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_C 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 0.000 176.205 176.300 -0.159 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.167 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 E N 1.865 122.068 120.200 0.004 0.000 2.086 2 E HA -0.233 4.117 4.350 0.000 0.000 0.205 2 E C 1.511 178.104 176.600 -0.011 0.000 1.027 2 E CA 2.412 58.849 56.400 0.061 0.000 0.830 2 E CB -0.342 29.410 29.700 0.086 0.000 0.751 2 E HN 0.805 nan 8.360 nan 0.000 0.456 3 E N -0.297 119.886 120.200 -0.028 0.000 2.285 3 E HA -0.153 4.197 4.350 0.000 0.000 0.194 3 E C 2.087 178.607 176.600 -0.133 0.000 0.997 3 E CA 0.423 56.798 56.400 -0.041 0.000 0.845 3 E CB -0.524 29.175 29.700 -0.001 0.000 0.782 3 E HN 0.256 nan 8.360 nan 0.000 0.491 4 Y N 1.254 121.357 120.300 -0.328 0.000 2.145 4 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 4 Y C 1.495 177.133 175.900 -0.437 0.000 1.145 4 Y CA 1.570 59.428 58.100 -0.403 0.000 1.148 4 Y CB -0.390 37.736 38.460 -0.557 0.000 0.981 4 Y HN -0.040 nan 8.280 nan 0.000 0.507 5 Y N -0.982 118.975 120.300 -0.571 0.000 2.145 5 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 5 Y C 2.604 178.131 175.900 -0.621 0.000 1.145 5 Y CA 1.733 59.340 58.100 -0.821 0.000 1.148 5 Y CB -1.089 36.452 38.460 -1.532 0.000 0.981 5 Y HN 0.243 nan 8.280 nan 0.000 0.507 6 M N 0.559 119.975 119.600 -0.306 0.000 2.213 6 M HA -0.142 4.338 4.480 0.000 0.000 0.263 6 M C 1.987 178.226 176.300 -0.102 0.000 1.062 6 M CA 1.608 56.874 55.300 -0.055 0.000 1.105 6 M CB -0.248 32.399 32.600 0.078 0.000 1.385 6 M HN 0.011 nan 8.290 nan 0.000 0.417 7 K N 0.052 120.332 120.400 -0.201 0.000 2.025 7 K HA -0.098 4.222 4.320 0.000 0.000 0.207 7 K C 1.776 178.248 176.600 -0.213 0.000 1.049 7 K CA 1.486 57.661 56.287 -0.186 0.000 0.933 7 K CB -0.968 31.405 32.500 -0.212 0.000 0.714 7 K HN 0.366 nan 8.250 nan 0.000 0.438 8 L N 0.605 121.616 121.223 -0.354 0.000 2.079 8 L HA -0.049 4.291 4.340 0.000 0.000 0.210 8 L C 2.057 178.843 176.870 -0.139 0.000 1.081 8 L CA 2.268 56.937 54.840 -0.284 0.000 0.752 8 L CB -1.117 40.713 42.059 -0.382 0.000 0.896 8 L HN 0.234 nan 8.230 nan 0.000 0.433 9 A N -0.241 122.516 122.820 -0.104 0.000 1.858 9 A HA -0.183 4.137 4.320 0.000 0.000 0.216 9 A C 2.258 179.829 177.584 -0.021 0.000 1.190 9 A CA 2.077 54.099 52.037 -0.024 0.000 0.617 9 A CB -1.051 17.967 19.000 0.030 0.000 0.827 9 A HN 0.508 nan 8.150 nan 0.000 0.443 10 L N -0.388 120.817 121.223 -0.030 0.000 2.081 10 L HA -0.239 4.101 4.340 0.000 0.000 0.212 10 L C 2.097 178.948 176.870 -0.031 0.000 1.080 10 L CA 1.534 56.361 54.840 -0.021 0.000 0.754 10 L CB -0.662 41.383 42.059 -0.022 0.000 0.893 10 L HN 0.333 nan 8.230 nan 0.000 0.433 11 D N -0.335 120.034 120.400 -0.052 0.000 2.117 11 D HA -0.124 4.516 4.640 0.000 0.000 0.198 11 D C 2.235 178.514 176.300 -0.036 0.000 0.982 11 D CA 0.950 54.921 54.000 -0.048 0.000 0.828 11 D CB 0.014 40.773 40.800 -0.068 0.000 0.967 11 D HN 0.102 nan 8.370 nan 0.000 0.464 12 L N 1.051 122.255 121.223 -0.032 0.000 2.046 12 L HA -0.057 4.283 4.340 0.000 0.000 0.208 12 L C 2.480 179.346 176.870 -0.007 0.000 1.077 12 L CA 1.074 55.903 54.840 -0.018 0.000 0.747 12 L CB -1.525 40.531 42.059 -0.005 0.000 0.896 12 L HN -0.070 nan 8.230 nan 0.000 0.432 13 A N -0.663 122.156 122.820 -0.002 0.000 1.908 13 A HA -0.246 4.074 4.320 0.000 0.000 0.218 13 A C 2.329 179.909 177.584 -0.007 0.000 1.181 13 A CA 1.743 53.783 52.037 0.005 0.000 0.627 13 A CB -0.446 18.556 19.000 0.003 0.000 0.818 13 A HN 0.243 nan 8.150 nan 0.000 0.445 14 K N -0.114 120.276 120.400 -0.017 0.000 2.360 14 K HA -0.114 4.206 4.320 0.000 0.000 0.201 14 K C 1.925 178.510 176.600 -0.026 0.000 1.046 14 K CA 1.164 57.437 56.287 -0.023 0.000 0.940 14 K CB -0.181 32.303 32.500 -0.026 0.000 0.748 14 K HN 0.471 nan 8.250 nan 0.000 0.465 15 Q N -1.228 118.558 119.800 -0.024 0.000 2.224 15 Q HA 0.007 4.347 4.340 0.000 0.000 0.203 15 Q C 1.749 177.730 176.000 -0.031 0.000 0.970 15 Q CA 1.519 57.304 55.803 -0.029 0.000 0.865 15 Q CB -0.382 28.337 28.738 -0.031 0.000 0.922 15 Q HN 0.392 nan 8.270 nan 0.000 0.445 16 G N 0.496 109.283 108.800 -0.023 0.000 3.141 16 G HA2 -0.036 3.924 3.960 0.000 0.000 0.218 16 G HA3 -0.036 3.924 3.960 0.000 0.000 0.218 16 G C 0.147 175.031 174.900 -0.028 0.000 1.170 16 G CA -0.398 44.687 45.100 -0.026 0.000 0.769 16 G HN 0.254 nan 8.290 nan 0.000 0.546 17 E N 0.395 120.575 120.200 -0.034 0.000 2.558 17 E HA 0.282 4.632 4.350 0.000 0.000 0.255 17 E C 1.530 178.098 176.600 -0.052 0.000 0.968 17 E CA 0.677 57.050 56.400 -0.045 0.000 0.939 17 E CB -0.044 29.626 29.700 -0.051 0.000 0.921 17 E HN 0.277 nan 8.360 nan 0.000 0.477 18 G N 3.966 112.731 108.800 -0.059 0.000 2.234 18 G HA2 -0.363 3.597 3.960 0.000 0.000 0.260 18 G HA3 -0.363 3.597 3.960 0.000 0.000 0.260 18 G C 0.722 175.592 174.900 -0.050 0.000 0.987 18 G CA 0.665 45.726 45.100 -0.064 0.000 0.625 18 G HN 0.646 nan 8.290 nan 0.000 0.532 19 Q N -0.124 119.654 119.800 -0.037 0.000 2.282 19 Q HA 0.210 4.550 4.340 0.000 0.000 0.206 19 Q C 2.099 178.099 176.000 0.001 0.000 0.878 19 Q CA 1.104 56.892 55.803 -0.025 0.000 0.944 19 Q CB 0.460 29.176 28.738 -0.036 0.000 1.100 19 Q HN 0.673 nan 8.270 nan 0.000 0.509 20 T N -3.199 111.363 114.554 0.014 0.000 3.105 20 T HA 0.187 4.537 4.350 0.000 0.000 0.253 20 T C 0.390 175.127 174.700 0.062 0.000 1.047 20 T CA -0.069 62.090 62.100 0.098 0.000 0.944 20 T CB 0.320 69.279 68.868 0.152 0.000 1.016 20 T HN 0.218 nan 8.240 nan 0.000 0.544 21 E N 1.176 121.339 120.200 -0.062 0.000 3.229 21 E HA -0.287 4.063 4.350 0.000 0.000 0.354 21 E C 0.863 177.371 176.600 -0.153 0.000 1.487 21 E CA 1.704 57.985 56.400 -0.198 0.000 1.617 21 E CB -1.569 27.801 29.700 -0.550 0.000 1.768 21 E HN 0.631 nan 8.360 nan 0.000 0.497 22 S N 0.959 116.536 115.700 -0.204 0.000 2.650 22 S HA 0.118 4.588 4.470 0.000 0.000 0.219 22 S C 0.335 174.918 174.600 -0.029 0.000 0.960 22 S CA 0.263 58.413 58.200 -0.083 0.000 0.925 22 S CB -0.390 62.765 63.200 -0.076 0.000 0.775 22 S HN 0.277 nan 8.310 nan 0.000 0.525 23 N N 3.004 121.689 118.700 -0.025 0.000 2.509 23 N HA 0.345 5.085 4.740 0.000 0.000 0.287 23 N C -2.830 172.478 175.510 -0.337 0.000 1.121 23 N CA -1.889 51.084 53.050 -0.129 0.000 0.977 23 N CB 1.088 39.626 38.487 0.085 0.000 1.167 23 N HN 0.174 nan 8.380 nan 0.000 0.476 24 P HA 0.103 nan 4.420 nan 0.000 0.275 24 P C -0.934 176.191 177.300 -0.293 0.000 1.228 24 P CA -0.358 62.343 63.100 -0.665 0.000 0.786 24 P CB 0.850 31.967 31.700 -0.973 0.000 0.927 25 L N 2.984 124.107 121.223 -0.168 0.000 2.349 25 L HA 0.298 4.638 4.340 0.000 0.000 0.275 25 L C 0.358 177.188 176.870 -0.067 0.000 1.115 25 L CA 0.061 54.865 54.840 -0.060 0.000 0.820 25 L CB 0.727 42.764 42.059 -0.037 0.000 1.135 25 L HN 0.176 nan 8.230 nan 0.000 0.445 26 V N 1.786 121.684 119.914 -0.025 0.000 2.888 26 V HA 0.869 4.989 4.120 0.000 0.000 0.309 26 V C 0.181 176.291 176.094 0.026 0.000 1.114 26 V CA -0.711 61.574 62.300 -0.027 0.000 0.940 26 V CB 1.755 33.521 31.823 -0.094 0.000 1.021 26 V HN 0.834 nan 8.190 nan 0.000 0.426 27 G N 1.406 110.224 108.800 0.031 0.000 2.600 27 G HA2 0.962 4.922 3.960 0.000 0.000 0.303 27 G HA3 0.962 4.922 3.960 0.000 0.000 0.303 27 G C -1.037 173.904 174.900 0.068 0.000 1.253 27 G CA -0.400 44.729 45.100 0.047 0.000 0.974 27 G HN 1.435 nan 8.290 nan 0.000 0.483 28 A N -0.703 122.165 122.820 0.080 0.000 2.555 28 A HA 0.645 4.965 4.320 0.000 0.000 0.297 28 A C -1.598 176.046 177.584 0.101 0.000 1.060 28 A CA -0.382 51.718 52.037 0.106 0.000 0.710 28 A CB 1.696 20.762 19.000 0.110 0.000 1.282 28 A HN 1.337 nan 8.150 nan 0.000 0.399 29 V N 2.317 122.311 119.914 0.133 0.000 2.525 29 V HA 0.492 4.612 4.120 0.000 0.000 0.299 29 V C -0.476 175.698 176.094 0.134 0.000 1.034 29 V CA -0.598 61.760 62.300 0.095 0.000 0.863 29 V CB 1.800 33.635 31.823 0.020 0.000 0.999 29 V HN 0.770 nan 8.190 nan 0.000 0.423 30 V N 5.809 125.768 119.914 0.075 0.000 2.370 30 V HA 0.451 4.571 4.120 0.000 0.000 0.279 30 V C -0.149 175.939 176.094 -0.010 0.000 1.029 30 V CA -0.479 61.860 62.300 0.065 0.000 0.870 30 V CB 1.734 33.598 31.823 0.068 0.000 0.984 30 V HN 0.599 nan 8.190 nan 0.000 0.451 31 V N 5.199 125.091 119.914 -0.036 0.000 2.378 31 V HA 0.485 4.605 4.120 0.000 0.000 0.288 31 V C -0.120 175.944 176.094 -0.050 0.000 1.016 31 V CA -0.801 61.410 62.300 -0.147 0.000 0.840 31 V CB 1.632 33.202 31.823 -0.422 0.000 0.994 31 V HN 0.844 nan 8.190 nan 0.000 0.431 32 K N 3.503 123.879 120.400 -0.041 0.000 2.274 32 K HA 0.437 4.757 4.320 0.000 0.000 0.262 32 K C -0.148 176.446 176.600 -0.010 0.000 0.961 32 K CA -0.242 56.043 56.287 -0.004 0.000 0.833 32 K CB 0.839 33.348 32.500 0.015 0.000 1.102 32 K HN 0.637 nan 8.250 nan 0.000 0.436 33 D N 4.049 124.459 120.400 0.017 0.000 2.755 33 D HA -0.196 4.444 4.640 0.000 0.000 0.227 33 D C 0.379 176.692 176.300 0.021 0.000 1.211 33 D CA 1.765 55.779 54.000 0.023 0.000 0.663 33 D CB -1.238 39.574 40.800 0.021 0.000 0.983 33 D HN 1.049 nan 8.370 nan 0.000 0.407 34 G N 0.454 109.275 108.800 0.035 0.000 2.305 34 G HA2 -0.316 3.644 3.960 0.000 0.000 0.287 34 G HA3 -0.316 3.644 3.960 0.000 0.000 0.287 34 G C 0.028 174.964 174.900 0.061 0.000 1.036 34 G CA 0.724 45.865 45.100 0.068 0.000 0.887 34 G HN 0.582 nan 8.290 nan 0.000 0.505 35 Q N -1.339 118.466 119.800 0.008 0.000 2.309 35 Q HA 0.503 4.843 4.340 0.000 0.000 0.273 35 Q C -0.082 175.897 176.000 -0.035 0.000 1.040 35 Q CA -1.009 54.795 55.803 0.002 0.000 0.834 35 Q CB 1.998 30.711 28.738 -0.042 0.000 1.345 35 Q HN 0.309 nan 8.270 nan 0.000 0.414 36 I N 2.383 122.963 120.570 0.016 0.000 2.505 36 I HA -0.031 4.139 4.170 0.000 0.000 0.287 36 I C 0.535 176.639 176.117 -0.020 0.000 1.104 36 I CA 0.260 61.563 61.300 0.005 0.000 1.387 36 I CB 0.555 38.604 38.000 0.082 0.000 1.404 36 I HN 0.515 nan 8.210 nan 0.000 0.528 37 V N 5.210 125.108 119.914 -0.027 0.000 3.548 37 V HA 0.351 4.471 4.120 0.000 0.000 0.279 37 V C 0.719 176.835 176.094 0.035 0.000 1.446 37 V CA 0.077 62.364 62.300 -0.020 0.000 1.023 37 V CB 0.573 32.365 31.823 -0.051 0.000 0.820 37 V HN 0.846 nan 8.190 nan 0.000 0.438 38 G N 0.254 109.078 108.800 0.041 0.000 2.706 38 G HA2 0.760 4.720 3.960 0.000 0.000 0.297 38 G HA3 0.760 4.720 3.960 0.000 0.000 0.297 38 G C -1.358 173.579 174.900 0.062 0.000 1.403 38 G CA -0.473 44.667 45.100 0.067 0.000 0.954 38 G HN 0.005 nan 8.290 nan 0.000 0.500 39 M N 0.637 120.279 119.600 0.070 0.000 2.322 39 M HA 0.591 5.071 4.480 0.000 0.000 0.285 39 M C -0.368 175.976 176.300 0.072 0.000 1.119 39 M CA -0.520 54.814 55.300 0.057 0.000 0.953 39 M CB 2.863 35.481 32.600 0.030 0.000 1.701 39 M HN 0.936 nan 8.290 nan 0.000 0.479 40 G N 1.322 110.174 108.800 0.086 0.000 2.698 40 G HA2 0.904 4.864 3.960 0.000 0.000 0.293 40 G HA3 0.904 4.864 3.960 0.000 0.000 0.293 40 G C -2.251 172.720 174.900 0.118 0.000 1.437 40 G CA -0.443 44.730 45.100 0.122 0.000 0.852 40 G HN 0.904 nan 8.290 nan 0.000 0.499 41 A N 0.257 123.159 122.820 0.137 0.000 2.532 41 A HA 0.802 5.122 4.320 0.000 0.000 0.290 41 A C -1.155 176.567 177.584 0.230 0.000 1.143 41 A CA -0.716 51.397 52.037 0.128 0.000 0.728 41 A CB 1.529 20.558 19.000 0.050 0.000 1.317 41 A HN 0.971 nan 8.150 nan 0.000 0.414 42 H N 2.169 121.285 119.070 0.077 0.000 2.690 42 H HA 0.357 4.913 4.556 0.000 0.000 0.289 42 H C -0.374 174.992 175.328 0.064 0.000 1.089 42 H CA -0.569 55.531 56.048 0.086 0.000 1.299 42 H CB 0.725 30.481 29.762 -0.009 0.000 1.405 42 H HN 0.423 nan 8.280 nan 0.000 0.463 43 L N 3.722 124.851 121.223 -0.157 0.000 2.354 43 L HA 0.221 4.561 4.340 0.000 0.000 0.212 43 L C 0.574 177.324 176.870 -0.199 0.000 1.091 43 L CA 0.974 55.729 54.840 -0.141 0.000 0.828 43 L CB -0.301 41.709 42.059 -0.082 0.000 0.973 43 L HN 0.498 nan 8.230 nan 0.000 0.461 44 K N -0.465 119.735 120.400 -0.334 0.000 2.468 44 K HA 0.233 4.553 4.320 0.000 0.000 0.252 44 K C -1.213 175.284 176.600 -0.171 0.000 0.932 44 K CA -0.969 55.208 56.287 -0.185 0.000 0.794 44 K CB 2.620 35.074 32.500 -0.077 0.000 1.241 44 K HN -0.267 nan 8.250 nan 0.000 0.428 45 Y N 1.281 121.531 120.300 -0.083 0.000 2.969 45 Y HA -0.073 4.477 4.550 0.000 0.000 0.339 45 Y C 1.234 177.180 175.900 0.076 0.000 1.272 45 Y CA 2.028 60.158 58.100 0.051 0.000 1.577 45 Y CB 0.086 38.570 38.460 0.040 0.000 1.234 45 Y HN 0.986 nan 8.280 nan 0.000 0.590 46 G N 3.991 112.493 108.800 -0.496 0.000 2.187 46 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 46 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 46 G C 0.133 174.951 174.900 -0.136 0.000 1.000 46 G CA 0.606 45.436 45.100 -0.451 0.000 0.718 46 G HN 0.688 nan 8.290 nan 0.000 0.519 47 E N -0.555 119.645 120.200 0.000 0.000 2.450 47 E HA 0.703 5.053 4.350 0.000 0.000 0.248 47 E C 0.828 177.472 176.600 0.073 0.000 0.930 47 E CA -0.752 55.643 56.400 -0.008 0.000 0.854 47 E CB 0.836 30.511 29.700 -0.042 0.000 1.355 47 E HN 0.726 nan 8.360 nan 0.000 0.402 48 A N 0.796 123.595 122.820 -0.035 0.000 2.624 48 A HA -0.086 4.234 4.320 0.000 0.000 0.231 48 A C -0.315 177.331 177.584 0.103 0.000 1.034 48 A CA 0.861 52.811 52.037 -0.144 0.000 0.754 48 A CB -0.429 18.268 19.000 -0.506 0.000 0.953 48 A HN 0.514 nan 8.150 nan 0.000 0.509 49 H N 0.672 119.711 119.070 -0.053 0.000 2.544 49 H HA 0.347 4.903 4.556 0.000 0.000 0.365 49 H C 1.638 176.981 175.328 0.025 0.000 1.268 49 H CA -0.289 55.790 56.048 0.051 0.000 1.400 49 H CB 1.130 30.881 29.762 -0.019 0.000 1.538 49 H HN 0.815 nan 8.280 nan 0.000 0.597 50 A N 1.764 124.700 122.820 0.193 0.000 1.883 50 A HA -0.236 4.084 4.320 0.000 0.000 0.217 50 A C 2.018 179.697 177.584 0.157 0.000 1.186 50 A CA 1.981 54.127 52.037 0.182 0.000 0.624 50 A CB -0.491 18.573 19.000 0.106 0.000 0.822 50 A HN 0.795 nan 8.150 nan 0.000 0.444 51 E N -0.359 119.915 120.200 0.123 0.000 2.106 51 E HA -0.080 4.270 4.350 0.000 0.000 0.192 51 E C 1.894 178.554 176.600 0.100 0.000 0.984 51 E CA 1.116 57.581 56.400 0.108 0.000 0.806 51 E CB -0.404 29.352 29.700 0.093 0.000 0.750 51 E HN 0.359 nan 8.360 nan 0.000 0.458 52 V N 0.627 120.581 119.914 0.067 0.000 2.343 52 V HA -0.294 3.826 4.120 0.000 0.000 0.247 52 V C 1.826 177.948 176.094 0.047 0.000 1.051 52 V CA 2.156 64.460 62.300 0.008 0.000 1.036 52 V CB -0.606 31.157 31.823 -0.100 0.000 0.654 52 V HN 0.367 nan 8.190 nan 0.000 0.451 53 H N -0.177 118.952 119.070 0.098 0.000 2.326 53 H HA -0.051 4.505 4.556 0.000 0.000 0.301 53 H C 2.318 177.717 175.328 0.117 0.000 1.081 53 H CA 1.355 57.455 56.048 0.087 0.000 1.334 53 H CB -0.135 29.665 29.762 0.064 0.000 1.385 53 H HN 0.452 nan 8.280 nan 0.000 0.504 54 A N 1.046 124.006 122.820 0.233 0.000 1.898 54 A HA -0.134 4.186 4.320 0.000 0.000 0.216 54 A C 2.195 179.866 177.584 0.144 0.000 1.181 54 A CA 1.191 53.326 52.037 0.164 0.000 0.620 54 A CB -0.342 18.736 19.000 0.131 0.000 0.819 54 A HN 0.258 nan 8.150 nan 0.000 0.442 55 I N -0.280 120.372 120.570 0.136 0.000 2.226 55 I HA -0.225 3.945 4.170 0.000 0.000 0.245 55 I C 2.368 178.554 176.117 0.115 0.000 1.100 55 I CA 1.783 63.148 61.300 0.107 0.000 1.374 55 I CB -1.464 36.589 38.000 0.088 0.000 1.057 55 I HN 0.570 nan 8.210 nan 0.000 0.413 56 H N 0.889 120.000 119.070 0.068 0.000 2.256 56 H HA -0.215 4.341 4.556 0.000 0.000 0.299 56 H C 2.339 177.708 175.328 0.067 0.000 1.071 56 H CA 2.197 58.282 56.048 0.062 0.000 1.280 56 H CB -0.243 29.565 29.762 0.076 0.000 1.370 56 H HN 0.172 nan 8.280 nan 0.000 0.490 57 M N 0.485 120.208 119.600 0.206 0.000 2.103 57 M HA -0.255 4.225 4.480 0.000 0.000 0.255 57 M C 2.533 178.864 176.300 0.052 0.000 1.074 57 M CA 2.364 57.741 55.300 0.128 0.000 1.090 57 M CB -0.297 32.392 32.600 0.148 0.000 1.325 57 M HN 0.407 nan 8.290 nan 0.000 0.403 58 A N -0.240 122.623 122.820 0.071 0.000 1.969 58 A HA 0.175 4.495 4.320 0.000 0.000 0.218 58 A C 1.753 179.378 177.584 0.069 0.000 1.169 58 A CA 1.573 53.668 52.037 0.097 0.000 0.635 58 A CB -1.459 17.598 19.000 0.095 0.000 0.810 58 A HN 0.799 nan 8.150 nan 0.000 0.445 59 G N -0.855 107.930 108.800 -0.026 0.000 2.672 59 G HA2 -0.190 3.770 3.960 0.000 0.000 0.324 59 G HA3 -0.190 3.770 3.960 0.000 0.000 0.324 59 G C 1.542 176.391 174.900 -0.085 0.000 1.286 59 G CA 2.023 47.069 45.100 -0.090 0.000 1.004 59 G HN 1.562 nan 8.290 nan 0.000 0.548 60 A N -1.464 121.254 122.820 -0.170 0.000 1.958 60 A HA -0.172 4.148 4.320 0.000 0.000 0.221 60 A C 2.010 179.477 177.584 -0.195 0.000 1.178 60 A CA 2.504 54.413 52.037 -0.213 0.000 0.642 60 A CB -0.821 17.992 19.000 -0.312 0.000 0.816 60 A HN 0.814 nan 8.150 nan 0.000 0.453 61 H N -0.493 118.570 119.070 -0.012 0.000 2.518 61 H HA 0.035 4.591 4.556 0.000 0.000 0.289 61 H C 2.420 177.749 175.328 0.001 0.000 1.051 61 H CA 0.979 57.025 56.048 -0.003 0.000 1.280 61 H CB -0.504 29.258 29.762 -0.001 0.000 1.380 61 H HN 0.575 nan 8.280 nan 0.000 0.566 62 A N 1.221 124.091 122.820 0.084 0.000 1.940 62 A HA -0.188 4.132 4.320 0.000 0.000 0.219 62 A C 1.414 179.023 177.584 0.041 0.000 1.176 62 A CA 0.607 52.679 52.037 0.058 0.000 0.631 62 A CB -0.444 18.578 19.000 0.036 0.000 0.814 62 A HN 0.462 nan 8.150 nan 0.000 0.446 63 E N -0.505 119.710 120.200 0.025 0.000 2.415 63 E HA 0.324 4.674 4.350 0.000 0.000 0.260 63 E C 0.979 177.596 176.600 0.028 0.000 1.016 63 E CA 0.495 56.905 56.400 0.017 0.000 0.924 63 E CB -0.223 29.478 29.700 0.002 0.000 0.961 63 E HN 0.761 nan 8.360 nan 0.000 0.459 64 G N 2.625 111.439 108.800 0.022 0.000 2.143 64 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 64 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 64 G C 0.160 175.081 174.900 0.034 0.000 0.991 64 G CA 0.178 45.292 45.100 0.024 0.000 0.689 64 G HN 0.796 nan 8.290 nan 0.000 0.522 65 A N -0.930 121.912 122.820 0.038 0.000 2.326 65 A HA 0.823 5.143 4.320 0.000 0.000 0.303 65 A C -0.061 177.548 177.584 0.043 0.000 1.164 65 A CA -0.220 51.844 52.037 0.045 0.000 0.929 65 A CB 0.967 19.998 19.000 0.053 0.000 1.363 65 A HN 0.167 nan 8.150 nan 0.000 0.498 66 D N -0.755 119.681 120.400 0.059 0.000 2.384 66 D HA 0.628 5.268 4.640 0.000 0.000 0.250 66 D C -0.995 175.351 176.300 0.077 0.000 1.029 66 D CA 0.090 54.138 54.000 0.079 0.000 0.990 66 D CB 2.015 42.917 40.800 0.171 0.000 1.175 66 D HN 0.434 nan 8.370 nan 0.000 0.532 67 I N 0.789 121.395 120.570 0.060 0.000 2.649 67 I HA 0.212 4.382 4.170 0.000 0.000 0.289 67 I C -1.736 174.447 176.117 0.110 0.000 1.222 67 I CA -0.707 60.661 61.300 0.113 0.000 1.046 67 I CB 1.086 39.133 38.000 0.078 0.000 1.272 67 I HN 0.180 nan 8.210 nan 0.000 0.425 68 Y N 6.456 126.841 120.300 0.141 0.000 2.335 68 Y HA 0.562 5.112 4.550 0.000 0.000 0.339 68 Y C -0.197 175.766 175.900 0.106 0.000 0.987 68 Y CA -0.725 57.473 58.100 0.163 0.000 1.140 68 Y CB 1.596 40.093 38.460 0.061 0.000 1.173 68 Y HN 0.151 nan 8.280 nan 0.000 0.486 69 V N 2.315 122.357 119.914 0.214 0.000 2.487 69 V HA 0.192 4.312 4.120 0.000 0.000 0.298 69 V C 0.729 176.893 176.094 0.116 0.000 1.028 69 V CA -0.766 61.614 62.300 0.133 0.000 0.860 69 V CB 1.656 33.530 31.823 0.084 0.000 0.991 69 V HN 0.908 nan 8.190 nan 0.000 0.427 70 T N 1.451 116.057 114.554 0.086 0.000 3.051 70 T HA 0.077 4.427 4.350 0.000 0.000 0.269 70 T C 0.390 175.121 174.700 0.050 0.000 1.127 70 T CA 0.826 62.966 62.100 0.067 0.000 1.107 70 T CB 0.161 69.055 68.868 0.042 0.000 0.898 70 T HN 0.319 nan 8.240 nan 0.000 0.517 71 L N 1.208 122.452 121.223 0.036 0.000 2.482 71 L HA 0.426 4.766 4.340 0.000 0.000 0.263 71 L C -0.689 176.193 176.870 0.018 0.000 0.957 71 L CA -0.526 54.329 54.840 0.025 0.000 0.836 71 L CB 2.147 44.205 42.059 -0.002 0.000 1.324 71 L HN 0.283 nan 8.230 nan 0.000 0.406 72 E N 5.667 125.882 120.200 0.024 0.000 2.820 72 E HA -0.000 4.350 4.350 0.000 0.000 0.251 72 E C -2.064 174.541 176.600 0.009 0.000 0.944 72 E CA -0.810 55.600 56.400 0.016 0.000 0.955 72 E CB 0.462 30.172 29.700 0.017 0.000 0.904 72 E HN 0.326 nan 8.360 nan 0.000 0.513 73 P HA -0.082 nan 4.420 nan 0.000 0.264 73 P C -0.347 176.973 177.300 0.033 0.000 1.183 73 P CA -0.272 62.843 63.100 0.024 0.000 0.763 73 P CB 0.196 31.911 31.700 0.026 0.000 0.807 74 C N 1.517 120.860 119.300 0.072 0.000 2.703 74 C HA 0.352 4.812 4.460 0.000 0.000 0.411 74 C C 1.182 176.225 174.990 0.088 0.000 1.290 74 C CA 0.373 59.456 59.018 0.109 0.000 2.054 74 C CB -0.536 27.335 27.740 0.219 0.000 2.732 74 C HN 0.635 nan 8.230 nan 0.000 0.650 75 S N -0.093 115.649 115.700 0.070 0.000 2.937 75 S HA 0.147 4.617 4.470 0.000 0.000 0.252 75 S C 0.171 174.657 174.600 -0.190 0.000 1.022 75 S CA -0.309 57.835 58.200 -0.094 0.000 1.079 75 S CB -0.698 62.432 63.200 -0.117 0.000 1.035 75 S HN 1.080 nan 8.310 nan 0.000 0.594 76 H N 0.434 119.393 119.070 -0.184 0.000 2.683 76 H HA 0.296 4.852 4.556 0.000 0.000 0.339 76 H C -1.103 174.136 175.328 -0.148 0.000 1.081 76 H CA -0.472 55.490 56.048 -0.144 0.000 1.432 76 H CB 0.143 29.887 29.762 -0.029 0.000 1.462 76 H HN 0.202 nan 8.280 nan 0.000 0.557 77 Y N 3.276 123.519 120.300 -0.095 0.000 2.960 77 Y HA 0.211 4.761 4.550 0.000 0.000 0.393 77 Y C 1.603 177.405 175.900 -0.162 0.000 1.118 77 Y CA 0.191 58.200 58.100 -0.153 0.000 1.850 77 Y CB -0.134 38.289 38.460 -0.061 0.000 1.827 77 Y HN 0.920 nan 8.280 nan 0.000 0.463 78 G N 0.787 109.470 108.800 -0.195 0.000 2.572 78 G HA2 -0.091 3.869 3.960 0.000 0.000 0.144 78 G HA3 -0.091 3.869 3.960 0.000 0.000 0.144 78 G C 1.002 175.881 174.900 -0.035 0.000 1.747 78 G CA -0.134 44.932 45.100 -0.057 0.000 1.007 78 G HN 0.168 nan 8.290 nan 0.000 0.452 79 K N 1.166 121.547 120.400 -0.031 0.000 2.469 79 K HA 0.201 4.522 4.320 0.000 0.000 0.201 79 K C 0.228 176.804 176.600 -0.040 0.000 1.028 79 K CA 0.350 56.624 56.287 -0.021 0.000 1.170 79 K CB -0.435 32.062 32.500 -0.005 0.000 0.874 79 K HN 0.642 nan 8.250 nan 0.000 0.507 80 T N -2.140 112.373 114.554 -0.068 0.000 2.770 80 T HA 0.247 4.597 4.350 0.000 0.000 0.323 80 T C -3.221 171.433 174.700 -0.076 0.000 1.683 80 T CA -1.503 60.558 62.100 -0.064 0.000 1.024 80 T CB 2.097 70.921 68.868 -0.074 0.000 1.557 80 T HN -0.177 nan 8.240 nan 0.000 0.494 81 P HA 0.282 nan 4.420 nan 0.000 0.270 81 P C -2.344 174.920 177.300 -0.059 0.000 1.242 81 P CA -0.820 62.274 63.100 -0.009 0.000 0.768 81 P CB -0.249 31.458 31.700 0.013 0.000 0.820 82 P HA -0.031 nan 4.420 nan 0.000 0.271 82 P C 0.803 178.095 177.300 -0.013 0.000 1.238 82 P CA -0.207 62.838 63.100 -0.092 0.000 0.794 82 P CB 0.634 32.250 31.700 -0.140 0.000 0.959 83 C N 0.759 120.088 119.300 0.048 0.000 2.403 83 C HA -0.137 4.323 4.460 0.000 0.000 0.279 83 C C 3.002 178.012 174.990 0.033 0.000 1.269 83 C CA 1.610 60.665 59.018 0.061 0.000 1.774 83 C CB -2.054 25.762 27.740 0.126 0.000 1.993 83 C HN 0.672 nan 8.230 nan 0.000 0.496 84 A N 0.146 122.975 122.820 0.016 0.000 1.877 84 A HA -0.246 4.074 4.320 0.000 0.000 0.216 84 A C 2.147 179.730 177.584 -0.002 0.000 1.186 84 A CA 1.980 54.014 52.037 -0.004 0.000 0.620 84 A CB -0.623 18.358 19.000 -0.032 0.000 0.822 84 A HN 0.701 nan 8.150 nan 0.000 0.443 85 E N -0.586 119.612 120.200 -0.004 0.000 2.047 85 E HA -0.148 4.202 4.350 0.000 0.000 0.191 85 E C 2.006 178.619 176.600 0.020 0.000 0.987 85 E CA 0.889 57.302 56.400 0.022 0.000 0.799 85 E CB -0.175 29.556 29.700 0.051 0.000 0.752 85 E HN 0.447 nan 8.360 nan 0.000 0.449 86 L N 1.550 122.782 121.223 0.016 0.000 2.043 86 L HA -0.232 4.108 4.340 0.000 0.000 0.212 86 L C 2.129 179.012 176.870 0.022 0.000 1.075 86 L CA 1.586 56.438 54.840 0.019 0.000 0.752 86 L CB -0.800 41.270 42.059 0.020 0.000 0.891 86 L HN 0.284 nan 8.230 nan 0.000 0.432 87 I N 0.154 120.736 120.570 0.021 0.000 2.127 87 I HA -0.348 3.822 4.170 0.000 0.000 0.241 87 I C 2.752 178.876 176.117 0.011 0.000 1.075 87 I CA 1.462 62.773 61.300 0.018 0.000 1.334 87 I CB -0.856 37.150 38.000 0.011 0.000 1.040 87 I HN 0.269 nan 8.210 nan 0.000 0.405 88 I N 1.147 121.722 120.570 0.008 0.000 2.091 88 I HA -0.359 3.811 4.170 0.000 0.000 0.239 88 I C 2.044 178.166 176.117 0.009 0.000 1.061 88 I CA 1.606 62.910 61.300 0.007 0.000 1.317 88 I CB -0.677 37.330 38.000 0.012 0.000 1.031 88 I HN 0.284 nan 8.210 nan 0.000 0.401 89 N N 0.613 119.321 118.700 0.013 0.000 2.513 89 N HA -0.116 4.624 4.740 0.000 0.000 0.187 89 N C 1.615 177.130 175.510 0.008 0.000 1.056 89 N CA 1.019 54.075 53.050 0.011 0.000 0.907 89 N CB -0.282 38.213 38.487 0.012 0.000 0.954 89 N HN 0.283 nan 8.380 nan 0.000 0.445 90 S N -0.977 114.730 115.700 0.010 0.000 2.575 90 S HA 0.228 4.698 4.470 0.000 0.000 0.215 90 S C 1.489 176.094 174.600 0.008 0.000 0.966 90 S CA 0.403 58.610 58.200 0.011 0.000 0.911 90 S CB 0.399 63.610 63.200 0.019 0.000 0.780 90 S HN 0.547 nan 8.310 nan 0.000 0.514 91 G N 1.815 110.618 108.800 0.006 0.000 2.184 91 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 91 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 91 G C 0.160 175.064 174.900 0.006 0.000 0.975 91 G CA -0.158 44.945 45.100 0.004 0.000 0.642 91 G HN 0.526 nan 8.290 nan 0.000 0.536 92 I N 1.554 122.129 120.570 0.007 0.000 2.662 92 I HA 0.027 4.197 4.170 0.000 0.000 0.285 92 I C 1.920 178.031 176.117 -0.011 0.000 1.161 92 I CA 0.968 62.272 61.300 0.006 0.000 1.415 92 I CB 0.816 38.821 38.000 0.008 0.000 1.385 92 I HN 0.491 nan 8.210 nan 0.000 0.552 93 K N 7.358 127.752 120.400 -0.010 0.000 2.031 93 K HA 0.037 4.357 4.320 0.000 0.000 0.205 93 K C 0.621 177.183 176.600 -0.063 0.000 1.049 93 K CA 0.620 56.892 56.287 -0.025 0.000 0.939 93 K CB 0.164 32.657 32.500 -0.011 0.000 0.717 93 K HN 0.496 nan 8.250 nan 0.000 0.438 94 R N 0.580 121.031 120.500 -0.082 0.000 2.832 94 R HA 0.553 4.893 4.340 0.000 0.000 0.271 94 R C -1.344 174.804 176.300 -0.253 0.000 0.996 94 R CA -0.996 54.984 56.100 -0.201 0.000 0.977 94 R CB 2.517 32.674 30.300 -0.238 0.000 1.168 94 R HN -0.069 nan 8.270 nan 0.000 0.482 95 V N 2.199 121.852 119.914 -0.436 0.000 2.733 95 V HA 0.424 4.544 4.120 0.000 0.000 0.306 95 V C -1.270 174.474 176.094 -0.584 0.000 1.084 95 V CA -0.819 61.273 62.300 -0.347 0.000 0.905 95 V CB 1.827 33.547 31.823 -0.173 0.000 1.010 95 V HN 0.567 nan 8.190 nan 0.000 0.424 96 F N 3.149 122.950 119.950 -0.249 0.000 2.347 96 F HA 0.597 5.124 4.527 0.000 0.000 0.366 96 F C 0.085 175.854 175.800 -0.051 0.000 1.107 96 F CA -0.797 57.094 58.000 -0.181 0.000 1.058 96 F CB 1.748 40.544 39.000 -0.339 0.000 1.236 96 F HN 0.186 nan 8.300 nan 0.000 0.456 97 V N 3.511 123.472 119.914 0.079 0.000 2.427 97 V HA 0.396 4.516 4.120 0.000 0.000 0.286 97 V C 0.806 176.962 176.094 0.102 0.000 1.034 97 V CA -0.232 62.115 62.300 0.078 0.000 0.893 97 V CB 1.331 33.171 31.823 0.027 0.000 0.982 97 V HN 0.948 nan 8.190 nan 0.000 0.452 98 A N 5.517 128.401 122.820 0.107 0.000 1.970 98 A HA 0.294 4.614 4.320 0.000 0.000 0.216 98 A C 0.759 178.386 177.584 0.072 0.000 1.170 98 A CA 1.317 53.413 52.037 0.098 0.000 0.645 98 A CB -0.024 19.032 19.000 0.093 0.000 0.816 98 A HN 0.976 nan 8.150 nan 0.000 0.447 99 M N -2.171 117.465 119.600 0.061 0.000 2.490 99 M HA 0.531 5.011 4.480 0.000 0.000 0.286 99 M C -1.446 174.881 176.300 0.045 0.000 1.185 99 M CA -0.798 54.533 55.300 0.051 0.000 0.912 99 M CB 1.388 34.022 32.600 0.056 0.000 1.744 99 M HN 0.035 nan 8.290 nan 0.000 0.494 100 R N 0.616 121.138 120.500 0.037 0.000 2.637 100 R HA 0.323 4.663 4.340 0.000 0.000 0.269 100 R C -0.453 175.871 176.300 0.041 0.000 1.089 100 R CA -0.764 55.354 56.100 0.030 0.000 1.177 100 R CB 0.233 30.544 30.300 0.019 0.000 1.091 100 R HN 0.656 nan 8.270 nan 0.000 0.540 101 D N 1.163 121.586 120.400 0.038 0.000 2.450 101 D HA 0.012 4.652 4.640 0.000 0.000 0.247 101 D C -1.592 174.731 176.300 0.038 0.000 1.162 101 D CA -1.855 52.178 54.000 0.054 0.000 0.879 101 D CB 1.073 41.897 40.800 0.040 0.000 1.163 101 D HN 0.186 nan 8.370 nan 0.000 0.472 102 P HA -0.098 nan 4.420 nan 0.000 0.219 102 P C 0.008 177.274 177.300 -0.057 0.000 1.146 102 P CA 0.642 63.728 63.100 -0.024 0.000 0.808 102 P CB 0.019 31.668 31.700 -0.087 0.000 0.779 103 N N 0.160 118.841 118.700 -0.032 0.000 2.402 103 N HA 0.034 4.774 4.740 0.000 0.000 0.259 103 N C -1.579 173.912 175.510 -0.031 0.000 1.167 103 N CA -1.532 51.494 53.050 -0.041 0.000 0.949 103 N CB 0.581 39.063 38.487 -0.009 0.000 1.212 103 N HN -0.069 nan 8.380 nan 0.000 0.493 104 P HA -0.204 nan 4.420 nan 0.000 0.218 104 P C 0.984 178.271 177.300 -0.022 0.000 1.150 104 P CA 0.899 63.978 63.100 -0.034 0.000 0.841 104 P CB 0.267 31.939 31.700 -0.046 0.000 0.784 105 L N -1.979 119.231 121.223 -0.020 0.000 2.093 105 L HA -0.102 4.238 4.340 0.000 0.000 0.208 105 L C 2.266 179.135 176.870 -0.001 0.000 1.085 105 L CA 1.737 56.571 54.840 -0.009 0.000 0.755 105 L CB -1.262 40.793 42.059 -0.006 0.000 0.904 105 L HN -0.100 nan 8.230 nan 0.000 0.435 106 V N -1.175 118.739 119.914 -0.000 0.000 3.263 106 V HA 0.277 4.397 4.120 0.000 0.000 0.248 106 V C 1.296 177.391 176.094 0.002 0.000 1.145 106 V CA 0.235 62.537 62.300 0.004 0.000 1.107 106 V CB -0.489 31.339 31.823 0.009 0.000 0.797 106 V HN 0.286 nan 8.190 nan 0.000 0.467 107 A N 1.267 124.088 122.820 0.001 0.000 2.522 107 A HA 0.311 4.631 4.320 0.000 0.000 0.275 107 A C 1.609 179.193 177.584 -0.001 0.000 1.058 107 A CA 1.293 53.331 52.037 0.002 0.000 0.880 107 A CB -1.239 17.759 19.000 -0.004 0.000 0.946 107 A HN 1.327 nan 8.150 nan 0.000 0.526 108 G N 1.809 110.609 108.800 -0.000 0.000 2.391 108 G HA2 -0.270 3.690 3.960 0.000 0.000 0.204 108 G HA3 -0.270 3.690 3.960 0.000 0.000 0.204 108 G C 1.326 176.221 174.900 -0.008 0.000 1.012 108 G CA 0.717 45.815 45.100 -0.004 0.000 0.651 108 G HN 0.856 nan 8.290 nan 0.000 0.494 109 R N 1.014 121.509 120.500 -0.008 0.000 2.133 109 R HA -0.135 4.205 4.340 0.000 0.000 0.245 109 R C 2.708 178.993 176.300 -0.025 0.000 1.137 109 R CA 3.034 59.125 56.100 -0.015 0.000 0.947 109 R CB -1.045 29.243 30.300 -0.020 0.000 0.865 109 R HN 0.580 nan 8.270 nan 0.000 0.437 110 G N 1.617 110.403 108.800 -0.024 0.000 2.514 110 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 110 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 110 G C 1.440 176.326 174.900 -0.024 0.000 1.198 110 G CA 0.987 46.071 45.100 -0.027 0.000 0.780 110 G HN 0.253 nan 8.290 nan 0.000 0.565 111 I N 1.659 122.218 120.570 -0.019 0.000 2.248 111 I HA -0.160 4.010 4.170 0.000 0.000 0.248 111 I C 2.886 178.987 176.117 -0.026 0.000 1.107 111 I CA 1.391 62.676 61.300 -0.025 0.000 1.373 111 I CB -1.365 36.622 38.000 -0.022 0.000 1.055 111 I HN 0.117 nan 8.210 nan 0.000 0.418 112 S N 0.519 116.208 115.700 -0.019 0.000 2.345 112 S HA -0.152 4.318 4.470 0.000 0.000 0.219 112 S C 2.033 176.626 174.600 -0.011 0.000 1.031 112 S CA 1.268 59.460 58.200 -0.014 0.000 0.984 112 S CB -0.402 62.794 63.200 -0.007 0.000 0.874 112 S HN 0.440 nan 8.310 nan 0.000 0.451 113 M N 1.008 120.601 119.600 -0.012 0.000 2.116 113 M HA -0.241 4.239 4.480 0.000 0.000 0.255 113 M C 1.981 178.278 176.300 -0.004 0.000 1.075 113 M CA 1.768 57.065 55.300 -0.005 0.000 1.087 113 M CB -0.315 32.267 32.600 -0.029 0.000 1.340 113 M HN 0.324 nan 8.290 nan 0.000 0.402 114 M N -0.894 118.696 119.600 -0.017 0.000 2.156 114 M HA -0.182 4.298 4.480 0.000 0.000 0.264 114 M C 2.225 178.510 176.300 -0.026 0.000 1.067 114 M CA 1.589 56.877 55.300 -0.021 0.000 1.131 114 M CB -0.502 32.078 32.600 -0.034 0.000 1.368 114 M HN 0.222 nan 8.290 nan 0.000 0.416 115 K N 0.702 121.084 120.400 -0.030 0.000 2.097 115 K HA -0.169 4.151 4.320 0.000 0.000 0.206 115 K C 1.302 177.890 176.600 -0.020 0.000 1.049 115 K CA 1.284 57.551 56.287 -0.032 0.000 0.933 115 K CB 0.119 32.599 32.500 -0.034 0.000 0.717 115 K HN 0.009 nan 8.250 nan 0.000 0.442 116 E N -0.602 119.592 120.200 -0.011 0.000 2.520 116 E HA -0.034 4.316 4.350 0.000 0.000 0.201 116 E C 0.057 176.657 176.600 0.000 0.000 1.122 116 E CA 0.323 56.722 56.400 -0.002 0.000 0.896 116 E CB 0.409 30.113 29.700 0.007 0.000 0.891 116 E HN 0.383 nan 8.360 nan 0.000 0.533 117 A N -1.691 121.126 122.820 -0.005 0.000 2.628 117 A HA 0.549 4.869 4.320 0.000 0.000 0.267 117 A C 1.392 178.970 177.584 -0.010 0.000 1.159 117 A CA 0.272 52.307 52.037 -0.003 0.000 0.972 117 A CB 0.191 19.192 19.000 0.002 0.000 1.211 117 A HN 0.199 nan 8.150 nan 0.000 0.576 118 G N -0.311 108.480 108.800 -0.016 0.000 2.176 118 G HA2 -0.159 3.801 3.960 0.000 0.000 0.232 118 G HA3 -0.159 3.801 3.960 0.000 0.000 0.232 118 G C -0.012 174.869 174.900 -0.032 0.000 0.986 118 G CA 0.084 45.172 45.100 -0.020 0.000 0.643 118 G HN 0.358 nan 8.290 nan 0.000 0.522 119 I N 1.549 122.095 120.570 -0.039 0.000 2.441 119 I HA 0.284 4.454 4.170 0.000 0.000 0.287 119 I C 0.716 176.784 176.117 -0.081 0.000 1.049 119 I CA -0.482 60.782 61.300 -0.059 0.000 1.381 119 I CB 1.249 39.214 38.000 -0.059 0.000 1.409 119 I HN 0.253 nan 8.210 nan 0.000 0.523 120 E N 5.743 125.876 120.200 -0.111 0.000 2.152 120 E HA 0.358 4.708 4.350 0.000 0.000 0.285 120 E C -1.357 175.113 176.600 -0.217 0.000 1.043 120 E CA -0.379 55.936 56.400 -0.142 0.000 0.839 120 E CB 1.062 30.675 29.700 -0.145 0.000 1.069 120 E HN 0.349 nan 8.360 nan 0.000 0.399 121 V N 6.211 126.016 119.914 -0.182 0.000 2.417 121 V HA 0.436 4.556 4.120 0.000 0.000 0.291 121 V C -0.131 175.843 176.094 -0.200 0.000 1.024 121 V CA -0.679 61.496 62.300 -0.208 0.000 0.861 121 V CB 1.541 33.289 31.823 -0.126 0.000 0.985 121 V HN 0.633 nan 8.190 nan 0.000 0.436 122 R N 4.247 124.586 120.500 -0.269 0.000 2.451 122 R HA 0.496 4.837 4.340 0.000 0.000 0.307 122 R C -0.814 175.450 176.300 -0.059 0.000 0.965 122 R CA -0.644 55.361 56.100 -0.160 0.000 0.865 122 R CB 2.421 32.605 30.300 -0.194 0.000 1.174 122 R HN 0.830 nan 8.270 nan 0.000 0.455 123 E N 1.105 121.301 120.200 -0.007 0.000 2.222 123 E HA 0.554 4.904 4.350 0.000 0.000 0.267 123 E C 0.421 177.057 176.600 0.060 0.000 0.963 123 E CA -0.740 55.680 56.400 0.033 0.000 0.837 123 E CB 2.143 31.853 29.700 0.018 0.000 1.183 123 E HN 0.642 nan 8.360 nan 0.000 0.403 124 G N 0.803 109.648 108.800 0.074 0.000 2.339 124 G HA2 -0.232 3.728 3.960 0.000 0.000 0.209 124 G HA3 -0.232 3.728 3.960 0.000 0.000 0.209 124 G C 0.085 175.040 174.900 0.092 0.000 1.015 124 G CA -0.197 44.946 45.100 0.073 0.000 0.635 124 G HN 0.438 nan 8.290 nan 0.000 0.499 125 I N 2.355 123.004 120.570 0.131 0.000 2.919 125 I HA 0.185 4.355 4.170 0.000 0.000 0.299 125 I C 1.246 177.425 176.117 0.103 0.000 1.221 125 I CA 0.430 61.813 61.300 0.138 0.000 1.424 125 I CB 0.166 38.293 38.000 0.212 0.000 1.358 125 I HN 0.374 nan 8.210 nan 0.000 0.551 126 L N 4.895 126.163 121.223 0.074 0.000 3.678 126 L HA -0.317 4.023 4.340 0.000 0.000 0.425 126 L C 1.719 178.620 176.870 0.053 0.000 1.240 126 L CA 1.286 56.157 54.840 0.053 0.000 0.876 126 L CB -2.123 39.961 42.059 0.041 0.000 1.766 126 L HN 0.837 nan 8.230 nan 0.000 0.917 127 A N -1.367 121.486 122.820 0.055 0.000 1.933 127 A HA -0.180 4.140 4.320 0.000 0.000 0.218 127 A C 1.959 179.569 177.584 0.044 0.000 1.175 127 A CA 1.836 53.905 52.037 0.052 0.000 0.628 127 A CB -0.199 18.831 19.000 0.050 0.000 0.814 127 A HN 0.585 nan 8.150 nan 0.000 0.444 128 D N -0.404 120.019 120.400 0.039 0.000 2.144 128 D HA -0.133 4.507 4.640 0.000 0.000 0.200 128 D C 2.212 178.532 176.300 0.033 0.000 0.978 128 D CA 1.319 55.340 54.000 0.035 0.000 0.833 128 D CB -0.295 40.522 40.800 0.029 0.000 0.961 128 D HN 0.634 nan 8.370 nan 0.000 0.470 129 Q N 0.301 120.119 119.800 0.029 0.000 2.079 129 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 129 Q C 2.157 178.173 176.000 0.027 0.000 0.974 129 Q CA 1.132 56.949 55.803 0.023 0.000 0.840 129 Q CB -0.075 28.672 28.738 0.015 0.000 0.898 129 Q HN 0.167 nan 8.270 nan 0.000 0.430 130 A N 0.841 123.681 122.820 0.035 0.000 2.121 130 A HA -0.192 4.128 4.320 0.000 0.000 0.218 130 A C 1.792 179.405 177.584 0.050 0.000 1.154 130 A CA 1.440 53.502 52.037 0.040 0.000 0.679 130 A CB -0.190 18.840 19.000 0.049 0.000 0.795 130 A HN 0.253 nan 8.150 nan 0.000 0.458 131 E N -0.160 120.070 120.200 0.050 0.000 2.250 131 E HA 0.024 4.374 4.350 0.000 0.000 0.192 131 E C 2.112 178.745 176.600 0.056 0.000 0.986 131 E CA 0.549 56.985 56.400 0.060 0.000 0.849 131 E CB -0.030 29.704 29.700 0.055 0.000 0.797 131 E HN 0.554 nan 8.360 nan 0.000 0.482 132 R N -0.106 120.418 120.500 0.041 0.000 2.200 132 R HA 0.005 4.345 4.340 0.000 0.000 0.208 132 R C 2.097 178.408 176.300 0.019 0.000 1.033 132 R CA 0.489 56.608 56.100 0.031 0.000 1.000 132 R CB -0.245 30.069 30.300 0.024 0.000 0.906 132 R HN 0.185 nan 8.270 nan 0.000 0.462 133 L N 1.511 122.747 121.223 0.022 0.000 1.989 133 L HA -0.169 4.171 4.340 0.000 0.000 0.211 133 L C 0.194 177.070 176.870 0.010 0.000 1.071 133 L CA 2.011 56.857 54.840 0.010 0.000 0.749 133 L CB -0.281 41.785 42.059 0.012 0.000 0.890 133 L HN 0.073 nan 8.230 nan 0.000 0.431 134 N N -0.804 117.925 118.700 0.047 0.000 2.610 134 N HA 0.090 4.830 4.740 0.000 0.000 0.309 134 N C 0.739 176.322 175.510 0.121 0.000 1.536 134 N CA -0.138 52.966 53.050 0.089 0.000 0.954 134 N CB 0.441 39.022 38.487 0.156 0.000 1.310 134 N HN 0.280 nan 8.380 nan 0.000 0.502 135 E N 1.267 121.487 120.200 0.034 0.000 2.048 135 E HA -0.270 4.080 4.350 0.000 0.000 0.202 135 E C 1.216 177.806 176.600 -0.016 0.000 1.021 135 E CA 1.445 57.853 56.400 0.013 0.000 0.825 135 E CB 0.152 29.816 29.700 -0.060 0.000 0.756 135 E HN 0.401 nan 8.360 nan 0.000 0.454 136 K N -0.122 120.139 120.400 -0.231 0.000 2.057 136 K HA -0.171 4.149 4.320 0.000 0.000 0.207 136 K C 2.120 178.813 176.600 0.156 0.000 1.049 136 K CA 1.320 57.461 56.287 -0.243 0.000 0.931 136 K CB -0.366 31.909 32.500 -0.375 0.000 0.714 136 K HN 0.131 nan 8.250 nan 0.000 0.440 137 F N 1.724 121.694 119.950 0.034 0.000 2.075 137 F HA -0.225 4.302 4.527 0.000 0.000 0.297 137 F C 1.857 177.770 175.800 0.188 0.000 1.113 137 F CA 1.064 59.128 58.000 0.108 0.000 1.218 137 F CB -0.199 38.827 39.000 0.045 0.000 0.984 137 F HN -0.157 nan 8.300 nan 0.000 0.472 138 L N 0.690 121.974 121.223 0.101 0.000 2.043 138 L HA -0.260 4.080 4.340 0.000 0.000 0.212 138 L C 2.462 179.329 176.870 -0.005 0.000 1.075 138 L CA 2.287 57.111 54.840 -0.025 0.000 0.752 138 L CB -1.760 40.370 42.059 0.119 0.000 0.891 138 L HN 0.382 nan 8.230 nan 0.000 0.432 139 H N -1.333 117.775 119.070 0.064 0.000 2.290 139 H HA -0.284 4.272 4.556 0.000 0.000 0.298 139 H C 2.143 177.514 175.328 0.071 0.000 1.087 139 H CA 2.078 58.194 56.048 0.113 0.000 1.291 139 H CB -0.400 29.538 29.762 0.294 0.000 1.369 139 H HN 0.234 nan 8.280 nan 0.000 0.492 140 F N 0.455 120.377 119.950 -0.046 0.000 2.063 140 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 140 F C 2.143 177.805 175.800 -0.231 0.000 1.109 140 F CA 1.952 59.880 58.000 -0.120 0.000 1.212 140 F CB -0.368 38.600 39.000 -0.053 0.000 0.973 140 F HN 0.211 nan 8.300 nan 0.000 0.480 141 M N 0.206 119.589 119.600 -0.362 0.000 2.077 141 M HA -0.149 4.331 4.480 0.000 0.000 0.261 141 M C 2.203 178.300 176.300 -0.338 0.000 1.070 141 M CA 1.543 56.592 55.300 -0.420 0.000 1.125 141 M CB -1.280 31.077 32.600 -0.405 0.000 1.339 141 M HN 0.124 nan 8.290 nan 0.000 0.409 142 R N -0.152 120.188 120.500 -0.267 0.000 2.193 142 R HA -0.073 4.267 4.340 0.000 0.000 0.229 142 R C 1.924 178.075 176.300 -0.249 0.000 1.110 142 R CA 1.897 57.873 56.100 -0.206 0.000 0.988 142 R CB -0.877 29.343 30.300 -0.134 0.000 0.871 142 R HN 0.605 nan 8.270 nan 0.000 0.458 143 T N -5.193 109.142 114.554 -0.364 0.000 2.975 143 T HA 0.223 4.573 4.350 0.000 0.000 0.261 143 T C 1.265 175.766 174.700 -0.333 0.000 0.984 143 T CA 0.601 62.494 62.100 -0.346 0.000 0.911 143 T CB 0.890 69.476 68.868 -0.471 0.000 1.127 143 T HN 0.299 nan 8.240 nan 0.000 0.514 144 G N 1.526 110.048 108.800 -0.464 0.000 2.155 144 G HA2 -0.194 3.766 3.960 0.000 0.000 0.257 144 G HA3 -0.194 3.766 3.960 0.000 0.000 0.257 144 G C -0.154 174.534 174.900 -0.353 0.000 0.983 144 G CA 0.607 45.408 45.100 -0.498 0.000 0.676 144 G HN 0.670 nan 8.290 nan 0.000 0.528 145 L N -0.192 120.876 121.223 -0.258 0.000 2.370 145 L HA 0.497 4.837 4.340 0.000 0.000 0.266 145 L C -2.288 174.769 176.870 0.313 0.000 1.002 145 L CA -2.614 52.243 54.840 0.028 0.000 0.818 145 L CB 2.414 44.491 42.059 0.030 0.000 1.325 145 L HN -0.188 nan 8.230 nan 0.000 0.418 146 P HA -0.034 nan 4.420 nan 0.000 0.269 146 P C -1.310 176.300 177.300 0.516 0.000 1.209 146 P CA 0.047 63.438 63.100 0.484 0.000 0.776 146 P CB 0.256 32.148 31.700 0.321 0.000 0.876 147 Y N 3.174 123.695 120.300 0.369 0.000 2.377 147 Y HA 0.348 4.898 4.550 0.000 0.000 0.330 147 Y C -0.546 175.402 175.900 0.081 0.000 1.108 147 Y CA 0.110 58.277 58.100 0.112 0.000 1.308 147 Y CB 0.515 39.037 38.460 0.103 0.000 1.216 147 Y HN 0.062 nan 8.280 nan 0.000 0.518 148 V N 5.714 125.477 119.914 -0.253 0.000 2.555 148 V HA 0.429 4.549 4.120 0.000 0.000 0.302 148 V C -0.491 175.443 176.094 -0.266 0.000 1.038 148 V CA -0.681 61.530 62.300 -0.148 0.000 0.887 148 V CB 2.106 33.913 31.823 -0.026 0.000 0.991 148 V HN 0.854 nan 8.190 nan 0.000 0.434 149 T N 5.916 120.333 114.554 -0.228 0.000 2.840 149 T HA 0.579 4.929 4.350 0.000 0.000 0.287 149 T C -0.601 173.886 174.700 -0.354 0.000 0.991 149 T CA -0.333 61.641 62.100 -0.211 0.000 0.964 149 T CB 0.876 69.703 68.868 -0.068 0.000 0.954 149 T HN 0.352 nan 8.240 nan 0.000 0.438 150 L N 3.716 124.699 121.223 -0.399 0.000 2.272 150 L HA 0.634 4.974 4.340 0.000 0.000 0.289 150 L C 0.179 176.772 176.870 -0.462 0.000 1.032 150 L CA -0.842 53.670 54.840 -0.548 0.000 0.810 150 L CB 0.946 42.579 42.059 -0.711 0.000 1.205 150 L HN 0.261 nan 8.230 nan 0.000 0.422 151 K N 3.203 123.368 120.400 -0.391 0.000 2.427 151 K HA 0.880 5.200 4.320 0.000 0.000 0.252 151 K C -1.734 174.894 176.600 0.047 0.000 0.931 151 K CA -0.373 55.833 56.287 -0.136 0.000 0.793 151 K CB 2.483 34.920 32.500 -0.104 0.000 1.211 151 K HN 0.706 nan 8.250 nan 0.000 0.426 152 A N 1.725 124.685 122.820 0.233 0.000 2.587 152 A HA 0.815 5.135 4.320 0.000 0.000 0.293 152 A C -1.698 175.995 177.584 0.181 0.000 1.087 152 A CA -0.515 51.634 52.037 0.186 0.000 0.692 152 A CB 1.633 20.669 19.000 0.060 0.000 1.291 152 A HN 0.692 nan 8.150 nan 0.000 0.407 153 A N 0.165 123.065 122.820 0.133 0.000 2.331 153 A HA 0.940 5.260 4.320 0.000 0.000 0.320 153 A C -0.047 177.602 177.584 0.109 0.000 1.138 153 A CA 0.190 52.322 52.037 0.159 0.000 0.790 153 A CB 0.929 20.018 19.000 0.149 0.000 1.206 153 A HN 2.544 nan 8.150 nan 0.000 0.470 154 A N 1.190 124.110 122.820 0.167 0.000 2.552 154 A HA 0.901 5.221 4.320 0.000 0.000 0.288 154 A C 0.258 177.962 177.584 0.200 0.000 1.193 154 A CA 0.104 52.233 52.037 0.154 0.000 0.713 154 A CB 0.551 19.623 19.000 0.119 0.000 1.305 154 A HN 1.921 nan 8.150 nan 0.000 0.424 155 S N -0.759 114.995 115.700 0.090 0.000 2.681 155 S HA 0.400 4.870 4.470 0.000 0.000 0.270 155 S C 0.943 175.509 174.600 -0.057 0.000 1.209 155 S CA 0.034 58.260 58.200 0.043 0.000 0.988 155 S CB 0.514 63.716 63.200 0.004 0.000 1.006 155 S HN 1.471 nan 8.310 nan 0.000 0.558 156 L N 0.928 122.095 121.223 -0.094 0.000 2.191 156 L HA -0.015 4.325 4.340 0.000 0.000 0.212 156 L C 1.438 178.124 176.870 -0.307 0.000 1.103 156 L CA 2.003 56.702 54.840 -0.234 0.000 0.769 156 L CB -1.084 40.903 42.059 -0.120 0.000 0.908 156 L HN 0.895 nan 8.230 nan 0.000 0.438 157 D N -1.739 118.551 120.400 -0.183 0.000 2.336 157 D HA 0.136 4.776 4.640 0.000 0.000 0.228 157 D C 1.364 177.575 176.300 -0.149 0.000 1.120 157 D CA 0.571 54.478 54.000 -0.155 0.000 0.839 157 D CB -0.328 40.418 40.800 -0.090 0.000 0.932 157 D HN 0.346 nan 8.370 nan 0.000 0.509 158 G N 0.718 109.400 108.800 -0.196 0.000 2.147 158 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 158 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 158 G C -0.026 174.839 174.900 -0.058 0.000 1.005 158 G CA -0.177 44.849 45.100 -0.123 0.000 0.713 158 G HN 0.278 nan 8.290 nan 0.000 0.515 159 K N 0.305 120.680 120.400 -0.041 0.000 2.138 159 K HA 0.594 4.914 4.320 0.000 0.000 0.263 159 K C 1.327 177.925 176.600 -0.003 0.000 0.965 159 K CA -0.773 55.502 56.287 -0.020 0.000 0.868 159 K CB 1.468 33.958 32.500 -0.017 0.000 1.083 159 K HN 0.551 nan 8.250 nan 0.000 0.443 160 I N -1.401 119.166 120.570 -0.004 0.000 3.884 160 I HA 0.471 4.641 4.170 0.000 0.000 0.330 160 I C 0.069 176.187 176.117 0.001 0.000 1.451 160 I CA -0.409 60.895 61.300 0.007 0.000 1.165 160 I CB 0.410 38.411 38.000 0.002 0.000 1.097 160 I HN 0.423 nan 8.210 nan 0.000 0.404 161 A N 0.690 123.508 122.820 -0.004 0.000 2.519 161 A HA 0.452 4.772 4.320 0.000 0.000 0.298 161 A C -0.025 177.552 177.584 -0.012 0.000 0.963 161 A CA -0.175 51.852 52.037 -0.016 0.000 0.624 161 A CB -0.194 18.789 19.000 -0.029 0.000 1.356 161 A HN 0.366 nan 8.150 nan 0.000 0.441 162 T N -0.813 113.731 114.554 -0.016 0.000 2.788 162 T HA 0.486 4.836 4.350 0.000 0.000 0.287 162 T C 1.420 176.119 174.700 -0.002 0.000 1.007 162 T CA 0.521 62.616 62.100 -0.009 0.000 1.005 162 T CB 0.895 69.756 68.868 -0.012 0.000 1.012 162 T HN 2.077 nan 8.240 nan 0.000 0.530 163 S N -0.560 115.146 115.700 0.011 0.000 2.584 163 S HA -0.066 4.404 4.470 0.000 0.000 0.240 163 S C 1.438 176.050 174.600 0.020 0.000 0.975 163 S CA 0.858 59.078 58.200 0.034 0.000 0.949 163 S CB -1.036 62.198 63.200 0.057 0.000 0.761 163 S HN 0.791 nan 8.310 nan 0.000 0.536 164 T N 0.270 114.825 114.554 0.001 0.000 3.015 164 T HA 0.465 4.815 4.350 0.000 0.000 0.250 164 T C 1.390 176.077 174.700 -0.022 0.000 1.057 164 T CA 0.633 62.727 62.100 -0.010 0.000 1.066 164 T CB 0.067 68.925 68.868 -0.016 0.000 0.959 164 T HN 0.816 nan 8.240 nan 0.000 0.488 165 G N 2.035 110.819 108.800 -0.026 0.000 2.179 165 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 165 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 165 G C -0.129 174.735 174.900 -0.061 0.000 0.990 165 G CA -0.050 45.027 45.100 -0.038 0.000 0.646 165 G HN 0.526 nan 8.290 nan 0.000 0.517 166 D N 0.902 121.265 120.400 -0.061 0.000 2.346 166 D HA 0.494 5.134 4.640 0.000 0.000 0.260 166 D C 0.970 177.207 176.300 -0.104 0.000 1.252 166 D CA 0.873 54.819 54.000 -0.090 0.000 0.895 166 D CB 0.852 41.609 40.800 -0.072 0.000 1.097 166 D HN 0.097 nan 8.370 nan 0.000 0.489 167 S N 3.813 119.412 115.700 -0.169 0.000 2.624 167 S HA 0.057 4.527 4.470 0.000 0.000 0.246 167 S C 1.071 175.451 174.600 -0.367 0.000 1.072 167 S CA -0.634 57.456 58.200 -0.183 0.000 1.045 167 S CB -0.285 62.814 63.200 -0.168 0.000 0.851 167 S HN 0.508 nan 8.310 nan 0.000 0.480 168 K N 1.323 121.521 120.400 -0.337 0.000 2.738 168 K HA -0.105 4.215 4.320 0.000 0.000 0.206 168 K C -1.165 175.227 176.600 -0.347 0.000 0.981 168 K CA 0.463 56.484 56.287 -0.444 0.000 0.981 168 K CB -0.456 31.928 32.500 -0.193 0.000 0.807 168 K HN 0.703 nan 8.250 nan 0.000 0.482 169 W N -1.251 120.051 121.300 0.003 0.000 3.088 169 W HA -0.170 4.490 4.660 0.000 0.000 0.454 169 W C 0.300 176.824 176.519 0.008 0.000 1.802 169 W CA -0.791 56.556 57.345 0.003 0.000 0.470 169 W CB -1.709 27.751 29.460 0.000 0.000 2.865 169 W HN -0.004 nan 8.180 nan 0.000 0.442 170 I N 0.827 121.579 120.570 0.303 0.000 2.270 170 I HA -0.078 4.092 4.170 0.000 0.000 0.239 170 I C 1.850 178.069 176.117 0.171 0.000 1.080 170 I CA 1.702 63.112 61.300 0.183 0.000 1.383 170 I CB -0.422 37.666 38.000 0.147 0.000 1.097 170 I HN 0.312 nan 8.210 nan 0.000 0.420 171 T N -0.052 114.605 114.554 0.171 0.000 2.816 171 T HA 0.328 4.678 4.350 0.000 0.000 0.282 171 T C 0.303 175.012 174.700 0.015 0.000 0.993 171 T CA -0.747 61.407 62.100 0.090 0.000 0.994 171 T CB 1.197 70.093 68.868 0.047 0.000 1.025 171 T HN 0.313 nan 8.240 nan 0.000 0.529 172 S N 0.321 116.002 115.700 -0.033 0.000 2.669 172 S HA 0.242 4.712 4.470 0.000 0.000 0.270 172 S C 1.104 175.592 174.600 -0.187 0.000 1.225 172 S CA -0.903 57.246 58.200 -0.086 0.000 0.991 172 S CB 0.677 63.853 63.200 -0.040 0.000 0.987 172 S HN 0.715 nan 8.310 nan 0.000 0.552 173 E N 1.102 121.182 120.200 -0.200 0.000 2.085 173 E HA -0.167 4.183 4.350 0.000 0.000 0.194 173 E C 2.352 178.845 176.600 -0.179 0.000 0.994 173 E CA 1.528 57.786 56.400 -0.236 0.000 0.801 173 E CB -1.031 28.561 29.700 -0.180 0.000 0.743 173 E HN 0.807 nan 8.360 nan 0.000 0.453 174 A N 1.813 124.560 122.820 -0.121 0.000 1.940 174 A HA -0.130 4.190 4.320 0.000 0.000 0.219 174 A C 2.479 179.996 177.584 -0.110 0.000 1.176 174 A CA 2.201 54.185 52.037 -0.089 0.000 0.631 174 A CB -0.618 18.354 19.000 -0.046 0.000 0.814 174 A HN 0.290 nan 8.150 nan 0.000 0.446 175 A N -0.383 122.351 122.820 -0.144 0.000 1.877 175 A HA -0.152 4.168 4.320 0.000 0.000 0.216 175 A C 2.195 179.557 177.584 -0.370 0.000 1.186 175 A CA 1.937 53.821 52.037 -0.254 0.000 0.620 175 A CB -0.417 18.434 19.000 -0.247 0.000 0.822 175 A HN 0.433 nan 8.150 nan 0.000 0.443 176 R N -0.311 120.008 120.500 -0.303 0.000 2.081 176 R HA -0.090 4.250 4.340 0.000 0.000 0.235 176 R C 2.416 178.611 176.300 -0.174 0.000 1.131 176 R CA 1.813 57.759 56.100 -0.258 0.000 0.960 176 R CB -0.562 29.559 30.300 -0.299 0.000 0.856 176 R HN 0.738 nan 8.270 nan 0.000 0.436 177 Q N 0.046 119.750 119.800 -0.159 0.000 2.061 177 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 177 Q C 1.782 177.720 176.000 -0.103 0.000 0.984 177 Q CA 1.707 57.441 55.803 -0.115 0.000 0.846 177 Q CB -0.241 28.435 28.738 -0.103 0.000 0.902 177 Q HN 0.416 nan 8.270 nan 0.000 0.421 178 D N -0.145 120.198 120.400 -0.095 0.000 2.182 178 D HA -0.160 4.480 4.640 0.000 0.000 0.201 178 D C 1.579 177.853 176.300 -0.043 0.000 0.986 178 D CA 1.226 55.194 54.000 -0.053 0.000 0.847 178 D CB 0.186 41.016 40.800 0.049 0.000 0.942 178 D HN 0.252 nan 8.370 nan 0.000 0.467 179 A N 0.514 123.330 122.820 -0.006 0.000 2.014 179 A HA -0.123 4.197 4.320 0.000 0.000 0.218 179 A C 2.183 179.828 177.584 0.102 0.000 1.163 179 A CA 0.653 52.814 52.037 0.208 0.000 0.652 179 A CB -0.244 18.843 19.000 0.145 0.000 0.808 179 A HN 0.209 nan 8.150 nan 0.000 0.449 180 Q N 0.136 119.918 119.800 -0.029 0.000 2.096 180 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 180 Q C 2.270 178.171 176.000 -0.164 0.000 0.982 180 Q CA 1.935 57.702 55.803 -0.061 0.000 0.850 180 Q CB -0.563 28.133 28.738 -0.069 0.000 0.901 180 Q HN 1.022 nan 8.270 nan 0.000 0.422 181 Q N -0.413 119.227 119.800 -0.267 0.000 2.268 181 Q HA -0.245 4.095 4.340 0.000 0.000 0.213 181 Q C 1.549 177.291 176.000 -0.430 0.000 0.995 181 Q CA 2.124 57.701 55.803 -0.377 0.000 0.901 181 Q CB -0.721 27.706 28.738 -0.518 0.000 0.921 181 Q HN 0.505 nan 8.270 nan 0.000 0.421 182 Y N 0.572 120.723 120.300 -0.249 0.000 2.243 182 Y HA 0.047 4.597 4.550 0.000 0.000 0.293 182 Y C 2.334 177.976 175.900 -0.429 0.000 1.124 182 Y CA 0.756 58.606 58.100 -0.417 0.000 1.159 182 Y CB 0.059 38.063 38.460 -0.759 0.000 1.008 182 Y HN 0.014 nan 8.280 nan 0.000 0.527 183 R N 0.352 120.681 120.500 -0.284 0.000 2.355 183 R HA -0.161 4.179 4.340 0.000 0.000 0.219 183 R C 1.737 177.995 176.300 -0.070 0.000 1.107 183 R CA 1.184 57.222 56.100 -0.103 0.000 1.021 183 R CB -0.118 30.179 30.300 -0.006 0.000 0.852 183 R HN 0.157 nan 8.270 nan 0.000 0.475 184 K N 0.187 120.511 120.400 -0.126 0.000 2.276 184 K HA -0.017 4.303 4.320 0.000 0.000 0.198 184 K C 1.575 178.084 176.600 -0.152 0.000 1.052 184 K CA 1.137 57.349 56.287 -0.124 0.000 0.984 184 K CB 0.395 32.810 32.500 -0.141 0.000 0.836 184 K HN 0.077 nan 8.250 nan 0.000 0.490 185 T N -0.923 113.491 114.554 -0.234 0.000 3.122 185 T HA 0.188 4.538 4.350 0.000 0.000 0.250 185 T C -0.101 174.324 174.700 -0.459 0.000 1.067 185 T CA -0.460 61.441 62.100 -0.332 0.000 0.966 185 T CB -0.298 68.345 68.868 -0.376 0.000 1.002 185 T HN 0.025 nan 8.240 nan 0.000 0.542 186 H N 0.967 120.017 119.070 -0.033 0.000 2.637 186 H HA 0.377 4.933 4.556 0.000 0.000 0.363 186 H C 0.320 175.640 175.328 -0.015 0.000 1.131 186 H CA -0.652 55.402 56.048 0.010 0.000 1.183 186 H CB 1.999 31.806 29.762 0.075 0.000 1.637 186 H HN 0.237 nan 8.280 nan 0.000 0.531 187 Q N 0.947 120.807 119.800 0.100 0.000 2.472 187 Q HA 0.065 4.405 4.340 0.000 0.000 0.208 187 Q C -0.011 175.970 176.000 -0.031 0.000 0.958 187 Q CA 0.377 56.180 55.803 0.000 0.000 0.932 187 Q CB 0.453 29.167 28.738 -0.040 0.000 1.007 187 Q HN 0.547 nan 8.270 nan 0.000 0.508 188 S N -0.483 115.235 115.700 0.029 0.000 2.570 188 S HA 0.658 5.128 4.470 0.000 0.000 0.270 188 S C -0.912 173.729 174.600 0.070 0.000 1.149 188 S CA -1.006 57.181 58.200 -0.021 0.000 0.837 188 S CB 1.409 64.562 63.200 -0.079 0.000 1.124 188 S HN 0.138 nan 8.310 nan 0.000 0.465 189 I N 1.575 122.176 120.570 0.052 0.000 2.465 189 I HA 0.597 4.767 4.170 0.000 0.000 0.291 189 I C -1.127 175.019 176.117 0.048 0.000 1.014 189 I CA -0.771 60.595 61.300 0.109 0.000 1.093 189 I CB 1.895 39.980 38.000 0.141 0.000 1.267 189 I HN 0.683 nan 8.210 nan 0.000 0.431 190 L N 7.921 129.148 121.223 0.006 0.000 2.385 190 L HA 0.852 5.192 4.340 0.000 0.000 0.273 190 L C -1.001 175.852 176.870 -0.028 0.000 0.990 190 L CA -0.552 54.294 54.840 0.010 0.000 0.821 190 L CB 1.777 43.856 42.059 0.033 0.000 1.279 190 L HN 0.544 nan 8.230 nan 0.000 0.412 191 V N 1.180 121.100 119.914 0.010 0.000 3.160 191 V HA 0.931 5.051 4.120 0.000 0.000 0.310 191 V C 0.108 176.211 176.094 0.016 0.000 1.181 191 V CA -0.255 62.034 62.300 -0.019 0.000 1.047 191 V CB 1.276 33.094 31.823 -0.009 0.000 1.068 191 V HN 0.777 nan 8.190 nan 0.000 0.441 192 G N -0.423 108.371 108.800 -0.010 0.000 2.522 192 G HA2 0.518 4.478 3.960 0.000 0.000 0.304 192 G HA3 0.518 4.478 3.960 0.000 0.000 0.304 192 G C 0.904 175.817 174.900 0.023 0.000 1.210 192 G CA -0.090 45.019 45.100 0.015 0.000 0.960 192 G HN 1.779 nan 8.290 nan 0.000 0.497 193 V N -0.974 118.961 119.914 0.035 0.000 2.490 193 V HA -0.002 4.118 4.120 0.000 0.000 0.250 193 V C 2.643 178.746 176.094 0.016 0.000 1.061 193 V CA 2.141 64.462 62.300 0.035 0.000 1.064 193 V CB -1.381 30.467 31.823 0.041 0.000 0.670 193 V HN 0.778 nan 8.190 nan 0.000 0.461 194 G N 0.540 109.342 108.800 0.004 0.000 2.513 194 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 194 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 194 G C 1.577 176.469 174.900 -0.013 0.000 1.160 194 G CA 1.919 47.014 45.100 -0.008 0.000 0.767 194 G HN 0.497 nan 8.290 nan 0.000 0.571 195 T N 0.451 114.995 114.554 -0.017 0.000 2.746 195 T HA -0.092 4.258 4.350 0.000 0.000 0.267 195 T C 2.551 177.251 174.700 0.001 0.000 1.039 195 T CA 1.204 63.294 62.100 -0.017 0.000 1.142 195 T CB -0.223 68.630 68.868 -0.024 0.000 0.866 195 T HN 0.075 nan 8.240 nan 0.000 0.444 196 V N 2.361 122.283 119.914 0.013 0.000 2.307 196 V HA -0.134 3.986 4.120 0.000 0.000 0.245 196 V C 2.192 178.297 176.094 0.019 0.000 1.045 196 V CA 1.723 64.038 62.300 0.025 0.000 1.024 196 V CB -0.508 31.339 31.823 0.040 0.000 0.651 196 V HN 0.629 nan 8.190 nan 0.000 0.449 197 K N 0.452 120.860 120.400 0.013 0.000 2.504 197 K HA 0.372 4.692 4.320 0.000 0.000 0.199 197 K C 0.981 177.577 176.600 -0.005 0.000 1.028 197 K CA 0.872 57.164 56.287 0.008 0.000 1.164 197 K CB 0.297 32.803 32.500 0.010 0.000 0.877 197 K HN 0.347 nan 8.250 nan 0.000 0.508 198 A N 0.435 123.247 122.820 -0.012 0.000 2.263 198 A HA 0.165 4.485 4.320 0.000 0.000 0.200 198 A C 0.482 178.042 177.584 -0.040 0.000 1.428 198 A CA -0.050 51.969 52.037 -0.030 0.000 1.050 198 A CB 0.621 19.599 19.000 -0.037 0.000 1.226 198 A HN 0.266 nan 8.150 nan 0.000 0.501 199 D N -1.257 119.130 120.400 -0.022 0.000 2.480 199 D HA 0.083 4.723 4.640 0.000 0.000 0.243 199 D C 0.267 176.575 176.300 0.014 0.000 1.120 199 D CA 0.428 54.418 54.000 -0.016 0.000 0.835 199 D CB -0.035 40.763 40.800 -0.003 0.000 1.204 199 D HN 0.258 nan 8.370 nan 0.000 0.513 200 N N 1.336 120.047 118.700 0.018 0.000 2.699 200 N HA -0.124 4.616 4.740 0.000 0.000 0.256 200 N C -2.436 173.100 175.510 0.042 0.000 0.993 200 N CA 0.309 53.376 53.050 0.029 0.000 0.759 200 N CB -0.344 38.157 38.487 0.023 0.000 0.906 200 N HN 0.155 nan 8.380 nan 0.000 0.541 201 P HA 0.113 nan 4.420 nan 0.000 0.274 201 P C 0.028 177.364 177.300 0.059 0.000 1.260 201 P CA -0.290 62.848 63.100 0.064 0.000 0.793 201 P CB 0.913 32.656 31.700 0.072 0.000 1.048 202 S N -1.096 114.640 115.700 0.060 0.000 2.499 202 S HA 0.162 4.632 4.470 0.000 0.000 0.225 202 S C 0.795 175.428 174.600 0.054 0.000 1.050 202 S CA -0.249 57.982 58.200 0.052 0.000 0.928 202 S CB -0.692 62.535 63.200 0.045 0.000 0.803 202 S HN 0.441 nan 8.310 nan 0.000 0.506 203 L N 2.517 123.779 121.223 0.065 0.000 3.677 203 L HA -0.166 4.174 4.340 0.000 0.000 0.464 203 L C -0.148 176.758 176.870 0.061 0.000 1.278 203 L CA 0.190 55.075 54.840 0.075 0.000 0.806 203 L CB -2.179 39.923 42.059 0.071 0.000 1.610 203 L HN 0.371 nan 8.230 nan 0.000 0.867 204 T N -3.792 110.792 114.554 0.050 0.000 2.912 204 T HA 0.474 4.824 4.350 0.000 0.000 0.288 204 T C 0.010 174.724 174.700 0.024 0.000 1.030 204 T CA -0.699 61.420 62.100 0.031 0.000 1.020 204 T CB 2.177 71.058 68.868 0.022 0.000 1.056 204 T HN 0.229 nan 8.240 nan 0.000 0.480 205 C N 3.401 122.705 119.300 0.006 0.000 2.218 205 C HA 0.385 4.845 4.460 0.000 0.000 0.353 205 C C 1.436 176.414 174.990 -0.019 0.000 1.070 205 C CA -0.685 58.325 59.018 -0.012 0.000 1.497 205 C CB -2.001 25.721 27.740 -0.029 0.000 1.951 205 C HN 0.946 nan 8.230 nan 0.000 0.493 206 R N 3.724 124.213 120.500 -0.017 0.000 2.541 206 R HA 0.198 4.538 4.340 0.000 0.000 0.245 206 R C 0.534 176.814 176.300 -0.033 0.000 1.154 206 R CA -0.001 56.086 56.100 -0.021 0.000 1.179 206 R CB -0.085 30.206 30.300 -0.016 0.000 1.189 206 R HN 0.694 nan 8.270 nan 0.000 0.526 207 L N 0.009 121.207 121.223 -0.042 0.000 2.600 207 L HA 0.272 4.612 4.340 0.000 0.000 0.221 207 L C -1.320 175.524 176.870 -0.045 0.000 1.197 207 L CA -1.984 52.825 54.840 -0.052 0.000 0.838 207 L CB -0.184 41.833 42.059 -0.069 0.000 1.474 207 L HN -0.037 nan 8.230 nan 0.000 0.514 208 P HA -0.096 nan 4.420 nan 0.000 0.295 208 P C -0.916 176.363 177.300 -0.036 0.000 1.300 208 P CA -0.259 62.818 63.100 -0.040 0.000 0.801 208 P CB -0.029 31.645 31.700 -0.043 0.000 1.420 209 N N 0.649 119.330 118.700 -0.032 0.000 2.355 209 N HA -0.077 4.663 4.740 0.000 0.000 0.282 209 N C 0.895 176.386 175.510 -0.031 0.000 1.374 209 N CA 0.296 53.330 53.050 -0.027 0.000 0.929 209 N CB 0.210 38.682 38.487 -0.024 0.000 1.278 209 N HN 0.193 nan 8.380 nan 0.000 0.491 210 V N 1.512 121.409 119.914 -0.028 0.000 2.323 210 V HA -0.144 3.976 4.120 0.000 0.000 0.244 210 V C 1.687 177.764 176.094 -0.029 0.000 1.041 210 V CA 2.069 64.350 62.300 -0.032 0.000 1.025 210 V CB -1.805 30.002 31.823 -0.026 0.000 0.656 210 V HN 0.905 nan 8.190 nan 0.000 0.451 211 T N -3.326 111.216 114.554 -0.019 0.000 7.879 211 T HA -0.286 4.064 4.350 0.000 0.000 0.329 211 T C 0.244 174.934 174.700 -0.016 0.000 1.790 211 T CA 1.685 63.777 62.100 -0.013 0.000 2.688 211 T CB -1.760 67.102 68.868 -0.011 0.000 2.624 211 T HN 0.871 nan 8.240 nan 0.000 1.233 212 K N 0.627 121.013 120.400 -0.024 0.000 2.372 212 K HA 0.150 4.470 4.320 0.000 0.000 0.354 212 K C -1.103 175.477 176.600 -0.034 0.000 1.394 212 K CA -0.275 55.994 56.287 -0.030 0.000 1.138 212 K CB 1.284 33.754 32.500 -0.050 0.000 1.399 212 K HN 0.370 nan 8.250 nan 0.000 0.480 213 Q N 3.754 123.539 119.800 -0.025 0.000 2.314 213 Q HA 0.310 4.650 4.340 0.000 0.000 0.258 213 Q C -2.019 173.956 176.000 -0.041 0.000 0.954 213 Q CA -1.441 54.347 55.803 -0.025 0.000 0.890 213 Q CB 0.945 29.676 28.738 -0.012 0.000 1.210 213 Q HN 0.352 nan 8.270 nan 0.000 0.410 214 P HA 0.065 nan 4.420 nan 0.000 0.271 214 P C -0.312 176.923 177.300 -0.108 0.000 1.218 214 P CA -0.240 62.824 63.100 -0.061 0.000 0.780 214 P CB 0.731 32.423 31.700 -0.014 0.000 0.901 215 V N 4.398 124.184 119.914 -0.213 0.000 2.655 215 V HA 0.037 4.157 4.120 0.000 0.000 0.300 215 V C 1.318 177.256 176.094 -0.260 0.000 1.044 215 V CA 0.207 62.273 62.300 -0.390 0.000 1.095 215 V CB -0.399 30.904 31.823 -0.867 0.000 0.952 215 V HN 0.467 nan 8.190 nan 0.000 0.485 216 R N 3.534 123.915 120.500 -0.198 0.000 2.215 216 R HA 0.507 4.847 4.340 0.000 0.000 0.337 216 R C -1.136 175.169 176.300 0.009 0.000 1.010 216 R CA -0.434 55.635 56.100 -0.052 0.000 0.871 216 R CB 1.354 31.660 30.300 0.009 0.000 1.134 216 R HN 0.522 nan 8.270 nan 0.000 0.477 217 V N 6.157 126.108 119.914 0.061 0.000 2.370 217 V HA 0.401 4.521 4.120 0.000 0.000 0.283 217 V C 0.134 176.347 176.094 0.198 0.000 1.023 217 V CA -0.539 61.883 62.300 0.203 0.000 0.857 217 V CB 1.437 33.403 31.823 0.238 0.000 0.985 217 V HN 0.621 nan 8.190 nan 0.000 0.443 218 I N 5.524 126.242 120.570 0.247 0.000 2.474 218 I HA 0.450 4.620 4.170 0.000 0.000 0.294 218 I C -0.527 175.731 176.117 0.235 0.000 1.005 218 I CA -0.582 60.833 61.300 0.191 0.000 1.113 218 I CB 2.006 40.097 38.000 0.152 0.000 1.289 218 I HN 0.344 nan 8.210 nan 0.000 0.436 219 L N 5.301 126.622 121.223 0.164 0.000 2.255 219 L HA 0.406 4.746 4.340 0.000 0.000 0.289 219 L C -0.715 176.226 176.870 0.119 0.000 1.046 219 L CA -0.172 54.760 54.840 0.153 0.000 0.816 219 L CB 0.657 42.769 42.059 0.088 0.000 1.197 219 L HN 0.512 nan 8.230 nan 0.000 0.427 220 D N 1.856 122.338 120.400 0.137 0.000 2.408 220 D HA 0.155 4.795 4.640 0.000 0.000 0.261 220 D C 0.955 177.307 176.300 0.086 0.000 1.190 220 D CA -0.239 53.819 54.000 0.098 0.000 0.910 220 D CB 1.682 42.542 40.800 0.099 0.000 1.097 220 D HN 0.412 nan 8.370 nan 0.000 0.522 221 T N 1.223 115.814 114.554 0.063 0.000 2.624 221 T HA -0.104 4.246 4.350 0.000 0.000 0.268 221 T C 1.627 176.355 174.700 0.046 0.000 1.041 221 T CA 1.258 63.389 62.100 0.051 0.000 1.159 221 T CB 0.301 69.188 68.868 0.031 0.000 0.863 221 T HN 0.269 nan 8.240 nan 0.000 0.434 222 V N 0.839 120.776 119.914 0.039 0.000 3.578 222 V HA 0.339 4.459 4.120 0.000 0.000 0.290 222 V C 0.456 176.570 176.094 0.033 0.000 1.376 222 V CA -0.067 62.251 62.300 0.031 0.000 1.083 222 V CB -0.081 31.755 31.823 0.022 0.000 0.911 222 V HN 0.475 nan 8.190 nan 0.000 0.433 223 L N 2.048 123.297 121.223 0.044 0.000 3.548 223 L HA -0.199 4.141 4.340 0.000 0.000 0.443 223 L C 1.318 178.211 176.870 0.038 0.000 1.286 223 L CA 1.041 55.908 54.840 0.045 0.000 0.863 223 L CB -1.679 40.401 42.059 0.034 0.000 1.734 223 L HN 0.514 nan 8.230 nan 0.000 0.873 224 S N -1.286 114.437 115.700 0.038 0.000 2.597 224 S HA 0.270 4.740 4.470 0.000 0.000 0.224 224 S C 0.961 175.583 174.600 0.037 0.000 0.955 224 S CA -0.255 57.964 58.200 0.032 0.000 0.933 224 S CB 0.112 63.327 63.200 0.025 0.000 0.788 224 S HN 0.448 nan 8.310 nan 0.000 0.488 225 I N 3.436 124.034 120.570 0.047 0.000 2.683 225 I HA 0.252 4.422 4.170 0.000 0.000 0.286 225 I C -2.520 173.629 176.117 0.052 0.000 1.175 225 I CA -1.848 59.483 61.300 0.052 0.000 1.429 225 I CB 0.751 38.791 38.000 0.067 0.000 1.371 225 I HN 0.063 nan 8.210 nan 0.000 0.569 226 P HA 0.059 nan 4.420 nan 0.000 0.267 226 P C -0.292 177.043 177.300 0.059 0.000 1.209 226 P CA 0.168 63.295 63.100 0.045 0.000 0.763 226 P CB 0.274 31.995 31.700 0.034 0.000 0.816 227 E N 2.013 122.252 120.200 0.066 0.000 2.382 227 E HA -0.052 4.298 4.350 0.000 0.000 0.190 227 E C 0.047 176.683 176.600 0.059 0.000 1.125 227 E CA 0.367 56.821 56.400 0.090 0.000 0.929 227 E CB -0.103 29.666 29.700 0.115 0.000 1.053 227 E HN 0.559 nan 8.360 nan 0.000 0.475 228 D N -0.718 119.707 120.400 0.042 0.000 2.539 228 D HA 0.097 4.737 4.640 0.000 0.000 0.232 228 D C 0.464 176.779 176.300 0.026 0.000 1.256 228 D CA -0.251 53.762 54.000 0.022 0.000 0.810 228 D CB 0.141 40.949 40.800 0.013 0.000 1.090 228 D HN 0.011 nan 8.370 nan 0.000 0.519 229 A N 1.502 124.345 122.820 0.039 0.000 2.445 229 A HA 0.122 4.442 4.320 0.000 0.000 0.242 229 A C 1.403 179.012 177.584 0.042 0.000 1.075 229 A CA -0.215 51.846 52.037 0.040 0.000 0.777 229 A CB 0.858 19.888 19.000 0.049 0.000 1.013 229 A HN -0.033 nan 8.150 nan 0.000 0.493 230 K N 0.891 121.314 120.400 0.039 0.000 2.044 230 K HA -0.213 4.107 4.320 0.000 0.000 0.210 230 K C 1.873 178.502 176.600 0.049 0.000 1.049 230 K CA 1.969 58.279 56.287 0.039 0.000 0.927 230 K CB -0.705 31.818 32.500 0.039 0.000 0.713 230 K HN 0.782 nan 8.250 nan 0.000 0.443 231 V N -0.256 119.693 119.914 0.058 0.000 2.469 231 V HA -0.225 3.895 4.120 0.000 0.000 0.251 231 V C 2.040 178.187 176.094 0.087 0.000 1.064 231 V CA 1.489 63.831 62.300 0.070 0.000 1.066 231 V CB -0.631 31.238 31.823 0.076 0.000 0.667 231 V HN 0.154 nan 8.190 nan 0.000 0.461 232 I N 0.053 120.677 120.570 0.090 0.000 2.277 232 I HA -0.044 4.126 4.170 0.000 0.000 0.243 232 I C 2.194 178.372 176.117 0.102 0.000 1.094 232 I CA 1.027 62.397 61.300 0.117 0.000 1.393 232 I CB -1.176 36.898 38.000 0.123 0.000 1.078 232 I HN 0.471 nan 8.210 nan 0.000 0.417 233 C N 0.954 120.289 119.300 0.058 0.000 1.519 233 C HA 0.077 4.537 4.460 0.000 0.000 0.102 233 C C 2.018 177.027 174.990 0.032 0.000 2.907 233 C CA 0.358 59.390 59.018 0.023 0.000 1.855 233 C CB -0.057 27.680 27.740 -0.005 0.000 2.468 233 C HN 0.743 nan 8.230 nan 0.000 0.256 234 D N -0.500 119.911 120.400 0.017 0.000 2.988 234 D HA -0.308 4.332 4.640 0.000 0.000 0.207 234 D C 0.734 177.051 176.300 0.027 0.000 1.148 234 D CA 1.873 55.886 54.000 0.021 0.000 0.950 234 D CB -1.589 39.227 40.800 0.026 0.000 1.068 234 D HN 0.633 nan 8.370 nan 0.000 0.375 235 Q N -0.642 119.181 119.800 0.038 0.000 2.278 235 Q HA -0.225 4.115 4.340 0.000 0.000 0.316 235 Q C 1.252 177.277 176.000 0.040 0.000 1.170 235 Q CA 1.272 57.103 55.803 0.047 0.000 0.973 235 Q CB -0.921 27.843 28.738 0.043 0.000 1.269 235 Q HN 0.660 nan 8.270 nan 0.000 0.500 236 I N -2.159 118.433 120.570 0.036 0.000 2.400 236 I HA 0.052 4.222 4.170 0.000 0.000 0.248 236 I C 1.143 177.277 176.117 0.028 0.000 1.109 236 I CA 1.230 62.547 61.300 0.028 0.000 1.425 236 I CB -0.586 37.428 38.000 0.024 0.000 1.094 236 I HN 0.167 nan 8.210 nan 0.000 0.425 237 A N 0.650 123.489 122.820 0.031 0.000 2.498 237 A HA 0.714 5.034 4.320 0.000 0.000 0.298 237 A C -2.633 174.972 177.584 0.034 0.000 1.075 237 A CA -1.190 50.859 52.037 0.021 0.000 0.714 237 A CB 0.880 19.882 19.000 0.003 0.000 1.299 237 A HN -0.101 nan 8.150 nan 0.000 0.407 238 P HA 0.334 nan 4.420 nan 0.000 0.269 238 P C -0.528 176.791 177.300 0.032 0.000 1.217 238 P CA 0.407 63.546 63.100 0.065 0.000 0.783 238 P CB 0.571 32.296 31.700 0.041 0.000 0.898 239 T N 1.774 116.433 114.554 0.175 0.000 3.050 239 T HA 0.325 4.675 4.350 0.000 0.000 0.310 239 T C -1.388 173.591 174.700 0.465 0.000 0.978 239 T CA -0.322 61.895 62.100 0.195 0.000 1.013 239 T CB 0.238 69.205 68.868 0.165 0.000 1.000 239 T HN 0.217 nan 8.240 nan 0.000 0.447 240 W N 3.397 124.785 121.300 0.147 0.000 2.520 240 W HA 0.728 5.388 4.660 0.000 0.000 0.323 240 W C -0.395 176.221 176.519 0.162 0.000 1.062 240 W CA -1.673 55.776 57.345 0.174 0.000 1.215 240 W CB 0.332 29.913 29.460 0.202 0.000 1.340 240 W HN 0.432 nan 8.180 nan 0.000 0.516 241 I N 3.028 123.790 120.570 0.320 0.000 2.545 241 I HA 0.389 4.559 4.170 0.000 0.000 0.292 241 I C -1.032 175.154 176.117 0.114 0.000 1.040 241 I CA -0.986 60.460 61.300 0.243 0.000 1.068 241 I CB 1.516 39.615 38.000 0.166 0.000 1.251 241 I HN 0.015 nan 8.210 nan 0.000 0.424 242 F N 3.174 123.242 119.950 0.196 0.000 2.436 242 F HA 0.640 5.167 4.527 0.000 0.000 0.340 242 F C 0.448 176.315 175.800 0.112 0.000 1.113 242 F CA -0.212 57.887 58.000 0.166 0.000 1.022 242 F CB 2.137 41.201 39.000 0.107 0.000 1.128 242 F HN 0.357 nan 8.300 nan 0.000 0.466 243 T N -0.509 114.181 114.554 0.227 0.000 2.778 243 T HA 0.629 4.979 4.350 0.000 0.000 0.293 243 T C -0.177 174.593 174.700 0.118 0.000 1.144 243 T CA -0.924 61.261 62.100 0.141 0.000 1.010 243 T CB 1.809 70.727 68.868 0.084 0.000 1.325 243 T HN 0.581 nan 8.240 nan 0.000 0.515 244 T N -1.805 112.795 114.554 0.077 0.000 2.768 244 T HA 0.711 5.061 4.350 0.000 0.000 0.268 244 T C 1.344 176.066 174.700 0.037 0.000 0.969 244 T CA -0.182 61.952 62.100 0.058 0.000 1.008 244 T CB 0.697 69.592 68.868 0.045 0.000 1.371 244 T HN 0.673 nan 8.240 nan 0.000 0.587 245 A N -0.352 122.484 122.820 0.026 0.000 2.235 245 A HA 0.138 4.458 4.320 0.000 0.000 0.208 245 A C 2.114 179.705 177.584 0.011 0.000 1.172 245 A CA 0.032 52.078 52.037 0.014 0.000 0.786 245 A CB -0.651 18.355 19.000 0.010 0.000 0.804 245 A HN 0.606 nan 8.150 nan 0.000 0.479 246 R N 0.121 120.630 120.500 0.015 0.000 2.316 246 R HA 0.118 4.458 4.340 0.000 0.000 0.202 246 R C 0.805 177.112 176.300 0.012 0.000 1.029 246 R CA 0.726 56.833 56.100 0.013 0.000 1.018 246 R CB -0.719 29.590 30.300 0.015 0.000 0.888 246 R HN 0.483 nan 8.270 nan 0.000 0.471 247 A N 1.740 124.568 122.820 0.012 0.000 2.340 247 A HA 0.118 4.438 4.320 0.000 0.000 0.268 247 A C -0.358 177.226 177.584 -0.000 0.000 1.100 247 A CA -0.606 51.437 52.037 0.009 0.000 0.803 247 A CB 0.431 19.438 19.000 0.011 0.000 1.043 247 A HN 0.161 nan 8.150 nan 0.000 0.488 248 D N 0.787 121.186 120.400 -0.002 0.000 2.382 248 D HA 0.103 4.743 4.640 0.000 0.000 0.245 248 D C 0.923 177.211 176.300 -0.019 0.000 1.120 248 D CA -0.027 53.968 54.000 -0.008 0.000 0.890 248 D CB 0.714 41.511 40.800 -0.004 0.000 1.201 248 D HN 0.460 nan 8.370 nan 0.000 0.433 249 E N 2.249 122.435 120.200 -0.023 0.000 2.072 249 E HA -0.146 4.204 4.350 0.000 0.000 0.191 249 E C 1.553 178.126 176.600 -0.046 0.000 0.985 249 E CA 0.921 57.300 56.400 -0.036 0.000 0.801 249 E CB 0.034 29.715 29.700 -0.032 0.000 0.750 249 E HN 0.617 nan 8.360 nan 0.000 0.452 250 E N 0.979 121.157 120.200 -0.036 0.000 2.077 250 E HA -0.162 4.188 4.350 0.000 0.000 0.193 250 E C 2.002 178.568 176.600 -0.056 0.000 0.989 250 E CA 0.739 57.114 56.400 -0.042 0.000 0.800 250 E CB -0.217 29.470 29.700 -0.021 0.000 0.746 250 E HN 0.191 nan 8.360 nan 0.000 0.452 251 K N 1.127 121.504 120.400 -0.038 0.000 2.103 251 K HA -0.133 4.187 4.320 0.000 0.000 0.207 251 K C 2.021 178.573 176.600 -0.079 0.000 1.048 251 K CA 1.192 57.457 56.287 -0.036 0.000 0.930 251 K CB 0.109 32.605 32.500 -0.008 0.000 0.716 251 K HN -0.048 nan 8.250 nan 0.000 0.444 252 K N 0.315 120.667 120.400 -0.079 0.000 2.148 252 K HA -0.128 4.192 4.320 0.000 0.000 0.204 252 K C 1.998 178.501 176.600 -0.162 0.000 1.050 252 K CA 1.236 57.460 56.287 -0.105 0.000 0.942 252 K CB 0.057 32.504 32.500 -0.089 0.000 0.724 252 K HN 0.146 nan 8.250 nan 0.000 0.446 253 K N 0.548 120.852 120.400 -0.159 0.000 2.031 253 K HA -0.060 4.260 4.320 0.000 0.000 0.205 253 K C 2.230 178.627 176.600 -0.339 0.000 1.049 253 K CA 0.829 56.998 56.287 -0.195 0.000 0.939 253 K CB -0.059 32.361 32.500 -0.133 0.000 0.717 253 K HN 0.055 nan 8.250 nan 0.000 0.438 254 R N 1.049 121.331 120.500 -0.364 0.000 2.132 254 R HA -0.166 4.174 4.340 0.000 0.000 0.233 254 R C 2.422 177.772 176.300 -1.584 0.000 1.125 254 R CA 1.820 57.490 56.100 -0.717 0.000 0.914 254 R CB -0.808 29.336 30.300 -0.259 0.000 0.845 254 R HN 0.136 nan 8.270 nan 0.000 0.431 255 L N 0.047 120.770 121.223 -0.834 0.000 2.043 255 L HA -0.230 4.110 4.340 0.000 0.000 0.212 255 L C 2.535 179.165 176.870 -0.399 0.000 1.075 255 L CA 1.287 55.825 54.840 -0.503 0.000 0.752 255 L CB -0.517 41.474 42.059 -0.113 0.000 0.891 255 L HN 0.187 nan 8.230 nan 0.000 0.432 256 S N -0.271 115.222 115.700 -0.345 0.000 2.399 256 S HA -0.101 4.369 4.470 0.000 0.000 0.231 256 S C 2.003 176.480 174.600 -0.206 0.000 1.022 256 S CA 1.157 59.224 58.200 -0.223 0.000 0.983 256 S CB -0.201 62.877 63.200 -0.203 0.000 0.803 256 S HN 0.507 nan 8.310 nan 0.000 0.480 257 A N -0.081 122.529 122.820 -0.350 0.000 2.208 257 A HA 0.205 4.525 4.320 0.000 0.000 0.209 257 A C 0.834 178.461 177.584 0.073 0.000 1.161 257 A CA 0.495 52.424 52.037 -0.181 0.000 0.782 257 A CB -0.337 18.545 19.000 -0.197 0.000 0.816 257 A HN 0.470 nan 8.150 nan 0.000 0.477 258 F N -1.441 118.515 119.950 0.010 0.000 2.653 258 F HA 0.421 4.948 4.527 -0.000 0.000 0.304 258 F C 1.763 177.582 175.800 0.032 0.000 1.092 258 F CA -0.346 57.666 58.000 0.021 0.000 1.279 258 F CB -0.310 38.704 39.000 0.024 0.000 1.044 258 F HN 0.296 nan 8.300 nan 0.000 0.564 259 G N -0.286 108.605 108.800 0.153 0.000 2.279 259 G HA2 -0.254 3.706 3.960 0.000 0.000 0.223 259 G HA3 -0.254 3.706 3.960 0.000 0.000 0.223 259 G C 0.156 175.124 174.900 0.114 0.000 1.015 259 G CA -0.114 45.058 45.100 0.121 0.000 0.621 259 G HN 0.084 nan 8.290 nan 0.000 0.506 260 V N 2.418 122.401 119.914 0.116 0.000 2.617 260 V HA 0.138 4.258 4.120 0.000 0.000 0.304 260 V C 0.580 176.701 176.094 0.044 0.000 1.040 260 V CA 0.158 62.530 62.300 0.121 0.000 1.149 260 V CB 0.928 32.812 31.823 0.103 0.000 0.914 260 V HN 0.422 nan 8.190 nan 0.000 0.487 261 N N 5.146 123.909 118.700 0.105 0.000 2.500 261 N HA 0.384 5.124 4.740 0.000 0.000 0.236 261 N C -0.559 174.867 175.510 -0.140 0.000 1.022 261 N CA -0.168 52.807 53.050 -0.125 0.000 0.935 261 N CB 1.014 39.321 38.487 -0.301 0.000 1.147 261 N HN 0.575 nan 8.380 nan 0.000 0.512 262 I N 3.122 123.522 120.570 -0.283 0.000 2.331 262 I HA 0.285 4.455 4.170 0.000 0.000 0.292 262 I C -0.463 175.361 176.117 -0.488 0.000 0.998 262 I CA -0.421 60.739 61.300 -0.233 0.000 1.267 262 I CB 0.523 38.432 38.000 -0.153 0.000 1.386 262 I HN 0.174 nan 8.210 nan 0.000 0.476 263 F N 3.383 123.093 119.950 -0.400 0.000 2.482 263 F HA 0.405 4.932 4.527 0.000 0.000 0.331 263 F C 0.285 175.966 175.800 -0.198 0.000 1.115 263 F CA -0.593 57.160 58.000 -0.412 0.000 0.955 263 F CB 1.978 40.463 39.000 -0.858 0.000 1.136 263 F HN 0.256 nan 8.300 nan 0.000 0.452 264 T N 4.631 119.210 114.554 0.043 0.000 2.779 264 T HA 0.603 4.953 4.350 0.000 0.000 0.280 264 T C -0.308 174.458 174.700 0.111 0.000 0.987 264 T CA -0.637 61.504 62.100 0.067 0.000 0.966 264 T CB 0.926 69.800 68.868 0.010 0.000 0.933 264 T HN 0.304 nan 8.240 nan 0.000 0.442 265 L N 2.845 124.147 121.223 0.132 0.000 2.307 265 L HA 0.397 4.737 4.340 0.000 0.000 0.282 265 L C 0.737 177.648 176.870 0.069 0.000 1.051 265 L CA -0.775 54.136 54.840 0.118 0.000 0.804 265 L CB 1.007 43.146 42.059 0.134 0.000 1.197 265 L HN 0.566 nan 8.230 nan 0.000 0.431 266 E N 2.908 123.140 120.200 0.053 0.000 2.364 266 E HA 0.147 4.497 4.350 0.000 0.000 0.270 266 E C -0.218 176.397 176.600 0.026 0.000 1.398 266 E CA -0.074 56.346 56.400 0.033 0.000 1.721 266 E CB 0.159 29.875 29.700 0.026 0.000 1.525 266 E HN 0.666 nan 8.360 nan 0.000 0.446 267 T N -2.649 111.921 114.554 0.027 0.000 2.900 267 T HA 0.226 4.576 4.350 0.000 0.000 0.303 267 T C 1.055 175.765 174.700 0.016 0.000 1.142 267 T CA -0.867 61.243 62.100 0.017 0.000 1.007 267 T CB 2.013 70.889 68.868 0.013 0.000 1.156 267 T HN -0.116 nan 8.240 nan 0.000 0.490 268 E N 2.104 122.310 120.200 0.009 0.000 2.058 268 E HA -0.107 4.243 4.350 0.000 0.000 0.194 268 E C 0.459 177.065 176.600 0.009 0.000 0.997 268 E CA 1.132 57.537 56.400 0.008 0.000 0.801 268 E CB -0.271 29.431 29.700 0.002 0.000 0.746 268 E HN 0.659 nan 8.360 nan 0.000 0.450 269 R N 0.116 120.618 120.500 0.003 0.000 2.787 269 R HA 0.558 4.898 4.340 0.000 0.000 0.271 269 R C 0.067 176.366 176.300 -0.000 0.000 0.993 269 R CA -0.761 55.339 56.100 -0.000 0.000 0.993 269 R CB 1.517 31.809 30.300 -0.012 0.000 1.155 269 R HN -0.040 nan 8.270 nan 0.000 0.486 270 I N 1.998 122.568 120.570 -0.000 0.000 2.556 270 I HA 0.006 4.176 4.170 0.000 0.000 0.284 270 I C 0.102 176.184 176.117 -0.058 0.000 1.114 270 I CA 0.421 61.716 61.300 -0.008 0.000 1.418 270 I CB 0.671 38.672 38.000 0.002 0.000 1.394 270 I HN 0.319 nan 8.210 nan 0.000 0.552 271 Q N 5.690 125.446 119.800 -0.073 0.000 2.348 271 Q HA 0.286 4.626 4.340 0.000 0.000 0.265 271 Q C 0.685 176.577 176.000 -0.181 0.000 0.998 271 Q CA -0.755 54.982 55.803 -0.110 0.000 0.831 271 Q CB 2.096 30.792 28.738 -0.071 0.000 1.251 271 Q HN 0.560 nan 8.270 nan 0.000 0.456 272 I N 3.447 123.856 120.570 -0.270 0.000 2.145 272 I HA -0.238 3.932 4.170 0.000 0.000 0.244 272 I C -0.796 175.137 176.117 -0.306 0.000 1.075 272 I CA 1.482 62.526 61.300 -0.427 0.000 1.332 272 I CB -2.108 35.480 38.000 -0.686 0.000 1.033 272 I HN 0.507 nan 8.210 nan 0.000 0.410 273 P HA -0.136 nan 4.420 nan 0.000 0.216 273 P C 1.196 178.437 177.300 -0.099 0.000 1.150 273 P CA 1.557 64.584 63.100 -0.121 0.000 0.843 273 P CB 0.001 31.651 31.700 -0.083 0.000 0.787 274 D N -0.971 119.368 120.400 -0.101 0.000 2.117 274 D HA -0.123 4.517 4.640 0.000 0.000 0.198 274 D C 2.006 178.245 176.300 -0.101 0.000 0.982 274 D CA 1.415 55.378 54.000 -0.061 0.000 0.828 274 D CB -1.035 39.747 40.800 -0.029 0.000 0.967 274 D HN 0.107 nan 8.370 nan 0.000 0.464 275 V N -0.543 119.215 119.914 -0.261 0.000 2.343 275 V HA -0.174 3.946 4.120 0.000 0.000 0.247 275 V C 2.430 178.357 176.094 -0.279 0.000 1.051 275 V CA 1.174 63.146 62.300 -0.547 0.000 1.036 275 V CB -1.043 30.268 31.823 -0.854 0.000 0.654 275 V HN 0.117 nan 8.190 nan 0.000 0.451 276 L N 0.039 121.174 121.223 -0.147 0.000 2.141 276 L HA -0.118 4.222 4.340 0.000 0.000 0.209 276 L C 2.831 179.727 176.870 0.044 0.000 1.094 276 L CA 2.199 57.038 54.840 -0.003 0.000 0.763 276 L CB -0.696 41.380 42.059 0.029 0.000 0.908 276 L HN 0.407 nan 8.230 nan 0.000 0.437 277 K N 0.864 121.271 120.400 0.011 0.000 1.985 277 K HA -0.205 4.115 4.320 0.000 0.000 0.210 277 K C 2.162 178.810 176.600 0.079 0.000 1.047 277 K CA 1.445 57.755 56.287 0.037 0.000 0.932 277 K CB 0.030 32.541 32.500 0.018 0.000 0.716 277 K HN 0.089 nan 8.250 nan 0.000 0.439 278 I N 1.979 122.600 120.570 0.085 0.000 2.118 278 I HA -0.316 3.854 4.170 0.000 0.000 0.241 278 I C 2.499 178.695 176.117 0.133 0.000 1.070 278 I CA 1.437 62.809 61.300 0.119 0.000 1.327 278 I CB -1.218 36.898 38.000 0.194 0.000 1.034 278 I HN 0.297 nan 8.210 nan 0.000 0.405 279 L N 0.687 122.014 121.223 0.173 0.000 2.081 279 L HA -0.230 4.110 4.340 0.000 0.000 0.212 279 L C 2.777 179.825 176.870 0.296 0.000 1.080 279 L CA 1.560 56.568 54.840 0.280 0.000 0.754 279 L CB -0.765 41.438 42.059 0.241 0.000 0.893 279 L HN 0.246 nan 8.230 nan 0.000 0.433 280 A N -0.495 122.496 122.820 0.285 0.000 1.968 280 A HA -0.168 4.152 4.320 0.000 0.000 0.217 280 A C 2.170 179.967 177.584 0.355 0.000 1.169 280 A CA 1.230 53.528 52.037 0.434 0.000 0.638 280 A CB -0.312 18.902 19.000 0.356 0.000 0.812 280 A HN 0.434 nan 8.150 nan 0.000 0.446 281 E N -0.027 120.309 120.200 0.226 0.000 2.106 281 E HA -0.130 4.220 4.350 0.000 0.000 0.192 281 E C 0.816 177.537 176.600 0.201 0.000 0.984 281 E CA 0.898 57.407 56.400 0.182 0.000 0.806 281 E CB -0.051 29.729 29.700 0.133 0.000 0.750 281 E HN 0.492 nan 8.360 nan 0.000 0.458 282 E N -0.338 119.995 120.200 0.222 0.000 2.365 282 E HA 0.029 4.379 4.350 0.000 0.000 0.188 282 E C 1.057 177.837 176.600 0.300 0.000 1.102 282 E CA 0.517 57.060 56.400 0.239 0.000 0.927 282 E CB 0.579 30.397 29.700 0.196 0.000 1.073 282 E HN 0.426 nan 8.360 nan 0.000 0.467 283 G N 1.191 110.148 108.800 0.260 0.000 2.383 283 G HA2 -0.287 3.673 3.960 0.000 0.000 0.229 283 G HA3 -0.287 3.673 3.960 0.000 0.000 0.229 283 G C 0.540 175.443 174.900 0.005 0.000 1.089 283 G CA -0.066 45.138 45.100 0.172 0.000 0.640 283 G HN 0.323 nan 8.290 nan 0.000 0.510 284 I N 2.310 122.944 120.570 0.107 0.000 3.197 284 I HA -0.059 4.111 4.170 0.000 0.000 0.293 284 I C 1.983 178.012 176.117 -0.146 0.000 1.227 284 I CA 1.192 62.502 61.300 0.017 0.000 1.369 284 I CB -0.310 37.775 38.000 0.141 0.000 1.441 284 I HN 0.374 nan 8.210 nan 0.000 0.539 285 M N 3.834 123.217 119.600 -0.362 0.000 2.476 285 M HA -0.021 4.459 4.480 0.000 0.000 0.262 285 M C 0.544 176.868 176.300 0.040 0.000 1.111 285 M CA 0.586 55.574 55.300 -0.519 0.000 1.127 285 M CB 0.050 32.291 32.600 -0.597 0.000 1.376 285 M HN 0.730 nan 8.290 nan 0.000 0.465 286 S N -0.672 115.089 115.700 0.102 0.000 2.541 286 S HA 0.652 5.122 4.470 0.000 0.000 0.271 286 S C -0.987 173.736 174.600 0.205 0.000 1.133 286 S CA -0.958 57.396 58.200 0.256 0.000 0.876 286 S CB 2.620 66.028 63.200 0.346 0.000 1.105 286 S HN 0.021 nan 8.310 nan 0.000 0.470 287 V N 2.858 122.873 119.914 0.167 0.000 2.760 287 V HA 0.701 4.821 4.120 0.000 0.000 0.309 287 V C -2.170 173.849 176.094 -0.125 0.000 1.077 287 V CA -0.722 61.611 62.300 0.054 0.000 0.910 287 V CB 1.916 33.781 31.823 0.071 0.000 1.008 287 V HN 1.060 nan 8.190 nan 0.000 0.424 288 Y N 6.236 126.351 120.300 -0.308 0.000 2.491 288 Y HA 0.667 5.217 4.550 0.000 0.000 0.334 288 Y C -0.488 175.281 175.900 -0.218 0.000 0.969 288 Y CA -0.728 57.124 58.100 -0.414 0.000 1.241 288 Y CB 1.307 39.598 38.460 -0.282 0.000 1.105 288 Y HN 0.515 nan 8.280 nan 0.000 0.503 289 V N 7.721 127.333 119.914 -0.505 0.000 2.364 289 V HA 0.185 4.305 4.120 0.000 0.000 0.272 289 V C 0.352 176.220 176.094 -0.376 0.000 1.036 289 V CA 0.023 62.060 62.300 -0.439 0.000 0.880 289 V CB 1.110 32.554 31.823 -0.631 0.000 0.991 289 V HN 0.861 nan 8.190 nan 0.000 0.460 290 E N 3.445 123.463 120.200 -0.303 0.000 2.641 290 E HA 0.319 4.669 4.350 0.000 0.000 0.224 290 E C 0.637 177.182 176.600 -0.091 0.000 0.951 290 E CA -0.038 56.259 56.400 -0.171 0.000 1.102 290 E CB 1.167 30.669 29.700 -0.330 0.000 1.091 290 E HN 0.644 nan 8.360 nan 0.000 0.507 291 G N 0.320 108.976 108.800 -0.241 0.000 2.590 291 G HA2 0.577 4.537 3.960 0.000 0.000 0.310 291 G HA3 0.577 4.537 3.960 0.000 0.000 0.310 291 G C -0.172 174.490 174.900 -0.397 0.000 1.347 291 G CA -0.517 44.421 45.100 -0.271 0.000 0.963 291 G HN 0.554 nan 8.290 nan 0.000 0.494 292 G N 0.330 108.912 108.800 -0.364 0.000 3.438 292 G HA2 0.208 4.168 3.960 0.000 0.000 0.684 292 G HA3 0.208 4.168 3.960 0.000 0.000 0.684 292 G C 0.606 175.312 174.900 -0.322 0.000 1.192 292 G CA 0.433 45.370 45.100 -0.272 0.000 1.013 292 G HN 1.487 nan 8.290 nan 0.000 0.530 293 S N 1.434 117.057 115.700 -0.129 0.000 2.355 293 S HA 0.114 4.584 4.470 0.000 0.000 0.222 293 S C 2.826 177.428 174.600 0.003 0.000 1.031 293 S CA 2.265 60.449 58.200 -0.027 0.000 0.993 293 S CB -0.193 63.001 63.200 -0.010 0.000 0.859 293 S HN 2.090 nan 8.310 nan 0.000 0.453 294 A N 0.706 123.515 122.820 -0.018 0.000 1.968 294 A HA 0.091 4.411 4.320 0.000 0.000 0.217 294 A C 2.317 179.913 177.584 0.020 0.000 1.169 294 A CA 1.461 53.498 52.037 0.000 0.000 0.638 294 A CB -0.876 18.118 19.000 -0.011 0.000 0.812 294 A HN 0.457 nan 8.150 nan 0.000 0.446 295 V N -0.462 119.449 119.914 -0.005 0.000 2.407 295 V HA -0.283 3.837 4.120 0.000 0.000 0.248 295 V C 2.253 178.482 176.094 0.225 0.000 1.055 295 V CA 2.262 64.602 62.300 0.066 0.000 1.049 295 V CB -1.060 30.759 31.823 -0.008 0.000 0.662 295 V HN 0.738 nan 8.190 nan 0.000 0.455 296 H N -0.391 118.735 119.070 0.093 0.000 2.389 296 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 296 H C 2.341 177.710 175.328 0.069 0.000 1.081 296 H CA 0.818 56.901 56.048 0.058 0.000 1.345 296 H CB -0.143 29.616 29.762 -0.005 0.000 1.393 296 H HN 0.507 nan 8.280 nan 0.000 0.520 297 G N -0.225 108.674 108.800 0.165 0.000 2.422 297 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 297 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 297 G C 1.791 176.721 174.900 0.050 0.000 1.146 297 G CA 0.926 46.069 45.100 0.072 0.000 0.769 297 G HN 0.275 nan 8.290 nan 0.000 0.547 298 S N 0.458 116.196 115.700 0.064 0.000 2.382 298 S HA -0.025 4.445 4.470 0.000 0.000 0.228 298 S C 1.956 176.559 174.600 0.005 0.000 1.027 298 S CA 0.810 59.006 58.200 -0.007 0.000 0.991 298 S CB -0.359 62.803 63.200 -0.063 0.000 0.823 298 S HN 0.343 nan 8.310 nan 0.000 0.469 299 F N 1.176 121.140 119.950 0.023 0.000 2.186 299 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 299 F C 2.299 178.177 175.800 0.130 0.000 1.090 299 F CA 0.662 58.700 58.000 0.063 0.000 1.307 299 F CB -0.390 38.635 39.000 0.041 0.000 1.019 299 F HN 0.005 nan 8.300 nan 0.000 0.489 300 V N -0.243 119.807 119.914 0.228 0.000 2.379 300 V HA -0.253 3.867 4.120 0.000 0.000 0.245 300 V C 2.340 178.595 176.094 0.268 0.000 1.044 300 V CA 1.666 64.103 62.300 0.229 0.000 1.036 300 V CB -0.508 31.354 31.823 0.065 0.000 0.664 300 V HN 0.203 nan 8.190 nan 0.000 0.453 301 K N -0.266 120.168 120.400 0.057 0.000 2.147 301 K HA -0.184 4.136 4.320 0.000 0.000 0.205 301 K C 2.120 178.756 176.600 0.061 0.000 1.049 301 K CA 1.266 57.505 56.287 -0.080 0.000 0.936 301 K CB 0.026 32.406 32.500 -0.201 0.000 0.722 301 K HN 0.401 nan 8.250 nan 0.000 0.446 302 E N -0.939 119.302 120.200 0.069 0.000 2.216 302 E HA -0.044 4.306 4.350 0.000 0.000 0.192 302 E C 1.219 177.882 176.600 0.104 0.000 0.988 302 E CA 1.049 57.478 56.400 0.048 0.000 0.834 302 E CB 0.228 29.911 29.700 -0.029 0.000 0.772 302 E HN 0.546 nan 8.360 nan 0.000 0.479 303 G N 0.848 109.773 108.800 0.207 0.000 2.131 303 G HA2 -0.270 3.690 3.960 0.000 0.000 0.223 303 G HA3 -0.270 3.690 3.960 0.000 0.000 0.223 303 G C 0.463 175.396 174.900 0.054 0.000 0.990 303 G CA 0.194 45.386 45.100 0.154 0.000 0.671 303 G HN 0.275 nan 8.290 nan 0.000 0.521 304 C N 1.763 121.190 119.300 0.212 0.000 3.247 304 C HA 0.628 5.088 4.460 0.000 0.000 0.573 304 C C 0.236 175.459 174.990 0.389 0.000 1.106 304 C CA -0.031 59.114 59.018 0.211 0.000 1.209 304 C CB -2.776 25.058 27.740 0.157 0.000 1.460 304 C HN 0.715 nan 8.230 nan 0.000 0.634 305 F N -1.326 118.631 119.950 0.011 0.000 2.650 305 F HA 0.570 5.097 4.527 0.000 0.000 0.310 305 F C -0.063 175.578 175.800 -0.264 0.000 1.112 305 F CA -0.975 56.950 58.000 -0.126 0.000 0.986 305 F CB 1.066 39.988 39.000 -0.130 0.000 1.285 305 F HN -0.191 nan 8.300 nan 0.000 0.440 306 Q N 0.655 120.193 119.800 -0.437 0.000 2.352 306 Q HA 0.332 4.672 4.340 0.000 0.000 0.212 306 Q C -0.625 175.173 176.000 -0.336 0.000 0.888 306 Q CA 0.587 56.019 55.803 -0.618 0.000 0.934 306 Q CB 0.737 28.680 28.738 -1.326 0.000 1.093 306 Q HN 0.816 nan 8.270 nan 0.000 0.523 307 E N -0.205 119.912 120.200 -0.138 0.000 2.354 307 E HA 0.433 4.783 4.350 0.000 0.000 0.283 307 E C -1.682 174.874 176.600 -0.072 0.000 0.938 307 E CA -0.388 55.990 56.400 -0.037 0.000 0.777 307 E CB 1.655 31.355 29.700 0.001 0.000 1.222 307 E HN 0.110 nan 8.360 nan 0.000 0.423 308 I N 5.541 126.008 120.570 -0.171 0.000 2.466 308 I HA 0.514 4.684 4.170 0.000 0.000 0.289 308 I C -1.589 174.253 176.117 -0.458 0.000 1.026 308 I CA -0.852 60.187 61.300 -0.435 0.000 1.078 308 I CB 0.913 38.522 38.000 -0.651 0.000 1.249 308 I HN 0.567 nan 8.210 nan 0.000 0.429 309 I N 8.038 128.343 120.570 -0.442 0.000 2.439 309 I HA 0.361 4.531 4.170 0.000 0.000 0.283 309 I C -1.261 174.763 176.117 -0.155 0.000 1.023 309 I CA -0.446 60.653 61.300 -0.335 0.000 1.100 309 I CB 1.514 39.349 38.000 -0.274 0.000 1.238 309 I HN 0.368 nan 8.210 nan 0.000 0.445 310 F N 5.696 125.396 119.950 -0.417 0.000 2.467 310 F HA 0.453 4.980 4.527 0.000 0.000 0.336 310 F C -0.404 174.969 175.800 -0.711 0.000 1.123 310 F CA -1.420 56.269 58.000 -0.519 0.000 0.964 310 F CB 1.154 39.729 39.000 -0.708 0.000 1.136 310 F HN 0.231 nan 8.300 nan 0.000 0.447 311 Y N 3.319 123.510 120.300 -0.181 0.000 2.335 311 Y HA 0.463 5.013 4.550 -0.000 0.000 0.339 311 Y C -0.643 175.213 175.900 -0.074 0.000 0.987 311 Y CA -0.601 57.428 58.100 -0.118 0.000 1.140 311 Y CB 0.907 39.380 38.460 0.021 0.000 1.173 311 Y HN 0.251 nan 8.280 nan 0.000 0.486 312 F N 2.355 122.415 119.950 0.183 0.000 2.388 312 F HA 0.628 5.155 4.527 0.000 0.000 0.358 312 F C 0.452 176.312 175.800 0.099 0.000 1.122 312 F CA -1.654 56.411 58.000 0.109 0.000 1.056 312 F CB 0.837 39.880 39.000 0.071 0.000 1.155 312 F HN 0.515 nan 8.300 nan 0.000 0.461 313 A N 5.486 128.477 122.820 0.285 0.000 2.340 313 A HA 0.548 4.868 4.320 0.000 0.000 0.268 313 A C -2.091 175.565 177.584 0.119 0.000 1.100 313 A CA -1.405 50.735 52.037 0.171 0.000 0.803 313 A CB -0.076 19.007 19.000 0.138 0.000 1.043 313 A HN 0.511 nan 8.150 nan 0.000 0.488 314 P HA 0.172 nan 4.420 nan 0.000 0.225 314 P C -0.797 176.525 177.300 0.038 0.000 1.768 314 P CA 0.432 63.564 63.100 0.054 0.000 0.943 314 P CB -0.478 31.251 31.700 0.049 0.000 1.936 315 K N 0.874 121.295 120.400 0.035 0.000 2.435 315 K HA 0.616 4.936 4.320 0.000 0.000 0.251 315 K C -0.616 175.985 176.600 0.002 0.000 0.954 315 K CA -0.961 55.340 56.287 0.024 0.000 0.820 315 K CB 2.426 34.950 32.500 0.040 0.000 1.292 315 K HN 0.075 nan 8.250 nan 0.000 0.436 316 L N 3.463 124.684 121.223 -0.004 0.000 2.349 316 L HA 0.438 4.778 4.340 0.000 0.000 0.278 316 L C 0.582 177.445 176.870 -0.011 0.000 0.996 316 L CA -0.350 54.480 54.840 -0.018 0.000 0.825 316 L CB 1.324 43.370 42.059 -0.021 0.000 1.243 316 L HN 0.652 nan 8.230 nan 0.000 0.412 317 I N 1.370 121.931 120.570 -0.015 0.000 2.499 317 I HA 0.257 4.427 4.170 0.000 0.000 0.243 317 I C 1.314 177.421 176.117 -0.017 0.000 1.085 317 I CA 0.844 62.138 61.300 -0.011 0.000 1.422 317 I CB 0.021 38.016 38.000 -0.008 0.000 1.165 317 I HN 0.833 nan 8.210 nan 0.000 0.440 318 G N 0.497 109.282 108.800 -0.025 0.000 2.725 318 G HA2 0.177 4.137 3.960 0.000 0.000 0.220 318 G HA3 0.177 4.137 3.960 0.000 0.000 0.220 318 G C 0.160 175.041 174.900 -0.032 0.000 1.357 318 G CA -0.464 44.617 45.100 -0.030 0.000 0.866 318 G HN 1.209 nan 8.290 nan 0.000 0.548 319 G N -2.631 106.142 108.800 -0.045 0.000 3.307 319 G HA2 0.347 4.307 3.960 0.000 0.000 0.686 319 G HA3 0.347 4.307 3.960 0.000 0.000 0.686 319 G C 0.987 175.834 174.900 -0.087 0.000 0.983 319 G CA 1.042 46.106 45.100 -0.061 0.000 0.804 319 G HN 2.621 nan 8.290 nan 0.000 0.531 320 T N -0.208 114.240 114.554 -0.177 0.000 2.915 320 T HA -0.115 4.235 4.350 0.000 0.000 0.269 320 T C 1.455 176.049 174.700 -0.178 0.000 1.071 320 T CA 2.019 63.985 62.100 -0.223 0.000 1.132 320 T CB -0.174 68.489 68.868 -0.341 0.000 0.878 320 T HN 0.721 nan 8.240 nan 0.000 0.479 321 H N 0.955 120.019 119.070 -0.010 0.000 2.537 321 H HA 0.670 5.226 4.556 0.000 0.000 0.295 321 H C 0.566 175.886 175.328 -0.014 0.000 1.054 321 H CA -0.190 55.852 56.048 -0.011 0.000 1.156 321 H CB -0.615 29.140 29.762 -0.011 0.000 1.468 321 H HN 0.509 nan 8.280 nan 0.000 0.551 322 A N 2.624 125.482 122.820 0.063 0.000 2.309 322 A HA 0.410 4.730 4.320 0.000 0.000 0.298 322 A C -2.131 175.468 177.584 0.025 0.000 1.165 322 A CA -1.530 50.526 52.037 0.032 0.000 0.821 322 A CB 0.623 19.626 19.000 0.005 0.000 1.102 322 A HN -0.004 nan 8.150 nan 0.000 0.500 323 P HA 0.137 nan 4.420 nan 0.000 0.271 323 P C -0.076 177.224 177.300 0.001 0.000 1.226 323 P CA 0.159 63.264 63.100 0.009 0.000 0.765 323 P CB 0.948 32.648 31.700 -0.000 0.000 0.835 324 S N 3.100 118.802 115.700 0.003 0.000 2.707 324 S HA 0.299 4.769 4.470 0.000 0.000 0.276 324 S C 1.621 176.216 174.600 -0.008 0.000 1.179 324 S CA -0.926 57.271 58.200 -0.005 0.000 0.992 324 S CB 0.346 63.548 63.200 0.004 0.000 1.030 324 S HN 0.316 nan 8.310 nan 0.000 0.554 325 L N -0.337 120.866 121.223 -0.033 0.000 1.944 325 L HA -0.034 4.306 4.340 0.000 0.000 0.218 325 L C 0.298 177.194 176.870 0.043 0.000 1.075 325 L CA 1.259 56.060 54.840 -0.065 0.000 0.767 325 L CB -0.305 41.623 42.059 -0.217 0.000 0.890 325 L HN 0.550 nan 8.230 nan 0.000 0.434 326 I N -0.223 120.389 120.570 0.070 0.000 2.354 326 I HA 0.145 4.315 4.170 0.000 0.000 0.286 326 I C 0.698 176.849 176.117 0.058 0.000 1.007 326 I CA 0.016 61.374 61.300 0.096 0.000 1.167 326 I CB 0.770 38.839 38.000 0.115 0.000 1.320 326 I HN 0.199 nan 8.210 nan 0.000 0.458 327 S N 5.031 120.757 115.700 0.044 0.000 3.530 327 S HA 0.777 5.247 4.470 0.000 0.000 0.180 327 S C 0.966 175.566 174.600 0.001 0.000 0.889 327 S CA 0.222 58.433 58.200 0.019 0.000 1.478 327 S CB -0.301 62.906 63.200 0.012 0.000 0.612 327 S HN 1.017 nan 8.310 nan 0.000 0.615 328 G N 0.975 109.770 108.800 -0.009 0.000 2.601 328 G HA2 -0.210 3.750 3.960 0.000 0.000 0.261 328 G HA3 -0.210 3.750 3.960 0.000 0.000 0.261 328 G C 0.307 175.176 174.900 -0.052 0.000 1.289 328 G CA 0.441 45.523 45.100 -0.031 0.000 0.920 328 G HN 0.593 nan 8.290 nan 0.000 0.571 329 E N 1.147 121.295 120.200 -0.087 0.000 2.122 329 E HA 0.264 4.614 4.350 0.000 0.000 0.190 329 E C 1.816 178.333 176.600 -0.138 0.000 0.977 329 E CA 1.730 58.070 56.400 -0.100 0.000 0.820 329 E CB -0.651 28.983 29.700 -0.111 0.000 0.770 329 E HN 2.099 nan 8.360 nan 0.000 0.462 330 G N 0.920 109.576 108.800 -0.240 0.000 2.877 330 G HA2 -0.273 3.687 3.960 0.000 0.000 0.279 330 G HA3 -0.273 3.687 3.960 0.000 0.000 0.279 330 G C -0.557 174.088 174.900 -0.425 0.000 1.431 330 G CA -0.246 44.664 45.100 -0.315 0.000 0.883 330 G HN 0.129 nan 8.290 nan 0.000 0.547 331 F N 0.826 120.793 119.950 0.029 0.000 2.411 331 F HA 0.458 4.985 4.527 -0.000 0.000 0.350 331 F C 1.806 177.618 175.800 0.020 0.000 1.114 331 F CA -0.397 57.617 58.000 0.024 0.000 1.135 331 F CB 1.681 40.696 39.000 0.025 0.000 1.120 331 F HN 0.530 nan 8.300 nan 0.000 0.495 332 Q N 0.867 120.761 119.800 0.158 0.000 2.172 332 Q HA 0.017 4.357 4.340 0.000 0.000 0.200 332 Q C 0.035 176.093 176.000 0.097 0.000 0.964 332 Q CA 0.770 56.631 55.803 0.098 0.000 0.855 332 Q CB 0.184 28.958 28.738 0.061 0.000 0.918 332 Q HN 0.522 nan 8.270 nan 0.000 0.444 333 S N 0.181 115.950 115.700 0.114 0.000 2.473 333 S HA 0.237 4.707 4.470 0.000 0.000 0.307 333 S C 0.607 175.244 174.600 0.061 0.000 1.094 333 S CA -0.517 57.727 58.200 0.073 0.000 1.070 333 S CB 1.404 64.636 63.200 0.053 0.000 1.019 333 S HN 0.138 nan 8.310 nan 0.000 0.480 334 M N 2.616 122.239 119.600 0.037 0.000 2.346 334 M HA -0.120 4.360 4.480 0.000 0.000 0.263 334 M C 1.869 178.155 176.300 -0.023 0.000 1.064 334 M CA 1.424 56.731 55.300 0.011 0.000 1.083 334 M CB -1.133 31.474 32.600 0.011 0.000 1.399 334 M HN 0.724 nan 8.290 nan 0.000 0.435 335 K N -1.212 119.179 120.400 -0.015 0.000 2.486 335 K HA -0.056 4.264 4.320 0.000 0.000 0.194 335 K C 0.465 177.032 176.600 -0.057 0.000 1.033 335 K CA 0.962 57.231 56.287 -0.031 0.000 1.004 335 K CB 0.050 32.542 32.500 -0.014 0.000 0.798 335 K HN 0.201 nan 8.250 nan 0.000 0.495 336 D N 1.080 121.441 120.400 -0.065 0.000 2.407 336 D HA 0.044 4.684 4.640 0.000 0.000 0.208 336 D C -0.168 175.894 176.300 -0.396 0.000 1.083 336 D CA 0.031 53.962 54.000 -0.116 0.000 0.844 336 D CB 0.675 41.496 40.800 0.035 0.000 0.967 336 D HN -0.045 nan 8.370 nan 0.000 0.506 337 V N 3.820 123.508 119.914 -0.376 0.000 2.421 337 V HA 0.096 4.216 4.120 0.000 0.000 0.271 337 V C -1.899 173.945 176.094 -0.417 0.000 1.031 337 V CA -1.013 60.945 62.300 -0.571 0.000 1.032 337 V CB 0.358 32.047 31.823 -0.223 0.000 1.009 337 V HN -0.079 nan 8.190 nan 0.000 0.477 338 P HA 0.154 nan 4.420 nan 0.000 0.268 338 P C -0.516 176.684 177.300 -0.167 0.000 1.205 338 P CA -0.482 62.462 63.100 -0.259 0.000 0.771 338 P CB 0.497 32.065 31.700 -0.220 0.000 0.858 339 L N 4.178 125.322 121.223 -0.132 0.000 2.313 339 L HA 0.194 4.534 4.340 0.000 0.000 0.282 339 L C -0.431 176.368 176.870 -0.119 0.000 1.092 339 L CA 0.380 55.152 54.840 -0.113 0.000 0.831 339 L CB -0.416 41.588 42.059 -0.092 0.000 1.159 339 L HN 0.251 nan 8.230 nan 0.000 0.442 340 L N 3.784 124.920 121.223 -0.144 0.000 2.751 340 L HA 0.551 4.891 4.340 0.000 0.000 0.241 340 L C -0.249 176.497 176.870 -0.205 0.000 1.146 340 L CA -0.845 53.895 54.840 -0.167 0.000 0.879 340 L CB 0.937 42.876 42.059 -0.200 0.000 1.687 340 L HN 0.602 nan 8.230 nan 0.000 0.527 341 Q N 0.065 119.724 119.800 -0.235 0.000 2.280 341 Q HA 0.327 4.667 4.340 0.000 0.000 0.259 341 Q C -1.724 174.164 176.000 -0.187 0.000 0.964 341 Q CA -0.551 55.141 55.803 -0.186 0.000 0.844 341 Q CB 1.885 30.575 28.738 -0.081 0.000 1.334 341 Q HN 0.267 nan 8.270 nan 0.000 0.423 342 F N 1.624 121.564 119.950 -0.016 0.000 2.529 342 F HA 0.109 4.636 4.527 -0.000 0.000 0.365 342 F C 1.496 177.284 175.800 -0.020 0.000 1.102 342 F CA 0.705 58.691 58.000 -0.023 0.000 1.271 342 F CB 1.296 40.289 39.000 -0.011 0.000 1.120 342 F HN 0.583 nan 8.300 nan 0.000 0.579 343 T N 0.472 115.136 114.554 0.183 0.000 3.018 343 T HA 0.045 4.395 4.350 0.000 0.000 0.246 343 T C -0.627 174.120 174.700 0.079 0.000 1.026 343 T CA 0.467 62.625 62.100 0.097 0.000 1.081 343 T CB -0.062 68.840 68.868 0.057 0.000 0.970 343 T HN 0.676 nan 8.240 nan 0.000 0.475 344 D N -0.361 120.086 120.400 0.077 0.000 2.769 344 D HA 0.401 5.041 4.640 0.000 0.000 0.219 344 D C -1.966 174.328 176.300 -0.009 0.000 1.245 344 D CA -0.567 53.451 54.000 0.030 0.000 0.801 344 D CB 1.072 41.888 40.800 0.027 0.000 1.598 344 D HN -0.070 nan 8.370 nan 0.000 0.485 345 I N 2.710 123.261 120.570 -0.032 0.000 2.439 345 I HA 0.447 4.617 4.170 0.000 0.000 0.283 345 I C -0.418 175.679 176.117 -0.033 0.000 1.023 345 I CA -0.289 60.974 61.300 -0.062 0.000 1.100 345 I CB 1.997 39.940 38.000 -0.095 0.000 1.238 345 I HN 0.435 nan 8.210 nan 0.000 0.445 346 T N 1.762 116.300 114.554 -0.027 0.000 2.886 346 T HA 0.554 4.904 4.350 0.000 0.000 0.292 346 T C -0.684 174.026 174.700 0.016 0.000 1.012 346 T CA -0.895 61.205 62.100 -0.001 0.000 0.982 346 T CB 1.741 70.617 68.868 0.013 0.000 1.018 346 T HN 0.529 nan 8.240 nan 0.000 0.451 347 Q N 2.003 121.819 119.800 0.026 0.000 2.293 347 Q HA 0.502 4.842 4.340 0.000 0.000 0.251 347 Q C -1.011 175.025 176.000 0.061 0.000 0.930 347 Q CA -0.753 55.077 55.803 0.045 0.000 0.893 347 Q CB 0.526 29.284 28.738 0.034 0.000 1.215 347 Q HN 0.623 nan 8.270 nan 0.000 0.425 348 I N 4.527 125.150 120.570 0.088 0.000 2.493 348 I HA 0.338 4.508 4.170 0.000 0.000 0.279 348 I C 0.788 176.944 176.117 0.065 0.000 1.045 348 I CA 0.310 61.663 61.300 0.089 0.000 1.106 348 I CB 0.098 38.191 38.000 0.155 0.000 1.216 348 I HN 0.979 nan 8.210 nan 0.000 0.459 349 G N 7.623 116.445 108.800 0.038 0.000 2.556 349 G HA2 -0.325 3.635 3.960 0.000 0.000 0.283 349 G HA3 -0.325 3.635 3.960 0.000 0.000 0.283 349 G C 0.827 175.749 174.900 0.036 0.000 1.177 349 G CA 0.538 45.653 45.100 0.025 0.000 0.978 349 G HN 0.772 nan 8.290 nan 0.000 0.554 350 R N 0.960 121.483 120.500 0.039 0.000 2.317 350 R HA 0.276 4.616 4.340 0.000 0.000 0.208 350 R C -0.515 175.827 176.300 0.070 0.000 0.914 350 R CA 0.623 56.751 56.100 0.046 0.000 1.060 350 R CB 0.099 30.421 30.300 0.038 0.000 1.015 350 R HN 0.445 nan 8.270 nan 0.000 0.498 351 D N 1.090 121.544 120.400 0.090 0.000 2.326 351 D HA 0.361 5.001 4.640 0.000 0.000 0.251 351 D C -0.013 176.374 176.300 0.145 0.000 1.023 351 D CA -0.492 53.590 54.000 0.137 0.000 0.966 351 D CB 1.478 42.379 40.800 0.167 0.000 1.156 351 D HN -0.096 nan 8.370 nan 0.000 0.494 352 I N 0.501 121.173 120.570 0.171 0.000 2.474 352 I HA 0.263 4.433 4.170 0.000 0.000 0.294 352 I C 0.208 176.350 176.117 0.041 0.000 1.005 352 I CA -0.716 60.654 61.300 0.116 0.000 1.113 352 I CB 1.435 39.515 38.000 0.134 0.000 1.289 352 I HN 0.153 nan 8.210 nan 0.000 0.436 353 K N 6.960 127.328 120.400 -0.054 0.000 2.367 353 K HA 0.618 4.938 4.320 0.000 0.000 0.263 353 K C -1.503 174.956 176.600 -0.235 0.000 1.000 353 K CA -0.457 55.664 56.287 -0.277 0.000 0.891 353 K CB 1.002 33.335 32.500 -0.277 0.000 1.117 353 K HN 0.535 nan 8.250 nan 0.000 0.443 354 L N 3.250 124.300 121.223 -0.289 0.000 2.317 354 L HA 0.493 4.833 4.340 0.000 0.000 0.281 354 L C 0.097 176.873 176.870 -0.155 0.000 1.024 354 L CA -0.839 53.907 54.840 -0.158 0.000 0.810 354 L CB 1.896 43.908 42.059 -0.079 0.000 1.240 354 L HN 0.691 nan 8.230 nan 0.000 0.427 355 T N 0.416 114.949 114.554 -0.035 0.000 2.916 355 T HA 0.867 5.217 4.350 0.000 0.000 0.298 355 T C -0.802 173.917 174.700 0.032 0.000 1.031 355 T CA -0.449 61.610 62.100 -0.068 0.000 0.993 355 T CB 2.112 70.948 68.868 -0.053 0.000 1.045 355 T HN 0.801 nan 8.240 nan 0.000 0.454 356 A N 3.000 125.775 122.820 -0.076 0.000 2.532 356 A HA 0.969 5.289 4.320 0.000 0.000 0.290 356 A C -1.109 176.427 177.584 -0.081 0.000 1.143 356 A CA -1.031 50.947 52.037 -0.099 0.000 0.728 356 A CB 1.660 20.497 19.000 -0.273 0.000 1.317 356 A HN 0.898 nan 8.150 nan 0.000 0.414 357 K N 0.174 120.525 120.400 -0.082 0.000 2.527 357 K HA 0.503 4.823 4.320 0.000 0.000 0.260 357 K C -2.994 173.543 176.600 -0.105 0.000 0.937 357 K CA -1.773 54.473 56.287 -0.069 0.000 0.826 357 K CB 2.254 34.725 32.500 -0.048 0.000 1.359 357 K HN 0.374 nan 8.250 nan 0.000 0.434 358 P HA -0.119 nan 4.420 nan 0.000 0.270 358 P C -0.518 176.698 177.300 -0.139 0.000 1.216 358 P CA 0.701 63.680 63.100 -0.203 0.000 0.788 358 P CB 0.282 31.774 31.700 -0.346 0.000 0.883 359 T N 0.000 114.476 114.554 -0.131 0.000 3.816 359 T HA 0.000 4.350 4.350 0.000 0.000 0.228 359 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 359 T CB 0.000 68.819 68.868 -0.082 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658