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 1ixk_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSPSXLDKLL RLGYSKLFAD RYFQLWGERA IRIAEAXEKP LPRcFRVNTL DATA SEQUENCE KISVQDLVKR LNKKGFQFKR VPWAKEGFcL TREPFSITST PEFLTGLIYI DATA SEQUENCE QEASSXYPPV ALDPKPGEIV ADXAAAPGGK TSYLAQLXRN DGVIYAFDVD DATA SEQUENCE ENRLRETRLN LSRLGVLNVI LFHSSSLHIG ELNVEFDKIL LDAPcTGSGT DATA SEQUENCE IHXXXXXXXX RTXDDIKFCQ GLQXRLLEKG LEVLKPGGIL VYSTcSLEPE DATA SEQUENCE ENEFVIQWAL DNFDVELLPL KYGEPALTNP FGIELSEEIK NARRLYPDVH DATA SEQUENCE ETSGFFIAKI RKL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.616 176.870 -0.423 0.000 1.165 3 L CA 0.000 54.178 54.840 -1.103 0.000 0.813 3 L CB 0.000 41.503 42.059 -0.927 0.000 0.961 4 S N 3.135 118.672 115.700 -0.271 0.000 2.584 4 S HA 0.378 4.846 4.470 -0.003 0.000 0.270 4 S C -1.983 172.564 174.600 -0.089 0.000 1.346 4 S CA -0.768 57.361 58.200 -0.118 0.000 1.018 4 S CB 0.981 64.153 63.200 -0.047 0.000 0.899 4 S HN 0.554 nan 8.310 nan 0.000 0.542 5 P HA -0.001 nan 4.420 nan 0.000 0.218 5 P C 0.438 177.731 177.300 -0.012 0.000 1.149 5 P CA 0.840 63.922 63.100 -0.030 0.000 0.817 5 P CB -0.083 31.606 31.700 -0.018 0.000 0.785 9 D N 1.039 121.463 120.400 0.039 0.000 2.123 9 D HA -0.173 4.465 4.640 -0.003 0.000 0.196 9 D C 1.726 178.071 176.300 0.076 0.000 0.992 9 D CA 1.769 55.799 54.000 0.050 0.000 0.833 9 D CB 0.056 40.877 40.800 0.035 0.000 0.954 9 D HN 0.424 nan 8.370 nan 0.000 0.455 10 K N 0.050 120.499 120.400 0.082 0.000 2.057 10 K HA -0.058 4.260 4.320 -0.003 0.000 0.207 10 K C 2.309 179.005 176.600 0.159 0.000 1.049 10 K CA 0.608 56.957 56.287 0.104 0.000 0.931 10 K CB -0.159 32.400 32.500 0.097 0.000 0.714 10 K HN 0.152 nan 8.250 nan 0.000 0.440 11 L N 0.793 122.124 121.223 0.181 0.000 2.093 11 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 11 L C 2.244 179.316 176.870 0.337 0.000 1.085 11 L CA 0.568 55.587 54.840 0.298 0.000 0.755 11 L CB -0.326 41.857 42.059 0.207 0.000 0.904 11 L HN 0.200 nan 8.230 nan 0.000 0.435 12 L N -0.173 121.170 121.223 0.200 0.000 2.083 12 L HA -0.175 4.163 4.340 -0.003 0.000 0.209 12 L C 2.712 179.656 176.870 0.123 0.000 1.083 12 L CA 1.698 56.630 54.840 0.154 0.000 0.752 12 L CB -1.046 41.068 42.059 0.092 0.000 0.899 12 L HN 0.321 nan 8.230 nan 0.000 0.433 13 R N -0.409 120.159 120.500 0.114 0.000 2.115 13 R HA -0.088 4.250 4.340 -0.003 0.000 0.230 13 R C 2.147 178.498 176.300 0.086 0.000 1.111 13 R CA 0.717 56.867 56.100 0.084 0.000 0.976 13 R CB -0.189 30.155 30.300 0.074 0.000 0.870 13 R HN 0.325 nan 8.270 nan 0.000 0.445 14 L N -0.403 120.900 121.223 0.133 0.000 2.456 14 L HA 0.004 4.342 4.340 -0.003 0.000 0.224 14 L C 1.219 178.080 176.870 -0.016 0.000 1.148 14 L CA 0.937 55.837 54.840 0.101 0.000 0.825 14 L CB -0.092 42.092 42.059 0.209 0.000 0.937 14 L HN 0.553 nan 8.230 nan 0.000 0.450 15 G N -2.089 106.710 108.800 -0.001 0.000 2.192 15 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.193 15 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.193 15 G C -0.106 174.737 174.900 -0.096 0.000 0.999 15 G CA -0.675 44.391 45.100 -0.056 0.000 0.659 15 G HN 0.155 nan 8.290 nan 0.000 0.503 16 Y N 2.313 122.672 120.300 0.098 0.000 2.304 16 Y HA 0.530 5.078 4.550 -0.003 0.000 0.327 16 Y C 1.363 177.270 175.900 0.010 0.000 1.209 16 Y CA 0.010 58.163 58.100 0.088 0.000 1.299 16 Y CB 1.162 39.739 38.460 0.196 0.000 1.249 16 Y HN 0.347 nan 8.280 nan 0.000 0.519 17 S N 1.554 117.307 115.700 0.088 0.000 2.632 17 S HA 0.178 4.646 4.470 -0.003 0.000 0.267 17 S C 1.170 175.806 174.600 0.060 0.000 1.276 17 S CA -0.798 57.392 58.200 -0.016 0.000 0.998 17 S CB 1.227 64.310 63.200 -0.195 0.000 0.953 17 S HN 0.831 nan 8.310 nan 0.000 0.547 18 K N -0.342 120.078 120.400 0.034 0.000 2.147 18 K HA -0.113 4.205 4.320 -0.003 0.000 0.205 18 K C 1.858 178.489 176.600 0.052 0.000 1.049 18 K CA 1.105 57.418 56.287 0.042 0.000 0.936 18 K CB -0.391 32.119 32.500 0.018 0.000 0.722 18 K HN 0.604 nan 8.250 nan 0.000 0.446 19 L N 0.645 121.902 121.223 0.056 0.000 1.994 19 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 19 L C 1.812 178.789 176.870 0.178 0.000 1.071 19 L CA 1.771 56.671 54.840 0.101 0.000 0.745 19 L CB -0.641 41.492 42.059 0.122 0.000 0.892 19 L HN 0.220 nan 8.230 nan 0.000 0.431 20 F N -0.633 119.234 119.950 -0.138 0.000 2.186 20 F HA -0.188 4.338 4.527 -0.003 0.000 0.299 20 F C 2.446 177.966 175.800 -0.467 0.000 1.090 20 F CA 0.409 58.190 58.000 -0.364 0.000 1.307 20 F CB -0.406 38.458 39.000 -0.228 0.000 1.019 20 F HN 0.279 nan 8.300 nan 0.000 0.489 21 A N 0.125 122.960 122.820 0.024 0.000 1.902 21 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 21 A C 1.825 179.457 177.584 0.079 0.000 1.181 21 A CA 2.005 54.062 52.037 0.034 0.000 0.623 21 A CB -0.698 18.354 19.000 0.087 0.000 0.818 21 A HN 0.224 nan 8.150 nan 0.000 0.443 22 D N -0.633 119.803 120.400 0.060 0.000 2.144 22 D HA -0.096 4.542 4.640 -0.003 0.000 0.200 22 D C 2.210 178.592 176.300 0.137 0.000 0.978 22 D CA 1.003 55.061 54.000 0.096 0.000 0.833 22 D CB -0.293 40.535 40.800 0.047 0.000 0.961 22 D HN 0.421 nan 8.370 nan 0.000 0.470 23 R N -0.323 120.197 120.500 0.034 0.000 2.073 23 R HA -0.143 4.196 4.340 -0.003 0.000 0.234 23 R C 2.375 178.777 176.300 0.170 0.000 1.134 23 R CA 1.032 57.191 56.100 0.098 0.000 0.952 23 R CB -0.310 29.921 30.300 -0.116 0.000 0.850 23 R HN 0.240 nan 8.270 nan 0.000 0.433 24 Y N -0.573 119.813 120.300 0.143 0.000 2.224 24 Y HA -0.202 4.346 4.550 -0.003 0.000 0.289 24 Y C 2.005 178.021 175.900 0.194 0.000 1.146 24 Y CA 0.522 58.742 58.100 0.200 0.000 1.182 24 Y CB -0.788 37.815 38.460 0.238 0.000 0.983 24 Y HN 0.060 nan 8.280 nan 0.000 0.524 25 F N 0.939 121.016 119.950 0.212 0.000 2.234 25 F HA -0.187 4.338 4.527 -0.003 0.000 0.299 25 F C 2.098 177.934 175.800 0.061 0.000 1.087 25 F CA 1.410 59.491 58.000 0.135 0.000 1.340 25 F CB -0.235 38.822 39.000 0.095 0.000 1.031 25 F HN 0.033 nan 8.300 nan 0.000 0.500 26 Q N 0.060 119.946 119.800 0.144 0.000 2.224 26 Q HA -0.120 4.219 4.340 -0.003 0.000 0.203 26 Q C 2.162 178.023 176.000 -0.232 0.000 0.970 26 Q CA 1.411 57.231 55.803 0.028 0.000 0.865 26 Q CB -0.074 28.794 28.738 0.217 0.000 0.922 26 Q HN 0.484 nan 8.270 nan 0.000 0.445 27 L N -1.611 119.356 121.223 -0.427 0.000 2.202 27 L HA -0.006 4.332 4.340 -0.003 0.000 0.205 27 L C 1.466 177.762 176.870 -0.956 0.000 1.083 27 L CA 0.545 54.814 54.840 -0.951 0.000 0.790 27 L CB 0.055 41.112 42.059 -1.671 0.000 0.942 27 L HN 0.373 nan 8.230 nan 0.000 0.452 28 W N -0.332 120.858 121.300 -0.182 0.000 2.534 28 W HA 0.413 5.072 4.660 -0.003 0.000 0.339 28 W C 1.160 177.493 176.519 -0.309 0.000 0.961 28 W CA 0.435 57.644 57.345 -0.226 0.000 1.545 28 W CB -0.501 28.831 29.460 -0.214 0.000 1.104 28 W HN 0.203 nan 8.180 nan 0.000 0.538 29 G N 3.113 111.676 108.800 -0.396 0.000 2.566 29 G HA2 -0.416 3.542 3.960 -0.003 0.000 0.280 29 G HA3 -0.416 3.542 3.960 -0.003 0.000 0.280 29 G C 1.137 175.816 174.900 -0.369 0.000 1.225 29 G CA 1.036 45.649 45.100 -0.813 0.000 0.966 29 G HN 0.215 nan 8.290 nan 0.000 0.560 30 E N 0.948 121.076 120.200 -0.120 0.000 2.267 30 E HA -0.211 4.137 4.350 -0.003 0.000 0.197 30 E C 2.254 178.893 176.600 0.066 0.000 0.998 30 E CA 1.518 57.981 56.400 0.105 0.000 0.830 30 E CB -0.282 29.479 29.700 0.101 0.000 0.751 30 E HN 0.708 nan 8.360 nan 0.000 0.491 31 R N 0.998 121.503 120.500 0.009 0.000 2.193 31 R HA -0.036 4.303 4.340 -0.003 0.000 0.229 31 R C 2.265 178.549 176.300 -0.027 0.000 1.110 31 R CA 1.017 57.098 56.100 -0.032 0.000 0.988 31 R CB -0.292 29.956 30.300 -0.086 0.000 0.871 31 R HN 0.247 nan 8.270 nan 0.000 0.458 32 A N 1.375 124.246 122.820 0.085 0.000 1.903 32 A HA -0.239 4.079 4.320 -0.003 0.000 0.219 32 A C 2.003 179.621 177.584 0.057 0.000 1.191 32 A CA 1.692 53.809 52.037 0.134 0.000 0.638 32 A CB -0.576 18.609 19.000 0.309 0.000 0.823 32 A HN 0.442 nan 8.150 nan 0.000 0.451 33 I N -0.280 120.347 120.570 0.096 0.000 2.226 33 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 33 I C 2.394 178.534 176.117 0.039 0.000 1.100 33 I CA 1.465 62.816 61.300 0.084 0.000 1.374 33 I CB -0.348 37.714 38.000 0.103 0.000 1.057 33 I HN 0.265 nan 8.210 nan 0.000 0.413 34 R N 0.091 120.592 120.500 0.002 0.000 2.096 34 R HA -0.084 4.254 4.340 -0.003 0.000 0.235 34 R C 2.323 178.588 176.300 -0.058 0.000 1.127 34 R CA 1.778 57.863 56.100 -0.025 0.000 0.968 34 R CB -0.489 29.783 30.300 -0.047 0.000 0.861 34 R HN 0.403 nan 8.270 nan 0.000 0.440 35 I N 0.571 121.066 120.570 -0.126 0.000 2.233 35 I HA -0.205 3.963 4.170 -0.003 0.000 0.243 35 I C 2.650 178.717 176.117 -0.085 0.000 1.093 35 I CA 1.076 62.268 61.300 -0.179 0.000 1.380 35 I CB -0.398 37.356 38.000 -0.410 0.000 1.067 35 I HN 0.137 nan 8.210 nan 0.000 0.413 36 A N 0.622 123.418 122.820 -0.041 0.000 1.883 36 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 36 A C 2.209 179.879 177.584 0.144 0.000 1.186 36 A CA 1.837 53.941 52.037 0.112 0.000 0.624 36 A CB -0.625 18.490 19.000 0.193 0.000 0.822 36 A HN 0.453 nan 8.150 nan 0.000 0.444 37 E N 0.100 120.361 120.200 0.102 0.000 2.072 37 E HA 0.092 4.440 4.350 -0.003 0.000 0.191 37 E C 1.406 178.045 176.600 0.066 0.000 0.985 37 E CA 0.303 56.759 56.400 0.092 0.000 0.801 37 E CB -0.345 29.398 29.700 0.073 0.000 0.750 37 E HN 0.639 nan 8.360 nan 0.000 0.452 41 K N 2.525 122.964 120.400 0.066 0.000 2.185 41 K HA 0.436 4.754 4.320 -0.003 0.000 0.271 41 K C -2.402 174.230 176.600 0.053 0.000 1.013 41 K CA -1.395 54.924 56.287 0.053 0.000 0.943 41 K CB 0.358 32.885 32.500 0.045 0.000 0.998 41 K HN -0.199 nan 8.250 nan 0.000 0.468 42 P HA 0.089 nan 4.420 nan 0.000 0.271 42 P C -0.705 176.621 177.300 0.043 0.000 1.218 42 P CA -0.198 62.928 63.100 0.044 0.000 0.780 42 P CB 0.516 32.237 31.700 0.035 0.000 0.901 43 L N 3.365 124.615 121.223 0.045 0.000 2.421 43 L HA 0.430 4.768 4.340 -0.003 0.000 0.263 43 L C -1.729 175.163 176.870 0.037 0.000 1.122 43 L CA -1.920 52.946 54.840 0.045 0.000 0.804 43 L CB 0.044 42.133 42.059 0.050 0.000 1.150 43 L HN 0.306 nan 8.230 nan 0.000 0.457 44 P HA 0.183 nan 4.420 nan 0.000 0.272 44 P C -0.971 176.349 177.300 0.033 0.000 1.240 44 P CA -0.604 62.516 63.100 0.034 0.000 0.791 44 P CB 0.451 32.169 31.700 0.031 0.000 0.978 45 R N 0.953 121.478 120.500 0.042 0.000 2.221 45 R HA 0.423 4.761 4.340 -0.003 0.000 0.327 45 R C -1.189 175.145 176.300 0.057 0.000 1.033 45 R CA -0.274 55.851 56.100 0.042 0.000 0.887 45 R CB -0.209 30.114 30.300 0.039 0.000 1.057 45 R HN 0.521 nan 8.270 nan 0.000 0.455 46 c N 4.724 123.343 118.600 0.030 0.000 2.562 46 c HA 0.733 5.301 4.570 -0.003 0.000 0.332 46 c C -0.785 173.325 174.090 0.033 0.000 1.201 46 c CA -0.805 55.504 56.329 -0.034 0.000 1.803 46 c CB 0.952 43.402 42.510 -0.099 0.000 2.328 46 c HN 0.848 nan 8.230 nan 0.000 0.500 47 F N -0.607 119.313 119.950 -0.050 0.000 2.626 47 F HA 0.804 5.329 4.527 -0.003 0.000 0.311 47 F C -0.726 175.051 175.800 -0.037 0.000 1.088 47 F CA -1.239 56.729 58.000 -0.054 0.000 0.949 47 F CB 1.211 40.139 39.000 -0.120 0.000 1.322 47 F HN 0.595 nan 8.300 nan 0.000 0.461 48 R N 2.172 122.787 120.500 0.191 0.000 2.494 48 R HA 0.702 5.040 4.340 -0.003 0.000 0.305 48 R C -1.803 174.574 176.300 0.129 0.000 0.959 48 R CA -0.771 55.337 56.100 0.014 0.000 0.864 48 R CB 2.013 32.184 30.300 -0.215 0.000 1.159 48 R HN 0.780 nan 8.270 nan 0.000 0.446 49 V N 4.164 124.156 119.914 0.130 0.000 2.555 49 V HA 0.007 4.125 4.120 -0.003 0.000 0.286 49 V C 0.399 176.488 176.094 -0.009 0.000 1.044 49 V CA -0.315 62.048 62.300 0.106 0.000 1.026 49 V CB 0.880 32.793 31.823 0.150 0.000 0.981 49 V HN 0.676 nan 8.190 nan 0.000 0.480 50 N N 3.675 122.364 118.700 -0.019 0.000 2.482 50 N HA 0.045 4.783 4.740 -0.003 0.000 0.242 50 N C 1.281 176.777 175.510 -0.023 0.000 1.100 50 N CA 0.235 53.258 53.050 -0.046 0.000 0.946 50 N CB 0.976 39.434 38.487 -0.048 0.000 1.227 50 N HN 0.801 nan 8.380 nan 0.000 0.508 51 T N 0.616 115.165 114.554 -0.009 0.000 3.155 51 T HA -0.037 4.311 4.350 -0.003 0.000 0.264 51 T C 1.665 176.367 174.700 0.004 0.000 1.160 51 T CA 0.498 62.604 62.100 0.010 0.000 1.075 51 T CB -0.227 68.661 68.868 0.033 0.000 0.921 51 T HN 0.441 nan 8.240 nan 0.000 0.533 52 L N -0.499 120.719 121.223 -0.009 0.000 2.313 52 L HA 0.171 4.509 4.340 -0.003 0.000 0.214 52 L C 2.604 179.464 176.870 -0.017 0.000 1.119 52 L CA 1.062 55.895 54.840 -0.012 0.000 0.809 52 L CB -0.150 41.896 42.059 -0.022 0.000 0.933 52 L HN 0.269 nan 8.230 nan 0.000 0.449 53 K N -1.075 119.313 120.400 -0.021 0.000 2.425 53 K HA 0.355 4.673 4.320 -0.003 0.000 0.201 53 K C 0.024 176.613 176.600 -0.019 0.000 1.128 53 K CA 0.089 56.362 56.287 -0.024 0.000 1.000 53 K CB 1.888 34.366 32.500 -0.037 0.000 0.961 53 K HN 0.026 nan 8.250 nan 0.000 0.555 54 I N 0.716 121.278 120.570 -0.013 0.000 2.828 54 I HA 0.060 4.228 4.170 -0.003 0.000 0.295 54 I C -1.120 175.002 176.117 0.007 0.000 1.459 54 I CA -0.691 60.604 61.300 -0.008 0.000 1.015 54 I CB 2.103 40.091 38.000 -0.020 0.000 1.345 54 I HN 0.056 nan 8.210 nan 0.000 0.449 55 S N 4.362 120.070 115.700 0.014 0.000 2.593 55 S HA 0.238 4.706 4.470 -0.003 0.000 0.269 55 S C 0.941 175.567 174.600 0.044 0.000 1.334 55 S CA -0.461 57.757 58.200 0.031 0.000 1.015 55 S CB 1.683 64.901 63.200 0.030 0.000 0.912 55 S HN 0.481 nan 8.310 nan 0.000 0.541 56 V N 1.745 121.704 119.914 0.075 0.000 2.358 56 V HA -0.162 3.956 4.120 -0.003 0.000 0.246 56 V C 2.937 179.084 176.094 0.087 0.000 1.047 56 V CA 2.132 64.504 62.300 0.120 0.000 1.035 56 V CB -1.200 30.741 31.823 0.196 0.000 0.658 56 V HN 0.979 nan 8.190 nan 0.000 0.452 57 Q N -0.352 119.493 119.800 0.076 0.000 2.061 57 Q HA -0.260 4.078 4.340 -0.003 0.000 0.204 57 Q C 2.024 178.045 176.000 0.035 0.000 0.984 57 Q CA 2.054 57.892 55.803 0.058 0.000 0.846 57 Q CB -0.100 28.668 28.738 0.050 0.000 0.902 57 Q HN 0.639 nan 8.270 nan 0.000 0.421 58 D N 0.356 120.771 120.400 0.024 0.000 2.117 58 D HA -0.149 4.489 4.640 -0.003 0.000 0.198 58 D C 1.855 178.153 176.300 -0.004 0.000 0.982 58 D CA 0.459 54.465 54.000 0.011 0.000 0.828 58 D CB -0.216 40.587 40.800 0.006 0.000 0.967 58 D HN 0.225 nan 8.370 nan 0.000 0.464 59 L N 1.267 122.480 121.223 -0.016 0.000 2.046 59 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 59 L C 2.203 179.034 176.870 -0.065 0.000 1.077 59 L CA 1.241 56.046 54.840 -0.059 0.000 0.747 59 L CB -0.731 41.286 42.059 -0.071 0.000 0.896 59 L HN -0.106 nan 8.230 nan 0.000 0.432 60 V N 0.618 120.511 119.914 -0.034 0.000 2.332 60 V HA -0.309 3.809 4.120 -0.003 0.000 0.248 60 V C 2.667 178.825 176.094 0.106 0.000 1.055 60 V CA 1.994 64.329 62.300 0.060 0.000 1.038 60 V CB -0.558 31.285 31.823 0.035 0.000 0.651 60 V HN 0.464 nan 8.190 nan 0.000 0.450 61 K N -0.336 120.092 120.400 0.046 0.000 2.057 61 K HA -0.146 4.172 4.320 -0.003 0.000 0.207 61 K C 2.379 179.004 176.600 0.042 0.000 1.049 61 K CA 1.338 57.648 56.287 0.037 0.000 0.931 61 K CB -0.248 32.266 32.500 0.023 0.000 0.714 61 K HN 0.396 nan 8.250 nan 0.000 0.440 62 R N 0.721 121.235 120.500 0.025 0.000 2.073 62 R HA -0.061 4.277 4.340 -0.003 0.000 0.234 62 R C 2.365 178.693 176.300 0.046 0.000 1.134 62 R CA 1.178 57.290 56.100 0.020 0.000 0.952 62 R CB -0.347 29.942 30.300 -0.018 0.000 0.850 62 R HN 0.159 nan 8.270 nan 0.000 0.433 63 L N 0.371 121.615 121.223 0.035 0.000 2.056 63 L HA -0.152 4.186 4.340 -0.003 0.000 0.207 63 L C 1.887 178.925 176.870 0.280 0.000 1.078 63 L CA 1.389 56.282 54.840 0.088 0.000 0.749 63 L CB -0.530 41.496 42.059 -0.055 0.000 0.901 63 L HN 0.322 nan 8.230 nan 0.000 0.433 64 N N -0.120 118.706 118.700 0.209 0.000 2.104 64 N HA -0.239 4.499 4.740 -0.003 0.000 0.190 64 N C 1.870 177.435 175.510 0.090 0.000 1.024 64 N CA 0.897 54.003 53.050 0.093 0.000 0.853 64 N CB -0.009 38.470 38.487 -0.013 0.000 1.008 64 N HN 0.220 nan 8.380 nan 0.000 0.424 65 K N 1.724 122.179 120.400 0.091 0.000 2.209 65 K HA -0.123 4.195 4.320 -0.003 0.000 0.204 65 K C 1.010 177.677 176.600 0.111 0.000 1.048 65 K CA 1.153 57.485 56.287 0.076 0.000 0.940 65 K CB 0.131 32.669 32.500 0.063 0.000 0.729 65 K HN 0.175 nan 8.250 nan 0.000 0.451 66 K N -1.146 119.371 120.400 0.196 0.000 2.444 66 K HA 0.041 4.359 4.320 -0.003 0.000 0.193 66 K C 0.862 177.578 176.600 0.193 0.000 1.024 66 K CA 0.565 57.017 56.287 0.274 0.000 1.077 66 K CB 0.576 33.361 32.500 0.475 0.000 0.833 66 K HN 0.420 nan 8.250 nan 0.000 0.517 67 G N 0.993 109.855 108.800 0.103 0.000 2.201 67 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.212 67 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.212 67 G C -0.070 174.741 174.900 -0.148 0.000 0.994 67 G CA -0.638 44.429 45.100 -0.055 0.000 0.644 67 G HN 0.135 nan 8.290 nan 0.000 0.508 68 F N 1.786 121.743 119.950 0.013 0.000 2.429 68 F HA 0.639 5.165 4.527 -0.002 0.000 0.348 68 F C 0.987 176.770 175.800 -0.027 0.000 1.109 68 F CA 0.182 58.211 58.000 0.048 0.000 1.232 68 F CB 0.927 40.004 39.000 0.129 0.000 1.157 68 F HN 0.085 nan 8.300 nan 0.000 0.564 69 Q N 3.130 123.001 119.800 0.118 0.000 2.397 69 Q HA 0.715 5.053 4.340 -0.003 0.000 0.275 69 Q C -1.466 174.501 176.000 -0.055 0.000 1.090 69 Q CA -0.894 54.760 55.803 -0.248 0.000 0.809 69 Q CB 3.082 31.730 28.738 -0.150 0.000 1.362 69 Q HN 0.587 nan 8.270 nan 0.000 0.431 70 F N -1.886 118.118 119.950 0.089 0.000 2.741 70 F HA 0.617 5.142 4.527 -0.003 0.000 0.311 70 F C -1.188 174.669 175.800 0.094 0.000 1.149 70 F CA -1.321 56.739 58.000 0.100 0.000 0.930 70 F CB 1.219 40.310 39.000 0.153 0.000 1.312 70 F HN 0.158 nan 8.300 nan 0.000 0.450 71 K N 0.915 121.491 120.400 0.293 0.000 2.267 71 K HA 0.535 4.853 4.320 -0.003 0.000 0.246 71 K C -0.592 176.097 176.600 0.148 0.000 0.954 71 K CA -1.271 55.120 56.287 0.173 0.000 0.824 71 K CB 1.652 34.175 32.500 0.038 0.000 1.167 71 K HN 0.404 nan 8.250 nan 0.000 0.431 72 R N 1.407 121.921 120.500 0.024 0.000 2.594 72 R HA 0.098 4.436 4.340 -0.003 0.000 0.272 72 R C -0.388 175.620 176.300 -0.487 0.000 1.074 72 R CA -0.267 55.630 56.100 -0.339 0.000 1.105 72 R CB 0.788 30.906 30.300 -0.304 0.000 1.008 72 R HN 0.547 nan 8.270 nan 0.000 0.472 73 V N 2.266 121.739 119.914 -0.735 0.000 2.406 73 V HA 0.229 4.347 4.120 -0.003 0.000 0.272 73 V C -1.797 173.676 176.094 -1.036 0.000 1.043 73 V CA -1.715 60.015 62.300 -0.951 0.000 0.915 73 V CB 1.344 32.553 31.823 -1.023 0.000 0.988 73 V HN 0.550 nan 8.190 nan 0.000 0.466 74 P HA -0.145 nan 4.420 nan 0.000 0.217 74 P C 0.955 177.573 177.300 -1.137 0.000 1.158 74 P CA 2.425 65.026 63.100 -0.832 0.000 0.887 74 P CB -0.069 31.297 31.700 -0.557 0.000 0.792 75 W N -1.797 118.802 121.300 -1.168 0.000 3.345 75 W HA 0.625 5.283 4.660 -0.003 0.000 0.282 75 W C -0.286 175.869 176.519 -0.607 0.000 1.302 75 W CA -0.174 56.417 57.345 -1.257 0.000 1.724 75 W CB -0.510 28.064 29.460 -1.476 0.000 1.104 75 W HN -0.116 nan 8.180 nan 0.000 0.694 76 A N 1.884 124.387 122.820 -0.529 0.000 2.476 76 A HA 0.349 4.667 4.320 -0.003 0.000 0.280 76 A C 1.094 178.485 177.584 -0.322 0.000 1.081 76 A CA -0.846 51.036 52.037 -0.257 0.000 0.753 76 A CB 0.936 19.866 19.000 -0.116 0.000 1.248 76 A HN 0.306 nan 8.150 nan 0.000 0.424 77 K N 1.157 121.446 120.400 -0.185 0.000 2.209 77 K HA -0.139 4.179 4.320 -0.003 0.000 0.204 77 K C 0.325 176.786 176.600 -0.232 0.000 1.048 77 K CA 2.071 58.243 56.287 -0.193 0.000 0.940 77 K CB 0.054 32.519 32.500 -0.059 0.000 0.729 77 K HN 0.507 nan 8.250 nan 0.000 0.451 78 E N 0.939 121.060 120.200 -0.133 0.000 2.479 78 E HA 0.119 4.467 4.350 -0.003 0.000 0.193 78 E C 0.390 176.839 176.600 -0.251 0.000 1.049 78 E CA 0.350 56.704 56.400 -0.077 0.000 0.870 78 E CB 0.812 30.509 29.700 -0.005 0.000 0.944 78 E HN 0.463 nan 8.360 nan 0.000 0.492 79 G N 0.008 108.485 108.800 -0.538 0.000 2.371 79 G HA2 0.552 4.511 3.960 -0.003 0.000 0.326 79 G HA3 0.552 4.511 3.960 -0.003 0.000 0.326 79 G C -0.928 173.292 174.900 -1.134 0.000 1.127 79 G CA -0.425 44.294 45.100 -0.635 0.000 0.885 79 G HN -0.015 nan 8.290 nan 0.000 0.477 80 F N -0.327 119.162 119.950 -0.769 0.000 2.613 80 F HA 0.476 5.001 4.527 -0.003 0.000 0.310 80 F C -0.133 175.239 175.800 -0.713 0.000 1.085 80 F CA -0.839 56.710 58.000 -0.752 0.000 0.945 80 F CB 2.183 40.576 39.000 -1.011 0.000 1.298 80 F HN 0.430 nan 8.300 nan 0.000 0.455 81 c N 2.843 121.351 118.600 -0.153 0.000 2.379 81 c HA 0.617 5.185 4.570 -0.003 0.000 0.323 81 c C -0.004 174.160 174.090 0.124 0.000 1.262 81 c CA -1.090 55.200 56.329 -0.064 0.000 1.581 81 c CB 0.881 43.348 42.510 -0.071 0.000 2.221 81 c HN 0.605 nan 8.230 nan 0.000 0.497 82 L N 3.067 124.400 121.223 0.183 0.000 2.490 82 L HA 0.215 4.553 4.340 -0.003 0.000 0.274 82 L C 1.551 178.525 176.870 0.174 0.000 1.201 82 L CA 0.530 55.538 54.840 0.280 0.000 0.869 82 L CB 0.728 42.954 42.059 0.278 0.000 1.123 82 L HN 0.989 nan 8.230 nan 0.000 0.484 83 T N -0.878 113.776 114.554 0.166 0.000 2.959 83 T HA 0.159 4.507 4.350 -0.003 0.000 0.254 83 T C 0.597 175.331 174.700 0.055 0.000 1.003 83 T CA -0.356 61.792 62.100 0.081 0.000 0.950 83 T CB 0.290 69.186 68.868 0.047 0.000 1.090 83 T HN 0.499 nan 8.240 nan 0.000 0.503 84 R N 0.919 121.466 120.500 0.079 0.000 2.531 84 R HA 0.381 4.720 4.340 -0.003 0.000 0.293 84 R C -1.852 174.455 176.300 0.012 0.000 1.124 84 R CA -0.193 55.916 56.100 0.015 0.000 0.945 84 R CB 1.417 31.698 30.300 -0.032 0.000 1.195 84 R HN 0.232 nan 8.270 nan 0.000 0.433 85 E N 6.590 126.764 120.200 -0.043 0.000 2.683 85 E HA 0.219 4.567 4.350 -0.003 0.000 0.224 85 E C -1.596 174.827 176.600 -0.296 0.000 1.046 85 E CA -2.256 54.071 56.400 -0.121 0.000 0.811 85 E CB 1.027 30.759 29.700 0.052 0.000 1.296 85 E HN 0.461 nan 8.360 nan 0.000 0.421 86 P HA -0.194 nan 4.420 nan 0.000 0.212 86 P C 0.396 177.646 177.300 -0.083 0.000 1.174 86 P CA 1.467 64.408 63.100 -0.266 0.000 0.934 86 P CB -0.102 31.438 31.700 -0.267 0.000 0.791 87 F N -2.056 117.732 119.950 -0.271 0.000 2.613 87 F HA 0.667 5.193 4.527 -0.003 0.000 0.342 87 F C 0.400 176.244 175.800 0.074 0.000 1.066 87 F CA -2.267 55.694 58.000 -0.065 0.000 1.002 87 F CB -0.155 38.830 39.000 -0.024 0.000 1.319 87 F HN -0.217 nan 8.300 nan 0.000 0.495 88 S N 1.194 116.972 115.700 0.130 0.000 2.626 88 S HA -0.020 4.448 4.470 -0.003 0.000 0.303 88 S C 1.109 175.662 174.600 -0.078 0.000 1.256 88 S CA -0.342 57.870 58.200 0.019 0.000 1.069 88 S CB -0.371 62.844 63.200 0.026 0.000 0.807 88 S HN 0.705 nan 8.310 nan 0.000 0.500 89 I N 5.637 126.127 120.570 -0.133 0.000 2.454 89 I HA -0.094 4.074 4.170 -0.003 0.000 0.254 89 I C 2.259 178.120 176.117 -0.428 0.000 1.156 89 I CA 2.138 63.219 61.300 -0.364 0.000 1.433 89 I CB -0.534 37.235 38.000 -0.384 0.000 1.082 89 I HN 0.895 nan 8.210 nan 0.000 0.432 90 T N -3.431 110.826 114.554 -0.496 0.000 3.160 90 T HA 0.082 4.430 4.350 -0.003 0.000 0.257 90 T C 1.579 176.110 174.700 -0.282 0.000 1.147 90 T CA 0.885 62.462 62.100 -0.872 0.000 1.064 90 T CB -0.411 67.847 68.868 -1.016 0.000 0.949 90 T HN 0.235 nan 8.240 nan 0.000 0.526 91 S N 1.602 117.266 115.700 -0.060 0.000 2.540 91 S HA 0.149 4.617 4.470 -0.003 0.000 0.218 91 S C 1.056 175.785 174.600 0.216 0.000 0.977 91 S CA -0.145 58.130 58.200 0.124 0.000 0.918 91 S CB 0.053 63.388 63.200 0.225 0.000 0.806 91 S HN 0.865 nan 8.310 nan 0.000 0.496 92 T N 0.532 115.174 114.554 0.146 0.000 2.904 92 T HA 0.285 4.633 4.350 -0.003 0.000 0.290 92 T C -2.225 172.538 174.700 0.105 0.000 1.018 92 T CA -1.558 60.631 62.100 0.149 0.000 1.075 92 T CB 0.969 69.785 68.868 -0.085 0.000 0.986 92 T HN -0.171 nan 8.240 nan 0.000 0.523 93 P HA -0.016 nan 4.420 nan 0.000 0.218 93 P C 1.260 178.557 177.300 -0.005 0.000 1.149 93 P CA 0.736 63.859 63.100 0.039 0.000 0.817 93 P CB 0.094 31.812 31.700 0.031 0.000 0.785 94 E N -1.182 118.992 120.200 -0.042 0.000 2.070 94 E HA -0.198 4.150 4.350 -0.003 0.000 0.197 94 E C 1.714 178.262 176.600 -0.086 0.000 1.004 94 E CA 1.260 57.598 56.400 -0.103 0.000 0.805 94 E CB -1.196 28.378 29.700 -0.209 0.000 0.744 94 E HN 0.274 nan 8.360 nan 0.000 0.451 95 F N 0.357 120.191 119.950 -0.193 0.000 2.163 95 F HA -0.024 4.501 4.527 -0.003 0.000 0.297 95 F C 1.716 177.457 175.800 -0.098 0.000 1.094 95 F CA 1.008 58.908 58.000 -0.167 0.000 1.290 95 F CB 0.012 38.896 39.000 -0.194 0.000 1.017 95 F HN -0.061 nan 8.300 nan 0.000 0.483 96 L N -0.042 121.180 121.223 -0.003 0.000 2.275 96 L HA -0.124 4.214 4.340 -0.003 0.000 0.215 96 L C 1.935 178.725 176.870 -0.134 0.000 1.119 96 L CA 1.556 56.357 54.840 -0.064 0.000 0.790 96 L CB -0.942 41.155 42.059 0.063 0.000 0.919 96 L HN 0.327 nan 8.230 nan 0.000 0.443 97 T N -3.994 110.487 114.554 -0.121 0.000 3.145 97 T HA 0.323 4.671 4.350 -0.003 0.000 0.255 97 T C 1.248 175.871 174.700 -0.130 0.000 1.039 97 T CA 0.247 62.285 62.100 -0.103 0.000 0.928 97 T CB 0.546 69.376 68.868 -0.064 0.000 1.029 97 T HN 0.388 nan 8.240 nan 0.000 0.554 98 G N 1.487 110.164 108.800 -0.204 0.000 2.176 98 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.252 98 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.252 98 G C 0.572 175.398 174.900 -0.124 0.000 1.024 98 G CA 0.389 45.379 45.100 -0.183 0.000 0.755 98 G HN 0.571 nan 8.290 nan 0.000 0.507 99 L N -0.628 120.520 121.223 -0.125 0.000 2.446 99 L HA 0.367 4.705 4.340 -0.003 0.000 0.219 99 L C 1.585 178.405 176.870 -0.084 0.000 1.116 99 L CA 1.053 55.837 54.840 -0.095 0.000 0.844 99 L CB -0.242 41.757 42.059 -0.101 0.000 0.970 99 L HN 0.633 nan 8.230 nan 0.000 0.457 100 I N -5.033 115.483 120.570 -0.091 0.000 2.994 100 I HA 0.459 4.628 4.170 -0.003 0.000 0.306 100 I C -1.469 174.686 176.117 0.064 0.000 1.195 100 I CA -1.048 60.242 61.300 -0.017 0.000 1.001 100 I CB 2.439 40.352 38.000 -0.146 0.000 1.244 100 I HN -0.249 nan 8.210 nan 0.000 0.437 101 Y N 4.691 125.004 120.300 0.021 0.000 2.406 101 Y HA 0.634 5.183 4.550 -0.003 0.000 0.340 101 Y C -1.082 174.901 175.900 0.139 0.000 0.975 101 Y CA -1.013 57.115 58.100 0.047 0.000 1.056 101 Y CB 1.596 40.031 38.460 -0.041 0.000 1.210 101 Y HN 0.418 nan 8.280 nan 0.000 0.448 102 I N 6.843 127.275 120.570 -0.230 0.000 2.342 102 I HA 0.280 4.448 4.170 -0.003 0.000 0.291 102 I C -0.540 175.524 176.117 -0.089 0.000 1.010 102 I CA -0.024 61.227 61.300 -0.083 0.000 1.308 102 I CB 0.618 38.556 38.000 -0.102 0.000 1.400 102 I HN 0.799 nan 8.210 nan 0.000 0.488 103 Q N 4.258 124.112 119.800 0.090 0.000 2.633 103 Q HA 0.483 4.822 4.340 -0.003 0.000 0.289 103 Q C -1.332 174.728 176.000 0.100 0.000 0.940 103 Q CA -1.008 54.884 55.803 0.149 0.000 0.785 103 Q CB 1.714 30.640 28.738 0.313 0.000 1.467 103 Q HN 0.487 nan 8.270 nan 0.000 0.401 104 E N 0.276 120.535 120.200 0.097 0.000 2.398 104 E HA 0.177 4.525 4.350 -0.003 0.000 0.263 104 E C 0.693 177.340 176.600 0.078 0.000 1.046 104 E CA 0.504 56.947 56.400 0.073 0.000 0.908 104 E CB 0.860 30.603 29.700 0.072 0.000 0.963 104 E HN 0.679 nan 8.360 nan 0.000 0.431 105 A N 2.580 125.438 122.820 0.064 0.000 1.883 105 A HA -0.253 4.065 4.320 -0.003 0.000 0.217 105 A C 2.216 179.975 177.584 0.292 0.000 1.186 105 A CA 2.231 54.328 52.037 0.100 0.000 0.624 105 A CB -0.897 18.131 19.000 0.047 0.000 0.822 105 A HN 0.687 nan 8.150 nan 0.000 0.444 106 S N 0.684 116.449 115.700 0.110 0.000 2.383 106 S HA -0.116 4.353 4.470 -0.003 0.000 0.229 106 S C 1.486 175.904 174.600 -0.303 0.000 1.030 106 S CA 1.100 59.096 58.200 -0.340 0.000 1.002 106 S CB -1.250 61.607 63.200 -0.572 0.000 0.829 106 S HN 1.016 nan 8.310 nan 0.000 0.467 110 P HA -0.101 nan 4.420 nan 0.000 0.214 110 P C -1.622 175.664 177.300 -0.023 0.000 1.163 110 P CA 3.243 66.359 63.100 0.027 0.000 0.889 110 P CB -0.849 30.885 31.700 0.056 0.000 0.790 111 P HA -0.111 nan 4.420 nan 0.000 0.216 111 P C 1.594 178.748 177.300 -0.243 0.000 1.153 111 P CA 1.137 64.125 63.100 -0.187 0.000 0.848 111 P CB -0.499 31.009 31.700 -0.321 0.000 0.787 112 V N 0.233 119.973 119.914 -0.290 0.000 2.343 112 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 112 V C 2.505 178.598 176.094 -0.001 0.000 1.051 112 V CA 2.223 64.414 62.300 -0.181 0.000 1.036 112 V CB -1.793 29.964 31.823 -0.110 0.000 0.654 112 V HN 0.097 nan 8.190 nan 0.000 0.451 113 A N -0.190 122.686 122.820 0.094 0.000 1.933 113 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 113 A C 2.153 179.744 177.584 0.012 0.000 1.175 113 A CA 1.983 54.077 52.037 0.096 0.000 0.628 113 A CB -0.564 18.453 19.000 0.028 0.000 0.814 113 A HN 0.446 nan 8.150 nan 0.000 0.444 114 L N -0.241 120.970 121.223 -0.021 0.000 2.131 114 L HA -0.073 4.265 4.340 -0.003 0.000 0.210 114 L C 0.480 177.342 176.870 -0.013 0.000 1.092 114 L CA 1.991 56.817 54.840 -0.024 0.000 0.759 114 L CB -0.660 41.380 42.059 -0.031 0.000 0.903 114 L HN 0.562 nan 8.230 nan 0.000 0.435 115 D N -0.821 119.565 120.400 -0.024 0.000 2.737 115 D HA -0.138 4.500 4.640 -0.003 0.000 0.238 115 D C -2.126 174.172 176.300 -0.003 0.000 1.157 115 D CA 0.228 54.220 54.000 -0.014 0.000 0.694 115 D CB -0.597 40.207 40.800 0.006 0.000 1.021 115 D HN 0.226 nan 8.370 nan 0.000 0.420 116 P HA 0.130 nan 4.420 nan 0.000 0.268 116 P C -0.139 177.172 177.300 0.018 0.000 1.205 116 P CA 0.024 63.133 63.100 0.015 0.000 0.771 116 P CB 0.615 32.325 31.700 0.016 0.000 0.858 117 K N 3.293 123.707 120.400 0.024 0.000 2.208 117 K HA 0.490 4.809 4.320 -0.003 0.000 0.247 117 K C -2.530 174.084 176.600 0.023 0.000 0.953 117 K CA -2.536 53.764 56.287 0.022 0.000 0.837 117 K CB 0.250 32.763 32.500 0.021 0.000 1.131 117 K HN 0.186 nan 8.250 nan 0.000 0.431 118 P HA 0.006 nan 4.420 nan 0.000 0.262 118 P C 0.639 177.949 177.300 0.017 0.000 1.182 118 P CA 1.065 64.175 63.100 0.016 0.000 0.761 118 P CB 0.345 32.053 31.700 0.014 0.000 0.795 119 G N 1.715 110.525 108.800 0.016 0.000 2.217 119 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.246 119 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.246 119 G C 0.140 175.055 174.900 0.026 0.000 0.990 119 G CA -0.330 44.780 45.100 0.016 0.000 0.627 119 G HN 0.544 nan 8.290 nan 0.000 0.522 120 E N 0.293 120.515 120.200 0.036 0.000 2.374 120 E HA 0.457 4.806 4.350 -0.003 0.000 0.260 120 E C 0.132 176.781 176.600 0.081 0.000 1.101 120 E CA -0.555 55.877 56.400 0.054 0.000 0.907 120 E CB 0.906 30.642 29.700 0.060 0.000 1.014 120 E HN 0.145 nan 8.360 nan 0.000 0.427 121 I N 2.773 123.407 120.570 0.107 0.000 2.297 121 I HA 0.197 4.365 4.170 -0.003 0.000 0.291 121 I C -0.144 176.184 176.117 0.352 0.000 1.033 121 I CA -0.262 61.141 61.300 0.171 0.000 1.253 121 I CB 0.405 38.424 38.000 0.031 0.000 1.396 121 I HN 0.172 nan 8.210 nan 0.000 0.476 122 V N 5.033 125.194 119.914 0.412 0.000 2.864 122 V HA 0.883 5.001 4.120 -0.003 0.000 0.314 122 V C 0.084 176.420 176.094 0.402 0.000 1.073 122 V CA -0.785 61.742 62.300 0.378 0.000 0.956 122 V CB 2.142 34.067 31.823 0.170 0.000 1.023 122 V HN 0.825 nan 8.190 nan 0.000 0.435 123 A N 1.669 124.533 122.820 0.073 0.000 2.393 123 A HA 0.769 5.087 4.320 -0.003 0.000 0.306 123 A C -1.040 176.527 177.584 -0.029 0.000 1.050 123 A CA -0.441 51.554 52.037 -0.071 0.000 0.724 123 A CB 1.661 20.229 19.000 -0.721 0.000 1.248 123 A HN 0.774 nan 8.150 nan 0.000 0.424 127 A N 0.368 123.224 122.820 0.061 0.000 1.970 127 A HA 0.502 4.820 4.320 -0.003 0.000 0.216 127 A C 1.273 178.919 177.584 0.103 0.000 1.170 127 A CA 1.903 53.989 52.037 0.082 0.000 0.645 127 A CB -0.138 18.902 19.000 0.067 0.000 0.816 127 A HN 2.415 nan 8.150 nan 0.000 0.447 128 A N 0.621 123.495 122.820 0.090 0.000 2.978 128 A HA 0.607 4.925 4.320 -0.003 0.000 0.341 128 A C -2.774 174.862 177.584 0.086 0.000 1.105 128 A CA -1.368 50.724 52.037 0.092 0.000 0.819 128 A CB -0.147 18.905 19.000 0.087 0.000 1.080 128 A HN 0.187 nan 8.150 nan 0.000 0.476 129 P HA 0.417 nan 4.420 nan 0.000 0.267 129 P C 0.972 178.305 177.300 0.054 0.000 1.200 129 P CA 1.056 64.196 63.100 0.065 0.000 0.772 129 P CB 1.358 33.095 31.700 0.061 0.000 0.855 130 G N 0.779 109.601 108.800 0.036 0.000 2.693 130 G HA2 0.184 4.142 3.960 -0.003 0.000 0.119 130 G HA3 0.184 4.142 3.960 -0.003 0.000 0.119 130 G C 1.179 176.041 174.900 -0.064 0.000 1.063 130 G CA 0.320 45.439 45.100 0.032 0.000 1.405 130 G HN 0.543 nan 8.290 nan 0.000 0.626 131 G N 0.766 109.551 108.800 -0.024 0.000 2.446 131 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.217 131 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.217 131 G C 1.615 176.414 174.900 -0.168 0.000 1.168 131 G CA 1.716 46.647 45.100 -0.282 0.000 0.771 131 G HN 0.508 nan 8.290 nan 0.000 0.551 132 K N -0.079 120.327 120.400 0.009 0.000 2.148 132 K HA -0.030 4.288 4.320 -0.003 0.000 0.204 132 K C 2.745 179.368 176.600 0.039 0.000 1.050 132 K CA 1.382 57.712 56.287 0.072 0.000 0.942 132 K CB -0.228 32.317 32.500 0.075 0.000 0.724 132 K HN 0.239 nan 8.250 nan 0.000 0.446 133 T N 1.025 115.573 114.554 -0.009 0.000 2.746 133 T HA -0.134 4.215 4.350 -0.003 0.000 0.267 133 T C 2.151 176.828 174.700 -0.038 0.000 1.039 133 T CA 1.793 63.882 62.100 -0.019 0.000 1.142 133 T CB -0.230 68.621 68.868 -0.030 0.000 0.866 133 T HN 0.345 nan 8.240 nan 0.000 0.444 134 S N 0.363 115.999 115.700 -0.106 0.000 2.428 134 S HA -0.048 4.420 4.470 -0.003 0.000 0.230 134 S C 1.824 176.397 174.600 -0.044 0.000 1.014 134 S CA 0.294 58.414 58.200 -0.132 0.000 0.957 134 S CB -0.867 62.163 63.200 -0.282 0.000 0.784 134 S HN 0.666 nan 8.310 nan 0.000 0.499 135 Y N 1.954 122.164 120.300 -0.150 0.000 2.200 135 Y HA -0.008 4.540 4.550 -0.003 0.000 0.290 135 Y C 2.169 178.039 175.900 -0.049 0.000 1.137 135 Y CA 0.894 58.942 58.100 -0.087 0.000 1.163 135 Y CB -0.146 38.279 38.460 -0.059 0.000 0.988 135 Y HN 0.203 nan 8.280 nan 0.000 0.518 136 L N -0.292 121.013 121.223 0.136 0.000 2.042 136 L HA -0.292 4.046 4.340 -0.003 0.000 0.210 136 L C 2.820 179.719 176.870 0.049 0.000 1.076 136 L CA 1.134 56.003 54.840 0.048 0.000 0.749 136 L CB -0.915 41.157 42.059 0.020 0.000 0.893 136 L HN 0.277 nan 8.230 nan 0.000 0.432 137 A N 0.553 123.392 122.820 0.033 0.000 1.908 137 A HA -0.269 4.049 4.320 -0.003 0.000 0.218 137 A C 2.296 179.896 177.584 0.025 0.000 1.181 137 A CA 1.933 53.975 52.037 0.008 0.000 0.627 137 A CB -0.623 18.362 19.000 -0.025 0.000 0.818 137 A HN 0.656 nan 8.150 nan 0.000 0.445 138 Q N -0.501 119.331 119.800 0.053 0.000 2.172 138 Q HA 0.105 4.443 4.340 -0.003 0.000 0.200 138 Q C 0.887 176.936 176.000 0.082 0.000 0.964 138 Q CA 0.338 56.175 55.803 0.057 0.000 0.855 138 Q CB -0.545 28.221 28.738 0.047 0.000 0.918 138 Q HN 0.560 nan 8.270 nan 0.000 0.444 142 N N 1.305 120.003 118.700 -0.004 0.000 2.714 142 N HA -0.210 4.529 4.740 -0.003 0.000 0.250 142 N C -0.647 174.853 175.510 -0.016 0.000 1.117 142 N CA 1.843 54.883 53.050 -0.016 0.000 0.719 142 N CB -0.406 38.069 38.487 -0.019 0.000 1.081 142 N HN 0.573 nan 8.380 nan 0.000 0.557 143 D N -1.339 119.055 120.400 -0.009 0.000 2.423 143 D HA 0.730 5.368 4.640 -0.003 0.000 0.235 143 D C 0.941 177.238 176.300 -0.005 0.000 1.011 143 D CA 0.984 54.980 54.000 -0.007 0.000 0.963 143 D CB 1.284 42.084 40.800 0.000 0.000 1.349 143 D HN 0.349 nan 8.370 nan 0.000 0.508 144 G N -0.499 108.299 108.800 -0.003 0.000 2.642 144 G HA2 0.024 3.982 3.960 -0.003 0.000 0.231 144 G HA3 0.024 3.982 3.960 -0.003 0.000 0.231 144 G C -1.167 173.725 174.900 -0.014 0.000 1.338 144 G CA -0.144 44.959 45.100 0.006 0.000 0.883 144 G HN 1.016 nan 8.290 nan 0.000 0.570 145 V N -0.099 119.815 119.914 -0.000 0.000 2.888 145 V HA 0.698 4.817 4.120 -0.003 0.000 0.309 145 V C -0.013 176.067 176.094 -0.023 0.000 1.114 145 V CA -0.589 61.671 62.300 -0.067 0.000 0.940 145 V CB 2.006 33.766 31.823 -0.105 0.000 1.021 145 V HN 0.834 nan 8.190 nan 0.000 0.426 146 I N 3.495 123.986 120.570 -0.132 0.000 2.447 146 I HA 0.468 4.636 4.170 -0.003 0.000 0.287 146 I C -1.377 174.626 176.117 -0.189 0.000 1.023 146 I CA -0.497 60.776 61.300 -0.045 0.000 1.083 146 I CB 1.722 39.694 38.000 -0.046 0.000 1.245 146 I HN 0.512 nan 8.210 nan 0.000 0.434 147 Y N 4.835 125.144 120.300 0.016 0.000 2.320 147 Y HA 0.721 5.269 4.550 -0.003 0.000 0.334 147 Y C 0.443 176.237 175.900 -0.178 0.000 1.055 147 Y CA -0.425 57.582 58.100 -0.155 0.000 1.143 147 Y CB 1.740 40.261 38.460 0.101 0.000 1.193 147 Y HN 0.589 nan 8.280 nan 0.000 0.477 148 A N 3.324 125.969 122.820 -0.293 0.000 2.498 148 A HA 0.892 5.210 4.320 -0.003 0.000 0.298 148 A C -1.893 175.508 177.584 -0.303 0.000 1.075 148 A CA -0.657 51.318 52.037 -0.104 0.000 0.714 148 A CB 0.990 19.954 19.000 -0.060 0.000 1.299 148 A HN 0.522 nan 8.150 nan 0.000 0.407 149 F N 0.671 120.685 119.950 0.106 0.000 2.556 149 F HA 0.635 5.160 4.527 -0.003 0.000 0.314 149 F C -0.325 175.558 175.800 0.139 0.000 1.106 149 F CA -0.651 57.452 58.000 0.173 0.000 0.911 149 F CB 2.488 41.604 39.000 0.194 0.000 1.190 149 F HN 0.496 nan 8.300 nan 0.000 0.448 150 D N 1.236 121.836 120.400 0.334 0.000 2.890 150 D HA 0.256 4.894 4.640 -0.003 0.000 0.233 150 D C 0.359 176.857 176.300 0.331 0.000 1.306 150 D CA -0.297 53.859 54.000 0.260 0.000 0.929 150 D CB 2.459 43.365 40.800 0.177 0.000 1.512 150 D HN 0.381 nan 8.370 nan 0.000 0.568 151 V N 0.516 120.595 119.914 0.275 0.000 3.217 151 V HA 0.160 4.278 4.120 -0.003 0.000 0.264 151 V C 0.605 176.919 176.094 0.367 0.000 1.135 151 V CA 0.563 63.030 62.300 0.278 0.000 1.142 151 V CB -0.089 31.831 31.823 0.163 0.000 0.754 151 V HN 0.430 nan 8.190 nan 0.000 0.484 152 D N 0.978 121.531 120.400 0.255 0.000 2.428 152 D HA 0.156 4.794 4.640 -0.003 0.000 0.221 152 D C 1.064 177.394 176.300 0.051 0.000 1.123 152 D CA -0.084 54.013 54.000 0.162 0.000 0.869 152 D CB 1.815 42.682 40.800 0.111 0.000 1.032 152 D HN 0.337 nan 8.370 nan 0.000 0.506 153 E N 3.357 123.494 120.200 -0.104 0.000 2.118 153 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 153 E C 1.232 177.766 176.600 -0.111 0.000 0.992 153 E CA 1.348 57.569 56.400 -0.298 0.000 0.804 153 E CB 0.162 29.599 29.700 -0.439 0.000 0.741 153 E HN 0.435 nan 8.360 nan 0.000 0.458 154 N N 0.150 118.824 118.700 -0.044 0.000 2.120 154 N HA -0.186 4.553 4.740 -0.003 0.000 0.188 154 N C 1.886 177.397 175.510 0.002 0.000 1.024 154 N CA 1.286 54.328 53.050 -0.014 0.000 0.852 154 N CB -0.359 38.132 38.487 0.008 0.000 1.003 154 N HN 0.179 nan 8.380 nan 0.000 0.424 155 R N 1.004 121.515 120.500 0.019 0.000 2.092 155 R HA 0.038 4.376 4.340 -0.003 0.000 0.231 155 R C 2.351 178.668 176.300 0.028 0.000 1.119 155 R CA 0.583 56.705 56.100 0.036 0.000 0.970 155 R CB -0.323 30.012 30.300 0.057 0.000 0.864 155 R HN 0.169 nan 8.270 nan 0.000 0.440 156 L N 0.592 121.824 121.223 0.015 0.000 2.083 156 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 156 L C 2.296 179.160 176.870 -0.010 0.000 1.083 156 L CA 1.486 56.330 54.840 0.007 0.000 0.752 156 L CB -0.130 41.925 42.059 -0.007 0.000 0.899 156 L HN 0.192 nan 8.230 nan 0.000 0.433 157 R N -0.376 120.111 120.500 -0.021 0.000 2.081 157 R HA -0.222 4.116 4.340 -0.003 0.000 0.235 157 R C 2.220 178.518 176.300 -0.004 0.000 1.131 157 R CA 1.741 57.830 56.100 -0.018 0.000 0.960 157 R CB -0.340 29.946 30.300 -0.022 0.000 0.856 157 R HN 0.514 nan 8.270 nan 0.000 0.436 158 E N 0.125 120.330 120.200 0.008 0.000 2.051 158 E HA -0.170 4.178 4.350 -0.003 0.000 0.192 158 E C 1.365 177.980 176.600 0.025 0.000 0.991 158 E CA 1.708 58.120 56.400 0.020 0.000 0.799 158 E CB 0.077 29.797 29.700 0.033 0.000 0.748 158 E HN 0.189 nan 8.360 nan 0.000 0.449 159 T N 0.717 115.286 114.554 0.026 0.000 2.746 159 T HA -0.176 4.172 4.350 -0.003 0.000 0.267 159 T C 1.854 176.555 174.700 0.002 0.000 1.039 159 T CA 1.461 63.576 62.100 0.026 0.000 1.142 159 T CB -0.294 68.588 68.868 0.022 0.000 0.866 159 T HN 0.198 nan 8.240 nan 0.000 0.444 160 R N 0.468 120.961 120.500 -0.011 0.000 2.120 160 R HA 0.007 4.346 4.340 -0.003 0.000 0.234 160 R C 2.243 178.530 176.300 -0.021 0.000 1.123 160 R CA 1.038 57.123 56.100 -0.026 0.000 0.975 160 R CB -0.333 29.950 30.300 -0.029 0.000 0.866 160 R HN 0.380 nan 8.270 nan 0.000 0.446 161 L N 0.359 121.575 121.223 -0.011 0.000 2.072 161 L HA -0.131 4.207 4.340 -0.003 0.000 0.205 161 L C 1.853 178.715 176.870 -0.013 0.000 1.079 161 L CA 0.926 55.759 54.840 -0.012 0.000 0.752 161 L CB -0.479 41.577 42.059 -0.005 0.000 0.906 161 L HN 0.232 nan 8.230 nan 0.000 0.436 162 N N 0.385 119.088 118.700 0.005 0.000 2.084 162 N HA -0.153 4.585 4.740 -0.003 0.000 0.190 162 N C 1.928 177.434 175.510 -0.007 0.000 1.030 162 N CA 1.229 54.291 53.050 0.021 0.000 0.849 162 N CB -0.411 38.132 38.487 0.093 0.000 1.012 162 N HN 0.228 nan 8.380 nan 0.000 0.423 163 L N -0.092 121.118 121.223 -0.022 0.000 2.079 163 L HA -0.137 4.201 4.340 -0.003 0.000 0.210 163 L C 2.443 179.284 176.870 -0.047 0.000 1.081 163 L CA 1.019 55.831 54.840 -0.047 0.000 0.752 163 L CB -0.543 41.483 42.059 -0.056 0.000 0.896 163 L HN 0.189 nan 8.230 nan 0.000 0.433 164 S N 0.085 115.761 115.700 -0.041 0.000 2.368 164 S HA -0.238 4.230 4.470 -0.003 0.000 0.225 164 S C 2.198 176.770 174.600 -0.047 0.000 1.030 164 S CA 1.453 59.628 58.200 -0.041 0.000 0.999 164 S CB -0.160 63.019 63.200 -0.035 0.000 0.844 164 S HN 0.374 nan 8.310 nan 0.000 0.459 165 R N 0.255 120.724 120.500 -0.053 0.000 2.120 165 R HA 0.055 4.393 4.340 -0.003 0.000 0.234 165 R C 1.940 178.193 176.300 -0.077 0.000 1.123 165 R CA 1.452 57.508 56.100 -0.073 0.000 0.975 165 R CB -0.304 29.936 30.300 -0.101 0.000 0.866 165 R HN 0.461 nan 8.270 nan 0.000 0.446 166 L N -0.354 120.831 121.223 -0.065 0.000 2.554 166 L HA 0.214 4.552 4.340 -0.003 0.000 0.226 166 L C 1.129 177.965 176.870 -0.057 0.000 1.137 166 L CA 0.510 55.312 54.840 -0.063 0.000 0.863 166 L CB 0.138 42.160 42.059 -0.063 0.000 0.985 166 L HN 0.595 nan 8.230 nan 0.000 0.451 167 G N 0.590 109.359 108.800 -0.052 0.000 2.160 167 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.244 167 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.244 167 G C 0.138 175.010 174.900 -0.045 0.000 1.022 167 G CA 0.038 45.111 45.100 -0.045 0.000 0.741 167 G HN 0.112 nan 8.290 nan 0.000 0.508 168 V N 0.841 120.724 119.914 -0.052 0.000 2.488 168 V HA 0.419 4.537 4.120 -0.003 0.000 0.277 168 V C 1.511 177.571 176.094 -0.057 0.000 1.046 168 V CA 0.324 62.591 62.300 -0.055 0.000 0.986 168 V CB 1.390 33.174 31.823 -0.066 0.000 0.989 168 V HN 0.321 nan 8.190 nan 0.000 0.475 169 L N 4.093 125.284 121.223 -0.055 0.000 2.817 169 L HA 0.229 4.568 4.340 -0.003 0.000 0.248 169 L C 1.278 178.104 176.870 -0.073 0.000 1.133 169 L CA 0.037 54.842 54.840 -0.058 0.000 0.935 169 L CB 0.058 42.090 42.059 -0.045 0.000 1.266 169 L HN 0.795 nan 8.230 nan 0.000 0.535 170 N N -0.267 118.386 118.700 -0.079 0.000 2.238 170 N HA 0.089 4.827 4.740 -0.003 0.000 0.222 170 N C -0.319 175.103 175.510 -0.147 0.000 1.133 170 N CA -0.049 52.941 53.050 -0.099 0.000 0.854 170 N CB 0.319 38.764 38.487 -0.070 0.000 1.041 170 N HN -0.065 nan 8.380 nan 0.000 0.510 171 V N 1.293 121.113 119.914 -0.157 0.000 2.472 171 V HA 0.460 4.578 4.120 -0.003 0.000 0.290 171 V C 0.137 176.060 176.094 -0.284 0.000 1.037 171 V CA -0.757 61.418 62.300 -0.208 0.000 0.908 171 V CB 1.862 33.592 31.823 -0.154 0.000 0.985 171 V HN 0.106 nan 8.190 nan 0.000 0.454 172 I N 5.337 125.644 120.570 -0.438 0.000 2.389 172 I HA 0.435 4.603 4.170 -0.003 0.000 0.288 172 I C -0.779 174.934 176.117 -0.673 0.000 0.999 172 I CA -0.394 60.565 61.300 -0.568 0.000 1.129 172 I CB 1.679 39.187 38.000 -0.820 0.000 1.288 172 I HN 0.334 nan 8.210 nan 0.000 0.444 173 L N 6.365 127.293 121.223 -0.492 0.000 2.296 173 L HA 0.512 4.850 4.340 -0.003 0.000 0.286 173 L C -0.977 175.728 176.870 -0.276 0.000 1.023 173 L CA -0.498 54.115 54.840 -0.377 0.000 0.812 173 L CB 0.973 42.940 42.059 -0.155 0.000 1.223 173 L HN 0.345 nan 8.230 nan 0.000 0.421 174 F N 0.880 120.738 119.950 -0.153 0.000 2.480 174 F HA 0.264 4.789 4.527 -0.003 0.000 0.329 174 F C 0.624 176.495 175.800 0.118 0.000 1.091 174 F CA -0.912 57.054 58.000 -0.058 0.000 0.972 174 F CB 0.990 39.875 39.000 -0.192 0.000 1.150 174 F HN 0.429 nan 8.300 nan 0.000 0.467 175 H N 2.104 121.329 119.070 0.259 0.000 2.882 175 H HA 0.463 5.017 4.556 -0.003 0.000 0.258 175 H C -0.494 174.958 175.328 0.208 0.000 1.579 175 H CA 0.116 56.276 56.048 0.188 0.000 1.340 175 H CB 0.136 29.973 29.762 0.125 0.000 1.645 175 H HN 0.610 nan 8.280 nan 0.000 0.541 176 S N 2.512 118.393 115.700 0.302 0.000 2.636 176 S HA 0.163 4.631 4.470 -0.003 0.000 0.266 176 S C -1.228 173.604 174.600 0.387 0.000 1.147 176 S CA -0.706 57.650 58.200 0.260 0.000 0.815 176 S CB 1.559 64.941 63.200 0.302 0.000 1.119 176 S HN 0.482 nan 8.310 nan 0.000 0.470 177 S N 0.851 116.755 115.700 0.340 0.000 2.586 177 S HA 0.402 4.870 4.470 -0.003 0.000 0.274 177 S C 1.442 175.991 174.600 -0.084 0.000 1.281 177 S CA 0.267 58.558 58.200 0.152 0.000 1.035 177 S CB 0.837 64.057 63.200 0.034 0.000 0.962 177 S HN 1.226 nan 8.310 nan 0.000 0.512 178 S N 4.547 120.076 115.700 -0.286 0.000 2.500 178 S HA -0.031 4.437 4.470 -0.003 0.000 0.239 178 S C 1.627 175.861 174.600 -0.610 0.000 0.989 178 S CA 0.574 58.267 58.200 -0.845 0.000 0.951 178 S CB -0.631 62.285 63.200 -0.472 0.000 0.759 178 S HN 0.738 nan 8.310 nan 0.000 0.523 179 L N 0.731 121.705 121.223 -0.414 0.000 2.362 179 L HA -0.023 4.315 4.340 -0.003 0.000 0.219 179 L C 1.928 178.551 176.870 -0.410 0.000 1.134 179 L CA 0.917 55.524 54.840 -0.389 0.000 0.807 179 L CB -0.541 41.284 42.059 -0.390 0.000 0.927 179 L HN 0.456 nan 8.230 nan 0.000 0.447 180 H N -1.025 117.922 119.070 -0.206 0.000 2.526 180 H HA 0.077 4.631 4.556 -0.003 0.000 0.274 180 H C 2.031 177.296 175.328 -0.105 0.000 0.999 180 H CA 0.138 56.120 56.048 -0.110 0.000 1.157 180 H CB 0.406 30.148 29.762 -0.034 0.000 1.407 180 H HN 0.359 nan 8.280 nan 0.000 0.568 181 I N 0.773 121.230 120.570 -0.189 0.000 2.315 181 I HA -0.206 3.962 4.170 -0.003 0.000 0.251 181 I C 2.364 178.536 176.117 0.092 0.000 1.125 181 I CA 1.255 62.511 61.300 -0.073 0.000 1.392 181 I CB -0.090 37.761 38.000 -0.249 0.000 1.065 181 I HN 0.223 nan 8.210 nan 0.000 0.424 182 G N -0.273 108.551 108.800 0.039 0.000 2.470 182 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.220 182 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.220 182 G C 1.401 176.341 174.900 0.066 0.000 1.121 182 G CA 0.480 45.616 45.100 0.060 0.000 0.766 182 G HN 0.507 nan 8.290 nan 0.000 0.553 183 E N -0.467 119.778 120.200 0.076 0.000 2.478 183 E HA 0.020 4.368 4.350 -0.003 0.000 0.198 183 E C 1.841 178.461 176.600 0.033 0.000 1.046 183 E CA -0.080 56.351 56.400 0.051 0.000 0.870 183 E CB 0.047 29.775 29.700 0.047 0.000 0.818 183 E HN 0.310 nan 8.360 nan 0.000 0.527 184 L N 0.363 121.623 121.223 0.062 0.000 2.395 184 L HA -0.007 4.332 4.340 -0.003 0.000 0.218 184 L C 0.403 177.267 176.870 -0.010 0.000 1.130 184 L CA 0.825 55.681 54.840 0.027 0.000 0.826 184 L CB -0.629 41.468 42.059 0.064 0.000 0.941 184 L HN 0.121 nan 8.230 nan 0.000 0.451 185 N N -1.154 117.549 118.700 0.005 0.000 2.735 185 N HA -0.162 4.576 4.740 -0.003 0.000 0.248 185 N C -0.618 174.852 175.510 -0.067 0.000 1.083 185 N CA -0.097 52.944 53.050 -0.016 0.000 0.703 185 N CB -0.854 37.624 38.487 -0.015 0.000 1.005 185 N HN 0.068 nan 8.380 nan 0.000 0.550 186 V N 1.078 120.921 119.914 -0.119 0.000 2.581 186 V HA 0.279 4.397 4.120 -0.003 0.000 0.303 186 V C 0.245 176.124 176.094 -0.358 0.000 1.041 186 V CA -0.646 61.464 62.300 -0.316 0.000 0.907 186 V CB 1.886 33.341 31.823 -0.612 0.000 0.994 186 V HN 0.121 nan 8.190 nan 0.000 0.442 187 E N 4.095 124.089 120.200 -0.342 0.000 2.174 187 E HA 0.429 4.777 4.350 -0.003 0.000 0.282 187 E C -1.409 174.997 176.600 -0.323 0.000 0.992 187 E CA -0.477 55.806 56.400 -0.194 0.000 0.803 187 E CB 1.379 31.026 29.700 -0.089 0.000 1.090 187 E HN 0.344 nan 8.360 nan 0.000 0.396 188 F N 1.459 121.415 119.950 0.009 0.000 2.425 188 F HA 0.226 4.751 4.527 -0.003 0.000 0.331 188 F C 1.427 177.240 175.800 0.022 0.000 1.085 188 F CA -0.628 57.389 58.000 0.029 0.000 1.028 188 F CB 1.333 40.354 39.000 0.035 0.000 1.177 188 F HN 0.356 nan 8.300 nan 0.000 0.487 189 D N 0.668 121.195 120.400 0.212 0.000 2.183 189 D HA 0.012 4.650 4.640 -0.003 0.000 0.205 189 D C 0.317 176.691 176.300 0.123 0.000 0.962 189 D CA 1.313 55.388 54.000 0.125 0.000 0.849 189 D CB 0.373 41.229 40.800 0.092 0.000 0.978 189 D HN 0.260 nan 8.370 nan 0.000 0.488 190 K N 0.403 120.900 120.400 0.161 0.000 2.464 190 K HA 0.544 4.862 4.320 -0.003 0.000 0.253 190 K C -0.645 175.993 176.600 0.065 0.000 0.933 190 K CA -0.516 55.826 56.287 0.092 0.000 0.801 190 K CB 3.072 35.612 32.500 0.068 0.000 1.271 190 K HN -0.091 nan 8.250 nan 0.000 0.430 191 I N 2.450 123.018 120.570 -0.003 0.000 2.533 191 I HA 0.282 4.450 4.170 -0.003 0.000 0.290 191 I C -1.065 175.021 176.117 -0.052 0.000 1.056 191 I CA -1.157 60.100 61.300 -0.073 0.000 1.057 191 I CB 2.080 40.007 38.000 -0.121 0.000 1.240 191 I HN 0.269 nan 8.210 nan 0.000 0.423 192 L N 7.478 128.669 121.223 -0.053 0.000 2.280 192 L HA 0.476 4.815 4.340 -0.003 0.000 0.287 192 L C -1.045 175.793 176.870 -0.053 0.000 1.023 192 L CA -0.421 54.394 54.840 -0.042 0.000 0.819 192 L CB 1.303 43.348 42.059 -0.024 0.000 1.212 192 L HN 0.485 nan 8.230 nan 0.000 0.420 193 L N 6.192 127.376 121.223 -0.064 0.000 2.426 193 L HA 0.490 4.828 4.340 -0.003 0.000 0.255 193 L C -1.131 175.634 176.870 -0.175 0.000 1.080 193 L CA -0.368 54.416 54.840 -0.093 0.000 0.960 193 L CB 0.332 42.366 42.059 -0.040 0.000 1.326 193 L HN 0.642 nan 8.230 nan 0.000 0.441 194 D N 3.219 123.545 120.400 -0.124 0.000 2.303 194 D HA 0.525 5.163 4.640 -0.003 0.000 0.236 194 D C -0.225 176.010 176.300 -0.108 0.000 1.068 194 D CA -0.426 53.499 54.000 -0.124 0.000 0.830 194 D CB 1.938 42.719 40.800 -0.032 0.000 1.109 194 D HN 0.462 nan 8.370 nan 0.000 0.496 195 A N 3.479 126.206 122.820 -0.154 0.000 2.302 195 A HA 0.562 4.880 4.320 -0.003 0.000 0.285 195 A C -2.280 175.292 177.584 -0.020 0.000 1.105 195 A CA -1.309 50.669 52.037 -0.097 0.000 0.816 195 A CB -0.143 18.774 19.000 -0.138 0.000 1.067 195 A HN 0.433 nan 8.150 nan 0.000 0.489 196 P HA 0.042 nan 4.420 nan 0.000 0.264 196 P C -0.317 177.017 177.300 0.058 0.000 1.183 196 P CA -0.036 63.093 63.100 0.048 0.000 0.763 196 P CB 0.284 32.018 31.700 0.057 0.000 0.807 197 c N 4.180 122.828 118.600 0.080 0.000 2.896 197 c HA 0.192 4.760 4.570 -0.003 0.000 0.499 197 c C 1.265 175.407 174.090 0.086 0.000 1.022 197 c CA 0.803 57.190 56.329 0.095 0.000 1.127 197 c CB -2.475 40.104 42.510 0.116 0.000 1.452 197 c HN 0.726 nan 8.230 nan 0.000 0.580 198 T N -0.628 113.973 114.554 0.078 0.000 3.253 198 T HA 0.271 4.619 4.350 -0.003 0.000 0.299 198 T C 0.818 175.567 174.700 0.080 0.000 0.927 198 T CA 0.425 62.573 62.100 0.079 0.000 0.926 198 T CB -0.178 68.737 68.868 0.078 0.000 1.183 198 T HN 0.567 nan 8.240 nan 0.000 0.557 199 G N 1.215 110.061 108.800 0.076 0.000 2.525 199 G HA2 0.374 4.332 3.960 -0.003 0.000 0.276 199 G HA3 0.374 4.332 3.960 -0.003 0.000 0.276 199 G C 0.969 175.926 174.900 0.096 0.000 1.388 199 G CA -0.042 45.108 45.100 0.082 0.000 1.050 199 G HN 0.209 nan 8.290 nan 0.000 0.520 200 S N -0.488 115.283 115.700 0.118 0.000 2.462 200 S HA -0.122 4.346 4.470 -0.003 0.000 0.243 200 S C 2.333 176.998 174.600 0.108 0.000 1.003 200 S CA 1.306 59.603 58.200 0.162 0.000 0.970 200 S CB -0.306 63.020 63.200 0.210 0.000 0.762 200 S HN 0.806 nan 8.310 nan 0.000 0.510 201 G N 1.213 110.057 108.800 0.074 0.000 2.511 201 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.217 201 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.217 201 G C 1.532 176.468 174.900 0.061 0.000 1.133 201 G CA 1.231 46.363 45.100 0.053 0.000 0.792 201 G HN 0.641 nan 8.290 nan 0.000 0.539 202 T N -1.558 113.036 114.554 0.067 0.000 2.852 202 T HA 0.142 4.491 4.350 -0.003 0.000 0.256 202 T C 1.506 176.229 174.700 0.038 0.000 1.038 202 T CA 0.386 62.525 62.100 0.064 0.000 1.141 202 T CB -0.119 68.793 68.868 0.073 0.000 0.869 202 T HN 0.456 nan 8.240 nan 0.000 0.439 203 I N 2.871 123.439 120.570 -0.004 0.000 6.373 203 I HA -0.360 3.808 4.170 -0.003 0.000 0.126 203 I C -0.461 175.512 176.117 -0.239 0.000 1.554 203 I CA 1.158 62.354 61.300 -0.173 0.000 2.468 203 I CB -1.713 36.227 38.000 -0.100 0.000 2.951 203 I HN 0.834 nan 8.210 nan 0.000 0.282 217 D N 1.185 121.662 120.400 0.129 0.000 2.144 217 D HA -0.040 4.598 4.640 -0.003 0.000 0.199 217 D C 2.170 178.587 176.300 0.195 0.000 0.984 217 D CA 0.752 54.848 54.000 0.159 0.000 0.834 217 D CB 0.262 41.145 40.800 0.138 0.000 0.955 217 D HN 0.355 nan 8.370 nan 0.000 0.465 218 I N 0.952 121.621 120.570 0.165 0.000 2.252 218 I HA -0.212 3.956 4.170 -0.003 0.000 0.245 218 I C 2.336 178.506 176.117 0.090 0.000 1.102 218 I CA 0.848 62.215 61.300 0.113 0.000 1.385 218 I CB -0.087 37.957 38.000 0.073 0.000 1.064 218 I HN -0.141 nan 8.210 nan 0.000 0.414 219 K N 0.556 121.018 120.400 0.103 0.000 2.057 219 K HA -0.167 4.151 4.320 -0.003 0.000 0.206 219 K C 2.062 178.716 176.600 0.089 0.000 1.050 219 K CA 1.478 57.811 56.287 0.076 0.000 0.935 219 K CB -0.820 31.727 32.500 0.077 0.000 0.715 219 K HN 0.203 nan 8.250 nan 0.000 0.439 220 F N 1.689 121.643 119.950 0.006 0.000 2.095 220 F HA -0.288 4.238 4.527 -0.003 0.000 0.298 220 F C 2.286 178.086 175.800 -0.001 0.000 1.104 220 F CA 1.384 59.385 58.000 0.002 0.000 1.232 220 F CB -0.527 38.480 39.000 0.012 0.000 0.987 220 F HN -0.027 nan 8.300 nan 0.000 0.475 221 C N 0.245 119.566 119.300 0.034 0.000 2.429 221 C HA -0.188 4.270 4.460 -0.003 0.000 0.277 221 C C 2.784 177.711 174.990 -0.104 0.000 1.262 221 C CA 1.313 60.292 59.018 -0.066 0.000 1.733 221 C CB -1.355 26.418 27.740 0.056 0.000 2.010 221 C HN 0.646 nan 8.230 nan 0.000 0.483 222 Q N 0.865 120.629 119.800 -0.060 0.000 2.084 222 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 222 Q C 2.248 178.168 176.000 -0.133 0.000 0.978 222 Q CA 2.123 57.888 55.803 -0.062 0.000 0.844 222 Q CB -0.446 28.269 28.738 -0.038 0.000 0.898 222 Q HN 0.666 nan 8.270 nan 0.000 0.426 223 G N 1.202 109.895 108.800 -0.180 0.000 2.404 223 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.215 223 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.215 223 G C 1.339 176.090 174.900 -0.249 0.000 1.174 223 G CA 0.804 45.768 45.100 -0.227 0.000 0.780 223 G HN 0.390 nan 8.290 nan 0.000 0.537 224 L N 0.332 121.351 121.223 -0.341 0.000 2.083 224 L HA 0.085 4.423 4.340 -0.003 0.000 0.209 224 L C 1.685 178.463 176.870 -0.153 0.000 1.083 224 L CA 0.976 55.627 54.840 -0.314 0.000 0.752 224 L CB -0.603 41.178 42.059 -0.464 0.000 0.899 224 L HN 0.133 nan 8.230 nan 0.000 0.433 228 L N 1.374 122.594 121.223 -0.004 0.000 2.046 228 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 228 L C 2.284 179.162 176.870 0.012 0.000 1.077 228 L CA 1.282 56.108 54.840 -0.024 0.000 0.747 228 L CB -0.294 41.744 42.059 -0.034 0.000 0.896 228 L HN 0.149 nan 8.230 nan 0.000 0.432 229 L N 0.213 121.499 121.223 0.104 0.000 2.046 229 L HA -0.226 4.113 4.340 -0.003 0.000 0.208 229 L C 2.454 179.285 176.870 -0.065 0.000 1.077 229 L CA 1.855 56.746 54.840 0.086 0.000 0.747 229 L CB -0.546 41.635 42.059 0.203 0.000 0.896 229 L HN 0.305 nan 8.230 nan 0.000 0.432 230 E N -0.949 119.283 120.200 0.053 0.000 2.072 230 E HA -0.221 4.127 4.350 -0.003 0.000 0.191 230 E C 1.933 178.473 176.600 -0.100 0.000 0.985 230 E CA 0.958 57.330 56.400 -0.047 0.000 0.801 230 E CB 0.065 29.993 29.700 0.380 0.000 0.750 230 E HN 0.279 nan 8.360 nan 0.000 0.452 231 K N 0.085 120.458 120.400 -0.044 0.000 2.097 231 K HA -0.068 4.250 4.320 -0.003 0.000 0.206 231 K C 2.108 178.646 176.600 -0.104 0.000 1.049 231 K CA 1.175 57.421 56.287 -0.068 0.000 0.933 231 K CB -0.785 31.661 32.500 -0.090 0.000 0.717 231 K HN 0.299 nan 8.250 nan 0.000 0.442 232 G N 1.376 110.100 108.800 -0.127 0.000 2.404 232 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.215 232 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.215 232 G C 1.681 176.495 174.900 -0.142 0.000 1.174 232 G CA 0.404 45.420 45.100 -0.140 0.000 0.780 232 G HN 0.169 nan 8.290 nan 0.000 0.537 233 L N 0.295 121.382 121.223 -0.227 0.000 2.131 233 L HA -0.052 4.286 4.340 -0.003 0.000 0.210 233 L C 2.742 179.505 176.870 -0.178 0.000 1.092 233 L CA 1.322 55.998 54.840 -0.275 0.000 0.759 233 L CB -0.337 41.366 42.059 -0.592 0.000 0.903 233 L HN 0.381 nan 8.230 nan 0.000 0.435 234 E N 0.573 120.686 120.200 -0.146 0.000 2.085 234 E HA -0.205 4.143 4.350 -0.003 0.000 0.194 234 E C 1.881 178.484 176.600 0.004 0.000 0.994 234 E CA 1.950 58.321 56.400 -0.049 0.000 0.801 234 E CB 0.141 29.828 29.700 -0.020 0.000 0.743 234 E HN 0.434 nan 8.360 nan 0.000 0.453 235 V N -0.292 119.642 119.914 0.033 0.000 3.649 235 V HA 0.191 4.310 4.120 -0.003 0.000 0.275 235 V C 0.715 176.924 176.094 0.191 0.000 1.281 235 V CA -0.264 62.118 62.300 0.137 0.000 1.143 235 V CB -0.223 31.749 31.823 0.248 0.000 0.892 235 V HN 0.055 nan 8.190 nan 0.000 0.441 236 L N 3.067 124.345 121.223 0.091 0.000 2.349 236 L HA 0.410 4.748 4.340 -0.003 0.000 0.275 236 L C 0.624 177.530 176.870 0.059 0.000 1.115 236 L CA -0.469 54.425 54.840 0.091 0.000 0.820 236 L CB 0.965 43.032 42.059 0.014 0.000 1.135 236 L HN 0.555 nan 8.230 nan 0.000 0.445 237 K N 4.650 125.090 120.400 0.066 0.000 2.219 237 K HA 0.412 4.730 4.320 -0.003 0.000 0.258 237 K C -2.506 174.106 176.600 0.019 0.000 1.008 237 K CA -1.466 54.841 56.287 0.034 0.000 0.928 237 K CB -0.177 32.341 32.500 0.030 0.000 0.983 237 K HN 0.353 nan 8.250 nan 0.000 0.484 238 P HA 0.033 nan 4.420 nan 0.000 0.268 238 P C 0.392 177.696 177.300 0.006 0.000 1.204 238 P CA 0.888 63.992 63.100 0.005 0.000 0.768 238 P CB 0.874 32.576 31.700 0.004 0.000 0.842 239 G N 1.790 110.592 108.800 0.002 0.000 2.179 239 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.260 239 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.260 239 G C 0.657 175.561 174.900 0.007 0.000 0.977 239 G CA -0.129 44.973 45.100 0.003 0.000 0.641 239 G HN 0.881 nan 8.290 nan 0.000 0.533 240 G N -0.453 108.354 108.800 0.012 0.000 2.606 240 G HA2 0.545 4.503 3.960 -0.003 0.000 0.252 240 G HA3 0.545 4.503 3.960 -0.003 0.000 0.252 240 G C -0.048 174.856 174.900 0.008 0.000 1.206 240 G CA -0.243 44.870 45.100 0.022 0.000 0.861 240 G HN 0.460 nan 8.290 nan 0.000 0.561 241 I N 0.349 120.927 120.570 0.013 0.000 2.474 241 I HA 0.453 4.621 4.170 -0.003 0.000 0.294 241 I C -0.378 175.734 176.117 -0.008 0.000 1.005 241 I CA -0.655 60.643 61.300 -0.003 0.000 1.113 241 I CB 1.429 39.429 38.000 -0.001 0.000 1.289 241 I HN 0.335 nan 8.210 nan 0.000 0.436 242 L N 6.244 127.453 121.223 -0.023 0.000 2.385 242 L HA 0.643 4.982 4.340 -0.003 0.000 0.273 242 L C -1.325 175.533 176.870 -0.020 0.000 0.990 242 L CA -0.540 54.284 54.840 -0.026 0.000 0.821 242 L CB 2.036 44.071 42.059 -0.040 0.000 1.279 242 L HN 0.287 nan 8.230 nan 0.000 0.412 243 V N 4.780 124.682 119.914 -0.021 0.000 2.398 243 V HA 0.319 4.437 4.120 -0.003 0.000 0.286 243 V C -1.059 175.036 176.094 0.002 0.000 1.026 243 V CA -0.435 61.844 62.300 -0.034 0.000 0.868 243 V CB 1.486 33.267 31.823 -0.069 0.000 0.982 243 V HN 0.623 nan 8.190 nan 0.000 0.443 244 Y N 5.005 125.225 120.300 -0.134 0.000 2.331 244 Y HA 0.696 5.244 4.550 -0.003 0.000 0.338 244 Y C 0.216 176.010 175.900 -0.176 0.000 0.992 244 Y CA -0.296 57.742 58.100 -0.103 0.000 1.121 244 Y CB 1.662 40.102 38.460 -0.033 0.000 1.184 244 Y HN 0.711 nan 8.280 nan 0.000 0.469 245 S N 3.388 118.792 115.700 -0.493 0.000 2.556 245 S HA 0.863 5.331 4.470 -0.003 0.000 0.271 245 S C -0.729 173.569 174.600 -0.504 0.000 1.135 245 S CA -0.289 57.615 58.200 -0.494 0.000 0.858 245 S CB 1.814 64.762 63.200 -0.420 0.000 1.114 245 S HN 0.985 nan 8.310 nan 0.000 0.468 246 T N -2.360 111.942 114.554 -0.421 0.000 2.816 246 T HA 0.574 4.923 4.350 -0.003 0.000 0.299 246 T C -0.692 173.904 174.700 -0.173 0.000 1.230 246 T CA -0.738 61.218 62.100 -0.239 0.000 1.007 246 T CB 1.185 69.967 68.868 -0.144 0.000 1.289 246 T HN 0.777 nan 8.240 nan 0.000 0.508 247 c N 2.197 120.784 118.600 -0.022 0.000 2.513 247 c HA 0.746 5.314 4.570 -0.003 0.000 0.281 247 c C 0.720 174.837 174.090 0.046 0.000 1.501 247 c CA -0.377 55.997 56.329 0.074 0.000 1.749 247 c CB -1.820 40.765 42.510 0.125 0.000 2.955 247 c HN 0.890 nan 8.230 nan 0.000 0.532 248 S N -0.385 115.318 115.700 0.006 0.000 2.536 248 S HA 0.662 5.130 4.470 -0.003 0.000 0.298 248 S C 0.448 175.053 174.600 0.007 0.000 1.083 248 S CA -0.528 57.682 58.200 0.016 0.000 0.995 248 S CB 0.927 64.126 63.200 -0.002 0.000 1.058 248 S HN 0.478 nan 8.310 nan 0.000 0.488 249 L N 1.894 123.149 121.223 0.055 0.000 2.554 249 L HA 0.287 4.625 4.340 -0.003 0.000 0.225 249 L C 0.247 177.209 176.870 0.154 0.000 1.104 249 L CA 0.122 55.038 54.840 0.126 0.000 0.866 249 L CB -0.039 42.094 42.059 0.124 0.000 1.047 249 L HN 0.550 nan 8.230 nan 0.000 0.468 250 E N 0.908 121.135 120.200 0.045 0.000 2.366 250 E HA 0.040 4.389 4.350 -0.003 0.000 0.266 250 E C -1.727 174.725 176.600 -0.247 0.000 1.015 250 E CA -1.985 54.377 56.400 -0.063 0.000 0.906 250 E CB 0.590 30.240 29.700 -0.084 0.000 0.979 250 E HN -0.024 nan 8.360 nan 0.000 0.443 251 P HA -0.136 nan 4.420 nan 0.000 0.218 251 P C 0.767 177.553 177.300 -0.857 0.000 1.149 251 P CA 1.059 63.763 63.100 -0.662 0.000 0.817 251 P CB 0.405 31.599 31.700 -0.842 0.000 0.785 252 E N -0.206 119.545 120.200 -0.748 0.000 2.153 252 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 252 E C 1.534 178.044 176.600 -0.151 0.000 0.988 252 E CA 1.111 57.266 56.400 -0.409 0.000 0.811 252 E CB -0.549 29.061 29.700 -0.151 0.000 0.746 252 E HN 0.461 nan 8.360 nan 0.000 0.466 253 E N -0.497 119.597 120.200 -0.178 0.000 2.472 253 E HA 0.081 4.429 4.350 -0.003 0.000 0.196 253 E C 0.684 177.218 176.600 -0.109 0.000 1.033 253 E CA -0.053 56.299 56.400 -0.080 0.000 0.886 253 E CB 0.339 30.006 29.700 -0.055 0.000 0.944 253 E HN 0.158 nan 8.360 nan 0.000 0.492 254 N N 0.559 119.035 118.700 -0.374 0.000 2.690 254 N HA 0.013 4.751 4.740 -0.003 0.000 0.187 254 N C 1.393 176.487 175.510 -0.693 0.000 1.295 254 N CA 0.151 52.666 53.050 -0.891 0.000 1.100 254 N CB -0.449 37.056 38.487 -1.637 0.000 1.336 254 N HN -0.130 nan 8.380 nan 0.000 0.458 255 E N 0.882 120.708 120.200 -0.623 0.000 2.097 255 E HA -0.087 4.261 4.350 -0.003 0.000 0.196 255 E C 1.687 178.381 176.600 0.157 0.000 1.000 255 E CA 1.168 57.505 56.400 -0.106 0.000 0.804 255 E CB -0.278 29.416 29.700 -0.011 0.000 0.740 255 E HN 0.249 nan 8.360 nan 0.000 0.454 256 F N -0.175 119.709 119.950 -0.111 0.000 2.171 256 F HA -0.136 4.389 4.527 -0.003 0.000 0.300 256 F C 2.211 178.019 175.800 0.013 0.000 1.090 256 F CA 0.545 58.525 58.000 -0.034 0.000 1.293 256 F CB -0.958 38.020 39.000 -0.037 0.000 1.013 256 F HN -0.077 nan 8.300 nan 0.000 0.486 257 V N -0.115 119.897 119.914 0.163 0.000 2.358 257 V HA -0.245 3.874 4.120 -0.003 0.000 0.246 257 V C 2.486 178.656 176.094 0.127 0.000 1.047 257 V CA 1.059 63.438 62.300 0.133 0.000 1.035 257 V CB -0.485 31.332 31.823 -0.008 0.000 0.658 257 V HN 0.136 nan 8.190 nan 0.000 0.452 258 I N 0.134 120.700 120.570 -0.007 0.000 2.252 258 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 258 I C 2.526 178.678 176.117 0.058 0.000 1.102 258 I CA 1.628 62.923 61.300 -0.009 0.000 1.385 258 I CB -1.256 36.778 38.000 0.058 0.000 1.064 258 I HN 0.388 nan 8.210 nan 0.000 0.414 259 Q N 0.303 120.162 119.800 0.099 0.000 2.084 259 Q HA -0.258 4.080 4.340 -0.003 0.000 0.202 259 Q C 2.158 178.205 176.000 0.079 0.000 0.978 259 Q CA 1.903 57.748 55.803 0.070 0.000 0.844 259 Q CB -0.636 28.137 28.738 0.059 0.000 0.898 259 Q HN 0.514 nan 8.270 nan 0.000 0.426 260 W N 0.369 121.649 121.300 -0.033 0.000 2.358 260 W HA -0.137 4.521 4.660 -0.003 0.000 0.303 260 W C 1.998 178.512 176.519 -0.007 0.000 1.208 260 W CA 2.494 59.815 57.345 -0.041 0.000 1.274 260 W CB -0.760 28.684 29.460 -0.026 0.000 1.138 260 W HN 0.194 nan 8.180 nan 0.000 0.515 261 A N 0.407 123.161 122.820 -0.110 0.000 1.902 261 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 261 A C 2.139 179.648 177.584 -0.126 0.000 1.181 261 A CA 1.873 53.810 52.037 -0.166 0.000 0.623 261 A CB -1.094 17.907 19.000 0.002 0.000 0.818 261 A HN 0.403 nan 8.150 nan 0.000 0.443 262 L N -0.519 120.648 121.223 -0.093 0.000 2.083 262 L HA -0.178 4.161 4.340 -0.003 0.000 0.209 262 L C 1.802 178.592 176.870 -0.134 0.000 1.083 262 L CA 1.364 56.157 54.840 -0.078 0.000 0.752 262 L CB -0.527 41.505 42.059 -0.044 0.000 0.899 262 L HN 0.312 nan 8.230 nan 0.000 0.433 263 D N -0.846 119.440 120.400 -0.191 0.000 2.213 263 D HA -0.125 4.513 4.640 -0.003 0.000 0.205 263 D C 1.806 177.899 176.300 -0.346 0.000 0.961 263 D CA 0.927 54.801 54.000 -0.210 0.000 0.853 263 D CB -0.083 40.625 40.800 -0.153 0.000 0.967 263 D HN 0.219 nan 8.370 nan 0.000 0.496 264 N N -1.316 117.007 118.700 -0.628 0.000 2.409 264 N HA 0.041 4.779 4.740 -0.003 0.000 0.174 264 N C -0.321 174.569 175.510 -1.033 0.000 1.037 264 N CA 0.361 52.828 53.050 -0.972 0.000 0.898 264 N CB 0.413 37.868 38.487 -1.720 0.000 1.010 264 N HN -0.069 nan 8.380 nan 0.000 0.445 265 F N -0.430 119.312 119.950 -0.348 0.000 2.639 265 F HA 0.386 4.912 4.527 -0.003 0.000 0.339 265 F C -0.057 175.645 175.800 -0.163 0.000 1.071 265 F CA -1.197 56.662 58.000 -0.235 0.000 0.994 265 F CB 0.838 39.692 39.000 -0.242 0.000 1.341 265 F HN -0.213 nan 8.300 nan 0.000 0.498 266 D N 2.539 123.000 120.400 0.102 0.000 2.563 266 D HA 0.313 4.951 4.640 -0.003 0.000 0.222 266 D C -0.513 175.798 176.300 0.019 0.000 1.145 266 D CA 0.403 54.419 54.000 0.027 0.000 1.001 266 D CB 0.472 41.282 40.800 0.017 0.000 1.049 266 D HN 0.330 nan 8.370 nan 0.000 0.515 267 V N -1.277 118.643 119.914 0.009 0.000 3.160 267 V HA 0.761 4.879 4.120 -0.003 0.000 0.310 267 V C -0.731 175.351 176.094 -0.020 0.000 1.181 267 V CA -1.099 61.194 62.300 -0.012 0.000 1.047 267 V CB 2.899 34.706 31.823 -0.025 0.000 1.068 267 V HN 0.289 nan 8.190 nan 0.000 0.441 268 E N 1.784 121.970 120.200 -0.024 0.000 2.383 268 E HA 0.654 5.002 4.350 -0.003 0.000 0.275 268 E C -1.694 174.889 176.600 -0.028 0.000 0.918 268 E CA -1.092 55.294 56.400 -0.024 0.000 0.764 268 E CB 2.654 32.342 29.700 -0.020 0.000 1.252 268 E HN 0.707 nan 8.360 nan 0.000 0.449 269 L N 2.039 123.245 121.223 -0.027 0.000 2.357 269 L HA 0.468 4.806 4.340 -0.003 0.000 0.273 269 L C -0.194 176.657 176.870 -0.031 0.000 1.080 269 L CA -0.944 53.876 54.840 -0.034 0.000 0.803 269 L CB 0.760 42.800 42.059 -0.033 0.000 1.174 269 L HN 0.436 nan 8.230 nan 0.000 0.443 270 L N 2.818 124.019 121.223 -0.037 0.000 2.331 270 L HA 0.509 4.847 4.340 -0.003 0.000 0.275 270 L C -2.276 174.573 176.870 -0.034 0.000 1.022 270 L CA -2.084 52.739 54.840 -0.029 0.000 0.812 270 L CB 1.727 43.772 42.059 -0.024 0.000 1.257 270 L HN 0.291 nan 8.230 nan 0.000 0.435 271 P HA 0.189 nan 4.420 nan 0.000 0.268 271 P C -1.063 176.225 177.300 -0.020 0.000 1.204 271 P CA 0.158 63.243 63.100 -0.025 0.000 0.768 271 P CB 0.545 32.233 31.700 -0.020 0.000 0.842 272 L N 2.891 124.101 121.223 -0.021 0.000 2.362 272 L HA 0.390 4.728 4.340 -0.003 0.000 0.271 272 L C 1.512 178.389 176.870 0.012 0.000 1.002 272 L CA -0.642 54.210 54.840 0.021 0.000 0.818 272 L CB 2.315 44.368 42.059 -0.010 0.000 1.298 272 L HN 0.353 nan 8.230 nan 0.000 0.420 273 K N 1.902 122.297 120.400 -0.008 0.000 2.067 273 K HA 0.041 4.359 4.320 -0.003 0.000 0.203 273 K C -0.197 176.206 176.600 -0.329 0.000 1.048 273 K CA 0.896 57.031 56.287 -0.254 0.000 0.954 273 K CB 0.191 32.369 32.500 -0.535 0.000 0.737 273 K HN 0.398 nan 8.250 nan 0.000 0.444 274 Y N 0.020 120.396 120.300 0.127 0.000 2.335 274 Y HA 0.426 4.975 4.550 -0.003 0.000 0.323 274 Y C 0.901 176.845 175.900 0.074 0.000 1.224 274 Y CA 0.287 58.437 58.100 0.083 0.000 1.241 274 Y CB 1.549 39.995 38.460 -0.022 0.000 1.235 274 Y HN 0.430 nan 8.280 nan 0.000 0.492 275 G N 1.345 110.260 108.800 0.191 0.000 2.610 275 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.304 275 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.304 275 G C -1.136 173.863 174.900 0.165 0.000 1.309 275 G CA -0.970 44.143 45.100 0.021 0.000 0.906 275 G HN 0.586 nan 8.290 nan 0.000 0.521 276 E N 0.753 121.064 120.200 0.185 0.000 2.232 276 E HA 0.525 4.873 4.350 -0.003 0.000 0.265 276 E C -2.363 174.330 176.600 0.155 0.000 1.001 276 E CA -1.716 54.823 56.400 0.231 0.000 0.870 276 E CB 1.457 31.390 29.700 0.389 0.000 1.175 276 E HN 0.304 nan 8.360 nan 0.000 0.407 277 P HA -0.008 nan 4.420 nan 0.000 0.268 277 P C -1.015 176.372 177.300 0.145 0.000 1.205 277 P CA 0.143 63.306 63.100 0.106 0.000 0.771 277 P CB 0.603 32.357 31.700 0.090 0.000 0.858 278 A N 3.544 126.440 122.820 0.126 0.000 2.366 278 A HA 0.236 4.554 4.320 -0.003 0.000 0.250 278 A C 0.015 177.699 177.584 0.165 0.000 1.099 278 A CA -0.290 51.871 52.037 0.205 0.000 0.794 278 A CB -0.446 18.726 19.000 0.287 0.000 1.056 278 A HN 0.526 nan 8.150 nan 0.000 0.499 279 L N 0.700 122.012 121.223 0.149 0.000 2.360 279 L HA 0.260 4.598 4.340 -0.003 0.000 0.276 279 L C 1.392 178.288 176.870 0.043 0.000 1.121 279 L CA 0.295 55.171 54.840 0.060 0.000 0.845 279 L CB 0.888 42.924 42.059 -0.038 0.000 1.143 279 L HN 0.966 nan 8.230 nan 0.000 0.452 280 T N -2.134 112.437 114.554 0.028 0.000 3.054 280 T HA 0.054 4.402 4.350 -0.003 0.000 0.255 280 T C 0.739 175.448 174.700 0.014 0.000 1.035 280 T CA -0.182 61.937 62.100 0.031 0.000 0.941 280 T CB -0.102 68.783 68.868 0.030 0.000 1.026 280 T HN 0.656 nan 8.240 nan 0.000 0.533 281 N N 1.923 120.613 118.700 -0.016 0.000 2.628 281 N HA 0.204 4.942 4.740 -0.003 0.000 0.299 281 N C -2.971 172.492 175.510 -0.079 0.000 1.834 281 N CA -1.162 51.874 53.050 -0.024 0.000 0.871 281 N CB 1.341 39.811 38.487 -0.028 0.000 1.377 281 N HN 0.209 nan 8.380 nan 0.000 0.493 282 P HA 0.065 nan 4.420 nan 0.000 0.271 282 P C -0.335 176.859 177.300 -0.176 0.000 1.226 282 P CA 0.365 63.254 63.100 -0.353 0.000 0.765 282 P CB -0.025 31.441 31.700 -0.391 0.000 0.835 283 F N 2.317 122.223 119.950 -0.074 0.000 3.034 283 F HA -0.192 4.333 4.527 -0.003 0.000 0.286 283 F C 1.498 177.291 175.800 -0.013 0.000 0.804 283 F CA 1.421 59.397 58.000 -0.040 0.000 1.161 283 F CB -2.724 36.277 39.000 0.002 0.000 1.317 283 F HN 0.673 nan 8.300 nan 0.000 0.453 284 G N -0.945 107.912 108.800 0.095 0.000 2.159 284 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.256 284 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.256 284 G C 0.072 175.010 174.900 0.063 0.000 0.977 284 G CA -0.035 45.102 45.100 0.062 0.000 0.652 284 G HN 0.418 nan 8.290 nan 0.000 0.531 285 I N 1.500 122.127 120.570 0.096 0.000 2.322 285 I HA 0.316 4.484 4.170 -0.003 0.000 0.292 285 I C 0.498 176.636 176.117 0.035 0.000 1.060 285 I CA -1.054 60.285 61.300 0.066 0.000 1.309 285 I CB 0.649 38.711 38.000 0.103 0.000 1.415 285 I HN 0.098 nan 8.210 nan 0.000 0.492 286 E N 6.238 126.443 120.200 0.008 0.000 2.265 286 E HA 0.303 4.652 4.350 -0.003 0.000 0.272 286 E C -0.408 176.190 176.600 -0.003 0.000 1.067 286 E CA 0.143 56.545 56.400 0.003 0.000 0.900 286 E CB 0.598 30.296 29.700 -0.004 0.000 1.017 286 E HN 0.412 nan 8.360 nan 0.000 0.431 287 L N 1.498 122.728 121.223 0.012 0.000 2.365 287 L HA 0.434 4.772 4.340 -0.003 0.000 0.267 287 L C 0.333 177.209 176.870 0.011 0.000 1.033 287 L CA -1.167 53.681 54.840 0.014 0.000 0.802 287 L CB 1.432 43.520 42.059 0.049 0.000 1.267 287 L HN 0.365 nan 8.230 nan 0.000 0.457 288 S N 0.165 115.871 115.700 0.010 0.000 2.549 288 S HA -0.054 4.415 4.470 -0.003 0.000 0.286 288 S C 0.886 175.494 174.600 0.013 0.000 1.314 288 S CA -0.205 57.998 58.200 0.005 0.000 1.062 288 S CB 1.098 64.299 63.200 0.000 0.000 0.865 288 S HN 0.641 nan 8.310 nan 0.000 0.498 289 E N 2.477 122.681 120.200 0.008 0.000 2.209 289 E HA -0.226 4.122 4.350 -0.003 0.000 0.196 289 E C 1.766 178.373 176.600 0.012 0.000 0.993 289 E CA 1.652 58.058 56.400 0.011 0.000 0.819 289 E CB -0.116 29.587 29.700 0.005 0.000 0.745 289 E HN 0.802 nan 8.360 nan 0.000 0.477 290 E N -0.169 120.035 120.200 0.007 0.000 2.209 290 E HA -0.187 4.161 4.350 -0.003 0.000 0.196 290 E C 1.542 178.149 176.600 0.011 0.000 0.993 290 E CA 1.171 57.573 56.400 0.004 0.000 0.819 290 E CB -0.109 29.589 29.700 -0.003 0.000 0.745 290 E HN 0.328 nan 8.360 nan 0.000 0.477 291 I N 1.473 122.060 120.570 0.028 0.000 2.567 291 I HA -0.223 3.945 4.170 -0.003 0.000 0.257 291 I C 1.862 178.009 176.117 0.050 0.000 1.184 291 I CA 1.282 62.614 61.300 0.053 0.000 1.451 291 I CB -0.759 37.289 38.000 0.081 0.000 1.089 291 I HN 0.167 nan 8.210 nan 0.000 0.441 292 K N 0.627 121.048 120.400 0.035 0.000 2.515 292 K HA -0.098 4.220 4.320 -0.003 0.000 0.196 292 K C 1.481 178.087 176.600 0.009 0.000 1.038 292 K CA 0.367 56.674 56.287 0.032 0.000 0.967 292 K CB -0.086 32.431 32.500 0.028 0.000 0.780 292 K HN 0.406 nan 8.250 nan 0.000 0.483 293 N N 0.953 119.649 118.700 -0.007 0.000 2.396 293 N HA -0.046 4.692 4.740 -0.003 0.000 0.180 293 N C 0.533 176.000 175.510 -0.071 0.000 1.028 293 N CA 0.284 53.315 53.050 -0.031 0.000 0.893 293 N CB 0.132 38.599 38.487 -0.033 0.000 0.967 293 N HN 0.119 nan 8.380 nan 0.000 0.440 294 A N 1.399 124.170 122.820 -0.082 0.000 2.332 294 A HA 0.472 4.790 4.320 -0.003 0.000 0.258 294 A C 0.294 177.762 177.584 -0.194 0.000 1.087 294 A CA -0.109 51.799 52.037 -0.215 0.000 0.802 294 A CB 0.630 19.516 19.000 -0.190 0.000 1.042 294 A HN 0.057 nan 8.150 nan 0.000 0.489 295 R N 0.378 120.666 120.500 -0.353 0.000 2.888 295 R HA 0.670 5.008 4.340 -0.003 0.000 0.266 295 R C -0.906 175.251 176.300 -0.238 0.000 1.020 295 R CA -0.658 55.322 56.100 -0.201 0.000 0.963 295 R CB 1.519 31.744 30.300 -0.126 0.000 1.197 295 R HN 0.829 nan 8.270 nan 0.000 0.481 296 R N 0.594 121.027 120.500 -0.111 0.000 2.673 296 R HA 0.572 4.910 4.340 -0.003 0.000 0.281 296 R C -0.767 175.343 176.300 -0.317 0.000 0.991 296 R CA -0.760 55.222 56.100 -0.197 0.000 0.896 296 R CB 2.124 32.281 30.300 -0.237 0.000 1.201 296 R HN 0.349 nan 8.270 nan 0.000 0.457 297 L N 3.102 124.120 121.223 -0.342 0.000 2.329 297 L HA 0.533 4.872 4.340 -0.003 0.000 0.279 297 L C -1.178 175.535 176.870 -0.263 0.000 1.014 297 L CA -0.860 53.738 54.840 -0.403 0.000 0.814 297 L CB 1.183 43.023 42.059 -0.366 0.000 1.257 297 L HN 0.492 nan 8.230 nan 0.000 0.424 298 Y N 2.682 123.198 120.300 0.361 0.000 2.393 298 Y HA 0.327 4.875 4.550 -0.003 0.000 0.341 298 Y C -1.574 174.394 175.900 0.113 0.000 0.988 298 Y CA -1.941 56.230 58.100 0.119 0.000 1.078 298 Y CB 1.390 39.839 38.460 -0.020 0.000 1.203 298 Y HN 0.400 nan 8.280 nan 0.000 0.453 299 P HA -0.156 nan 4.420 nan 0.000 0.225 299 P C 0.471 177.810 177.300 0.065 0.000 1.148 299 P CA 1.594 64.756 63.100 0.104 0.000 0.779 299 P CB 0.371 32.107 31.700 0.059 0.000 0.780 300 D N 0.233 120.652 120.400 0.033 0.000 2.347 300 D HA -0.060 4.578 4.640 -0.003 0.000 0.213 300 D C 1.530 177.803 176.300 -0.046 0.000 0.985 300 D CA 0.753 54.739 54.000 -0.023 0.000 0.879 300 D CB -0.520 40.232 40.800 -0.081 0.000 0.919 300 D HN 0.250 nan 8.370 nan 0.000 0.526 301 V N -3.151 116.724 119.914 -0.064 0.000 3.368 301 V HA 0.317 4.435 4.120 -0.003 0.000 0.255 301 V C 1.164 177.104 176.094 -0.256 0.000 1.466 301 V CA 0.068 62.246 62.300 -0.204 0.000 1.095 301 V CB -0.498 31.117 31.823 -0.346 0.000 0.899 301 V HN 0.029 nan 8.190 nan 0.000 0.440 302 H N 1.175 120.319 119.070 0.124 0.000 2.586 302 H HA 0.454 5.008 4.556 -0.003 0.000 0.273 302 H C 0.315 175.727 175.328 0.139 0.000 0.997 302 H CA 0.349 56.494 56.048 0.163 0.000 1.177 302 H CB 0.243 30.123 29.762 0.197 0.000 1.471 302 H HN 0.505 nan 8.280 nan 0.000 0.538 303 E N 0.957 121.257 120.200 0.166 0.000 2.389 303 E HA -0.191 4.157 4.350 -0.003 0.000 0.243 303 E C -0.206 176.473 176.600 0.132 0.000 1.154 303 E CA 0.816 57.286 56.400 0.116 0.000 0.723 303 E CB -1.418 28.329 29.700 0.079 0.000 1.261 303 E HN 0.638 nan 8.360 nan 0.000 0.390 304 T N -4.542 110.102 114.554 0.151 0.000 2.804 304 T HA 0.613 4.961 4.350 -0.003 0.000 0.290 304 T C 0.332 175.086 174.700 0.091 0.000 1.099 304 T CA -0.636 61.533 62.100 0.114 0.000 1.011 304 T CB 1.982 70.908 68.868 0.097 0.000 1.291 304 T HN -0.029 nan 8.240 nan 0.000 0.523 305 S N -0.391 115.355 115.700 0.075 0.000 2.634 305 S HA 0.595 5.063 4.470 -0.003 0.000 0.261 305 S C 0.935 175.584 174.600 0.082 0.000 1.271 305 S CA -0.370 57.878 58.200 0.079 0.000 0.985 305 S CB 0.096 63.350 63.200 0.091 0.000 0.968 305 S HN 1.096 nan 8.310 nan 0.000 0.568 306 G N 0.184 109.018 108.800 0.058 0.000 2.340 306 G HA2 0.406 4.364 3.960 -0.003 0.000 0.245 306 G HA3 0.406 4.364 3.960 -0.003 0.000 0.245 306 G C -1.040 173.918 174.900 0.096 0.000 1.294 306 G CA 0.109 45.216 45.100 0.012 0.000 0.896 306 G HN 0.407 nan 8.290 nan 0.000 0.522 307 F N 2.339 122.190 119.950 -0.165 0.000 2.601 307 F HA 0.743 5.268 4.527 -0.003 0.000 0.309 307 F C -1.562 174.180 175.800 -0.097 0.000 1.089 307 F CA -1.797 56.125 58.000 -0.130 0.000 0.940 307 F CB 2.222 41.110 39.000 -0.186 0.000 1.273 307 F HN 0.457 nan 8.300 nan 0.000 0.450 308 F N 7.260 126.645 119.950 -0.941 0.000 2.581 308 F HA 0.762 5.287 4.527 -0.003 0.000 0.311 308 F C -2.006 173.242 175.800 -0.921 0.000 1.113 308 F CA -0.928 56.673 58.000 -0.664 0.000 0.935 308 F CB 1.431 40.230 39.000 -0.336 0.000 1.232 308 F HN 0.536 nan 8.300 nan 0.000 0.445 309 I N 4.629 124.374 120.570 -1.375 0.000 2.692 309 I HA 0.827 4.995 4.170 -0.003 0.000 0.293 309 I C -1.926 173.615 176.117 -0.959 0.000 1.200 309 I CA -0.540 60.138 61.300 -1.038 0.000 1.036 309 I CB 1.874 39.375 38.000 -0.831 0.000 1.258 309 I HN 0.875 nan 8.210 nan 0.000 0.421 310 A N 6.399 128.880 122.820 -0.566 0.000 2.449 310 A HA 0.618 4.936 4.320 -0.003 0.000 0.302 310 A C -1.488 175.984 177.584 -0.187 0.000 1.048 310 A CA -0.726 51.097 52.037 -0.356 0.000 0.708 310 A CB 1.763 20.623 19.000 -0.234 0.000 1.274 310 A HN 0.659 nan 8.150 nan 0.000 0.410 311 K N 2.803 123.113 120.400 -0.150 0.000 2.339 311 K HA 0.660 4.978 4.320 -0.003 0.000 0.264 311 K C -1.403 175.158 176.600 -0.065 0.000 0.986 311 K CA -0.288 55.943 56.287 -0.094 0.000 0.866 311 K CB 0.538 32.989 32.500 -0.082 0.000 1.103 311 K HN 0.657 nan 8.250 nan 0.000 0.441 312 I N 4.047 124.586 120.570 -0.051 0.000 2.377 312 I HA 0.385 4.553 4.170 -0.003 0.000 0.293 312 I C -0.083 176.010 176.117 -0.039 0.000 0.987 312 I CA -0.914 60.358 61.300 -0.047 0.000 1.185 312 I CB 1.749 39.716 38.000 -0.056 0.000 1.341 312 I HN 0.502 nan 8.210 nan 0.000 0.455 313 R N 5.839 126.319 120.500 -0.034 0.000 2.445 313 R HA 0.374 4.712 4.340 -0.003 0.000 0.308 313 R C -0.667 175.617 176.300 -0.027 0.000 0.961 313 R CA -0.791 55.294 56.100 -0.025 0.000 0.862 313 R CB 1.438 31.727 30.300 -0.018 0.000 1.144 313 R HN 0.541 nan 8.270 nan 0.000 0.447 314 K N 4.491 124.875 120.400 -0.026 0.000 2.258 314 K HA 0.148 4.466 4.320 -0.003 0.000 0.284 314 K C -0.459 176.133 176.600 -0.013 0.000 1.051 314 K CA -0.570 55.702 56.287 -0.026 0.000 0.923 314 K CB 0.637 33.119 32.500 -0.029 0.000 1.046 314 K HN 0.321 nan 8.250 nan 0.000 0.474 315 L N 0.000 121.217 121.223 -0.010 0.000 2.949 315 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 315 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 315 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502