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 2ppf_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNINFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGT 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.034 0.000 1.274 4 A CA 0.000 52.074 52.037 0.062 0.000 0.836 4 A CB 0.000 19.063 19.000 0.105 0.000 0.831 5 T N -0.241 114.318 114.554 0.009 0.000 2.816 5 T HA 0.606 4.956 4.350 0.000 0.000 0.282 5 T C 1.532 176.214 174.700 -0.031 0.000 0.993 5 T CA 0.312 62.408 62.100 -0.006 0.000 0.994 5 T CB 1.294 70.157 68.868 -0.008 0.000 1.025 5 T HN 2.019 nan 8.240 nan 0.000 0.529 6 A N 1.035 123.834 122.820 -0.035 0.000 1.908 6 A HA 0.115 4.435 4.320 0.000 0.000 0.218 6 A C 2.646 180.191 177.584 -0.064 0.000 1.181 6 A CA 2.001 54.004 52.037 -0.056 0.000 0.627 6 A CB -1.594 17.381 19.000 -0.041 0.000 0.818 6 A HN 1.247 nan 8.150 nan 0.000 0.445 7 A N -0.277 122.516 122.820 -0.045 0.000 1.877 7 A HA -0.185 4.135 4.320 0.000 0.000 0.216 7 A C 1.918 179.471 177.584 -0.051 0.000 1.186 7 A CA 1.768 53.779 52.037 -0.043 0.000 0.620 7 A CB -0.559 18.423 19.000 -0.029 0.000 0.822 7 A HN 0.628 nan 8.150 nan 0.000 0.443 8 E N -0.335 119.838 120.200 -0.045 0.000 2.077 8 E HA -0.142 4.208 4.350 0.000 0.000 0.193 8 E C 1.848 178.401 176.600 -0.077 0.000 0.989 8 E CA 1.308 57.683 56.400 -0.042 0.000 0.800 8 E CB -0.282 29.407 29.700 -0.017 0.000 0.746 8 E HN 0.716 nan 8.360 nan 0.000 0.452 9 I N 0.918 121.410 120.570 -0.130 0.000 2.252 9 I HA -0.236 3.934 4.170 0.000 0.000 0.245 9 I C 2.469 178.462 176.117 -0.206 0.000 1.102 9 I CA 0.859 62.004 61.300 -0.258 0.000 1.385 9 I CB -0.283 37.470 38.000 -0.411 0.000 1.064 9 I HN 0.082 nan 8.210 nan 0.000 0.414 10 A N 0.747 123.481 122.820 -0.143 0.000 2.024 10 A HA -0.121 4.199 4.320 0.000 0.000 0.220 10 A C 2.425 179.958 177.584 -0.085 0.000 1.164 10 A CA 1.766 53.739 52.037 -0.108 0.000 0.643 10 A CB -0.653 18.299 19.000 -0.080 0.000 0.806 10 A HN 0.444 nan 8.150 nan 0.000 0.451 11 A N -0.775 122.001 122.820 -0.074 0.000 2.167 11 A HA 0.370 4.690 4.320 0.000 0.000 0.214 11 A C 0.970 178.523 177.584 -0.051 0.000 1.151 11 A CA -0.066 51.939 52.037 -0.053 0.000 0.735 11 A CB -0.368 18.608 19.000 -0.040 0.000 0.802 11 A HN 0.449 nan 8.150 nan 0.000 0.467 12 L N 0.753 121.937 121.223 -0.066 0.000 2.452 12 L HA 0.216 4.556 4.340 0.000 0.000 0.267 12 L C -2.162 174.680 176.870 -0.047 0.000 1.188 12 L CA -1.854 52.958 54.840 -0.048 0.000 0.821 12 L CB 0.101 42.131 42.059 -0.048 0.000 1.102 12 L HN 0.061 nan 8.230 nan 0.000 0.470 13 P HA 0.197 nan 4.420 nan 0.000 0.271 13 P C -0.970 176.303 177.300 -0.045 0.000 1.218 13 P CA -0.344 62.735 63.100 -0.036 0.000 0.780 13 P CB 0.605 32.288 31.700 -0.028 0.000 0.901 14 R N 1.545 122.012 120.500 -0.055 0.000 2.532 14 R HA 0.513 4.853 4.340 0.000 0.000 0.295 14 R C -0.317 175.936 176.300 -0.079 0.000 0.968 14 R CA -0.477 55.580 56.100 -0.072 0.000 0.916 14 R CB 1.070 31.325 30.300 -0.076 0.000 1.124 14 R HN 0.426 nan 8.270 nan 0.000 0.463 15 Q N 1.997 121.732 119.800 -0.108 0.000 2.290 15 Q HA 0.334 4.674 4.340 0.000 0.000 0.269 15 Q C -1.297 174.580 176.000 -0.204 0.000 1.016 15 Q CA -0.980 54.748 55.803 -0.126 0.000 0.754 15 Q CB 1.303 29.980 28.738 -0.102 0.000 1.247 15 Q HN 0.202 nan 8.270 nan 0.000 0.451 16 K N 2.534 122.824 120.400 -0.183 0.000 2.276 16 K HA 0.404 4.724 4.320 0.000 0.000 0.283 16 K C -1.502 174.936 176.600 -0.270 0.000 1.044 16 K CA -0.216 55.934 56.287 -0.228 0.000 0.944 16 K CB 1.140 33.554 32.500 -0.143 0.000 1.012 16 K HN 0.423 nan 8.250 nan 0.000 0.472 17 V N 4.162 123.821 119.914 -0.425 0.000 2.513 17 V HA 0.306 4.426 4.120 0.000 0.000 0.299 17 V C -0.620 175.337 176.094 -0.228 0.000 1.035 17 V CA -0.906 61.144 62.300 -0.417 0.000 0.889 17 V CB 1.638 32.978 31.823 -0.805 0.000 0.988 17 V HN 0.737 nan 8.190 nan 0.000 0.440 18 E N 3.788 123.922 120.200 -0.110 0.000 2.130 18 E HA 0.475 4.825 4.350 0.000 0.000 0.284 18 E C -0.537 176.101 176.600 0.063 0.000 1.018 18 E CA -0.097 56.299 56.400 -0.006 0.000 0.817 18 E CB 1.057 30.766 29.700 0.015 0.000 1.078 18 E HN 0.489 nan 8.360 nan 0.000 0.396 19 L N 2.846 124.146 121.223 0.128 0.000 2.452 19 L HA 0.342 4.682 4.340 0.000 0.000 0.267 19 L C 0.107 177.098 176.870 0.202 0.000 1.188 19 L CA -0.552 54.416 54.840 0.214 0.000 0.821 19 L CB 0.468 42.660 42.059 0.222 0.000 1.102 19 L HN 0.343 nan 8.230 nan 0.000 0.470 20 V N -2.056 118.009 119.914 0.251 0.000 2.960 20 V HA 0.524 4.644 4.120 0.000 0.000 0.315 20 V C -0.748 175.492 176.094 0.243 0.000 1.087 20 V CA -1.100 61.333 62.300 0.221 0.000 0.982 20 V CB 1.988 33.945 31.823 0.223 0.000 1.039 20 V HN 0.531 nan 8.190 nan 0.000 0.437 21 D N 2.925 123.465 120.400 0.235 0.000 2.350 21 D HA 0.398 5.038 4.640 0.000 0.000 0.249 21 D C -2.517 173.944 176.300 0.268 0.000 1.119 21 D CA -1.139 52.998 54.000 0.228 0.000 0.886 21 D CB 1.151 42.066 40.800 0.190 0.000 1.195 21 D HN 0.505 nan 8.370 nan 0.000 0.437 22 P HA 0.045 nan 4.420 nan 0.000 0.268 22 P C -1.882 175.399 177.300 -0.032 0.000 1.208 22 P CA -0.828 62.327 63.100 0.092 0.000 0.777 22 P CB 0.134 31.839 31.700 0.008 0.000 0.875 23 P HA 0.078 nan 4.420 nan 0.000 0.257 23 P C -0.305 176.905 177.300 -0.149 0.000 1.281 23 P CA 0.215 63.163 63.100 -0.253 0.000 0.826 23 P CB 0.085 31.538 31.700 -0.411 0.000 1.237 24 F N -0.015 120.041 119.950 0.176 0.000 2.403 24 F HA 0.276 4.803 4.527 0.000 0.000 0.320 24 F C 1.091 176.969 175.800 0.130 0.000 1.176 24 F CA -0.581 57.501 58.000 0.137 0.000 1.206 24 F CB 0.534 39.599 39.000 0.110 0.000 1.235 24 F HN -0.360 nan 8.300 nan 0.000 0.565 25 V N 0.516 120.603 119.914 0.289 0.000 2.656 25 V HA 0.198 4.318 4.120 0.000 0.000 0.307 25 V C -0.100 176.104 176.094 0.184 0.000 1.051 25 V CA -1.098 61.297 62.300 0.158 0.000 0.893 25 V CB 1.513 33.366 31.823 0.051 0.000 0.999 25 V HN 0.801 nan 8.190 nan 0.000 0.426 26 H N 2.859 122.067 119.070 0.230 0.000 2.929 26 H HA 0.423 4.979 4.556 0.000 0.000 0.358 26 H C 0.279 175.789 175.328 0.302 0.000 1.111 26 H CA 0.022 56.206 56.048 0.227 0.000 1.409 26 H CB 0.873 30.767 29.762 0.220 0.000 1.373 26 H HN 0.813 nan 8.280 nan 0.000 0.610 27 A N 3.712 126.755 122.820 0.372 0.000 2.565 27 A HA 0.128 4.448 4.320 0.000 0.000 0.237 27 A C 0.188 178.012 177.584 0.399 0.000 1.053 27 A CA 0.620 52.810 52.037 0.254 0.000 0.755 27 A CB -0.406 18.685 19.000 0.152 0.000 0.980 27 A HN 1.050 nan 8.150 nan 0.000 0.506 28 H N -0.486 118.670 119.070 0.144 0.000 2.967 28 H HA 0.662 5.218 4.556 -0.000 0.000 0.318 28 H C -1.098 174.299 175.328 0.115 0.000 1.375 28 H CA -0.298 55.845 56.048 0.158 0.000 1.132 28 H CB 0.766 30.595 29.762 0.112 0.000 1.848 28 H HN 0.840 nan 8.280 nan 0.000 0.524 29 S N 0.338 116.159 115.700 0.202 0.000 2.454 29 S HA 0.209 4.679 4.470 0.000 0.000 0.306 29 S C 0.641 175.389 174.600 0.247 0.000 1.100 29 S CA -0.731 57.523 58.200 0.090 0.000 1.087 29 S CB 2.720 65.956 63.200 0.059 0.000 1.019 29 S HN 0.708 nan 8.310 nan 0.000 0.480 30 Q N 1.374 121.214 119.800 0.067 0.000 2.020 30 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 30 Q C 0.197 176.314 176.000 0.194 0.000 0.982 30 Q CA 1.185 57.042 55.803 0.089 0.000 0.838 30 Q CB -0.149 28.458 28.738 -0.218 0.000 0.899 30 Q HN 0.674 nan 8.270 nan 0.000 0.423 31 V N 1.498 121.432 119.914 0.034 0.000 2.546 31 V HA 0.275 4.395 4.120 0.000 0.000 0.284 31 V C 0.055 176.029 176.094 -0.199 0.000 1.050 31 V CA -0.633 61.646 62.300 -0.036 0.000 0.981 31 V CB 1.029 32.817 31.823 -0.059 0.000 0.990 31 V HN 0.280 nan 8.190 nan 0.000 0.474 32 A N 4.648 127.192 122.820 -0.460 0.000 2.531 32 A HA 0.221 4.541 4.320 0.000 0.000 0.236 32 A C 0.370 177.784 177.584 -0.284 0.000 1.062 32 A CA -0.106 51.518 52.037 -0.689 0.000 0.760 32 A CB -0.089 18.573 19.000 -0.565 0.000 0.995 32 A HN 0.885 nan 8.150 nan 0.000 0.501 33 E N 1.865 121.940 120.200 -0.210 0.000 2.055 33 E HA 0.489 4.839 4.350 0.000 0.000 0.274 33 E C 0.640 177.190 176.600 -0.083 0.000 0.949 33 E CA 0.207 56.544 56.400 -0.105 0.000 0.775 33 E CB 0.775 30.438 29.700 -0.062 0.000 1.097 33 E HN 1.363 nan 8.360 nan 0.000 0.404 34 G N 2.556 111.314 108.800 -0.069 0.000 2.681 34 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 34 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 34 G C 0.296 175.168 174.900 -0.046 0.000 1.353 34 G CA -0.737 44.334 45.100 -0.048 0.000 0.872 34 G HN 0.718 nan 8.290 nan 0.000 0.557 35 G N -0.162 108.622 108.800 -0.026 0.000 2.563 35 G HA2 0.665 4.625 3.960 0.000 0.000 0.283 35 G HA3 0.665 4.625 3.960 0.000 0.000 0.283 35 G C -2.101 172.798 174.900 -0.001 0.000 1.309 35 G CA -0.186 44.906 45.100 -0.013 0.000 1.022 35 G HN 0.711 nan 8.290 nan 0.000 0.501 36 P HA 0.152 nan 4.420 nan 0.000 0.265 36 P C -0.397 176.942 177.300 0.065 0.000 1.187 36 P CA 0.398 63.529 63.100 0.052 0.000 0.766 36 P CB 0.488 32.240 31.700 0.086 0.000 0.820 37 K N 0.363 120.808 120.400 0.075 0.000 2.444 37 K HA 0.604 4.924 4.320 0.000 0.000 0.252 37 K C -1.300 175.353 176.600 0.089 0.000 0.993 37 K CA -1.146 55.173 56.287 0.055 0.000 0.847 37 K CB 1.128 33.636 32.500 0.014 0.000 1.340 37 K HN -0.010 nan 8.250 nan 0.000 0.446 38 V N 2.019 121.948 119.914 0.025 0.000 2.334 38 V HA 0.143 4.263 4.120 0.000 0.000 0.267 38 V C -0.417 175.638 176.094 -0.065 0.000 1.040 38 V CA -0.748 61.552 62.300 -0.001 0.000 0.866 38 V CB 1.074 32.853 31.823 -0.072 0.000 1.019 38 V HN 0.474 nan 8.190 nan 0.000 0.468 39 V N 5.485 125.350 119.914 -0.081 0.000 2.383 39 V HA 0.341 4.461 4.120 0.000 0.000 0.275 39 V C 0.233 176.137 176.094 -0.317 0.000 1.036 39 V CA -0.603 61.575 62.300 -0.204 0.000 0.889 39 V CB 1.254 32.993 31.823 -0.139 0.000 0.985 39 V HN 0.871 nan 8.190 nan 0.000 0.459 40 E N 4.626 124.562 120.200 -0.440 0.000 2.156 40 E HA 0.598 4.948 4.350 0.000 0.000 0.279 40 E C -1.379 174.887 176.600 -0.556 0.000 0.965 40 E CA -0.243 55.953 56.400 -0.340 0.000 0.789 40 E CB 1.613 31.190 29.700 -0.204 0.000 1.098 40 E HN 0.534 nan 8.360 nan 0.000 0.397 41 F N 0.505 120.410 119.950 -0.075 0.000 2.577 41 F HA 0.454 4.981 4.527 0.000 0.000 0.318 41 F C 0.235 176.017 175.800 -0.030 0.000 1.065 41 F CA -0.738 57.225 58.000 -0.061 0.000 0.929 41 F CB 2.394 41.357 39.000 -0.061 0.000 1.237 41 F HN 0.145 nan 8.300 nan 0.000 0.468 42 T N 3.379 118.042 114.554 0.182 0.000 2.881 42 T HA 0.651 5.001 4.350 0.000 0.000 0.290 42 T C -0.668 174.105 174.700 0.122 0.000 1.000 42 T CA -0.659 61.512 62.100 0.119 0.000 0.978 42 T CB 1.214 70.125 68.868 0.071 0.000 0.997 42 T HN 0.397 nan 8.240 nan 0.000 0.443 43 M N 2.756 122.423 119.600 0.112 0.000 2.393 43 M HA 0.507 4.987 4.480 0.000 0.000 0.299 43 M C -1.117 175.260 176.300 0.129 0.000 1.103 43 M CA -1.039 54.336 55.300 0.125 0.000 0.910 43 M CB 2.582 35.260 32.600 0.130 0.000 1.659 43 M HN 0.238 nan 8.290 nan 0.000 0.445 44 V N 4.057 124.040 119.914 0.115 0.000 2.394 44 V HA 0.444 4.564 4.120 0.000 0.000 0.282 44 V C -0.015 176.123 176.094 0.074 0.000 1.031 44 V CA -0.627 61.725 62.300 0.087 0.000 0.881 44 V CB 1.572 33.433 31.823 0.063 0.000 0.982 44 V HN 0.696 nan 8.190 nan 0.000 0.451 45 I N 4.701 125.287 120.570 0.027 0.000 2.416 45 I HA 0.280 4.450 4.170 0.000 0.000 0.288 45 I C 0.237 176.293 176.117 -0.101 0.000 1.051 45 I CA 0.088 61.325 61.300 -0.105 0.000 1.375 45 I CB 0.579 38.427 38.000 -0.252 0.000 1.407 45 I HN 0.526 nan 8.210 nan 0.000 0.516 46 E N 6.456 126.586 120.200 -0.118 0.000 2.185 46 E HA 0.288 4.638 4.350 0.000 0.000 0.261 46 E C -0.945 175.591 176.600 -0.106 0.000 0.879 46 E CA -0.575 55.780 56.400 -0.075 0.000 0.756 46 E CB 1.617 31.300 29.700 -0.028 0.000 1.152 46 E HN 0.491 nan 8.360 nan 0.000 0.416 47 E N 3.032 123.190 120.200 -0.071 0.000 2.217 47 E HA 0.150 4.500 4.350 0.000 0.000 0.279 47 E C -0.119 176.476 176.600 -0.007 0.000 1.068 47 E CA 0.019 56.393 56.400 -0.043 0.000 0.882 47 E CB 0.597 30.303 29.700 0.011 0.000 1.039 47 E HN 0.297 nan 8.360 nan 0.000 0.418 48 K N 1.869 122.259 120.400 -0.017 0.000 2.546 48 K HA 0.389 4.709 4.320 0.000 0.000 0.264 48 K C -0.983 175.582 176.600 -0.058 0.000 0.937 48 K CA -1.061 55.215 56.287 -0.019 0.000 0.833 48 K CB 1.618 34.101 32.500 -0.029 0.000 1.378 48 K HN 0.035 nan 8.250 nan 0.000 0.432 49 K N 2.841 123.185 120.400 -0.093 0.000 2.339 49 K HA 0.268 4.588 4.320 0.000 0.000 0.286 49 K C 0.083 176.586 176.600 -0.161 0.000 1.050 49 K CA -0.284 55.878 56.287 -0.207 0.000 0.956 49 K CB 0.320 32.685 32.500 -0.226 0.000 0.990 49 K HN 0.611 nan 8.250 nan 0.000 0.475 50 I N -1.011 119.439 120.570 -0.200 0.000 2.846 50 I HA 0.486 4.656 4.170 0.000 0.000 0.307 50 I C -0.660 175.327 176.117 -0.216 0.000 1.053 50 I CA -1.298 59.900 61.300 -0.170 0.000 1.050 50 I CB 1.884 39.799 38.000 -0.141 0.000 1.239 50 I HN 0.082 nan 8.210 nan 0.000 0.439 51 V N 4.922 124.733 119.914 -0.172 0.000 2.427 51 V HA 0.309 4.429 4.120 0.000 0.000 0.286 51 V C 0.825 176.801 176.094 -0.196 0.000 1.034 51 V CA -0.345 61.846 62.300 -0.182 0.000 0.893 51 V CB 1.506 33.258 31.823 -0.118 0.000 0.982 51 V HN 0.825 nan 8.190 nan 0.000 0.452 52 I N 0.337 120.743 120.570 -0.273 0.000 4.082 52 I HA 0.480 4.650 4.170 0.000 0.000 0.337 52 I C 0.022 176.040 176.117 -0.164 0.000 1.352 52 I CA -0.105 61.023 61.300 -0.286 0.000 1.097 52 I CB 0.604 38.252 38.000 -0.585 0.000 1.048 52 I HN 0.672 nan 8.210 nan 0.000 0.393 53 D N -1.380 118.952 120.400 -0.113 0.000 2.643 53 D HA 0.195 4.835 4.640 0.000 0.000 0.283 53 D C -0.265 176.025 176.300 -0.017 0.000 1.242 53 D CA -0.549 53.439 54.000 -0.020 0.000 0.863 53 D CB 0.537 41.381 40.800 0.073 0.000 1.382 53 D HN -0.221 nan 8.370 nan 0.000 0.444 54 D N -0.533 119.870 120.400 0.004 0.000 2.312 54 D HA 0.087 4.727 4.640 0.000 0.000 0.211 54 D C 1.777 178.083 176.300 0.009 0.000 0.964 54 D CA 1.343 55.344 54.000 0.002 0.000 0.877 54 D CB -0.225 40.580 40.800 0.008 0.000 0.924 54 D HN 0.505 nan 8.370 nan 0.000 0.515 55 A N -0.194 122.643 122.820 0.027 0.000 2.119 55 A HA 0.326 4.646 4.320 0.000 0.000 0.217 55 A C 1.842 179.438 177.584 0.019 0.000 1.153 55 A CA 1.299 53.359 52.037 0.038 0.000 0.692 55 A CB -0.210 18.840 19.000 0.084 0.000 0.799 55 A HN 0.266 nan 8.150 nan 0.000 0.458 56 G N -1.665 107.131 108.800 -0.007 0.000 2.134 56 G HA2 -0.187 3.773 3.960 0.000 0.000 0.209 56 G HA3 -0.187 3.773 3.960 0.000 0.000 0.209 56 G C 0.251 175.116 174.900 -0.057 0.000 0.993 56 G CA 0.159 45.239 45.100 -0.034 0.000 0.669 56 G HN 0.579 nan 8.290 nan 0.000 0.519 57 T N 1.585 116.098 114.554 -0.068 0.000 2.871 57 T HA 0.350 4.700 4.350 0.000 0.000 0.296 57 T C 0.385 174.945 174.700 -0.233 0.000 0.998 57 T CA 0.607 62.625 62.100 -0.137 0.000 1.162 57 T CB 1.073 69.785 68.868 -0.261 0.000 0.947 57 T HN 0.408 nan 8.240 nan 0.000 0.536 58 E N 1.791 121.870 120.200 -0.201 0.000 2.204 58 E HA 0.525 4.875 4.350 0.000 0.000 0.276 58 E C -0.825 175.601 176.600 -0.290 0.000 0.974 58 E CA -0.722 55.533 56.400 -0.241 0.000 0.815 58 E CB 1.827 31.414 29.700 -0.189 0.000 1.119 58 E HN 0.257 nan 8.360 nan 0.000 0.393 59 V N 2.978 122.669 119.914 -0.373 0.000 2.656 59 V HA 0.125 4.245 4.120 0.000 0.000 0.307 59 V C -0.412 175.504 176.094 -0.296 0.000 1.051 59 V CA -0.822 61.273 62.300 -0.341 0.000 0.893 59 V CB 1.803 33.257 31.823 -0.616 0.000 0.999 59 V HN 0.679 nan 8.190 nan 0.000 0.426 60 H N 3.691 122.712 119.070 -0.082 0.000 3.109 60 H HA 0.411 4.967 4.556 -0.000 0.000 0.266 60 H C 0.450 175.705 175.328 -0.123 0.000 1.334 60 H CA 0.145 56.152 56.048 -0.068 0.000 1.456 60 H CB 0.818 30.573 29.762 -0.011 0.000 1.587 60 H HN 0.774 nan 8.280 nan 0.000 0.500 61 A N 3.964 126.744 122.820 -0.066 0.000 2.351 61 A HA 0.446 4.766 4.320 0.000 0.000 0.257 61 A C 0.409 177.922 177.584 -0.120 0.000 1.087 61 A CA -0.427 51.565 52.037 -0.074 0.000 0.798 61 A CB 0.509 19.479 19.000 -0.050 0.000 1.033 61 A HN 0.710 nan 8.150 nan 0.000 0.488 62 M N 1.908 121.402 119.600 -0.176 0.000 2.018 62 M HA 0.477 4.957 4.480 0.000 0.000 0.311 62 M C -0.322 175.804 176.300 -0.290 0.000 0.928 62 M CA 0.034 55.170 55.300 -0.274 0.000 0.911 62 M CB 1.695 34.085 32.600 -0.350 0.000 1.447 62 M HN 0.724 nan 8.290 nan 0.000 0.407 63 A N 3.277 125.940 122.820 -0.262 0.000 2.310 63 A HA 0.755 5.075 4.320 0.000 0.000 0.304 63 A C -0.893 176.610 177.584 -0.134 0.000 1.231 63 A CA -0.546 51.401 52.037 -0.150 0.000 0.799 63 A CB 0.410 19.382 19.000 -0.046 0.000 1.162 63 A HN 0.665 nan 8.150 nan 0.000 0.486 64 F N 2.235 122.190 119.950 0.008 0.000 2.590 64 F HA 0.092 4.619 4.527 -0.000 0.000 0.389 64 F C 1.473 177.309 175.800 0.060 0.000 1.049 64 F CA 1.419 59.445 58.000 0.044 0.000 1.199 64 F CB 0.035 39.123 39.000 0.147 0.000 1.058 64 F HN 0.852 nan 8.300 nan 0.000 0.556 65 N N 1.945 120.783 118.700 0.230 0.000 2.753 65 N HA -0.224 4.516 4.740 0.000 0.000 0.251 65 N C 0.989 176.569 175.510 0.116 0.000 1.097 65 N CA 1.368 54.515 53.050 0.161 0.000 0.786 65 N CB -1.086 37.511 38.487 0.184 0.000 1.137 65 N HN 1.145 nan 8.380 nan 0.000 0.566 66 G N -2.497 106.352 108.800 0.081 0.000 2.162 66 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 66 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 66 G C 0.123 175.056 174.900 0.055 0.000 0.976 66 G CA 1.384 46.513 45.100 0.048 0.000 0.655 66 G HN 1.372 nan 8.290 nan 0.000 0.533 67 T N -2.652 111.954 114.554 0.087 0.000 2.908 67 T HA 0.723 5.073 4.350 0.000 0.000 0.290 67 T C -0.620 174.131 174.700 0.085 0.000 1.034 67 T CA -0.559 61.591 62.100 0.083 0.000 1.010 67 T CB 3.027 71.957 68.868 0.103 0.000 1.068 67 T HN 0.812 nan 8.240 nan 0.000 0.481 68 V N 4.106 124.055 119.914 0.058 0.000 2.376 68 V HA 0.477 4.597 4.120 0.000 0.000 0.287 68 V C -2.054 174.039 176.094 -0.001 0.000 1.015 68 V CA -1.867 60.461 62.300 0.047 0.000 0.834 68 V CB 1.370 33.243 31.823 0.084 0.000 1.001 68 V HN 0.846 nan 8.190 nan 0.000 0.428 69 P HA 0.214 nan 4.420 nan 0.000 0.274 69 P C 0.367 177.739 177.300 0.121 0.000 1.256 69 P CA 0.015 63.120 63.100 0.008 0.000 0.795 69 P CB 0.937 32.601 31.700 -0.060 0.000 1.038 70 G N 0.734 109.648 108.800 0.191 0.000 2.664 70 G HA2 0.269 4.229 3.960 0.000 0.000 0.242 70 G HA3 0.269 4.229 3.960 0.000 0.000 0.242 70 G C -2.250 172.838 174.900 0.313 0.000 1.225 70 G CA -0.838 44.450 45.100 0.313 0.000 0.849 70 G HN 0.427 nan 8.290 nan 0.000 0.581 71 P HA 0.138 nan 4.420 nan 0.000 0.274 71 P C -0.443 176.983 177.300 0.209 0.000 1.237 71 P CA -0.609 62.657 63.100 0.276 0.000 0.793 71 P CB 1.189 33.027 31.700 0.230 0.000 0.977 72 L N 2.436 123.724 121.223 0.108 0.000 2.313 72 L HA 0.269 4.609 4.340 0.000 0.000 0.282 72 L C 0.263 177.127 176.870 -0.010 0.000 1.092 72 L CA 0.121 54.890 54.840 -0.119 0.000 0.831 72 L CB -0.180 41.707 42.059 -0.286 0.000 1.159 72 L HN 0.293 nan 8.230 nan 0.000 0.442 73 M N 5.033 124.577 119.600 -0.094 0.000 2.209 73 M HA 0.441 4.921 4.480 0.000 0.000 0.355 73 M C -0.943 175.338 176.300 -0.031 0.000 1.171 73 M CA -0.571 54.596 55.300 -0.222 0.000 1.069 73 M CB 1.617 33.703 32.600 -0.857 0.000 1.622 73 M HN 0.277 nan 8.290 nan 0.000 0.459 74 V N 4.537 124.628 119.914 0.295 0.000 2.487 74 V HA 0.693 4.813 4.120 0.000 0.000 0.298 74 V C -0.254 175.969 176.094 0.215 0.000 1.028 74 V CA -0.709 61.617 62.300 0.043 0.000 0.860 74 V CB 1.632 33.224 31.823 -0.385 0.000 0.991 74 V HN 0.755 nan 8.190 nan 0.000 0.427 75 V N 1.837 121.775 119.914 0.040 0.000 3.156 75 V HA 0.739 4.859 4.120 0.000 0.000 0.311 75 V C -0.940 175.060 176.094 -0.157 0.000 1.208 75 V CA -0.897 61.427 62.300 0.040 0.000 1.063 75 V CB 2.227 34.082 31.823 0.054 0.000 1.098 75 V HN 0.825 nan 8.190 nan 0.000 0.452 76 H N -0.234 118.869 119.070 0.055 0.000 2.567 76 H HA 0.549 5.105 4.556 -0.000 0.000 0.345 76 H C -0.110 175.224 175.328 0.011 0.000 1.169 76 H CA -0.273 55.802 56.048 0.045 0.000 1.227 76 H CB 1.195 30.981 29.762 0.040 0.000 1.607 76 H HN 0.900 nan 8.280 nan 0.000 0.534 77 Q N 1.286 121.173 119.800 0.144 0.000 2.283 77 Q HA -0.124 4.216 4.340 0.000 0.000 0.301 77 Q C -0.328 175.678 176.000 0.010 0.000 1.063 77 Q CA 0.625 56.468 55.803 0.066 0.000 0.952 77 Q CB 0.148 28.938 28.738 0.087 0.000 1.166 77 Q HN 0.732 nan 8.270 nan 0.000 0.381 78 D N 1.510 121.862 120.400 -0.080 0.000 2.946 78 D HA -0.174 4.466 4.640 0.000 0.000 0.202 78 D C -0.782 175.377 176.300 -0.235 0.000 1.068 78 D CA 1.200 55.097 54.000 -0.171 0.000 1.011 78 D CB -0.625 40.123 40.800 -0.086 0.000 1.105 78 D HN 0.612 nan 8.370 nan 0.000 0.425 79 D N -0.671 119.639 120.400 -0.150 0.000 2.363 79 D HA 0.175 4.815 4.640 0.000 0.000 0.240 79 D C 0.432 176.509 176.300 -0.372 0.000 1.236 79 D CA 0.361 54.288 54.000 -0.122 0.000 0.927 79 D CB 0.213 41.003 40.800 -0.016 0.000 1.150 79 D HN 0.073 nan 8.370 nan 0.000 0.458 80 Y N 0.026 120.233 120.300 -0.153 0.000 2.341 80 Y HA 0.370 4.920 4.550 0.000 0.000 0.337 80 Y C 0.263 175.959 175.900 -0.340 0.000 1.014 80 Y CA -0.770 57.173 58.100 -0.261 0.000 1.111 80 Y CB 1.225 39.576 38.460 -0.182 0.000 1.194 80 Y HN 0.117 nan 8.280 nan 0.000 0.462 81 L N 3.796 124.694 121.223 -0.542 0.000 2.264 81 L HA 0.441 4.781 4.340 0.000 0.000 0.289 81 L C -0.530 176.117 176.870 -0.373 0.000 1.044 81 L CA -0.348 54.190 54.840 -0.504 0.000 0.807 81 L CB 0.843 42.322 42.059 -0.965 0.000 1.192 81 L HN 0.722 nan 8.230 nan 0.000 0.425 82 E N 5.150 125.284 120.200 -0.109 0.000 2.141 82 E HA 0.317 4.667 4.350 0.000 0.000 0.259 82 E C -1.608 175.018 176.600 0.044 0.000 0.883 82 E CA -0.781 55.589 56.400 -0.050 0.000 0.744 82 E CB 1.482 31.150 29.700 -0.053 0.000 1.150 82 E HN 0.512 nan 8.360 nan 0.000 0.420 83 L N 4.126 125.390 121.223 0.068 0.000 2.296 83 L HA 0.465 4.805 4.340 0.000 0.000 0.286 83 L C -0.761 176.171 176.870 0.103 0.000 1.023 83 L CA -0.063 54.856 54.840 0.132 0.000 0.812 83 L CB 1.844 44.009 42.059 0.177 0.000 1.223 83 L HN 0.391 nan 8.230 nan 0.000 0.421 84 T N 6.497 121.107 114.554 0.093 0.000 2.728 84 T HA 0.455 4.805 4.350 0.000 0.000 0.296 84 T C -0.573 174.183 174.700 0.093 0.000 0.940 84 T CA -0.011 62.136 62.100 0.078 0.000 1.013 84 T CB 0.437 69.339 68.868 0.057 0.000 0.912 84 T HN 0.468 nan 8.240 nan 0.000 0.484 85 L N 5.721 127.004 121.223 0.100 0.000 2.313 85 L HA 0.665 5.005 4.340 0.000 0.000 0.283 85 L C -1.117 175.817 176.870 0.107 0.000 1.013 85 L CA -0.520 54.391 54.840 0.118 0.000 0.816 85 L CB 0.861 43.005 42.059 0.142 0.000 1.236 85 L HN 0.596 nan 8.230 nan 0.000 0.419 86 I N 4.545 125.178 120.570 0.104 0.000 2.406 86 I HA 0.375 4.545 4.170 0.000 0.000 0.290 86 I C -0.513 175.654 176.117 0.083 0.000 0.999 86 I CA -0.575 60.776 61.300 0.084 0.000 1.124 86 I CB 1.701 39.742 38.000 0.069 0.000 1.289 86 I HN 0.545 nan 8.210 nan 0.000 0.441 87 N N 8.704 127.456 118.700 0.086 0.000 2.609 87 N HA 0.365 5.105 4.740 0.000 0.000 0.234 87 N C -2.620 172.936 175.510 0.076 0.000 1.001 87 N CA -2.181 50.927 53.050 0.096 0.000 0.926 87 N CB 1.041 39.613 38.487 0.142 0.000 1.130 87 N HN 0.191 nan 8.380 nan 0.000 0.510 88 P HA 0.058 nan 4.420 nan 0.000 0.269 88 P C 0.359 177.689 177.300 0.050 0.000 1.215 88 P CA 0.058 63.188 63.100 0.049 0.000 0.780 88 P CB 0.705 32.428 31.700 0.039 0.000 0.898 89 E N 0.416 120.641 120.200 0.041 0.000 2.333 89 E HA -0.160 4.190 4.350 0.000 0.000 0.198 89 E C 1.008 177.630 176.600 0.037 0.000 1.007 89 E CA 1.446 57.869 56.400 0.038 0.000 0.845 89 E CB -0.997 28.721 29.700 0.030 0.000 0.766 89 E HN 0.494 nan 8.360 nan 0.000 0.507 90 T N -1.580 112.996 114.554 0.036 0.000 3.035 90 T HA -0.021 4.329 4.350 0.000 0.000 0.268 90 T C 0.820 175.545 174.700 0.042 0.000 1.109 90 T CA 0.017 62.138 62.100 0.035 0.000 1.119 90 T CB -0.197 68.689 68.868 0.031 0.000 0.900 90 T HN -0.030 nan 8.240 nan 0.000 0.503 91 N N 2.016 120.748 118.700 0.053 0.000 2.381 91 N HA 0.269 5.009 4.740 0.000 0.000 0.254 91 N C 1.398 176.947 175.510 0.064 0.000 1.264 91 N CA 0.546 53.640 53.050 0.073 0.000 0.942 91 N CB 1.356 39.914 38.487 0.118 0.000 1.190 91 N HN 0.484 nan 8.380 nan 0.000 0.495 92 T N -2.983 111.610 114.554 0.065 0.000 2.971 92 T HA 0.339 4.689 4.350 0.000 0.000 0.252 92 T C 0.687 175.396 174.700 0.015 0.000 1.022 92 T CA 0.059 62.182 62.100 0.038 0.000 0.980 92 T CB 0.055 68.942 68.868 0.033 0.000 1.044 92 T HN 0.201 nan 8.240 nan 0.000 0.501 93 L N 1.646 122.863 121.223 -0.010 0.000 2.322 93 L HA 0.601 4.941 4.340 0.000 0.000 0.269 93 L C 0.240 176.953 176.870 -0.262 0.000 1.012 93 L CA -1.401 53.360 54.840 -0.132 0.000 0.815 93 L CB 1.864 43.801 42.059 -0.202 0.000 1.295 93 L HN 0.161 nan 8.230 nan 0.000 0.438 94 M N 2.086 121.553 119.600 -0.221 0.000 2.238 94 M HA 0.248 4.728 4.480 0.000 0.000 0.347 94 M C -0.989 175.075 176.300 -0.394 0.000 1.173 94 M CA 0.482 55.666 55.300 -0.193 0.000 1.147 94 M CB 0.195 32.740 32.600 -0.091 0.000 1.547 94 M HN 0.536 nan 8.290 nan 0.000 0.455 95 H N 2.695 121.788 119.070 0.038 0.000 2.949 95 H HA 0.597 5.153 4.556 -0.000 0.000 0.356 95 H C -0.915 174.432 175.328 0.033 0.000 1.212 95 H CA -0.669 55.393 56.048 0.024 0.000 1.136 95 H CB 1.891 31.666 29.762 0.021 0.000 1.869 95 H HN 0.794 nan 8.280 nan 0.000 0.556 96 N N 0.284 119.100 118.700 0.194 0.000 3.344 96 N HA 0.387 5.127 4.740 0.000 0.000 0.296 96 N C -1.517 174.122 175.510 0.214 0.000 1.571 96 N CA -0.700 52.445 53.050 0.158 0.000 0.844 96 N CB 1.845 40.381 38.487 0.081 0.000 1.718 96 N HN 0.627 nan 8.380 nan 0.000 0.589 97 I N -0.678 119.965 120.570 0.121 0.000 2.722 97 I HA 0.454 4.624 4.170 0.000 0.000 0.295 97 I C -1.676 174.375 176.117 -0.110 0.000 1.161 97 I CA -0.705 60.600 61.300 0.008 0.000 1.032 97 I CB 1.643 39.541 38.000 -0.170 0.000 1.244 97 I HN 0.484 nan 8.210 nan 0.000 0.421 98 N N 7.172 125.714 118.700 -0.264 0.000 2.448 98 N HA 0.389 5.129 4.740 0.000 0.000 0.279 98 N C -1.688 173.611 175.510 -0.352 0.000 1.025 98 N CA -0.382 52.516 53.050 -0.254 0.000 0.898 98 N CB 1.785 40.092 38.487 -0.300 0.000 1.303 98 N HN 0.284 nan 8.380 nan 0.000 0.495 99 F N 1.026 120.842 119.950 -0.225 0.000 2.391 99 F HA 0.265 4.792 4.527 -0.000 0.000 0.359 99 F C 1.901 177.609 175.800 -0.154 0.000 1.122 99 F CA -0.527 57.326 58.000 -0.245 0.000 1.120 99 F CB 0.841 39.507 39.000 -0.557 0.000 1.142 99 F HN 0.532 nan 8.300 nan 0.000 0.483 100 H N 1.898 120.984 119.070 0.028 0.000 2.518 100 H HA -0.100 4.456 4.556 0.000 0.000 0.289 100 H C 1.854 177.126 175.328 -0.094 0.000 1.051 100 H CA 0.566 56.651 56.048 0.062 0.000 1.280 100 H CB 0.461 30.366 29.762 0.238 0.000 1.380 100 H HN 0.762 nan 8.280 nan 0.000 0.566 101 A N 1.021 123.667 122.820 -0.291 0.000 2.067 101 A HA 0.255 4.575 4.320 0.000 0.000 0.217 101 A C 1.435 178.633 177.584 -0.643 0.000 1.156 101 A CA 0.554 51.989 52.037 -1.004 0.000 0.683 101 A CB -0.005 18.468 19.000 -0.877 0.000 0.808 101 A HN 0.317 nan 8.150 nan 0.000 0.455 102 A N -0.867 121.545 122.820 -0.679 0.000 2.264 102 A HA 0.622 4.942 4.320 0.000 0.000 0.304 102 A C -0.051 177.348 177.584 -0.309 0.000 1.100 102 A CA -0.151 51.443 52.037 -0.738 0.000 0.839 102 A CB 0.454 18.695 19.000 -1.265 0.000 1.121 102 A HN 0.157 nan 8.150 nan 0.000 0.496 103 T N 0.476 114.918 114.554 -0.187 0.000 2.815 103 T HA 0.675 5.025 4.350 0.000 0.000 0.289 103 T C -0.004 174.664 174.700 -0.054 0.000 1.000 103 T CA 0.521 62.568 62.100 -0.089 0.000 0.958 103 T CB 0.928 69.768 68.868 -0.046 0.000 0.944 103 T HN 2.189 nan 8.240 nan 0.000 0.442 104 G N 1.874 110.648 108.800 -0.044 0.000 2.539 104 G HA2 0.421 4.381 3.960 0.000 0.000 0.686 104 G HA3 0.421 4.381 3.960 0.000 0.000 0.686 104 G C 0.158 175.047 174.900 -0.018 0.000 1.258 104 G CA -0.271 44.817 45.100 -0.019 0.000 0.846 104 G HN 1.786 nan 8.290 nan 0.000 0.647 105 A N -0.300 122.518 122.820 -0.003 0.000 2.640 105 A HA 0.089 4.409 4.320 0.000 0.000 0.300 105 A C 1.546 179.130 177.584 0.000 0.000 1.499 105 A CA 1.629 53.669 52.037 0.004 0.000 0.759 105 A CB -1.872 17.136 19.000 0.014 0.000 1.048 105 A HN 2.587 nan 8.150 nan 0.000 0.450 106 L N -4.065 117.156 121.223 -0.004 0.000 4.001 106 L HA -0.284 4.056 4.340 0.000 0.000 0.413 106 L C 1.636 178.498 176.870 -0.014 0.000 1.185 106 L CA 0.924 55.762 54.840 -0.002 0.000 0.963 106 L CB -1.872 40.193 42.059 0.011 0.000 1.976 106 L HN 2.415 nan 8.230 nan 0.000 0.939 107 G N -2.140 106.639 108.800 -0.035 0.000 2.175 107 G HA2 0.110 4.070 3.960 0.000 0.000 0.244 107 G HA3 0.110 4.070 3.960 0.000 0.000 0.244 107 G C 1.034 175.910 174.900 -0.040 0.000 0.982 107 G CA 0.473 45.536 45.100 -0.062 0.000 0.641 107 G HN 1.701 nan 8.290 nan 0.000 0.527 108 G N -1.557 107.240 108.800 -0.006 0.000 2.336 108 G HA2 0.175 4.135 3.960 0.000 0.000 0.194 108 G HA3 0.175 4.135 3.960 0.000 0.000 0.194 108 G C 1.880 176.809 174.900 0.047 0.000 0.999 108 G CA 1.107 46.235 45.100 0.047 0.000 0.669 108 G HN 1.783 nan 8.290 nan 0.000 0.482 109 G N 0.967 109.778 108.800 0.018 0.000 2.442 109 G HA2 0.190 4.150 3.960 0.000 0.000 0.219 109 G HA3 0.190 4.150 3.960 0.000 0.000 0.219 109 G C 1.739 176.655 174.900 0.028 0.000 1.141 109 G CA 1.831 46.944 45.100 0.021 0.000 0.763 109 G HN 1.459 nan 8.290 nan 0.000 0.554 110 G N 0.178 108.992 108.800 0.024 0.000 2.509 110 G HA2 0.048 4.008 3.960 0.000 0.000 0.218 110 G HA3 0.048 4.008 3.960 0.000 0.000 0.218 110 G C 1.432 176.349 174.900 0.029 0.000 1.124 110 G CA 0.337 45.451 45.100 0.023 0.000 0.776 110 G HN 0.453 nan 8.290 nan 0.000 0.547 111 L N 0.521 121.767 121.223 0.039 0.000 2.766 111 L HA 0.207 4.547 4.340 0.000 0.000 0.242 111 L C 1.607 178.510 176.870 0.056 0.000 1.136 111 L CA 0.763 55.630 54.840 0.045 0.000 0.933 111 L CB 0.651 42.740 42.059 0.050 0.000 1.241 111 L HN 0.246 nan 8.230 nan 0.000 0.522 112 T N -5.097 109.494 114.554 0.062 0.000 3.288 112 T HA 0.206 4.556 4.350 0.000 0.000 0.293 112 T C 0.309 175.054 174.700 0.075 0.000 1.008 112 T CA -0.426 61.721 62.100 0.077 0.000 0.929 112 T CB -0.035 68.894 68.868 0.102 0.000 1.152 112 T HN 0.053 nan 8.240 nan 0.000 0.517 113 E N 2.672 122.904 120.200 0.054 0.000 2.238 113 E HA 0.301 4.651 4.350 0.000 0.000 0.264 113 E C -0.001 176.627 176.600 0.048 0.000 1.136 113 E CA -0.109 56.317 56.400 0.043 0.000 0.929 113 E CB 0.266 29.979 29.700 0.022 0.000 1.010 113 E HN 0.707 nan 8.360 nan 0.000 0.440 114 I N 0.605 121.213 120.570 0.064 0.000 2.436 114 I HA 0.392 4.562 4.170 0.000 0.000 0.289 114 I C -0.342 175.810 176.117 0.058 0.000 1.010 114 I CA -1.008 60.331 61.300 0.066 0.000 1.098 114 I CB 1.528 39.581 38.000 0.088 0.000 1.266 114 I HN 0.169 nan 8.210 nan 0.000 0.434 115 N N 5.795 124.519 118.700 0.041 0.000 2.445 115 N HA 0.371 5.111 4.740 0.000 0.000 0.264 115 N C -2.593 172.947 175.510 0.050 0.000 1.227 115 N CA -1.239 51.829 53.050 0.030 0.000 0.963 115 N CB 0.463 38.961 38.487 0.018 0.000 1.188 115 N HN 0.444 nan 8.380 nan 0.000 0.491 116 P HA 0.003 nan 4.420 nan 0.000 0.262 116 P C 0.528 177.855 177.300 0.046 0.000 1.182 116 P CA 0.996 64.132 63.100 0.059 0.000 0.761 116 P CB 0.351 32.081 31.700 0.049 0.000 0.795 117 G N 1.472 110.301 108.800 0.048 0.000 2.157 117 G HA2 -0.204 3.756 3.960 0.000 0.000 0.239 117 G HA3 -0.204 3.756 3.960 0.000 0.000 0.239 117 G C -0.074 174.850 174.900 0.039 0.000 0.982 117 G CA -0.287 44.837 45.100 0.039 0.000 0.650 117 G HN 0.548 nan 8.290 nan 0.000 0.527 118 E N -0.059 120.170 120.200 0.048 0.000 2.263 118 E HA 0.642 4.992 4.350 0.000 0.000 0.264 118 E C 0.066 176.700 176.600 0.057 0.000 0.923 118 E CA -0.814 55.615 56.400 0.047 0.000 0.802 118 E CB 1.586 31.314 29.700 0.046 0.000 1.228 118 E HN 0.492 nan 8.360 nan 0.000 0.417 119 K N -0.349 120.083 120.400 0.052 0.000 2.466 119 K HA 0.732 5.052 4.320 0.000 0.000 0.260 119 K C -0.955 175.679 176.600 0.058 0.000 1.011 119 K CA -0.745 55.577 56.287 0.059 0.000 0.871 119 K CB 2.397 34.929 32.500 0.052 0.000 1.404 119 K HN 0.394 nan 8.250 nan 0.000 0.450 120 T N 0.276 114.869 114.554 0.066 0.000 2.853 120 T HA 0.544 4.894 4.350 0.000 0.000 0.311 120 T C -1.753 172.987 174.700 0.067 0.000 1.307 120 T CA -0.813 61.325 62.100 0.063 0.000 1.019 120 T CB 1.006 69.917 68.868 0.072 0.000 1.264 120 T HN 0.576 nan 8.240 nan 0.000 0.497 121 I N 3.598 124.202 120.570 0.058 0.000 2.447 121 I HA 0.523 4.693 4.170 0.000 0.000 0.287 121 I C -1.138 175.016 176.117 0.062 0.000 1.023 121 I CA -0.911 60.423 61.300 0.057 0.000 1.083 121 I CB 1.874 39.894 38.000 0.034 0.000 1.245 121 I HN 0.412 nan 8.210 nan 0.000 0.434 122 L N 7.251 128.525 121.223 0.085 0.000 2.329 122 L HA 0.613 4.953 4.340 0.000 0.000 0.279 122 L C -0.568 176.348 176.870 0.076 0.000 1.014 122 L CA -0.171 54.730 54.840 0.101 0.000 0.814 122 L CB 1.530 43.688 42.059 0.164 0.000 1.257 122 L HN 0.582 nan 8.230 nan 0.000 0.424 123 R N 4.433 124.976 120.500 0.071 0.000 2.534 123 R HA 0.659 4.999 4.340 0.000 0.000 0.301 123 R C -1.786 174.590 176.300 0.126 0.000 0.961 123 R CA -0.570 55.548 56.100 0.030 0.000 0.871 123 R CB 1.270 31.573 30.300 0.006 0.000 1.170 123 R HN 0.665 nan 8.270 nan 0.000 0.446 124 F N 0.626 120.546 119.950 -0.051 0.000 2.613 124 F HA 0.505 5.032 4.527 -0.000 0.000 0.310 124 F C -1.233 174.520 175.800 -0.078 0.000 1.085 124 F CA -1.248 56.715 58.000 -0.062 0.000 0.945 124 F CB 1.300 40.196 39.000 -0.173 0.000 1.298 124 F HN 0.272 nan 8.300 nan 0.000 0.455 125 K N 2.166 122.585 120.400 0.033 0.000 2.258 125 K HA 0.658 4.978 4.320 0.000 0.000 0.284 125 K C -0.424 176.098 176.600 -0.129 0.000 1.051 125 K CA -0.498 55.579 56.287 -0.351 0.000 0.923 125 K CB 1.155 33.453 32.500 -0.337 0.000 1.046 125 K HN 0.927 nan 8.250 nan 0.000 0.474 126 A N 3.938 126.589 122.820 -0.282 0.000 3.004 126 A HA 0.078 4.398 4.320 0.000 0.000 0.286 126 A C 1.005 178.533 177.584 -0.093 0.000 1.632 126 A CA -0.366 51.604 52.037 -0.111 0.000 1.339 126 A CB -0.577 18.325 19.000 -0.164 0.000 1.136 126 A HN 0.915 nan 8.150 nan 0.000 0.577 127 T N -1.350 113.166 114.554 -0.064 0.000 3.067 127 T HA 0.117 4.467 4.350 0.000 0.000 0.261 127 T C 0.621 175.328 174.700 0.011 0.000 1.110 127 T CA 0.792 62.866 62.100 -0.043 0.000 1.113 127 T CB -0.149 68.699 68.868 -0.032 0.000 0.917 127 T HN 0.497 nan 8.240 nan 0.000 0.499 128 K N 2.462 122.882 120.400 0.033 0.000 2.426 128 K HA 0.464 4.784 4.320 0.000 0.000 0.254 128 K C -3.098 173.656 176.600 0.257 0.000 0.936 128 K CA -2.421 53.952 56.287 0.144 0.000 0.801 128 K CB 2.332 34.956 32.500 0.207 0.000 1.139 128 K HN 0.061 nan 8.250 nan 0.000 0.424 129 P HA 0.340 nan 4.420 nan 0.000 0.285 129 P C -0.305 177.071 177.300 0.126 0.000 1.259 129 P CA -0.079 63.191 63.100 0.284 0.000 0.794 129 P CB 1.595 33.470 31.700 0.291 0.000 0.940 130 G N 1.033 109.805 108.800 -0.047 0.000 2.341 130 G HA2 0.348 4.308 3.960 0.000 0.000 0.293 130 G HA3 0.348 4.308 3.960 0.000 0.000 0.293 130 G C -1.186 173.346 174.900 -0.614 0.000 1.298 130 G CA -0.384 44.101 45.100 -1.024 0.000 0.868 130 G HN 0.490 nan 8.290 nan 0.000 0.540 131 V N -2.104 117.329 119.914 -0.803 0.000 2.539 131 V HA 0.937 5.057 4.120 0.000 0.000 0.292 131 V C -0.579 175.234 176.094 -0.468 0.000 1.045 131 V CA -0.958 61.134 62.300 -0.345 0.000 0.945 131 V CB 1.001 32.692 31.823 -0.220 0.000 0.993 131 V HN 0.791 nan 8.190 nan 0.000 0.464 132 F N 1.378 121.291 119.950 -0.061 0.000 2.581 132 F HA 0.607 5.134 4.527 0.000 0.000 0.311 132 F C 0.043 175.827 175.800 -0.026 0.000 1.113 132 F CA -0.970 57.037 58.000 0.011 0.000 0.935 132 F CB 2.201 41.248 39.000 0.077 0.000 1.232 132 F HN 0.431 nan 8.300 nan 0.000 0.445 133 V N 2.889 122.865 119.914 0.102 0.000 2.843 133 V HA 0.073 4.193 4.120 0.000 0.000 0.305 133 V C -0.694 175.272 176.094 -0.214 0.000 1.065 133 V CA 0.009 62.216 62.300 -0.155 0.000 1.116 133 V CB 0.604 32.264 31.823 -0.272 0.000 0.968 133 V HN 0.641 nan 8.190 nan 0.000 0.487 134 Y N 2.730 122.870 120.300 -0.267 0.000 2.536 134 Y HA 0.875 5.425 4.550 0.000 0.000 0.347 134 Y C -0.566 175.185 175.900 -0.249 0.000 1.000 134 Y CA -1.490 56.337 58.100 -0.456 0.000 1.051 134 Y CB 1.482 39.458 38.460 -0.808 0.000 1.259 134 Y HN 0.861 nan 8.280 nan 0.000 0.468 135 H N -0.215 118.839 119.070 -0.027 0.000 3.037 135 H HA 0.486 5.042 4.556 -0.000 0.000 0.336 135 H C -1.549 173.935 175.328 0.260 0.000 1.323 135 H CA -1.484 54.660 56.048 0.162 0.000 1.159 135 H CB 0.712 30.497 29.762 0.037 0.000 1.882 135 H HN 1.125 nan 8.280 nan 0.000 0.535 136 C N 1.808 121.406 119.300 0.498 0.000 2.652 136 C HA 0.775 5.235 4.460 0.000 0.000 0.412 136 C C 0.639 175.804 174.990 0.291 0.000 1.294 136 C CA 0.701 59.913 59.018 0.322 0.000 2.127 136 C CB -1.013 26.866 27.740 0.232 0.000 2.691 136 C HN 0.985 nan 8.230 nan 0.000 0.615 137 A N 6.620 129.520 122.820 0.132 0.000 3.158 137 A HA 0.536 4.856 4.320 0.000 0.000 0.302 137 A C -2.980 174.603 177.584 -0.001 0.000 1.162 137 A CA -0.693 51.414 52.037 0.116 0.000 0.824 137 A CB 0.331 19.441 19.000 0.183 0.000 1.322 137 A HN 0.707 nan 8.150 nan 0.000 0.510 138 P HA 0.404 nan 4.420 nan 0.000 0.282 138 P C -2.732 174.534 177.300 -0.058 0.000 1.262 138 P CA -1.314 61.704 63.100 -0.138 0.000 0.773 138 P CB 0.332 31.844 31.700 -0.314 0.000 0.879 139 P HA -0.010 nan 4.420 nan 0.000 0.260 139 P C 1.167 178.473 177.300 0.010 0.000 1.172 139 P CA 1.519 64.622 63.100 0.006 0.000 0.760 139 P CB -0.054 31.648 31.700 0.004 0.000 0.773 140 G N 3.080 111.899 108.800 0.033 0.000 2.225 140 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 140 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 140 G C 0.496 175.449 174.900 0.089 0.000 0.988 140 G CA 0.024 45.151 45.100 0.045 0.000 0.625 140 G HN 0.492 nan 8.290 nan 0.000 0.527 141 M N 0.888 120.553 119.600 0.108 0.000 2.747 141 M HA 0.324 4.804 4.480 0.000 0.000 0.402 141 M C 1.823 178.288 176.300 0.275 0.000 1.238 141 M CA -0.031 55.422 55.300 0.253 0.000 0.877 141 M CB 0.475 33.258 32.600 0.305 0.000 1.424 141 M HN 0.054 nan 8.290 nan 0.000 0.511 142 V N 2.476 122.493 119.914 0.171 0.000 2.223 142 V HA -0.154 3.966 4.120 0.000 0.000 0.244 142 V C -0.289 175.922 176.094 0.196 0.000 1.045 142 V CA 2.262 64.655 62.300 0.154 0.000 1.000 142 V CB -1.751 30.148 31.823 0.125 0.000 0.635 142 V HN 0.266 nan 8.190 nan 0.000 0.445 143 P HA -0.194 nan 4.420 nan 0.000 0.218 143 P C 1.428 178.862 177.300 0.223 0.000 1.149 143 P CA 1.617 64.794 63.100 0.127 0.000 0.817 143 P CB -0.185 31.550 31.700 0.058 0.000 0.785 144 W N 1.273 122.652 121.300 0.132 0.000 2.358 144 W HA -0.163 4.497 4.660 -0.000 0.000 0.303 144 W C 2.468 179.095 176.519 0.180 0.000 1.208 144 W CA 1.606 59.046 57.345 0.158 0.000 1.274 144 W CB -1.248 28.377 29.460 0.276 0.000 1.138 144 W HN 0.095 nan 8.180 nan 0.000 0.515 145 H N -1.380 117.693 119.070 0.006 0.000 2.357 145 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 145 H C 2.188 177.463 175.328 -0.088 0.000 1.082 145 H CA 1.959 57.916 56.048 -0.152 0.000 1.342 145 H CB -0.453 29.304 29.762 -0.008 0.000 1.389 145 H HN 0.005 nan 8.280 nan 0.000 0.511 146 V N 1.287 121.272 119.914 0.118 0.000 2.295 146 V HA -0.189 3.931 4.120 0.000 0.000 0.246 146 V C 2.678 178.767 176.094 -0.008 0.000 1.049 146 V CA 1.688 64.010 62.300 0.036 0.000 1.024 146 V CB -0.444 31.350 31.823 -0.048 0.000 0.648 146 V HN 0.387 nan 8.190 nan 0.000 0.447 147 V N -2.837 117.096 119.914 0.031 0.000 3.573 147 V HA 0.117 4.237 4.120 0.000 0.000 0.270 147 V C 1.598 177.767 176.094 0.124 0.000 1.221 147 V CA 1.318 63.662 62.300 0.073 0.000 1.163 147 V CB -0.109 31.846 31.823 0.220 0.000 0.847 147 V HN 0.414 nan 8.190 nan 0.000 0.468 148 S N 0.920 116.624 115.700 0.006 0.000 2.605 148 S HA 0.479 4.949 4.470 0.000 0.000 0.217 148 S C 1.565 176.205 174.600 0.067 0.000 0.958 148 S CA 0.673 58.877 58.200 0.007 0.000 0.919 148 S CB 0.245 63.230 63.200 -0.358 0.000 0.780 148 S HN 1.327 nan 8.310 nan 0.000 0.507 149 G N 1.521 110.334 108.800 0.021 0.000 2.159 149 G HA2 -0.243 3.717 3.960 0.000 0.000 0.227 149 G HA3 -0.243 3.717 3.960 0.000 0.000 0.227 149 G C 0.200 175.090 174.900 -0.017 0.000 0.986 149 G CA -0.028 45.072 45.100 -0.002 0.000 0.651 149 G HN 0.478 nan 8.290 nan 0.000 0.523 150 M N 1.701 121.278 119.600 -0.039 0.000 3.586 150 M HA 0.412 4.892 4.480 0.000 0.000 0.225 150 M C 0.303 176.736 176.300 0.222 0.000 1.428 150 M CA 0.200 55.466 55.300 -0.058 0.000 1.613 150 M CB -0.669 31.817 32.600 -0.192 0.000 1.063 150 M HN 0.577 nan 8.290 nan 0.000 0.593 151 N N -0.211 118.628 118.700 0.233 0.000 2.710 151 N HA 0.873 5.613 4.740 0.000 0.000 0.257 151 N C -0.805 174.612 175.510 -0.155 0.000 1.327 151 N CA -0.852 52.259 53.050 0.101 0.000 0.861 151 N CB 1.365 39.855 38.487 0.006 0.000 1.532 151 N HN 0.171 nan 8.380 nan 0.000 0.499 152 G N -0.814 107.541 108.800 -0.742 0.000 2.677 152 G HA2 0.890 4.850 3.960 0.000 0.000 0.283 152 G HA3 0.890 4.850 3.960 0.000 0.000 0.283 152 G C -1.786 172.573 174.900 -0.902 0.000 1.221 152 G CA -0.270 44.348 45.100 -0.803 0.000 0.851 152 G HN 1.086 nan 8.290 nan 0.000 0.504 153 A N -1.007 121.369 122.820 -0.741 0.000 2.602 153 A HA 0.824 5.144 4.320 0.000 0.000 0.290 153 A C -1.030 176.509 177.584 -0.076 0.000 1.114 153 A CA -0.151 51.662 52.037 -0.373 0.000 0.683 153 A CB 1.203 19.968 19.000 -0.392 0.000 1.281 153 A HN 1.907 nan 8.150 nan 0.000 0.416 154 I N -1.839 118.779 120.570 0.080 0.000 3.002 154 I HA 0.861 5.031 4.170 0.000 0.000 0.310 154 I C -0.721 175.425 176.117 0.048 0.000 1.087 154 I CA -1.167 60.178 61.300 0.075 0.000 1.017 154 I CB 2.228 40.344 38.000 0.193 0.000 1.226 154 I HN 0.780 nan 8.210 nan 0.000 0.443 155 M N 4.614 124.214 119.600 -0.000 0.000 2.253 155 M HA 0.544 5.024 4.480 0.000 0.000 0.314 155 M C -1.877 174.462 176.300 0.065 0.000 1.019 155 M CA -0.688 54.633 55.300 0.035 0.000 0.932 155 M CB 1.814 34.385 32.600 -0.049 0.000 1.606 155 M HN 0.537 nan 8.290 nan 0.000 0.430 156 V N 6.780 126.800 119.914 0.177 0.000 2.294 156 V HA 0.337 4.457 4.120 0.000 0.000 0.272 156 V C -0.054 176.159 176.094 0.198 0.000 1.027 156 V CA -0.577 61.808 62.300 0.140 0.000 0.823 156 V CB 0.745 32.680 31.823 0.187 0.000 1.030 156 V HN 0.825 nan 8.190 nan 0.000 0.457 157 L N 7.240 128.472 121.223 0.014 0.000 2.417 157 L HA 0.355 4.695 4.340 0.000 0.000 0.268 157 L C -2.048 174.899 176.870 0.129 0.000 1.158 157 L CA -1.560 53.289 54.840 0.015 0.000 0.819 157 L CB 1.037 42.982 42.059 -0.190 0.000 1.112 157 L HN 0.372 nan 8.230 nan 0.000 0.458 158 P HA 0.078 nan 4.420 nan 0.000 0.269 158 P C -0.011 177.412 177.300 0.206 0.000 1.215 158 P CA -0.181 63.004 63.100 0.142 0.000 0.780 158 P CB 0.482 32.234 31.700 0.087 0.000 0.898 159 R N 1.510 122.102 120.500 0.153 0.000 2.152 159 R HA -0.114 4.226 4.340 0.000 0.000 0.232 159 R C 0.890 177.215 176.300 0.041 0.000 1.117 159 R CA 1.137 57.287 56.100 0.084 0.000 0.981 159 R CB -0.191 30.122 30.300 0.020 0.000 0.870 159 R HN 0.558 nan 8.270 nan 0.000 0.451 160 E N 0.484 120.730 120.200 0.078 0.000 2.403 160 E HA 0.137 4.487 4.350 0.000 0.000 0.188 160 E C 0.776 177.452 176.600 0.127 0.000 1.056 160 E CA 0.327 56.788 56.400 0.103 0.000 0.892 160 E CB 0.445 30.223 29.700 0.130 0.000 1.049 160 E HN 0.410 nan 8.360 nan 0.000 0.465 161 G N 1.191 110.037 108.800 0.077 0.000 2.782 161 G HA2 -0.285 3.675 3.960 0.000 0.000 0.228 161 G HA3 -0.285 3.675 3.960 0.000 0.000 0.228 161 G C -0.239 174.596 174.900 -0.110 0.000 1.372 161 G CA -0.600 44.481 45.100 -0.032 0.000 0.862 161 G HN 0.194 nan 8.290 nan 0.000 0.547 162 L N 0.547 121.608 121.223 -0.270 0.000 2.417 162 L HA 0.594 4.934 4.340 0.000 0.000 0.268 162 L C 0.696 177.339 176.870 -0.377 0.000 1.158 162 L CA -0.309 54.322 54.840 -0.348 0.000 0.819 162 L CB 0.865 42.693 42.059 -0.385 0.000 1.112 162 L HN 0.693 nan 8.230 nan 0.000 0.458 163 H N -1.113 117.892 119.070 -0.108 0.000 2.928 163 H HA 0.291 4.847 4.556 -0.000 0.000 0.371 163 H C -0.813 174.501 175.328 -0.023 0.000 1.186 163 H CA -0.927 55.073 56.048 -0.080 0.000 1.134 163 H CB 1.373 31.107 29.762 -0.046 0.000 1.824 163 H HN 0.626 nan 8.280 nan 0.000 0.554 164 D N -0.248 120.121 120.400 -0.052 0.000 2.447 164 D HA 0.111 4.751 4.640 0.000 0.000 0.265 164 D C 1.567 177.890 176.300 0.038 0.000 1.250 164 D CA -0.248 53.671 54.000 -0.136 0.000 1.046 164 D CB 0.044 40.653 40.800 -0.318 0.000 1.095 164 D HN 0.659 nan 8.370 nan 0.000 0.555 165 G N -1.227 107.589 108.800 0.027 0.000 2.559 165 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 165 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 165 G C 0.925 175.849 174.900 0.041 0.000 1.126 165 G CA 0.265 45.396 45.100 0.052 0.000 0.778 165 G HN 0.315 nan 8.290 nan 0.000 0.543 166 K N -0.313 120.105 120.400 0.031 0.000 2.506 166 K HA 0.266 4.586 4.320 0.000 0.000 0.204 166 K C 1.277 177.887 176.600 0.018 0.000 1.045 166 K CA 0.263 56.562 56.287 0.020 0.000 1.074 166 K CB 0.965 33.476 32.500 0.017 0.000 0.842 166 K HN 0.278 nan 8.250 nan 0.000 0.514 167 G N 1.642 110.461 108.800 0.032 0.000 2.176 167 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 167 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 167 G C -0.037 174.949 174.900 0.143 0.000 0.979 167 G CA 0.008 45.122 45.100 0.023 0.000 0.641 167 G HN 0.195 nan 8.290 nan 0.000 0.530 168 K N 1.190 121.648 120.400 0.097 0.000 2.276 168 K HA 0.696 5.016 4.320 0.000 0.000 0.283 168 K C 0.845 177.437 176.600 -0.014 0.000 1.044 168 K CA 0.584 56.903 56.287 0.053 0.000 0.944 168 K CB 1.157 33.641 32.500 -0.026 0.000 1.012 168 K HN 0.705 nan 8.250 nan 0.000 0.472 169 A N 3.882 126.637 122.820 -0.109 0.000 2.511 169 A HA 0.228 4.548 4.320 0.000 0.000 0.242 169 A C -0.541 176.817 177.584 -0.376 0.000 1.069 169 A CA 0.077 51.848 52.037 -0.444 0.000 0.763 169 A CB -0.190 18.611 19.000 -0.330 0.000 1.001 169 A HN 0.666 nan 8.150 nan 0.000 0.498 170 L N 2.857 123.806 121.223 -0.456 0.000 2.342 170 L HA 0.376 4.716 4.340 0.000 0.000 0.276 170 L C -0.367 176.394 176.870 -0.182 0.000 0.997 170 L CA -0.221 54.345 54.840 -0.457 0.000 0.838 170 L CB 2.000 43.580 42.059 -0.798 0.000 1.224 170 L HN 0.695 nan 8.230 nan 0.000 0.416 171 T N 1.857 116.416 114.554 0.007 0.000 2.791 171 T HA 0.426 4.776 4.350 0.000 0.000 0.288 171 T C -0.512 174.331 174.700 0.239 0.000 0.999 171 T CA -0.430 61.676 62.100 0.010 0.000 0.952 171 T CB 0.474 69.293 68.868 -0.082 0.000 0.938 171 T HN 0.285 nan 8.240 nan 0.000 0.444 172 Y N 0.854 121.305 120.300 0.252 0.000 2.301 172 Y HA 0.479 5.029 4.550 -0.000 0.000 0.328 172 Y C 0.810 176.706 175.900 -0.007 0.000 1.242 172 Y CA -1.086 57.043 58.100 0.048 0.000 1.323 172 Y CB 0.518 38.945 38.460 -0.055 0.000 1.266 172 Y HN 0.413 nan 8.280 nan 0.000 0.527 173 D N 0.920 121.393 120.400 0.123 0.000 2.183 173 D HA -0.020 4.620 4.640 0.000 0.000 0.205 173 D C 0.114 176.481 176.300 0.110 0.000 0.962 173 D CA 1.189 55.231 54.000 0.069 0.000 0.849 173 D CB 0.270 41.095 40.800 0.041 0.000 0.978 173 D HN 0.747 nan 8.370 nan 0.000 0.488 174 K N -0.363 120.127 120.400 0.150 0.000 2.533 174 K HA 0.584 4.904 4.320 0.000 0.000 0.272 174 K C -1.503 175.078 176.600 -0.033 0.000 0.985 174 K CA -0.847 55.477 56.287 0.062 0.000 0.876 174 K CB 2.449 34.905 32.500 -0.074 0.000 1.452 174 K HN -0.065 nan 8.250 nan 0.000 0.439 175 I N 1.272 121.734 120.570 -0.179 0.000 2.619 175 I HA 0.490 4.660 4.170 0.000 0.000 0.292 175 I C -1.919 174.015 176.117 -0.305 0.000 1.100 175 I CA -0.867 60.270 61.300 -0.272 0.000 1.043 175 I CB 1.643 39.449 38.000 -0.322 0.000 1.239 175 I HN 0.716 nan 8.210 nan 0.000 0.420 176 Y N 5.937 126.211 120.300 -0.043 0.000 2.499 176 Y HA 0.433 4.983 4.550 -0.000 0.000 0.347 176 Y C -1.128 174.760 175.900 -0.019 0.000 0.987 176 Y CA -0.524 57.529 58.100 -0.078 0.000 1.044 176 Y CB 1.815 40.177 38.460 -0.163 0.000 1.245 176 Y HN 0.426 nan 8.280 nan 0.000 0.461 177 Y N 2.381 122.683 120.300 0.004 0.000 2.345 177 Y HA 0.657 5.207 4.550 -0.000 0.000 0.331 177 Y C -1.483 174.322 175.900 -0.159 0.000 0.959 177 Y CA -1.821 56.237 58.100 -0.070 0.000 1.204 177 Y CB 0.818 39.247 38.460 -0.053 0.000 1.135 177 Y HN 0.347 nan 8.280 nan 0.000 0.477 178 V N 6.660 126.291 119.914 -0.473 0.000 2.318 178 V HA 0.517 4.637 4.120 0.000 0.000 0.271 178 V C 0.536 176.071 176.094 -0.931 0.000 1.030 178 V CA -0.421 61.422 62.300 -0.762 0.000 0.844 178 V CB 0.982 32.327 31.823 -0.797 0.000 1.015 178 V HN 0.996 nan 8.190 nan 0.000 0.460 179 G N 3.583 111.809 108.800 -0.957 0.000 2.319 179 G HA2 0.513 4.473 3.960 0.000 0.000 0.308 179 G HA3 0.513 4.473 3.960 0.000 0.000 0.308 179 G C -0.476 174.261 174.900 -0.272 0.000 1.117 179 G CA -0.307 44.437 45.100 -0.594 0.000 0.903 179 G HN 0.702 nan 8.290 nan 0.000 0.436 180 E N 1.384 121.511 120.200 -0.123 0.000 2.175 180 E HA 0.413 4.763 4.350 0.000 0.000 0.278 180 E C -0.742 175.817 176.600 -0.068 0.000 0.969 180 E CA -0.676 55.773 56.400 0.082 0.000 0.796 180 E CB 1.201 31.086 29.700 0.308 0.000 1.104 180 E HN 0.338 nan 8.360 nan 0.000 0.395 181 Q N 3.577 123.270 119.800 -0.179 0.000 2.321 181 Q HA 0.197 4.537 4.340 0.000 0.000 0.270 181 Q C -1.760 173.962 176.000 -0.464 0.000 1.032 181 Q CA -0.842 54.718 55.803 -0.404 0.000 0.784 181 Q CB 1.316 29.641 28.738 -0.690 0.000 1.264 181 Q HN 0.550 nan 8.270 nan 0.000 0.448 182 D N 3.299 123.478 120.400 -0.369 0.000 2.295 182 D HA 0.271 4.911 4.640 0.000 0.000 0.248 182 D C -0.781 175.268 176.300 -0.418 0.000 1.154 182 D CA -0.080 53.722 54.000 -0.329 0.000 0.857 182 D CB 0.375 41.090 40.800 -0.141 0.000 1.117 182 D HN 0.213 nan 8.370 nan 0.000 0.468 183 F N 1.024 120.801 119.950 -0.289 0.000 2.492 183 F HA 0.363 4.890 4.527 0.000 0.000 0.327 183 F C -0.398 175.149 175.800 -0.421 0.000 1.079 183 F CA -1.070 56.810 58.000 -0.201 0.000 0.967 183 F CB 1.571 40.460 39.000 -0.185 0.000 1.169 183 F HN 0.197 nan 8.300 nan 0.000 0.472 184 Y N 1.667 122.131 120.300 0.273 0.000 2.787 184 Y HA 0.474 5.024 4.550 -0.000 0.000 0.352 184 Y C -0.651 175.358 175.900 0.181 0.000 1.027 184 Y CA -0.914 57.302 58.100 0.193 0.000 1.219 184 Y CB 0.987 39.533 38.460 0.143 0.000 1.110 184 Y HN 0.140 nan 8.280 nan 0.000 0.614 185 V N 4.266 124.329 119.914 0.248 0.000 2.406 185 V HA 0.327 4.447 4.120 0.000 0.000 0.272 185 V C -2.124 174.183 176.094 0.354 0.000 1.043 185 V CA -2.299 60.133 62.300 0.220 0.000 0.915 185 V CB 1.049 32.853 31.823 -0.031 0.000 0.988 185 V HN 0.393 nan 8.190 nan 0.000 0.466 186 P HA 0.258 nan 4.420 nan 0.000 0.267 186 P C -0.399 177.077 177.300 0.293 0.000 1.200 186 P CA -0.010 63.269 63.100 0.297 0.000 0.772 186 P CB 0.571 32.474 31.700 0.338 0.000 0.855 187 R N 1.400 122.003 120.500 0.171 0.000 2.778 187 R HA 0.377 4.717 4.340 0.000 0.000 0.277 187 R C 0.045 176.359 176.300 0.023 0.000 0.977 187 R CA -0.804 55.325 56.100 0.050 0.000 0.950 187 R CB 1.024 31.290 30.300 -0.057 0.000 1.165 187 R HN 0.500 nan 8.270 nan 0.000 0.474 188 D N 0.197 120.585 120.400 -0.020 0.000 2.447 188 D HA 0.004 4.644 4.640 0.000 0.000 0.265 188 D C 0.521 176.803 176.300 -0.030 0.000 1.250 188 D CA -0.407 53.581 54.000 -0.021 0.000 1.046 188 D CB 0.539 41.319 40.800 -0.034 0.000 1.095 188 D HN 0.295 nan 8.370 nan 0.000 0.555 189 E N -0.675 119.511 120.200 -0.024 0.000 2.265 189 E HA -0.120 4.230 4.350 0.000 0.000 0.196 189 E C 1.069 177.648 176.600 -0.036 0.000 0.996 189 E CA 0.589 56.975 56.400 -0.024 0.000 0.832 189 E CB -0.262 29.428 29.700 -0.017 0.000 0.756 189 E HN 0.404 nan 8.360 nan 0.000 0.491 190 N N -0.025 118.648 118.700 -0.044 0.000 2.515 190 N HA -0.050 4.690 4.740 0.000 0.000 0.185 190 N C 1.138 176.601 175.510 -0.078 0.000 1.109 190 N CA 1.000 54.017 53.050 -0.054 0.000 0.903 190 N CB 0.472 38.928 38.487 -0.052 0.000 0.969 190 N HN 0.295 nan 8.380 nan 0.000 0.450 191 G N 0.244 108.987 108.800 -0.095 0.000 2.143 191 G HA2 -0.252 3.708 3.960 0.000 0.000 0.249 191 G HA3 -0.252 3.708 3.960 0.000 0.000 0.249 191 G C 0.003 174.751 174.900 -0.254 0.000 0.981 191 G CA 0.058 45.069 45.100 -0.148 0.000 0.665 191 G HN 0.147 nan 8.290 nan 0.000 0.528 192 K N -0.109 120.169 120.400 -0.203 0.000 2.118 192 K HA 0.461 4.782 4.320 0.000 0.000 0.267 192 K C 0.237 176.711 176.600 -0.210 0.000 0.991 192 K CA -0.780 55.367 56.287 -0.234 0.000 0.916 192 K CB 0.732 33.169 32.500 -0.104 0.000 1.041 192 K HN 0.262 nan 8.250 nan 0.000 0.455 193 Y N 1.558 121.866 120.300 0.014 0.000 2.511 193 Y HA 0.001 4.551 4.550 -0.000 0.000 0.332 193 Y C 1.091 176.980 175.900 -0.018 0.000 1.177 193 Y CA 0.255 58.371 58.100 0.027 0.000 1.422 193 Y CB 0.512 39.003 38.460 0.053 0.000 1.271 193 Y HN 0.189 nan 8.280 nan 0.000 0.550 194 K N 3.686 124.170 120.400 0.140 0.000 2.154 194 K HA 0.328 4.648 4.320 0.000 0.000 0.264 194 K C -0.672 175.836 176.600 -0.153 0.000 1.008 194 K CA -0.746 55.487 56.287 -0.090 0.000 0.937 194 K CB 0.843 33.211 32.500 -0.219 0.000 1.002 194 K HN 0.515 nan 8.250 nan 0.000 0.469 195 K N 1.840 122.066 120.400 -0.290 0.000 2.203 195 K HA 0.389 4.709 4.320 0.000 0.000 0.251 195 K C -1.177 175.208 176.600 -0.358 0.000 0.944 195 K CA -0.739 55.438 56.287 -0.183 0.000 0.829 195 K CB 1.231 33.690 32.500 -0.070 0.000 1.125 195 K HN 0.369 nan 8.250 nan 0.000 0.430 196 Y N 0.154 120.565 120.300 0.185 0.000 2.536 196 Y HA 0.166 4.716 4.550 -0.000 0.000 0.347 196 Y C 1.142 177.189 175.900 0.245 0.000 1.000 196 Y CA -0.799 57.413 58.100 0.187 0.000 1.051 196 Y CB 1.925 40.474 38.460 0.149 0.000 1.259 196 Y HN 0.643 nan 8.280 nan 0.000 0.468 197 E N 1.494 121.851 120.200 0.262 0.000 2.028 197 E HA 0.066 4.416 4.350 0.000 0.000 0.190 197 E C 0.039 176.711 176.600 0.119 0.000 0.984 197 E CA 0.981 57.486 56.400 0.174 0.000 0.800 197 E CB 0.180 29.942 29.700 0.104 0.000 0.758 197 E HN 0.576 nan 8.360 nan 0.000 0.448 198 A N 0.326 123.133 122.820 -0.022 0.000 2.356 198 A HA 0.390 4.710 4.320 0.000 0.000 0.323 198 A C -2.178 175.133 177.584 -0.455 0.000 1.119 198 A CA -1.456 50.477 52.037 -0.174 0.000 0.790 198 A CB 0.867 19.837 19.000 -0.051 0.000 1.273 198 A HN -0.175 nan 8.150 nan 0.000 0.452 199 P HA -0.156 nan 4.420 nan 0.000 0.215 199 P C 1.668 178.993 177.300 0.042 0.000 1.157 199 P CA 2.269 65.201 63.100 -0.280 0.000 0.874 199 P CB 0.133 31.807 31.700 -0.043 0.000 0.790 200 G N -0.132 108.697 108.800 0.048 0.000 2.450 200 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 200 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 200 G C 1.088 175.949 174.900 -0.067 0.000 1.130 200 G CA 0.871 45.980 45.100 0.016 0.000 0.760 200 G HN 0.206 nan 8.290 nan 0.000 0.557 201 D N 0.888 121.240 120.400 -0.079 0.000 2.264 201 D HA 0.008 4.648 4.640 0.000 0.000 0.208 201 D C 2.525 178.657 176.300 -0.279 0.000 0.966 201 D CA 1.024 54.989 54.000 -0.059 0.000 0.864 201 D CB -0.137 40.718 40.800 0.093 0.000 0.933 201 D HN 0.385 nan 8.370 nan 0.000 0.499 202 A N -0.447 122.073 122.820 -0.500 0.000 2.178 202 A HA -0.030 4.290 4.320 0.000 0.000 0.211 202 A C 1.852 179.190 177.584 -0.411 0.000 1.157 202 A CA -0.035 51.451 52.037 -0.918 0.000 0.780 202 A CB -0.514 18.028 19.000 -0.762 0.000 0.828 202 A HN 0.223 nan 8.150 nan 0.000 0.476 203 Y N 1.201 121.233 120.300 -0.446 0.000 2.030 203 Y HA -0.285 4.265 4.550 0.000 0.000 0.274 203 Y C 2.375 178.010 175.900 -0.442 0.000 1.153 203 Y CA 2.435 60.132 58.100 -0.672 0.000 1.115 203 Y CB 0.041 37.979 38.460 -0.870 0.000 0.969 203 Y HN 0.323 nan 8.280 nan 0.000 0.488 204 E N 0.162 120.195 120.200 -0.278 0.000 2.077 204 E HA -0.196 4.154 4.350 0.000 0.000 0.193 204 E C 1.832 178.296 176.600 -0.227 0.000 0.989 204 E CA 1.466 57.711 56.400 -0.257 0.000 0.800 204 E CB -0.442 29.215 29.700 -0.072 0.000 0.746 204 E HN 0.612 nan 8.360 nan 0.000 0.452 205 D N 0.054 120.365 120.400 -0.147 0.000 2.144 205 D HA -0.089 4.551 4.640 0.000 0.000 0.199 205 D C 1.878 178.141 176.300 -0.061 0.000 0.984 205 D CA 1.283 55.257 54.000 -0.044 0.000 0.834 205 D CB -0.344 40.507 40.800 0.086 0.000 0.955 205 D HN 0.136 nan 8.370 nan 0.000 0.465 206 T N 0.378 114.848 114.554 -0.141 0.000 2.770 206 T HA -0.065 4.285 4.350 0.000 0.000 0.263 206 T C 2.280 176.895 174.700 -0.141 0.000 1.039 206 T CA 0.578 62.641 62.100 -0.062 0.000 1.142 206 T CB -0.308 68.563 68.868 0.005 0.000 0.868 206 T HN -0.042 nan 8.240 nan 0.000 0.435 207 V N 1.799 121.492 119.914 -0.369 0.000 2.324 207 V HA -0.237 3.883 4.120 0.000 0.000 0.250 207 V C 2.508 178.487 176.094 -0.193 0.000 1.060 207 V CA 1.781 63.864 62.300 -0.361 0.000 1.042 207 V CB -0.579 30.901 31.823 -0.571 0.000 0.650 207 V HN 0.457 nan 8.190 nan 0.000 0.450 208 K N -0.138 120.177 120.400 -0.141 0.000 2.032 208 K HA -0.188 4.132 4.320 0.000 0.000 0.209 208 K C 2.007 178.599 176.600 -0.014 0.000 1.048 208 K CA 1.910 58.159 56.287 -0.063 0.000 0.927 208 K CB -0.199 32.282 32.500 -0.033 0.000 0.712 208 K HN 0.367 nan 8.250 nan 0.000 0.441 209 V N 1.265 121.196 119.914 0.028 0.000 2.358 209 V HA -0.257 3.863 4.120 0.000 0.000 0.246 209 V C 2.335 178.493 176.094 0.106 0.000 1.047 209 V CA 1.866 64.241 62.300 0.124 0.000 1.035 209 V CB -0.404 31.554 31.823 0.225 0.000 0.658 209 V HN 0.379 nan 8.190 nan 0.000 0.452 210 M N -0.500 119.050 119.600 -0.084 0.000 2.108 210 M HA -0.211 4.269 4.480 0.000 0.000 0.261 210 M C 2.372 178.544 176.300 -0.215 0.000 1.066 210 M CA 1.903 56.948 55.300 -0.425 0.000 1.107 210 M CB -0.511 31.822 32.600 -0.446 0.000 1.356 210 M HN 0.176 nan 8.290 nan 0.000 0.406 211 R N -0.260 120.174 120.500 -0.110 0.000 2.189 211 R HA -0.093 4.247 4.340 0.000 0.000 0.223 211 R C 2.233 178.526 176.300 -0.012 0.000 1.092 211 R CA 1.714 57.778 56.100 -0.061 0.000 0.989 211 R CB -0.682 29.587 30.300 -0.052 0.000 0.876 211 R HN 0.544 nan 8.270 nan 0.000 0.457 212 T N -1.362 113.207 114.554 0.026 0.000 3.072 212 T HA 0.003 4.353 4.350 0.000 0.000 0.266 212 T C 1.145 175.897 174.700 0.085 0.000 1.127 212 T CA 0.431 62.567 62.100 0.060 0.000 1.107 212 T CB -0.217 68.704 68.868 0.087 0.000 0.910 212 T HN 0.314 nan 8.240 nan 0.000 0.513 213 L N 0.174 121.455 121.223 0.097 0.000 4.179 213 L HA -0.141 4.199 4.340 0.000 0.000 0.418 213 L C -0.446 176.561 176.870 0.228 0.000 1.168 213 L CA 0.640 55.566 54.840 0.144 0.000 0.972 213 L CB -2.846 39.261 42.059 0.079 0.000 2.005 213 L HN 0.387 nan 8.230 nan 0.000 0.935 214 T N 0.492 115.213 114.554 0.279 0.000 2.934 214 T HA 0.434 4.784 4.350 0.000 0.000 0.328 214 T C -2.196 172.577 174.700 0.122 0.000 1.068 214 T CA -1.042 61.158 62.100 0.168 0.000 1.018 214 T CB 1.860 70.790 68.868 0.103 0.000 1.009 214 T HN -0.042 nan 8.240 nan 0.000 0.471 215 P HA 0.141 nan 4.420 nan 0.000 0.271 215 P C 1.114 178.293 177.300 -0.201 0.000 1.218 215 P CA -0.259 62.511 63.100 -0.549 0.000 0.780 215 P CB 0.777 32.120 31.700 -0.595 0.000 0.901 216 T N -1.362 113.123 114.554 -0.115 0.000 3.014 216 T HA -0.005 4.345 4.350 0.000 0.000 0.263 216 T C 0.257 174.848 174.700 -0.181 0.000 1.078 216 T CA 0.948 63.050 62.100 0.003 0.000 1.135 216 T CB -0.543 68.471 68.868 0.243 0.000 0.895 216 T HN 0.501 nan 8.240 nan 0.000 0.480 217 H N -0.791 118.202 119.070 -0.128 0.000 2.894 217 H HA 0.706 5.262 4.556 0.000 0.000 0.367 217 H C -1.493 173.748 175.328 -0.145 0.000 1.144 217 H CA -0.836 55.152 56.048 -0.100 0.000 1.180 217 H CB 2.304 32.047 29.762 -0.030 0.000 1.758 217 H HN 0.024 nan 8.280 nan 0.000 0.541 218 V N 3.457 123.327 119.914 -0.075 0.000 2.447 218 V HA 0.507 4.627 4.120 0.000 0.000 0.292 218 V C -0.646 175.289 176.094 -0.265 0.000 1.021 218 V CA -0.765 61.427 62.300 -0.180 0.000 0.850 218 V CB 1.397 33.099 31.823 -0.201 0.000 1.005 218 V HN 0.671 nan 8.190 nan 0.000 0.426 219 V N 1.310 121.071 119.914 -0.256 0.000 2.962 219 V HA 0.779 4.899 4.120 0.000 0.000 0.313 219 V C -1.173 174.779 176.094 -0.236 0.000 1.099 219 V CA -0.840 61.290 62.300 -0.284 0.000 0.971 219 V CB 2.366 34.157 31.823 -0.053 0.000 1.028 219 V HN 0.422 nan 8.190 nan 0.000 0.430 220 F N 1.432 121.306 119.950 -0.128 0.000 2.422 220 F HA 0.568 5.095 4.527 -0.000 0.000 0.333 220 F C 1.288 176.984 175.800 -0.173 0.000 1.095 220 F CA -0.732 57.160 58.000 -0.181 0.000 1.038 220 F CB 0.594 39.486 39.000 -0.179 0.000 1.156 220 F HN 0.932 nan 8.300 nan 0.000 0.483 221 N N 1.367 120.057 118.700 -0.017 0.000 2.735 221 N HA -0.240 4.500 4.740 0.000 0.000 0.248 221 N C 1.006 176.506 175.510 -0.017 0.000 1.083 221 N CA 0.623 53.629 53.050 -0.073 0.000 0.703 221 N CB -0.724 37.703 38.487 -0.100 0.000 1.005 221 N HN 1.176 nan 8.380 nan 0.000 0.550 222 G N -2.064 106.747 108.800 0.018 0.000 2.199 222 G HA2 -0.049 3.911 3.960 0.000 0.000 0.254 222 G HA3 -0.049 3.911 3.960 0.000 0.000 0.254 222 G C -0.026 174.944 174.900 0.117 0.000 0.982 222 G CA 0.671 45.834 45.100 0.104 0.000 0.632 222 G HN 1.334 nan 8.290 nan 0.000 0.529 223 A N -1.179 121.666 122.820 0.041 0.000 2.605 223 A HA 0.763 5.083 4.320 0.000 0.000 0.294 223 A C -0.137 177.428 177.584 -0.032 0.000 1.062 223 A CA 0.104 52.140 52.037 -0.001 0.000 0.682 223 A CB 1.124 20.102 19.000 -0.036 0.000 1.278 223 A HN 1.466 nan 8.150 nan 0.000 0.410 224 V N 1.544 121.441 119.914 -0.029 0.000 2.644 224 V HA 0.352 4.472 4.120 0.000 0.000 0.305 224 V C 1.719 177.773 176.094 -0.066 0.000 1.053 224 V CA 2.041 64.308 62.300 -0.056 0.000 1.186 224 V CB 0.280 32.094 31.823 -0.015 0.000 0.895 224 V HN 2.459 nan 8.190 nan 0.000 0.490 225 G N 3.885 112.626 108.800 -0.099 0.000 2.166 225 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 225 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 225 G C 0.995 175.839 174.900 -0.093 0.000 0.986 225 G CA 0.571 45.608 45.100 -0.106 0.000 0.683 225 G HN 1.435 nan 8.290 nan 0.000 0.527 226 A N -0.653 122.123 122.820 -0.072 0.000 1.972 226 A HA 0.296 4.616 4.320 0.000 0.000 0.219 226 A C 1.741 179.275 177.584 -0.083 0.000 1.169 226 A CA 1.523 53.524 52.037 -0.059 0.000 0.635 226 A CB -0.093 18.882 19.000 -0.041 0.000 0.810 226 A HN 0.931 nan 8.150 nan 0.000 0.446 227 L N 1.311 122.470 121.223 -0.106 0.000 3.048 227 L HA 0.247 4.587 4.340 0.000 0.000 0.234 227 L C 0.236 176.991 176.870 -0.192 0.000 1.318 227 L CA -0.147 54.593 54.840 -0.166 0.000 1.109 227 L CB -0.161 41.775 42.059 -0.206 0.000 1.480 227 L HN 0.441 nan 8.230 nan 0.000 0.495 228 T N -4.130 110.329 114.554 -0.159 0.000 2.838 228 T HA 0.818 5.168 4.350 0.000 0.000 0.292 228 T C 0.572 175.258 174.700 -0.023 0.000 1.113 228 T CA 0.010 62.021 62.100 -0.148 0.000 1.008 228 T CB 2.432 71.139 68.868 -0.269 0.000 1.259 228 T HN 0.370 nan 8.240 nan 0.000 0.520 229 G N 2.099 110.937 108.800 0.063 0.000 2.583 229 G HA2 -0.335 3.625 3.960 0.000 0.000 0.292 229 G HA3 -0.335 3.625 3.960 0.000 0.000 0.292 229 G C 0.478 175.405 174.900 0.045 0.000 1.203 229 G CA 1.084 46.221 45.100 0.061 0.000 0.987 229 G HN 1.385 nan 8.290 nan 0.000 0.554 230 D N 0.504 120.925 120.400 0.036 0.000 2.378 230 D HA 0.055 4.695 4.640 0.000 0.000 0.227 230 D C 1.553 177.877 176.300 0.040 0.000 1.012 230 D CA 1.272 55.296 54.000 0.040 0.000 0.905 230 D CB 0.044 40.868 40.800 0.040 0.000 0.895 230 D HN 0.382 nan 8.370 nan 0.000 0.532 231 K N 0.223 120.631 120.400 0.013 0.000 2.373 231 K HA 0.365 4.685 4.320 0.000 0.000 0.202 231 K C 0.456 177.001 176.600 -0.092 0.000 1.025 231 K CA -0.268 56.013 56.287 -0.011 0.000 1.115 231 K CB 0.748 33.235 32.500 -0.022 0.000 0.858 231 K HN 0.198 nan 8.250 nan 0.000 0.525 232 A N 1.438 124.216 122.820 -0.070 0.000 2.520 232 A HA 0.188 4.508 4.320 0.000 0.000 0.235 232 A C 0.502 177.929 177.584 -0.261 0.000 1.065 232 A CA -0.008 51.949 52.037 -0.132 0.000 0.764 232 A CB 0.015 19.019 19.000 0.008 0.000 1.002 232 A HN 0.238 nan 8.150 nan 0.000 0.502 233 M N 1.353 120.601 119.600 -0.587 0.000 2.226 233 M HA 0.316 4.796 4.480 0.000 0.000 0.324 233 M C 0.741 176.803 176.300 -0.397 0.000 1.112 233 M CA 0.508 55.265 55.300 -0.905 0.000 1.176 233 M CB 0.719 32.081 32.600 -2.062 0.000 1.430 233 M HN 0.874 nan 8.290 nan 0.000 0.462 234 T N -0.677 113.864 114.554 -0.022 0.000 2.906 234 T HA 0.924 5.274 4.350 0.000 0.000 0.295 234 T C -0.853 173.976 174.700 0.215 0.000 1.061 234 T CA -0.856 61.324 62.100 0.133 0.000 1.000 234 T CB 2.049 70.996 68.868 0.132 0.000 1.103 234 T HN 0.872 nan 8.240 nan 0.000 0.486 235 A N 0.826 123.658 122.820 0.022 0.000 2.515 235 A HA 1.032 5.352 4.320 0.000 0.000 0.299 235 A C -1.211 176.284 177.584 -0.149 0.000 1.179 235 A CA -0.691 51.274 52.037 -0.119 0.000 0.656 235 A CB 0.901 19.600 19.000 -0.502 0.000 1.306 235 A HN 1.857 nan 8.150 nan 0.000 0.459 236 A N -0.683 122.067 122.820 -0.116 0.000 2.515 236 A HA 0.688 5.008 4.320 0.000 0.000 0.296 236 A C -0.557 177.032 177.584 0.008 0.000 1.094 236 A CA -0.472 51.544 52.037 -0.036 0.000 0.718 236 A CB 0.909 19.917 19.000 0.013 0.000 1.307 236 A HN 1.651 nan 8.150 nan 0.000 0.408 237 V N 1.399 121.346 119.914 0.056 0.000 2.644 237 V HA 0.354 4.474 4.120 0.000 0.000 0.305 237 V C 1.654 177.783 176.094 0.059 0.000 1.053 237 V CA 2.171 64.524 62.300 0.088 0.000 1.186 237 V CB 0.140 32.011 31.823 0.080 0.000 0.895 237 V HN 2.232 nan 8.190 nan 0.000 0.490 238 G N 3.454 112.285 108.800 0.050 0.000 2.217 238 G HA2 -0.254 3.707 3.960 0.000 0.000 0.246 238 G HA3 -0.254 3.707 3.960 0.000 0.000 0.246 238 G C 0.215 175.133 174.900 0.030 0.000 0.990 238 G CA 0.294 45.408 45.100 0.023 0.000 0.627 238 G HN 0.784 nan 8.290 nan 0.000 0.522 239 E N 1.205 121.442 120.200 0.061 0.000 2.338 239 E HA 0.482 4.832 4.350 0.000 0.000 0.272 239 E C 0.138 176.771 176.600 0.055 0.000 1.029 239 E CA -0.378 56.060 56.400 0.064 0.000 0.872 239 E CB 0.298 30.039 29.700 0.069 0.000 1.015 239 E HN 0.331 nan 8.360 nan 0.000 0.417 240 K N 3.087 123.482 120.400 -0.008 0.000 2.253 240 K HA 0.327 4.647 4.320 0.000 0.000 0.277 240 K C -1.160 175.312 176.600 -0.213 0.000 1.053 240 K CA -0.611 55.572 56.287 -0.174 0.000 0.892 240 K CB 1.627 34.058 32.500 -0.115 0.000 1.102 240 K HN 0.208 nan 8.250 nan 0.000 0.469 241 V N 4.404 124.153 119.914 -0.275 0.000 2.540 241 V HA 0.310 4.430 4.120 0.000 0.000 0.302 241 V C -0.806 175.133 176.094 -0.257 0.000 1.035 241 V CA -1.048 61.188 62.300 -0.107 0.000 0.873 241 V CB 1.680 33.636 31.823 0.222 0.000 0.992 241 V HN 0.561 nan 8.190 nan 0.000 0.428 242 L N 6.160 127.239 121.223 -0.240 0.000 2.282 242 L HA 0.631 4.971 4.340 0.000 0.000 0.288 242 L C -0.560 176.292 176.870 -0.029 0.000 1.033 242 L CA 0.229 54.965 54.840 -0.175 0.000 0.807 242 L CB 1.064 42.846 42.059 -0.461 0.000 1.209 242 L HN 0.545 nan 8.230 nan 0.000 0.423 243 I N 5.979 126.608 120.570 0.099 0.000 2.382 243 I HA 0.320 4.490 4.170 0.000 0.000 0.285 243 I C -0.623 175.618 176.117 0.208 0.000 1.007 243 I CA -0.758 60.629 61.300 0.146 0.000 1.142 243 I CB 1.586 39.657 38.000 0.117 0.000 1.289 243 I HN 0.218 nan 8.210 nan 0.000 0.453 244 V N 5.754 125.779 119.914 0.185 0.000 2.465 244 V HA 0.255 4.375 4.120 0.000 0.000 0.279 244 V C -0.420 175.879 176.094 0.340 0.000 1.045 244 V CA -0.355 62.089 62.300 0.240 0.000 0.938 244 V CB 1.195 33.106 31.823 0.146 0.000 0.986 244 V HN 0.645 nan 8.190 nan 0.000 0.467 245 H N 2.620 121.840 119.070 0.249 0.000 2.667 245 H HA 0.658 5.214 4.556 0.000 0.000 0.353 245 H C -0.298 175.137 175.328 0.180 0.000 1.072 245 H CA -0.217 55.951 56.048 0.200 0.000 1.214 245 H CB 1.599 31.502 29.762 0.234 0.000 1.600 245 H HN 0.796 nan 8.280 nan 0.000 0.527 246 S N 4.497 120.383 115.700 0.310 0.000 2.599 246 S HA 0.474 4.944 4.470 0.000 0.000 0.294 246 S C -1.136 173.566 174.600 0.169 0.000 1.094 246 S CA -0.963 57.378 58.200 0.234 0.000 0.931 246 S CB 2.471 65.795 63.200 0.208 0.000 1.093 246 S HN 0.614 nan 8.310 nan 0.000 0.488 247 Q N 0.470 120.324 119.800 0.091 0.000 2.406 247 Q HA 0.498 4.838 4.340 0.000 0.000 0.244 247 Q C 0.073 176.067 176.000 -0.010 0.000 0.884 247 Q CA -0.349 55.473 55.803 0.032 0.000 0.813 247 Q CB 1.680 30.436 28.738 0.030 0.000 1.368 247 Q HN 0.974 nan 8.270 nan 0.000 0.439 248 A N 3.155 125.945 122.820 -0.049 0.000 2.119 248 A HA -0.042 4.278 4.320 0.000 0.000 0.216 248 A C 1.200 178.724 177.584 -0.100 0.000 1.152 248 A CA 1.628 53.610 52.037 -0.092 0.000 0.708 248 A CB 0.151 19.060 19.000 -0.152 0.000 0.805 248 A HN 0.634 nan 8.150 nan 0.000 0.460 249 N N -1.921 116.744 118.700 -0.059 0.000 2.218 249 N HA 0.143 4.883 4.740 0.000 0.000 0.224 249 N C 0.148 175.661 175.510 0.005 0.000 1.248 249 N CA -0.001 53.029 53.050 -0.034 0.000 0.875 249 N CB 0.550 39.025 38.487 -0.020 0.000 1.165 249 N HN 0.327 nan 8.380 nan 0.000 0.485 250 R N 0.171 120.671 120.500 0.001 0.000 2.668 250 R HA 0.248 4.588 4.340 0.000 0.000 0.272 250 R C -1.527 174.754 176.300 -0.032 0.000 1.019 250 R CA -0.629 55.479 56.100 0.013 0.000 0.894 250 R CB 0.931 31.258 30.300 0.045 0.000 1.228 250 R HN 0.018 nan 8.270 nan 0.000 0.460 251 D N 1.210 121.588 120.400 -0.036 0.000 2.449 251 D HA 0.099 4.739 4.640 0.000 0.000 0.236 251 D C -0.144 176.053 176.300 -0.172 0.000 1.149 251 D CA 0.810 54.709 54.000 -0.167 0.000 0.878 251 D CB 1.420 42.214 40.800 -0.010 0.000 1.198 251 D HN 0.416 nan 8.370 nan 0.000 0.446 252 T N -0.347 114.002 114.554 -0.342 0.000 2.883 252 T HA 0.597 4.947 4.350 0.000 0.000 0.296 252 T C -1.357 173.151 174.700 -0.319 0.000 1.117 252 T CA -1.008 60.948 62.100 -0.239 0.000 1.006 252 T CB 1.023 69.797 68.868 -0.158 0.000 1.191 252 T HN 0.509 nan 8.240 nan 0.000 0.508 253 R N 2.006 122.385 120.500 -0.202 0.000 2.629 253 R HA 0.416 4.756 4.340 0.000 0.000 0.275 253 R C -3.207 172.857 176.300 -0.393 0.000 1.719 253 R CA -1.798 54.202 56.100 -0.166 0.000 1.472 253 R CB 0.774 31.122 30.300 0.080 0.000 1.237 253 R HN 0.309 nan 8.270 nan 0.000 0.589 254 P HA 0.051 nan 4.420 nan 0.000 0.271 254 P C -1.142 175.379 177.300 -1.298 0.000 1.218 254 P CA 0.075 62.525 63.100 -1.084 0.000 0.780 254 P CB 0.478 31.435 31.700 -1.239 0.000 0.901 255 H N 1.410 119.874 119.070 -1.009 0.000 3.042 255 H HA 0.477 5.033 4.556 -0.000 0.000 0.345 255 H C -1.659 173.487 175.328 -0.303 0.000 1.052 255 H CA -0.909 54.764 56.048 -0.624 0.000 1.311 255 H CB 0.768 30.410 29.762 -0.200 0.000 1.810 255 H HN 0.184 nan 8.280 nan 0.000 0.505 256 L N 6.916 128.002 121.223 -0.228 0.000 2.270 256 L HA 0.403 4.743 4.340 0.000 0.000 0.286 256 L C -0.961 175.989 176.870 0.132 0.000 1.059 256 L CA -0.105 54.813 54.840 0.129 0.000 0.839 256 L CB -0.139 41.953 42.059 0.056 0.000 1.221 256 L HN 0.617 nan 8.230 nan 0.000 0.431 257 I N 6.539 127.359 120.570 0.417 0.000 2.505 257 I HA 0.280 4.450 4.170 0.000 0.000 0.287 257 I C 1.396 177.668 176.117 0.258 0.000 1.104 257 I CA 0.975 62.513 61.300 0.396 0.000 1.387 257 I CB 0.197 38.395 38.000 0.331 0.000 1.404 257 I HN 0.912 nan 8.210 nan 0.000 0.528 258 G N 4.004 112.887 108.800 0.139 0.000 2.213 258 G HA2 -0.154 3.806 3.960 0.000 0.000 0.226 258 G HA3 -0.154 3.806 3.960 0.000 0.000 0.226 258 G C 0.303 175.285 174.900 0.138 0.000 0.992 258 G CA -0.238 44.880 45.100 0.030 0.000 0.632 258 G HN 0.955 nan 8.290 nan 0.000 0.511 259 G N -1.297 107.501 108.800 -0.003 0.000 3.257 259 G HA2 0.757 4.717 3.960 0.000 0.000 0.205 259 G HA3 0.757 4.717 3.960 0.000 0.000 0.205 259 G C -0.834 173.479 174.900 -0.978 0.000 1.234 259 G CA -0.105 44.763 45.100 -0.387 0.000 0.918 259 G HN 0.640 nan 8.290 nan 0.000 0.602 260 H N -2.575 115.964 119.070 -0.884 0.000 2.960 260 H HA 0.545 5.101 4.556 0.000 0.000 0.323 260 H C -0.132 174.892 175.328 -0.507 0.000 1.326 260 H CA -0.194 55.578 56.048 -0.460 0.000 1.124 260 H CB 1.755 31.400 29.762 -0.195 0.000 1.853 260 H HN 0.787 nan 8.280 nan 0.000 0.536 261 G N 0.267 108.994 108.800 -0.123 0.000 2.504 261 G HA2 0.138 4.098 3.960 0.000 0.000 0.326 261 G HA3 0.138 4.098 3.960 0.000 0.000 0.326 261 G C -0.201 174.563 174.900 -0.226 0.000 1.073 261 G CA -0.376 44.465 45.100 -0.432 0.000 1.030 261 G HN 0.584 nan 8.290 nan 0.000 0.448 262 D N 1.204 121.585 120.400 -0.032 0.000 2.117 262 D HA -0.059 4.581 4.640 0.000 0.000 0.197 262 D C -0.102 175.821 176.300 -0.629 0.000 0.987 262 D CA 1.568 55.429 54.000 -0.231 0.000 0.829 262 D CB 0.106 40.852 40.800 -0.090 0.000 0.961 262 D HN 0.511 nan 8.370 nan 0.000 0.460 263 Y N -0.838 119.347 120.300 -0.191 0.000 2.373 263 Y HA 0.467 5.017 4.550 0.000 0.000 0.336 263 Y C -0.459 175.097 175.900 -0.573 0.000 0.979 263 Y CA -0.927 56.900 58.100 -0.455 0.000 1.080 263 Y CB 2.291 40.376 38.460 -0.624 0.000 1.190 263 Y HN -0.420 nan 8.280 nan 0.000 0.446 264 V N 2.817 122.424 119.914 -0.512 0.000 2.443 264 V HA 0.213 4.333 4.120 0.000 0.000 0.293 264 V C -0.946 174.935 176.094 -0.354 0.000 1.021 264 V CA -1.117 60.900 62.300 -0.473 0.000 0.848 264 V CB 1.384 32.830 31.823 -0.629 0.000 0.998 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.147 125.451 121.300 0.006 0.000 2.072 265 W HA 0.329 4.989 4.660 0.000 0.000 0.413 265 W C 1.092 177.611 176.519 -0.000 0.000 0.865 265 W CA -0.277 57.091 57.345 0.039 0.000 1.579 265 W CB 0.580 30.107 29.460 0.111 0.000 1.720 265 W HN 0.818 nan 8.180 nan 0.000 0.301 266 A N 1.773 124.677 122.820 0.140 0.000 1.969 266 A HA -0.195 4.125 4.320 0.000 0.000 0.218 266 A C 2.119 179.789 177.584 0.144 0.000 1.169 266 A CA 2.227 54.362 52.037 0.165 0.000 0.635 266 A CB -0.588 18.520 19.000 0.180 0.000 0.810 266 A HN 0.474 nan 8.150 nan 0.000 0.445 267 T N -4.453 110.168 114.554 0.112 0.000 3.113 267 T HA 0.354 4.704 4.350 0.000 0.000 0.256 267 T C 1.468 176.139 174.700 -0.048 0.000 1.131 267 T CA 1.169 63.297 62.100 0.047 0.000 1.074 267 T CB -0.137 68.756 68.868 0.042 0.000 0.944 267 T HN 1.698 nan 8.240 nan 0.000 0.516 268 G N 1.281 110.060 108.800 -0.036 0.000 2.179 268 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 268 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 268 G C -0.090 174.463 174.900 -0.578 0.000 0.977 268 G CA 0.127 45.079 45.100 -0.247 0.000 0.641 268 G HN 0.616 nan 8.290 nan 0.000 0.533 269 K N -0.008 120.182 120.400 -0.351 0.000 2.307 269 K HA 0.580 4.900 4.320 0.000 0.000 0.263 269 K C 0.621 177.117 176.600 -0.173 0.000 0.973 269 K CA -1.137 54.910 56.287 -0.399 0.000 0.846 269 K CB 0.844 33.229 32.500 -0.192 0.000 1.100 269 K HN 0.137 nan 8.250 nan 0.000 0.438 270 F N 0.623 120.503 119.950 -0.117 0.000 2.502 270 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 270 F C 1.387 177.231 175.800 0.073 0.000 1.111 270 F CA 0.245 58.148 58.000 -0.162 0.000 1.445 270 F CB 0.197 39.013 39.000 -0.306 0.000 1.081 270 F HN 0.410 nan 8.300 nan 0.000 0.558 271 N N -0.412 118.419 118.700 0.218 0.000 2.467 271 N HA -0.012 4.728 4.740 0.000 0.000 0.184 271 N C 0.102 175.713 175.510 0.168 0.000 1.106 271 N CA 0.525 53.680 53.050 0.175 0.000 0.892 271 N CB -0.147 38.413 38.487 0.120 0.000 0.969 271 N HN -0.015 nan 8.380 nan 0.000 0.454 272 T N 3.228 117.900 114.554 0.197 0.000 2.728 272 T HA 0.294 4.644 4.350 0.000 0.000 0.296 272 T C -2.466 172.383 174.700 0.248 0.000 0.940 272 T CA -1.292 60.914 62.100 0.177 0.000 1.013 272 T CB 1.702 70.653 68.868 0.139 0.000 0.912 272 T HN -0.037 nan 8.240 nan 0.000 0.484 273 P HA 0.136 nan 4.420 nan 0.000 0.266 273 P C -2.324 174.981 177.300 0.008 0.000 1.195 273 P CA -1.086 62.087 63.100 0.121 0.000 0.768 273 P CB -0.243 31.494 31.700 0.062 0.000 0.838 274 P HA 0.126 nan 4.420 nan 0.000 0.275 274 P C -0.540 176.605 177.300 -0.259 0.000 1.228 274 P CA -0.014 62.784 63.100 -0.503 0.000 0.786 274 P CB 0.699 31.686 31.700 -1.189 0.000 0.927 275 D N 0.158 120.424 120.400 -0.224 0.000 2.357 275 D HA 0.249 4.889 4.640 0.000 0.000 0.242 275 D C 0.205 176.372 176.300 -0.223 0.000 1.153 275 D CA 0.110 54.016 54.000 -0.158 0.000 0.918 275 D CB 0.857 41.599 40.800 -0.096 0.000 1.181 275 D HN 0.187 nan 8.370 nan 0.000 0.435 276 V N -2.384 117.413 119.914 -0.195 0.000 3.001 276 V HA 0.448 4.568 4.120 0.000 0.000 0.314 276 V C -0.401 175.559 176.094 -0.224 0.000 1.099 276 V CA -0.956 61.175 62.300 -0.281 0.000 0.989 276 V CB 2.049 33.692 31.823 -0.300 0.000 1.040 276 V HN 0.504 nan 8.190 nan 0.000 0.434 277 D N 0.195 120.434 120.400 -0.268 0.000 2.837 277 D HA -0.137 4.503 4.640 0.000 0.000 0.230 277 D C 0.196 176.441 176.300 -0.091 0.000 1.152 277 D CA 1.033 54.909 54.000 -0.206 0.000 0.736 277 D CB -0.682 39.999 40.800 -0.198 0.000 1.084 277 D HN 0.799 nan 8.370 nan 0.000 0.429 278 Q N 0.170 119.937 119.800 -0.055 0.000 2.332 278 Q HA 0.100 4.440 4.340 0.000 0.000 0.263 278 Q C 1.782 177.924 176.000 0.235 0.000 0.979 278 Q CA 0.268 56.123 55.803 0.087 0.000 0.885 278 Q CB 0.938 29.725 28.738 0.081 0.000 1.218 278 Q HN 0.598 nan 8.270 nan 0.000 0.405 279 E N 0.988 121.325 120.200 0.228 0.000 2.075 279 E HA 0.017 4.367 4.350 0.000 0.000 0.190 279 E C -0.310 176.361 176.600 0.118 0.000 0.969 279 E CA 0.622 57.123 56.400 0.169 0.000 0.815 279 E CB 0.351 30.158 29.700 0.179 0.000 0.776 279 E HN 0.362 nan 8.360 nan 0.000 0.457 280 T N 1.019 115.703 114.554 0.216 0.000 2.991 280 T HA 0.395 4.745 4.350 0.000 0.000 0.303 280 T C -1.467 173.368 174.700 0.225 0.000 1.015 280 T CA -0.871 61.273 62.100 0.073 0.000 1.007 280 T CB 0.887 69.767 68.868 0.019 0.000 1.034 280 T HN 0.373 nan 8.240 nan 0.000 0.446 281 W N 2.236 123.565 121.300 0.049 0.000 2.703 281 W HA 0.883 5.543 4.660 -0.000 0.000 0.359 281 W C -1.294 175.309 176.519 0.140 0.000 1.168 281 W CA -1.460 55.932 57.345 0.077 0.000 1.177 281 W CB 0.668 30.158 29.460 0.050 0.000 1.434 281 W HN 0.526 nan 8.180 nan 0.000 0.618 282 F N 1.874 121.936 119.950 0.186 0.000 2.539 282 F HA 0.631 5.158 4.527 0.000 0.000 0.318 282 F C -1.278 174.575 175.800 0.089 0.000 1.135 282 F CA -1.589 56.445 58.000 0.057 0.000 0.915 282 F CB 1.073 40.099 39.000 0.044 0.000 1.176 282 F HN 0.262 nan 8.300 nan 0.000 0.440 283 I N 8.331 128.534 120.570 -0.611 0.000 2.410 283 I HA 0.355 4.525 4.170 0.000 0.000 0.286 283 I C -2.349 173.359 176.117 -0.681 0.000 1.009 283 I CA -2.099 58.958 61.300 -0.406 0.000 1.111 283 I CB 2.049 39.934 38.000 -0.190 0.000 1.262 283 I HN 0.364 nan 8.210 nan 0.000 0.443 284 P HA 0.107 nan 4.420 nan 0.000 0.274 284 P C 0.188 177.412 177.300 -0.128 0.000 1.231 284 P CA -0.106 62.836 63.100 -0.262 0.000 0.790 284 P CB 0.767 32.482 31.700 0.025 0.000 0.951 285 G N 0.567 109.323 108.800 -0.074 0.000 2.321 285 G HA2 0.281 4.241 3.960 0.000 0.000 0.237 285 G HA3 0.281 4.241 3.960 0.000 0.000 0.237 285 G C 1.002 175.919 174.900 0.028 0.000 1.282 285 G CA 0.370 45.459 45.100 -0.020 0.000 0.886 285 G HN 0.907 nan 8.290 nan 0.000 0.528 286 G N -0.277 108.553 108.800 0.050 0.000 2.131 286 G HA2 0.293 4.253 3.960 0.000 0.000 0.223 286 G HA3 0.293 4.253 3.960 0.000 0.000 0.223 286 G C 0.287 175.324 174.900 0.228 0.000 0.990 286 G CA 0.649 45.850 45.100 0.168 0.000 0.671 286 G HN 2.115 nan 8.290 nan 0.000 0.521 287 A N -1.241 121.643 122.820 0.107 0.000 2.566 287 A HA 1.110 5.430 4.320 0.000 0.000 0.292 287 A C -0.093 177.519 177.584 0.048 0.000 1.112 287 A CA 0.254 52.346 52.037 0.092 0.000 0.707 287 A CB 1.306 20.332 19.000 0.044 0.000 1.302 287 A HN 2.082 nan 8.150 nan 0.000 0.409 288 A N -0.429 122.401 122.820 0.017 0.000 2.356 288 A HA 0.939 5.259 4.320 0.000 0.000 0.323 288 A C 0.155 177.744 177.584 0.010 0.000 1.119 288 A CA -0.082 51.973 52.037 0.030 0.000 0.790 288 A CB 1.515 20.512 19.000 -0.004 0.000 1.273 288 A HN 2.194 nan 8.150 nan 0.000 0.452 289 G N -1.143 107.722 108.800 0.109 0.000 2.680 289 G HA2 0.822 4.782 3.960 0.000 0.000 0.290 289 G HA3 0.822 4.782 3.960 0.000 0.000 0.290 289 G C -0.940 174.098 174.900 0.231 0.000 1.355 289 G CA -0.073 45.119 45.100 0.155 0.000 0.903 289 G HN 1.810 nan 8.290 nan 0.000 0.474 290 A N -0.980 122.013 122.820 0.288 0.000 2.488 290 A HA 0.917 5.237 4.320 0.000 0.000 0.298 290 A C -0.449 177.357 177.584 0.372 0.000 1.044 290 A CA 0.028 52.279 52.037 0.357 0.000 0.693 290 A CB 1.556 20.781 19.000 0.376 0.000 1.272 290 A HN 2.154 nan 8.150 nan 0.000 0.402 291 A N 1.238 124.210 122.820 0.255 0.000 2.355 291 A HA 0.803 5.123 4.320 0.000 0.000 0.317 291 A C -1.345 176.381 177.584 0.237 0.000 1.094 291 A CA -0.408 51.644 52.037 0.025 0.000 0.764 291 A CB 0.857 19.633 19.000 -0.374 0.000 1.230 291 A HN 1.449 nan 8.150 nan 0.000 0.448 292 F N 2.352 122.371 119.950 0.116 0.000 2.444 292 F HA 0.681 5.208 4.527 0.000 0.000 0.342 292 F C -1.227 174.680 175.800 0.178 0.000 1.121 292 F CA -0.611 57.517 58.000 0.214 0.000 0.997 292 F CB 1.349 40.555 39.000 0.343 0.000 1.130 292 F HN 0.592 nan 8.300 nan 0.000 0.454 293 Y N 3.492 123.719 120.300 -0.122 0.000 2.504 293 Y HA 0.470 5.020 4.550 -0.000 0.000 0.344 293 Y C -1.050 174.696 175.900 -0.257 0.000 1.023 293 Y CA -1.065 56.931 58.100 -0.173 0.000 1.020 293 Y CB 2.010 40.233 38.460 -0.396 0.000 1.282 293 Y HN 0.517 nan 8.280 nan 0.000 0.454 294 T N 7.034 121.150 114.554 -0.730 0.000 2.743 294 T HA 0.375 4.725 4.350 0.000 0.000 0.292 294 T C -0.616 173.449 174.700 -1.058 0.000 0.972 294 T CA -0.234 61.507 62.100 -0.598 0.000 0.967 294 T CB -0.345 68.384 68.868 -0.232 0.000 0.926 294 T HN 0.358 nan 8.240 nan 0.000 0.459 295 F N 2.590 122.174 119.950 -0.610 0.000 2.529 295 F HA 0.132 4.659 4.527 0.000 0.000 0.365 295 F C 1.825 177.491 175.800 -0.223 0.000 1.102 295 F CA 0.223 57.983 58.000 -0.400 0.000 1.271 295 F CB 0.796 39.676 39.000 -0.200 0.000 1.120 295 F HN 0.494 nan 8.300 nan 0.000 0.579 296 Q N 1.133 120.974 119.800 0.069 0.000 2.211 296 Q HA 0.169 4.509 4.340 0.000 0.000 0.242 296 Q C -0.335 175.699 176.000 0.057 0.000 0.825 296 Q CA 0.250 56.072 55.803 0.032 0.000 0.951 296 Q CB 1.315 30.044 28.738 -0.015 0.000 1.130 296 Q HN 0.613 nan 8.270 nan 0.000 0.496 297 Q N 1.142 121.067 119.800 0.207 0.000 2.372 297 Q HA 0.465 4.805 4.340 0.000 0.000 0.273 297 Q C -2.516 173.714 176.000 0.384 0.000 1.078 297 Q CA -1.775 54.117 55.803 0.147 0.000 0.806 297 Q CB 2.959 31.702 28.738 0.009 0.000 1.332 297 Q HN -0.018 nan 8.270 nan 0.000 0.435 298 P HA 0.529 nan 4.420 nan 0.000 0.277 298 P C 0.079 177.628 177.300 0.415 0.000 1.271 298 P CA 0.296 63.612 63.100 0.360 0.000 0.795 298 P CB 1.079 32.953 31.700 0.292 0.000 1.101 299 G N -0.439 108.556 108.800 0.324 0.000 2.352 299 G HA2 -0.008 3.952 3.960 0.000 0.000 0.324 299 G HA3 -0.008 3.952 3.960 0.000 0.000 0.324 299 G C -1.437 173.623 174.900 0.266 0.000 1.249 299 G CA -0.729 44.508 45.100 0.229 0.000 1.053 299 G HN 0.465 nan 8.290 nan 0.000 0.492 300 I N 0.918 121.574 120.570 0.144 0.000 2.353 300 I HA 0.563 4.733 4.170 0.000 0.000 0.293 300 I C -0.346 175.862 176.117 0.151 0.000 0.992 300 I CA -0.944 60.461 61.300 0.174 0.000 1.268 300 I CB 0.533 38.544 38.000 0.019 0.000 1.387 300 I HN 0.426 nan 8.210 nan 0.000 0.478 301 Y N 3.432 123.866 120.300 0.223 0.000 2.487 301 Y HA 0.701 5.251 4.550 -0.000 0.000 0.337 301 Y C 0.394 176.492 175.900 0.330 0.000 1.076 301 Y CA -1.148 57.125 58.100 0.288 0.000 1.115 301 Y CB 1.821 40.513 38.460 0.386 0.000 1.235 301 Y HN 0.618 nan 8.280 nan 0.000 0.468 302 A N 2.122 125.233 122.820 0.486 0.000 2.318 302 A HA 0.555 4.875 4.320 0.000 0.000 0.324 302 A C -2.043 175.864 177.584 0.539 0.000 1.170 302 A CA -0.601 51.752 52.037 0.527 0.000 0.810 302 A CB 0.239 19.513 19.000 0.457 0.000 1.198 302 A HN 0.691 nan 8.150 nan 0.000 0.484 303 Y N 3.466 124.015 120.300 0.416 0.000 2.331 303 Y HA 0.533 5.083 4.550 0.000 0.000 0.338 303 Y C -0.218 175.861 175.900 0.298 0.000 0.976 303 Y CA -0.538 57.761 58.100 0.331 0.000 1.137 303 Y CB 1.373 40.053 38.460 0.368 0.000 1.172 303 Y HN 0.844 nan 8.280 nan 0.000 0.478 304 V N 3.341 123.131 119.914 -0.206 0.000 3.130 304 V HA 0.549 4.669 4.120 0.000 0.000 0.310 304 V C -0.944 175.039 176.094 -0.185 0.000 1.158 304 V CA -1.234 60.996 62.300 -0.117 0.000 1.029 304 V CB 1.954 33.619 31.823 -0.263 0.000 1.057 304 V HN 0.826 nan 8.190 nan 0.000 0.436 305 N N 1.523 120.184 118.700 -0.065 0.000 2.442 305 N HA 0.124 4.864 4.740 0.000 0.000 0.265 305 N C 0.274 175.694 175.510 -0.151 0.000 1.138 305 N CA 0.105 53.086 53.050 -0.115 0.000 0.956 305 N CB 0.335 38.779 38.487 -0.072 0.000 1.067 305 N HN 0.964 nan 8.380 nan 0.000 0.474 306 H N 3.255 122.213 119.070 -0.187 0.000 2.645 306 H HA 0.055 4.611 4.556 0.000 0.000 0.300 306 H C -0.348 174.921 175.328 -0.098 0.000 1.065 306 H CA -0.035 55.918 56.048 -0.159 0.000 1.173 306 H CB -0.173 29.475 29.762 -0.190 0.000 1.383 306 H HN 0.524 nan 8.280 nan 0.000 0.566 307 N N 1.498 120.198 118.700 -0.000 0.000 2.415 307 N HA -0.016 4.724 4.740 0.000 0.000 0.246 307 N C 1.069 176.526 175.510 -0.088 0.000 1.078 307 N CA -0.168 52.876 53.050 -0.010 0.000 0.942 307 N CB 0.461 38.943 38.487 -0.009 0.000 1.140 307 N HN 0.356 nan 8.380 nan 0.000 0.501 308 L N 3.850 125.024 121.223 -0.080 0.000 2.275 308 L HA -0.082 4.258 4.340 0.000 0.000 0.215 308 L C 1.913 178.792 176.870 0.014 0.000 1.119 308 L CA 0.700 55.502 54.840 -0.063 0.000 0.790 308 L CB -0.109 41.943 42.059 -0.012 0.000 0.919 308 L HN 0.582 nan 8.230 nan 0.000 0.443 309 I N -0.297 120.265 120.570 -0.013 0.000 2.202 309 I HA -0.235 3.935 4.170 0.000 0.000 0.242 309 I C 2.391 178.467 176.117 -0.068 0.000 1.091 309 I CA 1.267 62.558 61.300 -0.016 0.000 1.368 309 I CB -0.299 37.691 38.000 -0.016 0.000 1.058 309 I HN 0.248 nan 8.210 nan 0.000 0.410 310 E N 1.190 121.328 120.200 -0.103 0.000 2.077 310 E HA -0.220 4.130 4.350 0.000 0.000 0.193 310 E C 2.357 178.805 176.600 -0.254 0.000 0.989 310 E CA 1.356 57.663 56.400 -0.155 0.000 0.800 310 E CB -0.214 29.404 29.700 -0.137 0.000 0.746 310 E HN 0.531 nan 8.360 nan 0.000 0.452 311 A N 0.532 123.149 122.820 -0.338 0.000 1.855 311 A HA -0.118 4.202 4.320 0.000 0.000 0.215 311 A C 1.758 178.953 177.584 -0.648 0.000 1.191 311 A CA 1.254 52.913 52.037 -0.631 0.000 0.613 311 A CB -0.478 17.943 19.000 -0.965 0.000 0.829 311 A HN 0.220 nan 8.150 nan 0.000 0.442 312 F N -1.516 118.360 119.950 -0.123 0.000 2.717 312 F HA 0.184 4.711 4.527 -0.000 0.000 0.297 312 F C 2.309 178.059 175.800 -0.084 0.000 1.113 312 F CA 0.195 58.139 58.000 -0.092 0.000 1.319 312 F CB 0.499 39.451 39.000 -0.081 0.000 1.097 312 F HN 0.099 nan 8.300 nan 0.000 0.595 313 E N 0.205 120.428 120.200 0.039 0.000 2.201 313 E HA 0.168 4.518 4.350 0.000 0.000 0.193 313 E C 2.019 178.574 176.600 -0.075 0.000 0.957 313 E CA 0.698 57.092 56.400 -0.010 0.000 0.858 313 E CB 0.226 29.917 29.700 -0.015 0.000 0.816 313 E HN 0.370 nan 8.360 nan 0.000 0.475 314 L N -0.929 120.222 121.223 -0.120 0.000 2.554 314 L HA 0.288 4.628 4.340 0.000 0.000 0.225 314 L C 1.307 178.072 176.870 -0.176 0.000 1.104 314 L CA 0.627 55.370 54.840 -0.163 0.000 0.866 314 L CB 0.468 42.434 42.059 -0.156 0.000 1.047 314 L HN 0.243 nan 8.230 nan 0.000 0.468 315 G N 0.068 108.740 108.800 -0.212 0.000 2.227 315 G HA2 -0.167 3.793 3.960 0.000 0.000 0.168 315 G HA3 -0.167 3.793 3.960 0.000 0.000 0.168 315 G C 0.424 175.056 174.900 -0.447 0.000 1.006 315 G CA -0.146 44.809 45.100 -0.243 0.000 0.684 315 G HN 0.288 nan 8.290 nan 0.000 0.489 316 A N 0.279 122.754 122.820 -0.574 0.000 3.091 316 A HA 0.852 5.172 4.320 0.000 0.000 0.264 316 A C 0.665 177.722 177.584 -0.878 0.000 1.673 316 A CA 1.111 52.537 52.037 -1.018 0.000 1.362 316 A CB -0.641 17.918 19.000 -0.735 0.000 1.137 316 A HN 2.015 nan 8.150 nan 0.000 0.617 317 A N 0.419 122.860 122.820 -0.631 0.000 2.427 317 A HA 0.820 5.140 4.320 0.000 0.000 0.298 317 A C -0.218 177.394 177.584 0.046 0.000 1.036 317 A CA 0.187 52.110 52.037 -0.191 0.000 0.701 317 A CB 1.079 19.884 19.000 -0.325 0.000 1.250 317 A HN 1.678 nan 8.150 nan 0.000 0.412 318 A N 1.656 124.665 122.820 0.316 0.000 2.387 318 A HA 0.907 5.227 4.320 0.000 0.000 0.303 318 A C -0.679 177.053 177.584 0.245 0.000 1.145 318 A CA -0.564 51.575 52.037 0.169 0.000 0.801 318 A CB 0.951 20.085 19.000 0.223 0.000 1.342 318 A HN 0.966 nan 8.150 nan 0.000 0.440 319 H N -1.196 117.927 119.070 0.088 0.000 2.622 319 H HA 0.579 5.135 4.556 -0.000 0.000 0.363 319 H C -1.685 173.648 175.328 0.008 0.000 1.151 319 H CA -0.440 55.697 56.048 0.148 0.000 1.184 319 H CB 1.957 31.791 29.762 0.120 0.000 1.643 319 H HN 0.515 nan 8.280 nan 0.000 0.531 320 F N 1.317 121.422 119.950 0.259 0.000 2.469 320 F HA 0.348 4.875 4.527 0.000 0.000 0.332 320 F C -0.038 175.845 175.800 0.138 0.000 1.103 320 F CA -0.786 57.275 58.000 0.102 0.000 0.979 320 F CB 1.572 40.590 39.000 0.031 0.000 1.137 320 F HN 0.229 nan 8.300 nan 0.000 0.463 321 K N 2.875 123.404 120.400 0.216 0.000 2.240 321 K HA 0.647 4.967 4.320 0.000 0.000 0.271 321 K C -1.360 175.310 176.600 0.116 0.000 1.018 321 K CA -0.633 55.757 56.287 0.171 0.000 0.874 321 K CB 1.951 34.517 32.500 0.110 0.000 1.098 321 K HN 0.302 nan 8.250 nan 0.000 0.458 322 V N 2.786 122.779 119.914 0.131 0.000 2.483 322 V HA 0.254 4.374 4.120 0.000 0.000 0.297 322 V C 0.142 176.293 176.094 0.095 0.000 1.027 322 V CA -0.923 61.393 62.300 0.027 0.000 0.855 322 V CB 1.672 33.472 31.823 -0.037 0.000 0.995 322 V HN 0.929 nan 8.190 nan 0.000 0.424 323 T N 1.365 115.953 114.554 0.057 0.000 2.874 323 T HA 0.897 5.247 4.350 0.000 0.000 0.281 323 T C 0.335 175.089 174.700 0.090 0.000 0.994 323 T CA 0.219 62.366 62.100 0.079 0.000 1.015 323 T CB 1.754 70.657 68.868 0.059 0.000 1.028 323 T HN 1.786 nan 8.240 nan 0.000 0.523 324 G N 0.699 109.560 108.800 0.101 0.000 2.334 324 G HA2 0.163 4.123 3.960 0.000 0.000 0.315 324 G HA3 0.163 4.123 3.960 0.000 0.000 0.315 324 G C -1.637 173.342 174.900 0.132 0.000 1.284 324 G CA -1.065 44.096 45.100 0.101 0.000 0.985 324 G HN 0.874 nan 8.290 nan 0.000 0.504 325 E N 0.136 120.407 120.200 0.119 0.000 2.227 325 E HA 0.261 4.611 4.350 0.000 0.000 0.282 325 E C -0.098 176.609 176.600 0.178 0.000 1.015 325 E CA -0.684 55.800 56.400 0.141 0.000 0.823 325 E CB 1.681 31.437 29.700 0.094 0.000 1.081 325 E HN 0.509 nan 8.360 nan 0.000 0.396 326 W N 4.131 125.466 121.300 0.058 0.000 2.181 326 W HA 0.037 4.697 4.660 -0.000 0.000 0.335 326 W C -0.376 176.177 176.519 0.056 0.000 1.310 326 W CA 0.047 57.429 57.345 0.061 0.000 1.226 326 W CB 0.727 30.216 29.460 0.049 0.000 1.155 326 W HN 0.444 nan 8.180 nan 0.000 0.565 327 N N 4.560 122.798 118.700 -0.770 0.000 2.546 327 N HA 0.027 4.767 4.740 0.000 0.000 0.238 327 N C 0.292 175.496 175.510 -0.509 0.000 0.984 327 N CA -0.055 52.708 53.050 -0.477 0.000 0.935 327 N CB 0.504 38.772 38.487 -0.365 0.000 1.122 327 N HN 0.381 nan 8.380 nan 0.000 0.510 328 D N 1.417 121.766 120.400 -0.085 0.000 2.312 328 D HA -0.129 4.511 4.640 0.000 0.000 0.211 328 D C 0.773 177.101 176.300 0.045 0.000 0.964 328 D CA 0.544 54.616 54.000 0.120 0.000 0.877 328 D CB 0.487 41.420 40.800 0.222 0.000 0.924 328 D HN 0.599 nan 8.370 nan 0.000 0.515 329 D N 0.936 121.327 120.400 -0.015 0.000 2.097 329 D HA -0.098 4.542 4.640 0.000 0.000 0.195 329 D C 2.309 178.593 176.300 -0.027 0.000 0.989 329 D CA 0.672 54.665 54.000 -0.012 0.000 0.827 329 D CB -0.115 40.672 40.800 -0.022 0.000 0.966 329 D HN 0.160 nan 8.370 nan 0.000 0.456 330 L N -1.111 120.059 121.223 -0.088 0.000 2.056 330 L HA 0.023 4.363 4.340 0.000 0.000 0.207 330 L C 1.306 178.156 176.870 -0.034 0.000 1.078 330 L CA 0.573 55.363 54.840 -0.082 0.000 0.749 330 L CB -0.085 41.884 42.059 -0.151 0.000 0.901 330 L HN 0.161 nan 8.230 nan 0.000 0.433 331 M N -1.283 118.301 119.600 -0.027 0.000 2.325 331 M HA 0.307 4.787 4.480 0.000 0.000 0.285 331 M C -1.425 175.093 176.300 0.363 0.000 1.119 331 M CA -0.121 55.273 55.300 0.157 0.000 0.959 331 M CB 2.336 35.070 32.600 0.224 0.000 1.737 331 M HN -0.243 nan 8.290 nan 0.000 0.486 332 T N 1.509 116.235 114.554 0.286 0.000 2.916 332 T HA 0.409 4.759 4.350 0.000 0.000 0.305 332 T C -1.385 173.408 174.700 0.155 0.000 1.119 332 T CA -0.368 61.902 62.100 0.283 0.000 1.008 332 T CB 1.885 70.884 68.868 0.218 0.000 1.129 332 T HN 0.666 nan 8.240 nan 0.000 0.480 333 S N 3.290 119.046 115.700 0.092 0.000 2.494 333 S HA 0.262 4.732 4.470 0.000 0.000 0.312 333 S C 1.427 176.047 174.600 0.032 0.000 1.121 333 S CA -0.653 57.568 58.200 0.035 0.000 1.068 333 S CB -0.271 62.916 63.200 -0.022 0.000 1.141 333 S HN 0.545 nan 8.310 nan 0.000 0.527 334 V N 5.072 125.009 119.914 0.038 0.000 2.427 334 V HA 0.068 4.188 4.120 0.000 0.000 0.248 334 V C 0.688 176.793 176.094 0.017 0.000 1.051 334 V CA 1.116 63.435 62.300 0.031 0.000 1.048 334 V CB -0.438 31.404 31.823 0.033 0.000 0.666 334 V HN 0.737 nan 8.190 nan 0.000 0.456 335 L N 0.091 121.321 121.223 0.011 0.000 2.441 335 L HA 0.769 5.109 4.340 0.000 0.000 0.270 335 L C -0.091 176.776 176.870 -0.005 0.000 0.973 335 L CA -0.438 54.404 54.840 0.003 0.000 0.842 335 L CB 1.090 43.151 42.059 0.004 0.000 1.239 335 L HN 0.031 nan 8.230 nan 0.000 0.406 336 A N 5.620 128.432 122.820 -0.013 0.000 2.425 336 A HA 0.627 4.947 4.320 0.000 0.000 0.242 336 A C -2.244 175.329 177.584 -0.019 0.000 1.077 336 A CA -0.994 51.030 52.037 -0.023 0.000 0.781 336 A CB -0.711 18.270 19.000 -0.033 0.000 1.020 336 A HN 0.664 nan 8.150 nan 0.000 0.494 337 P HA 0.077 nan 4.420 nan 0.000 0.257 337 P C -0.349 176.941 177.300 -0.017 0.000 1.162 337 P CA 0.963 64.052 63.100 -0.019 0.000 0.762 337 P CB 0.249 31.935 31.700 -0.023 0.000 0.753 338 S N 1.358 117.050 115.700 -0.013 0.000 2.588 338 S HA 0.675 5.145 4.470 0.000 0.000 0.269 338 S C -0.117 174.477 174.600 -0.009 0.000 1.157 338 S CA -0.898 57.295 58.200 -0.011 0.000 0.824 338 S CB 1.053 64.247 63.200 -0.010 0.000 1.126 338 S HN 0.464 nan 8.310 nan 0.000 0.464 339 G N 1.700 110.495 108.800 -0.009 0.000 2.353 339 G HA2 0.416 4.376 3.960 0.000 0.000 0.239 339 G HA3 0.416 4.376 3.960 0.000 0.000 0.239 339 G C 0.538 175.434 174.900 -0.006 0.000 1.295 339 G CA 0.299 45.395 45.100 -0.007 0.000 0.884 339 G HN 1.149 nan 8.290 nan 0.000 0.537 340 T N 0.000 114.551 114.554 -0.005 0.000 3.816 340 T HA 0.000 4.350 4.350 0.000 0.000 0.228 340 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 340 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658