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 3lba_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLLKKIYET RDFLTAKGVQ KPEFGLILGS GLGELAEEIE NALVLNYADI DATA SEQUENCE PNWGRSXXXX XXGKLIYGEL AGRKVLALQG RFHYYEGNSM ELVTFPIRIM DATA SEQUENCE KALGCQGLIV TNAAGGIGFG PGTLMAISDH INLTGANPLM GENLDDFGFR DATA SEQUENCE FPDMSNAYTA DYREVAHQVA DKIGIKLDEG VYIGVSGPSY ETPAEIRAFK DATA SEQUENCE TLGADAVGMS TVPEVIVAVH SGLKVLGISA ITNYAAGFQS ELNXXXVVAV DATA SEQUENCE TQQIKEDFKG LVKAILVEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 S N 0.461 116.162 115.700 0.003 0.000 2.369 2 S HA -0.160 4.307 4.470 -0.004 0.000 0.225 2 S C 1.534 176.123 174.600 -0.018 0.000 1.043 2 S CA 2.639 60.833 58.200 -0.010 0.000 1.074 2 S CB -0.411 62.772 63.200 -0.030 0.000 0.962 2 S HN 0.585 nan 8.310 nan 0.000 0.433 3 L N 1.587 122.789 121.223 -0.035 0.000 2.012 3 L HA -0.001 4.336 4.340 -0.004 0.000 0.210 3 L C 2.284 179.136 176.870 -0.030 0.000 1.073 3 L CA 1.759 56.572 54.840 -0.047 0.000 0.748 3 L CB -0.918 41.097 42.059 -0.073 0.000 0.891 3 L HN 0.439 nan 8.230 nan 0.000 0.431 4 L N -0.628 120.577 121.223 -0.030 0.000 2.012 4 L HA -0.277 4.060 4.340 -0.004 0.000 0.210 4 L C 2.707 179.551 176.870 -0.043 0.000 1.073 4 L CA 1.820 56.622 54.840 -0.063 0.000 0.748 4 L CB -0.469 41.629 42.059 0.066 0.000 0.891 4 L HN 0.384 nan 8.230 nan 0.000 0.431 5 K N 0.142 120.590 120.400 0.081 0.000 2.063 5 K HA -0.250 4.067 4.320 -0.004 0.000 0.208 5 K C 2.112 178.778 176.600 0.109 0.000 1.048 5 K CA 1.533 57.905 56.287 0.142 0.000 0.928 5 K CB 0.126 32.689 32.500 0.106 0.000 0.713 5 K HN 0.047 nan 8.250 nan 0.000 0.442 6 K N 0.795 121.237 120.400 0.071 0.000 2.063 6 K HA -0.112 4.205 4.320 -0.004 0.000 0.208 6 K C 1.940 178.678 176.600 0.229 0.000 1.048 6 K CA 1.187 57.549 56.287 0.124 0.000 0.928 6 K CB -0.212 32.317 32.500 0.047 0.000 0.713 6 K HN 0.135 nan 8.250 nan 0.000 0.442 7 I N -0.015 120.615 120.570 0.101 0.000 2.127 7 I HA -0.282 3.886 4.170 -0.004 0.000 0.241 7 I C 2.016 178.074 176.117 -0.098 0.000 1.075 7 I CA 1.731 62.968 61.300 -0.105 0.000 1.334 7 I CB -1.066 36.691 38.000 -0.405 0.000 1.040 7 I HN 0.120 nan 8.210 nan 0.000 0.405 8 Y N 1.029 121.410 120.300 0.135 0.000 2.224 8 Y HA -0.199 4.348 4.550 -0.005 0.000 0.289 8 Y C 2.697 178.659 175.900 0.103 0.000 1.146 8 Y CA 1.291 59.451 58.100 0.101 0.000 1.182 8 Y CB -0.891 37.616 38.460 0.078 0.000 0.983 8 Y HN 0.319 nan 8.280 nan 0.000 0.524 9 E N -0.332 120.013 120.200 0.242 0.000 2.047 9 E HA -0.170 4.178 4.350 -0.004 0.000 0.191 9 E C 1.859 178.585 176.600 0.210 0.000 0.987 9 E CA 1.881 58.396 56.400 0.193 0.000 0.799 9 E CB -0.036 29.750 29.700 0.144 0.000 0.752 9 E HN 0.367 nan 8.360 nan 0.000 0.449 10 T N 0.763 115.456 114.554 0.232 0.000 2.821 10 T HA -0.138 4.210 4.350 -0.004 0.000 0.267 10 T C 1.790 176.638 174.700 0.247 0.000 1.046 10 T CA 1.094 63.353 62.100 0.266 0.000 1.139 10 T CB -0.223 68.896 68.868 0.418 0.000 0.871 10 T HN 0.169 nan 8.240 nan 0.000 0.454 11 R N 1.080 121.686 120.500 0.176 0.000 2.091 11 R HA -0.155 4.182 4.340 -0.004 0.000 0.238 11 R C 1.659 178.033 176.300 0.124 0.000 1.136 11 R CA 1.919 58.100 56.100 0.135 0.000 0.959 11 R CB -0.304 30.092 30.300 0.161 0.000 0.856 11 R HN 0.312 nan 8.270 nan 0.000 0.437 12 D N 0.080 120.573 120.400 0.155 0.000 2.097 12 D HA -0.171 4.466 4.640 -0.004 0.000 0.197 12 D C 1.620 177.984 176.300 0.107 0.000 0.984 12 D CA 0.969 55.032 54.000 0.105 0.000 0.826 12 D CB -0.570 40.295 40.800 0.108 0.000 0.973 12 D HN 0.204 nan 8.370 nan 0.000 0.460 13 F N 1.311 121.273 119.950 0.021 0.000 2.147 13 F HA -0.212 4.313 4.527 -0.003 0.000 0.301 13 F C 1.980 177.759 175.800 -0.034 0.000 1.084 13 F CA 1.306 59.306 58.000 -0.000 0.000 1.268 13 F CB -0.142 38.865 39.000 0.013 0.000 1.009 13 F HN -0.084 nan 8.300 nan 0.000 0.486 14 L N -1.457 119.752 121.223 -0.024 0.000 2.168 14 L HA -0.102 4.235 4.340 -0.004 0.000 0.203 14 L C 2.352 179.078 176.870 -0.240 0.000 1.078 14 L CA 1.143 55.878 54.840 -0.176 0.000 0.780 14 L CB -0.878 41.164 42.059 -0.028 0.000 0.939 14 L HN 0.023 nan 8.230 nan 0.000 0.451 15 T N 0.339 114.804 114.554 -0.148 0.000 2.624 15 T HA -0.292 4.056 4.350 -0.004 0.000 0.268 15 T C 1.933 176.532 174.700 -0.168 0.000 1.041 15 T CA 1.769 63.780 62.100 -0.148 0.000 1.159 15 T CB -0.303 68.517 68.868 -0.080 0.000 0.863 15 T HN 0.451 nan 8.240 nan 0.000 0.434 16 A N 1.280 124.000 122.820 -0.166 0.000 1.986 16 A HA -0.144 4.174 4.320 -0.004 0.000 0.220 16 A C 2.207 179.642 177.584 -0.248 0.000 1.171 16 A CA 1.410 53.340 52.037 -0.179 0.000 0.640 16 A CB -0.324 18.589 19.000 -0.145 0.000 0.811 16 A HN 0.235 nan 8.150 nan 0.000 0.451 17 K N -1.624 118.548 120.400 -0.380 0.000 2.432 17 K HA 0.084 4.402 4.320 -0.004 0.000 0.196 17 K C 1.059 177.527 176.600 -0.219 0.000 1.038 17 K CA 0.855 56.926 56.287 -0.361 0.000 0.986 17 K CB -0.014 32.173 32.500 -0.520 0.000 0.782 17 K HN 0.826 nan 8.250 nan 0.000 0.485 18 G N 0.525 109.200 108.800 -0.209 0.000 2.151 18 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.140 18 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.140 18 G C -0.133 174.623 174.900 -0.240 0.000 1.020 18 G CA -0.227 44.786 45.100 -0.144 0.000 0.688 18 G HN 0.037 nan 8.290 nan 0.000 0.500 19 V N 2.038 121.722 119.914 -0.383 0.000 2.287 19 V HA 0.202 4.320 4.120 -0.004 0.000 0.246 19 V C 1.582 177.310 176.094 -0.611 0.000 1.165 19 V CA 0.788 62.630 62.300 -0.764 0.000 1.088 19 V CB 0.811 32.285 31.823 -0.581 0.000 1.242 19 V HN 0.532 nan 8.190 nan 0.000 0.497 20 Q N 3.614 123.080 119.800 -0.557 0.000 1.922 20 Q HA -0.007 4.331 4.340 -0.004 0.000 0.201 20 Q C 0.789 176.728 176.000 -0.101 0.000 0.979 20 Q CA 1.368 57.064 55.803 -0.178 0.000 0.841 20 Q CB 0.222 28.976 28.738 0.025 0.000 0.903 20 Q HN 0.832 nan 8.270 nan 0.000 0.431 21 K N 0.157 120.570 120.400 0.021 0.000 3.262 21 K HA 0.379 4.696 4.320 -0.004 0.000 0.166 21 K C -2.757 173.920 176.600 0.128 0.000 1.091 21 K CA -1.357 54.955 56.287 0.041 0.000 0.798 21 K CB 1.319 33.844 32.500 0.041 0.000 0.953 21 K HN 0.017 nan 8.250 nan 0.000 0.588 22 P HA -0.026 nan 4.420 nan 0.000 0.265 22 P C -0.325 176.986 177.300 0.018 0.000 1.193 22 P CA 0.310 63.546 63.100 0.226 0.000 0.765 22 P CB 1.187 33.017 31.700 0.216 0.000 0.823 23 E N 1.239 121.392 120.200 -0.080 0.000 2.201 23 E HA 0.085 4.433 4.350 -0.004 0.000 0.193 23 E C -0.095 176.146 176.600 -0.598 0.000 0.957 23 E CA 0.728 56.899 56.400 -0.382 0.000 0.858 23 E CB -0.018 29.358 29.700 -0.539 0.000 0.816 23 E HN 0.397 nan 8.360 nan 0.000 0.475 24 F N 0.792 120.782 119.950 0.065 0.000 2.467 24 F HA 0.450 4.968 4.527 -0.015 0.000 0.336 24 F C 0.744 176.586 175.800 0.070 0.000 1.123 24 F CA -1.159 56.877 58.000 0.060 0.000 0.964 24 F CB 1.689 40.703 39.000 0.023 0.000 1.136 24 F HN -0.176 nan 8.300 nan 0.000 0.447 25 G N 2.719 111.672 108.800 0.255 0.000 2.403 25 G HA2 0.447 4.404 3.960 -0.004 0.000 0.259 25 G HA3 0.447 4.404 3.960 -0.004 0.000 0.259 25 G C -1.527 173.477 174.900 0.174 0.000 1.244 25 G CA -0.215 44.998 45.100 0.188 0.000 0.849 25 G HN 0.533 nan 8.290 nan 0.000 0.532 26 L N 3.829 125.131 121.223 0.132 0.000 2.471 26 L HA 0.509 4.847 4.340 -0.004 0.000 0.263 26 L C -0.655 176.254 176.870 0.065 0.000 0.985 26 L CA -0.756 54.131 54.840 0.078 0.000 0.868 26 L CB 1.139 43.231 42.059 0.056 0.000 1.203 26 L HN 0.449 nan 8.230 nan 0.000 0.429 27 I N 6.148 126.747 120.570 0.048 0.000 2.307 27 I HA 0.294 4.461 4.170 -0.004 0.000 0.289 27 I C -0.498 175.621 176.117 0.003 0.000 1.021 27 I CA -0.518 60.810 61.300 0.047 0.000 1.224 27 I CB 1.048 39.081 38.000 0.054 0.000 1.376 27 I HN 0.452 nan 8.210 nan 0.000 0.470 28 L N 6.714 127.935 121.223 -0.003 0.000 2.259 28 L HA 0.529 4.867 4.340 -0.004 0.000 0.288 28 L C 0.756 177.624 176.870 -0.003 0.000 1.051 28 L CA -0.454 54.358 54.840 -0.046 0.000 0.824 28 L CB 0.714 42.741 42.059 -0.053 0.000 1.206 28 L HN 0.595 nan 8.230 nan 0.000 0.429 29 G N 1.114 109.922 108.800 0.013 0.000 2.451 29 G HA2 0.317 4.274 3.960 -0.004 0.000 0.303 29 G HA3 0.317 4.274 3.960 -0.004 0.000 0.303 29 G C -0.048 174.913 174.900 0.100 0.000 1.166 29 G CA -0.531 44.623 45.100 0.090 0.000 0.884 29 G HN 0.551 nan 8.290 nan 0.000 0.514 30 S N -0.483 115.300 115.700 0.139 0.000 4.576 30 S HA 0.029 4.496 4.470 -0.004 0.000 0.416 30 S C 1.529 176.192 174.600 0.105 0.000 0.584 30 S CA 1.443 59.719 58.200 0.126 0.000 1.251 30 S CB -0.907 62.382 63.200 0.149 0.000 2.150 30 S HN 2.374 nan 8.310 nan 0.000 0.329 31 G N 3.025 111.870 108.800 0.074 0.000 2.323 31 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.292 31 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.292 31 G C 0.223 175.155 174.900 0.053 0.000 1.040 31 G CA 0.229 45.366 45.100 0.062 0.000 0.942 31 G HN 0.725 nan 8.290 nan 0.000 0.506 32 L N -0.383 120.843 121.223 0.005 0.000 3.069 32 L HA 0.218 4.555 4.340 -0.004 0.000 0.271 32 L C 2.392 179.230 176.870 -0.054 0.000 1.201 32 L CA 0.865 55.665 54.840 -0.068 0.000 1.015 32 L CB -0.110 41.815 42.059 -0.222 0.000 1.371 32 L HN 0.392 nan 8.230 nan 0.000 0.574 33 G N 0.184 108.973 108.800 -0.018 0.000 2.469 33 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.219 33 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.219 33 G C 1.222 176.111 174.900 -0.018 0.000 1.150 33 G CA 0.649 45.740 45.100 -0.015 0.000 0.763 33 G HN 0.383 nan 8.290 nan 0.000 0.561 34 E N -0.433 119.759 120.200 -0.013 0.000 2.130 34 E HA -0.152 4.195 4.350 -0.004 0.000 0.196 34 E C 2.326 178.914 176.600 -0.020 0.000 0.998 34 E CA 0.776 57.169 56.400 -0.012 0.000 0.806 34 E CB -0.207 29.490 29.700 -0.004 0.000 0.738 34 E HN 0.360 nan 8.360 nan 0.000 0.459 35 L N 0.503 121.706 121.223 -0.033 0.000 2.351 35 L HA -0.159 4.179 4.340 -0.004 0.000 0.220 35 L C 1.954 178.802 176.870 -0.037 0.000 1.127 35 L CA 1.538 56.353 54.840 -0.043 0.000 0.786 35 L CB -0.282 41.733 42.059 -0.074 0.000 0.914 35 L HN 0.029 nan 8.230 nan 0.000 0.443 36 A N -1.370 121.434 122.820 -0.028 0.000 2.066 36 A HA -0.122 4.195 4.320 -0.004 0.000 0.218 36 A C 2.045 179.620 177.584 -0.016 0.000 1.157 36 A CA 1.077 53.104 52.037 -0.017 0.000 0.670 36 A CB -0.392 18.605 19.000 -0.006 0.000 0.804 36 A HN 0.441 nan 8.150 nan 0.000 0.453 37 E N 0.981 121.171 120.200 -0.017 0.000 2.086 37 E HA -0.206 4.141 4.350 -0.004 0.000 0.200 37 E C 1.470 178.059 176.600 -0.019 0.000 1.012 37 E CA 1.797 58.188 56.400 -0.015 0.000 0.812 37 E CB -0.281 29.411 29.700 -0.013 0.000 0.743 37 E HN 0.788 nan 8.360 nan 0.000 0.453 38 E N -0.148 120.037 120.200 -0.024 0.000 2.463 38 E HA 0.074 4.422 4.350 -0.004 0.000 0.191 38 E C -0.019 176.560 176.600 -0.034 0.000 1.083 38 E CA -0.173 56.211 56.400 -0.027 0.000 0.872 38 E CB 0.050 29.733 29.700 -0.028 0.000 0.966 38 E HN 0.290 nan 8.360 nan 0.000 0.491 39 I N 2.784 123.332 120.570 -0.036 0.000 2.441 39 I HA 0.021 4.188 4.170 -0.004 0.000 0.287 39 I C 0.686 176.771 176.117 -0.054 0.000 1.049 39 I CA -0.169 61.102 61.300 -0.049 0.000 1.381 39 I CB 0.669 38.639 38.000 -0.049 0.000 1.409 39 I HN -0.029 nan 8.210 nan 0.000 0.523 40 E N 6.120 126.279 120.200 -0.068 0.000 2.266 40 E HA 0.132 4.479 4.350 -0.004 0.000 0.277 40 E C -0.020 176.534 176.600 -0.077 0.000 1.018 40 E CA -0.613 55.750 56.400 -0.062 0.000 0.840 40 E CB 0.718 30.385 29.700 -0.055 0.000 1.082 40 E HN 0.547 nan 8.360 nan 0.000 0.395 41 N N 0.607 119.276 118.700 -0.051 0.000 2.714 41 N HA -0.230 4.507 4.740 -0.004 0.000 0.252 41 N C -0.937 174.548 175.510 -0.042 0.000 1.014 41 N CA 0.281 53.306 53.050 -0.041 0.000 0.735 41 N CB -0.425 38.038 38.487 -0.039 0.000 0.924 41 N HN 0.632 nan 8.380 nan 0.000 0.540 42 A N 1.094 123.893 122.820 -0.035 0.000 2.491 42 A HA 0.233 4.550 4.320 -0.004 0.000 0.261 42 A C 0.438 178.033 177.584 0.018 0.000 1.101 42 A CA -0.164 51.860 52.037 -0.021 0.000 0.772 42 A CB 0.414 19.404 19.000 -0.017 0.000 1.043 42 A HN 0.414 nan 8.150 nan 0.000 0.501 43 L N 4.763 126.024 121.223 0.064 0.000 2.315 43 L HA 0.447 4.784 4.340 -0.004 0.000 0.283 43 L C -0.447 176.457 176.870 0.057 0.000 1.089 43 L CA 0.424 55.308 54.840 0.073 0.000 0.833 43 L CB 0.850 42.988 42.059 0.131 0.000 1.170 43 L HN 0.369 nan 8.230 nan 0.000 0.442 44 V N 7.337 127.268 119.914 0.029 0.000 2.350 44 V HA 0.446 4.563 4.120 -0.004 0.000 0.285 44 V C -0.051 176.054 176.094 0.018 0.000 1.014 44 V CA -0.480 61.835 62.300 0.026 0.000 0.831 44 V CB 1.325 33.158 31.823 0.018 0.000 1.000 44 V HN 0.600 nan 8.190 nan 0.000 0.433 45 L N 4.529 125.761 121.223 0.015 0.000 2.365 45 L HA 0.528 4.865 4.340 -0.004 0.000 0.273 45 L C 0.325 177.211 176.870 0.026 0.000 1.000 45 L CA -0.362 54.483 54.840 0.008 0.000 0.819 45 L CB 1.913 43.962 42.059 -0.018 0.000 1.284 45 L HN 0.558 nan 8.230 nan 0.000 0.418 46 N N 0.755 119.477 118.700 0.037 0.000 2.508 46 N HA 0.031 4.769 4.740 -0.004 0.000 0.264 46 N C 0.082 175.647 175.510 0.092 0.000 1.216 46 N CA -0.370 52.722 53.050 0.070 0.000 0.943 46 N CB 1.037 39.555 38.487 0.051 0.000 1.113 46 N HN 0.495 nan 8.380 nan 0.000 0.447 47 Y N 1.493 121.744 120.300 -0.082 0.000 2.207 47 Y HA -0.183 4.364 4.550 -0.006 0.000 0.287 47 Y C 2.291 178.198 175.900 0.011 0.000 1.156 47 Y CA 1.069 59.126 58.100 -0.071 0.000 1.182 47 Y CB -0.592 37.924 38.460 0.093 0.000 0.979 47 Y HN 0.692 nan 8.280 nan 0.000 0.521 48 A N -0.656 122.272 122.820 0.180 0.000 2.121 48 A HA -0.121 4.196 4.320 -0.004 0.000 0.218 48 A C 1.477 179.089 177.584 0.046 0.000 1.154 48 A CA 1.722 53.831 52.037 0.120 0.000 0.679 48 A CB -0.390 18.666 19.000 0.093 0.000 0.795 48 A HN 0.340 nan 8.150 nan 0.000 0.458 49 D N -0.618 119.789 120.400 0.012 0.000 2.349 49 D HA 0.202 4.840 4.640 -0.004 0.000 0.214 49 D C 0.075 176.295 176.300 -0.134 0.000 1.063 49 D CA 0.190 54.178 54.000 -0.019 0.000 0.847 49 D CB 0.283 41.105 40.800 0.037 0.000 0.933 49 D HN 0.413 nan 8.370 nan 0.000 0.513 50 I N 3.609 124.065 120.570 -0.190 0.000 2.321 50 I HA 0.188 4.355 4.170 -0.004 0.000 0.291 50 I C -2.185 173.779 176.117 -0.255 0.000 0.998 50 I CA -1.992 59.094 61.300 -0.356 0.000 1.227 50 I CB 1.739 39.436 38.000 -0.505 0.000 1.368 50 I HN -0.341 nan 8.210 nan 0.000 0.466 51 P HA 0.145 nan 4.420 nan 0.000 0.275 51 P C -0.484 176.799 177.300 -0.029 0.000 1.228 51 P CA 0.082 63.039 63.100 -0.239 0.000 0.786 51 P CB 0.690 32.191 31.700 -0.332 0.000 0.927 52 N N -0.965 117.708 118.700 -0.045 0.000 2.925 52 N HA -0.178 4.560 4.740 -0.004 0.000 0.244 52 N C 0.152 175.539 175.510 -0.206 0.000 1.000 52 N CA 0.870 53.824 53.050 -0.161 0.000 0.895 52 N CB -1.181 37.231 38.487 -0.126 0.000 1.119 52 N HN 0.602 nan 8.380 nan 0.000 0.569 53 W N 0.840 122.044 121.300 -0.160 0.000 4.165 53 W HA 0.440 5.097 4.660 -0.005 0.000 0.196 53 W C 1.030 177.611 176.519 0.103 0.000 1.586 53 W CA 2.150 59.489 57.345 -0.010 0.000 2.518 53 W CB -0.078 29.435 29.460 0.088 0.000 1.322 53 W HN 0.167 nan 8.180 nan 0.000 0.690 54 G N 0.415 109.528 108.800 0.522 0.000 2.796 54 G HA2 0.060 4.018 3.960 -0.004 0.000 0.571 54 G HA3 0.060 4.018 3.960 -0.004 0.000 0.571 54 G C -0.320 174.896 174.900 0.525 0.000 1.370 54 G CA 0.050 45.368 45.100 0.364 0.000 0.856 54 G HN 0.816 nan 8.290 nan 0.000 0.538 55 R N 0.213 120.921 120.500 0.347 0.000 2.357 55 R HA 0.708 5.045 4.340 -0.004 0.000 0.330 55 R C 1.660 178.156 176.300 0.327 0.000 1.102 55 R CA 1.467 57.745 56.100 0.298 0.000 0.974 55 R CB -1.084 29.314 30.300 0.163 0.000 1.002 55 R HN 2.511 nan 8.270 nan 0.000 0.463 64 K N 1.220 121.417 120.400 -0.339 0.000 2.435 64 K HA 0.678 4.996 4.320 -0.004 0.000 0.251 64 K C -1.185 175.592 176.600 0.294 0.000 0.954 64 K CA -1.154 55.165 56.287 0.053 0.000 0.820 64 K CB 3.029 35.538 32.500 0.015 0.000 1.292 64 K HN 0.356 nan 8.250 nan 0.000 0.436 65 L N 3.234 124.616 121.223 0.264 0.000 2.307 65 L HA 0.592 4.930 4.340 -0.004 0.000 0.284 65 L C -1.284 175.636 176.870 0.083 0.000 1.023 65 L CA -0.437 54.497 54.840 0.157 0.000 0.810 65 L CB 0.668 42.661 42.059 -0.109 0.000 1.231 65 L HN 0.592 nan 8.230 nan 0.000 0.423 66 I N 6.003 126.637 120.570 0.106 0.000 2.500 66 I HA 0.306 4.474 4.170 -0.004 0.000 0.286 66 I C -1.546 174.652 176.117 0.134 0.000 1.063 66 I CA -0.627 60.728 61.300 0.093 0.000 1.062 66 I CB 1.833 39.867 38.000 0.057 0.000 1.223 66 I HN 0.627 nan 8.210 nan 0.000 0.435 67 Y N 5.836 126.136 120.300 0.001 0.000 2.377 67 Y HA 0.884 5.435 4.550 0.003 0.000 0.339 67 Y C 0.219 176.117 175.900 -0.003 0.000 1.011 67 Y CA -0.015 58.086 58.100 0.001 0.000 1.093 67 Y CB 1.812 40.264 38.460 -0.014 0.000 1.201 67 Y HN 0.723 nan 8.280 nan 0.000 0.455 68 G N 4.067 112.431 108.800 -0.726 0.000 2.367 68 G HA2 0.090 4.047 3.960 -0.004 0.000 0.272 68 G HA3 0.090 4.047 3.960 -0.004 0.000 0.272 68 G C -1.769 172.858 174.900 -0.454 0.000 1.271 68 G CA -1.037 43.690 45.100 -0.622 0.000 0.893 68 G HN 0.610 nan 8.290 nan 0.000 0.485 69 E N -0.597 119.452 120.200 -0.252 0.000 2.191 69 E HA 0.631 4.978 4.350 -0.004 0.000 0.278 69 E C -1.459 175.083 176.600 -0.097 0.000 0.972 69 E CA -0.646 55.660 56.400 -0.157 0.000 0.804 69 E CB 1.831 31.464 29.700 -0.113 0.000 1.110 69 E HN 0.475 nan 8.360 nan 0.000 0.394 70 L N 2.988 124.171 121.223 -0.066 0.000 2.464 70 L HA 0.499 4.836 4.340 -0.004 0.000 0.266 70 L C -0.355 176.491 176.870 -0.040 0.000 0.965 70 L CA 0.215 55.025 54.840 -0.051 0.000 0.833 70 L CB 1.713 43.743 42.059 -0.049 0.000 1.296 70 L HN 0.690 nan 8.230 nan 0.000 0.405 71 A N 3.605 126.401 122.820 -0.041 0.000 2.774 71 A HA 0.081 4.399 4.320 -0.004 0.000 0.290 71 A C 1.586 179.155 177.584 -0.026 0.000 1.484 71 A CA 1.712 53.725 52.037 -0.040 0.000 0.863 71 A CB -2.282 16.683 19.000 -0.058 0.000 0.989 71 A HN 2.617 nan 8.150 nan 0.000 0.554 72 G N -2.907 105.881 108.800 -0.020 0.000 2.176 72 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.253 72 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.253 72 G C 0.083 174.991 174.900 0.013 0.000 0.979 72 G CA 0.768 45.863 45.100 -0.008 0.000 0.641 72 G HN 1.340 nan 8.290 nan 0.000 0.530 73 R N -0.374 120.144 120.500 0.029 0.000 2.787 73 R HA 0.663 5.000 4.340 -0.004 0.000 0.271 73 R C -0.435 175.894 176.300 0.048 0.000 0.993 73 R CA -1.171 54.984 56.100 0.091 0.000 0.993 73 R CB 0.795 31.238 30.300 0.238 0.000 1.155 73 R HN 0.056 nan 8.270 nan 0.000 0.486 74 K N 1.260 121.689 120.400 0.049 0.000 2.349 74 K HA 0.192 4.509 4.320 -0.004 0.000 0.288 74 K C -0.303 176.347 176.600 0.082 0.000 1.058 74 K CA -0.202 56.083 56.287 -0.004 0.000 0.953 74 K CB 0.614 33.148 32.500 0.057 0.000 0.997 74 K HN 0.519 nan 8.250 nan 0.000 0.477 75 V N 1.731 121.661 119.914 0.026 0.000 2.769 75 V HA 0.657 4.775 4.120 -0.004 0.000 0.312 75 V C -1.301 174.897 176.094 0.173 0.000 1.061 75 V CA -1.172 61.204 62.300 0.126 0.000 0.931 75 V CB 1.810 33.691 31.823 0.097 0.000 1.010 75 V HN 0.488 nan 8.190 nan 0.000 0.433 76 L N 4.524 125.877 121.223 0.216 0.000 2.324 76 L HA 0.899 5.236 4.340 -0.004 0.000 0.274 76 L C 0.257 177.231 176.870 0.174 0.000 1.012 76 L CA -0.381 54.597 54.840 0.229 0.000 0.859 76 L CB 0.503 42.688 42.059 0.211 0.000 1.224 76 L HN 1.146 nan 8.230 nan 0.000 0.429 77 A N 5.869 128.778 122.820 0.149 0.000 2.305 77 A HA 0.758 5.075 4.320 -0.004 0.000 0.322 77 A C -0.923 176.758 177.584 0.162 0.000 1.187 77 A CA -0.544 51.567 52.037 0.123 0.000 0.825 77 A CB 0.589 19.633 19.000 0.072 0.000 1.164 77 A HN 0.671 nan 8.150 nan 0.000 0.498 78 L N 2.414 123.743 121.223 0.177 0.000 2.265 78 L HA 0.432 4.769 4.340 -0.004 0.000 0.289 78 L C 0.334 177.281 176.870 0.129 0.000 1.033 78 L CA -0.248 54.739 54.840 0.246 0.000 0.814 78 L CB 1.343 43.596 42.059 0.324 0.000 1.203 78 L HN 0.817 nan 8.230 nan 0.000 0.423 79 Q N 3.993 123.844 119.800 0.085 0.000 2.425 79 Q HA 0.530 4.868 4.340 -0.004 0.000 0.254 79 Q C -0.266 175.676 176.000 -0.097 0.000 1.032 79 Q CA -0.278 55.523 55.803 -0.003 0.000 0.798 79 Q CB 1.606 30.338 28.738 -0.010 0.000 1.210 79 Q HN 0.861 nan 8.270 nan 0.000 0.491 80 G N 3.754 112.500 108.800 -0.091 0.000 3.190 80 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.686 80 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.686 80 G C -1.097 173.660 174.900 -0.239 0.000 1.033 80 G CA -0.333 44.654 45.100 -0.188 0.000 0.797 80 G HN 0.825 nan 8.290 nan 0.000 0.567 81 R N 1.365 121.747 120.500 -0.197 0.000 2.771 81 R HA 0.772 5.110 4.340 -0.004 0.000 0.274 81 R C -0.641 175.471 176.300 -0.314 0.000 0.987 81 R CA -1.225 54.768 56.100 -0.178 0.000 0.908 81 R CB 1.173 31.383 30.300 -0.151 0.000 1.213 81 R HN 0.330 nan 8.270 nan 0.000 0.468 82 F N 1.600 121.501 119.950 -0.080 0.000 2.608 82 F HA 0.123 4.647 4.527 -0.004 0.000 0.380 82 F C 0.384 175.946 175.800 -0.396 0.000 1.083 82 F CA 0.703 58.612 58.000 -0.151 0.000 1.266 82 F CB 0.304 39.245 39.000 -0.099 0.000 1.076 82 F HN 0.450 nan 8.300 nan 0.000 0.574 83 H N 2.476 121.544 119.070 -0.002 0.000 2.505 83 H HA 0.136 4.690 4.556 -0.004 0.000 0.338 83 H C 0.285 175.462 175.328 -0.252 0.000 1.057 83 H CA -0.701 55.160 56.048 -0.313 0.000 1.202 83 H CB 0.887 30.020 29.762 -1.048 0.000 1.466 83 H HN 0.627 nan 8.280 nan 0.000 0.499 84 Y N 3.280 123.506 120.300 -0.123 0.000 2.139 84 Y HA -0.382 4.166 4.550 -0.004 0.000 0.282 84 Y C 1.607 177.479 175.900 -0.045 0.000 1.179 84 Y CA 1.957 60.019 58.100 -0.064 0.000 1.161 84 Y CB -0.362 38.104 38.460 0.010 0.000 0.970 84 Y HN 0.806 nan 8.280 nan 0.000 0.511 85 Y N -1.389 118.952 120.300 0.068 0.000 2.574 85 Y HA 0.071 4.618 4.550 -0.004 0.000 0.294 85 Y C 1.527 177.387 175.900 -0.067 0.000 1.142 85 Y CA 0.786 58.827 58.100 -0.099 0.000 1.314 85 Y CB -0.909 37.522 38.460 -0.049 0.000 0.991 85 Y HN 0.026 nan 8.280 nan 0.000 0.555 86 E N 0.766 120.892 120.200 -0.123 0.000 2.502 86 E HA 0.129 4.477 4.350 -0.004 0.000 0.194 86 E C 1.588 178.189 176.600 0.001 0.000 1.062 86 E CA 0.638 57.050 56.400 0.021 0.000 0.867 86 E CB -0.077 29.625 29.700 0.002 0.000 0.888 86 E HN 0.732 nan 8.360 nan 0.000 0.510 87 G N 1.770 110.532 108.800 -0.063 0.000 2.141 87 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.231 87 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.231 87 G C -0.030 174.850 174.900 -0.032 0.000 0.984 87 G CA -0.021 45.036 45.100 -0.071 0.000 0.660 87 G HN 0.310 nan 8.290 nan 0.000 0.525 88 N N 1.354 120.055 118.700 0.000 0.000 2.497 88 N HA 0.488 5.226 4.740 -0.004 0.000 0.271 88 N C 0.907 176.455 175.510 0.062 0.000 1.142 88 N CA 0.348 53.398 53.050 -0.001 0.000 0.965 88 N CB 0.937 39.426 38.487 0.004 0.000 1.077 88 N HN 0.559 nan 8.380 nan 0.000 0.462 89 S N 1.873 117.571 115.700 -0.004 0.000 2.592 89 S HA -0.063 4.404 4.470 -0.004 0.000 0.256 89 S C 1.083 175.672 174.600 -0.018 0.000 1.369 89 S CA -0.247 57.973 58.200 0.034 0.000 0.984 89 S CB 0.500 63.661 63.200 -0.065 0.000 0.919 89 S HN 0.602 nan 8.310 nan 0.000 0.576 90 M N 0.259 119.811 119.600 -0.080 0.000 2.447 90 M HA 0.120 4.597 4.480 -0.004 0.000 0.264 90 M C 2.089 178.270 176.300 -0.198 0.000 1.095 90 M CA 1.190 56.375 55.300 -0.192 0.000 1.125 90 M CB -0.487 31.960 32.600 -0.255 0.000 1.389 90 M HN 0.946 nan 8.290 nan 0.000 0.459 91 E N -0.158 119.928 120.200 -0.190 0.000 2.051 91 E HA -0.233 4.115 4.350 -0.004 0.000 0.192 91 E C 1.785 178.221 176.600 -0.272 0.000 0.991 91 E CA 1.274 57.550 56.400 -0.206 0.000 0.799 91 E CB -0.130 29.453 29.700 -0.194 0.000 0.748 91 E HN 0.394 nan 8.360 nan 0.000 0.449 92 L N 0.475 121.472 121.223 -0.375 0.000 2.093 92 L HA -0.111 4.226 4.340 -0.004 0.000 0.208 92 L C 2.228 178.647 176.870 -0.751 0.000 1.085 92 L CA 1.129 55.588 54.840 -0.635 0.000 0.755 92 L CB -0.313 41.329 42.059 -0.694 0.000 0.904 92 L HN 0.043 nan 8.230 nan 0.000 0.435 93 V N -0.480 119.164 119.914 -0.450 0.000 2.407 93 V HA -0.248 3.870 4.120 -0.004 0.000 0.248 93 V C 2.308 178.289 176.094 -0.187 0.000 1.055 93 V CA 2.078 64.222 62.300 -0.261 0.000 1.049 93 V CB -0.939 30.818 31.823 -0.110 0.000 0.662 93 V HN 0.759 nan 8.190 nan 0.000 0.455 94 T N -3.796 110.636 114.554 -0.205 0.000 3.069 94 T HA 0.047 4.395 4.350 -0.004 0.000 0.252 94 T C 1.510 176.097 174.700 -0.189 0.000 1.053 94 T CA 0.033 62.033 62.100 -0.166 0.000 0.964 94 T CB -0.275 68.498 68.868 -0.158 0.000 1.005 94 T HN 0.313 nan 8.240 nan 0.000 0.532 95 F N 3.880 123.581 119.950 -0.416 0.000 2.134 95 F HA 0.122 4.647 4.527 -0.003 0.000 0.299 95 F C -1.148 174.393 175.800 -0.431 0.000 1.097 95 F CA 0.415 58.150 58.000 -0.441 0.000 1.264 95 F CB -0.911 37.774 39.000 -0.525 0.000 1.001 95 F HN 0.144 nan 8.300 nan 0.000 0.479 96 P HA -0.191 nan 4.420 nan 0.000 0.221 96 P C 1.869 179.053 177.300 -0.192 0.000 1.145 96 P CA 1.430 64.256 63.100 -0.457 0.000 0.795 96 P CB -0.215 31.288 31.700 -0.327 0.000 0.775 97 I N -1.149 119.310 120.570 -0.184 0.000 2.333 97 I HA -0.089 4.079 4.170 -0.004 0.000 0.246 97 I C 2.288 178.321 176.117 -0.141 0.000 1.106 97 I CA 1.128 62.362 61.300 -0.110 0.000 1.411 97 I CB -1.129 36.816 38.000 -0.092 0.000 1.082 97 I HN -0.027 nan 8.210 nan 0.000 0.420 98 R N 1.056 121.382 120.500 -0.289 0.000 2.083 98 R HA -0.135 4.202 4.340 -0.004 0.000 0.237 98 R C 2.181 178.351 176.300 -0.216 0.000 1.137 98 R CA 1.246 57.104 56.100 -0.403 0.000 0.951 98 R CB -0.843 29.058 30.300 -0.664 0.000 0.851 98 R HN 0.281 nan 8.270 nan 0.000 0.434 99 I N 1.171 121.538 120.570 -0.338 0.000 2.208 99 I HA -0.251 3.916 4.170 -0.004 0.000 0.245 99 I C 2.436 178.546 176.117 -0.011 0.000 1.097 99 I CA 1.393 62.588 61.300 -0.174 0.000 1.363 99 I CB -0.942 36.974 38.000 -0.140 0.000 1.051 99 I HN 0.156 nan 8.210 nan 0.000 0.413 100 M N 0.009 119.614 119.600 0.009 0.000 2.117 100 M HA -0.240 4.237 4.480 -0.004 0.000 0.262 100 M C 2.229 178.559 176.300 0.049 0.000 1.065 100 M CA 1.737 57.065 55.300 0.047 0.000 1.114 100 M CB -0.454 32.182 32.600 0.060 0.000 1.361 100 M HN 0.021 nan 8.290 nan 0.000 0.408 101 K N 1.117 121.563 120.400 0.077 0.000 2.025 101 K HA -0.032 4.286 4.320 -0.004 0.000 0.207 101 K C 1.816 178.464 176.600 0.081 0.000 1.049 101 K CA 1.961 58.310 56.287 0.104 0.000 0.933 101 K CB -0.648 31.983 32.500 0.218 0.000 0.714 101 K HN 0.231 nan 8.250 nan 0.000 0.438 102 A N 0.409 123.323 122.820 0.155 0.000 2.019 102 A HA -0.021 4.296 4.320 -0.004 0.000 0.219 102 A C 1.966 179.584 177.584 0.057 0.000 1.164 102 A CA 1.200 53.306 52.037 0.115 0.000 0.644 102 A CB -0.523 18.612 19.000 0.225 0.000 0.805 102 A HN 0.337 nan 8.150 nan 0.000 0.449 103 L N -1.137 120.107 121.223 0.035 0.000 2.627 103 L HA 0.167 4.504 4.340 -0.004 0.000 0.233 103 L C 1.666 178.524 176.870 -0.021 0.000 1.144 103 L CA 0.523 55.362 54.840 -0.002 0.000 0.892 103 L CB -0.163 41.886 42.059 -0.017 0.000 1.039 103 L HN 0.594 nan 8.230 nan 0.000 0.442 104 G N -1.156 107.631 108.800 -0.021 0.000 2.176 104 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.253 104 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.253 104 G C 0.502 175.371 174.900 -0.051 0.000 0.979 104 G CA -0.014 45.061 45.100 -0.041 0.000 0.641 104 G HN 0.321 nan 8.290 nan 0.000 0.530 105 C N 1.475 120.755 119.300 -0.033 0.000 2.608 105 C HA 0.309 4.766 4.460 -0.004 0.000 0.407 105 C C 2.139 177.084 174.990 -0.075 0.000 1.322 105 C CA 1.051 60.036 59.018 -0.055 0.000 1.778 105 C CB 0.705 28.449 27.740 0.008 0.000 2.654 105 C HN 0.756 nan 8.230 nan 0.000 0.622 106 Q N 2.387 122.098 119.800 -0.147 0.000 2.396 106 Q HA 0.325 4.662 4.340 -0.004 0.000 0.220 106 Q C 0.621 176.640 176.000 0.031 0.000 0.900 106 Q CA 0.713 56.462 55.803 -0.090 0.000 0.925 106 Q CB 0.419 29.069 28.738 -0.146 0.000 1.065 106 Q HN 0.826 nan 8.270 nan 0.000 0.535 107 G N 1.106 109.977 108.800 0.119 0.000 2.692 107 G HA2 0.512 4.469 3.960 -0.004 0.000 0.291 107 G HA3 0.512 4.469 3.960 -0.004 0.000 0.291 107 G C -2.354 172.775 174.900 0.383 0.000 1.423 107 G CA -0.736 44.579 45.100 0.358 0.000 0.843 107 G HN 0.088 nan 8.290 nan 0.000 0.486 108 L N 0.580 121.992 121.223 0.316 0.000 2.365 108 L HA 0.773 5.110 4.340 -0.004 0.000 0.273 108 L C -0.834 176.164 176.870 0.212 0.000 1.000 108 L CA -0.890 54.082 54.840 0.221 0.000 0.819 108 L CB 1.585 43.711 42.059 0.112 0.000 1.284 108 L HN 0.451 nan 8.230 nan 0.000 0.418 109 I N 5.882 126.537 120.570 0.143 0.000 2.355 109 I HA 0.397 4.565 4.170 -0.004 0.000 0.288 109 I C -0.887 175.259 176.117 0.048 0.000 0.999 109 I CA -0.796 60.545 61.300 0.069 0.000 1.163 109 I CB 1.798 39.779 38.000 -0.032 0.000 1.316 109 I HN 0.411 nan 8.210 nan 0.000 0.454 110 V N 7.009 126.959 119.914 0.060 0.000 2.444 110 V HA 0.567 4.685 4.120 -0.004 0.000 0.294 110 V C 0.076 176.195 176.094 0.041 0.000 1.022 110 V CA -0.007 62.321 62.300 0.046 0.000 0.850 110 V CB 2.038 33.895 31.823 0.055 0.000 0.992 110 V HN 0.867 nan 8.190 nan 0.000 0.426 111 T N 3.615 118.173 114.554 0.007 0.000 2.950 111 T HA 0.814 5.161 4.350 -0.004 0.000 0.288 111 T C -0.493 174.257 174.700 0.084 0.000 1.035 111 T CA -0.586 61.537 62.100 0.039 0.000 1.028 111 T CB 1.886 70.664 68.868 -0.150 0.000 1.109 111 T HN 1.074 nan 8.240 nan 0.000 0.514 112 N N -0.521 118.280 118.700 0.168 0.000 3.020 112 N HA 0.590 5.327 4.740 -0.004 0.000 0.248 112 N C -1.751 173.905 175.510 0.243 0.000 1.480 112 N CA -0.981 52.182 53.050 0.189 0.000 0.874 112 N CB 1.145 39.724 38.487 0.154 0.000 1.433 112 N HN 0.986 nan 8.380 nan 0.000 0.530 113 A N -0.548 122.417 122.820 0.241 0.000 2.304 113 A HA 0.913 5.230 4.320 -0.004 0.000 0.323 113 A C -0.515 177.214 177.584 0.242 0.000 1.195 113 A CA -0.188 51.977 52.037 0.213 0.000 0.826 113 A CB 0.304 19.411 19.000 0.178 0.000 1.184 113 A HN 1.078 nan 8.150 nan 0.000 0.496 114 A N 1.412 124.352 122.820 0.201 0.000 2.423 114 A HA 0.859 5.176 4.320 -0.004 0.000 0.304 114 A C 0.237 177.888 177.584 0.112 0.000 1.104 114 A CA -0.142 52.022 52.037 0.212 0.000 0.757 114 A CB 1.352 20.524 19.000 0.286 0.000 1.313 114 A HN 1.736 nan 8.150 nan 0.000 0.423 115 G N -0.303 108.553 108.800 0.093 0.000 2.377 115 G HA2 0.518 4.475 3.960 -0.004 0.000 0.299 115 G HA3 0.518 4.475 3.960 -0.004 0.000 0.299 115 G C 0.229 175.160 174.900 0.052 0.000 1.150 115 G CA 0.120 45.249 45.100 0.049 0.000 0.847 115 G HN 1.178 nan 8.290 nan 0.000 0.501 116 G N 0.369 109.168 108.800 -0.001 0.000 2.325 116 G HA2 0.459 4.417 3.960 -0.004 0.000 0.298 116 G HA3 0.459 4.417 3.960 -0.004 0.000 0.298 116 G C 0.501 175.370 174.900 -0.052 0.000 1.134 116 G CA -0.508 44.576 45.100 -0.026 0.000 0.876 116 G HN 0.536 nan 8.290 nan 0.000 0.452 117 I N 1.942 122.471 120.570 -0.069 0.000 3.194 117 I HA 0.165 4.333 4.170 -0.004 0.000 0.271 117 I C 2.348 178.256 176.117 -0.348 0.000 1.150 117 I CA 0.500 61.675 61.300 -0.210 0.000 1.440 117 I CB 0.572 38.596 38.000 0.040 0.000 1.276 117 I HN 0.578 nan 8.210 nan 0.000 0.457 118 G N 0.108 108.741 108.800 -0.280 0.000 3.126 118 G HA2 0.292 4.250 3.960 -0.004 0.000 0.224 118 G HA3 0.292 4.250 3.960 -0.004 0.000 0.224 118 G C -0.007 174.374 174.900 -0.865 0.000 1.142 118 G CA 0.169 44.957 45.100 -0.520 0.000 0.759 118 G HN 0.074 nan 8.290 nan 0.000 0.550 119 F N -1.272 118.637 119.950 -0.068 0.000 2.662 119 F HA 0.699 5.225 4.527 -0.003 0.000 0.312 119 F C 0.468 176.134 175.800 -0.224 0.000 1.113 119 F CA -1.086 56.861 58.000 -0.089 0.000 0.951 119 F CB 1.419 40.363 39.000 -0.092 0.000 1.344 119 F HN 0.051 nan 8.300 nan 0.000 0.462 120 G N 0.063 108.781 108.800 -0.137 0.000 2.644 120 G HA2 0.704 4.661 3.960 -0.004 0.000 0.307 120 G HA3 0.704 4.661 3.960 -0.004 0.000 0.307 120 G C -3.083 171.527 174.900 -0.484 0.000 1.250 120 G CA -2.113 42.525 45.100 -0.770 0.000 0.996 120 G HN 0.239 nan 8.290 nan 0.000 0.489 121 P HA 0.137 nan 4.420 nan 0.000 0.265 121 P C 1.061 178.259 177.300 -0.169 0.000 1.187 121 P CA 1.546 64.475 63.100 -0.284 0.000 0.766 121 P CB 0.933 32.502 31.700 -0.219 0.000 0.820 122 G N 1.435 110.157 108.800 -0.129 0.000 2.284 122 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.247 122 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.247 122 G C 0.423 175.240 174.900 -0.138 0.000 1.012 122 G CA 0.440 45.473 45.100 -0.111 0.000 0.618 122 G HN 0.653 nan 8.290 nan 0.000 0.521 123 T N 1.313 115.776 114.554 -0.151 0.000 2.855 123 T HA 0.517 4.864 4.350 -0.004 0.000 0.314 123 T C 0.381 174.926 174.700 -0.258 0.000 1.077 123 T CA 0.354 62.344 62.100 -0.184 0.000 1.095 123 T CB 1.143 69.911 68.868 -0.166 0.000 0.987 123 T HN 0.396 nan 8.240 nan 0.000 0.546 124 L N 2.245 123.278 121.223 -0.317 0.000 2.356 124 L HA 0.552 4.889 4.340 -0.004 0.000 0.277 124 L C -0.270 176.380 176.870 -0.366 0.000 0.996 124 L CA -0.477 54.121 54.840 -0.404 0.000 0.822 124 L CB 1.690 43.441 42.059 -0.514 0.000 1.256 124 L HN 0.491 nan 8.230 nan 0.000 0.413 125 M N 3.608 123.017 119.600 -0.318 0.000 2.046 125 M HA 0.553 5.031 4.480 -0.004 0.000 0.309 125 M C -0.239 175.953 176.300 -0.181 0.000 0.935 125 M CA -0.521 54.587 55.300 -0.321 0.000 0.915 125 M CB 1.496 33.901 32.600 -0.325 0.000 1.474 125 M HN 0.734 nan 8.290 nan 0.000 0.415 126 A N 5.601 128.318 122.820 -0.172 0.000 2.540 126 A HA 0.335 4.652 4.320 -0.004 0.000 0.239 126 A C -0.286 177.245 177.584 -0.087 0.000 1.061 126 A CA 0.066 52.032 52.037 -0.118 0.000 0.758 126 A CB -0.136 18.741 19.000 -0.206 0.000 0.991 126 A HN 0.906 nan 8.150 nan 0.000 0.502 127 I N 2.827 123.338 120.570 -0.098 0.000 2.325 127 I HA 0.105 4.273 4.170 -0.004 0.000 0.291 127 I C 1.318 177.256 176.117 -0.299 0.000 1.019 127 I CA 0.106 61.263 61.300 -0.237 0.000 1.302 127 I CB 1.612 39.345 38.000 -0.445 0.000 1.401 127 I HN 0.845 nan 8.210 nan 0.000 0.485 128 S N 2.692 118.274 115.700 -0.196 0.000 2.486 128 S HA 0.155 4.622 4.470 -0.004 0.000 0.220 128 S C 0.316 174.833 174.600 -0.138 0.000 1.011 128 S CA -0.004 58.140 58.200 -0.094 0.000 0.921 128 S CB 0.216 63.424 63.200 0.013 0.000 0.785 128 S HN 0.719 nan 8.310 nan 0.000 0.517 129 D N -0.164 120.068 120.400 -0.280 0.000 2.725 129 D HA 0.411 5.048 4.640 -0.004 0.000 0.292 129 D C -1.649 174.573 176.300 -0.129 0.000 1.288 129 D CA -0.468 53.437 54.000 -0.159 0.000 0.784 129 D CB 1.512 42.307 40.800 -0.008 0.000 1.308 129 D HN 0.398 nan 8.370 nan 0.000 0.429 130 H N -1.218 117.918 119.070 0.109 0.000 2.949 130 H HA 0.794 5.347 4.556 -0.005 0.000 0.356 130 H C -0.960 174.442 175.328 0.123 0.000 1.212 130 H CA -0.843 55.295 56.048 0.151 0.000 1.136 130 H CB 0.723 30.667 29.762 0.304 0.000 1.869 130 H HN 0.255 nan 8.280 nan 0.000 0.556 131 I N 1.571 122.343 120.570 0.336 0.000 2.466 131 I HA 0.218 4.386 4.170 -0.004 0.000 0.289 131 I C -0.475 175.672 176.117 0.051 0.000 1.026 131 I CA -0.878 60.530 61.300 0.179 0.000 1.078 131 I CB 1.686 39.706 38.000 0.034 0.000 1.249 131 I HN 0.561 nan 8.210 nan 0.000 0.429 132 N N 6.736 125.463 118.700 0.045 0.000 2.469 132 N HA 0.215 4.953 4.740 -0.004 0.000 0.239 132 N C -0.539 174.939 175.510 -0.054 0.000 1.053 132 N CA -0.131 52.881 53.050 -0.064 0.000 0.937 132 N CB 0.935 39.395 38.487 -0.046 0.000 1.163 132 N HN 0.560 nan 8.380 nan 0.000 0.509 133 L N 3.390 124.556 121.223 -0.095 0.000 3.062 133 L HA 0.243 4.581 4.340 -0.004 0.000 0.255 133 L C 1.610 178.465 176.870 -0.024 0.000 1.274 133 L CA 0.104 54.890 54.840 -0.089 0.000 1.047 133 L CB -0.146 41.778 42.059 -0.224 0.000 1.402 133 L HN 0.695 nan 8.230 nan 0.000 0.550 134 T N -4.685 109.864 114.554 -0.008 0.000 3.067 134 T HA 0.205 4.552 4.350 -0.004 0.000 0.261 134 T C 1.554 176.320 174.700 0.110 0.000 1.110 134 T CA 0.640 62.776 62.100 0.060 0.000 1.113 134 T CB 0.109 68.972 68.868 -0.008 0.000 0.917 134 T HN 0.441 nan 8.240 nan 0.000 0.499 135 G N 0.772 109.607 108.800 0.059 0.000 2.194 135 G HA2 0.130 4.087 3.960 -0.004 0.000 0.236 135 G HA3 0.130 4.087 3.960 -0.004 0.000 0.236 135 G C 0.181 175.107 174.900 0.042 0.000 0.987 135 G CA -0.277 44.868 45.100 0.076 0.000 0.635 135 G HN 1.375 nan 8.290 nan 0.000 0.520 136 A N -0.691 122.114 122.820 -0.025 0.000 2.594 136 A HA 0.788 5.106 4.320 -0.004 0.000 0.291 136 A C -1.006 176.510 177.584 -0.113 0.000 1.105 136 A CA 0.024 52.013 52.037 -0.079 0.000 0.694 136 A CB 1.689 20.595 19.000 -0.158 0.000 1.291 136 A HN 0.836 nan 8.150 nan 0.000 0.410 137 N N 1.110 119.750 118.700 -0.099 0.000 2.461 137 N HA 0.374 5.111 4.740 -0.004 0.000 0.284 137 N C -2.351 173.088 175.510 -0.118 0.000 1.049 137 N CA -1.860 51.135 53.050 -0.092 0.000 0.889 137 N CB 2.415 40.877 38.487 -0.041 0.000 1.365 137 N HN 0.257 nan 8.380 nan 0.000 0.499 138 P HA -0.021 nan 4.420 nan 0.000 0.231 138 P C 0.855 178.058 177.300 -0.163 0.000 1.158 138 P CA 0.706 63.708 63.100 -0.164 0.000 0.763 138 P CB 0.483 32.084 31.700 -0.166 0.000 0.805 139 L N -1.842 119.289 121.223 -0.154 0.000 2.607 139 L HA 0.170 4.507 4.340 -0.004 0.000 0.228 139 L C 1.317 178.098 176.870 -0.148 0.000 1.123 139 L CA -0.311 54.409 54.840 -0.199 0.000 0.890 139 L CB -0.464 41.453 42.059 -0.237 0.000 1.103 139 L HN -0.092 nan 8.230 nan 0.000 0.468 140 M N 1.095 120.632 119.600 -0.106 0.000 2.248 140 M HA 0.291 4.769 4.480 -0.004 0.000 0.345 140 M C 0.868 177.119 176.300 -0.082 0.000 1.243 140 M CA 0.983 56.239 55.300 -0.073 0.000 1.090 140 M CB 0.010 32.577 32.600 -0.055 0.000 1.683 140 M HN 0.257 nan 8.290 nan 0.000 0.450 141 G N 2.464 111.225 108.800 -0.066 0.000 2.384 141 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.668 141 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.668 141 G C -0.943 173.915 174.900 -0.068 0.000 1.280 141 G CA -0.789 44.272 45.100 -0.064 0.000 0.992 141 G HN 0.827 nan 8.290 nan 0.000 0.512 142 E N 0.097 120.261 120.200 -0.059 0.000 2.414 142 E HA 0.094 4.441 4.350 -0.004 0.000 0.263 142 E C 0.886 177.443 176.600 -0.071 0.000 1.000 142 E CA -0.200 56.168 56.400 -0.053 0.000 0.914 142 E CB 0.253 29.933 29.700 -0.033 0.000 0.948 142 E HN 0.560 nan 8.360 nan 0.000 0.444 143 N N 3.924 122.581 118.700 -0.072 0.000 2.407 143 N HA -0.078 4.660 4.740 -0.004 0.000 0.250 143 N C -0.680 174.830 175.510 -0.000 0.000 1.236 143 N CA -0.346 52.665 53.050 -0.065 0.000 0.879 143 N CB 0.399 38.858 38.487 -0.046 0.000 1.088 143 N HN 0.323 nan 8.380 nan 0.000 0.450 144 L N 4.493 125.741 121.223 0.041 0.000 2.387 144 L HA 0.109 4.446 4.340 -0.004 0.000 0.267 144 L C 1.078 178.077 176.870 0.215 0.000 1.197 144 L CA 0.050 54.968 54.840 0.130 0.000 1.070 144 L CB 0.274 42.399 42.059 0.110 0.000 1.349 144 L HN 0.558 nan 8.230 nan 0.000 0.422 145 D N 0.383 120.856 120.400 0.122 0.000 2.172 145 D HA -0.222 4.415 4.640 -0.004 0.000 0.196 145 D C 1.230 177.548 176.300 0.030 0.000 0.999 145 D CA 1.337 55.376 54.000 0.066 0.000 0.856 145 D CB 0.223 41.051 40.800 0.048 0.000 0.934 145 D HN 0.456 nan 8.370 nan 0.000 0.453 146 D N -1.088 119.366 120.400 0.091 0.000 2.311 146 D HA -0.100 4.537 4.640 -0.004 0.000 0.212 146 D C 1.511 177.702 176.300 -0.181 0.000 0.972 146 D CA 0.521 54.513 54.000 -0.013 0.000 0.887 146 D CB -0.170 40.678 40.800 0.080 0.000 0.915 146 D HN 0.286 nan 8.370 nan 0.000 0.497 147 F N -0.768 119.130 119.950 -0.086 0.000 2.559 147 F HA 0.360 4.884 4.527 -0.005 0.000 0.286 147 F C 1.463 177.006 175.800 -0.428 0.000 1.108 147 F CA 0.492 58.395 58.000 -0.162 0.000 1.436 147 F CB 0.915 39.892 39.000 -0.039 0.000 1.130 147 F HN -0.076 nan 8.300 nan 0.000 0.584 148 G N -1.159 107.420 108.800 -0.369 0.000 2.349 148 G HA2 0.314 4.272 3.960 -0.004 0.000 0.294 148 G HA3 0.314 4.272 3.960 -0.004 0.000 0.294 148 G C -1.480 173.120 174.900 -0.500 0.000 1.380 148 G CA -1.121 43.478 45.100 -0.834 0.000 0.811 148 G HN -0.129 nan 8.290 nan 0.000 0.519 149 F N 0.138 120.033 119.950 -0.093 0.000 2.406 149 F HA 0.454 4.978 4.527 -0.004 0.000 0.327 149 F C 1.964 177.825 175.800 0.102 0.000 1.153 149 F CA -0.664 57.351 58.000 0.025 0.000 1.218 149 F CB 0.924 39.935 39.000 0.018 0.000 1.215 149 F HN 0.467 nan 8.300 nan 0.000 0.570 150 R N 1.307 121.874 120.500 0.111 0.000 2.091 150 R HA -0.108 4.230 4.340 -0.004 0.000 0.238 150 R C -0.130 175.914 176.300 -0.427 0.000 1.136 150 R CA 1.602 57.500 56.100 -0.337 0.000 0.959 150 R CB -0.616 29.215 30.300 -0.782 0.000 0.856 150 R HN 0.468 nan 8.270 nan 0.000 0.437 151 F N 2.623 122.685 119.950 0.187 0.000 2.449 151 F HA 0.407 4.932 4.527 -0.004 0.000 0.329 151 F C -1.905 173.987 175.800 0.154 0.000 1.245 151 F CA -3.149 54.928 58.000 0.128 0.000 1.193 151 F CB 0.559 39.601 39.000 0.069 0.000 1.425 151 F HN -0.031 nan 8.300 nan 0.000 0.544 152 P HA 0.055 nan 4.420 nan 0.000 0.271 152 P C -0.303 177.109 177.300 0.187 0.000 1.216 152 P CA -0.196 63.066 63.100 0.270 0.000 0.771 152 P CB 1.177 33.041 31.700 0.274 0.000 0.864 153 D N 2.860 123.348 120.400 0.147 0.000 2.401 153 D HA 0.023 4.660 4.640 -0.004 0.000 0.254 153 D C 0.733 177.074 176.300 0.068 0.000 1.192 153 D CA 0.089 54.144 54.000 0.092 0.000 0.885 153 D CB 0.503 41.346 40.800 0.071 0.000 1.147 153 D HN 0.114 nan 8.370 nan 0.000 0.478 154 M N 2.315 121.947 119.600 0.054 0.000 2.431 154 M HA 0.018 4.495 4.480 -0.004 0.000 0.237 154 M C 1.707 178.013 176.300 0.010 0.000 1.130 154 M CA 0.060 55.374 55.300 0.023 0.000 1.002 154 M CB -0.364 32.253 32.600 0.029 0.000 1.524 154 M HN 0.225 nan 8.290 nan 0.000 0.482 155 S N 1.882 117.595 115.700 0.022 0.000 2.402 155 S HA -0.131 4.336 4.470 -0.004 0.000 0.233 155 S C 1.421 176.032 174.600 0.020 0.000 1.030 155 S CA 1.426 59.639 58.200 0.021 0.000 1.003 155 S CB -0.170 63.043 63.200 0.022 0.000 0.813 155 S HN 0.511 nan 8.310 nan 0.000 0.477 156 N N -0.149 118.555 118.700 0.007 0.000 2.433 156 N HA 0.446 5.183 4.740 -0.004 0.000 0.270 156 N C 0.764 176.256 175.510 -0.030 0.000 1.354 156 N CA 0.373 53.425 53.050 0.003 0.000 0.889 156 N CB 0.021 38.505 38.487 -0.005 0.000 1.285 156 N HN 0.144 nan 8.380 nan 0.000 0.503 157 A N -0.117 122.673 122.820 -0.049 0.000 1.859 157 A HA -0.163 4.155 4.320 -0.004 0.000 0.217 157 A C 0.311 177.735 177.584 -0.267 0.000 1.198 157 A CA 1.287 53.214 52.037 -0.183 0.000 0.629 157 A CB -0.819 18.016 19.000 -0.275 0.000 0.830 157 A HN 0.434 nan 8.150 nan 0.000 0.446 158 Y N 1.855 122.123 120.300 -0.053 0.000 2.632 158 Y HA 0.250 4.797 4.550 -0.005 0.000 0.336 158 Y C 0.552 176.440 175.900 -0.019 0.000 1.237 158 Y CA -0.324 57.764 58.100 -0.020 0.000 1.595 158 Y CB -0.632 37.829 38.460 0.002 0.000 1.508 158 Y HN 0.090 nan 8.280 nan 0.000 0.480 159 T N 1.594 116.137 114.554 -0.019 0.000 2.525 159 T HA -0.142 4.206 4.350 -0.004 0.000 0.239 159 T C 1.471 176.187 174.700 0.027 0.000 1.047 159 T CA 0.590 62.637 62.100 -0.088 0.000 1.215 159 T CB 0.495 69.142 68.868 -0.368 0.000 1.025 159 T HN 0.841 nan 8.240 nan 0.000 0.487 160 A N 3.830 126.677 122.820 0.044 0.000 1.978 160 A HA -0.140 4.177 4.320 -0.004 0.000 0.220 160 A C 2.137 179.785 177.584 0.107 0.000 1.170 160 A CA 1.420 53.507 52.037 0.083 0.000 0.636 160 A CB -0.249 18.791 19.000 0.067 0.000 0.810 160 A HN 0.762 nan 8.150 nan 0.000 0.448 161 D N -1.088 119.370 120.400 0.096 0.000 2.097 161 D HA -0.152 4.486 4.640 -0.004 0.000 0.195 161 D C 1.656 178.116 176.300 0.266 0.000 0.989 161 D CA 1.271 55.364 54.000 0.154 0.000 0.827 161 D CB -0.448 40.440 40.800 0.146 0.000 0.966 161 D HN 0.516 nan 8.370 nan 0.000 0.456 162 Y N 1.044 121.371 120.300 0.046 0.000 2.207 162 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 162 Y C 2.581 178.488 175.900 0.013 0.000 1.156 162 Y CA 0.613 58.731 58.100 0.029 0.000 1.182 162 Y CB -0.652 37.829 38.460 0.035 0.000 0.979 162 Y HN -0.070 nan 8.280 nan 0.000 0.521 163 R N 0.170 120.794 120.500 0.207 0.000 2.073 163 R HA -0.162 4.176 4.340 -0.004 0.000 0.234 163 R C 2.328 178.686 176.300 0.095 0.000 1.134 163 R CA 1.577 57.741 56.100 0.106 0.000 0.952 163 R CB -0.297 30.083 30.300 0.132 0.000 0.850 163 R HN 0.363 nan 8.270 nan 0.000 0.433 164 E N -0.328 119.959 120.200 0.144 0.000 2.070 164 E HA -0.216 4.131 4.350 -0.004 0.000 0.197 164 E C 1.814 178.474 176.600 0.099 0.000 1.004 164 E CA 1.818 58.304 56.400 0.144 0.000 0.805 164 E CB 0.065 29.834 29.700 0.115 0.000 0.744 164 E HN 0.160 nan 8.360 nan 0.000 0.451 165 V N 1.168 121.122 119.914 0.067 0.000 2.332 165 V HA -0.324 3.793 4.120 -0.004 0.000 0.248 165 V C 2.433 178.513 176.094 -0.024 0.000 1.055 165 V CA 1.939 64.247 62.300 0.013 0.000 1.038 165 V CB -0.882 30.923 31.823 -0.030 0.000 0.651 165 V HN 0.431 nan 8.190 nan 0.000 0.450 166 A N -1.266 121.519 122.820 -0.059 0.000 1.933 166 A HA -0.253 4.064 4.320 -0.004 0.000 0.218 166 A C 2.127 179.642 177.584 -0.115 0.000 1.175 166 A CA 1.877 53.840 52.037 -0.123 0.000 0.628 166 A CB -0.698 18.190 19.000 -0.186 0.000 0.814 166 A HN 0.664 nan 8.150 nan 0.000 0.444 167 H N -0.644 118.425 119.070 -0.001 0.000 2.436 167 H HA -0.008 4.546 4.556 -0.004 0.000 0.294 167 H C 2.213 177.537 175.328 -0.007 0.000 1.048 167 H CA 1.511 57.555 56.048 -0.007 0.000 1.353 167 H CB -0.123 29.639 29.762 0.001 0.000 1.414 167 H HN 0.682 nan 8.280 nan 0.000 0.536 168 Q N 0.071 119.939 119.800 0.113 0.000 2.016 168 Q HA -0.091 4.247 4.340 -0.004 0.000 0.200 168 Q C 2.554 178.572 176.000 0.030 0.000 0.978 168 Q CA 1.460 57.299 55.803 0.059 0.000 0.833 168 Q CB 0.034 28.798 28.738 0.043 0.000 0.895 168 Q HN 0.153 nan 8.270 nan 0.000 0.427 169 V N 1.176 121.095 119.914 0.007 0.000 2.332 169 V HA -0.325 3.793 4.120 -0.004 0.000 0.248 169 V C 2.269 178.362 176.094 -0.002 0.000 1.055 169 V CA 1.920 64.214 62.300 -0.009 0.000 1.038 169 V CB -1.104 30.698 31.823 -0.035 0.000 0.651 169 V HN 0.424 nan 8.190 nan 0.000 0.450 170 A N -0.003 122.820 122.820 0.005 0.000 1.902 170 A HA -0.235 4.082 4.320 -0.004 0.000 0.217 170 A C 1.988 179.583 177.584 0.018 0.000 1.181 170 A CA 2.007 54.048 52.037 0.008 0.000 0.623 170 A CB -0.632 18.375 19.000 0.012 0.000 0.818 170 A HN 0.550 nan 8.150 nan 0.000 0.443 171 D N -0.296 120.124 120.400 0.033 0.000 2.087 171 D HA -0.188 4.450 4.640 -0.004 0.000 0.192 171 D C 1.875 178.182 176.300 0.012 0.000 0.993 171 D CA 1.817 55.832 54.000 0.023 0.000 0.828 171 D CB -0.449 40.368 40.800 0.028 0.000 0.968 171 D HN 0.601 nan 8.370 nan 0.000 0.448 172 K N 0.196 120.603 120.400 0.011 0.000 2.218 172 K HA -0.153 4.165 4.320 -0.004 0.000 0.205 172 K C 1.150 177.751 176.600 0.001 0.000 1.046 172 K CA 1.067 57.358 56.287 0.005 0.000 0.933 172 K CB -0.024 32.478 32.500 0.004 0.000 0.728 172 K HN 0.041 nan 8.250 nan 0.000 0.454 173 I N 0.354 120.924 120.570 0.000 0.000 3.928 173 I HA 0.228 4.395 4.170 -0.004 0.000 0.335 173 I C 0.936 177.052 176.117 -0.002 0.000 1.325 173 I CA 0.429 61.728 61.300 -0.002 0.000 1.107 173 I CB 0.439 38.436 38.000 -0.005 0.000 1.014 173 I HN 0.348 nan 8.210 nan 0.000 0.400 174 G N 1.584 110.384 108.800 -0.000 0.000 2.225 174 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.267 174 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.267 174 G C 0.394 175.290 174.900 -0.006 0.000 1.024 174 G CA 0.077 45.176 45.100 -0.002 0.000 0.784 174 G HN 0.403 nan 8.290 nan 0.000 0.507 175 I N 0.062 120.627 120.570 -0.009 0.000 2.342 175 I HA 0.228 4.396 4.170 -0.004 0.000 0.291 175 I C 0.919 177.023 176.117 -0.023 0.000 1.010 175 I CA -0.872 60.416 61.300 -0.021 0.000 1.308 175 I CB 1.258 39.242 38.000 -0.026 0.000 1.400 175 I HN -0.119 nan 8.210 nan 0.000 0.488 176 K N 5.711 126.091 120.400 -0.033 0.000 2.402 176 K HA 0.054 4.371 4.320 -0.004 0.000 0.279 176 K C -0.917 175.645 176.600 -0.064 0.000 1.082 176 K CA -0.068 56.198 56.287 -0.036 0.000 1.080 176 K CB 0.244 32.718 32.500 -0.044 0.000 0.899 176 K HN 0.311 nan 8.250 nan 0.000 0.469 177 L N 6.111 127.319 121.223 -0.025 0.000 2.318 177 L HA 0.272 4.609 4.340 -0.004 0.000 0.277 177 L C -0.048 176.814 176.870 -0.013 0.000 1.008 177 L CA -0.220 54.590 54.840 -0.051 0.000 0.846 177 L CB 0.914 42.962 42.059 -0.019 0.000 1.220 177 L HN 0.554 nan 8.230 nan 0.000 0.423 178 D N 2.841 123.128 120.400 -0.189 0.000 2.440 178 D HA 0.298 4.935 4.640 -0.004 0.000 0.269 178 D C -0.632 175.543 176.300 -0.208 0.000 1.249 178 D CA -0.128 53.695 54.000 -0.295 0.000 1.055 178 D CB 1.148 41.438 40.800 -0.851 0.000 1.104 178 D HN 0.572 nan 8.370 nan 0.000 0.561 179 E N -1.168 118.901 120.200 -0.219 0.000 2.347 179 E HA 0.531 4.879 4.350 -0.004 0.000 0.285 179 E C -1.179 175.501 176.600 0.134 0.000 0.925 179 E CA -0.633 55.768 56.400 0.003 0.000 0.779 179 E CB 1.551 31.364 29.700 0.188 0.000 1.233 179 E HN 0.544 nan 8.360 nan 0.000 0.414 180 G N 0.953 109.826 108.800 0.122 0.000 2.427 180 G HA2 0.384 4.342 3.960 -0.004 0.000 0.306 180 G HA3 0.384 4.342 3.960 -0.004 0.000 0.306 180 G C -1.566 173.402 174.900 0.113 0.000 1.280 180 G CA -0.434 44.799 45.100 0.222 0.000 0.837 180 G HN 0.382 nan 8.290 nan 0.000 0.482 181 V N 0.786 120.778 119.914 0.129 0.000 2.370 181 V HA 0.448 4.565 4.120 -0.004 0.000 0.283 181 V C -0.771 175.410 176.094 0.145 0.000 1.023 181 V CA -0.582 61.771 62.300 0.088 0.000 0.857 181 V CB 1.085 32.954 31.823 0.077 0.000 0.985 181 V HN 0.673 nan 8.190 nan 0.000 0.443 182 Y N 5.827 126.128 120.300 0.001 0.000 2.313 182 Y HA 0.588 5.137 4.550 -0.003 0.000 0.332 182 Y C -0.116 175.816 175.900 0.052 0.000 1.071 182 Y CA -0.387 57.738 58.100 0.042 0.000 1.169 182 Y CB 1.183 39.665 38.460 0.037 0.000 1.192 182 Y HN 0.631 nan 8.280 nan 0.000 0.487 183 I N 6.475 126.878 120.570 -0.279 0.000 2.339 183 I HA 0.494 4.662 4.170 -0.004 0.000 0.290 183 I C 0.113 175.915 176.117 -0.525 0.000 0.994 183 I CA -0.496 60.623 61.300 -0.300 0.000 1.191 183 I CB 0.482 38.271 38.000 -0.351 0.000 1.343 183 I HN 0.868 nan 8.210 nan 0.000 0.458 184 G N 7.465 116.122 108.800 -0.239 0.000 2.339 184 G HA2 0.494 4.452 3.960 -0.004 0.000 0.287 184 G HA3 0.494 4.452 3.960 -0.004 0.000 0.287 184 G C -0.376 174.466 174.900 -0.096 0.000 1.163 184 G CA -0.319 44.724 45.100 -0.095 0.000 0.872 184 G HN 0.626 nan 8.290 nan 0.000 0.464 185 V N 0.230 120.130 119.914 -0.022 0.000 3.204 185 V HA 0.732 4.850 4.120 -0.004 0.000 0.316 185 V C 1.365 177.562 176.094 0.172 0.000 1.160 185 V CA 0.142 62.472 62.300 0.049 0.000 1.044 185 V CB 1.264 33.142 31.823 0.092 0.000 1.136 185 V HN 0.807 nan 8.190 nan 0.000 0.455 186 S N 0.122 115.949 115.700 0.212 0.000 2.395 186 S HA 0.352 4.819 4.470 -0.004 0.000 0.225 186 S C 1.324 176.089 174.600 0.275 0.000 1.027 186 S CA 0.956 59.348 58.200 0.320 0.000 0.965 186 S CB -0.908 62.461 63.200 0.282 0.000 0.812 186 S HN 2.776 nan 8.310 nan 0.000 0.482 187 G N 1.919 110.809 108.800 0.149 0.000 2.741 187 G HA2 -0.134 3.823 3.960 -0.004 0.000 0.222 187 G HA3 -0.134 3.823 3.960 -0.004 0.000 0.222 187 G C -2.173 172.717 174.900 -0.018 0.000 1.364 187 G CA -0.191 44.918 45.100 0.015 0.000 0.866 187 G HN 0.405 nan 8.290 nan 0.000 0.555 188 P HA 0.195 nan 4.420 nan 0.000 0.275 188 P C 0.823 177.885 177.300 -0.396 0.000 1.310 188 P CA 0.744 63.588 63.100 -0.426 0.000 0.904 188 P CB 0.185 31.587 31.700 -0.497 0.000 1.381 189 S N 0.059 115.624 115.700 -0.226 0.000 2.564 189 S HA 0.174 4.642 4.470 -0.004 0.000 0.278 189 S C 0.045 174.538 174.600 -0.178 0.000 1.333 189 S CA -0.450 57.626 58.200 -0.205 0.000 1.048 189 S CB -0.117 63.034 63.200 -0.082 0.000 0.900 189 S HN -0.048 nan 8.310 nan 0.000 0.505 190 Y N 1.109 121.387 120.300 -0.036 0.000 2.426 190 Y HA 0.233 4.780 4.550 -0.005 0.000 0.344 190 Y C 1.155 177.054 175.900 -0.001 0.000 1.256 190 Y CA -0.419 57.676 58.100 -0.009 0.000 1.451 190 Y CB 0.094 38.550 38.460 -0.006 0.000 1.342 190 Y HN 0.638 nan 8.280 nan 0.000 0.600 191 E N -0.087 120.233 120.200 0.200 0.000 2.404 191 E HA 0.166 4.513 4.350 -0.004 0.000 0.261 191 E C 0.054 176.655 176.600 0.002 0.000 1.074 191 E CA -0.270 56.165 56.400 0.059 0.000 0.917 191 E CB 0.136 29.825 29.700 -0.018 0.000 0.965 191 E HN 0.575 nan 8.360 nan 0.000 0.433 192 T N -0.632 113.890 114.554 -0.054 0.000 2.813 192 T HA 0.134 4.482 4.350 -0.004 0.000 0.297 192 T C -1.791 172.842 174.700 -0.112 0.000 1.036 192 T CA -1.509 60.552 62.100 -0.065 0.000 1.044 192 T CB 0.698 69.525 68.868 -0.068 0.000 0.993 192 T HN 0.140 nan 8.240 nan 0.000 0.535 193 P HA -0.069 nan 4.420 nan 0.000 0.216 193 P C 1.625 178.822 177.300 -0.171 0.000 1.150 193 P CA 1.537 64.553 63.100 -0.140 0.000 0.843 193 P CB -0.318 31.302 31.700 -0.133 0.000 0.787 194 A N -0.316 122.415 122.820 -0.148 0.000 1.930 194 A HA -0.211 4.107 4.320 -0.004 0.000 0.217 194 A C 2.159 179.621 177.584 -0.203 0.000 1.175 194 A CA 1.563 53.514 52.037 -0.143 0.000 0.627 194 A CB -1.117 17.822 19.000 -0.101 0.000 0.815 194 A HN 0.167 nan 8.150 nan 0.000 0.443 195 E N -0.392 119.639 120.200 -0.281 0.000 2.072 195 E HA -0.136 4.211 4.350 -0.004 0.000 0.191 195 E C 1.804 177.888 176.600 -0.860 0.000 0.985 195 E CA 0.991 57.071 56.400 -0.533 0.000 0.801 195 E CB -0.148 29.239 29.700 -0.521 0.000 0.750 195 E HN 0.492 nan 8.360 nan 0.000 0.452 196 I N 1.071 121.315 120.570 -0.544 0.000 2.226 196 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 196 I C 2.204 178.237 176.117 -0.140 0.000 1.100 196 I CA 1.385 62.487 61.300 -0.330 0.000 1.374 196 I CB -0.887 37.070 38.000 -0.073 0.000 1.057 196 I HN 0.105 nan 8.210 nan 0.000 0.413 197 R N 0.605 121.014 120.500 -0.151 0.000 2.091 197 R HA -0.149 4.189 4.340 -0.004 0.000 0.238 197 R C 2.318 178.610 176.300 -0.013 0.000 1.136 197 R CA 1.613 57.669 56.100 -0.073 0.000 0.959 197 R CB -0.414 29.825 30.300 -0.102 0.000 0.856 197 R HN 0.364 nan 8.270 nan 0.000 0.437 198 A N 0.774 123.570 122.820 -0.040 0.000 1.933 198 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 198 A C 1.783 179.512 177.584 0.241 0.000 1.175 198 A CA 1.115 53.196 52.037 0.073 0.000 0.628 198 A CB -0.428 18.617 19.000 0.076 0.000 0.814 198 A HN 0.158 nan 8.150 nan 0.000 0.444 199 F N 0.172 120.147 119.950 0.041 0.000 2.206 199 F HA -0.011 4.513 4.527 -0.004 0.000 0.298 199 F C 2.147 177.977 175.800 0.050 0.000 1.090 199 F CA 0.991 59.017 58.000 0.043 0.000 1.323 199 F CB -0.898 38.128 39.000 0.042 0.000 1.028 199 F HN 0.280 nan 8.300 nan 0.000 0.492 200 K N 0.258 120.807 120.400 0.248 0.000 2.009 200 K HA -0.171 4.147 4.320 -0.004 0.000 0.210 200 K C 1.926 178.597 176.600 0.118 0.000 1.049 200 K CA 2.059 58.445 56.287 0.165 0.000 0.929 200 K CB -0.311 32.287 32.500 0.163 0.000 0.714 200 K HN 0.130 nan 8.250 nan 0.000 0.440 201 T N 1.783 116.400 114.554 0.105 0.000 2.778 201 T HA -0.153 4.194 4.350 -0.004 0.000 0.269 201 T C 1.505 176.255 174.700 0.083 0.000 1.050 201 T CA 1.356 63.504 62.100 0.079 0.000 1.137 201 T CB -0.077 68.832 68.868 0.068 0.000 0.860 201 T HN 0.223 nan 8.240 nan 0.000 0.468 202 L N 0.077 121.366 121.223 0.110 0.000 2.591 202 L HA 0.296 4.633 4.340 -0.004 0.000 0.228 202 L C 1.776 178.689 176.870 0.072 0.000 1.133 202 L CA 0.276 55.169 54.840 0.088 0.000 0.880 202 L CB -0.200 41.916 42.059 0.094 0.000 1.033 202 L HN 0.480 nan 8.230 nan 0.000 0.450 203 G N 0.019 108.866 108.800 0.079 0.000 2.134 203 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.209 203 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.209 203 G C 0.263 175.203 174.900 0.067 0.000 0.993 203 G CA -0.104 45.033 45.100 0.062 0.000 0.669 203 G HN 0.447 nan 8.290 nan 0.000 0.519 204 A N -0.185 122.687 122.820 0.086 0.000 2.340 204 A HA 0.653 4.970 4.320 -0.004 0.000 0.268 204 A C 0.929 178.562 177.584 0.081 0.000 1.100 204 A CA 0.416 52.500 52.037 0.079 0.000 0.803 204 A CB 0.524 19.569 19.000 0.075 0.000 1.043 204 A HN 0.143 nan 8.150 nan 0.000 0.488 205 D N 0.169 120.622 120.400 0.089 0.000 2.392 205 D HA 0.375 5.012 4.640 -0.004 0.000 0.206 205 D C 0.398 176.777 176.300 0.131 0.000 1.046 205 D CA 1.369 55.422 54.000 0.087 0.000 0.865 205 D CB 0.686 41.597 40.800 0.185 0.000 0.969 205 D HN 0.712 nan 8.370 nan 0.000 0.509 206 A N 0.256 123.151 122.820 0.125 0.000 2.604 206 A HA 0.556 4.874 4.320 -0.004 0.000 0.295 206 A C -1.734 175.835 177.584 -0.026 0.000 1.067 206 A CA -0.613 51.488 52.037 0.107 0.000 0.683 206 A CB 2.147 21.263 19.000 0.193 0.000 1.281 206 A HN -0.069 nan 8.150 nan 0.000 0.407 207 V N 1.082 120.963 119.914 -0.054 0.000 2.577 207 V HA 0.881 4.999 4.120 -0.004 0.000 0.303 207 V C 0.096 176.093 176.094 -0.160 0.000 1.042 207 V CA 0.831 63.020 62.300 -0.184 0.000 0.872 207 V CB 1.387 33.272 31.823 0.103 0.000 0.998 207 V HN 2.000 nan 8.190 nan 0.000 0.423 208 G N 4.633 113.191 108.800 -0.405 0.000 2.870 208 G HA2 0.485 4.443 3.960 -0.004 0.000 0.299 208 G HA3 0.485 4.443 3.960 -0.004 0.000 0.299 208 G C -0.355 174.636 174.900 0.152 0.000 1.324 208 G CA -0.625 44.506 45.100 0.053 0.000 0.808 208 G HN 0.639 nan 8.290 nan 0.000 0.535 209 M N 1.065 120.856 119.600 0.318 0.000 2.475 209 M HA 0.276 4.753 4.480 -0.004 0.000 0.283 209 M C 0.629 177.208 176.300 0.465 0.000 1.165 209 M CA -0.095 55.423 55.300 0.364 0.000 0.976 209 M CB 0.391 33.197 32.600 0.344 0.000 1.428 209 M HN 0.554 nan 8.290 nan 0.000 0.495 210 S N -2.558 113.421 115.700 0.465 0.000 3.144 210 S HA 0.629 5.096 4.470 -0.004 0.000 0.325 210 S C 0.617 175.378 174.600 0.268 0.000 1.161 210 S CA 0.192 58.604 58.200 0.354 0.000 0.920 210 S CB 1.858 65.254 63.200 0.327 0.000 1.340 210 S HN 0.210 nan 8.310 nan 0.000 0.681 211 T N -0.055 114.573 114.554 0.124 0.000 12.655 211 T HA -0.266 4.081 4.350 -0.004 0.000 0.417 211 T C 1.351 176.076 174.700 0.042 0.000 1.457 211 T CA 1.588 63.707 62.100 0.033 0.000 2.398 211 T CB -2.203 66.569 68.868 -0.161 0.000 2.819 211 T HN 0.867 nan 8.240 nan 0.000 0.750 212 V N 2.853 122.792 119.914 0.042 0.000 2.231 212 V HA -0.187 3.930 4.120 -0.004 0.000 0.248 212 V C -0.190 175.847 176.094 -0.095 0.000 1.054 212 V CA 2.915 65.126 62.300 -0.147 0.000 1.015 212 V CB -1.564 30.095 31.823 -0.274 0.000 0.638 212 V HN 0.439 nan 8.190 nan 0.000 0.444 213 P HA -0.118 nan 4.420 nan 0.000 0.216 213 P C 1.558 178.820 177.300 -0.063 0.000 1.153 213 P CA 1.298 64.339 63.100 -0.097 0.000 0.848 213 P CB -0.008 31.602 31.700 -0.149 0.000 0.787 214 E N -0.594 119.580 120.200 -0.043 0.000 2.070 214 E HA -0.150 4.197 4.350 -0.004 0.000 0.197 214 E C 2.006 178.592 176.600 -0.023 0.000 1.004 214 E CA 1.234 57.613 56.400 -0.035 0.000 0.805 214 E CB -1.174 28.519 29.700 -0.011 0.000 0.744 214 E HN -0.012 nan 8.360 nan 0.000 0.451 215 V N 0.873 120.787 119.914 -0.001 0.000 2.295 215 V HA -0.271 3.846 4.120 -0.004 0.000 0.246 215 V C 2.172 178.271 176.094 0.009 0.000 1.049 215 V CA 1.711 63.997 62.300 -0.024 0.000 1.024 215 V CB -0.463 31.366 31.823 0.010 0.000 0.648 215 V HN 0.278 nan 8.190 nan 0.000 0.447 216 I N -0.262 120.354 120.570 0.076 0.000 2.151 216 I HA -0.253 3.915 4.170 -0.004 0.000 0.243 216 I C 2.343 178.481 176.117 0.035 0.000 1.080 216 I CA 1.508 62.848 61.300 0.068 0.000 1.339 216 I CB -0.451 37.579 38.000 0.051 0.000 1.039 216 I HN 0.152 nan 8.210 nan 0.000 0.409 217 V N 0.744 120.654 119.914 -0.006 0.000 2.453 217 V HA -0.226 3.891 4.120 -0.004 0.000 0.247 217 V C 2.639 178.748 176.094 0.025 0.000 1.048 217 V CA 1.724 64.018 62.300 -0.011 0.000 1.049 217 V CB -0.888 30.883 31.823 -0.087 0.000 0.672 217 V HN 0.484 nan 8.190 nan 0.000 0.457 218 A N -0.030 122.787 122.820 -0.006 0.000 1.877 218 A HA -0.163 4.154 4.320 -0.004 0.000 0.216 218 A C 2.410 179.988 177.584 -0.009 0.000 1.186 218 A CA 2.145 54.175 52.037 -0.012 0.000 0.620 218 A CB -0.720 18.256 19.000 -0.039 0.000 0.822 218 A HN 0.314 nan 8.150 nan 0.000 0.443 219 V N -0.394 119.512 119.914 -0.014 0.000 2.295 219 V HA -0.298 3.819 4.120 -0.004 0.000 0.246 219 V C 2.499 178.609 176.094 0.027 0.000 1.049 219 V CA 2.601 64.894 62.300 -0.012 0.000 1.024 219 V CB -1.035 30.779 31.823 -0.015 0.000 0.648 219 V HN 0.858 nan 8.190 nan 0.000 0.447 220 H N 0.845 119.907 119.070 -0.013 0.000 2.353 220 H HA -0.155 4.399 4.556 -0.004 0.000 0.298 220 H C 2.244 177.574 175.328 0.003 0.000 1.103 220 H CA 2.086 58.132 56.048 -0.003 0.000 1.293 220 H CB -0.200 29.550 29.762 -0.019 0.000 1.372 220 H HN 0.401 nan 8.280 nan 0.000 0.501 221 S N -0.871 114.836 115.700 0.011 0.000 2.595 221 S HA 0.064 4.532 4.470 -0.004 0.000 0.235 221 S C 1.594 176.167 174.600 -0.045 0.000 0.974 221 S CA 0.771 59.005 58.200 0.056 0.000 0.942 221 S CB -0.310 63.005 63.200 0.193 0.000 0.766 221 S HN 0.898 nan 8.310 nan 0.000 0.536 222 G N 1.011 109.762 108.800 -0.081 0.000 2.143 222 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.249 222 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.249 222 G C -0.007 174.856 174.900 -0.062 0.000 0.981 222 G CA -0.188 44.861 45.100 -0.085 0.000 0.665 222 G HN 0.476 nan 8.290 nan 0.000 0.528 223 L N 0.756 121.955 121.223 -0.040 0.000 2.360 223 L HA 0.293 4.631 4.340 -0.004 0.000 0.276 223 L C 1.164 177.990 176.870 -0.074 0.000 1.121 223 L CA -0.305 54.517 54.840 -0.031 0.000 0.845 223 L CB 0.649 42.710 42.059 0.002 0.000 1.143 223 L HN 0.122 nan 8.230 nan 0.000 0.452 224 K N 2.251 122.585 120.400 -0.110 0.000 2.276 224 K HA 0.424 4.741 4.320 -0.004 0.000 0.259 224 K C -0.747 175.755 176.600 -0.163 0.000 1.001 224 K CA -0.339 55.782 56.287 -0.277 0.000 0.927 224 K CB 1.053 33.174 32.500 -0.632 0.000 0.969 224 K HN 0.261 nan 8.250 nan 0.000 0.490 225 V N 2.424 122.207 119.914 -0.217 0.000 2.808 225 V HA 0.305 4.422 4.120 -0.004 0.000 0.308 225 V C -1.453 174.726 176.094 0.142 0.000 1.099 225 V CA -0.985 61.303 62.300 -0.019 0.000 0.920 225 V CB 1.833 33.536 31.823 -0.198 0.000 1.014 225 V HN 0.502 nan 8.190 nan 0.000 0.425 226 L N 3.606 125.007 121.223 0.296 0.000 2.362 226 L HA 1.001 5.338 4.340 -0.004 0.000 0.275 226 L C 0.076 177.082 176.870 0.226 0.000 0.998 226 L CA 0.203 55.220 54.840 0.295 0.000 0.820 226 L CB 1.755 43.957 42.059 0.238 0.000 1.270 226 L HN 0.774 nan 8.230 nan 0.000 0.415 227 G N 5.480 114.450 108.800 0.283 0.000 2.617 227 G HA2 0.725 4.683 3.960 -0.004 0.000 0.306 227 G HA3 0.725 4.683 3.960 -0.004 0.000 0.306 227 G C -1.547 173.426 174.900 0.122 0.000 1.360 227 G CA -0.408 44.828 45.100 0.226 0.000 0.983 227 G HN 0.577 nan 8.290 nan 0.000 0.496 228 I N 0.997 121.645 120.570 0.129 0.000 2.534 228 I HA 0.298 4.465 4.170 -0.004 0.000 0.288 228 I C -0.225 176.012 176.117 0.200 0.000 1.077 228 I CA -0.613 60.779 61.300 0.154 0.000 1.051 228 I CB 2.557 40.741 38.000 0.306 0.000 1.234 228 I HN 0.329 nan 8.210 nan 0.000 0.425 229 S N 4.182 119.929 115.700 0.077 0.000 2.462 229 S HA 0.668 5.135 4.470 -0.004 0.000 0.294 229 S C 0.017 174.592 174.600 -0.042 0.000 1.144 229 S CA -0.630 57.628 58.200 0.098 0.000 1.088 229 S CB 1.676 64.960 63.200 0.138 0.000 1.009 229 S HN 0.661 nan 8.310 nan 0.000 0.484 230 A N 3.545 126.369 122.820 0.007 0.000 2.309 230 A HA 0.526 4.844 4.320 -0.004 0.000 0.290 230 A C -0.118 177.442 177.584 -0.040 0.000 1.206 230 A CA -0.511 51.440 52.037 -0.143 0.000 0.850 230 A CB -0.409 18.573 19.000 -0.030 0.000 1.118 230 A HN 0.811 nan 8.150 nan 0.000 0.523 231 I N 3.212 123.729 120.570 -0.088 0.000 2.379 231 I HA 0.122 4.290 4.170 -0.004 0.000 0.290 231 I C 1.507 177.577 176.117 -0.079 0.000 1.063 231 I CA 0.286 61.551 61.300 -0.059 0.000 1.351 231 I CB 1.181 39.134 38.000 -0.079 0.000 1.410 231 I HN 0.791 nan 8.210 nan 0.000 0.505 232 T N 1.343 115.873 114.554 -0.041 0.000 3.040 232 T HA 0.217 4.564 4.350 -0.004 0.000 0.250 232 T C 0.325 174.985 174.700 -0.067 0.000 1.058 232 T CA -0.271 61.807 62.100 -0.037 0.000 0.988 232 T CB -0.290 68.586 68.868 0.013 0.000 0.993 232 T HN 0.727 nan 8.240 nan 0.000 0.519 233 N N -0.644 117.995 118.700 -0.101 0.000 3.521 233 N HA 0.065 4.802 4.740 -0.004 0.000 0.228 233 N C -1.987 173.454 175.510 -0.116 0.000 1.328 233 N CA -0.678 52.310 53.050 -0.103 0.000 0.907 233 N CB 0.360 38.800 38.487 -0.078 0.000 1.487 233 N HN -0.042 nan 8.380 nan 0.000 0.503 234 Y N 1.179 121.467 120.300 -0.019 0.000 2.425 234 Y HA 0.391 4.938 4.550 -0.003 0.000 0.331 234 Y C 1.429 177.350 175.900 0.035 0.000 1.157 234 Y CA 0.512 58.605 58.100 -0.011 0.000 1.372 234 Y CB 0.566 39.050 38.460 0.041 0.000 1.253 234 Y HN 0.720 nan 8.280 nan 0.000 0.536 235 A N 3.141 126.114 122.820 0.255 0.000 2.492 235 A HA 0.432 4.749 4.320 -0.004 0.000 0.236 235 A C 0.336 178.072 177.584 0.254 0.000 1.078 235 A CA -0.202 51.971 52.037 0.228 0.000 0.773 235 A CB -0.436 18.724 19.000 0.267 0.000 1.023 235 A HN 0.988 nan 8.150 nan 0.000 0.504 236 A N 0.040 122.923 122.820 0.105 0.000 2.584 236 A HA 0.446 4.764 4.320 -0.004 0.000 0.239 236 A C 1.713 179.291 177.584 -0.011 0.000 1.043 236 A CA 1.166 53.222 52.037 0.032 0.000 0.756 236 A CB -0.938 18.058 19.000 -0.006 0.000 0.963 236 A HN 2.789 nan 8.150 nan 0.000 0.511 237 G N 0.987 109.741 108.800 -0.076 0.000 2.279 237 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.223 237 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.223 237 G C 0.592 175.290 174.900 -0.336 0.000 1.015 237 G CA 0.653 45.613 45.100 -0.232 0.000 0.621 237 G HN 0.769 nan 8.290 nan 0.000 0.506 238 F N 2.323 122.230 119.950 -0.071 0.000 2.749 238 F HA 0.361 4.885 4.527 -0.004 0.000 0.300 238 F C 1.668 177.375 175.800 -0.154 0.000 1.103 238 F CA 1.101 59.013 58.000 -0.148 0.000 1.342 238 F CB 0.432 39.341 39.000 -0.151 0.000 1.098 238 F HN 0.497 nan 8.300 nan 0.000 0.586 239 Q N -1.786 118.067 119.800 0.089 0.000 2.991 239 Q HA 0.401 4.739 4.340 -0.004 0.000 0.322 239 Q C 0.375 176.379 176.000 0.005 0.000 0.978 239 Q CA -0.146 55.687 55.803 0.050 0.000 0.787 239 Q CB 1.249 30.049 28.738 0.103 0.000 1.492 239 Q HN -0.066 nan 8.270 nan 0.000 0.498 240 S N -1.898 113.802 115.700 0.001 0.000 2.512 240 S HA 0.281 4.748 4.470 -0.004 0.000 0.216 240 S C -0.065 174.528 174.600 -0.011 0.000 1.006 240 S CA -0.159 58.032 58.200 -0.016 0.000 0.915 240 S CB 0.262 63.450 63.200 -0.020 0.000 0.824 240 S HN 0.524 nan 8.310 nan 0.000 0.497 241 E N 0.207 120.405 120.200 -0.004 0.000 2.429 241 E HA 0.552 4.900 4.350 -0.004 0.000 0.276 241 E C -1.689 174.896 176.600 -0.026 0.000 0.953 241 E CA -0.810 55.585 56.400 -0.008 0.000 0.787 241 E CB 1.995 31.695 29.700 -0.001 0.000 1.307 241 E HN 0.139 nan 8.360 nan 0.000 0.458 242 L N 1.933 123.127 121.223 -0.047 0.000 2.316 242 L HA 0.439 4.777 4.340 -0.004 0.000 0.280 242 L C 0.256 177.090 176.870 -0.060 0.000 1.006 242 L CA -0.509 54.255 54.840 -0.128 0.000 0.836 242 L CB 0.652 42.505 42.059 -0.344 0.000 1.221 242 L HN 0.690 nan 8.230 nan 0.000 0.418 248 V N 2.474 122.398 119.914 0.017 0.000 2.070 248 V HA 0.423 4.541 4.120 -0.004 0.000 0.239 248 V C 1.163 177.275 176.094 0.029 0.000 1.472 248 V CA 1.425 63.734 62.300 0.015 0.000 1.453 248 V CB 0.462 32.304 31.823 0.032 0.000 1.503 248 V HN 0.575 nan 8.190 nan 0.000 0.501 249 A N 2.749 125.581 122.820 0.020 0.000 2.661 249 A HA 0.214 4.532 4.320 -0.004 0.000 0.278 249 A C 1.431 179.025 177.584 0.015 0.000 1.090 249 A CA 0.585 52.636 52.037 0.023 0.000 0.969 249 A CB 0.515 19.528 19.000 0.022 0.000 1.240 249 A HN 0.777 nan 8.150 nan 0.000 0.578 250 V N -0.855 119.063 119.914 0.006 0.000 3.330 250 V HA -0.099 4.018 4.120 -0.004 0.000 0.273 250 V C 1.661 177.758 176.094 0.006 0.000 1.179 250 V CA 2.813 65.111 62.300 -0.004 0.000 1.174 250 V CB -1.350 30.458 31.823 -0.026 0.000 0.794 250 V HN 0.400 nan 8.190 nan 0.000 0.527 251 T N 0.358 114.927 114.554 0.024 0.000 2.777 251 T HA -0.162 4.186 4.350 -0.004 0.000 0.266 251 T C 1.877 176.607 174.700 0.049 0.000 1.040 251 T CA 2.060 64.189 62.100 0.048 0.000 1.141 251 T CB -0.239 68.667 68.868 0.064 0.000 0.868 251 T HN 0.663 nan 8.240 nan 0.000 0.444 252 Q N 1.078 120.900 119.800 0.036 0.000 2.079 252 Q HA -0.147 4.190 4.340 -0.004 0.000 0.200 252 Q C 2.348 178.364 176.000 0.026 0.000 0.974 252 Q CA 1.234 57.057 55.803 0.032 0.000 0.840 252 Q CB -0.289 28.464 28.738 0.025 0.000 0.898 252 Q HN 0.713 nan 8.270 nan 0.000 0.430 253 Q N -0.398 119.411 119.800 0.016 0.000 2.515 253 Q HA 0.001 4.338 4.340 -0.004 0.000 0.212 253 Q C 1.215 177.218 176.000 0.004 0.000 0.970 253 Q CA 0.620 56.428 55.803 0.007 0.000 0.941 253 Q CB 0.256 28.994 28.738 -0.000 0.000 0.998 253 Q HN 0.225 nan 8.270 nan 0.000 0.518 254 I N 0.144 120.721 120.570 0.012 0.000 4.181 254 I HA 0.038 4.206 4.170 -0.004 0.000 0.331 254 I C 1.861 178.010 176.117 0.054 0.000 1.312 254 I CA 0.258 61.559 61.300 0.001 0.000 1.146 254 I CB -0.187 37.790 38.000 -0.039 0.000 1.074 254 I HN 0.186 nan 8.210 nan 0.000 0.402 255 K N 1.525 121.970 120.400 0.074 0.000 2.077 255 K HA -0.282 4.035 4.320 -0.004 0.000 0.213 255 K C 1.801 178.459 176.600 0.097 0.000 1.051 255 K CA 2.183 58.529 56.287 0.099 0.000 0.929 255 K CB 0.181 32.718 32.500 0.062 0.000 0.715 255 K HN 0.018 nan 8.250 nan 0.000 0.451 256 E N 0.257 120.493 120.200 0.062 0.000 2.122 256 E HA -0.057 4.290 4.350 -0.004 0.000 0.190 256 E C 1.278 177.912 176.600 0.056 0.000 0.977 256 E CA 1.350 57.779 56.400 0.047 0.000 0.820 256 E CB 0.065 29.780 29.700 0.026 0.000 0.770 256 E HN 0.377 nan 8.360 nan 0.000 0.462 257 D N -0.617 119.814 120.400 0.051 0.000 2.117 257 D HA -0.142 4.495 4.640 -0.004 0.000 0.197 257 D C 1.350 177.717 176.300 0.112 0.000 0.987 257 D CA 0.775 54.800 54.000 0.042 0.000 0.829 257 D CB -0.089 40.705 40.800 -0.009 0.000 0.961 257 D HN 0.101 nan 8.370 nan 0.000 0.460 258 F N 1.840 121.773 119.950 -0.029 0.000 2.075 258 F HA -0.099 4.426 4.527 -0.004 0.000 0.297 258 F C 1.936 177.715 175.800 -0.034 0.000 1.113 258 F CA 1.187 59.167 58.000 -0.033 0.000 1.218 258 F CB -0.425 38.560 39.000 -0.024 0.000 0.984 258 F HN -0.151 nan 8.300 nan 0.000 0.472 259 K N -0.540 119.954 120.400 0.157 0.000 2.034 259 K HA -0.220 4.098 4.320 -0.004 0.000 0.214 259 K C 2.241 178.852 176.600 0.019 0.000 1.051 259 K CA 1.659 57.961 56.287 0.025 0.000 0.931 259 K CB -1.073 31.436 32.500 0.015 0.000 0.715 259 K HN 0.411 nan 8.250 nan 0.000 0.446 260 G N 1.226 110.050 108.800 0.040 0.000 2.421 260 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.217 260 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.217 260 G C 1.443 176.352 174.900 0.016 0.000 1.143 260 G CA 0.220 45.329 45.100 0.016 0.000 0.784 260 G HN 0.140 nan 8.290 nan 0.000 0.541 261 L N 0.827 122.083 121.223 0.055 0.000 2.056 261 L HA 0.073 4.411 4.340 -0.004 0.000 0.207 261 L C 2.802 179.682 176.870 0.017 0.000 1.078 261 L CA 1.385 56.255 54.840 0.051 0.000 0.749 261 L CB -0.435 41.690 42.059 0.109 0.000 0.901 261 L HN 0.063 nan 8.230 nan 0.000 0.433 262 V N -0.380 119.541 119.914 0.012 0.000 2.379 262 V HA -0.219 3.899 4.120 -0.004 0.000 0.245 262 V C 2.609 178.640 176.094 -0.104 0.000 1.044 262 V CA 1.590 63.845 62.300 -0.076 0.000 1.036 262 V CB -0.633 31.091 31.823 -0.165 0.000 0.664 262 V HN 0.414 nan 8.190 nan 0.000 0.453 263 K N 0.412 120.766 120.400 -0.076 0.000 2.032 263 K HA -0.183 4.134 4.320 -0.004 0.000 0.209 263 K C 2.199 178.751 176.600 -0.080 0.000 1.048 263 K CA 1.751 57.993 56.287 -0.076 0.000 0.927 263 K CB -0.404 32.066 32.500 -0.050 0.000 0.712 263 K HN 0.473 nan 8.250 nan 0.000 0.441 264 A N 0.808 123.591 122.820 -0.061 0.000 2.066 264 A HA -0.034 4.284 4.320 -0.004 0.000 0.218 264 A C 1.978 179.510 177.584 -0.087 0.000 1.157 264 A CA 0.799 52.800 52.037 -0.060 0.000 0.670 264 A CB -0.348 18.629 19.000 -0.038 0.000 0.804 264 A HN 0.175 nan 8.150 nan 0.000 0.453 265 I N -0.654 119.848 120.570 -0.112 0.000 2.286 265 I HA -0.199 3.969 4.170 -0.004 0.000 0.245 265 I C 2.318 178.284 176.117 -0.251 0.000 1.104 265 I CA 0.755 61.955 61.300 -0.168 0.000 1.397 265 I CB -0.213 37.682 38.000 -0.174 0.000 1.072 265 I HN 0.287 nan 8.210 nan 0.000 0.417 266 L N 0.109 121.175 121.223 -0.262 0.000 2.043 266 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 266 L C 2.605 179.337 176.870 -0.229 0.000 1.075 266 L CA 1.288 55.925 54.840 -0.339 0.000 0.752 266 L CB -0.512 41.404 42.059 -0.237 0.000 0.891 266 L HN 0.098 nan 8.230 nan 0.000 0.432 267 V N -0.589 119.245 119.914 -0.133 0.000 2.453 267 V HA -0.307 3.810 4.120 -0.004 0.000 0.252 267 V C 2.187 178.241 176.094 -0.067 0.000 1.068 267 V CA 2.088 64.344 62.300 -0.073 0.000 1.070 267 V CB -0.405 31.386 31.823 -0.053 0.000 0.664 267 V HN 0.427 nan 8.190 nan 0.000 0.461 268 E N -1.262 118.874 120.200 -0.108 0.000 2.473 268 E HA 0.228 4.575 4.350 -0.004 0.000 0.204 268 E C 0.734 177.282 176.600 -0.088 0.000 0.994 268 E CA -0.081 56.273 56.400 -0.077 0.000 0.945 268 E CB 0.170 29.827 29.700 -0.072 0.000 0.990 268 E HN 0.542 nan 8.360 nan 0.000 0.493 269 L N 0.000 121.114 121.223 -0.181 0.000 2.949 269 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 269 L CA 0.000 54.709 54.840 -0.219 0.000 0.813 269 L CB 0.000 41.672 42.059 -0.644 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502