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 3i0p_1_A DATA FIRST_RESID 5 DATA SEQUENCE QTKNVSIDTI KEFMYQVLLK VGSDEENARM VRDTLIAADL RGMDTHGIQR DATA SEQUENCE FKTVYIDRIK KGMINPTAKP SIIRETSTTC VLDGNNGFGH VNGTIGMKMA DATA SEQUENCE IEKAKKYGMG MVVVRNSTHF GIAGYYSLLA AQEGCIGICG TNARSSVAAT DATA SEQUENCE FGDEPILGTN PLAIGIPSDE AFPYCFDGAT SISPTGRFEK YVRMGKTVDK DATA SEQUENCE SWASMKGGKP IEDPKELLEN YPKGKAYLHP LGGSDEVSGS HKGYCLSEFV DATA SEQUENCE EIMSSCLSIA NFLNHIEEEK EKSGKFSLGH FFIAINVECF RDLNEFKKNV DATA SEQUENCE GDINRTLRNT DKLPGHDRIY TAGEKEYETE QKRRKFGDDL PLVTINEMKE DATA SEQUENCE LSSFYNVPLP F 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 5 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 5 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 6 T N 1.299 115.820 114.554 -0.055 0.000 2.932 6 T HA 0.689 5.040 4.350 0.001 0.000 0.318 6 T C -1.946 172.699 174.700 -0.091 0.000 1.265 6 T CA -0.560 61.501 62.100 -0.065 0.000 1.036 6 T CB 1.125 69.962 68.868 -0.052 0.000 1.209 6 T HN 0.557 nan 8.240 nan 0.000 0.484 7 K N 3.145 123.472 120.400 -0.121 0.000 2.345 7 K HA 0.411 4.731 4.320 0.001 0.000 0.255 7 K C -0.586 175.906 176.600 -0.180 0.000 0.934 7 K CA -0.803 55.375 56.287 -0.181 0.000 0.801 7 K CB 1.097 33.428 32.500 -0.281 0.000 1.137 7 K HN 0.617 nan 8.250 nan 0.000 0.424 8 N N 3.606 122.210 118.700 -0.160 0.000 2.430 8 N HA 0.143 4.884 4.740 0.001 0.000 0.265 8 N C -1.292 174.139 175.510 -0.132 0.000 1.100 8 N CA -0.036 52.947 53.050 -0.112 0.000 0.961 8 N CB 0.929 39.374 38.487 -0.069 0.000 1.075 8 N HN 0.238 nan 8.380 nan 0.000 0.478 9 V N 2.302 122.168 119.914 -0.080 0.000 2.656 9 V HA 0.259 4.379 4.120 0.001 0.000 0.307 9 V C 0.380 176.480 176.094 0.009 0.000 1.051 9 V CA -1.048 61.237 62.300 -0.025 0.000 0.893 9 V CB 1.524 33.352 31.823 0.007 0.000 0.999 9 V HN 0.774 nan 8.190 nan 0.000 0.426 10 S N 4.534 120.252 115.700 0.031 0.000 2.579 10 S HA 0.264 4.734 4.470 0.001 0.000 0.275 10 S C 1.211 175.816 174.600 0.010 0.000 1.345 10 S CA -0.533 57.679 58.200 0.021 0.000 1.031 10 S CB 0.597 63.812 63.200 0.025 0.000 0.892 10 S HN 0.478 nan 8.310 nan 0.000 0.529 11 I N 1.671 122.236 120.570 -0.008 0.000 2.151 11 I HA -0.181 3.990 4.170 0.001 0.000 0.243 11 I C 2.121 178.227 176.117 -0.020 0.000 1.080 11 I CA 1.494 62.780 61.300 -0.022 0.000 1.339 11 I CB -1.576 36.401 38.000 -0.039 0.000 1.039 11 I HN 0.729 nan 8.210 nan 0.000 0.409 12 D N 0.490 120.881 120.400 -0.016 0.000 2.116 12 D HA -0.161 4.479 4.640 0.001 0.000 0.193 12 D C 2.106 178.412 176.300 0.010 0.000 0.998 12 D CA 1.947 55.940 54.000 -0.012 0.000 0.836 12 D CB -0.210 40.584 40.800 -0.009 0.000 0.951 12 D HN 0.319 nan 8.370 nan 0.000 0.449 13 T N 1.491 116.061 114.554 0.027 0.000 2.652 13 T HA -0.127 4.224 4.350 0.001 0.000 0.267 13 T C 2.292 177.032 174.700 0.066 0.000 1.039 13 T CA 0.793 62.923 62.100 0.050 0.000 1.153 13 T CB -0.304 68.604 68.868 0.067 0.000 0.863 13 T HN 0.164 nan 8.240 nan 0.000 0.428 14 I N 0.572 121.165 120.570 0.038 0.000 2.163 14 I HA -0.198 3.973 4.170 0.001 0.000 0.243 14 I C 2.657 178.778 176.117 0.006 0.000 1.085 14 I CA 1.378 62.695 61.300 0.029 0.000 1.347 14 I CB -0.342 37.652 38.000 -0.010 0.000 1.044 14 I HN 0.179 nan 8.210 nan 0.000 0.408 15 K N 0.532 120.917 120.400 -0.025 0.000 2.001 15 K HA -0.248 4.073 4.320 0.001 0.000 0.214 15 K C 2.165 178.753 176.600 -0.021 0.000 1.050 15 K CA 1.831 58.081 56.287 -0.061 0.000 0.934 15 K CB -0.097 32.362 32.500 -0.068 0.000 0.718 15 K HN 0.074 nan 8.250 nan 0.000 0.443 16 E N -0.108 120.112 120.200 0.033 0.000 2.150 16 E HA -0.133 4.217 4.350 0.001 0.000 0.193 16 E C 1.544 178.232 176.600 0.146 0.000 0.985 16 E CA 0.745 57.202 56.400 0.096 0.000 0.814 16 E CB -0.157 29.593 29.700 0.083 0.000 0.752 16 E HN 0.249 nan 8.360 nan 0.000 0.466 17 F N -0.054 119.880 119.950 -0.026 0.000 2.146 17 F HA -0.078 4.449 4.527 0.001 0.000 0.298 17 F C 2.157 177.915 175.800 -0.071 0.000 1.096 17 F CA 1.287 59.265 58.000 -0.036 0.000 1.275 17 F CB -0.203 38.765 39.000 -0.054 0.000 1.008 17 F HN 0.004 nan 8.300 nan 0.000 0.480 18 M N -1.103 118.365 119.600 -0.220 0.000 2.117 18 M HA -0.234 4.247 4.480 0.001 0.000 0.262 18 M C 2.129 178.292 176.300 -0.229 0.000 1.065 18 M CA 1.934 56.899 55.300 -0.558 0.000 1.114 18 M CB -0.595 31.614 32.600 -0.652 0.000 1.361 18 M HN 0.399 nan 8.290 nan 0.000 0.408 19 Y N 0.363 120.520 120.300 -0.237 0.000 2.242 19 Y HA -0.225 4.325 4.550 0.001 0.000 0.291 19 Y C 2.226 178.043 175.900 -0.137 0.000 1.137 19 Y CA 1.451 59.453 58.100 -0.165 0.000 1.181 19 Y CB -0.175 38.206 38.460 -0.131 0.000 0.989 19 Y HN 0.233 nan 8.280 nan 0.000 0.527 20 Q N -0.240 119.418 119.800 -0.237 0.000 2.079 20 Q HA -0.104 4.237 4.340 0.001 0.000 0.200 20 Q C 2.516 178.336 176.000 -0.301 0.000 0.974 20 Q CA 1.675 57.298 55.803 -0.301 0.000 0.840 20 Q CB -0.828 27.823 28.738 -0.143 0.000 0.898 20 Q HN 0.476 nan 8.270 nan 0.000 0.430 21 V N 1.270 120.979 119.914 -0.342 0.000 2.490 21 V HA -0.213 3.908 4.120 0.001 0.000 0.250 21 V C 2.380 178.320 176.094 -0.257 0.000 1.061 21 V CA 1.218 63.329 62.300 -0.314 0.000 1.064 21 V CB -0.574 31.066 31.823 -0.305 0.000 0.670 21 V HN 0.221 nan 8.190 nan 0.000 0.461 22 L N -0.941 120.196 121.223 -0.143 0.000 2.156 22 L HA -0.113 4.228 4.340 0.001 0.000 0.208 22 L C 2.337 179.114 176.870 -0.156 0.000 1.095 22 L CA 1.214 55.994 54.840 -0.100 0.000 0.770 22 L CB -0.379 41.647 42.059 -0.055 0.000 0.914 22 L HN 0.291 nan 8.230 nan 0.000 0.439 23 L N -0.628 120.440 121.223 -0.258 0.000 2.027 23 L HA -0.194 4.146 4.340 0.001 0.000 0.206 23 L C 2.698 179.463 176.870 -0.175 0.000 1.074 23 L CA 1.073 55.770 54.840 -0.238 0.000 0.745 23 L CB -0.532 41.318 42.059 -0.348 0.000 0.898 23 L HN 0.180 nan 8.230 nan 0.000 0.433 24 K N 0.192 120.469 120.400 -0.205 0.000 2.103 24 K HA -0.125 4.196 4.320 0.001 0.000 0.207 24 K C 1.737 178.213 176.600 -0.207 0.000 1.048 24 K CA 1.592 57.778 56.287 -0.169 0.000 0.930 24 K CB -0.532 31.875 32.500 -0.155 0.000 0.716 24 K HN 0.395 nan 8.250 nan 0.000 0.444 25 V N -2.548 117.183 119.914 -0.305 0.000 3.620 25 V HA 0.336 4.457 4.120 0.001 0.000 0.286 25 V C 0.914 176.956 176.094 -0.086 0.000 1.288 25 V CA 0.537 62.699 62.300 -0.230 0.000 1.178 25 V CB -0.572 31.078 31.823 -0.288 0.000 0.986 25 V HN 0.377 nan 8.190 nan 0.000 0.431 26 G N -0.101 108.659 108.800 -0.067 0.000 2.131 26 G HA2 -0.229 3.732 3.960 0.001 0.000 0.223 26 G HA3 -0.229 3.732 3.960 0.001 0.000 0.223 26 G C 0.132 175.038 174.900 0.012 0.000 0.990 26 G CA 0.140 45.226 45.100 -0.024 0.000 0.671 26 G HN 0.739 nan 8.290 nan 0.000 0.521 27 S N 0.689 116.409 115.700 0.032 0.000 2.562 27 S HA 0.336 4.807 4.470 0.001 0.000 0.281 27 S C 0.533 175.171 174.600 0.062 0.000 1.333 27 S CA -0.034 58.231 58.200 0.107 0.000 1.052 27 S CB 1.308 64.600 63.200 0.153 0.000 0.884 27 S HN 0.510 nan 8.310 nan 0.000 0.506 28 D N 1.550 122.009 120.400 0.097 0.000 2.472 28 D HA -0.080 4.561 4.640 0.001 0.000 0.237 28 D C 1.144 177.483 176.300 0.066 0.000 1.141 28 D CA 0.013 54.058 54.000 0.074 0.000 0.875 28 D CB 0.628 41.484 40.800 0.093 0.000 1.192 28 D HN 0.619 nan 8.370 nan 0.000 0.450 29 E N 3.255 123.485 120.200 0.050 0.000 2.058 29 E HA -0.243 4.108 4.350 0.001 0.000 0.194 29 E C 1.483 178.157 176.600 0.122 0.000 0.997 29 E CA 1.180 57.622 56.400 0.071 0.000 0.801 29 E CB -0.021 29.724 29.700 0.075 0.000 0.746 29 E HN 0.739 nan 8.360 nan 0.000 0.450 30 E N -0.085 120.169 120.200 0.091 0.000 2.077 30 E HA -0.196 4.154 4.350 0.001 0.000 0.193 30 E C 1.872 178.513 176.600 0.068 0.000 0.989 30 E CA 1.131 57.576 56.400 0.076 0.000 0.800 30 E CB 0.009 29.745 29.700 0.061 0.000 0.746 30 E HN 0.170 nan 8.360 nan 0.000 0.452 31 N N 0.682 119.433 118.700 0.086 0.000 2.061 31 N HA -0.192 4.548 4.740 0.001 0.000 0.193 31 N C 1.630 177.111 175.510 -0.048 0.000 1.030 31 N CA 1.519 54.620 53.050 0.084 0.000 0.856 31 N CB -0.604 38.019 38.487 0.225 0.000 1.023 31 N HN 0.258 nan 8.380 nan 0.000 0.424 32 A N 0.981 123.799 122.820 -0.003 0.000 1.908 32 A HA -0.138 4.182 4.320 0.001 0.000 0.218 32 A C 2.265 179.866 177.584 0.028 0.000 1.181 32 A CA 1.354 53.373 52.037 -0.030 0.000 0.627 32 A CB -0.427 18.572 19.000 -0.001 0.000 0.818 32 A HN 0.226 nan 8.150 nan 0.000 0.445 33 R N -1.308 119.243 120.500 0.085 0.000 2.066 33 R HA -0.034 4.306 4.340 0.001 0.000 0.232 33 R C 2.341 178.578 176.300 -0.105 0.000 1.131 33 R CA 1.695 57.777 56.100 -0.030 0.000 0.955 33 R CB -0.336 29.934 30.300 -0.050 0.000 0.851 33 R HN 0.571 nan 8.270 nan 0.000 0.432 34 M N -0.170 119.380 119.600 -0.083 0.000 2.086 34 M HA -0.175 4.305 4.480 0.001 0.000 0.261 34 M C 2.273 178.437 176.300 -0.227 0.000 1.067 34 M CA 1.486 56.734 55.300 -0.087 0.000 1.116 34 M CB -0.158 32.445 32.600 0.006 0.000 1.348 34 M HN 0.011 nan 8.290 nan 0.000 0.407 35 V N 0.815 120.517 119.914 -0.354 0.000 2.358 35 V HA -0.259 3.861 4.120 0.001 0.000 0.246 35 V C 2.382 178.102 176.094 -0.622 0.000 1.047 35 V CA 2.251 64.146 62.300 -0.675 0.000 1.035 35 V CB -0.836 30.381 31.823 -1.011 0.000 0.658 35 V HN 0.529 nan 8.190 nan 0.000 0.452 36 R N 0.693 120.947 120.500 -0.410 0.000 2.115 36 R HA -0.098 4.242 4.340 0.001 0.000 0.226 36 R C 1.640 177.748 176.300 -0.320 0.000 1.100 36 R CA 1.899 57.795 56.100 -0.340 0.000 0.980 36 R CB -0.970 29.203 30.300 -0.211 0.000 0.875 36 R HN 0.362 nan 8.270 nan 0.000 0.445 37 D N 0.286 120.506 120.400 -0.300 0.000 2.104 37 D HA -0.163 4.478 4.640 0.001 0.000 0.194 37 D C 1.841 177.868 176.300 -0.455 0.000 0.994 37 D CA 2.297 56.137 54.000 -0.266 0.000 0.830 37 D CB -0.440 40.271 40.800 -0.149 0.000 0.959 37 D HN 0.520 nan 8.370 nan 0.000 0.452 38 T N -1.152 112.940 114.554 -0.769 0.000 3.043 38 T HA 0.026 4.376 4.350 0.001 0.000 0.263 38 T C 2.166 176.546 174.700 -0.534 0.000 1.094 38 T CA 0.284 61.709 62.100 -1.125 0.000 1.127 38 T CB -0.172 67.848 68.868 -1.414 0.000 0.905 38 T HN 0.058 nan 8.240 nan 0.000 0.490 39 L N -0.151 120.807 121.223 -0.441 0.000 2.023 39 L HA 0.130 4.471 4.340 0.001 0.000 0.205 39 L C 2.619 179.382 176.870 -0.178 0.000 1.073 39 L CA 1.072 55.751 54.840 -0.268 0.000 0.745 39 L CB -0.585 41.277 42.059 -0.328 0.000 0.900 39 L HN 0.255 nan 8.230 nan 0.000 0.435 40 I N 0.424 120.872 120.570 -0.204 0.000 2.264 40 I HA -0.266 3.904 4.170 0.001 0.000 0.248 40 I C 2.600 178.660 176.117 -0.094 0.000 1.111 40 I CA 1.391 62.611 61.300 -0.134 0.000 1.382 40 I CB -0.308 37.614 38.000 -0.131 0.000 1.060 40 I HN 0.161 nan 8.210 nan 0.000 0.418 41 A N 0.456 123.208 122.820 -0.113 0.000 1.917 41 A HA -0.253 4.068 4.320 0.001 0.000 0.219 41 A C 2.509 180.075 177.584 -0.031 0.000 1.182 41 A CA 2.173 54.183 52.037 -0.045 0.000 0.633 41 A CB -1.360 17.648 19.000 0.013 0.000 0.819 41 A HN 0.555 nan 8.150 nan 0.000 0.448 42 A N -0.221 122.574 122.820 -0.041 0.000 1.902 42 A HA -0.187 4.134 4.320 0.001 0.000 0.217 42 A C 1.804 179.401 177.584 0.023 0.000 1.181 42 A CA 1.815 53.862 52.037 0.018 0.000 0.623 42 A CB -0.518 18.536 19.000 0.090 0.000 0.818 42 A HN 0.519 nan 8.150 nan 0.000 0.443 43 D N -0.093 120.309 120.400 0.004 0.000 2.149 43 D HA -0.068 4.573 4.640 0.001 0.000 0.201 43 D C 1.967 178.259 176.300 -0.013 0.000 0.972 43 D CA 0.826 54.827 54.000 0.002 0.000 0.835 43 D CB -0.294 40.501 40.800 -0.009 0.000 0.966 43 D HN 0.423 nan 8.370 nan 0.000 0.476 44 L N 0.472 121.680 121.223 -0.026 0.000 2.079 44 L HA -0.140 4.201 4.340 0.001 0.000 0.210 44 L C 2.395 179.245 176.870 -0.034 0.000 1.081 44 L CA 1.242 56.062 54.840 -0.035 0.000 0.752 44 L CB -0.076 41.962 42.059 -0.035 0.000 0.896 44 L HN -0.083 nan 8.230 nan 0.000 0.433 45 R N -0.817 119.671 120.500 -0.021 0.000 2.276 45 R HA 0.119 4.460 4.340 0.001 0.000 0.196 45 R C 1.203 177.490 176.300 -0.022 0.000 0.961 45 R CA 0.616 56.701 56.100 -0.024 0.000 1.024 45 R CB 0.324 30.614 30.300 -0.017 0.000 0.940 45 R HN 0.443 nan 8.270 nan 0.000 0.480 46 G N 0.728 109.524 108.800 -0.007 0.000 2.141 46 G HA2 -0.189 3.772 3.960 0.001 0.000 0.231 46 G HA3 -0.189 3.772 3.960 0.001 0.000 0.231 46 G C 0.181 175.096 174.900 0.025 0.000 0.984 46 G CA -0.370 44.731 45.100 0.002 0.000 0.660 46 G HN 0.035 nan 8.290 nan 0.000 0.525 47 M N 1.900 121.527 119.600 0.045 0.000 3.422 47 M HA 0.250 4.731 4.480 0.001 0.000 0.248 47 M C 0.670 177.048 176.300 0.130 0.000 1.433 47 M CA -0.617 54.743 55.300 0.100 0.000 1.592 47 M CB -0.076 32.594 32.600 0.117 0.000 1.078 47 M HN 0.024 nan 8.290 nan 0.000 0.578 48 D N 0.459 120.914 120.400 0.090 0.000 2.378 48 D HA -0.058 4.583 4.640 0.001 0.000 0.222 48 D C 1.156 177.495 176.300 0.066 0.000 0.980 48 D CA 1.029 55.072 54.000 0.072 0.000 0.907 48 D CB 0.192 41.023 40.800 0.052 0.000 0.899 48 D HN 0.403 nan 8.370 nan 0.000 0.527 49 T N -0.889 113.700 114.554 0.059 0.000 3.129 49 T HA -0.006 4.345 4.350 0.001 0.000 0.251 49 T C 0.734 175.287 174.700 -0.246 0.000 1.117 49 T CA 0.464 62.513 62.100 -0.086 0.000 1.034 49 T CB 0.081 68.860 68.868 -0.149 0.000 0.968 49 T HN 0.305 nan 8.240 nan 0.000 0.526 50 H N -0.916 118.241 119.070 0.146 0.000 3.078 50 H HA 0.453 5.010 4.556 0.001 0.000 0.263 50 H C 1.224 176.674 175.328 0.204 0.000 1.177 50 H CA -0.273 55.904 56.048 0.214 0.000 1.128 50 H CB 0.828 30.716 29.762 0.210 0.000 1.623 50 H HN 0.318 nan 8.280 nan 0.000 0.592 51 G N -0.125 108.803 108.800 0.213 0.000 3.356 51 G HA2 0.115 4.076 3.960 0.001 0.000 0.178 51 G HA3 0.115 4.076 3.960 0.001 0.000 0.178 51 G C 0.805 175.802 174.900 0.161 0.000 1.175 51 G CA -0.309 44.871 45.100 0.134 0.000 0.840 51 G HN 0.131 nan 8.290 nan 0.000 0.658 52 I N 0.680 121.301 120.570 0.085 0.000 2.248 52 I HA -0.191 3.980 4.170 0.001 0.000 0.248 52 I C 2.577 178.817 176.117 0.205 0.000 1.107 52 I CA 1.724 63.097 61.300 0.121 0.000 1.373 52 I CB -0.222 37.801 38.000 0.040 0.000 1.055 52 I HN 0.468 nan 8.210 nan 0.000 0.418 53 Q N -0.751 119.135 119.800 0.144 0.000 2.541 53 Q HA -0.122 4.218 4.340 0.001 0.000 0.215 53 Q C 1.288 177.369 176.000 0.135 0.000 0.977 53 Q CA 0.475 56.351 55.803 0.122 0.000 0.934 53 Q CB 0.051 28.835 28.738 0.076 0.000 0.988 53 Q HN 0.235 nan 8.270 nan 0.000 0.521 54 R N -1.475 119.145 120.500 0.199 0.000 2.539 54 R HA 0.109 4.449 4.340 0.001 0.000 0.342 54 R C 0.757 177.253 176.300 0.327 0.000 0.941 54 R CA -0.220 55.989 56.100 0.181 0.000 1.146 54 R CB -0.137 30.237 30.300 0.122 0.000 1.541 54 R HN 0.100 nan 8.270 nan 0.000 0.525 55 F N 1.474 121.562 119.950 0.230 0.000 2.069 55 F HA -0.130 4.398 4.527 0.001 0.000 0.298 55 F C 1.913 177.874 175.800 0.267 0.000 1.113 55 F CA 1.937 60.112 58.000 0.292 0.000 1.214 55 F CB -0.018 39.103 39.000 0.202 0.000 0.978 55 F HN -0.033 nan 8.300 nan 0.000 0.474 56 K N -0.617 119.858 120.400 0.124 0.000 1.985 56 K HA -0.179 4.142 4.320 0.001 0.000 0.210 56 K C 2.131 178.724 176.600 -0.011 0.000 1.047 56 K CA 2.262 58.540 56.287 -0.016 0.000 0.932 56 K CB -0.506 32.047 32.500 0.088 0.000 0.716 56 K HN 0.487 nan 8.250 nan 0.000 0.439 57 T N -2.048 112.518 114.554 0.020 0.000 2.896 57 T HA -0.019 4.332 4.350 0.001 0.000 0.263 57 T C 1.879 176.534 174.700 -0.076 0.000 1.050 57 T CA 0.942 63.036 62.100 -0.010 0.000 1.140 57 T CB -0.043 68.824 68.868 -0.002 0.000 0.877 57 T HN 0.007 nan 8.240 nan 0.000 0.457 58 V N -0.540 119.280 119.914 -0.156 0.000 3.354 58 V HA 0.186 4.307 4.120 0.001 0.000 0.258 58 V C 1.551 177.276 176.094 -0.616 0.000 1.159 58 V CA 0.676 62.718 62.300 -0.430 0.000 1.125 58 V CB -0.610 30.848 31.823 -0.609 0.000 0.774 58 V HN 0.485 nan 8.190 nan 0.000 0.464 59 Y N -1.999 118.328 120.300 0.045 0.000 2.886 59 Y HA 0.294 4.845 4.550 0.001 0.000 0.244 59 Y C 2.102 177.986 175.900 -0.026 0.000 1.017 59 Y CA -0.193 57.955 58.100 0.080 0.000 1.389 59 Y CB -0.294 38.249 38.460 0.138 0.000 1.477 59 Y HN -0.080 nan 8.280 nan 0.000 0.466 60 I N 0.886 121.415 120.570 -0.068 0.000 2.142 60 I HA -0.252 3.918 4.170 0.001 0.000 0.240 60 I C 1.471 177.584 176.117 -0.007 0.000 1.078 60 I CA 1.654 62.878 61.300 -0.126 0.000 1.343 60 I CB -1.137 36.684 38.000 -0.297 0.000 1.046 60 I HN 0.253 nan 8.210 nan 0.000 0.405 61 D N 0.649 121.053 120.400 0.007 0.000 2.221 61 D HA -0.157 4.484 4.640 0.001 0.000 0.204 61 D C 2.405 178.724 176.300 0.032 0.000 0.982 61 D CA 0.946 54.969 54.000 0.037 0.000 0.857 61 D CB -0.115 40.705 40.800 0.032 0.000 0.934 61 D HN 0.375 nan 8.370 nan 0.000 0.475 62 R N -0.197 120.320 120.500 0.028 0.000 2.100 62 R HA 0.143 4.483 4.340 0.001 0.000 0.220 62 R C 2.475 178.792 176.300 0.029 0.000 1.091 62 R CA 0.263 56.384 56.100 0.035 0.000 0.986 62 R CB -0.061 30.266 30.300 0.044 0.000 0.888 62 R HN 0.241 nan 8.270 nan 0.000 0.444 63 I N 1.263 121.855 120.570 0.037 0.000 2.286 63 I HA -0.285 3.885 4.170 0.001 0.000 0.248 63 I C 2.101 178.223 176.117 0.008 0.000 1.115 63 I CA 1.495 62.801 61.300 0.010 0.000 1.392 63 I CB -0.205 37.811 38.000 0.027 0.000 1.065 63 I HN 0.094 nan 8.210 nan 0.000 0.418 64 K N 0.892 121.307 120.400 0.025 0.000 2.147 64 K HA -0.121 4.200 4.320 0.001 0.000 0.205 64 K C 1.500 178.111 176.600 0.018 0.000 1.049 64 K CA 1.109 57.417 56.287 0.034 0.000 0.936 64 K CB 0.002 32.542 32.500 0.066 0.000 0.722 64 K HN 0.231 nan 8.250 nan 0.000 0.446 65 K N -0.210 120.198 120.400 0.013 0.000 2.469 65 K HA 0.074 4.395 4.320 0.001 0.000 0.201 65 K C 0.474 177.066 176.600 -0.013 0.000 1.028 65 K CA 0.355 56.643 56.287 0.000 0.000 1.170 65 K CB 0.693 33.194 32.500 0.002 0.000 0.874 65 K HN 0.319 nan 8.250 nan 0.000 0.507 66 G N 1.660 110.452 108.800 -0.013 0.000 2.180 66 G HA2 -0.328 3.633 3.960 0.001 0.000 0.263 66 G HA3 -0.328 3.633 3.960 0.001 0.000 0.263 66 G C 0.740 175.620 174.900 -0.032 0.000 0.989 66 G CA 0.609 45.694 45.100 -0.025 0.000 0.692 66 G HN 0.340 nan 8.290 nan 0.000 0.526 67 M N -0.871 118.716 119.600 -0.022 0.000 2.492 67 M HA 0.327 4.807 4.480 0.001 0.000 0.262 67 M C 0.885 177.177 176.300 -0.013 0.000 1.090 67 M CA 1.124 56.416 55.300 -0.013 0.000 1.110 67 M CB 0.291 32.903 32.600 0.020 0.000 1.407 67 M HN 0.298 nan 8.290 nan 0.000 0.470 68 I N -0.120 120.418 120.570 -0.053 0.000 2.647 68 I HA 0.237 4.408 4.170 0.001 0.000 0.295 68 I C -0.436 175.572 176.117 -0.180 0.000 1.078 68 I CA -0.942 60.274 61.300 -0.140 0.000 1.048 68 I CB 1.918 39.783 38.000 -0.225 0.000 1.239 68 I HN -0.086 nan 8.210 nan 0.000 0.421 69 N N 7.561 126.144 118.700 -0.195 0.000 2.462 69 N HA 0.295 5.036 4.740 0.001 0.000 0.242 69 N C -1.886 173.480 175.510 -0.240 0.000 1.010 69 N CA -2.353 50.603 53.050 -0.157 0.000 0.939 69 N CB 1.271 39.710 38.487 -0.080 0.000 1.127 69 N HN 0.285 nan 8.380 nan 0.000 0.509 70 P HA 0.015 nan 4.420 nan 0.000 0.236 70 P C 0.530 177.895 177.300 0.109 0.000 1.177 70 P CA 0.803 63.828 63.100 -0.124 0.000 0.773 70 P CB 0.136 31.866 31.700 0.050 0.000 0.878 71 T N -4.217 110.364 114.554 0.045 0.000 3.069 71 T HA 0.488 4.838 4.350 0.001 0.000 0.252 71 T C 0.913 175.653 174.700 0.066 0.000 1.053 71 T CA -0.334 61.809 62.100 0.070 0.000 0.964 71 T CB -0.269 68.624 68.868 0.042 0.000 1.005 71 T HN 0.031 nan 8.240 nan 0.000 0.532 72 A N 1.919 124.768 122.820 0.048 0.000 2.407 72 A HA 0.607 4.928 4.320 0.001 0.000 0.248 72 A C 0.210 177.846 177.584 0.088 0.000 1.082 72 A CA -0.422 51.644 52.037 0.048 0.000 0.785 72 A CB 0.452 19.462 19.000 0.017 0.000 1.020 72 A HN 0.344 nan 8.150 nan 0.000 0.489 73 K N 1.584 122.029 120.400 0.075 0.000 2.395 73 K HA 0.536 4.857 4.320 0.001 0.000 0.247 73 K C -2.944 173.701 176.600 0.075 0.000 0.973 73 K CA -1.911 54.428 56.287 0.087 0.000 0.828 73 K CB 1.917 34.462 32.500 0.074 0.000 1.272 73 K HN 0.510 nan 8.250 nan 0.000 0.439 74 P HA 0.118 nan 4.420 nan 0.000 0.272 74 P C -0.679 176.656 177.300 0.058 0.000 1.230 74 P CA -0.269 62.876 63.100 0.075 0.000 0.788 74 P CB 0.672 32.425 31.700 0.088 0.000 0.949 75 S N 1.197 116.927 115.700 0.050 0.000 2.482 75 S HA 0.432 4.902 4.470 0.001 0.000 0.303 75 S C 0.327 174.951 174.600 0.041 0.000 1.091 75 S CA -0.657 57.567 58.200 0.041 0.000 1.057 75 S CB 0.510 63.729 63.200 0.032 0.000 1.031 75 S HN 0.289 nan 8.310 nan 0.000 0.485 76 I N 4.095 124.688 120.570 0.038 0.000 2.505 76 I HA 0.029 4.200 4.170 0.001 0.000 0.287 76 I C 0.661 176.795 176.117 0.029 0.000 1.104 76 I CA -0.046 61.276 61.300 0.037 0.000 1.387 76 I CB 0.306 38.327 38.000 0.035 0.000 1.404 76 I HN 0.638 nan 8.210 nan 0.000 0.528 77 I N 5.211 125.798 120.570 0.029 0.000 2.556 77 I HA 0.134 4.305 4.170 0.001 0.000 0.251 77 I C 1.051 177.179 176.117 0.018 0.000 1.105 77 I CA 1.025 62.338 61.300 0.021 0.000 1.436 77 I CB -0.504 37.508 38.000 0.019 0.000 1.139 77 I HN 0.551 nan 8.210 nan 0.000 0.438 78 R N 0.939 121.451 120.500 0.020 0.000 2.510 78 R HA 0.321 4.662 4.340 0.001 0.000 0.287 78 R C -1.059 175.251 176.300 0.017 0.000 1.084 78 R CA -0.268 55.841 56.100 0.015 0.000 0.934 78 R CB 2.035 32.341 30.300 0.009 0.000 1.201 78 R HN 0.090 nan 8.270 nan 0.000 0.431 79 E N 2.708 122.916 120.200 0.014 0.000 2.234 79 E HA 0.333 4.684 4.350 0.001 0.000 0.266 79 E C -0.940 175.658 176.600 -0.002 0.000 0.877 79 E CA -0.487 55.922 56.400 0.014 0.000 0.758 79 E CB 1.830 31.544 29.700 0.023 0.000 1.170 79 E HN 0.659 nan 8.360 nan 0.000 0.415 80 T N 0.293 114.837 114.554 -0.017 0.000 2.804 80 T HA 0.300 4.651 4.350 0.001 0.000 0.272 80 T C 1.105 175.751 174.700 -0.091 0.000 0.986 80 T CA -0.200 61.869 62.100 -0.053 0.000 0.999 80 T CB 1.183 70.012 68.868 -0.066 0.000 1.307 80 T HN 0.250 nan 8.240 nan 0.000 0.586 81 S N 0.512 116.089 115.700 -0.205 0.000 2.365 81 S HA -0.087 4.383 4.470 0.001 0.000 0.225 81 S C 1.932 176.307 174.600 -0.375 0.000 1.039 81 S CA 2.191 60.113 58.200 -0.464 0.000 1.033 81 S CB -0.798 61.842 63.200 -0.933 0.000 0.887 81 S HN 0.995 nan 8.310 nan 0.000 0.447 82 T N -1.582 112.826 114.554 -0.244 0.000 3.040 82 T HA 0.253 4.604 4.350 0.001 0.000 0.266 82 T C 0.464 175.162 174.700 -0.004 0.000 1.005 82 T CA 0.307 62.352 62.100 -0.091 0.000 0.906 82 T CB 0.323 69.139 68.868 -0.086 0.000 1.082 82 T HN 0.439 nan 8.240 nan 0.000 0.531 83 T N -1.207 113.339 114.554 -0.013 0.000 2.907 83 T HA 0.721 5.071 4.350 0.001 0.000 0.290 83 T C -1.066 173.655 174.700 0.035 0.000 1.066 83 T CA -0.882 61.232 62.100 0.023 0.000 1.012 83 T CB 1.809 70.683 68.868 0.011 0.000 1.184 83 T HN 0.336 nan 8.240 nan 0.000 0.522 84 C N 1.210 120.543 119.300 0.055 0.000 3.283 84 C HA 0.656 5.117 4.460 0.001 0.000 0.359 84 C C -1.513 173.517 174.990 0.066 0.000 1.160 84 C CA -0.359 58.693 59.018 0.056 0.000 1.232 84 C CB 0.823 28.603 27.740 0.066 0.000 1.571 84 C HN 0.988 nan 8.230 nan 0.000 0.522 85 V N 5.719 125.664 119.914 0.052 0.000 2.459 85 V HA 0.576 4.697 4.120 0.001 0.000 0.295 85 V C -0.258 175.870 176.094 0.057 0.000 1.029 85 V CA -0.325 62.007 62.300 0.053 0.000 0.874 85 V CB 1.531 33.374 31.823 0.032 0.000 0.985 85 V HN 0.717 nan 8.190 nan 0.000 0.438 86 L N 3.444 124.709 121.223 0.071 0.000 2.346 86 L HA 0.593 4.934 4.340 0.001 0.000 0.276 86 L C -0.633 176.269 176.870 0.055 0.000 1.006 86 L CA -0.634 54.248 54.840 0.070 0.000 0.817 86 L CB 2.074 44.191 42.059 0.097 0.000 1.272 86 L HN 0.528 nan 8.230 nan 0.000 0.421 87 D N 1.388 121.814 120.400 0.044 0.000 2.274 87 D HA 0.239 4.880 4.640 0.001 0.000 0.239 87 D C 0.980 177.306 176.300 0.044 0.000 1.104 87 D CA -0.216 53.803 54.000 0.032 0.000 0.840 87 D CB 2.117 42.931 40.800 0.023 0.000 1.100 87 D HN 0.626 nan 8.370 nan 0.000 0.477 88 G N 3.122 111.947 108.800 0.042 0.000 2.598 88 G HA2 -0.192 3.769 3.960 0.001 0.000 0.215 88 G HA3 -0.192 3.769 3.960 0.001 0.000 0.215 88 G C 0.724 175.657 174.900 0.054 0.000 1.131 88 G CA -0.197 44.942 45.100 0.065 0.000 0.785 88 G HN 0.724 nan 8.290 nan 0.000 0.539 89 N N 0.427 119.146 118.700 0.031 0.000 2.714 89 N HA -0.211 4.530 4.740 0.001 0.000 0.250 89 N C 0.694 176.210 175.510 0.010 0.000 1.117 89 N CA 1.235 54.297 53.050 0.020 0.000 0.719 89 N CB -1.783 36.720 38.487 0.026 0.000 1.081 89 N HN 0.748 nan 8.380 nan 0.000 0.557 90 N N -2.082 116.624 118.700 0.011 0.000 2.741 90 N HA -0.186 4.555 4.740 0.001 0.000 0.251 90 N C 0.574 176.071 175.510 -0.021 0.000 1.112 90 N CA 0.793 53.843 53.050 0.000 0.000 0.750 90 N CB -1.076 37.402 38.487 -0.016 0.000 1.119 90 N HN 0.542 nan 8.380 nan 0.000 0.561 91 G N -0.028 108.778 108.800 0.010 0.000 2.553 91 G HA2 0.432 4.393 3.960 0.001 0.000 0.278 91 G HA3 0.432 4.393 3.960 0.001 0.000 0.278 91 G C -0.142 174.788 174.900 0.050 0.000 1.349 91 G CA -0.505 44.587 45.100 -0.013 0.000 1.037 91 G HN 0.186 nan 8.290 nan 0.000 0.508 92 F N 0.146 120.226 119.950 0.215 0.000 2.538 92 F HA 0.286 4.813 4.527 0.001 0.000 0.371 92 F C 1.842 177.790 175.800 0.246 0.000 1.087 92 F CA 0.687 58.870 58.000 0.306 0.000 1.250 92 F CB 0.994 40.238 39.000 0.406 0.000 1.110 92 F HN 0.448 nan 8.300 nan 0.000 0.570 93 G N 1.638 110.655 108.800 0.361 0.000 2.450 93 G HA2 -0.295 3.666 3.960 0.001 0.000 0.220 93 G HA3 -0.295 3.666 3.960 0.001 0.000 0.220 93 G C 1.286 176.288 174.900 0.171 0.000 1.130 93 G CA 0.989 46.249 45.100 0.268 0.000 0.760 93 G HN 0.809 nan 8.290 nan 0.000 0.557 94 H N -0.287 119.012 119.070 0.382 0.000 2.389 94 H HA 0.073 4.630 4.556 0.001 0.000 0.299 94 H C 2.576 178.040 175.328 0.225 0.000 1.081 94 H CA 0.844 57.055 56.048 0.271 0.000 1.345 94 H CB -0.414 29.361 29.762 0.022 0.000 1.393 94 H HN 0.237 nan 8.280 nan 0.000 0.520 95 V N 1.337 121.478 119.914 0.378 0.000 2.270 95 V HA -0.245 3.876 4.120 0.001 0.000 0.245 95 V C 1.977 178.196 176.094 0.208 0.000 1.043 95 V CA 1.883 64.349 62.300 0.278 0.000 1.014 95 V CB -0.317 31.714 31.823 0.347 0.000 0.645 95 V HN 0.531 nan 8.190 nan 0.000 0.447 96 N N 0.908 119.745 118.700 0.229 0.000 2.084 96 N HA -0.131 4.610 4.740 0.001 0.000 0.190 96 N C 1.918 177.467 175.510 0.065 0.000 1.030 96 N CA 1.756 54.918 53.050 0.187 0.000 0.849 96 N CB -0.740 37.912 38.487 0.276 0.000 1.012 96 N HN 0.525 nan 8.380 nan 0.000 0.423 97 G N 0.580 109.378 108.800 -0.003 0.000 2.446 97 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 97 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 97 G C 1.633 176.272 174.900 -0.436 0.000 1.168 97 G CA 1.527 46.280 45.100 -0.578 0.000 0.771 97 G HN 0.271 nan 8.290 nan 0.000 0.551 98 T N 1.289 115.911 114.554 0.112 0.000 2.708 98 T HA -0.047 4.303 4.350 0.001 0.000 0.266 98 T C 2.421 177.109 174.700 -0.020 0.000 1.037 98 T CA 1.114 63.297 62.100 0.140 0.000 1.146 98 T CB -0.175 68.815 68.868 0.204 0.000 0.865 98 T HN 0.243 nan 8.240 nan 0.000 0.435 99 I N 1.171 121.735 120.570 -0.011 0.000 2.179 99 I HA -0.104 4.067 4.170 0.001 0.000 0.242 99 I C 2.924 178.999 176.117 -0.071 0.000 1.088 99 I CA 1.333 62.624 61.300 -0.014 0.000 1.357 99 I CB -0.832 37.188 38.000 0.033 0.000 1.051 99 I HN 0.314 nan 8.210 nan 0.000 0.409 100 G N 0.692 109.399 108.800 -0.155 0.000 2.476 100 G HA2 -0.343 3.618 3.960 0.001 0.000 0.218 100 G HA3 -0.343 3.618 3.960 0.001 0.000 0.218 100 G C 1.637 176.405 174.900 -0.221 0.000 1.164 100 G CA 1.229 46.228 45.100 -0.169 0.000 0.768 100 G HN 0.236 nan 8.290 nan 0.000 0.560 101 M N 0.519 119.833 119.600 -0.477 0.000 2.123 101 M HA 0.204 4.684 4.480 0.001 0.000 0.263 101 M C 2.364 178.618 176.300 -0.077 0.000 1.069 101 M CA 1.541 56.698 55.300 -0.237 0.000 1.133 101 M CB -0.391 32.051 32.600 -0.262 0.000 1.356 101 M HN 0.127 nan 8.290 nan 0.000 0.415 102 K N -0.568 119.784 120.400 -0.079 0.000 2.113 102 K HA -0.225 4.096 4.320 0.001 0.000 0.208 102 K C 2.107 178.703 176.600 -0.005 0.000 1.047 102 K CA 2.093 58.361 56.287 -0.033 0.000 0.928 102 K CB -0.354 32.131 32.500 -0.025 0.000 0.716 102 K HN 0.461 nan 8.250 nan 0.000 0.446 103 M N -0.019 119.580 119.600 -0.002 0.000 2.132 103 M HA -0.130 4.350 4.480 0.001 0.000 0.263 103 M C 2.069 178.402 176.300 0.054 0.000 1.065 103 M CA 1.596 56.914 55.300 0.029 0.000 1.122 103 M CB -0.018 32.603 32.600 0.034 0.000 1.365 103 M HN 0.177 nan 8.290 nan 0.000 0.411 104 A N 0.417 123.275 122.820 0.063 0.000 1.933 104 A HA -0.141 4.179 4.320 0.001 0.000 0.218 104 A C 1.973 179.607 177.584 0.083 0.000 1.175 104 A CA 1.607 53.703 52.037 0.098 0.000 0.628 104 A CB -1.018 18.069 19.000 0.144 0.000 0.814 104 A HN 0.602 nan 8.150 nan 0.000 0.444 105 I N -0.811 119.792 120.570 0.055 0.000 2.179 105 I HA -0.250 3.921 4.170 0.001 0.000 0.242 105 I C 2.575 178.714 176.117 0.038 0.000 1.088 105 I CA 1.707 63.031 61.300 0.040 0.000 1.357 105 I CB -0.320 37.688 38.000 0.013 0.000 1.051 105 I HN 0.488 nan 8.210 nan 0.000 0.409 106 E N 1.432 121.653 120.200 0.035 0.000 2.058 106 E HA -0.277 4.074 4.350 0.001 0.000 0.194 106 E C 2.131 178.764 176.600 0.056 0.000 0.997 106 E CA 1.522 57.941 56.400 0.032 0.000 0.801 106 E CB 0.078 29.798 29.700 0.033 0.000 0.746 106 E HN 0.422 nan 8.360 nan 0.000 0.450 107 K N -0.155 120.304 120.400 0.100 0.000 2.147 107 K HA -0.106 4.215 4.320 0.001 0.000 0.205 107 K C 2.092 178.802 176.600 0.184 0.000 1.049 107 K CA 0.926 57.324 56.287 0.183 0.000 0.936 107 K CB -0.070 32.533 32.500 0.172 0.000 0.722 107 K HN 0.105 nan 8.250 nan 0.000 0.446 108 A N 1.874 124.762 122.820 0.113 0.000 1.897 108 A HA -0.125 4.196 4.320 0.001 0.000 0.215 108 A C 1.881 179.493 177.584 0.046 0.000 1.181 108 A CA 1.175 53.267 52.037 0.093 0.000 0.620 108 A CB -0.109 18.937 19.000 0.078 0.000 0.821 108 A HN 0.041 nan 8.150 nan 0.000 0.443 109 K N 0.029 120.439 120.400 0.016 0.000 2.147 109 K HA -0.121 4.200 4.320 0.001 0.000 0.205 109 K C 1.899 178.452 176.600 -0.079 0.000 1.049 109 K CA 1.598 57.869 56.287 -0.027 0.000 0.936 109 K CB -0.221 32.263 32.500 -0.028 0.000 0.722 109 K HN 0.574 nan 8.250 nan 0.000 0.446 110 K N -0.782 119.549 120.400 -0.115 0.000 2.186 110 K HA -0.039 4.281 4.320 0.001 0.000 0.202 110 K C 1.116 177.425 176.600 -0.484 0.000 1.052 110 K CA 0.903 56.990 56.287 -0.334 0.000 0.965 110 K CB 0.289 32.516 32.500 -0.455 0.000 0.746 110 K HN 0.093 nan 8.250 nan 0.000 0.457 111 Y N -2.238 118.051 120.300 -0.017 0.000 2.423 111 Y HA 0.240 4.791 4.550 0.001 0.000 0.257 111 Y C 1.270 177.147 175.900 -0.038 0.000 1.087 111 Y CA 0.116 58.202 58.100 -0.023 0.000 1.258 111 Y CB 1.932 40.387 38.460 -0.009 0.000 1.237 111 Y HN 0.248 nan 8.280 nan 0.000 0.517 112 G N 0.183 109.037 108.800 0.090 0.000 2.436 112 G HA2 -0.192 3.769 3.960 0.001 0.000 0.204 112 G HA3 -0.192 3.769 3.960 0.001 0.000 0.204 112 G C -0.008 174.937 174.900 0.075 0.000 1.026 112 G CA -0.058 45.056 45.100 0.023 0.000 0.658 112 G HN 0.116 nan 8.290 nan 0.000 0.499 113 M N 0.022 119.690 119.600 0.113 0.000 2.575 113 M HA 0.635 5.115 4.480 0.001 0.000 0.284 113 M C -0.323 176.049 176.300 0.119 0.000 1.253 113 M CA -0.131 55.239 55.300 0.117 0.000 0.861 113 M CB 2.673 35.341 32.600 0.113 0.000 1.733 113 M HN 0.683 nan 8.290 nan 0.000 0.462 114 G N 1.680 110.550 108.800 0.117 0.000 2.746 114 G HA2 0.776 4.736 3.960 0.001 0.000 0.297 114 G HA3 0.776 4.736 3.960 0.001 0.000 0.297 114 G C -2.136 172.842 174.900 0.130 0.000 1.426 114 G CA -0.537 44.632 45.100 0.115 0.000 0.989 114 G HN 0.706 nan 8.290 nan 0.000 0.520 115 M N 2.618 122.292 119.600 0.124 0.000 2.271 115 M HA 0.648 5.128 4.480 0.001 0.000 0.285 115 M C -1.775 174.619 176.300 0.157 0.000 1.059 115 M CA -0.618 54.776 55.300 0.156 0.000 0.940 115 M CB 2.228 34.907 32.600 0.131 0.000 1.636 115 M HN 0.310 nan 8.290 nan 0.000 0.460 116 V N 5.495 125.544 119.914 0.224 0.000 2.540 116 V HA 0.703 4.824 4.120 0.001 0.000 0.302 116 V C -0.578 175.689 176.094 0.289 0.000 1.035 116 V CA -0.709 61.727 62.300 0.227 0.000 0.873 116 V CB 1.916 33.871 31.823 0.221 0.000 0.992 116 V HN 0.721 nan 8.190 nan 0.000 0.428 117 V N 3.359 123.393 119.914 0.199 0.000 2.769 117 V HA 0.914 5.035 4.120 0.001 0.000 0.312 117 V C -0.636 175.552 176.094 0.156 0.000 1.058 117 V CA -0.719 61.683 62.300 0.170 0.000 0.952 117 V CB 2.009 33.885 31.823 0.089 0.000 1.019 117 V HN 0.499 nan 8.190 nan 0.000 0.445 118 V N 3.749 123.737 119.914 0.124 0.000 2.709 118 V HA 0.706 4.827 4.120 0.001 0.000 0.308 118 V C -0.034 176.034 176.094 -0.043 0.000 1.062 118 V CA -0.688 61.663 62.300 0.084 0.000 0.901 118 V CB 1.792 33.731 31.823 0.193 0.000 1.003 118 V HN 1.242 nan 8.190 nan 0.000 0.425 119 R N 2.541 123.021 120.500 -0.033 0.000 2.902 119 R HA 0.689 5.030 4.340 0.001 0.000 0.258 119 R C 0.219 176.484 176.300 -0.059 0.000 1.071 119 R CA -0.566 55.495 56.100 -0.065 0.000 1.024 119 R CB 0.637 30.921 30.300 -0.028 0.000 1.184 119 R HN 0.596 nan 8.270 nan 0.000 0.492 120 N N -0.154 118.508 118.700 -0.062 0.000 2.714 120 N HA -0.218 4.523 4.740 0.001 0.000 0.253 120 N C -1.697 173.800 175.510 -0.022 0.000 1.024 120 N CA 1.181 54.211 53.050 -0.034 0.000 0.726 120 N CB -0.758 37.720 38.487 -0.014 0.000 0.908 120 N HN 0.695 nan 8.380 nan 0.000 0.542 121 S N -1.246 114.416 115.700 -0.064 0.000 2.798 121 S HA 0.889 5.360 4.470 0.001 0.000 0.312 121 S C 0.078 174.714 174.600 0.060 0.000 1.122 121 S CA 0.264 58.466 58.200 0.002 0.000 0.949 121 S CB 1.187 64.352 63.200 -0.057 0.000 1.235 121 S HN 0.606 nan 8.310 nan 0.000 0.552 122 T N -1.085 113.583 114.554 0.190 0.000 2.773 122 T HA 0.462 4.813 4.350 0.001 0.000 0.278 122 T C -0.355 174.525 174.700 0.299 0.000 1.011 122 T CA -0.646 61.593 62.100 0.231 0.000 1.014 122 T CB 0.293 69.303 68.868 0.238 0.000 1.293 122 T HN 0.688 nan 8.240 nan 0.000 0.554 123 H N 0.997 120.187 119.070 0.200 0.000 3.140 123 H HA 0.001 4.558 4.556 0.001 0.000 0.316 123 H C 0.141 175.599 175.328 0.217 0.000 0.986 123 H CA 0.853 57.019 56.048 0.197 0.000 1.397 123 H CB 0.114 29.980 29.762 0.173 0.000 1.377 123 H HN 0.710 nan 8.280 nan 0.000 0.585 124 F N 3.020 122.762 119.950 -0.347 0.000 2.698 124 F HA 0.323 4.851 4.527 0.001 0.000 0.304 124 F C 0.890 176.631 175.800 -0.098 0.000 1.108 124 F CA -0.110 57.638 58.000 -0.421 0.000 1.263 124 F CB 0.384 39.063 39.000 -0.536 0.000 1.013 124 F HN 0.809 nan 8.300 nan 0.000 0.532 125 G N 3.541 112.579 108.800 0.396 0.000 2.550 125 G HA2 -0.355 3.606 3.960 0.001 0.000 0.277 125 G HA3 -0.355 3.606 3.960 0.001 0.000 0.277 125 G C -0.110 174.855 174.900 0.108 0.000 1.190 125 G CA 0.113 45.484 45.100 0.451 0.000 0.971 125 G HN 0.806 nan 8.290 nan 0.000 0.559 126 I N -0.616 119.923 120.570 -0.051 0.000 2.471 126 I HA 0.618 4.789 4.170 0.001 0.000 0.286 126 I C 1.539 177.544 176.117 -0.187 0.000 1.079 126 I CA 0.223 61.421 61.300 -0.170 0.000 1.398 126 I CB 1.039 38.956 38.000 -0.137 0.000 1.403 126 I HN 1.040 nan 8.210 nan 0.000 0.530 127 A N 5.248 128.015 122.820 -0.088 0.000 1.933 127 A HA -0.049 4.272 4.320 0.001 0.000 0.218 127 A C 2.205 179.771 177.584 -0.030 0.000 1.175 127 A CA 1.740 53.754 52.037 -0.037 0.000 0.628 127 A CB -1.376 17.688 19.000 0.106 0.000 0.814 127 A HN 1.027 nan 8.150 nan 0.000 0.444 128 G N -1.738 107.011 108.800 -0.086 0.000 2.485 128 G HA2 -0.316 3.645 3.960 0.001 0.000 0.221 128 G HA3 -0.316 3.645 3.960 0.001 0.000 0.221 128 G C 1.443 176.279 174.900 -0.105 0.000 1.115 128 G CA 1.303 46.353 45.100 -0.083 0.000 0.751 128 G HN 0.641 nan 8.290 nan 0.000 0.567 129 Y N 0.698 120.792 120.300 -0.344 0.000 2.145 129 Y HA -0.159 4.391 4.550 0.001 0.000 0.286 129 Y C 2.514 178.104 175.900 -0.517 0.000 1.145 129 Y CA 1.559 59.354 58.100 -0.509 0.000 1.148 129 Y CB -0.249 37.734 38.460 -0.794 0.000 0.981 129 Y HN 0.298 nan 8.280 nan 0.000 0.507 130 Y N -1.060 119.148 120.300 -0.154 0.000 2.293 130 Y HA -0.140 4.411 4.550 0.001 0.000 0.291 130 Y C 2.761 178.585 175.900 -0.126 0.000 1.137 130 Y CA 1.319 59.314 58.100 -0.175 0.000 1.202 130 Y CB -0.878 37.568 38.460 -0.025 0.000 0.990 130 Y HN 0.015 nan 8.280 nan 0.000 0.537 131 S N 0.191 115.919 115.700 0.047 0.000 2.383 131 S HA -0.121 4.350 4.470 0.001 0.000 0.227 131 S C 2.032 176.618 174.600 -0.023 0.000 1.026 131 S CA 0.981 59.210 58.200 0.048 0.000 0.981 131 S CB -0.509 62.739 63.200 0.079 0.000 0.818 131 S HN 0.353 nan 8.310 nan 0.000 0.472 132 L N 1.089 122.240 121.223 -0.121 0.000 2.083 132 L HA -0.104 4.236 4.340 0.001 0.000 0.209 132 L C 2.165 178.926 176.870 -0.182 0.000 1.083 132 L CA 0.948 55.703 54.840 -0.143 0.000 0.752 132 L CB -0.600 41.341 42.059 -0.197 0.000 0.899 132 L HN 0.300 nan 8.230 nan 0.000 0.433 133 L N -0.418 120.631 121.223 -0.290 0.000 2.042 133 L HA -0.249 4.092 4.340 0.001 0.000 0.210 133 L C 2.864 179.670 176.870 -0.108 0.000 1.076 133 L CA 1.331 56.028 54.840 -0.239 0.000 0.749 133 L CB -0.759 41.133 42.059 -0.279 0.000 0.893 133 L HN 0.275 nan 8.230 nan 0.000 0.432 134 A N -0.149 122.638 122.820 -0.056 0.000 1.898 134 A HA -0.108 4.213 4.320 0.001 0.000 0.216 134 A C 2.526 180.110 177.584 0.001 0.000 1.181 134 A CA 1.546 53.580 52.037 -0.005 0.000 0.620 134 A CB -0.678 18.347 19.000 0.041 0.000 0.819 134 A HN 0.390 nan 8.150 nan 0.000 0.442 135 A N -0.708 122.118 122.820 0.010 0.000 1.972 135 A HA -0.202 4.118 4.320 0.001 0.000 0.219 135 A C 2.074 179.664 177.584 0.009 0.000 1.169 135 A CA 1.665 53.720 52.037 0.031 0.000 0.635 135 A CB -0.529 18.509 19.000 0.063 0.000 0.810 135 A HN 0.650 nan 8.150 nan 0.000 0.446 136 Q N -0.618 119.171 119.800 -0.019 0.000 2.167 136 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 136 Q C 0.918 176.905 176.000 -0.022 0.000 0.970 136 Q CA 1.174 56.962 55.803 -0.025 0.000 0.855 136 Q CB 0.015 28.722 28.738 -0.051 0.000 0.911 136 Q HN 0.517 nan 8.270 nan 0.000 0.438 137 E N -0.724 119.462 120.200 -0.024 0.000 2.437 137 E HA 0.090 4.441 4.350 0.001 0.000 0.189 137 E C 0.648 177.236 176.600 -0.019 0.000 1.054 137 E CA 0.450 56.837 56.400 -0.021 0.000 0.874 137 E CB 0.531 30.218 29.700 -0.022 0.000 1.011 137 E HN 0.445 nan 8.360 nan 0.000 0.474 138 G N 0.832 109.622 108.800 -0.017 0.000 2.160 138 G HA2 -0.305 3.656 3.960 0.001 0.000 0.251 138 G HA3 -0.305 3.656 3.960 0.001 0.000 0.251 138 G C 0.327 175.190 174.900 -0.062 0.000 1.008 138 G CA 0.406 45.487 45.100 -0.033 0.000 0.724 138 G HN 0.340 nan 8.290 nan 0.000 0.514 139 C N -0.128 119.152 119.300 -0.033 0.000 2.454 139 C HA 0.701 5.162 4.460 0.001 0.000 0.336 139 C C 1.066 176.052 174.990 -0.005 0.000 1.189 139 C CA -1.047 57.955 59.018 -0.026 0.000 1.877 139 C CB 1.063 28.809 27.740 0.011 0.000 2.348 139 C HN 0.456 nan 8.230 nan 0.000 0.508 140 I N 2.357 122.921 120.570 -0.009 0.000 2.533 140 I HA 0.398 4.569 4.170 0.001 0.000 0.284 140 I C 0.950 177.119 176.117 0.088 0.000 1.109 140 I CA 0.940 62.269 61.300 0.049 0.000 1.412 140 I CB 0.457 38.477 38.000 0.033 0.000 1.396 140 I HN 0.842 nan 8.210 nan 0.000 0.543 141 G N 7.520 116.391 108.800 0.117 0.000 2.487 141 G HA2 0.727 4.687 3.960 0.001 0.000 0.314 141 G HA3 0.727 4.687 3.960 0.001 0.000 0.314 141 G C -0.811 174.190 174.900 0.169 0.000 1.267 141 G CA -0.392 44.789 45.100 0.135 0.000 0.937 141 G HN 0.476 nan 8.290 nan 0.000 0.481 142 I N 1.827 122.510 120.570 0.189 0.000 2.465 142 I HA 0.556 4.726 4.170 0.001 0.000 0.291 142 I C 0.160 176.345 176.117 0.115 0.000 1.014 142 I CA -0.726 60.702 61.300 0.213 0.000 1.093 142 I CB 2.043 40.220 38.000 0.296 0.000 1.267 142 I HN 0.734 nan 8.210 nan 0.000 0.431 143 C N 3.183 122.429 119.300 -0.090 0.000 3.321 143 C HA 1.040 5.501 4.460 0.001 0.000 0.329 143 C C -0.258 174.221 174.990 -0.852 0.000 1.394 143 C CA -0.268 58.358 59.018 -0.653 0.000 1.291 143 C CB 1.243 28.870 27.740 -0.189 0.000 1.606 143 C HN 1.102 nan 8.230 nan 0.000 0.463 144 G N -0.136 107.873 108.800 -1.319 0.000 2.441 144 G HA2 0.724 4.685 3.960 0.001 0.000 0.294 144 G HA3 0.724 4.685 3.960 0.001 0.000 0.294 144 G C -1.335 173.268 174.900 -0.494 0.000 1.393 144 G CA 0.368 45.101 45.100 -0.611 0.000 0.796 144 G HN 1.644 nan 8.290 nan 0.000 0.494 145 T N -0.463 113.926 114.554 -0.275 0.000 2.889 145 T HA 0.561 4.911 4.350 0.001 0.000 0.315 145 T C -0.753 173.853 174.700 -0.157 0.000 1.291 145 T CA -0.563 61.334 62.100 -0.338 0.000 1.028 145 T CB 1.398 69.687 68.868 -0.965 0.000 1.235 145 T HN 1.055 nan 8.240 nan 0.000 0.491 146 N N 2.184 120.820 118.700 -0.106 0.000 2.413 146 N HA 0.818 5.558 4.740 0.001 0.000 0.266 146 N C -0.584 174.884 175.510 -0.070 0.000 1.238 146 N CA -0.599 52.418 53.050 -0.054 0.000 0.972 146 N CB 1.065 39.551 38.487 -0.003 0.000 1.210 146 N HN 0.899 nan 8.380 nan 0.000 0.547 147 A N -0.901 121.904 122.820 -0.025 0.000 2.602 147 A HA 0.591 4.912 4.320 0.001 0.000 0.290 147 A C -0.721 176.870 177.584 0.011 0.000 1.114 147 A CA -1.035 50.990 52.037 -0.021 0.000 0.683 147 A CB 0.864 19.850 19.000 -0.024 0.000 1.281 147 A HN 0.930 nan 8.150 nan 0.000 0.416 148 R N 0.750 121.252 120.500 0.003 0.000 2.698 148 R HA 0.328 4.668 4.340 0.001 0.000 0.266 148 R C -0.495 175.846 176.300 0.069 0.000 1.026 148 R CA 0.428 56.566 56.100 0.063 0.000 1.102 148 R CB -0.022 30.322 30.300 0.073 0.000 0.978 148 R HN 0.460 nan 8.270 nan 0.000 0.436 149 S N 1.698 117.455 115.700 0.095 0.000 2.673 149 S HA -0.029 4.441 4.470 0.001 0.000 0.308 149 S C 0.744 175.393 174.600 0.081 0.000 1.246 149 S CA 0.284 58.532 58.200 0.080 0.000 1.077 149 S CB 0.663 63.915 63.200 0.086 0.000 0.814 149 S HN 0.832 nan 8.310 nan 0.000 0.503 150 S N 0.895 116.562 115.700 -0.055 0.000 2.560 150 S HA 0.176 4.646 4.470 0.001 0.000 0.281 150 S C -0.071 174.431 174.600 -0.164 0.000 1.075 150 S CA -0.344 57.695 58.200 -0.269 0.000 1.295 150 S CB 0.187 63.011 63.200 -0.626 0.000 1.156 150 S HN 0.386 nan 8.310 nan 0.000 0.627 151 V N 2.661 122.528 119.914 -0.077 0.000 2.459 151 V HA 0.855 4.976 4.120 0.001 0.000 0.295 151 V C 0.325 176.377 176.094 -0.069 0.000 1.029 151 V CA -0.520 61.751 62.300 -0.049 0.000 0.874 151 V CB 1.193 33.003 31.823 -0.021 0.000 0.985 151 V HN 0.583 nan 8.190 nan 0.000 0.438 152 A N 3.705 126.435 122.820 -0.149 0.000 2.331 152 A HA 0.807 5.128 4.320 0.001 0.000 0.283 152 A C 0.671 178.070 177.584 -0.309 0.000 1.142 152 A CA 0.112 51.941 52.037 -0.347 0.000 0.812 152 A CB 0.556 19.037 19.000 -0.864 0.000 1.074 152 A HN 1.396 nan 8.150 nan 0.000 0.497 153 A N 2.080 124.659 122.820 -0.401 0.000 2.455 153 A HA 0.437 4.757 4.320 0.001 0.000 0.244 153 A C 0.834 177.939 177.584 -0.797 0.000 1.099 153 A CA 0.443 51.959 52.037 -0.867 0.000 0.786 153 A CB -0.464 18.079 19.000 -0.763 0.000 1.051 153 A HN 0.908 nan 8.150 nan 0.000 0.508 154 T N 1.434 115.289 114.554 -1.165 0.000 2.834 154 T HA 0.378 4.729 4.350 0.001 0.000 0.298 154 T C -0.146 174.205 174.700 -0.581 0.000 0.966 154 T CA 0.841 62.518 62.100 -0.706 0.000 1.141 154 T CB -0.528 67.966 68.868 -0.623 0.000 0.905 154 T HN 0.792 nan 8.240 nan 0.000 0.535 155 F N -0.268 119.609 119.950 -0.122 0.000 2.746 155 F HA -0.153 4.374 4.527 0.001 0.000 0.315 155 F C 1.116 176.845 175.800 -0.119 0.000 0.666 155 F CA 0.485 58.437 58.000 -0.081 0.000 1.381 155 F CB -2.168 36.803 39.000 -0.049 0.000 1.739 155 F HN 0.729 nan 8.300 nan 0.000 0.322 156 G N -0.170 108.579 108.800 -0.086 0.000 2.437 156 G HA2 0.509 4.470 3.960 0.001 0.000 0.319 156 G HA3 0.509 4.470 3.960 0.001 0.000 0.319 156 G C -0.325 174.382 174.900 -0.322 0.000 1.158 156 G CA 0.069 45.052 45.100 -0.195 0.000 0.899 156 G HN 0.093 nan 8.290 nan 0.000 0.502 157 D N -1.064 119.169 120.400 -0.277 0.000 2.650 157 D HA 0.185 4.825 4.640 0.001 0.000 0.265 157 D C -0.131 176.105 176.300 -0.107 0.000 1.339 157 D CA -0.133 53.762 54.000 -0.175 0.000 0.816 157 D CB 0.104 40.938 40.800 0.057 0.000 1.091 157 D HN 0.445 nan 8.370 nan 0.000 0.483 158 E N 0.690 120.678 120.200 -0.353 0.000 2.388 158 E HA 0.231 4.582 4.350 0.001 0.000 0.289 158 E C -2.810 173.721 176.600 -0.116 0.000 0.944 158 E CA -2.033 54.325 56.400 -0.071 0.000 0.792 158 E CB 2.042 31.720 29.700 -0.035 0.000 1.239 158 E HN -0.109 nan 8.360 nan 0.000 0.412 159 P HA 0.106 nan 4.420 nan 0.000 0.271 159 P C -0.179 177.135 177.300 0.024 0.000 1.226 159 P CA 0.122 63.252 63.100 0.051 0.000 0.765 159 P CB 1.132 32.923 31.700 0.152 0.000 0.835 160 I N 3.406 123.977 120.570 0.002 0.000 4.866 160 I HA 0.223 4.394 4.170 0.001 0.000 0.325 160 I C -0.045 176.106 176.117 0.057 0.000 1.240 160 I CA 0.392 61.709 61.300 0.029 0.000 1.355 160 I CB 0.412 38.423 38.000 0.020 0.000 1.395 160 I HN 0.135 nan 8.210 nan 0.000 0.479 161 L N 0.868 122.118 121.223 0.046 0.000 2.334 161 L HA 0.659 5.000 4.340 0.001 0.000 0.275 161 L C 0.759 177.647 176.870 0.031 0.000 1.036 161 L CA -0.648 54.231 54.840 0.066 0.000 0.807 161 L CB 1.361 43.478 42.059 0.096 0.000 1.231 161 L HN 0.171 nan 8.230 nan 0.000 0.438 162 G N -0.330 108.490 108.800 0.034 0.000 2.684 162 G HA2 0.176 4.137 3.960 0.001 0.000 0.255 162 G HA3 0.176 4.137 3.960 0.001 0.000 0.255 162 G C 0.961 175.856 174.900 -0.008 0.000 1.219 162 G CA 0.253 45.355 45.100 0.002 0.000 0.901 162 G HN 0.743 nan 8.290 nan 0.000 0.548 163 T N -1.783 112.753 114.554 -0.029 0.000 3.072 163 T HA -0.080 4.271 4.350 0.001 0.000 0.266 163 T C 0.911 175.619 174.700 0.013 0.000 1.127 163 T CA 0.478 62.567 62.100 -0.019 0.000 1.107 163 T CB -0.298 68.551 68.868 -0.032 0.000 0.910 163 T HN 0.534 nan 8.240 nan 0.000 0.513 164 N N 2.112 120.818 118.700 0.010 0.000 2.652 164 N HA -0.095 4.646 4.740 0.001 0.000 0.281 164 N C -2.735 172.804 175.510 0.049 0.000 1.084 164 N CA 0.652 53.716 53.050 0.024 0.000 0.775 164 N CB -0.646 37.869 38.487 0.047 0.000 0.923 164 N HN 0.438 nan 8.380 nan 0.000 0.558 165 P HA 0.235 nan 4.420 nan 0.000 0.274 165 P C -0.278 177.067 177.300 0.076 0.000 1.237 165 P CA -0.553 62.571 63.100 0.040 0.000 0.793 165 P CB 1.047 32.750 31.700 0.006 0.000 0.977 166 L N 1.648 122.939 121.223 0.113 0.000 2.385 166 L HA 0.743 5.084 4.340 0.001 0.000 0.273 166 L C -1.103 175.830 176.870 0.106 0.000 0.990 166 L CA -0.788 54.164 54.840 0.187 0.000 0.821 166 L CB 1.479 43.758 42.059 0.367 0.000 1.279 166 L HN 0.504 nan 8.230 nan 0.000 0.412 167 A N 5.809 128.679 122.820 0.084 0.000 2.365 167 A HA 0.890 5.211 4.320 0.001 0.000 0.318 167 A C -1.124 176.570 177.584 0.184 0.000 1.091 167 A CA -0.429 51.640 52.037 0.053 0.000 0.763 167 A CB 0.994 19.988 19.000 -0.009 0.000 1.248 167 A HN 0.641 nan 8.150 nan 0.000 0.442 168 I N 1.834 122.563 120.570 0.265 0.000 2.468 168 I HA 0.490 4.661 4.170 0.001 0.000 0.285 168 I C 0.442 176.768 176.117 0.349 0.000 1.039 168 I CA -0.321 61.182 61.300 0.337 0.000 1.074 168 I CB 2.348 40.626 38.000 0.463 0.000 1.228 168 I HN 0.727 nan 8.210 nan 0.000 0.436 169 G N 7.159 116.115 108.800 0.260 0.000 2.368 169 G HA2 0.812 4.773 3.960 0.001 0.000 0.320 169 G HA3 0.812 4.773 3.960 0.001 0.000 0.320 169 G C -0.868 174.183 174.900 0.253 0.000 1.158 169 G CA -0.363 44.883 45.100 0.243 0.000 0.912 169 G HN 0.475 nan 8.290 nan 0.000 0.456 170 I N 3.247 124.010 120.570 0.322 0.000 2.499 170 I HA 0.281 4.451 4.170 0.001 0.000 0.288 170 I C -2.343 173.920 176.117 0.244 0.000 1.048 170 I CA -2.342 59.109 61.300 0.252 0.000 1.062 170 I CB 3.370 41.453 38.000 0.138 0.000 1.238 170 I HN 0.254 nan 8.210 nan 0.000 0.426 171 P HA 0.026 nan 4.420 nan 0.000 0.265 171 P C -0.706 176.705 177.300 0.185 0.000 1.187 171 P CA 0.198 63.424 63.100 0.210 0.000 0.766 171 P CB 0.715 32.545 31.700 0.216 0.000 0.820 172 S N 0.897 116.628 115.700 0.051 0.000 2.627 172 S HA 0.362 4.833 4.470 0.001 0.000 0.283 172 S C 0.029 174.573 174.600 -0.094 0.000 1.127 172 S CA -0.625 57.536 58.200 -0.065 0.000 0.863 172 S CB 0.878 63.985 63.200 -0.154 0.000 1.121 172 S HN 0.497 nan 8.310 nan 0.000 0.479 173 D N 1.052 121.372 120.400 -0.133 0.000 2.340 173 D HA 0.153 4.793 4.640 0.001 0.000 0.217 173 D C 0.295 176.494 176.300 -0.168 0.000 1.081 173 D CA 0.075 54.006 54.000 -0.115 0.000 0.842 173 D CB 0.083 40.830 40.800 -0.088 0.000 0.934 173 D HN 0.580 nan 8.370 nan 0.000 0.511 174 E N -0.216 119.816 120.200 -0.280 0.000 2.602 174 E HA 0.530 4.881 4.350 0.001 0.000 0.255 174 E C 0.821 177.184 176.600 -0.395 0.000 1.268 174 E CA -0.457 55.702 56.400 -0.401 0.000 1.007 174 E CB 0.661 29.935 29.700 -0.709 0.000 1.208 174 E HN 0.057 nan 8.360 nan 0.000 0.584 175 A N 0.318 122.879 122.820 -0.431 0.000 2.167 175 A HA 0.050 4.371 4.320 0.001 0.000 0.214 175 A C 0.233 177.667 177.584 -0.249 0.000 1.151 175 A CA 0.788 52.661 52.037 -0.273 0.000 0.735 175 A CB -0.582 18.282 19.000 -0.226 0.000 0.802 175 A HN 0.423 nan 8.150 nan 0.000 0.467 176 F N -2.683 117.041 119.950 -0.375 0.000 2.588 176 F HA 0.755 5.283 4.527 0.001 0.000 0.310 176 F C -3.096 172.651 175.800 -0.088 0.000 1.082 176 F CA -3.364 54.503 58.000 -0.222 0.000 0.929 176 F CB 1.007 39.838 39.000 -0.282 0.000 1.254 176 F HN -0.238 nan 8.300 nan 0.000 0.455 177 P HA 0.083 nan 4.420 nan 0.000 0.276 177 P C -1.188 176.236 177.300 0.208 0.000 1.252 177 P CA -0.153 62.995 63.100 0.079 0.000 0.802 177 P CB 0.849 32.617 31.700 0.115 0.000 1.035 178 Y N 0.795 121.138 120.300 0.071 0.000 2.526 178 Y HA 0.200 4.751 4.550 0.001 0.000 0.330 178 Y C -0.315 175.678 175.900 0.155 0.000 1.156 178 Y CA 0.234 58.415 58.100 0.134 0.000 1.419 178 Y CB 0.157 38.670 38.460 0.087 0.000 1.250 178 Y HN 0.440 nan 8.280 nan 0.000 0.540 179 C N 9.599 128.765 119.300 -0.224 0.000 2.919 179 C HA 0.302 4.763 4.460 0.001 0.000 0.337 179 C C -1.180 173.664 174.990 -0.244 0.000 1.039 179 C CA -1.225 57.718 59.018 -0.125 0.000 1.373 179 C CB -1.593 26.143 27.740 -0.006 0.000 1.843 179 C HN 0.828 nan 8.230 nan 0.000 0.493 180 F N 4.906 124.625 119.950 -0.385 0.000 2.412 180 F HA 0.594 5.122 4.527 0.001 0.000 0.348 180 F C 0.053 175.828 175.800 -0.041 0.000 1.102 180 F CA 0.659 58.547 58.000 -0.188 0.000 1.196 180 F CB 0.635 39.603 39.000 -0.053 0.000 1.144 180 F HN 0.634 nan 8.300 nan 0.000 0.541 181 D N 3.886 123.656 120.400 -1.050 0.000 2.452 181 D HA 0.541 5.181 4.640 0.001 0.000 0.226 181 D C -0.788 175.024 176.300 -0.814 0.000 1.366 181 D CA -0.070 53.483 54.000 -0.744 0.000 0.986 181 D CB 1.006 41.607 40.800 -0.331 0.000 1.420 181 D HN 0.932 nan 8.370 nan 0.000 0.583 182 G N 0.955 109.297 108.800 -0.762 0.000 2.547 182 G HA2 0.637 4.598 3.960 0.001 0.000 0.291 182 G HA3 0.637 4.598 3.960 0.001 0.000 0.291 182 G C -0.958 173.870 174.900 -0.120 0.000 1.471 182 G CA -0.232 44.632 45.100 -0.392 0.000 0.798 182 G HN 0.569 nan 8.290 nan 0.000 0.504 183 A N -0.223 122.575 122.820 -0.037 0.000 2.425 183 A HA 0.545 4.865 4.320 0.001 0.000 0.242 183 A C 1.660 179.298 177.584 0.090 0.000 1.077 183 A CA 0.904 52.954 52.037 0.022 0.000 0.781 183 A CB 0.143 19.141 19.000 -0.003 0.000 1.020 183 A HN 1.739 nan 8.150 nan 0.000 0.494 184 T N -0.733 113.882 114.554 0.101 0.000 3.088 184 T HA 0.105 4.456 4.350 0.001 0.000 0.259 184 T C 0.871 175.628 174.700 0.094 0.000 1.122 184 T CA 0.573 62.749 62.100 0.126 0.000 1.095 184 T CB -0.681 68.269 68.868 0.138 0.000 0.930 184 T HN 0.944 nan 8.240 nan 0.000 0.508 185 S N 0.567 116.303 115.700 0.060 0.000 2.632 185 S HA 0.487 4.958 4.470 0.001 0.000 0.271 185 S C 1.314 175.925 174.600 0.018 0.000 1.260 185 S CA -0.947 57.281 58.200 0.046 0.000 1.010 185 S CB 0.699 63.904 63.200 0.008 0.000 0.965 185 S HN 0.211 nan 8.310 nan 0.000 0.534 186 I N 0.858 121.443 120.570 0.026 0.000 2.151 186 I HA -0.134 4.037 4.170 0.001 0.000 0.243 186 I C 1.566 177.542 176.117 -0.236 0.000 1.080 186 I CA 1.367 62.643 61.300 -0.039 0.000 1.339 186 I CB -0.403 37.630 38.000 0.055 0.000 1.039 186 I HN 0.696 nan 8.210 nan 0.000 0.409 187 S N 0.399 115.923 115.700 -0.292 0.000 2.536 187 S HA 0.475 4.946 4.470 0.001 0.000 0.298 187 S C -2.512 171.994 174.600 -0.156 0.000 1.083 187 S CA -1.742 56.223 58.200 -0.392 0.000 0.995 187 S CB 1.757 64.560 63.200 -0.661 0.000 1.058 187 S HN -0.147 nan 8.310 nan 0.000 0.488 188 P HA 0.235 nan 4.420 nan 0.000 0.278 188 P C 0.893 178.192 177.300 -0.001 0.000 1.266 188 P CA -0.293 62.786 63.100 -0.036 0.000 0.807 188 P CB 0.450 32.173 31.700 0.039 0.000 1.094 189 T N -2.837 111.687 114.554 -0.050 0.000 2.821 189 T HA -0.085 4.266 4.350 0.001 0.000 0.267 189 T C 2.099 176.863 174.700 0.106 0.000 1.046 189 T CA 1.570 63.638 62.100 -0.054 0.000 1.139 189 T CB -1.608 67.187 68.868 -0.121 0.000 0.871 189 T HN 0.464 nan 8.240 nan 0.000 0.454 190 G N 1.126 109.970 108.800 0.073 0.000 2.450 190 G HA2 -0.228 3.732 3.960 0.001 0.000 0.220 190 G HA3 -0.228 3.732 3.960 0.001 0.000 0.220 190 G C 1.757 176.713 174.900 0.094 0.000 1.130 190 G CA 0.602 45.731 45.100 0.048 0.000 0.760 190 G HN 0.541 nan 8.290 nan 0.000 0.557 191 R N -0.936 119.621 120.500 0.095 0.000 2.115 191 R HA -0.003 4.337 4.340 0.001 0.000 0.230 191 R C 2.152 178.477 176.300 0.041 0.000 1.111 191 R CA 0.852 56.968 56.100 0.027 0.000 0.976 191 R CB -0.273 29.921 30.300 -0.177 0.000 0.870 191 R HN 0.393 nan 8.270 nan 0.000 0.445 192 F N 1.294 121.235 119.950 -0.014 0.000 2.113 192 F HA -0.116 4.412 4.527 0.000 0.000 0.297 192 F C 2.412 178.286 175.800 0.123 0.000 1.103 192 F CA 1.216 59.255 58.000 0.065 0.000 1.248 192 F CB -0.251 38.785 39.000 0.061 0.000 0.999 192 F HN -0.004 nan 8.300 nan 0.000 0.475 193 E N 0.188 120.547 120.200 0.266 0.000 2.118 193 E HA -0.228 4.122 4.350 0.001 0.000 0.195 193 E C 2.206 178.901 176.600 0.159 0.000 0.992 193 E CA 0.894 57.399 56.400 0.175 0.000 0.804 193 E CB -0.317 29.450 29.700 0.111 0.000 0.741 193 E HN 0.315 nan 8.360 nan 0.000 0.458 194 K N 0.353 120.863 120.400 0.183 0.000 2.025 194 K HA -0.120 4.201 4.320 0.001 0.000 0.207 194 K C 2.123 178.867 176.600 0.240 0.000 1.049 194 K CA 0.955 57.359 56.287 0.195 0.000 0.933 194 K CB -0.237 32.404 32.500 0.234 0.000 0.714 194 K HN 0.137 nan 8.250 nan 0.000 0.438 195 Y N 0.807 121.122 120.300 0.026 0.000 2.293 195 Y HA -0.153 4.397 4.550 0.001 0.000 0.291 195 Y C 2.342 178.247 175.900 0.008 0.000 1.137 195 Y CA 0.338 58.437 58.100 -0.002 0.000 1.202 195 Y CB -0.609 37.815 38.460 -0.061 0.000 0.990 195 Y HN -0.191 nan 8.280 nan 0.000 0.537 196 V N 0.169 120.192 119.914 0.182 0.000 2.261 196 V HA -0.330 3.790 4.120 0.001 0.000 0.246 196 V C 2.549 178.684 176.094 0.069 0.000 1.047 196 V CA 2.240 64.609 62.300 0.116 0.000 1.015 196 V CB -0.605 31.292 31.823 0.124 0.000 0.642 196 V HN 0.303 nan 8.190 nan 0.000 0.446 197 R N 0.845 121.387 120.500 0.070 0.000 2.096 197 R HA -0.221 4.120 4.340 0.001 0.000 0.240 197 R C 2.145 178.450 176.300 0.009 0.000 1.139 197 R CA 2.574 58.698 56.100 0.040 0.000 0.952 197 R CB -0.300 30.027 30.300 0.044 0.000 0.854 197 R HN 0.657 nan 8.270 nan 0.000 0.436 198 M N -1.559 118.032 119.600 -0.014 0.000 2.495 198 M HA 0.353 4.833 4.480 0.001 0.000 0.237 198 M C 0.678 176.937 176.300 -0.069 0.000 1.131 198 M CA 0.676 55.943 55.300 -0.055 0.000 1.032 198 M CB 0.728 33.271 32.600 -0.094 0.000 1.513 198 M HN 0.220 nan 8.290 nan 0.000 0.488 199 G N 1.441 110.217 108.800 -0.040 0.000 2.350 199 G HA2 -0.214 3.747 3.960 0.001 0.000 0.298 199 G HA3 -0.214 3.747 3.960 0.001 0.000 0.298 199 G C -0.157 174.704 174.900 -0.066 0.000 1.037 199 G CA 0.594 45.675 45.100 -0.032 0.000 1.074 199 G HN 0.899 nan 8.290 nan 0.000 0.511 200 K N -0.519 119.817 120.400 -0.107 0.000 2.221 200 K HA 0.970 5.291 4.320 0.001 0.000 0.243 200 K C 0.716 177.313 176.600 -0.004 0.000 0.968 200 K CA 0.179 56.383 56.287 -0.138 0.000 0.846 200 K CB 0.967 33.232 32.500 -0.392 0.000 1.141 200 K HN 1.377 nan 8.250 nan 0.000 0.434 201 T N -1.552 113.005 114.554 0.006 0.000 2.913 201 T HA 0.560 4.910 4.350 0.001 0.000 0.287 201 T C 0.650 175.385 174.700 0.058 0.000 1.008 201 T CA -0.073 62.042 62.100 0.026 0.000 1.067 201 T CB 0.857 69.710 68.868 -0.025 0.000 0.996 201 T HN 1.197 nan 8.240 nan 0.000 0.513 202 V N -0.620 119.232 119.914 -0.103 0.000 2.837 202 V HA 0.524 4.645 4.120 0.001 0.000 0.310 202 V C 0.155 175.862 176.094 -0.644 0.000 1.059 202 V CA -1.195 60.832 62.300 -0.454 0.000 1.004 202 V CB 0.872 32.319 31.823 -0.628 0.000 1.045 202 V HN 1.000 nan 8.190 nan 0.000 0.465 203 D N 1.740 121.339 120.400 -1.335 0.000 2.378 203 D HA 0.392 5.033 4.640 0.001 0.000 0.238 203 D C 1.217 177.122 176.300 -0.658 0.000 1.180 203 D CA 0.710 54.089 54.000 -1.034 0.000 0.895 203 D CB 1.487 41.457 40.800 -1.384 0.000 1.192 203 D HN 0.907 nan 8.370 nan 0.000 0.438 204 K N 0.390 120.591 120.400 -0.332 0.000 2.296 204 K HA -0.040 4.281 4.320 0.001 0.000 0.200 204 K C 1.946 178.538 176.600 -0.014 0.000 1.048 204 K CA 1.482 57.695 56.287 -0.124 0.000 0.966 204 K CB -0.836 31.621 32.500 -0.072 0.000 0.754 204 K HN 0.526 nan 8.250 nan 0.000 0.466 205 S N -0.933 114.753 115.700 -0.023 0.000 2.470 205 S HA -0.076 4.395 4.470 0.001 0.000 0.225 205 S C 1.814 176.693 174.600 0.465 0.000 1.006 205 S CA 0.462 58.761 58.200 0.165 0.000 0.934 205 S CB -0.492 62.808 63.200 0.167 0.000 0.778 205 S HN 0.665 nan 8.310 nan 0.000 0.517 206 W N 2.695 124.129 121.300 0.222 0.000 2.381 206 W HA 0.540 5.201 4.660 0.002 0.000 0.301 206 W C 1.230 177.917 176.519 0.280 0.000 1.205 206 W CA -0.321 57.188 57.345 0.273 0.000 1.285 206 W CB -1.118 28.514 29.460 0.287 0.000 1.133 206 W HN 0.508 nan 8.180 nan 0.000 0.521 207 A N -1.143 121.957 122.820 0.467 0.000 2.602 207 A HA 0.733 5.054 4.320 0.001 0.000 0.290 207 A C -0.911 176.673 177.584 -0.001 0.000 1.114 207 A CA -0.455 51.626 52.037 0.072 0.000 0.683 207 A CB 1.242 20.258 19.000 0.026 0.000 1.281 207 A HN -0.151 nan 8.150 nan 0.000 0.416 208 S N 0.328 115.823 115.700 -0.341 0.000 2.556 208 S HA 0.601 5.072 4.470 0.001 0.000 0.271 208 S C -0.667 173.610 174.600 -0.539 0.000 1.135 208 S CA -0.670 57.337 58.200 -0.321 0.000 0.858 208 S CB 1.332 64.428 63.200 -0.173 0.000 1.114 208 S HN 0.643 nan 8.310 nan 0.000 0.468 209 M N 1.895 121.333 119.600 -0.271 0.000 2.228 209 M HA 0.333 4.814 4.480 0.001 0.000 0.326 209 M C 0.256 176.437 176.300 -0.199 0.000 1.122 209 M CA -0.519 54.657 55.300 -0.207 0.000 1.161 209 M CB 0.006 32.562 32.600 -0.073 0.000 1.437 209 M HN 0.686 nan 8.290 nan 0.000 0.465 210 K N 0.633 120.991 120.400 -0.071 0.000 2.530 210 K HA 0.121 4.442 4.320 0.001 0.000 0.280 210 K C 0.891 177.543 176.600 0.086 0.000 1.004 210 K CA 1.640 57.981 56.287 0.090 0.000 1.071 210 K CB -0.195 32.358 32.500 0.089 0.000 0.876 210 K HN 0.813 nan 8.250 nan 0.000 0.487 211 G N 2.350 111.241 108.800 0.153 0.000 2.194 211 G HA2 -0.185 3.776 3.960 0.001 0.000 0.236 211 G HA3 -0.185 3.776 3.960 0.001 0.000 0.236 211 G C 0.859 175.839 174.900 0.133 0.000 0.987 211 G CA 0.198 45.369 45.100 0.118 0.000 0.635 211 G HN 1.714 nan 8.290 nan 0.000 0.520 212 G N -0.408 108.488 108.800 0.160 0.000 2.157 212 G HA2 -0.189 3.772 3.960 0.001 0.000 0.239 212 G HA3 -0.189 3.772 3.960 0.001 0.000 0.239 212 G C 0.211 175.179 174.900 0.113 0.000 0.982 212 G CA 1.214 46.428 45.100 0.189 0.000 0.650 212 G HN 1.404 nan 8.290 nan 0.000 0.527 213 K N 1.541 121.974 120.400 0.055 0.000 2.383 213 K HA 0.411 4.731 4.320 0.001 0.000 0.286 213 K C -2.072 174.548 176.600 0.032 0.000 1.051 213 K CA -1.501 54.809 56.287 0.039 0.000 0.974 213 K CB 0.625 33.139 32.500 0.023 0.000 0.968 213 K HN 0.064 nan 8.250 nan 0.000 0.475 214 P HA -0.028 nan 4.420 nan 0.000 0.267 214 P C -0.600 176.725 177.300 0.041 0.000 1.200 214 P CA 0.251 63.391 63.100 0.068 0.000 0.772 214 P CB 0.481 32.213 31.700 0.054 0.000 0.855 215 I N 2.388 122.994 120.570 0.060 0.000 2.359 215 I HA 0.154 4.324 4.170 0.001 0.000 0.294 215 I C 1.334 177.486 176.117 0.059 0.000 0.987 215 I CA 0.112 61.454 61.300 0.071 0.000 1.225 215 I CB 1.327 39.395 38.000 0.115 0.000 1.366 215 I HN 0.427 nan 8.210 nan 0.000 0.466 216 E N 2.517 122.737 120.200 0.033 0.000 2.372 216 E HA 0.005 4.355 4.350 0.001 0.000 0.201 216 E C -0.127 176.484 176.600 0.017 0.000 0.938 216 E CA 0.154 56.551 56.400 -0.006 0.000 0.944 216 E CB 0.567 30.258 29.700 -0.015 0.000 0.937 216 E HN 0.486 nan 8.360 nan 0.000 0.495 217 D N 1.155 121.590 120.400 0.059 0.000 2.359 217 D HA 0.066 4.706 4.640 0.001 0.000 0.230 217 D C -1.707 174.684 176.300 0.152 0.000 1.118 217 D CA -2.292 51.755 54.000 0.079 0.000 0.844 217 D CB 1.555 42.394 40.800 0.064 0.000 1.059 217 D HN -0.117 nan 8.370 nan 0.000 0.493 218 P HA -0.209 nan 4.420 nan 0.000 0.217 218 P C 1.176 178.688 177.300 0.354 0.000 1.148 218 P CA 1.450 64.744 63.100 0.322 0.000 0.828 218 P CB 0.219 32.027 31.700 0.179 0.000 0.783 219 K N 0.897 121.419 120.400 0.202 0.000 2.147 219 K HA -0.172 4.149 4.320 0.001 0.000 0.205 219 K C 2.033 178.708 176.600 0.126 0.000 1.049 219 K CA 1.593 57.970 56.287 0.149 0.000 0.936 219 K CB -1.450 31.108 32.500 0.097 0.000 0.722 219 K HN 0.317 nan 8.250 nan 0.000 0.446 220 E N -0.222 120.051 120.200 0.122 0.000 2.058 220 E HA -0.157 4.194 4.350 0.001 0.000 0.194 220 E C 2.145 178.786 176.600 0.068 0.000 0.997 220 E CA 1.335 57.782 56.400 0.079 0.000 0.801 220 E CB -0.190 29.551 29.700 0.067 0.000 0.746 220 E HN 0.446 nan 8.360 nan 0.000 0.450 221 L N 0.999 122.278 121.223 0.094 0.000 1.994 221 L HA -0.176 4.165 4.340 0.001 0.000 0.208 221 L C 2.223 179.166 176.870 0.121 0.000 1.071 221 L CA 1.451 56.299 54.840 0.013 0.000 0.745 221 L CB -0.271 41.642 42.059 -0.243 0.000 0.892 221 L HN 0.083 nan 8.230 nan 0.000 0.431 222 L N -0.648 120.663 121.223 0.147 0.000 2.127 222 L HA -0.226 4.114 4.340 0.001 0.000 0.211 222 L C 2.448 179.321 176.870 0.004 0.000 1.089 222 L CA 1.576 56.520 54.840 0.172 0.000 0.757 222 L CB -0.514 41.644 42.059 0.166 0.000 0.899 222 L HN 0.404 nan 8.230 nan 0.000 0.434 223 E N -0.705 119.498 120.200 0.004 0.000 2.190 223 E HA -0.067 4.284 4.350 0.001 0.000 0.191 223 E C 1.710 178.262 176.600 -0.081 0.000 0.978 223 E CA 0.389 56.761 56.400 -0.047 0.000 0.839 223 E CB 0.222 29.917 29.700 -0.007 0.000 0.787 223 E HN 0.447 nan 8.360 nan 0.000 0.473 224 N N 0.003 118.680 118.700 -0.038 0.000 2.409 224 N HA -0.069 4.672 4.740 0.001 0.000 0.174 224 N C 1.679 177.184 175.510 -0.007 0.000 1.037 224 N CA 0.425 53.460 53.050 -0.024 0.000 0.898 224 N CB 0.106 38.592 38.487 -0.001 0.000 1.010 224 N HN 0.316 nan 8.380 nan 0.000 0.445 225 Y N 1.837 122.112 120.300 -0.042 0.000 2.242 225 Y HA 0.113 4.664 4.550 0.001 0.000 0.291 225 Y C -1.000 174.894 175.900 -0.009 0.000 1.137 225 Y CA 0.672 58.752 58.100 -0.034 0.000 1.181 225 Y CB -1.439 36.977 38.460 -0.075 0.000 0.989 225 Y HN -0.039 nan 8.280 nan 0.000 0.527 226 P HA -0.053 nan 4.420 nan 0.000 0.223 226 P C 0.602 177.818 177.300 -0.139 0.000 1.151 226 P CA 1.663 64.528 63.100 -0.391 0.000 0.787 226 P CB 0.024 31.447 31.700 -0.463 0.000 0.788 227 K N -1.302 119.036 120.400 -0.103 0.000 2.487 227 K HA 0.202 4.523 4.320 0.001 0.000 0.192 227 K C 1.167 177.767 176.600 0.000 0.000 1.027 227 K CA 0.620 56.882 56.287 -0.042 0.000 1.054 227 K CB -0.439 32.039 32.500 -0.035 0.000 0.824 227 K HN 0.089 nan 8.250 nan 0.000 0.510 228 G N 0.713 109.532 108.800 0.031 0.000 2.160 228 G HA2 -0.355 3.606 3.960 0.001 0.000 0.251 228 G HA3 -0.355 3.606 3.960 0.001 0.000 0.251 228 G C 0.664 175.617 174.900 0.088 0.000 1.008 228 G CA 0.782 45.924 45.100 0.071 0.000 0.724 228 G HN 0.436 nan 8.290 nan 0.000 0.514 229 K N -1.727 118.718 120.400 0.074 0.000 2.402 229 K HA 0.893 5.214 4.320 0.001 0.000 0.204 229 K C 0.695 177.319 176.600 0.041 0.000 1.056 229 K CA 1.619 57.944 56.287 0.063 0.000 1.069 229 K CB 0.710 33.228 32.500 0.029 0.000 0.888 229 K HN 2.166 nan 8.250 nan 0.000 0.546 230 A N -0.041 122.812 122.820 0.055 0.000 2.593 230 A HA 0.895 5.216 4.320 0.001 0.000 0.290 230 A C -1.562 176.029 177.584 0.013 0.000 1.126 230 A CA -0.676 51.307 52.037 -0.090 0.000 0.695 230 A CB 0.919 19.867 19.000 -0.087 0.000 1.290 230 A HN 1.074 nan 8.150 nan 0.000 0.414 231 Y N -2.011 118.237 120.300 -0.087 0.000 2.604 231 Y HA 0.699 5.250 4.550 0.002 0.000 0.331 231 Y C -1.456 174.261 175.900 -0.305 0.000 1.158 231 Y CA -1.317 56.680 58.100 -0.172 0.000 1.056 231 Y CB 0.421 38.798 38.460 -0.138 0.000 1.330 231 Y HN 0.580 nan 8.280 nan 0.000 0.457 232 L N 3.689 124.842 121.223 -0.117 0.000 2.399 232 L HA 0.406 4.747 4.340 0.001 0.000 0.266 232 L C 0.111 176.930 176.870 -0.086 0.000 1.114 232 L CA -0.767 53.976 54.840 -0.163 0.000 0.804 232 L CB 0.501 42.449 42.059 -0.185 0.000 1.146 232 L HN 0.666 nan 8.230 nan 0.000 0.451 233 H N 0.988 120.152 119.070 0.156 0.000 2.481 233 H HA 0.314 4.870 4.556 0.001 0.000 0.339 233 H C -2.195 173.183 175.328 0.084 0.000 1.131 233 H CA -2.075 54.056 56.048 0.138 0.000 1.301 233 H CB 1.137 30.997 29.762 0.163 0.000 1.476 233 H HN 0.291 nan 8.280 nan 0.000 0.529 234 P HA -0.047 nan 4.420 nan 0.000 0.272 234 P C -0.015 177.363 177.300 0.130 0.000 1.240 234 P CA -0.713 62.471 63.100 0.139 0.000 0.791 234 P CB 0.596 32.382 31.700 0.144 0.000 0.978 235 L N 1.424 122.706 121.223 0.099 0.000 2.628 235 L HA 0.237 4.577 4.340 0.001 0.000 0.274 235 L C 1.276 178.178 176.870 0.053 0.000 1.209 235 L CA 2.130 57.016 54.840 0.077 0.000 0.930 235 L CB -1.335 40.764 42.059 0.067 0.000 1.183 235 L HN 0.785 nan 8.230 nan 0.000 0.492 236 G N 1.958 110.789 108.800 0.052 0.000 2.184 236 G HA2 0.134 4.095 3.960 0.001 0.000 0.206 236 G HA3 0.134 4.095 3.960 0.001 0.000 0.206 236 G C 1.140 176.062 174.900 0.037 0.000 0.995 236 G CA 0.194 45.311 45.100 0.028 0.000 0.651 236 G HN 1.989 nan 8.290 nan 0.000 0.511 237 G N -0.500 108.334 108.800 0.055 0.000 2.512 237 G HA2 0.100 4.061 3.960 0.001 0.000 0.254 237 G HA3 0.100 4.061 3.960 0.001 0.000 0.254 237 G C 1.193 176.055 174.900 -0.063 0.000 1.199 237 G CA 1.873 46.963 45.100 -0.017 0.000 0.941 237 G HN 1.975 nan 8.290 nan 0.000 0.569 238 S N -0.454 115.146 115.700 -0.167 0.000 2.520 238 S HA 0.334 4.805 4.470 0.001 0.000 0.219 238 S C 0.125 174.725 174.600 -0.001 0.000 1.028 238 S CA 0.854 59.004 58.200 -0.084 0.000 0.921 238 S CB 0.562 63.678 63.200 -0.139 0.000 0.844 238 S HN 0.670 nan 8.310 nan 0.000 0.495 239 D N 2.139 122.550 120.400 0.019 0.000 2.177 239 D HA 0.293 4.933 4.640 0.001 0.000 0.247 239 D C 0.450 176.807 176.300 0.095 0.000 1.063 239 D CA -0.331 53.718 54.000 0.081 0.000 0.867 239 D CB 1.420 42.267 40.800 0.078 0.000 1.168 239 D HN 0.201 nan 8.370 nan 0.000 0.445 240 E N 0.481 120.752 120.200 0.118 0.000 2.209 240 E HA -0.138 4.212 4.350 0.001 0.000 0.196 240 E C 1.757 178.466 176.600 0.183 0.000 0.993 240 E CA 0.499 56.996 56.400 0.162 0.000 0.819 240 E CB 0.246 29.941 29.700 -0.009 0.000 0.745 240 E HN 0.173 nan 8.360 nan 0.000 0.477 241 V N 1.223 121.208 119.914 0.118 0.000 2.490 241 V HA -0.222 3.899 4.120 0.001 0.000 0.250 241 V C 2.056 178.205 176.094 0.092 0.000 1.061 241 V CA 2.277 64.634 62.300 0.095 0.000 1.064 241 V CB -0.141 31.724 31.823 0.069 0.000 0.670 241 V HN 0.355 nan 8.190 nan 0.000 0.461 242 S N -1.192 114.559 115.700 0.084 0.000 2.548 242 S HA 0.361 4.831 4.470 0.001 0.000 0.215 242 S C 1.390 176.021 174.600 0.051 0.000 0.976 242 S CA 0.607 58.843 58.200 0.060 0.000 0.908 242 S CB 0.873 64.099 63.200 0.043 0.000 0.781 242 S HN 1.383 nan 8.310 nan 0.000 0.519 243 G N 1.120 109.970 108.800 0.082 0.000 2.154 243 G HA2 -0.276 3.685 3.960 0.001 0.000 0.186 243 G HA3 -0.276 3.685 3.960 0.001 0.000 0.186 243 G C 0.813 175.642 174.900 -0.118 0.000 1.000 243 G CA 0.549 45.624 45.100 -0.041 0.000 0.664 243 G HN 0.540 nan 8.290 nan 0.000 0.513 244 S N 0.740 116.470 115.700 0.049 0.000 2.381 244 S HA -0.298 4.173 4.470 0.001 0.000 0.230 244 S C 2.408 177.043 174.600 0.059 0.000 1.052 244 S CA 2.448 60.677 58.200 0.048 0.000 1.068 244 S CB -0.501 62.719 63.200 0.033 0.000 0.918 244 S HN 1.023 nan 8.310 nan 0.000 0.448 245 H N 0.778 119.857 119.070 0.015 0.000 2.457 245 H HA 0.010 4.566 4.556 0.001 0.000 0.297 245 H C 1.861 177.223 175.328 0.056 0.000 1.092 245 H CA 1.508 57.601 56.048 0.075 0.000 1.309 245 H CB -0.648 29.122 29.762 0.012 0.000 1.382 245 H HN 0.504 nan 8.280 nan 0.000 0.535 246 K N 0.675 120.821 120.400 -0.424 0.000 1.991 246 K HA -0.005 4.315 4.320 0.001 0.000 0.207 246 K C 2.772 179.315 176.600 -0.094 0.000 1.045 246 K CA 0.977 57.100 56.287 -0.274 0.000 0.937 246 K CB -0.351 31.949 32.500 -0.334 0.000 0.720 246 K HN 0.354 nan 8.250 nan 0.000 0.438 247 G N 1.044 109.822 108.800 -0.037 0.000 2.469 247 G HA2 -0.322 3.638 3.960 0.001 0.000 0.219 247 G HA3 -0.322 3.638 3.960 0.001 0.000 0.219 247 G C 1.456 176.421 174.900 0.108 0.000 1.150 247 G CA 1.130 46.257 45.100 0.044 0.000 0.763 247 G HN 0.314 nan 8.290 nan 0.000 0.561 248 Y N 1.232 121.524 120.300 -0.013 0.000 2.097 248 Y HA -0.208 4.343 4.550 0.002 0.000 0.282 248 Y C 2.783 178.692 175.900 0.014 0.000 1.152 248 Y CA 1.151 59.251 58.100 -0.001 0.000 1.136 248 Y CB -0.942 37.504 38.460 -0.023 0.000 0.975 248 Y HN 0.243 nan 8.280 nan 0.000 0.498 249 C N 0.468 119.596 119.300 -0.286 0.000 2.425 249 C HA -0.155 4.305 4.460 0.001 0.000 0.277 249 C C 2.937 177.868 174.990 -0.099 0.000 1.280 249 C CA 1.178 60.006 59.018 -0.316 0.000 1.744 249 C CB -1.544 26.064 27.740 -0.221 0.000 1.989 249 C HN 0.617 nan 8.230 nan 0.000 0.491 250 L N 0.333 121.548 121.223 -0.013 0.000 2.056 250 L HA -0.134 4.206 4.340 0.001 0.000 0.207 250 L C 2.783 179.763 176.870 0.183 0.000 1.078 250 L CA 1.614 56.519 54.840 0.107 0.000 0.749 250 L CB -0.837 41.274 42.059 0.087 0.000 0.901 250 L HN 0.345 nan 8.230 nan 0.000 0.433 251 S N -0.151 115.622 115.700 0.121 0.000 2.365 251 S HA -0.312 4.159 4.470 0.001 0.000 0.225 251 S C 1.991 176.640 174.600 0.082 0.000 1.039 251 S CA 2.096 60.366 58.200 0.117 0.000 1.033 251 S CB -0.193 63.090 63.200 0.139 0.000 0.887 251 S HN 0.484 nan 8.310 nan 0.000 0.447 252 E N -0.796 119.424 120.200 0.034 0.000 2.077 252 E HA -0.172 4.178 4.350 0.001 0.000 0.193 252 E C 1.880 178.486 176.600 0.010 0.000 0.989 252 E CA 1.306 57.703 56.400 -0.005 0.000 0.800 252 E CB -0.375 29.262 29.700 -0.106 0.000 0.746 252 E HN 0.631 nan 8.360 nan 0.000 0.452 253 F N 1.297 121.189 119.950 -0.096 0.000 2.063 253 F HA -0.289 4.239 4.527 0.001 0.000 0.298 253 F C 2.027 177.760 175.800 -0.111 0.000 1.109 253 F CA 1.747 59.681 58.000 -0.109 0.000 1.212 253 F CB -0.812 38.136 39.000 -0.086 0.000 0.973 253 F HN -0.109 nan 8.300 nan 0.000 0.480 254 V N 0.488 120.255 119.914 -0.244 0.000 2.287 254 V HA -0.340 3.781 4.120 0.001 0.000 0.248 254 V C 2.427 178.410 176.094 -0.185 0.000 1.053 254 V CA 2.329 64.484 62.300 -0.241 0.000 1.027 254 V CB -0.874 30.983 31.823 0.056 0.000 0.646 254 V HN 0.420 nan 8.190 nan 0.000 0.447 255 E N 0.310 120.453 120.200 -0.095 0.000 2.058 255 E HA -0.226 4.125 4.350 0.001 0.000 0.194 255 E C 1.954 178.481 176.600 -0.121 0.000 0.997 255 E CA 1.911 58.278 56.400 -0.056 0.000 0.801 255 E CB -0.359 29.343 29.700 0.002 0.000 0.746 255 E HN 0.610 nan 8.360 nan 0.000 0.450 256 I N -0.117 120.343 120.570 -0.184 0.000 2.179 256 I HA -0.268 3.903 4.170 0.001 0.000 0.242 256 I C 2.254 178.200 176.117 -0.285 0.000 1.088 256 I CA 0.902 62.075 61.300 -0.212 0.000 1.357 256 I CB -0.288 37.605 38.000 -0.178 0.000 1.051 256 I HN 0.240 nan 8.210 nan 0.000 0.409 257 M N -0.100 119.201 119.600 -0.499 0.000 2.213 257 M HA -0.157 4.324 4.480 0.001 0.000 0.263 257 M C 2.425 178.505 176.300 -0.367 0.000 1.062 257 M CA 1.644 56.520 55.300 -0.707 0.000 1.105 257 M CB -1.174 30.392 32.600 -1.723 0.000 1.385 257 M HN 0.162 nan 8.290 nan 0.000 0.417 258 S N 0.422 116.022 115.700 -0.167 0.000 2.406 258 S HA -0.030 4.440 4.470 0.001 0.000 0.224 258 S C 2.063 176.636 174.600 -0.044 0.000 1.030 258 S CA 1.348 59.553 58.200 0.008 0.000 0.958 258 S CB -0.001 63.218 63.200 0.031 0.000 0.811 258 S HN 0.633 nan 8.310 nan 0.000 0.489 259 S N -0.309 115.358 115.700 -0.054 0.000 2.545 259 S HA 0.099 4.570 4.470 0.001 0.000 0.232 259 S C 1.863 176.440 174.600 -0.039 0.000 1.070 259 S CA 0.159 58.354 58.200 -0.010 0.000 0.923 259 S CB -0.660 62.596 63.200 0.094 0.000 0.806 259 S HN 0.488 nan 8.310 nan 0.000 0.506 260 C N 1.598 120.837 119.300 -0.102 0.000 2.464 260 C HA 0.359 4.820 4.460 0.001 0.000 0.278 260 C C 2.458 177.398 174.990 -0.083 0.000 1.375 260 C CA 0.245 59.192 59.018 -0.118 0.000 1.761 260 C CB -1.390 26.254 27.740 -0.161 0.000 1.944 260 C HN 0.556 nan 8.230 nan 0.000 0.509 261 L N 1.066 122.243 121.223 -0.078 0.000 2.209 261 L HA -0.010 4.330 4.340 0.001 0.000 0.207 261 L C 2.470 179.326 176.870 -0.025 0.000 1.094 261 L CA 1.547 56.356 54.840 -0.052 0.000 0.790 261 L CB -0.365 41.660 42.059 -0.057 0.000 0.932 261 L HN 0.378 nan 8.230 nan 0.000 0.447 262 S N -0.707 114.982 115.700 -0.019 0.000 2.535 262 S HA 0.178 4.648 4.470 0.001 0.000 0.214 262 S C 0.956 175.553 174.600 -0.004 0.000 0.980 262 S CA -0.375 57.822 58.200 -0.004 0.000 0.907 262 S CB -0.076 63.123 63.200 -0.001 0.000 0.790 262 S HN 0.313 nan 8.310 nan 0.000 0.510 263 I N 0.603 121.171 120.570 -0.004 0.000 6.631 263 I HA -0.213 3.958 4.170 0.001 0.000 0.126 263 I C 0.332 176.462 176.117 0.022 0.000 1.826 263 I CA 0.227 61.535 61.300 0.014 0.000 2.046 263 I CB -2.605 35.400 38.000 0.008 0.000 3.516 263 I HN 0.484 nan 8.210 nan 0.000 0.172 264 A N 1.962 124.801 122.820 0.032 0.000 2.269 264 A HA 0.731 5.051 4.320 0.001 0.000 0.319 264 A C 0.631 178.255 177.584 0.066 0.000 1.110 264 A CA -0.542 51.504 52.037 0.016 0.000 0.847 264 A CB 0.614 19.597 19.000 -0.028 0.000 1.161 264 A HN 0.427 nan 8.150 nan 0.000 0.497 265 N N 0.373 119.069 118.700 -0.007 0.000 2.353 265 N HA 0.306 5.046 4.740 0.001 0.000 0.248 265 N C -0.782 174.748 175.510 0.033 0.000 1.240 265 N CA 0.917 53.919 53.050 -0.079 0.000 0.862 265 N CB -0.151 38.303 38.487 -0.056 0.000 1.086 265 N HN 0.525 nan 8.380 nan 0.000 0.453 266 F N -0.658 119.312 119.950 0.033 0.000 2.576 266 F HA 0.610 5.138 4.527 0.001 0.000 0.313 266 F C 0.658 176.550 175.800 0.153 0.000 1.078 266 F CA -1.238 56.798 58.000 0.059 0.000 0.921 266 F CB 0.677 39.688 39.000 0.018 0.000 1.232 266 F HN 0.363 nan 8.300 nan 0.000 0.459 267 L N 0.129 121.520 121.223 0.279 0.000 6.780 267 L HA -0.472 3.869 4.340 0.001 0.000 0.053 267 L C 1.884 178.802 176.870 0.081 0.000 1.778 267 L CA 1.293 56.250 54.840 0.196 0.000 1.657 267 L CB -1.028 41.206 42.059 0.290 0.000 2.738 267 L HN 0.988 nan 8.230 nan 0.000 1.065 268 N N 0.246 118.952 118.700 0.010 0.000 2.334 268 N HA -0.224 4.517 4.740 0.001 0.000 0.187 268 N C 1.362 176.766 175.510 -0.176 0.000 1.016 268 N CA 2.525 55.519 53.050 -0.094 0.000 0.879 268 N CB -0.827 37.566 38.487 -0.156 0.000 0.965 268 N HN 0.709 nan 8.380 nan 0.000 0.438 269 H N 0.426 119.398 119.070 -0.164 0.000 2.491 269 H HA 0.085 4.642 4.556 0.001 0.000 0.290 269 H C 2.131 177.387 175.328 -0.120 0.000 1.050 269 H CA 0.869 56.788 56.048 -0.216 0.000 1.309 269 H CB 0.177 29.666 29.762 -0.455 0.000 1.392 269 H HN 0.292 nan 8.280 nan 0.000 0.554 270 I N 0.887 121.489 120.570 0.053 0.000 2.113 270 I HA -0.268 3.903 4.170 0.001 0.000 0.238 270 I C 2.782 178.983 176.117 0.140 0.000 1.070 270 I CA 1.594 62.959 61.300 0.109 0.000 1.332 270 I CB -0.135 37.954 38.000 0.148 0.000 1.044 270 I HN 0.136 nan 8.210 nan 0.000 0.402 271 E N 1.367 121.658 120.200 0.151 0.000 2.077 271 E HA -0.236 4.115 4.350 0.001 0.000 0.193 271 E C 1.963 178.557 176.600 -0.009 0.000 0.989 271 E CA 1.621 58.104 56.400 0.139 0.000 0.800 271 E CB -0.139 29.652 29.700 0.151 0.000 0.746 271 E HN 0.415 nan 8.360 nan 0.000 0.452 272 E N -0.094 120.085 120.200 -0.034 0.000 2.085 272 E HA -0.194 4.157 4.350 0.001 0.000 0.194 272 E C 1.944 178.503 176.600 -0.067 0.000 0.994 272 E CA 1.316 57.676 56.400 -0.067 0.000 0.801 272 E CB -0.062 29.573 29.700 -0.108 0.000 0.743 272 E HN 0.284 nan 8.360 nan 0.000 0.453 273 E N 0.577 120.744 120.200 -0.054 0.000 2.274 273 E HA -0.129 4.222 4.350 0.001 0.000 0.194 273 E C 1.823 178.351 176.600 -0.120 0.000 0.996 273 E CA 0.475 56.836 56.400 -0.065 0.000 0.840 273 E CB -0.029 29.646 29.700 -0.042 0.000 0.772 273 E HN 0.140 nan 8.360 nan 0.000 0.491 274 K N 1.609 121.895 120.400 -0.190 0.000 2.103 274 K HA -0.132 4.188 4.320 0.001 0.000 0.204 274 K C 1.519 177.953 176.600 -0.277 0.000 1.052 274 K CA 0.959 57.026 56.287 -0.367 0.000 0.945 274 K CB 0.096 32.088 32.500 -0.847 0.000 0.722 274 K HN 0.081 nan 8.250 nan 0.000 0.443 275 E N 0.339 120.426 120.200 -0.188 0.000 2.204 275 E HA -0.131 4.220 4.350 0.001 0.000 0.194 275 E C 1.852 178.391 176.600 -0.103 0.000 0.989 275 E CA 1.117 57.439 56.400 -0.131 0.000 0.824 275 E CB 0.212 29.857 29.700 -0.091 0.000 0.756 275 E HN 0.323 nan 8.360 nan 0.000 0.477 276 K N -0.191 120.151 120.400 -0.096 0.000 2.128 276 K HA 0.005 4.326 4.320 0.001 0.000 0.202 276 K C 2.255 178.809 176.600 -0.077 0.000 1.050 276 K CA 1.299 57.541 56.287 -0.074 0.000 0.966 276 K CB 0.212 32.677 32.500 -0.058 0.000 0.759 276 K HN 0.020 nan 8.250 nan 0.000 0.454 277 S N -1.076 114.567 115.700 -0.095 0.000 2.502 277 S HA 0.191 4.662 4.470 0.001 0.000 0.215 277 S C 1.476 176.014 174.600 -0.103 0.000 1.009 277 S CA 0.389 58.537 58.200 -0.087 0.000 0.908 277 S CB 0.818 63.971 63.200 -0.079 0.000 0.801 277 S HN 0.411 nan 8.310 nan 0.000 0.505 278 G N 1.053 109.765 108.800 -0.146 0.000 2.176 278 G HA2 -0.227 3.733 3.960 0.001 0.000 0.253 278 G HA3 -0.227 3.733 3.960 0.001 0.000 0.253 278 G C -0.172 174.607 174.900 -0.203 0.000 0.979 278 G CA 0.263 45.267 45.100 -0.161 0.000 0.641 278 G HN 0.631 nan 8.290 nan 0.000 0.530 279 K N -0.282 119.991 120.400 -0.212 0.000 2.397 279 K HA 0.596 4.917 4.320 0.001 0.000 0.253 279 K C -0.872 175.605 176.600 -0.205 0.000 0.932 279 K CA -0.976 55.213 56.287 -0.164 0.000 0.795 279 K CB 1.451 33.910 32.500 -0.069 0.000 1.159 279 K HN -0.008 nan 8.250 nan 0.000 0.424 280 F N 1.714 121.662 119.950 -0.003 0.000 2.462 280 F HA 0.080 4.607 4.527 0.001 0.000 0.360 280 F C 0.971 176.772 175.800 0.002 0.000 1.134 280 F CA 0.153 58.156 58.000 0.005 0.000 1.148 280 F CB 0.858 39.873 39.000 0.025 0.000 1.147 280 F HN 0.309 nan 8.300 nan 0.000 0.550 281 S N 5.858 121.639 115.700 0.135 0.000 2.433 281 S HA 0.792 5.263 4.470 0.001 0.000 0.310 281 S C -0.644 173.974 174.600 0.030 0.000 1.097 281 S CA -0.520 57.714 58.200 0.056 0.000 1.103 281 S CB 0.165 63.369 63.200 0.007 0.000 0.992 281 S HN 0.549 nan 8.310 nan 0.000 0.469 282 L N 3.226 124.428 121.223 -0.034 0.000 2.283 282 L HA 0.823 5.164 4.340 0.001 0.000 0.259 282 L C 0.660 177.356 176.870 -0.289 0.000 1.027 282 L CA -1.129 53.642 54.840 -0.116 0.000 0.828 282 L CB 2.170 44.163 42.059 -0.109 0.000 1.380 282 L HN 0.725 nan 8.230 nan 0.000 0.425 283 G N -1.346 107.270 108.800 -0.306 0.000 2.511 283 G HA2 0.742 4.703 3.960 0.001 0.000 0.318 283 G HA3 0.742 4.703 3.960 0.001 0.000 0.318 283 G C -1.430 173.189 174.900 -0.468 0.000 1.210 283 G CA -0.224 44.653 45.100 -0.373 0.000 0.969 283 G HN 0.533 nan 8.290 nan 0.000 0.484 284 H N -0.792 118.187 119.070 -0.151 0.000 2.980 284 H HA 0.526 5.083 4.556 0.001 0.000 0.367 284 H C -1.216 173.936 175.328 -0.293 0.000 1.206 284 H CA -0.901 54.942 56.048 -0.342 0.000 1.126 284 H CB 1.928 31.473 29.762 -0.362 0.000 1.838 284 H HN 0.647 nan 8.280 nan 0.000 0.552 285 F N -0.015 119.596 119.950 -0.564 0.000 2.588 285 F HA 0.797 5.324 4.527 0.001 0.000 0.314 285 F C -1.924 173.365 175.800 -0.851 0.000 1.069 285 F CA -1.192 56.505 58.000 -0.505 0.000 0.931 285 F CB 1.589 40.428 39.000 -0.268 0.000 1.260 285 F HN 0.190 nan 8.300 nan 0.000 0.465 286 F N 3.448 123.477 119.950 0.131 0.000 2.585 286 F HA 0.604 5.132 4.527 0.001 0.000 0.319 286 F C -0.827 175.066 175.800 0.155 0.000 1.165 286 F CA -0.902 57.126 58.000 0.047 0.000 0.949 286 F CB 1.889 40.901 39.000 0.019 0.000 1.218 286 F HN 0.404 nan 8.300 nan 0.000 0.453 287 I N 2.947 123.706 120.570 0.315 0.000 2.433 287 I HA 0.792 4.963 4.170 0.001 0.000 0.292 287 I C -0.491 175.749 176.117 0.205 0.000 1.001 287 I CA -0.918 60.539 61.300 0.261 0.000 1.119 287 I CB 1.962 40.128 38.000 0.277 0.000 1.289 287 I HN 0.709 nan 8.210 nan 0.000 0.438 288 A N 7.500 130.420 122.820 0.166 0.000 2.356 288 A HA 0.845 5.166 4.320 0.001 0.000 0.310 288 A C -0.918 176.736 177.584 0.116 0.000 1.075 288 A CA -0.418 51.695 52.037 0.126 0.000 0.746 288 A CB 1.022 20.084 19.000 0.103 0.000 1.221 288 A HN 0.659 nan 8.150 nan 0.000 0.443 289 I N 2.279 122.909 120.570 0.101 0.000 2.418 289 I HA 0.223 4.394 4.170 0.001 0.000 0.287 289 I C -0.248 175.922 176.117 0.088 0.000 1.008 289 I CA -0.710 60.661 61.300 0.119 0.000 1.104 289 I CB 1.920 39.991 38.000 0.118 0.000 1.264 289 I HN 0.653 nan 8.210 nan 0.000 0.438 290 N N 5.621 124.381 118.700 0.100 0.000 2.399 290 N HA 0.109 4.850 4.740 0.001 0.000 0.259 290 N C 0.794 176.350 175.510 0.076 0.000 1.160 290 N CA 0.090 53.166 53.050 0.044 0.000 0.946 290 N CB 1.271 39.765 38.487 0.012 0.000 1.156 290 N HN 0.423 nan 8.380 nan 0.000 0.489 291 V N 3.809 123.703 119.914 -0.034 0.000 2.287 291 V HA -0.281 3.840 4.120 0.001 0.000 0.248 291 V C 2.172 178.271 176.094 0.008 0.000 1.053 291 V CA 2.323 64.554 62.300 -0.116 0.000 1.027 291 V CB -0.653 30.849 31.823 -0.535 0.000 0.646 291 V HN 0.848 nan 8.190 nan 0.000 0.447 292 E N -0.706 119.471 120.200 -0.038 0.000 2.333 292 E HA -0.242 4.109 4.350 0.001 0.000 0.198 292 E C 2.046 178.618 176.600 -0.046 0.000 1.007 292 E CA 1.633 58.016 56.400 -0.027 0.000 0.845 292 E CB -0.675 29.004 29.700 -0.034 0.000 0.766 292 E HN 0.623 nan 8.360 nan 0.000 0.507 293 C N 0.018 119.258 119.300 -0.100 0.000 2.419 293 C HA -0.023 4.438 4.460 0.001 0.000 0.283 293 C C 1.797 176.559 174.990 -0.380 0.000 1.373 293 C CA 0.431 59.285 59.018 -0.272 0.000 1.781 293 C CB -1.207 26.278 27.740 -0.424 0.000 1.886 293 C HN 0.465 nan 8.230 nan 0.000 0.520 294 F N -0.646 119.279 119.950 -0.042 0.000 2.480 294 F HA 0.253 4.781 4.527 0.001 0.000 0.280 294 F C 1.246 177.043 175.800 -0.005 0.000 1.002 294 F CA 0.381 58.368 58.000 -0.022 0.000 1.325 294 F CB 0.069 39.053 39.000 -0.027 0.000 1.134 294 F HN -0.056 nan 8.300 nan 0.000 0.646 295 R N 0.232 120.852 120.500 0.199 0.000 2.710 295 R HA 0.197 4.537 4.340 0.001 0.000 0.270 295 R C -1.726 174.628 176.300 0.090 0.000 1.021 295 R CA -0.787 55.396 56.100 0.139 0.000 0.889 295 R CB 1.491 31.903 30.300 0.187 0.000 1.243 295 R HN 0.016 nan 8.270 nan 0.000 0.464 296 D N 1.728 122.174 120.400 0.076 0.000 2.583 296 D HA -0.112 4.528 4.640 0.001 0.000 0.232 296 D C 1.182 177.536 176.300 0.089 0.000 1.128 296 D CA 0.059 54.095 54.000 0.061 0.000 0.859 296 D CB 0.839 41.671 40.800 0.053 0.000 1.169 296 D HN 0.400 nan 8.370 nan 0.000 0.481 297 L N 4.628 125.886 121.223 0.058 0.000 2.017 297 L HA -0.138 4.203 4.340 0.001 0.000 0.208 297 L C 1.591 178.544 176.870 0.139 0.000 1.073 297 L CA 1.718 56.603 54.840 0.074 0.000 0.745 297 L CB -0.825 41.248 42.059 0.024 0.000 0.894 297 L HN 0.547 nan 8.230 nan 0.000 0.432 298 N N -0.385 118.365 118.700 0.084 0.000 2.244 298 N HA -0.186 4.554 4.740 0.001 0.000 0.183 298 N C 1.790 177.339 175.510 0.065 0.000 1.016 298 N CA 1.217 54.306 53.050 0.064 0.000 0.866 298 N CB -0.066 38.440 38.487 0.031 0.000 0.980 298 N HN 0.541 nan 8.380 nan 0.000 0.430 299 E N -0.022 120.224 120.200 0.077 0.000 2.072 299 E HA -0.138 4.213 4.350 0.001 0.000 0.191 299 E C 1.699 178.346 176.600 0.078 0.000 0.985 299 E CA 0.528 56.965 56.400 0.061 0.000 0.801 299 E CB -0.063 29.674 29.700 0.062 0.000 0.750 299 E HN 0.274 nan 8.360 nan 0.000 0.452 300 F N 1.817 121.759 119.950 -0.014 0.000 2.102 300 F HA -0.169 4.359 4.527 0.001 0.000 0.298 300 F C 2.062 177.839 175.800 -0.038 0.000 1.105 300 F CA 1.477 59.463 58.000 -0.024 0.000 1.239 300 F CB 0.044 39.037 39.000 -0.012 0.000 0.991 300 F HN -0.178 nan 8.300 nan 0.000 0.474 301 K N 0.336 120.835 120.400 0.165 0.000 2.074 301 K HA -0.287 4.034 4.320 0.001 0.000 0.209 301 K C 2.086 178.610 176.600 -0.127 0.000 1.048 301 K CA 2.017 58.309 56.287 0.009 0.000 0.926 301 K CB -0.314 32.225 32.500 0.065 0.000 0.713 301 K HN 0.231 nan 8.250 nan 0.000 0.444 302 K N 1.438 121.785 120.400 -0.088 0.000 2.057 302 K HA -0.189 4.132 4.320 0.001 0.000 0.207 302 K C 1.690 178.202 176.600 -0.147 0.000 1.049 302 K CA 1.919 58.147 56.287 -0.097 0.000 0.931 302 K CB -0.207 32.260 32.500 -0.054 0.000 0.714 302 K HN 0.155 nan 8.250 nan 0.000 0.440 303 N N -0.660 117.921 118.700 -0.197 0.000 2.084 303 N HA -0.160 4.581 4.740 0.001 0.000 0.190 303 N C 1.564 176.903 175.510 -0.286 0.000 1.030 303 N CA 1.282 54.194 53.050 -0.230 0.000 0.849 303 N CB 0.093 38.428 38.487 -0.252 0.000 1.012 303 N HN 0.034 nan 8.380 nan 0.000 0.423 304 V N 0.562 120.223 119.914 -0.422 0.000 2.287 304 V HA -0.176 3.944 4.120 0.001 0.000 0.248 304 V C 2.416 178.384 176.094 -0.209 0.000 1.053 304 V CA 2.110 64.191 62.300 -0.366 0.000 1.027 304 V CB -1.218 30.338 31.823 -0.445 0.000 0.646 304 V HN 0.521 nan 8.190 nan 0.000 0.447 305 G N -0.401 108.286 108.800 -0.189 0.000 2.446 305 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 305 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 305 G C 1.272 176.106 174.900 -0.110 0.000 1.168 305 G CA 1.137 46.150 45.100 -0.145 0.000 0.771 305 G HN 0.492 nan 8.290 nan 0.000 0.551 306 D N 0.519 120.852 120.400 -0.112 0.000 2.133 306 D HA -0.097 4.543 4.640 0.001 0.000 0.195 306 D C 2.508 178.763 176.300 -0.076 0.000 0.997 306 D CA 0.588 54.536 54.000 -0.086 0.000 0.840 306 D CB -0.195 40.553 40.800 -0.086 0.000 0.947 306 D HN 0.381 nan 8.370 nan 0.000 0.452 307 I N 1.014 121.527 120.570 -0.095 0.000 2.142 307 I HA -0.278 3.893 4.170 0.001 0.000 0.240 307 I C 2.068 178.163 176.117 -0.037 0.000 1.078 307 I CA 0.859 62.115 61.300 -0.074 0.000 1.343 307 I CB -0.179 37.759 38.000 -0.103 0.000 1.046 307 I HN -0.057 nan 8.210 nan 0.000 0.405 308 N N 0.852 119.533 118.700 -0.031 0.000 2.069 308 N HA -0.179 4.562 4.740 0.001 0.000 0.191 308 N C 1.931 177.442 175.510 0.002 0.000 1.031 308 N CA 1.409 54.465 53.050 0.010 0.000 0.852 308 N CB -0.367 38.125 38.487 0.009 0.000 1.018 308 N HN 0.318 nan 8.380 nan 0.000 0.423 309 R N -0.075 120.411 120.500 -0.024 0.000 2.081 309 R HA -0.004 4.337 4.340 0.001 0.000 0.235 309 R C 2.090 178.381 176.300 -0.015 0.000 1.131 309 R CA 1.491 57.579 56.100 -0.021 0.000 0.960 309 R CB -0.470 29.810 30.300 -0.033 0.000 0.856 309 R HN 0.235 nan 8.270 nan 0.000 0.436 310 T N 1.662 116.204 114.554 -0.020 0.000 2.708 310 T HA -0.105 4.246 4.350 0.001 0.000 0.266 310 T C 1.899 176.595 174.700 -0.007 0.000 1.037 310 T CA 1.058 63.148 62.100 -0.017 0.000 1.146 310 T CB -0.175 68.679 68.868 -0.023 0.000 0.865 310 T HN 0.113 nan 8.240 nan 0.000 0.435 311 L N 0.383 121.606 121.223 -0.000 0.000 1.989 311 L HA -0.121 4.220 4.340 0.001 0.000 0.211 311 L C 2.920 179.798 176.870 0.013 0.000 1.071 311 L CA 1.527 56.374 54.840 0.012 0.000 0.749 311 L CB -0.460 41.617 42.059 0.030 0.000 0.890 311 L HN 0.156 nan 8.230 nan 0.000 0.431 312 R N -0.404 120.103 120.500 0.011 0.000 2.148 312 R HA -0.101 4.240 4.340 0.001 0.000 0.227 312 R C 1.707 178.002 176.300 -0.009 0.000 1.103 312 R CA 0.791 56.889 56.100 -0.003 0.000 0.983 312 R CB -0.298 29.999 30.300 -0.006 0.000 0.874 312 R HN 0.384 nan 8.270 nan 0.000 0.451 313 N N 0.797 119.494 118.700 -0.005 0.000 2.467 313 N HA -0.051 4.689 4.740 0.001 0.000 0.184 313 N C 0.172 175.681 175.510 -0.002 0.000 1.106 313 N CA 0.601 53.648 53.050 -0.005 0.000 0.892 313 N CB 0.189 38.672 38.487 -0.007 0.000 0.969 313 N HN 0.277 nan 8.380 nan 0.000 0.454 314 T N -1.056 113.498 114.554 0.001 0.000 2.828 314 T HA 0.129 4.480 4.350 0.001 0.000 0.290 314 T C 0.055 174.760 174.700 0.008 0.000 1.019 314 T CA -0.719 61.383 62.100 0.004 0.000 1.031 314 T CB 1.006 69.877 68.868 0.005 0.000 1.001 314 T HN -0.101 nan 8.240 nan 0.000 0.531 315 D N 1.593 121.999 120.400 0.010 0.000 2.487 315 D HA 0.151 4.792 4.640 0.001 0.000 0.243 315 D C 0.042 176.356 176.300 0.022 0.000 1.154 315 D CA 0.344 54.353 54.000 0.015 0.000 0.876 315 D CB 0.481 41.290 40.800 0.015 0.000 1.161 315 D HN 0.457 nan 8.370 nan 0.000 0.478 316 K N 1.622 122.040 120.400 0.029 0.000 2.234 316 K HA 0.223 4.543 4.320 0.001 0.000 0.282 316 K C -0.040 176.598 176.600 0.064 0.000 1.039 316 K CA -0.853 55.462 56.287 0.047 0.000 0.928 316 K CB 0.963 33.496 32.500 0.055 0.000 1.039 316 K HN 0.230 nan 8.250 nan 0.000 0.470 317 L N 6.228 127.498 121.223 0.078 0.000 2.540 317 L HA 0.070 4.410 4.340 0.001 0.000 0.276 317 L C -2.088 174.868 176.870 0.143 0.000 1.212 317 L CA -1.083 53.818 54.840 0.101 0.000 0.893 317 L CB -0.161 41.957 42.059 0.099 0.000 1.138 317 L HN 0.546 nan 8.230 nan 0.000 0.491 318 P HA 0.127 nan 4.420 nan 0.000 0.264 318 P C 0.621 177.965 177.300 0.074 0.000 1.183 318 P CA 0.951 64.093 63.100 0.071 0.000 0.763 318 P CB 0.569 32.296 31.700 0.046 0.000 0.807 319 G N 1.454 110.252 108.800 -0.002 0.000 2.213 319 G HA2 -0.139 3.822 3.960 0.001 0.000 0.226 319 G HA3 -0.139 3.822 3.960 0.001 0.000 0.226 319 G C -0.019 174.657 174.900 -0.374 0.000 0.992 319 G CA -0.368 44.636 45.100 -0.160 0.000 0.632 319 G HN 0.742 nan 8.290 nan 0.000 0.511 320 H N 0.039 119.134 119.070 0.040 0.000 2.609 320 H HA 0.402 4.958 4.556 0.001 0.000 0.344 320 H C 0.492 175.843 175.328 0.038 0.000 1.040 320 H CA -0.218 55.862 56.048 0.053 0.000 1.216 320 H CB 2.192 31.996 29.762 0.070 0.000 1.529 320 H HN 0.144 nan 8.280 nan 0.000 0.519 321 D N 2.201 122.677 120.400 0.126 0.000 2.149 321 D HA -0.059 4.582 4.640 0.001 0.000 0.201 321 D C 0.553 176.872 176.300 0.032 0.000 0.972 321 D CA 0.984 55.022 54.000 0.062 0.000 0.835 321 D CB 0.725 41.553 40.800 0.046 0.000 0.966 321 D HN 0.607 nan 8.370 nan 0.000 0.476 322 R N -0.974 119.540 120.500 0.025 0.000 2.739 322 R HA 0.527 4.867 4.340 0.001 0.000 0.271 322 R C -1.254 174.974 176.300 -0.119 0.000 1.010 322 R CA -0.825 55.208 56.100 -0.112 0.000 0.897 322 R CB 0.795 30.920 30.300 -0.291 0.000 1.236 322 R HN -0.104 nan 8.270 nan 0.000 0.466 323 I N 1.947 122.426 120.570 -0.151 0.000 2.412 323 I HA 0.383 4.554 4.170 0.001 0.000 0.296 323 I C -0.744 175.283 176.117 -0.149 0.000 0.987 323 I CA -0.983 60.289 61.300 -0.048 0.000 1.180 323 I CB 1.268 39.272 38.000 0.006 0.000 1.340 323 I HN 0.505 nan 8.210 nan 0.000 0.455 324 Y N 2.731 123.062 120.300 0.052 0.000 2.568 324 Y HA 0.592 5.143 4.550 0.001 0.000 0.327 324 Y C 0.752 176.700 175.900 0.080 0.000 1.163 324 Y CA -0.682 57.456 58.100 0.065 0.000 1.219 324 Y CB 1.812 40.299 38.460 0.045 0.000 1.308 324 Y HN 0.508 nan 8.280 nan 0.000 0.503 325 T N -1.658 113.063 114.554 0.279 0.000 2.930 325 T HA 0.757 5.108 4.350 0.001 0.000 0.290 325 T C -0.409 174.393 174.700 0.170 0.000 1.052 325 T CA -1.142 61.092 62.100 0.224 0.000 1.017 325 T CB 1.300 70.313 68.868 0.242 0.000 1.137 325 T HN 0.886 nan 8.240 nan 0.000 0.511 326 A N 0.230 123.070 122.820 0.034 0.000 2.573 326 A HA 0.467 4.787 4.320 0.001 0.000 0.250 326 A C 1.677 179.220 177.584 -0.067 0.000 1.049 326 A CA 0.580 52.522 52.037 -0.159 0.000 0.767 326 A CB -1.629 16.917 19.000 -0.756 0.000 0.965 326 A HN 2.452 nan 8.150 nan 0.000 0.514 327 G N 1.672 110.451 108.800 -0.035 0.000 2.175 327 G HA2 -0.287 3.673 3.960 0.001 0.000 0.244 327 G HA3 -0.287 3.673 3.960 0.001 0.000 0.244 327 G C 0.806 175.615 174.900 -0.152 0.000 0.982 327 G CA 0.886 45.978 45.100 -0.013 0.000 0.641 327 G HN 0.897 nan 8.290 nan 0.000 0.527 328 E N 0.352 120.454 120.200 -0.164 0.000 2.028 328 E HA 0.019 4.370 4.350 0.001 0.000 0.190 328 E C 2.356 178.832 176.600 -0.207 0.000 0.984 328 E CA 1.207 57.337 56.400 -0.451 0.000 0.800 328 E CB -0.130 29.580 29.700 0.017 0.000 0.758 328 E HN 0.474 nan 8.360 nan 0.000 0.448 329 K N 0.260 120.635 120.400 -0.043 0.000 2.113 329 K HA -0.214 4.106 4.320 0.001 0.000 0.208 329 K C 2.018 178.568 176.600 -0.083 0.000 1.047 329 K CA 1.873 58.121 56.287 -0.065 0.000 0.928 329 K CB 0.020 32.418 32.500 -0.170 0.000 0.716 329 K HN 0.078 nan 8.250 nan 0.000 0.446 330 E N -0.828 119.316 120.200 -0.093 0.000 2.107 330 E HA -0.159 4.192 4.350 0.001 0.000 0.191 330 E C 1.594 178.155 176.600 -0.065 0.000 0.982 330 E CA 0.835 57.193 56.400 -0.069 0.000 0.809 330 E CB -0.183 29.487 29.700 -0.051 0.000 0.756 330 E HN 0.355 nan 8.360 nan 0.000 0.459 331 Y N 1.671 121.820 120.300 -0.251 0.000 2.163 331 Y HA -0.168 4.383 4.550 0.001 0.000 0.288 331 Y C 1.784 177.589 175.900 -0.159 0.000 1.136 331 Y CA 1.768 59.725 58.100 -0.239 0.000 1.147 331 Y CB -0.011 38.147 38.460 -0.503 0.000 0.987 331 Y HN -0.005 nan 8.280 nan 0.000 0.509 332 E N -0.711 119.337 120.200 -0.254 0.000 2.110 332 E HA -0.166 4.185 4.350 0.001 0.000 0.193 332 E C 2.041 178.525 176.600 -0.194 0.000 0.988 332 E CA 1.710 57.960 56.400 -0.250 0.000 0.804 332 E CB -0.143 29.526 29.700 -0.052 0.000 0.745 332 E HN 0.483 nan 8.360 nan 0.000 0.458 333 T N 0.808 115.283 114.554 -0.132 0.000 2.777 333 T HA -0.194 4.157 4.350 0.001 0.000 0.266 333 T C 1.817 176.443 174.700 -0.123 0.000 1.040 333 T CA 1.434 63.478 62.100 -0.092 0.000 1.141 333 T CB -0.174 68.658 68.868 -0.059 0.000 0.868 333 T HN 0.272 nan 8.240 nan 0.000 0.444 334 E N 0.465 120.570 120.200 -0.159 0.000 2.110 334 E HA -0.200 4.150 4.350 0.001 0.000 0.193 334 E C 2.295 178.764 176.600 -0.217 0.000 0.988 334 E CA 0.925 57.232 56.400 -0.155 0.000 0.804 334 E CB 0.046 29.674 29.700 -0.120 0.000 0.745 334 E HN 0.320 nan 8.360 nan 0.000 0.458 335 Q N 0.647 120.241 119.800 -0.343 0.000 2.079 335 Q HA -0.164 4.177 4.340 0.001 0.000 0.200 335 Q C 2.048 177.882 176.000 -0.277 0.000 0.974 335 Q CA 1.327 56.920 55.803 -0.349 0.000 0.840 335 Q CB -0.350 28.100 28.738 -0.481 0.000 0.898 335 Q HN 0.273 nan 8.270 nan 0.000 0.430 336 K N 0.861 121.141 120.400 -0.199 0.000 2.009 336 K HA -0.141 4.180 4.320 0.001 0.000 0.210 336 K C 2.078 178.607 176.600 -0.119 0.000 1.049 336 K CA 1.317 57.543 56.287 -0.102 0.000 0.929 336 K CB 0.039 32.550 32.500 0.019 0.000 0.714 336 K HN 0.032 nan 8.250 nan 0.000 0.440 337 R N -0.105 120.342 120.500 -0.088 0.000 2.148 337 R HA -0.034 4.307 4.340 0.001 0.000 0.223 337 R C 2.488 178.729 176.300 -0.098 0.000 1.088 337 R CA 0.807 56.874 56.100 -0.054 0.000 0.985 337 R CB -0.157 30.120 30.300 -0.038 0.000 0.880 337 R HN 0.212 nan 8.270 nan 0.000 0.451 338 R N 1.846 122.257 120.500 -0.149 0.000 2.105 338 R HA -0.166 4.174 4.340 0.001 0.000 0.239 338 R C 1.955 178.141 176.300 -0.190 0.000 1.135 338 R CA 1.962 57.972 56.100 -0.150 0.000 0.967 338 R CB 0.123 30.328 30.300 -0.158 0.000 0.861 338 R HN 0.199 nan 8.270 nan 0.000 0.442 339 K N -2.063 118.133 120.400 -0.341 0.000 2.313 339 K HA 0.035 4.356 4.320 0.001 0.000 0.197 339 K C 0.999 177.400 176.600 -0.331 0.000 1.061 339 K CA 0.474 56.494 56.287 -0.445 0.000 0.980 339 K CB 0.223 32.295 32.500 -0.712 0.000 0.888 339 K HN 0.082 nan 8.250 nan 0.000 0.502 340 F N 1.703 121.631 119.950 -0.036 0.000 2.721 340 F HA 0.359 4.887 4.527 0.001 0.000 0.301 340 F C 1.168 176.946 175.800 -0.035 0.000 1.096 340 F CA -0.079 57.900 58.000 -0.034 0.000 1.308 340 F CB 0.395 39.374 39.000 -0.036 0.000 1.086 340 F HN 0.336 nan 8.300 nan 0.000 0.587 341 G N 0.666 109.522 108.800 0.094 0.000 2.760 341 G HA2 -0.147 3.813 3.960 0.001 0.000 0.246 341 G HA3 -0.147 3.813 3.960 0.001 0.000 0.246 341 G C -1.431 173.492 174.900 0.038 0.000 1.359 341 G CA -0.561 44.566 45.100 0.046 0.000 0.861 341 G HN 0.198 nan 8.290 nan 0.000 0.541 342 D N 0.192 120.598 120.400 0.011 0.000 2.502 342 D HA 0.483 5.123 4.640 0.001 0.000 0.249 342 D C -0.747 175.543 176.300 -0.016 0.000 1.092 342 D CA -0.561 53.440 54.000 0.001 0.000 0.839 342 D CB 1.007 41.804 40.800 -0.005 0.000 1.264 342 D HN 0.283 nan 8.370 nan 0.000 0.511 343 D N 4.161 124.551 120.400 -0.016 0.000 2.374 343 D HA 0.154 4.795 4.640 0.001 0.000 0.240 343 D C 0.085 176.365 176.300 -0.033 0.000 1.229 343 D CA -0.038 53.941 54.000 -0.034 0.000 0.895 343 D CB 0.779 41.560 40.800 -0.031 0.000 1.046 343 D HN 0.352 nan 8.370 nan 0.000 0.498 344 L N 3.702 124.896 121.223 -0.048 0.000 2.312 344 L HA 0.329 4.670 4.340 0.001 0.000 0.281 344 L C -2.066 174.779 176.870 -0.041 0.000 1.070 344 L CA -1.916 52.903 54.840 -0.035 0.000 0.805 344 L CB 0.933 42.971 42.059 -0.034 0.000 1.174 344 L HN -0.046 nan 8.230 nan 0.000 0.434 345 P HA -0.028 nan 4.420 nan 0.000 0.270 345 P C 0.584 177.870 177.300 -0.023 0.000 1.227 345 P CA -0.259 62.830 63.100 -0.019 0.000 0.788 345 P CB 0.716 32.416 31.700 0.000 0.000 0.926 346 L N 2.748 123.956 121.223 -0.024 0.000 2.083 346 L HA -0.144 4.196 4.340 0.001 0.000 0.209 346 L C 2.312 179.180 176.870 -0.004 0.000 1.083 346 L CA 1.545 56.371 54.840 -0.024 0.000 0.752 346 L CB -0.796 41.249 42.059 -0.023 0.000 0.899 346 L HN 0.158 nan 8.230 nan 0.000 0.433 347 V N -1.010 118.909 119.914 0.007 0.000 2.332 347 V HA -0.345 3.776 4.120 0.001 0.000 0.248 347 V C 2.327 178.443 176.094 0.036 0.000 1.055 347 V CA 2.657 64.970 62.300 0.021 0.000 1.038 347 V CB -0.335 31.504 31.823 0.026 0.000 0.651 347 V HN 0.654 nan 8.190 nan 0.000 0.450 348 T N 0.858 115.435 114.554 0.038 0.000 2.737 348 T HA -0.068 4.283 4.350 0.001 0.000 0.265 348 T C 1.891 176.627 174.700 0.061 0.000 1.038 348 T CA 1.625 63.762 62.100 0.062 0.000 1.144 348 T CB -0.243 68.659 68.868 0.057 0.000 0.866 348 T HN 0.330 nan 8.240 nan 0.000 0.434 349 I N 2.635 123.223 120.570 0.030 0.000 2.151 349 I HA -0.183 3.988 4.170 0.001 0.000 0.243 349 I C 2.158 178.320 176.117 0.076 0.000 1.080 349 I CA 1.417 62.745 61.300 0.047 0.000 1.339 349 I CB -1.270 36.710 38.000 -0.034 0.000 1.039 349 I HN 0.259 nan 8.210 nan 0.000 0.409 350 N N 0.807 119.533 118.700 0.043 0.000 2.188 350 N HA -0.161 4.580 4.740 0.001 0.000 0.184 350 N C 1.768 177.292 175.510 0.024 0.000 1.018 350 N CA 0.996 54.064 53.050 0.030 0.000 0.858 350 N CB -0.233 38.263 38.487 0.015 0.000 0.989 350 N HN 0.491 nan 8.380 nan 0.000 0.426 351 E N 0.570 120.800 120.200 0.049 0.000 2.085 351 E HA -0.114 4.237 4.350 0.001 0.000 0.194 351 E C 1.960 178.631 176.600 0.118 0.000 0.994 351 E CA 1.026 57.470 56.400 0.074 0.000 0.801 351 E CB -0.079 29.691 29.700 0.117 0.000 0.743 351 E HN 0.346 nan 8.360 nan 0.000 0.453 352 M N 0.432 120.103 119.600 0.118 0.000 2.086 352 M HA -0.174 4.307 4.480 0.001 0.000 0.261 352 M C 2.214 178.527 176.300 0.022 0.000 1.067 352 M CA 1.470 56.811 55.300 0.069 0.000 1.116 352 M CB -0.166 32.308 32.600 -0.209 0.000 1.348 352 M HN -0.075 nan 8.290 nan 0.000 0.407 353 K N 0.143 120.534 120.400 -0.015 0.000 2.044 353 K HA -0.231 4.090 4.320 0.001 0.000 0.210 353 K C 1.959 178.522 176.600 -0.061 0.000 1.049 353 K CA 1.695 57.960 56.287 -0.037 0.000 0.927 353 K CB -0.231 32.269 32.500 -0.001 0.000 0.713 353 K HN 0.356 nan 8.250 nan 0.000 0.443 354 E N 0.784 120.914 120.200 -0.117 0.000 2.058 354 E HA -0.204 4.146 4.350 0.001 0.000 0.194 354 E C 1.998 178.325 176.600 -0.455 0.000 0.997 354 E CA 1.126 57.307 56.400 -0.365 0.000 0.801 354 E CB -0.005 29.456 29.700 -0.399 0.000 0.746 354 E HN 0.214 nan 8.360 nan 0.000 0.450 355 L N 0.239 121.425 121.223 -0.063 0.000 2.046 355 L HA -0.182 4.159 4.340 0.001 0.000 0.208 355 L C 2.773 179.836 176.870 0.322 0.000 1.077 355 L CA 1.145 56.126 54.840 0.233 0.000 0.747 355 L CB -0.569 41.784 42.059 0.491 0.000 0.896 355 L HN 0.141 nan 8.230 nan 0.000 0.432 356 S N -0.803 115.110 115.700 0.354 0.000 2.365 356 S HA -0.269 4.202 4.470 0.001 0.000 0.225 356 S C 2.322 177.004 174.600 0.136 0.000 1.039 356 S CA 2.004 60.381 58.200 0.296 0.000 1.033 356 S CB -0.247 63.048 63.200 0.158 0.000 0.887 356 S HN 0.412 nan 8.310 nan 0.000 0.447 357 S N -0.097 115.625 115.700 0.037 0.000 2.348 357 S HA -0.047 4.424 4.470 0.001 0.000 0.221 357 S C 1.649 176.313 174.600 0.107 0.000 1.033 357 S CA 1.447 59.666 58.200 0.031 0.000 1.010 357 S CB -0.650 62.528 63.200 -0.037 0.000 0.891 357 S HN 0.592 nan 8.310 nan 0.000 0.442 358 F N 0.420 120.254 119.950 -0.194 0.000 2.126 358 F HA -0.012 4.515 4.527 0.001 0.000 0.299 358 F C 1.712 177.168 175.800 -0.574 0.000 1.096 358 F CA 0.818 58.519 58.000 -0.497 0.000 1.255 358 F CB -1.178 37.284 39.000 -0.897 0.000 0.997 358 F HN 0.341 nan 8.300 nan 0.000 0.479 359 Y N -1.159 119.276 120.300 0.225 0.000 2.507 359 Y HA 0.203 4.753 4.550 0.001 0.000 0.254 359 Y C 0.737 176.677 175.900 0.067 0.000 1.171 359 Y CA -0.632 57.534 58.100 0.110 0.000 1.238 359 Y CB -0.850 37.650 38.460 0.067 0.000 1.148 359 Y HN 0.042 nan 8.280 nan 0.000 0.525 360 N N 0.657 119.449 118.700 0.154 0.000 2.714 360 N HA -0.170 4.570 4.740 0.001 0.000 0.253 360 N C -1.673 173.905 175.510 0.113 0.000 1.024 360 N CA 0.369 53.484 53.050 0.109 0.000 0.726 360 N CB -1.050 37.483 38.487 0.077 0.000 0.908 360 N HN 0.033 nan 8.380 nan 0.000 0.542 361 V N 1.756 121.761 119.914 0.150 0.000 2.334 361 V HA 0.448 4.569 4.120 0.001 0.000 0.281 361 V C -1.844 174.353 176.094 0.173 0.000 1.016 361 V CA -1.453 60.934 62.300 0.145 0.000 0.832 361 V CB 1.592 33.483 31.823 0.113 0.000 0.999 361 V HN 0.195 nan 8.190 nan 0.000 0.439 362 P HA 0.258 nan 4.420 nan 0.000 0.268 362 P C -0.835 176.466 177.300 0.001 0.000 1.205 362 P CA -0.184 62.940 63.100 0.041 0.000 0.771 362 P CB 0.703 32.418 31.700 0.026 0.000 0.858 363 L N 5.028 126.166 121.223 -0.142 0.000 2.388 363 L HA 0.502 4.843 4.340 0.001 0.000 0.264 363 L C -1.859 174.781 176.870 -0.383 0.000 0.998 363 L CA -2.159 52.446 54.840 -0.391 0.000 0.817 363 L CB 1.653 43.288 42.059 -0.707 0.000 1.338 363 L HN 0.307 nan 8.230 nan 0.000 0.414 364 P HA 0.162 nan 4.420 nan 0.000 0.255 364 P C -0.968 176.344 177.300 0.020 0.000 1.357 364 P CA 0.392 63.425 63.100 -0.111 0.000 0.839 364 P CB -0.295 31.428 31.700 0.040 0.000 1.356 365 F N 0.000 119.925 119.950 -0.041 0.000 2.286 365 F HA 0.000 4.528 4.527 0.001 0.000 0.279 365 F CA 0.000 57.976 58.000 -0.041 0.000 1.383 365 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 365 F HN 0.000 nan 8.300 nan 0.000 0.574