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 3inl_1_D DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGS TEIGRVIQVA DATA SEQUENCE AGSSNLKRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCSCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSTYG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GYKMSGSGRE LGEYGLQAYT KVKTVTVKVP QKNS 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.580 177.584 -0.006 0.000 1.274 7 A CA 0.000 52.052 52.037 0.024 0.000 0.836 7 A CB 0.000 19.021 19.000 0.035 0.000 0.831 8 V N 3.352 123.223 119.914 -0.072 0.000 2.638 8 V HA 0.615 4.734 4.120 -0.003 0.000 0.306 8 V C -2.279 173.712 176.094 -0.172 0.000 1.052 8 V CA -1.375 60.768 62.300 -0.261 0.000 0.885 8 V CB 1.848 33.503 31.823 -0.281 0.000 0.999 8 V HN 0.878 nan 8.190 nan 0.000 0.424 9 P HA 0.408 nan 4.420 nan 0.000 0.271 9 P C -0.266 177.046 177.300 0.021 0.000 1.218 9 P CA -0.158 62.911 63.100 -0.052 0.000 0.780 9 P CB 0.579 32.276 31.700 -0.005 0.000 0.901 10 A N 4.549 127.369 122.820 -0.000 0.000 2.546 10 A HA 0.288 4.606 4.320 -0.003 0.000 0.243 10 A C -1.761 175.746 177.584 -0.129 0.000 1.063 10 A CA -0.676 51.335 52.037 -0.044 0.000 0.757 10 A CB -1.135 17.836 19.000 -0.048 0.000 0.991 10 A HN 0.436 nan 8.150 nan 0.000 0.503 11 P HA 0.100 nan 4.420 nan 0.000 0.279 11 P C -0.667 176.407 177.300 -0.377 0.000 1.239 11 P CA -0.608 62.108 63.100 -0.640 0.000 0.789 11 P CB 0.611 31.613 31.700 -1.164 0.000 0.933 12 N N 2.444 120.986 118.700 -0.263 0.000 2.399 12 N HA -0.005 4.733 4.740 -0.003 0.000 0.259 12 N C 0.749 175.989 175.510 -0.449 0.000 1.160 12 N CA 0.308 53.215 53.050 -0.239 0.000 0.946 12 N CB 0.245 38.687 38.487 -0.075 0.000 1.156 12 N HN 0.274 nan 8.380 nan 0.000 0.489 13 Q N 1.950 121.356 119.800 -0.656 0.000 2.472 13 Q HA -0.007 4.331 4.340 -0.003 0.000 0.208 13 Q C -0.255 175.334 176.000 -0.685 0.000 0.958 13 Q CA 0.810 55.882 55.803 -1.218 0.000 0.932 13 Q CB 0.251 28.375 28.738 -1.024 0.000 1.007 13 Q HN 0.657 nan 8.270 nan 0.000 0.508 14 Q N 1.098 120.684 119.800 -0.357 0.000 3.300 14 Q HA 0.250 4.588 4.340 -0.003 0.000 0.271 14 Q C -2.494 173.446 176.000 -0.101 0.000 0.926 14 Q CA -1.600 54.091 55.803 -0.187 0.000 0.788 14 Q CB 1.227 29.876 28.738 -0.149 0.000 1.385 14 Q HN 0.052 nan 8.270 nan 0.000 0.424 15 P HA -0.038 nan 4.420 nan 0.000 0.271 15 P C -0.360 176.975 177.300 0.059 0.000 1.216 15 P CA -0.004 63.119 63.100 0.039 0.000 0.771 15 P CB 1.059 32.721 31.700 -0.063 0.000 0.864 16 E N 1.900 122.170 120.200 0.116 0.000 2.366 16 E HA 0.205 4.553 4.350 -0.003 0.000 0.266 16 E C -0.794 175.766 176.600 -0.067 0.000 1.051 16 E CA -0.643 55.704 56.400 -0.087 0.000 0.884 16 E CB 0.804 30.318 29.700 -0.310 0.000 1.006 16 E HN 0.145 nan 8.360 nan 0.000 0.417 17 V N 5.549 125.348 119.914 -0.192 0.000 2.407 17 V HA 0.123 4.241 4.120 -0.003 0.000 0.278 17 V C 0.053 175.996 176.094 -0.252 0.000 1.037 17 V CA -0.024 62.226 62.300 -0.082 0.000 0.900 17 V CB 0.921 32.704 31.823 -0.066 0.000 0.983 17 V HN 0.714 nan 8.190 nan 0.000 0.459 18 F N 1.616 121.585 119.950 0.032 0.000 2.602 18 F HA 0.253 4.778 4.527 -0.003 0.000 0.284 18 F C 0.979 176.670 175.800 -0.181 0.000 1.111 18 F CA 0.024 58.007 58.000 -0.029 0.000 1.405 18 F CB 0.371 39.410 39.000 0.064 0.000 1.121 18 F HN 0.374 nan 8.300 nan 0.000 0.603 19 C N 1.992 121.284 119.300 -0.014 0.000 2.340 19 C HA 0.450 4.908 4.460 -0.003 0.000 0.323 19 C C 0.342 175.170 174.990 -0.271 0.000 1.260 19 C CA -0.808 57.942 59.018 -0.446 0.000 1.464 19 C CB 0.431 27.861 27.740 -0.518 0.000 2.156 19 C HN 0.544 nan 8.230 nan 0.000 0.476 20 N N 1.205 119.722 118.700 -0.305 0.000 2.286 20 N HA 0.063 4.801 4.740 -0.003 0.000 0.245 20 N C -0.423 175.100 175.510 0.020 0.000 1.363 20 N CA -0.244 52.749 53.050 -0.094 0.000 0.822 20 N CB 0.082 38.503 38.487 -0.109 0.000 1.345 20 N HN 0.792 nan 8.380 nan 0.000 0.494 21 Q N -0.076 119.811 119.800 0.145 0.000 3.105 21 Q HA 0.584 4.922 4.340 -0.003 0.000 0.280 21 Q C -0.548 175.801 176.000 0.582 0.000 1.042 21 Q CA -0.954 55.060 55.803 0.352 0.000 0.857 21 Q CB 1.881 30.838 28.738 0.365 0.000 1.468 21 Q HN 0.113 nan 8.270 nan 0.000 0.494 22 I N 1.101 121.949 120.570 0.463 0.000 2.396 22 I HA 0.194 4.362 4.170 -0.003 0.000 0.292 22 I C -0.860 175.417 176.117 0.267 0.000 0.999 22 I CA -0.227 61.290 61.300 0.360 0.000 1.310 22 I CB 0.597 38.749 38.000 0.254 0.000 1.404 22 I HN 0.378 nan 8.210 nan 0.000 0.496 23 F N 8.069 127.959 119.950 -0.100 0.000 2.361 23 F HA 0.627 5.152 4.527 -0.003 0.000 0.364 23 F C -0.593 175.086 175.800 -0.201 0.000 1.120 23 F CA -0.367 57.345 58.000 -0.481 0.000 1.102 23 F CB 0.405 38.957 39.000 -0.746 0.000 1.183 23 F HN 0.172 nan 8.300 nan 0.000 0.476 24 I N 5.556 125.845 120.570 -0.468 0.000 2.607 24 I HA 0.211 4.379 4.170 -0.003 0.000 0.290 24 I C -0.407 175.492 176.117 -0.363 0.000 1.129 24 I CA -1.032 60.103 61.300 -0.275 0.000 1.042 24 I CB 1.861 39.822 38.000 -0.064 0.000 1.242 24 I HN 0.495 nan 8.210 nan 0.000 0.421 25 N N 4.557 123.056 118.700 -0.336 0.000 2.727 25 N HA -0.249 4.489 4.740 -0.003 0.000 0.249 25 N C -0.108 175.158 175.510 -0.407 0.000 1.048 25 N CA 1.276 54.166 53.050 -0.267 0.000 0.714 25 N CB -1.105 37.307 38.487 -0.125 0.000 0.959 25 N HN 0.924 nan 8.380 nan 0.000 0.544 26 N N -1.544 116.677 118.700 -0.797 0.000 2.725 26 N HA -0.225 4.513 4.740 -0.003 0.000 0.249 26 N C -1.090 173.986 175.510 -0.723 0.000 1.103 26 N CA 1.053 53.618 53.050 -0.808 0.000 0.707 26 N CB -0.229 38.144 38.487 -0.191 0.000 1.043 26 N HN 0.465 nan 8.380 nan 0.000 0.553 27 E N -0.593 119.028 120.200 -0.965 0.000 2.393 27 E HA 0.338 4.686 4.350 -0.003 0.000 0.273 27 E C -0.831 175.197 176.600 -0.954 0.000 0.918 27 E CA -0.477 55.511 56.400 -0.687 0.000 0.773 27 E CB 0.876 30.308 29.700 -0.448 0.000 1.275 27 E HN 0.139 nan 8.360 nan 0.000 0.451 28 W N 1.477 122.497 121.300 -0.467 0.000 2.391 28 W HA 0.327 4.985 4.660 -0.003 0.000 0.311 28 W C 0.363 176.605 176.519 -0.462 0.000 1.087 28 W CA -0.335 56.826 57.345 -0.308 0.000 1.209 28 W CB 0.917 30.343 29.460 -0.057 0.000 1.273 28 W HN 0.227 nan 8.180 nan 0.000 0.482 29 H N 1.913 121.130 119.070 0.244 0.000 2.637 29 H HA 0.221 4.775 4.556 -0.003 0.000 0.363 29 H C -0.531 174.890 175.328 0.155 0.000 1.131 29 H CA -0.865 55.268 56.048 0.141 0.000 1.183 29 H CB 1.634 31.430 29.762 0.056 0.000 1.637 29 H HN 0.273 nan 8.280 nan 0.000 0.531 30 D N 0.894 121.432 120.400 0.231 0.000 2.357 30 D HA 0.232 4.870 4.640 -0.003 0.000 0.242 30 D C 0.556 176.942 176.300 0.143 0.000 1.153 30 D CA -0.318 53.778 54.000 0.160 0.000 0.918 30 D CB 1.078 41.944 40.800 0.110 0.000 1.181 30 D HN 0.614 nan 8.370 nan 0.000 0.435 31 A N 1.159 124.046 122.820 0.113 0.000 2.520 31 A HA 0.042 4.360 4.320 -0.003 0.000 0.235 31 A C 1.636 179.254 177.584 0.056 0.000 1.065 31 A CA -0.422 51.663 52.037 0.079 0.000 0.764 31 A CB 0.217 19.254 19.000 0.062 0.000 1.002 31 A HN 0.443 nan 8.150 nan 0.000 0.502 32 V N 2.489 122.423 119.914 0.035 0.000 2.370 32 V HA -0.302 3.816 4.120 -0.003 0.000 0.252 32 V C 2.656 178.764 176.094 0.023 0.000 1.068 32 V CA 2.890 65.203 62.300 0.021 0.000 1.061 32 V CB -0.950 30.878 31.823 0.008 0.000 0.656 32 V HN 1.139 nan 8.190 nan 0.000 0.455 33 S N -0.982 114.731 115.700 0.022 0.000 2.527 33 S HA -0.019 4.449 4.470 -0.003 0.000 0.222 33 S C 1.169 175.785 174.600 0.027 0.000 0.985 33 S CA 0.435 58.648 58.200 0.020 0.000 0.921 33 S CB -0.221 62.987 63.200 0.013 0.000 0.772 33 S HN 0.616 nan 8.310 nan 0.000 0.529 34 R N 0.132 120.655 120.500 0.037 0.000 4.000 34 R HA -0.127 4.211 4.340 -0.003 0.000 0.362 34 R C -0.598 175.726 176.300 0.040 0.000 1.183 34 R CA 1.076 57.201 56.100 0.042 0.000 1.011 34 R CB -1.973 28.349 30.300 0.036 0.000 1.501 34 R HN 0.499 nan 8.270 nan 0.000 0.553 35 K N 1.387 121.809 120.400 0.037 0.000 2.295 35 K HA 0.207 4.525 4.320 -0.003 0.000 0.270 35 K C 0.728 177.367 176.600 0.064 0.000 1.011 35 K CA 0.748 57.059 56.287 0.040 0.000 0.953 35 K CB 0.880 33.391 32.500 0.019 0.000 0.956 35 K HN 0.193 nan 8.250 nan 0.000 0.477 36 T N -0.854 113.747 114.554 0.078 0.000 2.883 36 T HA 0.670 5.018 4.350 -0.003 0.000 0.296 36 T C -0.748 174.057 174.700 0.174 0.000 1.117 36 T CA -1.024 61.138 62.100 0.104 0.000 1.006 36 T CB 0.795 69.675 68.868 0.021 0.000 1.191 36 T HN 0.487 nan 8.240 nan 0.000 0.508 37 F N -0.663 119.283 119.950 -0.007 0.000 2.576 37 F HA 0.859 5.384 4.527 -0.003 0.000 0.313 37 F C -3.083 172.757 175.800 0.066 0.000 1.078 37 F CA -2.975 55.051 58.000 0.043 0.000 0.921 37 F CB 1.637 40.670 39.000 0.055 0.000 1.232 37 F HN 0.382 nan 8.300 nan 0.000 0.459 38 P HA 0.179 nan 4.420 nan 0.000 0.284 38 P C -0.797 176.500 177.300 -0.005 0.000 1.253 38 P CA -0.079 63.001 63.100 -0.034 0.000 0.800 38 P CB 1.861 33.590 31.700 0.048 0.000 0.961 39 T N 1.674 116.170 114.554 -0.095 0.000 2.888 39 T HA 0.487 4.835 4.350 -0.003 0.000 0.284 39 T C -0.790 173.911 174.700 0.001 0.000 1.017 39 T CA -0.574 61.524 62.100 -0.004 0.000 1.022 39 T CB 0.601 69.452 68.868 -0.029 0.000 1.013 39 T HN 0.083 nan 8.240 nan 0.000 0.465 40 V N 4.623 124.551 119.914 0.023 0.000 2.680 40 V HA 0.450 4.568 4.120 -0.003 0.000 0.309 40 V C 0.142 176.243 176.094 0.011 0.000 1.052 40 V CA -1.192 61.119 62.300 0.018 0.000 0.908 40 V CB 1.914 33.761 31.823 0.041 0.000 1.001 40 V HN 0.967 nan 8.190 nan 0.000 0.431 41 N N 5.286 123.987 118.700 0.002 0.000 2.402 41 N HA 0.228 4.966 4.740 -0.003 0.000 0.252 41 N C -1.650 173.846 175.510 -0.022 0.000 1.118 41 N CA -1.373 51.675 53.050 -0.003 0.000 0.945 41 N CB 1.338 39.828 38.487 0.006 0.000 1.147 41 N HN 0.396 nan 8.380 nan 0.000 0.495 42 P HA -0.031 nan 4.420 nan 0.000 0.234 42 P C 0.399 177.568 177.300 -0.218 0.000 1.167 42 P CA 0.709 63.803 63.100 -0.010 0.000 0.763 42 P CB 0.393 32.096 31.700 0.005 0.000 0.835 43 S N -0.535 115.077 115.700 -0.146 0.000 2.406 43 S HA -0.045 4.423 4.470 -0.003 0.000 0.224 43 S C 1.883 176.484 174.600 0.003 0.000 1.030 43 S CA 1.812 59.977 58.200 -0.058 0.000 0.958 43 S CB -0.599 62.660 63.200 0.099 0.000 0.811 43 S HN 0.420 nan 8.310 nan 0.000 0.489 44 T N -2.802 111.717 114.554 -0.058 0.000 2.978 44 T HA 0.444 4.792 4.350 -0.003 0.000 0.248 44 T C 1.507 176.119 174.700 -0.146 0.000 1.018 44 T CA 0.954 63.014 62.100 -0.068 0.000 1.026 44 T CB 0.318 69.169 68.868 -0.028 0.000 1.032 44 T HN 0.541 nan 8.240 nan 0.000 0.485 45 G N 1.341 110.040 108.800 -0.169 0.000 2.157 45 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.248 45 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.248 45 G C -0.276 174.587 174.900 -0.062 0.000 0.979 45 G CA 0.072 45.078 45.100 -0.157 0.000 0.650 45 G HN 0.678 nan 8.290 nan 0.000 0.529 46 E N -0.099 120.072 120.200 -0.048 0.000 2.301 46 E HA 0.484 4.832 4.350 -0.003 0.000 0.275 46 E C 0.448 177.037 176.600 -0.019 0.000 1.030 46 E CA -0.774 55.607 56.400 -0.030 0.000 0.852 46 E CB 2.044 31.725 29.700 -0.031 0.000 1.060 46 E HN 0.083 nan 8.360 nan 0.000 0.401 47 V N 4.679 124.584 119.914 -0.016 0.000 2.529 47 V HA -0.057 4.061 4.120 -0.003 0.000 0.292 47 V C 1.325 177.402 176.094 -0.029 0.000 1.028 47 V CA 0.567 62.857 62.300 -0.017 0.000 1.074 47 V CB 0.261 32.074 31.823 -0.016 0.000 0.958 47 V HN 0.703 nan 8.190 nan 0.000 0.481 48 I N 4.146 124.697 120.570 -0.032 0.000 2.233 48 I HA -0.013 4.155 4.170 -0.003 0.000 0.243 48 I C 1.024 177.105 176.117 -0.060 0.000 1.093 48 I CA 1.397 62.673 61.300 -0.041 0.000 1.380 48 I CB 0.073 38.053 38.000 -0.033 0.000 1.067 48 I HN 0.888 nan 8.210 nan 0.000 0.413 49 C N -2.492 116.763 119.300 -0.076 0.000 3.211 49 C HA 0.394 4.852 4.460 -0.003 0.000 0.350 49 C C -1.248 173.663 174.990 -0.132 0.000 1.413 49 C CA -1.232 57.730 59.018 -0.094 0.000 1.203 49 C CB 1.226 28.906 27.740 -0.100 0.000 1.506 49 C HN 0.138 nan 8.230 nan 0.000 0.448 50 Q N 0.579 120.298 119.800 -0.136 0.000 2.230 50 Q HA 0.730 5.068 4.340 -0.003 0.000 0.248 50 Q C -0.646 175.204 176.000 -0.250 0.000 0.915 50 Q CA -0.184 55.509 55.803 -0.183 0.000 0.900 50 Q CB 1.897 30.572 28.738 -0.104 0.000 1.229 50 Q HN 0.741 nan 8.270 nan 0.000 0.439 51 V N 0.608 120.257 119.914 -0.442 0.000 2.656 51 V HA 0.498 4.616 4.120 -0.003 0.000 0.307 51 V C -0.264 175.728 176.094 -0.170 0.000 1.051 51 V CA -1.329 60.720 62.300 -0.418 0.000 0.893 51 V CB 1.765 33.123 31.823 -0.775 0.000 0.999 51 V HN 0.892 nan 8.190 nan 0.000 0.426 52 A N 2.647 125.497 122.820 0.051 0.000 2.566 52 A HA 0.146 4.465 4.320 -0.003 0.000 0.245 52 A C 0.383 178.149 177.584 0.303 0.000 1.056 52 A CA 0.362 52.497 52.037 0.163 0.000 0.757 52 A CB -0.177 18.931 19.000 0.181 0.000 0.979 52 A HN 0.924 nan 8.150 nan 0.000 0.508 53 E N 2.839 123.177 120.200 0.229 0.000 1.993 53 E HA 0.386 4.734 4.350 -0.003 0.000 0.271 53 E C 0.595 177.185 176.600 -0.017 0.000 1.008 53 E CA -0.265 56.187 56.400 0.086 0.000 0.814 53 E CB 0.340 30.010 29.700 -0.049 0.000 1.098 53 E HN 0.798 nan 8.360 nan 0.000 0.407 54 G N 3.633 112.430 108.800 -0.005 0.000 2.432 54 G HA2 0.082 4.041 3.960 -0.003 0.000 0.257 54 G HA3 0.082 4.041 3.960 -0.003 0.000 0.257 54 G C -0.424 174.452 174.900 -0.039 0.000 1.238 54 G CA -0.276 44.828 45.100 0.008 0.000 0.838 54 G HN 0.562 nan 8.290 nan 0.000 0.547 55 D N 0.216 120.609 120.400 -0.012 0.000 2.714 55 D HA 0.205 4.843 4.640 -0.003 0.000 0.278 55 D C 1.288 177.597 176.300 0.014 0.000 1.102 55 D CA -0.821 53.172 54.000 -0.011 0.000 1.108 55 D CB 1.960 42.750 40.800 -0.017 0.000 1.444 55 D HN 0.294 nan 8.370 nan 0.000 0.568 56 K N 0.305 120.715 120.400 0.017 0.000 2.107 56 K HA -0.215 4.103 4.320 -0.003 0.000 0.211 56 K C 1.420 178.040 176.600 0.034 0.000 1.049 56 K CA 1.834 58.138 56.287 0.029 0.000 0.927 56 K CB 0.067 32.575 32.500 0.013 0.000 0.714 56 K HN 0.336 nan 8.250 nan 0.000 0.452 57 E N -0.107 120.105 120.200 0.019 0.000 2.274 57 E HA -0.133 4.216 4.350 -0.003 0.000 0.194 57 E C 1.452 178.060 176.600 0.013 0.000 0.996 57 E CA 0.934 57.343 56.400 0.015 0.000 0.840 57 E CB 0.122 29.825 29.700 0.005 0.000 0.772 57 E HN 0.430 nan 8.360 nan 0.000 0.491 58 D N 0.254 120.663 120.400 0.016 0.000 2.137 58 D HA -0.084 4.554 4.640 -0.003 0.000 0.202 58 D C 2.133 178.442 176.300 0.017 0.000 0.970 58 D CA 0.662 54.669 54.000 0.011 0.000 0.837 58 D CB 0.034 40.850 40.800 0.027 0.000 0.981 58 D HN 0.025 nan 8.370 nan 0.000 0.475 59 V N 2.268 122.204 119.914 0.038 0.000 2.332 59 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 59 V C 1.977 178.101 176.094 0.051 0.000 1.055 59 V CA 1.760 64.088 62.300 0.048 0.000 1.038 59 V CB -0.445 31.428 31.823 0.083 0.000 0.651 59 V HN 0.056 nan 8.190 nan 0.000 0.450 60 D N -0.023 120.438 120.400 0.101 0.000 2.123 60 D HA -0.177 4.461 4.640 -0.003 0.000 0.196 60 D C 2.256 178.583 176.300 0.044 0.000 0.992 60 D CA 1.345 55.433 54.000 0.147 0.000 0.833 60 D CB -0.196 40.678 40.800 0.123 0.000 0.954 60 D HN 0.453 nan 8.370 nan 0.000 0.455 61 K N 0.442 120.840 120.400 -0.003 0.000 2.097 61 K HA -0.003 4.315 4.320 -0.003 0.000 0.205 61 K C 2.117 178.678 176.600 -0.065 0.000 1.050 61 K CA 1.043 57.299 56.287 -0.051 0.000 0.938 61 K CB -0.007 32.433 32.500 -0.101 0.000 0.718 61 K HN 0.020 nan 8.250 nan 0.000 0.442 62 A N 0.844 123.632 122.820 -0.055 0.000 1.898 62 A HA -0.088 4.230 4.320 -0.003 0.000 0.216 62 A C 2.319 179.855 177.584 -0.079 0.000 1.181 62 A CA 1.170 53.171 52.037 -0.060 0.000 0.620 62 A CB -0.497 18.484 19.000 -0.032 0.000 0.819 62 A HN 0.057 nan 8.150 nan 0.000 0.442 63 V N 0.161 120.005 119.914 -0.116 0.000 2.427 63 V HA -0.239 3.879 4.120 -0.003 0.000 0.248 63 V C 2.399 178.425 176.094 -0.113 0.000 1.051 63 V CA 2.224 64.410 62.300 -0.191 0.000 1.048 63 V CB -0.648 30.887 31.823 -0.481 0.000 0.666 63 V HN 0.516 nan 8.190 nan 0.000 0.456 64 K N 0.209 120.571 120.400 -0.064 0.000 2.097 64 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 64 K C 2.283 178.871 176.600 -0.020 0.000 1.049 64 K CA 1.426 57.700 56.287 -0.022 0.000 0.933 64 K CB -0.346 32.151 32.500 -0.005 0.000 0.717 64 K HN 0.484 nan 8.250 nan 0.000 0.442 65 A N 1.273 124.069 122.820 -0.040 0.000 1.930 65 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 65 A C 2.312 179.884 177.584 -0.020 0.000 1.175 65 A CA 1.662 53.676 52.037 -0.038 0.000 0.627 65 A CB -0.516 18.443 19.000 -0.068 0.000 0.815 65 A HN 0.322 nan 8.150 nan 0.000 0.443 66 A N -0.006 122.796 122.820 -0.030 0.000 1.873 66 A HA -0.115 4.203 4.320 -0.003 0.000 0.215 66 A C 2.171 179.790 177.584 0.058 0.000 1.186 66 A CA 2.033 54.063 52.037 -0.011 0.000 0.616 66 A CB -0.461 18.508 19.000 -0.052 0.000 0.823 66 A HN 0.446 nan 8.150 nan 0.000 0.442 67 R N 0.411 120.934 120.500 0.038 0.000 2.091 67 R HA -0.084 4.254 4.340 -0.003 0.000 0.238 67 R C 2.070 178.459 176.300 0.149 0.000 1.136 67 R CA 2.125 58.283 56.100 0.097 0.000 0.959 67 R CB -0.932 29.399 30.300 0.051 0.000 0.856 67 R HN 0.397 nan 8.270 nan 0.000 0.437 68 A N 0.126 123.002 122.820 0.093 0.000 1.898 68 A HA 0.028 4.346 4.320 -0.003 0.000 0.216 68 A C 2.368 180.022 177.584 0.116 0.000 1.181 68 A CA 1.626 53.715 52.037 0.087 0.000 0.620 68 A CB -1.021 18.008 19.000 0.048 0.000 0.819 68 A HN 0.486 nan 8.150 nan 0.000 0.442 69 A N -1.822 121.072 122.820 0.124 0.000 2.019 69 A HA -0.045 4.273 4.320 -0.003 0.000 0.219 69 A C 1.843 179.595 177.584 0.281 0.000 1.164 69 A CA 1.484 53.614 52.037 0.155 0.000 0.644 69 A CB -0.577 18.471 19.000 0.080 0.000 0.805 69 A HN 0.615 nan 8.150 nan 0.000 0.449 70 F N 0.201 120.232 119.950 0.135 0.000 2.765 70 F HA 0.179 4.704 4.527 -0.003 0.000 0.302 70 F C 0.720 176.597 175.800 0.128 0.000 1.111 70 F CA -0.116 57.991 58.000 0.179 0.000 1.359 70 F CB 0.119 39.207 39.000 0.146 0.000 1.097 70 F HN 0.092 nan 8.300 nan 0.000 0.577 71 Q N 1.695 121.558 119.800 0.105 0.000 2.330 71 Q HA 0.026 4.364 4.340 -0.003 0.000 0.279 71 Q C -0.160 175.804 176.000 -0.060 0.000 1.024 71 Q CA -0.061 55.759 55.803 0.028 0.000 0.900 71 Q CB 0.660 29.432 28.738 0.056 0.000 1.221 71 Q HN 0.274 nan 8.270 nan 0.000 0.396 72 L N 1.702 122.876 121.223 -0.082 0.000 2.559 72 L HA 0.083 4.421 4.340 -0.003 0.000 0.282 72 L C 1.270 178.112 176.870 -0.047 0.000 1.232 72 L CA 2.198 56.984 54.840 -0.091 0.000 0.885 72 L CB 0.102 42.125 42.059 -0.060 0.000 1.131 72 L HN 0.921 nan 8.230 nan 0.000 0.498 73 G N 1.980 110.750 108.800 -0.050 0.000 2.176 73 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.253 73 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.253 73 G C 0.365 175.263 174.900 -0.003 0.000 0.979 73 G CA 0.440 45.526 45.100 -0.023 0.000 0.641 73 G HN 1.144 nan 8.290 nan 0.000 0.530 74 S N 0.331 116.035 115.700 0.007 0.000 2.608 74 S HA 0.559 5.027 4.470 -0.003 0.000 0.261 74 S C -0.567 174.076 174.600 0.071 0.000 1.314 74 S CA -0.273 57.958 58.200 0.052 0.000 0.992 74 S CB 1.718 64.972 63.200 0.090 0.000 0.935 74 S HN 0.009 nan 8.310 nan 0.000 0.564 75 P HA -0.102 nan 4.420 nan 0.000 0.215 75 P C 1.345 178.764 177.300 0.199 0.000 1.157 75 P CA 1.199 64.374 63.100 0.125 0.000 0.868 75 P CB -0.146 31.638 31.700 0.140 0.000 0.788 76 W N 0.426 121.750 121.300 0.040 0.000 2.358 76 W HA -0.161 4.497 4.660 -0.003 0.000 0.303 76 W C 1.791 178.329 176.519 0.032 0.000 1.208 76 W CA 0.857 58.242 57.345 0.067 0.000 1.274 76 W CB -0.157 29.370 29.460 0.111 0.000 1.138 76 W HN -0.156 nan 8.180 nan 0.000 0.515 77 R N 0.304 120.798 120.500 -0.010 0.000 2.115 77 R HA -0.055 4.283 4.340 -0.003 0.000 0.226 77 R C 2.065 178.271 176.300 -0.157 0.000 1.100 77 R CA 0.966 56.952 56.100 -0.189 0.000 0.980 77 R CB -0.688 29.493 30.300 -0.199 0.000 0.875 77 R HN 0.314 nan 8.270 nan 0.000 0.445 78 R N -0.133 120.318 120.500 -0.083 0.000 2.240 78 R HA 0.151 4.489 4.340 -0.003 0.000 0.203 78 R C 1.105 177.357 176.300 -0.079 0.000 1.011 78 R CA -0.130 55.928 56.100 -0.069 0.000 1.007 78 R CB 0.012 30.291 30.300 -0.036 0.000 0.911 78 R HN 0.109 nan 8.270 nan 0.000 0.468 79 M N 2.177 121.720 119.600 -0.095 0.000 2.239 79 M HA -0.023 4.455 4.480 -0.003 0.000 0.348 79 M C -0.759 175.483 176.300 -0.097 0.000 1.239 79 M CA 0.180 55.429 55.300 -0.084 0.000 1.114 79 M CB 0.599 33.170 32.600 -0.048 0.000 1.641 79 M HN -0.077 nan 8.290 nan 0.000 0.453 80 D N 4.235 124.604 120.400 -0.052 0.000 2.533 80 D HA 0.028 4.666 4.640 -0.003 0.000 0.236 80 D C 0.903 177.192 176.300 -0.018 0.000 1.137 80 D CA 0.531 54.516 54.000 -0.025 0.000 0.867 80 D CB 0.959 41.760 40.800 0.002 0.000 1.170 80 D HN 0.783 nan 8.370 nan 0.000 0.474 81 A N 2.850 125.651 122.820 -0.031 0.000 1.917 81 A HA -0.255 4.063 4.320 -0.003 0.000 0.219 81 A C 2.163 179.752 177.584 0.009 0.000 1.182 81 A CA 2.350 54.371 52.037 -0.027 0.000 0.633 81 A CB -0.645 18.357 19.000 0.002 0.000 0.819 81 A HN 0.621 nan 8.150 nan 0.000 0.448 82 S N -1.226 114.490 115.700 0.028 0.000 2.419 82 S HA -0.267 4.201 4.470 -0.003 0.000 0.235 82 S C 1.837 176.467 174.600 0.049 0.000 1.019 82 S CA 1.707 59.928 58.200 0.035 0.000 0.982 82 S CB -0.685 62.537 63.200 0.037 0.000 0.789 82 S HN 0.757 nan 8.310 nan 0.000 0.490 83 H N 1.610 120.661 119.070 -0.033 0.000 2.403 83 H HA 0.242 4.797 4.556 -0.003 0.000 0.298 83 H C 2.319 177.628 175.328 -0.031 0.000 1.059 83 H CA 1.342 57.369 56.048 -0.034 0.000 1.363 83 H CB -0.080 29.658 29.762 -0.040 0.000 1.410 83 H HN 0.332 nan 8.280 nan 0.000 0.528 84 R N -0.540 119.949 120.500 -0.019 0.000 2.117 84 R HA -0.113 4.225 4.340 -0.003 0.000 0.243 84 R C 2.460 178.774 176.300 0.023 0.000 1.143 84 R CA 1.104 57.202 56.100 -0.003 0.000 0.968 84 R CB -0.544 29.723 30.300 -0.055 0.000 0.863 84 R HN 0.436 nan 8.270 nan 0.000 0.444 85 G N 1.232 110.035 108.800 0.004 0.000 2.404 85 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.215 85 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.215 85 G C 1.405 176.283 174.900 -0.035 0.000 1.174 85 G CA 0.196 45.306 45.100 0.018 0.000 0.780 85 G HN 0.138 nan 8.290 nan 0.000 0.537 86 R N 0.244 120.669 120.500 -0.124 0.000 2.103 86 R HA 0.006 4.344 4.340 -0.003 0.000 0.242 86 R C 2.630 178.807 176.300 -0.204 0.000 1.142 86 R CA 0.734 56.731 56.100 -0.171 0.000 0.960 86 R CB -1.100 29.040 30.300 -0.267 0.000 0.858 86 R HN 0.400 nan 8.270 nan 0.000 0.439 87 L N 0.399 121.425 121.223 -0.328 0.000 2.056 87 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 87 L C 2.558 179.389 176.870 -0.064 0.000 1.078 87 L CA 0.975 55.579 54.840 -0.393 0.000 0.749 87 L CB -0.425 41.145 42.059 -0.816 0.000 0.901 87 L HN 0.120 nan 8.230 nan 0.000 0.433 88 L N -0.366 120.930 121.223 0.123 0.000 2.083 88 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 88 L C 2.386 179.353 176.870 0.161 0.000 1.083 88 L CA 0.981 55.982 54.840 0.269 0.000 0.752 88 L CB -0.505 41.708 42.059 0.257 0.000 0.899 88 L HN 0.361 nan 8.230 nan 0.000 0.433 89 N N -0.070 118.679 118.700 0.082 0.000 2.166 89 N HA -0.209 4.529 4.740 -0.003 0.000 0.186 89 N C 1.934 177.477 175.510 0.055 0.000 1.019 89 N CA 1.032 54.117 53.050 0.058 0.000 0.856 89 N CB -0.210 38.291 38.487 0.023 0.000 0.993 89 N HN 0.159 nan 8.380 nan 0.000 0.426 90 R N 1.102 121.623 120.500 0.035 0.000 2.081 90 R HA -0.017 4.321 4.340 -0.003 0.000 0.235 90 R C 2.056 178.407 176.300 0.085 0.000 1.131 90 R CA 0.770 56.893 56.100 0.038 0.000 0.960 90 R CB -0.923 29.375 30.300 -0.003 0.000 0.856 90 R HN 0.168 nan 8.270 nan 0.000 0.436 91 L N 0.309 121.620 121.223 0.147 0.000 2.042 91 L HA -0.032 4.306 4.340 -0.003 0.000 0.210 91 L C 2.098 179.035 176.870 0.113 0.000 1.076 91 L CA 2.280 57.219 54.840 0.164 0.000 0.749 91 L CB -1.080 41.124 42.059 0.241 0.000 0.893 91 L HN 0.276 nan 8.230 nan 0.000 0.432 92 A N -0.753 122.133 122.820 0.110 0.000 1.883 92 A HA -0.246 4.072 4.320 -0.003 0.000 0.217 92 A C 2.015 179.643 177.584 0.074 0.000 1.186 92 A CA 2.006 54.098 52.037 0.091 0.000 0.624 92 A CB -0.926 18.129 19.000 0.091 0.000 0.822 92 A HN 0.547 nan 8.150 nan 0.000 0.444 93 D N -0.036 120.405 120.400 0.067 0.000 2.144 93 D HA -0.103 4.535 4.640 -0.003 0.000 0.199 93 D C 1.940 178.277 176.300 0.063 0.000 0.984 93 D CA 1.003 55.038 54.000 0.058 0.000 0.834 93 D CB -0.324 40.504 40.800 0.047 0.000 0.955 93 D HN 0.475 nan 8.370 nan 0.000 0.465 94 L N 0.308 121.571 121.223 0.068 0.000 2.056 94 L HA -0.081 4.257 4.340 -0.003 0.000 0.207 94 L C 2.497 179.424 176.870 0.095 0.000 1.078 94 L CA 0.622 55.504 54.840 0.070 0.000 0.749 94 L CB -0.253 41.840 42.059 0.056 0.000 0.901 94 L HN 0.008 nan 8.230 nan 0.000 0.433 95 I N -0.144 120.484 120.570 0.097 0.000 2.286 95 I HA -0.293 3.875 4.170 -0.003 0.000 0.248 95 I C 2.588 178.763 176.117 0.098 0.000 1.115 95 I CA 1.351 62.721 61.300 0.116 0.000 1.392 95 I CB -0.216 37.842 38.000 0.095 0.000 1.065 95 I HN 0.336 nan 8.210 nan 0.000 0.418 96 E N 1.312 121.555 120.200 0.072 0.000 2.072 96 E HA -0.270 4.079 4.350 -0.003 0.000 0.191 96 E C 2.396 179.041 176.600 0.076 0.000 0.985 96 E CA 1.010 57.442 56.400 0.053 0.000 0.801 96 E CB -0.048 29.678 29.700 0.044 0.000 0.750 96 E HN 0.242 nan 8.360 nan 0.000 0.452 97 R N 0.326 120.876 120.500 0.083 0.000 2.103 97 R HA -0.156 4.182 4.340 -0.003 0.000 0.242 97 R C 0.298 176.667 176.300 0.116 0.000 1.142 97 R CA 1.902 58.055 56.100 0.088 0.000 0.960 97 R CB -0.059 30.285 30.300 0.073 0.000 0.858 97 R HN 0.149 nan 8.270 nan 0.000 0.439 98 D N -0.320 120.169 120.400 0.148 0.000 2.587 98 D HA 0.035 4.673 4.640 -0.003 0.000 0.233 98 D C 0.956 177.392 176.300 0.226 0.000 1.213 98 D CA -0.040 54.082 54.000 0.204 0.000 0.827 98 D CB 0.344 41.317 40.800 0.288 0.000 1.006 98 D HN 0.267 nan 8.370 nan 0.000 0.490 99 R N 0.250 120.851 120.500 0.167 0.000 2.073 99 R HA -0.110 4.228 4.340 -0.003 0.000 0.234 99 R C 1.421 177.852 176.300 0.219 0.000 1.134 99 R CA 1.475 57.640 56.100 0.110 0.000 0.952 99 R CB -0.012 30.279 30.300 -0.015 0.000 0.850 99 R HN -0.041 nan 8.270 nan 0.000 0.433 100 T N 0.155 114.923 114.554 0.357 0.000 2.746 100 T HA -0.211 4.137 4.350 -0.003 0.000 0.267 100 T C 1.389 176.320 174.700 0.384 0.000 1.039 100 T CA 1.607 63.993 62.100 0.477 0.000 1.142 100 T CB -0.517 68.580 68.868 0.382 0.000 0.866 100 T HN 0.411 nan 8.240 nan 0.000 0.444 101 Y N 1.552 121.952 120.300 0.167 0.000 2.181 101 Y HA -0.052 4.496 4.550 -0.003 0.000 0.288 101 Y C 1.997 177.936 175.900 0.064 0.000 1.146 101 Y CA 1.097 59.242 58.100 0.076 0.000 1.164 101 Y CB -0.506 37.931 38.460 -0.038 0.000 0.982 101 Y HN 0.113 nan 8.280 nan 0.000 0.515 102 L N -0.358 120.858 121.223 -0.011 0.000 2.093 102 L HA -0.149 4.190 4.340 -0.003 0.000 0.208 102 L C 2.775 179.626 176.870 -0.030 0.000 1.085 102 L CA 1.039 55.823 54.840 -0.094 0.000 0.755 102 L CB -0.820 41.288 42.059 0.082 0.000 0.904 102 L HN 0.360 nan 8.230 nan 0.000 0.435 103 A N -0.076 122.800 122.820 0.094 0.000 1.902 103 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 103 A C 2.496 180.237 177.584 0.261 0.000 1.181 103 A CA 1.779 53.898 52.037 0.137 0.000 0.623 103 A CB -0.704 18.385 19.000 0.148 0.000 0.818 103 A HN 0.411 nan 8.150 nan 0.000 0.443 104 A N -0.625 122.411 122.820 0.360 0.000 1.873 104 A HA -0.018 4.300 4.320 -0.003 0.000 0.215 104 A C 2.130 179.800 177.584 0.143 0.000 1.186 104 A CA 1.702 53.959 52.037 0.366 0.000 0.616 104 A CB -0.652 18.470 19.000 0.203 0.000 0.823 104 A HN 0.626 nan 8.150 nan 0.000 0.442 105 L N -0.088 121.058 121.223 -0.128 0.000 2.046 105 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 105 L C 2.275 179.109 176.870 -0.059 0.000 1.077 105 L CA 2.683 57.411 54.840 -0.186 0.000 0.747 105 L CB -0.619 41.167 42.059 -0.455 0.000 0.896 105 L HN 0.535 nan 8.230 nan 0.000 0.432 106 E N -1.132 119.045 120.200 -0.038 0.000 2.058 106 E HA -0.205 4.143 4.350 -0.003 0.000 0.194 106 E C 2.042 178.624 176.600 -0.030 0.000 0.997 106 E CA 2.082 58.471 56.400 -0.017 0.000 0.801 106 E CB -0.350 29.344 29.700 -0.009 0.000 0.746 106 E HN 0.480 nan 8.360 nan 0.000 0.450 107 T N 0.651 115.183 114.554 -0.036 0.000 2.746 107 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 107 T C 1.732 176.358 174.700 -0.124 0.000 1.039 107 T CA 1.240 63.251 62.100 -0.149 0.000 1.142 107 T CB -0.362 68.310 68.868 -0.327 0.000 0.866 107 T HN 0.112 nan 8.240 nan 0.000 0.444 108 L N 1.037 122.275 121.223 0.025 0.000 2.046 108 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 108 L C 2.040 178.924 176.870 0.024 0.000 1.077 108 L CA 1.806 56.706 54.840 0.101 0.000 0.747 108 L CB -0.319 41.833 42.059 0.155 0.000 0.896 108 L HN 0.087 nan 8.230 nan 0.000 0.432 109 D N -1.766 118.636 120.400 0.004 0.000 2.271 109 D HA -0.122 4.516 4.640 -0.003 0.000 0.206 109 D C 1.842 178.135 176.300 -0.012 0.000 0.967 109 D CA 0.613 54.614 54.000 0.003 0.000 0.867 109 D CB 0.107 40.917 40.800 0.017 0.000 0.960 109 D HN 0.384 nan 8.370 nan 0.000 0.509 110 N N -0.835 117.845 118.700 -0.032 0.000 2.510 110 N HA 0.012 4.750 4.740 -0.003 0.000 0.186 110 N C 1.349 176.802 175.510 -0.094 0.000 1.051 110 N CA 1.554 54.577 53.050 -0.045 0.000 0.877 110 N CB 1.020 39.486 38.487 -0.034 0.000 1.183 110 N HN 0.218 nan 8.380 nan 0.000 0.443 111 G N 1.404 110.131 108.800 -0.121 0.000 2.253 111 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.209 111 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.209 111 G C -0.130 174.666 174.900 -0.173 0.000 0.997 111 G CA 0.305 45.311 45.100 -0.158 0.000 0.640 111 G HN 0.663 nan 8.290 nan 0.000 0.496 112 K N 1.099 121.392 120.400 -0.178 0.000 2.355 112 K HA 0.495 4.813 4.320 -0.003 0.000 0.270 112 K C -2.709 173.785 176.600 -0.177 0.000 1.003 112 K CA -1.371 54.800 56.287 -0.194 0.000 0.957 112 K CB 0.649 33.011 32.500 -0.231 0.000 0.939 112 K HN 0.054 nan 8.250 nan 0.000 0.482 113 P HA -0.117 nan 4.420 nan 0.000 0.264 113 P C -0.290 176.967 177.300 -0.071 0.000 1.193 113 P CA 0.002 63.043 63.100 -0.099 0.000 0.763 113 P CB 0.122 31.796 31.700 -0.043 0.000 0.810 114 Y N 4.690 124.864 120.300 -0.211 0.000 2.193 114 Y HA -0.257 4.291 4.550 -0.003 0.000 0.285 114 Y C 1.762 177.682 175.900 0.032 0.000 1.166 114 Y CA 1.733 59.765 58.100 -0.113 0.000 1.181 114 Y CB -0.748 37.668 38.460 -0.073 0.000 0.976 114 Y HN 0.084 nan 8.280 nan 0.000 0.520 115 V N 0.406 120.296 119.914 -0.039 0.000 2.343 115 V HA -0.322 3.796 4.120 -0.003 0.000 0.247 115 V C 2.344 178.420 176.094 -0.030 0.000 1.051 115 V CA 1.822 64.079 62.300 -0.073 0.000 1.036 115 V CB -0.604 31.243 31.823 0.039 0.000 0.654 115 V HN 0.444 nan 8.190 nan 0.000 0.451 116 I N -0.195 120.375 120.570 0.001 0.000 2.252 116 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 116 I C 2.590 178.726 176.117 0.032 0.000 1.102 116 I CA 1.367 62.700 61.300 0.056 0.000 1.385 116 I CB -1.472 36.554 38.000 0.044 0.000 1.064 116 I HN 0.267 nan 8.210 nan 0.000 0.414 117 S N 0.273 115.951 115.700 -0.038 0.000 2.374 117 S HA -0.251 4.217 4.470 -0.003 0.000 0.227 117 S C 2.055 176.626 174.600 -0.050 0.000 1.037 117 S CA 1.538 59.715 58.200 -0.038 0.000 1.024 117 S CB -0.540 62.630 63.200 -0.050 0.000 0.861 117 S HN 0.468 nan 8.310 nan 0.000 0.456 118 Y N 1.327 121.467 120.300 -0.266 0.000 2.184 118 Y HA 0.066 4.614 4.550 -0.003 0.000 0.290 118 Y C 1.909 177.746 175.900 -0.105 0.000 1.129 118 Y CA 1.306 59.253 58.100 -0.255 0.000 1.144 118 Y CB -0.092 38.065 38.460 -0.505 0.000 0.995 118 Y HN 0.127 nan 8.280 nan 0.000 0.513 119 L N -1.645 119.645 121.223 0.110 0.000 2.249 119 L HA -0.046 4.292 4.340 -0.003 0.000 0.207 119 L C 1.697 178.603 176.870 0.060 0.000 1.090 119 L CA 0.297 55.201 54.840 0.106 0.000 0.802 119 L CB -0.117 42.029 42.059 0.145 0.000 0.947 119 L HN 0.120 nan 8.230 nan 0.000 0.453 120 V N -0.755 119.210 119.914 0.085 0.000 2.695 120 V HA -0.067 4.051 4.120 -0.003 0.000 0.230 120 V C 1.695 177.835 176.094 0.077 0.000 1.110 120 V CA 1.042 63.413 62.300 0.118 0.000 1.159 120 V CB -0.348 31.627 31.823 0.253 0.000 0.875 120 V HN 0.190 nan 8.190 nan 0.000 0.502 121 D N 0.739 121.197 120.400 0.096 0.000 2.106 121 D HA -0.184 4.454 4.640 -0.003 0.000 0.191 121 D C 2.078 178.381 176.300 0.006 0.000 0.997 121 D CA 1.335 55.376 54.000 0.067 0.000 0.834 121 D CB -0.228 40.623 40.800 0.085 0.000 0.956 121 D HN 0.100 nan 8.370 nan 0.000 0.448 122 L N 0.554 121.752 121.223 -0.040 0.000 2.093 122 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 122 L C 1.956 178.783 176.870 -0.072 0.000 1.085 122 L CA 1.548 56.340 54.840 -0.081 0.000 0.755 122 L CB -0.907 41.039 42.059 -0.189 0.000 0.904 122 L HN 0.076 nan 8.230 nan 0.000 0.435 123 D N -0.221 120.134 120.400 -0.076 0.000 2.104 123 D HA -0.221 4.417 4.640 -0.003 0.000 0.194 123 D C 2.362 178.672 176.300 0.017 0.000 0.994 123 D CA 1.405 55.385 54.000 -0.034 0.000 0.830 123 D CB 0.062 40.852 40.800 -0.017 0.000 0.959 123 D HN 0.161 nan 8.370 nan 0.000 0.452 124 M N -0.588 119.030 119.600 0.031 0.000 2.159 124 M HA -0.131 4.347 4.480 -0.003 0.000 0.263 124 M C 2.237 178.595 176.300 0.096 0.000 1.063 124 M CA 0.673 56.013 55.300 0.066 0.000 1.110 124 M CB -0.051 32.575 32.600 0.045 0.000 1.374 124 M HN -0.027 nan 8.290 nan 0.000 0.411 125 V N 0.872 120.823 119.914 0.061 0.000 2.343 125 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 125 V C 2.276 178.431 176.094 0.102 0.000 1.051 125 V CA 1.615 63.964 62.300 0.081 0.000 1.036 125 V CB -0.569 31.281 31.823 0.045 0.000 0.654 125 V HN 0.458 nan 8.190 nan 0.000 0.451 126 L N -0.632 120.633 121.223 0.070 0.000 2.056 126 L HA -0.186 4.152 4.340 -0.003 0.000 0.207 126 L C 2.571 179.502 176.870 0.101 0.000 1.078 126 L CA 1.707 56.591 54.840 0.074 0.000 0.749 126 L CB -0.617 41.465 42.059 0.039 0.000 0.901 126 L HN 0.263 nan 8.230 nan 0.000 0.433 127 K N -0.848 119.611 120.400 0.098 0.000 2.097 127 K HA -0.191 4.128 4.320 -0.003 0.000 0.205 127 K C 2.296 178.995 176.600 0.165 0.000 1.050 127 K CA 1.496 57.849 56.287 0.110 0.000 0.938 127 K CB -0.413 32.134 32.500 0.079 0.000 0.718 127 K HN 0.379 nan 8.250 nan 0.000 0.442 128 C N 1.175 120.597 119.300 0.204 0.000 2.462 128 C HA -0.038 4.420 4.460 -0.003 0.000 0.278 128 C C 2.428 177.648 174.990 0.384 0.000 1.253 128 C CA 0.548 59.751 59.018 0.308 0.000 1.713 128 C CB -0.897 27.077 27.740 0.390 0.000 2.049 128 C HN 0.396 nan 8.230 nan 0.000 0.477 129 L N 0.231 121.625 121.223 0.285 0.000 2.046 129 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 129 L C 2.991 180.005 176.870 0.239 0.000 1.077 129 L CA 1.710 56.707 54.840 0.262 0.000 0.747 129 L CB -0.680 41.488 42.059 0.182 0.000 0.896 129 L HN 0.346 nan 8.230 nan 0.000 0.432 130 R N -1.376 119.237 120.500 0.188 0.000 2.090 130 R HA -0.185 4.153 4.340 -0.003 0.000 0.228 130 R C 2.271 178.645 176.300 0.123 0.000 1.110 130 R CA 1.377 57.558 56.100 0.134 0.000 0.973 130 R CB -0.425 29.936 30.300 0.101 0.000 0.869 130 R HN 0.246 nan 8.270 nan 0.000 0.440 131 Y N 0.173 120.483 120.300 0.017 0.000 2.097 131 Y HA -0.304 4.245 4.550 -0.003 0.000 0.282 131 Y C 1.682 177.533 175.900 -0.082 0.000 1.152 131 Y CA 1.630 59.677 58.100 -0.090 0.000 1.136 131 Y CB -0.488 37.873 38.460 -0.165 0.000 0.975 131 Y HN 0.027 nan 8.280 nan 0.000 0.498 132 Y N -0.293 120.115 120.300 0.180 0.000 2.352 132 Y HA -0.161 4.387 4.550 -0.003 0.000 0.292 132 Y C 2.621 178.569 175.900 0.081 0.000 1.136 132 Y CA 0.826 59.010 58.100 0.141 0.000 1.227 132 Y CB -0.628 37.953 38.460 0.202 0.000 0.991 132 Y HN 0.285 nan 8.280 nan 0.000 0.545 133 A N 0.234 123.169 122.820 0.191 0.000 1.948 133 A HA -0.217 4.101 4.320 -0.003 0.000 0.220 133 A C 2.515 180.115 177.584 0.027 0.000 1.177 133 A CA 1.909 54.016 52.037 0.116 0.000 0.636 133 A CB -1.483 17.568 19.000 0.086 0.000 0.815 133 A HN 0.484 nan 8.150 nan 0.000 0.449 134 G N -2.567 106.176 108.800 -0.095 0.000 2.471 134 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.219 134 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.219 134 G C 1.295 176.033 174.900 -0.269 0.000 1.125 134 G CA 0.685 45.644 45.100 -0.235 0.000 0.775 134 G HN 0.695 nan 8.290 nan 0.000 0.548 135 W N 0.452 121.647 121.300 -0.176 0.000 2.905 135 W HA 0.358 5.016 4.660 -0.003 0.000 0.251 135 W C 2.649 179.148 176.519 -0.034 0.000 1.305 135 W CA 0.059 57.325 57.345 -0.131 0.000 1.465 135 W CB 0.407 29.789 29.460 -0.130 0.000 1.122 135 W HN 0.237 nan 8.180 nan 0.000 0.659 136 A N 0.900 123.845 122.820 0.208 0.000 1.940 136 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 136 A C 1.344 179.001 177.584 0.122 0.000 1.176 136 A CA 2.213 54.343 52.037 0.155 0.000 0.631 136 A CB -0.651 18.410 19.000 0.103 0.000 0.814 136 A HN 0.337 nan 8.150 nan 0.000 0.446 137 D N -2.281 118.171 120.400 0.087 0.000 2.593 137 D HA 0.195 4.833 4.640 -0.003 0.000 0.241 137 D C 0.523 176.839 176.300 0.027 0.000 1.257 137 D CA -0.040 53.994 54.000 0.057 0.000 0.828 137 D CB 0.025 40.846 40.800 0.035 0.000 1.049 137 D HN 0.417 nan 8.370 nan 0.000 0.490 138 K N -0.669 119.762 120.400 0.050 0.000 2.477 138 K HA 0.059 4.377 4.320 -0.003 0.000 0.208 138 K C -0.504 176.008 176.600 -0.146 0.000 1.117 138 K CA -0.482 55.736 56.287 -0.116 0.000 1.039 138 K CB 0.876 33.313 32.500 -0.104 0.000 0.937 138 K HN -0.030 nan 8.250 nan 0.000 0.570 139 Y N 2.873 123.142 120.300 -0.052 0.000 2.691 139 Y HA 0.154 4.702 4.550 -0.003 0.000 0.338 139 Y C -0.491 175.328 175.900 -0.134 0.000 1.148 139 Y CA -1.260 56.818 58.100 -0.037 0.000 1.430 139 Y CB -0.840 37.636 38.460 0.028 0.000 1.303 139 Y HN 0.070 nan 8.280 nan 0.000 0.499 140 H N 1.533 120.547 119.070 -0.094 0.000 2.629 140 H HA 0.437 4.991 4.556 -0.003 0.000 0.357 140 H C 0.899 175.817 175.328 -0.684 0.000 1.121 140 H CA 0.217 56.114 56.048 -0.253 0.000 1.406 140 H CB 0.908 30.601 29.762 -0.115 0.000 1.456 140 H HN 0.748 nan 8.280 nan 0.000 0.579 141 G N 0.931 109.445 108.800 -0.476 0.000 2.510 141 G HA2 0.406 4.364 3.960 -0.003 0.000 0.280 141 G HA3 0.406 4.364 3.960 -0.003 0.000 0.280 141 G C -0.725 174.040 174.900 -0.225 0.000 1.386 141 G CA -0.803 43.941 45.100 -0.593 0.000 1.047 141 G HN 0.539 nan 8.290 nan 0.000 0.527 142 K N -0.597 119.745 120.400 -0.097 0.000 2.385 142 K HA 0.509 4.827 4.320 -0.003 0.000 0.248 142 K C -0.842 175.794 176.600 0.059 0.000 0.955 142 K CA -0.658 55.618 56.287 -0.018 0.000 0.816 142 K CB 2.149 34.645 32.500 -0.007 0.000 1.250 142 K HN 0.603 nan 8.250 nan 0.000 0.434 143 T N -0.610 113.990 114.554 0.077 0.000 2.767 143 T HA 0.584 4.932 4.350 -0.003 0.000 0.284 143 T C 0.039 174.812 174.700 0.121 0.000 0.973 143 T CA -0.717 61.477 62.100 0.157 0.000 0.996 143 T CB 0.124 69.126 68.868 0.224 0.000 0.927 143 T HN 0.378 nan 8.240 nan 0.000 0.456 144 I N 4.538 125.179 120.570 0.119 0.000 2.406 144 I HA 0.332 4.500 4.170 -0.003 0.000 0.290 144 I C -2.193 173.984 176.117 0.100 0.000 0.999 144 I CA -2.954 58.393 61.300 0.077 0.000 1.124 144 I CB 2.407 40.425 38.000 0.031 0.000 1.289 144 I HN 0.437 nan 8.210 nan 0.000 0.441 145 P HA 0.187 nan 4.420 nan 0.000 0.231 145 P C 0.013 177.362 177.300 0.082 0.000 1.756 145 P CA 0.081 63.233 63.100 0.087 0.000 0.990 145 P CB -0.249 31.488 31.700 0.061 0.000 1.973 146 I N 0.599 121.228 120.570 0.098 0.000 2.696 146 I HA 0.056 4.224 4.170 -0.003 0.000 0.284 146 I C 0.271 176.465 176.117 0.128 0.000 1.129 146 I CA -0.320 61.032 61.300 0.087 0.000 1.410 146 I CB 0.673 38.709 38.000 0.060 0.000 1.399 146 I HN -0.016 nan 8.210 nan 0.000 0.579 147 D N 5.146 125.610 120.400 0.106 0.000 2.449 147 D HA 0.384 5.022 4.640 -0.003 0.000 0.236 147 D C 0.373 176.823 176.300 0.249 0.000 1.149 147 D CA 1.471 55.548 54.000 0.129 0.000 0.878 147 D CB 0.633 41.487 40.800 0.091 0.000 1.198 147 D HN 0.942 nan 8.370 nan 0.000 0.446 148 G N 1.985 110.904 108.800 0.199 0.000 2.757 148 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.638 148 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.638 148 G C -0.744 174.151 174.900 -0.008 0.000 1.344 148 G CA -0.768 44.444 45.100 0.187 0.000 0.855 148 G HN 0.491 nan 8.290 nan 0.000 0.537 149 D N 0.966 121.104 120.400 -0.437 0.000 2.688 149 D HA 0.474 5.112 4.640 -0.003 0.000 0.228 149 D C -0.084 175.761 176.300 -0.758 0.000 1.116 149 D CA 0.938 54.650 54.000 -0.480 0.000 1.023 149 D CB -0.543 40.016 40.800 -0.401 0.000 1.100 149 D HN 0.284 nan 8.370 nan 0.000 0.487 150 F N 0.311 120.306 119.950 0.075 0.000 2.599 150 F HA 0.376 4.901 4.527 -0.003 0.000 0.311 150 F C -0.316 175.600 175.800 0.193 0.000 1.076 150 F CA -1.484 56.579 58.000 0.105 0.000 0.937 150 F CB 1.572 40.606 39.000 0.058 0.000 1.282 150 F HN -0.151 nan 8.300 nan 0.000 0.460 151 F N 2.197 122.292 119.950 0.242 0.000 2.361 151 F HA 0.647 5.172 4.527 -0.003 0.000 0.364 151 F C -0.457 175.473 175.800 0.216 0.000 1.117 151 F CA -1.009 57.106 58.000 0.192 0.000 1.071 151 F CB 0.981 40.078 39.000 0.162 0.000 1.188 151 F HN 0.278 nan 8.300 nan 0.000 0.464 152 S N 6.767 122.460 115.700 -0.010 0.000 2.482 152 S HA 0.806 5.274 4.470 -0.003 0.000 0.303 152 S C -1.347 173.134 174.600 -0.199 0.000 1.091 152 S CA -0.270 57.810 58.200 -0.200 0.000 1.057 152 S CB 0.658 63.809 63.200 -0.080 0.000 1.031 152 S HN 0.701 nan 8.310 nan 0.000 0.485 153 Y N 0.009 120.078 120.300 -0.384 0.000 2.670 153 Y HA 0.760 5.308 4.550 -0.002 0.000 0.334 153 Y C -0.608 175.193 175.900 -0.165 0.000 1.185 153 Y CA -1.068 56.874 58.100 -0.263 0.000 1.053 153 Y CB 0.852 39.113 38.460 -0.332 0.000 1.298 153 Y HN 0.555 nan 8.280 nan 0.000 0.459 154 T N -0.419 114.165 114.554 0.051 0.000 2.887 154 T HA 0.728 5.076 4.350 -0.003 0.000 0.288 154 T C -0.903 173.861 174.700 0.107 0.000 1.021 154 T CA -1.091 61.014 62.100 0.008 0.000 1.000 154 T CB 1.812 70.700 68.868 0.033 0.000 1.034 154 T HN 0.818 nan 8.240 nan 0.000 0.467 155 R N 1.041 121.599 120.500 0.096 0.000 2.460 155 R HA 0.349 4.687 4.340 -0.003 0.000 0.303 155 R C -0.314 176.106 176.300 0.200 0.000 0.968 155 R CA -0.729 55.445 56.100 0.123 0.000 0.889 155 R CB 1.053 31.420 30.300 0.111 0.000 1.123 155 R HN 0.728 nan 8.270 nan 0.000 0.455 156 H N 2.314 121.383 119.070 -0.003 0.000 2.818 156 H HA 0.110 4.664 4.556 -0.003 0.000 0.269 156 H C -0.329 175.036 175.328 0.062 0.000 1.277 156 H CA -0.329 55.715 56.048 -0.006 0.000 1.290 156 H CB 0.714 30.410 29.762 -0.110 0.000 1.479 156 H HN 0.390 nan 8.280 nan 0.000 0.507 157 E N 3.647 123.943 120.200 0.160 0.000 2.283 157 E HA 0.194 4.542 4.350 -0.003 0.000 0.267 157 E C -2.389 174.318 176.600 0.180 0.000 1.045 157 E CA -2.198 54.292 56.400 0.149 0.000 0.884 157 E CB 0.853 30.626 29.700 0.122 0.000 1.106 157 E HN 0.372 nan 8.360 nan 0.000 0.408 158 P HA -0.051 nan 4.420 nan 0.000 0.271 158 P C 0.640 178.087 177.300 0.245 0.000 1.218 158 P CA 0.007 63.285 63.100 0.296 0.000 0.780 158 P CB 0.657 32.654 31.700 0.495 0.000 0.901 159 V N 1.571 121.569 119.914 0.141 0.000 2.407 159 V HA -0.045 4.073 4.120 -0.003 0.000 0.248 159 V C 1.524 177.572 176.094 -0.076 0.000 1.055 159 V CA 2.674 64.999 62.300 0.042 0.000 1.049 159 V CB -1.528 30.300 31.823 0.008 0.000 0.662 159 V HN 1.049 nan 8.190 nan 0.000 0.455 160 G N -1.175 107.448 108.800 -0.295 0.000 2.254 160 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.193 160 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.193 160 G C -0.569 173.905 174.900 -0.709 0.000 1.233 160 G CA -0.283 44.227 45.100 -0.984 0.000 1.290 160 G HN 0.242 nan 8.290 nan 0.000 0.517 161 V N 1.238 120.868 119.914 -0.473 0.000 2.405 161 V HA 0.399 4.517 4.120 -0.003 0.000 0.264 161 V C 0.408 176.425 176.094 -0.127 0.000 1.048 161 V CA -0.166 61.983 62.300 -0.251 0.000 0.966 161 V CB 0.249 31.959 31.823 -0.187 0.000 1.015 161 V HN 0.799 nan 8.190 nan 0.000 0.477 162 C N 4.923 124.189 119.300 -0.055 0.000 2.273 162 C HA 0.677 5.135 4.460 -0.003 0.000 0.328 162 C C 1.082 176.092 174.990 0.033 0.000 1.275 162 C CA -0.943 58.095 59.018 0.033 0.000 1.704 162 C CB 0.256 28.102 27.740 0.177 0.000 2.326 162 C HN 0.998 nan 8.230 nan 0.000 0.517 163 G N 3.104 111.924 108.800 0.034 0.000 2.339 163 G HA2 0.525 4.483 3.960 -0.003 0.000 0.287 163 G HA3 0.525 4.483 3.960 -0.003 0.000 0.287 163 G C -0.806 174.147 174.900 0.089 0.000 1.163 163 G CA -0.129 44.998 45.100 0.045 0.000 0.872 163 G HN 0.816 nan 8.290 nan 0.000 0.464 164 Q N 1.448 121.302 119.800 0.089 0.000 2.292 164 Q HA 0.444 4.782 4.340 -0.003 0.000 0.270 164 Q C -0.970 175.091 176.000 0.102 0.000 1.024 164 Q CA -0.465 55.402 55.803 0.108 0.000 0.768 164 Q CB 2.829 31.622 28.738 0.092 0.000 1.250 164 Q HN 0.520 nan 8.270 nan 0.000 0.447 165 I N 4.655 125.300 120.570 0.125 0.000 2.382 165 I HA 0.446 4.614 4.170 -0.003 0.000 0.285 165 I C -0.298 175.803 176.117 -0.026 0.000 1.007 165 I CA -0.748 60.624 61.300 0.119 0.000 1.142 165 I CB 1.039 39.225 38.000 0.310 0.000 1.289 165 I HN 0.534 nan 8.210 nan 0.000 0.453 166 I N 4.960 125.514 120.570 -0.027 0.000 2.603 166 I HA 0.757 4.925 4.170 -0.003 0.000 0.300 166 I C -2.681 173.378 176.117 -0.097 0.000 1.017 166 I CA -2.248 58.998 61.300 -0.089 0.000 1.098 166 I CB 1.797 39.776 38.000 -0.034 0.000 1.279 166 I HN 0.192 nan 8.210 nan 0.000 0.437 167 P HA 0.191 nan 4.420 nan 0.000 0.302 167 P C -0.047 177.178 177.300 -0.125 0.000 1.307 167 P CA -0.282 62.666 63.100 -0.252 0.000 0.754 167 P CB 0.266 31.689 31.700 -0.462 0.000 1.298 168 W N -0.180 121.117 121.300 -0.005 0.000 3.107 168 W HA 0.087 4.745 4.660 -0.003 0.000 0.293 168 W C 0.772 177.250 176.519 -0.068 0.000 1.239 168 W CA 0.271 57.607 57.345 -0.016 0.000 1.653 168 W CB -1.406 28.051 29.460 -0.005 0.000 1.068 168 W HN 0.220 nan 8.180 nan 0.000 0.615 169 N N 2.074 120.573 118.700 -0.335 0.000 2.270 169 N HA -0.159 4.579 4.740 -0.003 0.000 0.181 169 N C -0.140 174.986 175.510 -0.640 0.000 1.016 169 N CA 0.796 53.616 53.050 -0.383 0.000 0.870 169 N CB -1.120 37.017 38.487 -0.583 0.000 0.979 169 N HN 0.085 nan 8.380 nan 0.000 0.431 170 F N -0.271 119.569 119.950 -0.183 0.000 2.769 170 F HA 0.445 4.970 4.527 -0.003 0.000 0.358 170 F C -1.816 173.880 175.800 -0.174 0.000 1.285 170 F CA -2.083 55.794 58.000 -0.204 0.000 1.199 170 F CB 2.170 40.957 39.000 -0.355 0.000 1.558 170 F HN -0.166 nan 8.300 nan 0.000 0.583 171 P HA -0.178 nan 4.420 nan 0.000 0.213 171 P C 1.901 179.210 177.300 0.015 0.000 1.170 171 P CA 1.565 64.685 63.100 0.034 0.000 0.902 171 P CB 0.457 32.192 31.700 0.059 0.000 0.789 172 L N -1.879 119.355 121.223 0.018 0.000 2.027 172 L HA -0.141 4.197 4.340 -0.003 0.000 0.206 172 L C 2.431 179.280 176.870 -0.035 0.000 1.074 172 L CA 0.910 55.757 54.840 0.011 0.000 0.745 172 L CB -0.961 41.114 42.059 0.026 0.000 0.898 172 L HN -0.031 nan 8.230 nan 0.000 0.433 173 L N -0.670 120.500 121.223 -0.087 0.000 1.994 173 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 173 L C 2.488 179.103 176.870 -0.426 0.000 1.071 173 L CA 1.897 56.576 54.840 -0.268 0.000 0.745 173 L CB -0.483 41.316 42.059 -0.433 0.000 0.892 173 L HN 0.169 nan 8.230 nan 0.000 0.431 174 M N -0.858 118.507 119.600 -0.391 0.000 2.149 174 M HA -0.250 4.228 4.480 -0.003 0.000 0.261 174 M C 2.263 178.521 176.300 -0.070 0.000 1.064 174 M CA 1.648 56.769 55.300 -0.299 0.000 1.102 174 M CB -1.280 31.205 32.600 -0.191 0.000 1.369 174 M HN 0.537 nan 8.290 nan 0.000 0.408 175 Q N -0.081 119.690 119.800 -0.047 0.000 2.084 175 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 175 Q C 1.989 178.001 176.000 0.020 0.000 0.978 175 Q CA 1.915 57.715 55.803 -0.005 0.000 0.844 175 Q CB 0.024 28.760 28.738 -0.004 0.000 0.898 175 Q HN 0.493 nan 8.270 nan 0.000 0.426 176 A N -0.158 122.686 122.820 0.041 0.000 1.897 176 A HA -0.153 4.165 4.320 -0.003 0.000 0.215 176 A C 1.506 179.234 177.584 0.240 0.000 1.181 176 A CA 0.985 53.093 52.037 0.118 0.000 0.620 176 A CB -1.009 18.075 19.000 0.140 0.000 0.821 176 A HN 0.601 nan 8.150 nan 0.000 0.443 177 W N 0.693 121.989 121.300 -0.007 0.000 2.350 177 W HA -0.072 4.586 4.660 -0.003 0.000 0.289 177 W C 2.072 178.551 176.519 -0.068 0.000 1.215 177 W CA 1.352 58.697 57.345 0.000 0.000 1.236 177 W CB -0.205 29.257 29.460 0.003 0.000 1.130 177 W HN 0.241 nan 8.180 nan 0.000 0.541 178 K N -0.355 120.136 120.400 0.152 0.000 2.067 178 K HA 0.067 4.385 4.320 -0.003 0.000 0.203 178 K C 2.075 178.577 176.600 -0.163 0.000 1.048 178 K CA 0.745 57.041 56.287 0.015 0.000 0.954 178 K CB -1.032 31.500 32.500 0.054 0.000 0.737 178 K HN 0.203 nan 8.250 nan 0.000 0.444 179 L N 0.537 121.696 121.223 -0.107 0.000 2.093 179 L HA -0.090 4.249 4.340 -0.003 0.000 0.208 179 L C 2.448 179.214 176.870 -0.173 0.000 1.085 179 L CA 1.264 56.013 54.840 -0.151 0.000 0.755 179 L CB -1.028 40.959 42.059 -0.121 0.000 0.904 179 L HN 0.277 nan 8.230 nan 0.000 0.435 180 G N 1.323 110.029 108.800 -0.156 0.000 2.587 180 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 180 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 180 G C -0.580 174.042 174.900 -0.464 0.000 1.240 180 G CA 0.960 45.954 45.100 -0.176 0.000 0.794 180 G HN 0.296 nan 8.290 nan 0.000 0.580 181 P HA -0.063 nan 4.420 nan 0.000 0.216 181 P C 2.072 179.027 177.300 -0.574 0.000 1.150 181 P CA 2.151 64.748 63.100 -0.838 0.000 0.837 181 P CB -0.240 30.989 31.700 -0.785 0.000 0.786 182 A N 0.380 122.733 122.820 -0.778 0.000 1.865 182 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 182 A C 2.439 179.954 177.584 -0.114 0.000 1.191 182 A CA 1.732 53.386 52.037 -0.640 0.000 0.623 182 A CB -1.605 17.038 19.000 -0.595 0.000 0.826 182 A HN 0.132 nan 8.150 nan 0.000 0.444 183 L N -1.008 120.211 121.223 -0.007 0.000 2.109 183 L HA -0.072 4.266 4.340 -0.003 0.000 0.207 183 L C 3.037 180.101 176.870 0.323 0.000 1.086 183 L CA 0.803 55.828 54.840 0.307 0.000 0.760 183 L CB -0.668 41.575 42.059 0.308 0.000 0.910 183 L HN 0.416 nan 8.230 nan 0.000 0.437 184 A N 0.560 123.483 122.820 0.171 0.000 1.986 184 A HA -0.218 4.100 4.320 -0.003 0.000 0.220 184 A C 2.264 179.928 177.584 0.134 0.000 1.171 184 A CA 2.350 54.490 52.037 0.173 0.000 0.640 184 A CB -0.904 18.218 19.000 0.204 0.000 0.811 184 A HN 0.528 nan 8.150 nan 0.000 0.451 185 T N -4.595 110.025 114.554 0.110 0.000 3.107 185 T HA 0.428 4.776 4.350 -0.003 0.000 0.249 185 T C 1.218 176.007 174.700 0.149 0.000 1.096 185 T CA 0.961 63.139 62.100 0.130 0.000 1.012 185 T CB 0.118 69.064 68.868 0.131 0.000 0.977 185 T HN 1.729 nan 8.240 nan 0.000 0.527 186 G N 1.585 110.484 108.800 0.166 0.000 2.137 186 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.237 186 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.237 186 G C -0.049 175.161 174.900 0.516 0.000 1.002 186 G CA -0.297 44.864 45.100 0.101 0.000 0.702 186 G HN 0.578 nan 8.290 nan 0.000 0.515 187 N N -0.555 118.454 118.700 0.515 0.000 2.379 187 N HA 0.570 5.308 4.740 -0.003 0.000 0.260 187 N C 0.599 176.408 175.510 0.500 0.000 1.254 187 N CA 0.577 53.894 53.050 0.444 0.000 0.958 187 N CB 1.729 40.346 38.487 0.217 0.000 1.208 187 N HN 0.720 nan 8.380 nan 0.000 0.532 188 V N -2.121 117.915 119.914 0.203 0.000 2.919 188 V HA 0.737 4.856 4.120 -0.003 0.000 0.316 188 V C -0.130 175.945 176.094 -0.031 0.000 1.077 188 V CA -0.760 61.569 62.300 0.048 0.000 0.977 188 V CB 1.706 33.563 31.823 0.057 0.000 1.039 188 V HN 0.245 nan 8.190 nan 0.000 0.441 189 V N 2.357 122.230 119.914 -0.068 0.000 2.735 189 V HA 0.617 4.735 4.120 -0.003 0.000 0.310 189 V C -0.568 175.497 176.094 -0.048 0.000 1.061 189 V CA -0.527 61.741 62.300 -0.054 0.000 0.913 189 V CB 2.147 33.925 31.823 -0.074 0.000 1.005 189 V HN 0.795 nan 8.190 nan 0.000 0.428 190 V N 5.239 125.136 119.914 -0.028 0.000 2.357 190 V HA 0.463 4.581 4.120 -0.003 0.000 0.281 190 V C -0.256 175.846 176.094 0.013 0.000 1.015 190 V CA -0.226 62.064 62.300 -0.017 0.000 0.827 190 V CB 1.358 33.157 31.823 -0.040 0.000 1.018 190 V HN 0.898 nan 8.190 nan 0.000 0.432 191 M N 5.038 124.651 119.600 0.023 0.000 2.268 191 M HA 0.579 5.057 4.480 -0.003 0.000 0.344 191 M C -0.709 175.631 176.300 0.065 0.000 1.106 191 M CA -0.496 54.828 55.300 0.040 0.000 1.010 191 M CB 1.381 33.992 32.600 0.019 0.000 1.649 191 M HN 0.399 nan 8.290 nan 0.000 0.443 192 K N 5.149 125.597 120.400 0.081 0.000 2.265 192 K HA 0.480 4.798 4.320 -0.003 0.000 0.267 192 K C -1.261 175.404 176.600 0.107 0.000 0.994 192 K CA -0.368 55.980 56.287 0.101 0.000 0.860 192 K CB 1.188 33.754 32.500 0.110 0.000 1.099 192 K HN 0.688 nan 8.250 nan 0.000 0.448 193 V N 0.608 120.599 119.914 0.127 0.000 2.834 193 V HA 0.722 4.840 4.120 -0.003 0.000 0.313 193 V C 0.262 176.459 176.094 0.172 0.000 1.060 193 V CA -1.174 61.208 62.300 0.137 0.000 0.989 193 V CB 1.261 33.172 31.823 0.146 0.000 1.041 193 V HN 0.754 nan 8.190 nan 0.000 0.459 194 A N 2.084 125.014 122.820 0.184 0.000 2.477 194 A HA 0.286 4.604 4.320 -0.003 0.000 0.246 194 A C 1.242 178.986 177.584 0.267 0.000 1.078 194 A CA 0.378 52.556 52.037 0.235 0.000 0.770 194 A CB -0.130 19.057 19.000 0.312 0.000 1.011 194 A HN 1.191 nan 8.150 nan 0.000 0.494 195 E N 1.777 122.131 120.200 0.257 0.000 2.204 195 E HA -0.299 4.049 4.350 -0.003 0.000 0.195 195 E C 1.168 177.996 176.600 0.381 0.000 0.990 195 E CA 1.695 58.307 56.400 0.353 0.000 0.821 195 E CB -0.222 29.611 29.700 0.222 0.000 0.750 195 E HN 0.809 nan 8.360 nan 0.000 0.477 196 Q N 0.699 120.621 119.800 0.203 0.000 2.119 196 Q HA -0.040 4.298 4.340 -0.003 0.000 0.201 196 Q C 0.900 176.977 176.000 0.127 0.000 0.972 196 Q CA 1.925 57.783 55.803 0.091 0.000 0.847 196 Q CB 0.344 29.019 28.738 -0.106 0.000 0.903 196 Q HN 0.488 nan 8.270 nan 0.000 0.433 197 T N -4.210 110.455 114.554 0.185 0.000 3.658 197 T HA 0.367 4.715 4.350 -0.003 0.000 0.245 197 T C -2.623 172.175 174.700 0.163 0.000 1.292 197 T CA -1.403 60.788 62.100 0.151 0.000 1.598 197 T CB 0.967 69.927 68.868 0.154 0.000 0.861 197 T HN -0.098 nan 8.240 nan 0.000 0.663 198 P HA 0.252 nan 4.420 nan 0.000 0.230 198 P C 1.625 179.018 177.300 0.156 0.000 1.168 198 P CA -0.033 63.186 63.100 0.198 0.000 0.793 198 P CB 0.207 32.068 31.700 0.267 0.000 0.851 199 L N -0.275 121.018 121.223 0.117 0.000 2.005 199 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 199 L C 2.534 179.493 176.870 0.149 0.000 1.072 199 L CA 2.432 57.338 54.840 0.110 0.000 0.744 199 L CB -2.088 40.007 42.059 0.061 0.000 0.895 199 L HN 0.099 nan 8.230 nan 0.000 0.433 200 T N -1.798 112.825 114.554 0.116 0.000 2.720 200 T HA -0.171 4.177 4.350 -0.003 0.000 0.268 200 T C 1.964 176.767 174.700 0.172 0.000 1.037 200 T CA 1.076 63.256 62.100 0.134 0.000 1.144 200 T CB -0.506 68.407 68.868 0.075 0.000 0.864 200 T HN 0.331 nan 8.240 nan 0.000 0.444 201 A N 1.602 124.502 122.820 0.134 0.000 1.933 201 A HA 0.171 4.489 4.320 -0.003 0.000 0.218 201 A C 2.456 180.113 177.584 0.122 0.000 1.175 201 A CA 1.219 53.318 52.037 0.103 0.000 0.628 201 A CB -0.880 18.171 19.000 0.086 0.000 0.814 201 A HN 0.544 nan 8.150 nan 0.000 0.444 202 L N -2.302 119.044 121.223 0.205 0.000 2.093 202 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 202 L C 2.573 179.654 176.870 0.352 0.000 1.085 202 L CA 1.675 56.714 54.840 0.331 0.000 0.755 202 L CB -0.613 41.659 42.059 0.355 0.000 0.904 202 L HN 0.572 nan 8.230 nan 0.000 0.435 203 Y N 0.255 120.662 120.300 0.177 0.000 2.181 203 Y HA -0.221 4.328 4.550 -0.003 0.000 0.288 203 Y C 2.409 178.372 175.900 0.106 0.000 1.146 203 Y CA 1.458 59.661 58.100 0.171 0.000 1.164 203 Y CB -0.203 38.396 38.460 0.231 0.000 0.982 203 Y HN -0.168 nan 8.280 nan 0.000 0.515 204 V N 0.287 120.264 119.914 0.105 0.000 2.490 204 V HA -0.343 3.775 4.120 -0.003 0.000 0.250 204 V C 2.608 178.577 176.094 -0.208 0.000 1.061 204 V CA 1.652 63.932 62.300 -0.032 0.000 1.064 204 V CB -1.505 30.327 31.823 0.014 0.000 0.670 204 V HN 0.571 nan 8.190 nan 0.000 0.461 205 A N 0.292 122.933 122.820 -0.297 0.000 1.933 205 A HA -0.276 4.043 4.320 -0.003 0.000 0.218 205 A C 2.073 179.233 177.584 -0.706 0.000 1.175 205 A CA 2.212 53.790 52.037 -0.765 0.000 0.628 205 A CB -0.778 17.501 19.000 -1.203 0.000 0.814 205 A HN 0.584 nan 8.150 nan 0.000 0.444 206 N N 0.079 118.627 118.700 -0.254 0.000 2.120 206 N HA -0.095 4.643 4.740 -0.003 0.000 0.188 206 N C 1.527 176.950 175.510 -0.145 0.000 1.024 206 N CA 1.608 54.627 53.050 -0.052 0.000 0.852 206 N CB -0.370 38.073 38.487 -0.074 0.000 1.003 206 N HN 0.502 nan 8.380 nan 0.000 0.424 207 L N -0.221 120.853 121.223 -0.248 0.000 2.141 207 L HA -0.047 4.291 4.340 -0.003 0.000 0.209 207 L C 2.103 178.954 176.870 -0.032 0.000 1.094 207 L CA 0.614 55.370 54.840 -0.141 0.000 0.763 207 L CB -0.364 41.619 42.059 -0.127 0.000 0.908 207 L HN 0.194 nan 8.230 nan 0.000 0.437 208 I N 0.280 120.794 120.570 -0.093 0.000 2.208 208 I HA -0.332 3.836 4.170 -0.003 0.000 0.245 208 I C 2.771 178.981 176.117 0.156 0.000 1.097 208 I CA 1.447 62.730 61.300 -0.028 0.000 1.363 208 I CB -0.248 37.565 38.000 -0.312 0.000 1.051 208 I HN 0.271 nan 8.210 nan 0.000 0.413 209 K N 1.122 121.583 120.400 0.102 0.000 2.026 209 K HA -0.270 4.048 4.320 -0.003 0.000 0.208 209 K C 2.116 178.794 176.600 0.131 0.000 1.048 209 K CA 1.877 58.274 56.287 0.183 0.000 0.929 209 K CB -0.147 32.494 32.500 0.236 0.000 0.713 209 K HN 0.274 nan 8.250 nan 0.000 0.439 210 E N -0.219 120.031 120.200 0.083 0.000 2.153 210 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 210 E C 1.613 178.256 176.600 0.072 0.000 0.988 210 E CA 0.948 57.383 56.400 0.058 0.000 0.811 210 E CB -0.090 29.619 29.700 0.015 0.000 0.746 210 E HN 0.458 nan 8.360 nan 0.000 0.466 211 A N 0.005 122.893 122.820 0.113 0.000 2.066 211 A HA 0.107 4.426 4.320 -0.003 0.000 0.218 211 A C 1.827 179.432 177.584 0.036 0.000 1.157 211 A CA 1.286 53.386 52.037 0.104 0.000 0.670 211 A CB -0.319 18.811 19.000 0.216 0.000 0.804 211 A HN 0.514 nan 8.150 nan 0.000 0.453 212 G N -2.682 106.167 108.800 0.081 0.000 2.159 212 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.170 212 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.170 212 G C -0.063 174.844 174.900 0.013 0.000 1.007 212 G CA -0.277 44.843 45.100 0.033 0.000 0.672 212 G HN 0.251 nan 8.290 nan 0.000 0.507 213 F N 1.899 121.871 119.950 0.037 0.000 2.578 213 F HA 0.385 4.910 4.527 -0.003 0.000 0.381 213 F C -1.149 174.637 175.800 -0.024 0.000 1.069 213 F CA -1.300 56.692 58.000 -0.012 0.000 1.231 213 F CB 0.480 39.417 39.000 -0.106 0.000 1.086 213 F HN -0.083 nan 8.300 nan 0.000 0.564 214 P HA 0.006 nan 4.420 nan 0.000 0.267 214 P C -2.437 174.876 177.300 0.021 0.000 1.200 214 P CA -0.893 62.260 63.100 0.089 0.000 0.772 214 P CB -0.179 31.607 31.700 0.145 0.000 0.855 215 P HA -0.030 nan 4.420 nan 0.000 0.265 215 P C 0.893 178.154 177.300 -0.066 0.000 1.193 215 P CA 1.031 64.102 63.100 -0.048 0.000 0.765 215 P CB 0.216 31.886 31.700 -0.051 0.000 0.823 216 G N 1.626 110.364 108.800 -0.104 0.000 2.217 216 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.246 216 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.246 216 G C 0.857 175.685 174.900 -0.120 0.000 0.990 216 G CA 0.164 45.208 45.100 -0.094 0.000 0.627 216 G HN 0.386 nan 8.290 nan 0.000 0.522 217 V N -0.109 119.684 119.914 -0.201 0.000 2.379 217 V HA 0.113 4.231 4.120 -0.003 0.000 0.245 217 V C 1.429 177.346 176.094 -0.294 0.000 1.044 217 V CA 1.944 64.004 62.300 -0.399 0.000 1.036 217 V CB 0.208 31.558 31.823 -0.788 0.000 0.664 217 V HN 0.368 nan 8.190 nan 0.000 0.453 218 V N 1.505 121.302 119.914 -0.195 0.000 2.531 218 V HA 0.495 4.613 4.120 -0.003 0.000 0.301 218 V C -0.828 175.293 176.094 0.044 0.000 1.034 218 V CA -0.764 61.459 62.300 -0.128 0.000 0.865 218 V CB 1.815 33.497 31.823 -0.236 0.000 0.995 218 V HN 0.423 nan 8.190 nan 0.000 0.424 219 N N 5.196 123.913 118.700 0.028 0.000 2.352 219 N HA 0.615 5.353 4.740 -0.003 0.000 0.291 219 N C -1.261 174.298 175.510 0.082 0.000 1.040 219 N CA -0.372 52.732 53.050 0.089 0.000 0.864 219 N CB 2.948 41.436 38.487 0.001 0.000 1.440 219 N HN 0.506 nan 8.380 nan 0.000 0.483 220 I N 1.542 122.196 120.570 0.141 0.000 2.406 220 I HA 0.360 4.528 4.170 -0.003 0.000 0.290 220 I C -0.374 175.829 176.117 0.143 0.000 0.999 220 I CA -1.011 60.355 61.300 0.109 0.000 1.124 220 I CB 2.013 40.061 38.000 0.080 0.000 1.289 220 I HN 0.039 nan 8.210 nan 0.000 0.441 221 V N 7.593 127.581 119.914 0.122 0.000 2.325 221 V HA 0.307 4.425 4.120 -0.003 0.000 0.280 221 V C -2.315 173.866 176.094 0.145 0.000 1.016 221 V CA -1.741 60.637 62.300 0.130 0.000 0.818 221 V CB 1.075 32.950 31.823 0.087 0.000 1.019 221 V HN 0.554 nan 8.190 nan 0.000 0.434 222 P HA 0.591 nan 4.420 nan 0.000 0.271 222 P C 0.374 177.758 177.300 0.139 0.000 1.218 222 P CA 0.431 63.679 63.100 0.246 0.000 0.780 222 P CB 1.232 33.163 31.700 0.386 0.000 0.901 223 G N 0.329 109.114 108.800 -0.025 0.000 2.341 223 G HA2 0.302 4.260 3.960 -0.003 0.000 0.293 223 G HA3 0.302 4.260 3.960 -0.003 0.000 0.293 223 G C -1.657 173.132 174.900 -0.185 0.000 1.298 223 G CA -0.792 44.109 45.100 -0.331 0.000 0.868 223 G HN 0.155 nan 8.290 nan 0.000 0.540 224 F N 0.698 120.504 119.950 -0.241 0.000 2.370 224 F HA 0.597 5.122 4.527 -0.003 0.000 0.319 224 F C 1.781 177.549 175.800 -0.053 0.000 1.129 224 F CA -0.046 57.859 58.000 -0.159 0.000 1.109 224 F CB 0.979 39.891 39.000 -0.147 0.000 1.262 224 F HN 0.679 nan 8.300 nan 0.000 0.534 225 G N 0.797 109.713 108.800 0.194 0.000 2.404 225 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.214 225 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.214 225 G C -0.906 174.053 174.900 0.098 0.000 1.189 225 G CA 0.419 45.599 45.100 0.133 0.000 0.789 225 G HN 0.480 nan 8.290 nan 0.000 0.533 226 P HA -0.086 nan 4.420 nan 0.000 0.222 226 P C 1.799 179.134 177.300 0.060 0.000 1.142 226 P CA 2.211 65.344 63.100 0.055 0.000 0.788 226 P CB -0.033 31.697 31.700 0.049 0.000 0.767 227 T N -4.587 110.017 114.554 0.084 0.000 3.391 227 T HA 0.329 4.677 4.350 -0.003 0.000 0.233 227 T C 1.937 176.665 174.700 0.047 0.000 0.960 227 T CA 0.545 62.679 62.100 0.056 0.000 1.342 227 T CB -1.033 67.863 68.868 0.047 0.000 1.124 227 T HN -0.086 nan 8.240 nan 0.000 0.396 228 A N 1.739 124.587 122.820 0.047 0.000 1.902 228 A HA 0.289 4.607 4.320 -0.003 0.000 0.217 228 A C 2.598 180.223 177.584 0.069 0.000 1.181 228 A CA 1.908 53.974 52.037 0.048 0.000 0.623 228 A CB -1.695 17.327 19.000 0.037 0.000 0.818 228 A HN 0.677 nan 8.150 nan 0.000 0.443 229 G N -0.492 108.358 108.800 0.084 0.000 2.421 229 G HA2 0.007 3.965 3.960 -0.003 0.000 0.216 229 G HA3 0.007 3.965 3.960 -0.003 0.000 0.216 229 G C 1.732 176.670 174.900 0.064 0.000 1.171 229 G CA 1.421 46.578 45.100 0.096 0.000 0.775 229 G HN 0.828 nan 8.290 nan 0.000 0.543 230 A N 0.902 123.747 122.820 0.042 0.000 2.015 230 A HA 0.374 4.692 4.320 -0.003 0.000 0.219 230 A C 2.742 180.345 177.584 0.031 0.000 1.163 230 A CA 1.922 53.969 52.037 0.018 0.000 0.646 230 A CB -0.560 18.443 19.000 0.005 0.000 0.806 230 A HN 0.713 nan 8.150 nan 0.000 0.448 231 A N 0.471 123.319 122.820 0.047 0.000 1.858 231 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 231 A C 2.083 179.732 177.584 0.108 0.000 1.190 231 A CA 1.590 53.666 52.037 0.066 0.000 0.617 231 A CB -0.660 18.383 19.000 0.072 0.000 0.827 231 A HN 0.490 nan 8.150 nan 0.000 0.443 232 I N -0.081 120.546 120.570 0.096 0.000 2.127 232 I HA -0.317 3.851 4.170 -0.003 0.000 0.241 232 I C 2.917 179.086 176.117 0.087 0.000 1.075 232 I CA 1.323 62.678 61.300 0.092 0.000 1.334 232 I CB -0.381 37.661 38.000 0.071 0.000 1.040 232 I HN 0.348 nan 8.210 nan 0.000 0.405 233 A N -0.480 122.375 122.820 0.058 0.000 2.070 233 A HA -0.134 4.184 4.320 -0.003 0.000 0.220 233 A C 2.345 179.947 177.584 0.030 0.000 1.159 233 A CA 1.987 54.043 52.037 0.031 0.000 0.656 233 A CB -0.403 18.593 19.000 -0.007 0.000 0.800 233 A HN 0.418 nan 8.150 nan 0.000 0.453 234 S N -1.384 114.341 115.700 0.042 0.000 2.511 234 S HA 0.094 4.562 4.470 -0.003 0.000 0.214 234 S C 0.641 175.261 174.600 0.035 0.000 0.997 234 S CA -0.570 57.642 58.200 0.020 0.000 0.908 234 S CB -0.196 63.001 63.200 -0.005 0.000 0.803 234 S HN 0.692 nan 8.310 nan 0.000 0.504 235 H N 2.785 121.851 119.070 -0.007 0.000 3.001 235 H HA 0.066 4.620 4.556 -0.003 0.000 0.334 235 H C 0.845 176.168 175.328 -0.008 0.000 1.034 235 H CA 0.715 56.759 56.048 -0.006 0.000 1.420 235 H CB 0.617 30.377 29.762 -0.003 0.000 1.405 235 H HN 0.138 nan 8.280 nan 0.000 0.593 236 E N 2.766 123.015 120.200 0.082 0.000 2.482 236 E HA -0.096 4.252 4.350 -0.003 0.000 0.196 236 E C 0.466 177.173 176.600 0.178 0.000 1.047 236 E CA 0.603 57.056 56.400 0.089 0.000 0.869 236 E CB 0.323 30.016 29.700 -0.011 0.000 0.836 236 E HN 0.569 nan 8.360 nan 0.000 0.520 237 D N -0.498 120.130 120.400 0.380 0.000 2.503 237 D HA 0.051 4.689 4.640 -0.003 0.000 0.218 237 D C -0.614 175.692 176.300 0.009 0.000 1.183 237 D CA -0.021 54.071 54.000 0.154 0.000 0.827 237 D CB 0.752 41.635 40.800 0.139 0.000 1.034 237 D HN -0.216 nan 8.370 nan 0.000 0.510 238 V N 1.716 121.645 119.914 0.024 0.000 2.432 238 V HA 0.150 4.268 4.120 -0.003 0.000 0.275 238 V C 0.917 176.999 176.094 -0.020 0.000 1.043 238 V CA -0.229 62.047 62.300 -0.040 0.000 0.925 238 V CB 1.713 33.522 31.823 -0.022 0.000 0.985 238 V HN 0.076 nan 8.190 nan 0.000 0.466 239 D N 2.855 123.224 120.400 -0.052 0.000 2.240 239 D HA 0.061 4.699 4.640 -0.003 0.000 0.206 239 D C 0.769 177.043 176.300 -0.044 0.000 0.963 239 D CA 0.870 54.841 54.000 -0.048 0.000 0.863 239 D CB 0.651 41.402 40.800 -0.082 0.000 0.973 239 D HN 0.363 nan 8.370 nan 0.000 0.501 240 K N 0.694 121.068 120.400 -0.043 0.000 2.523 240 K HA 0.394 4.712 4.320 -0.003 0.000 0.257 240 K C -1.885 174.706 176.600 -0.015 0.000 0.932 240 K CA -0.507 55.751 56.287 -0.049 0.000 0.812 240 K CB 2.909 35.358 32.500 -0.086 0.000 1.326 240 K HN -0.286 nan 8.250 nan 0.000 0.433 241 V N 2.069 121.977 119.914 -0.011 0.000 2.525 241 V HA 0.590 4.708 4.120 -0.003 0.000 0.299 241 V C -0.659 175.466 176.094 0.052 0.000 1.034 241 V CA -0.897 61.425 62.300 0.036 0.000 0.863 241 V CB 1.500 33.349 31.823 0.043 0.000 0.999 241 V HN 0.855 nan 8.190 nan 0.000 0.423 242 A N 5.067 127.948 122.820 0.102 0.000 2.318 242 A HA 0.898 5.216 4.320 -0.003 0.000 0.324 242 A C -1.254 176.457 177.584 0.212 0.000 1.170 242 A CA -0.411 51.705 52.037 0.131 0.000 0.810 242 A CB 0.901 19.992 19.000 0.152 0.000 1.198 242 A HN 0.896 nan 8.150 nan 0.000 0.484 243 F N 2.093 122.075 119.950 0.053 0.000 2.539 243 F HA 0.611 5.136 4.527 -0.003 0.000 0.318 243 F C -0.459 175.378 175.800 0.062 0.000 1.135 243 F CA -0.029 58.002 58.000 0.052 0.000 0.915 243 F CB 2.178 41.199 39.000 0.035 0.000 1.176 243 F HN 0.421 nan 8.300 nan 0.000 0.440 244 T N 4.962 119.081 114.554 -0.724 0.000 2.786 244 T HA 0.794 5.142 4.350 -0.003 0.000 0.283 244 T C -0.006 174.068 174.700 -1.043 0.000 0.992 244 T CA -0.363 61.382 62.100 -0.591 0.000 0.954 244 T CB 1.155 69.892 68.868 -0.217 0.000 0.934 244 T HN 1.034 nan 8.240 nan 0.000 0.440 245 G N 1.723 110.095 108.800 -0.713 0.000 2.510 245 G HA2 0.554 4.512 3.960 -0.003 0.000 0.277 245 G HA3 0.554 4.512 3.960 -0.003 0.000 0.277 245 G C -0.553 174.332 174.900 -0.026 0.000 1.223 245 G CA -0.374 44.487 45.100 -0.399 0.000 0.887 245 G HN 0.832 nan 8.290 nan 0.000 0.485 246 S N -0.882 114.867 115.700 0.081 0.000 2.614 246 S HA 0.423 4.891 4.470 -0.003 0.000 0.265 246 S C 1.322 176.027 174.600 0.175 0.000 1.303 246 S CA 0.977 59.210 58.200 0.055 0.000 1.000 246 S CB 1.227 64.438 63.200 0.017 0.000 0.935 246 S HN 0.699 nan 8.310 nan 0.000 0.551 247 T N 1.398 116.044 114.554 0.153 0.000 2.833 247 T HA -0.065 4.283 4.350 -0.003 0.000 0.269 247 T C 1.641 176.399 174.700 0.096 0.000 1.054 247 T CA 1.310 63.508 62.100 0.164 0.000 1.135 247 T CB -0.327 68.670 68.868 0.215 0.000 0.869 247 T HN 0.621 nan 8.240 nan 0.000 0.466 248 E N 0.994 121.243 120.200 0.082 0.000 2.017 248 E HA -0.064 4.284 4.350 -0.003 0.000 0.193 248 E C 2.325 178.927 176.600 0.004 0.000 0.997 248 E CA 0.891 57.315 56.400 0.040 0.000 0.804 248 E CB -0.227 29.498 29.700 0.043 0.000 0.757 248 E HN 0.379 nan 8.360 nan 0.000 0.448 249 I N 0.700 121.284 120.570 0.024 0.000 2.361 249 I HA -0.135 4.033 4.170 -0.003 0.000 0.251 249 I C 2.441 178.371 176.117 -0.312 0.000 1.133 249 I CA 1.168 62.425 61.300 -0.072 0.000 1.413 249 I CB -1.758 36.296 38.000 0.089 0.000 1.073 249 I HN 0.069 nan 8.210 nan 0.000 0.424 250 G N 1.491 110.168 108.800 -0.205 0.000 2.440 250 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 250 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 250 G C 1.839 176.618 174.900 -0.202 0.000 1.154 250 G CA 0.364 45.298 45.100 -0.277 0.000 0.767 250 G HN 0.357 nan 8.290 nan 0.000 0.552 251 R N 0.040 120.475 120.500 -0.109 0.000 2.081 251 R HA -0.051 4.287 4.340 -0.003 0.000 0.235 251 R C 2.537 178.771 176.300 -0.110 0.000 1.131 251 R CA 1.316 57.365 56.100 -0.085 0.000 0.960 251 R CB -0.889 29.381 30.300 -0.051 0.000 0.856 251 R HN 0.306 nan 8.270 nan 0.000 0.436 252 V N 1.607 121.442 119.914 -0.131 0.000 2.568 252 V HA -0.213 3.906 4.120 -0.003 0.000 0.253 252 V C 2.241 178.242 176.094 -0.154 0.000 1.072 252 V CA 1.338 63.563 62.300 -0.125 0.000 1.084 252 V CB -0.494 31.260 31.823 -0.116 0.000 0.676 252 V HN 0.262 nan 8.190 nan 0.000 0.469 253 I N -0.438 119.989 120.570 -0.239 0.000 2.429 253 I HA -0.116 4.052 4.170 -0.003 0.000 0.247 253 I C 2.453 178.489 176.117 -0.137 0.000 1.099 253 I CA 1.333 62.492 61.300 -0.235 0.000 1.422 253 I CB -1.024 36.718 38.000 -0.430 0.000 1.112 253 I HN 0.366 nan 8.210 nan 0.000 0.430 254 Q N 0.579 120.306 119.800 -0.122 0.000 2.224 254 Q HA -0.118 4.221 4.340 -0.003 0.000 0.203 254 Q C 2.289 178.254 176.000 -0.059 0.000 0.970 254 Q CA 1.040 56.799 55.803 -0.072 0.000 0.865 254 Q CB 0.351 29.054 28.738 -0.058 0.000 0.922 254 Q HN 0.255 nan 8.270 nan 0.000 0.445 255 V N 0.466 120.341 119.914 -0.065 0.000 2.244 255 V HA -0.249 3.869 4.120 -0.003 0.000 0.244 255 V C 2.269 178.336 176.094 -0.045 0.000 1.042 255 V CA 1.880 64.150 62.300 -0.051 0.000 1.006 255 V CB -0.849 30.944 31.823 -0.051 0.000 0.641 255 V HN 0.507 nan 8.190 nan 0.000 0.446 256 A N -0.293 122.496 122.820 -0.051 0.000 1.972 256 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 256 A C 2.311 179.876 177.584 -0.030 0.000 1.169 256 A CA 2.057 54.070 52.037 -0.039 0.000 0.635 256 A CB -0.667 18.308 19.000 -0.042 0.000 0.810 256 A HN 0.599 nan 8.150 nan 0.000 0.446 257 A N -0.916 121.883 122.820 -0.035 0.000 2.014 257 A HA 0.256 4.574 4.320 -0.003 0.000 0.218 257 A C 2.184 179.755 177.584 -0.022 0.000 1.163 257 A CA 1.517 53.540 52.037 -0.023 0.000 0.652 257 A CB -0.820 18.163 19.000 -0.027 0.000 0.808 257 A HN 0.688 nan 8.150 nan 0.000 0.449 258 G N -1.413 107.371 108.800 -0.027 0.000 2.683 258 G HA2 0.132 4.090 3.960 -0.003 0.000 0.213 258 G HA3 0.132 4.090 3.960 -0.003 0.000 0.213 258 G C 1.199 176.086 174.900 -0.022 0.000 1.142 258 G CA 0.881 45.966 45.100 -0.025 0.000 0.793 258 G HN 0.441 nan 8.290 nan 0.000 0.534 259 S N 0.315 116.002 115.700 -0.023 0.000 2.605 259 S HA 0.154 4.622 4.470 -0.003 0.000 0.217 259 S C 1.776 176.365 174.600 -0.019 0.000 0.958 259 S CA 0.414 58.601 58.200 -0.021 0.000 0.919 259 S CB 0.230 63.415 63.200 -0.024 0.000 0.780 259 S HN 0.549 nan 8.310 nan 0.000 0.507 260 S N 2.766 118.457 115.700 -0.015 0.000 3.541 260 S HA 0.154 4.622 4.470 -0.003 0.000 0.180 260 S C 0.639 175.235 174.600 -0.007 0.000 0.887 260 S CA -0.162 58.031 58.200 -0.012 0.000 1.264 260 S CB -0.416 62.781 63.200 -0.005 0.000 0.873 260 S HN 0.407 nan 8.310 nan 0.000 0.809 261 N N 1.614 120.315 118.700 0.001 0.000 2.328 261 N HA 0.295 5.033 4.740 -0.003 0.000 0.247 261 N C 0.062 175.570 175.510 -0.002 0.000 1.165 261 N CA -0.224 52.828 53.050 0.003 0.000 0.873 261 N CB -0.629 37.868 38.487 0.016 0.000 1.125 261 N HN 0.657 nan 8.380 nan 0.000 0.513 262 L N -0.929 120.289 121.223 -0.009 0.000 4.001 262 L HA -0.325 4.013 4.340 -0.003 0.000 0.413 262 L C 0.083 176.944 176.870 -0.016 0.000 1.185 262 L CA 0.814 55.645 54.840 -0.014 0.000 0.963 262 L CB -1.920 40.130 42.059 -0.014 0.000 1.976 262 L HN 0.461 nan 8.230 nan 0.000 0.939 263 K N 0.574 120.966 120.400 -0.013 0.000 2.440 263 K HA 0.314 4.633 4.320 -0.003 0.000 0.270 263 K C 0.327 176.909 176.600 -0.030 0.000 0.980 263 K CA -0.391 55.885 56.287 -0.018 0.000 0.953 263 K CB 0.423 32.917 32.500 -0.010 0.000 0.925 263 K HN 0.157 nan 8.250 nan 0.000 0.497 264 R N 0.988 121.462 120.500 -0.043 0.000 2.543 264 R HA 0.204 4.542 4.340 -0.003 0.000 0.277 264 R C -0.622 175.644 176.300 -0.057 0.000 1.074 264 R CA -0.486 55.579 56.100 -0.059 0.000 1.076 264 R CB 0.855 31.104 30.300 -0.085 0.000 0.993 264 R HN 0.376 nan 8.270 nan 0.000 0.459 265 V N 1.890 121.772 119.914 -0.053 0.000 2.638 265 V HA 0.397 4.515 4.120 -0.003 0.000 0.306 265 V C -0.255 175.820 176.094 -0.032 0.000 1.052 265 V CA -0.713 61.567 62.300 -0.033 0.000 0.885 265 V CB 2.131 33.941 31.823 -0.021 0.000 0.999 265 V HN 1.005 nan 8.190 nan 0.000 0.424 266 T N 3.058 117.606 114.554 -0.010 0.000 2.893 266 T HA 0.868 5.216 4.350 -0.003 0.000 0.293 266 T C -1.140 173.610 174.700 0.084 0.000 1.027 266 T CA -0.697 61.409 62.100 0.009 0.000 0.988 266 T CB 1.688 70.537 68.868 -0.031 0.000 1.043 266 T HN 0.374 nan 8.240 nan 0.000 0.461 267 L N 1.635 122.915 121.223 0.096 0.000 2.410 267 L HA 0.600 4.938 4.340 -0.003 0.000 0.270 267 L C -0.243 176.710 176.870 0.138 0.000 0.983 267 L CA -0.781 54.162 54.840 0.171 0.000 0.822 267 L CB 2.420 44.579 42.059 0.168 0.000 1.285 267 L HN 0.759 nan 8.230 nan 0.000 0.409 268 E N 4.068 124.358 120.200 0.150 0.000 2.141 268 E HA 0.563 4.911 4.350 -0.003 0.000 0.259 268 E C -1.229 175.445 176.600 0.123 0.000 0.883 268 E CA -0.318 56.159 56.400 0.129 0.000 0.744 268 E CB 1.159 30.957 29.700 0.164 0.000 1.150 268 E HN 0.495 nan 8.360 nan 0.000 0.420 269 L N 1.650 122.956 121.223 0.139 0.000 2.343 269 L HA 0.648 4.986 4.340 -0.003 0.000 0.264 269 L C 1.154 178.097 176.870 0.122 0.000 1.050 269 L CA -1.155 53.777 54.840 0.153 0.000 0.956 269 L CB 0.401 42.579 42.059 0.198 0.000 1.576 269 L HN 0.487 nan 8.230 nan 0.000 0.521 270 G N -1.389 107.478 108.800 0.111 0.000 2.611 270 G HA2 0.516 4.474 3.960 -0.003 0.000 0.273 270 G HA3 0.516 4.474 3.960 -0.003 0.000 0.273 270 G C -0.462 174.260 174.900 -0.297 0.000 1.305 270 G CA 0.282 45.345 45.100 -0.061 0.000 1.010 270 G HN 0.844 nan 8.290 nan 0.000 0.509 271 G N -1.801 106.588 108.800 -0.685 0.000 2.623 271 G HA2 0.478 4.436 3.960 -0.003 0.000 0.290 271 G HA3 0.478 4.436 3.960 -0.003 0.000 0.290 271 G C -1.401 173.106 174.900 -0.655 0.000 1.437 271 G CA -0.624 44.030 45.100 -0.745 0.000 0.798 271 G HN 0.556 nan 8.290 nan 0.000 0.488 272 K N 0.766 121.002 120.400 -0.274 0.000 3.084 272 K HA 0.480 4.799 4.320 -0.003 0.000 0.172 272 K C 0.009 176.662 176.600 0.089 0.000 1.078 272 K CA -0.376 55.893 56.287 -0.030 0.000 0.875 272 K CB 0.185 32.764 32.500 0.132 0.000 1.064 272 K HN 0.398 nan 8.250 nan 0.000 0.597 273 S N 3.304 119.067 115.700 0.105 0.000 2.533 273 S HA 0.228 4.696 4.470 -0.003 0.000 0.282 273 S C -2.406 172.333 174.600 0.233 0.000 1.304 273 S CA -0.798 57.515 58.200 0.187 0.000 1.063 273 S CB 0.424 63.793 63.200 0.282 0.000 0.881 273 S HN 0.354 nan 8.310 nan 0.000 0.493 274 P HA 0.264 nan 4.420 nan 0.000 0.285 274 P C -0.887 176.631 177.300 0.364 0.000 1.259 274 P CA -0.675 62.639 63.100 0.358 0.000 0.794 274 P CB 0.420 32.308 31.700 0.313 0.000 0.940 275 N N 3.161 122.078 118.700 0.363 0.000 2.524 275 N HA 0.346 5.084 4.740 -0.003 0.000 0.261 275 N C -0.989 174.724 175.510 0.337 0.000 0.998 275 N CA -0.540 52.731 53.050 0.369 0.000 0.915 275 N CB 0.496 39.113 38.487 0.217 0.000 1.187 275 N HN 0.276 nan 8.380 nan 0.000 0.507 276 I N 4.642 125.415 120.570 0.338 0.000 2.315 276 I HA 0.285 4.454 4.170 -0.003 0.000 0.291 276 I C -0.103 176.217 176.117 0.337 0.000 1.006 276 I CA -0.741 60.724 61.300 0.274 0.000 1.265 276 I CB 1.227 39.273 38.000 0.076 0.000 1.387 276 I HN 0.405 nan 8.210 nan 0.000 0.475 277 I N 6.979 127.733 120.570 0.307 0.000 2.337 277 I HA 0.291 4.459 4.170 -0.003 0.000 0.285 277 I C 0.207 176.511 176.117 0.310 0.000 1.041 277 I CA -0.511 60.927 61.300 0.230 0.000 1.199 277 I CB 0.623 38.557 38.000 -0.110 0.000 1.370 277 I HN 0.481 nan 8.210 nan 0.000 0.470 278 M N 3.485 123.285 119.600 0.333 0.000 2.198 278 M HA 0.096 4.574 4.480 -0.003 0.000 0.315 278 M C 1.699 178.101 176.300 0.170 0.000 1.134 278 M CA 0.154 55.627 55.300 0.288 0.000 1.171 278 M CB 0.381 33.129 32.600 0.248 0.000 1.413 278 M HN 0.649 nan 8.290 nan 0.000 0.467 279 S N 0.108 115.869 115.700 0.102 0.000 2.474 279 S HA -0.120 4.348 4.470 -0.003 0.000 0.235 279 S C 0.769 175.426 174.600 0.094 0.000 0.997 279 S CA 1.049 59.289 58.200 0.066 0.000 0.949 279 S CB -0.471 62.743 63.200 0.022 0.000 0.766 279 S HN 0.747 nan 8.310 nan 0.000 0.517 280 D N 1.627 122.095 120.400 0.113 0.000 2.358 280 D HA 0.378 5.016 4.640 -0.003 0.000 0.224 280 D C 0.479 176.867 176.300 0.148 0.000 1.123 280 D CA -0.092 53.974 54.000 0.111 0.000 0.833 280 D CB -0.218 40.637 40.800 0.091 0.000 0.946 280 D HN 0.462 nan 8.370 nan 0.000 0.505 281 A N 0.392 123.328 122.820 0.193 0.000 2.351 281 A HA 0.239 4.557 4.320 -0.003 0.000 0.257 281 A C -0.154 177.576 177.584 0.243 0.000 1.087 281 A CA -0.477 51.720 52.037 0.266 0.000 0.798 281 A CB 0.185 19.395 19.000 0.350 0.000 1.033 281 A HN 0.146 nan 8.150 nan 0.000 0.488 282 D N 1.500 122.073 120.400 0.289 0.000 2.346 282 D HA 0.185 4.823 4.640 -0.003 0.000 0.260 282 D C 1.117 177.583 176.300 0.276 0.000 1.252 282 D CA -0.073 54.080 54.000 0.255 0.000 0.895 282 D CB 0.339 41.294 40.800 0.259 0.000 1.097 282 D HN 0.444 nan 8.370 nan 0.000 0.489 283 M N 3.554 123.270 119.600 0.193 0.000 2.082 283 M HA -0.194 4.284 4.480 -0.003 0.000 0.258 283 M C 1.102 177.470 176.300 0.113 0.000 1.071 283 M CA 1.860 57.255 55.300 0.157 0.000 1.103 283 M CB -0.255 32.409 32.600 0.106 0.000 1.307 283 M HN 0.427 nan 8.290 nan 0.000 0.409 284 D N -0.886 119.581 120.400 0.112 0.000 2.123 284 D HA -0.251 4.387 4.640 -0.003 0.000 0.196 284 D C 1.855 178.242 176.300 0.144 0.000 0.992 284 D CA 1.519 55.570 54.000 0.085 0.000 0.833 284 D CB -0.784 40.075 40.800 0.097 0.000 0.954 284 D HN 0.672 nan 8.370 nan 0.000 0.455 285 W N 1.657 122.983 121.300 0.043 0.000 2.378 285 W HA -0.126 4.532 4.660 -0.003 0.000 0.313 285 W C 2.204 178.757 176.519 0.058 0.000 1.197 285 W CA 1.502 58.897 57.345 0.083 0.000 1.304 285 W CB -0.116 29.436 29.460 0.154 0.000 1.148 285 W HN -0.020 nan 8.180 nan 0.000 0.494 286 A N 0.364 123.226 122.820 0.070 0.000 1.978 286 A HA -0.172 4.146 4.320 -0.003 0.000 0.220 286 A C 2.029 179.476 177.584 -0.229 0.000 1.170 286 A CA 2.068 53.934 52.037 -0.286 0.000 0.636 286 A CB -1.059 17.942 19.000 0.001 0.000 0.810 286 A HN 0.180 nan 8.150 nan 0.000 0.448 287 V N -0.294 119.507 119.914 -0.189 0.000 2.323 287 V HA -0.189 3.929 4.120 -0.003 0.000 0.244 287 V C 2.606 178.545 176.094 -0.259 0.000 1.041 287 V CA 2.311 64.368 62.300 -0.404 0.000 1.025 287 V CB -0.544 30.989 31.823 -0.483 0.000 0.656 287 V HN 0.685 nan 8.190 nan 0.000 0.451 288 E N -0.094 119.971 120.200 -0.226 0.000 2.110 288 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 288 E C 2.253 178.754 176.600 -0.165 0.000 0.988 288 E CA 1.319 57.612 56.400 -0.179 0.000 0.804 288 E CB -0.202 29.391 29.700 -0.179 0.000 0.745 288 E HN 0.480 nan 8.360 nan 0.000 0.458 289 Q N -0.455 119.125 119.800 -0.366 0.000 2.123 289 Q HA 0.024 4.362 4.340 -0.003 0.000 0.199 289 Q C 2.103 178.026 176.000 -0.128 0.000 0.966 289 Q CA 1.305 56.935 55.803 -0.287 0.000 0.845 289 Q CB -0.348 28.121 28.738 -0.448 0.000 0.907 289 Q HN 0.381 nan 8.270 nan 0.000 0.439 290 A N 0.052 122.767 122.820 -0.176 0.000 1.930 290 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 290 A C 1.915 179.498 177.584 -0.002 0.000 1.175 290 A CA 1.843 53.830 52.037 -0.085 0.000 0.627 290 A CB -0.734 18.351 19.000 0.142 0.000 0.815 290 A HN 0.450 nan 8.150 nan 0.000 0.443 291 H N -1.499 117.576 119.070 0.008 0.000 2.293 291 H HA -0.156 4.398 4.556 -0.003 0.000 0.300 291 H C 1.732 177.195 175.328 0.225 0.000 1.082 291 H CA 2.257 58.411 56.048 0.177 0.000 1.308 291 H CB -0.439 29.372 29.762 0.083 0.000 1.375 291 H HN 0.470 nan 8.280 nan 0.000 0.495 292 F N 0.702 120.693 119.950 0.067 0.000 2.126 292 F HA -0.225 4.300 4.527 -0.003 0.000 0.299 292 F C 2.517 178.278 175.800 -0.066 0.000 1.096 292 F CA 1.537 59.554 58.000 0.028 0.000 1.255 292 F CB -0.597 38.388 39.000 -0.025 0.000 0.997 292 F HN 0.306 nan 8.300 nan 0.000 0.479 293 A N 0.585 123.229 122.820 -0.293 0.000 1.940 293 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 293 A C 2.220 179.483 177.584 -0.536 0.000 1.176 293 A CA 1.877 53.495 52.037 -0.699 0.000 0.631 293 A CB -0.969 17.346 19.000 -1.142 0.000 0.814 293 A HN 0.554 nan 8.150 nan 0.000 0.446 294 L N -2.238 118.724 121.223 -0.435 0.000 2.200 294 L HA 0.177 4.515 4.340 -0.003 0.000 0.200 294 L C 2.089 178.651 176.870 -0.514 0.000 1.072 294 L CA 1.583 56.123 54.840 -0.499 0.000 0.787 294 L CB -0.774 40.893 42.059 -0.654 0.000 0.957 294 L HN 0.411 nan 8.230 nan 0.000 0.459 295 F N -0.520 119.236 119.950 -0.323 0.000 2.615 295 F HA -0.045 4.481 4.527 -0.003 0.000 0.297 295 F C 1.168 176.837 175.800 -0.218 0.000 1.124 295 F CA -0.169 57.650 58.000 -0.302 0.000 1.451 295 F CB -0.317 38.394 39.000 -0.481 0.000 1.103 295 F HN -0.069 nan 8.300 nan 0.000 0.569 296 F N 2.087 121.897 119.950 -0.234 0.000 2.642 296 F HA -0.108 4.418 4.527 -0.003 0.000 0.371 296 F C 1.264 176.960 175.800 -0.175 0.000 1.120 296 F CA 0.087 57.943 58.000 -0.240 0.000 1.331 296 F CB 0.119 38.795 39.000 -0.540 0.000 1.044 296 F HN 0.102 nan 8.300 nan 0.000 0.594 297 N N 3.109 121.176 118.700 -1.056 0.000 2.727 297 N HA -0.305 4.433 4.740 -0.003 0.000 0.249 297 N C 0.046 175.307 175.510 -0.415 0.000 1.048 297 N CA 1.409 53.983 53.050 -0.794 0.000 0.714 297 N CB -1.037 36.997 38.487 -0.755 0.000 0.959 297 N HN 0.750 nan 8.380 nan 0.000 0.544 298 Q N -2.398 117.239 119.800 -0.272 0.000 2.468 298 Q HA -0.182 4.156 4.340 -0.003 0.000 0.256 298 Q C 1.160 177.082 176.000 -0.131 0.000 0.984 298 Q CA 2.214 57.939 55.803 -0.130 0.000 1.110 298 Q CB -1.782 26.887 28.738 -0.116 0.000 1.527 298 Q HN 1.172 nan 8.270 nan 0.000 0.535 299 G N -1.066 107.616 108.800 -0.197 0.000 2.184 299 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.264 299 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.264 299 G C 0.128 174.758 174.900 -0.450 0.000 0.975 299 G CA 0.362 45.300 45.100 -0.269 0.000 0.642 299 G HN 0.432 nan 8.290 nan 0.000 0.536 300 Q N 0.136 119.621 119.800 -0.525 0.000 3.207 300 Q HA 0.470 4.808 4.340 -0.003 0.000 0.335 300 Q C -0.224 175.136 176.000 -1.067 0.000 1.374 300 Q CA -0.069 55.125 55.803 -1.015 0.000 1.023 300 Q CB 0.171 28.688 28.738 -0.368 0.000 1.576 300 Q HN 0.445 nan 8.270 nan 0.000 0.515 301 C N -0.520 118.250 119.300 -0.885 0.000 2.431 301 C HA 0.233 4.692 4.460 -0.003 0.000 0.321 301 C C 1.645 176.622 174.990 -0.021 0.000 1.202 301 C CA -0.670 58.209 59.018 -0.232 0.000 1.398 301 C CB 1.856 29.639 27.740 0.070 0.000 2.047 301 C HN 0.627 nan 8.230 nan 0.000 0.465 302 S N 1.020 116.901 115.700 0.301 0.000 2.387 302 S HA -0.182 4.286 4.470 -0.003 0.000 0.230 302 S C 1.538 176.296 174.600 0.264 0.000 1.035 302 S CA 1.987 60.398 58.200 0.351 0.000 1.014 302 S CB -0.205 63.185 63.200 0.317 0.000 0.836 302 S HN 0.991 nan 8.310 nan 0.000 0.466 303 C N 1.624 121.142 119.300 0.363 0.000 2.625 303 C HA 0.764 5.222 4.460 -0.003 0.000 0.285 303 C C 1.132 176.379 174.990 0.428 0.000 1.279 303 C CA -1.471 57.820 59.018 0.455 0.000 1.698 303 C CB -2.092 26.100 27.740 0.752 0.000 1.821 303 C HN 0.432 nan 8.230 nan 0.000 0.600 304 A N 1.210 124.167 122.820 0.228 0.000 2.587 304 A HA 0.416 4.734 4.320 -0.003 0.000 0.235 304 A C 1.174 178.825 177.584 0.111 0.000 1.044 304 A CA 0.849 52.941 52.037 0.093 0.000 0.754 304 A CB -0.152 18.799 19.000 -0.082 0.000 0.968 304 A HN 1.155 nan 8.150 nan 0.000 0.509 305 G N 1.494 110.248 108.800 -0.077 0.000 3.102 305 G HA2 0.330 4.289 3.960 -0.003 0.000 0.264 305 G HA3 0.330 4.289 3.960 -0.003 0.000 0.264 305 G C 0.891 175.723 174.900 -0.114 0.000 0.788 305 G CA 0.399 45.437 45.100 -0.104 0.000 2.029 305 G HN 1.207 nan 8.290 nan 0.000 0.608 306 S N 0.428 116.099 115.700 -0.049 0.000 2.593 306 S HA 0.194 4.662 4.470 -0.003 0.000 0.217 306 S C 0.916 175.469 174.600 -0.079 0.000 0.966 306 S CA -0.357 57.785 58.200 -0.097 0.000 0.914 306 S CB 0.408 63.554 63.200 -0.091 0.000 0.776 306 S HN 0.404 nan 8.310 nan 0.000 0.523 307 R N 1.618 122.091 120.500 -0.045 0.000 2.407 307 R HA 0.322 4.660 4.340 -0.003 0.000 0.298 307 R C -1.247 174.948 176.300 -0.175 0.000 1.166 307 R CA -0.129 55.884 56.100 -0.145 0.000 1.006 307 R CB 1.433 31.699 30.300 -0.057 0.000 1.145 307 R HN 0.114 nan 8.270 nan 0.000 0.538 308 T N 4.217 118.639 114.554 -0.221 0.000 2.794 308 T HA 0.285 4.633 4.350 -0.003 0.000 0.304 308 T C -0.226 174.362 174.700 -0.186 0.000 0.973 308 T CA -0.145 61.880 62.100 -0.124 0.000 0.972 308 T CB -0.108 68.723 68.868 -0.062 0.000 0.952 308 T HN 0.184 nan 8.240 nan 0.000 0.509 309 F N 2.557 122.545 119.950 0.062 0.000 2.420 309 F HA 0.468 4.993 4.527 -0.003 0.000 0.352 309 F C 0.349 176.312 175.800 0.271 0.000 1.108 309 F CA -0.767 57.347 58.000 0.190 0.000 1.162 309 F CB 0.874 39.910 39.000 0.060 0.000 1.118 309 F HN 0.171 nan 8.300 nan 0.000 0.510 310 V N 3.564 123.721 119.914 0.405 0.000 2.531 310 V HA 0.270 4.388 4.120 -0.003 0.000 0.301 310 V C -0.195 175.795 176.094 -0.172 0.000 1.034 310 V CA -1.164 61.176 62.300 0.065 0.000 0.865 310 V CB 1.581 33.269 31.823 -0.224 0.000 0.995 310 V HN 0.675 nan 8.190 nan 0.000 0.424 311 Q N 2.400 121.890 119.800 -0.516 0.000 2.330 311 Q HA 0.039 4.377 4.340 -0.003 0.000 0.279 311 Q C 1.475 177.271 176.000 -0.341 0.000 1.024 311 Q CA 0.389 55.651 55.803 -0.903 0.000 0.900 311 Q CB 0.850 29.217 28.738 -0.619 0.000 1.221 311 Q HN 0.930 nan 8.270 nan 0.000 0.396 312 E N 2.232 122.244 120.200 -0.314 0.000 2.130 312 E HA -0.301 4.047 4.350 -0.003 0.000 0.196 312 E C 0.243 176.827 176.600 -0.026 0.000 0.998 312 E CA 1.900 58.227 56.400 -0.123 0.000 0.806 312 E CB -0.027 29.594 29.700 -0.131 0.000 0.738 312 E HN 0.673 nan 8.360 nan 0.000 0.459 313 D N 0.870 121.240 120.400 -0.050 0.000 2.310 313 D HA -0.062 4.576 4.640 -0.003 0.000 0.212 313 D C 1.807 178.129 176.300 0.036 0.000 0.965 313 D CA 1.369 55.367 54.000 -0.004 0.000 0.879 313 D CB -0.008 40.785 40.800 -0.012 0.000 0.921 313 D HN 0.657 nan 8.370 nan 0.000 0.510 314 I N -4.117 116.482 120.570 0.048 0.000 4.240 314 I HA 0.218 4.387 4.170 -0.003 0.000 0.331 314 I C 1.507 177.704 176.117 0.135 0.000 1.381 314 I CA -0.566 60.786 61.300 0.087 0.000 1.136 314 I CB -0.039 38.013 38.000 0.086 0.000 1.137 314 I HN -0.209 nan 8.210 nan 0.000 0.411 315 Y N 2.899 123.204 120.300 0.009 0.000 2.053 315 Y HA -0.314 4.234 4.550 -0.003 0.000 0.277 315 Y C 2.098 178.058 175.900 0.100 0.000 1.159 315 Y CA 2.436 60.557 58.100 0.036 0.000 1.125 315 Y CB -0.101 38.355 38.460 -0.006 0.000 0.969 315 Y HN 0.203 nan 8.280 nan 0.000 0.492 316 D N -0.025 120.505 120.400 0.216 0.000 2.104 316 D HA -0.227 4.411 4.640 -0.003 0.000 0.194 316 D C 2.105 178.420 176.300 0.024 0.000 0.994 316 D CA 1.823 55.895 54.000 0.121 0.000 0.830 316 D CB -0.470 40.417 40.800 0.144 0.000 0.959 316 D HN 0.647 nan 8.370 nan 0.000 0.452 317 E N -0.561 119.669 120.200 0.050 0.000 2.072 317 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 317 E C 2.090 178.693 176.600 0.005 0.000 0.985 317 E CA 0.429 56.844 56.400 0.026 0.000 0.801 317 E CB -0.243 29.483 29.700 0.044 0.000 0.750 317 E HN 0.224 nan 8.360 nan 0.000 0.452 318 F N 0.775 120.664 119.950 -0.103 0.000 2.095 318 F HA -0.228 4.297 4.527 -0.003 0.000 0.298 318 F C 2.043 177.741 175.800 -0.170 0.000 1.104 318 F CA 1.473 59.398 58.000 -0.126 0.000 1.232 318 F CB -0.169 38.753 39.000 -0.129 0.000 0.987 318 F HN -0.097 nan 8.300 nan 0.000 0.475 319 V N 0.589 120.476 119.914 -0.044 0.000 2.261 319 V HA -0.290 3.828 4.120 -0.003 0.000 0.246 319 V C 2.480 178.499 176.094 -0.124 0.000 1.047 319 V CA 2.174 64.398 62.300 -0.127 0.000 1.015 319 V CB -0.819 30.838 31.823 -0.277 0.000 0.642 319 V HN 0.401 nan 8.190 nan 0.000 0.446 320 E N 0.975 121.114 120.200 -0.101 0.000 2.086 320 E HA -0.306 4.043 4.350 -0.003 0.000 0.205 320 E C 2.375 178.902 176.600 -0.121 0.000 1.027 320 E CA 2.137 58.487 56.400 -0.083 0.000 0.830 320 E CB -0.194 29.474 29.700 -0.053 0.000 0.751 320 E HN 0.570 nan 8.360 nan 0.000 0.456 321 R N -0.174 120.223 120.500 -0.172 0.000 2.115 321 R HA 0.007 4.345 4.340 -0.003 0.000 0.230 321 R C 2.746 178.885 176.300 -0.267 0.000 1.111 321 R CA 1.200 57.170 56.100 -0.217 0.000 0.976 321 R CB -0.110 30.035 30.300 -0.258 0.000 0.870 321 R HN 0.069 nan 8.270 nan 0.000 0.445 322 S N 0.217 115.729 115.700 -0.313 0.000 2.371 322 S HA -0.061 4.407 4.470 -0.003 0.000 0.224 322 S C 2.063 176.588 174.600 -0.125 0.000 1.029 322 S CA 0.876 58.924 58.200 -0.254 0.000 0.978 322 S CB 0.015 63.075 63.200 -0.232 0.000 0.833 322 S HN 0.051 nan 8.310 nan 0.000 0.466 323 V N 2.160 122.011 119.914 -0.105 0.000 2.343 323 V HA -0.203 3.915 4.120 -0.003 0.000 0.247 323 V C 2.639 178.672 176.094 -0.101 0.000 1.051 323 V CA 1.730 63.984 62.300 -0.076 0.000 1.036 323 V CB -1.154 30.631 31.823 -0.062 0.000 0.654 323 V HN 0.532 nan 8.190 nan 0.000 0.451 324 A N 0.225 122.974 122.820 -0.119 0.000 1.933 324 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 324 A C 2.302 179.785 177.584 -0.169 0.000 1.175 324 A CA 2.200 54.161 52.037 -0.126 0.000 0.628 324 A CB -0.501 18.428 19.000 -0.119 0.000 0.814 324 A HN 0.473 nan 8.150 nan 0.000 0.444 325 R N 0.016 120.383 120.500 -0.223 0.000 2.090 325 R HA 0.077 4.415 4.340 -0.003 0.000 0.228 325 R C 2.102 178.155 176.300 -0.413 0.000 1.110 325 R CA 1.787 57.671 56.100 -0.360 0.000 0.973 325 R CB -0.764 29.262 30.300 -0.458 0.000 0.869 325 R HN 0.365 nan 8.270 nan 0.000 0.440 326 A N 0.630 123.309 122.820 -0.235 0.000 1.929 326 A HA -0.073 4.245 4.320 -0.003 0.000 0.216 326 A C 1.897 179.374 177.584 -0.179 0.000 1.176 326 A CA 1.337 53.265 52.037 -0.182 0.000 0.628 326 A CB -0.334 18.610 19.000 -0.093 0.000 0.816 326 A HN 0.315 nan 8.150 nan 0.000 0.444 327 K N 0.243 120.559 120.400 -0.140 0.000 2.283 327 K HA -0.079 4.239 4.320 -0.003 0.000 0.202 327 K C 1.983 178.515 176.600 -0.114 0.000 1.048 327 K CA 1.354 57.574 56.287 -0.111 0.000 0.948 327 K CB -0.087 32.359 32.500 -0.089 0.000 0.742 327 K HN 0.613 nan 8.250 nan 0.000 0.458 328 S N 0.553 116.168 115.700 -0.143 0.000 2.575 328 S HA 0.006 4.474 4.470 -0.003 0.000 0.215 328 S C 0.721 175.246 174.600 -0.125 0.000 0.966 328 S CA -0.363 57.761 58.200 -0.128 0.000 0.911 328 S CB 0.039 63.156 63.200 -0.137 0.000 0.780 328 S HN 0.115 nan 8.310 nan 0.000 0.514 329 R N 2.032 122.446 120.500 -0.144 0.000 2.343 329 R HA 0.239 4.578 4.340 -0.003 0.000 0.326 329 R C -0.902 175.357 176.300 -0.068 0.000 1.055 329 R CA -0.201 55.837 56.100 -0.104 0.000 0.961 329 R CB 0.191 30.417 30.300 -0.123 0.000 0.978 329 R HN 0.202 nan 8.270 nan 0.000 0.443 330 V N 6.354 126.243 119.914 -0.043 0.000 2.425 330 V HA 0.019 4.137 4.120 -0.003 0.000 0.276 330 V C 0.260 176.348 176.094 -0.009 0.000 1.017 330 V CA 0.055 62.337 62.300 -0.030 0.000 1.062 330 V CB 0.863 32.673 31.823 -0.021 0.000 0.997 330 V HN 0.450 nan 8.190 nan 0.000 0.476 331 V N 5.252 125.159 119.914 -0.012 0.000 2.435 331 V HA 0.990 5.108 4.120 -0.003 0.000 0.290 331 V C 0.703 176.776 176.094 -0.036 0.000 1.030 331 V CA 0.719 63.038 62.300 0.032 0.000 0.881 331 V CB 1.014 32.875 31.823 0.063 0.000 0.983 331 V HN 1.145 nan 8.190 nan 0.000 0.445 332 G N 3.759 112.567 108.800 0.014 0.000 2.455 332 G HA2 0.047 4.006 3.960 -0.003 0.000 0.223 332 G HA3 0.047 4.006 3.960 -0.003 0.000 0.223 332 G C -0.844 174.081 174.900 0.042 0.000 1.226 332 G CA -0.718 44.270 45.100 -0.187 0.000 0.948 332 G HN 0.595 nan 8.290 nan 0.000 0.478 333 N N 1.949 120.638 118.700 -0.019 0.000 2.434 333 N HA 0.240 4.978 4.740 -0.003 0.000 0.268 333 N C -1.195 174.371 175.510 0.094 0.000 1.256 333 N CA -1.326 51.781 53.050 0.094 0.000 0.914 333 N CB 1.450 39.979 38.487 0.071 0.000 1.088 333 N HN 0.009 nan 8.380 nan 0.000 0.478 334 P HA -0.104 nan 4.420 nan 0.000 0.220 334 P C 0.488 177.674 177.300 -0.190 0.000 1.144 334 P CA 1.302 64.331 63.100 -0.118 0.000 0.800 334 P CB -0.009 31.519 31.700 -0.286 0.000 0.772 335 F N -1.684 118.296 119.950 0.050 0.000 2.765 335 F HA 0.081 4.606 4.527 -0.003 0.000 0.302 335 F C 1.076 176.881 175.800 0.008 0.000 1.111 335 F CA -0.133 57.873 58.000 0.011 0.000 1.359 335 F CB -0.109 38.853 39.000 -0.064 0.000 1.097 335 F HN -0.176 nan 8.300 nan 0.000 0.577 336 D N 0.236 120.725 120.400 0.148 0.000 2.317 336 D HA 0.003 4.641 4.640 -0.003 0.000 0.252 336 D C 1.311 177.661 176.300 0.083 0.000 1.174 336 D CA 0.204 54.258 54.000 0.090 0.000 0.866 336 D CB 1.352 42.182 40.800 0.049 0.000 1.127 336 D HN 0.130 nan 8.370 nan 0.000 0.467 337 S N 3.764 119.514 115.700 0.083 0.000 2.420 337 S HA -0.245 4.223 4.470 -0.003 0.000 0.237 337 S C 1.605 176.237 174.600 0.054 0.000 1.023 337 S CA 1.001 59.249 58.200 0.081 0.000 0.991 337 S CB -0.051 63.189 63.200 0.066 0.000 0.792 337 S HN 0.549 nan 8.310 nan 0.000 0.488 338 K N 1.017 121.440 120.400 0.037 0.000 2.400 338 K HA 0.128 4.446 4.320 -0.003 0.000 0.194 338 K C -0.162 176.450 176.600 0.020 0.000 1.033 338 K CA 0.260 56.560 56.287 0.022 0.000 1.021 338 K CB -0.023 32.481 32.500 0.008 0.000 0.808 338 K HN 0.291 nan 8.250 nan 0.000 0.505 339 T N 1.267 115.837 114.554 0.027 0.000 2.834 339 T HA 0.031 4.379 4.350 -0.003 0.000 0.298 339 T C 0.571 175.287 174.700 0.028 0.000 0.966 339 T CA 0.192 62.307 62.100 0.025 0.000 1.141 339 T CB 1.194 70.082 68.868 0.034 0.000 0.905 339 T HN 0.211 nan 8.240 nan 0.000 0.535 340 E N 1.804 122.019 120.200 0.025 0.000 2.251 340 E HA 0.047 4.395 4.350 -0.003 0.000 0.194 340 E C 0.797 177.408 176.600 0.018 0.000 0.964 340 E CA 0.216 56.636 56.400 0.033 0.000 0.868 340 E CB 0.540 30.264 29.700 0.040 0.000 0.828 340 E HN 0.552 nan 8.360 nan 0.000 0.481 341 Q N 0.297 120.113 119.800 0.027 0.000 2.290 341 Q HA 0.405 4.743 4.340 -0.003 0.000 0.269 341 Q C -0.469 175.588 176.000 0.094 0.000 1.016 341 Q CA -0.624 55.198 55.803 0.031 0.000 0.754 341 Q CB 1.676 30.439 28.738 0.042 0.000 1.247 341 Q HN 0.129 nan 8.270 nan 0.000 0.451 342 G N 3.315 112.135 108.800 0.034 0.000 2.509 342 G HA2 0.544 4.502 3.960 -0.003 0.000 0.269 342 G HA3 0.544 4.502 3.960 -0.003 0.000 0.269 342 G C -2.500 172.339 174.900 -0.101 0.000 1.416 342 G CA -0.930 44.200 45.100 0.051 0.000 1.052 342 G HN 0.562 nan 8.290 nan 0.000 0.542 343 P HA 0.234 nan 4.420 nan 0.000 0.278 343 P C -0.825 176.319 177.300 -0.260 0.000 1.266 343 P CA -0.534 62.141 63.100 -0.710 0.000 0.807 343 P CB 0.881 31.879 31.700 -1.170 0.000 1.094 344 Q N -0.076 119.659 119.800 -0.107 0.000 2.368 344 Q HA 0.075 4.413 4.340 -0.003 0.000 0.237 344 Q C 1.292 177.193 176.000 -0.165 0.000 0.987 344 Q CA -0.378 55.390 55.803 -0.058 0.000 0.896 344 Q CB 0.388 29.165 28.738 0.065 0.000 1.241 344 Q HN 0.188 nan 8.270 nan 0.000 0.485 345 V N 0.773 120.505 119.914 -0.303 0.000 2.407 345 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 345 V C 0.288 176.109 176.094 -0.454 0.000 1.055 345 V CA 2.668 64.706 62.300 -0.437 0.000 1.049 345 V CB -0.108 31.190 31.823 -0.876 0.000 0.662 345 V HN 0.992 nan 8.190 nan 0.000 0.455 346 D N -3.423 116.608 120.400 -0.614 0.000 2.768 346 D HA 0.110 4.748 4.640 -0.003 0.000 0.327 346 D C 0.661 176.264 176.300 -1.163 0.000 1.302 346 D CA -0.058 53.454 54.000 -0.814 0.000 0.897 346 D CB 0.612 41.099 40.800 -0.522 0.000 1.420 346 D HN -0.033 nan 8.370 nan 0.000 0.494 347 E N -0.777 118.777 120.200 -1.077 0.000 2.107 347 E HA -0.116 4.232 4.350 -0.003 0.000 0.191 347 E C 1.167 177.624 176.600 -0.239 0.000 0.982 347 E CA 1.538 57.537 56.400 -0.669 0.000 0.809 347 E CB -0.054 29.503 29.700 -0.239 0.000 0.756 347 E HN 0.512 nan 8.360 nan 0.000 0.459 348 T N 1.225 115.640 114.554 -0.232 0.000 2.720 348 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 348 T C 1.779 176.427 174.700 -0.088 0.000 1.037 348 T CA 1.099 63.122 62.100 -0.128 0.000 1.144 348 T CB -0.124 68.664 68.868 -0.133 0.000 0.864 348 T HN 0.140 nan 8.240 nan 0.000 0.444 349 Q N 0.167 119.883 119.800 -0.139 0.000 2.016 349 Q HA 0.010 4.348 4.340 -0.003 0.000 0.200 349 Q C 2.077 178.093 176.000 0.027 0.000 0.978 349 Q CA 1.106 56.881 55.803 -0.046 0.000 0.833 349 Q CB -0.848 27.817 28.738 -0.122 0.000 0.895 349 Q HN 0.520 nan 8.270 nan 0.000 0.427 350 F N 2.118 121.961 119.950 -0.178 0.000 2.045 350 F HA -0.304 4.221 4.527 -0.003 0.000 0.297 350 F C 2.100 177.893 175.800 -0.012 0.000 1.114 350 F CA 1.905 59.857 58.000 -0.079 0.000 1.207 350 F CB -0.088 38.852 39.000 -0.100 0.000 0.964 350 F HN 0.014 nan 8.300 nan 0.000 0.486 351 K N -0.132 120.288 120.400 0.033 0.000 2.057 351 K HA -0.217 4.101 4.320 -0.003 0.000 0.207 351 K C 2.227 178.781 176.600 -0.078 0.000 1.049 351 K CA 1.585 57.843 56.287 -0.048 0.000 0.931 351 K CB -0.322 32.192 32.500 0.022 0.000 0.714 351 K HN 0.264 nan 8.250 nan 0.000 0.440 352 K N 1.308 121.687 120.400 -0.035 0.000 2.097 352 K HA -0.105 4.214 4.320 -0.003 0.000 0.206 352 K C 2.043 178.669 176.600 0.043 0.000 1.049 352 K CA 1.030 57.300 56.287 -0.027 0.000 0.933 352 K CB -0.021 32.503 32.500 0.040 0.000 0.717 352 K HN 0.050 nan 8.250 nan 0.000 0.442 353 I N 1.135 121.753 120.570 0.081 0.000 2.179 353 I HA -0.309 3.859 4.170 -0.003 0.000 0.242 353 I C 2.155 178.308 176.117 0.060 0.000 1.088 353 I CA 1.141 62.522 61.300 0.135 0.000 1.357 353 I CB -0.254 37.787 38.000 0.068 0.000 1.051 353 I HN 0.167 nan 8.210 nan 0.000 0.409 354 L N 0.539 121.704 121.223 -0.096 0.000 2.127 354 L HA -0.168 4.170 4.340 -0.003 0.000 0.211 354 L C 2.634 179.480 176.870 -0.041 0.000 1.089 354 L CA 1.425 56.202 54.840 -0.106 0.000 0.757 354 L CB -1.111 40.812 42.059 -0.227 0.000 0.899 354 L HN 0.356 nan 8.230 nan 0.000 0.434 355 G N -1.022 107.734 108.800 -0.073 0.000 2.421 355 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.216 355 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.216 355 G C 1.360 176.201 174.900 -0.099 0.000 1.171 355 G CA 0.518 45.543 45.100 -0.124 0.000 0.775 355 G HN 0.295 nan 8.290 nan 0.000 0.543 356 Y N 0.549 120.853 120.300 0.005 0.000 2.224 356 Y HA -0.019 4.529 4.550 -0.003 0.000 0.289 356 Y C 2.785 178.703 175.900 0.030 0.000 1.146 356 Y CA 0.609 58.715 58.100 0.009 0.000 1.182 356 Y CB -0.073 38.401 38.460 0.024 0.000 0.983 356 Y HN 0.115 nan 8.280 nan 0.000 0.524 357 I N 0.131 120.849 120.570 0.247 0.000 2.127 357 I HA -0.386 3.782 4.170 -0.003 0.000 0.241 357 I C 2.487 178.745 176.117 0.236 0.000 1.075 357 I CA 1.739 63.228 61.300 0.316 0.000 1.334 357 I CB -0.525 37.612 38.000 0.228 0.000 1.040 357 I HN 0.387 nan 8.210 nan 0.000 0.405 358 N N 0.398 119.169 118.700 0.118 0.000 2.166 358 N HA -0.173 4.565 4.740 -0.003 0.000 0.186 358 N C 1.701 177.234 175.510 0.039 0.000 1.019 358 N CA 1.961 55.054 53.050 0.072 0.000 0.856 358 N CB 0.086 38.588 38.487 0.025 0.000 0.993 358 N HN 0.302 nan 8.380 nan 0.000 0.426 359 T N -0.238 114.325 114.554 0.014 0.000 2.746 359 T HA -0.075 4.273 4.350 -0.003 0.000 0.267 359 T C 1.810 176.473 174.700 -0.062 0.000 1.039 359 T CA 1.300 63.392 62.100 -0.014 0.000 1.142 359 T CB -0.763 68.106 68.868 0.001 0.000 0.866 359 T HN 0.438 nan 8.240 nan 0.000 0.444 360 G N 1.744 110.458 108.800 -0.144 0.000 2.446 360 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.217 360 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.217 360 G C 1.612 176.362 174.900 -0.249 0.000 1.168 360 G CA 0.836 45.657 45.100 -0.464 0.000 0.771 360 G HN 0.431 nan 8.290 nan 0.000 0.551 361 K N 0.074 120.474 120.400 0.000 0.000 2.026 361 K HA -0.107 4.211 4.320 -0.003 0.000 0.208 361 K C 2.793 179.415 176.600 0.037 0.000 1.048 361 K CA 1.449 57.798 56.287 0.103 0.000 0.929 361 K CB -0.242 32.348 32.500 0.150 0.000 0.713 361 K HN 0.368 nan 8.250 nan 0.000 0.439 362 Q N 0.729 120.537 119.800 0.015 0.000 2.112 362 Q HA -0.210 4.128 4.340 -0.003 0.000 0.206 362 Q C 1.639 177.636 176.000 -0.005 0.000 0.987 362 Q CA 1.517 57.323 55.803 0.006 0.000 0.858 362 Q CB -0.087 28.650 28.738 -0.001 0.000 0.905 362 Q HN 0.406 nan 8.270 nan 0.000 0.420 363 E N -0.975 119.208 120.200 -0.028 0.000 2.482 363 E HA -0.006 4.342 4.350 -0.003 0.000 0.196 363 E C 0.796 177.382 176.600 -0.023 0.000 1.047 363 E CA 0.339 56.719 56.400 -0.032 0.000 0.869 363 E CB 0.268 29.934 29.700 -0.057 0.000 0.836 363 E HN 0.546 nan 8.360 nan 0.000 0.520 364 G N 0.914 109.708 108.800 -0.009 0.000 2.144 364 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.218 364 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.218 364 G C 0.345 175.262 174.900 0.028 0.000 0.988 364 G CA -0.085 45.024 45.100 0.016 0.000 0.659 364 G HN 0.451 nan 8.290 nan 0.000 0.522 365 A N -0.068 122.752 122.820 -0.000 0.000 2.425 365 A HA 0.591 4.909 4.320 -0.003 0.000 0.242 365 A C 0.651 178.358 177.584 0.206 0.000 1.077 365 A CA 0.828 52.894 52.037 0.047 0.000 0.781 365 A CB 0.409 19.306 19.000 -0.171 0.000 1.020 365 A HN 0.639 nan 8.150 nan 0.000 0.494 366 K N 1.832 122.390 120.400 0.263 0.000 2.264 366 K HA 0.376 4.694 4.320 -0.003 0.000 0.277 366 K C -0.977 175.774 176.600 0.253 0.000 1.067 366 K CA -0.589 55.835 56.287 0.227 0.000 0.900 366 K CB 0.428 33.023 32.500 0.159 0.000 1.124 366 K HN 0.556 nan 8.250 nan 0.000 0.469 367 L N 6.204 127.533 121.223 0.177 0.000 2.418 367 L HA 0.098 4.437 4.340 -0.003 0.000 0.274 367 L C 0.119 176.957 176.870 -0.054 0.000 1.135 367 L CA 0.614 55.420 54.840 -0.055 0.000 0.870 367 L CB 0.483 42.514 42.059 -0.047 0.000 1.154 367 L HN 0.818 nan 8.230 nan 0.000 0.462 368 L N 4.804 125.962 121.223 -0.109 0.000 2.575 368 L HA 0.268 4.606 4.340 -0.003 0.000 0.228 368 L C 0.258 177.086 176.870 -0.070 0.000 1.075 368 L CA 0.118 54.926 54.840 -0.054 0.000 0.867 368 L CB 0.108 42.152 42.059 -0.025 0.000 1.097 368 L HN 0.827 nan 8.230 nan 0.000 0.485 369 C N -3.263 115.969 119.300 -0.112 0.000 3.253 369 C HA 0.708 5.166 4.460 -0.003 0.000 0.342 369 C C 0.767 175.693 174.990 -0.108 0.000 1.306 369 C CA -0.633 58.332 59.018 -0.089 0.000 1.207 369 C CB 0.803 28.504 27.740 -0.066 0.000 1.479 369 C HN 0.623 nan 8.230 nan 0.000 0.469 370 G N 0.992 109.749 108.800 -0.072 0.000 2.583 370 G HA2 0.336 4.294 3.960 -0.003 0.000 0.292 370 G HA3 0.336 4.294 3.960 -0.003 0.000 0.292 370 G C 1.450 176.311 174.900 -0.065 0.000 1.203 370 G CA 2.672 47.739 45.100 -0.055 0.000 0.987 370 G HN 3.344 nan 8.290 nan 0.000 0.554 371 G N -2.161 106.601 108.800 -0.063 0.000 2.195 371 G HA2 0.448 4.406 3.960 -0.003 0.000 0.224 371 G HA3 0.448 4.406 3.960 -0.003 0.000 0.224 371 G C 1.439 176.337 174.900 -0.004 0.000 0.990 371 G CA 0.974 46.043 45.100 -0.052 0.000 0.639 371 G HN 2.625 nan 8.290 nan 0.000 0.514 372 G N -0.963 107.838 108.800 0.002 0.000 2.827 372 G HA2 0.656 4.614 3.960 -0.003 0.000 0.296 372 G HA3 0.656 4.614 3.960 -0.003 0.000 0.296 372 G C -0.318 174.604 174.900 0.037 0.000 1.362 372 G CA -0.664 44.443 45.100 0.012 0.000 0.809 372 G HN 0.639 nan 8.290 nan 0.000 0.522 373 I N 1.028 121.638 120.570 0.066 0.000 2.752 373 I HA 0.235 4.403 4.170 -0.003 0.000 0.287 373 I C 1.410 177.614 176.117 0.145 0.000 1.188 373 I CA 0.157 61.552 61.300 0.159 0.000 1.427 373 I CB 1.572 39.712 38.000 0.234 0.000 1.365 373 I HN 0.567 nan 8.210 nan 0.000 0.585 374 A N 4.893 127.833 122.820 0.200 0.000 2.303 374 A HA 0.683 5.001 4.320 -0.003 0.000 0.217 374 A C 0.658 178.280 177.584 0.063 0.000 1.205 374 A CA 0.510 52.623 52.037 0.126 0.000 0.875 374 A CB 0.200 19.294 19.000 0.157 0.000 0.910 374 A HN 0.827 nan 8.150 nan 0.000 0.501 375 A N -1.081 121.807 122.820 0.113 0.000 2.605 375 A HA 0.545 4.863 4.320 -0.003 0.000 0.294 375 A C -0.886 176.735 177.584 0.062 0.000 1.062 375 A CA -0.302 51.743 52.037 0.014 0.000 0.682 375 A CB 0.362 19.271 19.000 -0.150 0.000 1.278 375 A HN -0.087 nan 8.150 nan 0.000 0.410 376 D N -0.001 120.403 120.400 0.006 0.000 2.349 376 D HA 0.078 4.716 4.640 -0.003 0.000 0.215 376 D C 0.517 176.799 176.300 -0.031 0.000 1.016 376 D CA 0.768 54.771 54.000 0.004 0.000 0.870 376 D CB 0.324 41.121 40.800 -0.006 0.000 0.917 376 D HN 0.486 nan 8.370 nan 0.000 0.524 377 R N -0.007 120.473 120.500 -0.033 0.000 2.439 377 R HA 0.480 4.818 4.340 -0.003 0.000 0.310 377 R C 0.093 176.402 176.300 0.016 0.000 0.955 377 R CA -0.087 55.980 56.100 -0.054 0.000 0.853 377 R CB 1.048 31.319 30.300 -0.049 0.000 1.171 377 R HN 0.040 nan 8.270 nan 0.000 0.449 378 G N 2.735 111.398 108.800 -0.228 0.000 2.795 378 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.664 378 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.664 378 G C -0.801 173.717 174.900 -0.637 0.000 1.381 378 G CA -0.320 44.494 45.100 -0.477 0.000 0.853 378 G HN 0.677 nan 8.290 nan 0.000 0.545 379 Y N -0.221 119.733 120.300 -0.577 0.000 2.960 379 Y HA 0.484 5.032 4.550 -0.003 0.000 0.393 379 Y C 0.823 176.563 175.900 -0.268 0.000 1.118 379 Y CA -0.629 56.982 58.100 -0.814 0.000 1.850 379 Y CB -0.219 37.874 38.460 -0.611 0.000 1.827 379 Y HN 0.324 nan 8.280 nan 0.000 0.463 380 F N 1.527 121.540 119.950 0.106 0.000 2.438 380 F HA 0.393 4.918 4.527 -0.003 0.000 0.356 380 F C 0.249 176.256 175.800 0.346 0.000 1.099 380 F CA -0.710 57.405 58.000 0.192 0.000 1.185 380 F CB 0.373 39.413 39.000 0.066 0.000 1.115 380 F HN 0.021 nan 8.300 nan 0.000 0.526 381 I N 2.642 123.453 120.570 0.401 0.000 2.530 381 I HA 0.267 4.435 4.170 -0.003 0.000 0.297 381 I C -0.357 175.864 176.117 0.174 0.000 1.011 381 I CA -1.024 60.426 61.300 0.249 0.000 1.107 381 I CB 1.799 39.878 38.000 0.131 0.000 1.285 381 I HN 0.494 nan 8.210 nan 0.000 0.436 382 Q N 5.479 125.348 119.800 0.114 0.000 2.332 382 Q HA 0.216 4.555 4.340 -0.003 0.000 0.263 382 Q C -2.289 173.753 176.000 0.069 0.000 0.979 382 Q CA -1.644 54.201 55.803 0.070 0.000 0.885 382 Q CB 0.370 29.129 28.738 0.034 0.000 1.218 382 Q HN 0.240 nan 8.270 nan 0.000 0.405 383 P HA -0.050 nan 4.420 nan 0.000 0.261 383 P C -1.097 176.257 177.300 0.091 0.000 1.203 383 P CA 0.552 63.687 63.100 0.059 0.000 0.767 383 P CB 0.467 32.006 31.700 -0.268 0.000 0.785 384 T N 2.974 117.644 114.554 0.193 0.000 2.855 384 T HA 0.502 4.850 4.350 -0.003 0.000 0.281 384 T C -0.291 174.416 174.700 0.012 0.000 1.007 384 T CA -0.454 61.648 62.100 0.005 0.000 1.009 384 T CB 1.123 69.945 68.868 -0.077 0.000 0.983 384 T HN -0.052 nan 8.240 nan 0.000 0.455 385 V N 3.386 123.208 119.914 -0.154 0.000 2.577 385 V HA 0.535 4.653 4.120 -0.003 0.000 0.303 385 V C -1.145 174.786 176.094 -0.271 0.000 1.042 385 V CA -0.915 61.330 62.300 -0.092 0.000 0.872 385 V CB 1.486 33.325 31.823 0.026 0.000 0.998 385 V HN 0.842 nan 8.190 nan 0.000 0.423 386 F N 2.311 122.291 119.950 0.049 0.000 2.444 386 F HA 0.766 5.291 4.527 -0.003 0.000 0.342 386 F C 0.902 176.736 175.800 0.056 0.000 1.121 386 F CA -0.330 57.696 58.000 0.044 0.000 0.997 386 F CB 2.105 41.121 39.000 0.027 0.000 1.130 386 F HN 0.612 nan 8.300 nan 0.000 0.454 387 G N 0.682 109.642 108.800 0.268 0.000 2.509 387 G HA2 0.312 4.270 3.960 -0.003 0.000 0.328 387 G HA3 0.312 4.270 3.960 -0.003 0.000 0.328 387 G C -0.447 174.598 174.900 0.242 0.000 1.194 387 G CA -0.660 44.589 45.100 0.247 0.000 0.967 387 G HN 0.751 nan 8.290 nan 0.000 0.488 388 D N -1.122 119.444 120.400 0.277 0.000 2.701 388 D HA -0.165 4.474 4.640 -0.003 0.000 0.235 388 D C 0.572 176.922 176.300 0.083 0.000 1.155 388 D CA 0.583 54.663 54.000 0.133 0.000 0.649 388 D CB -0.978 39.877 40.800 0.092 0.000 1.050 388 D HN 0.145 nan 8.370 nan 0.000 0.425 389 V N 0.738 120.700 119.914 0.080 0.000 2.811 389 V HA 0.043 4.161 4.120 -0.003 0.000 0.302 389 V C 0.865 176.962 176.094 0.004 0.000 1.063 389 V CA 0.181 62.492 62.300 0.019 0.000 1.088 389 V CB 1.733 33.549 31.823 -0.011 0.000 0.982 389 V HN 0.085 nan 8.190 nan 0.000 0.485 390 Q N 1.613 121.411 119.800 -0.003 0.000 2.351 390 Q HA 0.355 4.693 4.340 -0.003 0.000 0.273 390 Q C 0.318 176.330 176.000 0.021 0.000 1.077 390 Q CA -0.819 54.994 55.803 0.017 0.000 0.843 390 Q CB 1.464 30.212 28.738 0.017 0.000 1.367 390 Q HN 0.649 nan 8.270 nan 0.000 0.449 391 D N 1.033 121.466 120.400 0.055 0.000 2.149 391 D HA -0.116 4.522 4.640 -0.003 0.000 0.198 391 D C 1.484 177.811 176.300 0.045 0.000 0.990 391 D CA 1.667 55.709 54.000 0.071 0.000 0.839 391 D CB -0.065 40.795 40.800 0.100 0.000 0.948 391 D HN 0.828 nan 8.370 nan 0.000 0.460 392 G N -0.308 108.511 108.800 0.031 0.000 2.813 392 G HA2 0.006 3.964 3.960 -0.003 0.000 0.209 392 G HA3 0.006 3.964 3.960 -0.003 0.000 0.209 392 G C 0.736 175.643 174.900 0.011 0.000 1.150 392 G CA -0.204 44.909 45.100 0.022 0.000 0.785 392 G HN 0.158 nan 8.290 nan 0.000 0.535 393 M N 0.709 120.308 119.600 -0.001 0.000 2.238 393 M HA 0.144 4.622 4.480 -0.003 0.000 0.347 393 M C 1.784 178.079 176.300 -0.008 0.000 1.173 393 M CA -0.130 55.158 55.300 -0.020 0.000 1.147 393 M CB 1.079 33.645 32.600 -0.056 0.000 1.547 393 M HN -0.062 nan 8.290 nan 0.000 0.455 394 T N 2.544 117.101 114.554 0.004 0.000 2.720 394 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 394 T C 1.567 176.285 174.700 0.030 0.000 1.037 394 T CA 1.786 63.915 62.100 0.048 0.000 1.144 394 T CB -0.491 68.431 68.868 0.091 0.000 0.864 394 T HN 0.768 nan 8.240 nan 0.000 0.444 395 I N -0.066 120.484 120.570 -0.033 0.000 2.614 395 I HA 0.123 4.291 4.170 -0.003 0.000 0.258 395 I C 2.453 178.513 176.117 -0.094 0.000 1.189 395 I CA 1.041 62.280 61.300 -0.101 0.000 1.462 395 I CB -0.494 37.380 38.000 -0.210 0.000 1.092 395 I HN 0.094 nan 8.210 nan 0.000 0.442 396 A N 1.092 123.876 122.820 -0.059 0.000 2.169 396 A HA 0.086 4.404 4.320 -0.003 0.000 0.212 396 A C 2.190 179.784 177.584 0.016 0.000 1.153 396 A CA 0.676 52.693 52.037 -0.034 0.000 0.756 396 A CB -0.164 18.822 19.000 -0.024 0.000 0.813 396 A HN 0.482 nan 8.150 nan 0.000 0.471 397 K N -0.506 119.911 120.400 0.027 0.000 2.344 397 K HA 0.162 4.480 4.320 -0.003 0.000 0.200 397 K C -0.012 176.658 176.600 0.118 0.000 1.132 397 K CA 0.239 56.572 56.287 0.078 0.000 0.935 397 K CB 0.458 32.997 32.500 0.066 0.000 1.089 397 K HN 0.409 nan 8.250 nan 0.000 0.496 398 E N 1.728 121.960 120.200 0.054 0.000 2.242 398 E HA 0.098 4.446 4.350 -0.003 0.000 0.275 398 E C -0.971 175.560 176.600 -0.114 0.000 1.002 398 E CA -0.364 56.066 56.400 0.050 0.000 0.841 398 E CB 1.649 31.409 29.700 0.099 0.000 1.109 398 E HN 0.071 nan 8.360 nan 0.000 0.394 399 E N 2.613 122.784 120.200 -0.049 0.000 2.265 399 E HA 0.002 4.350 4.350 -0.003 0.000 0.272 399 E C 0.327 176.795 176.600 -0.219 0.000 1.067 399 E CA 0.020 56.351 56.400 -0.115 0.000 0.900 399 E CB 0.431 30.084 29.700 -0.079 0.000 1.017 399 E HN 0.510 nan 8.360 nan 0.000 0.431 400 I N 4.220 124.638 120.570 -0.254 0.000 2.585 400 I HA -0.058 4.110 4.170 -0.003 0.000 0.254 400 I C 0.516 176.705 176.117 0.119 0.000 1.129 400 I CA 0.048 61.173 61.300 -0.290 0.000 1.455 400 I CB 0.153 37.982 38.000 -0.284 0.000 1.111 400 I HN 0.691 nan 8.210 nan 0.000 0.433 401 F N 1.588 121.489 119.950 -0.082 0.000 3.074 401 F HA -0.193 4.332 4.527 -0.003 0.000 0.289 401 F C 0.419 176.235 175.800 0.027 0.000 0.863 401 F CA 0.623 58.620 58.000 -0.005 0.000 1.121 401 F CB -1.316 37.726 39.000 0.070 0.000 1.169 401 F HN 0.151 nan 8.300 nan 0.000 0.570 402 G N -1.010 107.798 108.800 0.013 0.000 2.727 402 G HA2 0.650 4.608 3.960 -0.003 0.000 0.289 402 G HA3 0.650 4.608 3.960 -0.003 0.000 0.289 402 G C -3.000 171.859 174.900 -0.068 0.000 1.418 402 G CA -0.967 44.137 45.100 0.006 0.000 0.818 402 G HN -0.219 nan 8.290 nan 0.000 0.486 403 P HA 0.300 nan 4.420 nan 0.000 0.225 403 P C -0.617 176.717 177.300 0.057 0.000 1.768 403 P CA -0.144 63.004 63.100 0.081 0.000 0.943 403 P CB 0.220 32.102 31.700 0.302 0.000 1.936 404 V N 1.960 121.794 119.914 -0.134 0.000 2.443 404 V HA 0.401 4.519 4.120 -0.003 0.000 0.293 404 V C 0.010 176.017 176.094 -0.145 0.000 1.021 404 V CA -0.651 61.628 62.300 -0.035 0.000 0.848 404 V CB 2.043 33.927 31.823 0.103 0.000 0.998 404 V HN 0.246 nan 8.190 nan 0.000 0.424 405 M N 4.226 123.757 119.600 -0.116 0.000 2.238 405 M HA 0.629 5.107 4.480 -0.003 0.000 0.350 405 M C -0.977 175.351 176.300 0.047 0.000 1.138 405 M CA -0.397 54.819 55.300 -0.141 0.000 1.040 405 M CB 1.638 34.150 32.600 -0.147 0.000 1.639 405 M HN 0.636 nan 8.290 nan 0.000 0.451 406 Q N 4.992 124.794 119.800 0.004 0.000 2.322 406 Q HA 0.606 4.944 4.340 -0.003 0.000 0.265 406 Q C -1.276 174.715 176.000 -0.015 0.000 0.985 406 Q CA -0.003 55.822 55.803 0.037 0.000 0.849 406 Q CB 2.018 30.738 28.738 -0.030 0.000 1.274 406 Q HN 0.714 nan 8.270 nan 0.000 0.449 407 I N 4.125 124.722 120.570 0.046 0.000 2.389 407 I HA 0.396 4.564 4.170 -0.003 0.000 0.288 407 I C -1.004 175.166 176.117 0.087 0.000 0.999 407 I CA -0.884 60.443 61.300 0.044 0.000 1.129 407 I CB 0.896 38.952 38.000 0.093 0.000 1.288 407 I HN 0.335 nan 8.210 nan 0.000 0.444 408 L N 6.228 127.442 121.223 -0.015 0.000 2.319 408 L HA 0.563 4.902 4.340 -0.003 0.000 0.267 408 L C -0.171 176.829 176.870 0.218 0.000 1.011 408 L CA -0.574 54.280 54.840 0.023 0.000 0.818 408 L CB 1.382 43.297 42.059 -0.241 0.000 1.316 408 L HN 0.442 nan 8.230 nan 0.000 0.432 409 K N 1.333 121.831 120.400 0.164 0.000 2.221 409 K HA 0.691 5.009 4.320 -0.003 0.000 0.258 409 K C -1.451 175.295 176.600 0.242 0.000 0.944 409 K CA -0.486 55.865 56.287 0.106 0.000 0.823 409 K CB 1.308 33.619 32.500 -0.315 0.000 1.113 409 K HN 0.524 nan 8.250 nan 0.000 0.431 410 F N 1.179 121.202 119.950 0.122 0.000 2.640 410 F HA 0.504 5.030 4.527 -0.003 0.000 0.324 410 F C 0.426 176.261 175.800 0.059 0.000 1.077 410 F CA -0.942 57.120 58.000 0.104 0.000 0.965 410 F CB 1.498 40.583 39.000 0.142 0.000 1.351 410 F HN 0.499 nan 8.300 nan 0.000 0.487 411 K N -0.228 120.273 120.400 0.168 0.000 2.266 411 K HA 0.211 4.529 4.320 -0.003 0.000 0.209 411 K C 0.197 176.881 176.600 0.141 0.000 1.065 411 K CA 1.003 57.309 56.287 0.032 0.000 0.946 411 K CB 0.280 32.807 32.500 0.046 0.000 1.069 411 K HN 0.910 nan 8.250 nan 0.000 0.472 412 T N -2.136 112.582 114.554 0.274 0.000 2.950 412 T HA 0.284 4.632 4.350 -0.003 0.000 0.288 412 T C 1.087 175.942 174.700 0.259 0.000 1.035 412 T CA -0.880 61.346 62.100 0.211 0.000 1.028 412 T CB 1.502 70.431 68.868 0.102 0.000 1.109 412 T HN 0.186 nan 8.240 nan 0.000 0.514 413 I N 0.333 120.991 120.570 0.147 0.000 2.439 413 I HA -0.044 4.124 4.170 -0.003 0.000 0.251 413 I C 2.112 178.265 176.117 0.061 0.000 1.139 413 I CA 1.310 62.660 61.300 0.083 0.000 1.438 413 I CB -0.024 37.982 38.000 0.009 0.000 1.085 413 I HN 0.777 nan 8.210 nan 0.000 0.427 414 E N 0.697 120.929 120.200 0.053 0.000 2.072 414 E HA -0.281 4.067 4.350 -0.003 0.000 0.191 414 E C 1.965 178.584 176.600 0.031 0.000 0.985 414 E CA 1.384 57.832 56.400 0.080 0.000 0.801 414 E CB -0.236 29.498 29.700 0.057 0.000 0.750 414 E HN 0.523 nan 8.360 nan 0.000 0.452 415 E N 0.578 120.795 120.200 0.029 0.000 2.031 415 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 415 E C 2.104 178.646 176.600 -0.096 0.000 0.994 415 E CA 1.297 57.703 56.400 0.010 0.000 0.800 415 E CB -0.069 29.680 29.700 0.082 0.000 0.752 415 E HN 0.185 nan 8.360 nan 0.000 0.447 416 V N 0.446 120.226 119.914 -0.223 0.000 2.626 416 V HA -0.166 3.952 4.120 -0.003 0.000 0.252 416 V C 2.314 178.122 176.094 -0.477 0.000 1.067 416 V CA 1.174 63.132 62.300 -0.570 0.000 1.081 416 V CB 0.093 31.198 31.823 -1.198 0.000 0.686 416 V HN 0.215 nan 8.190 nan 0.000 0.468 417 V N 0.758 120.520 119.914 -0.253 0.000 2.287 417 V HA -0.184 3.934 4.120 -0.003 0.000 0.248 417 V C 2.683 178.677 176.094 -0.168 0.000 1.053 417 V CA 2.277 64.468 62.300 -0.182 0.000 1.027 417 V CB -1.376 30.407 31.823 -0.067 0.000 0.646 417 V HN 0.633 nan 8.190 nan 0.000 0.447 418 G N -0.448 108.280 108.800 -0.120 0.000 2.422 418 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.218 418 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.218 418 G C 1.744 176.588 174.900 -0.095 0.000 1.146 418 G CA 0.654 45.705 45.100 -0.083 0.000 0.769 418 G HN 0.475 nan 8.290 nan 0.000 0.547 419 R N 0.224 120.629 120.500 -0.158 0.000 2.127 419 R HA 0.248 4.586 4.340 -0.003 0.000 0.217 419 R C 2.945 179.149 176.300 -0.160 0.000 1.074 419 R CA 0.790 56.818 56.100 -0.120 0.000 0.991 419 R CB -0.200 30.041 30.300 -0.097 0.000 0.895 419 R HN 0.313 nan 8.270 nan 0.000 0.450 420 A N 1.548 124.140 122.820 -0.380 0.000 1.930 420 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 420 A C 1.622 179.156 177.584 -0.083 0.000 1.175 420 A CA 1.252 53.128 52.037 -0.269 0.000 0.627 420 A CB -0.239 18.534 19.000 -0.379 0.000 0.815 420 A HN 0.178 nan 8.150 nan 0.000 0.443 421 N N 0.223 118.866 118.700 -0.096 0.000 2.446 421 N HA -0.058 4.680 4.740 -0.003 0.000 0.179 421 N C 0.395 175.898 175.510 -0.012 0.000 1.054 421 N CA 0.347 53.368 53.050 -0.049 0.000 0.905 421 N CB -0.415 38.033 38.487 -0.064 0.000 0.973 421 N HN 0.402 nan 8.380 nan 0.000 0.448 422 N N 1.049 119.745 118.700 -0.005 0.000 2.971 422 N HA 0.011 4.749 4.740 -0.003 0.000 0.294 422 N C -1.317 174.217 175.510 0.041 0.000 1.210 422 N CA 0.150 53.209 53.050 0.015 0.000 1.157 422 N CB -0.316 38.182 38.487 0.018 0.000 1.450 422 N HN -0.100 nan 8.380 nan 0.000 0.527 423 S N -0.123 115.599 115.700 0.037 0.000 2.537 423 S HA 0.257 4.725 4.470 -0.003 0.000 0.270 423 S C 0.944 175.546 174.600 0.002 0.000 1.142 423 S CA -0.493 57.739 58.200 0.053 0.000 0.870 423 S CB 0.490 63.769 63.200 0.130 0.000 1.112 423 S HN 0.416 nan 8.310 nan 0.000 0.466 424 T N 1.097 115.597 114.554 -0.089 0.000 3.072 424 T HA 0.172 4.520 4.350 -0.003 0.000 0.266 424 T C 0.559 175.142 174.700 -0.195 0.000 1.127 424 T CA 0.758 62.750 62.100 -0.181 0.000 1.107 424 T CB -0.550 68.140 68.868 -0.297 0.000 0.910 424 T HN 0.562 nan 8.240 nan 0.000 0.513 425 Y N 0.398 120.718 120.300 0.034 0.000 2.458 425 Y HA 0.585 5.133 4.550 -0.003 0.000 0.322 425 Y C 1.314 177.232 175.900 0.031 0.000 1.259 425 Y CA -0.866 57.257 58.100 0.039 0.000 1.302 425 Y CB 1.668 40.157 38.460 0.049 0.000 1.314 425 Y HN 0.087 nan 8.280 nan 0.000 0.509 426 G N 0.778 109.709 108.800 0.218 0.000 5.515 426 G HA2 0.069 4.027 3.960 -0.003 0.000 0.198 426 G HA3 0.069 4.027 3.960 -0.003 0.000 0.198 426 G C -0.174 174.712 174.900 -0.023 0.000 0.858 426 G CA -0.278 44.867 45.100 0.075 0.000 0.634 426 G HN 0.532 nan 8.290 nan 0.000 0.290 427 L N 0.663 121.884 121.223 -0.003 0.000 2.023 427 L HA 0.737 5.075 4.340 -0.003 0.000 0.205 427 L C 1.176 177.926 176.870 -0.199 0.000 1.073 427 L CA 2.407 57.189 54.840 -0.096 0.000 0.745 427 L CB -0.092 41.970 42.059 0.004 0.000 0.900 427 L HN 0.480 nan 8.230 nan 0.000 0.435 428 A N -2.133 120.631 122.820 -0.093 0.000 2.583 428 A HA 0.907 5.225 4.320 -0.003 0.000 0.289 428 A C -1.423 176.116 177.584 -0.075 0.000 1.151 428 A CA -0.114 51.814 52.037 -0.182 0.000 0.695 428 A CB 0.963 19.915 19.000 -0.079 0.000 1.290 428 A HN 0.544 nan 8.150 nan 0.000 0.419 429 A N -1.314 121.434 122.820 -0.119 0.000 2.601 429 A HA 0.958 5.276 4.320 -0.003 0.000 0.291 429 A C -0.685 176.969 177.584 0.117 0.000 1.075 429 A CA 0.116 52.184 52.037 0.052 0.000 0.671 429 A CB 0.627 19.602 19.000 -0.041 0.000 1.277 429 A HN 2.636 nan 8.150 nan 0.000 0.417 430 A N -0.193 122.807 122.820 0.300 0.000 2.515 430 A HA 0.828 5.146 4.320 -0.003 0.000 0.296 430 A C -1.437 176.328 177.584 0.302 0.000 1.094 430 A CA -0.560 51.696 52.037 0.366 0.000 0.718 430 A CB 1.693 21.138 19.000 0.742 0.000 1.307 430 A HN 1.725 nan 8.150 nan 0.000 0.408 431 V N 1.127 121.163 119.914 0.204 0.000 2.525 431 V HA 0.508 4.626 4.120 -0.003 0.000 0.299 431 V C -1.594 174.566 176.094 0.110 0.000 1.034 431 V CA -0.198 62.214 62.300 0.186 0.000 0.863 431 V CB 1.302 33.177 31.823 0.086 0.000 0.999 431 V HN 0.701 nan 8.190 nan 0.000 0.423 432 F N 3.058 123.126 119.950 0.197 0.000 2.375 432 F HA 0.765 5.290 4.527 -0.003 0.000 0.361 432 F C 0.380 176.293 175.800 0.189 0.000 1.117 432 F CA -0.154 57.976 58.000 0.218 0.000 1.037 432 F CB 2.016 41.159 39.000 0.240 0.000 1.192 432 F HN 0.512 nan 8.300 nan 0.000 0.452 433 T N 1.889 116.596 114.554 0.254 0.000 2.786 433 T HA 0.290 4.638 4.350 -0.003 0.000 0.316 433 T C 0.062 174.845 174.700 0.139 0.000 1.503 433 T CA -0.671 61.546 62.100 0.195 0.000 1.019 433 T CB 1.558 70.520 68.868 0.157 0.000 1.415 433 T HN 0.631 nan 8.240 nan 0.000 0.496 434 K N 0.468 120.937 120.400 0.115 0.000 2.353 434 K HA 0.196 4.515 4.320 -0.003 0.000 0.195 434 K C -0.297 176.338 176.600 0.059 0.000 1.031 434 K CA -0.085 56.249 56.287 0.079 0.000 1.079 434 K CB 0.309 32.854 32.500 0.074 0.000 0.857 434 K HN 0.493 nan 8.250 nan 0.000 0.535 435 D N 1.009 121.447 120.400 0.064 0.000 2.277 435 D HA 0.021 4.659 4.640 -0.003 0.000 0.249 435 D C 0.868 177.196 176.300 0.045 0.000 1.134 435 D CA -0.276 53.754 54.000 0.049 0.000 0.863 435 D CB 1.127 41.957 40.800 0.049 0.000 1.143 435 D HN -0.147 nan 8.370 nan 0.000 0.458 436 L N 4.138 125.382 121.223 0.035 0.000 1.989 436 L HA -0.122 4.216 4.340 -0.003 0.000 0.211 436 L C 1.296 178.190 176.870 0.040 0.000 1.071 436 L CA 1.934 56.793 54.840 0.032 0.000 0.749 436 L CB -0.432 41.641 42.059 0.024 0.000 0.890 436 L HN 0.490 nan 8.230 nan 0.000 0.431 437 D N -0.219 120.204 120.400 0.038 0.000 2.117 437 D HA -0.175 4.463 4.640 -0.003 0.000 0.197 437 D C 2.200 178.544 176.300 0.074 0.000 0.987 437 D CA 1.355 55.384 54.000 0.047 0.000 0.829 437 D CB -0.072 40.743 40.800 0.025 0.000 0.961 437 D HN 0.411 nan 8.370 nan 0.000 0.460 438 K N 0.518 120.953 120.400 0.059 0.000 2.097 438 K HA -0.072 4.246 4.320 -0.003 0.000 0.206 438 K C 2.094 178.773 176.600 0.132 0.000 1.049 438 K CA 1.139 57.477 56.287 0.086 0.000 0.933 438 K CB -0.049 32.492 32.500 0.070 0.000 0.717 438 K HN 0.026 nan 8.250 nan 0.000 0.442 439 A N 1.917 124.791 122.820 0.090 0.000 1.873 439 A HA -0.172 4.146 4.320 -0.003 0.000 0.215 439 A C 1.816 179.435 177.584 0.059 0.000 1.186 439 A CA 1.550 53.627 52.037 0.068 0.000 0.616 439 A CB -0.439 18.586 19.000 0.042 0.000 0.823 439 A HN 0.216 nan 8.150 nan 0.000 0.442 440 N N -1.425 117.313 118.700 0.064 0.000 2.188 440 N HA -0.156 4.582 4.740 -0.003 0.000 0.184 440 N C 1.537 177.087 175.510 0.066 0.000 1.018 440 N CA 1.584 54.663 53.050 0.048 0.000 0.858 440 N CB -0.608 37.906 38.487 0.045 0.000 0.989 440 N HN 0.684 nan 8.380 nan 0.000 0.426 441 Y N 1.526 121.818 120.300 -0.013 0.000 2.145 441 Y HA -0.094 4.454 4.550 -0.003 0.000 0.286 441 Y C 2.129 178.011 175.900 -0.030 0.000 1.145 441 Y CA 1.464 59.554 58.100 -0.017 0.000 1.148 441 Y CB -0.358 38.097 38.460 -0.009 0.000 0.981 441 Y HN -0.041 nan 8.280 nan 0.000 0.507 442 L N -0.331 120.935 121.223 0.071 0.000 2.072 442 L HA -0.173 4.165 4.340 -0.003 0.000 0.205 442 L C 2.730 179.530 176.870 -0.117 0.000 1.079 442 L CA 1.414 56.229 54.840 -0.042 0.000 0.752 442 L CB -0.844 41.250 42.059 0.059 0.000 0.906 442 L HN 0.348 nan 8.230 nan 0.000 0.436 443 S N -0.778 114.873 115.700 -0.082 0.000 2.399 443 S HA -0.283 4.185 4.470 -0.003 0.000 0.231 443 S C 1.918 176.434 174.600 -0.140 0.000 1.022 443 S CA 1.277 59.410 58.200 -0.113 0.000 0.983 443 S CB -0.374 62.772 63.200 -0.090 0.000 0.803 443 S HN 0.495 nan 8.310 nan 0.000 0.480 444 Q N 1.169 120.886 119.800 -0.139 0.000 2.083 444 Q HA 0.094 4.432 4.340 -0.003 0.000 0.198 444 Q C 2.181 178.070 176.000 -0.184 0.000 0.969 444 Q CA 1.153 56.870 55.803 -0.143 0.000 0.838 444 Q CB -0.438 28.224 28.738 -0.127 0.000 0.900 444 Q HN 0.709 nan 8.270 nan 0.000 0.436 445 A N 0.418 123.071 122.820 -0.279 0.000 2.072 445 A HA 0.140 4.458 4.320 -0.003 0.000 0.216 445 A C 0.853 178.311 177.584 -0.210 0.000 1.156 445 A CA -0.009 51.848 52.037 -0.301 0.000 0.701 445 A CB -0.142 18.538 19.000 -0.533 0.000 0.816 445 A HN 0.342 nan 8.150 nan 0.000 0.458 446 L N 0.947 122.051 121.223 -0.199 0.000 2.410 446 L HA 0.082 4.420 4.340 -0.003 0.000 0.273 446 L C 0.150 176.903 176.870 -0.196 0.000 1.144 446 L CA -0.141 54.590 54.840 -0.181 0.000 0.863 446 L CB 0.682 42.634 42.059 -0.177 0.000 1.140 446 L HN 0.379 nan 8.230 nan 0.000 0.463 447 Q N 3.656 123.364 119.800 -0.154 0.000 3.181 447 Q HA 0.448 4.786 4.340 -0.003 0.000 0.293 447 Q C -0.345 175.459 176.000 -0.327 0.000 1.406 447 Q CA -0.284 55.450 55.803 -0.116 0.000 1.026 447 Q CB 0.624 29.380 28.738 0.031 0.000 1.630 447 Q HN 0.682 nan 8.270 nan 0.000 0.553 448 A N -0.670 121.723 122.820 -0.711 0.000 2.498 448 A HA 0.697 5.015 4.320 -0.003 0.000 0.298 448 A C 0.903 177.750 177.584 -1.228 0.000 1.075 448 A CA -0.430 51.135 52.037 -0.787 0.000 0.714 448 A CB 1.226 19.975 19.000 -0.419 0.000 1.299 448 A HN 0.485 nan 8.150 nan 0.000 0.407 449 G N -0.063 108.198 108.800 -0.898 0.000 2.408 449 G HA2 0.261 4.219 3.960 -0.003 0.000 0.217 449 G HA3 0.261 4.219 3.960 -0.003 0.000 0.217 449 G C 0.527 175.111 174.900 -0.526 0.000 1.150 449 G CA 1.657 46.402 45.100 -0.592 0.000 0.776 449 G HN 0.794 nan 8.290 nan 0.000 0.542 450 T N -0.229 113.966 114.554 -0.599 0.000 2.848 450 T HA 0.536 4.884 4.350 -0.003 0.000 0.285 450 T C -1.095 173.130 174.700 -0.791 0.000 0.995 450 T CA -0.396 61.276 62.100 -0.714 0.000 0.970 450 T CB 2.734 71.063 68.868 -0.899 0.000 0.976 450 T HN -0.096 nan 8.240 nan 0.000 0.441 451 V N 3.686 123.190 119.914 -0.683 0.000 2.407 451 V HA 0.414 4.532 4.120 -0.003 0.000 0.291 451 V C -0.777 175.052 176.094 -0.442 0.000 1.018 451 V CA -1.024 60.980 62.300 -0.495 0.000 0.842 451 V CB 1.284 32.930 31.823 -0.296 0.000 0.996 451 V HN 0.777 nan 8.190 nan 0.000 0.426 452 W N 3.761 124.940 121.300 -0.201 0.000 2.390 452 W HA 0.607 5.265 4.660 -0.003 0.000 0.312 452 W C -0.537 175.882 176.519 -0.167 0.000 1.123 452 W CA -0.707 56.520 57.345 -0.195 0.000 1.202 452 W CB 1.839 31.145 29.460 -0.257 0.000 1.251 452 W HN 0.261 nan 8.180 nan 0.000 0.511 453 V N 5.098 125.036 119.914 0.041 0.000 2.357 453 V HA 0.120 4.238 4.120 -0.003 0.000 0.284 453 V C 0.234 176.205 176.094 -0.205 0.000 1.018 453 V CA -0.812 61.434 62.300 -0.091 0.000 0.841 453 V CB 1.011 32.807 31.823 -0.044 0.000 0.991 453 V HN 0.669 nan 8.190 nan 0.000 0.437 454 N N 2.074 120.403 118.700 -0.618 0.000 2.741 454 N HA -0.175 4.563 4.740 -0.003 0.000 0.250 454 N C -0.239 175.183 175.510 -0.146 0.000 1.115 454 N CA 1.307 53.964 53.050 -0.655 0.000 0.724 454 N CB -1.192 37.255 38.487 -0.067 0.000 1.090 454 N HN 1.037 nan 8.380 nan 0.000 0.558 455 C N -4.249 114.903 119.300 -0.246 0.000 3.272 455 C HA 0.829 5.287 4.460 -0.003 0.000 0.363 455 C C -1.001 174.086 174.990 0.162 0.000 1.514 455 C CA -1.314 57.798 59.018 0.157 0.000 1.185 455 C CB 1.829 29.649 27.740 0.135 0.000 1.716 455 C HN 0.267 nan 8.230 nan 0.000 0.440 456 Y N -0.248 119.926 120.300 -0.211 0.000 2.604 456 Y HA 0.452 5.000 4.550 -0.003 0.000 0.331 456 Y C -0.495 174.834 175.900 -0.951 0.000 1.158 456 Y CA 0.369 58.104 58.100 -0.609 0.000 1.056 456 Y CB 1.323 39.725 38.460 -0.096 0.000 1.330 456 Y HN 1.014 nan 8.280 nan 0.000 0.457 457 D N 1.682 120.946 120.400 -1.893 0.000 2.772 457 D HA -0.137 4.501 4.640 -0.003 0.000 0.233 457 D C -0.957 174.934 176.300 -0.682 0.000 1.143 457 D CA 0.960 54.362 54.000 -0.996 0.000 0.700 457 D CB -1.078 39.606 40.800 -0.193 0.000 1.076 457 D HN 0.160 nan 8.370 nan 0.000 0.430 458 V N 1.249 120.510 119.914 -1.089 0.000 2.353 458 V HA 0.313 4.431 4.120 -0.003 0.000 0.264 458 V C 0.436 176.411 176.094 -0.199 0.000 1.049 458 V CA -0.149 61.943 62.300 -0.346 0.000 0.896 458 V CB 0.005 31.721 31.823 -0.178 0.000 1.025 458 V HN -0.004 nan 8.190 nan 0.000 0.475 459 F N 2.645 122.627 119.950 0.053 0.000 2.495 459 F HA 0.792 5.317 4.527 -0.003 0.000 0.327 459 F C 0.766 176.572 175.800 0.009 0.000 1.103 459 F CA -0.484 57.550 58.000 0.058 0.000 0.949 459 F CB 2.166 41.178 39.000 0.020 0.000 1.142 459 F HN 0.512 nan 8.300 nan 0.000 0.457 460 G N 0.367 109.241 108.800 0.123 0.000 2.524 460 G HA2 0.526 4.484 3.960 -0.003 0.000 0.310 460 G HA3 0.526 4.484 3.960 -0.003 0.000 0.310 460 G C 0.210 175.031 174.900 -0.131 0.000 1.279 460 G CA -0.492 44.605 45.100 -0.004 0.000 0.974 460 G HN 0.860 nan 8.290 nan 0.000 0.484 461 A N 0.622 123.287 122.820 -0.257 0.000 2.070 461 A HA -0.041 4.277 4.320 -0.003 0.000 0.220 461 A C 2.089 179.043 177.584 -1.050 0.000 1.159 461 A CA 1.738 53.440 52.037 -0.557 0.000 0.656 461 A CB -0.118 18.557 19.000 -0.542 0.000 0.800 461 A HN 0.573 nan 8.150 nan 0.000 0.453 462 Q N -0.308 119.049 119.800 -0.738 0.000 2.302 462 Q HA 0.175 4.513 4.340 -0.003 0.000 0.202 462 Q C 0.389 176.324 176.000 -0.107 0.000 0.936 462 Q CA 0.675 56.193 55.803 -0.475 0.000 0.886 462 Q CB 0.201 28.841 28.738 -0.163 0.000 0.986 462 Q HN 0.443 nan 8.270 nan 0.000 0.487 463 S N 1.792 117.432 115.700 -0.099 0.000 2.462 463 S HA 0.455 4.923 4.470 -0.003 0.000 0.294 463 S C -2.516 172.064 174.600 -0.033 0.000 1.144 463 S CA -1.399 56.787 58.200 -0.024 0.000 1.088 463 S CB 1.236 64.420 63.200 -0.027 0.000 1.009 463 S HN -0.043 nan 8.310 nan 0.000 0.484 464 P HA 0.361 nan 4.420 nan 0.000 0.272 464 P C -1.034 176.255 177.300 -0.020 0.000 1.223 464 P CA -0.319 62.736 63.100 -0.076 0.000 0.784 464 P CB 0.314 31.835 31.700 -0.297 0.000 0.923 465 F N 1.432 121.289 119.950 -0.155 0.000 2.561 465 F HA 0.736 5.261 4.527 -0.003 0.000 0.313 465 F C -0.218 175.556 175.800 -0.043 0.000 1.126 465 F CA 0.106 58.055 58.000 -0.085 0.000 0.918 465 F CB 1.913 40.941 39.000 0.046 0.000 1.199 465 F HN 0.569 nan 8.300 nan 0.000 0.444 466 G N 2.263 110.632 108.800 -0.717 0.000 2.368 466 G HA2 0.483 4.441 3.960 -0.003 0.000 0.293 466 G HA3 0.483 4.441 3.960 -0.003 0.000 0.293 466 G C -1.648 172.986 174.900 -0.443 0.000 1.467 466 G CA -0.255 44.560 45.100 -0.476 0.000 0.804 466 G HN 0.996 nan 8.290 nan 0.000 0.535 467 G N -1.076 107.595 108.800 -0.215 0.000 2.400 467 G HA2 0.588 4.546 3.960 -0.003 0.000 0.333 467 G HA3 0.588 4.546 3.960 -0.003 0.000 0.333 467 G C -0.844 174.129 174.900 0.120 0.000 1.143 467 G CA -0.454 44.595 45.100 -0.085 0.000 0.914 467 G HN 0.405 nan 8.290 nan 0.000 0.480 468 Y N 0.719 120.951 120.300 -0.113 0.000 2.240 468 Y HA 0.299 4.847 4.550 -0.003 0.000 0.341 468 Y C 1.739 177.618 175.900 -0.035 0.000 1.326 468 Y CA -0.811 57.242 58.100 -0.078 0.000 1.569 468 Y CB 0.541 38.952 38.460 -0.081 0.000 1.426 468 Y HN 0.809 nan 8.280 nan 0.000 0.587 469 K N -0.744 119.715 120.400 0.099 0.000 2.004 469 K HA -0.295 4.023 4.320 -0.003 0.000 0.116 469 K C 0.803 177.426 176.600 0.039 0.000 1.340 469 K CA 1.808 58.121 56.287 0.044 0.000 0.509 469 K CB -0.996 31.539 32.500 0.059 0.000 0.538 469 K HN 0.484 nan 8.250 nan 0.000 0.955 470 M N 0.989 120.607 119.600 0.029 0.000 2.633 470 M HA 0.024 4.502 4.480 -0.003 0.000 0.226 470 M C 1.024 177.417 176.300 0.156 0.000 1.137 470 M CA 1.050 56.366 55.300 0.025 0.000 1.020 470 M CB -0.322 32.215 32.600 -0.105 0.000 1.675 470 M HN 0.311 nan 8.290 nan 0.000 0.500 471 S N 0.296 116.115 115.700 0.198 0.000 2.593 471 S HA 0.382 4.850 4.470 -0.003 0.000 0.217 471 S C 1.084 175.758 174.600 0.123 0.000 0.966 471 S CA 0.412 58.742 58.200 0.218 0.000 0.914 471 S CB 0.150 63.449 63.200 0.166 0.000 0.776 471 S HN 0.742 nan 8.310 nan 0.000 0.523 472 G N 0.974 109.831 108.800 0.095 0.000 2.343 472 G HA2 0.213 4.171 3.960 -0.003 0.000 0.465 472 G HA3 0.213 4.171 3.960 -0.003 0.000 0.465 472 G C -0.930 173.988 174.900 0.029 0.000 1.282 472 G CA -0.493 44.649 45.100 0.070 0.000 0.996 472 G HN 0.676 nan 8.290 nan 0.000 0.521 473 S N -1.008 114.704 115.700 0.019 0.000 2.570 473 S HA 1.027 5.495 4.470 -0.003 0.000 0.286 473 S C 0.596 175.187 174.600 -0.015 0.000 1.099 473 S CA 0.507 58.699 58.200 -0.013 0.000 0.913 473 S CB 1.631 64.818 63.200 -0.021 0.000 1.085 473 S HN 3.006 nan 8.310 nan 0.000 0.480 474 G N 1.382 110.162 108.800 -0.033 0.000 2.828 474 G HA2 0.047 4.005 3.960 -0.003 0.000 0.463 474 G HA3 0.047 4.005 3.960 -0.003 0.000 0.463 474 G C -1.263 173.622 174.900 -0.025 0.000 1.394 474 G CA -0.820 44.264 45.100 -0.027 0.000 0.862 474 G HN 0.830 nan 8.290 nan 0.000 0.540 475 R N 0.279 120.775 120.500 -0.007 0.000 2.795 475 R HA 0.625 4.963 4.340 -0.003 0.000 0.275 475 R C -0.103 176.221 176.300 0.039 0.000 0.981 475 R CA -0.735 55.358 56.100 -0.012 0.000 0.917 475 R CB 1.727 31.999 30.300 -0.047 0.000 1.202 475 R HN 0.772 nan 8.270 nan 0.000 0.469 476 E N 1.639 121.860 120.200 0.035 0.000 2.281 476 E HA 0.593 4.941 4.350 -0.003 0.000 0.262 476 E C -0.287 176.275 176.600 -0.064 0.000 0.933 476 E CA -0.932 55.474 56.400 0.010 0.000 0.809 476 E CB 1.833 31.534 29.700 0.001 0.000 1.242 476 E HN 0.322 nan 8.360 nan 0.000 0.418 477 L N -0.198 121.000 121.223 -0.042 0.000 0.585 477 L HA -0.260 4.078 4.340 -0.003 0.000 0.356 477 L C 0.552 177.511 176.870 0.147 0.000 0.963 477 L CA 0.747 55.584 54.840 -0.004 0.000 1.223 477 L CB -1.234 40.660 42.059 -0.275 0.000 0.011 477 L HN 1.011 nan 8.230 nan 0.000 0.091 478 G N 0.347 109.213 108.800 0.111 0.000 2.804 478 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.230 478 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.230 478 G C 0.414 175.486 174.900 0.287 0.000 1.386 478 G CA 0.815 46.078 45.100 0.271 0.000 0.875 478 G HN 1.144 nan 8.290 nan 0.000 0.557 479 E N -0.971 119.346 120.200 0.195 0.000 2.204 479 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 479 E C 2.049 178.426 176.600 -0.371 0.000 0.990 479 E CA 1.823 57.994 56.400 -0.381 0.000 0.821 479 E CB -0.150 29.381 29.700 -0.282 0.000 0.750 479 E HN 0.624 nan 8.360 nan 0.000 0.477 480 Y N -0.383 119.865 120.300 -0.086 0.000 2.274 480 Y HA -0.056 4.493 4.550 -0.003 0.000 0.290 480 Y C 2.448 178.308 175.900 -0.068 0.000 1.145 480 Y CA 1.122 59.185 58.100 -0.061 0.000 1.203 480 Y CB -0.585 37.865 38.460 -0.016 0.000 0.984 480 Y HN 0.139 nan 8.280 nan 0.000 0.533 481 G N -0.280 108.600 108.800 0.134 0.000 2.535 481 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.218 481 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.218 481 G C 1.456 176.379 174.900 0.039 0.000 1.122 481 G CA 0.636 45.807 45.100 0.119 0.000 0.769 481 G HN 0.381 nan 8.290 nan 0.000 0.549 482 L N -0.691 120.425 121.223 -0.178 0.000 2.209 482 L HA 0.016 4.354 4.340 -0.003 0.000 0.207 482 L C 2.946 179.727 176.870 -0.148 0.000 1.094 482 L CA 0.506 55.145 54.840 -0.336 0.000 0.790 482 L CB -0.392 41.005 42.059 -1.103 0.000 0.932 482 L HN 0.230 nan 8.230 nan 0.000 0.447 483 Q N 0.470 120.209 119.800 -0.101 0.000 2.181 483 Q HA -0.170 4.168 4.340 -0.003 0.000 0.205 483 Q C 2.353 178.329 176.000 -0.040 0.000 0.980 483 Q CA 1.577 57.377 55.803 -0.005 0.000 0.862 483 Q CB -0.251 28.494 28.738 0.012 0.000 0.905 483 Q HN 0.548 nan 8.270 nan 0.000 0.429 484 A N -0.254 122.516 122.820 -0.083 0.000 2.119 484 A HA -0.091 4.227 4.320 -0.003 0.000 0.217 484 A C 0.810 178.157 177.584 -0.395 0.000 1.153 484 A CA 0.724 52.612 52.037 -0.248 0.000 0.692 484 A CB -0.164 18.631 19.000 -0.341 0.000 0.799 484 A HN 0.392 nan 8.150 nan 0.000 0.458 485 Y N -0.470 119.806 120.300 -0.038 0.000 2.658 485 Y HA 0.281 4.830 4.550 -0.003 0.000 0.276 485 Y C 0.371 176.280 175.900 0.014 0.000 1.167 485 Y CA -0.021 58.067 58.100 -0.020 0.000 1.230 485 Y CB 0.524 38.963 38.460 -0.035 0.000 1.144 485 Y HN 0.041 nan 8.280 nan 0.000 0.529 486 T N 0.740 115.348 114.554 0.090 0.000 2.876 486 T HA 0.390 4.738 4.350 -0.003 0.000 0.289 486 T C -0.868 173.832 174.700 -0.000 0.000 1.014 486 T CA -0.872 61.278 62.100 0.083 0.000 0.986 486 T CB 1.858 70.799 68.868 0.122 0.000 1.021 486 T HN -0.054 nan 8.240 nan 0.000 0.458 487 K N 2.140 122.549 120.400 0.015 0.000 2.292 487 K HA 0.662 4.980 4.320 -0.003 0.000 0.257 487 K C -1.147 175.442 176.600 -0.019 0.000 0.940 487 K CA -0.679 55.605 56.287 -0.004 0.000 0.811 487 K CB 1.676 34.199 32.500 0.038 0.000 1.120 487 K HN 0.311 nan 8.250 nan 0.000 0.428 488 V N 4.362 124.250 119.914 -0.044 0.000 2.383 488 V HA 0.257 4.375 4.120 -0.003 0.000 0.275 488 V C -0.119 175.972 176.094 -0.006 0.000 1.036 488 V CA -0.551 61.737 62.300 -0.019 0.000 0.889 488 V CB 1.065 32.862 31.823 -0.043 0.000 0.985 488 V HN 0.635 nan 8.190 nan 0.000 0.459 489 K N 3.421 123.825 120.400 0.007 0.000 2.307 489 K HA 0.488 4.806 4.320 -0.003 0.000 0.263 489 K C -0.537 176.008 176.600 -0.092 0.000 0.973 489 K CA -0.349 55.916 56.287 -0.037 0.000 0.846 489 K CB 1.444 33.929 32.500 -0.026 0.000 1.100 489 K HN 0.665 nan 8.250 nan 0.000 0.438 490 T N 3.252 117.726 114.554 -0.132 0.000 2.771 490 T HA 0.259 4.607 4.350 -0.003 0.000 0.291 490 T C -0.552 173.956 174.700 -0.319 0.000 0.954 490 T CA -0.514 61.456 62.100 -0.216 0.000 1.045 490 T CB 1.057 69.824 68.868 -0.167 0.000 0.917 490 T HN 0.318 nan 8.240 nan 0.000 0.484 491 V N 3.995 123.561 119.914 -0.579 0.000 2.417 491 V HA 0.513 4.631 4.120 -0.003 0.000 0.291 491 V C 0.204 175.929 176.094 -0.614 0.000 1.024 491 V CA -0.736 61.173 62.300 -0.651 0.000 0.861 491 V CB 1.770 33.016 31.823 -0.962 0.000 0.985 491 V HN 0.930 nan 8.190 nan 0.000 0.436 492 T N 4.340 118.691 114.554 -0.339 0.000 2.847 492 T HA 0.556 4.904 4.350 -0.003 0.000 0.291 492 T C -0.497 174.168 174.700 -0.059 0.000 0.998 492 T CA -0.356 61.610 62.100 -0.224 0.000 0.967 492 T CB 1.462 70.179 68.868 -0.251 0.000 0.954 492 T HN 0.368 nan 8.240 nan 0.000 0.441 493 V N 3.873 123.836 119.914 0.082 0.000 2.448 493 V HA 0.449 4.567 4.120 -0.003 0.000 0.295 493 V C 0.380 176.687 176.094 0.354 0.000 1.025 493 V CA -1.186 61.238 62.300 0.206 0.000 0.859 493 V CB 1.688 33.667 31.823 0.260 0.000 0.988 493 V HN 0.752 nan 8.190 nan 0.000 0.431 494 K N 4.078 124.671 120.400 0.321 0.000 2.416 494 K HA 0.404 4.722 4.320 -0.003 0.000 0.283 494 K C -0.426 176.228 176.600 0.089 0.000 1.037 494 K CA -0.171 56.247 56.287 0.218 0.000 0.995 494 K CB 0.835 33.431 32.500 0.159 0.000 0.938 494 K HN 0.695 nan 8.250 nan 0.000 0.475 495 V N 2.210 122.112 119.914 -0.019 0.000 2.864 495 V HA 0.421 4.539 4.120 -0.003 0.000 0.314 495 V C -2.134 173.917 176.094 -0.072 0.000 1.073 495 V CA -1.978 60.317 62.300 -0.009 0.000 0.956 495 V CB 1.404 33.246 31.823 0.033 0.000 1.023 495 V HN 0.680 nan 8.190 nan 0.000 0.435 496 P HA -0.086 nan 4.420 nan 0.000 0.215 496 P C 0.095 177.354 177.300 -0.069 0.000 1.157 496 P CA 1.349 64.417 63.100 -0.052 0.000 0.874 496 P CB 0.142 31.821 31.700 -0.035 0.000 0.790 497 Q N -0.959 118.804 119.800 -0.062 0.000 2.444 497 Q HA 0.130 4.468 4.340 -0.003 0.000 0.239 497 Q C -0.957 175.013 176.000 -0.051 0.000 0.853 497 Q CA -0.742 55.024 55.803 -0.062 0.000 0.856 497 Q CB 0.960 29.669 28.738 -0.047 0.000 1.413 497 Q HN -0.210 nan 8.270 nan 0.000 0.437 498 K N 3.956 124.324 120.400 -0.053 0.000 2.416 498 K HA 0.180 4.498 4.320 -0.003 0.000 0.283 498 K C -1.144 175.447 176.600 -0.016 0.000 1.037 498 K CA 0.459 56.733 56.287 -0.022 0.000 0.995 498 K CB 0.455 32.955 32.500 -0.000 0.000 0.938 498 K HN 0.687 nan 8.250 nan 0.000 0.475 499 N N 1.282 119.973 118.700 -0.015 0.000 2.312 499 N HA 0.150 4.888 4.740 -0.003 0.000 0.296 499 N C -0.573 174.933 175.510 -0.007 0.000 1.193 499 N CA -0.483 52.559 53.050 -0.013 0.000 0.773 499 N CB 1.793 40.267 38.487 -0.022 0.000 1.435 499 N HN 0.686 nan 8.380 nan 0.000 0.484 500 S N 0.000 115.698 115.700 -0.004 0.000 2.498 500 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 500 S CA 0.000 58.200 58.200 0.000 0.000 1.107 500 S CB 0.000 63.202 63.200 0.002 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517