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 1szd_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 0.000 176.339 176.300 0.065 0.000 1.140 -2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 -2 M CB 0.000 32.658 32.600 0.097 0.000 1.302 -1 A N 2.518 125.365 122.820 0.044 0.000 2.598 -1 A HA 0.330 4.649 4.320 -0.001 0.000 0.239 -1 A C 0.625 178.223 177.584 0.023 0.000 1.032 -1 A CA 1.206 53.266 52.037 0.038 0.000 0.760 -1 A CB -0.099 18.916 19.000 0.025 0.000 0.946 -1 A HN 0.532 nan 8.150 nan 0.000 0.512 0 S N 2.153 117.876 115.700 0.038 0.000 2.667 0 S HA 0.885 5.354 4.470 -0.001 0.000 0.292 0 S C -0.415 174.212 174.600 0.045 0.000 1.126 0 S CA -0.274 57.935 58.200 0.015 0.000 0.881 0 S CB 1.572 64.805 63.200 0.055 0.000 1.132 0 S HN 1.446 nan 8.310 nan 0.000 0.492 1 M N -0.299 119.335 119.600 0.058 0.000 2.622 1 M HA 0.652 5.131 4.480 -0.001 0.000 0.276 1 M C -0.438 176.013 176.300 0.251 0.000 1.265 1 M CA -0.761 54.611 55.300 0.120 0.000 0.850 1 M CB 1.622 34.274 32.600 0.086 0.000 1.720 1 M HN 0.572 nan 8.290 nan 0.000 0.465 2 S N 0.222 116.046 115.700 0.207 0.000 2.572 2 S HA 0.175 4.644 4.470 -0.001 0.000 0.279 2 S C 0.730 175.463 174.600 0.222 0.000 1.341 2 S CA -0.352 57.968 58.200 0.201 0.000 1.043 2 S CB 1.280 64.546 63.200 0.109 0.000 0.887 2 S HN 0.656 nan 8.310 nan 0.000 0.516 3 V N 3.815 123.737 119.914 0.013 0.000 2.515 3 V HA 0.077 4.196 4.120 -0.001 0.000 0.250 3 V C 0.834 176.906 176.094 -0.036 0.000 1.058 3 V CA 2.229 64.414 62.300 -0.193 0.000 1.064 3 V CB -0.374 31.093 31.823 -0.594 0.000 0.675 3 V HN 0.968 nan 8.190 nan 0.000 0.461 4 S N -2.911 112.782 115.700 -0.011 0.000 2.819 4 S HA 0.217 4.686 4.470 -0.001 0.000 0.299 4 S C 0.743 175.357 174.600 0.023 0.000 1.192 4 S CA 0.399 58.602 58.200 0.005 0.000 0.847 4 S CB 1.069 64.258 63.200 -0.017 0.000 1.224 4 S HN 0.090 nan 8.310 nan 0.000 0.537 5 T N 0.330 114.896 114.554 0.020 0.000 2.995 5 T HA 0.227 4.576 4.350 -0.001 0.000 0.269 5 T C 0.847 175.561 174.700 0.022 0.000 1.091 5 T CA 0.989 63.102 62.100 0.023 0.000 1.128 5 T CB -1.216 67.663 68.868 0.019 0.000 0.891 5 T HN 1.063 nan 8.240 nan 0.000 0.492 6 A N 1.291 124.122 122.820 0.018 0.000 2.520 6 A HA 0.483 4.802 4.320 -0.001 0.000 0.245 6 A C 0.506 178.105 177.584 0.026 0.000 1.072 6 A CA -0.104 51.945 52.037 0.020 0.000 0.761 6 A CB 0.098 19.110 19.000 0.020 0.000 1.004 6 A HN 0.386 nan 8.150 nan 0.000 0.499 7 S N 0.884 116.600 115.700 0.026 0.000 2.537 7 S HA 0.409 4.879 4.470 -0.001 0.000 0.275 7 S C 1.229 175.848 174.600 0.032 0.000 1.272 7 S CA 0.085 58.304 58.200 0.031 0.000 1.050 7 S CB 0.457 63.674 63.200 0.028 0.000 0.961 7 S HN 1.071 nan 8.310 nan 0.000 0.496 8 T N 1.318 115.898 114.554 0.043 0.000 3.054 8 T HA 0.279 4.628 4.350 -0.001 0.000 0.255 8 T C 1.012 175.744 174.700 0.053 0.000 1.035 8 T CA -0.215 61.914 62.100 0.049 0.000 0.941 8 T CB -0.114 68.797 68.868 0.072 0.000 1.026 8 T HN 0.704 nan 8.240 nan 0.000 0.533 9 E N 1.299 121.523 120.200 0.041 0.000 2.118 9 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 9 E C 1.829 178.440 176.600 0.019 0.000 0.992 9 E CA 1.160 57.576 56.400 0.027 0.000 0.804 9 E CB -0.212 29.499 29.700 0.019 0.000 0.741 9 E HN 0.365 nan 8.360 nan 0.000 0.458 10 M N 0.425 120.036 119.600 0.019 0.000 2.132 10 M HA -0.093 4.386 4.480 -0.001 0.000 0.263 10 M C 2.365 178.677 176.300 0.019 0.000 1.065 10 M CA 1.266 56.575 55.300 0.014 0.000 1.122 10 M CB -0.829 31.778 32.600 0.012 0.000 1.365 10 M HN -0.039 nan 8.290 nan 0.000 0.411 11 S N 0.404 116.120 115.700 0.026 0.000 2.368 11 S HA -0.075 4.395 4.470 -0.001 0.000 0.225 11 S C 2.122 176.757 174.600 0.059 0.000 1.030 11 S CA 1.118 59.337 58.200 0.033 0.000 0.999 11 S CB -0.320 62.894 63.200 0.023 0.000 0.844 11 S HN 0.277 nan 8.310 nan 0.000 0.459 12 V N 1.882 121.839 119.914 0.071 0.000 2.515 12 V HA -0.132 3.987 4.120 -0.001 0.000 0.250 12 V C 2.409 178.511 176.094 0.013 0.000 1.058 12 V CA 1.437 63.778 62.300 0.067 0.000 1.064 12 V CB -0.642 31.193 31.823 0.020 0.000 0.675 12 V HN 0.358 nan 8.190 nan 0.000 0.461 13 R N 0.213 120.716 120.500 0.004 0.000 2.091 13 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 13 R C 2.435 178.736 176.300 0.002 0.000 1.136 13 R CA 1.715 57.808 56.100 -0.011 0.000 0.959 13 R CB -0.314 29.981 30.300 -0.007 0.000 0.856 13 R HN 0.524 nan 8.270 nan 0.000 0.437 14 K N 0.380 120.793 120.400 0.023 0.000 2.032 14 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 14 K C 2.113 178.751 176.600 0.063 0.000 1.048 14 K CA 1.616 57.927 56.287 0.040 0.000 0.927 14 K CB -0.289 32.236 32.500 0.042 0.000 0.712 14 K HN 0.182 nan 8.250 nan 0.000 0.441 15 I N 1.181 121.788 120.570 0.061 0.000 2.163 15 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 15 I C 2.596 178.749 176.117 0.060 0.000 1.085 15 I CA 1.370 62.715 61.300 0.076 0.000 1.347 15 I CB -0.539 37.525 38.000 0.107 0.000 1.044 15 I HN 0.187 nan 8.210 nan 0.000 0.408 16 A N 0.693 123.508 122.820 -0.008 0.000 1.933 16 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 16 A C 2.545 180.100 177.584 -0.049 0.000 1.175 16 A CA 1.836 53.825 52.037 -0.081 0.000 0.628 16 A CB -0.778 18.140 19.000 -0.136 0.000 0.814 16 A HN 0.455 nan 8.150 nan 0.000 0.444 17 A N -0.974 121.842 122.820 -0.007 0.000 1.902 17 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 17 A C 1.997 179.594 177.584 0.021 0.000 1.181 17 A CA 2.012 54.048 52.037 -0.002 0.000 0.623 17 A CB -0.899 18.107 19.000 0.010 0.000 0.818 17 A HN 0.779 nan 8.150 nan 0.000 0.443 18 H N -0.689 118.369 119.070 -0.020 0.000 2.321 18 H HA -0.070 4.486 4.556 -0.001 0.000 0.300 18 H C 2.016 177.338 175.328 -0.011 0.000 1.087 18 H CA 2.292 58.336 56.048 -0.007 0.000 1.319 18 H CB -0.199 29.570 29.762 0.011 0.000 1.379 18 H HN 0.429 nan 8.280 nan 0.000 0.501 19 M N 0.004 119.686 119.600 0.136 0.000 2.159 19 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 19 M C 2.149 178.437 176.300 -0.019 0.000 1.063 19 M CA 1.551 56.889 55.300 0.062 0.000 1.110 19 M CB 0.014 32.616 32.600 0.002 0.000 1.374 19 M HN 0.217 nan 8.290 nan 0.000 0.411 20 K N -0.466 119.905 120.400 -0.049 0.000 2.155 20 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 20 K C 2.026 178.594 176.600 -0.053 0.000 1.052 20 K CA 1.199 57.455 56.287 -0.052 0.000 0.948 20 K CB 0.003 32.465 32.500 -0.062 0.000 0.728 20 K HN 0.190 nan 8.250 nan 0.000 0.448 21 S N 1.019 116.668 115.700 -0.085 0.000 2.414 21 S HA 0.017 4.487 4.470 -0.001 0.000 0.227 21 S C 0.657 175.188 174.600 -0.115 0.000 1.022 21 S CA 0.632 58.769 58.200 -0.106 0.000 0.958 21 S CB 0.056 63.167 63.200 -0.149 0.000 0.797 21 S HN 0.283 nan 8.310 nan 0.000 0.493 22 N N 1.893 120.513 118.700 -0.132 0.000 2.990 22 N HA 0.184 4.924 4.740 -0.001 0.000 0.288 22 N C -2.232 173.269 175.510 -0.015 0.000 1.624 22 N CA -1.137 51.858 53.050 -0.091 0.000 0.961 22 N CB 1.191 39.595 38.487 -0.139 0.000 1.259 22 N HN 0.277 nan 8.380 nan 0.000 0.489 23 P HA -0.122 nan 4.420 nan 0.000 0.217 23 P C 0.315 177.645 177.300 0.051 0.000 1.148 23 P CA 1.366 64.485 63.100 0.031 0.000 0.828 23 P CB 0.372 32.086 31.700 0.024 0.000 0.783 24 N N -0.542 118.182 118.700 0.041 0.000 2.314 24 N HA 0.235 4.974 4.740 -0.001 0.000 0.200 24 N C 0.516 176.079 175.510 0.089 0.000 1.135 24 N CA -0.074 53.011 53.050 0.059 0.000 0.835 24 N CB -0.077 38.434 38.487 0.040 0.000 0.989 24 N HN 0.205 nan 8.380 nan 0.000 0.478 25 A N 0.318 123.196 122.820 0.096 0.000 2.271 25 A HA 0.565 4.884 4.320 -0.001 0.000 0.288 25 A C 0.286 178.003 177.584 0.221 0.000 1.094 25 A CA -0.266 51.858 52.037 0.146 0.000 0.828 25 A CB 0.970 20.046 19.000 0.127 0.000 1.091 25 A HN 0.099 nan 8.150 nan 0.000 0.493 26 K N -0.681 119.924 120.400 0.342 0.000 2.395 26 K HA 0.696 5.016 4.320 -0.001 0.000 0.245 26 K C -1.543 175.285 176.600 0.380 0.000 1.017 26 K CA -0.736 55.769 56.287 0.364 0.000 0.852 26 K CB 2.345 35.081 32.500 0.393 0.000 1.311 26 K HN 0.400 nan 8.250 nan 0.000 0.452 27 V N 1.984 122.087 119.914 0.315 0.000 2.680 27 V HA 0.474 4.593 4.120 -0.001 0.000 0.309 27 V C -0.543 175.649 176.094 0.163 0.000 1.052 27 V CA -0.869 61.556 62.300 0.208 0.000 0.908 27 V CB 1.803 33.712 31.823 0.143 0.000 1.001 27 V HN 0.585 nan 8.190 nan 0.000 0.431 28 I N 3.655 124.286 120.570 0.102 0.000 2.378 28 I HA 0.475 4.644 4.170 -0.001 0.000 0.291 28 I C -1.024 175.128 176.117 0.059 0.000 0.992 28 I CA -0.196 61.211 61.300 0.179 0.000 1.154 28 I CB 1.465 39.635 38.000 0.283 0.000 1.315 28 I HN 0.427 nan 8.210 nan 0.000 0.448 29 F N 5.964 126.051 119.950 0.228 0.000 2.458 29 F HA 0.578 5.104 4.527 -0.001 0.000 0.330 29 F C 0.098 176.039 175.800 0.234 0.000 1.082 29 F CA -0.555 57.569 58.000 0.207 0.000 0.995 29 F CB 1.691 40.805 39.000 0.190 0.000 1.170 29 F HN 0.190 nan 8.300 nan 0.000 0.478 30 M N 4.716 124.535 119.600 0.365 0.000 2.106 30 M HA 0.526 5.005 4.480 -0.001 0.000 0.288 30 M C -1.255 175.229 176.300 0.307 0.000 0.941 30 M CA -0.799 54.680 55.300 0.297 0.000 0.934 30 M CB 1.879 34.497 32.600 0.030 0.000 1.551 30 M HN 0.383 nan 8.290 nan 0.000 0.437 31 V N 0.062 120.177 119.914 0.335 0.000 3.001 31 V HA 1.130 5.250 4.120 -0.001 0.000 0.314 31 V C -0.270 175.844 176.094 0.033 0.000 1.099 31 V CA -0.347 62.041 62.300 0.146 0.000 0.989 31 V CB 1.693 33.577 31.823 0.102 0.000 1.040 31 V HN 0.865 nan 8.190 nan 0.000 0.434 32 G N 0.160 108.926 108.800 -0.057 0.000 3.176 32 G HA2 0.649 4.608 3.960 -0.001 0.000 0.272 32 G HA3 0.649 4.608 3.960 -0.001 0.000 0.272 32 G C 0.729 175.571 174.900 -0.098 0.000 1.349 32 G CA -0.241 44.790 45.100 -0.114 0.000 0.953 32 G HN 1.450 nan 8.290 nan 0.000 0.559 33 A N -0.825 121.950 122.820 -0.076 0.000 2.076 33 A HA 0.087 4.406 4.320 -0.001 0.000 0.220 33 A C 2.479 180.032 177.584 -0.052 0.000 1.160 33 A CA 2.468 54.478 52.037 -0.044 0.000 0.653 33 A CB -0.985 18.013 19.000 -0.004 0.000 0.801 33 A HN 1.302 nan 8.150 nan 0.000 0.455 34 G N 0.908 109.662 108.800 -0.077 0.000 2.450 34 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.220 34 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.220 34 G C 1.416 176.243 174.900 -0.123 0.000 1.130 34 G CA 1.138 46.186 45.100 -0.087 0.000 0.760 34 G HN 0.958 nan 8.290 nan 0.000 0.557 35 I N -2.193 118.261 120.570 -0.194 0.000 3.291 35 I HA 0.191 4.360 4.170 -0.001 0.000 0.279 35 I C 1.560 177.630 176.117 -0.080 0.000 1.294 35 I CA 0.953 62.089 61.300 -0.275 0.000 1.428 35 I CB 0.324 38.019 38.000 -0.508 0.000 1.070 35 I HN -0.046 nan 8.210 nan 0.000 0.478 36 S N 0.444 116.152 115.700 0.014 0.000 2.559 36 S HA 0.031 4.500 4.470 -0.001 0.000 0.226 36 S C 1.798 176.400 174.600 0.003 0.000 1.000 36 S CA 0.568 58.827 58.200 0.098 0.000 0.948 36 S CB 0.084 63.325 63.200 0.068 0.000 0.870 36 S HN 0.701 nan 8.310 nan 0.000 0.497 37 T N 1.359 115.906 114.554 -0.012 0.000 2.746 37 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 37 T C 2.018 176.710 174.700 -0.012 0.000 1.039 37 T CA 1.726 63.813 62.100 -0.021 0.000 1.142 37 T CB -0.769 68.093 68.868 -0.010 0.000 0.866 37 T HN 0.446 nan 8.240 nan 0.000 0.444 38 S N 0.531 116.234 115.700 0.006 0.000 2.507 38 S HA -0.061 4.408 4.470 -0.001 0.000 0.235 38 S C 2.004 176.632 174.600 0.045 0.000 0.988 38 S CA 0.641 58.850 58.200 0.015 0.000 0.944 38 S CB -1.406 61.810 63.200 0.028 0.000 0.762 38 S HN 0.699 nan 8.310 nan 0.000 0.526 39 C N 1.088 120.416 119.300 0.046 0.000 2.522 39 C HA 0.507 4.966 4.460 -0.001 0.000 0.271 39 C C 2.153 177.191 174.990 0.081 0.000 1.425 39 C CA -0.119 58.940 59.018 0.067 0.000 1.751 39 C CB -1.504 26.250 27.740 0.024 0.000 1.775 39 C HN 0.856 nan 8.230 nan 0.000 0.557 40 G N 0.812 109.625 108.800 0.023 0.000 2.141 40 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.242 40 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.242 40 G C -0.002 174.885 174.900 -0.022 0.000 0.982 40 G CA -0.280 44.857 45.100 0.061 0.000 0.662 40 G HN 0.577 nan 8.290 nan 0.000 0.527 41 I N 3.091 123.472 120.570 -0.315 0.000 2.587 41 I HA 0.176 4.345 4.170 -0.001 0.000 0.284 41 I C -1.022 174.997 176.117 -0.164 0.000 1.134 41 I CA -1.389 59.563 61.300 -0.579 0.000 1.410 41 I CB 0.637 38.238 38.000 -0.665 0.000 1.392 41 I HN 0.020 nan 8.210 nan 0.000 0.545 42 P HA 0.048 nan 4.420 nan 0.000 0.276 42 P C -0.820 176.535 177.300 0.091 0.000 1.230 42 P CA -0.300 62.835 63.100 0.059 0.000 0.776 42 P CB 0.942 32.715 31.700 0.121 0.000 0.888 43 D N 2.937 123.386 120.400 0.082 0.000 2.325 43 D HA 0.013 4.652 4.640 -0.001 0.000 0.251 43 D C 1.130 177.512 176.300 0.137 0.000 1.196 43 D CA -0.541 53.528 54.000 0.115 0.000 0.866 43 D CB 0.112 40.917 40.800 0.009 0.000 1.101 43 D HN 0.325 nan 8.370 nan 0.000 0.476 44 F N 3.013 123.008 119.950 0.075 0.000 2.408 44 F HA -0.019 4.508 4.527 -0.001 0.000 0.300 44 F C 1.466 177.356 175.800 0.149 0.000 1.090 44 F CA 0.458 58.509 58.000 0.085 0.000 1.427 44 F CB -0.108 38.915 39.000 0.038 0.000 1.070 44 F HN 0.182 nan 8.300 nan 0.000 0.549 45 R N 0.240 120.381 120.500 -0.598 0.000 2.317 45 R HA 0.151 4.491 4.340 -0.001 0.000 0.208 45 R C 0.502 176.684 176.300 -0.198 0.000 0.914 45 R CA 0.269 56.114 56.100 -0.425 0.000 1.060 45 R CB 0.202 30.148 30.300 -0.590 0.000 1.015 45 R HN 0.206 nan 8.270 nan 0.000 0.498 46 S N 1.109 116.696 115.700 -0.189 0.000 2.422 46 S HA 0.261 4.730 4.470 -0.001 0.000 0.308 46 S C -1.976 172.295 174.600 -0.547 0.000 1.097 46 S CA -2.024 56.001 58.200 -0.293 0.000 1.099 46 S CB 1.190 64.299 63.200 -0.152 0.000 0.976 46 S HN -0.132 nan 8.310 nan 0.000 0.471 47 P HA 0.003 nan 4.420 nan 0.000 0.223 47 P C 1.235 178.374 177.300 -0.269 0.000 1.144 47 P CA 0.759 63.221 63.100 -1.063 0.000 0.783 47 P CB -0.010 31.278 31.700 -0.687 0.000 0.771 48 G N -1.112 107.601 108.800 -0.144 0.000 2.744 48 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.211 48 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.211 48 G C 0.468 175.421 174.900 0.088 0.000 1.143 48 G CA 0.354 45.466 45.100 0.020 0.000 0.788 48 G HN 0.340 nan 8.290 nan 0.000 0.534 49 T N -3.287 111.311 114.554 0.074 0.000 2.928 49 T HA 0.535 4.884 4.350 -0.001 0.000 0.284 49 T C 1.567 176.412 174.700 0.242 0.000 1.008 49 T CA 0.149 62.332 62.100 0.137 0.000 1.057 49 T CB 1.967 70.902 68.868 0.111 0.000 1.018 49 T HN -0.025 nan 8.240 nan 0.000 0.493 50 G N 0.827 109.751 108.800 0.207 0.000 2.422 50 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.218 50 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.218 50 G C 1.237 176.254 174.900 0.195 0.000 1.140 50 G CA 0.664 45.893 45.100 0.215 0.000 0.775 50 G HN 0.671 nan 8.290 nan 0.000 0.545 51 L N -0.223 121.099 121.223 0.166 0.000 2.017 51 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 51 L C 2.493 179.437 176.870 0.124 0.000 1.073 51 L CA 1.959 56.883 54.840 0.140 0.000 0.745 51 L CB -0.930 41.222 42.059 0.154 0.000 0.894 51 L HN 0.371 nan 8.230 nan 0.000 0.432 52 Y N -0.549 119.737 120.300 -0.022 0.000 2.128 52 Y HA -0.313 4.236 4.550 -0.001 0.000 0.284 52 Y C 2.673 178.460 175.900 -0.188 0.000 1.154 52 Y CA 2.285 60.299 58.100 -0.143 0.000 1.149 52 Y CB -0.319 37.967 38.460 -0.289 0.000 0.976 52 Y HN 0.379 nan 8.280 nan 0.000 0.505 53 H N -0.266 118.945 119.070 0.234 0.000 2.423 53 H HA -0.107 4.448 4.556 -0.001 0.000 0.297 53 H C 1.826 177.162 175.328 0.014 0.000 1.075 53 H CA 1.311 57.431 56.048 0.120 0.000 1.342 53 H CB -0.234 29.629 29.762 0.169 0.000 1.395 53 H HN 0.457 nan 8.280 nan 0.000 0.530 54 N N 0.871 119.644 118.700 0.122 0.000 2.142 54 N HA -0.086 4.653 4.740 -0.001 0.000 0.186 54 N C 2.249 177.764 175.510 0.008 0.000 1.023 54 N CA 0.486 53.578 53.050 0.071 0.000 0.852 54 N CB -0.305 38.227 38.487 0.074 0.000 0.998 54 N HN 0.301 nan 8.380 nan 0.000 0.424 55 L N 0.698 121.890 121.223 -0.051 0.000 2.083 55 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 55 L C 2.437 179.214 176.870 -0.156 0.000 1.083 55 L CA 1.019 55.797 54.840 -0.103 0.000 0.752 55 L CB -0.472 41.498 42.059 -0.149 0.000 0.899 55 L HN 0.104 nan 8.230 nan 0.000 0.433 56 A N 0.063 122.737 122.820 -0.243 0.000 1.902 56 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 56 A C 2.386 179.929 177.584 -0.068 0.000 1.181 56 A CA 1.299 53.206 52.037 -0.218 0.000 0.623 56 A CB -0.442 18.394 19.000 -0.274 0.000 0.818 56 A HN 0.298 nan 8.150 nan 0.000 0.443 57 R N -0.652 119.840 120.500 -0.013 0.000 2.152 57 R HA 0.019 4.359 4.340 -0.001 0.000 0.232 57 R C 1.389 177.701 176.300 0.020 0.000 1.117 57 R CA 1.032 57.145 56.100 0.021 0.000 0.981 57 R CB -0.401 29.926 30.300 0.044 0.000 0.870 57 R HN 0.488 nan 8.270 nan 0.000 0.451 58 L N 0.741 121.973 121.223 0.015 0.000 2.627 58 L HA 0.029 4.368 4.340 -0.001 0.000 0.233 58 L C 0.266 177.166 176.870 0.049 0.000 1.144 58 L CA 0.483 55.346 54.840 0.039 0.000 0.892 58 L CB -0.092 42.000 42.059 0.054 0.000 1.039 58 L HN 0.160 nan 8.230 nan 0.000 0.442 59 K N -0.641 119.770 120.400 0.018 0.000 3.291 59 K HA -0.194 4.125 4.320 -0.001 0.000 0.290 59 K C 0.042 176.647 176.600 0.008 0.000 1.235 59 K CA 0.212 56.514 56.287 0.025 0.000 0.848 59 K CB -1.730 30.806 32.500 0.060 0.000 1.295 59 K HN 0.102 nan 8.250 nan 0.000 0.497 60 L N 1.349 122.521 121.223 -0.085 0.000 2.455 60 L HA 0.086 4.426 4.340 -0.001 0.000 0.272 60 L C -1.131 175.560 176.870 -0.299 0.000 1.174 60 L CA -0.916 53.746 54.840 -0.295 0.000 0.869 60 L CB 0.739 42.590 42.059 -0.346 0.000 1.130 60 L HN -0.115 nan 8.230 nan 0.000 0.474 61 P HA -0.078 nan 4.420 nan 0.000 0.215 61 P C -1.545 175.736 177.300 -0.033 0.000 1.153 61 P CA 1.363 64.369 63.100 -0.157 0.000 0.853 61 P CB 0.033 31.666 31.700 -0.112 0.000 0.788 62 Y N -8.629 111.547 120.300 -0.207 0.000 2.592 62 Y HA 0.488 5.037 4.550 -0.001 0.000 0.334 62 Y C -2.506 173.301 175.900 -0.155 0.000 1.136 62 Y CA -2.820 55.189 58.100 -0.153 0.000 1.042 62 Y CB -0.363 38.029 38.460 -0.113 0.000 1.325 62 Y HN -0.326 nan 8.280 nan 0.000 0.457 63 P HA -0.224 nan 4.420 nan 0.000 0.216 63 P C 0.728 178.160 177.300 0.220 0.000 1.167 63 P CA 2.634 65.767 63.100 0.055 0.000 0.914 63 P CB 0.253 31.907 31.700 -0.077 0.000 0.793 64 E N -1.082 119.301 120.200 0.305 0.000 2.472 64 E HA -0.060 4.289 4.350 -0.001 0.000 0.200 64 E C 1.840 178.445 176.600 0.008 0.000 1.046 64 E CA 0.545 57.144 56.400 0.331 0.000 0.871 64 E CB -0.381 29.451 29.700 0.220 0.000 0.806 64 E HN 0.210 nan 8.360 nan 0.000 0.533 65 A N 0.754 123.265 122.820 -0.514 0.000 2.121 65 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 65 A C 2.242 179.561 177.584 -0.442 0.000 1.154 65 A CA 0.538 52.144 52.037 -0.718 0.000 0.679 65 A CB -0.259 17.841 19.000 -1.500 0.000 0.795 65 A HN 0.228 nan 8.150 nan 0.000 0.458 66 V N -1.508 118.142 119.914 -0.440 0.000 2.913 66 V HA -0.037 4.082 4.120 -0.001 0.000 0.260 66 V C 0.941 176.643 176.094 -0.654 0.000 1.098 66 V CA 1.307 63.337 62.300 -0.450 0.000 1.121 66 V CB -0.577 30.864 31.823 -0.636 0.000 0.714 66 V HN 0.579 nan 8.190 nan 0.000 0.487 67 F N -0.045 119.680 119.950 -0.376 0.000 2.855 67 F HA 0.392 4.918 4.527 -0.001 0.000 0.317 67 F C 0.250 175.804 175.800 -0.409 0.000 1.169 67 F CA -0.654 56.787 58.000 -0.932 0.000 1.299 67 F CB 0.587 39.263 39.000 -0.540 0.000 0.962 67 F HN 0.151 nan 8.300 nan 0.000 0.506 68 D N -0.196 120.248 120.400 0.072 0.000 2.344 68 D HA 0.310 4.949 4.640 -0.001 0.000 0.239 68 D C 0.921 177.526 176.300 0.508 0.000 1.064 68 D CA -0.322 53.877 54.000 0.332 0.000 0.829 68 D CB 1.893 42.846 40.800 0.255 0.000 1.129 68 D HN -0.088 nan 8.370 nan 0.000 0.506 69 V N 3.487 123.694 119.914 0.488 0.000 2.287 69 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 69 V C 1.508 177.774 176.094 0.287 0.000 1.053 69 V CA 1.720 64.232 62.300 0.353 0.000 1.027 69 V CB -0.434 31.493 31.823 0.174 0.000 0.646 69 V HN 0.680 nan 8.190 nan 0.000 0.447 70 D N -0.604 119.934 120.400 0.230 0.000 2.123 70 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 70 D C 1.867 178.253 176.300 0.142 0.000 0.992 70 D CA 1.373 55.467 54.000 0.156 0.000 0.833 70 D CB -0.350 40.537 40.800 0.146 0.000 0.954 70 D HN 0.458 nan 8.370 nan 0.000 0.455 71 F N 0.319 120.341 119.950 0.120 0.000 2.146 71 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 71 F C 2.092 177.956 175.800 0.106 0.000 1.096 71 F CA 0.820 58.866 58.000 0.076 0.000 1.275 71 F CB -0.345 38.674 39.000 0.031 0.000 1.008 71 F HN -0.125 nan 8.300 nan 0.000 0.480 72 F N 1.520 121.551 119.950 0.135 0.000 2.091 72 F HA -0.273 4.253 4.527 -0.001 0.000 0.299 72 F C 2.404 178.132 175.800 -0.121 0.000 1.103 72 F CA 2.197 60.235 58.000 0.063 0.000 1.228 72 F CB -0.925 38.182 39.000 0.179 0.000 0.984 72 F HN 0.078 nan 8.300 nan 0.000 0.477 73 Q N -0.404 119.306 119.800 -0.149 0.000 2.170 73 Q HA -0.175 4.165 4.340 -0.001 0.000 0.203 73 Q C 2.401 178.205 176.000 -0.327 0.000 0.976 73 Q CA 1.877 57.515 55.803 -0.275 0.000 0.858 73 Q CB -0.380 28.301 28.738 -0.095 0.000 0.907 73 Q HN 0.581 nan 8.270 nan 0.000 0.433 74 S N -0.464 115.029 115.700 -0.344 0.000 2.446 74 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 74 S C 0.403 174.715 174.600 -0.481 0.000 1.016 74 S CA 0.661 58.637 58.200 -0.373 0.000 0.943 74 S CB 0.440 63.414 63.200 -0.375 0.000 0.786 74 S HN 0.199 nan 8.310 nan 0.000 0.508 75 D N 0.769 120.782 120.400 -0.645 0.000 2.312 75 D HA 0.273 4.912 4.640 -0.001 0.000 0.229 75 D C -2.606 173.402 176.300 -0.486 0.000 1.337 75 D CA -1.385 52.276 54.000 -0.564 0.000 0.964 75 D CB 1.819 42.279 40.800 -0.565 0.000 1.456 75 D HN -0.004 nan 8.370 nan 0.000 0.547 76 P HA -0.034 nan 4.420 nan 0.000 0.236 76 P C 1.644 178.840 177.300 -0.173 0.000 1.177 76 P CA -0.159 62.576 63.100 -0.608 0.000 0.773 76 P CB 0.772 31.717 31.700 -1.259 0.000 0.878 77 L N 1.450 122.490 121.223 -0.306 0.000 2.012 77 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 77 L C -0.707 176.307 176.870 0.240 0.000 1.073 77 L CA 2.632 57.518 54.840 0.077 0.000 0.748 77 L CB -2.233 39.909 42.059 0.139 0.000 0.891 77 L HN -0.013 nan 8.230 nan 0.000 0.431 78 P HA -0.228 nan 4.420 nan 0.000 0.215 78 P C 1.709 179.142 177.300 0.221 0.000 1.157 78 P CA 1.575 64.797 63.100 0.204 0.000 0.868 78 P CB -0.247 31.585 31.700 0.220 0.000 0.788 79 F N -1.401 118.703 119.950 0.257 0.000 2.134 79 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 79 F C 2.100 178.111 175.800 0.352 0.000 1.097 79 F CA 1.430 59.577 58.000 0.245 0.000 1.264 79 F CB -0.933 38.308 39.000 0.402 0.000 1.001 79 F HN -0.148 nan 8.300 nan 0.000 0.479 80 Y N 0.698 121.185 120.300 0.312 0.000 2.207 80 Y HA -0.233 4.317 4.550 -0.001 0.000 0.287 80 Y C 2.699 178.625 175.900 0.043 0.000 1.156 80 Y CA 2.120 60.354 58.100 0.224 0.000 1.182 80 Y CB -1.199 37.441 38.460 0.299 0.000 0.979 80 Y HN 0.026 nan 8.280 nan 0.000 0.521 81 T N 0.419 115.090 114.554 0.195 0.000 2.746 81 T HA -0.209 4.141 4.350 -0.001 0.000 0.267 81 T C 2.062 176.769 174.700 0.012 0.000 1.039 81 T CA 1.467 63.621 62.100 0.090 0.000 1.142 81 T CB -0.653 68.268 68.868 0.087 0.000 0.866 81 T HN 0.350 nan 8.240 nan 0.000 0.444 82 L N 0.757 121.937 121.223 -0.071 0.000 2.056 82 L HA 0.016 4.355 4.340 -0.001 0.000 0.207 82 L C 2.677 179.478 176.870 -0.116 0.000 1.078 82 L CA 1.456 56.221 54.840 -0.125 0.000 0.749 82 L CB -0.532 41.364 42.059 -0.272 0.000 0.901 82 L HN 0.246 nan 8.230 nan 0.000 0.433 83 A N -0.013 122.678 122.820 -0.215 0.000 1.933 83 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 83 A C 2.399 180.033 177.584 0.083 0.000 1.175 83 A CA 2.002 54.028 52.037 -0.018 0.000 0.628 83 A CB -0.591 18.487 19.000 0.129 0.000 0.814 83 A HN 0.531 nan 8.150 nan 0.000 0.444 84 K N -0.301 120.125 120.400 0.044 0.000 2.057 84 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 84 K C 2.017 178.639 176.600 0.036 0.000 1.049 84 K CA 1.847 58.150 56.287 0.026 0.000 0.931 84 K CB -0.143 32.357 32.500 0.000 0.000 0.714 84 K HN 0.588 nan 8.250 nan 0.000 0.440 85 E N 0.111 120.342 120.200 0.052 0.000 2.158 85 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 85 E C 1.402 178.105 176.600 0.172 0.000 0.982 85 E CA 0.626 57.082 56.400 0.093 0.000 0.823 85 E CB 0.207 29.974 29.700 0.111 0.000 0.766 85 E HN 0.320 nan 8.360 nan 0.000 0.468 86 L N 0.630 121.931 121.223 0.131 0.000 2.667 86 L HA 0.185 4.524 4.340 -0.001 0.000 0.232 86 L C 0.030 176.879 176.870 -0.035 0.000 1.138 86 L CA -0.547 54.394 54.840 0.168 0.000 0.921 86 L CB -0.020 42.090 42.059 0.084 0.000 1.180 86 L HN 0.155 nan 8.230 nan 0.000 0.487 87 Y N 3.096 123.248 120.300 -0.246 0.000 2.810 87 Y HA -0.012 4.538 4.550 -0.001 0.000 0.332 87 Y C -1.767 173.961 175.900 -0.286 0.000 1.243 87 Y CA -1.426 56.379 58.100 -0.493 0.000 1.537 87 Y CB 0.252 38.525 38.460 -0.312 0.000 1.265 87 Y HN -0.039 nan 8.280 nan 0.000 0.572 88 P HA 0.064 nan 4.420 nan 0.000 0.265 88 P C 0.383 177.691 177.300 0.013 0.000 1.187 88 P CA 2.012 65.003 63.100 -0.181 0.000 0.766 88 P CB 0.522 32.073 31.700 -0.249 0.000 0.820 89 G N 2.764 111.580 108.800 0.027 0.000 2.218 89 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 89 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 89 G C 1.111 175.973 174.900 -0.064 0.000 0.994 89 G CA -0.208 44.900 45.100 0.012 0.000 0.637 89 G HN 0.496 nan 8.290 nan 0.000 0.505 90 N N -0.077 118.532 118.700 -0.152 0.000 2.463 90 N HA 0.257 4.996 4.740 -0.001 0.000 0.181 90 N C 0.221 175.231 175.510 -0.834 0.000 1.078 90 N CA 0.804 53.554 53.050 -0.499 0.000 0.902 90 N CB 0.003 38.076 38.487 -0.691 0.000 0.970 90 N HN 0.482 nan 8.380 nan 0.000 0.451 91 F N -0.334 119.601 119.950 -0.024 0.000 2.679 91 F HA 0.541 5.067 4.527 -0.001 0.000 0.341 91 F C 0.436 176.215 175.800 -0.034 0.000 1.095 91 F CA -1.073 56.913 58.000 -0.023 0.000 1.004 91 F CB 1.087 40.069 39.000 -0.030 0.000 1.388 91 F HN -0.448 nan 8.300 nan 0.000 0.505 92 R N 0.263 120.874 120.500 0.184 0.000 2.750 92 R HA 0.492 4.831 4.340 -0.001 0.000 0.281 92 R C -2.890 173.429 176.300 0.031 0.000 0.972 92 R CA -2.396 53.757 56.100 0.088 0.000 0.912 92 R CB 1.450 31.811 30.300 0.103 0.000 1.187 92 R HN 0.208 nan 8.270 nan 0.000 0.464 93 P HA -0.028 nan 4.420 nan 0.000 0.267 93 P C -0.023 177.277 177.300 -0.000 0.000 1.200 93 P CA 0.180 63.108 63.100 -0.287 0.000 0.772 93 P CB 0.546 31.847 31.700 -0.664 0.000 0.855 94 S N 1.427 117.273 115.700 0.243 0.000 2.681 94 S HA 0.256 4.725 4.470 -0.001 0.000 0.270 94 S C 1.265 176.061 174.600 0.327 0.000 1.209 94 S CA -0.527 57.857 58.200 0.306 0.000 0.988 94 S CB 0.918 64.315 63.200 0.328 0.000 1.006 94 S HN 0.431 nan 8.310 nan 0.000 0.558 95 K N -0.376 120.240 120.400 0.360 0.000 2.103 95 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 95 K C 1.796 178.653 176.600 0.428 0.000 1.048 95 K CA 1.461 58.019 56.287 0.453 0.000 0.930 95 K CB -0.411 32.323 32.500 0.389 0.000 0.716 95 K HN 0.664 nan 8.250 nan 0.000 0.444 96 F N 1.111 121.150 119.950 0.148 0.000 2.146 96 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 96 F C 1.758 177.485 175.800 -0.121 0.000 1.096 96 F CA 1.848 59.842 58.000 -0.009 0.000 1.275 96 F CB -0.194 38.739 39.000 -0.112 0.000 1.008 96 F HN 0.182 nan 8.300 nan 0.000 0.480 97 H N -1.951 117.122 119.070 0.006 0.000 2.387 97 H HA -0.181 4.374 4.556 -0.001 0.000 0.299 97 H C 1.877 177.036 175.328 -0.282 0.000 1.099 97 H CA 2.485 58.411 56.048 -0.203 0.000 1.315 97 H CB -0.522 29.076 29.762 -0.273 0.000 1.380 97 H HN 0.371 nan 8.280 nan 0.000 0.513 98 Y N -0.557 119.819 120.300 0.127 0.000 2.352 98 Y HA -0.154 4.395 4.550 -0.001 0.000 0.292 98 Y C 2.308 178.316 175.900 0.180 0.000 1.136 98 Y CA 0.187 58.371 58.100 0.140 0.000 1.227 98 Y CB 0.023 38.559 38.460 0.126 0.000 0.991 98 Y HN 0.176 nan 8.280 nan 0.000 0.545 99 L N 0.064 121.372 121.223 0.142 0.000 2.083 99 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 99 L C 1.874 178.551 176.870 -0.323 0.000 1.083 99 L CA 1.614 56.358 54.840 -0.159 0.000 0.752 99 L CB -0.616 41.085 42.059 -0.597 0.000 0.899 99 L HN 0.204 nan 8.230 nan 0.000 0.433 100 L N -0.515 120.393 121.223 -0.525 0.000 2.046 100 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 100 L C 2.599 179.424 176.870 -0.076 0.000 1.077 100 L CA 1.524 56.087 54.840 -0.462 0.000 0.747 100 L CB -0.692 41.091 42.059 -0.460 0.000 0.896 100 L HN 0.266 nan 8.230 nan 0.000 0.432 101 K N 0.748 121.158 120.400 0.017 0.000 2.097 101 K HA -0.191 4.128 4.320 -0.001 0.000 0.205 101 K C 1.937 178.630 176.600 0.154 0.000 1.050 101 K CA 1.317 57.667 56.287 0.106 0.000 0.938 101 K CB -0.449 32.155 32.500 0.172 0.000 0.718 101 K HN 0.076 nan 8.250 nan 0.000 0.442 102 L N -0.094 121.267 121.223 0.229 0.000 2.017 102 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 102 L C 1.870 178.883 176.870 0.238 0.000 1.073 102 L CA 1.760 56.751 54.840 0.250 0.000 0.745 102 L CB -0.768 41.524 42.059 0.388 0.000 0.894 102 L HN 0.125 nan 8.230 nan 0.000 0.432 103 F N 0.135 120.121 119.950 0.060 0.000 2.161 103 F HA -0.226 4.301 4.527 -0.001 0.000 0.300 103 F C 2.749 178.580 175.800 0.052 0.000 1.089 103 F CA 1.715 59.785 58.000 0.117 0.000 1.282 103 F CB -0.898 38.233 39.000 0.217 0.000 1.010 103 F HN 0.352 nan 8.300 nan 0.000 0.485 104 Q N 0.245 120.176 119.800 0.218 0.000 2.046 104 Q HA -0.201 4.138 4.340 -0.001 0.000 0.200 104 Q C 1.733 177.756 176.000 0.039 0.000 0.975 104 Q CA 1.898 57.768 55.803 0.112 0.000 0.836 104 Q CB -0.114 28.673 28.738 0.082 0.000 0.896 104 Q HN 0.226 nan 8.270 nan 0.000 0.428 105 D N 0.349 120.757 120.400 0.012 0.000 2.149 105 D HA -0.141 4.498 4.640 -0.001 0.000 0.198 105 D C 1.360 177.581 176.300 -0.132 0.000 0.990 105 D CA 1.045 55.014 54.000 -0.051 0.000 0.839 105 D CB 0.005 40.770 40.800 -0.058 0.000 0.948 105 D HN 0.124 nan 8.370 nan 0.000 0.460 106 K N 0.581 120.851 120.400 -0.216 0.000 2.487 106 K HA -0.029 4.290 4.320 -0.001 0.000 0.192 106 K C -0.052 176.459 176.600 -0.147 0.000 1.027 106 K CA 0.090 56.173 56.287 -0.340 0.000 1.054 106 K CB 0.087 32.124 32.500 -0.771 0.000 0.824 106 K HN 0.050 nan 8.250 nan 0.000 0.510 107 D N 0.035 120.403 120.400 -0.053 0.000 2.772 107 D HA -0.133 4.506 4.640 -0.001 0.000 0.233 107 D C 0.207 176.539 176.300 0.054 0.000 1.143 107 D CA 0.843 54.850 54.000 0.011 0.000 0.700 107 D CB -1.041 39.761 40.800 0.003 0.000 1.076 107 D HN 0.112 nan 8.370 nan 0.000 0.430 108 V N -2.293 117.668 119.914 0.078 0.000 3.276 108 V HA 0.468 4.587 4.120 -0.001 0.000 0.319 108 V C 0.316 176.574 176.094 0.273 0.000 1.427 108 V CA -0.485 61.896 62.300 0.136 0.000 1.102 108 V CB 0.571 32.418 31.823 0.040 0.000 1.020 108 V HN 0.229 nan 8.190 nan 0.000 0.456 109 L N 1.583 122.965 121.223 0.264 0.000 2.265 109 L HA 0.669 5.008 4.340 -0.001 0.000 0.289 109 L C 1.029 177.986 176.870 0.146 0.000 1.033 109 L CA 0.105 55.130 54.840 0.309 0.000 0.814 109 L CB 1.615 43.849 42.059 0.293 0.000 1.203 109 L HN 0.159 nan 8.230 nan 0.000 0.423 110 K N 3.528 123.986 120.400 0.097 0.000 2.128 110 K HA 0.246 4.565 4.320 -0.001 0.000 0.202 110 K C 0.156 176.692 176.600 -0.105 0.000 1.050 110 K CA 0.790 56.994 56.287 -0.139 0.000 0.966 110 K CB 0.239 32.481 32.500 -0.430 0.000 0.759 110 K HN 0.627 nan 8.250 nan 0.000 0.454 111 R N -1.696 118.824 120.500 0.035 0.000 2.753 111 R HA 0.397 4.737 4.340 -0.001 0.000 0.272 111 R C -2.271 174.117 176.300 0.146 0.000 1.034 111 R CA -0.403 55.703 56.100 0.009 0.000 0.869 111 R CB 1.551 31.814 30.300 -0.062 0.000 1.264 111 R HN -0.096 nan 8.270 nan 0.000 0.481 112 V N 4.189 124.130 119.914 0.044 0.000 2.482 112 V HA 0.559 4.679 4.120 -0.001 0.000 0.295 112 V C -1.596 174.530 176.094 0.054 0.000 1.026 112 V CA -0.412 61.991 62.300 0.172 0.000 0.856 112 V CB 1.276 33.174 31.823 0.124 0.000 1.001 112 V HN 0.714 nan 8.190 nan 0.000 0.424 113 Y N 4.188 124.609 120.300 0.202 0.000 2.341 113 Y HA 0.627 5.176 4.550 -0.001 0.000 0.340 113 Y C 0.734 176.842 175.900 0.346 0.000 0.997 113 Y CA -0.049 58.203 58.100 0.254 0.000 1.149 113 Y CB 1.924 40.474 38.460 0.150 0.000 1.171 113 Y HN 0.631 nan 8.280 nan 0.000 0.494 114 T N 3.045 117.792 114.554 0.320 0.000 2.876 114 T HA 0.239 4.589 4.350 -0.001 0.000 0.289 114 T C 0.253 174.752 174.700 -0.335 0.000 1.014 114 T CA -0.697 61.440 62.100 0.062 0.000 0.986 114 T CB 1.104 69.986 68.868 0.023 0.000 1.021 114 T HN 0.812 nan 8.240 nan 0.000 0.458 115 Q N 2.698 122.044 119.800 -0.756 0.000 2.282 115 Q HA 0.281 4.620 4.340 -0.001 0.000 0.206 115 Q C -0.012 175.708 176.000 -0.466 0.000 0.878 115 Q CA -0.505 54.647 55.803 -1.086 0.000 0.944 115 Q CB 0.171 27.949 28.738 -1.600 0.000 1.100 115 Q HN 0.343 nan 8.270 nan 0.000 0.509 116 N N 2.045 120.582 118.700 -0.272 0.000 2.503 116 N HA 0.175 4.914 4.740 -0.001 0.000 0.267 116 N C 0.505 175.958 175.510 -0.096 0.000 1.214 116 N CA -0.175 52.795 53.050 -0.134 0.000 0.959 116 N CB 1.063 39.514 38.487 -0.059 0.000 1.142 116 N HN 0.413 nan 8.380 nan 0.000 0.455 117 I N -2.323 118.213 120.570 -0.056 0.000 3.927 117 I HA 0.263 4.432 4.170 -0.001 0.000 0.332 117 I C 0.132 176.298 176.117 0.082 0.000 1.485 117 I CA -0.338 60.965 61.300 0.006 0.000 1.131 117 I CB 0.009 38.006 38.000 -0.004 0.000 1.092 117 I HN 0.215 nan 8.210 nan 0.000 0.410 118 D N -0.230 120.178 120.400 0.013 0.000 2.347 118 D HA -0.071 4.569 4.640 -0.001 0.000 0.213 118 D C 0.986 177.269 176.300 -0.029 0.000 0.985 118 D CA 0.888 54.879 54.000 -0.015 0.000 0.879 118 D CB -0.321 40.439 40.800 -0.066 0.000 0.919 118 D HN 0.296 nan 8.370 nan 0.000 0.526 119 T N -0.480 114.064 114.554 -0.017 0.000 4.543 119 T HA -0.226 4.124 4.350 -0.001 0.000 0.313 119 T C 0.986 175.640 174.700 -0.077 0.000 1.051 119 T CA 0.906 62.990 62.100 -0.026 0.000 2.160 119 T CB -2.088 66.774 68.868 -0.010 0.000 1.904 119 T HN 0.324 nan 8.240 nan 0.000 0.924 120 L N -0.382 120.752 121.223 -0.148 0.000 2.275 120 L HA -0.068 4.271 4.340 -0.001 0.000 0.215 120 L C 2.489 179.181 176.870 -0.296 0.000 1.119 120 L CA 1.434 56.063 54.840 -0.352 0.000 0.790 120 L CB -0.247 41.345 42.059 -0.779 0.000 0.919 120 L HN 0.306 nan 8.230 nan 0.000 0.443 121 E N -0.106 120.059 120.200 -0.058 0.000 2.047 121 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 121 E C 2.219 178.800 176.600 -0.032 0.000 0.987 121 E CA 0.958 57.377 56.400 0.031 0.000 0.799 121 E CB -0.143 29.596 29.700 0.064 0.000 0.752 121 E HN 0.243 nan 8.360 nan 0.000 0.449 122 R N 0.603 121.085 120.500 -0.030 0.000 2.092 122 R HA -0.153 4.186 4.340 -0.001 0.000 0.231 122 R C 2.366 178.647 176.300 -0.031 0.000 1.119 122 R CA 1.546 57.634 56.100 -0.021 0.000 0.970 122 R CB -0.068 30.226 30.300 -0.009 0.000 0.864 122 R HN 0.219 nan 8.270 nan 0.000 0.440 123 Q N -0.387 119.376 119.800 -0.061 0.000 2.226 123 Q HA -0.101 4.238 4.340 -0.001 0.000 0.204 123 Q C 1.505 177.472 176.000 -0.054 0.000 0.975 123 Q CA 1.470 57.239 55.803 -0.056 0.000 0.866 123 Q CB 0.003 28.694 28.738 -0.079 0.000 0.915 123 Q HN 0.454 nan 8.270 nan 0.000 0.440 124 A N -0.734 122.017 122.820 -0.114 0.000 2.206 124 A HA 0.241 4.560 4.320 -0.001 0.000 0.211 124 A C 1.451 179.055 177.584 0.034 0.000 1.158 124 A CA 0.964 52.926 52.037 -0.123 0.000 0.761 124 A CB -0.167 18.624 19.000 -0.349 0.000 0.801 124 A HN 0.603 nan 8.150 nan 0.000 0.473 125 G N -2.068 106.744 108.800 0.020 0.000 2.192 125 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.193 125 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.193 125 G C 0.143 175.061 174.900 0.029 0.000 0.999 125 G CA -0.092 45.033 45.100 0.042 0.000 0.659 125 G HN 0.674 nan 8.290 nan 0.000 0.503 126 V N 2.150 122.072 119.914 0.013 0.000 2.585 126 V HA 0.221 4.341 4.120 -0.001 0.000 0.296 126 V C 1.169 177.268 176.094 0.009 0.000 1.035 126 V CA 0.216 62.522 62.300 0.011 0.000 1.084 126 V CB 1.036 32.858 31.823 -0.002 0.000 0.953 126 V HN 0.350 nan 8.190 nan 0.000 0.483 127 K N 3.117 123.524 120.400 0.011 0.000 2.355 127 K HA 0.010 4.329 4.320 -0.001 0.000 0.270 127 K C 1.031 177.631 176.600 -0.000 0.000 1.003 127 K CA 0.115 56.407 56.287 0.007 0.000 0.957 127 K CB 0.466 32.970 32.500 0.007 0.000 0.939 127 K HN 0.790 nan 8.250 nan 0.000 0.482 128 D N 1.751 122.153 120.400 0.002 0.000 2.158 128 D HA -0.243 4.396 4.640 -0.001 0.000 0.197 128 D C 1.341 177.634 176.300 -0.012 0.000 0.995 128 D CA 1.734 55.735 54.000 0.001 0.000 0.846 128 D CB 0.096 40.903 40.800 0.011 0.000 0.941 128 D HN 0.651 nan 8.370 nan 0.000 0.456 129 D N -1.059 119.333 120.400 -0.014 0.000 2.219 129 D HA -0.079 4.560 4.640 -0.001 0.000 0.205 129 D C 1.651 177.922 176.300 -0.048 0.000 0.970 129 D CA 0.751 54.735 54.000 -0.027 0.000 0.851 129 D CB 0.026 40.813 40.800 -0.021 0.000 0.943 129 D HN 0.338 nan 8.370 nan 0.000 0.488 130 L N -0.169 121.030 121.223 -0.041 0.000 2.607 130 L HA 0.272 4.611 4.340 -0.001 0.000 0.228 130 L C 0.311 177.136 176.870 -0.075 0.000 1.123 130 L CA -0.098 54.710 54.840 -0.053 0.000 0.890 130 L CB 0.262 42.312 42.059 -0.015 0.000 1.103 130 L HN -0.001 nan 8.230 nan 0.000 0.468 131 I N 0.865 121.394 120.570 -0.068 0.000 2.412 131 I HA 0.271 4.441 4.170 -0.001 0.000 0.296 131 I C -0.478 175.575 176.117 -0.106 0.000 0.987 131 I CA -0.479 60.777 61.300 -0.073 0.000 1.180 131 I CB 2.409 40.392 38.000 -0.027 0.000 1.340 131 I HN -0.140 nan 8.210 nan 0.000 0.455 132 I N 5.518 126.000 120.570 -0.146 0.000 2.437 132 I HA 0.227 4.397 4.170 -0.001 0.000 0.279 132 I C -0.181 175.951 176.117 0.025 0.000 1.028 132 I CA -0.408 60.834 61.300 -0.098 0.000 1.142 132 I CB 1.260 39.088 38.000 -0.287 0.000 1.266 132 I HN 0.627 nan 8.210 nan 0.000 0.461 133 E N 4.561 124.773 120.200 0.019 0.000 1.861 133 E HA 0.299 4.649 4.350 -0.001 0.000 0.263 133 E C 1.259 177.845 176.600 -0.023 0.000 1.137 133 E CA -0.203 56.191 56.400 -0.010 0.000 0.944 133 E CB 1.060 30.751 29.700 -0.015 0.000 1.092 133 E HN 0.702 nan 8.360 nan 0.000 0.420 134 A N 2.569 125.360 122.820 -0.049 0.000 1.986 134 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 134 A C 1.146 178.586 177.584 -0.240 0.000 1.171 134 A CA 1.362 53.284 52.037 -0.192 0.000 0.640 134 A CB -0.332 18.464 19.000 -0.339 0.000 0.811 134 A HN 0.674 nan 8.150 nan 0.000 0.451 135 H N -1.580 117.336 119.070 -0.257 0.000 2.487 135 H HA 0.414 4.970 4.556 -0.001 0.000 0.290 135 H C 1.211 176.392 175.328 -0.245 0.000 1.081 135 H CA -0.411 55.457 56.048 -0.300 0.000 1.116 135 H CB 0.092 29.617 29.762 -0.396 0.000 1.560 135 H HN 0.736 nan 8.280 nan 0.000 0.548 136 G N 1.234 109.988 108.800 -0.076 0.000 2.642 136 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.231 136 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.231 136 G C -0.198 174.652 174.900 -0.084 0.000 1.338 136 G CA -0.209 44.831 45.100 -0.101 0.000 0.883 136 G HN 0.720 nan 8.290 nan 0.000 0.570 137 S N -2.743 112.900 115.700 -0.094 0.000 2.703 137 S HA 0.688 5.158 4.470 -0.001 0.000 0.273 137 S C -0.120 174.408 174.600 -0.120 0.000 1.178 137 S CA 0.150 58.327 58.200 -0.039 0.000 0.838 137 S CB 0.894 64.124 63.200 0.050 0.000 1.178 137 S HN 1.254 nan 8.310 nan 0.000 0.494 138 F N 1.095 120.975 119.950 -0.117 0.000 2.692 138 F HA 0.505 5.031 4.527 -0.001 0.000 0.303 138 F C 2.261 178.005 175.800 -0.093 0.000 1.114 138 F CA 0.147 58.051 58.000 -0.160 0.000 1.361 138 F CB -0.178 38.543 39.000 -0.465 0.000 1.063 138 F HN 0.788 nan 8.300 nan 0.000 0.550 139 A N -0.969 121.883 122.820 0.054 0.000 2.067 139 A HA -0.037 4.283 4.320 -0.001 0.000 0.219 139 A C 0.148 177.470 177.584 -0.437 0.000 1.158 139 A CA 1.225 53.158 52.037 -0.172 0.000 0.661 139 A CB -0.673 18.180 19.000 -0.243 0.000 0.801 139 A HN 0.413 nan 8.150 nan 0.000 0.452 140 H N -4.101 114.994 119.070 0.043 0.000 2.985 140 H HA 0.643 5.199 4.556 -0.001 0.000 0.360 140 H C -1.053 174.302 175.328 0.045 0.000 1.221 140 H CA -0.989 55.090 56.048 0.051 0.000 1.121 140 H CB 1.081 30.850 29.762 0.011 0.000 1.854 140 H HN 0.141 nan 8.280 nan 0.000 0.551 141 C N 2.028 121.472 119.300 0.241 0.000 2.779 141 C HA 0.638 5.098 4.460 -0.001 0.000 0.314 141 C C -0.932 174.252 174.990 0.325 0.000 1.231 141 C CA -0.403 58.732 59.018 0.194 0.000 1.652 141 C CB 1.232 29.068 27.740 0.160 0.000 2.198 141 C HN 1.019 nan 8.230 nan 0.000 0.483 142 H N -0.440 118.659 119.070 0.049 0.000 3.046 142 H HA 0.423 4.978 4.556 -0.001 0.000 0.361 142 H C -1.045 174.325 175.328 0.070 0.000 1.235 142 H CA -0.826 55.288 56.048 0.111 0.000 1.146 142 H CB 0.636 30.401 29.762 0.005 0.000 1.859 142 H HN 0.765 nan 8.280 nan 0.000 0.548 143 C N 4.333 123.669 119.300 0.060 0.000 2.576 143 C HA 0.263 4.723 4.460 -0.001 0.000 0.401 143 C C 2.402 177.283 174.990 -0.182 0.000 1.314 143 C CA -0.350 58.637 59.018 -0.051 0.000 1.855 143 C CB -2.028 25.791 27.740 0.131 0.000 2.537 143 C HN 0.757 nan 8.230 nan 0.000 0.578 144 I N 4.025 124.442 120.570 -0.255 0.000 3.176 144 I HA 0.210 4.380 4.170 -0.001 0.000 0.275 144 I C 1.494 177.574 176.117 -0.062 0.000 1.298 144 I CA 1.537 62.715 61.300 -0.205 0.000 1.445 144 I CB -0.491 37.401 38.000 -0.181 0.000 1.075 144 I HN 0.720 nan 8.210 nan 0.000 0.482 145 G N 1.392 110.174 108.800 -0.029 0.000 2.641 145 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.211 145 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.211 145 G C 1.537 176.451 174.900 0.022 0.000 1.190 145 G CA 0.707 45.808 45.100 0.002 0.000 0.842 145 G HN 0.620 nan 8.290 nan 0.000 0.585 146 C N -1.012 118.311 119.300 0.040 0.000 2.865 146 C HA 0.592 5.052 4.460 -0.001 0.000 0.280 146 C C 2.143 177.169 174.990 0.060 0.000 1.255 146 C CA 0.369 59.415 59.018 0.047 0.000 1.705 146 C CB -0.003 27.768 27.740 0.052 0.000 2.080 146 C HN 1.372 nan 8.230 nan 0.000 0.591 147 G N 1.103 109.954 108.800 0.086 0.000 2.176 147 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.253 147 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.253 147 G C 0.114 175.087 174.900 0.121 0.000 0.979 147 G CA 0.381 45.553 45.100 0.120 0.000 0.641 147 G HN 0.897 nan 8.290 nan 0.000 0.530 148 K N 0.800 121.270 120.400 0.117 0.000 2.524 148 K HA 0.333 4.652 4.320 -0.001 0.000 0.279 148 K C 0.670 177.307 176.600 0.062 0.000 0.993 148 K CA -0.082 56.228 56.287 0.039 0.000 1.030 148 K CB 0.361 32.864 32.500 0.006 0.000 0.891 148 K HN 0.071 nan 8.250 nan 0.000 0.488 149 V N 5.265 125.140 119.914 -0.065 0.000 2.607 149 V HA 0.228 4.348 4.120 -0.001 0.000 0.289 149 V C -0.704 175.284 176.094 -0.176 0.000 1.053 149 V CA -0.262 62.047 62.300 0.015 0.000 0.996 149 V CB 0.523 32.355 31.823 0.015 0.000 0.995 149 V HN 0.627 nan 8.190 nan 0.000 0.476 150 Y N 3.159 123.524 120.300 0.109 0.000 2.545 150 Y HA 0.514 5.064 4.550 -0.001 0.000 0.348 150 Y C -2.344 173.628 175.900 0.120 0.000 1.002 150 Y CA -2.586 55.579 58.100 0.108 0.000 1.039 150 Y CB 1.936 40.464 38.460 0.114 0.000 1.271 150 Y HN 0.449 nan 8.280 nan 0.000 0.467 151 P HA 0.086 nan 4.420 nan 0.000 0.272 151 P C -1.987 175.447 177.300 0.222 0.000 1.223 151 P CA -1.145 62.066 63.100 0.184 0.000 0.784 151 P CB 0.608 32.395 31.700 0.145 0.000 0.923 152 P HA -0.115 nan 4.420 nan 0.000 0.229 152 P C 0.946 178.416 177.300 0.283 0.000 1.160 152 P CA 1.218 64.470 63.100 0.254 0.000 0.777 152 P CB 0.282 32.123 31.700 0.235 0.000 0.814 153 Q N 0.128 120.047 119.800 0.198 0.000 2.135 153 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 153 Q C 2.307 178.394 176.000 0.144 0.000 0.981 153 Q CA 1.191 57.082 55.803 0.147 0.000 0.856 153 Q CB -1.573 27.225 28.738 0.099 0.000 0.902 153 Q HN 0.122 nan 8.270 nan 0.000 0.425 154 V N -0.160 119.859 119.914 0.176 0.000 2.343 154 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 154 V C 1.786 177.985 176.094 0.175 0.000 1.051 154 V CA 1.758 64.148 62.300 0.151 0.000 1.036 154 V CB -0.370 31.547 31.823 0.157 0.000 0.654 154 V HN 0.443 nan 8.190 nan 0.000 0.451 155 F N 1.282 121.307 119.950 0.124 0.000 2.102 155 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 155 F C 2.439 178.305 175.800 0.109 0.000 1.105 155 F CA 2.549 60.641 58.000 0.152 0.000 1.239 155 F CB -0.391 38.712 39.000 0.172 0.000 0.991 155 F HN 0.109 nan 8.300 nan 0.000 0.474 156 K N 0.214 120.745 120.400 0.219 0.000 2.103 156 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 156 K C 2.292 178.796 176.600 -0.161 0.000 1.048 156 K CA 1.669 57.898 56.287 -0.096 0.000 0.930 156 K CB -0.331 32.029 32.500 -0.234 0.000 0.716 156 K HN 0.455 nan 8.250 nan 0.000 0.444 157 S N 0.595 116.254 115.700 -0.068 0.000 2.399 157 S HA -0.186 4.284 4.470 -0.001 0.000 0.231 157 S C 1.919 176.472 174.600 -0.078 0.000 1.022 157 S CA 1.376 59.538 58.200 -0.063 0.000 0.983 157 S CB -0.215 62.975 63.200 -0.016 0.000 0.803 157 S HN 0.351 nan 8.310 nan 0.000 0.480 158 K N 1.073 121.419 120.400 -0.090 0.000 2.283 158 K HA 0.163 4.483 4.320 -0.001 0.000 0.202 158 K C 1.825 178.366 176.600 -0.099 0.000 1.048 158 K CA 0.710 56.947 56.287 -0.084 0.000 0.948 158 K CB -0.331 32.151 32.500 -0.030 0.000 0.742 158 K HN 0.446 nan 8.250 nan 0.000 0.458 159 L N 0.006 121.140 121.223 -0.148 0.000 2.362 159 L HA -0.037 4.303 4.340 -0.001 0.000 0.219 159 L C 2.062 178.846 176.870 -0.144 0.000 1.134 159 L CA 0.708 55.471 54.840 -0.130 0.000 0.807 159 L CB -0.241 41.718 42.059 -0.167 0.000 0.927 159 L HN 0.202 nan 8.230 nan 0.000 0.447 160 A N -0.777 121.972 122.820 -0.118 0.000 2.275 160 A HA 0.086 4.406 4.320 -0.001 0.000 0.212 160 A C 0.694 178.263 177.584 -0.024 0.000 1.201 160 A CA -0.135 51.869 52.037 -0.055 0.000 0.843 160 A CB -0.122 18.868 19.000 -0.018 0.000 0.873 160 A HN 0.313 nan 8.150 nan 0.000 0.492 161 E N 0.289 120.420 120.200 -0.114 0.000 2.331 161 E HA 0.379 4.728 4.350 -0.001 0.000 0.272 161 E C -1.241 175.230 176.600 -0.215 0.000 1.036 161 E CA -0.287 56.079 56.400 -0.057 0.000 0.864 161 E CB 0.476 30.125 29.700 -0.086 0.000 1.035 161 E HN 0.511 nan 8.360 nan 0.000 0.408 162 H N 2.032 121.072 119.070 -0.049 0.000 2.800 162 H HA 0.248 4.803 4.556 -0.001 0.000 0.322 162 H C -1.890 173.409 175.328 -0.048 0.000 0.979 162 H CA -1.508 54.516 56.048 -0.041 0.000 1.277 162 H CB 0.572 30.316 29.762 -0.029 0.000 1.484 162 H HN 0.413 nan 8.280 nan 0.000 0.512 163 P HA 0.341 nan 4.420 nan 0.000 0.279 163 P C -0.215 177.004 177.300 -0.135 0.000 1.276 163 P CA -0.686 62.382 63.100 -0.053 0.000 0.801 163 P CB 1.703 33.381 31.700 -0.037 0.000 1.127 164 I N 0.881 121.356 120.570 -0.158 0.000 2.396 164 I HA 0.177 4.347 4.170 -0.001 0.000 0.289 164 I C 0.919 176.813 176.117 -0.372 0.000 1.056 164 I CA 0.049 61.222 61.300 -0.213 0.000 1.365 164 I CB 0.081 38.027 38.000 -0.090 0.000 1.407 164 I HN 0.474 nan 8.210 nan 0.000 0.509 165 K N 3.786 123.843 120.400 -0.571 0.000 2.571 165 K HA 0.417 4.737 4.320 -0.001 0.000 0.289 165 K C -1.244 174.815 176.600 -0.903 0.000 1.028 165 K CA -0.950 54.819 56.287 -0.862 0.000 0.895 165 K CB 1.212 33.446 32.500 -0.444 0.000 1.534 165 K HN 0.256 nan 8.250 nan 0.000 0.421 166 D N 0.402 120.290 120.400 -0.855 0.000 2.746 166 D HA -0.150 4.489 4.640 -0.001 0.000 0.241 166 D C -0.813 175.199 176.300 -0.481 0.000 1.140 166 D CA 0.970 54.673 54.000 -0.495 0.000 0.707 166 D CB -1.552 39.078 40.800 -0.283 0.000 1.034 166 D HN 0.411 nan 8.370 nan 0.000 0.423 167 F N -0.767 119.046 119.950 -0.228 0.000 2.626 167 F HA 0.036 4.562 4.527 -0.001 0.000 0.354 167 F C 1.658 177.448 175.800 -0.017 0.000 1.168 167 F CA -0.632 57.231 58.000 -0.229 0.000 1.368 167 F CB 0.292 39.093 39.000 -0.332 0.000 1.092 167 F HN -0.163 nan 8.300 nan 0.000 0.612 168 V N 3.649 123.759 119.914 0.326 0.000 2.540 168 V HA 0.005 4.124 4.120 -0.001 0.000 0.297 168 V C 0.248 176.421 176.094 0.132 0.000 1.024 168 V CA -0.100 62.326 62.300 0.209 0.000 1.105 168 V CB -0.145 31.843 31.823 0.274 0.000 0.938 168 V HN 0.499 nan 8.190 nan 0.000 0.482 169 K N 2.855 123.273 120.400 0.030 0.000 2.259 169 K HA 0.408 4.727 4.320 -0.001 0.000 0.249 169 K C -0.426 176.136 176.600 -0.063 0.000 0.942 169 K CA -0.634 55.651 56.287 -0.003 0.000 0.816 169 K CB 1.998 34.506 32.500 0.013 0.000 1.155 169 K HN 0.742 nan 8.250 nan 0.000 0.428 170 C N 3.052 122.323 119.300 -0.049 0.000 2.648 170 C HA 0.042 4.501 4.460 -0.001 0.000 0.419 170 C C 1.225 176.283 174.990 0.113 0.000 1.352 170 C CA -0.123 58.912 59.018 0.028 0.000 1.816 170 C CB -0.834 26.967 27.740 0.102 0.000 2.598 170 C HN 0.859 nan 8.230 nan 0.000 0.598 171 D N 3.721 124.253 120.400 0.220 0.000 2.363 171 D HA -0.043 4.596 4.640 -0.001 0.000 0.226 171 D C 1.175 177.548 176.300 0.122 0.000 1.020 171 D CA 0.547 54.641 54.000 0.157 0.000 0.892 171 D CB -0.088 40.821 40.800 0.181 0.000 0.900 171 D HN 0.430 nan 8.370 nan 0.000 0.531 172 V N 0.046 120.039 119.914 0.131 0.000 2.721 172 V HA -0.034 4.085 4.120 -0.001 0.000 0.236 172 V C 2.321 178.453 176.094 0.063 0.000 1.116 172 V CA 1.046 63.398 62.300 0.085 0.000 1.148 172 V CB 0.390 32.262 31.823 0.082 0.000 0.886 172 V HN 0.610 nan 8.190 nan 0.000 0.490 173 C N -0.221 119.119 119.300 0.067 0.000 3.070 173 C HA 0.649 5.109 4.460 -0.001 0.000 0.280 173 C C 1.918 176.928 174.990 0.033 0.000 1.264 173 C CA 0.035 59.078 59.018 0.043 0.000 1.690 173 C CB -0.052 27.712 27.740 0.039 0.000 2.049 173 C HN 0.983 nan 8.230 nan 0.000 0.636 174 G N 0.899 109.722 108.800 0.038 0.000 2.179 174 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.260 174 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.260 174 G C -0.136 174.768 174.900 0.008 0.000 0.977 174 G CA 0.591 45.704 45.100 0.021 0.000 0.641 174 G HN 0.624 nan 8.290 nan 0.000 0.533 175 E N -0.159 120.046 120.200 0.007 0.000 2.369 175 E HA 0.518 4.868 4.350 -0.001 0.000 0.255 175 E C 1.224 177.817 176.600 -0.012 0.000 1.172 175 E CA -0.678 55.716 56.400 -0.009 0.000 0.932 175 E CB 0.468 30.163 29.700 -0.009 0.000 1.040 175 E HN 0.376 nan 8.360 nan 0.000 0.454 176 L N 0.741 121.954 121.223 -0.017 0.000 2.456 176 L HA 0.073 4.412 4.340 -0.001 0.000 0.272 176 L C 0.065 176.952 176.870 0.027 0.000 1.189 176 L CA -0.244 54.613 54.840 0.028 0.000 0.846 176 L CB 0.372 42.426 42.059 -0.008 0.000 1.111 176 L HN 0.069 nan 8.230 nan 0.000 0.475 177 V N 3.416 123.361 119.914 0.051 0.000 2.483 177 V HA 0.490 4.609 4.120 -0.001 0.000 0.295 177 V C -0.057 176.048 176.094 0.018 0.000 1.035 177 V CA -0.537 61.721 62.300 -0.071 0.000 0.896 177 V CB 1.686 33.380 31.823 -0.215 0.000 0.986 177 V HN 0.857 nan 8.190 nan 0.000 0.447 178 K N 4.194 124.431 120.400 -0.272 0.000 2.509 178 K HA 0.716 5.036 4.320 -0.001 0.000 0.266 178 K C -3.259 173.033 176.600 -0.514 0.000 0.987 178 K CA -2.209 53.781 56.287 -0.494 0.000 0.868 178 K CB 2.161 34.171 32.500 -0.817 0.000 1.421 178 K HN 0.234 nan 8.250 nan 0.000 0.444 179 P HA -0.034 nan 4.420 nan 0.000 0.267 179 P C -0.511 176.612 177.300 -0.295 0.000 1.200 179 P CA -0.083 62.734 63.100 -0.472 0.000 0.772 179 P CB 0.596 31.857 31.700 -0.733 0.000 0.855 180 A N 4.028 126.752 122.820 -0.160 0.000 2.900 180 A HA 0.083 4.402 4.320 -0.001 0.000 0.246 180 A C 0.374 177.796 177.584 -0.270 0.000 1.725 180 A CA 0.304 52.212 52.037 -0.215 0.000 1.400 180 A CB -1.394 17.490 19.000 -0.192 0.000 0.973 180 A HN 0.334 nan 8.150 nan 0.000 0.635 181 I N 0.559 120.949 120.570 -0.301 0.000 2.396 181 I HA 0.160 4.329 4.170 -0.001 0.000 0.292 181 I C 0.218 176.241 176.117 -0.158 0.000 0.999 181 I CA -0.554 60.599 61.300 -0.246 0.000 1.310 181 I CB 1.583 39.459 38.000 -0.207 0.000 1.404 181 I HN -0.016 nan 8.210 nan 0.000 0.496 182 V N 6.823 126.631 119.914 -0.176 0.000 2.427 182 V HA 0.143 4.262 4.120 -0.001 0.000 0.268 182 V C 0.182 176.191 176.094 -0.143 0.000 1.046 182 V CA -0.179 62.013 62.300 -0.180 0.000 0.970 182 V CB 0.073 31.754 31.823 -0.236 0.000 1.001 182 V HN 0.302 nan 8.190 nan 0.000 0.476 183 F N 3.736 123.479 119.950 -0.345 0.000 2.380 183 F HA 0.548 5.074 4.527 -0.001 0.000 0.321 183 F C 0.387 176.033 175.800 -0.258 0.000 1.103 183 F CA -1.761 56.075 58.000 -0.275 0.000 1.067 183 F CB 0.611 39.532 39.000 -0.132 0.000 1.265 183 F HN 0.293 nan 8.300 nan 0.000 0.517 184 F N 1.011 121.000 119.950 0.065 0.000 2.578 184 F HA 0.353 4.880 4.527 -0.001 0.000 0.376 184 F C 1.273 177.127 175.800 0.089 0.000 1.085 184 F CA 1.395 59.418 58.000 0.038 0.000 1.260 184 F CB -0.043 38.995 39.000 0.063 0.000 1.095 184 F HN 0.647 nan 8.300 nan 0.000 0.573 185 G N 1.798 110.731 108.800 0.221 0.000 2.213 185 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.236 185 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.236 185 G C 0.085 175.040 174.900 0.092 0.000 0.991 185 G CA -0.272 44.923 45.100 0.158 0.000 0.629 185 G HN 0.552 nan 8.290 nan 0.000 0.517 186 E N 0.875 121.108 120.200 0.056 0.000 2.248 186 E HA 0.467 4.817 4.350 -0.001 0.000 0.272 186 E C -0.873 175.720 176.600 -0.012 0.000 1.008 186 E CA -0.880 55.526 56.400 0.009 0.000 0.856 186 E CB 0.930 30.615 29.700 -0.026 0.000 1.120 186 E HN 0.187 nan 8.360 nan 0.000 0.397 187 D N 1.094 121.490 120.400 -0.007 0.000 2.313 187 D HA 0.185 4.825 4.640 -0.001 0.000 0.247 187 D C -0.260 176.025 176.300 -0.025 0.000 1.094 187 D CA -0.290 53.711 54.000 0.002 0.000 0.925 187 D CB 0.763 41.575 40.800 0.021 0.000 1.188 187 D HN 0.066 nan 8.370 nan 0.000 0.430 188 L N 2.571 123.789 121.223 -0.008 0.000 2.456 188 L HA 0.290 4.630 4.340 -0.001 0.000 0.257 188 L C -1.707 175.174 176.870 0.017 0.000 1.162 188 L CA -1.276 53.548 54.840 -0.026 0.000 0.808 188 L CB -0.367 41.641 42.059 -0.085 0.000 1.136 188 L HN 0.276 nan 8.230 nan 0.000 0.466 189 P HA 0.016 nan 4.420 nan 0.000 0.269 189 P C -0.334 177.024 177.300 0.096 0.000 1.209 189 P CA -0.244 62.865 63.100 0.016 0.000 0.776 189 P CB 0.677 32.370 31.700 -0.012 0.000 0.876 190 D N 0.977 121.414 120.400 0.062 0.000 2.190 190 D HA -0.155 4.485 4.640 -0.001 0.000 0.200 190 D C 1.950 178.317 176.300 0.113 0.000 0.992 190 D CA 1.912 55.962 54.000 0.084 0.000 0.854 190 D CB -0.482 40.344 40.800 0.043 0.000 0.936 190 D HN 0.483 nan 8.370 nan 0.000 0.462 191 S N -0.258 115.502 115.700 0.100 0.000 2.442 191 S HA -0.187 4.282 4.470 -0.001 0.000 0.236 191 S C 1.912 176.619 174.600 0.178 0.000 1.007 191 S CA 0.337 58.599 58.200 0.103 0.000 0.965 191 S CB -0.657 62.581 63.200 0.063 0.000 0.773 191 S HN 0.269 nan 8.310 nan 0.000 0.504 192 F N 2.866 122.875 119.950 0.098 0.000 2.031 192 F HA -0.042 4.484 4.527 -0.001 0.000 0.295 192 F C 2.569 178.504 175.800 0.226 0.000 1.133 192 F CA 1.776 59.879 58.000 0.171 0.000 1.188 192 F CB -0.974 38.110 39.000 0.140 0.000 0.974 192 F HN 0.186 nan 8.300 nan 0.000 0.473 193 S N 0.096 115.870 115.700 0.124 0.000 2.368 193 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 193 S C 1.827 176.457 174.600 0.051 0.000 1.030 193 S CA 1.532 59.754 58.200 0.037 0.000 0.999 193 S CB -0.466 62.823 63.200 0.149 0.000 0.844 193 S HN 0.496 nan 8.310 nan 0.000 0.459 194 E N 0.499 120.742 120.200 0.072 0.000 2.051 194 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 194 E C 2.131 178.763 176.600 0.052 0.000 0.991 194 E CA 1.606 58.037 56.400 0.052 0.000 0.799 194 E CB -0.300 29.429 29.700 0.049 0.000 0.748 194 E HN 0.405 nan 8.360 nan 0.000 0.449 195 T N 0.458 115.063 114.554 0.084 0.000 2.857 195 T HA -0.150 4.199 4.350 -0.001 0.000 0.266 195 T C 1.224 176.056 174.700 0.221 0.000 1.048 195 T CA 0.661 62.830 62.100 0.115 0.000 1.139 195 T CB -0.284 68.640 68.868 0.094 0.000 0.874 195 T HN 0.418 nan 8.240 nan 0.000 0.455 196 W N 1.396 122.673 121.300 -0.038 0.000 2.402 196 W HA -0.083 4.576 4.660 -0.002 0.000 0.286 196 W C 1.844 178.306 176.519 -0.096 0.000 1.221 196 W CA 0.174 57.434 57.345 -0.141 0.000 1.257 196 W CB -0.223 28.957 29.460 -0.466 0.000 1.120 196 W HN 0.179 nan 8.180 nan 0.000 0.551 197 L N 2.109 123.262 121.223 -0.117 0.000 2.017 197 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 197 L C 2.078 178.838 176.870 -0.183 0.000 1.073 197 L CA 2.107 56.825 54.840 -0.202 0.000 0.745 197 L CB -1.250 40.763 42.059 -0.077 0.000 0.894 197 L HN -0.108 nan 8.230 nan 0.000 0.432 198 N N -0.178 118.475 118.700 -0.079 0.000 2.106 198 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 198 N C 1.421 176.919 175.510 -0.020 0.000 1.029 198 N CA 1.624 54.654 53.050 -0.034 0.000 0.848 198 N CB -0.417 38.069 38.487 -0.001 0.000 1.007 198 N HN 0.405 nan 8.380 nan 0.000 0.423 199 D N 0.355 120.739 120.400 -0.026 0.000 2.264 199 D HA -0.005 4.634 4.640 -0.001 0.000 0.208 199 D C 1.759 177.998 176.300 -0.102 0.000 0.966 199 D CA 0.541 54.561 54.000 0.034 0.000 0.864 199 D CB -0.123 40.791 40.800 0.190 0.000 0.933 199 D HN 0.089 nan 8.370 nan 0.000 0.499 200 S N 0.292 115.695 115.700 -0.495 0.000 2.371 200 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 200 S C 1.854 176.301 174.600 -0.254 0.000 1.029 200 S CA 0.837 58.659 58.200 -0.630 0.000 0.978 200 S CB 0.056 62.723 63.200 -0.888 0.000 0.833 200 S HN 0.375 nan 8.310 nan 0.000 0.466 201 E N -0.244 119.864 120.200 -0.153 0.000 2.072 201 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 201 E C 1.833 178.436 176.600 0.006 0.000 0.985 201 E CA 1.028 57.386 56.400 -0.070 0.000 0.801 201 E CB -0.228 29.448 29.700 -0.040 0.000 0.750 201 E HN 0.650 nan 8.360 nan 0.000 0.452 202 W N 1.340 122.572 121.300 -0.112 0.000 2.335 202 W HA -0.217 4.443 4.660 -0.000 0.000 0.311 202 W C 1.768 178.253 176.519 -0.056 0.000 1.213 202 W CA 1.777 59.085 57.345 -0.062 0.000 1.274 202 W CB -0.359 29.082 29.460 -0.032 0.000 1.148 202 W HN 0.074 nan 8.180 nan 0.000 0.498 203 L N 0.319 121.594 121.223 0.088 0.000 2.017 203 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 203 L C 2.806 179.558 176.870 -0.197 0.000 1.073 203 L CA 1.820 56.599 54.840 -0.101 0.000 0.745 203 L CB -0.950 41.133 42.059 0.039 0.000 0.894 203 L HN -0.051 nan 8.230 nan 0.000 0.432 204 R N -0.322 120.093 120.500 -0.142 0.000 2.081 204 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 204 R C 2.155 178.366 176.300 -0.148 0.000 1.131 204 R CA 1.057 57.080 56.100 -0.130 0.000 0.960 204 R CB -0.275 29.960 30.300 -0.108 0.000 0.856 204 R HN 0.354 nan 8.270 nan 0.000 0.436 205 E N 0.686 120.783 120.200 -0.172 0.000 2.204 205 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 205 E C 1.770 178.236 176.600 -0.222 0.000 0.989 205 E CA 0.848 57.147 56.400 -0.169 0.000 0.824 205 E CB 0.048 29.661 29.700 -0.144 0.000 0.756 205 E HN 0.169 nan 8.360 nan 0.000 0.477 206 K N 0.622 120.816 120.400 -0.344 0.000 2.155 206 K HA 0.016 4.335 4.320 -0.001 0.000 0.203 206 K C 2.270 178.742 176.600 -0.213 0.000 1.052 206 K CA 0.303 56.377 56.287 -0.355 0.000 0.948 206 K CB -0.283 31.868 32.500 -0.583 0.000 0.728 206 K HN 0.219 nan 8.250 nan 0.000 0.448 207 I N 0.600 121.064 120.570 -0.176 0.000 2.151 207 I HA -0.253 3.916 4.170 -0.001 0.000 0.243 207 I C 1.975 178.038 176.117 -0.090 0.000 1.080 207 I CA 1.405 62.639 61.300 -0.110 0.000 1.339 207 I CB -0.404 37.543 38.000 -0.089 0.000 1.039 207 I HN 0.072 nan 8.210 nan 0.000 0.409 208 T N 1.082 115.580 114.554 -0.093 0.000 3.393 208 T HA 0.109 4.458 4.350 -0.001 0.000 0.248 208 T C 0.528 175.182 174.700 -0.076 0.000 0.992 208 T CA 0.604 62.660 62.100 -0.073 0.000 0.929 208 T CB -1.388 67.441 68.868 -0.066 0.000 1.065 208 T HN 0.679 nan 8.240 nan 0.000 0.597 216 Q N 1.963 121.738 119.800 -0.042 0.000 2.274 216 Q HA 0.255 4.594 4.340 -0.001 0.000 0.280 216 Q C -2.186 173.899 176.000 0.141 0.000 1.047 216 Q CA -0.987 54.824 55.803 0.013 0.000 0.907 216 Q CB 0.379 29.142 28.738 0.041 0.000 1.171 216 Q HN 0.271 nan 8.270 nan 0.000 0.381 217 P HA 0.202 nan 4.420 nan 0.000 0.275 217 P C -0.800 176.587 177.300 0.145 0.000 1.270 217 P CA -0.460 62.714 63.100 0.124 0.000 0.791 217 P CB 0.549 32.260 31.700 0.018 0.000 1.089 218 L N -0.308 120.991 121.223 0.128 0.000 2.513 218 L HA 0.411 4.751 4.340 -0.001 0.000 0.261 218 L C -1.536 175.351 176.870 0.028 0.000 0.945 218 L CA -0.478 54.358 54.840 -0.006 0.000 0.848 218 L CB 2.169 44.188 42.059 -0.066 0.000 1.334 218 L HN -0.009 nan 8.230 nan 0.000 0.407 219 V N 5.688 125.606 119.914 0.006 0.000 2.409 219 V HA 0.544 4.664 4.120 -0.001 0.000 0.291 219 V C -0.193 175.881 176.094 -0.033 0.000 1.020 219 V CA -0.413 61.896 62.300 0.015 0.000 0.848 219 V CB 1.592 33.467 31.823 0.087 0.000 0.990 219 V HN 0.531 nan 8.190 nan 0.000 0.430 220 I N 5.269 125.750 120.570 -0.147 0.000 2.355 220 I HA 0.433 4.602 4.170 -0.001 0.000 0.288 220 I C -0.483 175.641 176.117 0.011 0.000 0.999 220 I CA -0.794 60.438 61.300 -0.114 0.000 1.163 220 I CB 1.936 39.793 38.000 -0.238 0.000 1.316 220 I HN 0.269 nan 8.210 nan 0.000 0.454 221 V N 7.471 127.382 119.914 -0.005 0.000 2.383 221 V HA 0.417 4.537 4.120 -0.001 0.000 0.275 221 V C 0.022 176.048 176.094 -0.114 0.000 1.036 221 V CA -0.518 61.783 62.300 0.002 0.000 0.889 221 V CB 1.649 33.488 31.823 0.027 0.000 0.985 221 V HN 0.435 nan 8.190 nan 0.000 0.459 222 V N 2.911 122.785 119.914 -0.067 0.000 2.638 222 V HA 0.745 4.864 4.120 -0.001 0.000 0.306 222 V C 0.780 176.732 176.094 -0.238 0.000 1.052 222 V CA -0.105 62.052 62.300 -0.238 0.000 0.885 222 V CB 1.368 32.968 31.823 -0.372 0.000 0.999 222 V HN 1.110 nan 8.190 nan 0.000 0.424 223 G N 2.729 111.377 108.800 -0.252 0.000 2.323 223 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.292 223 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.292 223 G C 0.132 174.965 174.900 -0.111 0.000 1.040 223 G CA 0.932 45.919 45.100 -0.188 0.000 0.942 223 G HN 1.194 nan 8.290 nan 0.000 0.506 224 T N -1.793 112.716 114.554 -0.074 0.000 2.912 224 T HA 0.642 4.991 4.350 -0.001 0.000 0.299 224 T C 1.328 176.023 174.700 -0.010 0.000 1.052 224 T CA 0.651 62.736 62.100 -0.024 0.000 0.996 224 T CB 1.365 70.261 68.868 0.047 0.000 1.070 224 T HN 1.021 nan 8.240 nan 0.000 0.465 225 S N 3.799 119.502 115.700 0.005 0.000 2.593 225 S HA 0.162 4.631 4.470 -0.001 0.000 0.217 225 S C 1.185 175.809 174.600 0.039 0.000 0.966 225 S CA -0.108 58.102 58.200 0.017 0.000 0.914 225 S CB -0.982 62.230 63.200 0.020 0.000 0.776 225 S HN 0.912 nan 8.310 nan 0.000 0.523 226 L N -0.252 120.997 121.223 0.044 0.000 3.739 226 L HA -0.275 4.064 4.340 -0.001 0.000 0.442 226 L C 1.210 178.075 176.870 -0.008 0.000 1.241 226 L CA 0.338 55.188 54.840 0.018 0.000 0.819 226 L CB -2.017 40.062 42.059 0.034 0.000 1.679 226 L HN 0.547 nan 8.230 nan 0.000 0.889 227 A N -1.213 121.630 122.820 0.039 0.000 2.431 227 A HA 0.537 4.857 4.320 -0.001 0.000 0.239 227 A C 0.470 178.159 177.584 0.176 0.000 1.230 227 A CA 0.178 52.285 52.037 0.118 0.000 0.928 227 A CB 0.674 19.744 19.000 0.116 0.000 1.006 227 A HN 0.140 nan 8.150 nan 0.000 0.520 228 V N 1.029 120.998 119.914 0.092 0.000 2.409 228 V HA 0.416 4.536 4.120 -0.001 0.000 0.291 228 V C -1.005 175.125 176.094 0.061 0.000 1.020 228 V CA -0.649 61.763 62.300 0.185 0.000 0.848 228 V CB 0.651 32.583 31.823 0.182 0.000 0.990 228 V HN 0.380 nan 8.190 nan 0.000 0.430 229 Y N 5.647 126.048 120.300 0.167 0.000 2.453 229 Y HA 0.466 5.015 4.550 -0.001 0.000 0.326 229 Y C -0.864 175.108 175.900 0.120 0.000 1.186 229 Y CA -1.960 56.225 58.100 0.142 0.000 1.200 229 Y CB 1.063 39.589 38.460 0.111 0.000 1.247 229 Y HN 0.439 nan 8.280 nan 0.000 0.482 230 P HA -0.069 nan 4.420 nan 0.000 0.245 230 P C 1.359 178.745 177.300 0.143 0.000 1.212 230 P CA 0.649 63.911 63.100 0.271 0.000 0.774 230 P CB -0.006 31.862 31.700 0.279 0.000 0.999 231 F N 2.527 122.399 119.950 -0.130 0.000 2.120 231 F HA -0.173 4.353 4.527 -0.001 0.000 0.300 231 F C 2.268 177.934 175.800 -0.223 0.000 1.095 231 F CA 1.762 59.652 58.000 -0.183 0.000 1.249 231 F CB -0.560 38.251 39.000 -0.316 0.000 0.995 231 F HN -0.021 nan 8.300 nan 0.000 0.480 232 A N -1.179 121.485 122.820 -0.259 0.000 2.178 232 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 232 A C 2.209 179.528 177.584 -0.441 0.000 1.157 232 A CA 1.593 53.324 52.037 -0.510 0.000 0.689 232 A CB -0.939 17.433 19.000 -1.046 0.000 0.787 232 A HN 0.393 nan 8.150 nan 0.000 0.465 233 S N -0.179 115.364 115.700 -0.261 0.000 2.489 233 S HA 0.042 4.512 4.470 -0.001 0.000 0.228 233 S C 1.647 176.154 174.600 -0.155 0.000 0.995 233 S CA 0.564 58.749 58.200 -0.025 0.000 0.934 233 S CB -0.316 62.976 63.200 0.153 0.000 0.771 233 S HN 0.587 nan 8.310 nan 0.000 0.522 234 L N 1.348 122.324 121.223 -0.411 0.000 2.012 234 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 234 L C -0.737 175.909 176.870 -0.374 0.000 1.073 234 L CA 1.506 55.940 54.840 -0.676 0.000 0.748 234 L CB -2.148 39.173 42.059 -1.231 0.000 0.891 234 L HN 0.194 nan 8.230 nan 0.000 0.431 235 P HA -0.219 nan 4.420 nan 0.000 0.215 235 P C 1.371 178.572 177.300 -0.164 0.000 1.157 235 P CA 1.546 64.530 63.100 -0.195 0.000 0.868 235 P CB -0.093 31.514 31.700 -0.155 0.000 0.788 236 E N 0.276 120.404 120.200 -0.119 0.000 2.204 236 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 236 E C 1.358 177.954 176.600 -0.007 0.000 0.989 236 E CA 1.027 57.382 56.400 -0.074 0.000 0.824 236 E CB -0.819 28.865 29.700 -0.026 0.000 0.756 236 E HN 0.347 nan 8.360 nan 0.000 0.477 237 E N 0.694 120.930 120.200 0.061 0.000 2.502 237 E HA 0.113 4.462 4.350 -0.001 0.000 0.194 237 E C 0.216 176.936 176.600 0.200 0.000 1.062 237 E CA -0.175 56.325 56.400 0.166 0.000 0.867 237 E CB 0.117 30.021 29.700 0.339 0.000 0.888 237 E HN 0.347 nan 8.360 nan 0.000 0.510 238 I N 2.550 123.212 120.570 0.155 0.000 2.588 238 I HA 0.056 4.225 4.170 -0.001 0.000 0.283 238 I C -2.121 174.016 176.117 0.032 0.000 1.119 238 I CA -2.107 59.275 61.300 0.137 0.000 1.419 238 I CB 0.366 38.416 38.000 0.082 0.000 1.394 238 I HN -0.272 nan 8.210 nan 0.000 0.562 239 P HA 0.014 nan 4.420 nan 0.000 0.265 239 P C 0.445 177.731 177.300 -0.024 0.000 1.193 239 P CA -0.054 63.032 63.100 -0.024 0.000 0.765 239 P CB 0.479 32.154 31.700 -0.041 0.000 0.823 240 R N 3.442 123.924 120.500 -0.030 0.000 2.127 240 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 240 R C 1.012 177.298 176.300 -0.025 0.000 1.134 240 R CA 1.536 57.617 56.100 -0.032 0.000 0.975 240 R CB -0.032 30.250 30.300 -0.031 0.000 0.865 240 R HN 0.402 nan 8.270 nan 0.000 0.447 241 K N -0.112 120.274 120.400 -0.024 0.000 2.505 241 K HA 0.089 4.408 4.320 -0.001 0.000 0.192 241 K C -0.518 176.076 176.600 -0.011 0.000 1.025 241 K CA 0.019 56.295 56.287 -0.018 0.000 1.086 241 K CB 0.807 33.291 32.500 -0.026 0.000 0.840 241 K HN -0.022 nan 8.250 nan 0.000 0.514 242 V N 2.131 122.039 119.914 -0.010 0.000 2.370 242 V HA 0.114 4.234 4.120 -0.001 0.000 0.283 242 V C -0.029 176.064 176.094 -0.002 0.000 1.023 242 V CA -1.047 61.254 62.300 0.001 0.000 0.857 242 V CB 1.361 33.191 31.823 0.011 0.000 0.985 242 V HN 0.091 nan 8.190 nan 0.000 0.443 243 K N 5.534 125.926 120.400 -0.014 0.000 2.447 243 K HA 0.194 4.514 4.320 -0.001 0.000 0.281 243 K C -0.061 176.525 176.600 -0.023 0.000 1.031 243 K CA -0.007 56.257 56.287 -0.039 0.000 1.019 243 K CB 0.375 32.799 32.500 -0.126 0.000 0.918 243 K HN 0.601 nan 8.250 nan 0.000 0.476 244 R N 2.640 123.157 120.500 0.029 0.000 2.460 244 R HA 0.424 4.764 4.340 -0.001 0.000 0.303 244 R C -0.962 175.442 176.300 0.173 0.000 0.968 244 R CA -0.952 55.221 56.100 0.122 0.000 0.889 244 R CB 1.835 32.217 30.300 0.138 0.000 1.123 244 R HN 0.265 nan 8.270 nan 0.000 0.455 245 V N 3.883 123.872 119.914 0.126 0.000 2.656 245 V HA 0.387 4.507 4.120 -0.001 0.000 0.307 245 V C -1.029 174.950 176.094 -0.191 0.000 1.051 245 V CA -0.917 61.378 62.300 -0.009 0.000 0.893 245 V CB 2.016 33.824 31.823 -0.026 0.000 0.999 245 V HN 0.500 nan 8.190 nan 0.000 0.426 246 L N 5.326 126.275 121.223 -0.457 0.000 2.343 246 L HA 0.679 5.018 4.340 -0.001 0.000 0.278 246 L C -0.674 175.868 176.870 -0.547 0.000 0.996 246 L CA 0.007 54.398 54.840 -0.748 0.000 0.831 246 L CB 1.281 42.482 42.059 -1.430 0.000 1.232 246 L HN 0.821 nan 8.230 nan 0.000 0.413 247 C N 5.549 124.527 119.300 -0.537 0.000 2.258 247 C HA 0.816 5.275 4.460 -0.001 0.000 0.321 247 C C -0.416 174.327 174.990 -0.411 0.000 1.168 247 C CA -0.188 58.474 59.018 -0.592 0.000 1.531 247 C CB -0.998 26.099 27.740 -1.073 0.000 2.095 247 C HN 0.938 nan 8.230 nan 0.000 0.449 248 N N 2.811 121.344 118.700 -0.279 0.000 2.598 248 N HA 0.385 5.124 4.740 -0.001 0.000 0.263 248 N C 0.420 175.890 175.510 -0.066 0.000 1.254 248 N CA -0.755 52.188 53.050 -0.178 0.000 0.863 248 N CB 1.259 39.640 38.487 -0.177 0.000 1.586 248 N HN 0.481 nan 8.380 nan 0.000 0.491 249 L N 0.196 121.358 121.223 -0.102 0.000 2.265 249 L HA 0.076 4.415 4.340 -0.001 0.000 0.215 249 L C 0.078 176.835 176.870 -0.189 0.000 1.117 249 L CA 1.220 55.975 54.840 -0.141 0.000 0.782 249 L CB -0.209 41.755 42.059 -0.159 0.000 0.914 249 L HN 0.512 nan 8.230 nan 0.000 0.441 250 E N -1.370 118.764 120.200 -0.111 0.000 2.367 250 E HA 0.280 4.629 4.350 -0.001 0.000 0.273 250 E C -0.846 175.765 176.600 0.018 0.000 0.903 250 E CA -0.584 55.734 56.400 -0.136 0.000 0.764 250 E CB 1.983 31.618 29.700 -0.109 0.000 1.252 250 E HN -0.183 nan 8.360 nan 0.000 0.446 251 T N 1.593 116.203 114.554 0.093 0.000 2.761 251 T HA 0.352 4.702 4.350 -0.001 0.000 0.296 251 T C -0.039 174.701 174.700 0.066 0.000 0.934 251 T CA -0.440 61.728 62.100 0.112 0.000 1.091 251 T CB 0.205 69.169 68.868 0.159 0.000 0.896 251 T HN 0.321 nan 8.240 nan 0.000 0.515 252 V N 0.714 120.672 119.914 0.072 0.000 3.158 252 V HA 1.025 5.144 4.120 -0.001 0.000 0.311 252 V C 0.838 177.034 176.094 0.170 0.000 1.181 252 V CA -0.210 62.145 62.300 0.092 0.000 1.054 252 V CB 0.978 32.831 31.823 0.050 0.000 1.085 252 V HN 1.041 nan 8.190 nan 0.000 0.446 253 G N 1.052 109.930 108.800 0.130 0.000 2.627 253 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.312 253 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.312 253 G C 0.533 175.501 174.900 0.113 0.000 1.299 253 G CA 1.363 46.540 45.100 0.130 0.000 0.989 253 G HN 1.375 nan 8.290 nan 0.000 0.547 254 D N -0.353 120.079 120.400 0.053 0.000 2.263 254 D HA 0.072 4.711 4.640 -0.001 0.000 0.208 254 D C 2.314 178.547 176.300 -0.111 0.000 0.971 254 D CA 1.367 55.328 54.000 -0.065 0.000 0.867 254 D CB -0.191 40.502 40.800 -0.178 0.000 0.929 254 D HN 0.333 nan 8.370 nan 0.000 0.492 255 F N 0.199 120.145 119.950 -0.007 0.000 2.407 255 F HA 0.083 4.609 4.527 -0.002 0.000 0.299 255 F C 2.338 178.138 175.800 -0.000 0.000 1.097 255 F CA 0.670 58.663 58.000 -0.012 0.000 1.422 255 F CB 0.038 39.024 39.000 -0.023 0.000 1.067 255 F HN -0.089 nan 8.300 nan 0.000 0.539 256 K N 0.030 120.534 120.400 0.174 0.000 2.190 256 K HA 0.147 4.466 4.320 -0.001 0.000 0.202 256 K C 2.263 178.901 176.600 0.063 0.000 1.045 256 K CA 0.839 57.191 56.287 0.109 0.000 0.976 256 K CB -0.130 32.428 32.500 0.097 0.000 0.849 256 K HN 0.073 nan 8.250 nan 0.000 0.468 257 A N 1.385 124.236 122.820 0.051 0.000 1.873 257 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 257 A C 0.628 178.218 177.584 0.011 0.000 1.186 257 A CA 1.198 53.253 52.037 0.030 0.000 0.616 257 A CB -0.120 18.900 19.000 0.033 0.000 0.823 257 A HN 0.375 nan 8.150 nan 0.000 0.442 258 N N -0.138 118.556 118.700 -0.010 0.000 2.752 258 N HA 0.155 4.894 4.740 -0.001 0.000 0.260 258 N C -1.002 174.479 175.510 -0.049 0.000 1.562 258 N CA -0.218 52.815 53.050 -0.028 0.000 0.788 258 N CB 1.056 39.520 38.487 -0.039 0.000 1.192 258 N HN 0.442 nan 8.380 nan 0.000 0.503 259 K N 1.328 121.718 120.400 -0.016 0.000 2.436 259 K HA 0.114 4.433 4.320 -0.001 0.000 0.275 259 K C -0.131 176.455 176.600 -0.024 0.000 0.999 259 K CA 0.150 56.432 56.287 -0.009 0.000 0.980 259 K CB 0.940 33.461 32.500 0.035 0.000 0.919 259 K HN 0.235 nan 8.250 nan 0.000 0.484 260 R N 4.111 124.591 120.500 -0.032 0.000 2.604 260 R HA 0.190 4.530 4.340 -0.001 0.000 0.287 260 R C -1.886 174.412 176.300 -0.003 0.000 0.970 260 R CA -2.160 53.923 56.100 -0.029 0.000 0.946 260 R CB 1.076 31.343 30.300 -0.054 0.000 1.127 260 R HN 0.504 nan 8.270 nan 0.000 0.473 261 P HA -0.220 nan 4.420 nan 0.000 0.217 261 P C 1.005 178.311 177.300 0.011 0.000 1.151 261 P CA 1.619 64.722 63.100 0.005 0.000 0.849 261 P CB 0.184 31.884 31.700 0.001 0.000 0.787 262 T N -5.676 108.884 114.554 0.010 0.000 3.129 262 T HA 0.060 4.410 4.350 -0.001 0.000 0.251 262 T C 0.463 175.180 174.700 0.028 0.000 1.117 262 T CA -0.202 61.908 62.100 0.017 0.000 1.034 262 T CB -0.670 68.206 68.868 0.014 0.000 0.968 262 T HN -0.082 nan 8.240 nan 0.000 0.526 263 D N 2.047 122.472 120.400 0.041 0.000 2.458 263 D HA 0.266 4.905 4.640 -0.001 0.000 0.243 263 D C -0.485 175.861 176.300 0.076 0.000 1.146 263 D CA -0.138 53.922 54.000 0.100 0.000 0.877 263 D CB 1.004 41.895 40.800 0.152 0.000 1.176 263 D HN 0.232 nan 8.370 nan 0.000 0.461 264 L N 4.415 125.678 121.223 0.066 0.000 2.294 264 L HA 0.421 4.760 4.340 -0.001 0.000 0.283 264 L C -0.927 175.897 176.870 -0.077 0.000 1.015 264 L CA -0.392 54.446 54.840 -0.003 0.000 0.831 264 L CB 0.814 42.871 42.059 -0.004 0.000 1.217 264 L HN 0.279 nan 8.230 nan 0.000 0.420 265 I N 5.784 126.274 120.570 -0.133 0.000 2.336 265 I HA 0.403 4.573 4.170 -0.001 0.000 0.292 265 I C -0.695 175.211 176.117 -0.351 0.000 0.991 265 I CA -0.762 60.364 61.300 -0.289 0.000 1.227 265 I CB 1.644 39.458 38.000 -0.309 0.000 1.366 265 I HN 0.266 nan 8.210 nan 0.000 0.466 266 V N 5.813 125.497 119.914 -0.382 0.000 2.357 266 V HA 0.225 4.344 4.120 -0.001 0.000 0.281 266 V C -0.322 175.598 176.094 -0.290 0.000 1.015 266 V CA -0.769 61.358 62.300 -0.289 0.000 0.827 266 V CB 0.871 32.598 31.823 -0.160 0.000 1.018 266 V HN 0.548 nan 8.190 nan 0.000 0.432 267 H N 4.539 123.529 119.070 -0.133 0.000 3.067 267 H HA 0.616 5.172 4.556 -0.001 0.000 0.265 267 H C 0.025 175.254 175.328 -0.165 0.000 1.234 267 H CA 0.094 56.045 56.048 -0.161 0.000 1.452 267 H CB 0.923 30.604 29.762 -0.135 0.000 1.527 267 H HN 0.665 nan 8.280 nan 0.000 0.486 268 Q N 2.254 122.003 119.800 -0.086 0.000 2.522 268 Q HA 0.230 4.569 4.340 -0.001 0.000 0.285 268 Q C -1.554 174.381 176.000 -0.108 0.000 0.982 268 Q CA -0.775 54.967 55.803 -0.102 0.000 0.805 268 Q CB 1.224 29.991 28.738 0.049 0.000 1.457 268 Q HN 0.448 nan 8.270 nan 0.000 0.394 269 Y N 0.933 121.252 120.300 0.032 0.000 2.497 269 Y HA 0.054 4.603 4.550 -0.001 0.000 0.334 269 Y C 1.795 177.719 175.900 0.039 0.000 1.199 269 Y CA 0.873 58.980 58.100 0.012 0.000 1.425 269 Y CB 0.985 39.466 38.460 0.036 0.000 1.291 269 Y HN 0.848 nan 8.280 nan 0.000 0.562 270 S N -0.074 115.696 115.700 0.116 0.000 2.383 270 S HA -0.232 4.237 4.470 -0.001 0.000 0.229 270 S C 1.221 175.994 174.600 0.288 0.000 1.030 270 S CA 1.752 59.968 58.200 0.028 0.000 1.002 270 S CB -0.154 62.807 63.200 -0.398 0.000 0.829 270 S HN 0.746 nan 8.310 nan 0.000 0.467 271 D N 1.348 121.897 120.400 0.248 0.000 2.144 271 D HA -0.015 4.624 4.640 -0.001 0.000 0.200 271 D C 2.045 178.506 176.300 0.267 0.000 0.978 271 D CA 1.301 55.465 54.000 0.274 0.000 0.833 271 D CB -0.382 40.530 40.800 0.187 0.000 0.961 271 D HN 0.527 nan 8.370 nan 0.000 0.470 272 E N 0.105 120.469 120.200 0.274 0.000 2.106 272 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 272 E C 1.823 178.569 176.600 0.243 0.000 0.984 272 E CA 0.491 57.038 56.400 0.244 0.000 0.806 272 E CB -0.489 29.383 29.700 0.287 0.000 0.750 272 E HN 0.227 nan 8.360 nan 0.000 0.458 273 F N 0.822 120.856 119.950 0.140 0.000 2.095 273 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 273 F C 2.014 177.892 175.800 0.129 0.000 1.104 273 F CA 1.877 59.948 58.000 0.118 0.000 1.232 273 F CB -0.818 38.250 39.000 0.113 0.000 0.987 273 F HN 0.099 nan 8.300 nan 0.000 0.475 274 A N -0.038 122.872 122.820 0.149 0.000 1.883 274 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 274 A C 2.104 179.599 177.584 -0.149 0.000 1.186 274 A CA 1.904 53.911 52.037 -0.051 0.000 0.624 274 A CB -1.112 17.975 19.000 0.145 0.000 0.822 274 A HN 0.500 nan 8.150 nan 0.000 0.444 275 E N -0.004 120.209 120.200 0.022 0.000 2.058 275 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 275 E C 2.166 178.744 176.600 -0.036 0.000 0.997 275 E CA 2.062 58.489 56.400 0.046 0.000 0.801 275 E CB -0.326 29.449 29.700 0.124 0.000 0.746 275 E HN 0.724 nan 8.360 nan 0.000 0.450 276 Q N -0.718 119.051 119.800 -0.052 0.000 2.119 276 Q HA -0.115 4.224 4.340 -0.001 0.000 0.201 276 Q C 2.161 178.061 176.000 -0.166 0.000 0.972 276 Q CA 1.170 56.927 55.803 -0.076 0.000 0.847 276 Q CB -0.138 28.582 28.738 -0.030 0.000 0.903 276 Q HN 0.279 nan 8.270 nan 0.000 0.433 277 L N -0.034 121.004 121.223 -0.308 0.000 2.056 277 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 277 L C 2.030 178.748 176.870 -0.253 0.000 1.078 277 L CA 1.331 55.970 54.840 -0.336 0.000 0.749 277 L CB -0.357 41.383 42.059 -0.532 0.000 0.901 277 L HN -0.024 nan 8.230 nan 0.000 0.433 278 V N -0.271 119.493 119.914 -0.250 0.000 2.490 278 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 278 V C 2.606 178.616 176.094 -0.139 0.000 1.061 278 V CA 1.653 63.826 62.300 -0.211 0.000 1.064 278 V CB -0.538 31.072 31.823 -0.355 0.000 0.670 278 V HN 0.528 nan 8.190 nan 0.000 0.461 279 E N 0.616 120.752 120.200 -0.107 0.000 2.047 279 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 279 E C 2.153 178.691 176.600 -0.102 0.000 0.987 279 E CA 1.417 57.780 56.400 -0.062 0.000 0.799 279 E CB -0.233 29.448 29.700 -0.032 0.000 0.752 279 E HN 0.509 nan 8.360 nan 0.000 0.449 280 E N 0.057 120.175 120.200 -0.137 0.000 2.204 280 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 280 E C 2.121 178.582 176.600 -0.232 0.000 0.989 280 E CA 0.646 56.958 56.400 -0.148 0.000 0.824 280 E CB -0.106 29.515 29.700 -0.131 0.000 0.756 280 E HN 0.391 nan 8.360 nan 0.000 0.477 281 L N -0.560 120.444 121.223 -0.366 0.000 2.418 281 L HA 0.094 4.433 4.340 -0.001 0.000 0.218 281 L C 1.329 177.831 176.870 -0.614 0.000 1.125 281 L CA 0.521 54.957 54.840 -0.674 0.000 0.835 281 L CB -0.151 41.183 42.059 -1.207 0.000 0.953 281 L HN 0.213 nan 8.230 nan 0.000 0.454 282 G N -1.176 107.450 108.800 -0.291 0.000 2.160 282 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 282 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 282 G C -0.013 174.972 174.900 0.142 0.000 1.022 282 G CA -0.114 44.942 45.100 -0.073 0.000 0.741 282 G HN 0.350 nan 8.290 nan 0.000 0.508 283 W N 0.648 121.948 121.300 0.000 0.000 3.151 283 W HA 0.399 5.059 4.660 -0.000 0.000 0.424 283 W C 1.544 178.113 176.519 0.084 0.000 1.012 283 W CA -0.297 57.064 57.345 0.026 0.000 2.018 283 W CB -0.417 29.047 29.460 0.006 0.000 1.087 283 W HN 0.450 nan 8.180 nan 0.000 0.740 284 Q N 0.469 120.426 119.800 0.263 0.000 2.096 284 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 284 Q C 1.999 178.138 176.000 0.231 0.000 0.982 284 Q CA 2.181 58.131 55.803 0.245 0.000 0.850 284 Q CB -0.294 28.538 28.738 0.156 0.000 0.901 284 Q HN 0.392 nan 8.270 nan 0.000 0.422 285 E N 0.569 120.874 120.200 0.174 0.000 2.038 285 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 285 E C 1.271 177.937 176.600 0.110 0.000 1.000 285 E CA 1.447 57.917 56.400 0.116 0.000 0.803 285 E CB 0.010 29.763 29.700 0.088 0.000 0.750 285 E HN 0.344 nan 8.360 nan 0.000 0.448 286 D N -0.182 120.295 120.400 0.127 0.000 2.144 286 D HA -0.156 4.484 4.640 -0.001 0.000 0.199 286 D C 1.760 178.155 176.300 0.158 0.000 0.984 286 D CA 0.713 54.764 54.000 0.086 0.000 0.834 286 D CB -0.307 40.497 40.800 0.008 0.000 0.955 286 D HN 0.201 nan 8.370 nan 0.000 0.465 287 F N 2.040 122.031 119.950 0.068 0.000 2.134 287 F HA -0.152 4.375 4.527 -0.001 0.000 0.299 287 F C 2.359 178.169 175.800 0.017 0.000 1.097 287 F CA 1.250 59.292 58.000 0.069 0.000 1.264 287 F CB -0.256 38.818 39.000 0.124 0.000 1.001 287 F HN -0.193 nan 8.300 nan 0.000 0.479 288 E N 0.610 120.825 120.200 0.025 0.000 2.118 288 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 288 E C 2.057 178.571 176.600 -0.143 0.000 0.992 288 E CA 1.774 58.112 56.400 -0.103 0.000 0.804 288 E CB -0.249 29.449 29.700 -0.004 0.000 0.741 288 E HN 0.418 nan 8.360 nan 0.000 0.458 289 K N -0.123 120.230 120.400 -0.078 0.000 2.057 289 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 289 K C 2.263 178.779 176.600 -0.141 0.000 1.049 289 K CA 1.575 57.812 56.287 -0.083 0.000 0.931 289 K CB -0.231 32.246 32.500 -0.039 0.000 0.714 289 K HN 0.229 nan 8.250 nan 0.000 0.440 290 I N 1.258 121.726 120.570 -0.170 0.000 2.179 290 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 290 I C 2.216 178.058 176.117 -0.459 0.000 1.088 290 I CA 1.228 62.387 61.300 -0.236 0.000 1.357 290 I CB -0.313 37.601 38.000 -0.143 0.000 1.051 290 I HN 0.115 nan 8.210 nan 0.000 0.409 291 L N 0.365 121.242 121.223 -0.576 0.000 2.083 291 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 291 L C 2.631 179.268 176.870 -0.389 0.000 1.083 291 L CA 1.948 56.413 54.840 -0.626 0.000 0.752 291 L CB -1.063 40.647 42.059 -0.582 0.000 0.899 291 L HN 0.449 nan 8.230 nan 0.000 0.433 292 T N -3.064 111.329 114.554 -0.268 0.000 3.100 292 T HA 0.299 4.648 4.350 -0.001 0.000 0.253 292 T C 0.852 175.464 174.700 -0.146 0.000 1.118 292 T CA 0.279 62.277 62.100 -0.170 0.000 1.058 292 T CB -0.038 68.759 68.868 -0.118 0.000 0.953 292 T HN 0.222 nan 8.240 nan 0.000 0.515 293 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 51.964 52.037 -0.122 0.000 0.836 293 A CB 0.000 18.934 19.000 -0.109 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486