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 3ex8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEYYMKLAL DLAKQGEGQT ESNPLVGAVV VKDGQIVGMG AHLKYGEAHA DATA SEQUENCE EVHAIHMAGA HAEGADIYVT LEPCSHYGKT PPCAELIINS GIKRVFVAMR DATA SEQUENCE DPNPLVAGRG ISMMKEAGIE VREGILADQA ERLNEKFLHF MRTGLPYVTL DATA SEQUENCE KAAASLDGKI ATSTGDSKWI TSEAARQDAQ QYRKTHQSIL VGVGTVKADN DATA SEQUENCE PSLTCRLPNV TKQPVRVILD TVLSIPEDAK VICDQIAPTW IFTTARADEE DATA SEQUENCE KKKRLSAFGV NIFTLETERI QIPDVLKILA EEGIMSVYVE GGSAVHGSFV DATA SEQUENCE KEGCFQEIIF YFAPKLIGGT HAPSLISGEG FQSMKDVPLL QFTDITQIGR DATA SEQUENCE DIKLTAKPT 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 0.000 176.159 176.300 -0.235 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.192 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 E N 1.119 121.252 120.200 -0.112 0.000 2.072 2 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 2 E C 1.383 177.883 176.600 -0.167 0.000 0.982 2 E CA 1.952 58.291 56.400 -0.102 0.000 0.803 2 E CB -0.041 29.596 29.700 -0.105 0.000 0.755 2 E HN 0.642 nan 8.360 nan 0.000 0.453 3 E N -0.538 119.601 120.200 -0.103 0.000 2.204 3 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 3 E C 1.779 178.294 176.600 -0.142 0.000 0.990 3 E CA 0.836 57.186 56.400 -0.084 0.000 0.821 3 E CB -0.257 29.421 29.700 -0.037 0.000 0.750 3 E HN 0.344 nan 8.360 nan 0.000 0.477 4 Y N 0.968 121.072 120.300 -0.327 0.000 2.145 4 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 4 Y C 1.859 177.530 175.900 -0.381 0.000 1.145 4 Y CA 1.559 59.431 58.100 -0.381 0.000 1.148 4 Y CB -0.422 37.711 38.460 -0.546 0.000 0.981 4 Y HN -0.038 nan 8.280 nan 0.000 0.507 5 Y N -0.992 119.004 120.300 -0.507 0.000 2.145 5 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 5 Y C 2.623 178.164 175.900 -0.600 0.000 1.145 5 Y CA 1.664 59.303 58.100 -0.767 0.000 1.148 5 Y CB -1.224 36.353 38.460 -1.472 0.000 0.981 5 Y HN 0.236 nan 8.280 nan 0.000 0.507 6 M N 0.713 120.125 119.600 -0.314 0.000 2.149 6 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 6 M C 2.024 178.262 176.300 -0.104 0.000 1.064 6 M CA 1.754 57.010 55.300 -0.074 0.000 1.102 6 M CB -0.381 32.238 32.600 0.031 0.000 1.369 6 M HN 0.019 nan 8.290 nan 0.000 0.408 7 K N -0.174 120.117 120.400 -0.182 0.000 2.097 7 K HA -0.089 4.230 4.320 -0.000 0.000 0.205 7 K C 1.773 178.246 176.600 -0.213 0.000 1.050 7 K CA 1.237 57.420 56.287 -0.174 0.000 0.938 7 K CB -0.860 31.529 32.500 -0.184 0.000 0.718 7 K HN 0.389 nan 8.250 nan 0.000 0.442 8 L N 0.395 121.418 121.223 -0.334 0.000 2.046 8 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 8 L C 2.037 178.824 176.870 -0.138 0.000 1.077 8 L CA 2.181 56.851 54.840 -0.283 0.000 0.747 8 L CB -1.124 40.728 42.059 -0.345 0.000 0.896 8 L HN 0.195 nan 8.230 nan 0.000 0.432 9 A N -0.324 122.435 122.820 -0.100 0.000 1.877 9 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 9 A C 2.269 179.839 177.584 -0.024 0.000 1.186 9 A CA 2.070 54.093 52.037 -0.024 0.000 0.620 9 A CB -0.977 18.045 19.000 0.036 0.000 0.822 9 A HN 0.511 nan 8.150 nan 0.000 0.443 10 L N -0.594 120.607 121.223 -0.037 0.000 2.131 10 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 10 L C 1.841 178.687 176.870 -0.041 0.000 1.092 10 L CA 1.340 56.162 54.840 -0.030 0.000 0.759 10 L CB -0.533 41.508 42.059 -0.030 0.000 0.903 10 L HN 0.283 nan 8.230 nan 0.000 0.435 11 D N -0.254 120.110 120.400 -0.060 0.000 2.234 11 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 11 D C 2.362 178.633 176.300 -0.048 0.000 0.962 11 D CA 0.863 54.828 54.000 -0.058 0.000 0.855 11 D CB 0.054 40.809 40.800 -0.074 0.000 0.951 11 D HN 0.248 nan 8.370 nan 0.000 0.500 12 L N 0.357 121.554 121.223 -0.043 0.000 2.156 12 L HA -0.031 4.308 4.340 -0.000 0.000 0.208 12 L C 2.382 179.237 176.870 -0.025 0.000 1.095 12 L CA 0.683 55.504 54.840 -0.032 0.000 0.770 12 L CB -0.275 41.773 42.059 -0.020 0.000 0.914 12 L HN -0.021 nan 8.230 nan 0.000 0.439 13 A N -0.138 122.670 122.820 -0.021 0.000 1.877 13 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 13 A C 2.268 179.832 177.584 -0.032 0.000 1.186 13 A CA 1.340 53.365 52.037 -0.019 0.000 0.620 13 A CB -0.310 18.678 19.000 -0.020 0.000 0.822 13 A HN 0.162 nan 8.150 nan 0.000 0.443 14 K N -0.362 120.015 120.400 -0.038 0.000 2.281 14 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 14 K C 1.802 178.374 176.600 -0.047 0.000 1.046 14 K CA 1.049 57.309 56.287 -0.045 0.000 0.938 14 K CB -0.165 32.308 32.500 -0.045 0.000 0.737 14 K HN 0.475 nan 8.250 nan 0.000 0.458 15 Q N -0.992 118.781 119.800 -0.045 0.000 2.369 15 Q HA -0.030 4.310 4.340 -0.000 0.000 0.206 15 Q C 1.701 177.668 176.000 -0.055 0.000 0.963 15 Q CA 0.961 56.735 55.803 -0.049 0.000 0.894 15 Q CB -0.136 28.571 28.738 -0.051 0.000 0.965 15 Q HN 0.357 nan 8.270 nan 0.000 0.475 16 G N 0.160 108.929 108.800 -0.053 0.000 3.337 16 G HA2 0.021 3.981 3.960 -0.000 0.000 0.246 16 G HA3 0.021 3.981 3.960 -0.000 0.000 0.246 16 G C 0.082 174.948 174.900 -0.057 0.000 1.131 16 G CA -0.393 44.671 45.100 -0.061 0.000 0.773 16 G HN 0.232 nan 8.290 nan 0.000 0.544 17 E N 0.614 120.781 120.200 -0.056 0.000 2.465 17 E HA 0.333 4.683 4.350 -0.000 0.000 0.260 17 E C 1.303 177.869 176.600 -0.057 0.000 0.980 17 E CA 0.524 56.888 56.400 -0.059 0.000 0.927 17 E CB 0.088 29.749 29.700 -0.065 0.000 0.934 17 E HN 0.292 nan 8.360 nan 0.000 0.459 18 G N 3.869 112.636 108.800 -0.056 0.000 2.273 18 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.280 18 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.280 18 G C 0.331 175.205 174.900 -0.043 0.000 1.047 18 G CA 0.751 45.820 45.100 -0.052 0.000 0.869 18 G HN 0.671 nan 8.290 nan 0.000 0.502 19 Q N -1.938 117.840 119.800 -0.037 0.000 1.988 19 Q HA 0.120 4.460 4.340 -0.000 0.000 0.202 19 Q C 1.880 177.876 176.000 -0.007 0.000 0.760 19 Q CA 0.726 56.510 55.803 -0.032 0.000 0.940 19 Q CB 0.709 29.415 28.738 -0.053 0.000 1.214 19 Q HN 0.646 nan 8.270 nan 0.000 0.432 20 T N -2.509 112.056 114.554 0.019 0.000 3.054 20 T HA 0.174 4.524 4.350 -0.000 0.000 0.255 20 T C 0.581 175.413 174.700 0.220 0.000 1.035 20 T CA 0.165 62.341 62.100 0.126 0.000 0.941 20 T CB 0.392 69.339 68.868 0.131 0.000 1.026 20 T HN 0.088 nan 8.240 nan 0.000 0.533 21 E N 1.807 122.035 120.200 0.048 0.000 3.247 21 E HA -0.324 4.026 4.350 -0.000 0.000 0.424 21 E C 1.480 178.097 176.600 0.028 0.000 1.544 21 E CA 2.269 58.627 56.400 -0.070 0.000 1.208 21 E CB -2.008 27.418 29.700 -0.456 0.000 1.473 21 E HN 0.678 nan 8.360 nan 0.000 0.472 22 S N 2.144 117.917 115.700 0.121 0.000 2.503 22 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 22 S C 0.752 175.554 174.600 0.337 0.000 0.999 22 S CA 0.180 58.517 58.200 0.228 0.000 0.914 22 S CB -0.054 63.304 63.200 0.262 0.000 0.782 22 S HN 0.286 nan 8.310 nan 0.000 0.520 23 N N 3.340 122.203 118.700 0.272 0.000 2.408 23 N HA 0.457 5.197 4.740 -0.000 0.000 0.260 23 N C -2.645 172.665 175.510 -0.332 0.000 1.242 23 N CA -1.698 51.374 53.050 0.038 0.000 0.959 23 N CB -0.185 38.315 38.487 0.022 0.000 1.201 23 N HN 0.242 nan 8.380 nan 0.000 0.511 24 P HA 0.310 nan 4.420 nan 0.000 0.284 24 P C -0.820 176.281 177.300 -0.333 0.000 1.287 24 P CA -0.562 62.029 63.100 -0.850 0.000 0.824 24 P CB 0.881 31.840 31.700 -1.234 0.000 1.180 25 L N 0.751 121.834 121.223 -0.232 0.000 2.281 25 L HA 0.328 4.668 4.340 -0.000 0.000 0.285 25 L C 0.190 177.010 176.870 -0.084 0.000 1.074 25 L CA -0.151 54.631 54.840 -0.097 0.000 0.817 25 L CB 0.699 42.713 42.059 -0.075 0.000 1.168 25 L HN 0.101 nan 8.230 nan 0.000 0.434 26 V N 2.361 122.255 119.914 -0.034 0.000 2.588 26 V HA 0.842 4.962 4.120 -0.000 0.000 0.304 26 V C 0.330 176.440 176.094 0.026 0.000 1.042 26 V CA -0.680 61.608 62.300 -0.020 0.000 0.877 26 V CB 1.892 33.682 31.823 -0.055 0.000 0.996 26 V HN 0.825 nan 8.190 nan 0.000 0.425 27 G N 2.384 111.201 108.800 0.028 0.000 2.448 27 G HA2 0.825 4.785 3.960 -0.000 0.000 0.324 27 G HA3 0.825 4.785 3.960 -0.000 0.000 0.324 27 G C -0.928 174.011 174.900 0.065 0.000 1.203 27 G CA -0.368 44.755 45.100 0.039 0.000 0.954 27 G HN 1.210 nan 8.290 nan 0.000 0.480 28 A N 0.317 123.182 122.820 0.076 0.000 2.437 28 A HA 0.714 5.034 4.320 -0.000 0.000 0.293 28 A C -0.797 176.844 177.584 0.096 0.000 1.038 28 A CA -0.426 51.671 52.037 0.099 0.000 0.708 28 A CB 1.697 20.757 19.000 0.100 0.000 1.251 28 A HN 2.164 nan 8.150 nan 0.000 0.409 29 V N 0.975 120.964 119.914 0.126 0.000 2.531 29 V HA 0.805 4.925 4.120 -0.000 0.000 0.301 29 V C -0.944 175.220 176.094 0.116 0.000 1.034 29 V CA -0.634 61.722 62.300 0.092 0.000 0.865 29 V CB 1.392 33.236 31.823 0.035 0.000 0.995 29 V HN 0.758 nan 8.190 nan 0.000 0.424 30 V N 6.258 126.207 119.914 0.059 0.000 2.348 30 V HA 0.476 4.596 4.120 -0.000 0.000 0.270 30 V C 0.170 176.257 176.094 -0.011 0.000 1.037 30 V CA -0.294 62.032 62.300 0.043 0.000 0.872 30 V CB 1.243 33.093 31.823 0.045 0.000 1.002 30 V HN 0.798 nan 8.190 nan 0.000 0.464 31 V N 5.658 125.553 119.914 -0.031 0.000 2.513 31 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 31 V C 0.399 176.481 176.094 -0.020 0.000 1.035 31 V CA -0.432 61.805 62.300 -0.105 0.000 0.889 31 V CB 1.709 33.356 31.823 -0.294 0.000 0.988 31 V HN 0.910 nan 8.190 nan 0.000 0.440 32 K N 2.012 122.406 120.400 -0.011 0.000 4.259 32 K HA 0.299 4.619 4.320 -0.000 0.000 0.182 32 K C -0.057 176.565 176.600 0.036 0.000 1.151 32 K CA -0.399 55.902 56.287 0.024 0.000 1.809 32 K CB 0.475 32.996 32.500 0.034 0.000 2.506 32 K HN 0.673 nan 8.250 nan 0.000 0.516 33 D N 0.923 121.342 120.400 0.032 0.000 2.896 33 D HA 0.157 4.797 4.640 -0.000 0.000 0.240 33 D C 0.055 176.384 176.300 0.047 0.000 1.193 33 D CA 0.501 54.526 54.000 0.042 0.000 0.983 33 D CB 0.348 41.169 40.800 0.037 0.000 1.074 33 D HN 0.822 nan 8.370 nan 0.000 0.496 34 G N 1.730 110.573 108.800 0.072 0.000 2.162 34 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 34 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 34 G C 0.236 175.196 174.900 0.100 0.000 0.976 34 G CA -0.073 45.091 45.100 0.108 0.000 0.655 34 G HN 0.464 nan 8.290 nan 0.000 0.533 35 Q N -0.534 119.292 119.800 0.044 0.000 2.337 35 Q HA 0.623 4.963 4.340 -0.000 0.000 0.266 35 Q C 0.151 176.142 176.000 -0.015 0.000 1.023 35 Q CA -0.935 54.879 55.803 0.018 0.000 0.829 35 Q CB 2.055 30.772 28.738 -0.035 0.000 1.306 35 Q HN 0.365 nan 8.270 nan 0.000 0.449 36 I N 3.179 123.762 120.570 0.021 0.000 2.421 36 I HA -0.032 4.137 4.170 -0.000 0.000 0.291 36 I C 1.013 177.113 176.117 -0.028 0.000 1.089 36 I CA 0.064 61.363 61.300 -0.001 0.000 1.354 36 I CB 0.537 38.582 38.000 0.076 0.000 1.413 36 I HN 0.567 nan 8.210 nan 0.000 0.513 37 V N 2.751 122.640 119.914 -0.041 0.000 3.645 37 V HA 0.514 4.633 4.120 -0.000 0.000 0.275 37 V C 0.682 176.783 176.094 0.012 0.000 1.356 37 V CA 0.072 62.342 62.300 -0.050 0.000 1.051 37 V CB 0.211 31.981 31.823 -0.087 0.000 0.828 37 V HN 0.744 nan 8.190 nan 0.000 0.441 38 G N 0.347 109.162 108.800 0.024 0.000 2.759 38 G HA2 0.722 4.682 3.960 -0.000 0.000 0.297 38 G HA3 0.722 4.682 3.960 -0.000 0.000 0.297 38 G C -1.461 173.470 174.900 0.051 0.000 1.434 38 G CA -0.740 44.391 45.100 0.052 0.000 0.980 38 G HN 0.097 nan 8.290 nan 0.000 0.531 39 M N 0.665 120.301 119.600 0.060 0.000 2.501 39 M HA 0.755 5.234 4.480 -0.000 0.000 0.293 39 M C -0.024 176.317 176.300 0.068 0.000 1.192 39 M CA -0.574 54.757 55.300 0.051 0.000 0.886 39 M CB 2.978 35.593 32.600 0.026 0.000 1.710 39 M HN 0.918 nan 8.290 nan 0.000 0.457 40 G N 0.872 109.713 108.800 0.069 0.000 2.646 40 G HA2 0.885 4.844 3.960 -0.000 0.000 0.291 40 G HA3 0.885 4.844 3.960 -0.000 0.000 0.291 40 G C -2.407 172.538 174.900 0.075 0.000 1.445 40 G CA -0.476 44.679 45.100 0.091 0.000 0.814 40 G HN 0.959 nan 8.290 nan 0.000 0.495 41 A N -0.011 122.855 122.820 0.076 0.000 2.612 41 A HA 0.722 5.042 4.320 -0.000 0.000 0.293 41 A C -1.215 176.456 177.584 0.145 0.000 1.075 41 A CA -0.679 51.403 52.037 0.076 0.000 0.680 41 A CB 1.249 20.253 19.000 0.006 0.000 1.279 41 A HN 1.037 nan 8.150 nan 0.000 0.411 42 H N 2.128 121.215 119.070 0.028 0.000 2.864 42 H HA 0.430 4.986 4.556 -0.000 0.000 0.281 42 H C -0.126 175.208 175.328 0.010 0.000 1.093 42 H CA 0.069 56.136 56.048 0.033 0.000 1.453 42 H CB 0.600 30.323 29.762 -0.066 0.000 1.462 42 H HN 0.544 nan 8.280 nan 0.000 0.480 43 L N 3.950 125.026 121.223 -0.245 0.000 2.537 43 L HA 0.208 4.548 4.340 -0.000 0.000 0.224 43 L C 0.312 177.038 176.870 -0.240 0.000 1.065 43 L CA 0.299 55.016 54.840 -0.204 0.000 0.860 43 L CB 0.205 42.182 42.059 -0.137 0.000 1.086 43 L HN 0.340 nan 8.230 nan 0.000 0.482 44 K N 0.159 120.346 120.400 -0.354 0.000 2.427 44 K HA 0.282 4.601 4.320 -0.000 0.000 0.252 44 K C -1.376 175.127 176.600 -0.162 0.000 0.931 44 K CA -0.823 55.357 56.287 -0.178 0.000 0.793 44 K CB 2.339 34.808 32.500 -0.051 0.000 1.211 44 K HN -0.228 nan 8.250 nan 0.000 0.426 45 Y N 1.044 121.290 120.300 -0.090 0.000 2.811 45 Y HA 0.067 4.617 4.550 -0.000 0.000 0.334 45 Y C 1.392 177.353 175.900 0.103 0.000 1.247 45 Y CA 2.210 60.340 58.100 0.051 0.000 1.526 45 Y CB 0.291 38.783 38.460 0.054 0.000 1.284 45 Y HN 1.004 nan 8.280 nan 0.000 0.586 46 G N 3.667 112.215 108.800 -0.420 0.000 2.186 46 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.266 46 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.266 46 G C 0.107 175.012 174.900 0.009 0.000 0.982 46 G CA 0.601 45.540 45.100 -0.268 0.000 0.670 46 G HN 0.658 nan 8.290 nan 0.000 0.533 47 E N -0.228 120.038 120.200 0.110 0.000 2.281 47 E HA 0.666 5.016 4.350 -0.000 0.000 0.257 47 E C 0.826 177.582 176.600 0.260 0.000 0.971 47 E CA -0.694 55.775 56.400 0.116 0.000 0.839 47 E CB 1.134 30.867 29.700 0.055 0.000 1.238 47 E HN 0.763 nan 8.360 nan 0.000 0.412 48 A N 1.151 124.046 122.820 0.125 0.000 2.632 48 A HA -0.128 4.192 4.320 -0.000 0.000 0.231 48 A C -0.286 177.537 177.584 0.399 0.000 1.027 48 A CA 0.955 53.027 52.037 0.057 0.000 0.759 48 A CB -0.417 18.340 19.000 -0.404 0.000 0.939 48 A HN 0.536 nan 8.150 nan 0.000 0.505 49 H N 0.840 119.951 119.070 0.069 0.000 2.509 49 H HA 0.378 4.933 4.556 -0.000 0.000 0.359 49 H C 1.645 177.059 175.328 0.143 0.000 1.253 49 H CA -0.441 55.669 56.048 0.102 0.000 1.373 49 H CB 1.130 30.847 29.762 -0.076 0.000 1.555 49 H HN 0.821 nan 8.280 nan 0.000 0.586 50 A N 1.752 124.727 122.820 0.258 0.000 1.873 50 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 50 A C 2.038 179.729 177.584 0.177 0.000 1.193 50 A CA 2.144 54.312 52.037 0.218 0.000 0.629 50 A CB -0.631 18.447 19.000 0.130 0.000 0.826 50 A HN 0.809 nan 8.150 nan 0.000 0.447 51 E N -0.326 119.950 120.200 0.127 0.000 2.118 51 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 51 E C 1.875 178.513 176.600 0.065 0.000 0.992 51 E CA 1.179 57.630 56.400 0.085 0.000 0.804 51 E CB -0.516 29.215 29.700 0.052 0.000 0.741 51 E HN 0.370 nan 8.360 nan 0.000 0.458 52 V N 0.565 120.499 119.914 0.032 0.000 2.295 52 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 52 V C 1.835 177.912 176.094 -0.028 0.000 1.049 52 V CA 2.272 64.541 62.300 -0.052 0.000 1.024 52 V CB -0.579 31.145 31.823 -0.164 0.000 0.648 52 V HN 0.359 nan 8.190 nan 0.000 0.447 53 H N -0.225 118.896 119.070 0.084 0.000 2.326 53 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 53 H C 2.295 177.687 175.328 0.105 0.000 1.081 53 H CA 1.519 57.618 56.048 0.084 0.000 1.334 53 H CB -0.257 29.545 29.762 0.065 0.000 1.385 53 H HN 0.439 nan 8.280 nan 0.000 0.504 54 A N 1.153 124.101 122.820 0.212 0.000 1.877 54 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 54 A C 2.202 179.857 177.584 0.118 0.000 1.186 54 A CA 1.502 53.626 52.037 0.143 0.000 0.620 54 A CB -0.440 18.627 19.000 0.112 0.000 0.822 54 A HN 0.277 nan 8.150 nan 0.000 0.443 55 I N -0.481 120.150 120.570 0.101 0.000 2.179 55 I HA -0.229 3.940 4.170 -0.000 0.000 0.242 55 I C 2.431 178.593 176.117 0.076 0.000 1.088 55 I CA 1.836 63.178 61.300 0.070 0.000 1.357 55 I CB -1.673 36.354 38.000 0.045 0.000 1.051 55 I HN 0.562 nan 8.210 nan 0.000 0.409 56 H N 1.010 120.101 119.070 0.035 0.000 2.319 56 H HA -0.215 4.341 4.556 -0.000 0.000 0.299 56 H C 2.300 177.660 175.328 0.054 0.000 1.092 56 H CA 2.051 58.119 56.048 0.034 0.000 1.302 56 H CB -0.044 29.738 29.762 0.032 0.000 1.373 56 H HN 0.224 nan 8.280 nan 0.000 0.497 57 M N 0.158 119.850 119.600 0.155 0.000 2.086 57 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 57 M C 2.617 178.944 176.300 0.046 0.000 1.067 57 M CA 1.679 57.043 55.300 0.107 0.000 1.116 57 M CB -0.224 32.456 32.600 0.135 0.000 1.348 57 M HN 0.347 nan 8.290 nan 0.000 0.407 58 A N 0.399 123.254 122.820 0.058 0.000 2.032 58 A HA 0.087 4.407 4.320 -0.000 0.000 0.221 58 A C 1.582 179.215 177.584 0.082 0.000 1.165 58 A CA 1.539 53.627 52.037 0.083 0.000 0.645 58 A CB -1.608 17.434 19.000 0.070 0.000 0.807 58 A HN 0.757 nan 8.150 nan 0.000 0.453 59 G N -1.527 107.254 108.800 -0.031 0.000 2.581 59 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.291 59 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.291 59 G C 1.343 176.184 174.900 -0.097 0.000 1.277 59 G CA 1.640 46.682 45.100 -0.097 0.000 0.959 59 G HN 1.569 nan 8.290 nan 0.000 0.554 60 A N -1.730 120.977 122.820 -0.188 0.000 1.986 60 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 60 A C 1.963 179.430 177.584 -0.194 0.000 1.171 60 A CA 2.417 54.326 52.037 -0.213 0.000 0.640 60 A CB -0.791 18.040 19.000 -0.281 0.000 0.811 60 A HN 0.833 nan 8.150 nan 0.000 0.451 61 H N -0.348 118.709 119.070 -0.021 0.000 2.518 61 H HA -0.041 4.515 4.556 -0.000 0.000 0.292 61 H C 2.365 177.687 175.328 -0.011 0.000 1.068 61 H CA 1.014 57.055 56.048 -0.012 0.000 1.275 61 H CB -0.496 29.261 29.762 -0.008 0.000 1.375 61 H HN 0.585 nan 8.280 nan 0.000 0.563 62 A N 1.314 124.173 122.820 0.065 0.000 1.978 62 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 62 A C 1.219 178.816 177.584 0.021 0.000 1.170 62 A CA 0.508 52.566 52.037 0.037 0.000 0.636 62 A CB -0.163 18.843 19.000 0.010 0.000 0.810 62 A HN 0.299 nan 8.150 nan 0.000 0.448 63 E N -0.660 119.544 120.200 0.008 0.000 2.652 63 E HA 0.177 4.527 4.350 -0.000 0.000 0.255 63 E C 1.264 177.872 176.600 0.013 0.000 0.952 63 E CA 0.857 57.258 56.400 0.001 0.000 0.947 63 E CB -0.062 29.632 29.700 -0.009 0.000 0.912 63 E HN 0.692 nan 8.360 nan 0.000 0.489 64 G N 2.564 111.367 108.800 0.005 0.000 2.205 64 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.269 64 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.269 64 G C 0.628 175.537 174.900 0.014 0.000 0.977 64 G CA 0.670 45.775 45.100 0.008 0.000 0.652 64 G HN 0.817 nan 8.290 nan 0.000 0.539 65 A N -0.611 122.220 122.820 0.019 0.000 2.325 65 A HA 0.567 4.887 4.320 -0.000 0.000 0.260 65 A C 0.243 177.830 177.584 0.006 0.000 1.133 65 A CA 0.607 52.658 52.037 0.023 0.000 0.801 65 A CB 0.331 19.352 19.000 0.034 0.000 1.092 65 A HN 0.269 nan 8.150 nan 0.000 0.504 66 D N -0.903 119.505 120.400 0.013 0.000 2.340 66 D HA 0.646 5.286 4.640 -0.000 0.000 0.240 66 D C -0.948 175.340 176.300 -0.019 0.000 1.001 66 D CA 0.077 54.072 54.000 -0.009 0.000 0.888 66 D CB 1.916 42.757 40.800 0.068 0.000 1.310 66 D HN 0.457 nan 8.370 nan 0.000 0.474 67 I N 1.129 121.654 120.570 -0.074 0.000 2.656 67 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 67 I C -1.662 174.436 176.117 -0.032 0.000 1.144 67 I CA -0.765 60.539 61.300 0.006 0.000 1.038 67 I CB 1.317 39.330 38.000 0.020 0.000 1.244 67 I HN 0.215 nan 8.210 nan 0.000 0.420 68 Y N 5.821 126.191 120.300 0.117 0.000 2.341 68 Y HA 0.666 5.216 4.550 -0.000 0.000 0.337 68 Y C -0.317 175.639 175.900 0.093 0.000 1.014 68 Y CA -0.749 57.444 58.100 0.155 0.000 1.111 68 Y CB 1.927 40.453 38.460 0.110 0.000 1.194 68 Y HN 0.154 nan 8.280 nan 0.000 0.462 69 V N 1.773 121.817 119.914 0.217 0.000 2.709 69 V HA 0.217 4.337 4.120 -0.000 0.000 0.308 69 V C 0.496 176.662 176.094 0.120 0.000 1.062 69 V CA -0.706 61.674 62.300 0.132 0.000 0.901 69 V CB 2.066 33.939 31.823 0.084 0.000 1.003 69 V HN 0.928 nan 8.190 nan 0.000 0.425 70 T N 1.316 115.921 114.554 0.085 0.000 3.067 70 T HA 0.220 4.570 4.350 -0.000 0.000 0.261 70 T C 0.360 175.093 174.700 0.055 0.000 1.110 70 T CA 0.572 62.713 62.100 0.068 0.000 1.113 70 T CB 0.293 69.186 68.868 0.041 0.000 0.917 70 T HN 0.274 nan 8.240 nan 0.000 0.499 71 L N 1.222 122.472 121.223 0.045 0.000 2.445 71 L HA 0.455 4.794 4.340 -0.000 0.000 0.262 71 L C -0.721 176.173 176.870 0.041 0.000 0.974 71 L CA -0.600 54.264 54.840 0.041 0.000 0.822 71 L CB 2.391 44.459 42.059 0.015 0.000 1.339 71 L HN 0.210 nan 8.230 nan 0.000 0.409 72 E N 5.082 125.310 120.200 0.046 0.000 2.820 72 E HA -0.010 4.340 4.350 -0.000 0.000 0.251 72 E C -2.103 174.518 176.600 0.034 0.000 0.944 72 E CA -0.863 55.559 56.400 0.038 0.000 0.955 72 E CB 0.503 30.226 29.700 0.040 0.000 0.904 72 E HN 0.272 nan 8.360 nan 0.000 0.513 73 P HA -0.081 nan 4.420 nan 0.000 0.262 73 P C -0.291 177.020 177.300 0.019 0.000 1.182 73 P CA -0.315 62.797 63.100 0.021 0.000 0.761 73 P CB 0.067 31.767 31.700 0.000 0.000 0.795 74 C N 1.836 121.163 119.300 0.045 0.000 2.692 74 C HA 0.264 4.724 4.460 -0.000 0.000 0.409 74 C C 1.322 176.280 174.990 -0.054 0.000 1.284 74 C CA 0.542 59.597 59.018 0.062 0.000 1.909 74 C CB -0.771 27.057 27.740 0.147 0.000 2.713 74 C HN 0.667 nan 8.230 nan 0.000 0.649 75 S N -0.450 115.227 115.700 -0.037 0.000 2.893 75 S HA 0.171 4.641 4.470 -0.000 0.000 0.258 75 S C 0.199 174.648 174.600 -0.252 0.000 1.034 75 S CA -0.293 57.811 58.200 -0.160 0.000 1.167 75 S CB -0.609 62.560 63.200 -0.052 0.000 1.137 75 S HN 1.084 nan 8.310 nan 0.000 0.650 76 H N 0.115 119.065 119.070 -0.199 0.000 2.482 76 H HA 0.440 4.996 4.556 -0.000 0.000 0.344 76 H C -1.477 173.678 175.328 -0.288 0.000 1.151 76 H CA -0.544 55.415 56.048 -0.150 0.000 1.300 76 H CB 0.323 30.068 29.762 -0.029 0.000 1.494 76 H HN 0.210 nan 8.280 nan 0.000 0.542 77 Y N 1.831 122.113 120.300 -0.031 0.000 2.595 77 Y HA 0.332 4.882 4.550 -0.000 0.000 0.347 77 Y C 1.060 176.961 175.900 0.000 0.000 1.025 77 Y CA 0.210 58.269 58.100 -0.069 0.000 1.295 77 Y CB 0.834 39.279 38.460 -0.025 0.000 1.147 77 Y HN 0.883 nan 8.280 nan 0.000 0.515 78 G N 1.826 110.634 108.800 0.014 0.000 2.945 78 G HA2 0.105 4.065 3.960 -0.000 0.000 0.156 78 G HA3 0.105 4.065 3.960 -0.000 0.000 0.156 78 G C 0.803 175.726 174.900 0.039 0.000 1.375 78 G CA -0.563 44.588 45.100 0.086 0.000 1.039 78 G HN 0.495 nan 8.290 nan 0.000 0.586 79 K N -0.750 119.663 120.400 0.023 0.000 2.057 79 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 79 K C 0.963 177.552 176.600 -0.019 0.000 1.049 79 K CA 1.637 57.928 56.287 0.007 0.000 0.931 79 K CB -0.343 32.160 32.500 0.004 0.000 0.714 79 K HN 0.543 nan 8.250 nan 0.000 0.440 80 T N -0.365 114.151 114.554 -0.063 0.000 2.918 80 T HA 0.450 4.800 4.350 -0.000 0.000 0.286 80 T C -2.705 171.916 174.700 -0.131 0.000 1.026 80 T CA -2.318 59.728 62.100 -0.090 0.000 1.031 80 T CB 1.710 70.502 68.868 -0.127 0.000 1.046 80 T HN -0.140 nan 8.240 nan 0.000 0.479 81 P HA 0.185 nan 4.420 nan 0.000 0.265 81 P C -2.178 174.959 177.300 -0.272 0.000 1.187 81 P CA -0.803 62.216 63.100 -0.135 0.000 0.766 81 P CB -0.299 31.360 31.700 -0.068 0.000 0.820 82 P HA -0.028 nan 4.420 nan 0.000 0.271 82 P C 0.226 177.358 177.300 -0.280 0.000 1.244 82 P CA -0.088 62.737 63.100 -0.457 0.000 0.793 82 P CB 0.612 31.946 31.700 -0.609 0.000 0.984 83 C N 0.502 119.674 119.300 -0.213 0.000 2.450 83 C HA -0.038 4.422 4.460 -0.000 0.000 0.279 83 C C 2.980 177.915 174.990 -0.092 0.000 1.335 83 C CA 1.358 60.304 59.018 -0.120 0.000 1.749 83 C CB -1.897 25.818 27.740 -0.042 0.000 1.963 83 C HN 0.653 nan 8.230 nan 0.000 0.501 84 A N 0.652 123.409 122.820 -0.104 0.000 1.908 84 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 84 A C 2.023 179.562 177.584 -0.075 0.000 1.181 84 A CA 2.237 54.227 52.037 -0.078 0.000 0.627 84 A CB -0.526 18.425 19.000 -0.082 0.000 0.818 84 A HN 0.540 nan 8.150 nan 0.000 0.445 85 E N -0.514 119.623 120.200 -0.105 0.000 2.072 85 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 85 E C 1.850 178.419 176.600 -0.052 0.000 0.985 85 E CA 0.558 56.917 56.400 -0.067 0.000 0.801 85 E CB -0.274 29.373 29.700 -0.088 0.000 0.750 85 E HN 0.347 nan 8.360 nan 0.000 0.452 86 L N 0.564 121.744 121.223 -0.071 0.000 2.079 86 L HA -0.135 4.204 4.340 -0.000 0.000 0.210 86 L C 2.112 178.961 176.870 -0.034 0.000 1.081 86 L CA 1.573 56.381 54.840 -0.053 0.000 0.752 86 L CB -0.856 41.164 42.059 -0.064 0.000 0.896 86 L HN 0.276 nan 8.230 nan 0.000 0.433 87 I N -0.863 119.685 120.570 -0.036 0.000 2.202 87 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 87 I C 2.421 178.522 176.117 -0.028 0.000 1.091 87 I CA 0.690 61.973 61.300 -0.028 0.000 1.368 87 I CB -0.219 37.761 38.000 -0.033 0.000 1.058 87 I HN 0.120 nan 8.210 nan 0.000 0.410 88 I N 1.045 121.598 120.570 -0.029 0.000 2.091 88 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 88 I C 2.001 178.108 176.117 -0.018 0.000 1.061 88 I CA 1.848 63.135 61.300 -0.022 0.000 1.317 88 I CB -1.484 36.508 38.000 -0.014 0.000 1.031 88 I HN 0.379 nan 8.210 nan 0.000 0.401 89 N N 1.002 119.693 118.700 -0.015 0.000 2.520 89 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 89 N C 1.806 177.307 175.510 -0.015 0.000 1.068 89 N CA 1.329 54.371 53.050 -0.013 0.000 0.911 89 N CB -0.011 38.470 38.487 -0.010 0.000 0.961 89 N HN 0.478 nan 8.380 nan 0.000 0.446 90 S N -1.142 114.549 115.700 -0.016 0.000 2.524 90 S HA 0.230 4.700 4.470 -0.000 0.000 0.216 90 S C 1.456 176.047 174.600 -0.015 0.000 0.987 90 S CA 0.568 58.758 58.200 -0.015 0.000 0.909 90 S CB 0.477 63.671 63.200 -0.011 0.000 0.781 90 S HN 0.332 nan 8.310 nan 0.000 0.521 91 G N 1.260 110.051 108.800 -0.016 0.000 2.175 91 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.244 91 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.244 91 G C 0.034 174.924 174.900 -0.016 0.000 0.982 91 G CA -0.099 44.992 45.100 -0.016 0.000 0.641 91 G HN 0.472 nan 8.290 nan 0.000 0.527 92 I N 0.710 121.268 120.570 -0.019 0.000 2.826 92 I HA 0.047 4.217 4.170 -0.000 0.000 0.295 92 I C 1.367 177.461 176.117 -0.040 0.000 1.213 92 I CA 0.766 62.050 61.300 -0.026 0.000 1.436 92 I CB 0.840 38.820 38.000 -0.034 0.000 1.348 92 I HN 0.005 nan 8.210 nan 0.000 0.570 93 K N 6.146 126.521 120.400 -0.042 0.000 2.348 93 K HA 0.217 4.537 4.320 -0.000 0.000 0.194 93 K C 0.432 176.977 176.600 -0.092 0.000 1.052 93 K CA 0.554 56.810 56.287 -0.052 0.000 1.004 93 K CB 0.477 32.958 32.500 -0.031 0.000 0.873 93 K HN 0.541 nan 8.250 nan 0.000 0.523 94 R N 0.323 120.748 120.500 -0.125 0.000 2.673 94 R HA 0.501 4.841 4.340 -0.000 0.000 0.281 94 R C -1.101 174.999 176.300 -0.334 0.000 0.991 94 R CA -0.668 55.283 56.100 -0.248 0.000 0.896 94 R CB 2.538 32.687 30.300 -0.252 0.000 1.201 94 R HN -0.271 nan 8.270 nan 0.000 0.457 95 V N 3.340 122.976 119.914 -0.464 0.000 2.531 95 V HA 0.445 4.564 4.120 -0.000 0.000 0.301 95 V C -1.063 174.692 176.094 -0.564 0.000 1.034 95 V CA -0.736 61.329 62.300 -0.392 0.000 0.865 95 V CB 1.611 33.313 31.823 -0.201 0.000 0.995 95 V HN 0.562 nan 8.190 nan 0.000 0.424 96 F N 3.878 123.673 119.950 -0.258 0.000 2.308 96 F HA 0.540 5.067 4.527 -0.000 0.000 0.370 96 F C 0.158 175.944 175.800 -0.023 0.000 1.100 96 F CA -0.671 57.231 58.000 -0.163 0.000 1.108 96 F CB 1.570 40.388 39.000 -0.303 0.000 1.293 96 F HN 0.203 nan 8.300 nan 0.000 0.478 97 V N 3.714 123.697 119.914 0.116 0.000 2.394 97 V HA 0.428 4.548 4.120 -0.000 0.000 0.282 97 V C 0.811 176.979 176.094 0.123 0.000 1.031 97 V CA -0.392 61.968 62.300 0.100 0.000 0.881 97 V CB 1.042 32.891 31.823 0.043 0.000 0.982 97 V HN 0.904 nan 8.190 nan 0.000 0.451 98 A N 5.622 128.515 122.820 0.122 0.000 1.872 98 A HA 0.190 4.510 4.320 -0.000 0.000 0.214 98 A C 0.855 178.488 177.584 0.082 0.000 1.187 98 A CA 1.595 53.696 52.037 0.107 0.000 0.614 98 A CB -0.052 19.004 19.000 0.095 0.000 0.826 98 A HN 0.942 nan 8.150 nan 0.000 0.442 99 M N -2.860 116.783 119.600 0.072 0.000 2.578 99 M HA 0.575 5.055 4.480 -0.000 0.000 0.276 99 M C -1.091 175.244 176.300 0.058 0.000 1.245 99 M CA -0.845 54.493 55.300 0.063 0.000 0.871 99 M CB 1.661 34.301 32.600 0.066 0.000 1.722 99 M HN -0.005 nan 8.290 nan 0.000 0.473 100 R N 0.668 121.198 120.500 0.051 0.000 2.649 100 R HA 0.270 4.610 4.340 -0.000 0.000 0.270 100 R C -0.295 176.039 176.300 0.058 0.000 1.105 100 R CA -0.673 55.455 56.100 0.046 0.000 1.193 100 R CB 0.419 30.739 30.300 0.035 0.000 1.120 100 R HN 0.696 nan 8.270 nan 0.000 0.561 101 D N 1.931 122.365 120.400 0.057 0.000 2.472 101 D HA -0.031 4.609 4.640 -0.000 0.000 0.237 101 D C -1.278 175.058 176.300 0.059 0.000 1.141 101 D CA -1.094 52.949 54.000 0.072 0.000 0.875 101 D CB 1.038 41.875 40.800 0.062 0.000 1.192 101 D HN 0.274 nan 8.370 nan 0.000 0.450 102 P HA -0.121 nan 4.420 nan 0.000 0.223 102 P C 0.470 177.760 177.300 -0.017 0.000 1.151 102 P CA 0.291 63.406 63.100 0.025 0.000 0.787 102 P CB 0.259 31.966 31.700 0.012 0.000 0.788 103 N N 0.936 119.630 118.700 -0.009 0.000 2.520 103 N HA 0.073 4.812 4.740 -0.000 0.000 0.273 103 N C -1.785 173.715 175.510 -0.017 0.000 1.155 103 N CA -1.786 51.247 53.050 -0.029 0.000 0.967 103 N CB 1.199 39.673 38.487 -0.022 0.000 1.092 103 N HN -0.130 nan 8.380 nan 0.000 0.457 104 P HA -0.021 nan 4.420 nan 0.000 0.225 104 P C 1.188 178.483 177.300 -0.010 0.000 1.156 104 P CA 0.332 63.421 63.100 -0.018 0.000 0.787 104 P CB 0.306 31.990 31.700 -0.027 0.000 0.802 105 L N -1.417 119.799 121.223 -0.012 0.000 2.554 105 L HA 0.039 4.379 4.340 -0.000 0.000 0.226 105 L C 1.312 178.187 176.870 0.009 0.000 1.137 105 L CA 1.444 56.282 54.840 -0.003 0.000 0.863 105 L CB -0.400 41.653 42.059 -0.009 0.000 0.985 105 L HN -0.193 nan 8.230 nan 0.000 0.451 106 V N -1.074 118.847 119.914 0.011 0.000 3.371 106 V HA 0.403 4.523 4.120 -0.000 0.000 0.246 106 V C 1.339 177.449 176.094 0.027 0.000 1.303 106 V CA 0.103 62.419 62.300 0.025 0.000 1.156 106 V CB -0.492 31.350 31.823 0.032 0.000 0.929 106 V HN 0.305 nan 8.190 nan 0.000 0.459 107 A N 1.182 124.015 122.820 0.021 0.000 2.600 107 A HA 0.320 4.640 4.320 -0.000 0.000 0.244 107 A C 1.777 179.372 177.584 0.019 0.000 1.016 107 A CA 1.304 53.355 52.037 0.022 0.000 0.778 107 A CB -0.943 18.067 19.000 0.016 0.000 0.920 107 A HN 1.699 nan 8.150 nan 0.000 0.513 108 G N 1.817 110.629 108.800 0.020 0.000 2.284 108 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.261 108 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.261 108 G C 1.408 176.316 174.900 0.013 0.000 0.997 108 G CA 1.015 46.123 45.100 0.014 0.000 0.621 108 G HN 0.914 nan 8.290 nan 0.000 0.534 109 R N 0.633 121.145 120.500 0.020 0.000 2.097 109 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 109 R C 2.927 179.236 176.300 0.016 0.000 1.135 109 R CA 2.731 58.845 56.100 0.023 0.000 0.934 109 R CB -1.079 29.241 30.300 0.034 0.000 0.846 109 R HN 0.542 nan 8.270 nan 0.000 0.431 110 G N 1.424 110.230 108.800 0.011 0.000 2.422 110 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 110 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 110 G C 1.515 176.409 174.900 -0.010 0.000 1.146 110 G CA 0.568 45.665 45.100 -0.006 0.000 0.769 110 G HN 0.189 nan 8.290 nan 0.000 0.547 111 I N 2.445 123.011 120.570 -0.006 0.000 2.091 111 I HA -0.232 3.938 4.170 -0.000 0.000 0.239 111 I C 3.204 179.311 176.117 -0.017 0.000 1.061 111 I CA 2.088 63.379 61.300 -0.015 0.000 1.317 111 I CB -1.448 36.545 38.000 -0.010 0.000 1.031 111 I HN 0.370 nan 8.210 nan 0.000 0.401 112 S N 0.587 116.283 115.700 -0.007 0.000 2.399 112 S HA -0.249 4.221 4.470 -0.000 0.000 0.231 112 S C 2.079 176.677 174.600 -0.003 0.000 1.022 112 S CA 1.402 59.599 58.200 -0.005 0.000 0.983 112 S CB -0.842 62.359 63.200 0.003 0.000 0.803 112 S HN 0.462 nan 8.310 nan 0.000 0.480 113 M N 0.807 120.408 119.600 0.001 0.000 2.108 113 M HA -0.047 4.432 4.480 -0.000 0.000 0.261 113 M C 2.204 178.500 176.300 -0.006 0.000 1.066 113 M CA 1.759 57.063 55.300 0.006 0.000 1.107 113 M CB -0.315 32.288 32.600 0.004 0.000 1.356 113 M HN 0.342 nan 8.290 nan 0.000 0.406 114 M N -0.778 118.810 119.600 -0.020 0.000 2.288 114 M HA -0.128 4.352 4.480 -0.000 0.000 0.266 114 M C 1.892 178.171 176.300 -0.035 0.000 1.072 114 M CA 1.310 56.591 55.300 -0.032 0.000 1.132 114 M CB -0.224 32.349 32.600 -0.046 0.000 1.386 114 M HN 0.145 nan 8.290 nan 0.000 0.432 115 K N 0.186 120.566 120.400 -0.034 0.000 2.097 115 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 115 K C 1.786 178.372 176.600 -0.024 0.000 1.050 115 K CA 1.034 57.300 56.287 -0.035 0.000 0.938 115 K CB -0.135 32.345 32.500 -0.032 0.000 0.718 115 K HN 0.058 nan 8.250 nan 0.000 0.442 116 E N 0.700 120.891 120.200 -0.015 0.000 2.396 116 E HA -0.105 4.245 4.350 -0.000 0.000 0.200 116 E C 1.126 177.721 176.600 -0.009 0.000 1.023 116 E CA 0.737 57.133 56.400 -0.008 0.000 0.857 116 E CB 0.002 29.703 29.700 0.001 0.000 0.775 116 E HN 0.331 nan 8.360 nan 0.000 0.525 117 A N -1.420 121.392 122.820 -0.014 0.000 2.308 117 A HA 0.477 4.796 4.320 -0.000 0.000 0.217 117 A C 1.597 179.169 177.584 -0.020 0.000 1.216 117 A CA 0.655 52.684 52.037 -0.014 0.000 0.864 117 A CB -0.132 18.859 19.000 -0.014 0.000 0.902 117 A HN 0.289 nan 8.150 nan 0.000 0.499 118 G N -0.642 108.144 108.800 -0.024 0.000 2.175 118 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 118 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 118 G C 0.147 175.024 174.900 -0.038 0.000 0.982 118 G CA 0.139 45.222 45.100 -0.027 0.000 0.641 118 G HN 0.431 nan 8.290 nan 0.000 0.527 119 I N 1.067 121.609 120.570 -0.047 0.000 2.638 119 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 119 I C 0.807 176.871 176.117 -0.088 0.000 1.088 119 I CA -0.323 60.936 61.300 -0.068 0.000 1.397 119 I CB 1.222 39.178 38.000 -0.074 0.000 1.414 119 I HN 0.197 nan 8.210 nan 0.000 0.566 120 E N 5.244 125.373 120.200 -0.118 0.000 2.200 120 E HA 0.372 4.722 4.350 -0.000 0.000 0.283 120 E C -1.507 174.959 176.600 -0.224 0.000 1.015 120 E CA -0.504 55.808 56.400 -0.147 0.000 0.819 120 E CB 1.246 30.858 29.700 -0.148 0.000 1.081 120 E HN 0.331 nan 8.360 nan 0.000 0.397 121 V N 6.175 125.975 119.914 -0.191 0.000 2.409 121 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 121 V C -0.070 175.904 176.094 -0.200 0.000 1.020 121 V CA -0.823 61.347 62.300 -0.218 0.000 0.848 121 V CB 1.468 33.214 31.823 -0.128 0.000 0.990 121 V HN 0.645 nan 8.190 nan 0.000 0.430 122 R N 3.479 123.810 120.500 -0.282 0.000 2.589 122 R HA 0.713 5.053 4.340 -0.000 0.000 0.293 122 R C -0.757 175.538 176.300 -0.008 0.000 0.963 122 R CA -0.603 55.422 56.100 -0.124 0.000 0.905 122 R CB 2.667 32.904 30.300 -0.106 0.000 1.144 122 R HN 0.744 nan 8.270 nan 0.000 0.459 123 E N -0.588 119.639 120.200 0.046 0.000 2.359 123 E HA 0.458 4.808 4.350 -0.000 0.000 0.266 123 E C 0.235 176.891 176.600 0.093 0.000 0.920 123 E CA -0.654 55.787 56.400 0.069 0.000 0.788 123 E CB 2.082 31.805 29.700 0.038 0.000 1.279 123 E HN 0.748 nan 8.360 nan 0.000 0.438 124 G N 0.802 109.657 108.800 0.093 0.000 2.176 124 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 124 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 124 G C 0.029 174.986 174.900 0.095 0.000 0.979 124 G CA -0.162 44.989 45.100 0.085 0.000 0.641 124 G HN 0.338 nan 8.290 nan 0.000 0.530 125 I N 1.388 122.035 120.570 0.129 0.000 2.581 125 I HA 0.339 4.509 4.170 -0.000 0.000 0.285 125 I C 1.646 177.819 176.117 0.092 0.000 1.129 125 I CA 0.351 61.723 61.300 0.120 0.000 1.397 125 I CB 0.644 38.743 38.000 0.164 0.000 1.399 125 I HN 0.310 nan 8.210 nan 0.000 0.537 126 L N 4.648 125.909 121.223 0.063 0.000 3.865 126 L HA -0.347 3.993 4.340 -0.000 0.000 0.408 126 L C 1.809 178.709 176.870 0.049 0.000 1.209 126 L CA 0.354 55.221 54.840 0.045 0.000 0.940 126 L CB -1.540 40.539 42.059 0.033 0.000 1.971 126 L HN 0.864 nan 8.230 nan 0.000 0.899 127 A N -0.500 122.354 122.820 0.056 0.000 1.917 127 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 127 A C 1.681 179.294 177.584 0.049 0.000 1.182 127 A CA 2.377 54.448 52.037 0.056 0.000 0.633 127 A CB -0.251 18.782 19.000 0.056 0.000 0.819 127 A HN 0.595 nan 8.150 nan 0.000 0.448 128 D N -0.583 119.843 120.400 0.043 0.000 2.104 128 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 128 D C 2.399 178.721 176.300 0.037 0.000 0.994 128 D CA 1.704 55.727 54.000 0.040 0.000 0.830 128 D CB -0.168 40.652 40.800 0.034 0.000 0.959 128 D HN 0.633 nan 8.370 nan 0.000 0.452 129 Q N -0.042 119.776 119.800 0.030 0.000 2.079 129 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 129 Q C 2.307 178.322 176.000 0.025 0.000 0.974 129 Q CA 1.265 57.081 55.803 0.021 0.000 0.840 129 Q CB -0.208 28.536 28.738 0.010 0.000 0.898 129 Q HN 0.262 nan 8.270 nan 0.000 0.430 130 A N 1.228 124.068 122.820 0.034 0.000 2.024 130 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 130 A C 1.948 179.562 177.584 0.050 0.000 1.164 130 A CA 1.710 53.771 52.037 0.039 0.000 0.643 130 A CB -0.339 18.692 19.000 0.051 0.000 0.806 130 A HN 0.278 nan 8.150 nan 0.000 0.451 131 E N -0.154 120.079 120.200 0.054 0.000 2.046 131 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 131 E C 2.298 178.937 176.600 0.065 0.000 0.982 131 E CA 0.998 57.439 56.400 0.068 0.000 0.800 131 E CB -0.107 29.632 29.700 0.065 0.000 0.756 131 E HN 0.405 nan 8.360 nan 0.000 0.449 132 R N 0.191 120.718 120.500 0.045 0.000 2.070 132 R HA -0.130 4.210 4.340 -0.000 0.000 0.233 132 R C 2.468 178.776 176.300 0.013 0.000 1.137 132 R CA 1.148 57.266 56.100 0.031 0.000 0.945 132 R CB -1.347 28.966 30.300 0.021 0.000 0.845 132 R HN 0.285 nan 8.270 nan 0.000 0.430 133 L N 1.611 122.839 121.223 0.008 0.000 2.082 133 L HA -0.276 4.063 4.340 -0.000 0.000 0.223 133 L C 0.510 177.371 176.870 -0.014 0.000 1.086 133 L CA 2.164 56.997 54.840 -0.010 0.000 0.793 133 L CB -0.518 41.536 42.059 -0.009 0.000 0.896 133 L HN 0.237 nan 8.230 nan 0.000 0.441 134 N N -1.316 117.399 118.700 0.025 0.000 2.234 134 N HA 0.041 4.781 4.740 -0.000 0.000 0.227 134 N C 1.080 176.678 175.510 0.146 0.000 1.151 134 N CA 0.280 53.370 53.050 0.066 0.000 0.865 134 N CB 0.256 38.785 38.487 0.071 0.000 1.066 134 N HN 0.409 nan 8.380 nan 0.000 0.515 135 E N 1.917 122.157 120.200 0.067 0.000 2.149 135 E HA -0.369 3.980 4.350 -0.000 0.000 0.215 135 E C 1.114 177.756 176.600 0.071 0.000 1.055 135 E CA 1.702 58.141 56.400 0.065 0.000 0.870 135 E CB 0.160 29.855 29.700 -0.008 0.000 0.764 135 E HN 0.366 nan 8.360 nan 0.000 0.463 136 K N -0.432 119.907 120.400 -0.102 0.000 2.002 136 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 136 K C 2.127 178.861 176.600 0.222 0.000 1.048 136 K CA 1.480 57.712 56.287 -0.093 0.000 0.930 136 K CB -0.504 31.806 32.500 -0.317 0.000 0.714 136 K HN 0.180 nan 8.250 nan 0.000 0.438 137 F N 2.115 122.102 119.950 0.061 0.000 2.063 137 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 137 F C 1.801 177.725 175.800 0.208 0.000 1.109 137 F CA 1.313 59.397 58.000 0.140 0.000 1.212 137 F CB -0.223 38.821 39.000 0.074 0.000 0.973 137 F HN -0.102 nan 8.300 nan 0.000 0.480 138 L N 0.498 121.888 121.223 0.279 0.000 2.013 138 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 138 L C 2.518 179.426 176.870 0.063 0.000 1.073 138 L CA 2.452 57.372 54.840 0.133 0.000 0.753 138 L CB -2.047 40.129 42.059 0.196 0.000 0.890 138 L HN 0.392 nan 8.230 nan 0.000 0.432 139 H N -1.350 117.793 119.070 0.122 0.000 2.319 139 H HA -0.273 4.282 4.556 -0.000 0.000 0.299 139 H C 2.144 177.538 175.328 0.110 0.000 1.092 139 H CA 2.037 58.172 56.048 0.144 0.000 1.302 139 H CB -0.255 29.686 29.762 0.299 0.000 1.373 139 H HN 0.202 nan 8.280 nan 0.000 0.497 140 F N 0.313 120.302 119.950 0.066 0.000 2.126 140 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 140 F C 2.023 177.719 175.800 -0.174 0.000 1.096 140 F CA 1.567 59.557 58.000 -0.018 0.000 1.255 140 F CB -0.228 38.761 39.000 -0.018 0.000 0.997 140 F HN 0.214 nan 8.300 nan 0.000 0.479 141 M N -0.025 119.392 119.600 -0.305 0.000 2.156 141 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 141 M C 2.193 178.311 176.300 -0.304 0.000 1.067 141 M CA 1.419 56.478 55.300 -0.401 0.000 1.131 141 M CB -1.104 31.232 32.600 -0.441 0.000 1.368 141 M HN 0.157 nan 8.290 nan 0.000 0.416 142 R N -0.194 120.158 120.500 -0.247 0.000 2.115 142 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 142 R C 2.097 178.250 176.300 -0.247 0.000 1.100 142 R CA 1.895 57.871 56.100 -0.208 0.000 0.980 142 R CB -0.505 29.700 30.300 -0.159 0.000 0.875 142 R HN 0.527 nan 8.270 nan 0.000 0.445 143 T N -4.219 110.131 114.554 -0.340 0.000 2.990 143 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 143 T C 1.372 175.919 174.700 -0.254 0.000 1.041 143 T CA 0.529 62.447 62.100 -0.304 0.000 1.010 143 T CB 0.955 69.571 68.868 -0.420 0.000 1.003 143 T HN 0.343 nan 8.240 nan 0.000 0.499 144 G N 1.304 109.892 108.800 -0.354 0.000 2.143 144 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.249 144 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.249 144 G C -0.203 174.533 174.900 -0.273 0.000 0.981 144 G CA 0.383 45.241 45.100 -0.403 0.000 0.665 144 G HN 0.667 nan 8.290 nan 0.000 0.528 145 L N -0.135 121.028 121.223 -0.100 0.000 2.371 145 L HA 0.592 4.932 4.340 -0.000 0.000 0.262 145 L C -2.312 174.867 176.870 0.515 0.000 1.006 145 L CA -2.762 52.189 54.840 0.185 0.000 0.818 145 L CB 2.494 44.647 42.059 0.156 0.000 1.354 145 L HN -0.149 nan 8.230 nan 0.000 0.415 146 P HA 0.022 nan 4.420 nan 0.000 0.274 146 P C -1.341 176.202 177.300 0.404 0.000 1.237 146 P CA -0.150 63.244 63.100 0.490 0.000 0.793 146 P CB 0.315 32.190 31.700 0.291 0.000 0.977 147 Y N 2.051 122.477 120.300 0.211 0.000 2.436 147 Y HA 0.293 4.843 4.550 -0.000 0.000 0.336 147 Y C -0.508 175.443 175.900 0.085 0.000 1.049 147 Y CA 0.061 58.162 58.100 0.000 0.000 1.294 147 Y CB 0.310 38.779 38.460 0.015 0.000 1.179 147 Y HN 0.036 nan 8.280 nan 0.000 0.520 148 V N 6.358 126.173 119.914 -0.164 0.000 2.435 148 V HA 0.379 4.499 4.120 -0.000 0.000 0.290 148 V C -0.282 175.776 176.094 -0.059 0.000 1.030 148 V CA -0.538 61.773 62.300 0.017 0.000 0.881 148 V CB 1.882 33.780 31.823 0.125 0.000 0.983 148 V HN 0.845 nan 8.190 nan 0.000 0.445 149 T N 6.356 120.943 114.554 0.055 0.000 2.812 149 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 149 T C -0.528 174.044 174.700 -0.214 0.000 0.990 149 T CA -0.392 61.711 62.100 0.005 0.000 0.960 149 T CB 1.071 70.036 68.868 0.161 0.000 0.948 149 T HN 0.343 nan 8.240 nan 0.000 0.438 150 L N 3.369 124.412 121.223 -0.300 0.000 2.295 150 L HA 0.646 4.986 4.340 -0.000 0.000 0.285 150 L C 0.185 176.778 176.870 -0.461 0.000 1.035 150 L CA -0.887 53.689 54.840 -0.440 0.000 0.806 150 L CB 1.099 42.805 42.059 -0.589 0.000 1.214 150 L HN 0.333 nan 8.230 nan 0.000 0.426 151 K N 3.094 123.256 120.400 -0.397 0.000 2.422 151 K HA 0.893 5.213 4.320 -0.000 0.000 0.251 151 K C -1.836 174.735 176.600 -0.048 0.000 0.933 151 K CA -0.363 55.776 56.287 -0.248 0.000 0.798 151 K CB 2.570 34.913 32.500 -0.261 0.000 1.238 151 K HN 0.740 nan 8.250 nan 0.000 0.428 152 A N 1.739 124.639 122.820 0.133 0.000 2.594 152 A HA 0.770 5.090 4.320 -0.000 0.000 0.295 152 A C -1.804 175.852 177.584 0.120 0.000 1.071 152 A CA -0.528 51.590 52.037 0.136 0.000 0.685 152 A CB 1.652 20.691 19.000 0.065 0.000 1.285 152 A HN 0.719 nan 8.150 nan 0.000 0.405 153 A N 0.385 123.226 122.820 0.036 0.000 2.330 153 A HA 0.927 5.247 4.320 -0.000 0.000 0.313 153 A C -0.049 177.518 177.584 -0.029 0.000 1.124 153 A CA 0.214 52.267 52.037 0.026 0.000 0.774 153 A CB 0.829 19.839 19.000 0.015 0.000 1.198 153 A HN 2.525 nan 8.150 nan 0.000 0.465 154 A N 1.359 124.161 122.820 -0.030 0.000 2.524 154 A HA 0.911 5.231 4.320 -0.000 0.000 0.286 154 A C 0.271 177.962 177.584 0.179 0.000 1.203 154 A CA 0.076 52.141 52.037 0.048 0.000 0.736 154 A CB 0.700 19.716 19.000 0.026 0.000 1.322 154 A HN 1.918 nan 8.150 nan 0.000 0.424 155 S N -0.597 115.198 115.700 0.158 0.000 2.669 155 S HA 0.373 4.842 4.470 -0.000 0.000 0.270 155 S C 0.992 175.700 174.600 0.179 0.000 1.225 155 S CA 0.022 58.312 58.200 0.149 0.000 0.991 155 S CB 0.680 63.928 63.200 0.080 0.000 0.987 155 S HN 1.613 nan 8.310 nan 0.000 0.552 156 L N 0.954 122.231 121.223 0.089 0.000 2.189 156 L HA -0.107 4.232 4.340 -0.000 0.000 0.214 156 L C 1.566 178.334 176.870 -0.170 0.000 1.097 156 L CA 2.228 57.025 54.840 -0.072 0.000 0.764 156 L CB -1.089 40.937 42.059 -0.056 0.000 0.900 156 L HN 0.923 nan 8.230 nan 0.000 0.436 157 D N -1.839 118.520 120.400 -0.067 0.000 2.325 157 D HA 0.103 4.743 4.640 -0.000 0.000 0.225 157 D C 1.298 177.569 176.300 -0.049 0.000 1.096 157 D CA 0.586 54.541 54.000 -0.074 0.000 0.844 157 D CB -0.200 40.576 40.800 -0.041 0.000 0.925 157 D HN 0.393 nan 8.370 nan 0.000 0.513 158 G N 1.058 109.853 108.800 -0.008 0.000 2.160 158 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 158 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 158 G C -0.099 174.809 174.900 0.013 0.000 1.022 158 G CA -0.248 44.879 45.100 0.044 0.000 0.741 158 G HN 0.244 nan 8.290 nan 0.000 0.508 159 K N 0.399 120.815 120.400 0.026 0.000 2.185 159 K HA 0.555 4.874 4.320 -0.000 0.000 0.269 159 K C 1.500 178.106 176.600 0.010 0.000 0.987 159 K CA -0.766 55.527 56.287 0.009 0.000 0.865 159 K CB 1.423 33.931 32.500 0.014 0.000 1.090 159 K HN 0.509 nan 8.250 nan 0.000 0.450 160 I N -1.350 119.214 120.570 -0.011 0.000 3.883 160 I HA 0.377 4.547 4.170 -0.000 0.000 0.326 160 I C 0.278 176.390 176.117 -0.007 0.000 1.283 160 I CA -0.235 61.056 61.300 -0.015 0.000 1.161 160 I CB 0.416 38.398 38.000 -0.030 0.000 1.012 160 I HN 0.373 nan 8.210 nan 0.000 0.421 161 A N 0.776 123.597 122.820 0.002 0.000 2.522 161 A HA 0.493 4.813 4.320 -0.000 0.000 0.294 161 A C 0.054 177.646 177.584 0.014 0.000 1.001 161 A CA -0.080 51.959 52.037 0.003 0.000 0.642 161 A CB 0.143 19.137 19.000 -0.010 0.000 1.326 161 A HN 0.326 nan 8.150 nan 0.000 0.435 162 T N -1.054 113.512 114.554 0.020 0.000 2.729 162 T HA 0.438 4.788 4.350 -0.000 0.000 0.298 162 T C 1.495 176.212 174.700 0.029 0.000 1.013 162 T CA 0.705 62.822 62.100 0.028 0.000 0.957 162 T CB 0.435 69.324 68.868 0.034 0.000 1.130 162 T HN 2.004 nan 8.240 nan 0.000 0.526 163 S N -0.927 114.798 115.700 0.041 0.000 2.555 163 S HA -0.041 4.428 4.470 -0.000 0.000 0.230 163 S C 1.651 176.272 174.600 0.035 0.000 0.978 163 S CA 0.782 59.017 58.200 0.058 0.000 0.934 163 S CB -1.237 62.017 63.200 0.090 0.000 0.766 163 S HN 1.016 nan 8.310 nan 0.000 0.533 164 T N -3.662 110.904 114.554 0.021 0.000 3.105 164 T HA 0.569 4.919 4.350 -0.000 0.000 0.253 164 T C 1.515 176.213 174.700 -0.003 0.000 1.047 164 T CA 0.442 62.547 62.100 0.007 0.000 0.944 164 T CB 0.070 68.942 68.868 0.008 0.000 1.016 164 T HN 1.029 nan 8.240 nan 0.000 0.544 165 G N 1.447 110.246 108.800 -0.002 0.000 2.217 165 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 165 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 165 G C -0.139 174.746 174.900 -0.025 0.000 0.990 165 G CA -0.027 45.064 45.100 -0.014 0.000 0.627 165 G HN 0.714 nan 8.290 nan 0.000 0.522 166 D N 1.182 121.570 120.400 -0.020 0.000 2.434 166 D HA 0.465 5.105 4.640 -0.000 0.000 0.252 166 D C 1.258 177.539 176.300 -0.031 0.000 1.185 166 D CA 0.954 54.933 54.000 -0.035 0.000 0.886 166 D CB 0.596 41.390 40.800 -0.010 0.000 1.148 166 D HN 0.590 nan 8.370 nan 0.000 0.483 167 S N 2.050 117.710 115.700 -0.067 0.000 3.031 167 S HA 0.186 4.656 4.470 -0.000 0.000 0.253 167 S C 0.189 174.724 174.600 -0.108 0.000 0.996 167 S CA -0.774 57.394 58.200 -0.053 0.000 1.098 167 S CB -0.019 63.152 63.200 -0.049 0.000 1.042 167 S HN 0.300 nan 8.310 nan 0.000 0.593 168 K N 2.110 122.382 120.400 -0.213 0.000 2.368 168 K HA 0.129 4.449 4.320 -0.000 0.000 0.282 168 K C -0.459 175.990 176.600 -0.252 0.000 1.035 168 K CA -0.284 55.700 56.287 -0.505 0.000 0.973 168 K CB 0.082 31.978 32.500 -1.007 0.000 0.957 168 K HN 0.416 nan 8.250 nan 0.000 0.474 169 W N 2.533 123.830 121.300 -0.005 0.000 4.148 169 W HA -0.225 4.435 4.660 -0.000 0.000 0.370 169 W C 0.055 176.576 176.519 0.003 0.000 1.423 169 W CA -0.104 57.240 57.345 -0.002 0.000 0.769 169 W CB -2.463 26.998 29.460 0.001 0.000 2.559 169 W HN 0.639 nan 8.180 nan 0.000 1.292 170 I N -0.413 120.243 120.570 0.143 0.000 3.265 170 I HA -0.021 4.148 4.170 -0.000 0.000 0.282 170 I C 1.212 177.387 176.117 0.096 0.000 1.207 170 I CA 1.510 62.877 61.300 0.112 0.000 1.449 170 I CB 0.145 38.184 38.000 0.066 0.000 1.121 170 I HN -0.145 nan 8.210 nan 0.000 0.442 171 T N 0.027 114.622 114.554 0.070 0.000 2.887 171 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 171 T C 0.145 174.874 174.700 0.049 0.000 1.021 171 T CA -0.757 61.366 62.100 0.038 0.000 1.000 171 T CB 2.010 70.848 68.868 -0.051 0.000 1.034 171 T HN 0.138 nan 8.240 nan 0.000 0.467 172 S N 0.685 116.409 115.700 0.041 0.000 2.617 172 S HA 0.209 4.679 4.470 -0.000 0.000 0.259 172 S C 1.222 175.833 174.600 0.019 0.000 1.301 172 S CA -0.396 57.832 58.200 0.047 0.000 0.984 172 S CB 0.736 63.963 63.200 0.046 0.000 0.954 172 S HN 0.834 nan 8.310 nan 0.000 0.572 173 E N 0.864 121.082 120.200 0.030 0.000 2.150 173 E HA -0.026 4.323 4.350 -0.000 0.000 0.193 173 E C 1.972 178.570 176.600 -0.004 0.000 0.985 173 E CA 1.430 57.839 56.400 0.014 0.000 0.814 173 E CB -0.833 28.883 29.700 0.026 0.000 0.752 173 E HN 0.747 nan 8.360 nan 0.000 0.466 174 A N 0.895 123.719 122.820 0.007 0.000 1.877 174 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 174 A C 2.458 180.038 177.584 -0.007 0.000 1.186 174 A CA 2.095 54.138 52.037 0.011 0.000 0.620 174 A CB -1.110 17.909 19.000 0.031 0.000 0.822 174 A HN 0.404 nan 8.150 nan 0.000 0.443 175 A N -0.165 122.632 122.820 -0.038 0.000 1.858 175 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 175 A C 2.234 179.630 177.584 -0.313 0.000 1.190 175 A CA 1.460 53.392 52.037 -0.175 0.000 0.617 175 A CB -0.543 18.332 19.000 -0.208 0.000 0.827 175 A HN 0.526 nan 8.150 nan 0.000 0.443 176 R N -0.982 119.394 120.500 -0.206 0.000 2.117 176 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 176 R C 2.437 178.684 176.300 -0.088 0.000 1.143 176 R CA 1.796 57.802 56.100 -0.156 0.000 0.968 176 R CB -0.317 29.934 30.300 -0.082 0.000 0.863 176 R HN 0.681 nan 8.270 nan 0.000 0.444 177 Q N 0.911 120.677 119.800 -0.057 0.000 2.079 177 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 177 Q C 1.843 177.832 176.000 -0.019 0.000 0.974 177 Q CA 1.653 57.439 55.803 -0.029 0.000 0.840 177 Q CB -0.198 28.530 28.738 -0.016 0.000 0.898 177 Q HN 0.226 nan 8.270 nan 0.000 0.430 178 D N -0.796 119.603 120.400 -0.002 0.000 2.144 178 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 178 D C 1.447 177.819 176.300 0.120 0.000 0.984 178 D CA 1.316 55.353 54.000 0.062 0.000 0.834 178 D CB 0.086 40.981 40.800 0.158 0.000 0.955 178 D HN 0.362 nan 8.370 nan 0.000 0.465 179 A N 0.359 123.245 122.820 0.110 0.000 2.067 179 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 179 A C 2.135 179.838 177.584 0.198 0.000 1.158 179 A CA 1.315 53.529 52.037 0.295 0.000 0.661 179 A CB -0.544 18.496 19.000 0.067 0.000 0.801 179 A HN 0.264 nan 8.150 nan 0.000 0.452 180 Q N 0.097 119.923 119.800 0.044 0.000 2.291 180 Q HA -0.228 4.112 4.340 -0.000 0.000 0.205 180 Q C 2.136 178.078 176.000 -0.097 0.000 0.970 180 Q CA 1.735 57.530 55.803 -0.013 0.000 0.876 180 Q CB -0.365 28.360 28.738 -0.022 0.000 0.935 180 Q HN 0.868 nan 8.270 nan 0.000 0.455 181 Q N -1.019 118.684 119.800 -0.162 0.000 2.152 181 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 181 Q C 1.141 176.914 176.000 -0.379 0.000 0.985 181 Q CA 1.884 57.508 55.803 -0.299 0.000 0.863 181 Q CB -0.485 27.994 28.738 -0.431 0.000 0.904 181 Q HN 0.604 nan 8.270 nan 0.000 0.422 182 Y N 0.433 120.593 120.300 -0.234 0.000 2.421 182 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 182 Y C 2.060 177.699 175.900 -0.434 0.000 1.136 182 Y CA 0.801 58.680 58.100 -0.368 0.000 1.255 182 Y CB 0.065 37.994 38.460 -0.886 0.000 0.991 182 Y HN 0.073 nan 8.280 nan 0.000 0.552 183 R N 0.255 120.583 120.500 -0.287 0.000 2.339 183 R HA -0.076 4.264 4.340 -0.000 0.000 0.199 183 R C 1.825 178.089 176.300 -0.060 0.000 1.018 183 R CA 0.725 56.740 56.100 -0.141 0.000 1.036 183 R CB 0.009 30.276 30.300 -0.055 0.000 0.899 183 R HN 0.293 nan 8.270 nan 0.000 0.473 184 K N 0.162 120.515 120.400 -0.078 0.000 2.370 184 K HA 0.003 4.323 4.320 -0.000 0.000 0.194 184 K C 0.970 177.527 176.600 -0.071 0.000 1.070 184 K CA 0.829 57.074 56.287 -0.070 0.000 0.998 184 K CB 0.753 33.198 32.500 -0.091 0.000 0.911 184 K HN 0.053 nan 8.250 nan 0.000 0.533 185 T N -0.848 113.665 114.554 -0.069 0.000 3.223 185 T HA 0.230 4.580 4.350 -0.000 0.000 0.259 185 T C -0.141 174.380 174.700 -0.298 0.000 1.015 185 T CA -0.579 61.427 62.100 -0.156 0.000 0.908 185 T CB -0.225 68.522 68.868 -0.202 0.000 1.054 185 T HN 0.040 nan 8.240 nan 0.000 0.567 186 H N 0.256 119.293 119.070 -0.054 0.000 2.930 186 H HA 0.315 4.871 4.556 -0.000 0.000 0.371 186 H C 0.055 175.368 175.328 -0.025 0.000 1.169 186 H CA -0.648 55.395 56.048 -0.007 0.000 1.157 186 H CB 2.173 31.969 29.762 0.057 0.000 1.789 186 H HN 0.129 nan 8.280 nan 0.000 0.547 187 Q N 0.654 120.499 119.800 0.076 0.000 2.398 187 Q HA 0.085 4.425 4.340 -0.000 0.000 0.204 187 Q C 0.029 176.011 176.000 -0.031 0.000 0.932 187 Q CA 0.404 56.204 55.803 -0.006 0.000 0.916 187 Q CB 0.614 29.323 28.738 -0.049 0.000 1.024 187 Q HN 0.505 nan 8.270 nan 0.000 0.504 188 S N -0.263 115.454 115.700 0.029 0.000 2.588 188 S HA 0.631 5.101 4.470 -0.000 0.000 0.275 188 S C -0.936 173.696 174.600 0.053 0.000 1.130 188 S CA -0.992 57.192 58.200 -0.027 0.000 0.855 188 S CB 1.845 65.001 63.200 -0.074 0.000 1.116 188 S HN 0.028 nan 8.310 nan 0.000 0.472 189 I N 2.389 122.971 120.570 0.021 0.000 2.447 189 I HA 0.556 4.726 4.170 -0.000 0.000 0.287 189 I C -1.019 175.089 176.117 -0.015 0.000 1.023 189 I CA -0.760 60.573 61.300 0.055 0.000 1.083 189 I CB 1.147 39.201 38.000 0.091 0.000 1.245 189 I HN 0.779 nan 8.210 nan 0.000 0.434 190 L N 8.746 129.928 121.223 -0.068 0.000 2.362 190 L HA 0.939 5.279 4.340 -0.000 0.000 0.271 190 L C -0.668 176.129 176.870 -0.122 0.000 1.002 190 L CA -0.617 54.183 54.840 -0.067 0.000 0.818 190 L CB 1.874 43.911 42.059 -0.037 0.000 1.298 190 L HN 0.453 nan 8.230 nan 0.000 0.420 191 V N 0.613 120.482 119.914 -0.074 0.000 3.188 191 V HA 1.013 5.133 4.120 -0.000 0.000 0.305 191 V C 0.064 176.130 176.094 -0.047 0.000 1.232 191 V CA -0.131 62.109 62.300 -0.100 0.000 1.043 191 V CB 1.116 32.884 31.823 -0.091 0.000 1.068 191 V HN 1.086 nan 8.190 nan 0.000 0.439 192 G N 0.002 108.765 108.800 -0.061 0.000 2.504 192 G HA2 0.499 4.458 3.960 -0.000 0.000 0.288 192 G HA3 0.499 4.458 3.960 -0.000 0.000 0.288 192 G C 0.849 175.739 174.900 -0.016 0.000 1.182 192 G CA -0.069 45.016 45.100 -0.025 0.000 0.894 192 G HN 1.622 nan 8.290 nan 0.000 0.521 193 V N 1.024 120.940 119.914 0.004 0.000 2.453 193 V HA -0.147 3.972 4.120 -0.000 0.000 0.252 193 V C 2.983 179.068 176.094 -0.015 0.000 1.068 193 V CA 2.131 64.432 62.300 0.003 0.000 1.070 193 V CB -1.574 30.255 31.823 0.011 0.000 0.664 193 V HN 0.811 nan 8.190 nan 0.000 0.461 194 G N 0.626 109.412 108.800 -0.023 0.000 2.513 194 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 194 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 194 G C 1.601 176.478 174.900 -0.038 0.000 1.160 194 G CA 1.933 47.015 45.100 -0.031 0.000 0.767 194 G HN 0.514 nan 8.290 nan 0.000 0.571 195 T N 0.596 115.121 114.554 -0.048 0.000 2.788 195 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 195 T C 2.494 177.169 174.700 -0.041 0.000 1.044 195 T CA 1.120 63.188 62.100 -0.053 0.000 1.139 195 T CB -0.175 68.652 68.868 -0.069 0.000 0.867 195 T HN 0.099 nan 8.240 nan 0.000 0.454 196 V N 1.468 121.363 119.914 -0.031 0.000 2.515 196 V HA -0.129 3.990 4.120 -0.000 0.000 0.250 196 V C 2.392 178.469 176.094 -0.028 0.000 1.058 196 V CA 1.395 63.680 62.300 -0.025 0.000 1.064 196 V CB -0.450 31.364 31.823 -0.014 0.000 0.675 196 V HN 0.499 nan 8.190 nan 0.000 0.461 197 K N 0.512 120.895 120.400 -0.028 0.000 2.044 197 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 197 K C 2.363 178.943 176.600 -0.033 0.000 1.049 197 K CA 1.359 57.629 56.287 -0.028 0.000 0.945 197 K CB -0.364 32.121 32.500 -0.025 0.000 0.724 197 K HN 0.428 nan 8.250 nan 0.000 0.440 198 A N 1.928 124.726 122.820 -0.037 0.000 1.873 198 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 198 A C 1.474 179.029 177.584 -0.049 0.000 1.186 198 A CA 1.813 53.825 52.037 -0.042 0.000 0.616 198 A CB -0.147 18.826 19.000 -0.044 0.000 0.823 198 A HN 0.194 nan 8.150 nan 0.000 0.442 199 D N -2.098 118.272 120.400 -0.049 0.000 2.454 199 D HA 0.015 4.655 4.640 -0.000 0.000 0.219 199 D C 0.105 176.378 176.300 -0.045 0.000 1.081 199 D CA 0.516 54.484 54.000 -0.054 0.000 0.867 199 D CB -0.208 40.557 40.800 -0.058 0.000 1.054 199 D HN 0.364 nan 8.370 nan 0.000 0.500 200 N N 1.515 120.192 118.700 -0.038 0.000 2.705 200 N HA -0.111 4.629 4.740 -0.000 0.000 0.255 200 N C -2.586 172.907 175.510 -0.028 0.000 1.008 200 N CA 0.210 53.241 53.050 -0.031 0.000 0.742 200 N CB -0.582 37.886 38.487 -0.031 0.000 0.906 200 N HN 0.151 nan 8.380 nan 0.000 0.541 201 P HA 0.185 nan 4.420 nan 0.000 0.276 201 P C 0.383 177.675 177.300 -0.012 0.000 1.252 201 P CA -0.181 62.906 63.100 -0.022 0.000 0.802 201 P CB 1.020 32.705 31.700 -0.025 0.000 1.035 202 S N 0.362 116.058 115.700 -0.006 0.000 2.470 202 S HA 0.049 4.518 4.470 -0.000 0.000 0.222 202 S C 1.211 175.814 174.600 0.006 0.000 1.024 202 S CA -0.038 58.163 58.200 0.001 0.000 0.931 202 S CB -0.911 62.291 63.200 0.003 0.000 0.791 202 S HN 0.449 nan 8.310 nan 0.000 0.513 203 L N 1.884 123.112 121.223 0.008 0.000 3.865 203 L HA -0.156 4.184 4.340 -0.000 0.000 0.408 203 L C 0.339 177.224 176.870 0.024 0.000 1.209 203 L CA 0.432 55.285 54.840 0.022 0.000 0.940 203 L CB -2.852 39.216 42.059 0.015 0.000 1.971 203 L HN 0.691 nan 8.230 nan 0.000 0.899 204 T N -3.671 110.892 114.554 0.016 0.000 2.944 204 T HA 0.517 4.867 4.350 -0.000 0.000 0.284 204 T C 0.159 174.863 174.700 0.008 0.000 1.010 204 T CA -0.525 61.581 62.100 0.009 0.000 1.025 204 T CB 2.355 71.225 68.868 0.004 0.000 1.079 204 T HN 0.261 nan 8.240 nan 0.000 0.516 205 C N 2.292 121.590 119.300 -0.003 0.000 2.325 205 C HA 0.551 5.011 4.460 -0.000 0.000 0.347 205 C C 1.050 176.031 174.990 -0.014 0.000 1.263 205 C CA -0.662 58.349 59.018 -0.013 0.000 1.806 205 C CB -1.053 26.673 27.740 -0.024 0.000 2.405 205 C HN 0.996 nan 8.230 nan 0.000 0.537 206 R N 4.844 125.335 120.500 -0.015 0.000 2.700 206 R HA 0.296 4.636 4.340 -0.000 0.000 0.377 206 R C -0.376 175.913 176.300 -0.019 0.000 1.130 206 R CA -0.300 55.792 56.100 -0.014 0.000 1.055 206 R CB 0.175 30.470 30.300 -0.009 0.000 1.387 206 R HN 0.653 nan 8.270 nan 0.000 0.580 207 L N 0.556 121.763 121.223 -0.026 0.000 2.456 207 L HA 0.256 4.596 4.340 -0.000 0.000 0.257 207 L C -1.244 175.610 176.870 -0.027 0.000 1.162 207 L CA -1.963 52.859 54.840 -0.030 0.000 0.808 207 L CB 0.272 42.305 42.059 -0.044 0.000 1.136 207 L HN -0.149 nan 8.230 nan 0.000 0.466 208 P HA -0.258 nan 4.420 nan 0.000 0.217 208 P C -0.155 177.131 177.300 -0.023 0.000 0.848 208 P CA 1.363 64.450 63.100 -0.022 0.000 1.049 208 P CB 0.032 31.717 31.700 -0.024 0.000 0.690 209 N N -0.617 118.067 118.700 -0.026 0.000 2.406 209 N HA 0.257 4.997 4.740 -0.000 0.000 0.251 209 N C -0.929 174.563 175.510 -0.029 0.000 1.069 209 N CA -0.424 52.611 53.050 -0.026 0.000 0.947 209 N CB 0.186 38.657 38.487 -0.027 0.000 1.111 209 N HN -0.160 nan 8.380 nan 0.000 0.497 210 V N 1.658 121.556 119.914 -0.025 0.000 2.313 210 V HA 0.228 4.348 4.120 -0.000 0.000 0.262 210 V C 1.049 177.129 176.094 -0.023 0.000 1.011 210 V CA -0.684 61.599 62.300 -0.027 0.000 0.858 210 V CB 0.164 31.972 31.823 -0.025 0.000 1.104 210 V HN 0.508 nan 8.190 nan 0.000 0.456 211 T N 0.976 115.515 114.554 -0.025 0.000 2.607 211 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 211 T C 0.850 175.538 174.700 -0.020 0.000 1.049 211 T CA 1.916 64.004 62.100 -0.021 0.000 1.162 211 T CB 0.074 68.928 68.868 -0.024 0.000 0.863 211 T HN 0.701 nan 8.240 nan 0.000 0.424 212 K N 0.984 121.368 120.400 -0.026 0.000 2.203 212 K HA 0.270 4.589 4.320 -0.000 0.000 0.251 212 K C -0.748 175.835 176.600 -0.028 0.000 0.944 212 K CA -0.714 55.557 56.287 -0.027 0.000 0.829 212 K CB 0.997 33.477 32.500 -0.034 0.000 1.125 212 K HN -0.034 nan 8.250 nan 0.000 0.430 213 Q N 3.157 122.941 119.800 -0.026 0.000 2.245 213 Q HA 0.388 4.728 4.340 -0.000 0.000 0.256 213 Q C -2.235 173.740 176.000 -0.042 0.000 0.942 213 Q CA -2.006 53.781 55.803 -0.028 0.000 0.896 213 Q CB 1.549 30.276 28.738 -0.019 0.000 1.272 213 Q HN 0.581 nan 8.270 nan 0.000 0.442 214 P HA 0.115 nan 4.420 nan 0.000 0.274 214 P C -0.379 176.855 177.300 -0.110 0.000 1.237 214 P CA -0.350 62.715 63.100 -0.058 0.000 0.793 214 P CB 0.734 32.427 31.700 -0.013 0.000 0.977 215 V N 3.390 123.183 119.914 -0.201 0.000 2.508 215 V HA 0.097 4.217 4.120 -0.000 0.000 0.281 215 V C 1.282 177.214 176.094 -0.269 0.000 1.041 215 V CA -0.065 62.014 62.300 -0.369 0.000 1.016 215 V CB -0.434 30.918 31.823 -0.786 0.000 0.984 215 V HN 0.431 nan 8.190 nan 0.000 0.478 216 R N 3.824 124.208 120.500 -0.194 0.000 2.242 216 R HA 0.413 4.753 4.340 -0.000 0.000 0.334 216 R C -0.938 175.344 176.300 -0.030 0.000 1.071 216 R CA -0.333 55.721 56.100 -0.076 0.000 0.922 216 R CB 0.902 31.189 30.300 -0.021 0.000 1.023 216 R HN 0.539 nan 8.270 nan 0.000 0.458 217 V N 5.878 125.799 119.914 0.012 0.000 2.347 217 V HA 0.301 4.421 4.120 -0.000 0.000 0.280 217 V C 0.130 176.309 176.094 0.141 0.000 1.021 217 V CA -0.709 61.676 62.300 0.142 0.000 0.847 217 V CB 1.318 33.222 31.823 0.136 0.000 0.990 217 V HN 0.547 nan 8.190 nan 0.000 0.444 218 I N 5.789 126.485 120.570 0.209 0.000 2.412 218 I HA 0.442 4.611 4.170 -0.000 0.000 0.296 218 I C -0.077 176.160 176.117 0.200 0.000 0.987 218 I CA -0.847 60.544 61.300 0.152 0.000 1.180 218 I CB 1.736 39.810 38.000 0.123 0.000 1.340 218 I HN 0.388 nan 8.210 nan 0.000 0.455 219 L N 5.293 126.587 121.223 0.119 0.000 2.255 219 L HA 0.351 4.691 4.340 -0.000 0.000 0.289 219 L C -0.364 176.567 176.870 0.101 0.000 1.046 219 L CA -0.129 54.782 54.840 0.118 0.000 0.816 219 L CB 0.754 42.841 42.059 0.046 0.000 1.197 219 L HN 0.500 nan 8.230 nan 0.000 0.427 220 D N 1.778 122.256 120.400 0.130 0.000 2.405 220 D HA 0.141 4.781 4.640 -0.000 0.000 0.264 220 D C 1.071 177.421 176.300 0.082 0.000 1.240 220 D CA -0.304 53.749 54.000 0.089 0.000 0.893 220 D CB 1.129 41.981 40.800 0.086 0.000 1.198 220 D HN 0.418 nan 8.370 nan 0.000 0.514 221 T N 0.371 114.964 114.554 0.064 0.000 2.624 221 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 221 T C 1.631 176.358 174.700 0.045 0.000 1.050 221 T CA 1.205 63.338 62.100 0.055 0.000 1.163 221 T CB 0.130 69.019 68.868 0.035 0.000 0.861 221 T HN 0.268 nan 8.240 nan 0.000 0.443 222 V N 1.096 121.030 119.914 0.034 0.000 3.542 222 V HA 0.348 4.468 4.120 -0.000 0.000 0.296 222 V C 0.901 177.008 176.094 0.023 0.000 1.364 222 V CA -0.040 62.275 62.300 0.025 0.000 1.118 222 V CB -0.481 31.351 31.823 0.015 0.000 0.972 222 V HN 0.528 nan 8.190 nan 0.000 0.430 223 L N 1.621 122.864 121.223 0.032 0.000 3.597 223 L HA -0.208 4.132 4.340 -0.000 0.000 0.440 223 L C 1.211 178.088 176.870 0.013 0.000 1.277 223 L CA 0.737 55.593 54.840 0.027 0.000 0.852 223 L CB -0.972 41.100 42.059 0.021 0.000 1.708 223 L HN 0.617 nan 8.230 nan 0.000 0.885 224 S N -1.191 114.516 115.700 0.012 0.000 2.597 224 S HA 0.220 4.690 4.470 -0.000 0.000 0.224 224 S C 0.699 175.296 174.600 -0.005 0.000 0.955 224 S CA -0.364 57.837 58.200 0.001 0.000 0.933 224 S CB 0.192 63.393 63.200 0.001 0.000 0.788 224 S HN 0.494 nan 8.310 nan 0.000 0.488 225 I N 2.680 123.249 120.570 -0.001 0.000 2.815 225 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 225 I C -2.538 173.562 176.117 -0.028 0.000 1.209 225 I CA -2.010 59.284 61.300 -0.009 0.000 1.431 225 I CB 0.870 38.871 38.000 0.001 0.000 1.351 225 I HN 0.051 nan 8.210 nan 0.000 0.585 226 P HA 0.094 nan 4.420 nan 0.000 0.271 226 P C -0.453 176.800 177.300 -0.078 0.000 1.226 226 P CA 0.005 63.077 63.100 -0.048 0.000 0.765 226 P CB 0.555 32.231 31.700 -0.041 0.000 0.835 227 E N 1.886 122.028 120.200 -0.096 0.000 2.515 227 E HA -0.137 4.213 4.350 -0.000 0.000 0.201 227 E C 0.555 177.028 176.600 -0.212 0.000 1.071 227 E CA 0.715 57.014 56.400 -0.168 0.000 0.880 227 E CB 0.004 29.611 29.700 -0.155 0.000 0.828 227 E HN 0.576 nan 8.360 nan 0.000 0.540 228 D N -0.683 119.639 120.400 -0.130 0.000 2.501 228 D HA 0.109 4.749 4.640 -0.000 0.000 0.224 228 D C 0.280 176.535 176.300 -0.075 0.000 1.202 228 D CA -0.244 53.693 54.000 -0.106 0.000 0.829 228 D CB 0.057 40.821 40.800 -0.059 0.000 1.023 228 D HN -0.041 nan 8.370 nan 0.000 0.499 229 A N 1.100 123.873 122.820 -0.077 0.000 2.366 229 A HA 0.225 4.545 4.320 -0.000 0.000 0.249 229 A C 1.266 178.827 177.584 -0.037 0.000 1.084 229 A CA -0.328 51.680 52.037 -0.048 0.000 0.794 229 A CB 0.730 19.705 19.000 -0.041 0.000 1.034 229 A HN 0.018 nan 8.150 nan 0.000 0.491 230 K N 0.467 120.856 120.400 -0.018 0.000 2.032 230 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 230 K C 1.543 178.147 176.600 0.007 0.000 1.048 230 K CA 1.502 57.788 56.287 -0.001 0.000 0.927 230 K CB -0.374 32.126 32.500 -0.000 0.000 0.712 230 K HN 0.393 nan 8.250 nan 0.000 0.441 231 V N 1.064 120.979 119.914 0.002 0.000 2.982 231 V HA -0.185 3.934 4.120 -0.000 0.000 0.265 231 V C 1.551 177.658 176.094 0.022 0.000 1.122 231 V CA 1.532 63.841 62.300 0.015 0.000 1.143 231 V CB -0.359 31.473 31.823 0.015 0.000 0.726 231 V HN 0.316 nan 8.190 nan 0.000 0.507 232 I N -2.822 117.743 120.570 -0.009 0.000 4.323 232 I HA 0.024 4.194 4.170 -0.000 0.000 0.328 232 I C 1.581 177.687 176.117 -0.019 0.000 1.310 232 I CA 0.226 61.501 61.300 -0.040 0.000 1.186 232 I CB 0.683 38.594 38.000 -0.149 0.000 1.130 232 I HN 0.295 nan 8.210 nan 0.000 0.411 233 C N 0.431 119.743 119.300 0.019 0.000 2.800 233 C HA 0.046 4.505 4.460 -0.000 0.000 0.379 233 C C 2.247 177.315 174.990 0.129 0.000 1.304 233 C CA 0.317 59.404 59.018 0.114 0.000 1.960 233 C CB -0.408 27.371 27.740 0.064 0.000 2.599 233 C HN 0.589 nan 8.230 nan 0.000 0.578 234 D N 0.736 121.182 120.400 0.076 0.000 2.263 234 D HA -0.173 4.466 4.640 -0.000 0.000 0.208 234 D C 1.144 177.483 176.300 0.065 0.000 0.971 234 D CA 1.165 55.202 54.000 0.061 0.000 0.867 234 D CB -0.504 40.319 40.800 0.038 0.000 0.929 234 D HN 0.325 nan 8.370 nan 0.000 0.492 235 Q N -1.286 118.563 119.800 0.081 0.000 2.406 235 Q HA -0.219 4.121 4.340 -0.000 0.000 0.236 235 Q C 1.456 177.485 176.000 0.049 0.000 0.799 235 Q CA 1.023 56.870 55.803 0.073 0.000 1.286 235 Q CB -2.312 26.466 28.738 0.066 0.000 1.615 235 Q HN 0.558 nan 8.270 nan 0.000 0.621 236 I N -0.921 119.673 120.570 0.040 0.000 2.676 236 I HA -0.013 4.157 4.170 -0.000 0.000 0.259 236 I C 1.108 177.237 176.117 0.020 0.000 1.194 236 I CA 1.167 62.483 61.300 0.025 0.000 1.473 236 I CB 0.065 38.076 38.000 0.019 0.000 1.096 236 I HN 0.278 nan 8.210 nan 0.000 0.443 237 A N -0.202 122.633 122.820 0.025 0.000 2.610 237 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 237 A C -2.720 174.879 177.584 0.025 0.000 1.086 237 A CA -1.059 50.985 52.037 0.012 0.000 0.677 237 A CB 0.486 19.481 19.000 -0.008 0.000 1.278 237 A HN -0.209 nan 8.150 nan 0.000 0.414 238 P HA 0.359 nan 4.420 nan 0.000 0.267 238 P C -0.517 176.793 177.300 0.016 0.000 1.200 238 P CA 0.496 63.624 63.100 0.046 0.000 0.772 238 P CB 0.650 32.348 31.700 -0.003 0.000 0.855 239 T N 2.823 117.468 114.554 0.152 0.000 2.881 239 T HA 0.416 4.766 4.350 -0.000 0.000 0.291 239 T C -1.261 173.707 174.700 0.447 0.000 0.990 239 T CA -0.259 61.946 62.100 0.175 0.000 0.976 239 T CB 0.355 69.309 68.868 0.143 0.000 0.970 239 T HN 0.225 nan 8.240 nan 0.000 0.438 240 W N 2.980 124.390 121.300 0.182 0.000 2.689 240 W HA 0.761 5.421 4.660 0.000 0.000 0.340 240 W C -0.549 176.135 176.519 0.274 0.000 1.060 240 W CA -1.520 55.986 57.345 0.270 0.000 1.218 240 W CB 0.649 30.368 29.460 0.432 0.000 1.410 240 W HN 0.423 nan 8.180 nan 0.000 0.528 241 I N 2.051 122.909 120.570 0.480 0.000 2.730 241 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 241 I C -1.257 175.049 176.117 0.315 0.000 1.089 241 I CA -1.089 60.439 61.300 0.379 0.000 1.041 241 I CB 2.045 40.173 38.000 0.215 0.000 1.235 241 I HN -0.002 nan 8.210 nan 0.000 0.423 242 F N 2.649 122.727 119.950 0.212 0.000 2.427 242 F HA 0.546 5.073 4.527 -0.000 0.000 0.348 242 F C 0.394 176.261 175.800 0.112 0.000 1.125 242 F CA -0.334 57.769 58.000 0.172 0.000 0.989 242 F CB 1.978 41.036 39.000 0.098 0.000 1.165 242 F HN 0.373 nan 8.300 nan 0.000 0.442 243 T N -0.894 113.783 114.554 0.205 0.000 2.724 243 T HA 0.777 5.127 4.350 -0.000 0.000 0.274 243 T C 0.014 174.781 174.700 0.111 0.000 0.984 243 T CA -0.839 61.340 62.100 0.132 0.000 1.024 243 T CB 1.797 70.711 68.868 0.077 0.000 1.320 243 T HN 0.496 nan 8.240 nan 0.000 0.555 244 T N -2.631 111.967 114.554 0.073 0.000 2.807 244 T HA 0.689 5.039 4.350 -0.000 0.000 0.277 244 T C 1.508 176.230 174.700 0.037 0.000 1.006 244 T CA -0.266 61.867 62.100 0.057 0.000 1.006 244 T CB 0.893 69.789 68.868 0.047 0.000 1.274 244 T HN 0.681 nan 8.240 nan 0.000 0.569 245 A N -0.108 122.728 122.820 0.028 0.000 2.125 245 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 245 A C 2.277 179.869 177.584 0.014 0.000 1.156 245 A CA 0.901 52.949 52.037 0.017 0.000 0.671 245 A CB -0.843 18.166 19.000 0.014 0.000 0.794 245 A HN 0.760 nan 8.150 nan 0.000 0.459 246 R N -0.281 120.229 120.500 0.017 0.000 2.280 246 R HA 0.137 4.477 4.340 -0.000 0.000 0.207 246 R C 0.958 177.266 176.300 0.013 0.000 1.043 246 R CA 0.393 56.501 56.100 0.014 0.000 1.006 246 R CB -0.408 29.901 30.300 0.014 0.000 0.885 246 R HN 0.495 nan 8.270 nan 0.000 0.467 247 A N 1.787 124.616 122.820 0.015 0.000 2.483 247 A HA -0.035 4.285 4.320 -0.000 0.000 0.238 247 A C -0.359 177.228 177.584 0.006 0.000 1.070 247 A CA -0.320 51.725 52.037 0.013 0.000 0.770 247 A CB 0.208 19.217 19.000 0.016 0.000 1.008 247 A HN 0.085 nan 8.150 nan 0.000 0.497 248 D N 0.818 121.220 120.400 0.004 0.000 2.383 248 D HA 0.118 4.757 4.640 -0.000 0.000 0.252 248 D C 1.065 177.365 176.300 -0.001 0.000 1.166 248 D CA 0.072 54.073 54.000 0.001 0.000 0.879 248 D CB 0.642 41.443 40.800 0.001 0.000 1.164 248 D HN 0.471 nan 8.370 nan 0.000 0.462 249 E N 2.639 122.837 120.200 -0.002 0.000 2.110 249 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 249 E C 1.231 177.829 176.600 -0.003 0.000 0.988 249 E CA 0.830 57.226 56.400 -0.006 0.000 0.804 249 E CB 0.236 29.932 29.700 -0.007 0.000 0.745 249 E HN 0.597 nan 8.360 nan 0.000 0.458 250 E N 0.497 120.698 120.200 0.001 0.000 2.274 250 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 250 E C 1.859 178.464 176.600 0.010 0.000 0.996 250 E CA 0.481 56.884 56.400 0.005 0.000 0.840 250 E CB 0.008 29.712 29.700 0.007 0.000 0.772 250 E HN 0.190 nan 8.360 nan 0.000 0.491 251 K N 0.998 121.401 120.400 0.006 0.000 2.186 251 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 251 K C 1.827 178.431 176.600 0.007 0.000 1.052 251 K CA 0.597 56.887 56.287 0.005 0.000 0.965 251 K CB 0.248 32.747 32.500 -0.002 0.000 0.746 251 K HN -0.063 nan 8.250 nan 0.000 0.457 252 K N 0.725 121.125 120.400 0.001 0.000 2.025 252 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 252 K C 2.032 178.635 176.600 0.006 0.000 1.049 252 K CA 1.364 57.648 56.287 -0.005 0.000 0.933 252 K CB -0.025 32.461 32.500 -0.023 0.000 0.714 252 K HN 0.053 nan 8.250 nan 0.000 0.438 253 K N 0.901 121.305 120.400 0.007 0.000 1.987 253 K HA -0.185 4.135 4.320 -0.000 0.000 0.216 253 K C 2.264 178.895 176.600 0.050 0.000 1.051 253 K CA 1.538 57.835 56.287 0.016 0.000 0.942 253 K CB -0.223 32.285 32.500 0.012 0.000 0.722 253 K HN 0.105 nan 8.250 nan 0.000 0.444 254 R N 0.732 121.269 120.500 0.062 0.000 2.119 254 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 254 R C 2.406 178.824 176.300 0.197 0.000 1.146 254 R CA 1.485 57.657 56.100 0.120 0.000 0.962 254 R CB -0.425 29.926 30.300 0.085 0.000 0.863 254 R HN 0.241 nan 8.270 nan 0.000 0.442 255 L N -0.274 121.013 121.223 0.107 0.000 2.109 255 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 255 L C 2.379 179.344 176.870 0.158 0.000 1.086 255 L CA 0.933 55.838 54.840 0.109 0.000 0.760 255 L CB -0.325 41.749 42.059 0.024 0.000 0.910 255 L HN 0.152 nan 8.230 nan 0.000 0.437 256 S N 0.438 116.191 115.700 0.088 0.000 2.383 256 S HA -0.207 4.262 4.470 -0.000 0.000 0.229 256 S C 2.215 176.863 174.600 0.079 0.000 1.030 256 S CA 1.281 59.512 58.200 0.052 0.000 1.002 256 S CB -0.322 62.878 63.200 -0.000 0.000 0.829 256 S HN 0.504 nan 8.310 nan 0.000 0.467 257 A N 0.610 123.490 122.820 0.100 0.000 1.978 257 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 257 A C 1.629 179.217 177.584 0.006 0.000 1.170 257 A CA 1.246 53.306 52.037 0.038 0.000 0.636 257 A CB -0.759 18.255 19.000 0.023 0.000 0.810 257 A HN 0.491 nan 8.150 nan 0.000 0.448 258 F N -0.733 119.221 119.950 0.008 0.000 2.811 258 F HA 0.297 4.824 4.527 -0.000 0.000 0.301 258 F C 1.913 177.728 175.800 0.026 0.000 1.151 258 F CA 0.815 58.825 58.000 0.017 0.000 1.412 258 F CB 0.064 39.076 39.000 0.021 0.000 1.113 258 F HN 0.393 nan 8.300 nan 0.000 0.579 259 G N -0.226 108.669 108.800 0.158 0.000 2.176 259 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 259 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 259 G C 0.156 175.138 174.900 0.137 0.000 0.986 259 G CA 0.034 45.204 45.100 0.116 0.000 0.643 259 G HN 0.098 nan 8.290 nan 0.000 0.522 260 V N 1.932 121.937 119.914 0.153 0.000 2.637 260 V HA 0.317 4.437 4.120 -0.000 0.000 0.296 260 V C 0.316 176.454 176.094 0.072 0.000 1.046 260 V CA -0.424 61.966 62.300 0.149 0.000 1.066 260 V CB 1.281 33.179 31.823 0.126 0.000 0.968 260 V HN 0.374 nan 8.190 nan 0.000 0.483 261 N N 4.737 123.485 118.700 0.081 0.000 2.408 261 N HA 0.545 5.285 4.740 -0.000 0.000 0.280 261 N C -0.779 174.588 175.510 -0.238 0.000 1.002 261 N CA -0.328 52.599 53.050 -0.205 0.000 0.907 261 N CB 2.256 40.465 38.487 -0.463 0.000 1.161 261 N HN 0.505 nan 8.380 nan 0.000 0.488 262 I N 1.903 122.248 120.570 -0.374 0.000 2.493 262 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 262 I C -0.764 175.022 176.117 -0.552 0.000 0.998 262 I CA -0.741 60.395 61.300 -0.272 0.000 1.137 262 I CB 1.047 38.965 38.000 -0.137 0.000 1.310 262 I HN 0.228 nan 8.210 nan 0.000 0.445 263 F N 2.305 122.009 119.950 -0.411 0.000 2.460 263 F HA 0.314 4.841 4.527 -0.000 0.000 0.341 263 F C 0.299 175.937 175.800 -0.271 0.000 1.130 263 F CA -0.676 57.038 58.000 -0.477 0.000 0.962 263 F CB 1.824 40.228 39.000 -0.993 0.000 1.171 263 F HN 0.235 nan 8.300 nan 0.000 0.436 264 T N 5.427 119.975 114.554 -0.009 0.000 2.875 264 T HA 0.387 4.736 4.350 -0.000 0.000 0.307 264 T C 0.334 175.073 174.700 0.064 0.000 1.013 264 T CA -0.432 61.684 62.100 0.026 0.000 0.970 264 T CB -0.237 68.627 68.868 -0.006 0.000 0.986 264 T HN 0.306 nan 8.240 nan 0.000 0.536 265 L N 2.873 124.162 121.223 0.110 0.000 2.485 265 L HA 0.126 4.466 4.340 -0.000 0.000 0.275 265 L C 1.620 178.533 176.870 0.071 0.000 1.207 265 L CA -0.346 54.564 54.840 0.116 0.000 0.855 265 L CB 0.556 42.707 42.059 0.153 0.000 1.114 265 L HN 0.522 nan 8.230 nan 0.000 0.485 266 E N 0.888 121.124 120.200 0.059 0.000 2.502 266 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 266 E C 0.695 177.314 176.600 0.033 0.000 1.062 266 E CA 0.206 56.629 56.400 0.039 0.000 0.867 266 E CB -0.143 29.576 29.700 0.033 0.000 0.888 266 E HN 0.769 nan 8.360 nan 0.000 0.510 267 T N -1.042 113.535 114.554 0.038 0.000 2.867 267 T HA 0.246 4.596 4.350 -0.000 0.000 0.286 267 T C 1.156 175.872 174.700 0.027 0.000 1.022 267 T CA -0.592 61.524 62.100 0.027 0.000 0.933 267 T CB 1.089 69.971 68.868 0.024 0.000 1.280 267 T HN 0.100 nan 8.240 nan 0.000 0.566 268 E N -0.766 119.446 120.200 0.019 0.000 2.473 268 E HA 0.179 4.529 4.350 -0.000 0.000 0.204 268 E C 0.428 177.039 176.600 0.018 0.000 0.994 268 E CA -0.439 55.971 56.400 0.018 0.000 0.945 268 E CB 0.506 30.213 29.700 0.012 0.000 0.990 268 E HN 0.373 nan 8.360 nan 0.000 0.493 269 R N 0.786 121.296 120.500 0.016 0.000 2.725 269 R HA 0.460 4.800 4.340 -0.000 0.000 0.277 269 R C -0.693 175.615 176.300 0.013 0.000 0.987 269 R CA -0.851 55.256 56.100 0.012 0.000 0.901 269 R CB 2.052 32.352 30.300 -0.000 0.000 1.207 269 R HN 0.074 nan 8.270 nan 0.000 0.463 270 I N 3.426 124.005 120.570 0.015 0.000 2.598 270 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 270 I C 0.169 176.264 176.117 -0.036 0.000 1.140 270 I CA 0.229 61.535 61.300 0.010 0.000 1.420 270 I CB 0.489 38.498 38.000 0.015 0.000 1.387 270 I HN 0.203 nan 8.210 nan 0.000 0.553 271 Q N 6.434 126.205 119.800 -0.048 0.000 2.340 271 Q HA 0.258 4.598 4.340 -0.000 0.000 0.259 271 Q C 0.697 176.601 176.000 -0.160 0.000 0.964 271 Q CA -0.698 55.053 55.803 -0.087 0.000 0.900 271 Q CB 2.070 30.776 28.738 -0.054 0.000 1.228 271 Q HN 0.574 nan 8.270 nan 0.000 0.449 272 I N 4.219 124.638 120.570 -0.251 0.000 2.248 272 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 272 I C -0.815 175.119 176.117 -0.305 0.000 1.107 272 I CA 1.262 62.309 61.300 -0.422 0.000 1.373 272 I CB -1.271 36.269 38.000 -0.766 0.000 1.055 272 I HN 0.529 nan 8.210 nan 0.000 0.418 273 P HA -0.123 nan 4.420 nan 0.000 0.215 273 P C 1.188 178.439 177.300 -0.082 0.000 1.153 273 P CA 1.411 64.440 63.100 -0.119 0.000 0.853 273 P CB 0.015 31.666 31.700 -0.081 0.000 0.788 274 D N -0.798 119.558 120.400 -0.073 0.000 2.087 274 D HA -0.144 4.495 4.640 -0.000 0.000 0.192 274 D C 2.028 178.312 176.300 -0.026 0.000 0.993 274 D CA 1.673 55.660 54.000 -0.021 0.000 0.828 274 D CB -1.211 39.595 40.800 0.010 0.000 0.968 274 D HN 0.050 nan 8.370 nan 0.000 0.448 275 V N -0.369 119.456 119.914 -0.149 0.000 2.332 275 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 275 V C 2.487 178.464 176.094 -0.196 0.000 1.055 275 V CA 1.361 63.439 62.300 -0.371 0.000 1.038 275 V CB -1.129 30.198 31.823 -0.826 0.000 0.651 275 V HN 0.155 nan 8.190 nan 0.000 0.450 276 L N -0.010 121.138 121.223 -0.126 0.000 2.079 276 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 276 L C 2.947 179.858 176.870 0.068 0.000 1.081 276 L CA 2.349 57.189 54.840 -0.001 0.000 0.752 276 L CB -0.769 41.296 42.059 0.011 0.000 0.896 276 L HN 0.407 nan 8.230 nan 0.000 0.433 277 K N 1.101 121.527 120.400 0.044 0.000 2.026 277 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 277 K C 2.042 178.707 176.600 0.109 0.000 1.048 277 K CA 1.617 57.947 56.287 0.071 0.000 0.929 277 K CB -0.159 32.367 32.500 0.044 0.000 0.713 277 K HN 0.285 nan 8.250 nan 0.000 0.439 278 I N 1.325 121.963 120.570 0.114 0.000 2.286 278 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 278 I C 2.319 178.532 176.117 0.161 0.000 1.115 278 I CA 0.889 62.272 61.300 0.138 0.000 1.392 278 I CB -0.196 37.909 38.000 0.175 0.000 1.065 278 I HN 0.130 nan 8.210 nan 0.000 0.418 279 L N 0.497 121.833 121.223 0.188 0.000 2.083 279 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 279 L C 2.873 179.912 176.870 0.282 0.000 1.083 279 L CA 1.226 56.230 54.840 0.273 0.000 0.752 279 L CB -0.739 41.449 42.059 0.215 0.000 0.899 279 L HN 0.226 nan 8.230 nan 0.000 0.433 280 A N 0.066 123.059 122.820 0.289 0.000 1.858 280 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 280 A C 2.181 179.982 177.584 0.362 0.000 1.190 280 A CA 1.892 54.194 52.037 0.441 0.000 0.617 280 A CB -0.602 18.628 19.000 0.384 0.000 0.827 280 A HN 0.384 nan 8.150 nan 0.000 0.443 281 E N -0.333 120.009 120.200 0.237 0.000 2.187 281 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 281 E C 1.506 178.231 176.600 0.208 0.000 1.004 281 E CA 1.408 57.921 56.400 0.189 0.000 0.813 281 E CB 0.007 29.792 29.700 0.142 0.000 0.736 281 E HN 0.542 nan 8.360 nan 0.000 0.468 282 E N -1.216 119.129 120.200 0.241 0.000 2.502 282 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 282 E C 1.019 177.782 176.600 0.271 0.000 1.062 282 E CA 0.717 57.275 56.400 0.264 0.000 0.867 282 E CB 0.728 30.643 29.700 0.358 0.000 0.888 282 E HN 0.366 nan 8.360 nan 0.000 0.510 283 G N 1.565 110.520 108.800 0.258 0.000 2.132 283 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.228 283 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.228 283 G C 0.126 175.027 174.900 0.002 0.000 1.000 283 G CA -0.242 44.962 45.100 0.174 0.000 0.693 283 G HN 0.158 nan 8.290 nan 0.000 0.515 284 I N 1.134 121.735 120.570 0.052 0.000 2.337 284 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 284 I C 1.536 177.499 176.117 -0.257 0.000 1.046 284 I CA -0.193 61.086 61.300 -0.035 0.000 1.324 284 I CB 0.813 38.872 38.000 0.097 0.000 1.409 284 I HN 0.164 nan 8.210 nan 0.000 0.494 285 M N 4.144 123.464 119.600 -0.467 0.000 2.371 285 M HA 0.088 4.568 4.480 -0.000 0.000 0.246 285 M C 0.122 176.363 176.300 -0.099 0.000 1.103 285 M CA 0.176 55.041 55.300 -0.725 0.000 1.010 285 M CB 0.165 32.191 32.600 -0.956 0.000 1.457 285 M HN 0.624 nan 8.290 nan 0.000 0.486 286 S N -0.207 115.504 115.700 0.017 0.000 2.536 286 S HA 0.727 5.197 4.470 -0.000 0.000 0.271 286 S C -0.813 173.941 174.600 0.257 0.000 1.134 286 S CA -0.863 57.457 58.200 0.200 0.000 0.897 286 S CB 2.403 65.664 63.200 0.102 0.000 1.094 286 S HN -0.049 nan 8.310 nan 0.000 0.473 287 V N 3.015 123.137 119.914 0.346 0.000 2.577 287 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 287 V C -1.613 174.572 176.094 0.150 0.000 1.042 287 V CA -0.691 61.739 62.300 0.215 0.000 0.872 287 V CB 1.530 33.440 31.823 0.145 0.000 0.998 287 V HN 0.950 nan 8.190 nan 0.000 0.423 288 Y N 4.985 125.192 120.300 -0.155 0.000 2.504 288 Y HA 0.571 5.121 4.550 -0.000 0.000 0.339 288 Y C -0.128 175.627 175.900 -0.241 0.000 0.974 288 Y CA -1.010 56.859 58.100 -0.386 0.000 1.232 288 Y CB 1.345 39.523 38.460 -0.469 0.000 1.108 288 Y HN 0.424 nan 8.280 nan 0.000 0.509 289 V N 7.495 127.107 119.914 -0.503 0.000 2.313 289 V HA 0.049 4.169 4.120 -0.000 0.000 0.252 289 V C 1.200 176.988 176.094 -0.509 0.000 1.112 289 V CA -0.035 61.956 62.300 -0.515 0.000 0.984 289 V CB 0.610 32.011 31.823 -0.703 0.000 1.157 289 V HN 0.840 nan 8.190 nan 0.000 0.493 290 E N 3.687 123.567 120.200 -0.533 0.000 2.268 290 E HA 0.181 4.531 4.350 -0.000 0.000 0.195 290 E C 1.133 177.590 176.600 -0.239 0.000 0.995 290 E CA 1.070 57.216 56.400 -0.424 0.000 0.836 290 E CB 0.165 29.690 29.700 -0.292 0.000 0.763 290 E HN 0.960 nan 8.360 nan 0.000 0.491 291 G N -1.727 106.834 108.800 -0.398 0.000 2.306 291 G HA2 0.300 4.260 3.960 -0.000 0.000 0.262 291 G HA3 0.300 4.260 3.960 -0.000 0.000 0.262 291 G C -0.029 174.566 174.900 -0.507 0.000 1.263 291 G CA -0.599 44.056 45.100 -0.742 0.000 1.088 291 G HN 0.874 nan 8.290 nan 0.000 0.489 292 G N -2.188 106.331 108.800 -0.468 0.000 2.760 292 G HA2 0.536 4.496 3.960 -0.000 0.000 0.540 292 G HA3 0.536 4.496 3.960 -0.000 0.000 0.540 292 G C 0.864 175.615 174.900 -0.249 0.000 1.476 292 G CA 1.024 45.977 45.100 -0.244 0.000 0.949 292 G HN 2.337 nan 8.290 nan 0.000 0.633 293 S N 1.066 116.710 115.700 -0.095 0.000 2.374 293 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 293 S C 2.744 177.334 174.600 -0.016 0.000 1.037 293 S CA 2.327 60.521 58.200 -0.010 0.000 1.024 293 S CB -0.289 62.910 63.200 -0.001 0.000 0.861 293 S HN 2.232 nan 8.310 nan 0.000 0.456 294 A N 1.211 124.007 122.820 -0.039 0.000 1.933 294 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 294 A C 2.460 180.037 177.584 -0.012 0.000 1.175 294 A CA 1.607 53.631 52.037 -0.023 0.000 0.628 294 A CB -1.146 17.838 19.000 -0.026 0.000 0.814 294 A HN 0.501 nan 8.150 nan 0.000 0.444 295 V N -0.142 119.738 119.914 -0.057 0.000 2.287 295 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 295 V C 2.499 178.659 176.094 0.109 0.000 1.053 295 V CA 2.236 64.532 62.300 -0.007 0.000 1.027 295 V CB -1.036 30.711 31.823 -0.126 0.000 0.646 295 V HN 0.650 nan 8.190 nan 0.000 0.447 296 H N 0.536 119.623 119.070 0.028 0.000 2.319 296 H HA -0.116 4.439 4.556 -0.000 0.000 0.299 296 H C 2.461 177.813 175.328 0.040 0.000 1.092 296 H CA 1.676 57.718 56.048 -0.009 0.000 1.302 296 H CB -1.051 28.674 29.762 -0.061 0.000 1.373 296 H HN 0.463 nan 8.280 nan 0.000 0.497 297 G N 0.167 109.046 108.800 0.131 0.000 2.505 297 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 297 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 297 G C 2.064 176.982 174.900 0.029 0.000 1.145 297 G CA 1.489 46.613 45.100 0.040 0.000 0.761 297 G HN 0.381 nan 8.290 nan 0.000 0.571 298 S N 0.429 116.163 115.700 0.056 0.000 2.345 298 S HA -0.028 4.442 4.470 -0.000 0.000 0.220 298 S C 1.989 176.612 174.600 0.037 0.000 1.031 298 S CA 1.016 59.219 58.200 0.006 0.000 0.996 298 S CB -0.448 62.729 63.200 -0.038 0.000 0.882 298 S HN 0.332 nan 8.310 nan 0.000 0.445 299 F N 1.466 121.422 119.950 0.010 0.000 2.154 299 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 299 F C 2.306 178.190 175.800 0.140 0.000 1.087 299 F CA 0.957 58.995 58.000 0.063 0.000 1.274 299 F CB -0.504 38.524 39.000 0.047 0.000 1.009 299 F HN 0.025 nan 8.300 nan 0.000 0.485 300 V N -0.662 119.390 119.914 0.230 0.000 2.283 300 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 300 V C 2.511 178.750 176.094 0.241 0.000 1.039 300 V CA 1.417 63.844 62.300 0.212 0.000 1.016 300 V CB -0.471 31.368 31.823 0.026 0.000 0.650 300 V HN 0.116 nan 8.190 nan 0.000 0.449 301 K N 0.329 120.757 120.400 0.047 0.000 2.020 301 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 301 K C 2.112 178.766 176.600 0.090 0.000 1.050 301 K CA 1.690 57.960 56.287 -0.029 0.000 0.929 301 K CB -0.484 31.952 32.500 -0.107 0.000 0.714 301 K HN 0.462 nan 8.250 nan 0.000 0.443 302 E N -0.730 119.507 120.200 0.061 0.000 2.268 302 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 302 E C 0.823 177.475 176.600 0.087 0.000 0.995 302 E CA 0.917 57.341 56.400 0.040 0.000 0.836 302 E CB -0.154 29.520 29.700 -0.043 0.000 0.763 302 E HN 0.526 nan 8.360 nan 0.000 0.491 303 G N 1.110 110.021 108.800 0.187 0.000 2.289 303 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 303 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 303 G C 0.266 175.195 174.900 0.048 0.000 1.089 303 G CA 0.201 45.383 45.100 0.136 0.000 0.939 303 G HN 0.304 nan 8.290 nan 0.000 0.499 304 C N 0.971 120.393 119.300 0.203 0.000 2.361 304 C HA 0.663 5.123 4.460 -0.000 0.000 0.336 304 C C 0.236 175.427 174.990 0.336 0.000 1.406 304 C CA -0.358 58.762 59.018 0.170 0.000 1.763 304 C CB -2.251 25.525 27.740 0.059 0.000 2.761 304 C HN 0.719 nan 8.230 nan 0.000 0.566 305 F N -1.397 118.573 119.950 0.032 0.000 2.631 305 F HA 0.689 5.216 4.527 -0.000 0.000 0.308 305 F C 0.048 175.717 175.800 -0.218 0.000 1.097 305 F CA -0.993 56.959 58.000 -0.081 0.000 0.952 305 F CB 1.167 40.129 39.000 -0.063 0.000 1.307 305 F HN -0.252 nan 8.300 nan 0.000 0.450 306 Q N 0.193 119.759 119.800 -0.390 0.000 2.316 306 Q HA 0.335 4.675 4.340 -0.000 0.000 0.235 306 Q C -0.790 175.062 176.000 -0.247 0.000 0.863 306 Q CA 0.380 55.858 55.803 -0.541 0.000 0.939 306 Q CB 0.992 29.064 28.738 -1.111 0.000 1.108 306 Q HN 0.784 nan 8.270 nan 0.000 0.522 307 E N -0.086 120.085 120.200 -0.048 0.000 2.321 307 E HA 0.419 4.769 4.350 -0.000 0.000 0.281 307 E C -1.640 174.955 176.600 -0.010 0.000 0.910 307 E CA -0.669 55.755 56.400 0.040 0.000 0.770 307 E CB 1.640 31.412 29.700 0.121 0.000 1.225 307 E HN 0.011 nan 8.360 nan 0.000 0.417 308 I N 5.277 125.771 120.570 -0.127 0.000 2.389 308 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 308 I C -1.418 174.403 176.117 -0.495 0.000 0.999 308 I CA -0.474 60.560 61.300 -0.444 0.000 1.129 308 I CB 1.131 38.776 38.000 -0.590 0.000 1.288 308 I HN 0.520 nan 8.210 nan 0.000 0.444 309 I N 8.589 128.819 120.570 -0.566 0.000 2.466 309 I HA 0.311 4.481 4.170 -0.000 0.000 0.279 309 I C -1.251 174.627 176.117 -0.398 0.000 1.033 309 I CA -0.405 60.621 61.300 -0.457 0.000 1.123 309 I CB 0.615 38.388 38.000 -0.379 0.000 1.237 309 I HN 0.297 nan 8.210 nan 0.000 0.460 310 F N 5.153 124.865 119.950 -0.397 0.000 2.443 310 F HA 0.462 4.989 4.527 -0.000 0.000 0.335 310 F C -0.265 175.126 175.800 -0.681 0.000 1.104 310 F CA -1.187 56.498 58.000 -0.525 0.000 1.013 310 F CB 0.962 39.549 39.000 -0.688 0.000 1.136 310 F HN 0.198 nan 8.300 nan 0.000 0.470 311 Y N 2.651 122.785 120.300 -0.277 0.000 2.331 311 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 311 Y C -0.754 174.949 175.900 -0.329 0.000 0.976 311 Y CA -0.654 57.323 58.100 -0.206 0.000 1.137 311 Y CB 0.999 39.424 38.460 -0.058 0.000 1.172 311 Y HN 0.293 nan 8.280 nan 0.000 0.478 312 F N 2.266 122.325 119.950 0.182 0.000 2.427 312 F HA 0.701 5.228 4.527 -0.000 0.000 0.346 312 F C 0.330 176.190 175.800 0.099 0.000 1.120 312 F CA -1.203 56.860 58.000 0.105 0.000 1.033 312 F CB 1.254 40.292 39.000 0.064 0.000 1.126 312 F HN 0.501 nan 8.300 nan 0.000 0.462 313 A N 4.691 127.681 122.820 0.283 0.000 2.295 313 A HA 0.697 5.017 4.320 -0.000 0.000 0.318 313 A C -2.407 175.258 177.584 0.135 0.000 1.134 313 A CA -1.739 50.404 52.037 0.177 0.000 0.827 313 A CB 0.413 19.495 19.000 0.138 0.000 1.136 313 A HN 0.486 nan 8.150 nan 0.000 0.493 314 P HA 0.217 nan 4.420 nan 0.000 0.230 314 P C -0.979 176.348 177.300 0.044 0.000 1.791 314 P CA 0.434 63.568 63.100 0.057 0.000 1.020 314 P CB -0.554 31.173 31.700 0.045 0.000 1.977 315 K N 1.420 121.849 120.400 0.049 0.000 2.551 315 K HA 0.555 4.875 4.320 -0.000 0.000 0.269 315 K C -0.897 175.722 176.600 0.031 0.000 0.949 315 K CA -0.883 55.428 56.287 0.040 0.000 0.849 315 K CB 2.238 34.772 32.500 0.057 0.000 1.411 315 K HN 0.103 nan 8.250 nan 0.000 0.432 316 L N 3.197 124.432 121.223 0.021 0.000 2.349 316 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 316 L C -0.791 176.091 176.870 0.019 0.000 0.996 316 L CA -0.757 54.090 54.840 0.012 0.000 0.825 316 L CB 1.284 43.343 42.059 -0.001 0.000 1.243 316 L HN 0.447 nan 8.230 nan 0.000 0.412 317 I N 2.481 123.064 120.570 0.021 0.000 2.355 317 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 317 I C 0.975 177.099 176.117 0.012 0.000 0.999 317 I CA -0.199 61.116 61.300 0.025 0.000 1.163 317 I CB 1.705 39.724 38.000 0.032 0.000 1.316 317 I HN 0.686 nan 8.210 nan 0.000 0.454 318 G N 3.937 112.743 108.800 0.011 0.000 2.873 318 G HA2 0.588 4.548 3.960 -0.000 0.000 0.170 318 G HA3 0.588 4.548 3.960 -0.000 0.000 0.170 318 G C 0.221 175.120 174.900 -0.001 0.000 1.608 318 G CA -0.036 45.064 45.100 0.001 0.000 1.084 318 G HN 1.028 nan 8.290 nan 0.000 0.563 319 G N -3.041 105.755 108.800 -0.007 0.000 3.190 319 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 319 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 319 G C 0.389 175.250 174.900 -0.064 0.000 1.033 319 G CA 0.251 45.344 45.100 -0.012 0.000 0.797 319 G HN 0.849 nan 8.290 nan 0.000 0.567 320 T N 1.642 116.111 114.554 -0.141 0.000 3.014 320 T HA 0.045 4.395 4.350 -0.000 0.000 0.263 320 T C 1.530 175.977 174.700 -0.421 0.000 1.078 320 T CA 1.495 63.421 62.100 -0.290 0.000 1.135 320 T CB -0.094 68.537 68.868 -0.394 0.000 0.895 320 T HN 0.669 nan 8.240 nan 0.000 0.480 321 H N 0.483 119.552 119.070 -0.003 0.000 2.520 321 H HA 0.561 5.117 4.556 -0.000 0.000 0.284 321 H C 0.701 176.026 175.328 -0.005 0.000 1.037 321 H CA -0.430 55.616 56.048 -0.004 0.000 1.168 321 H CB -0.083 29.676 29.762 -0.004 0.000 1.497 321 H HN 0.256 nan 8.280 nan 0.000 0.547 322 A N 3.300 126.141 122.820 0.035 0.000 2.366 322 A HA 0.318 4.638 4.320 -0.000 0.000 0.272 322 A C -2.078 175.513 177.584 0.010 0.000 1.135 322 A CA -1.290 50.763 52.037 0.026 0.000 0.804 322 A CB 0.338 19.345 19.000 0.011 0.000 1.064 322 A HN 0.005 nan 8.150 nan 0.000 0.499 323 P HA 0.203 nan 4.420 nan 0.000 0.281 323 P C -0.255 177.038 177.300 -0.012 0.000 1.252 323 P CA 0.033 63.133 63.100 0.000 0.000 0.778 323 P CB 1.187 32.886 31.700 -0.001 0.000 0.895 324 S N 2.244 117.933 115.700 -0.018 0.000 2.669 324 S HA 0.228 4.698 4.470 -0.000 0.000 0.270 324 S C 1.839 176.412 174.600 -0.045 0.000 1.225 324 S CA -0.697 57.485 58.200 -0.030 0.000 0.991 324 S CB 0.352 63.536 63.200 -0.026 0.000 0.987 324 S HN 0.379 nan 8.310 nan 0.000 0.552 325 L N 0.522 121.690 121.223 -0.092 0.000 1.990 325 L HA -0.075 4.265 4.340 -0.000 0.000 0.213 325 L C 0.216 177.060 176.870 -0.042 0.000 1.072 325 L CA 1.156 55.900 54.840 -0.159 0.000 0.755 325 L CB -0.179 41.619 42.059 -0.435 0.000 0.889 325 L HN 0.467 nan 8.230 nan 0.000 0.432 326 I N -0.723 119.837 120.570 -0.017 0.000 2.382 326 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 326 I C 0.413 176.535 176.117 0.008 0.000 1.002 326 I CA -0.099 61.221 61.300 0.033 0.000 1.135 326 I CB 1.052 39.080 38.000 0.046 0.000 1.288 326 I HN 0.112 nan 8.210 nan 0.000 0.448 327 S N 4.547 120.251 115.700 0.006 0.000 2.638 327 S HA 0.945 5.415 4.470 -0.000 0.000 0.256 327 S C 0.588 175.172 174.600 -0.027 0.000 1.089 327 S CA 0.063 58.256 58.200 -0.012 0.000 1.020 327 S CB 1.150 64.343 63.200 -0.011 0.000 1.252 327 S HN 1.273 nan 8.310 nan 0.000 0.542 328 G N 0.473 109.256 108.800 -0.030 0.000 2.584 328 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.229 328 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.229 328 G C 0.266 175.129 174.900 -0.061 0.000 1.320 328 G CA 0.293 45.367 45.100 -0.044 0.000 0.891 328 G HN 0.723 nan 8.290 nan 0.000 0.573 329 E N 0.545 120.694 120.200 -0.086 0.000 2.051 329 E HA 0.283 4.633 4.350 -0.000 0.000 0.189 329 E C 1.702 178.218 176.600 -0.141 0.000 0.979 329 E CA 0.981 57.324 56.400 -0.095 0.000 0.803 329 E CB -0.264 29.380 29.700 -0.093 0.000 0.761 329 E HN 2.021 nan 8.360 nan 0.000 0.451 330 G N 0.891 109.535 108.800 -0.260 0.000 2.796 330 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.226 330 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.226 330 G C -0.454 174.181 174.900 -0.441 0.000 1.381 330 G CA -0.277 44.577 45.100 -0.409 0.000 0.867 330 G HN 0.157 nan 8.290 nan 0.000 0.552 331 F N 0.236 120.201 119.950 0.024 0.000 2.377 331 F HA 0.505 5.031 4.527 -0.000 0.000 0.328 331 F C 1.822 177.631 175.800 0.015 0.000 1.094 331 F CA -0.573 57.440 58.000 0.020 0.000 1.093 331 F CB 1.289 40.303 39.000 0.023 0.000 1.214 331 F HN 0.393 nan 8.300 nan 0.000 0.518 332 Q N 0.339 120.263 119.800 0.208 0.000 2.304 332 Q HA 0.146 4.486 4.340 -0.000 0.000 0.204 332 Q C -0.052 176.005 176.000 0.095 0.000 0.936 332 Q CA 0.607 56.478 55.803 0.113 0.000 0.878 332 Q CB 0.385 29.171 28.738 0.079 0.000 0.983 332 Q HN 0.569 nan 8.270 nan 0.000 0.516 333 S N 0.927 116.683 115.700 0.095 0.000 2.503 333 S HA 0.306 4.776 4.470 -0.000 0.000 0.301 333 S C 0.915 175.535 174.600 0.032 0.000 1.087 333 S CA -0.519 57.712 58.200 0.052 0.000 1.042 333 S CB 1.403 64.622 63.200 0.032 0.000 1.043 333 S HN 0.100 nan 8.310 nan 0.000 0.489 334 M N 2.284 121.894 119.600 0.018 0.000 2.435 334 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 334 M C 1.911 178.188 176.300 -0.039 0.000 1.065 334 M CA 1.344 56.640 55.300 -0.005 0.000 1.076 334 M CB -1.191 31.410 32.600 0.000 0.000 1.403 334 M HN 0.780 nan 8.290 nan 0.000 0.454 335 K N -0.882 119.499 120.400 -0.032 0.000 2.365 335 K HA -0.073 4.247 4.320 -0.000 0.000 0.197 335 K C 0.532 177.084 176.600 -0.081 0.000 1.042 335 K CA 1.063 57.323 56.287 -0.046 0.000 0.987 335 K CB 0.099 32.584 32.500 -0.025 0.000 0.779 335 K HN 0.184 nan 8.250 nan 0.000 0.484 336 D N 1.442 121.783 120.400 -0.098 0.000 2.379 336 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 336 D C 0.182 176.187 176.300 -0.491 0.000 1.065 336 D CA 0.092 53.989 54.000 -0.171 0.000 0.848 336 D CB 0.879 41.662 40.800 -0.028 0.000 0.949 336 D HN 0.113 nan 8.370 nan 0.000 0.509 337 V N 2.650 122.291 119.914 -0.455 0.000 2.415 337 V HA 0.218 4.338 4.120 -0.000 0.000 0.267 337 V C -2.412 173.399 176.094 -0.471 0.000 1.042 337 V CA -1.353 60.528 62.300 -0.699 0.000 1.000 337 V CB 0.652 32.327 31.823 -0.247 0.000 1.015 337 V HN -0.196 nan 8.190 nan 0.000 0.478 338 P HA 0.190 nan 4.420 nan 0.000 0.268 338 P C -0.704 176.507 177.300 -0.149 0.000 1.208 338 P CA -0.215 62.733 63.100 -0.253 0.000 0.777 338 P CB 0.513 32.109 31.700 -0.174 0.000 0.875 339 L N 2.960 124.118 121.223 -0.109 0.000 2.325 339 L HA 0.378 4.718 4.340 -0.000 0.000 0.279 339 L C -0.615 176.205 176.870 -0.083 0.000 1.054 339 L CA -0.007 54.779 54.840 -0.089 0.000 0.804 339 L CB 0.299 42.312 42.059 -0.077 0.000 1.200 339 L HN 0.236 nan 8.230 nan 0.000 0.436 340 L N 2.696 123.854 121.223 -0.108 0.000 2.343 340 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 340 L C -0.761 176.015 176.870 -0.158 0.000 1.050 340 L CA -0.933 53.832 54.840 -0.125 0.000 0.956 340 L CB 1.327 43.291 42.059 -0.158 0.000 1.576 340 L HN 0.635 nan 8.230 nan 0.000 0.521 341 Q N 0.377 120.075 119.800 -0.170 0.000 2.275 341 Q HA 0.332 4.672 4.340 -0.000 0.000 0.258 341 Q C -1.810 174.132 176.000 -0.097 0.000 0.960 341 Q CA -0.573 55.163 55.803 -0.113 0.000 0.801 341 Q CB 1.612 30.328 28.738 -0.037 0.000 1.302 341 Q HN 0.329 nan 8.270 nan 0.000 0.433 342 F N 2.452 122.411 119.950 0.015 0.000 2.571 342 F HA 0.061 4.588 4.527 -0.000 0.000 0.384 342 F C 1.450 177.258 175.800 0.012 0.000 1.058 342 F CA 0.888 58.896 58.000 0.013 0.000 1.200 342 F CB 1.221 40.233 39.000 0.021 0.000 1.077 342 F HN 0.646 nan 8.300 nan 0.000 0.558 343 T N 1.050 115.734 114.554 0.217 0.000 3.015 343 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 343 T C -0.455 174.313 174.700 0.113 0.000 1.057 343 T CA 0.503 62.681 62.100 0.129 0.000 1.066 343 T CB -0.114 68.809 68.868 0.091 0.000 0.959 343 T HN 0.645 nan 8.240 nan 0.000 0.488 344 D N -0.556 119.918 120.400 0.123 0.000 2.685 344 D HA 0.351 4.991 4.640 -0.000 0.000 0.236 344 D C -1.940 174.378 176.300 0.029 0.000 1.233 344 D CA -0.553 53.486 54.000 0.066 0.000 0.760 344 D CB 1.089 41.924 40.800 0.058 0.000 1.410 344 D HN 0.021 nan 8.370 nan 0.000 0.439 345 I N 2.237 122.802 120.570 -0.007 0.000 2.503 345 I HA 0.365 4.535 4.170 -0.000 0.000 0.282 345 I C -0.743 175.366 176.117 -0.014 0.000 1.059 345 I CA -0.408 60.866 61.300 -0.043 0.000 1.081 345 I CB 2.136 40.080 38.000 -0.093 0.000 1.210 345 I HN 0.183 nan 8.210 nan 0.000 0.450 346 T N 4.565 119.118 114.554 -0.002 0.000 2.861 346 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 346 T C -0.551 174.174 174.700 0.042 0.000 1.003 346 T CA -0.599 61.514 62.100 0.022 0.000 0.977 346 T CB 2.262 71.152 68.868 0.037 0.000 0.996 346 T HN 0.426 nan 8.240 nan 0.000 0.448 347 Q N 1.933 121.761 119.800 0.046 0.000 2.256 347 Q HA 0.479 4.819 4.340 -0.000 0.000 0.254 347 Q C -1.175 174.872 176.000 0.078 0.000 0.916 347 Q CA -0.537 55.304 55.803 0.062 0.000 0.932 347 Q CB 0.915 29.680 28.738 0.045 0.000 1.207 347 Q HN 0.439 nan 8.270 nan 0.000 0.426 348 I N 2.803 123.437 120.570 0.107 0.000 2.439 348 I HA 0.330 4.500 4.170 -0.000 0.000 0.283 348 I C 0.640 176.812 176.117 0.092 0.000 1.023 348 I CA 0.181 61.547 61.300 0.109 0.000 1.100 348 I CB 1.442 39.542 38.000 0.166 0.000 1.238 348 I HN 0.858 nan 8.210 nan 0.000 0.445 349 G N 6.163 115.001 108.800 0.063 0.000 2.574 349 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.286 349 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.286 349 G C 0.933 175.865 174.900 0.054 0.000 1.212 349 G CA 0.471 45.601 45.100 0.051 0.000 0.979 349 G HN 0.745 nan 8.290 nan 0.000 0.557 350 R N 1.241 121.774 120.500 0.054 0.000 2.297 350 R HA 0.167 4.507 4.340 -0.000 0.000 0.197 350 R C -0.277 176.069 176.300 0.077 0.000 0.943 350 R CA 0.996 57.128 56.100 0.054 0.000 1.038 350 R CB -0.082 30.242 30.300 0.041 0.000 0.957 350 R HN 0.496 nan 8.270 nan 0.000 0.484 351 D N 1.374 121.835 120.400 0.102 0.000 2.388 351 D HA 0.407 5.047 4.640 -0.000 0.000 0.254 351 D C -0.049 176.343 176.300 0.153 0.000 1.111 351 D CA -0.353 53.734 54.000 0.145 0.000 0.993 351 D CB 1.454 42.363 40.800 0.181 0.000 1.118 351 D HN 0.016 nan 8.370 nan 0.000 0.502 352 I N 0.866 121.545 120.570 0.183 0.000 2.468 352 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 352 I C 0.039 176.223 176.117 0.112 0.000 1.039 352 I CA -0.743 60.643 61.300 0.142 0.000 1.074 352 I CB 1.719 39.796 38.000 0.129 0.000 1.228 352 I HN -0.071 nan 8.210 nan 0.000 0.436 353 K N 7.605 128.018 120.400 0.022 0.000 2.258 353 K HA 0.541 4.861 4.320 -0.000 0.000 0.284 353 K C -1.247 175.273 176.600 -0.132 0.000 1.051 353 K CA -0.401 55.762 56.287 -0.207 0.000 0.923 353 K CB 0.906 33.230 32.500 -0.295 0.000 1.046 353 K HN 0.584 nan 8.250 nan 0.000 0.474 354 L N 3.676 124.814 121.223 -0.141 0.000 2.325 354 L HA 0.287 4.627 4.340 -0.000 0.000 0.281 354 L C 0.110 176.965 176.870 -0.026 0.000 1.004 354 L CA -0.721 54.118 54.840 -0.001 0.000 0.823 354 L CB 1.850 44.020 42.059 0.184 0.000 1.236 354 L HN 0.634 nan 8.230 nan 0.000 0.415 355 T N 1.911 116.486 114.554 0.036 0.000 2.829 355 T HA 0.868 5.218 4.350 -0.000 0.000 0.280 355 T C -0.669 174.089 174.700 0.097 0.000 0.999 355 T CA -0.315 61.781 62.100 -0.008 0.000 0.983 355 T CB 1.733 70.591 68.868 -0.017 0.000 0.968 355 T HN 0.740 nan 8.240 nan 0.000 0.446 356 A N 3.906 126.719 122.820 -0.011 0.000 2.566 356 A HA 0.885 5.204 4.320 -0.000 0.000 0.292 356 A C -1.088 176.470 177.584 -0.043 0.000 1.112 356 A CA -0.986 51.029 52.037 -0.036 0.000 0.707 356 A CB 1.617 20.483 19.000 -0.224 0.000 1.302 356 A HN 0.845 nan 8.150 nan 0.000 0.409 357 K N 0.781 121.158 120.400 -0.038 0.000 2.444 357 K HA 0.627 4.946 4.320 -0.000 0.000 0.252 357 K C -2.848 173.719 176.600 -0.055 0.000 0.993 357 K CA -2.040 54.234 56.287 -0.022 0.000 0.847 357 K CB 2.317 34.810 32.500 -0.012 0.000 1.340 357 K HN 0.527 nan 8.250 nan 0.000 0.446 358 P HA -0.083 nan 4.420 nan 0.000 0.270 358 P C -0.267 176.972 177.300 -0.102 0.000 1.223 358 P CA 0.438 63.449 63.100 -0.148 0.000 0.785 358 P CB 0.199 31.709 31.700 -0.316 0.000 0.923 359 T N 0.000 114.498 114.554 -0.093 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 359 T CA 0.000 62.058 62.100 -0.070 0.000 1.349 359 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658