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 1szc_1_A DATA FIRST_RESID -2 DATA SEQUENCE MASMSVSTAS TEMSVRKIAA HMKSNPNAKV IFMVGAGIST SCGIPDFRSP DATA SEQUENCE GTGLYHNLAR LKLPYPEAVF DVDFFQSDPL PFYTLAKELY PGNFRPSKFH DATA SEQUENCE YLLKLFQDKD VLKRVYTQNI DTLERQAGVK DDLIIEAHGS FAHCHCIGCG DATA SEQUENCE KVYPPQVFKS KLAEHPIKDF VKCDVCGELV KPAIVFFGED LPDSFSETWL DATA SEQUENCE NDSEWLREKI TTXXXXXQQP LVIVVGTSLA VYPFASLPEE IPRKVKRVLC DATA SEQUENCE NLETVGDFKA NKRPTDLIVH QYSDEFAEQL VEELGWQEDF EKILTA 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.344 176.300 0.073 0.000 1.140 -2 M CA 0.000 55.349 55.300 0.081 0.000 0.988 -2 M CB 0.000 32.643 32.600 0.071 0.000 1.302 -1 A N 1.594 124.443 122.820 0.049 0.000 2.477 -1 A HA 0.637 4.957 4.320 -0.001 0.000 0.246 -1 A C 0.347 177.949 177.584 0.030 0.000 1.078 -1 A CA 0.530 52.594 52.037 0.045 0.000 0.770 -1 A CB -0.061 18.958 19.000 0.031 0.000 1.011 -1 A HN 0.675 nan 8.150 nan 0.000 0.494 0 S N 1.810 117.537 115.700 0.045 0.000 2.667 0 S HA 0.872 5.341 4.470 -0.001 0.000 0.292 0 S C -0.425 174.206 174.600 0.051 0.000 1.126 0 S CA -0.411 57.803 58.200 0.023 0.000 0.881 0 S CB 1.493 64.730 63.200 0.063 0.000 1.132 0 S HN 1.359 nan 8.310 nan 0.000 0.492 1 M N -0.229 119.409 119.600 0.063 0.000 2.664 1 M HA 0.662 5.141 4.480 -0.001 0.000 0.279 1 M C -0.432 176.013 176.300 0.242 0.000 1.275 1 M CA -0.752 54.619 55.300 0.119 0.000 0.829 1 M CB 1.620 34.273 32.600 0.087 0.000 1.727 1 M HN 0.579 nan 8.290 nan 0.000 0.459 2 S N 0.176 115.998 115.700 0.203 0.000 2.585 2 S HA 0.192 4.662 4.470 -0.001 0.000 0.273 2 S C 0.680 175.414 174.600 0.224 0.000 1.339 2 S CA -0.371 57.950 58.200 0.202 0.000 1.028 2 S CB 1.321 64.586 63.200 0.109 0.000 0.906 2 S HN 0.656 nan 8.310 nan 0.000 0.528 3 V N 3.610 123.535 119.914 0.017 0.000 2.515 3 V HA 0.100 4.219 4.120 -0.001 0.000 0.250 3 V C 0.816 176.884 176.094 -0.044 0.000 1.058 3 V CA 2.139 64.324 62.300 -0.191 0.000 1.064 3 V CB -0.319 31.143 31.823 -0.601 0.000 0.675 3 V HN 0.955 nan 8.190 nan 0.000 0.461 4 S N -2.815 112.875 115.700 -0.016 0.000 2.794 4 S HA 0.231 4.701 4.470 -0.001 0.000 0.299 4 S C 0.745 175.357 174.600 0.020 0.000 1.179 4 S CA 0.392 58.591 58.200 -0.001 0.000 0.838 4 S CB 1.097 64.282 63.200 -0.024 0.000 1.206 4 S HN 0.084 nan 8.310 nan 0.000 0.523 5 T N 0.283 114.847 114.554 0.017 0.000 2.962 5 T HA 0.230 4.579 4.350 -0.001 0.000 0.270 5 T C 0.842 175.555 174.700 0.021 0.000 1.088 5 T CA 1.018 63.131 62.100 0.021 0.000 1.127 5 T CB -1.187 67.691 68.868 0.017 0.000 0.883 5 T HN 1.025 nan 8.240 nan 0.000 0.493 6 A N 1.024 123.855 122.820 0.017 0.000 2.462 6 A HA 0.526 4.845 4.320 -0.001 0.000 0.243 6 A C 0.469 178.069 177.584 0.027 0.000 1.076 6 A CA -0.207 51.842 52.037 0.020 0.000 0.773 6 A CB 0.244 19.256 19.000 0.020 0.000 1.010 6 A HN 0.374 nan 8.150 nan 0.000 0.493 7 S N -0.023 115.693 115.700 0.028 0.000 2.554 7 S HA 0.448 4.917 4.470 -0.001 0.000 0.278 7 S C 1.185 175.806 174.600 0.034 0.000 1.242 7 S CA 0.084 58.303 58.200 0.033 0.000 1.051 7 S CB 0.593 63.810 63.200 0.028 0.000 0.986 7 S HN 1.058 nan 8.310 nan 0.000 0.502 8 T N 1.069 115.650 114.554 0.045 0.000 3.054 8 T HA 0.275 4.625 4.350 -0.001 0.000 0.255 8 T C 1.018 175.750 174.700 0.052 0.000 1.035 8 T CA -0.192 61.939 62.100 0.052 0.000 0.941 8 T CB -0.139 68.776 68.868 0.078 0.000 1.026 8 T HN 0.693 nan 8.240 nan 0.000 0.533 9 E N 1.358 121.581 120.200 0.038 0.000 2.130 9 E HA -0.123 4.226 4.350 -0.001 0.000 0.196 9 E C 1.844 178.453 176.600 0.015 0.000 0.998 9 E CA 1.233 57.646 56.400 0.022 0.000 0.806 9 E CB -0.234 29.475 29.700 0.016 0.000 0.738 9 E HN 0.367 nan 8.360 nan 0.000 0.459 10 M N 0.366 119.977 119.600 0.018 0.000 2.099 10 M HA -0.092 4.387 4.480 -0.001 0.000 0.262 10 M C 2.408 178.719 176.300 0.020 0.000 1.067 10 M CA 1.287 56.596 55.300 0.014 0.000 1.124 10 M CB -0.887 31.721 32.600 0.013 0.000 1.353 10 M HN -0.037 nan 8.290 nan 0.000 0.410 11 S N 0.480 116.197 115.700 0.027 0.000 2.368 11 S HA -0.084 4.386 4.470 -0.001 0.000 0.225 11 S C 2.148 176.782 174.600 0.057 0.000 1.030 11 S CA 1.161 59.381 58.200 0.034 0.000 0.999 11 S CB -0.354 62.862 63.200 0.027 0.000 0.844 11 S HN 0.263 nan 8.310 nan 0.000 0.459 12 V N 1.880 121.834 119.914 0.067 0.000 2.407 12 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 12 V C 2.451 178.551 176.094 0.009 0.000 1.055 12 V CA 1.796 64.132 62.300 0.061 0.000 1.049 12 V CB -0.647 31.181 31.823 0.010 0.000 0.662 12 V HN 0.392 nan 8.190 nan 0.000 0.455 13 R N 0.433 120.932 120.500 -0.001 0.000 2.091 13 R HA -0.211 4.128 4.340 -0.001 0.000 0.238 13 R C 2.356 178.656 176.300 0.000 0.000 1.136 13 R CA 1.755 57.846 56.100 -0.016 0.000 0.959 13 R CB -0.200 30.093 30.300 -0.013 0.000 0.856 13 R HN 0.478 nan 8.270 nan 0.000 0.437 14 K N 0.187 120.600 120.400 0.022 0.000 2.063 14 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 14 K C 2.089 178.727 176.600 0.062 0.000 1.048 14 K CA 1.879 58.190 56.287 0.040 0.000 0.928 14 K CB -0.217 32.309 32.500 0.043 0.000 0.713 14 K HN 0.275 nan 8.250 nan 0.000 0.442 15 I N 0.984 121.590 120.570 0.059 0.000 2.179 15 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 15 I C 2.546 178.700 176.117 0.061 0.000 1.088 15 I CA 1.234 62.580 61.300 0.077 0.000 1.357 15 I CB -0.478 37.584 38.000 0.102 0.000 1.051 15 I HN 0.152 nan 8.210 nan 0.000 0.409 16 A N 0.720 123.535 122.820 -0.008 0.000 1.972 16 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 16 A C 2.529 180.085 177.584 -0.047 0.000 1.169 16 A CA 1.756 53.745 52.037 -0.080 0.000 0.635 16 A CB -0.711 18.206 19.000 -0.139 0.000 0.810 16 A HN 0.446 nan 8.150 nan 0.000 0.446 17 A N -1.054 121.763 122.820 -0.005 0.000 1.930 17 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 17 A C 1.978 179.576 177.584 0.024 0.000 1.175 17 A CA 1.914 53.951 52.037 0.000 0.000 0.627 17 A CB -0.831 18.175 19.000 0.011 0.000 0.815 17 A HN 0.770 nan 8.150 nan 0.000 0.443 18 H N -0.722 118.339 119.070 -0.015 0.000 2.353 18 H HA -0.031 4.524 4.556 -0.001 0.000 0.300 18 H C 1.983 177.309 175.328 -0.003 0.000 1.090 18 H CA 2.210 58.258 56.048 -0.001 0.000 1.327 18 H CB -0.175 29.597 29.762 0.017 0.000 1.383 18 H HN 0.431 nan 8.280 nan 0.000 0.508 19 M N -0.063 119.615 119.600 0.130 0.000 2.175 19 M HA -0.112 4.368 4.480 -0.001 0.000 0.264 19 M C 2.179 178.471 176.300 -0.013 0.000 1.063 19 M CA 1.453 56.792 55.300 0.065 0.000 1.119 19 M CB 0.043 32.653 32.600 0.017 0.000 1.377 19 M HN 0.185 nan 8.290 nan 0.000 0.415 20 K N -0.296 120.078 120.400 -0.044 0.000 2.097 20 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 20 K C 2.024 178.595 176.600 -0.047 0.000 1.049 20 K CA 1.389 57.648 56.287 -0.048 0.000 0.933 20 K CB -0.066 32.399 32.500 -0.059 0.000 0.717 20 K HN 0.189 nan 8.250 nan 0.000 0.442 21 S N 0.898 116.552 115.700 -0.077 0.000 2.436 21 S HA 0.017 4.487 4.470 -0.001 0.000 0.228 21 S C 0.632 175.168 174.600 -0.106 0.000 1.014 21 S CA 0.610 58.752 58.200 -0.097 0.000 0.950 21 S CB 0.061 63.179 63.200 -0.135 0.000 0.784 21 S HN 0.275 nan 8.310 nan 0.000 0.504 22 N N 1.788 120.416 118.700 -0.119 0.000 2.990 22 N HA 0.187 4.926 4.740 -0.001 0.000 0.288 22 N C -2.294 173.213 175.510 -0.005 0.000 1.624 22 N CA -1.134 51.867 53.050 -0.082 0.000 0.961 22 N CB 1.217 39.623 38.487 -0.135 0.000 1.259 22 N HN 0.267 nan 8.380 nan 0.000 0.489 23 P HA -0.097 nan 4.420 nan 0.000 0.221 23 P C 0.252 177.586 177.300 0.057 0.000 1.145 23 P CA 1.267 64.391 63.100 0.039 0.000 0.795 23 P CB 0.411 32.129 31.700 0.030 0.000 0.775 24 N N -0.701 118.028 118.700 0.048 0.000 2.235 24 N HA 0.249 4.989 4.740 -0.001 0.000 0.209 24 N C 0.361 175.929 175.510 0.098 0.000 1.122 24 N CA -0.134 52.955 53.050 0.065 0.000 0.845 24 N CB 0.137 38.651 38.487 0.045 0.000 1.004 24 N HN 0.154 nan 8.380 nan 0.000 0.499 25 A N 0.325 123.210 122.820 0.108 0.000 2.279 25 A HA 0.584 4.904 4.320 -0.001 0.000 0.303 25 A C 0.182 177.907 177.584 0.235 0.000 1.108 25 A CA -0.322 51.813 52.037 0.162 0.000 0.830 25 A CB 1.028 20.113 19.000 0.141 0.000 1.106 25 A HN 0.085 nan 8.150 nan 0.000 0.493 26 K N -0.315 120.303 120.400 0.363 0.000 2.350 26 K HA 0.693 5.012 4.320 -0.001 0.000 0.241 26 K C -1.408 175.422 176.600 0.382 0.000 0.994 26 K CA -0.732 55.775 56.287 0.367 0.000 0.839 26 K CB 2.285 35.003 32.500 0.362 0.000 1.244 26 K HN 0.402 nan 8.250 nan 0.000 0.443 27 V N 2.124 122.228 119.914 0.316 0.000 2.715 27 V HA 0.474 4.594 4.120 -0.001 0.000 0.310 27 V C -0.488 175.701 176.094 0.158 0.000 1.054 27 V CA -0.862 61.564 62.300 0.210 0.000 0.928 27 V CB 1.765 33.684 31.823 0.160 0.000 1.007 27 V HN 0.585 nan 8.190 nan 0.000 0.437 28 I N 3.602 124.222 120.570 0.083 0.000 2.378 28 I HA 0.468 4.638 4.170 -0.001 0.000 0.291 28 I C -1.081 175.067 176.117 0.051 0.000 0.992 28 I CA -0.197 61.206 61.300 0.172 0.000 1.154 28 I CB 1.501 39.669 38.000 0.281 0.000 1.315 28 I HN 0.422 nan 8.210 nan 0.000 0.448 29 F N 6.044 126.134 119.950 0.233 0.000 2.422 29 F HA 0.572 5.099 4.527 -0.001 0.000 0.333 29 F C 0.145 176.098 175.800 0.254 0.000 1.095 29 F CA -0.549 57.581 58.000 0.217 0.000 1.038 29 F CB 1.612 40.732 39.000 0.199 0.000 1.156 29 F HN 0.187 nan 8.300 nan 0.000 0.483 30 M N 4.685 124.515 119.600 0.383 0.000 2.093 30 M HA 0.530 5.009 4.480 -0.001 0.000 0.297 30 M C -1.196 175.304 176.300 0.332 0.000 0.938 30 M CA -0.786 54.727 55.300 0.355 0.000 0.920 30 M CB 1.833 34.499 32.600 0.110 0.000 1.517 30 M HN 0.406 nan 8.290 nan 0.000 0.427 31 V N 0.098 120.203 119.914 0.317 0.000 3.001 31 V HA 1.135 5.254 4.120 -0.001 0.000 0.314 31 V C -0.290 175.761 176.094 -0.071 0.000 1.099 31 V CA -0.347 62.010 62.300 0.094 0.000 0.989 31 V CB 1.730 33.596 31.823 0.072 0.000 1.040 31 V HN 0.863 nan 8.190 nan 0.000 0.434 32 G N -0.063 108.660 108.800 -0.129 0.000 3.176 32 G HA2 0.650 4.609 3.960 -0.001 0.000 0.272 32 G HA3 0.650 4.609 3.960 -0.001 0.000 0.272 32 G C 0.723 175.546 174.900 -0.128 0.000 1.349 32 G CA -0.199 44.794 45.100 -0.178 0.000 0.953 32 G HN 1.460 nan 8.290 nan 0.000 0.559 33 A N -0.788 121.974 122.820 -0.098 0.000 2.032 33 A HA 0.060 4.379 4.320 -0.001 0.000 0.221 33 A C 2.522 180.069 177.584 -0.063 0.000 1.165 33 A CA 2.628 54.631 52.037 -0.056 0.000 0.645 33 A CB -1.078 17.911 19.000 -0.019 0.000 0.807 33 A HN 1.385 nan 8.150 nan 0.000 0.453 34 G N 0.934 109.680 108.800 -0.089 0.000 2.442 34 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.219 34 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.219 34 G C 1.432 176.258 174.900 -0.124 0.000 1.141 34 G CA 1.197 46.240 45.100 -0.096 0.000 0.763 34 G HN 1.003 nan 8.290 nan 0.000 0.554 35 I N -2.171 118.282 120.570 -0.196 0.000 3.176 35 I HA 0.197 4.366 4.170 -0.001 0.000 0.275 35 I C 1.558 177.637 176.117 -0.064 0.000 1.298 35 I CA 1.024 62.169 61.300 -0.259 0.000 1.445 35 I CB 0.322 38.036 38.000 -0.476 0.000 1.075 35 I HN -0.038 nan 8.210 nan 0.000 0.482 36 S N 0.372 116.083 115.700 0.019 0.000 2.559 36 S HA 0.033 4.503 4.470 -0.001 0.000 0.226 36 S C 1.784 176.393 174.600 0.015 0.000 1.000 36 S CA 0.558 58.821 58.200 0.105 0.000 0.948 36 S CB 0.118 63.362 63.200 0.073 0.000 0.870 36 S HN 0.704 nan 8.310 nan 0.000 0.497 37 T N 1.349 115.901 114.554 -0.004 0.000 2.720 37 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 37 T C 2.018 176.719 174.700 0.001 0.000 1.037 37 T CA 1.772 63.866 62.100 -0.011 0.000 1.144 37 T CB -0.776 68.089 68.868 -0.006 0.000 0.864 37 T HN 0.444 nan 8.240 nan 0.000 0.444 38 S N 0.481 116.191 115.700 0.017 0.000 2.507 38 S HA -0.056 4.414 4.470 -0.001 0.000 0.235 38 S C 1.988 176.624 174.600 0.060 0.000 0.988 38 S CA 0.624 58.839 58.200 0.025 0.000 0.944 38 S CB -1.379 61.841 63.200 0.033 0.000 0.762 38 S HN 0.700 nan 8.310 nan 0.000 0.526 39 C N 1.078 120.417 119.300 0.065 0.000 2.562 39 C HA 0.526 4.986 4.460 -0.001 0.000 0.266 39 C C 2.129 177.199 174.990 0.133 0.000 1.382 39 C CA -0.161 58.914 59.018 0.094 0.000 1.742 39 C CB -1.471 26.300 27.740 0.052 0.000 1.812 39 C HN 0.853 nan 8.230 nan 0.000 0.559 40 G N 0.895 109.738 108.800 0.072 0.000 2.141 40 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.242 40 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.242 40 G C -0.000 174.942 174.900 0.072 0.000 0.982 40 G CA -0.295 44.876 45.100 0.119 0.000 0.662 40 G HN 0.580 nan 8.290 nan 0.000 0.527 41 I N 3.091 123.530 120.570 -0.217 0.000 2.587 41 I HA 0.165 4.334 4.170 -0.001 0.000 0.284 41 I C -1.034 175.010 176.117 -0.122 0.000 1.134 41 I CA -1.376 59.627 61.300 -0.496 0.000 1.410 41 I CB 0.637 38.275 38.000 -0.603 0.000 1.392 41 I HN 0.021 nan 8.210 nan 0.000 0.545 42 P HA 0.036 nan 4.420 nan 0.000 0.276 42 P C -0.787 176.574 177.300 0.102 0.000 1.235 42 P CA -0.257 62.892 63.100 0.082 0.000 0.772 42 P CB 0.939 32.726 31.700 0.144 0.000 0.871 43 D N 3.055 123.505 120.400 0.085 0.000 2.325 43 D HA 0.024 4.663 4.640 -0.001 0.000 0.251 43 D C 1.151 177.526 176.300 0.125 0.000 1.196 43 D CA -0.507 53.553 54.000 0.100 0.000 0.866 43 D CB 0.236 41.032 40.800 -0.007 0.000 1.101 43 D HN 0.317 nan 8.370 nan 0.000 0.476 44 F N 3.140 123.139 119.950 0.081 0.000 2.408 44 F HA -0.019 4.508 4.527 -0.001 0.000 0.300 44 F C 1.492 177.382 175.800 0.150 0.000 1.090 44 F CA 0.460 58.515 58.000 0.091 0.000 1.427 44 F CB -0.111 38.915 39.000 0.044 0.000 1.070 44 F HN 0.176 nan 8.300 nan 0.000 0.549 45 R N 0.253 120.397 120.500 -0.594 0.000 2.317 45 R HA 0.144 4.483 4.340 -0.001 0.000 0.208 45 R C 0.559 176.735 176.300 -0.207 0.000 0.914 45 R CA 0.359 56.199 56.100 -0.434 0.000 1.060 45 R CB 0.158 30.098 30.300 -0.600 0.000 1.015 45 R HN 0.231 nan 8.270 nan 0.000 0.498 46 S N 1.648 117.231 115.700 -0.195 0.000 2.429 46 S HA 0.367 4.837 4.470 -0.001 0.000 0.302 46 S C -2.432 171.842 174.600 -0.544 0.000 1.115 46 S CA -2.133 55.887 58.200 -0.300 0.000 1.095 46 S CB 1.028 64.132 63.200 -0.160 0.000 0.987 46 S HN -0.154 nan 8.310 nan 0.000 0.474 47 P HA 0.291 nan 4.420 nan 0.000 0.271 47 P C 0.972 178.125 177.300 -0.245 0.000 1.244 47 P CA 0.767 63.265 63.100 -1.003 0.000 0.793 47 P CB 0.251 31.529 31.700 -0.703 0.000 0.984 48 G N -1.377 107.543 108.800 0.200 0.000 2.184 48 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.264 48 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.264 48 G C 0.395 175.387 174.900 0.154 0.000 0.975 48 G CA 0.484 45.690 45.100 0.178 0.000 0.642 48 G HN 0.759 nan 8.290 nan 0.000 0.536 49 T N -0.278 114.371 114.554 0.158 0.000 2.824 49 T HA 0.569 4.918 4.350 -0.001 0.000 0.280 49 T C 1.700 176.563 174.700 0.271 0.000 0.995 49 T CA 0.798 62.994 62.100 0.160 0.000 1.009 49 T CB 1.101 70.033 68.868 0.107 0.000 0.955 49 T HN 0.777 nan 8.240 nan 0.000 0.452 50 G N 3.283 112.210 108.800 0.213 0.000 2.442 50 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.219 50 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.219 50 G C 1.432 176.455 174.900 0.205 0.000 1.141 50 G CA 0.842 46.068 45.100 0.211 0.000 0.763 50 G HN 0.602 nan 8.290 nan 0.000 0.554 51 L N -0.285 121.044 121.223 0.178 0.000 2.012 51 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 51 L C 2.514 179.467 176.870 0.139 0.000 1.073 51 L CA 2.099 57.029 54.840 0.150 0.000 0.748 51 L CB -0.997 41.159 42.059 0.162 0.000 0.891 51 L HN 0.379 nan 8.230 nan 0.000 0.431 52 Y N -0.162 120.143 120.300 0.009 0.000 2.114 52 Y HA -0.359 4.191 4.550 -0.001 0.000 0.282 52 Y C 2.581 178.386 175.900 -0.159 0.000 1.165 52 Y CA 2.398 60.433 58.100 -0.109 0.000 1.148 52 Y CB -0.459 37.855 38.460 -0.244 0.000 0.972 52 Y HN 0.460 nan 8.280 nan 0.000 0.504 53 H N -0.496 118.713 119.070 0.230 0.000 2.423 53 H HA -0.116 4.439 4.556 -0.001 0.000 0.297 53 H C 1.945 177.276 175.328 0.004 0.000 1.075 53 H CA 1.386 57.499 56.048 0.109 0.000 1.342 53 H CB -0.107 29.755 29.762 0.167 0.000 1.395 53 H HN 0.359 nan 8.280 nan 0.000 0.530 54 N N 0.334 119.103 118.700 0.115 0.000 2.142 54 N HA -0.093 4.646 4.740 -0.001 0.000 0.186 54 N C 1.825 177.335 175.510 0.000 0.000 1.023 54 N CA 0.750 53.838 53.050 0.064 0.000 0.852 54 N CB -0.145 38.384 38.487 0.069 0.000 0.998 54 N HN 0.330 nan 8.380 nan 0.000 0.424 55 L N 0.633 121.822 121.223 -0.058 0.000 2.093 55 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 55 L C 2.417 179.188 176.870 -0.165 0.000 1.085 55 L CA 0.993 55.767 54.840 -0.110 0.000 0.755 55 L CB -0.466 41.500 42.059 -0.155 0.000 0.904 55 L HN 0.101 nan 8.230 nan 0.000 0.435 56 A N 0.326 122.993 122.820 -0.255 0.000 1.898 56 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 56 A C 2.366 179.901 177.584 -0.081 0.000 1.181 56 A CA 1.330 53.226 52.037 -0.234 0.000 0.620 56 A CB -0.442 18.371 19.000 -0.312 0.000 0.819 56 A HN 0.321 nan 8.150 nan 0.000 0.442 57 R N -0.503 119.982 120.500 -0.026 0.000 2.120 57 R HA -0.014 4.326 4.340 -0.001 0.000 0.234 57 R C 1.405 177.713 176.300 0.013 0.000 1.123 57 R CA 1.210 57.318 56.100 0.014 0.000 0.975 57 R CB -0.467 29.855 30.300 0.038 0.000 0.866 57 R HN 0.469 nan 8.270 nan 0.000 0.446 58 L N 0.957 122.184 121.223 0.007 0.000 2.627 58 L HA 0.033 4.372 4.340 -0.001 0.000 0.233 58 L C 0.163 177.059 176.870 0.044 0.000 1.144 58 L CA 0.263 55.123 54.840 0.032 0.000 0.892 58 L CB 0.060 42.148 42.059 0.048 0.000 1.039 58 L HN 0.120 nan 8.230 nan 0.000 0.442 59 K N -0.898 119.510 120.400 0.014 0.000 3.423 59 K HA -0.184 4.135 4.320 -0.001 0.000 0.306 59 K C 0.012 176.616 176.600 0.005 0.000 1.331 59 K CA 0.446 56.748 56.287 0.024 0.000 0.905 59 K CB -2.083 30.456 32.500 0.064 0.000 1.332 59 K HN 0.199 nan 8.250 nan 0.000 0.473 60 L N 3.528 124.698 121.223 -0.088 0.000 2.513 60 L HA 0.067 4.406 4.340 -0.001 0.000 0.272 60 L C -0.337 176.350 176.870 -0.304 0.000 1.187 60 L CA -0.555 54.100 54.840 -0.309 0.000 0.895 60 L CB 0.475 42.319 42.059 -0.359 0.000 1.147 60 L HN -0.043 nan 8.230 nan 0.000 0.483 61 P HA -0.124 nan 4.420 nan 0.000 0.217 61 P C -0.974 176.306 177.300 -0.033 0.000 1.150 61 P CA 1.347 64.357 63.100 -0.149 0.000 0.832 61 P CB -0.030 31.629 31.700 -0.069 0.000 0.787 62 Y N -7.024 113.150 120.300 -0.209 0.000 2.604 62 Y HA 0.520 5.069 4.550 -0.001 0.000 0.331 62 Y C -2.418 173.389 175.900 -0.155 0.000 1.158 62 Y CA -2.686 55.321 58.100 -0.154 0.000 1.056 62 Y CB -0.515 37.876 38.460 -0.116 0.000 1.330 62 Y HN -0.402 nan 8.280 nan 0.000 0.457 63 P HA -0.221 nan 4.420 nan 0.000 0.216 63 P C 0.636 178.082 177.300 0.243 0.000 1.167 63 P CA 2.651 65.815 63.100 0.108 0.000 0.914 63 P CB 0.250 31.956 31.700 0.011 0.000 0.793 64 E N -1.106 119.286 120.200 0.320 0.000 2.515 64 E HA -0.014 4.336 4.350 -0.001 0.000 0.201 64 E C 1.772 178.384 176.600 0.019 0.000 1.071 64 E CA 0.432 57.019 56.400 0.312 0.000 0.880 64 E CB -0.359 29.415 29.700 0.124 0.000 0.828 64 E HN 0.215 nan 8.360 nan 0.000 0.540 65 A N 0.704 123.236 122.820 -0.479 0.000 2.119 65 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 65 A C 2.211 179.499 177.584 -0.493 0.000 1.153 65 A CA 0.435 52.026 52.037 -0.743 0.000 0.692 65 A CB -0.170 17.879 19.000 -1.585 0.000 0.799 65 A HN 0.229 nan 8.150 nan 0.000 0.458 66 V N -1.510 118.114 119.914 -0.482 0.000 2.970 66 V HA -0.001 4.118 4.120 -0.001 0.000 0.260 66 V C 0.796 176.454 176.094 -0.727 0.000 1.100 66 V CA 1.218 63.215 62.300 -0.504 0.000 1.122 66 V CB -0.555 30.859 31.823 -0.682 0.000 0.721 66 V HN 0.565 nan 8.190 nan 0.000 0.483 67 F N 0.150 119.830 119.950 -0.451 0.000 2.928 67 F HA 0.400 4.927 4.527 -0.001 0.000 0.337 67 F C 0.100 175.584 175.800 -0.526 0.000 1.259 67 F CA -0.689 56.684 58.000 -1.044 0.000 1.267 67 F CB 0.649 39.325 39.000 -0.540 0.000 0.986 67 F HN 0.153 nan 8.300 nan 0.000 0.507 68 D N -0.277 120.099 120.400 -0.040 0.000 2.492 68 D HA 0.313 4.952 4.640 -0.001 0.000 0.248 68 D C 0.820 177.415 176.300 0.492 0.000 1.101 68 D CA -0.379 53.799 54.000 0.295 0.000 0.840 68 D CB 1.940 42.884 40.800 0.239 0.000 1.209 68 D HN -0.067 nan 8.370 nan 0.000 0.524 69 V N 3.385 123.608 119.914 0.515 0.000 2.287 69 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 69 V C 1.521 177.798 176.094 0.304 0.000 1.053 69 V CA 1.732 64.263 62.300 0.385 0.000 1.027 69 V CB -0.446 31.488 31.823 0.185 0.000 0.646 69 V HN 0.673 nan 8.190 nan 0.000 0.447 70 D N -0.545 119.999 120.400 0.240 0.000 2.123 70 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 70 D C 1.880 178.268 176.300 0.147 0.000 0.992 70 D CA 1.387 55.484 54.000 0.162 0.000 0.833 70 D CB -0.342 40.549 40.800 0.151 0.000 0.954 70 D HN 0.463 nan 8.370 nan 0.000 0.455 71 F N 0.357 120.376 119.950 0.115 0.000 2.146 71 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 71 F C 2.103 177.961 175.800 0.096 0.000 1.096 71 F CA 0.828 58.867 58.000 0.066 0.000 1.275 71 F CB -0.331 38.677 39.000 0.013 0.000 1.008 71 F HN -0.130 nan 8.300 nan 0.000 0.480 72 F N 1.538 121.577 119.950 0.149 0.000 2.091 72 F HA -0.278 4.248 4.527 -0.001 0.000 0.299 72 F C 2.406 178.140 175.800 -0.110 0.000 1.103 72 F CA 2.219 60.264 58.000 0.075 0.000 1.228 72 F CB -0.954 38.162 39.000 0.193 0.000 0.984 72 F HN 0.082 nan 8.300 nan 0.000 0.477 73 Q N -0.344 119.363 119.800 -0.155 0.000 2.170 73 Q HA -0.177 4.162 4.340 -0.001 0.000 0.203 73 Q C 2.426 178.227 176.000 -0.331 0.000 0.976 73 Q CA 1.909 57.538 55.803 -0.289 0.000 0.858 73 Q CB -0.418 28.258 28.738 -0.103 0.000 0.907 73 Q HN 0.590 nan 8.270 nan 0.000 0.433 74 S N -0.260 115.236 115.700 -0.339 0.000 2.414 74 S HA -0.081 4.389 4.470 -0.001 0.000 0.227 74 S C 0.432 174.749 174.600 -0.471 0.000 1.022 74 S CA 0.867 58.844 58.200 -0.372 0.000 0.958 74 S CB 0.368 63.336 63.200 -0.386 0.000 0.797 74 S HN 0.233 nan 8.310 nan 0.000 0.493 75 D N 0.710 120.733 120.400 -0.627 0.000 2.312 75 D HA 0.287 4.926 4.640 -0.001 0.000 0.229 75 D C -2.617 173.404 176.300 -0.465 0.000 1.337 75 D CA -1.440 52.233 54.000 -0.545 0.000 0.964 75 D CB 1.868 42.352 40.800 -0.527 0.000 1.456 75 D HN -0.003 nan 8.370 nan 0.000 0.547 76 P HA -0.013 nan 4.420 nan 0.000 0.245 76 P C 1.593 178.800 177.300 -0.155 0.000 1.206 76 P CA -0.181 62.594 63.100 -0.542 0.000 0.781 76 P CB 0.719 31.713 31.700 -1.176 0.000 0.994 77 L N 1.425 122.479 121.223 -0.282 0.000 2.042 77 L HA -0.024 4.315 4.340 -0.001 0.000 0.210 77 L C -0.721 176.296 176.870 0.245 0.000 1.076 77 L CA 2.586 57.479 54.840 0.090 0.000 0.749 77 L CB -2.189 39.953 42.059 0.138 0.000 0.893 77 L HN -0.013 nan 8.230 nan 0.000 0.432 78 P HA -0.227 nan 4.420 nan 0.000 0.215 78 P C 1.714 179.144 177.300 0.217 0.000 1.157 78 P CA 1.578 64.798 63.100 0.199 0.000 0.868 78 P CB -0.244 31.583 31.700 0.212 0.000 0.788 79 F N -1.490 118.608 119.950 0.246 0.000 2.134 79 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 79 F C 2.084 178.097 175.800 0.356 0.000 1.097 79 F CA 1.443 59.583 58.000 0.234 0.000 1.264 79 F CB -0.828 38.395 39.000 0.371 0.000 1.001 79 F HN -0.143 nan 8.300 nan 0.000 0.479 80 Y N 0.559 121.085 120.300 0.377 0.000 2.224 80 Y HA -0.212 4.337 4.550 -0.001 0.000 0.289 80 Y C 2.705 178.642 175.900 0.062 0.000 1.146 80 Y CA 2.041 60.312 58.100 0.286 0.000 1.182 80 Y CB -1.200 37.481 38.460 0.369 0.000 0.983 80 Y HN 0.005 nan 8.280 nan 0.000 0.524 81 T N 0.503 115.182 114.554 0.208 0.000 2.746 81 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 81 T C 2.074 176.777 174.700 0.004 0.000 1.039 81 T CA 1.479 63.631 62.100 0.086 0.000 1.142 81 T CB -0.653 68.265 68.868 0.083 0.000 0.866 81 T HN 0.348 nan 8.240 nan 0.000 0.444 82 L N 0.712 121.892 121.223 -0.073 0.000 2.056 82 L HA 0.004 4.343 4.340 -0.001 0.000 0.207 82 L C 2.679 179.476 176.870 -0.121 0.000 1.078 82 L CA 1.462 56.224 54.840 -0.130 0.000 0.749 82 L CB -0.538 41.346 42.059 -0.293 0.000 0.901 82 L HN 0.248 nan 8.230 nan 0.000 0.433 83 A N 0.069 122.763 122.820 -0.209 0.000 1.902 83 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 83 A C 2.401 179.966 177.584 -0.032 0.000 1.181 83 A CA 2.058 54.049 52.037 -0.077 0.000 0.623 83 A CB -0.618 18.452 19.000 0.116 0.000 0.818 83 A HN 0.524 nan 8.150 nan 0.000 0.443 84 K N -0.356 120.018 120.400 -0.043 0.000 2.063 84 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 84 K C 2.032 178.626 176.600 -0.010 0.000 1.048 84 K CA 1.911 58.165 56.287 -0.055 0.000 0.928 84 K CB -0.142 32.325 32.500 -0.056 0.000 0.713 84 K HN 0.604 nan 8.250 nan 0.000 0.442 85 E N 0.076 120.291 120.200 0.026 0.000 2.158 85 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 85 E C 1.483 178.197 176.600 0.189 0.000 0.982 85 E CA 0.603 57.055 56.400 0.087 0.000 0.823 85 E CB 0.196 29.962 29.700 0.109 0.000 0.766 85 E HN 0.317 nan 8.360 nan 0.000 0.468 86 L N 0.539 121.849 121.223 0.144 0.000 2.607 86 L HA 0.167 4.507 4.340 -0.001 0.000 0.228 86 L C 0.094 176.993 176.870 0.048 0.000 1.123 86 L CA -0.518 54.445 54.840 0.205 0.000 0.890 86 L CB -0.007 42.131 42.059 0.131 0.000 1.103 86 L HN 0.161 nan 8.230 nan 0.000 0.468 87 Y N 2.973 123.138 120.300 -0.225 0.000 2.810 87 Y HA -0.019 4.530 4.550 -0.001 0.000 0.332 87 Y C -1.767 174.034 175.900 -0.166 0.000 1.243 87 Y CA -1.506 56.328 58.100 -0.443 0.000 1.537 87 Y CB 0.206 38.452 38.460 -0.357 0.000 1.265 87 Y HN -0.052 nan 8.280 nan 0.000 0.572 88 P HA 0.061 nan 4.420 nan 0.000 0.265 88 P C 0.384 177.721 177.300 0.063 0.000 1.187 88 P CA 2.045 65.091 63.100 -0.089 0.000 0.766 88 P CB 0.508 32.111 31.700 -0.162 0.000 0.820 89 G N 2.659 111.501 108.800 0.070 0.000 2.218 89 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 89 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 89 G C 1.047 175.930 174.900 -0.030 0.000 0.994 89 G CA -0.221 44.905 45.100 0.044 0.000 0.637 89 G HN 0.509 nan 8.290 nan 0.000 0.505 90 N N -0.112 118.535 118.700 -0.089 0.000 2.412 90 N HA 0.286 5.025 4.740 -0.001 0.000 0.184 90 N C 0.059 175.087 175.510 -0.803 0.000 1.101 90 N CA 0.752 53.541 53.050 -0.436 0.000 0.881 90 N CB 0.089 38.234 38.487 -0.569 0.000 0.969 90 N HN 0.461 nan 8.380 nan 0.000 0.459 91 F N -0.278 119.665 119.950 -0.011 0.000 2.664 91 F HA 0.530 5.056 4.527 -0.001 0.000 0.329 91 F C 0.364 176.147 175.800 -0.029 0.000 1.090 91 F CA -1.074 56.917 58.000 -0.015 0.000 0.978 91 F CB 1.154 40.142 39.000 -0.021 0.000 1.378 91 F HN -0.443 nan 8.300 nan 0.000 0.495 92 R N 0.472 121.079 120.500 0.178 0.000 2.740 92 R HA 0.504 4.844 4.340 -0.001 0.000 0.282 92 R C -2.871 173.441 176.300 0.019 0.000 0.969 92 R CA -2.457 53.693 56.100 0.084 0.000 0.918 92 R CB 1.440 31.799 30.300 0.099 0.000 1.175 92 R HN 0.212 nan 8.270 nan 0.000 0.464 93 P HA -0.016 nan 4.420 nan 0.000 0.267 93 P C -0.004 177.257 177.300 -0.064 0.000 1.200 93 P CA 0.102 63.004 63.100 -0.329 0.000 0.772 93 P CB 0.556 31.842 31.700 -0.690 0.000 0.855 94 S N 1.476 117.297 115.700 0.202 0.000 2.681 94 S HA 0.248 4.718 4.470 -0.001 0.000 0.270 94 S C 1.281 176.053 174.600 0.286 0.000 1.209 94 S CA -0.465 57.904 58.200 0.283 0.000 0.988 94 S CB 0.815 64.212 63.200 0.330 0.000 1.006 94 S HN 0.406 nan 8.310 nan 0.000 0.558 95 K N -0.445 120.161 120.400 0.343 0.000 2.103 95 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 95 K C 1.813 178.668 176.600 0.424 0.000 1.048 95 K CA 1.463 58.015 56.287 0.442 0.000 0.930 95 K CB -0.417 32.317 32.500 0.391 0.000 0.716 95 K HN 0.656 nan 8.250 nan 0.000 0.444 96 F N 1.017 121.057 119.950 0.151 0.000 2.186 96 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 96 F C 1.745 177.474 175.800 -0.118 0.000 1.090 96 F CA 1.825 59.825 58.000 0.000 0.000 1.307 96 F CB -0.195 38.742 39.000 -0.105 0.000 1.019 96 F HN 0.181 nan 8.300 nan 0.000 0.489 97 H N -1.963 117.096 119.070 -0.018 0.000 2.387 97 H HA -0.179 4.377 4.556 -0.001 0.000 0.299 97 H C 1.857 177.015 175.328 -0.283 0.000 1.099 97 H CA 2.482 58.398 56.048 -0.220 0.000 1.315 97 H CB -0.536 29.053 29.762 -0.289 0.000 1.380 97 H HN 0.378 nan 8.280 nan 0.000 0.513 98 Y N -0.604 119.764 120.300 0.113 0.000 2.439 98 Y HA -0.138 4.411 4.550 -0.001 0.000 0.292 98 Y C 2.276 178.280 175.900 0.173 0.000 1.130 98 Y CA 0.086 58.256 58.100 0.116 0.000 1.254 98 Y CB 0.056 38.562 38.460 0.076 0.000 1.000 98 Y HN 0.175 nan 8.280 nan 0.000 0.554 99 L N 0.060 121.381 121.223 0.164 0.000 2.083 99 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 99 L C 1.847 178.545 176.870 -0.285 0.000 1.083 99 L CA 1.599 56.385 54.840 -0.090 0.000 0.752 99 L CB -0.581 41.159 42.059 -0.533 0.000 0.899 99 L HN 0.203 nan 8.230 nan 0.000 0.433 100 L N -0.549 120.373 121.223 -0.503 0.000 2.046 100 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 100 L C 2.604 179.431 176.870 -0.072 0.000 1.077 100 L CA 1.494 56.060 54.840 -0.457 0.000 0.747 100 L CB -0.686 41.092 42.059 -0.467 0.000 0.896 100 L HN 0.255 nan 8.230 nan 0.000 0.432 101 K N 0.796 121.209 120.400 0.022 0.000 2.057 101 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 101 K C 1.960 178.647 176.600 0.145 0.000 1.049 101 K CA 1.409 57.758 56.287 0.105 0.000 0.931 101 K CB -0.490 32.114 32.500 0.175 0.000 0.714 101 K HN 0.078 nan 8.250 nan 0.000 0.440 102 L N -0.122 121.235 121.223 0.223 0.000 2.017 102 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 102 L C 1.892 178.884 176.870 0.203 0.000 1.073 102 L CA 1.749 56.729 54.840 0.232 0.000 0.745 102 L CB -0.711 41.586 42.059 0.397 0.000 0.894 102 L HN 0.135 nan 8.230 nan 0.000 0.432 103 F N 0.093 120.067 119.950 0.040 0.000 2.171 103 F HA -0.220 4.306 4.527 -0.001 0.000 0.300 103 F C 2.748 178.565 175.800 0.029 0.000 1.090 103 F CA 1.726 59.779 58.000 0.089 0.000 1.293 103 F CB -0.895 38.232 39.000 0.212 0.000 1.013 103 F HN 0.342 nan 8.300 nan 0.000 0.486 104 Q N 0.247 120.170 119.800 0.205 0.000 2.050 104 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 104 Q C 1.727 177.743 176.000 0.028 0.000 0.980 104 Q CA 1.893 57.757 55.803 0.102 0.000 0.840 104 Q CB -0.100 28.683 28.738 0.075 0.000 0.898 104 Q HN 0.253 nan 8.270 nan 0.000 0.424 105 D N 0.392 120.791 120.400 -0.001 0.000 2.144 105 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 105 D C 1.300 177.515 176.300 -0.141 0.000 0.984 105 D CA 1.011 54.973 54.000 -0.063 0.000 0.834 105 D CB -0.014 40.743 40.800 -0.072 0.000 0.955 105 D HN 0.127 nan 8.370 nan 0.000 0.465 106 K N 0.831 121.088 120.400 -0.239 0.000 2.505 106 K HA -0.036 4.283 4.320 -0.001 0.000 0.192 106 K C -0.091 176.410 176.600 -0.164 0.000 1.025 106 K CA 0.010 56.081 56.287 -0.360 0.000 1.086 106 K CB -0.100 31.907 32.500 -0.823 0.000 0.840 106 K HN 0.058 nan 8.250 nan 0.000 0.514 107 D N 0.114 120.473 120.400 -0.067 0.000 2.751 107 D HA -0.142 4.497 4.640 -0.001 0.000 0.233 107 D C 0.234 176.561 176.300 0.045 0.000 1.149 107 D CA 0.877 54.877 54.000 0.001 0.000 0.682 107 D CB -0.933 39.865 40.800 -0.003 0.000 1.068 107 D HN 0.129 nan 8.370 nan 0.000 0.429 108 V N -2.332 117.622 119.914 0.067 0.000 3.176 108 V HA 0.459 4.579 4.120 -0.001 0.000 0.332 108 V C 0.276 176.535 176.094 0.276 0.000 1.414 108 V CA -0.531 61.849 62.300 0.134 0.000 1.133 108 V CB 0.563 32.416 31.823 0.048 0.000 1.088 108 V HN 0.222 nan 8.190 nan 0.000 0.473 109 L N 1.587 122.967 121.223 0.262 0.000 2.280 109 L HA 0.669 5.008 4.340 -0.001 0.000 0.287 109 L C 1.030 177.984 176.870 0.141 0.000 1.023 109 L CA 0.088 55.113 54.840 0.308 0.000 0.819 109 L CB 1.619 43.854 42.059 0.293 0.000 1.212 109 L HN 0.166 nan 8.230 nan 0.000 0.420 110 K N 3.552 124.008 120.400 0.092 0.000 2.128 110 K HA 0.244 4.564 4.320 -0.001 0.000 0.202 110 K C 0.160 176.698 176.600 -0.104 0.000 1.050 110 K CA 0.788 56.989 56.287 -0.143 0.000 0.966 110 K CB 0.236 32.483 32.500 -0.421 0.000 0.759 110 K HN 0.630 nan 8.250 nan 0.000 0.454 111 R N -1.779 118.744 120.500 0.039 0.000 2.753 111 R HA 0.383 4.722 4.340 -0.001 0.000 0.272 111 R C -2.287 174.104 176.300 0.153 0.000 1.034 111 R CA -0.360 55.747 56.100 0.012 0.000 0.869 111 R CB 1.465 31.724 30.300 -0.069 0.000 1.264 111 R HN -0.100 nan 8.270 nan 0.000 0.481 112 V N 4.169 124.113 119.914 0.050 0.000 2.482 112 V HA 0.557 4.676 4.120 -0.001 0.000 0.295 112 V C -1.605 174.529 176.094 0.066 0.000 1.026 112 V CA -0.405 62.003 62.300 0.179 0.000 0.856 112 V CB 1.250 33.147 31.823 0.124 0.000 1.001 112 V HN 0.708 nan 8.190 nan 0.000 0.424 113 Y N 4.148 124.576 120.300 0.213 0.000 2.341 113 Y HA 0.629 5.179 4.550 -0.001 0.000 0.340 113 Y C 0.755 176.861 175.900 0.342 0.000 0.997 113 Y CA -0.050 58.212 58.100 0.269 0.000 1.149 113 Y CB 1.912 40.487 38.460 0.192 0.000 1.171 113 Y HN 0.626 nan 8.280 nan 0.000 0.494 114 T N 2.783 117.516 114.554 0.299 0.000 2.876 114 T HA 0.260 4.609 4.350 -0.001 0.000 0.289 114 T C 0.362 174.871 174.700 -0.318 0.000 1.014 114 T CA -0.544 61.571 62.100 0.026 0.000 0.986 114 T CB 1.218 70.094 68.868 0.015 0.000 1.021 114 T HN 0.795 nan 8.240 nan 0.000 0.458 115 Q N 1.929 121.332 119.800 -0.662 0.000 2.408 115 Q HA 0.178 4.518 4.340 -0.001 0.000 0.205 115 Q C 0.141 175.927 176.000 -0.358 0.000 0.919 115 Q CA -0.082 55.183 55.803 -0.898 0.000 0.932 115 Q CB 0.287 28.429 28.738 -0.993 0.000 1.058 115 Q HN 0.509 nan 8.270 nan 0.000 0.517 116 N N 1.348 119.914 118.700 -0.223 0.000 2.508 116 N HA 0.068 4.808 4.740 -0.001 0.000 0.264 116 N C 0.630 176.090 175.510 -0.082 0.000 1.216 116 N CA 0.193 53.180 53.050 -0.106 0.000 0.943 116 N CB 0.780 39.239 38.487 -0.046 0.000 1.113 116 N HN 0.232 nan 8.380 nan 0.000 0.447 117 I N -2.295 118.242 120.570 -0.056 0.000 3.974 117 I HA 0.227 4.396 4.170 -0.001 0.000 0.334 117 I C 0.276 176.428 176.117 0.059 0.000 1.437 117 I CA -0.275 61.007 61.300 -0.031 0.000 1.113 117 I CB -0.016 37.934 38.000 -0.083 0.000 1.063 117 I HN 0.221 nan 8.210 nan 0.000 0.400 118 D N 0.431 120.843 120.400 0.020 0.000 2.323 118 D HA -0.137 4.503 4.640 -0.001 0.000 0.209 118 D C 1.293 177.592 176.300 -0.002 0.000 0.973 118 D CA 1.284 55.290 54.000 0.010 0.000 0.874 118 D CB -0.516 40.244 40.800 -0.067 0.000 0.930 118 D HN 0.497 nan 8.370 nan 0.000 0.521 119 T N -2.486 112.064 114.554 -0.006 0.000 4.040 119 T HA -0.293 4.056 4.350 -0.001 0.000 0.341 119 T C 0.927 175.589 174.700 -0.063 0.000 0.758 119 T CA 1.048 63.139 62.100 -0.016 0.000 1.893 119 T CB -2.539 66.332 68.868 0.005 0.000 1.886 119 T HN 0.405 nan 8.240 nan 0.000 0.833 120 L N -0.670 120.469 121.223 -0.140 0.000 2.291 120 L HA 0.007 4.346 4.340 -0.001 0.000 0.214 120 L C 2.748 179.456 176.870 -0.271 0.000 1.120 120 L CA 1.608 56.241 54.840 -0.345 0.000 0.799 120 L CB -0.330 41.247 42.059 -0.804 0.000 0.925 120 L HN 0.385 nan 8.230 nan 0.000 0.446 121 E N -0.056 120.123 120.200 -0.034 0.000 2.047 121 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 121 E C 2.221 178.810 176.600 -0.018 0.000 0.987 121 E CA 0.979 57.408 56.400 0.049 0.000 0.799 121 E CB -0.130 29.613 29.700 0.071 0.000 0.752 121 E HN 0.241 nan 8.360 nan 0.000 0.449 122 R N 0.586 121.075 120.500 -0.019 0.000 2.075 122 R HA -0.160 4.179 4.340 -0.001 0.000 0.232 122 R C 2.390 178.679 176.300 -0.019 0.000 1.126 122 R CA 1.600 57.694 56.100 -0.011 0.000 0.963 122 R CB -0.086 30.213 30.300 -0.002 0.000 0.858 122 R HN 0.215 nan 8.270 nan 0.000 0.435 123 Q N -0.363 119.410 119.800 -0.046 0.000 2.170 123 Q HA -0.116 4.223 4.340 -0.001 0.000 0.203 123 Q C 1.521 177.501 176.000 -0.034 0.000 0.976 123 Q CA 1.550 57.329 55.803 -0.040 0.000 0.858 123 Q CB -0.026 28.674 28.738 -0.063 0.000 0.907 123 Q HN 0.458 nan 8.270 nan 0.000 0.433 124 A N -0.721 122.048 122.820 -0.085 0.000 2.206 124 A HA 0.226 4.546 4.320 -0.001 0.000 0.211 124 A C 1.446 179.067 177.584 0.061 0.000 1.158 124 A CA 0.970 52.965 52.037 -0.071 0.000 0.761 124 A CB -0.240 18.595 19.000 -0.274 0.000 0.801 124 A HN 0.614 nan 8.150 nan 0.000 0.473 125 G N -2.061 106.760 108.800 0.035 0.000 2.184 125 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.206 125 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.206 125 G C 0.158 175.078 174.900 0.034 0.000 0.995 125 G CA -0.070 45.059 45.100 0.048 0.000 0.651 125 G HN 0.678 nan 8.290 nan 0.000 0.511 126 V N 2.012 121.938 119.914 0.019 0.000 2.585 126 V HA 0.214 4.334 4.120 -0.001 0.000 0.296 126 V C 1.197 177.298 176.094 0.012 0.000 1.035 126 V CA 0.256 62.565 62.300 0.014 0.000 1.084 126 V CB 1.051 32.874 31.823 0.000 0.000 0.953 126 V HN 0.355 nan 8.190 nan 0.000 0.483 127 K N 3.149 123.557 120.400 0.012 0.000 2.382 127 K HA 0.005 4.324 4.320 -0.001 0.000 0.275 127 K C 1.047 177.647 176.600 0.001 0.000 1.009 127 K CA 0.158 56.450 56.287 0.008 0.000 0.970 127 K CB 0.444 32.948 32.500 0.007 0.000 0.934 127 K HN 0.798 nan 8.250 nan 0.000 0.479 128 D N 1.783 122.186 120.400 0.004 0.000 2.158 128 D HA -0.243 4.397 4.640 -0.001 0.000 0.197 128 D C 1.320 177.613 176.300 -0.012 0.000 0.995 128 D CA 1.715 55.717 54.000 0.003 0.000 0.846 128 D CB 0.102 40.910 40.800 0.014 0.000 0.941 128 D HN 0.648 nan 8.370 nan 0.000 0.456 129 D N -1.068 119.323 120.400 -0.014 0.000 2.264 129 D HA -0.073 4.567 4.640 -0.001 0.000 0.208 129 D C 1.582 177.853 176.300 -0.049 0.000 0.966 129 D CA 0.729 54.713 54.000 -0.028 0.000 0.864 129 D CB 0.039 40.826 40.800 -0.023 0.000 0.933 129 D HN 0.338 nan 8.370 nan 0.000 0.499 130 L N -0.110 121.088 121.223 -0.042 0.000 2.607 130 L HA 0.285 4.625 4.340 -0.001 0.000 0.228 130 L C 0.258 177.082 176.870 -0.076 0.000 1.123 130 L CA -0.113 54.694 54.840 -0.055 0.000 0.890 130 L CB 0.287 42.335 42.059 -0.018 0.000 1.103 130 L HN -0.003 nan 8.230 nan 0.000 0.468 131 I N 0.884 121.412 120.570 -0.070 0.000 2.412 131 I HA 0.289 4.459 4.170 -0.001 0.000 0.296 131 I C -0.497 175.558 176.117 -0.103 0.000 0.987 131 I CA -0.490 60.766 61.300 -0.073 0.000 1.180 131 I CB 2.520 40.505 38.000 -0.026 0.000 1.340 131 I HN -0.136 nan 8.210 nan 0.000 0.455 132 I N 5.518 126.005 120.570 -0.138 0.000 2.437 132 I HA 0.227 4.396 4.170 -0.001 0.000 0.279 132 I C -0.226 175.910 176.117 0.032 0.000 1.028 132 I CA -0.425 60.824 61.300 -0.085 0.000 1.142 132 I CB 1.302 39.148 38.000 -0.256 0.000 1.266 132 I HN 0.621 nan 8.210 nan 0.000 0.461 133 E N 4.563 124.775 120.200 0.020 0.000 1.861 133 E HA 0.306 4.655 4.350 -0.001 0.000 0.263 133 E C 1.269 177.850 176.600 -0.032 0.000 1.137 133 E CA -0.201 56.191 56.400 -0.013 0.000 0.944 133 E CB 1.067 30.754 29.700 -0.020 0.000 1.092 133 E HN 0.699 nan 8.360 nan 0.000 0.420 134 A N 2.531 125.314 122.820 -0.061 0.000 1.986 134 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 134 A C 1.135 178.559 177.584 -0.268 0.000 1.171 134 A CA 1.370 53.266 52.037 -0.235 0.000 0.640 134 A CB -0.359 18.410 19.000 -0.384 0.000 0.811 134 A HN 0.672 nan 8.150 nan 0.000 0.451 135 H N -1.529 117.395 119.070 -0.243 0.000 2.487 135 H HA 0.417 4.973 4.556 -0.001 0.000 0.290 135 H C 1.242 176.418 175.328 -0.253 0.000 1.081 135 H CA -0.409 55.462 56.048 -0.295 0.000 1.116 135 H CB 0.066 29.598 29.762 -0.382 0.000 1.560 135 H HN 0.736 nan 8.280 nan 0.000 0.548 136 G N 1.269 110.017 108.800 -0.085 0.000 2.642 136 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.231 136 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.231 136 G C -0.200 174.632 174.900 -0.114 0.000 1.338 136 G CA -0.199 44.835 45.100 -0.109 0.000 0.883 136 G HN 0.754 nan 8.290 nan 0.000 0.570 137 S N -2.777 112.843 115.700 -0.134 0.000 2.655 137 S HA 0.666 5.135 4.470 -0.001 0.000 0.266 137 S C 0.004 174.481 174.600 -0.205 0.000 1.149 137 S CA 0.164 58.287 58.200 -0.128 0.000 0.818 137 S CB 0.791 63.992 63.200 0.003 0.000 1.130 137 S HN 1.223 nan 8.310 nan 0.000 0.476 138 F N 1.049 120.947 119.950 -0.087 0.000 2.765 138 F HA 0.441 4.968 4.527 -0.001 0.000 0.302 138 F C 2.402 178.166 175.800 -0.060 0.000 1.111 138 F CA 0.277 58.210 58.000 -0.111 0.000 1.359 138 F CB -0.169 38.599 39.000 -0.386 0.000 1.097 138 F HN 0.791 nan 8.300 nan 0.000 0.577 139 A N -0.917 121.945 122.820 0.070 0.000 2.067 139 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 139 A C 0.109 177.476 177.584 -0.361 0.000 1.158 139 A CA 1.221 53.189 52.037 -0.114 0.000 0.661 139 A CB -0.719 18.185 19.000 -0.160 0.000 0.801 139 A HN 0.403 nan 8.150 nan 0.000 0.452 140 H N -3.832 115.279 119.070 0.069 0.000 2.895 140 H HA 0.619 5.174 4.556 -0.001 0.000 0.373 140 H C -1.118 174.265 175.328 0.092 0.000 1.174 140 H CA -0.849 55.244 56.048 0.076 0.000 1.144 140 H CB 1.399 31.177 29.762 0.026 0.000 1.793 140 H HN 0.147 nan 8.280 nan 0.000 0.551 141 C N 2.626 122.088 119.300 0.270 0.000 2.634 141 C HA 0.579 5.038 4.460 -0.001 0.000 0.313 141 C C -0.946 174.249 174.990 0.343 0.000 1.198 141 C CA -0.494 58.663 59.018 0.232 0.000 1.605 141 C CB 0.950 28.806 27.740 0.193 0.000 2.196 141 C HN 0.990 nan 8.230 nan 0.000 0.486 142 H N -0.183 118.928 119.070 0.069 0.000 3.012 142 H HA 0.442 4.998 4.556 -0.001 0.000 0.367 142 H C -0.915 174.458 175.328 0.074 0.000 1.211 142 H CA -0.833 55.287 56.048 0.120 0.000 1.139 142 H CB 0.671 30.447 29.762 0.022 0.000 1.838 142 H HN 0.751 nan 8.280 nan 0.000 0.550 143 C N 4.520 123.880 119.300 0.101 0.000 2.576 143 C HA 0.243 4.702 4.460 -0.001 0.000 0.401 143 C C 2.378 177.313 174.990 -0.092 0.000 1.314 143 C CA -0.384 58.627 59.018 -0.012 0.000 1.855 143 C CB -1.988 25.838 27.740 0.144 0.000 2.537 143 C HN 0.773 nan 8.230 nan 0.000 0.578 144 I N 3.933 124.400 120.570 -0.171 0.000 3.176 144 I HA 0.211 4.381 4.170 -0.001 0.000 0.275 144 I C 1.510 177.612 176.117 -0.024 0.000 1.298 144 I CA 1.504 62.727 61.300 -0.128 0.000 1.445 144 I CB -0.540 37.380 38.000 -0.132 0.000 1.075 144 I HN 0.729 nan 8.210 nan 0.000 0.482 145 G N 1.331 110.130 108.800 -0.001 0.000 2.599 145 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.210 145 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.210 145 G C 1.516 176.438 174.900 0.036 0.000 1.177 145 G CA 0.724 45.835 45.100 0.018 0.000 0.835 145 G HN 0.626 nan 8.290 nan 0.000 0.575 146 C N -1.241 118.092 119.300 0.054 0.000 3.065 146 C HA 0.606 5.065 4.460 -0.001 0.000 0.285 146 C C 2.075 177.109 174.990 0.073 0.000 1.257 146 C CA 0.368 59.421 59.018 0.059 0.000 1.691 146 C CB 0.068 27.846 27.740 0.062 0.000 2.089 146 C HN 1.340 nan 8.230 nan 0.000 0.630 147 G N 1.365 110.227 108.800 0.104 0.000 2.157 147 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.248 147 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.248 147 G C 0.097 175.078 174.900 0.136 0.000 0.979 147 G CA 0.445 45.624 45.100 0.133 0.000 0.650 147 G HN 0.930 nan 8.290 nan 0.000 0.529 148 K N 0.652 121.138 120.400 0.143 0.000 2.485 148 K HA 0.348 4.667 4.320 -0.001 0.000 0.277 148 K C 0.715 177.366 176.600 0.085 0.000 0.990 148 K CA -0.214 56.117 56.287 0.074 0.000 0.994 148 K CB 0.404 32.940 32.500 0.059 0.000 0.906 148 K HN 0.055 nan 8.250 nan 0.000 0.488 149 V N 5.185 125.059 119.914 -0.067 0.000 2.583 149 V HA 0.153 4.273 4.120 -0.001 0.000 0.287 149 V C -0.724 175.227 176.094 -0.239 0.000 1.051 149 V CA -0.067 62.221 62.300 -0.020 0.000 1.010 149 V CB 0.231 32.047 31.823 -0.011 0.000 0.988 149 V HN 0.609 nan 8.190 nan 0.000 0.478 150 Y N 4.119 124.486 120.300 0.112 0.000 2.477 150 Y HA 0.497 5.047 4.550 -0.001 0.000 0.347 150 Y C -2.290 173.683 175.900 0.122 0.000 0.981 150 Y CA -2.563 55.603 58.100 0.111 0.000 1.033 150 Y CB 2.052 40.583 38.460 0.117 0.000 1.245 150 Y HN 0.469 nan 8.280 nan 0.000 0.455 151 P HA 0.088 nan 4.420 nan 0.000 0.271 151 P C -1.956 175.480 177.300 0.226 0.000 1.218 151 P CA -1.217 61.989 63.100 0.178 0.000 0.780 151 P CB 0.642 32.423 31.700 0.136 0.000 0.901 152 P HA -0.153 nan 4.420 nan 0.000 0.223 152 P C 0.964 178.442 177.300 0.297 0.000 1.151 152 P CA 1.370 64.635 63.100 0.275 0.000 0.787 152 P CB 0.228 32.077 31.700 0.248 0.000 0.788 153 Q N -0.020 119.901 119.800 0.201 0.000 2.181 153 Q HA -0.094 4.246 4.340 -0.001 0.000 0.205 153 Q C 2.298 178.380 176.000 0.136 0.000 0.980 153 Q CA 1.280 57.167 55.803 0.141 0.000 0.862 153 Q CB -1.325 27.470 28.738 0.096 0.000 0.905 153 Q HN 0.118 nan 8.270 nan 0.000 0.429 154 V N 0.142 120.167 119.914 0.186 0.000 2.295 154 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 154 V C 1.827 178.037 176.094 0.194 0.000 1.049 154 V CA 1.900 64.305 62.300 0.174 0.000 1.024 154 V CB -0.651 31.297 31.823 0.208 0.000 0.648 154 V HN 0.342 nan 8.190 nan 0.000 0.447 155 F N 1.204 121.230 119.950 0.126 0.000 2.102 155 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 155 F C 2.507 178.350 175.800 0.072 0.000 1.105 155 F CA 2.328 60.412 58.000 0.141 0.000 1.239 155 F CB -0.361 38.744 39.000 0.176 0.000 0.991 155 F HN -0.024 nan 8.300 nan 0.000 0.474 156 K N 0.285 120.699 120.400 0.023 0.000 2.063 156 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 156 K C 2.344 178.769 176.600 -0.291 0.000 1.048 156 K CA 1.824 57.919 56.287 -0.320 0.000 0.928 156 K CB -0.396 31.899 32.500 -0.342 0.000 0.713 156 K HN 0.477 nan 8.250 nan 0.000 0.442 157 S N 0.400 116.018 115.700 -0.136 0.000 2.400 157 S HA -0.138 4.331 4.470 -0.001 0.000 0.232 157 S C 1.742 176.275 174.600 -0.111 0.000 1.025 157 S CA 1.191 59.331 58.200 -0.101 0.000 0.993 157 S CB -0.192 62.988 63.200 -0.034 0.000 0.808 157 S HN 0.185 nan 8.310 nan 0.000 0.478 158 K N 1.512 121.842 120.400 -0.116 0.000 2.211 158 K HA 0.262 4.581 4.320 -0.001 0.000 0.203 158 K C 1.796 178.326 176.600 -0.116 0.000 1.050 158 K CA 0.760 56.998 56.287 -0.082 0.000 0.945 158 K CB -0.686 31.840 32.500 0.044 0.000 0.732 158 K HN 0.477 nan 8.250 nan 0.000 0.451 159 L N -0.651 120.440 121.223 -0.221 0.000 2.376 159 L HA -0.018 4.322 4.340 -0.001 0.000 0.219 159 L C 1.777 178.534 176.870 -0.188 0.000 1.133 159 L CA 0.822 55.534 54.840 -0.214 0.000 0.816 159 L CB -0.344 41.513 42.059 -0.335 0.000 0.933 159 L HN 0.060 nan 8.230 nan 0.000 0.449 160 A N -0.714 122.015 122.820 -0.152 0.000 2.275 160 A HA 0.094 4.413 4.320 -0.001 0.000 0.212 160 A C 0.682 178.254 177.584 -0.019 0.000 1.201 160 A CA -0.106 51.886 52.037 -0.075 0.000 0.843 160 A CB -0.166 18.805 19.000 -0.048 0.000 0.873 160 A HN 0.307 nan 8.150 nan 0.000 0.492 161 E N 0.054 120.192 120.200 -0.104 0.000 2.313 161 E HA 0.395 4.744 4.350 -0.001 0.000 0.272 161 E C -1.231 175.253 176.600 -0.193 0.000 1.038 161 E CA -0.346 56.025 56.400 -0.048 0.000 0.863 161 E CB 0.530 30.180 29.700 -0.084 0.000 1.060 161 E HN 0.514 nan 8.360 nan 0.000 0.402 162 H N 2.075 121.111 119.070 -0.056 0.000 2.860 162 H HA 0.244 4.800 4.556 -0.001 0.000 0.312 162 H C -1.870 173.428 175.328 -0.050 0.000 0.995 162 H CA -1.452 54.569 56.048 -0.045 0.000 1.311 162 H CB 0.537 30.278 29.762 -0.035 0.000 1.478 162 H HN 0.406 nan 8.280 nan 0.000 0.508 163 P HA 0.342 nan 4.420 nan 0.000 0.282 163 P C -0.203 177.015 177.300 -0.137 0.000 1.287 163 P CA -0.704 62.359 63.100 -0.062 0.000 0.792 163 P CB 1.675 33.352 31.700 -0.039 0.000 1.163 164 I N 0.642 121.120 120.570 -0.153 0.000 2.379 164 I HA 0.168 4.337 4.170 -0.001 0.000 0.290 164 I C 0.944 176.856 176.117 -0.341 0.000 1.063 164 I CA 0.027 61.211 61.300 -0.193 0.000 1.351 164 I CB 0.055 38.019 38.000 -0.060 0.000 1.410 164 I HN 0.449 nan 8.210 nan 0.000 0.505 165 K N 3.842 123.917 120.400 -0.541 0.000 2.533 165 K HA 0.420 4.739 4.320 -0.001 0.000 0.284 165 K C -1.274 174.775 176.600 -0.918 0.000 1.025 165 K CA -0.963 54.839 56.287 -0.809 0.000 0.900 165 K CB 1.206 33.465 32.500 -0.401 0.000 1.519 165 K HN 0.255 nan 8.250 nan 0.000 0.432 166 D N 0.624 120.514 120.400 -0.850 0.000 2.904 166 D HA -0.161 4.478 4.640 -0.001 0.000 0.231 166 D C -0.822 175.172 176.300 -0.509 0.000 1.185 166 D CA 1.040 54.739 54.000 -0.502 0.000 0.783 166 D CB -1.440 39.197 40.800 -0.273 0.000 0.961 166 D HN 0.381 nan 8.370 nan 0.000 0.409 167 F N -0.815 119.011 119.950 -0.207 0.000 2.545 167 F HA 0.142 4.668 4.527 -0.001 0.000 0.348 167 F C 1.566 177.366 175.800 -0.001 0.000 1.163 167 F CA -0.927 56.949 58.000 -0.205 0.000 1.331 167 F CB 0.333 39.110 39.000 -0.372 0.000 1.138 167 F HN -0.129 nan 8.300 nan 0.000 0.602 168 V N 3.289 123.413 119.914 0.351 0.000 2.493 168 V HA 0.013 4.133 4.120 -0.001 0.000 0.292 168 V C 0.201 176.363 176.094 0.113 0.000 1.016 168 V CA -0.133 62.294 62.300 0.211 0.000 1.097 168 V CB -0.366 31.615 31.823 0.262 0.000 0.947 168 V HN 0.506 nan 8.190 nan 0.000 0.479 169 K N 2.960 123.371 120.400 0.018 0.000 2.316 169 K HA 0.390 4.710 4.320 -0.001 0.000 0.251 169 K C -0.432 176.125 176.600 -0.071 0.000 0.934 169 K CA -0.623 55.654 56.287 -0.017 0.000 0.802 169 K CB 2.067 34.572 32.500 0.008 0.000 1.171 169 K HN 0.744 nan 8.250 nan 0.000 0.426 170 C N 3.224 122.486 119.300 -0.064 0.000 2.634 170 C HA 0.019 4.478 4.460 -0.001 0.000 0.418 170 C C 1.184 176.241 174.990 0.112 0.000 1.373 170 C CA -0.039 58.993 59.018 0.024 0.000 1.756 170 C CB -0.910 26.884 27.740 0.090 0.000 2.589 170 C HN 0.854 nan 8.230 nan 0.000 0.602 171 D N 3.803 124.332 120.400 0.215 0.000 2.336 171 D HA -0.016 4.624 4.640 -0.001 0.000 0.229 171 D C 1.095 177.466 176.300 0.118 0.000 1.061 171 D CA 0.408 54.498 54.000 0.150 0.000 0.875 171 D CB -0.063 40.835 40.800 0.164 0.000 0.904 171 D HN 0.424 nan 8.370 nan 0.000 0.525 172 V N -0.059 119.932 119.914 0.127 0.000 2.840 172 V HA -0.022 4.098 4.120 -0.001 0.000 0.234 172 V C 2.254 178.387 176.094 0.065 0.000 1.159 172 V CA 1.009 63.361 62.300 0.087 0.000 1.194 172 V CB 0.472 32.348 31.823 0.088 0.000 0.971 172 V HN 0.619 nan 8.190 nan 0.000 0.494 173 C N -0.263 119.078 119.300 0.068 0.000 3.228 173 C HA 0.649 5.109 4.460 -0.001 0.000 0.290 173 C C 1.920 176.929 174.990 0.033 0.000 1.301 173 C CA 0.075 59.120 59.018 0.045 0.000 1.703 173 C CB -0.000 27.765 27.740 0.043 0.000 2.141 173 C HN 0.989 nan 8.230 nan 0.000 0.656 174 G N 0.927 109.750 108.800 0.037 0.000 2.179 174 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.260 174 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.260 174 G C -0.116 174.786 174.900 0.003 0.000 0.977 174 G CA 0.626 45.737 45.100 0.019 0.000 0.641 174 G HN 0.625 nan 8.290 nan 0.000 0.533 175 E N -0.169 120.033 120.200 0.003 0.000 2.369 175 E HA 0.512 4.861 4.350 -0.001 0.000 0.255 175 E C 1.238 177.823 176.600 -0.025 0.000 1.172 175 E CA -0.670 55.721 56.400 -0.016 0.000 0.932 175 E CB 0.433 30.127 29.700 -0.010 0.000 1.040 175 E HN 0.375 nan 8.360 nan 0.000 0.454 176 L N 0.740 121.942 121.223 -0.036 0.000 2.456 176 L HA 0.066 4.405 4.340 -0.001 0.000 0.272 176 L C 0.041 176.917 176.870 0.009 0.000 1.189 176 L CA -0.256 54.581 54.840 -0.005 0.000 0.846 176 L CB 0.432 42.444 42.059 -0.079 0.000 1.111 176 L HN 0.072 nan 8.230 nan 0.000 0.475 177 V N 3.656 123.581 119.914 0.019 0.000 2.427 177 V HA 0.420 4.540 4.120 -0.001 0.000 0.286 177 V C -0.010 176.063 176.094 -0.035 0.000 1.034 177 V CA -0.502 61.735 62.300 -0.105 0.000 0.893 177 V CB 1.589 33.252 31.823 -0.267 0.000 0.982 177 V HN 0.827 nan 8.190 nan 0.000 0.452 178 K N 4.856 125.062 120.400 -0.323 0.000 2.482 178 K HA 0.734 5.054 4.320 -0.001 0.000 0.257 178 K C -3.220 173.053 176.600 -0.545 0.000 0.969 178 K CA -2.249 53.715 56.287 -0.539 0.000 0.842 178 K CB 2.354 34.303 32.500 -0.919 0.000 1.359 178 K HN 0.239 nan 8.250 nan 0.000 0.441 179 P HA -0.031 nan 4.420 nan 0.000 0.268 179 P C -0.516 176.657 177.300 -0.210 0.000 1.208 179 P CA -0.117 62.770 63.100 -0.354 0.000 0.777 179 P CB 0.623 32.065 31.700 -0.430 0.000 0.875 180 A N 3.715 126.499 122.820 -0.059 0.000 2.711 180 A HA 0.093 4.413 4.320 -0.001 0.000 0.242 180 A C 0.445 177.915 177.584 -0.189 0.000 1.607 180 A CA 0.181 52.166 52.037 -0.087 0.000 1.370 180 A CB -1.582 17.364 19.000 -0.090 0.000 0.934 180 A HN 0.445 nan 8.150 nan 0.000 0.628 181 I N 0.426 120.850 120.570 -0.243 0.000 2.365 181 I HA 0.144 4.313 4.170 -0.001 0.000 0.291 181 I C -0.104 175.925 176.117 -0.146 0.000 1.004 181 I CA -0.648 60.517 61.300 -0.225 0.000 1.311 181 I CB 1.865 39.754 38.000 -0.185 0.000 1.401 181 I HN -0.026 nan 8.210 nan 0.000 0.491 182 V N 7.083 126.898 119.914 -0.165 0.000 2.439 182 V HA 0.074 4.194 4.120 -0.001 0.000 0.271 182 V C 0.139 176.170 176.094 -0.105 0.000 1.040 182 V CA 0.063 62.269 62.300 -0.158 0.000 1.002 182 V CB -0.197 31.508 31.823 -0.198 0.000 1.000 182 V HN 0.310 nan 8.190 nan 0.000 0.477 183 F N 3.899 123.670 119.950 -0.299 0.000 2.370 183 F HA 0.529 5.056 4.527 -0.001 0.000 0.324 183 F C 0.411 176.079 175.800 -0.219 0.000 1.116 183 F CA -1.762 56.104 58.000 -0.224 0.000 1.123 183 F CB 0.576 39.528 39.000 -0.081 0.000 1.238 183 F HN 0.296 nan 8.300 nan 0.000 0.536 184 F N 0.993 120.992 119.950 0.082 0.000 2.608 184 F HA 0.346 4.872 4.527 -0.001 0.000 0.380 184 F C 1.292 177.151 175.800 0.098 0.000 1.083 184 F CA 1.457 59.485 58.000 0.048 0.000 1.266 184 F CB -0.012 39.029 39.000 0.067 0.000 1.076 184 F HN 0.653 nan 8.300 nan 0.000 0.574 185 G N 1.747 110.685 108.800 0.231 0.000 2.213 185 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.236 185 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.236 185 G C 0.060 175.023 174.900 0.104 0.000 0.991 185 G CA -0.236 44.965 45.100 0.168 0.000 0.629 185 G HN 0.558 nan 8.290 nan 0.000 0.517 186 E N 0.828 121.070 120.200 0.069 0.000 2.222 186 E HA 0.467 4.816 4.350 -0.001 0.000 0.272 186 E C -0.883 175.717 176.600 0.001 0.000 0.982 186 E CA -0.924 55.491 56.400 0.025 0.000 0.842 186 E CB 0.945 30.641 29.700 -0.006 0.000 1.144 186 E HN 0.185 nan 8.360 nan 0.000 0.397 187 D N 1.134 121.536 120.400 0.003 0.000 2.339 187 D HA 0.160 4.799 4.640 -0.001 0.000 0.245 187 D C -0.188 176.103 176.300 -0.016 0.000 1.115 187 D CA -0.264 53.743 54.000 0.011 0.000 0.917 187 D CB 0.714 41.531 40.800 0.027 0.000 1.192 187 D HN 0.064 nan 8.370 nan 0.000 0.428 188 L N 2.637 123.859 121.223 -0.002 0.000 2.466 188 L HA 0.266 4.606 4.340 -0.001 0.000 0.257 188 L C -1.688 175.193 176.870 0.017 0.000 1.189 188 L CA -1.227 53.595 54.840 -0.029 0.000 0.813 188 L CB -0.528 41.464 42.059 -0.112 0.000 1.118 188 L HN 0.276 nan 8.230 nan 0.000 0.471 189 P HA 0.020 nan 4.420 nan 0.000 0.269 189 P C -0.337 177.020 177.300 0.094 0.000 1.209 189 P CA -0.252 62.856 63.100 0.014 0.000 0.776 189 P CB 0.666 32.356 31.700 -0.017 0.000 0.876 190 D N 0.929 121.364 120.400 0.058 0.000 2.190 190 D HA -0.157 4.482 4.640 -0.001 0.000 0.200 190 D C 1.966 178.330 176.300 0.106 0.000 0.992 190 D CA 1.941 55.989 54.000 0.079 0.000 0.854 190 D CB -0.545 40.276 40.800 0.037 0.000 0.936 190 D HN 0.485 nan 8.370 nan 0.000 0.462 191 S N -0.189 115.566 115.700 0.092 0.000 2.419 191 S HA -0.197 4.273 4.470 -0.001 0.000 0.235 191 S C 1.916 176.619 174.600 0.171 0.000 1.019 191 S CA 0.384 58.641 58.200 0.095 0.000 0.982 191 S CB -0.681 62.552 63.200 0.055 0.000 0.789 191 S HN 0.264 nan 8.310 nan 0.000 0.490 192 F N 2.832 122.833 119.950 0.086 0.000 2.031 192 F HA -0.047 4.480 4.527 -0.001 0.000 0.295 192 F C 2.587 178.516 175.800 0.214 0.000 1.133 192 F CA 1.783 59.877 58.000 0.156 0.000 1.188 192 F CB -0.994 38.080 39.000 0.124 0.000 0.974 192 F HN 0.193 nan 8.300 nan 0.000 0.473 193 S N 0.053 115.808 115.700 0.091 0.000 2.368 193 S HA -0.195 4.274 4.470 -0.001 0.000 0.225 193 S C 1.830 176.452 174.600 0.037 0.000 1.030 193 S CA 1.492 59.695 58.200 0.005 0.000 0.999 193 S CB -0.454 62.822 63.200 0.126 0.000 0.844 193 S HN 0.488 nan 8.310 nan 0.000 0.459 194 E N 0.497 120.734 120.200 0.061 0.000 2.058 194 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 194 E C 2.117 178.744 176.600 0.045 0.000 0.997 194 E CA 1.616 58.041 56.400 0.043 0.000 0.801 194 E CB -0.290 29.435 29.700 0.042 0.000 0.746 194 E HN 0.404 nan 8.360 nan 0.000 0.450 195 T N 0.396 114.997 114.554 0.077 0.000 2.857 195 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 195 T C 1.218 176.050 174.700 0.220 0.000 1.048 195 T CA 0.691 62.856 62.100 0.109 0.000 1.139 195 T CB -0.283 68.637 68.868 0.086 0.000 0.874 195 T HN 0.422 nan 8.240 nan 0.000 0.455 196 W N 1.521 122.794 121.300 -0.044 0.000 2.388 196 W HA -0.096 4.563 4.660 -0.001 0.000 0.294 196 W C 1.899 178.359 176.519 -0.098 0.000 1.212 196 W CA 0.178 57.437 57.345 -0.144 0.000 1.271 196 W CB -0.244 28.931 29.460 -0.476 0.000 1.126 196 W HN 0.180 nan 8.180 nan 0.000 0.535 197 L N 2.313 123.462 121.223 -0.124 0.000 1.989 197 L HA -0.278 4.061 4.340 -0.001 0.000 0.211 197 L C 2.014 178.770 176.870 -0.190 0.000 1.071 197 L CA 2.250 56.964 54.840 -0.209 0.000 0.749 197 L CB -1.351 40.657 42.059 -0.085 0.000 0.890 197 L HN -0.102 nan 8.230 nan 0.000 0.431 198 N N -0.171 118.481 118.700 -0.080 0.000 2.142 198 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 198 N C 1.453 176.955 175.510 -0.013 0.000 1.023 198 N CA 1.580 54.610 53.050 -0.034 0.000 0.852 198 N CB -0.436 38.050 38.487 -0.001 0.000 0.998 198 N HN 0.443 nan 8.380 nan 0.000 0.424 199 D N 0.229 120.618 120.400 -0.019 0.000 2.224 199 D HA 0.014 4.654 4.640 -0.001 0.000 0.205 199 D C 1.789 178.027 176.300 -0.102 0.000 0.965 199 D CA 0.519 54.550 54.000 0.052 0.000 0.852 199 D CB -0.108 40.830 40.800 0.230 0.000 0.947 199 D HN 0.073 nan 8.370 nan 0.000 0.494 200 S N 0.366 115.755 115.700 -0.519 0.000 2.355 200 S HA -0.160 4.309 4.470 -0.001 0.000 0.222 200 S C 1.855 176.296 174.600 -0.265 0.000 1.031 200 S CA 0.928 58.733 58.200 -0.659 0.000 0.993 200 S CB -0.019 62.633 63.200 -0.915 0.000 0.859 200 S HN 0.370 nan 8.310 nan 0.000 0.453 201 E N -0.359 119.742 120.200 -0.166 0.000 2.110 201 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 201 E C 1.832 178.432 176.600 0.000 0.000 0.988 201 E CA 1.090 57.444 56.400 -0.077 0.000 0.804 201 E CB -0.213 29.459 29.700 -0.045 0.000 0.745 201 E HN 0.660 nan 8.360 nan 0.000 0.458 202 W N 1.248 122.480 121.300 -0.114 0.000 2.338 202 W HA -0.193 4.467 4.660 -0.000 0.000 0.304 202 W C 1.771 178.257 176.519 -0.054 0.000 1.212 202 W CA 1.652 58.960 57.345 -0.061 0.000 1.264 202 W CB -0.320 29.123 29.460 -0.029 0.000 1.142 202 W HN 0.069 nan 8.180 nan 0.000 0.512 203 L N 0.238 121.503 121.223 0.070 0.000 1.994 203 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 203 L C 2.783 179.539 176.870 -0.190 0.000 1.071 203 L CA 1.794 56.578 54.840 -0.093 0.000 0.745 203 L CB -0.958 41.119 42.059 0.031 0.000 0.892 203 L HN -0.078 nan 8.230 nan 0.000 0.431 204 R N -0.252 120.163 120.500 -0.142 0.000 2.081 204 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 204 R C 2.067 178.278 176.300 -0.149 0.000 1.131 204 R CA 1.035 57.056 56.100 -0.131 0.000 0.960 204 R CB -0.253 29.981 30.300 -0.110 0.000 0.856 204 R HN 0.335 nan 8.270 nan 0.000 0.436 205 E N 0.535 120.632 120.200 -0.172 0.000 2.347 205 E HA -0.095 4.255 4.350 -0.001 0.000 0.196 205 E C 1.584 178.048 176.600 -0.226 0.000 1.008 205 E CA 0.695 56.994 56.400 -0.168 0.000 0.852 205 E CB 0.120 29.737 29.700 -0.138 0.000 0.783 205 E HN 0.152 nan 8.360 nan 0.000 0.505 206 K N 0.467 120.667 120.400 -0.332 0.000 2.186 206 K HA 0.096 4.416 4.320 -0.001 0.000 0.202 206 K C 2.125 178.598 176.600 -0.211 0.000 1.052 206 K CA 0.201 56.273 56.287 -0.358 0.000 0.965 206 K CB -0.105 32.044 32.500 -0.584 0.000 0.746 206 K HN 0.210 nan 8.250 nan 0.000 0.457 207 I N 0.655 121.123 120.570 -0.170 0.000 2.530 207 I HA -0.176 3.994 4.170 -0.001 0.000 0.257 207 I C 1.242 177.306 176.117 -0.089 0.000 1.179 207 I CA 1.028 62.264 61.300 -0.106 0.000 1.440 207 I CB -0.143 37.805 38.000 -0.086 0.000 1.087 207 I HN -0.010 nan 8.210 nan 0.000 0.440 208 T N 1.410 115.904 114.554 -0.100 0.000 3.427 208 T HA 0.208 4.558 4.350 -0.001 0.000 0.306 208 T C 0.458 175.109 174.700 -0.082 0.000 1.733 208 T CA -0.605 61.448 62.100 -0.078 0.000 1.599 208 T CB -0.445 68.382 68.868 -0.068 0.000 0.964 208 T HN 0.295 nan 8.240 nan 0.000 0.701 216 Q N 2.807 122.583 119.800 -0.040 0.000 2.242 216 Q HA 0.110 4.450 4.340 -0.001 0.000 0.284 216 Q C -2.106 173.981 176.000 0.144 0.000 1.130 216 Q CA -0.372 55.443 55.803 0.021 0.000 0.940 216 Q CB -0.370 28.397 28.738 0.049 0.000 1.146 216 Q HN 0.265 nan 8.270 nan 0.000 0.388 217 P HA 0.220 nan 4.420 nan 0.000 0.282 217 P C -0.658 176.734 177.300 0.153 0.000 1.286 217 P CA -0.508 62.672 63.100 0.134 0.000 0.777 217 P CB 0.844 32.562 31.700 0.031 0.000 1.184 218 L N -0.753 120.554 121.223 0.140 0.000 2.526 218 L HA 0.352 4.692 4.340 -0.001 0.000 0.263 218 L C -1.300 175.590 176.870 0.034 0.000 0.943 218 L CA -0.700 54.143 54.840 0.005 0.000 0.859 218 L CB 2.129 44.148 42.059 -0.066 0.000 1.313 218 L HN 0.027 nan 8.230 nan 0.000 0.406 219 V N 5.808 125.730 119.914 0.013 0.000 2.409 219 V HA 0.554 4.673 4.120 -0.001 0.000 0.291 219 V C -0.185 175.892 176.094 -0.027 0.000 1.020 219 V CA -0.389 61.922 62.300 0.019 0.000 0.848 219 V CB 1.629 33.507 31.823 0.091 0.000 0.990 219 V HN 0.545 nan 8.190 nan 0.000 0.430 220 I N 5.269 125.758 120.570 -0.136 0.000 2.382 220 I HA 0.434 4.604 4.170 -0.001 0.000 0.286 220 I C -0.496 175.632 176.117 0.018 0.000 1.002 220 I CA -0.785 60.455 61.300 -0.100 0.000 1.135 220 I CB 1.941 39.813 38.000 -0.214 0.000 1.288 220 I HN 0.265 nan 8.210 nan 0.000 0.448 221 V N 7.423 127.337 119.914 -0.000 0.000 2.407 221 V HA 0.446 4.566 4.120 -0.001 0.000 0.278 221 V C 0.012 176.027 176.094 -0.131 0.000 1.037 221 V CA -0.504 61.797 62.300 0.003 0.000 0.900 221 V CB 1.754 33.596 31.823 0.032 0.000 0.983 221 V HN 0.439 nan 8.190 nan 0.000 0.459 222 V N 2.831 122.689 119.914 -0.093 0.000 2.686 222 V HA 0.741 4.860 4.120 -0.001 0.000 0.306 222 V C 0.684 176.619 176.094 -0.266 0.000 1.065 222 V CA -0.092 62.046 62.300 -0.271 0.000 0.894 222 V CB 1.435 33.010 31.823 -0.413 0.000 1.004 222 V HN 1.128 nan 8.190 nan 0.000 0.424 223 G N 2.684 111.319 108.800 -0.276 0.000 2.338 223 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.296 223 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.296 223 G C 0.086 174.902 174.900 -0.141 0.000 1.040 223 G CA 0.928 45.903 45.100 -0.209 0.000 1.004 223 G HN 1.218 nan 8.290 nan 0.000 0.509 224 T N -1.876 112.612 114.554 -0.109 0.000 2.916 224 T HA 0.649 4.998 4.350 -0.001 0.000 0.305 224 T C 1.283 175.955 174.700 -0.045 0.000 1.119 224 T CA 0.677 62.735 62.100 -0.070 0.000 1.008 224 T CB 1.346 70.192 68.868 -0.036 0.000 1.129 224 T HN 1.069 nan 8.240 nan 0.000 0.480 225 S N 3.515 119.198 115.700 -0.029 0.000 2.593 225 S HA 0.186 4.655 4.470 -0.001 0.000 0.217 225 S C 1.130 175.736 174.600 0.010 0.000 0.966 225 S CA -0.160 58.034 58.200 -0.010 0.000 0.914 225 S CB -0.966 62.230 63.200 -0.005 0.000 0.776 225 S HN 0.901 nan 8.310 nan 0.000 0.523 226 L N -0.078 121.150 121.223 0.008 0.000 3.762 226 L HA -0.273 4.067 4.340 -0.001 0.000 0.460 226 L C 1.105 177.946 176.870 -0.049 0.000 1.255 226 L CA 0.349 55.184 54.840 -0.009 0.000 0.783 226 L CB -1.927 40.152 42.059 0.032 0.000 1.600 226 L HN 0.559 nan 8.230 nan 0.000 0.862 227 A N -0.982 121.827 122.820 -0.017 0.000 2.469 227 A HA 0.553 4.873 4.320 -0.001 0.000 0.245 227 A C 0.345 177.989 177.584 0.100 0.000 1.221 227 A CA 0.106 52.178 52.037 0.058 0.000 0.946 227 A CB 0.744 19.790 19.000 0.076 0.000 1.049 227 A HN 0.139 nan 8.150 nan 0.000 0.529 228 V N 1.074 120.995 119.914 0.013 0.000 2.409 228 V HA 0.425 4.544 4.120 -0.001 0.000 0.291 228 V C -1.003 175.093 176.094 0.003 0.000 1.020 228 V CA -0.623 61.750 62.300 0.122 0.000 0.848 228 V CB 0.685 32.596 31.823 0.147 0.000 0.990 228 V HN 0.387 nan 8.190 nan 0.000 0.430 229 Y N 5.595 125.992 120.300 0.161 0.000 2.453 229 Y HA 0.467 5.016 4.550 -0.001 0.000 0.326 229 Y C -0.845 175.129 175.900 0.123 0.000 1.186 229 Y CA -1.910 56.276 58.100 0.143 0.000 1.200 229 Y CB 1.062 39.589 38.460 0.110 0.000 1.247 229 Y HN 0.442 nan 8.280 nan 0.000 0.482 230 P HA -0.071 nan 4.420 nan 0.000 0.245 230 P C 1.341 178.754 177.300 0.188 0.000 1.212 230 P CA 0.713 63.992 63.100 0.298 0.000 0.774 230 P CB -0.004 31.867 31.700 0.284 0.000 0.999 231 F N 2.412 122.315 119.950 -0.078 0.000 2.126 231 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 231 F C 2.255 177.938 175.800 -0.195 0.000 1.096 231 F CA 1.640 59.562 58.000 -0.129 0.000 1.255 231 F CB -0.447 38.395 39.000 -0.262 0.000 0.997 231 F HN -0.028 nan 8.300 nan 0.000 0.479 232 A N -1.231 121.479 122.820 -0.184 0.000 2.225 232 A HA -0.099 4.220 4.320 -0.001 0.000 0.215 232 A C 2.152 179.533 177.584 -0.338 0.000 1.164 232 A CA 1.580 53.351 52.037 -0.444 0.000 0.710 232 A CB -0.865 17.477 19.000 -1.097 0.000 0.780 232 A HN 0.382 nan 8.150 nan 0.000 0.473 233 S N -0.322 115.290 115.700 -0.146 0.000 2.527 233 S HA 0.105 4.575 4.470 -0.001 0.000 0.222 233 S C 1.610 176.144 174.600 -0.110 0.000 0.985 233 S CA 0.311 58.538 58.200 0.046 0.000 0.921 233 S CB -0.246 63.075 63.200 0.202 0.000 0.772 233 S HN 0.580 nan 8.310 nan 0.000 0.529 234 L N 1.479 122.482 121.223 -0.366 0.000 2.017 234 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 234 L C -0.757 175.905 176.870 -0.346 0.000 1.073 234 L CA 1.470 55.924 54.840 -0.643 0.000 0.745 234 L CB -2.169 39.141 42.059 -1.248 0.000 0.894 234 L HN 0.173 nan 8.230 nan 0.000 0.432 235 P HA -0.232 nan 4.420 nan 0.000 0.215 235 P C 1.341 178.550 177.300 -0.153 0.000 1.157 235 P CA 1.637 64.632 63.100 -0.175 0.000 0.874 235 P CB -0.101 31.526 31.700 -0.122 0.000 0.790 236 E N 0.196 120.333 120.200 -0.105 0.000 2.268 236 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 236 E C 1.288 177.887 176.600 -0.002 0.000 0.995 236 E CA 0.968 57.328 56.400 -0.066 0.000 0.836 236 E CB -0.757 28.932 29.700 -0.018 0.000 0.763 236 E HN 0.353 nan 8.360 nan 0.000 0.491 237 E N 0.706 120.947 120.200 0.068 0.000 2.489 237 E HA 0.140 4.490 4.350 -0.001 0.000 0.193 237 E C 0.187 176.910 176.600 0.204 0.000 1.057 237 E CA -0.220 56.280 56.400 0.168 0.000 0.866 237 E CB 0.194 30.098 29.700 0.339 0.000 0.916 237 E HN 0.346 nan 8.360 nan 0.000 0.500 238 I N 2.679 123.343 120.570 0.158 0.000 2.588 238 I HA 0.056 4.225 4.170 -0.001 0.000 0.283 238 I C -2.117 174.020 176.117 0.033 0.000 1.119 238 I CA -2.121 59.264 61.300 0.141 0.000 1.419 238 I CB 0.346 38.395 38.000 0.082 0.000 1.394 238 I HN -0.278 nan 8.210 nan 0.000 0.562 239 P HA -0.031 nan 4.420 nan 0.000 0.262 239 P C 0.333 177.618 177.300 -0.026 0.000 1.182 239 P CA -0.048 63.036 63.100 -0.026 0.000 0.761 239 P CB 0.499 32.174 31.700 -0.043 0.000 0.795 240 R N 4.320 124.801 120.500 -0.032 0.000 2.117 240 R HA -0.185 4.155 4.340 -0.001 0.000 0.243 240 R C 1.140 177.424 176.300 -0.027 0.000 1.143 240 R CA 1.893 57.972 56.100 -0.033 0.000 0.968 240 R CB -0.389 29.892 30.300 -0.031 0.000 0.863 240 R HN 0.378 nan 8.270 nan 0.000 0.444 241 K N -0.560 119.825 120.400 -0.025 0.000 2.458 241 K HA 0.127 4.447 4.320 -0.001 0.000 0.194 241 K C -0.568 176.026 176.600 -0.011 0.000 1.024 241 K CA 0.002 56.277 56.287 -0.019 0.000 1.108 241 K CB 0.747 33.232 32.500 -0.025 0.000 0.846 241 K HN -0.031 nan 8.250 nan 0.000 0.518 242 V N 2.265 122.172 119.914 -0.011 0.000 2.370 242 V HA 0.108 4.228 4.120 -0.001 0.000 0.279 242 V C 0.075 176.168 176.094 -0.002 0.000 1.029 242 V CA -1.004 61.297 62.300 0.001 0.000 0.870 242 V CB 1.294 33.124 31.823 0.012 0.000 0.984 242 V HN 0.108 nan 8.190 nan 0.000 0.451 243 K N 5.506 125.898 120.400 -0.014 0.000 2.472 243 K HA 0.170 4.490 4.320 -0.001 0.000 0.280 243 K C -0.064 176.523 176.600 -0.021 0.000 1.028 243 K CA 0.053 56.317 56.287 -0.039 0.000 1.045 243 K CB 0.360 32.783 32.500 -0.129 0.000 0.902 243 K HN 0.601 nan 8.250 nan 0.000 0.478 244 R N 2.729 123.246 120.500 0.028 0.000 2.460 244 R HA 0.423 4.762 4.340 -0.001 0.000 0.303 244 R C -1.001 175.411 176.300 0.186 0.000 0.968 244 R CA -0.942 55.231 56.100 0.122 0.000 0.889 244 R CB 1.880 32.248 30.300 0.113 0.000 1.123 244 R HN 0.279 nan 8.270 nan 0.000 0.455 245 V N 3.898 123.900 119.914 0.147 0.000 2.735 245 V HA 0.427 4.546 4.120 -0.001 0.000 0.310 245 V C -1.042 174.954 176.094 -0.162 0.000 1.061 245 V CA -0.929 61.380 62.300 0.017 0.000 0.913 245 V CB 2.054 33.873 31.823 -0.007 0.000 1.005 245 V HN 0.503 nan 8.190 nan 0.000 0.428 246 L N 5.068 126.036 121.223 -0.425 0.000 2.372 246 L HA 0.677 5.017 4.340 -0.001 0.000 0.274 246 L C -0.752 175.787 176.870 -0.551 0.000 0.988 246 L CA -0.014 54.386 54.840 -0.734 0.000 0.833 246 L CB 1.336 42.537 42.059 -1.429 0.000 1.236 246 L HN 0.818 nan 8.230 nan 0.000 0.410 247 C N 5.466 124.434 119.300 -0.553 0.000 2.258 247 C HA 0.816 5.275 4.460 -0.001 0.000 0.321 247 C C -0.403 174.328 174.990 -0.432 0.000 1.168 247 C CA -0.185 58.470 59.018 -0.605 0.000 1.531 247 C CB -1.060 26.012 27.740 -1.114 0.000 2.095 247 C HN 0.934 nan 8.230 nan 0.000 0.449 248 N N 2.709 121.228 118.700 -0.303 0.000 2.484 248 N HA 0.408 5.147 4.740 -0.001 0.000 0.269 248 N C 0.474 175.942 175.510 -0.070 0.000 1.237 248 N CA -0.775 52.159 53.050 -0.194 0.000 0.838 248 N CB 1.276 39.648 38.487 -0.192 0.000 1.593 248 N HN 0.466 nan 8.380 nan 0.000 0.485 249 L N 0.134 121.304 121.223 -0.088 0.000 2.265 249 L HA 0.073 4.413 4.340 -0.001 0.000 0.215 249 L C 0.001 176.810 176.870 -0.101 0.000 1.117 249 L CA 1.223 55.999 54.840 -0.107 0.000 0.782 249 L CB -0.232 41.742 42.059 -0.141 0.000 0.914 249 L HN 0.508 nan 8.230 nan 0.000 0.441 250 E N -1.236 118.941 120.200 -0.038 0.000 2.340 250 E HA 0.265 4.614 4.350 -0.001 0.000 0.273 250 E C -0.839 175.804 176.600 0.072 0.000 0.891 250 E CA -0.556 55.814 56.400 -0.050 0.000 0.757 250 E CB 1.962 31.616 29.700 -0.077 0.000 1.231 250 E HN -0.174 nan 8.360 nan 0.000 0.439 251 T N 1.728 116.381 114.554 0.165 0.000 2.799 251 T HA 0.320 4.669 4.350 -0.001 0.000 0.296 251 T C 0.040 174.780 174.700 0.066 0.000 0.947 251 T CA -0.347 61.822 62.100 0.115 0.000 1.141 251 T CB 0.106 69.066 68.868 0.154 0.000 0.891 251 T HN 0.330 nan 8.240 nan 0.000 0.533 252 V N 0.662 120.613 119.914 0.061 0.000 3.167 252 V HA 1.026 5.145 4.120 -0.001 0.000 0.310 252 V C 0.748 176.942 176.094 0.165 0.000 1.207 252 V CA -0.203 62.147 62.300 0.084 0.000 1.059 252 V CB 1.028 32.875 31.823 0.040 0.000 1.079 252 V HN 1.079 nan 8.190 nan 0.000 0.446 253 G N 0.984 109.862 108.800 0.131 0.000 2.594 253 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.297 253 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.297 253 G C 0.497 175.474 174.900 0.128 0.000 1.273 253 G CA 1.367 46.549 45.100 0.138 0.000 0.974 253 G HN 1.453 nan 8.290 nan 0.000 0.552 254 D N -0.460 119.983 120.400 0.072 0.000 2.218 254 D HA 0.035 4.675 4.640 -0.001 0.000 0.204 254 D C 2.334 178.585 176.300 -0.081 0.000 0.976 254 D CA 1.653 55.623 54.000 -0.048 0.000 0.853 254 D CB -0.209 40.488 40.800 -0.172 0.000 0.939 254 D HN 0.340 nan 8.370 nan 0.000 0.481 255 F N 0.250 120.197 119.950 -0.006 0.000 2.451 255 F HA 0.053 4.580 4.527 -0.001 0.000 0.299 255 F C 2.336 178.135 175.800 -0.002 0.000 1.101 255 F CA 0.714 58.706 58.000 -0.013 0.000 1.436 255 F CB -0.044 38.939 39.000 -0.028 0.000 1.074 255 F HN -0.058 nan 8.300 nan 0.000 0.553 256 K N -0.031 120.475 120.400 0.176 0.000 2.287 256 K HA 0.186 4.506 4.320 -0.001 0.000 0.199 256 K C 2.175 178.814 176.600 0.065 0.000 1.061 256 K CA 0.811 57.163 56.287 0.109 0.000 0.976 256 K CB -0.050 32.509 32.500 0.098 0.000 0.898 256 K HN 0.076 nan 8.250 nan 0.000 0.492 257 A N 1.126 123.978 122.820 0.054 0.000 1.930 257 A HA 0.025 4.345 4.320 -0.001 0.000 0.215 257 A C 0.520 178.112 177.584 0.013 0.000 1.176 257 A CA 0.874 52.931 52.037 0.033 0.000 0.632 257 A CB 0.011 19.033 19.000 0.037 0.000 0.819 257 A HN 0.352 nan 8.150 nan 0.000 0.445 258 N N 0.176 118.873 118.700 -0.005 0.000 2.711 258 N HA 0.078 4.818 4.740 -0.001 0.000 0.263 258 N C -0.961 174.522 175.510 -0.044 0.000 1.667 258 N CA -0.333 52.703 53.050 -0.024 0.000 0.785 258 N CB 0.930 39.395 38.487 -0.037 0.000 1.231 258 N HN 0.225 nan 8.380 nan 0.000 0.503 259 K N 1.624 122.017 120.400 -0.012 0.000 2.518 259 K HA 0.078 4.397 4.320 -0.001 0.000 0.276 259 K C -0.183 176.404 176.600 -0.022 0.000 0.974 259 K CA 0.422 56.707 56.287 -0.003 0.000 0.986 259 K CB 0.848 33.368 32.500 0.034 0.000 0.901 259 K HN 0.334 nan 8.250 nan 0.000 0.497 260 R N 4.301 124.786 120.500 -0.026 0.000 2.562 260 R HA 0.221 4.560 4.340 -0.001 0.000 0.298 260 R C -1.720 174.579 176.300 -0.001 0.000 0.961 260 R CA -2.042 54.043 56.100 -0.026 0.000 0.881 260 R CB 1.207 31.475 30.300 -0.053 0.000 1.159 260 R HN 0.386 nan 8.270 nan 0.000 0.450 261 P HA -0.262 nan 4.420 nan 0.000 0.218 261 P C 1.039 178.346 177.300 0.013 0.000 1.152 261 P CA 1.780 64.884 63.100 0.007 0.000 0.857 261 P CB 0.185 31.887 31.700 0.003 0.000 0.787 262 T N -5.939 108.622 114.554 0.011 0.000 3.129 262 T HA 0.055 4.404 4.350 -0.001 0.000 0.251 262 T C 0.473 175.190 174.700 0.029 0.000 1.117 262 T CA -0.169 61.942 62.100 0.018 0.000 1.034 262 T CB -0.672 68.206 68.868 0.016 0.000 0.968 262 T HN -0.064 nan 8.240 nan 0.000 0.526 263 D N 2.030 122.454 120.400 0.041 0.000 2.493 263 D HA 0.259 4.899 4.640 -0.001 0.000 0.240 263 D C -0.479 175.867 176.300 0.076 0.000 1.142 263 D CA -0.102 53.956 54.000 0.098 0.000 0.872 263 D CB 0.933 41.821 40.800 0.147 0.000 1.173 263 D HN 0.231 nan 8.370 nan 0.000 0.467 264 L N 4.457 125.721 121.223 0.069 0.000 2.318 264 L HA 0.407 4.746 4.340 -0.001 0.000 0.277 264 L C -0.936 175.895 176.870 -0.065 0.000 1.008 264 L CA -0.390 54.454 54.840 0.005 0.000 0.846 264 L CB 0.723 42.786 42.059 0.007 0.000 1.220 264 L HN 0.279 nan 8.230 nan 0.000 0.423 265 I N 5.723 126.222 120.570 -0.119 0.000 2.331 265 I HA 0.365 4.534 4.170 -0.001 0.000 0.292 265 I C -0.597 175.321 176.117 -0.332 0.000 0.998 265 I CA -0.721 60.412 61.300 -0.278 0.000 1.267 265 I CB 1.525 39.343 38.000 -0.303 0.000 1.386 265 I HN 0.263 nan 8.210 nan 0.000 0.476 266 V N 5.953 125.644 119.914 -0.372 0.000 2.325 266 V HA 0.205 4.325 4.120 -0.001 0.000 0.280 266 V C -0.207 175.711 176.094 -0.294 0.000 1.016 266 V CA -0.753 61.385 62.300 -0.271 0.000 0.818 266 V CB 0.749 32.493 31.823 -0.132 0.000 1.019 266 V HN 0.553 nan 8.190 nan 0.000 0.434 267 H N 4.587 123.583 119.070 -0.124 0.000 3.157 267 H HA 0.569 5.125 4.556 -0.001 0.000 0.260 267 H C 0.051 175.283 175.328 -0.161 0.000 1.232 267 H CA 0.174 56.129 56.048 -0.155 0.000 1.488 267 H CB 0.864 30.548 29.762 -0.131 0.000 1.548 267 H HN 0.667 nan 8.280 nan 0.000 0.487 268 Q N 2.340 122.088 119.800 -0.087 0.000 2.578 268 Q HA 0.220 4.559 4.340 -0.001 0.000 0.284 268 Q C -1.569 174.368 176.000 -0.104 0.000 0.960 268 Q CA -0.749 54.992 55.803 -0.102 0.000 0.809 268 Q CB 1.194 29.963 28.738 0.050 0.000 1.462 268 Q HN 0.452 nan 8.270 nan 0.000 0.392 269 Y N 1.022 121.340 120.300 0.031 0.000 2.497 269 Y HA 0.046 4.596 4.550 -0.001 0.000 0.334 269 Y C 1.799 177.720 175.900 0.035 0.000 1.199 269 Y CA 0.864 58.971 58.100 0.011 0.000 1.425 269 Y CB 0.991 39.473 38.460 0.037 0.000 1.291 269 Y HN 0.861 nan 8.280 nan 0.000 0.562 270 S N -0.005 115.762 115.700 0.111 0.000 2.383 270 S HA -0.240 4.230 4.470 -0.001 0.000 0.229 270 S C 1.254 176.021 174.600 0.277 0.000 1.030 270 S CA 1.796 60.003 58.200 0.012 0.000 1.002 270 S CB -0.159 62.809 63.200 -0.386 0.000 0.829 270 S HN 0.752 nan 8.310 nan 0.000 0.467 271 D N 1.325 121.872 120.400 0.245 0.000 2.144 271 D HA -0.018 4.621 4.640 -0.001 0.000 0.200 271 D C 2.049 178.511 176.300 0.270 0.000 0.978 271 D CA 1.337 55.502 54.000 0.276 0.000 0.833 271 D CB -0.372 40.542 40.800 0.189 0.000 0.961 271 D HN 0.552 nan 8.370 nan 0.000 0.470 272 E N 0.088 120.453 120.200 0.274 0.000 2.107 272 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 272 E C 1.830 178.573 176.600 0.238 0.000 0.982 272 E CA 0.460 57.005 56.400 0.242 0.000 0.809 272 E CB -0.488 29.381 29.700 0.281 0.000 0.756 272 E HN 0.217 nan 8.360 nan 0.000 0.459 273 F N 0.891 120.923 119.950 0.136 0.000 2.095 273 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 273 F C 2.027 177.904 175.800 0.128 0.000 1.104 273 F CA 1.958 60.027 58.000 0.114 0.000 1.232 273 F CB -0.833 38.231 39.000 0.107 0.000 0.987 273 F HN 0.100 nan 8.300 nan 0.000 0.475 274 A N -0.164 122.751 122.820 0.158 0.000 1.908 274 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 274 A C 2.097 179.583 177.584 -0.163 0.000 1.181 274 A CA 1.891 53.905 52.037 -0.039 0.000 0.627 274 A CB -1.061 18.042 19.000 0.172 0.000 0.818 274 A HN 0.501 nan 8.150 nan 0.000 0.445 275 E N -0.023 120.181 120.200 0.007 0.000 2.058 275 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 275 E C 2.186 178.753 176.600 -0.055 0.000 0.997 275 E CA 1.956 58.371 56.400 0.026 0.000 0.801 275 E CB -0.300 29.472 29.700 0.119 0.000 0.746 275 E HN 0.724 nan 8.360 nan 0.000 0.450 276 Q N -0.708 119.054 119.800 -0.063 0.000 2.167 276 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 276 Q C 2.094 177.989 176.000 -0.175 0.000 0.970 276 Q CA 1.045 56.797 55.803 -0.085 0.000 0.855 276 Q CB -0.090 28.623 28.738 -0.040 0.000 0.911 276 Q HN 0.259 nan 8.270 nan 0.000 0.438 277 L N -0.176 120.864 121.223 -0.306 0.000 2.109 277 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 277 L C 2.012 178.725 176.870 -0.261 0.000 1.086 277 L CA 1.274 55.916 54.840 -0.330 0.000 0.760 277 L CB -0.317 41.445 42.059 -0.495 0.000 0.910 277 L HN -0.030 nan 8.230 nan 0.000 0.437 278 V N -0.319 119.436 119.914 -0.266 0.000 2.407 278 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 278 V C 2.600 178.601 176.094 -0.156 0.000 1.055 278 V CA 1.681 63.842 62.300 -0.232 0.000 1.049 278 V CB -0.486 31.090 31.823 -0.411 0.000 0.662 278 V HN 0.509 nan 8.190 nan 0.000 0.455 279 E N 0.410 120.537 120.200 -0.122 0.000 2.072 279 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 279 E C 2.155 178.688 176.600 -0.111 0.000 0.985 279 E CA 1.256 57.612 56.400 -0.073 0.000 0.801 279 E CB -0.156 29.521 29.700 -0.039 0.000 0.750 279 E HN 0.511 nan 8.360 nan 0.000 0.452 280 E N -0.102 120.008 120.200 -0.149 0.000 2.208 280 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 280 E C 2.047 178.502 176.600 -0.242 0.000 0.988 280 E CA 0.501 56.807 56.400 -0.157 0.000 0.828 280 E CB -0.007 29.611 29.700 -0.136 0.000 0.763 280 E HN 0.377 nan 8.360 nan 0.000 0.478 281 L N -0.543 120.450 121.223 -0.384 0.000 2.446 281 L HA 0.108 4.448 4.340 -0.001 0.000 0.219 281 L C 1.329 177.804 176.870 -0.659 0.000 1.116 281 L CA 0.552 54.976 54.840 -0.694 0.000 0.844 281 L CB -0.064 41.251 42.059 -1.240 0.000 0.970 281 L HN 0.215 nan 8.230 nan 0.000 0.457 282 G N -1.309 107.288 108.800 -0.339 0.000 2.137 282 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.237 282 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.237 282 G C 0.017 174.974 174.900 0.095 0.000 1.002 282 G CA -0.135 44.897 45.100 -0.115 0.000 0.702 282 G HN 0.333 nan 8.290 nan 0.000 0.515 283 W N 0.737 122.035 121.300 -0.004 0.000 3.194 283 W HA 0.388 5.048 4.660 -0.000 0.000 0.408 283 W C 1.546 178.114 176.519 0.081 0.000 1.072 283 W CA -0.210 57.150 57.345 0.025 0.000 1.953 283 W CB -0.439 29.027 29.460 0.010 0.000 1.091 283 W HN 0.444 nan 8.180 nan 0.000 0.699 284 Q N 0.573 120.524 119.800 0.252 0.000 2.112 284 Q HA -0.250 4.090 4.340 -0.001 0.000 0.206 284 Q C 1.993 178.134 176.000 0.234 0.000 0.987 284 Q CA 2.234 58.180 55.803 0.238 0.000 0.858 284 Q CB -0.307 28.520 28.738 0.150 0.000 0.905 284 Q HN 0.401 nan 8.270 nan 0.000 0.420 285 E N 0.665 120.973 120.200 0.179 0.000 2.023 285 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 285 E C 1.079 177.750 176.600 0.118 0.000 1.003 285 E CA 1.662 58.136 56.400 0.123 0.000 0.809 285 E CB 0.008 29.765 29.700 0.095 0.000 0.755 285 E HN 0.381 nan 8.360 nan 0.000 0.449 286 D N -0.282 120.201 120.400 0.137 0.000 2.117 286 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 286 D C 1.550 177.944 176.300 0.157 0.000 0.987 286 D CA 0.910 54.967 54.000 0.094 0.000 0.829 286 D CB -0.272 40.541 40.800 0.022 0.000 0.961 286 D HN 0.173 nan 8.370 nan 0.000 0.460 287 F N 1.599 121.593 119.950 0.075 0.000 2.075 287 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 287 F C 2.274 178.086 175.800 0.020 0.000 1.113 287 F CA 1.365 59.410 58.000 0.074 0.000 1.218 287 F CB -0.428 38.650 39.000 0.130 0.000 0.984 287 F HN -0.181 nan 8.300 nan 0.000 0.472 288 E N 0.688 120.916 120.200 0.047 0.000 2.130 288 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 288 E C 2.244 178.764 176.600 -0.134 0.000 0.998 288 E CA 1.882 58.232 56.400 -0.083 0.000 0.806 288 E CB -0.408 29.301 29.700 0.014 0.000 0.738 288 E HN 0.457 nan 8.360 nan 0.000 0.459 289 K N -0.075 120.280 120.400 -0.075 0.000 2.026 289 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 289 K C 2.186 178.697 176.600 -0.148 0.000 1.048 289 K CA 1.646 57.882 56.287 -0.084 0.000 0.929 289 K CB -0.251 32.225 32.500 -0.040 0.000 0.713 289 K HN 0.198 nan 8.250 nan 0.000 0.439 290 I N 1.357 121.822 120.570 -0.175 0.000 2.163 290 I HA -0.321 3.848 4.170 -0.001 0.000 0.243 290 I C 2.215 178.053 176.117 -0.465 0.000 1.085 290 I CA 1.222 62.373 61.300 -0.249 0.000 1.347 290 I CB -0.287 37.608 38.000 -0.176 0.000 1.044 290 I HN 0.212 nan 8.210 nan 0.000 0.408 291 L N 0.325 121.206 121.223 -0.570 0.000 2.131 291 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 291 L C 2.530 179.170 176.870 -0.382 0.000 1.092 291 L CA 1.910 56.379 54.840 -0.619 0.000 0.759 291 L CB -0.975 40.746 42.059 -0.563 0.000 0.903 291 L HN 0.459 nan 8.230 nan 0.000 0.435 292 T N -3.190 111.206 114.554 -0.263 0.000 3.107 292 T HA 0.349 4.698 4.350 -0.001 0.000 0.249 292 T C 0.888 175.503 174.700 -0.142 0.000 1.096 292 T CA 0.200 62.200 62.100 -0.166 0.000 1.012 292 T CB -0.038 68.761 68.868 -0.114 0.000 0.977 292 T HN 0.207 nan 8.240 nan 0.000 0.527 293 A N 0.000 122.715 122.820 -0.175 0.000 2.254 293 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 293 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 293 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486