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 1k0u_1_D DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.305 176.300 0.008 0.000 2.045 2 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 2 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 3 K N 0.086 120.498 120.400 0.021 0.000 2.976 3 K HA 0.531 4.851 4.320 0.000 0.000 0.335 3 K C -0.434 176.262 176.600 0.161 0.000 0.990 3 K CA -0.483 55.867 56.287 0.105 0.000 1.231 3 K CB -0.531 32.081 32.500 0.186 0.000 1.331 3 K HN 0.325 nan 8.250 nan 0.000 0.556 4 L N 1.194 122.546 121.223 0.215 0.000 2.654 4 L HA -0.065 4.275 4.340 0.000 0.000 0.309 4 L C -1.644 175.330 176.870 0.173 0.000 1.267 4 L CA -0.202 54.729 54.840 0.151 0.000 0.866 4 L CB -1.063 41.086 42.059 0.150 0.000 1.108 4 L HN 0.484 nan 8.230 nan 0.000 0.516 5 P HA -0.142 nan 4.420 nan 0.000 0.217 5 P C -0.328 176.967 177.300 -0.009 0.000 1.148 5 P CA 1.985 65.113 63.100 0.046 0.000 0.828 5 P CB -0.146 31.575 31.700 0.036 0.000 0.783 6 Y N -2.781 117.339 120.300 -0.300 0.000 2.960 6 Y HA 0.627 5.178 4.550 0.001 0.000 0.361 6 Y C -1.746 173.896 175.900 -0.429 0.000 1.318 6 Y CA -2.031 55.471 58.100 -0.997 0.000 1.103 6 Y CB 0.244 38.336 38.460 -0.613 0.000 1.650 6 Y HN -0.186 nan 8.280 nan 0.000 0.436 7 K N 0.731 121.080 120.400 -0.084 0.000 2.575 7 K HA 0.690 5.010 4.320 0.000 0.000 0.255 7 K C -1.890 174.919 176.600 0.349 0.000 0.953 7 K CA -0.118 56.281 56.287 0.187 0.000 0.840 7 K CB 2.006 34.720 32.500 0.357 0.000 1.303 7 K HN 1.550 nan 8.250 nan 0.000 0.438 8 V N -1.070 119.019 119.914 0.292 0.000 3.181 8 V HA 0.867 4.987 4.120 0.000 0.000 0.307 8 V C 0.840 177.018 176.094 0.141 0.000 1.310 8 V CA -0.286 62.183 62.300 0.282 0.000 1.067 8 V CB 1.380 33.335 31.823 0.219 0.000 1.081 8 V HN 0.866 nan 8.190 nan 0.000 0.453 9 A N 0.087 123.019 122.820 0.186 0.000 1.858 9 A HA 0.134 4.454 4.320 0.000 0.000 0.216 9 A C 0.885 178.509 177.584 0.067 0.000 1.190 9 A CA 2.333 54.426 52.037 0.092 0.000 0.617 9 A CB -0.551 18.568 19.000 0.197 0.000 0.827 9 A HN 1.210 nan 8.150 nan 0.000 0.443 10 D N -2.508 117.955 120.400 0.106 0.000 2.591 10 D HA 0.258 4.898 4.640 0.000 0.000 0.222 10 D C -0.017 176.341 176.300 0.098 0.000 1.360 10 D CA -0.536 53.520 54.000 0.093 0.000 0.967 10 D CB 0.719 41.578 40.800 0.099 0.000 1.456 10 D HN 0.006 nan 8.370 nan 0.000 0.588 11 I N 2.608 123.232 120.570 0.091 0.000 2.756 11 I HA 0.108 4.279 4.170 0.000 0.000 0.262 11 I C 1.885 178.039 176.117 0.061 0.000 1.225 11 I CA 1.206 62.545 61.300 0.064 0.000 1.472 11 I CB 0.340 38.393 38.000 0.088 0.000 1.094 11 I HN 0.543 nan 8.210 nan 0.000 0.454 12 G N -0.150 108.696 108.800 0.077 0.000 3.061 12 G HA2 -0.031 3.929 3.960 0.000 0.000 0.208 12 G HA3 -0.031 3.929 3.960 0.000 0.000 0.208 12 G C 1.045 176.017 174.900 0.121 0.000 1.175 12 G CA -0.024 45.124 45.100 0.080 0.000 0.812 12 G HN 0.285 nan 8.290 nan 0.000 0.523 13 L N 0.219 121.529 121.223 0.145 0.000 2.640 13 L HA 0.458 4.798 4.340 0.000 0.000 0.230 13 L C 2.545 179.535 176.870 0.200 0.000 1.123 13 L CA 0.288 55.273 54.840 0.242 0.000 0.900 13 L CB 0.048 42.263 42.059 0.259 0.000 1.146 13 L HN 0.187 nan 8.230 nan 0.000 0.484 14 A N -0.121 122.758 122.820 0.098 0.000 1.873 14 A HA -0.106 4.215 4.320 0.000 0.000 0.215 14 A C 2.483 180.102 177.584 0.057 0.000 1.186 14 A CA 1.549 53.602 52.037 0.027 0.000 0.616 14 A CB -0.624 18.365 19.000 -0.018 0.000 0.823 14 A HN 0.344 nan 8.150 nan 0.000 0.442 15 A N -1.432 121.447 122.820 0.099 0.000 1.948 15 A HA -0.232 4.089 4.320 0.000 0.000 0.220 15 A C 1.974 179.675 177.584 0.196 0.000 1.177 15 A CA 1.929 54.034 52.037 0.112 0.000 0.636 15 A CB -0.810 18.252 19.000 0.105 0.000 0.815 15 A HN 0.916 nan 8.150 nan 0.000 0.449 16 W N 0.499 121.824 121.300 0.041 0.000 2.444 16 W HA 0.088 4.748 4.660 0.000 0.000 0.308 16 W C 2.212 178.768 176.519 0.062 0.000 1.183 16 W CA 1.217 58.607 57.345 0.076 0.000 1.340 16 W CB -1.036 28.499 29.460 0.124 0.000 1.138 16 W HN 0.227 nan 8.180 nan 0.000 0.510 17 G N 0.845 109.582 108.800 -0.106 0.000 2.505 17 G HA2 -0.387 3.573 3.960 0.000 0.000 0.220 17 G HA3 -0.387 3.573 3.960 0.000 0.000 0.220 17 G C 1.597 176.315 174.900 -0.303 0.000 1.145 17 G CA 1.517 46.313 45.100 -0.507 0.000 0.761 17 G HN 0.257 nan 8.290 nan 0.000 0.571 18 R N 0.723 121.151 120.500 -0.120 0.000 2.120 18 R HA 0.041 4.381 4.340 0.000 0.000 0.234 18 R C 2.325 178.602 176.300 -0.038 0.000 1.123 18 R CA 1.569 57.623 56.100 -0.077 0.000 0.975 18 R CB -0.423 29.859 30.300 -0.030 0.000 0.866 18 R HN 0.355 nan 8.270 nan 0.000 0.446 19 K N -0.610 119.804 120.400 0.024 0.000 2.057 19 K HA 0.053 4.373 4.320 0.000 0.000 0.206 19 K C 1.958 178.578 176.600 0.034 0.000 1.050 19 K CA 1.370 57.704 56.287 0.078 0.000 0.935 19 K CB -0.187 32.440 32.500 0.212 0.000 0.715 19 K HN 0.257 nan 8.250 nan 0.000 0.439 20 A N 0.642 123.429 122.820 -0.055 0.000 1.902 20 A HA -0.150 4.170 4.320 0.000 0.000 0.217 20 A C 2.001 179.525 177.584 -0.100 0.000 1.181 20 A CA 1.295 53.271 52.037 -0.103 0.000 0.623 20 A CB -0.539 18.261 19.000 -0.333 0.000 0.818 20 A HN 0.135 nan 8.150 nan 0.000 0.443 21 L N 0.125 121.262 121.223 -0.143 0.000 2.046 21 L HA -0.178 4.163 4.340 0.000 0.000 0.208 21 L C 1.985 178.827 176.870 -0.046 0.000 1.077 21 L CA 2.045 56.822 54.840 -0.105 0.000 0.747 21 L CB -0.663 41.321 42.059 -0.126 0.000 0.896 21 L HN 0.322 nan 8.230 nan 0.000 0.432 22 D N -0.522 119.861 120.400 -0.029 0.000 2.104 22 D HA -0.191 4.449 4.640 0.000 0.000 0.194 22 D C 2.351 178.659 176.300 0.013 0.000 0.994 22 D CA 1.466 55.464 54.000 -0.003 0.000 0.830 22 D CB -0.080 40.725 40.800 0.010 0.000 0.959 22 D HN 0.319 nan 8.370 nan 0.000 0.452 23 I N 0.660 121.243 120.570 0.022 0.000 2.353 23 I HA -0.164 4.006 4.170 0.000 0.000 0.248 23 I C 2.401 178.543 176.117 0.040 0.000 1.119 23 I CA 0.638 61.961 61.300 0.037 0.000 1.417 23 I CB -0.131 37.901 38.000 0.054 0.000 1.078 23 I HN -0.085 nan 8.210 nan 0.000 0.421 24 A N 0.726 123.563 122.820 0.028 0.000 1.902 24 A HA -0.218 4.102 4.320 0.000 0.000 0.217 24 A C 2.185 179.801 177.584 0.052 0.000 1.181 24 A CA 1.574 53.636 52.037 0.041 0.000 0.623 24 A CB -0.552 18.458 19.000 0.016 0.000 0.818 24 A HN 0.414 nan 8.150 nan 0.000 0.443 25 E N -0.308 119.910 120.200 0.030 0.000 2.070 25 E HA -0.226 4.125 4.350 0.000 0.000 0.197 25 E C 1.796 178.424 176.600 0.047 0.000 1.004 25 E CA 1.205 57.624 56.400 0.032 0.000 0.805 25 E CB -0.335 29.371 29.700 0.010 0.000 0.744 25 E HN 0.711 nan 8.360 nan 0.000 0.451 26 N N 0.445 119.171 118.700 0.045 0.000 2.585 26 N HA -0.148 4.593 4.740 0.000 0.000 0.188 26 N C 1.115 176.676 175.510 0.085 0.000 1.102 26 N CA 0.486 53.566 53.050 0.050 0.000 0.920 26 N CB 0.247 38.757 38.487 0.038 0.000 0.963 26 N HN 0.152 nan 8.380 nan 0.000 0.447 27 E N -0.226 120.043 120.200 0.115 0.000 2.498 27 E HA 0.134 4.484 4.350 0.000 0.000 0.203 27 E C -0.247 176.519 176.600 0.278 0.000 1.013 27 E CA 0.059 56.578 56.400 0.200 0.000 0.927 27 E CB 0.551 30.355 29.700 0.174 0.000 1.012 27 E HN 0.402 nan 8.360 nan 0.000 0.482 28 M N 0.926 120.627 119.600 0.169 0.000 2.634 28 M HA 0.250 4.730 4.480 0.000 0.000 0.211 28 M C -2.200 174.132 176.300 0.053 0.000 1.019 28 M CA -1.694 53.691 55.300 0.141 0.000 0.834 28 M CB 1.274 33.945 32.600 0.119 0.000 1.376 28 M HN -0.258 nan 8.290 nan 0.000 0.465 29 P HA -0.123 nan 4.420 nan 0.000 0.219 29 P C 1.511 178.612 177.300 -0.332 0.000 1.146 29 P CA 1.334 64.327 63.100 -0.179 0.000 0.808 29 P CB 0.168 31.755 31.700 -0.190 0.000 0.779 30 G N -0.085 108.427 108.800 -0.480 0.000 2.434 30 G HA2 -0.197 3.763 3.960 0.000 0.000 0.214 30 G HA3 -0.197 3.763 3.960 0.000 0.000 0.214 30 G C 1.492 176.362 174.900 -0.049 0.000 1.202 30 G CA 0.447 45.389 45.100 -0.265 0.000 0.788 30 G HN 0.215 nan 8.290 nan 0.000 0.539 31 L N 0.040 121.281 121.223 0.030 0.000 2.017 31 L HA -0.087 4.253 4.340 0.000 0.000 0.208 31 L C 3.059 179.936 176.870 0.012 0.000 1.073 31 L CA 0.808 55.679 54.840 0.052 0.000 0.745 31 L CB -0.366 41.745 42.059 0.086 0.000 0.894 31 L HN 0.150 nan 8.230 nan 0.000 0.432 32 M N -0.812 118.782 119.600 -0.009 0.000 2.213 32 M HA -0.182 4.299 4.480 0.000 0.000 0.263 32 M C 2.289 178.562 176.300 -0.046 0.000 1.062 32 M CA 1.466 56.753 55.300 -0.021 0.000 1.105 32 M CB -1.274 31.314 32.600 -0.020 0.000 1.385 32 M HN 0.078 nan 8.290 nan 0.000 0.417 33 R N 0.241 120.697 120.500 -0.072 0.000 2.090 33 R HA 0.047 4.387 4.340 0.000 0.000 0.228 33 R C 1.954 178.182 176.300 -0.119 0.000 1.110 33 R CA 1.156 57.195 56.100 -0.101 0.000 0.973 33 R CB -0.383 29.842 30.300 -0.125 0.000 0.869 33 R HN 0.237 nan 8.270 nan 0.000 0.440 34 M N -0.205 119.360 119.600 -0.059 0.000 2.296 34 M HA -0.045 4.435 4.480 0.000 0.000 0.265 34 M C 1.902 178.203 176.300 0.001 0.000 1.064 34 M CA 1.313 56.607 55.300 -0.009 0.000 1.109 34 M CB -0.644 32.040 32.600 0.140 0.000 1.396 34 M HN 0.076 nan 8.290 nan 0.000 0.430 35 R N 0.581 121.076 120.500 -0.008 0.000 2.061 35 R HA -0.115 4.226 4.340 0.000 0.000 0.230 35 R C 2.175 178.460 176.300 -0.026 0.000 1.140 35 R CA 1.518 57.622 56.100 0.007 0.000 0.940 35 R CB -0.222 30.077 30.300 -0.002 0.000 0.839 35 R HN 0.500 nan 8.270 nan 0.000 0.429 36 E N 0.924 121.085 120.200 -0.064 0.000 2.070 36 E HA -0.243 4.107 4.350 0.000 0.000 0.197 36 E C 1.946 178.481 176.600 -0.107 0.000 1.004 36 E CA 1.813 58.170 56.400 -0.072 0.000 0.805 36 E CB -0.240 29.413 29.700 -0.077 0.000 0.744 36 E HN 0.467 nan 8.360 nan 0.000 0.451 37 M N -1.166 118.291 119.600 -0.238 0.000 2.595 37 M HA 0.091 4.571 4.480 0.000 0.000 0.248 37 M C 0.579 176.716 176.300 -0.271 0.000 1.119 37 M CA 1.076 56.169 55.300 -0.345 0.000 1.079 37 M CB 0.218 32.469 32.600 -0.581 0.000 1.472 37 M HN -0.001 nan 8.290 nan 0.000 0.501 38 Y N -0.495 119.814 120.300 0.014 0.000 2.563 38 Y HA 0.393 4.944 4.550 0.001 0.000 0.250 38 Y C 2.370 178.278 175.900 0.013 0.000 1.126 38 Y CA -0.829 57.282 58.100 0.018 0.000 1.231 38 Y CB -0.206 38.268 38.460 0.022 0.000 1.288 38 Y HN 0.161 nan 8.280 nan 0.000 0.537 39 S N 0.459 116.237 115.700 0.130 0.000 2.359 39 S HA -0.211 4.259 4.470 0.000 0.000 0.224 39 S C 2.275 176.918 174.600 0.072 0.000 1.035 39 S CA 1.687 59.934 58.200 0.078 0.000 1.018 39 S CB -0.162 63.061 63.200 0.038 0.000 0.876 39 S HN 0.519 nan 8.310 nan 0.000 0.448 40 A N 0.799 123.662 122.820 0.071 0.000 1.843 40 A HA 0.021 4.341 4.320 0.000 0.000 0.213 40 A C 2.286 179.915 177.584 0.075 0.000 1.202 40 A CA 1.667 53.740 52.037 0.060 0.000 0.607 40 A CB -1.126 17.903 19.000 0.048 0.000 0.847 40 A HN 0.530 nan 8.150 nan 0.000 0.445 41 S N 0.497 116.263 115.700 0.109 0.000 2.380 41 S HA -0.198 4.272 4.470 0.000 0.000 0.229 41 S C 0.655 175.300 174.600 0.074 0.000 1.043 41 S CA 1.355 59.620 58.200 0.108 0.000 1.038 41 S CB -0.452 62.859 63.200 0.185 0.000 0.872 41 S HN 0.540 nan 8.310 nan 0.000 0.456 42 K N 0.068 120.517 120.400 0.082 0.000 3.278 42 K HA -0.136 4.184 4.320 0.000 0.000 0.270 42 K C -2.221 174.397 176.600 0.030 0.000 0.955 42 K CA 0.853 57.171 56.287 0.051 0.000 0.723 42 K CB -1.680 30.847 32.500 0.046 0.000 1.382 42 K HN 0.424 nan 8.250 nan 0.000 0.461 43 P HA -0.150 nan 4.420 nan 0.000 0.223 43 P C 1.197 178.552 177.300 0.092 0.000 1.144 43 P CA 0.936 64.016 63.100 -0.033 0.000 0.783 43 P CB 0.152 31.729 31.700 -0.206 0.000 0.771 44 L N -1.032 120.216 121.223 0.042 0.000 2.591 44 L HA 0.084 4.424 4.340 0.000 0.000 0.228 44 L C 1.223 178.087 176.870 -0.010 0.000 1.133 44 L CA -0.339 54.492 54.840 -0.015 0.000 0.880 44 L CB -0.516 41.467 42.059 -0.127 0.000 1.033 44 L HN -0.068 nan 8.230 nan 0.000 0.450 45 K N 1.108 121.562 120.400 0.090 0.000 2.550 45 K HA 0.053 4.373 4.320 0.000 0.000 0.280 45 K C 1.086 177.810 176.600 0.206 0.000 0.987 45 K CA 1.242 57.587 56.287 0.097 0.000 1.048 45 K CB 0.214 32.768 32.500 0.090 0.000 0.879 45 K HN 0.195 nan 8.250 nan 0.000 0.491 46 G N 1.498 110.367 108.800 0.114 0.000 2.199 46 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 46 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 46 G C 0.220 175.158 174.900 0.063 0.000 0.982 46 G CA 0.145 45.358 45.100 0.188 0.000 0.632 46 G HN 1.079 nan 8.290 nan 0.000 0.529 47 A N 0.081 122.669 122.820 -0.386 0.000 2.316 47 A HA 0.813 5.133 4.320 0.000 0.000 0.284 47 A C 0.581 177.779 177.584 -0.644 0.000 1.115 47 A CA -0.247 51.119 52.037 -1.119 0.000 0.812 47 A CB 0.526 18.533 19.000 -1.655 0.000 1.064 47 A HN 0.414 nan 8.150 nan 0.000 0.489 48 R N 2.197 122.249 120.500 -0.746 0.000 2.443 48 R HA 0.319 4.659 4.340 0.000 0.000 0.287 48 R C -1.366 174.476 176.300 -0.762 0.000 1.425 48 R CA -0.162 55.422 56.100 -0.861 0.000 1.300 48 R CB 0.817 30.307 30.300 -1.351 0.000 1.129 48 R HN 0.702 nan 8.270 nan 0.000 0.577 49 I N 1.894 122.260 120.570 -0.341 0.000 2.416 49 I HA 0.200 4.370 4.170 0.000 0.000 0.288 49 I C 0.564 176.703 176.117 0.037 0.000 1.051 49 I CA -0.058 61.133 61.300 -0.181 0.000 1.375 49 I CB 1.435 39.374 38.000 -0.101 0.000 1.407 49 I HN 0.437 nan 8.210 nan 0.000 0.516 50 A N 5.789 128.556 122.820 -0.090 0.000 2.322 50 A HA 0.696 5.016 4.320 0.000 0.000 0.327 50 A C 0.281 177.627 177.584 -0.397 0.000 1.394 50 A CA -0.438 51.536 52.037 -0.104 0.000 0.921 50 A CB 0.168 19.111 19.000 -0.095 0.000 1.153 50 A HN 0.819 nan 8.150 nan 0.000 0.523 51 G N -0.294 108.063 108.800 -0.738 0.000 2.425 51 G HA2 0.464 4.424 3.960 0.000 0.000 0.302 51 G HA3 0.464 4.424 3.960 0.000 0.000 0.302 51 G C -0.548 173.597 174.900 -1.259 0.000 1.159 51 G CA -0.355 43.882 45.100 -1.438 0.000 0.865 51 G HN 0.958 nan 8.290 nan 0.000 0.515 52 C N 2.797 121.555 119.300 -0.903 0.000 3.287 52 C HA 0.673 5.133 4.460 0.000 0.000 0.260 52 C C -0.707 174.103 174.990 -0.300 0.000 1.133 52 C CA -0.607 58.102 59.018 -0.514 0.000 1.402 52 C CB -1.690 25.856 27.740 -0.323 0.000 1.832 52 C HN 0.625 nan 8.230 nan 0.000 0.509 53 L N 4.489 125.638 121.223 -0.124 0.000 2.445 53 L HA 0.580 4.920 4.340 0.000 0.000 0.262 53 L C -0.180 176.837 176.870 0.246 0.000 0.974 53 L CA -0.261 54.642 54.840 0.104 0.000 0.822 53 L CB 1.521 43.832 42.059 0.420 0.000 1.339 53 L HN 0.523 nan 8.230 nan 0.000 0.409 54 H N 3.557 122.793 119.070 0.276 0.000 3.173 54 H HA -0.081 4.475 4.556 0.000 0.000 0.311 54 H C 0.029 175.500 175.328 0.238 0.000 0.972 54 H CA 0.247 56.426 56.048 0.220 0.000 1.384 54 H CB 0.381 30.235 29.762 0.154 0.000 1.349 54 H HN 0.435 nan 8.280 nan 0.000 0.582 55 M N 4.426 124.207 119.600 0.302 0.000 2.974 55 M HA 0.073 4.553 4.480 0.000 0.000 0.301 55 M C -0.176 176.193 176.300 0.115 0.000 1.409 55 M CA -0.267 55.138 55.300 0.176 0.000 1.515 55 M CB -0.679 32.031 32.600 0.184 0.000 1.163 55 M HN 0.668 nan 8.290 nan 0.000 0.520 56 T N -0.758 113.854 114.554 0.096 0.000 2.919 56 T HA 0.516 4.866 4.350 0.000 0.000 0.282 56 T C 1.012 175.706 174.700 -0.010 0.000 1.020 56 T CA -0.939 61.205 62.100 0.074 0.000 0.994 56 T CB 0.814 69.754 68.868 0.120 0.000 1.180 56 T HN 0.131 nan 8.240 nan 0.000 0.566 57 V N 0.975 120.869 119.914 -0.032 0.000 2.407 57 V HA -0.102 4.018 4.120 0.000 0.000 0.248 57 V C 2.655 178.734 176.094 -0.025 0.000 1.055 57 V CA 2.014 64.248 62.300 -0.109 0.000 1.049 57 V CB -1.142 30.600 31.823 -0.135 0.000 0.662 57 V HN 0.849 nan 8.190 nan 0.000 0.455 58 E N 0.117 120.368 120.200 0.085 0.000 2.106 58 E HA -0.138 4.213 4.350 0.000 0.000 0.192 58 E C 2.288 179.101 176.600 0.356 0.000 0.984 58 E CA 1.651 58.188 56.400 0.228 0.000 0.806 58 E CB -0.619 29.219 29.700 0.230 0.000 0.750 58 E HN 0.535 nan 8.360 nan 0.000 0.458 59 T N 0.399 115.083 114.554 0.216 0.000 2.915 59 T HA -0.069 4.281 4.350 0.000 0.000 0.269 59 T C 1.874 176.305 174.700 -0.449 0.000 1.071 59 T CA 0.987 62.955 62.100 -0.220 0.000 1.132 59 T CB -0.228 68.543 68.868 -0.161 0.000 0.878 59 T HN 0.268 nan 8.240 nan 0.000 0.479 60 A N 1.134 123.788 122.820 -0.277 0.000 1.933 60 A HA -0.036 4.285 4.320 0.000 0.000 0.218 60 A C 2.487 179.917 177.584 -0.258 0.000 1.175 60 A CA 1.228 53.083 52.037 -0.304 0.000 0.628 60 A CB -0.839 18.025 19.000 -0.227 0.000 0.814 60 A HN 0.388 nan 8.150 nan 0.000 0.444 61 V N -0.268 119.553 119.914 -0.156 0.000 2.667 61 V HA -0.172 3.949 4.120 0.000 0.000 0.252 61 V C 2.400 178.408 176.094 -0.145 0.000 1.065 61 V CA 1.645 63.886 62.300 -0.098 0.000 1.083 61 V CB -0.748 31.078 31.823 0.005 0.000 0.692 61 V HN 0.598 nan 8.190 nan 0.000 0.468 62 L N 0.146 121.200 121.223 -0.283 0.000 2.044 62 L HA -0.021 4.320 4.340 0.000 0.000 0.205 62 L C 2.186 178.832 176.870 -0.373 0.000 1.075 62 L CA 1.773 56.378 54.840 -0.392 0.000 0.747 62 L CB -0.378 41.158 42.059 -0.872 0.000 0.903 62 L HN 0.186 nan 8.230 nan 0.000 0.435 63 I N -0.235 120.017 120.570 -0.530 0.000 2.179 63 I HA -0.262 3.909 4.170 0.000 0.000 0.242 63 I C 2.284 178.266 176.117 -0.224 0.000 1.088 63 I CA 1.512 62.542 61.300 -0.450 0.000 1.357 63 I CB -0.580 37.064 38.000 -0.593 0.000 1.051 63 I HN 0.333 nan 8.210 nan 0.000 0.409 64 E N 0.199 120.278 120.200 -0.201 0.000 2.338 64 E HA -0.138 4.212 4.350 0.000 0.000 0.197 64 E C 1.988 178.540 176.600 -0.080 0.000 1.007 64 E CA 1.266 57.594 56.400 -0.121 0.000 0.849 64 E CB -0.089 29.544 29.700 -0.111 0.000 0.774 64 E HN 0.529 nan 8.360 nan 0.000 0.506 65 T N 1.082 115.584 114.554 -0.087 0.000 2.939 65 T HA 0.034 4.384 4.350 0.000 0.000 0.254 65 T C 2.021 176.707 174.700 -0.025 0.000 1.041 65 T CA 0.228 62.305 62.100 -0.039 0.000 1.142 65 T CB 0.010 68.862 68.868 -0.028 0.000 0.874 65 T HN 0.061 nan 8.240 nan 0.000 0.452 66 L N 1.047 122.240 121.223 -0.049 0.000 2.046 66 L HA -0.093 4.248 4.340 0.000 0.000 0.208 66 L C 2.604 179.457 176.870 -0.028 0.000 1.077 66 L CA 0.949 55.769 54.840 -0.033 0.000 0.747 66 L CB -0.695 41.349 42.059 -0.026 0.000 0.896 66 L HN 0.140 nan 8.230 nan 0.000 0.432 67 V N 0.007 119.903 119.914 -0.031 0.000 2.407 67 V HA -0.267 3.853 4.120 0.000 0.000 0.248 67 V C 2.721 178.809 176.094 -0.009 0.000 1.055 67 V CA 1.703 63.992 62.300 -0.019 0.000 1.049 67 V CB -0.926 30.882 31.823 -0.025 0.000 0.662 67 V HN 0.487 nan 8.190 nan 0.000 0.455 68 A N -0.384 122.431 122.820 -0.007 0.000 2.019 68 A HA -0.100 4.220 4.320 0.000 0.000 0.219 68 A C 1.807 179.409 177.584 0.029 0.000 1.164 68 A CA 1.364 53.407 52.037 0.010 0.000 0.644 68 A CB -0.411 18.595 19.000 0.011 0.000 0.805 68 A HN 0.445 nan 8.150 nan 0.000 0.449 69 L N -0.656 120.582 121.223 0.025 0.000 2.645 69 L HA 0.269 4.610 4.340 0.000 0.000 0.234 69 L C 1.686 178.561 176.870 0.008 0.000 1.165 69 L CA 0.894 55.753 54.840 0.033 0.000 0.944 69 L CB -0.711 41.361 42.059 0.021 0.000 1.149 69 L HN 0.579 nan 8.230 nan 0.000 0.446 70 G N -1.309 107.495 108.800 0.006 0.000 2.184 70 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 70 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 70 G C 0.673 175.557 174.900 -0.026 0.000 0.975 70 G CA 0.275 45.377 45.100 0.003 0.000 0.642 70 G HN 0.695 nan 8.290 nan 0.000 0.536 71 A N -0.359 122.428 122.820 -0.055 0.000 2.346 71 A HA 0.637 4.958 4.320 0.000 0.000 0.252 71 A C 0.377 177.939 177.584 -0.035 0.000 1.089 71 A CA 0.260 52.233 52.037 -0.106 0.000 0.797 71 A CB 0.416 19.339 19.000 -0.128 0.000 1.047 71 A HN 0.431 nan 8.150 nan 0.000 0.494 72 E N 0.226 120.411 120.200 -0.025 0.000 2.129 72 E HA 0.491 4.841 4.350 0.000 0.000 0.268 72 E C -1.395 175.383 176.600 0.298 0.000 0.900 72 E CA -0.404 56.077 56.400 0.133 0.000 0.755 72 E CB 1.520 31.331 29.700 0.185 0.000 1.117 72 E HN 0.436 nan 8.360 nan 0.000 0.410 73 V N 3.518 123.578 119.914 0.243 0.000 2.628 73 V HA 0.549 4.670 4.120 0.000 0.000 0.306 73 V C -0.062 176.123 176.094 0.152 0.000 1.045 73 V CA -0.947 61.518 62.300 0.274 0.000 0.905 73 V CB 1.861 33.828 31.823 0.240 0.000 0.997 73 V HN 0.586 nan 8.190 nan 0.000 0.436 74 R N 3.055 123.633 120.500 0.129 0.000 2.473 74 R HA 0.339 4.679 4.340 0.000 0.000 0.303 74 R C -1.345 175.039 176.300 0.139 0.000 1.002 74 R CA -0.355 55.740 56.100 -0.008 0.000 0.884 74 R CB 1.996 32.035 30.300 -0.435 0.000 1.173 74 R HN 0.793 nan 8.270 nan 0.000 0.464 75 W N 1.616 122.932 121.300 0.026 0.000 2.481 75 W HA 0.493 5.154 4.660 0.001 0.000 0.369 75 W C -0.129 176.431 176.519 0.068 0.000 1.235 75 W CA -0.071 57.283 57.345 0.016 0.000 1.344 75 W CB 2.184 31.637 29.460 -0.012 0.000 1.360 75 W HN 0.553 nan 8.180 nan 0.000 0.658 76 S N 0.631 116.379 115.700 0.080 0.000 2.586 76 S HA 0.238 4.709 4.470 0.000 0.000 0.277 76 S C -1.105 173.549 174.600 0.089 0.000 1.131 76 S CA -0.763 57.491 58.200 0.089 0.000 0.848 76 S CB 1.195 64.319 63.200 -0.127 0.000 1.091 76 S HN 0.437 nan 8.310 nan 0.000 0.453 77 S N 0.261 116.048 115.700 0.146 0.000 2.584 77 S HA 0.381 4.851 4.470 0.000 0.000 0.273 77 S C 1.144 175.830 174.600 0.143 0.000 1.311 77 S CA -0.210 58.097 58.200 0.178 0.000 1.034 77 S CB 0.116 63.435 63.200 0.198 0.000 0.939 77 S HN 1.716 nan 8.310 nan 0.000 0.513 78 C N 3.612 122.959 119.300 0.079 0.000 2.525 78 C HA 0.544 5.005 4.460 0.000 0.000 0.313 78 C C 0.322 175.398 174.990 0.142 0.000 1.311 78 C CA -0.990 58.109 59.018 0.134 0.000 1.725 78 C CB -2.263 25.418 27.740 -0.098 0.000 1.926 78 C HN 0.749 nan 8.230 nan 0.000 0.595 79 N N 0.772 119.583 118.700 0.186 0.000 2.431 79 N HA 0.253 4.994 4.740 0.000 0.000 0.275 79 N C 0.449 175.895 175.510 -0.106 0.000 1.091 79 N CA -0.323 52.708 53.050 -0.031 0.000 0.922 79 N CB 1.598 40.180 38.487 0.158 0.000 1.666 79 N HN 0.411 nan 8.380 nan 0.000 0.484 80 I N -0.625 119.691 120.570 -0.423 0.000 2.916 80 I HA 0.051 4.221 4.170 0.000 0.000 0.267 80 I C -0.078 175.730 176.117 -0.515 0.000 1.263 80 I CA 1.137 62.109 61.300 -0.546 0.000 1.471 80 I CB -0.178 37.324 38.000 -0.829 0.000 1.089 80 I HN 0.229 nan 8.210 nan 0.000 0.468 81 F N 0.739 120.678 119.950 -0.019 0.000 2.789 81 F HA 0.191 4.718 4.527 0.000 0.000 0.320 81 F C 2.541 178.360 175.800 0.031 0.000 1.079 81 F CA 0.146 58.152 58.000 0.009 0.000 1.205 81 F CB -0.487 38.517 39.000 0.006 0.000 1.046 81 F HN 0.104 nan 8.300 nan 0.000 0.586 82 S N -0.621 115.197 115.700 0.197 0.000 2.547 82 S HA -0.039 4.431 4.470 0.000 0.000 0.235 82 S C 0.811 175.515 174.600 0.173 0.000 0.980 82 S CA 0.335 58.627 58.200 0.153 0.000 0.941 82 S CB -1.290 62.032 63.200 0.203 0.000 0.763 82 S HN 0.158 nan 8.310 nan 0.000 0.532 83 T N 2.409 117.068 114.554 0.175 0.000 2.919 83 T HA 0.243 4.593 4.350 0.000 0.000 0.302 83 T C -0.329 174.468 174.700 0.162 0.000 1.031 83 T CA -0.176 62.026 62.100 0.171 0.000 1.127 83 T CB 0.913 69.875 68.868 0.157 0.000 0.952 83 T HN 0.359 nan 8.240 nan 0.000 0.540 84 Q N 1.558 121.450 119.800 0.153 0.000 2.425 84 Q HA 0.162 4.502 4.340 0.000 0.000 0.254 84 Q C 0.201 176.317 176.000 0.194 0.000 1.032 84 Q CA -0.566 55.333 55.803 0.161 0.000 0.798 84 Q CB 0.900 29.743 28.738 0.175 0.000 1.210 84 Q HN 0.551 nan 8.270 nan 0.000 0.491 85 D N 1.015 121.526 120.400 0.185 0.000 2.190 85 D HA -0.227 4.413 4.640 0.000 0.000 0.200 85 D C 1.606 178.016 176.300 0.184 0.000 0.992 85 D CA 1.492 55.607 54.000 0.190 0.000 0.854 85 D CB 0.220 41.136 40.800 0.193 0.000 0.936 85 D HN 0.670 nan 8.370 nan 0.000 0.462 86 H N -0.129 118.883 119.070 -0.098 0.000 2.436 86 H HA 0.285 4.842 4.556 0.000 0.000 0.294 86 H C 1.855 177.062 175.328 -0.202 0.000 1.048 86 H CA 1.153 57.092 56.048 -0.183 0.000 1.353 86 H CB -0.760 28.662 29.762 -0.568 0.000 1.414 86 H HN 0.053 nan 8.280 nan 0.000 0.536 87 A N 1.846 124.478 122.820 -0.312 0.000 1.873 87 A HA 0.102 4.422 4.320 0.000 0.000 0.215 87 A C 2.762 180.234 177.584 -0.187 0.000 1.186 87 A CA 1.992 53.793 52.037 -0.393 0.000 0.616 87 A CB -1.185 17.648 19.000 -0.279 0.000 0.823 87 A HN 0.586 nan 8.150 nan 0.000 0.442 88 A N -0.186 122.595 122.820 -0.066 0.000 1.972 88 A HA 0.154 4.474 4.320 0.000 0.000 0.219 88 A C 2.450 179.980 177.584 -0.090 0.000 1.169 88 A CA 2.076 54.088 52.037 -0.041 0.000 0.635 88 A CB -0.889 18.152 19.000 0.069 0.000 0.810 88 A HN 1.014 nan 8.150 nan 0.000 0.446 89 A N -0.157 122.625 122.820 -0.063 0.000 1.898 89 A HA 0.212 4.532 4.320 0.000 0.000 0.216 89 A C 2.499 179.995 177.584 -0.147 0.000 1.181 89 A CA 1.882 53.866 52.037 -0.089 0.000 0.620 89 A CB -0.995 18.006 19.000 0.001 0.000 0.819 89 A HN 1.043 nan 8.150 nan 0.000 0.442 90 A N -0.152 122.584 122.820 -0.141 0.000 1.933 90 A HA -0.066 4.254 4.320 0.000 0.000 0.218 90 A C 2.023 179.505 177.584 -0.170 0.000 1.175 90 A CA 1.629 53.578 52.037 -0.147 0.000 0.628 90 A CB -0.442 18.454 19.000 -0.173 0.000 0.814 90 A HN 0.405 nan 8.150 nan 0.000 0.444 91 I N -0.245 120.210 120.570 -0.192 0.000 2.193 91 I HA -0.187 3.984 4.170 0.000 0.000 0.240 91 I C 2.985 178.957 176.117 -0.241 0.000 1.084 91 I CA 1.372 62.553 61.300 -0.199 0.000 1.365 91 I CB -1.611 36.269 38.000 -0.199 0.000 1.064 91 I HN 0.360 nan 8.210 nan 0.000 0.410 92 A N 0.984 123.594 122.820 -0.350 0.000 1.865 92 A HA -0.285 4.035 4.320 0.000 0.000 0.217 92 A C 2.297 179.559 177.584 -0.537 0.000 1.191 92 A CA 2.347 53.999 52.037 -0.642 0.000 0.623 92 A CB -0.658 17.623 19.000 -1.198 0.000 0.826 92 A HN 0.315 nan 8.150 nan 0.000 0.444 93 K N 0.510 120.675 120.400 -0.392 0.000 2.218 93 K HA -0.031 4.289 4.320 0.000 0.000 0.205 93 K C 1.594 178.109 176.600 -0.142 0.000 1.046 93 K CA 1.663 57.821 56.287 -0.216 0.000 0.933 93 K CB -0.578 31.843 32.500 -0.133 0.000 0.728 93 K HN 0.361 nan 8.250 nan 0.000 0.454 94 A N -0.900 121.829 122.820 -0.151 0.000 2.206 94 A HA 0.292 4.612 4.320 0.000 0.000 0.211 94 A C 1.590 179.125 177.584 -0.082 0.000 1.158 94 A CA 0.908 52.884 52.037 -0.102 0.000 0.761 94 A CB -0.481 18.455 19.000 -0.106 0.000 0.801 94 A HN 0.586 nan 8.150 nan 0.000 0.473 95 G N -1.230 107.510 108.800 -0.099 0.000 2.195 95 G HA2 -0.191 3.769 3.960 0.000 0.000 0.224 95 G HA3 -0.191 3.769 3.960 0.000 0.000 0.224 95 G C 0.112 174.987 174.900 -0.042 0.000 0.990 95 G CA 0.010 45.081 45.100 -0.047 0.000 0.639 95 G HN 0.447 nan 8.290 nan 0.000 0.514 96 I N 2.727 123.251 120.570 -0.078 0.000 2.396 96 I HA 0.301 4.472 4.170 0.000 0.000 0.289 96 I C -2.011 174.076 176.117 -0.050 0.000 1.056 96 I CA -2.110 59.160 61.300 -0.050 0.000 1.365 96 I CB 1.134 39.096 38.000 -0.064 0.000 1.407 96 I HN -0.157 nan 8.210 nan 0.000 0.509 97 P HA 0.013 nan 4.420 nan 0.000 0.263 97 P C -0.577 176.760 177.300 0.062 0.000 1.247 97 P CA 0.199 63.322 63.100 0.038 0.000 0.876 97 P CB 0.341 32.142 31.700 0.169 0.000 0.928 98 V N 5.587 125.410 119.914 -0.151 0.000 2.448 98 V HA 0.548 4.669 4.120 0.000 0.000 0.295 98 V C -1.268 174.723 176.094 -0.172 0.000 1.025 98 V CA -0.783 61.524 62.300 0.011 0.000 0.859 98 V CB 0.577 32.402 31.823 0.004 0.000 0.988 98 V HN 0.232 nan 8.190 nan 0.000 0.431 99 F N 6.488 126.555 119.950 0.195 0.000 2.453 99 F HA 0.842 5.369 4.527 0.000 0.000 0.358 99 F C 0.356 176.320 175.800 0.274 0.000 1.129 99 F CA -0.099 58.066 58.000 0.275 0.000 1.200 99 F CB 1.368 40.448 39.000 0.133 0.000 1.431 99 F HN 0.736 nan 8.300 nan 0.000 0.503 100 A N 2.446 125.521 122.820 0.426 0.000 2.540 100 A HA 0.784 5.104 4.320 0.000 0.000 0.297 100 A C -2.069 175.760 177.584 0.408 0.000 1.056 100 A CA -0.705 51.515 52.037 0.305 0.000 0.700 100 A CB 1.064 20.204 19.000 0.233 0.000 1.280 100 A HN 0.692 nan 8.150 nan 0.000 0.398 101 W N 1.465 122.887 121.300 0.203 0.000 3.372 101 W HA 0.701 5.361 4.660 0.000 0.000 0.315 101 W C -0.814 175.813 176.519 0.181 0.000 1.223 101 W CA -0.999 56.451 57.345 0.174 0.000 1.202 101 W CB 1.006 30.563 29.460 0.161 0.000 1.367 101 W HN 0.758 nan 8.180 nan 0.000 0.531 102 K N 2.639 123.237 120.400 0.330 0.000 2.436 102 K HA 0.425 4.745 4.320 0.000 0.000 0.282 102 K C 0.887 177.695 176.600 0.348 0.000 1.044 102 K CA 1.512 57.957 56.287 0.264 0.000 1.028 102 K CB -0.057 32.600 32.500 0.261 0.000 0.919 102 K HN 1.468 nan 8.250 nan 0.000 0.474 103 G N 3.107 112.070 108.800 0.272 0.000 2.270 103 G HA2 -0.201 3.760 3.960 0.000 0.000 0.224 103 G HA3 -0.201 3.760 3.960 0.000 0.000 0.224 103 G C -0.486 174.535 174.900 0.201 0.000 1.079 103 G CA -0.090 45.241 45.100 0.384 0.000 0.807 103 G HN 0.674 nan 8.290 nan 0.000 0.492 104 E N 0.077 120.112 120.200 -0.275 0.000 2.405 104 E HA 0.598 4.948 4.350 0.000 0.000 0.253 104 E C 0.882 177.443 176.600 -0.065 0.000 1.257 104 E CA -0.000 56.197 56.400 -0.339 0.000 0.960 104 E CB 0.569 29.785 29.700 -0.806 0.000 1.077 104 E HN 0.481 nan 8.360 nan 0.000 0.512 105 T N -2.081 112.507 114.554 0.055 0.000 2.918 105 T HA 0.155 4.505 4.350 0.000 0.000 0.286 105 T C 0.399 175.130 174.700 0.052 0.000 1.026 105 T CA -0.884 61.255 62.100 0.064 0.000 1.031 105 T CB 1.313 70.260 68.868 0.131 0.000 1.046 105 T HN 0.189 nan 8.240 nan 0.000 0.479 106 D N 1.032 121.447 120.400 0.024 0.000 2.172 106 D HA -0.131 4.509 4.640 0.000 0.000 0.196 106 D C 1.726 178.110 176.300 0.140 0.000 0.999 106 D CA 1.634 55.664 54.000 0.051 0.000 0.856 106 D CB 0.003 40.816 40.800 0.022 0.000 0.934 106 D HN 0.756 nan 8.370 nan 0.000 0.453 107 E N 0.705 120.979 120.200 0.124 0.000 2.028 107 E HA -0.098 4.252 4.350 0.000 0.000 0.190 107 E C 2.074 178.794 176.600 0.199 0.000 0.984 107 E CA 0.812 57.297 56.400 0.143 0.000 0.800 107 E CB -0.237 29.529 29.700 0.109 0.000 0.758 107 E HN 0.399 nan 8.360 nan 0.000 0.448 108 E N -0.290 120.036 120.200 0.210 0.000 2.153 108 E HA -0.212 4.138 4.350 0.000 0.000 0.194 108 E C 1.796 178.545 176.600 0.248 0.000 0.988 108 E CA 0.869 57.447 56.400 0.297 0.000 0.811 108 E CB -0.209 29.746 29.700 0.425 0.000 0.746 108 E HN 0.291 nan 8.360 nan 0.000 0.466 109 Y N 1.424 121.728 120.300 0.007 0.000 2.145 109 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 109 Y C 2.039 177.951 175.900 0.019 0.000 1.145 109 Y CA 1.359 59.425 58.100 -0.057 0.000 1.148 109 Y CB -0.229 38.169 38.460 -0.103 0.000 0.981 109 Y HN 0.004 nan 8.280 nan 0.000 0.507 110 L N -0.993 120.252 121.223 0.037 0.000 2.056 110 L HA -0.217 4.123 4.340 0.000 0.000 0.207 110 L C 2.330 179.174 176.870 -0.043 0.000 1.078 110 L CA 1.983 56.789 54.840 -0.056 0.000 0.749 110 L CB -0.681 41.427 42.059 0.083 0.000 0.901 110 L HN 0.596 nan 8.230 nan 0.000 0.433 111 W N 0.381 121.641 121.300 -0.068 0.000 2.321 111 W HA -0.295 4.365 4.660 0.000 0.000 0.306 111 W C 2.593 179.040 176.519 -0.119 0.000 1.217 111 W CA 2.056 59.372 57.345 -0.048 0.000 1.257 111 W CB -0.611 28.873 29.460 0.041 0.000 1.145 111 W HN 0.190 nan 8.180 nan 0.000 0.509 112 C N 0.201 119.500 119.300 -0.003 0.000 2.425 112 C HA -0.192 4.268 4.460 0.000 0.000 0.277 112 C C 2.725 177.448 174.990 -0.446 0.000 1.280 112 C CA 1.231 60.123 59.018 -0.209 0.000 1.744 112 C CB -1.461 26.296 27.740 0.029 0.000 1.989 112 C HN 0.376 nan 8.230 nan 0.000 0.491 113 I N 0.702 121.003 120.570 -0.449 0.000 2.202 113 I HA -0.154 4.016 4.170 0.000 0.000 0.242 113 I C 2.579 178.425 176.117 -0.451 0.000 1.091 113 I CA 1.383 62.412 61.300 -0.452 0.000 1.368 113 I CB -0.742 36.988 38.000 -0.449 0.000 1.058 113 I HN 0.408 nan 8.210 nan 0.000 0.410 114 E N 0.700 120.640 120.200 -0.433 0.000 2.118 114 E HA -0.248 4.102 4.350 0.000 0.000 0.195 114 E C 2.051 178.345 176.600 -0.509 0.000 0.992 114 E CA 0.977 57.138 56.400 -0.400 0.000 0.804 114 E CB -0.320 29.221 29.700 -0.265 0.000 0.741 114 E HN 0.494 nan 8.360 nan 0.000 0.458 115 Q N -0.093 119.220 119.800 -0.812 0.000 2.376 115 Q HA -0.105 4.235 4.340 0.000 0.000 0.211 115 Q C 2.031 177.539 176.000 -0.820 0.000 0.986 115 Q CA 1.636 56.790 55.803 -1.081 0.000 0.886 115 Q CB -0.594 26.960 28.738 -1.974 0.000 0.927 115 Q HN 0.457 nan 8.270 nan 0.000 0.457 116 T N -3.862 110.350 114.554 -0.571 0.000 3.069 116 T HA 0.198 4.549 4.350 0.000 0.000 0.252 116 T C 1.743 176.309 174.700 -0.223 0.000 1.053 116 T CA -0.156 61.713 62.100 -0.384 0.000 0.964 116 T CB -0.031 68.659 68.868 -0.297 0.000 1.005 116 T HN 0.114 nan 8.240 nan 0.000 0.532 117 L N 0.242 121.289 121.223 -0.292 0.000 2.109 117 L HA 0.152 4.492 4.340 0.000 0.000 0.207 117 L C 1.099 177.774 176.870 -0.325 0.000 1.086 117 L CA 0.760 55.393 54.840 -0.344 0.000 0.760 117 L CB -0.455 41.282 42.059 -0.538 0.000 0.910 117 L HN 0.392 nan 8.230 nan 0.000 0.437 118 H N -0.660 118.430 119.070 0.034 0.000 2.476 118 H HA 0.362 4.919 4.556 0.000 0.000 0.328 118 H C -0.767 174.645 175.328 0.141 0.000 1.073 118 H CA -0.629 55.495 56.048 0.128 0.000 1.229 118 H CB 1.317 31.090 29.762 0.017 0.000 1.432 118 H HN -0.158 nan 8.280 nan 0.000 0.477 119 F N 1.837 121.810 119.950 0.038 0.000 2.518 119 F HA 0.172 4.699 4.527 0.000 0.000 0.338 119 F C 1.960 177.782 175.800 0.036 0.000 1.065 119 F CA -1.166 56.846 58.000 0.020 0.000 1.012 119 F CB 0.844 39.835 39.000 -0.014 0.000 1.297 119 F HN 0.361 nan 8.300 nan 0.000 0.489 120 K N 0.233 120.757 120.400 0.206 0.000 1.991 120 K HA -0.181 4.139 4.320 0.000 0.000 0.212 120 K C 0.291 176.963 176.600 0.120 0.000 1.049 120 K CA 2.224 58.585 56.287 0.124 0.000 0.932 120 K CB -0.974 31.584 32.500 0.097 0.000 0.717 120 K HN 0.601 nan 8.250 nan 0.000 0.441 121 D N 0.652 121.131 120.400 0.131 0.000 2.352 121 D HA 0.327 4.967 4.640 0.000 0.000 0.236 121 D C 0.643 176.991 176.300 0.081 0.000 1.148 121 D CA 0.276 54.329 54.000 0.089 0.000 0.844 121 D CB 0.532 41.373 40.800 0.069 0.000 0.933 121 D HN 0.539 nan 8.370 nan 0.000 0.507 122 G N 0.117 108.988 108.800 0.118 0.000 2.361 122 G HA2 0.118 4.079 3.960 0.000 0.000 0.331 122 G HA3 0.118 4.079 3.960 0.000 0.000 0.331 122 G C -3.201 171.776 174.900 0.129 0.000 1.324 122 G CA -1.144 44.013 45.100 0.095 0.000 0.984 122 G HN -0.066 nan 8.290 nan 0.000 0.586 123 P HA 0.474 nan 4.420 nan 0.000 0.279 123 P C 0.635 177.811 177.300 -0.207 0.000 1.282 123 P CA -0.639 62.475 63.100 0.024 0.000 0.788 123 P CB 0.579 32.280 31.700 0.002 0.000 1.139 124 L N -0.302 120.758 121.223 -0.272 0.000 2.490 124 L HA 0.208 4.548 4.340 0.000 0.000 0.274 124 L C 0.681 177.342 176.870 -0.348 0.000 1.201 124 L CA -0.073 54.484 54.840 -0.472 0.000 0.869 124 L CB -0.455 41.439 42.059 -0.274 0.000 1.123 124 L HN 0.315 nan 8.230 nan 0.000 0.484 125 N N 2.729 121.188 118.700 -0.403 0.000 2.177 125 N HA 0.271 5.011 4.740 0.000 0.000 0.218 125 N C -0.395 175.000 175.510 -0.192 0.000 1.182 125 N CA -0.174 52.750 53.050 -0.209 0.000 0.882 125 N CB 0.594 39.009 38.487 -0.121 0.000 1.052 125 N HN 0.568 nan 8.380 nan 0.000 0.519 126 M N 0.500 119.925 119.600 -0.291 0.000 2.578 126 M HA 0.487 4.968 4.480 0.000 0.000 0.276 126 M C -1.663 174.504 176.300 -0.220 0.000 1.245 126 M CA -0.557 54.600 55.300 -0.239 0.000 0.871 126 M CB 2.430 34.822 32.600 -0.347 0.000 1.722 126 M HN -0.089 nan 8.290 nan 0.000 0.473 127 I N 2.069 122.534 120.570 -0.175 0.000 2.569 127 I HA 0.471 4.642 4.170 0.000 0.000 0.290 127 I C -1.157 174.856 176.117 -0.174 0.000 1.088 127 I CA -0.622 60.569 61.300 -0.183 0.000 1.047 127 I CB 2.663 40.573 38.000 -0.150 0.000 1.237 127 I HN 0.519 nan 8.210 nan 0.000 0.421 128 L N 5.807 126.891 121.223 -0.232 0.000 2.433 128 L HA 0.462 4.802 4.340 0.000 0.000 0.256 128 L C -1.009 175.705 176.870 -0.259 0.000 1.063 128 L CA -0.242 54.478 54.840 -0.199 0.000 0.922 128 L CB 0.534 42.492 42.059 -0.168 0.000 1.238 128 L HN 0.512 nan 8.230 nan 0.000 0.466 129 D N 1.703 121.997 120.400 -0.178 0.000 2.332 129 D HA 0.305 4.945 4.640 0.000 0.000 0.252 129 D C -1.051 175.178 176.300 -0.117 0.000 1.050 129 D CA 0.059 53.958 54.000 -0.169 0.000 0.970 129 D CB 1.826 42.547 40.800 -0.132 0.000 1.141 129 D HN 0.345 nan 8.370 nan 0.000 0.485 130 D N 0.125 120.448 120.400 -0.127 0.000 2.328 130 D HA 0.413 5.053 4.640 0.000 0.000 0.243 130 D C 0.415 176.583 176.300 -0.221 0.000 1.324 130 D CA -0.182 53.737 54.000 -0.135 0.000 0.966 130 D CB 0.120 40.865 40.800 -0.092 0.000 1.324 130 D HN 0.553 nan 8.370 nan 0.000 0.549 131 G N 1.526 110.105 108.800 -0.368 0.000 2.296 131 G HA2 -0.013 3.947 3.960 0.000 0.000 0.188 131 G HA3 -0.013 3.947 3.960 0.000 0.000 0.188 131 G C 1.097 175.941 174.900 -0.095 0.000 1.000 131 G CA 0.482 45.240 45.100 -0.570 0.000 0.672 131 G HN 1.446 nan 8.290 nan 0.000 0.483 132 G N 0.072 108.844 108.800 -0.047 0.000 2.205 132 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 132 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 132 G C 0.873 175.819 174.900 0.078 0.000 0.980 132 G CA 1.158 46.270 45.100 0.020 0.000 0.632 132 G HN 0.662 nan 8.290 nan 0.000 0.533 133 D N 0.024 120.512 120.400 0.147 0.000 2.133 133 D HA -0.085 4.556 4.640 0.000 0.000 0.195 133 D C 2.464 178.784 176.300 0.033 0.000 0.997 133 D CA 1.293 55.391 54.000 0.164 0.000 0.840 133 D CB -0.152 40.808 40.800 0.266 0.000 0.947 133 D HN 0.474 nan 8.370 nan 0.000 0.452 134 L N 0.447 121.644 121.223 -0.044 0.000 2.044 134 L HA -0.145 4.195 4.340 0.000 0.000 0.205 134 L C 2.505 179.324 176.870 -0.084 0.000 1.075 134 L CA 1.802 56.569 54.840 -0.123 0.000 0.747 134 L CB -0.575 41.369 42.059 -0.192 0.000 0.903 134 L HN 0.174 nan 8.230 nan 0.000 0.435 135 T N -3.295 111.238 114.554 -0.034 0.000 2.915 135 T HA -0.158 4.192 4.350 0.000 0.000 0.269 135 T C 1.440 176.237 174.700 0.160 0.000 1.071 135 T CA 1.720 63.855 62.100 0.058 0.000 1.132 135 T CB -0.326 68.571 68.868 0.048 0.000 0.878 135 T HN 0.299 nan 8.240 nan 0.000 0.479 136 N N 0.493 119.238 118.700 0.074 0.000 2.220 136 N HA 0.160 4.901 4.740 0.000 0.000 0.182 136 N C 1.609 177.164 175.510 0.074 0.000 1.023 136 N CA 0.823 53.920 53.050 0.079 0.000 0.856 136 N CB -0.417 38.104 38.487 0.057 0.000 0.997 136 N HN 0.234 nan 8.380 nan 0.000 0.429 137 L N 1.276 122.512 121.223 0.022 0.000 1.990 137 L HA -0.138 4.203 4.340 0.000 0.000 0.213 137 L C 1.712 178.579 176.870 -0.005 0.000 1.072 137 L CA 1.636 56.470 54.840 -0.010 0.000 0.755 137 L CB -0.698 41.298 42.059 -0.104 0.000 0.889 137 L HN 0.258 nan 8.230 nan 0.000 0.432 138 I N -1.184 119.339 120.570 -0.079 0.000 2.127 138 I HA -0.379 3.791 4.170 0.000 0.000 0.241 138 I C 2.460 178.560 176.117 -0.029 0.000 1.075 138 I CA 1.818 63.057 61.300 -0.102 0.000 1.334 138 I CB -0.628 37.259 38.000 -0.189 0.000 1.040 138 I HN 0.398 nan 8.210 nan 0.000 0.405 139 H N -0.115 118.948 119.070 -0.012 0.000 2.387 139 H HA -0.159 4.397 4.556 0.000 0.000 0.299 139 H C 2.297 177.636 175.328 0.019 0.000 1.099 139 H CA 2.190 58.239 56.048 0.000 0.000 1.315 139 H CB -0.033 29.722 29.762 -0.012 0.000 1.380 139 H HN 0.423 nan 8.280 nan 0.000 0.513 140 T N -3.060 111.581 114.554 0.144 0.000 3.022 140 T HA 0.141 4.491 4.350 0.000 0.000 0.250 140 T C 1.553 176.307 174.700 0.091 0.000 1.060 140 T CA 0.344 62.503 62.100 0.098 0.000 1.013 140 T CB 0.439 69.352 68.868 0.076 0.000 0.982 140 T HN 0.024 nan 8.240 nan 0.000 0.508 141 K N -0.477 120.011 120.400 0.147 0.000 2.511 141 K HA 0.293 4.613 4.320 0.000 0.000 0.206 141 K C 0.018 176.701 176.600 0.139 0.000 1.333 141 K CA 0.220 56.614 56.287 0.180 0.000 0.957 141 K CB 0.723 33.398 32.500 0.292 0.000 1.172 141 K HN 0.329 nan 8.250 nan 0.000 0.547 142 H N -1.038 118.010 119.070 -0.037 0.000 2.562 142 H HA 0.279 4.836 4.556 0.001 0.000 0.249 142 H C -2.226 173.061 175.328 -0.068 0.000 1.195 142 H CA -2.108 53.911 56.048 -0.047 0.000 0.938 142 H CB 0.381 30.104 29.762 -0.066 0.000 1.891 142 H HN 0.002 nan 8.280 nan 0.000 0.595 143 P HA -0.260 nan 4.420 nan 0.000 0.219 143 P C 1.181 178.465 177.300 -0.027 0.000 1.151 143 P CA 1.637 64.724 63.100 -0.022 0.000 0.850 143 P CB 0.378 32.075 31.700 -0.006 0.000 0.784 144 Q N -0.495 119.300 119.800 -0.007 0.000 2.152 144 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 144 Q C 1.984 177.980 176.000 -0.007 0.000 0.985 144 Q CA 1.361 57.162 55.803 -0.004 0.000 0.863 144 Q CB -1.224 27.517 28.738 0.005 0.000 0.904 144 Q HN 0.338 nan 8.270 nan 0.000 0.422 145 L N -0.998 120.221 121.223 -0.007 0.000 2.492 145 L HA 0.032 4.372 4.340 0.000 0.000 0.223 145 L C 1.663 178.482 176.870 -0.085 0.000 1.132 145 L CA -0.229 54.588 54.840 -0.039 0.000 0.850 145 L CB -0.463 41.561 42.059 -0.058 0.000 0.966 145 L HN 0.112 nan 8.230 nan 0.000 0.454 146 L N 1.110 122.267 121.223 -0.110 0.000 1.951 146 L HA -0.286 4.054 4.340 0.000 0.000 0.222 146 L C 2.840 179.649 176.870 -0.101 0.000 1.078 146 L CA 2.396 57.138 54.840 -0.164 0.000 0.778 146 L CB -0.968 40.980 42.059 -0.184 0.000 0.893 146 L HN 0.372 nan 8.230 nan 0.000 0.436 147 S N -1.128 114.536 115.700 -0.061 0.000 2.462 147 S HA -0.151 4.320 4.470 0.000 0.000 0.243 147 S C 1.804 176.387 174.600 -0.028 0.000 1.003 147 S CA 0.923 59.103 58.200 -0.034 0.000 0.970 147 S CB -1.024 62.163 63.200 -0.021 0.000 0.762 147 S HN 0.590 nan 8.310 nan 0.000 0.510 148 G N 0.704 109.480 108.800 -0.038 0.000 2.744 148 G HA2 0.303 4.264 3.960 0.000 0.000 0.211 148 G HA3 0.303 4.264 3.960 0.000 0.000 0.211 148 G C 0.363 175.248 174.900 -0.025 0.000 1.146 148 G CA -0.435 44.648 45.100 -0.028 0.000 0.787 148 G HN 0.506 nan 8.290 nan 0.000 0.534 149 I N 0.999 121.539 120.570 -0.050 0.000 2.436 149 I HA 0.208 4.378 4.170 0.000 0.000 0.289 149 I C 1.609 177.732 176.117 0.010 0.000 1.083 149 I CA -0.364 60.908 61.300 -0.047 0.000 1.372 149 I CB 1.573 39.516 38.000 -0.096 0.000 1.408 149 I HN 0.013 nan 8.210 nan 0.000 0.516 150 R N 4.808 125.358 120.500 0.084 0.000 2.189 150 R HA 0.134 4.474 4.340 0.000 0.000 0.218 150 R C 0.604 176.952 176.300 0.079 0.000 1.074 150 R CA 0.829 57.004 56.100 0.124 0.000 0.991 150 R CB 0.206 30.691 30.300 0.310 0.000 0.883 150 R HN 0.907 nan 8.270 nan 0.000 0.457 151 G N -0.818 108.002 108.800 0.034 0.000 2.368 151 G HA2 0.370 4.330 3.960 0.000 0.000 0.293 151 G HA3 0.370 4.330 3.960 0.000 0.000 0.293 151 G C -1.597 173.276 174.900 -0.045 0.000 1.467 151 G CA -0.874 44.224 45.100 -0.003 0.000 0.804 151 G HN 0.047 nan 8.290 nan 0.000 0.535 152 I N -0.044 120.493 120.570 -0.056 0.000 2.740 152 I HA 0.637 4.807 4.170 0.000 0.000 0.303 152 I C -0.132 175.935 176.117 -0.085 0.000 1.044 152 I CA -0.967 60.288 61.300 -0.074 0.000 1.064 152 I CB 2.501 40.464 38.000 -0.061 0.000 1.249 152 I HN 0.362 nan 8.210 nan 0.000 0.433 153 S N 2.918 118.567 115.700 -0.085 0.000 2.389 153 S HA 0.222 4.693 4.470 0.000 0.000 0.201 153 S C -0.707 173.858 174.600 -0.058 0.000 1.422 153 S CA -0.411 57.751 58.200 -0.064 0.000 1.216 153 S CB 0.325 63.496 63.200 -0.047 0.000 1.130 153 S HN 0.523 nan 8.310 nan 0.000 0.465 154 E N 1.771 121.931 120.200 -0.065 0.000 2.289 154 E HA 0.252 4.602 4.350 0.000 0.000 0.278 154 E C 0.669 177.258 176.600 -0.017 0.000 1.032 154 E CA 0.006 56.368 56.400 -0.064 0.000 0.854 154 E CB 0.764 30.408 29.700 -0.094 0.000 1.046 154 E HN 0.545 nan 8.360 nan 0.000 0.409 155 E N 2.262 122.457 120.200 -0.008 0.000 2.413 155 E HA 0.065 4.415 4.350 0.000 0.000 0.203 155 E C -0.282 176.337 176.600 0.031 0.000 0.957 155 E CA 0.171 56.600 56.400 0.048 0.000 0.950 155 E CB 0.735 30.502 29.700 0.112 0.000 0.957 155 E HN 0.476 nan 8.360 nan 0.000 0.497 156 T N -0.825 113.704 114.554 -0.043 0.000 2.918 156 T HA 0.191 4.541 4.350 0.000 0.000 0.286 156 T C 0.999 175.673 174.700 -0.042 0.000 1.026 156 T CA -0.372 61.690 62.100 -0.064 0.000 1.031 156 T CB 1.748 70.493 68.868 -0.204 0.000 1.046 156 T HN -0.080 nan 8.240 nan 0.000 0.479 157 T N 2.243 116.801 114.554 0.007 0.000 2.580 157 T HA -0.147 4.203 4.350 0.000 0.000 0.265 157 T C 2.070 176.815 174.700 0.076 0.000 1.063 157 T CA 2.161 64.303 62.100 0.069 0.000 1.170 157 T CB -0.776 68.141 68.868 0.081 0.000 0.863 157 T HN 0.707 nan 8.240 nan 0.000 0.418 158 T N 1.027 115.582 114.554 0.001 0.000 2.649 158 T HA -0.165 4.185 4.350 0.000 0.000 0.268 158 T C 2.140 176.854 174.700 0.023 0.000 1.036 158 T CA 1.763 63.861 62.100 -0.003 0.000 1.157 158 T CB -1.024 67.792 68.868 -0.087 0.000 0.861 158 T HN 0.578 nan 8.240 nan 0.000 0.445 159 G N 0.349 109.083 108.800 -0.110 0.000 2.433 159 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 159 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 159 G C 1.718 176.619 174.900 0.001 0.000 1.186 159 G CA 0.893 45.952 45.100 -0.067 0.000 0.779 159 G HN 0.446 nan 8.290 nan 0.000 0.543 160 V N 0.625 120.543 119.914 0.005 0.000 2.469 160 V HA -0.247 3.873 4.120 0.000 0.000 0.251 160 V C 2.392 178.568 176.094 0.137 0.000 1.064 160 V CA 2.473 64.770 62.300 -0.005 0.000 1.066 160 V CB -0.664 31.200 31.823 0.068 0.000 0.667 160 V HN 0.687 nan 8.190 nan 0.000 0.461 161 H N 1.007 120.150 119.070 0.121 0.000 2.319 161 H HA -0.244 4.312 4.556 0.000 0.000 0.299 161 H C 2.246 177.657 175.328 0.138 0.000 1.092 161 H CA 2.336 58.489 56.048 0.175 0.000 1.302 161 H CB -0.059 29.772 29.762 0.116 0.000 1.373 161 H HN 0.655 nan 8.280 nan 0.000 0.497 162 N N -0.114 118.767 118.700 0.302 0.000 2.270 162 N HA -0.121 4.619 4.740 0.000 0.000 0.181 162 N C 1.979 177.514 175.510 0.041 0.000 1.016 162 N CA 0.974 54.132 53.050 0.180 0.000 0.870 162 N CB -0.352 38.210 38.487 0.124 0.000 0.979 162 N HN 0.408 nan 8.380 nan 0.000 0.431 163 L N -0.673 120.519 121.223 -0.052 0.000 2.042 163 L HA -0.210 4.130 4.340 0.000 0.000 0.210 163 L C 1.623 178.357 176.870 -0.227 0.000 1.076 163 L CA 1.440 56.153 54.840 -0.211 0.000 0.749 163 L CB -0.424 41.416 42.059 -0.365 0.000 0.893 163 L HN 0.298 nan 8.230 nan 0.000 0.432 164 Y N -0.356 119.900 120.300 -0.073 0.000 2.263 164 Y HA -0.227 4.323 4.550 0.000 0.000 0.292 164 Y C 2.582 178.440 175.900 -0.070 0.000 1.130 164 Y CA 1.164 59.211 58.100 -0.089 0.000 1.179 164 Y CB -0.362 38.035 38.460 -0.106 0.000 0.998 164 Y HN 0.024 nan 8.280 nan 0.000 0.532 165 K N -0.021 120.444 120.400 0.108 0.000 2.063 165 K HA -0.208 4.112 4.320 0.000 0.000 0.208 165 K C 1.984 178.595 176.600 0.020 0.000 1.048 165 K CA 1.774 58.101 56.287 0.067 0.000 0.928 165 K CB -0.204 32.360 32.500 0.107 0.000 0.713 165 K HN 0.259 nan 8.250 nan 0.000 0.442 166 M N -0.611 118.975 119.600 -0.023 0.000 2.086 166 M HA -0.195 4.286 4.480 0.000 0.000 0.261 166 M C 2.240 178.506 176.300 -0.057 0.000 1.067 166 M CA 1.331 56.587 55.300 -0.074 0.000 1.116 166 M CB -0.326 32.171 32.600 -0.171 0.000 1.348 166 M HN 0.174 nan 8.290 nan 0.000 0.407 167 M N 0.549 120.117 119.600 -0.053 0.000 2.108 167 M HA -0.131 4.349 4.480 0.000 0.000 0.261 167 M C 2.444 178.745 176.300 0.001 0.000 1.066 167 M CA 1.839 57.121 55.300 -0.030 0.000 1.107 167 M CB -1.165 31.422 32.600 -0.022 0.000 1.356 167 M HN 0.375 nan 8.290 nan 0.000 0.406 168 A N 0.621 123.452 122.820 0.018 0.000 2.084 168 A HA -0.164 4.156 4.320 0.000 0.000 0.221 168 A C 1.198 178.788 177.584 0.009 0.000 1.161 168 A CA 1.684 53.732 52.037 0.018 0.000 0.653 168 A CB -0.617 18.396 19.000 0.022 0.000 0.802 168 A HN 0.662 nan 8.150 nan 0.000 0.457 169 N N -1.232 117.469 118.700 0.001 0.000 2.351 169 N HA 0.254 4.994 4.740 0.000 0.000 0.254 169 N C 0.812 176.320 175.510 -0.004 0.000 1.241 169 N CA 0.523 53.573 53.050 0.000 0.000 0.883 169 N CB 0.198 38.685 38.487 0.001 0.000 1.202 169 N HN 0.460 nan 8.380 nan 0.000 0.512 170 G N 1.288 110.085 108.800 -0.006 0.000 2.361 170 G HA2 -0.273 3.687 3.960 0.000 0.000 0.294 170 G HA3 -0.273 3.687 3.960 0.000 0.000 0.294 170 G C 0.824 175.720 174.900 -0.008 0.000 1.004 170 G CA 0.382 45.480 45.100 -0.004 0.000 0.870 170 G HN 0.324 nan 8.290 nan 0.000 0.510 171 I N -0.619 119.932 120.570 -0.031 0.000 2.585 171 I HA 0.181 4.351 4.170 0.000 0.000 0.254 171 I C 1.918 177.979 176.117 -0.094 0.000 1.129 171 I CA 0.110 61.383 61.300 -0.044 0.000 1.455 171 I CB -0.861 37.097 38.000 -0.069 0.000 1.111 171 I HN 0.302 nan 8.210 nan 0.000 0.433 172 L N 3.384 124.516 121.223 -0.152 0.000 2.584 172 L HA -0.070 4.270 4.340 0.000 0.000 0.272 172 L C 0.943 177.826 176.870 0.021 0.000 1.195 172 L CA 0.584 55.307 54.840 -0.195 0.000 0.920 172 L CB 0.366 42.329 42.059 -0.160 0.000 1.173 172 L HN 0.180 nan 8.230 nan 0.000 0.489 173 K N 4.425 124.993 120.400 0.280 0.000 2.387 173 K HA 0.200 4.520 4.320 0.000 0.000 0.203 173 K C -0.484 176.203 176.600 0.144 0.000 1.030 173 K CA 0.134 56.548 56.287 0.212 0.000 1.099 173 K CB 0.927 33.545 32.500 0.197 0.000 0.863 173 K HN 0.477 nan 8.250 nan 0.000 0.529 174 V N 1.116 121.123 119.914 0.156 0.000 2.851 174 V HA 0.436 4.557 4.120 0.000 0.000 0.307 174 V C -2.965 173.155 176.094 0.043 0.000 1.129 174 V CA -2.356 59.989 62.300 0.075 0.000 0.932 174 V CB 2.577 34.425 31.823 0.041 0.000 1.024 174 V HN -0.097 nan 8.190 nan 0.000 0.426 175 P HA 0.272 nan 4.420 nan 0.000 0.261 175 P C -0.481 176.811 177.300 -0.012 0.000 1.183 175 P CA 0.545 63.677 63.100 0.054 0.000 0.761 175 P CB 0.845 32.666 31.700 0.201 0.000 0.785 176 A N 4.526 127.272 122.820 -0.122 0.000 2.354 176 A HA 0.765 5.085 4.320 0.000 0.000 0.321 176 A C -0.488 177.007 177.584 -0.149 0.000 1.125 176 A CA -0.933 51.016 52.037 -0.146 0.000 0.799 176 A CB 1.198 20.075 19.000 -0.205 0.000 1.293 176 A HN 0.498 nan 8.150 nan 0.000 0.452 177 I N 1.729 122.233 120.570 -0.110 0.000 2.436 177 I HA 0.204 4.375 4.170 0.000 0.000 0.289 177 I C -0.527 175.543 176.117 -0.078 0.000 1.010 177 I CA -0.714 60.554 61.300 -0.052 0.000 1.098 177 I CB 1.929 39.907 38.000 -0.036 0.000 1.266 177 I HN 0.709 nan 8.210 nan 0.000 0.434 178 N N 6.553 125.191 118.700 -0.103 0.000 2.555 178 N HA 0.110 4.851 4.740 0.000 0.000 0.244 178 N C 0.465 176.054 175.510 0.132 0.000 1.114 178 N CA -0.013 53.005 53.050 -0.054 0.000 0.963 178 N CB 1.060 39.441 38.487 -0.177 0.000 1.276 178 N HN 0.390 nan 8.380 nan 0.000 0.510 179 V N 3.479 123.451 119.914 0.098 0.000 2.488 179 V HA -0.155 3.965 4.120 0.000 0.000 0.246 179 V C 2.164 178.345 176.094 0.144 0.000 1.046 179 V CA 1.562 63.940 62.300 0.130 0.000 1.053 179 V CB -0.919 30.965 31.823 0.101 0.000 0.679 179 V HN 0.718 nan 8.190 nan 0.000 0.458 180 N N 0.510 119.286 118.700 0.126 0.000 2.192 180 N HA -0.210 4.531 4.740 0.000 0.000 0.188 180 N C 1.122 176.722 175.510 0.150 0.000 1.013 180 N CA 1.503 54.626 53.050 0.122 0.000 0.863 180 N CB -0.103 38.443 38.487 0.099 0.000 0.990 180 N HN 0.360 nan 8.380 nan 0.000 0.430 181 D N -0.020 120.519 120.400 0.232 0.000 2.538 181 D HA 0.118 4.758 4.640 0.000 0.000 0.234 181 D C -0.651 175.744 176.300 0.159 0.000 1.191 181 D CA 0.184 54.331 54.000 0.244 0.000 0.828 181 D CB 0.077 41.165 40.800 0.481 0.000 0.981 181 D HN 0.139 nan 8.370 nan 0.000 0.490 182 S N -0.589 115.194 115.700 0.138 0.000 2.554 182 S HA 0.152 4.623 4.470 0.000 0.000 0.278 182 S C 1.834 176.460 174.600 0.043 0.000 1.242 182 S CA -0.762 57.489 58.200 0.085 0.000 1.051 182 S CB 2.242 65.497 63.200 0.092 0.000 0.986 182 S HN -0.075 nan 8.310 nan 0.000 0.502 183 V N 3.463 123.374 119.914 -0.004 0.000 2.282 183 V HA -0.231 3.889 4.120 0.000 0.000 0.249 183 V C 2.574 178.739 176.094 0.118 0.000 1.057 183 V CA 2.488 64.780 62.300 -0.014 0.000 1.032 183 V CB -1.515 30.143 31.823 -0.274 0.000 0.645 183 V HN 1.045 nan 8.190 nan 0.000 0.447 184 T N -2.525 112.006 114.554 -0.038 0.000 3.007 184 T HA -0.120 4.231 4.350 0.000 0.000 0.270 184 T C 1.740 176.411 174.700 -0.047 0.000 1.107 184 T CA 1.001 62.947 62.100 -0.256 0.000 1.118 184 T CB 0.017 68.655 68.868 -0.384 0.000 0.889 184 T HN 0.283 nan 8.240 nan 0.000 0.506 185 K N 1.294 121.726 120.400 0.053 0.000 2.054 185 K HA 0.246 4.566 4.320 0.000 0.000 0.207 185 K C 2.690 179.351 176.600 0.102 0.000 1.031 185 K CA 0.900 57.227 56.287 0.067 0.000 0.952 185 K CB -0.778 31.766 32.500 0.073 0.000 0.775 185 K HN 0.247 nan 8.250 nan 0.000 0.447 186 S N 1.321 117.070 115.700 0.083 0.000 2.353 186 S HA -0.089 4.381 4.470 0.000 0.000 0.222 186 S C 1.567 176.139 174.600 -0.047 0.000 1.035 186 S CA 1.389 59.608 58.200 0.031 0.000 1.025 186 S CB -0.052 63.164 63.200 0.027 0.000 0.902 186 S HN 0.251 nan 8.310 nan 0.000 0.440 187 K N -0.078 120.292 120.400 -0.050 0.000 2.439 187 K HA 0.046 4.367 4.320 0.000 0.000 0.197 187 K C 1.034 177.220 176.600 -0.689 0.000 1.041 187 K CA 0.729 56.812 56.287 -0.341 0.000 0.970 187 K CB -0.272 32.014 32.500 -0.357 0.000 0.773 187 K HN 0.462 nan 8.250 nan 0.000 0.479 188 F N 0.309 120.110 119.950 -0.249 0.000 2.577 188 F HA 0.072 4.600 4.527 0.000 0.000 0.276 188 F C 2.134 177.860 175.800 -0.122 0.000 1.032 188 F CA -0.025 57.888 58.000 -0.145 0.000 1.297 188 F CB -0.196 38.809 39.000 0.008 0.000 1.061 188 F HN -0.042 nan 8.300 nan 0.000 0.680 189 D N 0.801 121.246 120.400 0.076 0.000 2.087 189 D HA -0.142 4.498 4.640 0.000 0.000 0.201 189 D C 1.440 177.710 176.300 -0.050 0.000 0.980 189 D CA 1.574 55.585 54.000 0.018 0.000 0.849 189 D CB -0.208 40.640 40.800 0.080 0.000 1.001 189 D HN 0.052 nan 8.370 nan 0.000 0.452 190 N N 0.620 119.326 118.700 0.010 0.000 2.104 190 N HA -0.138 4.603 4.740 0.000 0.000 0.190 190 N C 1.746 177.190 175.510 -0.111 0.000 1.024 190 N CA 0.696 53.754 53.050 0.014 0.000 0.853 190 N CB -0.557 37.928 38.487 -0.002 0.000 1.008 190 N HN 0.266 nan 8.380 nan 0.000 0.424 191 L N -0.624 120.456 121.223 -0.239 0.000 2.022 191 L HA 0.012 4.352 4.340 0.000 0.000 0.204 191 L C 1.636 178.353 176.870 -0.255 0.000 1.076 191 L CA 1.507 56.142 54.840 -0.341 0.000 0.749 191 L CB -0.779 40.915 42.059 -0.609 0.000 0.903 191 L HN 0.024 nan 8.230 nan 0.000 0.439 192 Y N 0.063 120.266 120.300 -0.162 0.000 2.314 192 Y HA 0.130 4.681 4.550 0.001 0.000 0.293 192 Y C 2.439 178.212 175.900 -0.212 0.000 1.129 192 Y CA 0.566 58.581 58.100 -0.143 0.000 1.201 192 Y CB -1.442 36.970 38.460 -0.079 0.000 0.999 192 Y HN 0.255 nan 8.280 nan 0.000 0.541 193 G N -1.152 107.473 108.800 -0.292 0.000 2.404 193 G HA2 -0.208 3.752 3.960 0.000 0.000 0.214 193 G HA3 -0.208 3.752 3.960 0.000 0.000 0.214 193 G C 1.814 176.374 174.900 -0.568 0.000 1.189 193 G CA 1.091 45.710 45.100 -0.803 0.000 0.789 193 G HN 0.432 nan 8.290 nan 0.000 0.533 194 C N -0.048 119.035 119.300 -0.362 0.000 2.411 194 C HA 0.029 4.489 4.460 0.000 0.000 0.279 194 C C 2.847 177.855 174.990 0.030 0.000 1.288 194 C CA 0.890 59.934 59.018 0.044 0.000 1.764 194 C CB -0.873 26.919 27.740 0.088 0.000 1.974 194 C HN 0.556 nan 8.230 nan 0.000 0.498 195 R N 0.936 121.433 120.500 -0.005 0.000 2.103 195 R HA -0.162 4.178 4.340 0.000 0.000 0.242 195 R C 2.050 178.388 176.300 0.064 0.000 1.142 195 R CA 1.807 57.929 56.100 0.037 0.000 0.960 195 R CB -0.158 30.174 30.300 0.053 0.000 0.858 195 R HN 0.642 nan 8.270 nan 0.000 0.439 196 E N -0.790 119.440 120.200 0.050 0.000 2.140 196 E HA -0.067 4.283 4.350 0.000 0.000 0.191 196 E C 1.881 178.544 176.600 0.105 0.000 0.973 196 E CA 1.085 57.532 56.400 0.079 0.000 0.829 196 E CB 0.192 29.927 29.700 0.058 0.000 0.781 196 E HN 0.379 nan 8.360 nan 0.000 0.466 197 S N 1.103 116.875 115.700 0.119 0.000 2.470 197 S HA -0.064 4.406 4.470 0.000 0.000 0.225 197 S C 2.052 176.726 174.600 0.124 0.000 1.006 197 S CA 0.159 58.454 58.200 0.157 0.000 0.934 197 S CB -0.071 63.310 63.200 0.302 0.000 0.778 197 S HN 0.154 nan 8.310 nan 0.000 0.517 198 L N 2.037 123.329 121.223 0.115 0.000 1.961 198 L HA 0.053 4.393 4.340 0.000 0.000 0.210 198 L C 2.249 179.168 176.870 0.082 0.000 1.072 198 L CA 1.802 56.697 54.840 0.093 0.000 0.749 198 L CB -0.775 41.335 42.059 0.085 0.000 0.889 198 L HN 0.245 nan 8.230 nan 0.000 0.432 199 I N 0.112 120.742 120.570 0.101 0.000 2.248 199 I HA -0.308 3.863 4.170 0.000 0.000 0.248 199 I C 2.245 178.387 176.117 0.043 0.000 1.107 199 I CA 1.551 62.898 61.300 0.079 0.000 1.373 199 I CB -1.483 36.606 38.000 0.148 0.000 1.055 199 I HN 0.420 nan 8.210 nan 0.000 0.418 200 D N 1.112 121.551 120.400 0.065 0.000 2.087 200 D HA -0.130 4.510 4.640 0.000 0.000 0.192 200 D C 2.279 178.600 176.300 0.036 0.000 0.993 200 D CA 1.761 55.791 54.000 0.050 0.000 0.828 200 D CB -0.475 40.366 40.800 0.069 0.000 0.968 200 D HN 0.335 nan 8.370 nan 0.000 0.448 201 G N 0.551 109.377 108.800 0.043 0.000 2.440 201 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 201 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 201 G C 1.854 176.768 174.900 0.024 0.000 1.154 201 G CA 0.646 45.765 45.100 0.032 0.000 0.767 201 G HN 0.302 nan 8.290 nan 0.000 0.552 202 I N 0.219 120.805 120.570 0.026 0.000 2.133 202 I HA -0.143 4.027 4.170 0.000 0.000 0.238 202 I C 2.860 178.978 176.117 0.001 0.000 1.074 202 I CA 1.216 62.527 61.300 0.018 0.000 1.342 202 I CB -0.240 37.770 38.000 0.016 0.000 1.053 202 I HN 0.093 nan 8.210 nan 0.000 0.404 203 K N 0.781 121.172 120.400 -0.016 0.000 1.991 203 K HA -0.194 4.126 4.320 0.000 0.000 0.212 203 K C 2.222 178.814 176.600 -0.014 0.000 1.049 203 K CA 1.493 57.761 56.287 -0.032 0.000 0.932 203 K CB -0.469 31.998 32.500 -0.055 0.000 0.717 203 K HN 0.273 nan 8.250 nan 0.000 0.441 204 R N 0.308 120.807 120.500 -0.002 0.000 2.139 204 R HA -0.156 4.184 4.340 0.000 0.000 0.243 204 R C 2.308 178.609 176.300 0.002 0.000 1.145 204 R CA 1.386 57.488 56.100 0.005 0.000 0.976 204 R CB -0.231 30.078 30.300 0.015 0.000 0.866 204 R HN 0.265 nan 8.270 nan 0.000 0.449 205 A N -0.228 122.593 122.820 0.002 0.000 1.850 205 A HA -0.099 4.222 4.320 0.000 0.000 0.212 205 A C 2.146 179.732 177.584 0.004 0.000 1.208 205 A CA 1.656 53.694 52.037 0.001 0.000 0.609 205 A CB -0.489 18.514 19.000 0.005 0.000 0.860 205 A HN 0.443 nan 8.150 nan 0.000 0.448 206 T N -4.997 109.561 114.554 0.007 0.000 3.015 206 T HA 0.188 4.538 4.350 0.000 0.000 0.250 206 T C 0.383 175.081 174.700 -0.003 0.000 1.057 206 T CA 1.023 63.128 62.100 0.008 0.000 1.066 206 T CB -0.105 68.775 68.868 0.020 0.000 0.959 206 T HN 0.360 nan 8.240 nan 0.000 0.488 207 D N 0.154 120.546 120.400 -0.014 0.000 2.870 207 D HA -0.129 4.511 4.640 0.000 0.000 0.228 207 D C -0.207 176.073 176.300 -0.034 0.000 1.147 207 D CA 0.642 54.627 54.000 -0.026 0.000 0.757 207 D CB -1.552 39.237 40.800 -0.018 0.000 1.091 207 D HN 0.515 nan 8.370 nan 0.000 0.429 208 V N 0.379 120.273 119.914 -0.033 0.000 2.953 208 V HA 0.403 4.523 4.120 0.000 0.000 0.304 208 V C 0.474 176.529 176.094 -0.065 0.000 1.073 208 V CA -0.492 61.787 62.300 -0.034 0.000 1.064 208 V CB 1.556 33.370 31.823 -0.015 0.000 1.047 208 V HN 0.283 nan 8.190 nan 0.000 0.478 209 M N 5.836 125.402 119.600 -0.056 0.000 2.146 209 M HA 0.309 4.790 4.480 0.000 0.000 0.357 209 M C 0.288 176.550 176.300 -0.064 0.000 1.261 209 M CA -0.308 54.947 55.300 -0.075 0.000 1.106 209 M CB 0.897 33.470 32.600 -0.045 0.000 1.612 209 M HN 0.620 nan 8.290 nan 0.000 0.470 210 I N 3.343 123.853 120.570 -0.100 0.000 2.406 210 I HA 0.049 4.220 4.170 0.000 0.000 0.249 210 I C 1.357 177.486 176.117 0.021 0.000 1.122 210 I CA 0.515 61.792 61.300 -0.038 0.000 1.431 210 I CB -1.779 36.197 38.000 -0.040 0.000 1.087 210 I HN 0.808 nan 8.210 nan 0.000 0.424 211 A N 0.875 123.714 122.820 0.033 0.000 2.567 211 A HA 0.327 4.647 4.320 0.000 0.000 0.240 211 A C 1.593 179.195 177.584 0.030 0.000 1.053 211 A CA 0.901 52.973 52.037 0.057 0.000 0.755 211 A CB -0.577 18.459 19.000 0.060 0.000 0.978 211 A HN 0.828 nan 8.150 nan 0.000 0.507 212 G N 1.592 110.411 108.800 0.032 0.000 2.184 212 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 212 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 212 G C 0.277 175.182 174.900 0.009 0.000 0.975 212 G CA 1.037 46.148 45.100 0.018 0.000 0.642 212 G HN 0.885 nan 8.290 nan 0.000 0.536 213 K N -0.143 120.262 120.400 0.008 0.000 2.123 213 K HA 0.597 4.918 4.320 0.000 0.000 0.259 213 K C 0.179 176.768 176.600 -0.018 0.000 0.960 213 K CA -0.771 55.512 56.287 -0.006 0.000 0.872 213 K CB 2.214 34.709 32.500 -0.010 0.000 1.079 213 K HN 0.001 nan 8.250 nan 0.000 0.440 214 V N 2.832 122.721 119.914 -0.042 0.000 2.368 214 V HA 0.295 4.415 4.120 0.000 0.000 0.266 214 V C -0.086 175.924 176.094 -0.140 0.000 1.045 214 V CA -0.659 61.600 62.300 -0.070 0.000 0.899 214 V CB 0.691 32.472 31.823 -0.071 0.000 1.006 214 V HN 0.821 nan 8.190 nan 0.000 0.470 215 A N 5.423 128.168 122.820 -0.125 0.000 2.292 215 A HA 0.800 5.120 4.320 0.000 0.000 0.319 215 A C -0.512 176.932 177.584 -0.233 0.000 1.206 215 A CA -0.500 51.427 52.037 -0.183 0.000 0.835 215 A CB 1.247 20.198 19.000 -0.081 0.000 1.164 215 A HN 0.623 nan 8.150 nan 0.000 0.505 216 V N 3.074 122.752 119.914 -0.393 0.000 2.398 216 V HA 0.429 4.549 4.120 0.000 0.000 0.286 216 V C -0.338 175.650 176.094 -0.176 0.000 1.026 216 V CA -0.466 61.637 62.300 -0.329 0.000 0.868 216 V CB 1.402 32.910 31.823 -0.525 0.000 0.982 216 V HN 0.605 nan 8.190 nan 0.000 0.443 217 V N 4.229 124.077 119.914 -0.110 0.000 2.378 217 V HA 0.661 4.781 4.120 0.000 0.000 0.288 217 V C 0.419 176.493 176.094 -0.033 0.000 1.016 217 V CA -0.593 61.672 62.300 -0.058 0.000 0.840 217 V CB 1.698 33.481 31.823 -0.066 0.000 0.994 217 V HN 0.973 nan 8.190 nan 0.000 0.431 218 A N 4.119 126.936 122.820 -0.005 0.000 2.269 218 A HA 0.797 5.117 4.320 0.000 0.000 0.302 218 A C 0.671 178.267 177.584 0.019 0.000 1.266 218 A CA 0.389 52.427 52.037 0.001 0.000 0.894 218 A CB -0.012 18.989 19.000 0.002 0.000 1.147 218 A HN 2.020 nan 8.150 nan 0.000 0.537 219 G N 0.688 109.507 108.800 0.033 0.000 3.225 219 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 219 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 219 G C -0.699 174.266 174.900 0.109 0.000 1.105 219 G CA -0.300 44.835 45.100 0.057 0.000 0.831 219 G HN 1.379 nan 8.290 nan 0.000 0.578 220 Y N 2.900 123.169 120.300 -0.052 0.000 2.722 220 Y HA 0.516 5.066 4.550 0.000 0.000 0.314 220 Y C 1.349 177.220 175.900 -0.049 0.000 1.008 220 Y CA 0.136 58.194 58.100 -0.070 0.000 1.294 220 Y CB 0.041 38.458 38.460 -0.072 0.000 1.231 220 Y HN 0.903 nan 8.280 nan 0.000 0.558 221 G N -0.077 108.656 108.800 -0.112 0.000 2.489 221 G HA2 -0.017 3.944 3.960 0.000 0.000 0.271 221 G HA3 -0.017 3.944 3.960 0.000 0.000 0.271 221 G C 0.664 175.418 174.900 -0.244 0.000 1.427 221 G CA -0.019 45.001 45.100 -0.133 0.000 1.057 221 G HN 0.270 nan 8.290 nan 0.000 0.532 222 D N -1.161 119.130 120.400 -0.181 0.000 2.144 222 D HA -0.126 4.514 4.640 0.000 0.000 0.199 222 D C 2.661 178.848 176.300 -0.189 0.000 0.984 222 D CA 0.785 54.657 54.000 -0.214 0.000 0.834 222 D CB -0.059 40.641 40.800 -0.166 0.000 0.955 222 D HN 0.054 nan 8.370 nan 0.000 0.465 223 V N 1.028 120.874 119.914 -0.113 0.000 2.379 223 V HA -0.112 4.008 4.120 0.000 0.000 0.245 223 V C 2.578 178.618 176.094 -0.090 0.000 1.044 223 V CA 1.939 64.201 62.300 -0.063 0.000 1.036 223 V CB -0.757 31.065 31.823 -0.001 0.000 0.664 223 V HN 0.218 nan 8.190 nan 0.000 0.453 224 G N -0.374 108.355 108.800 -0.120 0.000 2.422 224 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 224 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 224 G C 1.669 176.433 174.900 -0.227 0.000 1.146 224 G CA 0.810 45.840 45.100 -0.117 0.000 0.769 224 G HN 0.460 nan 8.290 nan 0.000 0.547 225 K N 0.030 120.162 120.400 -0.448 0.000 2.057 225 K HA -0.006 4.314 4.320 0.000 0.000 0.206 225 K C 2.740 179.214 176.600 -0.210 0.000 1.050 225 K CA 0.978 56.950 56.287 -0.525 0.000 0.935 225 K CB -0.338 31.802 32.500 -0.600 0.000 0.715 225 K HN 0.265 nan 8.250 nan 0.000 0.439 226 G N 0.554 109.252 108.800 -0.170 0.000 2.403 226 G HA2 -0.219 3.742 3.960 0.000 0.000 0.216 226 G HA3 -0.219 3.742 3.960 0.000 0.000 0.216 226 G C 1.572 176.456 174.900 -0.026 0.000 1.154 226 G CA 0.751 45.801 45.100 -0.083 0.000 0.784 226 G HN 0.298 nan 8.290 nan 0.000 0.538 227 C N 0.812 120.093 119.300 -0.031 0.000 2.462 227 C HA 0.222 4.682 4.460 0.000 0.000 0.278 227 C C 3.526 178.523 174.990 0.012 0.000 1.253 227 C CA 0.851 59.873 59.018 0.006 0.000 1.713 227 C CB -0.915 26.825 27.740 0.001 0.000 2.049 227 C HN 0.563 nan 8.230 nan 0.000 0.477 228 A N 0.018 122.819 122.820 -0.032 0.000 1.859 228 A HA -0.327 3.994 4.320 0.000 0.000 0.217 228 A C 2.145 179.784 177.584 0.092 0.000 1.198 228 A CA 2.254 54.255 52.037 -0.058 0.000 0.629 228 A CB -1.049 17.779 19.000 -0.287 0.000 0.830 228 A HN 0.732 nan 8.150 nan 0.000 0.446 229 Q N -0.709 119.166 119.800 0.125 0.000 2.112 229 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 229 Q C 2.227 178.280 176.000 0.088 0.000 0.987 229 Q CA 1.953 57.853 55.803 0.161 0.000 0.858 229 Q CB -0.391 28.411 28.738 0.107 0.000 0.905 229 Q HN 0.650 nan 8.270 nan 0.000 0.420 230 A N 0.674 123.535 122.820 0.068 0.000 1.841 230 A HA -0.218 4.102 4.320 0.000 0.000 0.216 230 A C 2.056 179.721 177.584 0.134 0.000 1.199 230 A CA 1.738 53.818 52.037 0.071 0.000 0.621 230 A CB -1.002 18.065 19.000 0.112 0.000 0.835 230 A HN 0.441 nan 8.150 nan 0.000 0.445 231 L N -0.852 120.469 121.223 0.164 0.000 2.012 231 L HA -0.217 4.123 4.340 0.000 0.000 0.210 231 L C 2.822 179.795 176.870 0.172 0.000 1.073 231 L CA 1.817 56.772 54.840 0.192 0.000 0.748 231 L CB -0.632 41.494 42.059 0.112 0.000 0.891 231 L HN 0.439 nan 8.230 nan 0.000 0.431 232 R N 0.921 121.511 120.500 0.151 0.000 2.117 232 R HA -0.165 4.175 4.340 0.000 0.000 0.243 232 R C 2.042 178.380 176.300 0.064 0.000 1.143 232 R CA 1.789 57.973 56.100 0.139 0.000 0.968 232 R CB -0.719 29.720 30.300 0.231 0.000 0.863 232 R HN 0.445 nan 8.270 nan 0.000 0.444 233 G N -0.946 107.855 108.800 0.003 0.000 2.598 233 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 233 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 233 G C 0.841 175.628 174.900 -0.187 0.000 1.131 233 G CA 0.016 45.038 45.100 -0.130 0.000 0.785 233 G HN 0.281 nan 8.290 nan 0.000 0.539 234 F N 0.068 120.033 119.950 0.025 0.000 2.695 234 F HA 0.364 4.891 4.527 0.001 0.000 0.303 234 F C 1.847 177.655 175.800 0.013 0.000 1.091 234 F CA -0.030 57.981 58.000 0.017 0.000 1.300 234 F CB 0.797 39.808 39.000 0.018 0.000 1.071 234 F HN 0.218 nan 8.300 nan 0.000 0.578 235 G N 0.142 109.039 108.800 0.162 0.000 2.148 235 G HA2 0.014 3.974 3.960 0.000 0.000 0.203 235 G HA3 0.014 3.974 3.960 0.000 0.000 0.203 235 G C 0.143 175.092 174.900 0.082 0.000 0.993 235 G CA -0.224 44.936 45.100 0.100 0.000 0.661 235 G HN 0.564 nan 8.290 nan 0.000 0.518 236 A N -0.130 122.749 122.820 0.098 0.000 2.304 236 A HA 0.840 5.160 4.320 0.000 0.000 0.301 236 A C 0.497 178.116 177.584 0.058 0.000 1.132 236 A CA -0.116 51.961 52.037 0.066 0.000 0.819 236 A CB 0.649 19.690 19.000 0.067 0.000 1.094 236 A HN 0.736 nan 8.150 nan 0.000 0.492 237 R N 2.211 122.731 120.500 0.032 0.000 2.205 237 R HA 0.452 4.792 4.340 0.000 0.000 0.342 237 R C -1.310 175.010 176.300 0.034 0.000 1.058 237 R CA -0.228 55.893 56.100 0.034 0.000 0.904 237 R CB 0.148 30.454 30.300 0.010 0.000 1.089 237 R HN 0.467 nan 8.270 nan 0.000 0.471 238 V N 7.021 126.995 119.914 0.100 0.000 2.461 238 V HA 0.269 4.389 4.120 0.000 0.000 0.275 238 V C 0.503 176.642 176.094 0.076 0.000 1.047 238 V CA -0.310 62.038 62.300 0.080 0.000 0.955 238 V CB 1.177 33.080 31.823 0.133 0.000 0.988 238 V HN 0.695 nan 8.190 nan 0.000 0.471 239 I N 5.762 126.313 120.570 -0.033 0.000 2.404 239 I HA 0.495 4.666 4.170 0.000 0.000 0.293 239 I C -0.521 175.539 176.117 -0.095 0.000 0.992 239 I CA -0.460 60.813 61.300 -0.044 0.000 1.149 239 I CB 1.971 39.932 38.000 -0.065 0.000 1.315 239 I HN 0.454 nan 8.210 nan 0.000 0.446 240 I N 4.593 125.099 120.570 -0.108 0.000 2.493 240 I HA 0.354 4.524 4.170 0.000 0.000 0.298 240 I C 0.171 176.232 176.117 -0.093 0.000 0.998 240 I CA -0.155 61.064 61.300 -0.135 0.000 1.137 240 I CB 2.275 40.119 38.000 -0.259 0.000 1.310 240 I HN 0.564 nan 8.210 nan 0.000 0.445 241 T N 2.417 116.933 114.554 -0.065 0.000 2.841 241 T HA 0.689 5.039 4.350 0.000 0.000 0.283 241 T C -0.625 174.061 174.700 -0.024 0.000 1.000 241 T CA -0.628 61.445 62.100 -0.046 0.000 0.977 241 T CB 1.839 70.680 68.868 -0.045 0.000 0.979 241 T HN 0.495 nan 8.240 nan 0.000 0.446 242 E N 1.551 121.740 120.200 -0.018 0.000 2.430 242 E HA 0.381 4.731 4.350 0.000 0.000 0.279 242 E C 0.218 176.821 176.600 0.005 0.000 1.003 242 E CA -0.592 55.810 56.400 0.004 0.000 0.801 242 E CB 2.165 31.872 29.700 0.011 0.000 1.313 242 E HN 0.815 nan 8.360 nan 0.000 0.459 243 I N -2.762 117.819 120.570 0.018 0.000 4.187 243 I HA 0.358 4.528 4.170 0.000 0.000 0.326 243 I C 0.547 176.676 176.117 0.019 0.000 1.302 243 I CA -0.093 61.217 61.300 0.017 0.000 1.196 243 I CB 0.648 38.661 38.000 0.022 0.000 1.095 243 I HN 0.061 nan 8.210 nan 0.000 0.411 244 D N 3.364 123.779 120.400 0.026 0.000 2.274 244 D HA 0.258 4.898 4.640 0.000 0.000 0.239 244 D C -1.589 174.724 176.300 0.021 0.000 1.104 244 D CA -2.349 51.667 54.000 0.026 0.000 0.840 244 D CB 2.091 42.913 40.800 0.037 0.000 1.100 244 D HN -0.009 nan 8.370 nan 0.000 0.477 245 P HA -0.056 nan 4.420 nan 0.000 0.221 245 P C 1.733 179.040 177.300 0.012 0.000 1.150 245 P CA 0.637 63.742 63.100 0.008 0.000 0.800 245 P CB 0.646 32.348 31.700 0.004 0.000 0.787 246 I N -0.152 120.430 120.570 0.020 0.000 2.353 246 I HA -0.129 4.041 4.170 0.000 0.000 0.248 246 I C 2.258 178.406 176.117 0.052 0.000 1.119 246 I CA 1.003 62.319 61.300 0.027 0.000 1.417 246 I CB -0.590 37.423 38.000 0.022 0.000 1.078 246 I HN -0.055 nan 8.210 nan 0.000 0.421 247 N N 0.988 119.731 118.700 0.071 0.000 2.409 247 N HA -0.034 4.706 4.740 0.000 0.000 0.179 247 N C 1.847 177.421 175.510 0.106 0.000 1.032 247 N CA 1.171 54.311 53.050 0.149 0.000 0.898 247 N CB 0.161 38.742 38.487 0.156 0.000 0.971 247 N HN 0.301 nan 8.380 nan 0.000 0.441 248 A N 0.865 123.697 122.820 0.020 0.000 1.930 248 A HA -0.037 4.283 4.320 0.000 0.000 0.215 248 A C 2.147 179.690 177.584 -0.068 0.000 1.176 248 A CA 0.613 52.618 52.037 -0.054 0.000 0.632 248 A CB -0.397 18.584 19.000 -0.032 0.000 0.819 248 A HN 0.155 nan 8.150 nan 0.000 0.445 249 L N 0.149 121.360 121.223 -0.020 0.000 2.056 249 L HA -0.159 4.182 4.340 0.000 0.000 0.207 249 L C 2.504 179.369 176.870 -0.007 0.000 1.078 249 L CA 2.012 56.843 54.840 -0.015 0.000 0.749 249 L CB -0.784 41.276 42.059 0.002 0.000 0.901 249 L HN 0.494 nan 8.230 nan 0.000 0.433 250 Q N -0.635 119.185 119.800 0.034 0.000 2.061 250 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 250 Q C 2.235 178.259 176.000 0.039 0.000 0.984 250 Q CA 1.819 57.684 55.803 0.103 0.000 0.846 250 Q CB -0.513 28.382 28.738 0.262 0.000 0.902 250 Q HN 0.653 nan 8.270 nan 0.000 0.421 251 A N 1.560 124.232 122.820 -0.248 0.000 1.851 251 A HA -0.191 4.129 4.320 0.000 0.000 0.216 251 A C 2.419 179.962 177.584 -0.069 0.000 1.195 251 A CA 1.961 53.724 52.037 -0.457 0.000 0.622 251 A CB -1.088 17.382 19.000 -0.882 0.000 0.831 251 A HN 0.425 nan 8.150 nan 0.000 0.444 252 A N -1.158 121.610 122.820 -0.087 0.000 1.917 252 A HA -0.188 4.133 4.320 0.000 0.000 0.219 252 A C 2.108 179.668 177.584 -0.039 0.000 1.182 252 A CA 2.186 54.195 52.037 -0.047 0.000 0.633 252 A CB -0.523 18.451 19.000 -0.044 0.000 0.819 252 A HN 0.440 nan 8.150 nan 0.000 0.448 253 M N -0.319 119.267 119.600 -0.024 0.000 2.460 253 M HA -0.034 4.447 4.480 0.000 0.000 0.263 253 M C 1.017 177.301 176.300 -0.026 0.000 1.071 253 M CA 0.943 56.234 55.300 -0.016 0.000 1.096 253 M CB -0.942 31.662 32.600 0.006 0.000 1.408 253 M HN 0.346 nan 8.290 nan 0.000 0.463 254 E N -0.636 119.548 120.200 -0.027 0.000 2.474 254 E HA 0.246 4.596 4.350 0.000 0.000 0.195 254 E C 1.208 177.613 176.600 -0.324 0.000 1.039 254 E CA 0.442 56.785 56.400 -0.094 0.000 0.881 254 E CB 0.212 29.964 29.700 0.086 0.000 0.970 254 E HN 0.567 nan 8.360 nan 0.000 0.486 255 G N 1.151 109.812 108.800 -0.232 0.000 2.132 255 G HA2 -0.273 3.687 3.960 0.000 0.000 0.234 255 G HA3 -0.273 3.687 3.960 0.000 0.000 0.234 255 G C -0.317 174.411 174.900 -0.286 0.000 0.989 255 G CA -0.086 44.860 45.100 -0.256 0.000 0.676 255 G HN 0.163 nan 8.290 nan 0.000 0.522 256 Y N 0.489 120.735 120.300 -0.090 0.000 2.334 256 Y HA 0.560 5.110 4.550 0.000 0.000 0.328 256 Y C 0.716 176.549 175.900 -0.111 0.000 1.130 256 Y CA -1.072 56.965 58.100 -0.106 0.000 1.163 256 Y CB 1.091 39.453 38.460 -0.164 0.000 1.207 256 Y HN 0.259 nan 8.280 nan 0.000 0.471 257 E N 2.138 122.387 120.200 0.082 0.000 2.289 257 E HA 0.397 4.747 4.350 0.000 0.000 0.278 257 E C -1.488 175.104 176.600 -0.014 0.000 1.032 257 E CA -0.355 56.053 56.400 0.013 0.000 0.854 257 E CB 0.731 30.432 29.700 0.003 0.000 1.046 257 E HN 0.449 nan 8.360 nan 0.000 0.409 258 V N 5.478 125.370 119.914 -0.036 0.000 2.334 258 V HA 0.334 4.454 4.120 0.000 0.000 0.281 258 V C -0.029 176.040 176.094 -0.042 0.000 1.016 258 V CA -0.352 61.913 62.300 -0.058 0.000 0.832 258 V CB 1.196 32.974 31.823 -0.075 0.000 0.999 258 V HN 0.861 nan 8.190 nan 0.000 0.439 259 T N 1.185 115.714 114.554 -0.042 0.000 2.626 259 T HA 0.571 4.921 4.350 0.000 0.000 0.279 259 T C 0.012 174.691 174.700 -0.035 0.000 0.983 259 T CA -0.634 61.447 62.100 -0.032 0.000 1.059 259 T CB 1.776 70.628 68.868 -0.026 0.000 1.396 259 T HN 0.637 nan 8.240 nan 0.000 0.519 260 T N -1.018 113.518 114.554 -0.030 0.000 2.907 260 T HA 0.445 4.795 4.350 0.000 0.000 0.284 260 T C 1.128 175.791 174.700 -0.062 0.000 1.004 260 T CA -0.762 61.316 62.100 -0.036 0.000 1.063 260 T CB 1.139 69.996 68.868 -0.018 0.000 0.992 260 T HN 0.492 nan 8.240 nan 0.000 0.483 261 M N 1.160 120.690 119.600 -0.116 0.000 2.279 261 M HA -0.034 4.446 4.480 0.000 0.000 0.264 261 M C 1.253 177.401 176.300 -0.253 0.000 1.062 261 M CA 1.614 56.768 55.300 -0.244 0.000 1.099 261 M CB -1.035 31.282 32.600 -0.471 0.000 1.394 261 M HN 0.711 nan 8.290 nan 0.000 0.426 262 D N 0.040 120.385 120.400 -0.092 0.000 2.265 262 D HA -0.141 4.499 4.640 0.000 0.000 0.208 262 D C 1.853 178.170 176.300 0.029 0.000 0.977 262 D CA 1.006 55.038 54.000 0.055 0.000 0.871 262 D CB 0.030 40.873 40.800 0.072 0.000 0.925 262 D HN 0.472 nan 8.370 nan 0.000 0.485 263 E N -0.270 119.929 120.200 -0.001 0.000 2.175 263 E HA 0.162 4.512 4.350 0.000 0.000 0.195 263 E C 2.061 178.672 176.600 0.018 0.000 0.934 263 E CA 0.482 56.888 56.400 0.010 0.000 0.870 263 E CB -0.345 29.356 29.700 0.002 0.000 0.838 263 E HN 0.125 nan 8.360 nan 0.000 0.474 264 A N 1.775 124.598 122.820 0.005 0.000 1.933 264 A HA -0.205 4.115 4.320 0.000 0.000 0.218 264 A C 2.575 180.242 177.584 0.138 0.000 1.175 264 A CA 1.759 53.812 52.037 0.028 0.000 0.628 264 A CB -1.266 17.730 19.000 -0.006 0.000 0.814 264 A HN 0.496 nan 8.150 nan 0.000 0.444 265 C N -0.164 119.229 119.300 0.154 0.000 2.398 265 C HA -0.122 4.338 4.460 0.000 0.000 0.282 265 C C 2.183 177.315 174.990 0.236 0.000 1.275 265 C CA 1.190 60.342 59.018 0.222 0.000 1.797 265 C CB -1.383 26.314 27.740 -0.073 0.000 1.991 265 C HN 0.606 nan 8.230 nan 0.000 0.505 266 K N 0.881 121.366 120.400 0.141 0.000 2.418 266 K HA 0.024 4.344 4.320 0.000 0.000 0.195 266 K C 1.859 178.533 176.600 0.123 0.000 1.035 266 K CA 1.136 57.496 56.287 0.122 0.000 1.003 266 K CB -0.039 32.508 32.500 0.077 0.000 0.793 266 K HN 0.730 nan 8.250 nan 0.000 0.494 267 E N 0.984 121.252 120.200 0.112 0.000 2.421 267 E HA 0.050 4.400 4.350 0.000 0.000 0.209 267 E C 0.631 177.236 176.600 0.007 0.000 0.871 267 E CA -0.169 56.263 56.400 0.053 0.000 1.064 267 E CB 0.488 30.196 29.700 0.014 0.000 1.075 267 E HN 0.230 nan 8.360 nan 0.000 0.513 268 G N 0.686 109.454 108.800 -0.052 0.000 2.491 268 G HA2 -0.055 3.905 3.960 0.000 0.000 0.238 268 G HA3 -0.055 3.905 3.960 0.000 0.000 0.238 268 G C 0.280 175.065 174.900 -0.191 0.000 1.277 268 G CA -0.264 44.584 45.100 -0.420 0.000 0.851 268 G HN 0.165 nan 8.290 nan 0.000 0.573 269 N N -0.026 118.538 118.700 -0.226 0.000 2.397 269 N HA 0.139 4.879 4.740 0.000 0.000 0.190 269 N C 0.142 175.638 175.510 -0.023 0.000 1.099 269 N CA 0.323 53.353 53.050 -0.034 0.000 0.876 269 N CB 0.832 39.301 38.487 -0.031 0.000 1.143 269 N HN 0.415 nan 8.380 nan 0.000 0.468 270 I N 0.859 121.306 120.570 -0.206 0.000 2.512 270 I HA 0.291 4.462 4.170 0.000 0.000 0.287 270 I C -1.421 174.526 176.117 -0.284 0.000 1.069 270 I CA -0.565 60.677 61.300 -0.096 0.000 1.056 270 I CB 1.740 39.707 38.000 -0.055 0.000 1.229 270 I HN -0.247 nan 8.210 nan 0.000 0.429 271 F N 6.125 126.077 119.950 0.002 0.000 2.426 271 F HA 0.578 5.105 4.527 0.001 0.000 0.348 271 F C -0.157 175.637 175.800 -0.009 0.000 1.124 271 F CA -0.831 57.155 58.000 -0.024 0.000 1.008 271 F CB 1.698 40.664 39.000 -0.057 0.000 1.139 271 F HN -0.041 nan 8.300 nan 0.000 0.452 272 V N 1.866 121.840 119.914 0.100 0.000 2.444 272 V HA 0.459 4.579 4.120 0.000 0.000 0.294 272 V C -0.330 175.800 176.094 0.060 0.000 1.022 272 V CA -0.978 61.366 62.300 0.073 0.000 0.850 272 V CB 1.867 33.711 31.823 0.036 0.000 0.992 272 V HN 0.772 nan 8.190 nan 0.000 0.426 273 T N -0.449 114.143 114.554 0.063 0.000 2.801 273 T HA 0.319 4.669 4.350 0.000 0.000 0.306 273 T C 0.700 175.427 174.700 0.045 0.000 1.020 273 T CA 0.095 62.224 62.100 0.048 0.000 0.948 273 T CB 0.956 69.853 68.868 0.049 0.000 0.962 273 T HN 0.846 nan 8.240 nan 0.000 0.465 274 T N 0.070 114.645 114.554 0.035 0.000 3.145 274 T HA 0.225 4.576 4.350 0.000 0.000 0.255 274 T C 0.669 175.390 174.700 0.036 0.000 1.039 274 T CA -0.330 61.789 62.100 0.032 0.000 0.928 274 T CB -0.248 68.628 68.868 0.013 0.000 1.029 274 T HN 0.554 nan 8.240 nan 0.000 0.554 275 T N 0.854 115.432 114.554 0.040 0.000 2.824 275 T HA 0.561 4.911 4.350 0.000 0.000 0.277 275 T C 1.162 175.895 174.700 0.054 0.000 0.975 275 T CA -0.178 61.948 62.100 0.043 0.000 0.966 275 T CB 1.092 69.982 68.868 0.037 0.000 1.054 275 T HN 0.337 nan 8.240 nan 0.000 0.533 276 G N -0.622 108.210 108.800 0.052 0.000 3.993 276 G HA2 0.374 4.334 3.960 0.000 0.000 0.294 276 G HA3 0.374 4.334 3.960 0.000 0.000 0.294 276 G C -0.018 174.904 174.900 0.037 0.000 1.043 276 G CA -0.154 44.980 45.100 0.058 0.000 0.839 276 G HN 0.772 nan 8.290 nan 0.000 0.516 277 C N 0.928 120.250 119.300 0.038 0.000 2.562 277 C HA 0.795 5.256 4.460 0.000 0.000 0.332 277 C C 0.777 175.787 174.990 0.033 0.000 1.201 277 C CA -0.577 58.458 59.018 0.027 0.000 1.803 277 C CB 1.110 28.866 27.740 0.027 0.000 2.328 277 C HN 0.424 nan 8.230 nan 0.000 0.500 278 V N 1.957 121.885 119.914 0.024 0.000 3.036 278 V HA 0.510 4.630 4.120 0.000 0.000 0.308 278 V C -0.099 176.009 176.094 0.022 0.000 1.070 278 V CA -0.208 62.107 62.300 0.024 0.000 1.056 278 V CB 0.936 32.768 31.823 0.015 0.000 1.084 278 V HN 0.966 nan 8.190 nan 0.000 0.471 279 D N 0.251 120.664 120.400 0.022 0.000 2.699 279 D HA -0.169 4.472 4.640 0.000 0.000 0.239 279 D C 0.639 176.953 176.300 0.024 0.000 1.136 279 D CA 0.760 54.769 54.000 0.016 0.000 0.668 279 D CB -0.748 40.058 40.800 0.009 0.000 1.060 279 D HN 0.513 nan 8.370 nan 0.000 0.429 280 I N -0.452 120.127 120.570 0.016 0.000 2.429 280 I HA 0.039 4.209 4.170 0.000 0.000 0.247 280 I C 1.489 177.589 176.117 -0.028 0.000 1.099 280 I CA 0.839 62.139 61.300 -0.001 0.000 1.422 280 I CB -0.024 37.972 38.000 -0.006 0.000 1.112 280 I HN 0.135 nan 8.210 nan 0.000 0.430 281 I N 2.715 123.251 120.570 -0.056 0.000 2.420 281 I HA 0.220 4.391 4.170 0.000 0.000 0.282 281 I C -0.705 175.287 176.117 -0.208 0.000 1.019 281 I CA -0.420 60.780 61.300 -0.166 0.000 1.130 281 I CB 1.513 39.272 38.000 -0.401 0.000 1.262 281 I HN -0.112 nan 8.210 nan 0.000 0.454 282 L N 4.016 125.132 121.223 -0.178 0.000 2.492 282 L HA 0.555 4.895 4.340 0.000 0.000 0.263 282 L C 1.702 178.145 176.870 -0.711 0.000 1.062 282 L CA -0.094 54.493 54.840 -0.422 0.000 0.817 282 L CB 0.570 42.344 42.059 -0.475 0.000 1.441 282 L HN 0.542 nan 8.230 nan 0.000 0.493 283 G N -0.423 107.754 108.800 -1.039 0.000 2.484 283 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 283 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 283 G C 1.446 175.711 174.900 -1.058 0.000 1.130 283 G CA 0.696 44.537 45.100 -2.098 0.000 0.784 283 G HN 0.710 nan 8.290 nan 0.000 0.543 284 R N -0.573 119.476 120.500 -0.752 0.000 2.193 284 R HA 0.009 4.349 4.340 0.000 0.000 0.229 284 R C 1.811 177.839 176.300 -0.453 0.000 1.110 284 R CA 1.668 57.468 56.100 -0.500 0.000 0.988 284 R CB -0.605 29.399 30.300 -0.492 0.000 0.871 284 R HN 0.533 nan 8.270 nan 0.000 0.458 285 H N -1.227 117.587 119.070 -0.426 0.000 2.418 285 H HA 0.133 4.689 4.556 0.001 0.000 0.300 285 H C 1.350 176.409 175.328 -0.449 0.000 1.041 285 H CA 0.738 56.525 56.048 -0.435 0.000 1.364 285 H CB -0.026 29.390 29.762 -0.576 0.000 1.439 285 H HN 0.023 nan 8.280 nan 0.000 0.540 286 F N 1.888 121.592 119.950 -0.410 0.000 2.120 286 F HA -0.186 4.342 4.527 0.000 0.000 0.300 286 F C 2.111 177.812 175.800 -0.166 0.000 1.095 286 F CA 1.489 59.271 58.000 -0.363 0.000 1.249 286 F CB -0.374 38.272 39.000 -0.590 0.000 0.995 286 F HN 0.198 nan 8.300 nan 0.000 0.480 287 E N -0.997 119.203 120.200 0.001 0.000 2.401 287 E HA -0.217 4.133 4.350 0.000 0.000 0.199 287 E C 1.602 178.220 176.600 0.030 0.000 1.023 287 E CA 0.614 57.076 56.400 0.105 0.000 0.859 287 E CB -0.106 29.663 29.700 0.115 0.000 0.780 287 E HN 0.323 nan 8.360 nan 0.000 0.523 288 Q N -0.586 119.215 119.800 0.002 0.000 2.217 288 Q HA 0.219 4.559 4.340 0.000 0.000 0.217 288 Q C -0.093 175.954 176.000 0.078 0.000 0.844 288 Q CA -0.040 55.777 55.803 0.024 0.000 0.957 288 Q CB 0.611 29.358 28.738 0.015 0.000 1.127 288 Q HN 0.125 nan 8.270 nan 0.000 0.503 289 M N 0.820 120.472 119.600 0.088 0.000 2.241 289 M HA 0.176 4.656 4.480 0.000 0.000 0.335 289 M C -0.039 176.458 176.300 0.328 0.000 1.122 289 M CA 0.085 55.480 55.300 0.159 0.000 1.164 289 M CB 0.770 33.403 32.600 0.056 0.000 1.459 289 M HN -0.154 nan 8.290 nan 0.000 0.461 290 K N 1.094 121.662 120.400 0.279 0.000 2.219 290 K HA 0.064 4.384 4.320 0.000 0.000 0.258 290 K C -0.670 175.962 176.600 0.053 0.000 1.008 290 K CA -0.434 55.957 56.287 0.172 0.000 0.928 290 K CB 0.269 32.830 32.500 0.102 0.000 0.983 290 K HN 0.541 nan 8.250 nan 0.000 0.484 291 D N 1.389 121.588 120.400 -0.335 0.000 2.525 291 D HA -0.110 4.530 4.640 0.000 0.000 0.235 291 D C -0.295 175.989 176.300 -0.026 0.000 1.137 291 D CA 0.942 54.796 54.000 -0.243 0.000 0.868 291 D CB 0.254 40.840 40.800 -0.356 0.000 1.180 291 D HN 0.459 nan 8.370 nan 0.000 0.465 292 D N 1.103 121.531 120.400 0.047 0.000 2.772 292 D HA -0.194 4.446 4.640 0.000 0.000 0.233 292 D C -0.818 175.546 176.300 0.107 0.000 1.143 292 D CA 0.965 55.009 54.000 0.074 0.000 0.700 292 D CB -1.231 39.593 40.800 0.040 0.000 1.076 292 D HN 0.504 nan 8.370 nan 0.000 0.430 293 A N 0.515 123.429 122.820 0.157 0.000 2.454 293 A HA 0.441 4.762 4.320 0.000 0.000 0.260 293 A C 0.803 178.526 177.584 0.231 0.000 1.106 293 A CA -0.166 52.005 52.037 0.224 0.000 0.780 293 A CB 0.361 19.544 19.000 0.305 0.000 1.044 293 A HN 0.345 nan 8.150 nan 0.000 0.498 294 I N 3.753 124.453 120.570 0.217 0.000 2.363 294 I HA 0.148 4.319 4.170 0.000 0.000 0.292 294 I C -0.508 175.762 176.117 0.256 0.000 1.075 294 I CA 0.041 61.454 61.300 0.189 0.000 1.333 294 I CB 0.790 38.861 38.000 0.120 0.000 1.415 294 I HN 0.291 nan 8.210 nan 0.000 0.502 295 V N 6.895 126.952 119.914 0.238 0.000 2.417 295 V HA 0.496 4.617 4.120 0.000 0.000 0.291 295 V C -0.047 176.154 176.094 0.178 0.000 1.024 295 V CA -0.436 62.007 62.300 0.239 0.000 0.861 295 V CB 1.424 33.383 31.823 0.227 0.000 0.985 295 V HN 0.975 nan 8.190 nan 0.000 0.436 296 C N 2.831 122.225 119.300 0.157 0.000 3.288 296 C HA 0.876 5.336 4.460 0.000 0.000 0.318 296 C C -0.861 174.191 174.990 0.103 0.000 1.356 296 C CA -1.032 58.057 59.018 0.118 0.000 1.359 296 C CB 1.335 29.133 27.740 0.095 0.000 1.688 296 C HN 0.861 nan 8.230 nan 0.000 0.467 297 N N -0.472 118.281 118.700 0.088 0.000 2.240 297 N HA 0.692 5.433 4.740 0.000 0.000 0.302 297 N C -0.645 174.903 175.510 0.063 0.000 1.106 297 N CA -0.759 52.337 53.050 0.076 0.000 0.778 297 N CB 1.881 40.417 38.487 0.081 0.000 1.431 297 N HN 0.933 nan 8.380 nan 0.000 0.479 298 I N 0.708 121.311 120.570 0.056 0.000 4.327 298 I HA 0.482 4.653 4.170 0.000 0.000 0.331 298 I C 0.579 176.725 176.117 0.049 0.000 1.348 298 I CA -0.323 61.005 61.300 0.047 0.000 1.152 298 I CB 0.148 38.179 38.000 0.051 0.000 1.151 298 I HN 0.669 nan 8.210 nan 0.000 0.410 299 G N -0.232 108.604 108.800 0.060 0.000 2.398 299 G HA2 -0.005 3.955 3.960 0.000 0.000 0.246 299 G HA3 -0.005 3.955 3.960 0.000 0.000 0.246 299 G C 0.470 175.418 174.900 0.081 0.000 1.289 299 G CA 0.271 45.417 45.100 0.077 0.000 0.869 299 G HN 0.450 nan 8.290 nan 0.000 0.543 300 H N 2.369 121.421 119.070 -0.030 0.000 2.394 300 H HA -0.211 4.345 4.556 0.000 0.000 0.289 300 H C 0.464 175.728 175.328 -0.108 0.000 1.082 300 H CA 1.882 57.856 56.048 -0.124 0.000 1.140 300 H CB -0.332 29.260 29.762 -0.284 0.000 1.390 300 H HN 0.357 nan 8.280 nan 0.000 0.579 301 F N 1.413 121.396 119.950 0.054 0.000 2.429 301 F HA 0.105 4.633 4.527 0.001 0.000 0.348 301 F C 0.488 176.279 175.800 -0.016 0.000 1.109 301 F CA -0.509 57.470 58.000 -0.036 0.000 1.232 301 F CB 0.468 39.502 39.000 0.057 0.000 1.157 301 F HN 0.382 nan 8.300 nan 0.000 0.564 302 D N 2.585 123.104 120.400 0.197 0.000 2.517 302 D HA 0.137 4.777 4.640 0.000 0.000 0.220 302 D C 0.486 176.847 176.300 0.103 0.000 1.158 302 D CA -0.025 54.048 54.000 0.121 0.000 0.992 302 D CB 0.503 41.362 40.800 0.098 0.000 1.058 302 D HN 0.399 nan 8.370 nan 0.000 0.516 303 V N -1.169 118.807 119.914 0.104 0.000 3.398 303 V HA 0.113 4.234 4.120 0.000 0.000 0.298 303 V C 1.441 177.571 176.094 0.061 0.000 1.496 303 V CA -0.150 62.190 62.300 0.067 0.000 1.044 303 V CB 0.153 32.007 31.823 0.052 0.000 0.880 303 V HN 0.270 nan 8.190 nan 0.000 0.443 304 E N 1.978 122.220 120.200 0.070 0.000 2.060 304 E HA 0.186 4.536 4.350 0.000 0.000 0.189 304 E C 0.623 177.253 176.600 0.049 0.000 0.974 304 E CA 0.597 57.029 56.400 0.053 0.000 0.808 304 E CB 0.212 29.944 29.700 0.053 0.000 0.768 304 E HN 0.606 nan 8.360 nan 0.000 0.453 305 I N 2.422 123.036 120.570 0.073 0.000 2.396 305 I HA 0.092 4.263 4.170 0.000 0.000 0.292 305 I C -0.205 175.998 176.117 0.143 0.000 0.999 305 I CA -0.607 60.753 61.300 0.100 0.000 1.310 305 I CB 1.014 39.100 38.000 0.145 0.000 1.404 305 I HN -0.170 nan 8.210 nan 0.000 0.496 306 D N 5.346 125.867 120.400 0.201 0.000 2.494 306 D HA 0.193 4.833 4.640 0.000 0.000 0.217 306 D C 0.777 177.227 176.300 0.249 0.000 1.153 306 D CA -0.088 54.038 54.000 0.211 0.000 0.954 306 D CB 0.831 41.740 40.800 0.182 0.000 1.034 306 D HN 0.269 nan 8.370 nan 0.000 0.518 307 V N 3.256 123.257 119.914 0.145 0.000 2.591 307 V HA -0.182 3.938 4.120 0.000 0.000 0.249 307 V C 2.057 178.178 176.094 0.045 0.000 1.053 307 V CA 1.130 63.456 62.300 0.044 0.000 1.068 307 V CB -0.405 31.462 31.823 0.073 0.000 0.689 307 V HN 0.369 nan 8.190 nan 0.000 0.462 308 K N 0.049 120.507 120.400 0.097 0.000 2.074 308 K HA -0.250 4.070 4.320 0.000 0.000 0.209 308 K C 1.714 178.363 176.600 0.081 0.000 1.048 308 K CA 1.979 58.316 56.287 0.083 0.000 0.926 308 K CB -0.809 31.743 32.500 0.086 0.000 0.713 308 K HN 0.625 nan 8.250 nan 0.000 0.444 309 W N 1.288 122.551 121.300 -0.061 0.000 2.338 309 W HA -0.140 4.520 4.660 0.000 0.000 0.304 309 W C 1.522 177.931 176.519 -0.184 0.000 1.212 309 W CA 1.376 58.672 57.345 -0.082 0.000 1.264 309 W CB -0.157 29.287 29.460 -0.026 0.000 1.142 309 W HN -0.008 nan 8.180 nan 0.000 0.512 310 L N 0.758 121.985 121.223 0.007 0.000 2.012 310 L HA -0.296 4.045 4.340 0.000 0.000 0.210 310 L C 2.211 178.976 176.870 -0.175 0.000 1.073 310 L CA 1.609 56.230 54.840 -0.366 0.000 0.748 310 L CB -0.897 40.557 42.059 -1.009 0.000 0.891 310 L HN 0.051 nan 8.230 nan 0.000 0.431 311 N N -0.247 118.452 118.700 -0.001 0.000 2.396 311 N HA -0.145 4.595 4.740 0.000 0.000 0.180 311 N C 1.416 176.899 175.510 -0.045 0.000 1.028 311 N CA 1.014 54.126 53.050 0.104 0.000 0.893 311 N CB 0.041 38.597 38.487 0.114 0.000 0.967 311 N HN 0.497 nan 8.380 nan 0.000 0.440 312 E N -0.419 119.689 120.200 -0.154 0.000 2.452 312 E HA 0.174 4.524 4.350 0.000 0.000 0.197 312 E C 0.667 177.062 176.600 -0.342 0.000 1.022 312 E CA 0.087 56.367 56.400 -0.201 0.000 0.890 312 E CB 0.341 29.941 29.700 -0.167 0.000 0.918 312 E HN 0.337 nan 8.360 nan 0.000 0.496 313 N N 0.273 118.636 118.700 -0.561 0.000 2.193 313 N HA 0.129 4.870 4.740 0.000 0.000 0.210 313 N C 0.195 175.416 175.510 -0.481 0.000 1.215 313 N CA -0.011 52.617 53.050 -0.702 0.000 0.901 313 N CB 1.102 38.692 38.487 -1.495 0.000 1.060 313 N HN -0.060 nan 8.380 nan 0.000 0.508 314 A N 0.854 123.480 122.820 -0.323 0.000 2.448 314 A HA 0.179 4.499 4.320 0.000 0.000 0.239 314 A C 1.479 179.016 177.584 -0.078 0.000 1.080 314 A CA -0.072 51.898 52.037 -0.111 0.000 0.779 314 A CB 0.611 19.685 19.000 0.124 0.000 1.026 314 A HN -0.028 nan 8.150 nan 0.000 0.499 315 V N 0.344 120.239 119.914 -0.033 0.000 2.788 315 V HA 0.087 4.208 4.120 0.000 0.000 0.251 315 V C 0.929 177.007 176.094 -0.027 0.000 1.068 315 V CA 2.077 64.358 62.300 -0.031 0.000 1.090 315 V CB -0.419 31.398 31.823 -0.010 0.000 0.710 315 V HN 0.938 nan 8.190 nan 0.000 0.467 316 E N -0.195 119.995 120.200 -0.016 0.000 2.380 316 E HA 0.352 4.702 4.350 0.000 0.000 0.281 316 E C -1.254 175.297 176.600 -0.081 0.000 0.999 316 E CA -0.720 55.655 56.400 -0.042 0.000 0.800 316 E CB 1.763 31.443 29.700 -0.034 0.000 1.228 316 E HN 0.153 nan 8.360 nan 0.000 0.436 317 K N 3.002 123.307 120.400 -0.159 0.000 2.463 317 K HA 0.533 4.854 4.320 0.000 0.000 0.255 317 K C -1.942 174.502 176.600 -0.259 0.000 0.942 317 K CA -0.606 55.471 56.287 -0.349 0.000 0.814 317 K CB 1.792 34.008 32.500 -0.473 0.000 1.122 317 K HN 0.210 nan 8.250 nan 0.000 0.425 318 V N 4.196 123.961 119.914 -0.248 0.000 2.540 318 V HA 0.314 4.434 4.120 0.000 0.000 0.302 318 V C -0.565 175.437 176.094 -0.153 0.000 1.035 318 V CA -1.064 61.144 62.300 -0.153 0.000 0.873 318 V CB 1.722 33.491 31.823 -0.090 0.000 0.992 318 V HN 0.892 nan 8.190 nan 0.000 0.428 319 N N 4.660 123.292 118.700 -0.113 0.000 2.414 319 N HA 0.185 4.925 4.740 0.000 0.000 0.256 319 N C 0.516 175.994 175.510 -0.053 0.000 1.029 319 N CA -0.562 52.437 53.050 -0.086 0.000 0.948 319 N CB 1.377 39.821 38.487 -0.071 0.000 1.102 319 N HN 0.506 nan 8.380 nan 0.000 0.496 320 I N 2.732 123.278 120.570 -0.040 0.000 2.193 320 I HA -0.108 4.062 4.170 0.000 0.000 0.240 320 I C 1.142 177.246 176.117 -0.022 0.000 1.084 320 I CA 1.561 62.846 61.300 -0.024 0.000 1.365 320 I CB -0.982 37.011 38.000 -0.012 0.000 1.064 320 I HN 0.714 nan 8.210 nan 0.000 0.410 321 K N -0.246 120.139 120.400 -0.025 0.000 2.672 321 K HA 0.353 4.673 4.320 0.000 0.000 0.295 321 K C -3.149 173.429 176.600 -0.036 0.000 1.042 321 K CA -1.419 54.854 56.287 -0.024 0.000 0.869 321 K CB 0.975 33.465 32.500 -0.016 0.000 1.541 321 K HN -0.344 nan 8.250 nan 0.000 0.396 322 P HA -0.036 nan 4.420 nan 0.000 0.259 322 P C -0.896 176.341 177.300 -0.106 0.000 1.163 322 P CA 0.943 64.004 63.100 -0.065 0.000 0.760 322 P CB 0.223 31.898 31.700 -0.042 0.000 0.762 323 Q N -0.475 119.226 119.800 -0.167 0.000 2.489 323 Q HA -0.141 4.199 4.340 0.000 0.000 0.259 323 Q C -0.843 175.105 176.000 -0.087 0.000 0.934 323 Q CA 0.931 56.614 55.803 -0.200 0.000 1.131 323 Q CB -1.938 26.648 28.738 -0.255 0.000 1.472 323 Q HN 0.268 nan 8.270 nan 0.000 0.560 324 V N 0.857 120.740 119.914 -0.052 0.000 2.509 324 V HA 0.438 4.558 4.120 0.000 0.000 0.289 324 V C -0.644 175.445 176.094 -0.008 0.000 1.026 324 V CA -0.841 61.453 62.300 -0.010 0.000 0.872 324 V CB 1.973 33.790 31.823 -0.009 0.000 1.017 324 V HN 0.065 nan 8.190 nan 0.000 0.436 325 D N 3.337 123.753 120.400 0.026 0.000 2.505 325 D HA 0.480 5.120 4.640 0.000 0.000 0.249 325 D C -0.312 176.007 176.300 0.033 0.000 1.082 325 D CA -0.617 53.365 54.000 -0.030 0.000 0.839 325 D CB 2.791 43.538 40.800 -0.089 0.000 1.317 325 D HN 0.358 nan 8.370 nan 0.000 0.497 326 R N 2.297 122.768 120.500 -0.048 0.000 2.247 326 R HA 0.280 4.620 4.340 0.000 0.000 0.329 326 R C -0.868 175.422 176.300 -0.017 0.000 1.014 326 R CA -0.461 55.661 56.100 0.038 0.000 0.907 326 R CB 0.114 30.428 30.300 0.023 0.000 1.146 326 R HN 0.283 nan 8.270 nan 0.000 0.499 327 Y N 2.804 123.107 120.300 0.004 0.000 2.298 327 Y HA 0.301 4.852 4.550 0.000 0.000 0.329 327 Y C -0.042 175.866 175.900 0.012 0.000 1.293 327 Y CA -0.617 57.476 58.100 -0.011 0.000 1.388 327 Y CB 0.856 39.292 38.460 -0.039 0.000 1.309 327 Y HN 0.362 nan 8.280 nan 0.000 0.544 328 L N 2.931 124.251 121.223 0.163 0.000 2.406 328 L HA 0.478 4.818 4.340 0.000 0.000 0.270 328 L C -1.491 175.440 176.870 0.101 0.000 0.982 328 L CA -0.575 54.333 54.840 0.113 0.000 0.843 328 L CB 0.522 42.616 42.059 0.059 0.000 1.225 328 L HN 0.524 nan 8.230 nan 0.000 0.412 329 L N 4.393 125.690 121.223 0.122 0.000 2.453 329 L HA 0.318 4.659 4.340 0.000 0.000 0.261 329 L C 1.326 178.230 176.870 0.057 0.000 1.179 329 L CA -0.488 54.408 54.840 0.093 0.000 0.813 329 L CB 0.745 42.897 42.059 0.155 0.000 1.110 329 L HN 0.679 nan 8.230 nan 0.000 0.466 330 K N 1.030 121.443 120.400 0.021 0.000 2.360 330 K HA -0.168 4.152 4.320 0.000 0.000 0.201 330 K C 1.233 177.843 176.600 0.016 0.000 1.046 330 K CA 1.258 57.550 56.287 0.007 0.000 0.940 330 K CB -0.233 32.259 32.500 -0.013 0.000 0.748 330 K HN 0.593 nan 8.250 nan 0.000 0.465 331 N N -0.332 118.378 118.700 0.017 0.000 2.398 331 N HA -0.006 4.734 4.740 0.000 0.000 0.188 331 N C 1.104 176.623 175.510 0.016 0.000 1.122 331 N CA 0.979 54.014 53.050 -0.026 0.000 0.866 331 N CB 0.591 39.004 38.487 -0.124 0.000 0.970 331 N HN 0.220 nan 8.380 nan 0.000 0.462 332 G N -0.901 107.948 108.800 0.081 0.000 2.232 332 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 332 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 332 G C -0.183 174.866 174.900 0.250 0.000 0.996 332 G CA 0.034 45.220 45.100 0.144 0.000 0.626 332 G HN 0.608 nan 8.290 nan 0.000 0.509 333 H N 0.400 119.514 119.070 0.073 0.000 2.615 333 H HA 0.580 5.136 4.556 0.000 0.000 0.363 333 H C 0.514 175.899 175.328 0.096 0.000 1.148 333 H CA -0.308 55.791 56.048 0.085 0.000 1.401 333 H CB 0.797 30.618 29.762 0.098 0.000 1.461 333 H HN 0.123 nan 8.280 nan 0.000 0.588 334 R N 1.221 121.838 120.500 0.195 0.000 2.668 334 R HA 0.382 4.723 4.340 0.000 0.000 0.279 334 R C -0.954 175.453 176.300 0.179 0.000 0.976 334 R CA -0.527 55.669 56.100 0.160 0.000 0.978 334 R CB 0.951 31.314 30.300 0.105 0.000 1.133 334 R HN 0.440 nan 8.270 nan 0.000 0.484 335 I N 4.089 124.778 120.570 0.198 0.000 2.500 335 I HA 0.307 4.477 4.170 0.000 0.000 0.286 335 I C -0.499 175.754 176.117 0.227 0.000 1.063 335 I CA -0.527 60.893 61.300 0.200 0.000 1.062 335 I CB 1.656 39.746 38.000 0.150 0.000 1.223 335 I HN 0.575 nan 8.210 nan 0.000 0.435 336 I N 6.310 126.995 120.570 0.192 0.000 2.281 336 I HA 0.223 4.393 4.170 0.000 0.000 0.293 336 I C 0.164 176.394 176.117 0.187 0.000 1.085 336 I CA -0.232 61.175 61.300 0.179 0.000 1.257 336 I CB 0.841 38.916 38.000 0.125 0.000 1.430 336 I HN 0.289 nan 8.210 nan 0.000 0.489 337 L N 7.528 128.892 121.223 0.234 0.000 2.305 337 L HA 0.474 4.814 4.340 0.000 0.000 0.281 337 L C -0.588 176.372 176.870 0.151 0.000 1.085 337 L CA -0.456 54.502 54.840 0.197 0.000 0.813 337 L CB 1.204 43.408 42.059 0.242 0.000 1.157 337 L HN 0.535 nan 8.230 nan 0.000 0.436 338 L N 5.132 126.424 121.223 0.116 0.000 2.317 338 L HA 0.404 4.744 4.340 0.000 0.000 0.281 338 L C 1.059 177.956 176.870 0.046 0.000 1.024 338 L CA -0.457 54.424 54.840 0.069 0.000 0.810 338 L CB 1.582 43.679 42.059 0.063 0.000 1.240 338 L HN 0.886 nan 8.230 nan 0.000 0.427 339 A N 2.507 125.316 122.820 -0.018 0.000 2.798 339 A HA -0.248 4.073 4.320 0.000 0.000 0.282 339 A C 0.896 178.479 177.584 -0.001 0.000 1.464 339 A CA 1.328 53.314 52.037 -0.085 0.000 0.844 339 A CB -1.832 17.151 19.000 -0.028 0.000 1.006 339 A HN 0.986 nan 8.150 nan 0.000 0.577 340 E N -3.811 116.417 120.200 0.046 0.000 2.539 340 E HA -0.285 4.066 4.350 0.000 0.000 0.253 340 E C 1.345 178.036 176.600 0.152 0.000 1.145 340 E CA 1.347 57.824 56.400 0.128 0.000 0.738 340 E CB -1.863 27.943 29.700 0.177 0.000 1.308 340 E HN 2.492 nan 8.360 nan 0.000 0.409 341 G N -0.288 108.590 108.800 0.130 0.000 2.225 341 G HA2 -0.355 3.606 3.960 0.000 0.000 0.254 341 G HA3 -0.355 3.606 3.960 0.000 0.000 0.254 341 G C 0.453 175.426 174.900 0.121 0.000 0.988 341 G CA 0.512 45.688 45.100 0.126 0.000 0.625 341 G HN 0.222 nan 8.290 nan 0.000 0.527 342 R N -0.203 120.388 120.500 0.151 0.000 2.652 342 R HA 0.484 4.824 4.340 0.000 0.000 0.271 342 R C 0.578 176.935 176.300 0.096 0.000 1.129 342 R CA -0.911 55.274 56.100 0.142 0.000 1.200 342 R CB 0.075 30.534 30.300 0.265 0.000 1.146 342 R HN 0.176 nan 8.270 nan 0.000 0.581 343 L N 1.286 122.539 121.223 0.050 0.000 2.720 343 L HA -0.136 4.204 4.340 0.000 0.000 0.289 343 L C 1.525 178.412 176.870 0.027 0.000 1.232 343 L CA 0.712 55.559 54.840 0.011 0.000 0.915 343 L CB 0.130 42.154 42.059 -0.059 0.000 1.184 343 L HN 0.529 nan 8.230 nan 0.000 0.491 344 V N 4.657 124.587 119.914 0.027 0.000 2.599 344 V HA -0.115 4.005 4.120 0.000 0.000 0.245 344 V C 1.981 178.086 176.094 0.018 0.000 1.046 344 V CA 1.411 63.729 62.300 0.030 0.000 1.065 344 V CB -0.228 31.621 31.823 0.043 0.000 0.703 344 V HN 1.093 nan 8.190 nan 0.000 0.464 345 N N 0.484 119.191 118.700 0.012 0.000 2.188 345 N HA -0.142 4.598 4.740 0.000 0.000 0.184 345 N C 1.648 177.150 175.510 -0.013 0.000 1.018 345 N CA 1.880 54.940 53.050 0.016 0.000 0.858 345 N CB -0.537 37.975 38.487 0.041 0.000 0.989 345 N HN 0.495 nan 8.380 nan 0.000 0.426 346 L N -0.335 120.852 121.223 -0.061 0.000 2.298 346 L HA 0.262 4.602 4.340 0.000 0.000 0.209 346 L C 2.535 179.404 176.870 -0.002 0.000 1.084 346 L CA 0.812 55.605 54.840 -0.079 0.000 0.816 346 L CB -0.336 41.581 42.059 -0.236 0.000 0.967 346 L HN 0.282 nan 8.230 nan 0.000 0.460 347 G N -1.469 107.344 108.800 0.022 0.000 2.430 347 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 347 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 347 G C 1.298 176.196 174.900 -0.003 0.000 1.146 347 G CA 0.835 45.971 45.100 0.060 0.000 0.793 347 G HN 0.419 nan 8.290 nan 0.000 0.537 348 C N -0.431 118.868 119.300 -0.003 0.000 3.230 348 C HA 0.766 5.226 4.460 0.000 0.000 0.300 348 C C 1.382 176.378 174.990 0.011 0.000 1.292 348 C CA -0.031 58.982 59.018 -0.008 0.000 1.707 348 C CB -0.449 27.288 27.740 -0.006 0.000 2.181 348 C HN 0.578 nan 8.230 nan 0.000 0.655 349 A N -0.197 122.635 122.820 0.020 0.000 2.539 349 A HA 0.748 5.069 4.320 0.000 0.000 0.272 349 A C 0.352 177.957 177.584 0.035 0.000 1.286 349 A CA -0.173 51.883 52.037 0.031 0.000 0.792 349 A CB 0.294 19.318 19.000 0.040 0.000 1.355 349 A HN 0.014 nan 8.150 nan 0.000 0.472 350 M N 0.494 120.122 119.600 0.047 0.000 2.495 350 M HA 0.239 4.719 4.480 0.000 0.000 0.237 350 M C 1.061 177.387 176.300 0.044 0.000 1.131 350 M CA 1.165 56.496 55.300 0.052 0.000 1.032 350 M CB -1.146 31.494 32.600 0.068 0.000 1.513 350 M HN 1.465 nan 8.290 nan 0.000 0.488 351 G N 0.498 109.316 108.800 0.031 0.000 2.681 351 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 351 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 351 G C -0.580 174.385 174.900 0.108 0.000 1.353 351 G CA -0.656 44.444 45.100 0.000 0.000 0.872 351 G HN 0.591 nan 8.290 nan 0.000 0.557 352 H N 1.357 120.429 119.070 0.004 0.000 2.929 352 H HA 0.287 4.844 4.556 0.001 0.000 0.358 352 H C -1.706 173.633 175.328 0.018 0.000 1.111 352 H CA -0.382 55.672 56.048 0.010 0.000 1.409 352 H CB 0.333 30.085 29.762 -0.018 0.000 1.373 352 H HN 0.363 nan 8.280 nan 0.000 0.610 353 P HA -0.053 nan 4.420 nan 0.000 0.272 353 P C 0.550 177.912 177.300 0.104 0.000 1.230 353 P CA -0.227 62.945 63.100 0.120 0.000 0.788 353 P CB 0.810 32.581 31.700 0.117 0.000 0.949 354 S N 0.749 116.513 115.700 0.105 0.000 2.370 354 S HA -0.249 4.221 4.470 0.000 0.000 0.226 354 S C 1.816 176.473 174.600 0.096 0.000 1.033 354 S CA 1.010 59.264 58.200 0.088 0.000 1.011 354 S CB -1.613 61.651 63.200 0.106 0.000 0.852 354 S HN 0.409 nan 8.310 nan 0.000 0.457 355 F N 2.088 122.050 119.950 0.019 0.000 2.120 355 F HA -0.098 4.429 4.527 0.000 0.000 0.300 355 F C 2.436 178.205 175.800 -0.051 0.000 1.095 355 F CA 1.480 59.493 58.000 0.021 0.000 1.249 355 F CB -0.629 38.385 39.000 0.022 0.000 0.995 355 F HN 0.161 nan 8.300 nan 0.000 0.480 356 V N 0.059 119.926 119.914 -0.078 0.000 2.719 356 V HA -0.194 3.926 4.120 0.000 0.000 0.252 356 V C 2.083 178.022 176.094 -0.257 0.000 1.065 356 V CA 1.237 63.424 62.300 -0.189 0.000 1.086 356 V CB -0.182 31.632 31.823 -0.014 0.000 0.700 356 V HN 0.285 nan 8.190 nan 0.000 0.467 357 M N -0.620 118.837 119.600 -0.239 0.000 2.394 357 M HA -0.015 4.465 4.480 0.000 0.000 0.264 357 M C 2.350 178.354 176.300 -0.493 0.000 1.073 357 M CA 1.472 56.484 55.300 -0.480 0.000 1.111 357 M CB -1.395 30.903 32.600 -0.504 0.000 1.401 357 M HN 0.436 nan 8.290 nan 0.000 0.448 358 S N 0.350 115.904 115.700 -0.244 0.000 2.423 358 S HA -0.101 4.370 4.470 0.000 0.000 0.231 358 S C 1.692 176.268 174.600 -0.040 0.000 1.014 358 S CA 1.223 59.419 58.200 -0.005 0.000 0.965 358 S CB -0.035 63.283 63.200 0.196 0.000 0.785 358 S HN 0.453 nan 8.310 nan 0.000 0.495 359 N N 1.145 119.623 118.700 -0.370 0.000 2.051 359 N HA 0.008 4.749 4.740 0.000 0.000 0.192 359 N C 1.963 177.401 175.510 -0.120 0.000 1.049 359 N CA 1.847 54.682 53.050 -0.359 0.000 0.845 359 N CB -0.477 37.699 38.487 -0.518 0.000 1.031 359 N HN 0.284 nan 8.380 nan 0.000 0.425 360 S N 0.215 115.838 115.700 -0.129 0.000 2.359 360 S HA -0.092 4.378 4.470 0.000 0.000 0.224 360 S C 1.659 176.376 174.600 0.195 0.000 1.035 360 S CA 0.903 59.103 58.200 -0.001 0.000 1.018 360 S CB -0.468 62.697 63.200 -0.057 0.000 0.876 360 S HN 0.244 nan 8.310 nan 0.000 0.448 361 F N 2.117 122.087 119.950 0.033 0.000 2.234 361 F HA -0.025 4.502 4.527 0.000 0.000 0.299 361 F C 2.751 178.580 175.800 0.047 0.000 1.087 361 F CA 0.448 58.474 58.000 0.044 0.000 1.340 361 F CB -1.846 37.173 39.000 0.032 0.000 1.031 361 F HN 0.160 nan 8.300 nan 0.000 0.500 362 T N -0.093 114.603 114.554 0.236 0.000 2.746 362 T HA -0.163 4.187 4.350 0.000 0.000 0.267 362 T C 1.944 176.728 174.700 0.141 0.000 1.039 362 T CA 1.256 63.455 62.100 0.164 0.000 1.142 362 T CB -0.302 68.654 68.868 0.148 0.000 0.866 362 T HN 0.275 nan 8.240 nan 0.000 0.444 363 N N 0.735 119.512 118.700 0.128 0.000 2.166 363 N HA -0.106 4.634 4.740 0.000 0.000 0.186 363 N C 2.060 177.643 175.510 0.121 0.000 1.019 363 N CA 0.868 53.986 53.050 0.113 0.000 0.856 363 N CB -0.073 38.474 38.487 0.100 0.000 0.993 363 N HN 0.379 nan 8.380 nan 0.000 0.426 364 Q N 0.776 120.667 119.800 0.152 0.000 2.046 364 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 364 Q C 2.342 178.389 176.000 0.079 0.000 0.975 364 Q CA 0.753 56.629 55.803 0.123 0.000 0.836 364 Q CB -0.433 28.399 28.738 0.158 0.000 0.896 364 Q HN 0.207 nan 8.270 nan 0.000 0.428 365 V N 1.012 120.979 119.914 0.089 0.000 2.407 365 V HA -0.269 3.851 4.120 0.000 0.000 0.248 365 V C 2.337 178.471 176.094 0.066 0.000 1.055 365 V CA 1.602 63.943 62.300 0.068 0.000 1.049 365 V CB -0.499 31.381 31.823 0.095 0.000 0.662 365 V HN 0.334 nan 8.190 nan 0.000 0.455 366 M N -0.402 119.253 119.600 0.092 0.000 2.156 366 M HA -0.080 4.401 4.480 0.000 0.000 0.264 366 M C 2.418 178.755 176.300 0.061 0.000 1.067 366 M CA 1.897 57.252 55.300 0.093 0.000 1.131 366 M CB -0.559 32.112 32.600 0.118 0.000 1.368 366 M HN 0.375 nan 8.290 nan 0.000 0.416 367 A N 0.128 122.978 122.820 0.049 0.000 1.883 367 A HA -0.211 4.109 4.320 0.000 0.000 0.217 367 A C 2.129 179.689 177.584 -0.039 0.000 1.186 367 A CA 1.489 53.527 52.037 0.002 0.000 0.624 367 A CB -0.675 18.332 19.000 0.012 0.000 0.822 367 A HN 0.461 nan 8.150 nan 0.000 0.444 368 Q N -0.328 119.462 119.800 -0.017 0.000 2.050 368 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 368 Q C 2.193 178.197 176.000 0.006 0.000 0.980 368 Q CA 1.586 57.371 55.803 -0.029 0.000 0.840 368 Q CB -0.473 28.238 28.738 -0.045 0.000 0.898 368 Q HN 0.797 nan 8.270 nan 0.000 0.424 369 I N 0.916 121.487 120.570 0.002 0.000 2.286 369 I HA -0.243 3.928 4.170 0.000 0.000 0.248 369 I C 2.265 178.398 176.117 0.026 0.000 1.115 369 I CA 0.885 62.183 61.300 -0.002 0.000 1.392 369 I CB -0.223 37.728 38.000 -0.082 0.000 1.065 369 I HN 0.138 nan 8.210 nan 0.000 0.418 370 E N 0.694 120.926 120.200 0.052 0.000 2.006 370 E HA -0.165 4.185 4.350 0.000 0.000 0.192 370 E C 2.269 178.856 176.600 -0.021 0.000 0.993 370 E CA 1.138 57.617 56.400 0.133 0.000 0.808 370 E CB -0.427 29.286 29.700 0.021 0.000 0.764 370 E HN 0.222 nan 8.360 nan 0.000 0.449 371 L N 0.480 121.564 121.223 -0.232 0.000 2.013 371 L HA -0.205 4.135 4.340 0.000 0.000 0.212 371 L C 2.257 179.153 176.870 0.043 0.000 1.073 371 L CA 1.595 56.324 54.840 -0.187 0.000 0.753 371 L CB -1.452 40.519 42.059 -0.147 0.000 0.890 371 L HN 0.388 nan 8.230 nan 0.000 0.432 372 W N 0.395 121.607 121.300 -0.147 0.000 2.352 372 W HA -0.256 4.404 4.660 0.000 0.000 0.322 372 W C 2.343 178.766 176.519 -0.160 0.000 1.208 372 W CA 1.956 59.220 57.345 -0.136 0.000 1.286 372 W CB -0.155 29.222 29.460 -0.139 0.000 1.167 372 W HN 0.151 nan 8.180 nan 0.000 0.469 373 T N 0.085 114.528 114.554 -0.186 0.000 2.595 373 T HA -0.251 4.099 4.350 0.000 0.000 0.264 373 T C -0.042 174.337 174.700 -0.535 0.000 1.058 373 T CA 1.644 63.445 62.100 -0.498 0.000 1.166 373 T CB -0.766 67.671 68.868 -0.718 0.000 0.863 373 T HN 0.163 nan 8.240 nan 0.000 0.415 374 H N 1.099 120.172 119.070 0.006 0.000 2.556 374 H HA 0.272 4.828 4.556 0.000 0.000 0.240 374 H C -1.774 173.638 175.328 0.141 0.000 1.543 374 H CA -2.139 53.945 56.048 0.059 0.000 1.287 374 H CB 0.551 30.386 29.762 0.121 0.000 1.529 374 H HN 0.275 nan 8.280 nan 0.000 0.553 375 P HA -0.157 nan 4.420 nan 0.000 0.213 375 P C 0.842 178.231 177.300 0.148 0.000 1.170 375 P CA 0.989 64.155 63.100 0.110 0.000 0.889 375 P CB 0.551 32.233 31.700 -0.031 0.000 0.782 376 D N -0.084 120.354 120.400 0.064 0.000 2.362 376 D HA -0.177 4.463 4.640 0.000 0.000 0.215 376 D C 1.787 178.095 176.300 0.012 0.000 0.978 376 D CA 0.949 54.969 54.000 0.033 0.000 0.921 376 D CB -0.215 40.586 40.800 0.002 0.000 0.895 376 D HN 0.328 nan 8.370 nan 0.000 0.494 377 K N -0.148 120.273 120.400 0.035 0.000 2.400 377 K HA -0.070 4.251 4.320 0.000 0.000 0.194 377 K C -0.334 175.993 176.600 -0.454 0.000 1.033 377 K CA 0.243 56.420 56.287 -0.182 0.000 1.021 377 K CB 0.321 32.700 32.500 -0.202 0.000 0.808 377 K HN 0.077 nan 8.250 nan 0.000 0.505 378 Y N 1.507 121.756 120.300 -0.085 0.000 2.805 378 Y HA 0.335 4.885 4.550 0.000 0.000 0.339 378 Y C -2.402 173.566 175.900 0.113 0.000 1.012 378 Y CA -2.884 55.145 58.100 -0.118 0.000 1.262 378 Y CB 1.122 39.598 38.460 0.026 0.000 1.100 378 Y HN 0.060 nan 8.280 nan 0.000 0.559 379 P HA 0.037 nan 4.420 nan 0.000 0.272 379 P C -0.315 177.140 177.300 0.258 0.000 1.240 379 P CA -0.393 62.822 63.100 0.192 0.000 0.791 379 P CB 0.798 32.570 31.700 0.120 0.000 0.978 380 V N 0.918 120.911 119.914 0.131 0.000 2.539 380 V HA 0.370 4.490 4.120 0.000 0.000 0.300 380 V C 1.062 177.162 176.094 0.010 0.000 1.019 380 V CA 1.449 63.790 62.300 0.068 0.000 1.160 380 V CB -1.191 30.659 31.823 0.045 0.000 0.901 380 V HN 1.003 nan 8.190 nan 0.000 0.481 381 G N 3.063 111.789 108.800 -0.123 0.000 2.337 381 G HA2 0.300 4.260 3.960 0.000 0.000 0.310 381 G HA3 0.300 4.260 3.960 0.000 0.000 0.310 381 G C -1.122 173.396 174.900 -0.637 0.000 1.534 381 G CA -0.301 44.637 45.100 -0.269 0.000 0.982 381 G HN 1.290 nan 8.290 nan 0.000 0.672 382 V N 0.731 120.311 119.914 -0.558 0.000 2.530 382 V HA 0.784 4.904 4.120 0.000 0.000 0.282 382 V C 0.196 175.894 176.094 -0.660 0.000 1.048 382 V CA 0.059 61.976 62.300 -0.639 0.000 0.997 382 V CB 0.042 31.401 31.823 -0.774 0.000 0.987 382 V HN 0.905 nan 8.190 nan 0.000 0.477 383 H N 4.945 123.910 119.070 -0.175 0.000 2.797 383 H HA 0.713 5.269 4.556 0.000 0.000 0.362 383 H C -1.180 174.029 175.328 -0.199 0.000 1.183 383 H CA -0.605 55.368 56.048 -0.125 0.000 1.197 383 H CB 1.531 31.401 29.762 0.181 0.000 1.835 383 H HN 0.631 nan 8.280 nan 0.000 0.567 384 F N 0.165 120.301 119.950 0.309 0.000 2.497 384 F HA 0.340 4.868 4.527 0.001 0.000 0.331 384 F C -0.398 175.532 175.800 0.218 0.000 1.060 384 F CA -0.986 57.143 58.000 0.215 0.000 0.989 384 F CB 0.825 39.931 39.000 0.175 0.000 1.245 384 F HN 0.177 nan 8.300 nan 0.000 0.486 385 L N 4.068 125.529 121.223 0.397 0.000 2.292 385 L HA 0.445 4.785 4.340 0.000 0.000 0.284 385 L C -2.020 174.975 176.870 0.209 0.000 1.065 385 L CA -2.228 52.774 54.840 0.268 0.000 0.806 385 L CB 0.056 42.235 42.059 0.201 0.000 1.175 385 L HN 0.303 nan 8.230 nan 0.000 0.431 386 P HA -0.102 nan 4.420 nan 0.000 0.261 386 P C 0.347 177.704 177.300 0.094 0.000 1.165 386 P CA 0.166 63.330 63.100 0.108 0.000 0.759 386 P CB 0.427 32.170 31.700 0.072 0.000 0.772 387 K N 3.981 124.430 120.400 0.081 0.000 2.113 387 K HA -0.220 4.100 4.320 0.000 0.000 0.208 387 K C 1.775 178.417 176.600 0.070 0.000 1.047 387 K CA 1.346 57.682 56.287 0.083 0.000 0.928 387 K CB -0.074 32.481 32.500 0.092 0.000 0.716 387 K HN 0.122 nan 8.250 nan 0.000 0.446 388 K N 0.741 121.168 120.400 0.045 0.000 2.152 388 K HA -0.120 4.201 4.320 0.000 0.000 0.206 388 K C 2.003 178.637 176.600 0.055 0.000 1.048 388 K CA 1.201 57.507 56.287 0.032 0.000 0.933 388 K CB -0.176 32.328 32.500 0.006 0.000 0.721 388 K HN 0.306 nan 8.250 nan 0.000 0.447 389 L N 0.316 121.579 121.223 0.066 0.000 2.068 389 L HA -0.155 4.185 4.340 0.000 0.000 0.204 389 L C 2.243 179.152 176.870 0.065 0.000 1.076 389 L CA 1.084 55.971 54.840 0.077 0.000 0.753 389 L CB -0.488 41.629 42.059 0.098 0.000 0.910 389 L HN 0.201 nan 8.230 nan 0.000 0.439 390 D N 0.232 120.668 120.400 0.059 0.000 2.190 390 D HA -0.226 4.414 4.640 0.000 0.000 0.200 390 D C 1.886 178.184 176.300 -0.003 0.000 0.992 390 D CA 1.361 55.374 54.000 0.021 0.000 0.854 390 D CB 0.212 41.020 40.800 0.014 0.000 0.936 390 D HN 0.428 nan 8.370 nan 0.000 0.462 391 E N -0.007 120.220 120.200 0.045 0.000 2.152 391 E HA -0.088 4.262 4.350 0.000 0.000 0.192 391 E C 2.111 178.748 176.600 0.062 0.000 0.983 391 E CA 0.583 57.029 56.400 0.077 0.000 0.818 391 E CB 0.016 29.818 29.700 0.170 0.000 0.758 391 E HN 0.204 nan 8.360 nan 0.000 0.467 392 A N 1.027 123.882 122.820 0.059 0.000 1.933 392 A HA -0.142 4.179 4.320 0.000 0.000 0.218 392 A C 2.460 180.064 177.584 0.033 0.000 1.175 392 A CA 1.062 53.129 52.037 0.051 0.000 0.628 392 A CB -0.545 18.491 19.000 0.059 0.000 0.814 392 A HN 0.091 nan 8.150 nan 0.000 0.444 393 V N -0.148 119.781 119.914 0.025 0.000 2.237 393 V HA -0.237 3.884 4.120 0.000 0.000 0.245 393 V C 3.073 179.193 176.094 0.044 0.000 1.046 393 V CA 1.977 64.296 62.300 0.031 0.000 1.007 393 V CB -1.445 30.365 31.823 -0.021 0.000 0.638 393 V HN 0.614 nan 8.190 nan 0.000 0.445 394 A N -0.392 122.385 122.820 -0.071 0.000 1.859 394 A HA -0.303 4.017 4.320 0.000 0.000 0.217 394 A C 2.281 179.877 177.584 0.020 0.000 1.198 394 A CA 2.073 54.045 52.037 -0.108 0.000 0.629 394 A CB -0.761 18.148 19.000 -0.153 0.000 0.830 394 A HN 0.503 nan 8.150 nan 0.000 0.446 395 E N 0.074 120.289 120.200 0.024 0.000 2.187 395 E HA -0.231 4.119 4.350 0.000 0.000 0.199 395 E C 2.078 178.688 176.600 0.017 0.000 1.004 395 E CA 1.352 57.772 56.400 0.034 0.000 0.813 395 E CB -0.358 29.369 29.700 0.046 0.000 0.736 395 E HN 0.535 nan 8.360 nan 0.000 0.468 396 A N -0.534 122.281 122.820 -0.008 0.000 2.066 396 A HA -0.127 4.193 4.320 0.000 0.000 0.218 396 A C 1.379 178.822 177.584 -0.234 0.000 1.157 396 A CA 1.290 53.248 52.037 -0.132 0.000 0.670 396 A CB -0.434 18.437 19.000 -0.214 0.000 0.804 396 A HN 0.273 nan 8.150 nan 0.000 0.453 397 H N -1.775 117.277 119.070 -0.030 0.000 2.622 397 H HA 0.253 4.809 4.556 0.001 0.000 0.269 397 H C 1.366 176.786 175.328 0.153 0.000 0.977 397 H CA -0.136 55.939 56.048 0.045 0.000 1.179 397 H CB 0.300 29.974 29.762 -0.147 0.000 1.458 397 H HN 0.265 nan 8.280 nan 0.000 0.531 398 L N 0.366 121.690 121.223 0.169 0.000 2.046 398 L HA -0.049 4.291 4.340 0.000 0.000 0.208 398 L C 2.551 179.480 176.870 0.097 0.000 1.077 398 L CA 1.912 56.829 54.840 0.127 0.000 0.747 398 L CB -1.180 40.921 42.059 0.071 0.000 0.896 398 L HN 0.440 nan 8.230 nan 0.000 0.432 399 G N -0.830 108.011 108.800 0.069 0.000 2.459 399 G HA2 -0.376 3.584 3.960 0.000 0.000 0.217 399 G HA3 -0.376 3.584 3.960 0.000 0.000 0.217 399 G C 1.775 176.704 174.900 0.049 0.000 1.183 399 G CA 1.099 46.225 45.100 0.043 0.000 0.776 399 G HN 0.326 nan 8.290 nan 0.000 0.552 400 K N 0.232 120.684 120.400 0.088 0.000 2.113 400 K HA 0.016 4.336 4.320 0.000 0.000 0.208 400 K C 2.239 178.843 176.600 0.006 0.000 1.047 400 K CA 0.995 57.326 56.287 0.074 0.000 0.928 400 K CB -0.385 32.231 32.500 0.193 0.000 0.716 400 K HN 0.352 nan 8.250 nan 0.000 0.446 401 L N 0.086 121.325 121.223 0.027 0.000 2.599 401 L HA 0.092 4.432 4.340 0.000 0.000 0.230 401 L C 0.374 177.237 176.870 -0.013 0.000 1.141 401 L CA 0.308 55.129 54.840 -0.033 0.000 0.877 401 L CB -0.720 41.343 42.059 0.005 0.000 1.009 401 L HN 0.411 nan 8.230 nan 0.000 0.447 402 N N -0.813 117.890 118.700 0.004 0.000 2.714 402 N HA -0.176 4.564 4.740 0.000 0.000 0.250 402 N C -0.049 175.464 175.510 0.005 0.000 1.117 402 N CA -0.004 53.047 53.050 0.001 0.000 0.719 402 N CB -0.560 37.920 38.487 -0.011 0.000 1.081 402 N HN 0.043 nan 8.380 nan 0.000 0.557 403 V N 0.937 120.861 119.914 0.017 0.000 2.637 403 V HA 0.040 4.160 4.120 0.000 0.000 0.296 403 V C 0.773 176.874 176.094 0.012 0.000 1.046 403 V CA 0.498 62.809 62.300 0.017 0.000 1.066 403 V CB 1.407 33.250 31.823 0.034 0.000 0.968 403 V HN 0.059 nan 8.190 nan 0.000 0.483 404 K N 5.017 125.420 120.400 0.005 0.000 2.354 404 K HA 0.366 4.686 4.320 0.000 0.000 0.257 404 K C -0.642 175.956 176.600 -0.004 0.000 1.062 404 K CA -0.722 55.566 56.287 0.001 0.000 0.971 404 K CB 1.398 33.898 32.500 -0.001 0.000 1.305 404 K HN 0.388 nan 8.250 nan 0.000 0.449 405 L N 1.774 122.994 121.223 -0.006 0.000 2.464 405 L HA 0.154 4.494 4.340 0.000 0.000 0.264 405 L C 0.143 176.998 176.870 -0.024 0.000 1.199 405 L CA 0.705 55.532 54.840 -0.022 0.000 0.818 405 L CB 1.040 43.081 42.059 -0.030 0.000 1.102 405 L HN 0.446 nan 8.230 nan 0.000 0.473 406 T N 3.473 118.002 114.554 -0.042 0.000 2.907 406 T HA 0.306 4.656 4.350 0.000 0.000 0.284 406 T C -0.412 174.272 174.700 -0.027 0.000 1.004 406 T CA -0.577 61.505 62.100 -0.031 0.000 1.063 406 T CB 0.851 69.698 68.868 -0.035 0.000 0.992 406 T HN 0.405 nan 8.240 nan 0.000 0.483 407 K N 2.858 123.258 120.400 -0.000 0.000 2.307 407 K HA 0.374 4.694 4.320 0.000 0.000 0.263 407 K C -0.717 175.904 176.600 0.036 0.000 0.973 407 K CA -0.802 55.501 56.287 0.027 0.000 0.846 407 K CB 0.804 33.324 32.500 0.033 0.000 1.100 407 K HN 0.283 nan 8.250 nan 0.000 0.438 408 L N 3.209 124.471 121.223 0.065 0.000 2.483 408 L HA 0.054 4.394 4.340 0.000 0.000 0.276 408 L C 0.646 177.551 176.870 0.057 0.000 1.213 408 L CA 0.788 55.670 54.840 0.070 0.000 0.843 408 L CB 0.846 42.976 42.059 0.120 0.000 1.107 408 L HN 0.757 nan 8.230 nan 0.000 0.487 409 T N -0.540 114.041 114.554 0.044 0.000 2.862 409 T HA 0.232 4.583 4.350 0.000 0.000 0.276 409 T C 0.938 175.663 174.700 0.042 0.000 0.974 409 T CA -0.728 61.393 62.100 0.035 0.000 0.966 409 T CB 0.939 69.820 68.868 0.021 0.000 1.072 409 T HN 0.503 nan 8.240 nan 0.000 0.538 410 E N 0.332 120.553 120.200 0.035 0.000 2.118 410 E HA -0.149 4.201 4.350 0.000 0.000 0.195 410 E C 1.886 178.512 176.600 0.044 0.000 0.992 410 E CA 1.305 57.726 56.400 0.036 0.000 0.804 410 E CB -0.196 29.520 29.700 0.027 0.000 0.741 410 E HN 0.693 nan 8.360 nan 0.000 0.458 411 K N 0.190 120.615 120.400 0.041 0.000 2.057 411 K HA -0.128 4.193 4.320 0.000 0.000 0.206 411 K C 2.205 178.854 176.600 0.082 0.000 1.050 411 K CA 1.116 57.434 56.287 0.052 0.000 0.935 411 K CB 0.030 32.548 32.500 0.030 0.000 0.715 411 K HN 0.151 nan 8.250 nan 0.000 0.439 412 Q N -0.317 119.523 119.800 0.066 0.000 2.046 412 Q HA -0.095 4.246 4.340 0.000 0.000 0.200 412 Q C 2.082 178.167 176.000 0.141 0.000 0.975 412 Q CA 1.390 57.248 55.803 0.093 0.000 0.836 412 Q CB -0.114 28.655 28.738 0.051 0.000 0.896 412 Q HN 0.354 nan 8.270 nan 0.000 0.428 413 A N 0.862 123.743 122.820 0.101 0.000 1.940 413 A HA -0.242 4.078 4.320 0.000 0.000 0.219 413 A C 2.050 179.682 177.584 0.079 0.000 1.176 413 A CA 1.285 53.376 52.037 0.090 0.000 0.631 413 A CB -0.377 18.663 19.000 0.067 0.000 0.814 413 A HN 0.268 nan 8.150 nan 0.000 0.446 414 Q N -1.533 118.317 119.800 0.083 0.000 1.993 414 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 414 Q C 2.009 178.056 176.000 0.079 0.000 0.984 414 Q CA 1.898 57.741 55.803 0.066 0.000 0.837 414 Q CB -0.750 28.029 28.738 0.068 0.000 0.902 414 Q HN 0.810 nan 8.270 nan 0.000 0.423 415 Y N 1.556 121.861 120.300 0.009 0.000 2.014 415 Y HA -0.270 4.281 4.550 0.001 0.000 0.272 415 Y C 2.223 178.128 175.900 0.008 0.000 1.164 415 Y CA 1.833 59.938 58.100 0.008 0.000 1.114 415 Y CB -0.530 37.936 38.460 0.009 0.000 0.961 415 Y HN 0.033 nan 8.280 nan 0.000 0.489 416 L N -0.299 121.009 121.223 0.141 0.000 2.265 416 L HA -0.053 4.287 4.340 0.000 0.000 0.215 416 L C 1.561 178.417 176.870 -0.024 0.000 1.117 416 L CA 0.934 55.803 54.840 0.049 0.000 0.782 416 L CB -1.132 41.000 42.059 0.122 0.000 0.914 416 L HN 0.617 nan 8.230 nan 0.000 0.441 417 G N 1.407 110.199 108.800 -0.014 0.000 2.324 417 G HA2 -0.285 3.675 3.960 0.000 0.000 0.292 417 G HA3 -0.285 3.675 3.960 0.000 0.000 0.292 417 G C -0.071 174.816 174.900 -0.021 0.000 1.079 417 G CA 0.606 45.689 45.100 -0.028 0.000 1.026 417 G HN 0.438 nan 8.290 nan 0.000 0.506 418 M N -1.978 117.619 119.600 -0.005 0.000 2.520 418 M HA 0.761 5.241 4.480 0.000 0.000 0.283 418 M C -3.103 173.179 176.300 -0.031 0.000 1.237 418 M CA -2.454 52.830 55.300 -0.028 0.000 0.885 418 M CB 1.914 34.503 32.600 -0.019 0.000 1.727 418 M HN -0.096 nan 8.290 nan 0.000 0.468 419 P HA 0.264 nan 4.420 nan 0.000 0.271 419 P C 0.680 177.941 177.300 -0.066 0.000 1.216 419 P CA -0.210 62.841 63.100 -0.081 0.000 0.771 419 P CB 0.526 32.151 31.700 -0.124 0.000 0.864 420 I N 1.264 121.842 120.570 0.013 0.000 2.367 420 I HA -0.334 3.836 4.170 0.000 0.000 0.256 420 I C 1.072 177.287 176.117 0.164 0.000 1.132 420 I CA 1.727 63.086 61.300 0.098 0.000 1.397 420 I CB -0.324 37.722 38.000 0.077 0.000 1.074 420 I HN 0.429 nan 8.210 nan 0.000 0.435 421 N N -0.217 118.478 118.700 -0.008 0.000 2.360 421 N HA 0.100 4.840 4.740 0.000 0.000 0.211 421 N C 0.874 176.091 175.510 -0.489 0.000 1.147 421 N CA 0.418 53.441 53.050 -0.045 0.000 0.866 421 N CB -0.052 38.450 38.487 0.025 0.000 1.206 421 N HN 0.185 nan 8.380 nan 0.000 0.478 422 G N 2.183 110.740 108.800 -0.404 0.000 2.707 422 G HA2 0.042 4.003 3.960 0.000 0.000 0.231 422 G HA3 0.042 4.003 3.960 0.000 0.000 0.231 422 G C -2.394 172.056 174.900 -0.749 0.000 1.246 422 G CA -0.380 44.471 45.100 -0.415 0.000 0.852 422 G HN 0.001 nan 8.290 nan 0.000 0.584 423 P HA -0.052 nan 4.420 nan 0.000 0.259 423 P C 0.026 177.079 177.300 -0.411 0.000 1.163 423 P CA 0.586 63.477 63.100 -0.348 0.000 0.760 423 P CB 0.029 31.653 31.700 -0.127 0.000 0.762 424 F N 2.068 122.012 119.950 -0.012 0.000 2.765 424 F HA 0.171 4.698 4.527 -0.000 0.000 0.302 424 F C 1.225 176.919 175.800 -0.177 0.000 1.111 424 F CA 0.447 58.409 58.000 -0.063 0.000 1.359 424 F CB 0.031 39.009 39.000 -0.037 0.000 1.097 424 F HN 0.022 nan 8.300 nan 0.000 0.577 425 K N 1.067 121.439 120.400 -0.047 0.000 2.498 425 K HA 0.371 4.691 4.320 0.000 0.000 0.254 425 K C -2.845 173.633 176.600 -0.204 0.000 0.933 425 K CA -1.919 54.183 56.287 -0.308 0.000 0.806 425 K CB 1.927 34.031 32.500 -0.660 0.000 1.301 425 K HN -0.257 nan 8.250 nan 0.000 0.432 426 P HA 0.071 nan 4.420 nan 0.000 0.270 426 P C 0.062 177.214 177.300 -0.245 0.000 1.223 426 P CA -0.089 62.846 63.100 -0.275 0.000 0.785 426 P CB 0.770 32.184 31.700 -0.477 0.000 0.923 427 D N 0.024 120.353 120.400 -0.119 0.000 2.123 427 D HA -0.193 4.448 4.640 0.000 0.000 0.196 427 D C 1.763 178.048 176.300 -0.024 0.000 0.992 427 D CA 1.543 55.530 54.000 -0.022 0.000 0.833 427 D CB -0.662 40.162 40.800 0.040 0.000 0.954 427 D HN 0.640 nan 8.370 nan 0.000 0.455 428 H N -1.018 118.086 119.070 0.056 0.000 2.545 428 H HA -0.130 4.427 4.556 0.001 0.000 0.282 428 H C 0.392 175.746 175.328 0.044 0.000 1.020 428 H CA 0.029 56.099 56.048 0.036 0.000 1.243 428 H CB -0.961 28.816 29.762 0.026 0.000 1.377 428 H HN 0.127 nan 8.280 nan 0.000 0.581 429 Y N 3.243 123.321 120.300 -0.370 0.000 2.805 429 Y HA -0.063 4.488 4.550 0.001 0.000 0.331 429 Y C 0.999 176.819 175.900 -0.133 0.000 1.241 429 Y CA 0.180 58.099 58.100 -0.301 0.000 1.546 429 Y CB 0.386 38.539 38.460 -0.512 0.000 1.248 429 Y HN 0.086 nan 8.280 nan 0.000 0.559 430 R N 5.016 125.164 120.500 -0.585 0.000 2.480 430 R HA 0.062 4.402 4.340 0.000 0.000 0.277 430 R C -0.443 175.641 176.300 -0.361 0.000 1.008 430 R CA -0.337 55.566 56.100 -0.329 0.000 1.090 430 R CB -0.310 29.864 30.300 -0.211 0.000 1.234 430 R HN 0.774 nan 8.270 nan 0.000 0.549 431 Y N 0.000 119.820 120.300 -0.800 0.000 2.660 431 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 431 Y CA 0.000 57.889 58.100 -0.351 0.000 1.940 431 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758