119.914 0.061 0.000 2.604 95 V HA 0.596 4.717 4.120 0.002 0.000 0.305 95 V C -0.008 176.102 176.094 0.025 0.000 1.043 95 V CA -0.486 61.838 62.300 0.040 0.000 0.888 95 V CB 2.185 34.033 31.823 0.042 0.000 0.995 95 V HN 0.641 nan 8.190 nan 0.000 0.429 96 T N 3.774 118.306 114.554 -0.036 0.000 2.879 96 T HA 0.579 4.930 4.350 0.002 0.000 0.290 96 T C -0.614 173.972 174.700 -0.191 0.000 0.993 96 T CA -0.459 61.559 62.100 -0.136 0.000 0.975 96 T CB 1.643 70.316 68.868 -0.325 0.000 0.981 96 T HN 0.723 nan 8.240 nan 0.000 0.439 97 V N 1.536 121.337 119.914 -0.188 0.000 2.667 97 V HA 0.780 4.901 4.120 0.002 0.000 0.308 97 V C -0.698 175.189 176.094 -0.345 0.000 1.048 97 V CA -1.052 61.121 62.300 -0.212 0.000 0.928 97 V CB 1.432 33.176 31.823 -0.132 0.000 1.004 97 V HN 0.862 nan 8.190 nan 0.000 0.444 98 I N 4.896 125.222 120.570 -0.406 0.000 2.382 98 I HA 0.523 4.694 4.170 0.002 0.000 0.286 98 I C -0.910 175.044 176.117 -0.271 0.000 1.002 98 I CA -0.477 60.505 61.300 -0.530 0.000 1.135 98 I CB 1.632 39.209 38.000 -0.707 0.000 1.288 98 I HN 0.544 nan 8.210 nan 0.000 0.448 99 L N 6.520 127.642 121.223 -0.168 0.000 2.343 99 L HA 0.453 4.794 4.340 0.002 0.000 0.278 99 L C 0.083 176.957 176.870 0.006 0.000 0.996 99 L CA 0.145 54.938 54.840 -0.078 0.000 0.831 99 L CB 1.186 43.207 42.059 -0.064 0.000 1.232 99 L HN 0.599 nan 8.230 nan 0.000 0.413 100 D N 4.311 124.715 120.400 0.006 0.000 2.701 100 D HA -0.183 4.458 4.640 0.002 0.000 0.235 100 D C 1.123 177.496 176.300 0.120 0.000 1.155 100 D CA 1.934 55.975 54.000 0.068 0.000 0.649 100 D CB -0.874 39.987 40.800 0.100 0.000 1.050 100 D HN 1.336 nan 8.370 nan 0.000 0.425 101 G N -2.397 106.392 108.800 -0.018 0.000 2.159 101 G HA2 -0.303 3.658 3.960 0.002 0.000 0.256 101 G HA3 -0.303 3.658 3.960 0.002 0.000 0.256 101 G C 0.042 174.792 174.900 -0.249 0.000 0.977 101 G CA 0.203 45.222 45.100 -0.134 0.000 0.652 101 G HN 0.321 nan 8.290 nan 0.000 0.531 102 W N -0.350 120.897 121.300 -0.089 0.000 2.632 102 W HA 0.758 5.419 4.660 0.001 0.000 0.328 102 W C -0.270 176.178 176.519 -0.119 0.000 1.044 102 W CA -1.313 56.016 57.345 -0.026 0.000 1.225 102 W CB 0.918 30.323 29.460 -0.092 0.000 1.396 102 W HN 0.058 nan 8.180 nan 0.000 0.499 103 Y N 1.593 121.917 120.300 0.040 0.000 2.323 103 Y HA 0.609 5.160 4.550 0.002 0.000 0.331 103 Y C 0.824 176.674 175.900 -0.084 0.000 1.092 103 Y CA -1.185 56.857 58.100 -0.097 0.000 1.150 103 Y CB 1.406 39.756 38.460 -0.184 0.000 1.200 103 Y HN 0.469 nan 8.280 nan 0.000 0.472 104 G N 2.272 111.073 108.800 0.001 0.000 2.574 104 G HA2 0.410 4.371 3.960 0.002 0.000 0.306 104 G HA3 0.410 4.371 3.960 0.002 0.000 0.306 104 G C -1.731 173.181 174.900 0.020 0.000 1.334 104 G CA -0.486 44.615 45.100 0.002 0.000 0.954 104 G HN 0.478 nan 8.290 nan 0.000 0.500 105 D N 0.909 121.357 120.400 0.081 0.000 2.481 105 D HA 0.638 5.279 4.640 0.002 0.000 0.246 105 D C -0.656 175.725 176.300 0.135 0.000 1.109 105 D CA -0.196 53.877 54.000 0.120 0.000 0.845 105 D CB 2.024 42.958 40.800 0.224 0.000 1.160 105 D HN 0.311 nan 8.370 nan 0.000 0.534 106 T N 1.128 115.752 114.554 0.117 0.000 2.932 106 T HA 0.635 4.986 4.350 0.002 0.000 0.318 106 T C -1.549 173.198 174.700 0.077 0.000 1.265 106 T CA -0.465 61.697 62.100 0.104 0.000 1.036 106 T CB 0.918 69.873 68.868 0.145 0.000 1.209 106 T HN 0.358 nan 8.240 nan 0.000 0.484 107 S N 3.669 119.392 115.700 0.038 0.000 2.564 107 S HA 0.883 5.354 4.470 0.002 0.000 0.274 107 S C -1.064 173.509 174.600 -0.044 0.000 1.124 107 S CA -0.975 57.237 58.200 0.020 0.000 0.869 107 S CB 2.259 65.464 63.200 0.009 0.000 1.105 107 S HN 0.841 nan 8.310 nan 0.000 0.472 108 R N 0.546 120.990 120.500 -0.094 0.000 2.771 108 R HA 0.536 4.877 4.340 0.002 0.000 0.274 108 R C -1.046 174.930 176.300 -0.540 0.000 0.987 108 R CA -0.958 54.935 56.100 -0.344 0.000 0.908 108 R CB 1.695 31.834 30.300 -0.270 0.000 1.213 108 R HN 0.577 nan 8.270 nan 0.000 0.468 109 M N 2.273 121.279 119.600 -0.990 0.000 2.249 109 M HA 0.316 4.797 4.480 0.002 0.000 0.351 109 M C -0.978 174.961 176.300 -0.601 0.000 1.180 109 M CA -0.072 54.856 55.300 -0.620 0.000 1.127 109 M CB 0.549 32.775 32.600 -0.623 0.000 1.546 109 M HN 0.469 nan 8.290 nan 0.000 0.461 110 Y N 1.300 121.494 120.300 -0.177 0.000 2.425 110 Y HA 0.446 4.997 4.550 0.001 0.000 0.344 110 Y C -0.642 175.255 175.900 -0.005 0.000 0.969 110 Y CA -0.860 57.156 58.100 -0.140 0.000 1.052 110 Y CB 1.466 39.873 38.460 -0.088 0.000 1.215 110 Y HN 0.418 nan 8.280 nan 0.000 0.451 111 Y N 1.604 121.958 120.300 0.090 0.000 2.319 111 Y HA 0.377 4.928 4.550 0.002 0.000 0.328 111 Y C 0.011 175.951 175.900 0.066 0.000 1.133 111 Y CA -1.531 56.603 58.100 0.057 0.000 1.265 111 Y CB 0.561 39.039 38.460 0.030 0.000 1.218 111 Y HN 0.205 nan 8.280 nan 0.000 0.508 112 V N 3.933 123.969 119.914 0.204 0.000 2.318 112 V HA 0.573 4.694 4.120 0.002 0.000 0.271 112 V C 0.791 176.933 176.094 0.080 0.000 1.030 112 V CA -0.094 62.273 62.300 0.112 0.000 0.844 112 V CB 0.244 32.109 31.823 0.070 0.000 1.015 112 V HN 1.119 nan 8.190 nan 0.000 0.460 113 G N 5.397 114.241 108.800 0.073 0.000 2.550 113 G HA2 -0.213 3.748 3.960 0.002 0.000 0.277 113 G HA3 -0.213 3.748 3.960 0.002 0.000 0.277 113 G C -0.335 174.580 174.900 0.024 0.000 1.190 113 G CA 0.144 45.269 45.100 0.041 0.000 0.971 113 G HN 0.644 nan 8.290 nan 0.000 0.559 114 D N 0.892 121.286 120.400 -0.011 0.000 2.280 114 D HA 0.511 5.152 4.640 0.002 0.000 0.243 114 D C 0.159 176.403 176.300 -0.093 0.000 1.129 114 D CA -0.049 53.920 54.000 -0.053 0.000 0.848 114 D CB 1.722 42.498 40.800 -0.039 0.000 1.107 114 D HN 0.371 nan 8.370 nan 0.000 0.471 115 V N 1.716 121.510 119.914 -0.200 0.000 2.581 115 V HA 0.572 4.693 4.120 0.002 0.000 0.303 115 V C 0.645 176.616 176.094 -0.205 0.000 1.041 115 V CA -0.864 61.294 62.300 -0.235 0.000 0.907 115 V CB 1.730 33.293 31.823 -0.433 0.000 0.994 115 V HN 0.684 nan 8.190 nan 0.000 0.442 116 A N 3.736 126.483 122.820 -0.122 0.000 2.310 116 A HA 0.522 4.843 4.320 0.002 0.000 0.260 116 A C 1.187 178.728 177.584 -0.072 0.000 1.112 116 A CA -0.149 51.842 52.037 -0.077 0.000 0.804 116 A CB 0.054 19.032 19.000 -0.038 0.000 1.081 116 A HN 0.803 nan 8.150 nan 0.000 0.499 117 I N -0.295 120.254 120.570 -0.034 0.000 2.179 117 I HA -0.263 3.908 4.170 0.002 0.000 0.242 117 I C 2.369 178.500 176.117 0.023 0.000 1.088 117 I CA 1.801 63.096 61.300 -0.008 0.000 1.357 117 I CB -0.306 37.699 38.000 0.008 0.000 1.051 117 I HN 0.730 nan 8.210 nan 0.000 0.409 118 K N 0.358 120.778 120.400 0.033 0.000 2.002 118 K HA -0.145 4.176 4.320 0.002 0.000 0.209 118 K C -0.334 176.304 176.600 0.064 0.000 1.048 118 K CA 1.586 57.915 56.287 0.070 0.000 0.930 118 K CB -1.310 31.231 32.500 0.068 0.000 0.714 118 K HN 0.266 nan 8.250 nan 0.000 0.438 119 P HA -0.142 nan 4.420 nan 0.000 0.217 119 P C 0.687 178.017 177.300 0.050 0.000 1.150 119 P CA 1.289 64.403 63.100 0.023 0.000 0.832 119 P CB 0.085 31.789 31.700 0.007 0.000 0.787 120 K N -0.447 119.966 120.400 0.023 0.000 2.032 120 K HA -0.171 4.150 4.320 0.002 0.000 0.209 120 K C 2.362 179.042 176.600 0.133 0.000 1.048 120 K CA 1.280 57.613 56.287 0.076 0.000 0.927 120 K CB -0.303 32.189 32.500 -0.014 0.000 0.712 120 K HN -0.001 nan 8.250 nan 0.000 0.441 121 R N 1.045 121.619 120.500 0.124 0.000 2.083 121 R HA -0.164 4.177 4.340 0.002 0.000 0.237 121 R C 2.408 178.822 176.300 0.189 0.000 1.137 121 R CA 1.242 57.452 56.100 0.184 0.000 0.951 121 R CB -0.325 30.113 30.300 0.230 0.000 0.851 121 R HN 0.111 nan 8.270 nan 0.000 0.434 122 L N 1.166 122.421 121.223 0.053 0.000 2.012 122 L HA -0.180 4.161 4.340 0.002 0.000 0.210 122 L C 2.032 178.875 176.870 -0.045 0.000 1.073 122 L CA 1.793 56.478 54.840 -0.259 0.000 0.748 122 L CB -0.388 41.466 42.059 -0.341 0.000 0.891 122 L HN 0.245 nan 8.230 nan 0.000 0.431 123 I N -0.875 119.750 120.570 0.091 0.000 2.208 123 I HA -0.314 3.857 4.170 0.002 0.000 0.245 123 I C 2.568 178.853 176.117 0.280 0.000 1.097 123 I CA 1.473 62.914 61.300 0.236 0.000 1.363 123 I CB -0.347 37.814 38.000 0.268 0.000 1.051 123 I HN 0.423 nan 8.210 nan 0.000 0.413 124 Q N 0.862 120.782 119.800 0.200 0.000 2.050 124 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 124 Q C 2.155 178.260 176.000 0.175 0.000 0.980 124 Q CA 1.924 57.822 55.803 0.159 0.000 0.840 124 Q CB -0.399 28.422 28.738 0.139 0.000 0.898 124 Q HN 0.338 nan 8.270 nan 0.000 0.424 125 V N 0.132 120.175 119.914 0.216 0.000 2.343 125 V HA -0.294 3.827 4.120 0.002 0.000 0.247 125 V C 2.175 178.407 176.094 0.230 0.000 1.051 125 V CA 2.187 64.649 62.300 0.269 0.000 1.036 125 V CB -1.030 31.032 31.823 0.398 0.000 0.654 125 V HN 0.472 nan 8.190 nan 0.000 0.451 126 T N -0.886 113.784 114.554 0.194 0.000 2.652 126 T HA -0.271 4.080 4.350 0.002 0.000 0.267 126 T C 1.732 176.494 174.700 0.103 0.000 1.039 126 T CA 2.273 64.492 62.100 0.198 0.000 1.153 126 T CB -0.432 68.604 68.868 0.280 0.000 0.863 126 T HN 0.582 nan 8.240 nan 0.000 0.428 127 Y N 2.340 122.545 120.300 -0.159 0.000 2.097 127 Y HA -0.225 4.326 4.550 0.002 0.000 0.282 127 Y C 2.152 177.819 175.900 -0.389 0.000 1.152 127 Y CA 1.773 59.464 58.100 -0.682 0.000 1.136 127 Y CB -0.415 37.421 38.460 -1.040 0.000 0.975 127 Y HN 0.153 nan 8.280 nan 0.000 0.498 128 D N 0.075 120.364 120.400 -0.184 0.000 2.144 128 D HA -0.169 4.472 4.640 0.002 0.000 0.199 128 D C 2.274 178.212 176.300 -0.603 0.000 0.984 128 D CA 1.361 55.135 54.000 -0.375 0.000 0.834 128 D CB -0.609 40.018 40.800 -0.288 0.000 0.955 128 D HN 0.509 nan 8.370 nan 0.000 0.465 129 A N 1.285 123.892 122.820 -0.355 0.000 1.858 129 A HA -0.185 4.136 4.320 0.002 0.000 0.216 129 A C 2.221 179.678 177.584 -0.212 0.000 1.190 129 A CA 1.729 53.647 52.037 -0.199 0.000 0.617 129 A CB -0.742 18.326 19.000 0.113 0.000 0.827 129 A HN 0.225 nan 8.150 nan 0.000 0.443 130 M N -1.354 118.118 119.600 -0.213 0.000 2.089 130 M HA -0.234 4.247 4.480 0.002 0.000 0.257 130 M C 1.911 178.015 176.300 -0.326 0.000 1.071 130 M CA 2.148 57.308 55.300 -0.233 0.000 1.096 130 M CB -0.245 32.200 32.600 -0.258 0.000 1.330 130 M HN 0.329 nan 8.290 nan 0.000 0.403 131 M N 0.229 119.540 119.600 -0.482 0.000 2.229 131 M HA -0.130 4.351 4.480 0.002 0.000 0.264 131 M C 1.890 177.986 176.300 -0.339 0.000 1.063 131 M CA 1.442 56.472 55.300 -0.450 0.000 1.114 131 M CB -1.237 31.067 32.600 -0.494 0.000 1.387 131 M HN 0.178 nan 8.290 nan 0.000 0.420 132 K N -0.100 120.097 120.400 -0.337 0.000 2.057 132 K HA -0.025 4.296 4.320 0.002 0.000 0.207 132 K C 2.121 178.630 176.600 -0.152 0.000 1.049 132 K CA 1.538 57.684 56.287 -0.235 0.000 0.931 132 K CB -1.110 31.242 32.500 -0.247 0.000 0.714 132 K HN 0.446 nan 8.250 nan 0.000 0.440 133 G N 1.539 110.251 108.800 -0.146 0.000 2.421 133 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 133 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 133 G C 1.704 176.530 174.900 -0.123 0.000 1.171 133 G CA 0.610 45.656 45.100 -0.090 0.000 0.775 133 G HN 0.214 nan 8.290 nan 0.000 0.543 134 I N 0.523 120.952 120.570 -0.235 0.000 2.286 134 I HA -0.140 4.031 4.170 0.002 0.000 0.248 134 I C 2.612 178.380 176.117 -0.582 0.000 1.115 134 I CA 1.149 62.189 61.300 -0.433 0.000 1.392 134 I CB -0.217 37.419 38.000 -0.608 0.000 1.065 134 I HN 0.235 nan 8.210 nan 0.000 0.418 135 E N 0.240 120.210 120.200 -0.384 0.000 2.347 135 E HA -0.138 4.213 4.350 0.002 0.000 0.196 135 E C 2.151 178.759 176.600 0.014 0.000 1.008 135 E CA 0.987 57.292 56.400 -0.158 0.000 0.852 135 E CB 0.102 29.765 29.700 -0.061 0.000 0.783 135 E HN 0.523 nan 8.360 nan 0.000 0.505 136 V N -1.659 118.251 119.914 -0.007 0.000 3.217 136 V HA 0.023 4.144 4.120 0.002 0.000 0.264 136 V C 0.908 177.059 176.094 0.095 0.000 1.135 136 V CA 0.100 62.433 62.300 0.055 0.000 1.142 136 V CB -0.133 31.721 31.823 0.052 0.000 0.754 136 V HN -0.151 nan 8.190 nan 0.000 0.484 137 V N 4.596 124.574 119.914 0.105 0.000 2.439 137 V HA 0.469 4.590 4.120 0.002 0.000 0.271 137 V C 0.410 176.643 176.094 0.232 0.000 1.040 137 V CA 0.350 62.760 62.300 0.183 0.000 1.002 137 V CB -0.454 31.482 31.823 0.188 0.000 1.000 137 V HN 0.949 nan 8.190 nan 0.000 0.477 138 R N 4.097 124.705 120.500 0.179 0.000 2.709 138 R HA 0.508 4.849 4.340 0.002 0.000 0.270 138 R C -3.404 172.969 176.300 0.121 0.000 1.038 138 R CA -2.061 54.125 56.100 0.143 0.000 0.872 138 R CB 1.100 31.465 30.300 0.109 0.000 1.259 138 R HN 0.264 nan 8.270 nan 0.000 0.473 139 P HA 0.045 nan 4.420 nan 0.000 0.262 139 P C 0.611 177.951 177.300 0.067 0.000 1.182 139 P CA 1.919 65.071 63.100 0.087 0.000 0.761 139 P CB 0.725 32.468 31.700 0.071 0.000 0.795 140 G N 1.773 110.610 108.800 0.061 0.000 2.258 140 G HA2 -0.197 3.764 3.960 0.002 0.000 0.233 140 G HA3 -0.197 3.764 3.960 0.002 0.000 0.233 140 G C 0.517 175.442 174.900 0.042 0.000 1.006 140 G CA 0.019 45.146 45.100 0.044 0.000 0.620 140 G HN 0.842 nan 8.290 nan 0.000 0.511 141 A N 0.585 123.439 122.820 0.056 0.000 2.386 141 A HA 0.590 4.911 4.320 0.002 0.000 0.246 141 A C 0.574 178.181 177.584 0.038 0.000 1.089 141 A CA 0.527 52.594 52.037 0.050 0.000 0.790 141 A CB 0.363 19.406 19.000 0.071 0.000 1.042 141 A HN 0.333 nan 8.150 nan 0.000 0.497 142 K N 0.644 121.055 120.400 0.019 0.000 2.156 142 K HA 0.304 4.625 4.320 0.002 0.000 0.250 142 K C 0.650 177.240 176.600 -0.018 0.000 0.955 142 K CA -0.830 55.456 56.287 -0.001 0.000 0.855 142 K CB 1.674 34.165 32.500 -0.015 0.000 1.101 142 K HN 0.514 nan 8.250 nan 0.000 0.434 143 L N 2.487 123.682 121.223 -0.047 0.000 2.043 143 L HA -0.156 4.185 4.340 0.002 0.000 0.212 143 L C 1.966 178.782 176.870 -0.089 0.000 1.075 143 L CA 2.338 57.116 54.840 -0.102 0.000 0.752 143 L CB -0.857 41.126 42.059 -0.127 0.000 0.891 143 L HN 1.003 nan 8.230 nan 0.000 0.432 144 G N -1.641 107.121 108.800 -0.063 0.000 2.470 144 G HA2 -0.251 3.710 3.960 0.002 0.000 0.220 144 G HA3 -0.251 3.710 3.960 0.002 0.000 0.220 144 G C 1.182 176.088 174.900 0.010 0.000 1.121 144 G CA 0.787 45.861 45.100 -0.042 0.000 0.766 144 G HN 0.426 nan 8.290 nan 0.000 0.553 145 D N 0.746 121.153 120.400 0.011 0.000 2.182 145 D HA -0.097 4.544 4.640 0.002 0.000 0.201 145 D C 2.452 178.803 176.300 0.085 0.000 0.986 145 D CA 0.493 54.526 54.000 0.055 0.000 0.847 145 D CB -0.092 40.730 40.800 0.036 0.000 0.942 145 D HN 0.424 nan 8.370 nan 0.000 0.467 146 I N 0.790 121.378 120.570 0.029 0.000 2.163 146 I HA -0.128 4.043 4.170 0.002 0.000 0.240 146 I C 2.649 178.779 176.117 0.022 0.000 1.081 146 I CA 1.375 62.683 61.300 0.013 0.000 1.353 146 I CB -0.675 37.306 38.000 -0.032 0.000 1.054 146 I HN 0.008 nan 8.210 nan 0.000 0.407 147 G N -0.043 108.756 108.800 -0.001 0.000 2.440 147 G HA2 -0.336 3.625 3.960 0.002 0.000 0.218 147 G HA3 -0.336 3.625 3.960 0.002 0.000 0.218 147 G C 1.694 176.643 174.900 0.082 0.000 1.154 147 G CA 0.829 45.928 45.100 -0.002 0.000 0.767 147 G HN 0.363 nan 8.290 nan 0.000 0.552 148 Y N 2.004 122.307 120.300 0.004 0.000 2.128 148 Y HA -0.045 4.506 4.550 0.002 0.000 0.284 148 Y C 2.945 178.877 175.900 0.054 0.000 1.154 148 Y CA 1.539 59.661 58.100 0.037 0.000 1.149 148 Y CB -0.378 38.097 38.460 0.025 0.000 0.976 148 Y HN 0.257 nan 8.280 nan 0.000 0.505 149 A N 0.342 123.232 122.820 0.117 0.000 1.883 149 A HA -0.190 4.131 4.320 0.002 0.000 0.217 149 A C 2.305 179.887 177.584 -0.002 0.000 1.186 149 A CA 2.091 54.153 52.037 0.041 0.000 0.624 149 A CB -1.126 17.913 19.000 0.065 0.000 0.822 149 A HN 0.575 nan 8.150 nan 0.000 0.444 150 I N -0.869 119.707 120.570 0.011 0.000 2.163 150 I HA -0.293 3.878 4.170 0.002 0.000 0.240 150 I C 2.856 179.014 176.117 0.068 0.000 1.081 150 I CA 1.838 63.160 61.300 0.037 0.000 1.353 150 I CB -0.414 37.609 38.000 0.038 0.000 1.054 150 I HN 0.534 nan 8.210 nan 0.000 0.407 151 Q N 0.744 120.561 119.800 0.029 0.000 2.050 151 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 151 Q C 2.323 178.294 176.000 -0.049 0.000 0.980 151 Q CA 2.260 58.076 55.803 0.021 0.000 0.840 151 Q CB 0.052 28.813 28.738 0.037 0.000 0.898 151 Q HN 0.408 nan 8.270 nan 0.000 0.424 152 S N -0.167 115.413 115.700 -0.199 0.000 2.359 152 S HA -0.202 4.269 4.470 0.002 0.000 0.224 152 S C 1.563 176.146 174.600 -0.029 0.000 1.035 152 S CA 1.461 59.526 58.200 -0.225 0.000 1.018 152 S CB -0.608 62.330 63.200 -0.438 0.000 0.876 152 S HN 0.519 nan 8.310 nan 0.000 0.448 153 Y N 2.043 122.317 120.300 -0.042 0.000 2.145 153 Y HA -0.129 4.422 4.550 0.002 0.000 0.286 153 Y C 2.477 178.457 175.900 0.134 0.000 1.145 153 Y CA 1.164 59.303 58.100 0.064 0.000 1.148 153 Y CB -0.678 37.783 38.460 0.002 0.000 0.981 153 Y HN 0.226 nan 8.280 nan 0.000 0.507 154 A N 0.028 122.981 122.820 0.221 0.000 1.873 154 A HA -0.190 4.131 4.320 0.002 0.000 0.215 154 A C 2.068 179.726 177.584 0.124 0.000 1.186 154 A CA 1.915 54.081 52.037 0.214 0.000 0.616 154 A CB -0.709 18.427 19.000 0.227 0.000 0.823 154 A HN 0.604 nan 8.150 nan 0.000 0.442 155 E N -0.316 119.917 120.200 0.056 0.000 2.106 155 E HA -0.160 4.190 4.350 0.002 0.000 0.192 155 E C 1.956 178.513 176.600 -0.071 0.000 0.984 155 E CA 1.301 57.701 56.400 -0.000 0.000 0.806 155 E CB -0.105 29.584 29.700 -0.018 0.000 0.750 155 E HN 0.568 nan 8.360 nan 0.000 0.458 156 K N -0.164 120.178 120.400 -0.097 0.000 2.288 156 K HA -0.065 4.256 4.320 0.002 0.000 0.201 156 K C 0.992 177.388 176.600 -0.340 0.000 1.048 156 K CA 0.728 56.900 56.287 -0.192 0.000 0.956 156 K CB 0.036 32.421 32.500 -0.192 0.000 0.746 156 K HN 0.146 nan 8.250 nan 0.000 0.461 157 H N 0.347 119.238 119.070 -0.299 0.000 2.567 157 H HA 0.157 4.714 4.556 0.002 0.000 0.294 157 H C -0.567 174.472 175.328 -0.483 0.000 1.050 157 H CA 0.046 55.891 56.048 -0.339 0.000 1.168 157 H CB -0.325 29.234 29.762 -0.339 0.000 1.422 157 H HN 0.251 nan 8.280 nan 0.000 0.562 158 N N -1.649 116.862 118.700 -0.315 0.000 2.818 158 N HA -0.220 4.521 4.740 0.002 0.000 0.250 158 N C -1.206 174.059 175.510 -0.408 0.000 1.108 158 N CA 0.387 53.226 53.050 -0.352 0.000 0.745 158 N CB -1.421 36.849 38.487 -0.360 0.000 1.104 158 N HN 0.272 nan 8.380 nan 0.000 0.557 159 Y N -0.003 120.324 120.300 0.046 0.000 2.686 159 Y HA 0.752 5.303 4.550 0.002 0.000 0.330 159 Y C 0.781 176.718 175.900 0.062 0.000 1.082 159 Y CA -1.148 56.989 58.100 0.062 0.000 1.158 159 Y CB 1.137 39.646 38.460 0.082 0.000 1.333 159 Y HN 0.064 nan 8.280 nan 0.000 0.519 160 S N -0.582 115.282 115.700 0.275 0.000 2.638 160 S HA 0.819 5.290 4.470 0.002 0.000 0.302 160 S C -1.494 173.217 174.600 0.185 0.000 1.096 160 S CA -0.799 57.515 58.200 0.189 0.000 0.953 160 S CB 1.482 64.801 63.200 0.198 0.000 1.107 160 S HN 0.327 nan 8.310 nan 0.000 0.503 161 V N 2.184 122.190 119.914 0.153 0.000 2.370 161 V HA 0.354 4.475 4.120 0.002 0.000 0.279 161 V C -0.060 176.150 176.094 0.193 0.000 1.029 161 V CA -0.825 61.569 62.300 0.157 0.000 0.870 161 V CB 1.311 33.216 31.823 0.137 0.000 0.984 161 V HN 0.808 nan 8.190 nan 0.000 0.451 162 V N 6.889 126.923 119.914 0.200 0.000 2.529 162 V HA 0.152 4.273 4.120 0.002 0.000 0.292 162 V C 1.320 177.561 176.094 0.245 0.000 1.028 162 V CA 0.351 62.785 62.300 0.225 0.000 1.074 162 V CB 0.615 32.554 31.823 0.194 0.000 0.958 162 V HN 0.849 nan 8.190 nan 0.000 0.481 163 R N 1.821 122.458 120.500 0.227 0.000 2.195 163 R HA 0.078 4.419 4.340 0.002 0.000 0.197 163 R C 0.904 177.322 176.300 0.197 0.000 0.990 163 R CA 0.301 56.513 56.100 0.187 0.000 1.048 163 R CB 0.233 30.490 30.300 -0.071 0.000 0.997 163 R HN 0.684 nan 8.270 nan 0.000 0.502 164 D N -0.323 120.113 120.400 0.061 0.000 2.348 164 D HA -0.012 4.629 4.640 0.002 0.000 0.211 164 D C -0.318 175.681 176.300 -0.502 0.000 0.998 164 D CA 0.889 54.742 54.000 -0.245 0.000 0.873 164 D CB 0.311 40.846 40.800 -0.441 0.000 0.925 164 D HN 0.119 nan 8.370 nan 0.000 0.524 165 Y N 0.331 120.684 120.300 0.089 0.000 2.393 165 Y HA 0.389 4.940 4.550 0.002 0.000 0.341 165 Y C 0.904 176.863 175.900 0.098 0.000 0.988 165 Y CA -0.952 57.189 58.100 0.068 0.000 1.078 165 Y CB 1.875 40.342 38.460 0.011 0.000 1.203 165 Y HN -0.295 nan 8.280 nan 0.000 0.453 166 T N -1.122 113.561 114.554 0.214 0.000 2.887 166 T HA 0.781 5.132 4.350 0.002 0.000 0.292 166 T C 0.274 175.118 174.700 0.239 0.000 1.087 166 T CA -0.781 61.422 62.100 0.171 0.000 1.009 166 T CB 1.475 70.399 68.868 0.094 0.000 1.203 166 T HN 0.850 nan 8.240 nan 0.000 0.518 167 G N 0.071 108.975 108.800 0.174 0.000 2.653 167 G HA2 0.564 4.525 3.960 0.002 0.000 0.265 167 G HA3 0.564 4.525 3.960 0.002 0.000 0.265 167 G C -0.620 174.408 174.900 0.213 0.000 1.237 167 G CA -0.404 44.788 45.100 0.154 0.000 0.946 167 G HN 1.328 nan 8.290 nan 0.000 0.522 168 H N -3.576 115.611 119.070 0.196 0.000 3.064 168 H HA 0.553 5.110 4.556 0.001 0.000 0.352 168 H C 0.215 175.694 175.328 0.252 0.000 1.260 168 H CA -0.719 55.444 56.048 0.191 0.000 1.160 168 H CB 0.424 30.329 29.762 0.238 0.000 1.879 168 H HN 0.821 nan 8.280 nan 0.000 0.544 169 G N 0.823 109.818 108.800 0.324 0.000 2.474 169 G HA2 0.334 4.295 3.960 0.002 0.000 0.233 169 G HA3 0.334 4.295 3.960 0.002 0.000 0.233 169 G C -0.487 174.632 174.900 0.365 0.000 1.278 169 G CA 0.155 45.463 45.100 0.345 0.000 0.861 169 G HN 0.851 nan 8.290 nan 0.000 0.567 170 I N 0.632 121.404 120.570 0.337 0.000 2.908 170 I HA 0.664 4.835 4.170 0.002 0.000 0.300 170 I C 0.431 176.727 176.117 0.299 0.000 1.385 170 I CA 0.128 61.590 61.300 0.270 0.000 1.004 170 I CB 1.920 40.068 38.000 0.248 0.000 1.309 170 I HN 0.934 nan 8.210 nan 0.000 0.449 171 G N 4.673 113.599 108.800 0.210 0.000 2.680 171 G HA2 0.085 4.046 3.960 0.002 0.000 0.092 171 G HA3 0.085 4.046 3.960 0.002 0.000 0.092 171 G C 0.089 174.993 174.900 0.008 0.000 1.097 171 G CA -0.421 44.867 45.100 0.313 0.000 1.368 171 G HN 0.502 nan 8.290 nan 0.000 0.619 172 R N -0.308 119.956 120.500 -0.393 0.000 2.313 172 R HA 0.377 4.718 4.340 0.002 0.000 0.199 172 R C -0.018 176.190 176.300 -0.153 0.000 0.958 172 R CA 0.324 56.154 56.100 -0.449 0.000 1.047 172 R CB 0.308 30.226 30.300 -0.637 0.000 0.955 172 R HN 0.152 nan 8.270 nan 0.000 0.481 173 V N 0.572 120.345 119.914 -0.236 0.000 2.555 173 V HA 0.084 4.205 4.120 0.002 0.000 0.302 173 V C 0.457 176.161 176.094 -0.649 0.000 1.038 173 V CA -0.701 61.414 62.300 -0.308 0.000 0.887 173 V CB 1.547 33.319 31.823 -0.085 0.000 0.991 173 V HN -0.022 nan 8.190 nan 0.000 0.434 174 F N 2.921 122.205 119.950 -1.109 0.000 2.031 174 F HA -0.037 4.491 4.527 0.001 0.000 0.295 174 F C 1.037 176.425 175.800 -0.687 0.000 1.133 174 F CA 1.487 58.848 58.000 -1.065 0.000 1.188 174 F CB -0.216 38.326 39.000 -0.763 0.000 0.974 174 F HN 0.582 nan 8.300 nan 0.000 0.473 175 H N -0.244 118.778 119.070 -0.079 0.000 2.685 175 H HA 0.342 4.898 4.556 0.001 0.000 0.307 175 H C -0.849 174.488 175.328 0.015 0.000 1.017 175 H CA -0.743 55.201 56.048 -0.173 0.000 1.237 175 H CB 0.897 30.426 29.762 -0.388 0.000 1.409 175 H HN -0.009 nan 8.280 nan 0.000 0.488 176 D N 1.410 121.935 120.400 0.208 0.000 2.585 176 D HA 0.428 5.069 4.640 0.002 0.000 0.254 176 D C -0.298 176.107 176.300 0.175 0.000 1.067 176 D CA -0.728 53.367 54.000 0.158 0.000 1.090 176 D CB 1.079 41.965 40.800 0.142 0.000 1.408 176 D HN 0.499 nan 8.370 nan 0.000 0.554 177 K N 0.732 121.207 120.400 0.125 0.000 2.295 177 K HA 0.495 4.816 4.320 0.002 0.000 0.270 177 K C -2.317 174.356 176.600 0.122 0.000 1.011 177 K CA -0.975 55.371 56.287 0.099 0.000 0.953 177 K CB -0.204 32.332 32.500 0.060 0.000 0.956 177 K HN 0.427 nan 8.250 nan 0.000 0.477 178 P HA 0.353 nan 4.420 nan 0.000 0.285 178 P C -0.740 176.576 177.300 0.026 0.000 1.285 178 P CA -0.596 62.518 63.100 0.024 0.000 0.854 178 P CB 1.227 32.902 31.700 -0.041 0.000 1.180 179 S N 0.539 116.241 115.700 0.003 0.000 2.531 179 S HA 0.241 4.712 4.470 0.002 0.000 0.279 179 S C 0.467 175.021 174.600 -0.077 0.000 1.305 179 S CA -0.243 57.959 58.200 0.004 0.000 1.058 179 S CB -0.394 62.801 63.200 -0.010 0.000 0.899 179 S HN 0.203 nan 8.310 nan 0.000 0.493 180 I N 4.635 125.164 120.570 -0.068 0.000 2.313 180 I HA 0.217 4.388 4.170 0.002 0.000 0.286 180 I C -0.237 175.825 176.117 -0.093 0.000 1.091 180 I CA -0.662 60.552 61.300 -0.144 0.000 1.216 180 I CB -0.469 37.436 38.000 -0.158 0.000 1.434 180 I HN 0.379 nan 8.210 nan 0.000 0.487 181 L N 6.260 127.385 121.223 -0.163 0.000 2.483 181 L HA 0.098 4.439 4.340 0.002 0.000 0.276 181 L C 1.587 178.359 176.870 -0.162 0.000 1.213 181 L CA 0.634 55.330 54.840 -0.239 0.000 0.843 181 L CB 0.049 41.777 42.059 -0.552 0.000 1.107 181 L HN 0.400 nan 8.230 nan 0.000 0.487 182 N N 1.836 120.512 118.700 -0.041 0.000 2.314 182 N HA 0.043 4.784 4.740 0.002 0.000 0.200 182 N C -0.977 174.625 175.510 0.154 0.000 1.135 182 N CA 0.206 53.302 53.050 0.077 0.000 0.835 182 N CB 0.180 38.759 38.487 0.152 0.000 0.989 182 N HN 0.614 nan 8.380 nan 0.000 0.478 183 Y N -2.615 117.707 120.300 0.036 0.000 2.597 183 Y HA 0.775 5.326 4.550 0.002 0.000 0.340 183 Y C -0.035 175.895 175.900 0.049 0.000 1.097 183 Y CA -1.257 56.863 58.100 0.033 0.000 1.037 183 Y CB 1.173 39.645 38.460 0.019 0.000 1.305 183 Y HN -0.072 nan 8.280 nan 0.000 0.463 184 G N -0.165 108.751 108.800 0.193 0.000 2.328 184 G HA2 0.554 4.515 3.960 0.002 0.000 0.299 184 G HA3 0.554 4.515 3.960 0.002 0.000 0.299 184 G C -1.964 173.081 174.900 0.241 0.000 1.435 184 G CA -0.593 44.586 45.100 0.132 0.000 0.865 184 G HN 1.010 nan 8.290 nan 0.000 0.601 185 R N 0.242 120.833 120.500 0.152 0.000 2.357 185 R HA 0.734 5.075 4.340 0.002 0.000 0.296 185 R C 0.419 176.702 176.300 -0.029 0.000 1.052 185 R CA -0.320 55.842 56.100 0.104 0.000 0.988 185 R CB 0.370 30.697 30.300 0.045 0.000 1.025 185 R HN 0.907 nan 8.270 nan 0.000 0.469 186 N N 0.793 119.314 118.700 -0.299 0.000 2.395 186 N HA 0.218 4.959 4.740 0.002 0.000 0.246 186 N C 1.419 176.813 175.510 -0.195 0.000 1.246 186 N CA 1.805 54.614 53.050 -0.401 0.000 0.879 186 N CB 0.740 38.698 38.487 -0.882 0.000 1.098 186 N HN 1.192 nan 8.380 nan 0.000 0.444 187 G N 0.405 109.130 108.800 -0.124 0.000 2.166 187 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 187 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 187 G C 0.286 175.154 174.900 -0.054 0.000 0.986 187 G CA 1.120 46.173 45.100 -0.078 0.000 0.683 187 G HN 0.955 nan 8.290 nan 0.000 0.527 188 T N -2.444 112.080 114.554 -0.049 0.000 2.948 188 T HA 0.906 5.257 4.350 0.002 0.000 0.285 188 T C 0.990 175.668 174.700 -0.036 0.000 1.019 188 T CA 0.549 62.627 62.100 -0.037 0.000 1.013 188 T CB 2.321 71.171 68.868 -0.031 0.000 1.117 188 T HN 2.301 nan 8.240 nan 0.000 0.533 189 G N 0.495 109.275 108.800 -0.033 0.000 2.760 189 G HA2 0.128 4.089 3.960 0.002 0.000 0.246 189 G HA3 0.128 4.089 3.960 0.002 0.000 0.246 189 G C -0.507 174.375 174.900 -0.030 0.000 1.359 189 G CA -0.441 44.636 45.100 -0.038 0.000 0.861 189 G HN 1.708 nan 8.290 nan 0.000 0.541 190 L N -1.815 119.389 121.223 -0.032 0.000 2.452 190 L HA 0.706 5.047 4.340 0.002 0.000 0.267 190 L C 0.919 177.784 176.870 -0.009 0.000 1.188 190 L CA -0.055 54.775 54.840 -0.017 0.000 0.821 190 L CB -0.145 41.905 42.059 -0.015 0.000 1.102 190 L HN 0.685 nan 8.230 nan 0.000 0.470 191 T N 3.615 118.173 114.554 0.007 0.000 2.851 191 T HA 0.423 4.774 4.350 0.002 0.000 0.298 191 T C 0.400 175.127 174.700 0.044 0.000 0.977 191 T CA -0.314 61.799 62.100 0.022 0.000 1.126 191 T CB 0.135 69.017 68.868 0.023 0.000 0.916 191 T HN 0.461 nan 8.240 nan 0.000 0.529 192 L N 2.492 123.755 121.223 0.067 0.000 2.426 192 L HA 0.544 4.885 4.340 0.002 0.000 0.271 192 L C 0.727 177.666 176.870 0.115 0.000 1.169 192 L CA -0.342 54.570 54.840 0.120 0.000 0.836 192 L CB -0.049 42.111 42.059 0.170 0.000 1.112 192 L HN 0.712 nan 8.230 nan 0.000 0.465 193 K N 2.519 122.999 120.400 0.133 0.000 2.375 193 K HA 0.360 4.681 4.320 0.002 0.000 0.249 193 K C -0.457 176.229 176.600 0.145 0.000 0.942 193 K CA -0.812 55.542 56.287 0.112 0.000 0.806 193 K CB 1.547 34.096 32.500 0.081 0.000 1.227 193 K HN 0.694 nan 8.250 nan 0.000 0.430 194 E N 0.316 120.597 120.200 0.135 0.000 2.529 194 E HA 0.252 4.603 4.350 0.002 0.000 0.259 194 E C 0.983 177.712 176.600 0.215 0.000 0.966 194 E CA 1.891 58.400 56.400 0.181 0.000 0.937 194 E CB -0.071 29.706 29.700 0.129 0.000 0.923 194 E HN 1.241 nan 8.360 nan 0.000 0.468 195 G N 3.785 112.788 108.800 0.338 0.000 2.195 195 G HA2 -0.255 3.706 3.960 0.002 0.000 0.224 195 G HA3 -0.255 3.706 3.960 0.002 0.000 0.224 195 G C 0.232 175.109 174.900 -0.038 0.000 0.990 195 G CA 0.092 45.338 45.100 0.242 0.000 0.639 195 G HN 0.522 nan 8.290 nan 0.000 0.514 196 M N 0.934 120.595 119.600 0.101 0.000 2.217 196 M HA 0.583 5.064 4.480 0.002 0.000 0.354 196 M C -0.514 175.924 176.300 0.229 0.000 1.225 196 M CA 0.076 55.466 55.300 0.150 0.000 1.137 196 M CB 0.433 33.219 32.600 0.311 0.000 1.576 196 M HN 0.031 nan 8.290 nan 0.000 0.461 197 F N 4.113 124.173 119.950 0.183 0.000 2.482 197 F HA 0.713 5.242 4.527 0.003 0.000 0.331 197 F C -0.371 175.496 175.800 0.112 0.000 1.115 197 F CA -1.514 56.485 58.000 -0.002 0.000 0.955 197 F CB 0.972 39.942 39.000 -0.050 0.000 1.136 197 F HN 0.489 nan 8.300 nan 0.000 0.452 198 F N -1.469 118.645 119.950 0.273 0.000 2.773 198 F HA 0.719 5.246 4.527 0.001 0.000 0.314 198 F C -0.676 175.135 175.800 0.020 0.000 1.160 198 F CA -1.497 56.572 58.000 0.116 0.000 0.920 198 F CB 0.921 39.973 39.000 0.087 0.000 1.323 198 F HN 0.391 nan 8.300 nan 0.000 0.457 199 T N -0.657 113.995 114.554 0.164 0.000 2.943 199 T HA 0.796 5.147 4.350 0.002 0.000 0.284 199 T C -1.125 173.683 174.700 0.180 0.000 1.015 199 T CA -0.741 61.392 62.100 0.056 0.000 1.042 199 T CB 1.649 70.396 68.868 -0.202 0.000 1.055 199 T HN 0.768 nan 8.240 nan 0.000 0.500 200 V N 2.921 122.916 119.914 0.135 0.000 2.407 200 V HA 0.486 4.607 4.120 0.002 0.000 0.291 200 V C -0.126 176.011 176.094 0.072 0.000 1.018 200 V CA -0.755 61.609 62.300 0.107 0.000 0.842 200 V CB 1.034 32.909 31.823 0.086 0.000 0.996 200 V HN 1.116 nan 8.190 nan 0.000 0.426 201 E N 4.449 124.697 120.200 0.080 0.000 4.139 201 E HA 0.316 4.666 4.350 0.002 0.000 0.227 201 E C -2.976 173.682 176.600 0.098 0.000 1.187 201 E CA -1.622 54.834 56.400 0.093 0.000 1.324 201 E CB 1.204 30.979 29.700 0.124 0.000 1.207 201 E HN 0.471 nan 8.360 nan 0.000 0.422 202 P HA 0.007 nan 4.420 nan 0.000 0.268 202 P C -0.546 176.814 177.300 0.101 0.000 1.204 202 P CA 0.201 63.361 63.100 0.101 0.000 0.768 202 P CB 0.726 32.479 31.700 0.088 0.000 0.842 203 M N 3.735 123.397 119.600 0.104 0.000 2.294 203 M HA 0.445 4.926 4.480 0.002 0.000 0.335 203 M C -0.268 176.088 176.300 0.093 0.000 1.079 203 M CA -0.447 54.899 55.300 0.076 0.000 0.982 203 M CB 1.589 34.220 32.600 0.052 0.000 1.651 203 M HN 0.123 nan 8.290 nan 0.000 0.437 204 I N 3.116 123.727 120.570 0.068 0.000 2.466 204 I HA 0.424 4.595 4.170 0.002 0.000 0.289 204 I C -0.894 175.235 176.117 0.020 0.000 1.026 204 I CA -0.761 60.583 61.300 0.072 0.000 1.078 204 I CB 1.737 39.781 38.000 0.072 0.000 1.249 204 I HN 0.638 nan 8.210 nan 0.000 0.429 205 N N 3.870 122.609 118.700 0.066 0.000 2.430 205 N HA 0.449 5.190 4.740 0.002 0.000 0.292 205 N C 0.868 176.427 175.510 0.080 0.000 1.051 205 N CA -0.429 52.653 53.050 0.053 0.000 0.917 205 N CB 2.243 40.785 38.487 0.092 0.000 1.164 205 N HN 0.703 nan 8.380 nan 0.000 0.484 206 A N 1.438 124.274 122.820 0.028 0.000 2.015 206 A HA 0.091 4.412 4.320 0.002 0.000 0.219 206 A C 1.259 178.983 177.584 0.234 0.000 1.163 206 A CA 1.688 53.828 52.037 0.171 0.000 0.646 206 A CB -0.512 18.543 19.000 0.090 0.000 0.806 206 A HN 0.646 nan 8.150 nan 0.000 0.448 207 G N -0.833 108.053 108.800 0.143 0.000 3.134 207 G HA2 0.287 4.247 3.960 0.002 0.000 0.158 207 G HA3 0.287 4.247 3.960 0.002 0.000 0.158 207 G C 0.013 174.988 174.900 0.124 0.000 1.334 207 G CA -0.246 44.924 45.100 0.117 0.000 1.001 207 G HN 0.361 nan 8.290 nan 0.000 0.600 208 N N -0.121 118.636 118.700 0.094 0.000 2.508 208 N HA 0.003 4.744 4.740 0.002 0.000 0.264 208 N C 1.278 176.857 175.510 0.115 0.000 1.216 208 N CA -0.290 52.830 53.050 0.116 0.000 0.943 208 N CB 1.028 39.551 38.487 0.061 0.000 1.113 208 N HN 0.474 nan 8.380 nan 0.000 0.447 209 Y N 0.915 121.237 120.300 0.037 0.000 2.574 209 Y HA 0.069 4.620 4.550 0.001 0.000 0.294 209 Y C 0.227 176.149 175.900 0.038 0.000 1.142 209 Y CA -0.227 57.894 58.100 0.035 0.000 1.314 209 Y CB -0.466 37.999 38.460 0.009 0.000 0.991 209 Y HN 0.350 nan 8.280 nan 0.000 0.555 210 D N 1.671 121.680 120.400 -0.651 0.000 2.351 210 D HA 0.238 4.878 4.640 0.002 0.000 0.251 210 D C -0.127 176.027 176.300 -0.245 0.000 1.137 210 D CA 0.263 53.853 54.000 -0.683 0.000 0.879 210 D CB 1.036 41.498 40.800 -0.563 0.000 1.181 210 D HN 0.420 nan 8.370 nan 0.000 0.448 211 T N 0.726 115.195 114.554 -0.141 0.000 2.916 211 T HA 0.712 5.063 4.350 0.002 0.000 0.292 211 T C -0.032 174.677 174.700 0.015 0.000 1.064 211 T CA -0.917 61.174 62.100 -0.014 0.000 1.011 211 T CB 0.897 69.808 68.868 0.073 0.000 1.152 211 T HN 0.313 nan 8.240 nan 0.000 0.510 212 I N 1.747 122.337 120.570 0.034 0.000 2.499 212 I HA 0.375 4.546 4.170 0.002 0.000 0.288 212 I C -1.042 175.109 176.117 0.056 0.000 1.048 212 I CA -1.181 60.144 61.300 0.041 0.000 1.062 212 I CB 2.099 40.115 38.000 0.027 0.000 1.238 212 I HN 0.554 nan 8.210 nan 0.000 0.426 213 L N 5.698 126.969 121.223 0.079 0.000 2.331 213 L HA 0.314 4.655 4.340 0.002 0.000 0.278 213 L C 0.563 177.462 176.870 0.048 0.000 1.106 213 L CA 0.489 55.375 54.840 0.076 0.000 0.824 213 L CB 1.455 43.577 42.059 0.106 0.000 1.142 213 L HN 0.629 nan 8.230 nan 0.000 0.443 214 S N 4.377 120.108 115.700 0.052 0.000 2.466 214 S HA 0.076 4.547 4.470 0.002 0.000 0.286 214 S C 1.221 175.839 174.600 0.031 0.000 1.221 214 S CA -0.271 57.958 58.200 0.048 0.000 1.091 214 S CB 0.037 63.279 63.200 0.070 0.000 0.956 214 S HN 0.729 nan 8.310 nan 0.000 0.501 215 K N 3.872 124.284 120.400 0.020 0.000 2.148 215 K HA -0.091 4.230 4.320 0.002 0.000 0.204 215 K C 1.766 178.373 176.600 0.011 0.000 1.050 215 K CA 0.716 57.007 56.287 0.006 0.000 0.942 215 K CB -0.404 32.099 32.500 0.005 0.000 0.724 215 K HN 0.595 nan 8.250 nan 0.000 0.446 216 L N 2.446 123.684 121.223 0.024 0.000 1.994 216 L HA -0.199 4.142 4.340 0.002 0.000 0.208 216 L C 1.523 178.419 176.870 0.043 0.000 1.071 216 L CA 2.270 57.128 54.840 0.029 0.000 0.745 216 L CB -0.487 41.590 42.059 0.031 0.000 0.892 216 L HN 0.264 nan 8.230 nan 0.000 0.431 217 D N -2.299 118.143 120.400 0.069 0.000 2.379 217 D HA 0.170 4.811 4.640 0.002 0.000 0.208 217 D C 1.589 177.985 176.300 0.160 0.000 1.065 217 D CA 0.657 54.728 54.000 0.118 0.000 0.848 217 D CB -0.050 40.831 40.800 0.135 0.000 0.949 217 D HN 0.390 nan 8.370 nan 0.000 0.509 218 G N -0.564 108.265 108.800 0.047 0.000 2.189 218 G HA2 -0.327 3.634 3.960 0.002 0.000 0.267 218 G HA3 -0.327 3.634 3.960 0.002 0.000 0.267 218 G C 0.530 175.238 174.900 -0.321 0.000 0.975 218 G CA 0.601 45.620 45.100 -0.134 0.000 0.644 218 G HN 0.411 nan 8.290 nan 0.000 0.537 219 W N -0.672 120.697 121.300 0.117 0.000 4.359 219 W HA 0.316 4.977 4.660 0.001 0.000 0.200 219 W C 1.106 177.715 176.519 0.151 0.000 1.068 219 W CA 0.536 57.989 57.345 0.180 0.000 1.787 219 W CB 0.009 29.643 29.460 0.290 0.000 0.717 219 W HN 0.144 nan 8.180 nan 0.000 0.930 220 T N 3.022 117.774 114.554 0.330 0.000 2.817 220 T HA 0.294 4.645 4.350 0.002 0.000 0.295 220 T C -0.056 174.684 174.700 0.067 0.000 0.958 220 T CA 0.212 62.421 62.100 0.183 0.000 1.157 220 T CB 0.828 69.767 68.868 0.118 0.000 0.898 220 T HN -0.350 nan 8.240 nan 0.000 0.536 221 V N 5.056 124.950 119.914 -0.033 0.000 2.394 221 V HA 0.583 4.704 4.120 0.002 0.000 0.282 221 V C 0.696 176.733 176.094 -0.096 0.000 1.031 221 V CA -0.817 61.412 62.300 -0.118 0.000 0.881 221 V CB 1.376 32.964 31.823 -0.391 0.000 0.982 221 V HN 1.110 nan 8.190 nan 0.000 0.451 222 T N 0.123 114.653 114.554 -0.039 0.000 2.930 222 T HA 0.597 4.948 4.350 0.002 0.000 0.290 222 T C -0.019 174.702 174.700 0.036 0.000 1.052 222 T CA -0.594 61.498 62.100 -0.013 0.000 1.017 222 T CB 1.727 70.628 68.868 0.055 0.000 1.137 222 T HN 0.726 nan 8.240 nan 0.000 0.511 223 T N -0.687 113.916 114.554 0.083 0.000 2.884 223 T HA 0.269 4.620 4.350 0.002 0.000 0.298 223 T C 1.210 175.942 174.700 0.053 0.000 0.998 223 T CA -0.801 61.334 62.100 0.058 0.000 1.124 223 T CB 1.158 70.069 68.868 0.071 0.000 0.931 223 T HN 0.848 nan 8.240 nan 0.000 0.531 224 R N 1.645 122.144 120.500 -0.001 0.000 2.096 224 R HA -0.128 4.213 4.340 0.002 0.000 0.235 224 R C 1.382 177.678 176.300 -0.008 0.000 1.127 224 R CA 1.935 58.029 56.100 -0.010 0.000 0.968 224 R CB -0.350 29.921 30.300 -0.049 0.000 0.861 224 R HN 0.877 nan 8.270 nan 0.000 0.440 225 D N -0.016 120.378 120.400 -0.010 0.000 2.336 225 D HA -0.073 4.568 4.640 0.002 0.000 0.229 225 D C -0.062 176.223 176.300 -0.023 0.000 1.061 225 D CA 0.161 54.154 54.000 -0.012 0.000 0.875 225 D CB 0.143 40.943 40.800 -0.001 0.000 0.904 225 D HN 0.100 nan 8.370 nan 0.000 0.525 226 K N -0.341 120.046 120.400 -0.022 0.000 3.349 226 K HA -0.174 4.147 4.320 0.002 0.000 0.310 226 K C 0.195 176.769 176.600 -0.043 0.000 1.267 226 K CA 0.977 57.197 56.287 -0.111 0.000 0.920 226 K CB -2.884 29.467 32.500 -0.248 0.000 1.240 226 K HN 0.579 nan 8.250 nan 0.000 0.453 227 S N 0.339 116.053 115.700 0.024 0.000 2.593 227 S HA 0.441 4.912 4.470 0.002 0.000 0.269 227 S C 0.883 175.531 174.600 0.081 0.000 1.334 227 S CA -0.942 57.285 58.200 0.046 0.000 1.015 227 S CB 1.116 64.348 63.200 0.053 0.000 0.912 227 S HN 0.254 nan 8.310 nan 0.000 0.541 228 L N 2.029 123.289 121.223 0.062 0.000 2.483 228 L HA 0.328 4.669 4.340 0.002 0.000 0.276 228 L C 0.762 177.643 176.870 0.018 0.000 1.213 228 L CA -0.060 54.810 54.840 0.051 0.000 0.843 228 L CB 0.751 42.823 42.059 0.022 0.000 1.107 228 L HN 0.828 nan 8.230 nan 0.000 0.487 229 S N 1.346 117.049 115.700 0.005 0.000 2.536 229 S HA 0.858 5.329 4.470 0.002 0.000 0.287 229 S C -0.903 173.675 174.600 -0.037 0.000 1.101 229 S CA -0.373 57.816 58.200 -0.018 0.000 0.950 229 S CB 1.785 64.980 63.200 -0.008 0.000 1.056 229 S HN 0.732 nan 8.310 nan 0.000 0.481 230 A N 2.752 125.547 122.820 -0.042 0.000 2.469 230 A HA 0.873 5.194 4.320 0.002 0.000 0.299 230 A C -1.002 176.566 177.584 -0.027 0.000 1.098 230 A CA -0.648 51.360 52.037 -0.048 0.000 0.737 230 A CB 1.900 20.886 19.000 -0.023 0.000 1.312 230 A HN 0.806 nan 8.150 nan 0.000 0.414 231 Q N 0.352 120.095 119.800 -0.095 0.000 2.377 231 Q HA 0.702 5.043 4.340 0.002 0.000 0.279 231 Q C -2.204 173.678 176.000 -0.197 0.000 1.049 231 Q CA -0.423 55.349 55.803 -0.051 0.000 0.825 231 Q CB 1.714 30.422 28.738 -0.050 0.000 1.401 231 Q HN 0.649 nan 8.270 nan 0.000 0.404 232 F N 0.654 120.587 119.950 -0.029 0.000 2.603 232 F HA 0.551 5.079 4.527 0.001 0.000 0.317 232 F C -0.466 175.276 175.800 -0.095 0.000 1.066 232 F CA -0.636 57.322 58.000 -0.071 0.000 0.941 232 F CB 2.452 41.405 39.000 -0.079 0.000 1.291 232 F HN 0.555 nan 8.300 nan 0.000 0.472 233 E N 1.158 121.383 120.200 0.040 0.000 2.321 233 E HA 0.354 4.704 4.350 0.002 0.000 0.278 233 E C -1.944 174.579 176.600 -0.128 0.000 0.902 233 E CA -0.679 55.718 56.400 -0.004 0.000 0.758 233 E CB 1.427 31.166 29.700 0.065 0.000 1.213 233 E HN 0.595 nan 8.360 nan 0.000 0.426 234 H N 1.335 120.440 119.070 0.058 0.000 2.747 234 H HA 0.395 4.952 4.556 0.001 0.000 0.371 234 H C -0.862 174.478 175.328 0.019 0.000 1.161 234 H CA -0.536 55.531 56.048 0.031 0.000 1.167 234 H CB 2.327 32.074 29.762 -0.025 0.000 1.732 234 H HN 0.391 nan 8.280 nan 0.000 0.544 235 T N 4.094 118.766 114.554 0.197 0.000 2.767 235 T HA 0.493 4.844 4.350 0.002 0.000 0.288 235 T C 0.689 175.419 174.700 0.049 0.000 0.963 235 T CA -0.533 61.642 62.100 0.123 0.000 1.019 235 T CB 0.051 69.010 68.868 0.152 0.000 0.923 235 T HN 0.486 nan 8.240 nan 0.000 0.468 236 I N -0.173 120.334 120.570 -0.105 0.000 3.145 236 I HA 0.998 5.169 4.170 0.002 0.000 0.313 236 I C -0.363 175.488 176.117 -0.443 0.000 1.122 236 I CA -1.224 59.839 61.300 -0.396 0.000 0.987 236 I CB 2.377 40.165 38.000 -0.353 0.000 1.236 236 I HN 0.681 nan 8.210 nan 0.000 0.453 237 G N 2.279 110.740 108.800 -0.566 0.000 2.638 237 G HA2 0.578 4.539 3.960 0.002 0.000 0.302 237 G HA3 0.578 4.539 3.960 0.002 0.000 0.302 237 G C -1.357 173.563 174.900 0.033 0.000 1.365 237 G CA -0.638 44.393 45.100 -0.115 0.000 0.987 237 G HN 0.511 nan 8.290 nan 0.000 0.495 238 V N 2.200 122.227 119.914 0.188 0.000 2.432 238 V HA 0.426 4.547 4.120 0.002 0.000 0.271 238 V C 1.147 177.440 176.094 0.331 0.000 1.046 238 V CA -0.158 62.273 62.300 0.219 0.000 0.945 238 V CB 0.436 32.394 31.823 0.224 0.000 0.992 238 V HN 1.021 nan 8.190 nan 0.000 0.471 239 T N 2.236 116.910 114.554 0.200 0.000 2.867 239 T HA 0.498 4.849 4.350 0.002 0.000 0.286 239 T C 1.536 176.269 174.700 0.055 0.000 1.022 239 T CA 0.066 62.229 62.100 0.106 0.000 0.933 239 T CB 1.060 69.912 68.868 -0.027 0.000 1.280 239 T HN 0.606 nan 8.240 nan 0.000 0.566 240 K N 0.040 120.430 120.400 -0.016 0.000 2.097 240 K HA -0.103 4.218 4.320 0.002 0.000 0.206 240 K C 1.784 178.380 176.600 -0.008 0.000 1.049 240 K CA 2.106 58.386 56.287 -0.012 0.000 0.933 240 K CB -1.275 31.199 32.500 -0.042 0.000 0.717 240 K HN 0.748 nan 8.250 nan 0.000 0.442 241 D N -2.071 118.310 120.400 -0.031 0.000 2.338 241 D HA 0.195 4.836 4.640 0.002 0.000 0.224 241 D C 1.364 177.650 176.300 -0.025 0.000 0.967 241 D CA 1.477 55.453 54.000 -0.040 0.000 0.896 241 D CB 0.906 41.657 40.800 -0.082 0.000 1.028 241 D HN 0.521 nan 8.370 nan 0.000 0.493 242 G N -0.498 108.283 108.800 -0.032 0.000 3.331 242 G HA2 0.359 4.320 3.960 0.002 0.000 0.153 242 G HA3 0.359 4.320 3.960 0.002 0.000 0.153 242 G C -1.317 173.625 174.900 0.070 0.000 1.216 242 G CA -0.163 44.943 45.100 0.010 0.000 1.426 242 G HN 0.173 nan 8.290 nan 0.000 0.705 243 F N 0.089 120.014 119.950 -0.042 0.000 2.603 243 F HA 0.901 5.429 4.527 0.001 0.000 0.317 243 F C -0.816 174.894 175.800 -0.149 0.000 1.066 243 F CA -1.271 56.674 58.000 -0.091 0.000 0.941 243 F CB 2.364 41.299 39.000 -0.108 0.000 1.291 243 F HN 0.476 nan 8.300 nan 0.000 0.472 244 E N 2.703 122.855 120.200 -0.081 0.000 2.241 244 E HA 0.448 4.799 4.350 0.002 0.000 0.263 244 E C -1.520 174.833 176.600 -0.412 0.000 0.882 244 E CA -0.764 55.476 56.400 -0.267 0.000 0.769 244 E CB 1.742 31.254 29.700 -0.313 0.000 1.185 244 E HN 0.791 nan 8.360 nan 0.000 0.415 245 I N 5.844 126.273 120.570 -0.235 0.000 2.379 245 I HA 0.048 4.219 4.170 0.002 0.000 0.290 245 I C 0.429 176.331 176.117 -0.359 0.000 1.063 245 I CA -0.219 60.877 61.300 -0.341 0.000 1.351 245 I CB 0.320 38.115 38.000 -0.341 0.000 1.410 245 I HN 0.696 nan 8.210 nan 0.000 0.505 246 F N 2.370 122.231 119.950 -0.148 0.000 2.293 246 F HA -0.083 4.445 4.527 0.001 0.000 0.297 246 F C 2.225 177.966 175.800 -0.098 0.000 1.089 246 F CA 0.447 58.359 58.000 -0.147 0.000 1.377 246 F CB -0.558 38.307 39.000 -0.224 0.000 1.051 246 F HN 0.423 nan 8.300 nan 0.000 0.511 247 T N -0.186 114.427 114.554 0.098 0.000 3.419 247 T HA 0.542 4.893 4.350 0.002 0.000 0.228 247 T C -0.054 174.709 174.700 0.105 0.000 0.939 247 T CA 0.037 62.220 62.100 0.138 0.000 0.992 247 T CB -0.851 68.181 68.868 0.273 0.000 1.186 247 T HN -0.028 nan 8.240 nan 0.000 0.612 248 L N 0.000 121.242 121.223 0.031 0.000 2.949 248 L HA 0.000 4.341 4.340 0.002 0.000 0.249 248 L CA 0.000 54.866 54.840 0.044 0.000 0.813 248 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502