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 1mm6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANKTVVVTTI LESPYVMMKK NHEMLEGNER YEGYCVDLAA EIAKHCGFKY DATA SEQUENCE KLTIVGDGKY GARDADTKIW NGMVGELVYG KADIAIAPLT ITLVREEVID DATA SEQUENCE FSKPFMSLGI SIMIKKGTPI ESAEDLSKQT EIAYGTLDSG STKEFFRRSK DATA SEQUENCE IAVFDKMWTY MRSAEPSVFV RTTAEGVARV RKSKGKYAYL LESTMNEYIE DATA SEQUENCE QRKPcDTMKV GGNLDSKGYG IATPKGSSLG NAVNLAVLKL NEQGLLDKLK DATA SEQUENCE NKWWYDKGEc G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 N N 0.798 119.509 118.700 0.019 0.000 2.359 3 N HA 0.529 5.268 4.740 -0.001 0.000 0.261 3 N C 0.015 175.540 175.510 0.025 0.000 1.267 3 N CA 1.308 54.375 53.050 0.029 0.000 0.864 3 N CB 0.330 38.845 38.487 0.046 0.000 1.063 3 N HN 1.781 nan 8.380 nan 0.000 0.474 4 K N 0.835 121.246 120.400 0.018 0.000 2.340 4 K HA 0.792 5.111 4.320 -0.001 0.000 0.244 4 K C 0.296 176.908 176.600 0.020 0.000 0.973 4 K CA -0.442 55.852 56.287 0.011 0.000 0.828 4 K CB 0.552 33.048 32.500 -0.006 0.000 1.226 4 K HN 0.732 nan 8.250 nan 0.000 0.437 5 T N 1.981 116.549 114.554 0.023 0.000 2.817 5 T HA 0.274 4.624 4.350 -0.001 0.000 0.295 5 T C 0.239 174.946 174.700 0.013 0.000 0.958 5 T CA -0.252 61.873 62.100 0.042 0.000 1.157 5 T CB 0.227 69.112 68.868 0.029 0.000 0.898 5 T HN 0.398 nan 8.240 nan 0.000 0.536 6 V N 5.153 125.075 119.914 0.014 0.000 2.508 6 V HA 0.104 4.223 4.120 -0.001 0.000 0.281 6 V C 0.531 176.622 176.094 -0.004 0.000 1.041 6 V CA -0.536 61.705 62.300 -0.098 0.000 1.016 6 V CB 1.031 32.604 31.823 -0.416 0.000 0.984 6 V HN 0.645 nan 8.190 nan 0.000 0.478 7 V N 6.659 126.548 119.914 -0.040 0.000 2.389 7 V HA 0.185 4.304 4.120 -0.001 0.000 0.264 7 V C 0.163 176.244 176.094 -0.021 0.000 1.049 7 V CA -0.229 62.065 62.300 -0.009 0.000 0.932 7 V CB 1.281 33.090 31.823 -0.023 0.000 1.011 7 V HN 0.625 nan 8.190 nan 0.000 0.475 8 V N 4.603 124.535 119.914 0.030 0.000 2.383 8 V HA 0.307 4.426 4.120 -0.001 0.000 0.275 8 V C 0.541 176.619 176.094 -0.027 0.000 1.036 8 V CA -0.165 62.139 62.300 0.006 0.000 0.889 8 V CB 1.654 33.522 31.823 0.074 0.000 0.985 8 V HN 0.889 nan 8.190 nan 0.000 0.459 9 T N 4.000 118.517 114.554 -0.060 0.000 2.837 9 T HA 0.581 4.931 4.350 -0.001 0.000 0.285 9 T C -0.190 174.445 174.700 -0.108 0.000 0.984 9 T CA 0.081 62.133 62.100 -0.081 0.000 1.049 9 T CB 1.206 70.027 68.868 -0.080 0.000 0.947 9 T HN 0.918 nan 8.240 nan 0.000 0.472 10 T N 3.612 118.079 114.554 -0.146 0.000 2.681 10 T HA 0.688 5.038 4.350 -0.001 0.000 0.296 10 T C -1.664 172.899 174.700 -0.229 0.000 1.157 10 T CA -0.702 61.288 62.100 -0.182 0.000 1.025 10 T CB 1.200 69.958 68.868 -0.183 0.000 1.441 10 T HN 0.682 nan 8.240 nan 0.000 0.504 11 I N 1.400 121.813 120.570 -0.262 0.000 2.730 11 I HA 0.528 4.697 4.170 -0.001 0.000 0.298 11 I C -1.059 174.935 176.117 -0.206 0.000 1.089 11 I CA -1.311 59.822 61.300 -0.278 0.000 1.041 11 I CB 1.776 39.498 38.000 -0.464 0.000 1.235 11 I HN 0.585 nan 8.210 nan 0.000 0.423 12 L N 5.983 127.114 121.223 -0.153 0.000 2.462 12 L HA 0.243 4.583 4.340 -0.001 0.000 0.283 12 L C -0.596 176.253 176.870 -0.035 0.000 1.166 12 L CA 0.375 55.162 54.840 -0.088 0.000 0.964 12 L CB -0.244 41.783 42.059 -0.052 0.000 1.294 12 L HN 0.488 nan 8.230 nan 0.000 0.449 13 E N 1.917 122.114 120.200 -0.005 0.000 2.260 13 E HA 0.298 4.648 4.350 -0.001 0.000 0.266 13 E C -1.011 175.649 176.600 0.099 0.000 0.887 13 E CA -0.410 56.045 56.400 0.092 0.000 0.777 13 E CB 1.492 31.275 29.700 0.137 0.000 1.205 13 E HN 0.307 nan 8.360 nan 0.000 0.414 14 S N 5.569 121.269 115.700 -0.000 0.000 2.565 14 S HA 0.274 4.744 4.470 -0.001 0.000 0.276 14 S C -1.892 172.267 174.600 -0.735 0.000 1.326 14 S CA -0.886 57.152 58.200 -0.271 0.000 1.045 14 S CB 1.048 64.190 63.200 -0.098 0.000 0.918 14 S HN 0.541 nan 8.310 nan 0.000 0.505 15 P HA 0.199 nan 4.420 nan 0.000 0.266 15 P C -0.121 176.677 177.300 -0.837 0.000 1.561 15 P CA -0.071 62.380 63.100 -1.082 0.000 1.089 15 P CB -0.046 30.853 31.700 -1.335 0.000 1.534 16 Y N 0.017 120.064 120.300 -0.422 0.000 2.153 16 Y HA 0.009 4.558 4.550 -0.001 0.000 0.289 16 Y C 1.404 177.126 175.900 -0.297 0.000 1.127 16 Y CA 0.904 58.860 58.100 -0.240 0.000 1.131 16 Y CB -0.314 38.088 38.460 -0.098 0.000 0.995 16 Y HN -0.252 nan 8.280 nan 0.000 0.505 17 V N 1.398 121.260 119.914 -0.088 0.000 2.612 17 V HA 0.373 4.493 4.120 -0.001 0.000 0.301 17 V C -0.616 175.422 176.094 -0.094 0.000 1.059 17 V CA -0.915 61.306 62.300 -0.132 0.000 0.886 17 V CB 1.656 33.386 31.823 -0.154 0.000 1.007 17 V HN 0.119 nan 8.190 nan 0.000 0.426 18 M N 4.457 124.024 119.600 -0.055 0.000 2.593 18 M HA 0.650 5.130 4.480 -0.001 0.000 0.290 18 M C -1.022 175.330 176.300 0.087 0.000 1.244 18 M CA -0.824 54.478 55.300 0.003 0.000 0.857 18 M CB 2.464 35.050 32.600 -0.023 0.000 1.738 18 M HN 0.326 nan 8.290 nan 0.000 0.461 19 M N 1.920 121.543 119.600 0.038 0.000 2.188 19 M HA 0.309 4.789 4.480 -0.001 0.000 0.354 19 M C -0.192 176.126 176.300 0.030 0.000 1.342 19 M CA 0.185 55.463 55.300 -0.037 0.000 1.117 19 M CB -0.093 32.313 32.600 -0.324 0.000 1.670 19 M HN 0.530 nan 8.290 nan 0.000 0.466 20 K N 2.052 122.492 120.400 0.067 0.000 2.276 20 K HA 0.130 4.449 4.320 -0.001 0.000 0.259 20 K C 1.472 178.174 176.600 0.169 0.000 1.001 20 K CA 0.264 56.618 56.287 0.111 0.000 0.927 20 K CB 0.420 32.970 32.500 0.084 0.000 0.969 20 K HN 0.697 nan 8.250 nan 0.000 0.490 21 K N 2.048 122.526 120.400 0.130 0.000 2.034 21 K HA -0.198 4.121 4.320 -0.001 0.000 0.214 21 K C 1.109 177.763 176.600 0.090 0.000 1.051 21 K CA 2.073 58.431 56.287 0.119 0.000 0.931 21 K CB -0.678 nan 32.500 nan 0.000 0.715 21 K HN 0.607 nan 8.250 nan 0.000 0.446 22 N N 0.708 119.427 118.700 0.030 0.000 2.451 22 N HA 0.073 4.812 4.740 -0.001 0.000 0.264 22 N C 0.915 176.355 175.510 -0.118 0.000 1.167 22 N CA 0.573 53.583 53.050 -0.067 0.000 0.898 22 N CB 0.011 38.471 38.487 -0.045 0.000 1.176 22 N HN 0.841 nan 8.380 nan 0.000 0.507 23 H N -0.109 118.935 119.070 -0.043 0.000 2.466 23 H HA -0.078 4.477 4.556 -0.001 0.000 0.297 23 H C 1.109 176.389 175.328 -0.080 0.000 1.113 23 H CA 1.407 57.404 56.048 -0.085 0.000 1.273 23 H CB -0.025 29.676 29.762 -0.100 0.000 1.371 23 H HN 0.261 nan 8.280 nan 0.000 0.528 24 E N 0.031 119.908 120.200 -0.538 0.000 2.482 24 E HA -0.011 4.339 4.350 -0.001 0.000 0.196 24 E C 1.229 177.739 176.600 -0.151 0.000 1.047 24 E CA 0.546 56.769 56.400 -0.296 0.000 0.869 24 E CB 0.083 29.580 29.700 -0.339 0.000 0.836 24 E HN 0.683 nan 8.360 nan 0.000 0.520 25 M N 0.434 119.955 119.600 -0.132 0.000 2.371 25 M HA 0.192 4.671 4.480 -0.001 0.000 0.246 25 M C 0.181 176.444 176.300 -0.061 0.000 1.103 25 M CA 0.228 55.480 55.300 -0.080 0.000 1.010 25 M CB 0.582 33.141 32.600 -0.068 0.000 1.457 25 M HN -0.051 nan 8.290 nan 0.000 0.486 26 L N -0.013 121.171 121.223 -0.066 0.000 2.303 26 L HA 0.763 5.102 4.340 -0.001 0.000 0.266 26 L C 0.146 176.976 176.870 -0.066 0.000 1.011 26 L CA -0.675 54.130 54.840 -0.059 0.000 0.818 26 L CB 1.613 43.636 42.059 -0.060 0.000 1.326 26 L HN 0.021 nan 8.230 nan 0.000 0.435 27 E N -0.030 120.131 120.200 -0.064 0.000 2.392 27 E HA 0.693 5.043 4.350 -0.001 0.000 0.269 27 E C 0.183 176.744 176.600 -0.065 0.000 0.924 27 E CA -0.366 55.999 56.400 -0.060 0.000 0.784 27 E CB 1.419 31.097 29.700 -0.037 0.000 1.292 27 E HN 1.099 nan 8.360 nan 0.000 0.447 28 G N 0.949 109.722 108.800 -0.044 0.000 2.582 28 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.288 28 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.288 28 G C 0.907 175.806 174.900 -0.001 0.000 1.247 28 G CA 0.692 45.785 45.100 -0.011 0.000 0.972 28 G HN 0.934 nan 8.290 nan 0.000 0.557 29 N N 1.421 120.139 118.700 0.031 0.000 2.272 29 N HA -0.061 4.678 4.740 -0.001 0.000 0.185 29 N C 1.933 177.476 175.510 0.055 0.000 1.014 29 N CA 1.542 54.661 53.050 0.115 0.000 0.870 29 N CB -0.275 38.225 38.487 0.021 0.000 0.975 29 N HN 0.621 nan 8.380 nan 0.000 0.433 30 E N 0.842 121.024 120.200 -0.030 0.000 2.333 30 E HA -0.111 4.238 4.350 -0.001 0.000 0.198 30 E C 1.686 178.220 176.600 -0.111 0.000 1.007 30 E CA 0.416 56.792 56.400 -0.040 0.000 0.845 30 E CB -0.152 29.525 29.700 -0.038 0.000 0.766 30 E HN 0.457 nan 8.360 nan 0.000 0.507 31 R N -0.300 120.019 120.500 -0.302 0.000 2.189 31 R HA -0.054 4.286 4.340 -0.001 0.000 0.223 31 R C 0.280 176.280 176.300 -0.501 0.000 1.092 31 R CA 0.722 56.536 56.100 -0.478 0.000 0.989 31 R CB 0.025 29.836 30.300 -0.814 0.000 0.876 31 R HN 0.141 nan 8.270 nan 0.000 0.457 32 Y N 0.340 120.656 120.300 0.027 0.000 2.528 32 Y HA 0.339 4.889 4.550 -0.001 0.000 0.335 32 Y C 0.060 175.964 175.900 0.007 0.000 1.093 32 Y CA -1.523 56.578 58.100 0.001 0.000 1.134 32 Y CB 1.187 39.636 38.460 -0.018 0.000 1.253 32 Y HN -0.008 nan 8.280 nan 0.000 0.478 33 E N -0.068 120.213 120.200 0.135 0.000 2.413 33 E HA 0.816 5.166 4.350 -0.001 0.000 0.277 33 E C -0.782 175.635 176.600 -0.305 0.000 0.958 33 E CA -1.215 55.205 56.400 0.033 0.000 0.779 33 E CB 2.552 32.361 29.700 0.182 0.000 1.278 33 E HN 0.951 nan 8.360 nan 0.000 0.456 34 G N 0.253 108.548 108.800 -0.841 0.000 2.359 34 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.314 34 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.314 34 G C -0.646 173.372 174.900 -1.471 0.000 1.364 34 G CA -0.331 43.783 45.100 -1.643 0.000 0.978 34 G HN 0.609 nan 8.290 nan 0.000 0.615 35 Y N -0.069 119.282 120.300 -1.582 0.000 2.114 35 Y HA -0.148 4.402 4.550 -0.001 0.000 0.282 35 Y C 2.907 178.677 175.900 -0.217 0.000 1.165 35 Y CA 3.086 60.803 58.100 -0.639 0.000 1.148 35 Y CB -0.389 37.992 38.460 -0.132 0.000 0.972 35 Y HN 0.535 nan 8.280 nan 0.000 0.504 36 C N -1.047 118.299 119.300 0.077 0.000 2.468 36 C HA -0.032 4.427 4.460 -0.001 0.000 0.277 36 C C 2.751 177.677 174.990 -0.106 0.000 1.400 36 C CA 0.729 59.758 59.018 0.019 0.000 1.770 36 C CB -1.120 26.677 27.740 0.095 0.000 1.905 36 C HN 0.500 nan 8.230 nan 0.000 0.519 37 V N 1.064 120.901 119.914 -0.129 0.000 2.379 37 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 37 V C 2.072 178.152 176.094 -0.024 0.000 1.044 37 V CA 2.077 64.350 62.300 -0.044 0.000 1.036 37 V CB -0.562 31.249 31.823 -0.019 0.000 0.664 37 V HN 0.431 nan 8.190 nan 0.000 0.453 38 D N -0.056 120.308 120.400 -0.059 0.000 2.117 38 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 38 D C 1.929 178.160 176.300 -0.116 0.000 0.982 38 D CA 0.965 54.959 54.000 -0.011 0.000 0.828 38 D CB -0.311 40.543 40.800 0.090 0.000 0.967 38 D HN 0.302 nan 8.370 nan 0.000 0.464 39 L N 0.954 122.029 121.223 -0.246 0.000 2.046 39 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 39 L C 2.070 178.798 176.870 -0.235 0.000 1.077 39 L CA 1.707 56.367 54.840 -0.299 0.000 0.747 39 L CB -0.825 40.971 42.059 -0.439 0.000 0.896 39 L HN -0.019 nan 8.230 nan 0.000 0.432 40 A N -0.558 122.130 122.820 -0.218 0.000 1.902 40 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 40 A C 2.464 179.804 177.584 -0.406 0.000 1.181 40 A CA 1.885 53.731 52.037 -0.319 0.000 0.623 40 A CB -1.176 17.658 19.000 -0.278 0.000 0.818 40 A HN 0.573 nan 8.150 nan 0.000 0.443 41 A N -0.418 122.309 122.820 -0.155 0.000 1.877 41 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 41 A C 1.970 179.498 177.584 -0.095 0.000 1.186 41 A CA 1.713 53.734 52.037 -0.026 0.000 0.620 41 A CB -0.460 18.591 19.000 0.085 0.000 0.822 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 E N -0.096 120.057 120.200 -0.079 0.000 2.077 42 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 42 E C 2.078 178.680 176.600 0.004 0.000 0.989 42 E CA 0.975 57.374 56.400 -0.002 0.000 0.800 42 E CB -0.366 29.332 29.700 -0.004 0.000 0.746 42 E HN 0.562 nan 8.360 nan 0.000 0.452 43 I N 1.072 121.563 120.570 -0.132 0.000 2.179 43 I HA -0.204 3.966 4.170 -0.001 0.000 0.242 43 I C 2.471 178.373 176.117 -0.359 0.000 1.088 43 I CA 1.045 62.253 61.300 -0.152 0.000 1.357 43 I CB -1.409 36.513 38.000 -0.129 0.000 1.051 43 I HN -0.050 nan 8.210 nan 0.000 0.409 44 A N 0.700 123.128 122.820 -0.653 0.000 1.908 44 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 44 A C 2.419 179.605 177.584 -0.663 0.000 1.181 44 A CA 1.727 53.019 52.037 -1.243 0.000 0.627 44 A CB -0.515 17.965 19.000 -0.867 0.000 0.818 44 A HN 0.236 nan 8.150 nan 0.000 0.445 45 K N -0.385 119.819 120.400 -0.328 0.000 2.002 45 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 45 K C 1.886 178.337 176.600 -0.249 0.000 1.048 45 K CA 1.923 58.068 56.287 -0.236 0.000 0.930 45 K CB -0.696 31.686 32.500 -0.197 0.000 0.714 45 K HN 0.693 nan 8.250 nan 0.000 0.438 46 H N -0.802 118.164 119.070 -0.173 0.000 2.456 46 H HA -0.077 4.478 4.556 -0.001 0.000 0.296 46 H C 1.994 177.260 175.328 -0.103 0.000 1.079 46 H CA 1.407 57.387 56.048 -0.113 0.000 1.322 46 H CB 0.143 29.852 29.762 -0.087 0.000 1.388 46 H HN 0.269 nan 8.280 nan 0.000 0.538 47 C N -0.449 118.807 119.300 -0.072 0.000 2.780 47 C HA 0.276 4.736 4.460 -0.001 0.000 0.267 47 C C 1.494 176.480 174.990 -0.006 0.000 1.266 47 C CA 0.489 59.504 59.018 -0.005 0.000 1.709 47 C CB -0.323 27.483 27.740 0.109 0.000 1.975 47 C HN 0.766 nan 8.230 nan 0.000 0.582 48 G N 2.040 110.759 108.800 -0.135 0.000 2.324 48 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.292 48 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.292 48 G C -0.427 174.513 174.900 0.068 0.000 1.079 48 G CA 0.510 45.578 45.100 -0.053 0.000 1.026 48 G HN 0.806 nan 8.290 nan 0.000 0.506 49 F N -1.894 118.087 119.950 0.053 0.000 2.613 49 F HA 0.877 5.404 4.527 -0.001 0.000 0.310 49 F C -0.371 175.516 175.800 0.144 0.000 1.085 49 F CA -2.227 55.816 58.000 0.073 0.000 0.945 49 F CB 0.945 39.979 39.000 0.056 0.000 1.298 49 F HN 0.099 nan 8.300 nan 0.000 0.455 50 K N 1.584 122.261 120.400 0.462 0.000 2.118 50 K HA 0.665 4.985 4.320 -0.001 0.000 0.267 50 K C -1.321 175.573 176.600 0.490 0.000 0.991 50 K CA -0.489 56.005 56.287 0.344 0.000 0.916 50 K CB 1.377 33.961 32.500 0.141 0.000 1.041 50 K HN 0.824 nan 8.250 nan 0.000 0.455 51 Y N -1.569 118.867 120.300 0.226 0.000 2.615 51 Y HA 0.777 5.327 4.550 -0.001 0.000 0.341 51 Y C -0.815 175.145 175.900 0.101 0.000 1.089 51 Y CA -1.857 56.351 58.100 0.180 0.000 1.049 51 Y CB 1.508 40.148 38.460 0.300 0.000 1.296 51 Y HN 0.439 nan 8.280 nan 0.000 0.470 52 K N 2.259 122.729 120.400 0.116 0.000 2.502 52 K HA 0.527 4.846 4.320 -0.001 0.000 0.254 52 K C -1.965 174.711 176.600 0.126 0.000 0.947 52 K CA -0.553 55.757 56.287 0.038 0.000 0.834 52 K CB 0.903 33.418 32.500 0.026 0.000 1.112 52 K HN 0.876 nan 8.250 nan 0.000 0.427 53 L N 4.013 125.320 121.223 0.140 0.000 2.360 53 L HA 0.379 4.719 4.340 -0.001 0.000 0.276 53 L C 0.083 176.971 176.870 0.030 0.000 1.121 53 L CA -0.298 54.603 54.840 0.101 0.000 0.845 53 L CB 1.040 43.154 42.059 0.093 0.000 1.143 53 L HN 0.836 nan 8.230 nan 0.000 0.452 54 T N 1.292 115.824 114.554 -0.036 0.000 2.881 54 T HA 0.480 4.829 4.350 -0.001 0.000 0.291 54 T C -0.282 174.353 174.700 -0.109 0.000 0.990 54 T CA -0.877 61.198 62.100 -0.040 0.000 0.976 54 T CB 1.169 70.032 68.868 -0.008 0.000 0.970 54 T HN 0.156 nan 8.240 nan 0.000 0.438 55 I N 3.837 124.329 120.570 -0.130 0.000 2.598 55 I HA 0.086 4.255 4.170 -0.001 0.000 0.284 55 I C 1.289 177.351 176.117 -0.091 0.000 1.140 55 I CA -0.639 60.572 61.300 -0.149 0.000 1.420 55 I CB 0.611 38.538 38.000 -0.121 0.000 1.387 55 I HN 0.650 nan 8.210 nan 0.000 0.553 56 V N 8.063 127.911 119.914 -0.109 0.000 2.584 56 V HA 0.030 4.150 4.120 -0.001 0.000 0.303 56 V C 1.669 177.733 176.094 -0.050 0.000 1.035 56 V CA 0.920 63.173 62.300 -0.078 0.000 1.172 56 V CB 0.832 32.593 31.823 -0.104 0.000 0.896 56 V HN 1.043 nan 8.190 nan 0.000 0.486 57 G N 5.341 114.127 108.800 -0.024 0.000 2.553 57 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.218 57 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.218 57 G C 0.902 175.799 174.900 -0.007 0.000 1.195 57 G CA 1.078 46.172 45.100 -0.010 0.000 0.779 57 G HN 1.051 nan 8.290 nan 0.000 0.577 58 D N -0.191 120.208 120.400 -0.001 0.000 2.349 58 D HA 0.218 4.857 4.640 -0.001 0.000 0.224 58 D C 1.736 178.038 176.300 0.002 0.000 1.029 58 D CA 0.715 54.720 54.000 0.008 0.000 0.879 58 D CB -0.780 40.035 40.800 0.024 0.000 0.906 58 D HN 0.661 nan 8.370 nan 0.000 0.528 59 G N 0.176 108.962 108.800 -0.025 0.000 2.203 59 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.263 59 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.263 59 G C 0.060 174.936 174.900 -0.040 0.000 1.012 59 G CA 0.586 45.659 45.100 -0.045 0.000 0.749 59 G HN 0.507 nan 8.290 nan 0.000 0.512 60 K N -1.691 118.694 120.400 -0.025 0.000 2.221 60 K HA 0.607 4.926 4.320 -0.001 0.000 0.243 60 K C 0.681 177.269 176.600 -0.020 0.000 0.968 60 K CA -1.075 55.236 56.287 0.041 0.000 0.846 60 K CB 1.109 33.666 32.500 0.095 0.000 1.141 60 K HN 0.001 nan 8.250 nan 0.000 0.434 61 Y N 0.481 120.809 120.300 0.046 0.000 2.153 61 Y HA 0.072 4.621 4.550 -0.001 0.000 0.289 61 Y C 1.141 177.091 175.900 0.083 0.000 1.119 61 Y CA 1.180 59.304 58.100 0.041 0.000 1.116 61 Y CB 0.454 38.936 38.460 0.037 0.000 1.004 61 Y HN 0.770 nan 8.280 nan 0.000 0.501 62 G N -0.909 108.068 108.800 0.294 0.000 2.088 62 G HA2 0.504 4.464 3.960 -0.001 0.000 0.222 62 G HA3 0.504 4.464 3.960 -0.001 0.000 0.222 62 G C -1.824 173.295 174.900 0.366 0.000 1.690 62 G CA -0.387 44.899 45.100 0.311 0.000 0.923 62 G HN 0.423 nan 8.290 nan 0.000 0.730 63 A N 2.317 125.330 122.820 0.321 0.000 2.572 63 A HA 0.917 5.236 4.320 -0.001 0.000 0.295 63 A C -0.326 177.153 177.584 -0.175 0.000 1.072 63 A CA -0.810 51.292 52.037 0.107 0.000 0.691 63 A CB 1.803 20.822 19.000 0.032 0.000 1.291 63 A HN 1.105 nan 8.150 nan 0.000 0.404 64 R N 1.784 121.864 120.500 -0.701 0.000 2.207 64 R HA 0.207 4.547 4.340 -0.001 0.000 0.334 64 R C -0.980 175.050 176.300 -0.450 0.000 1.013 64 R CA -0.455 55.053 56.100 -0.986 0.000 0.858 64 R CB 0.597 29.919 30.300 -1.629 0.000 1.094 64 R HN 0.807 nan 8.270 nan 0.000 0.457 65 D N 3.915 124.147 120.400 -0.280 0.000 2.389 65 D HA 0.010 4.649 4.640 -0.001 0.000 0.263 65 D C -0.583 175.624 176.300 -0.154 0.000 1.255 65 D CA 0.190 54.095 54.000 -0.157 0.000 0.914 65 D CB 0.824 41.571 40.800 -0.089 0.000 1.116 65 D HN 0.619 nan 8.370 nan 0.000 0.502 66 A N 3.369 126.113 122.820 -0.126 0.000 2.477 66 A HA 0.469 4.788 4.320 -0.001 0.000 0.246 66 A C 1.158 178.703 177.584 -0.065 0.000 1.078 66 A CA 0.996 52.974 52.037 -0.097 0.000 0.770 66 A CB 0.033 18.990 19.000 -0.071 0.000 1.011 66 A HN 0.928 nan 8.150 nan 0.000 0.494 67 D N -0.069 120.298 120.400 -0.054 0.000 2.732 67 D HA -0.245 4.395 4.640 -0.001 0.000 0.245 67 D C 1.418 177.699 176.300 -0.032 0.000 0.855 67 D CA 1.816 55.795 54.000 -0.035 0.000 1.838 67 D CB -2.163 nan 40.800 nan 0.000 1.321 67 D HN 1.844 nan 8.370 nan 0.000 0.656 68 T N -2.954 111.577 114.554 -0.039 0.000 3.065 68 T HA 0.447 4.797 4.350 -0.001 0.000 0.252 68 T C 2.067 176.751 174.700 -0.027 0.000 1.099 68 T CA 2.643 64.727 62.100 -0.028 0.000 1.063 68 T CB 0.530 69.383 68.868 -0.026 0.000 0.948 68 T HN 2.304 nan 8.240 nan 0.000 0.506 69 K N 0.488 120.848 120.400 -0.067 0.000 3.088 69 K HA -0.153 4.167 4.320 -0.001 0.000 0.273 69 K C 0.198 176.762 176.600 -0.060 0.000 1.111 69 K CA 1.510 57.741 56.287 -0.094 0.000 0.803 69 K CB -2.970 nan 32.500 nan 0.000 1.226 69 K HN 0.807 nan 8.250 nan 0.000 0.485 70 I N -0.295 120.251 120.570 -0.039 0.000 2.353 70 I HA 0.507 4.677 4.170 -0.001 0.000 0.293 70 I C 0.641 176.807 176.117 0.083 0.000 0.992 70 I CA -1.037 60.326 61.300 0.105 0.000 1.268 70 I CB 1.153 39.188 38.000 0.057 0.000 1.387 70 I HN 0.365 nan 8.210 nan 0.000 0.478 71 W N 6.185 127.633 121.300 0.247 0.000 2.315 71 W HA 0.238 4.898 4.660 -0.001 0.000 0.316 71 W C 0.429 177.067 176.519 0.199 0.000 1.211 71 W CA -0.146 57.300 57.345 0.169 0.000 1.201 71 W CB 0.639 30.147 29.460 0.080 0.000 1.184 71 W HN 0.513 nan 8.180 nan 0.000 0.544 72 N N 1.274 120.185 118.700 0.353 0.000 2.879 72 N HA 0.780 5.519 4.740 -0.001 0.000 0.329 72 N C 0.637 176.277 175.510 0.216 0.000 1.337 72 N CA 0.015 53.204 53.050 0.233 0.000 0.844 72 N CB -0.308 38.260 38.487 0.136 0.000 1.236 72 N HN 0.679 nan 8.380 nan 0.000 0.601 73 G N -0.619 108.261 108.800 0.133 0.000 2.601 73 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.261 73 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.261 73 G C 0.658 175.588 174.900 0.051 0.000 1.289 73 G CA 0.635 45.786 45.100 0.084 0.000 0.920 73 G HN 0.659 nan 8.290 nan 0.000 0.571 74 M N -0.618 118.980 119.600 -0.002 0.000 2.175 74 M HA -0.072 4.407 4.480 -0.001 0.000 0.264 74 M C 2.784 179.058 176.300 -0.045 0.000 1.063 74 M CA 1.803 57.077 55.300 -0.044 0.000 1.119 74 M CB -0.477 32.070 32.600 -0.088 0.000 1.377 74 M HN 0.353 nan 8.290 nan 0.000 0.415 75 V N 0.355 120.261 119.914 -0.014 0.000 2.407 75 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 75 V C 2.567 178.572 176.094 -0.149 0.000 1.055 75 V CA 2.196 64.418 62.300 -0.129 0.000 1.049 75 V CB -1.571 30.188 31.823 -0.108 0.000 0.662 75 V HN 0.627 nan 8.190 nan 0.000 0.455 76 G N -0.397 108.437 108.800 0.057 0.000 2.402 76 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.216 76 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.216 76 G C 1.426 176.393 174.900 0.112 0.000 1.162 76 G CA 0.575 45.775 45.100 0.167 0.000 0.777 76 G HN 0.505 nan 8.290 nan 0.000 0.539 77 E N 0.598 120.833 120.200 0.059 0.000 2.085 77 E HA -0.105 4.244 4.350 -0.001 0.000 0.194 77 E C 2.629 179.204 176.600 -0.043 0.000 0.994 77 E CA 0.665 57.083 56.400 0.030 0.000 0.801 77 E CB -0.331 29.362 29.700 -0.012 0.000 0.743 77 E HN 0.459 nan 8.360 nan 0.000 0.453 78 L N 0.344 121.490 121.223 -0.128 0.000 2.044 78 L HA -0.113 4.226 4.340 -0.001 0.000 0.205 78 L C 2.629 179.349 176.870 -0.250 0.000 1.075 78 L CA 0.621 55.347 54.840 -0.189 0.000 0.747 78 L CB -0.582 41.328 42.059 -0.247 0.000 0.903 78 L HN -0.037 nan 8.230 nan 0.000 0.435 79 V N -0.867 118.814 119.914 -0.388 0.000 2.392 79 V HA -0.298 3.821 4.120 -0.001 0.000 0.249 79 V C 1.733 177.479 176.094 -0.580 0.000 1.059 79 V CA 1.801 63.751 62.300 -0.584 0.000 1.051 79 V CB -0.685 30.604 31.823 -0.890 0.000 0.658 79 V HN 0.379 nan 8.190 nan 0.000 0.455 80 Y N 0.087 120.360 120.300 -0.045 0.000 2.493 80 Y HA 0.489 5.039 4.550 -0.001 0.000 0.275 80 Y C 1.788 177.669 175.900 -0.032 0.000 1.183 80 Y CA -0.047 58.041 58.100 -0.022 0.000 1.258 80 Y CB -0.216 38.246 38.460 0.002 0.000 1.108 80 Y HN 0.288 nan 8.280 nan 0.000 0.521 81 G N 0.345 109.151 108.800 0.011 0.000 2.160 81 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.251 81 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.251 81 G C 1.262 176.167 174.900 0.007 0.000 1.008 81 G CA 0.465 45.561 45.100 -0.006 0.000 0.724 81 G HN 0.236 nan 8.290 nan 0.000 0.514 82 K N -0.416 119.998 120.400 0.024 0.000 2.365 82 K HA 0.494 4.814 4.320 -0.001 0.000 0.197 82 K C 1.214 177.806 176.600 -0.013 0.000 1.042 82 K CA 1.261 57.558 56.287 0.016 0.000 0.987 82 K CB 0.262 32.784 32.500 0.038 0.000 0.779 82 K HN 1.164 nan 8.250 nan 0.000 0.484 83 A N 0.645 123.443 122.820 -0.036 0.000 2.556 83 A HA 0.446 4.766 4.320 -0.001 0.000 0.294 83 A C -0.492 177.041 177.584 -0.084 0.000 1.091 83 A CA -0.664 51.339 52.037 -0.056 0.000 0.704 83 A CB 1.202 20.166 19.000 -0.061 0.000 1.300 83 A HN -0.046 nan 8.150 nan 0.000 0.406 84 D N -0.017 120.323 120.400 -0.100 0.000 2.366 84 D HA 0.218 4.857 4.640 -0.001 0.000 0.205 84 D C 0.073 176.280 176.300 -0.156 0.000 1.022 84 D CA 1.051 54.972 54.000 -0.132 0.000 0.868 84 D CB 0.868 41.573 40.800 -0.158 0.000 0.953 84 D HN 0.472 nan 8.370 nan 0.000 0.514 85 I N -0.288 120.198 120.570 -0.141 0.000 2.882 85 I HA 0.415 4.584 4.170 -0.001 0.000 0.298 85 I C -2.079 173.975 176.117 -0.105 0.000 1.462 85 I CA -0.808 60.411 61.300 -0.135 0.000 1.000 85 I CB 2.144 40.053 38.000 -0.152 0.000 1.340 85 I HN -0.204 nan 8.210 nan 0.000 0.462 86 A N 7.731 130.494 122.820 -0.096 0.000 2.304 86 A HA 0.777 5.096 4.320 -0.001 0.000 0.314 86 A C -1.043 176.525 177.584 -0.027 0.000 1.187 86 A CA -0.395 51.598 52.037 -0.072 0.000 0.810 86 A CB 0.612 19.562 19.000 -0.084 0.000 1.183 86 A HN 0.550 nan 8.150 nan 0.000 0.487 87 I N 2.734 123.280 120.570 -0.042 0.000 2.502 87 I HA 0.587 4.757 4.170 -0.001 0.000 0.276 87 I C 0.260 176.354 176.117 -0.038 0.000 1.057 87 I CA 0.122 61.397 61.300 -0.040 0.000 1.163 87 I CB 1.007 38.951 38.000 -0.093 0.000 1.288 87 I HN 0.795 nan 8.210 nan 0.000 0.479 88 A N 7.406 130.243 122.820 0.029 0.000 2.511 88 A HA 0.703 5.023 4.320 -0.001 0.000 0.293 88 A C -2.801 174.759 177.584 -0.040 0.000 1.098 88 A CA -0.862 51.152 52.037 -0.039 0.000 0.643 88 A CB 1.202 20.114 19.000 -0.146 0.000 1.302 88 A HN 0.301 nan 8.150 nan 0.000 0.446 89 P HA 0.292 nan 4.420 nan 0.000 0.230 89 P C -0.871 175.977 177.300 -0.752 0.000 1.791 89 P CA 0.170 62.558 63.100 -1.186 0.000 1.020 89 P CB -0.367 30.259 31.700 -1.790 0.000 1.977 90 L N 2.301 123.401 121.223 -0.205 0.000 2.260 90 L HA 0.302 4.642 4.340 -0.001 0.000 0.289 90 L C 0.157 177.128 176.870 0.168 0.000 1.057 90 L CA 0.134 55.049 54.840 0.125 0.000 0.811 90 L CB 0.703 42.923 42.059 0.268 0.000 1.184 90 L HN -0.017 nan 8.230 nan 0.000 0.429 91 T N 6.353 120.992 114.554 0.142 0.000 2.888 91 T HA 0.286 4.636 4.350 -0.001 0.000 0.301 91 T C 0.555 175.103 174.700 -0.252 0.000 1.001 91 T CA 0.072 62.198 62.100 0.045 0.000 1.147 91 T CB -0.027 68.846 68.868 0.009 0.000 0.931 91 T HN 0.390 nan 8.240 nan 0.000 0.541 92 I N 4.522 124.765 120.570 -0.546 0.000 2.436 92 I HA 0.214 4.383 4.170 -0.001 0.000 0.289 92 I C 1.112 176.945 176.117 -0.473 0.000 1.083 92 I CA -0.018 60.657 61.300 -1.041 0.000 1.372 92 I CB 0.125 37.629 38.000 -0.827 0.000 1.408 92 I HN 0.718 nan 8.210 nan 0.000 0.516 93 T N 2.837 117.209 114.554 -0.304 0.000 2.883 93 T HA 0.321 4.671 4.350 -0.001 0.000 0.296 93 T C 0.451 175.159 174.700 0.013 0.000 1.117 93 T CA -0.886 61.165 62.100 -0.082 0.000 1.006 93 T CB 1.802 70.675 68.868 0.009 0.000 1.191 93 T HN 0.339 nan 8.240 nan 0.000 0.508 94 L N 2.567 123.804 121.223 0.023 0.000 1.989 94 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 94 L C 2.726 179.657 176.870 0.103 0.000 1.071 94 L CA 2.656 57.526 54.840 0.050 0.000 0.749 94 L CB -1.032 41.044 42.059 0.028 0.000 0.890 94 L HN 0.802 nan 8.230 nan 0.000 0.431 95 V N -2.511 117.485 119.914 0.138 0.000 2.594 95 V HA -0.220 3.899 4.120 -0.001 0.000 0.253 95 V C 2.539 178.815 176.094 0.302 0.000 1.069 95 V CA 1.878 64.320 62.300 0.236 0.000 1.082 95 V CB -1.057 30.927 31.823 0.269 0.000 0.680 95 V HN 0.476 nan 8.190 nan 0.000 0.469 96 R N 0.390 121.028 120.500 0.230 0.000 2.080 96 R HA -0.002 4.337 4.340 -0.001 0.000 0.222 96 R C 2.416 178.759 176.300 0.072 0.000 1.107 96 R CA 1.314 57.465 56.100 0.084 0.000 0.980 96 R CB -0.305 30.164 30.300 0.281 0.000 0.879 96 R HN 0.615 nan 8.270 nan 0.000 0.439 97 E N 1.256 121.591 120.200 0.224 0.000 2.333 97 E HA -0.182 4.167 4.350 -0.001 0.000 0.198 97 E C 1.158 177.788 176.600 0.052 0.000 1.007 97 E CA 1.079 57.594 56.400 0.190 0.000 0.845 97 E CB 0.172 29.990 29.700 0.196 0.000 0.766 97 E HN 0.310 nan 8.360 nan 0.000 0.507 98 E N -0.903 119.323 120.200 0.043 0.000 2.358 98 E HA -0.085 4.265 4.350 -0.001 0.000 0.195 98 E C 1.561 178.142 176.600 -0.031 0.000 1.010 98 E CA 1.021 57.437 56.400 0.026 0.000 0.856 98 E CB 0.538 30.284 29.700 0.076 0.000 0.795 98 E HN 0.358 nan 8.360 nan 0.000 0.504 99 V N -1.868 117.969 119.914 -0.128 0.000 3.548 99 V HA 0.303 4.422 4.120 -0.001 0.000 0.279 99 V C 0.551 176.454 176.094 -0.317 0.000 1.446 99 V CA -0.398 61.758 62.300 -0.240 0.000 1.023 99 V CB -0.208 31.373 31.823 -0.403 0.000 0.820 99 V HN 0.109 nan 8.190 nan 0.000 0.438 100 I N -2.934 117.444 120.570 -0.319 0.000 3.191 100 I HA 0.748 4.917 4.170 -0.001 0.000 0.313 100 I C -1.663 174.263 176.117 -0.318 0.000 1.193 100 I CA -0.790 60.290 61.300 -0.367 0.000 0.968 100 I CB 2.286 39.969 38.000 -0.528 0.000 1.262 100 I HN -0.188 nan 8.210 nan 0.000 0.456 101 D N 1.655 121.860 120.400 -0.325 0.000 2.217 101 D HA 0.595 5.235 4.640 -0.001 0.000 0.248 101 D C -1.376 174.730 176.300 -0.324 0.000 1.008 101 D CA 0.230 54.106 54.000 -0.207 0.000 0.914 101 D CB 2.088 42.819 40.800 -0.115 0.000 1.182 101 D HN 0.306 nan 8.370 nan 0.000 0.451 102 F N 0.277 120.212 119.950 -0.025 0.000 2.551 102 F HA 0.242 4.769 4.527 -0.001 0.000 0.316 102 F C 0.949 176.759 175.800 0.017 0.000 1.089 102 F CA -0.775 57.225 58.000 0.001 0.000 0.915 102 F CB 1.659 40.658 39.000 -0.001 0.000 1.186 102 F HN 0.153 nan 8.300 nan 0.000 0.456 103 S N 2.100 117.959 115.700 0.264 0.000 2.661 103 S HA 0.467 4.936 4.470 -0.001 0.000 0.265 103 S C -0.086 174.612 174.600 0.164 0.000 1.225 103 S CA -0.995 57.309 58.200 0.173 0.000 0.986 103 S CB 0.652 63.954 63.200 0.169 0.000 1.008 103 S HN 0.383 nan 8.310 nan 0.000 0.565 104 K N 1.232 121.699 120.400 0.112 0.000 2.276 104 K HA 0.309 4.628 4.320 -0.001 0.000 0.259 104 K C -2.557 174.097 176.600 0.089 0.000 1.001 104 K CA -1.812 54.517 56.287 0.071 0.000 0.927 104 K CB -0.622 31.908 32.500 0.050 0.000 0.969 104 K HN 0.444 nan 8.250 nan 0.000 0.490 105 P HA -0.059 nan 4.420 nan 0.000 0.264 105 P C 0.089 177.421 177.300 0.053 0.000 1.183 105 P CA 0.303 63.374 63.100 -0.048 0.000 0.763 105 P CB 0.080 31.704 31.700 -0.128 0.000 0.807 106 F N 1.575 121.580 119.950 0.091 0.000 2.704 106 F HA 0.542 5.068 4.527 -0.001 0.000 0.304 106 F C 0.227 176.107 175.800 0.133 0.000 1.094 106 F CA -0.270 57.806 58.000 0.127 0.000 1.275 106 F CB 0.220 39.332 39.000 0.188 0.000 1.073 106 F HN 0.124 nan 8.300 nan 0.000 0.586 107 M N 0.570 119.997 119.600 -0.289 0.000 2.414 107 M HA 0.491 4.971 4.480 -0.001 0.000 0.287 107 M C -1.604 174.441 176.300 -0.425 0.000 1.181 107 M CA -0.294 54.852 55.300 -0.257 0.000 0.933 107 M CB 2.163 34.641 32.600 -0.203 0.000 1.732 107 M HN -0.094 nan 8.290 nan 0.000 0.486 108 S N 4.830 120.329 115.700 -0.335 0.000 2.549 108 S HA 0.914 5.383 4.470 -0.001 0.000 0.297 108 S C -1.069 173.295 174.600 -0.393 0.000 1.115 108 S CA -0.805 57.187 58.200 -0.346 0.000 1.059 108 S CB 1.616 64.686 63.200 -0.217 0.000 1.046 108 S HN 0.597 nan 8.310 nan 0.000 0.506 109 L N -0.805 120.176 121.223 -0.404 0.000 2.933 109 L HA 1.027 5.366 4.340 -0.001 0.000 0.271 109 L C -0.590 176.110 176.870 -0.283 0.000 1.071 109 L CA -0.722 53.910 54.840 -0.346 0.000 0.938 109 L CB 0.953 42.735 42.059 -0.462 0.000 1.534 109 L HN 0.807 nan 8.230 nan 0.000 0.396 110 G N 0.042 108.703 108.800 -0.232 0.000 2.703 110 G HA2 0.580 4.539 3.960 -0.001 0.000 0.294 110 G HA3 0.580 4.539 3.960 -0.001 0.000 0.294 110 G C -1.197 173.562 174.900 -0.235 0.000 1.451 110 G CA -0.792 44.163 45.100 -0.242 0.000 0.869 110 G HN 0.679 nan 8.290 nan 0.000 0.516 111 I N 1.525 121.893 120.570 -0.338 0.000 2.752 111 I HA 0.311 4.481 4.170 -0.001 0.000 0.287 111 I C 0.994 176.992 176.117 -0.198 0.000 1.188 111 I CA 0.546 61.657 61.300 -0.316 0.000 1.427 111 I CB 1.037 38.702 38.000 -0.557 0.000 1.365 111 I HN 0.647 nan 8.210 nan 0.000 0.585 112 S N 5.937 121.567 115.700 -0.118 0.000 2.720 112 S HA 0.712 5.181 4.470 -0.001 0.000 0.287 112 S C -0.821 173.756 174.600 -0.039 0.000 1.168 112 S CA -0.981 57.183 58.200 -0.059 0.000 0.832 112 S CB 1.703 64.887 63.200 -0.027 0.000 1.166 112 S HN 0.398 nan 8.310 nan 0.000 0.493 113 I N 1.449 122.011 120.570 -0.014 0.000 2.406 113 I HA 0.430 4.600 4.170 -0.001 0.000 0.290 113 I C -0.444 175.685 176.117 0.019 0.000 0.999 113 I CA -0.508 60.784 61.300 -0.013 0.000 1.124 113 I CB 1.791 39.778 38.000 -0.022 0.000 1.289 113 I HN 0.662 nan 8.210 nan 0.000 0.441 114 M N 8.604 128.231 119.600 0.047 0.000 2.205 114 M HA 0.647 5.126 4.480 -0.001 0.000 0.344 114 M C -1.210 175.140 176.300 0.084 0.000 1.085 114 M CA -0.513 54.845 55.300 0.097 0.000 1.001 114 M CB 1.427 34.139 32.600 0.187 0.000 1.626 114 M HN 0.651 nan 8.290 nan 0.000 0.442 115 I N 1.142 121.752 120.570 0.066 0.000 2.892 115 I HA 0.658 4.827 4.170 -0.001 0.000 0.306 115 I C -1.085 175.070 176.117 0.064 0.000 1.078 115 I CA -1.182 60.150 61.300 0.054 0.000 1.032 115 I CB 1.859 39.874 38.000 0.026 0.000 1.229 115 I HN 0.636 nan 8.210 nan 0.000 0.435 116 K N 3.141 123.580 120.400 0.064 0.000 2.298 116 K HA 0.260 4.579 4.320 -0.001 0.000 0.280 116 K C -0.476 176.149 176.600 0.042 0.000 1.032 116 K CA -0.051 56.271 56.287 0.059 0.000 0.958 116 K CB 0.713 33.250 32.500 0.063 0.000 0.978 116 K HN 0.583 nan 8.250 nan 0.000 0.472 117 K N 2.401 122.823 120.400 0.037 0.000 2.524 117 K HA 0.039 4.359 4.320 -0.001 0.000 0.279 117 K C 0.786 177.401 176.600 0.025 0.000 0.993 117 K CA 1.245 57.549 56.287 0.029 0.000 1.030 117 K CB 0.145 32.660 32.500 0.026 0.000 0.891 117 K HN 0.933 nan 8.250 nan 0.000 0.488 118 G N 2.081 110.893 108.800 0.020 0.000 2.217 118 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.246 118 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.246 118 G C 0.258 175.167 174.900 0.015 0.000 0.990 118 G CA 0.097 45.207 45.100 0.016 0.000 0.627 118 G HN 0.589 nan 8.290 nan 0.000 0.522 119 T N 3.942 118.507 114.554 0.018 0.000 2.902 119 T HA 0.426 4.775 4.350 -0.001 0.000 0.301 119 T C -1.331 173.372 174.700 0.005 0.000 1.012 119 T CA 0.404 62.512 62.100 0.014 0.000 1.151 119 T CB 1.485 70.363 68.868 0.017 0.000 0.946 119 T HN 0.238 nan 8.240 nan 0.000 0.542 120 P HA 0.267 nan 4.420 nan 0.000 0.225 120 P C -0.901 176.389 177.300 -0.017 0.000 1.768 120 P CA -0.005 63.091 63.100 -0.006 0.000 0.943 120 P CB -0.271 31.426 31.700 -0.005 0.000 1.936 121 I N 1.662 122.221 120.570 -0.019 0.000 2.607 121 I HA 0.158 4.328 4.170 -0.001 0.000 0.290 121 I C 0.883 176.985 176.117 -0.025 0.000 1.129 121 I CA -0.660 60.619 61.300 -0.034 0.000 1.042 121 I CB 2.451 40.418 38.000 -0.056 0.000 1.242 121 I HN 0.134 nan 8.210 nan 0.000 0.421 122 E N 3.273 123.459 120.200 -0.024 0.000 2.676 122 E HA 0.296 4.645 4.350 -0.001 0.000 0.222 122 E C -0.138 176.455 176.600 -0.011 0.000 0.968 122 E CA -0.253 56.139 56.400 -0.014 0.000 1.090 122 E CB 0.890 30.585 29.700 -0.008 0.000 1.066 122 E HN 0.519 nan 8.360 nan 0.000 0.496 123 S N -1.177 114.510 115.700 -0.021 0.000 2.615 123 S HA 0.591 5.060 4.470 -0.001 0.000 0.268 123 S C 0.637 175.227 174.600 -0.017 0.000 1.146 123 S CA -0.427 57.770 58.200 -0.005 0.000 0.818 123 S CB 0.917 64.119 63.200 0.003 0.000 1.111 123 S HN 0.096 nan 8.310 nan 0.000 0.465 124 A N 0.647 123.492 122.820 0.041 0.000 1.930 124 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 124 A C 1.912 179.506 177.584 0.016 0.000 1.175 124 A CA 1.825 53.904 52.037 0.070 0.000 0.627 124 A CB -1.152 18.034 19.000 0.310 0.000 0.815 124 A HN 0.945 nan 8.150 nan 0.000 0.443 125 E N -0.143 120.066 120.200 0.015 0.000 2.085 125 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 125 E C 1.308 177.884 176.600 -0.040 0.000 0.994 125 E CA 1.406 57.797 56.400 -0.015 0.000 0.801 125 E CB -0.118 29.569 29.700 -0.022 0.000 0.743 125 E HN 0.531 nan 8.360 nan 0.000 0.453 126 D N 0.443 120.813 120.400 -0.051 0.000 2.104 126 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 126 D C 2.066 178.301 176.300 -0.109 0.000 0.994 126 D CA 0.899 54.860 54.000 -0.065 0.000 0.830 126 D CB -0.283 40.482 40.800 -0.059 0.000 0.959 126 D HN 0.236 nan 8.370 nan 0.000 0.452 127 L N 0.824 121.932 121.223 -0.190 0.000 2.046 127 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 127 L C 2.509 179.217 176.870 -0.270 0.000 1.077 127 L CA 1.482 56.095 54.840 -0.378 0.000 0.747 127 L CB -0.567 41.022 42.059 -0.783 0.000 0.896 127 L HN 0.095 nan 8.230 nan 0.000 0.432 128 S N -0.540 115.076 115.700 -0.140 0.000 2.447 128 S HA -0.163 4.306 4.470 -0.001 0.000 0.233 128 S C 1.688 176.290 174.600 0.003 0.000 1.006 128 S CA 0.804 59.011 58.200 0.012 0.000 0.957 128 S CB -0.261 62.977 63.200 0.063 0.000 0.773 128 S HN 0.417 nan 8.310 nan 0.000 0.507 129 K N 0.862 121.244 120.400 -0.029 0.000 2.404 129 K HA 0.158 4.478 4.320 -0.001 0.000 0.194 129 K C 0.274 176.854 176.600 -0.033 0.000 1.023 129 K CA -0.007 56.266 56.287 -0.023 0.000 1.094 129 K CB 0.211 32.697 32.500 -0.023 0.000 0.841 129 K HN 0.680 nan 8.250 nan 0.000 0.523 130 Q N -1.209 118.562 119.800 -0.048 0.000 2.528 130 Q HA 0.285 4.625 4.340 -0.001 0.000 0.289 130 Q C 0.281 176.229 176.000 -0.087 0.000 1.091 130 Q CA -0.848 54.924 55.803 -0.052 0.000 0.797 130 Q CB 1.300 30.012 28.738 -0.043 0.000 1.466 130 Q HN -0.025 nan 8.270 nan 0.000 0.436 131 T N -4.142 110.363 114.554 -0.082 0.000 3.087 131 T HA 0.174 4.524 4.350 -0.001 0.000 0.283 131 T C 0.917 175.581 174.700 -0.059 0.000 0.956 131 T CA 0.397 62.423 62.100 -0.124 0.000 0.894 131 T CB 0.166 68.980 68.868 -0.091 0.000 1.160 131 T HN 0.519 nan 8.240 nan 0.000 0.532 132 E N 2.101 122.285 120.200 -0.027 0.000 2.072 132 E HA 0.124 4.474 4.350 -0.001 0.000 0.191 132 E C 0.282 176.896 176.600 0.023 0.000 0.985 132 E CA 0.743 57.143 56.400 0.000 0.000 0.801 132 E CB -0.284 29.417 29.700 0.001 0.000 0.750 132 E HN 0.712 nan 8.360 nan 0.000 0.452 133 I N 1.566 122.152 120.570 0.027 0.000 2.297 133 I HA 0.335 4.505 4.170 -0.001 0.000 0.291 133 I C 0.049 176.242 176.117 0.126 0.000 1.033 133 I CA -0.820 60.519 61.300 0.066 0.000 1.253 133 I CB 1.289 39.312 38.000 0.038 0.000 1.396 133 I HN 0.071 nan 8.210 nan 0.000 0.476 134 A N 7.124 130.040 122.820 0.159 0.000 2.332 134 A HA 0.662 4.982 4.320 -0.001 0.000 0.258 134 A C -0.874 176.808 177.584 0.163 0.000 1.087 134 A CA 0.049 52.208 52.037 0.203 0.000 0.802 134 A CB 0.388 19.556 19.000 0.280 0.000 1.042 134 A HN 0.706 nan 8.150 nan 0.000 0.489 135 Y N -2.154 118.159 120.300 0.021 0.000 2.552 135 Y HA 0.743 5.293 4.550 -0.001 0.000 0.337 135 Y C -0.023 175.814 175.900 -0.105 0.000 1.094 135 Y CA -0.614 57.327 58.100 -0.266 0.000 1.028 135 Y CB 0.678 39.020 38.460 -0.197 0.000 1.321 135 Y HN 1.114 nan 8.280 nan 0.000 0.456 136 G N 0.053 108.855 108.800 0.005 0.000 2.782 136 G HA2 0.669 4.628 3.960 -0.001 0.000 0.304 136 G HA3 0.669 4.628 3.960 -0.001 0.000 0.304 136 G C -1.241 173.792 174.900 0.220 0.000 1.315 136 G CA -0.390 44.708 45.100 -0.003 0.000 0.791 136 G HN 1.239 nan 8.290 nan 0.000 0.519 137 T N -2.669 112.116 114.554 0.385 0.000 2.804 137 T HA 0.679 5.028 4.350 -0.001 0.000 0.290 137 T C -0.781 174.297 174.700 0.630 0.000 1.099 137 T CA -0.609 61.747 62.100 0.426 0.000 1.011 137 T CB 1.511 70.613 68.868 0.390 0.000 1.291 137 T HN 0.958 nan 8.240 nan 0.000 0.523 138 L N 1.199 122.694 121.223 0.452 0.000 2.436 138 L HA 0.510 4.849 4.340 -0.001 0.000 0.265 138 L C -0.223 176.819 176.870 0.287 0.000 1.168 138 L CA 0.079 55.157 54.840 0.398 0.000 0.815 138 L CB 0.255 42.489 42.059 0.291 0.000 1.109 138 L HN 0.667 nan 8.230 nan 0.000 0.462 139 D N 1.182 121.718 120.400 0.227 0.000 2.348 139 D HA 0.242 4.881 4.640 -0.001 0.000 0.249 139 D C 0.230 176.598 176.300 0.113 0.000 1.110 139 D CA 0.361 54.430 54.000 0.114 0.000 0.967 139 D CB 1.320 42.179 40.800 0.098 0.000 1.139 139 D HN 0.669 nan 8.370 nan 0.000 0.466 140 S N -0.681 115.058 115.700 0.064 0.000 3.549 140 S HA -0.101 4.368 4.470 -0.001 0.000 0.366 140 S C 0.399 175.079 174.600 0.134 0.000 1.012 140 S CA 0.697 58.952 58.200 0.092 0.000 1.141 140 S CB -1.311 61.959 63.200 0.117 0.000 0.910 140 S HN 0.720 nan 8.310 nan 0.000 0.471 141 G N 0.468 109.321 108.800 0.089 0.000 2.949 141 G HA2 0.646 4.606 3.960 -0.001 0.000 0.285 141 G HA3 0.646 4.606 3.960 -0.001 0.000 0.285 141 G C 0.564 175.484 174.900 0.033 0.000 1.395 141 G CA -0.011 45.120 45.100 0.052 0.000 0.901 141 G HN 0.643 nan 8.290 nan 0.000 0.519 142 S N -1.342 114.354 115.700 -0.006 0.000 2.453 142 S HA -0.065 4.404 4.470 -0.001 0.000 0.231 142 S C 1.953 176.559 174.600 0.010 0.000 1.005 142 S CA 1.941 60.142 58.200 0.002 0.000 0.949 142 S CB -0.306 62.877 63.200 -0.028 0.000 0.774 142 S HN 0.441 nan 8.310 nan 0.000 0.510 143 T N 2.272 116.831 114.554 0.008 0.000 2.770 143 T HA 0.013 4.362 4.350 -0.001 0.000 0.263 143 T C 1.746 176.603 174.700 0.261 0.000 1.039 143 T CA 1.459 63.605 62.100 0.076 0.000 1.142 143 T CB -0.268 68.633 68.868 0.056 0.000 0.868 143 T HN 0.525 nan 8.240 nan 0.000 0.435 144 K N 0.855 121.380 120.400 0.209 0.000 2.057 144 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 144 K C 2.344 178.957 176.600 0.022 0.000 1.049 144 K CA 1.566 57.986 56.287 0.222 0.000 0.931 144 K CB -0.080 32.481 32.500 0.101 0.000 0.714 144 K HN 0.118 nan 8.250 nan 0.000 0.440 145 E N 0.243 120.426 120.200 -0.029 0.000 2.160 145 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 145 E C 1.622 178.129 176.600 -0.155 0.000 0.991 145 E CA 1.256 57.579 56.400 -0.128 0.000 0.810 145 E CB -0.383 29.284 29.700 -0.054 0.000 0.742 145 E HN 0.393 nan 8.360 nan 0.000 0.466 146 F N -0.322 119.494 119.950 -0.224 0.000 2.069 146 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 146 F C 1.693 177.230 175.800 -0.437 0.000 1.113 146 F CA 1.693 59.482 58.000 -0.352 0.000 1.214 146 F CB -0.459 38.261 39.000 -0.468 0.000 0.978 146 F HN 0.057 nan 8.300 nan 0.000 0.474 147 F N 0.436 120.297 119.950 -0.148 0.000 2.186 147 F HA -0.043 4.484 4.527 -0.001 0.000 0.299 147 F C 2.670 178.083 175.800 -0.645 0.000 1.090 147 F CA 1.622 59.510 58.000 -0.186 0.000 1.307 147 F CB -0.814 38.349 39.000 0.270 0.000 1.019 147 F HN -0.121 nan 8.300 nan 0.000 0.489 148 R N 0.238 120.098 120.500 -1.066 0.000 2.120 148 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 148 R C 1.845 177.684 176.300 -0.768 0.000 1.123 148 R CA 1.169 56.219 56.100 -1.750 0.000 0.975 148 R CB 0.052 29.496 30.300 -1.426 0.000 0.866 148 R HN -0.010 nan 8.270 nan 0.000 0.446 149 R N -0.056 120.135 120.500 -0.515 0.000 2.290 149 R HA 0.155 4.495 4.340 -0.001 0.000 0.197 149 R C 0.502 176.622 176.300 -0.301 0.000 0.913 149 R CA 0.102 56.005 56.100 -0.329 0.000 1.040 149 R CB 0.014 30.160 30.300 -0.258 0.000 0.992 149 R HN 0.030 nan 8.270 nan 0.000 0.500 150 S N 1.057 116.516 115.700 -0.402 0.000 2.549 150 S HA -0.006 4.464 4.470 -0.001 0.000 0.286 150 S C 0.986 175.516 174.600 -0.117 0.000 1.314 150 S CA 0.137 58.139 58.200 -0.329 0.000 1.062 150 S CB 0.789 63.742 63.200 -0.411 0.000 0.865 150 S HN 0.035 nan 8.310 nan 0.000 0.498 151 K N 2.697 123.049 120.400 -0.080 0.000 2.358 151 K HA 0.309 4.628 4.320 -0.001 0.000 0.197 151 K C 0.693 177.285 176.600 -0.014 0.000 1.025 151 K CA 0.565 56.834 56.287 -0.030 0.000 1.104 151 K CB -0.387 32.093 32.500 -0.034 0.000 0.855 151 K HN 0.796 nan 8.250 nan 0.000 0.531 152 I N 0.779 121.344 120.570 -0.010 0.000 2.556 152 I HA 0.692 4.862 4.170 -0.001 0.000 0.284 152 I C 1.843 177.921 176.117 -0.066 0.000 1.114 152 I CA 0.135 61.402 61.300 -0.055 0.000 1.418 152 I CB -0.557 37.391 38.000 -0.087 0.000 1.394 152 I HN 0.353 nan 8.210 nan 0.000 0.552 153 A N 4.510 127.280 122.820 -0.083 0.000 1.870 153 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 153 A C 2.443 180.004 177.584 -0.038 0.000 1.224 153 A CA 2.720 54.730 52.037 -0.045 0.000 0.650 153 A CB -1.127 17.842 19.000 -0.053 0.000 0.836 153 A HN 2.048 nan 8.150 nan 0.000 0.454 154 V N -0.980 118.838 119.914 -0.162 0.000 2.287 154 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 154 V C 2.306 178.465 176.094 0.108 0.000 1.053 154 V CA 2.708 64.939 62.300 -0.114 0.000 1.027 154 V CB -0.777 30.875 31.823 -0.284 0.000 0.646 154 V HN 0.506 nan 8.190 nan 0.000 0.447 155 F N 0.766 120.834 119.950 0.195 0.000 2.186 155 F HA -0.043 4.484 4.527 -0.001 0.000 0.299 155 F C 2.437 178.455 175.800 0.363 0.000 1.090 155 F CA 1.359 59.553 58.000 0.322 0.000 1.307 155 F CB -1.236 37.791 39.000 0.046 0.000 1.019 155 F HN 0.328 nan 8.300 nan 0.000 0.489 156 D N 0.833 121.452 120.400 0.365 0.000 2.117 156 D HA -0.215 4.425 4.640 -0.001 0.000 0.197 156 D C 2.189 178.700 176.300 0.352 0.000 0.987 156 D CA 1.182 55.380 54.000 0.329 0.000 0.829 156 D CB -0.045 40.867 40.800 0.187 0.000 0.961 156 D HN 0.294 nan 8.370 nan 0.000 0.460 157 K N -0.231 120.333 120.400 0.274 0.000 2.057 157 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 157 K C 2.481 179.276 176.600 0.324 0.000 1.049 157 K CA 1.009 57.438 56.287 0.238 0.000 0.931 157 K CB -0.008 32.591 32.500 0.166 0.000 0.714 157 K HN 0.151 nan 8.250 nan 0.000 0.440 158 M N -0.404 119.459 119.600 0.438 0.000 2.132 158 M HA -0.187 4.293 4.480 -0.001 0.000 0.263 158 M C 2.098 178.671 176.300 0.455 0.000 1.065 158 M CA 1.570 57.190 55.300 0.533 0.000 1.122 158 M CB -0.478 32.479 32.600 0.595 0.000 1.365 158 M HN 0.415 nan 8.290 nan 0.000 0.411 159 W N 1.275 122.770 121.300 0.326 0.000 2.358 159 W HA -0.193 4.467 4.660 -0.001 0.000 0.303 159 W C 1.670 178.282 176.519 0.155 0.000 1.208 159 W CA 1.801 59.294 57.345 0.247 0.000 1.274 159 W CB -0.379 29.259 29.460 0.297 0.000 1.138 159 W HN 0.166 nan 8.180 nan 0.000 0.515 160 T N 0.521 115.119 114.554 0.073 0.000 2.720 160 T HA -0.328 4.022 4.350 -0.001 0.000 0.268 160 T C 1.327 175.939 174.700 -0.146 0.000 1.037 160 T CA 2.140 64.189 62.100 -0.087 0.000 1.144 160 T CB -0.908 68.007 68.868 0.078 0.000 0.864 160 T HN 0.406 nan 8.240 nan 0.000 0.444 161 Y N 1.458 121.682 120.300 -0.128 0.000 2.153 161 Y HA 0.006 4.555 4.550 -0.001 0.000 0.289 161 Y C 2.270 177.985 175.900 -0.309 0.000 1.127 161 Y CA 1.099 59.089 58.100 -0.183 0.000 1.131 161 Y CB -0.522 37.849 38.460 -0.147 0.000 0.995 161 Y HN 0.093 nan 8.280 nan 0.000 0.505 162 M N 0.956 120.055 119.600 -0.835 0.000 2.080 162 M HA -0.218 4.262 4.480 -0.001 0.000 0.260 162 M C 2.314 178.195 176.300 -0.699 0.000 1.068 162 M CA 2.366 57.087 55.300 -0.965 0.000 1.109 162 M CB -0.525 31.772 32.600 -0.504 0.000 1.342 162 M HN 0.347 nan 8.290 nan 0.000 0.405 163 R N 0.369 120.448 120.500 -0.703 0.000 2.249 163 R HA -0.093 4.246 4.340 -0.001 0.000 0.230 163 R C 1.286 177.383 176.300 -0.337 0.000 1.121 163 R CA 1.745 57.481 56.100 -0.607 0.000 0.997 163 R CB -0.640 28.939 30.300 -1.203 0.000 0.867 163 R HN 0.438 nan 8.270 nan 0.000 0.465 164 S N -1.181 114.288 115.700 -0.384 0.000 2.780 164 S HA 0.455 4.924 4.470 -0.001 0.000 0.248 164 S C 0.483 174.920 174.600 -0.272 0.000 1.036 164 S CA -0.346 57.700 58.200 -0.256 0.000 1.061 164 S CB 0.807 63.889 63.200 -0.197 0.000 1.037 164 S HN 0.419 nan 8.310 nan 0.000 0.584 165 A N 1.659 124.213 122.820 -0.444 0.000 2.445 165 A HA 0.568 4.888 4.320 -0.001 0.000 0.242 165 A C 0.095 177.542 177.584 -0.228 0.000 1.075 165 A CA -0.054 51.735 52.037 -0.413 0.000 0.777 165 A CB 0.179 18.732 19.000 -0.745 0.000 1.013 165 A HN 0.581 nan 8.150 nan 0.000 0.493 166 E N 1.788 121.908 120.200 -0.134 0.000 2.263 166 E HA 0.428 4.778 4.350 -0.001 0.000 0.268 166 E C -2.375 174.193 176.600 -0.053 0.000 0.884 166 E CA -1.537 54.814 56.400 -0.083 0.000 0.766 166 E CB 1.365 31.030 29.700 -0.058 0.000 1.196 166 E HN 0.751 nan 8.360 nan 0.000 0.416 167 P HA 0.036 nan 4.420 nan 0.000 0.273 167 P C -0.079 177.168 177.300 -0.089 0.000 1.250 167 P CA -0.508 62.557 63.100 -0.058 0.000 0.793 167 P CB 0.802 32.472 31.700 -0.049 0.000 1.011 168 S N -0.520 115.138 115.700 -0.070 0.000 2.558 168 S HA 0.018 4.488 4.470 -0.001 0.000 0.293 168 S C 1.144 175.658 174.600 -0.145 0.000 1.292 168 S CA -0.239 57.915 58.200 -0.077 0.000 1.063 168 S CB -0.203 63.019 63.200 0.038 0.000 0.831 168 S HN 0.348 nan 8.310 nan 0.000 0.499 169 V N 3.245 122.960 119.914 -0.332 0.000 3.621 169 V HA 0.449 4.568 4.120 -0.001 0.000 0.285 169 V C 0.040 175.986 176.094 -0.247 0.000 1.346 169 V CA -0.207 61.925 62.300 -0.278 0.000 1.104 169 V CB -1.064 30.529 31.823 -0.384 0.000 0.913 169 V HN 0.602 nan 8.190 nan 0.000 0.432 170 F N 1.660 121.664 119.950 0.089 0.000 2.379 170 F HA 0.725 5.252 4.527 -0.001 0.000 0.332 170 F C 0.295 176.159 175.800 0.106 0.000 1.096 170 F CA -0.863 57.221 58.000 0.141 0.000 1.105 170 F CB 1.636 40.703 39.000 0.112 0.000 1.189 170 F HN 0.032 nan 8.300 nan 0.000 0.515 171 V N -0.721 119.398 119.914 0.341 0.000 2.960 171 V HA 0.837 4.956 4.120 -0.001 0.000 0.315 171 V C 0.435 176.643 176.094 0.190 0.000 1.087 171 V CA -0.782 61.626 62.300 0.179 0.000 0.982 171 V CB 1.155 33.017 31.823 0.064 0.000 1.039 171 V HN 0.814 nan 8.190 nan 0.000 0.437 172 R N 0.769 121.343 120.500 0.124 0.000 2.161 172 R HA 0.399 4.738 4.340 -0.001 0.000 0.213 172 R C 1.107 177.489 176.300 0.137 0.000 1.055 172 R CA 1.373 57.546 56.100 0.121 0.000 0.996 172 R CB -0.957 29.391 30.300 0.081 0.000 0.901 172 R HN 1.300 nan 8.270 nan 0.000 0.456 173 T N -5.596 109.031 114.554 0.121 0.000 2.896 173 T HA 0.341 4.691 4.350 -0.001 0.000 0.297 173 T C 0.792 175.574 174.700 0.136 0.000 1.108 173 T CA 0.182 62.365 62.100 0.138 0.000 1.004 173 T CB 1.806 70.729 68.868 0.092 0.000 1.159 173 T HN -0.013 nan 8.240 nan 0.000 0.499 174 T N 1.422 116.094 114.554 0.196 0.000 2.720 174 T HA -0.075 4.274 4.350 -0.001 0.000 0.268 174 T C 2.388 177.137 174.700 0.083 0.000 1.037 174 T CA 1.801 64.031 62.100 0.218 0.000 1.144 174 T CB -0.806 68.233 68.868 0.284 0.000 0.864 174 T HN 0.863 nan 8.240 nan 0.000 0.444 175 A N 1.368 124.237 122.820 0.081 0.000 1.917 175 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 175 A C 2.215 179.786 177.584 -0.020 0.000 1.182 175 A CA 2.050 54.112 52.037 0.042 0.000 0.633 175 A CB -0.658 18.371 19.000 0.048 0.000 0.819 175 A HN 0.620 nan 8.150 nan 0.000 0.448 176 E N -0.707 119.471 120.200 -0.036 0.000 2.110 176 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 176 E C 2.053 178.538 176.600 -0.191 0.000 0.988 176 E CA 0.941 57.292 56.400 -0.083 0.000 0.804 176 E CB -0.367 29.302 29.700 -0.051 0.000 0.745 176 E HN 0.547 nan 8.360 nan 0.000 0.458 177 G N 0.449 109.049 108.800 -0.333 0.000 2.402 177 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 177 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 177 G C 1.642 176.300 174.900 -0.403 0.000 1.162 177 G CA 0.784 45.439 45.100 -0.741 0.000 0.777 177 G HN 0.207 nan 8.290 nan 0.000 0.539 178 V N 1.617 121.410 119.914 -0.201 0.000 2.295 178 V HA -0.136 3.984 4.120 -0.001 0.000 0.246 178 V C 3.338 179.421 176.094 -0.018 0.000 1.049 178 V CA 2.011 64.296 62.300 -0.025 0.000 1.024 178 V CB -0.875 30.968 31.823 0.033 0.000 0.648 178 V HN 0.465 nan 8.190 nan 0.000 0.447 179 A N -0.023 122.768 122.820 -0.049 0.000 1.908 179 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 179 A C 2.387 179.937 177.584 -0.057 0.000 1.181 179 A CA 2.216 54.228 52.037 -0.042 0.000 0.627 179 A CB -0.585 18.385 19.000 -0.050 0.000 0.818 179 A HN 0.493 nan 8.150 nan 0.000 0.445 180 R N -0.599 119.829 120.500 -0.121 0.000 2.096 180 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 180 R C 1.889 178.190 176.300 0.002 0.000 1.127 180 R CA 1.593 57.577 56.100 -0.194 0.000 0.968 180 R CB -0.337 29.636 30.300 -0.544 0.000 0.861 180 R HN 0.320 nan 8.270 nan 0.000 0.440 181 V N 0.666 120.671 119.914 0.153 0.000 2.307 181 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 181 V C 2.284 178.453 176.094 0.124 0.000 1.045 181 V CA 1.874 64.321 62.300 0.244 0.000 1.024 181 V CB -0.453 31.502 31.823 0.220 0.000 0.651 181 V HN 0.359 nan 8.190 nan 0.000 0.449 182 R N 0.497 121.040 120.500 0.071 0.000 2.115 182 R HA -0.096 4.243 4.340 -0.001 0.000 0.230 182 R C 2.235 178.554 176.300 0.033 0.000 1.111 182 R CA 1.671 57.798 56.100 0.045 0.000 0.976 182 R CB -0.297 30.020 30.300 0.027 0.000 0.870 182 R HN 0.554 nan 8.270 nan 0.000 0.445 183 K N 0.094 120.506 120.400 0.020 0.000 2.358 183 K HA 0.159 4.478 4.320 -0.001 0.000 0.197 183 K C 1.190 177.800 176.600 0.016 0.000 1.025 183 K CA 0.329 56.621 56.287 0.009 0.000 1.104 183 K CB 0.525 33.017 32.500 -0.012 0.000 0.855 183 K HN 0.010 nan 8.250 nan 0.000 0.531 184 S N 1.835 117.560 115.700 0.041 0.000 2.622 184 S HA 0.105 4.575 4.470 -0.001 0.000 0.236 184 S C -0.067 174.572 174.600 0.065 0.000 0.956 184 S CA -0.272 57.963 58.200 0.057 0.000 0.971 184 S CB -0.086 63.179 63.200 0.108 0.000 0.782 184 S HN 0.549 nan 8.310 nan 0.000 0.468 185 K N 0.491 120.921 120.400 0.050 0.000 2.975 185 K HA -0.250 4.070 4.320 -0.001 0.000 0.257 185 K C 0.900 177.531 176.600 0.051 0.000 1.005 185 K CA 0.660 56.973 56.287 0.043 0.000 0.738 185 K CB -2.493 30.027 32.500 0.033 0.000 1.236 185 K HN 0.742 nan 8.250 nan 0.000 0.483 186 G N 0.079 108.921 108.800 0.069 0.000 2.157 186 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.248 186 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.248 186 G C 0.541 175.488 174.900 0.079 0.000 0.979 186 G CA 0.505 45.645 45.100 0.068 0.000 0.650 186 G HN 0.238 nan 8.290 nan 0.000 0.529 187 K N -0.695 119.766 120.400 0.102 0.000 2.437 187 K HA 0.302 4.621 4.320 -0.001 0.000 0.198 187 K C -0.166 176.554 176.600 0.200 0.000 1.024 187 K CA -0.121 56.235 56.287 0.115 0.000 1.148 187 K CB 0.188 32.743 32.500 0.093 0.000 0.860 187 K HN 0.601 nan 8.250 nan 0.000 0.515 188 Y N -0.036 120.302 120.300 0.064 0.000 2.433 188 Y HA 0.474 5.024 4.550 -0.001 0.000 0.337 188 Y C -1.613 174.357 175.900 0.117 0.000 1.026 188 Y CA -1.336 56.819 58.100 0.091 0.000 1.037 188 Y CB 1.621 40.117 38.460 0.061 0.000 1.245 188 Y HN -0.029 nan 8.280 nan 0.000 0.443 189 A N 5.140 127.665 122.820 -0.491 0.000 2.355 189 A HA 0.625 4.945 4.320 -0.001 0.000 0.317 189 A C -2.421 174.903 177.584 -0.432 0.000 1.094 189 A CA -0.568 51.300 52.037 -0.282 0.000 0.764 189 A CB 0.782 19.698 19.000 -0.141 0.000 1.230 189 A HN 0.680 nan 8.150 nan 0.000 0.448 190 Y N 2.192 122.341 120.300 -0.252 0.000 2.360 190 Y HA 0.618 5.168 4.550 -0.001 0.000 0.337 190 Y C -0.834 175.069 175.900 0.005 0.000 1.039 190 Y CA -1.195 56.851 58.100 -0.091 0.000 1.109 190 Y CB 1.310 39.850 38.460 0.133 0.000 1.201 190 Y HN 0.562 nan 8.280 nan 0.000 0.458 191 L N 8.201 129.183 121.223 -0.402 0.000 2.257 191 L HA 0.554 4.894 4.340 -0.001 0.000 0.290 191 L C -0.681 175.817 176.870 -0.620 0.000 1.044 191 L CA -0.496 54.145 54.840 -0.331 0.000 0.810 191 L CB 0.533 42.534 42.059 -0.097 0.000 1.193 191 L HN 0.659 nan 8.230 nan 0.000 0.425 192 L N 0.029 121.018 121.223 -0.391 0.000 2.600 192 L HA 0.607 4.947 4.340 -0.001 0.000 0.257 192 L C -0.896 175.912 176.870 -0.104 0.000 1.048 192 L CA -1.089 53.579 54.840 -0.285 0.000 0.869 192 L CB 1.960 43.877 42.059 -0.236 0.000 1.482 192 L HN 0.364 nan 8.230 nan 0.000 0.408 193 E N 0.773 120.948 120.200 -0.041 0.000 2.384 193 E HA 0.056 4.405 4.350 -0.001 0.000 0.266 193 E C 0.946 177.579 176.600 0.055 0.000 1.012 193 E CA 0.471 56.862 56.400 -0.015 0.000 0.901 193 E CB 1.259 30.982 29.700 0.038 0.000 0.967 193 E HN 0.764 nan 8.360 nan 0.000 0.435 194 S N 1.940 117.645 115.700 0.008 0.000 2.407 194 S HA -0.283 4.187 4.470 -0.001 0.000 0.235 194 S C 1.916 176.608 174.600 0.154 0.000 1.036 194 S CA 1.958 60.188 58.200 0.050 0.000 1.013 194 S CB -0.868 62.322 63.200 -0.017 0.000 0.820 194 S HN 0.725 nan 8.310 nan 0.000 0.476 195 T N 0.469 115.135 114.554 0.186 0.000 2.674 195 T HA -0.046 4.303 4.350 -0.001 0.000 0.265 195 T C 1.762 176.835 174.700 0.622 0.000 1.039 195 T CA 1.584 63.913 62.100 0.381 0.000 1.150 195 T CB -0.608 68.525 68.868 0.441 0.000 0.864 195 T HN 0.301 nan 8.240 nan 0.000 0.427 196 M N 1.985 121.880 119.600 0.493 0.000 2.175 196 M HA 0.077 4.556 4.480 -0.001 0.000 0.264 196 M C 2.290 178.818 176.300 0.380 0.000 1.063 196 M CA 0.999 56.564 55.300 0.443 0.000 1.119 196 M CB -1.042 31.782 32.600 0.373 0.000 1.377 196 M HN 0.214 nan 8.290 nan 0.000 0.415 197 N N 0.813 119.692 118.700 0.298 0.000 2.043 197 N HA -0.208 4.532 4.740 -0.001 0.000 0.193 197 N C 1.504 177.159 175.510 0.242 0.000 1.037 197 N CA 1.941 55.129 53.050 0.231 0.000 0.851 197 N CB -0.181 38.402 38.487 0.160 0.000 1.027 197 N HN 0.630 nan 8.380 nan 0.000 0.422 198 E N -1.440 118.946 120.200 0.310 0.000 2.268 198 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 198 E C 1.829 178.660 176.600 0.385 0.000 0.995 198 E CA 0.725 57.334 56.400 0.350 0.000 0.836 198 E CB -0.600 29.341 29.700 0.402 0.000 0.763 198 E HN 0.569 nan 8.360 nan 0.000 0.491 199 Y N 2.325 122.771 120.300 0.243 0.000 2.153 199 Y HA -0.118 4.432 4.550 -0.001 0.000 0.289 199 Y C 2.102 177.969 175.900 -0.055 0.000 1.127 199 Y CA 1.170 59.187 58.100 -0.137 0.000 1.131 199 Y CB -0.115 38.016 38.460 -0.549 0.000 0.995 199 Y HN -0.099 nan 8.280 nan 0.000 0.505 200 I N 1.089 121.567 120.570 -0.153 0.000 2.264 200 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 200 I C 2.370 178.410 176.117 -0.128 0.000 1.111 200 I CA 1.751 62.928 61.300 -0.205 0.000 1.382 200 I CB -1.385 36.638 38.000 0.038 0.000 1.060 200 I HN 0.441 nan 8.210 nan 0.000 0.418 201 E N 0.544 120.738 120.200 -0.009 0.000 2.265 201 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 201 E C 1.312 177.914 176.600 0.005 0.000 0.996 201 E CA 0.811 57.230 56.400 0.031 0.000 0.832 201 E CB 0.259 30.018 29.700 0.098 0.000 0.756 201 E HN 0.418 nan 8.360 nan 0.000 0.491 202 Q N 0.374 120.144 119.800 -0.050 0.000 2.204 202 Q HA 0.115 4.455 4.340 -0.001 0.000 0.209 202 Q C -0.401 175.517 176.000 -0.137 0.000 0.861 202 Q CA 0.162 55.942 55.803 -0.040 0.000 0.971 202 Q CB 0.645 29.407 28.738 0.040 0.000 1.095 202 Q HN 0.043 nan 8.270 nan 0.000 0.486 203 R N 0.530 120.909 120.500 -0.200 0.000 2.664 203 R HA 0.430 4.769 4.340 -0.001 0.000 0.286 203 R C 0.152 176.396 176.300 -0.093 0.000 0.967 203 R CA -0.671 55.312 56.100 -0.195 0.000 0.933 203 R CB 1.258 31.369 30.300 -0.316 0.000 1.146 203 R HN -0.060 nan 8.270 nan 0.000 0.468 204 K N 2.515 122.879 120.400 -0.060 0.000 2.319 204 K HA 0.092 4.411 4.320 -0.001 0.000 0.265 204 K C -1.491 175.094 176.600 -0.025 0.000 1.000 204 K CA -1.025 55.245 56.287 -0.029 0.000 0.943 204 K CB 0.442 32.933 32.500 -0.015 0.000 0.950 204 K HN 0.336 nan 8.250 nan 0.000 0.485 205 P HA 0.118 nan 4.420 nan 0.000 0.244 205 P C -0.775 176.525 177.300 -0.000 0.000 1.632 205 P CA -0.126 62.972 63.100 -0.003 0.000 0.944 205 P CB -0.551 31.151 31.700 0.003 0.000 1.569 206 c N 0.991 119.587 118.600 -0.007 0.000 4.028 206 c HA -0.123 4.447 4.570 -0.001 0.000 0.300 206 c C 1.230 175.327 174.090 0.012 0.000 1.399 206 c CA 0.984 57.314 56.329 0.001 0.000 2.051 206 c CB -3.107 39.407 42.510 0.006 0.000 1.318 206 c HN 0.527 nan 8.230 nan 0.000 0.696 207 D N -0.416 119.992 120.400 0.015 0.000 2.398 207 D HA 0.129 4.768 4.640 -0.001 0.000 0.210 207 D C 0.584 176.904 176.300 0.033 0.000 1.094 207 D CA 0.806 54.819 54.000 0.023 0.000 0.839 207 D CB 0.078 40.892 40.800 0.022 0.000 0.963 207 D HN 0.705 nan 8.370 nan 0.000 0.506 208 T N -2.569 112.006 114.554 0.036 0.000 2.932 208 T HA 0.692 5.042 4.350 -0.001 0.000 0.289 208 T C -0.277 174.454 174.700 0.052 0.000 1.039 208 T CA -0.938 61.194 62.100 0.052 0.000 1.024 208 T CB 2.533 71.441 68.868 0.067 0.000 1.090 208 T HN 0.086 nan 8.240 nan 0.000 0.496 209 M N 1.305 120.940 119.600 0.059 0.000 2.470 209 M HA 0.476 4.955 4.480 -0.001 0.000 0.285 209 M C -1.664 174.672 176.300 0.060 0.000 1.213 209 M CA -0.791 54.543 55.300 0.056 0.000 0.901 209 M CB 2.426 35.051 32.600 0.042 0.000 1.718 209 M HN 0.881 nan 8.290 nan 0.000 0.469 210 K N 3.625 124.062 120.400 0.063 0.000 2.248 210 K HA 0.612 4.931 4.320 -0.001 0.000 0.281 210 K C -1.359 175.263 176.600 0.038 0.000 1.054 210 K CA -0.610 55.711 56.287 0.058 0.000 0.903 210 K CB 0.921 33.464 32.500 0.073 0.000 1.077 210 K HN 0.525 nan 8.250 nan 0.000 0.474 211 V N 0.937 120.866 119.914 0.026 0.000 2.680 211 V HA 0.906 5.026 4.120 -0.001 0.000 0.309 211 V C 0.175 176.275 176.094 0.010 0.000 1.052 211 V CA 0.097 62.406 62.300 0.015 0.000 0.908 211 V CB 0.734 32.562 31.823 0.007 0.000 1.001 211 V HN 1.080 nan 8.190 nan 0.000 0.431 212 G N 2.153 110.958 108.800 0.008 0.000 2.814 212 G HA2 0.331 4.291 3.960 -0.001 0.000 0.677 212 G HA3 0.331 4.291 3.960 -0.001 0.000 0.677 212 G C 0.200 175.105 174.900 0.008 0.000 1.429 212 G CA -0.139 44.967 45.100 0.009 0.000 0.868 212 G HN 2.074 nan 8.290 nan 0.000 0.553 213 G N -0.156 108.649 108.800 0.009 0.000 2.616 213 G HA2 0.504 4.463 3.960 -0.001 0.000 0.268 213 G HA3 0.504 4.463 3.960 -0.001 0.000 0.268 213 G C 0.222 175.118 174.900 -0.007 0.000 1.213 213 G CA -0.182 44.918 45.100 0.001 0.000 0.926 213 G HN 0.854 nan 8.290 nan 0.000 0.523 214 N N -0.605 118.076 118.700 -0.032 0.000 2.508 214 N HA 0.085 4.824 4.740 -0.001 0.000 0.264 214 N C 1.125 176.594 175.510 -0.068 0.000 1.216 214 N CA -0.609 52.398 53.050 -0.071 0.000 0.943 214 N CB 1.556 39.981 38.487 -0.103 0.000 1.113 214 N HN 0.118 nan 8.380 nan 0.000 0.447 215 L N 0.624 121.762 121.223 -0.140 0.000 2.217 215 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 215 L C 0.640 177.409 176.870 -0.168 0.000 1.107 215 L CA 1.401 56.160 54.840 -0.134 0.000 0.783 215 L CB -0.768 41.033 42.059 -0.431 0.000 0.919 215 L HN 0.677 nan 8.230 nan 0.000 0.442 216 D N -4.017 116.222 120.400 -0.269 0.000 2.759 216 D HA 0.414 5.053 4.640 -0.001 0.000 0.321 216 D C -0.875 175.313 176.300 -0.186 0.000 1.267 216 D CA -0.721 53.155 54.000 -0.207 0.000 0.933 216 D CB 1.048 41.667 40.800 -0.302 0.000 1.431 216 D HN -0.251 nan 8.370 nan 0.000 0.504 217 S N -0.897 114.710 115.700 -0.155 0.000 2.733 217 S HA 0.622 5.091 4.470 -0.001 0.000 0.294 217 S C -0.572 173.926 174.600 -0.171 0.000 1.149 217 S CA -0.960 57.146 58.200 -0.157 0.000 1.034 217 S CB 1.095 64.227 63.200 -0.113 0.000 1.015 217 S HN 0.634 nan 8.310 nan 0.000 0.486 218 K N 1.187 121.454 120.400 -0.221 0.000 2.152 218 K HA 0.904 5.224 4.320 -0.001 0.000 0.257 218 K C -0.295 176.118 176.600 -0.312 0.000 0.961 218 K CA -1.248 54.896 56.287 -0.238 0.000 0.816 218 K CB 0.831 33.190 32.500 -0.235 0.000 1.501 218 K HN 0.590 nan 8.250 nan 0.000 0.417 219 G N -0.506 108.086 108.800 -0.345 0.000 2.649 219 G HA2 0.543 4.503 3.960 -0.001 0.000 0.290 219 G HA3 0.543 4.503 3.960 -0.001 0.000 0.290 219 G C -2.038 172.612 174.900 -0.416 0.000 1.426 219 G CA -0.640 44.192 45.100 -0.446 0.000 0.794 219 G HN 0.292 nan 8.290 nan 0.000 0.483 220 Y N -0.463 119.540 120.300 -0.494 0.000 2.361 220 Y HA 0.736 5.286 4.550 -0.001 0.000 0.332 220 Y C 0.867 176.451 175.900 -0.527 0.000 1.101 220 Y CA -0.907 56.861 58.100 -0.552 0.000 1.137 220 Y CB 2.113 40.087 38.460 -0.810 0.000 1.207 220 Y HN 0.758 nan 8.280 nan 0.000 0.463 221 G N 2.078 110.926 108.800 0.080 0.000 2.642 221 G HA2 0.594 4.553 3.960 -0.001 0.000 0.293 221 G HA3 0.594 4.553 3.960 -0.001 0.000 0.293 221 G C -1.515 173.742 174.900 0.595 0.000 1.341 221 G CA -0.877 44.432 45.100 0.349 0.000 0.916 221 G HN 0.379 nan 8.290 nan 0.000 0.474 222 I N 1.409 122.275 120.570 0.494 0.000 2.371 222 I HA 0.438 4.608 4.170 -0.001 0.000 0.290 222 I C 0.781 176.991 176.117 0.155 0.000 1.028 222 I CA -0.567 60.907 61.300 0.290 0.000 1.345 222 I CB 0.725 38.826 38.000 0.169 0.000 1.407 222 I HN 0.515 nan 8.210 nan 0.000 0.501 223 A N 5.774 128.584 122.820 -0.017 0.000 2.312 223 A HA 0.848 5.168 4.320 -0.001 0.000 0.328 223 A C 0.127 177.566 177.584 -0.242 0.000 1.158 223 A CA -0.351 51.492 52.037 -0.323 0.000 0.821 223 A CB 1.041 19.648 19.000 -0.655 0.000 1.170 223 A HN 0.785 nan 8.150 nan 0.000 0.490 224 T N -0.354 114.037 114.554 -0.271 0.000 2.903 224 T HA 0.715 5.064 4.350 -0.001 0.000 0.299 224 T C -3.196 171.364 174.700 -0.233 0.000 1.093 224 T CA -2.042 59.934 62.100 -0.206 0.000 1.002 224 T CB 1.481 70.263 68.868 -0.144 0.000 1.127 224 T HN 0.300 nan 8.240 nan 0.000 0.488 225 P HA 0.171 nan 4.420 nan 0.000 0.267 225 P C -0.339 176.858 177.300 -0.173 0.000 1.200 225 P CA -0.406 62.574 63.100 -0.201 0.000 0.772 225 P CB 0.363 31.965 31.700 -0.162 0.000 0.855 226 K N 2.213 122.507 120.400 -0.177 0.000 2.491 226 K HA 0.170 4.489 4.320 -0.001 0.000 0.279 226 K C 1.172 177.714 176.600 -0.098 0.000 1.026 226 K CA 1.254 57.461 56.287 -0.134 0.000 1.070 226 K CB -0.836 31.587 32.500 -0.128 0.000 0.887 226 K HN 0.779 nan 8.250 nan 0.000 0.481 227 G N 2.140 110.893 108.800 -0.078 0.000 2.157 227 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.248 227 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.248 227 G C 0.122 174.986 174.900 -0.058 0.000 0.979 227 G CA 0.355 45.420 45.100 -0.058 0.000 0.650 227 G HN 0.728 nan 8.290 nan 0.000 0.529 228 S N 0.120 115.776 115.700 -0.073 0.000 2.573 228 S HA 0.456 4.925 4.470 -0.001 0.000 0.277 228 S C 1.948 176.516 174.600 -0.053 0.000 1.346 228 S CA 0.984 59.140 58.200 -0.073 0.000 1.034 228 S CB 0.873 64.016 63.200 -0.095 0.000 0.879 228 S HN 1.516 nan 8.310 nan 0.000 0.528 229 S N 3.973 119.644 115.700 -0.049 0.000 2.496 229 S HA 0.089 4.559 4.470 -0.001 0.000 0.224 229 S C 1.663 176.250 174.600 -0.022 0.000 0.996 229 S CA 0.136 58.318 58.200 -0.030 0.000 0.927 229 S CB -0.417 62.768 63.200 -0.024 0.000 0.774 229 S HN 0.702 nan 8.310 nan 0.000 0.524 230 L N 1.329 122.526 121.223 -0.043 0.000 2.240 230 L HA 0.138 4.478 4.340 -0.001 0.000 0.211 230 L C 2.826 179.695 176.870 -0.002 0.000 1.106 230 L CA 0.647 55.470 54.840 -0.028 0.000 0.793 230 L CB -1.102 40.897 42.059 -0.101 0.000 0.927 230 L HN 0.507 nan 8.230 nan 0.000 0.446 231 G N 0.875 109.663 108.800 -0.021 0.000 2.631 231 G HA2 -0.451 3.508 3.960 -0.001 0.000 0.219 231 G HA3 -0.451 3.508 3.960 -0.001 0.000 0.219 231 G C 1.285 176.195 174.900 0.016 0.000 1.214 231 G CA 1.559 46.654 45.100 -0.009 0.000 0.785 231 G HN 0.410 nan 8.290 nan 0.000 0.596 232 N N 1.190 119.899 118.700 0.016 0.000 2.036 232 N HA -0.056 4.684 4.740 -0.001 0.000 0.195 232 N C 2.415 177.946 175.510 0.035 0.000 1.037 232 N CA 2.362 55.426 53.050 0.024 0.000 0.855 232 N CB -0.572 37.927 38.487 0.019 0.000 1.033 232 N HN 0.319 nan 8.380 nan 0.000 0.423 233 A N -0.142 122.706 122.820 0.046 0.000 1.933 233 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 233 A C 2.474 180.099 177.584 0.068 0.000 1.175 233 A CA 1.674 53.748 52.037 0.062 0.000 0.628 233 A CB -0.905 18.147 19.000 0.086 0.000 0.814 233 A HN 0.216 nan 8.150 nan 0.000 0.444 234 V N 0.702 120.662 119.914 0.077 0.000 2.343 234 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 234 V C 2.441 178.570 176.094 0.057 0.000 1.051 234 V CA 2.322 64.669 62.300 0.078 0.000 1.036 234 V CB -1.086 30.785 31.823 0.080 0.000 0.654 234 V HN 0.759 nan 8.190 nan 0.000 0.451 235 N N 0.380 119.113 118.700 0.055 0.000 2.043 235 N HA -0.172 4.568 4.740 -0.001 0.000 0.193 235 N C 1.685 177.218 175.510 0.038 0.000 1.037 235 N CA 1.819 54.902 53.050 0.056 0.000 0.851 235 N CB -0.322 38.195 38.487 0.049 0.000 1.027 235 N HN 0.433 nan 8.380 nan 0.000 0.422 236 L N -0.349 120.890 121.223 0.027 0.000 2.083 236 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 236 L C 2.462 179.322 176.870 -0.017 0.000 1.083 236 L CA 1.187 56.034 54.840 0.011 0.000 0.752 236 L CB -0.743 41.326 42.059 0.017 0.000 0.899 236 L HN 0.255 nan 8.230 nan 0.000 0.433 237 A N -0.101 122.706 122.820 -0.022 0.000 1.902 237 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 237 A C 2.357 179.871 177.584 -0.116 0.000 1.181 237 A CA 1.818 53.796 52.037 -0.099 0.000 0.623 237 A CB -0.845 18.123 19.000 -0.053 0.000 0.818 237 A HN 0.189 nan 8.150 nan 0.000 0.443 238 V N 0.176 120.072 119.914 -0.029 0.000 2.332 238 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 238 V C 2.576 178.677 176.094 0.011 0.000 1.055 238 V CA 1.996 64.305 62.300 0.015 0.000 1.038 238 V CB -0.741 31.143 31.823 0.102 0.000 0.651 238 V HN 0.571 nan 8.190 nan 0.000 0.450 239 L N -0.279 120.946 121.223 0.005 0.000 2.046 239 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 239 L C 2.595 179.451 176.870 -0.025 0.000 1.077 239 L CA 2.043 56.885 54.840 0.003 0.000 0.747 239 L CB -0.644 41.418 42.059 0.006 0.000 0.896 239 L HN 0.324 nan 8.230 nan 0.000 0.432 240 K N 0.742 121.103 120.400 -0.064 0.000 2.026 240 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 240 K C 2.176 178.712 176.600 -0.106 0.000 1.048 240 K CA 1.287 57.520 56.287 -0.091 0.000 0.929 240 K CB -0.099 32.312 32.500 -0.148 0.000 0.713 240 K HN 0.206 nan 8.250 nan 0.000 0.439 241 L N 1.069 122.199 121.223 -0.154 0.000 2.042 241 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 241 L C 2.445 179.300 176.870 -0.025 0.000 1.076 241 L CA 1.521 56.293 54.840 -0.113 0.000 0.749 241 L CB -0.726 41.260 42.059 -0.122 0.000 0.893 241 L HN 0.377 nan 8.230 nan 0.000 0.432 242 N N 0.409 119.110 118.700 0.003 0.000 2.106 242 N HA -0.201 4.539 4.740 -0.001 0.000 0.188 242 N C 1.737 177.258 175.510 0.019 0.000 1.029 242 N CA 1.447 54.517 53.050 0.034 0.000 0.848 242 N CB 0.023 38.539 38.487 0.049 0.000 1.007 242 N HN 0.268 nan 8.380 nan 0.000 0.423 243 E N -0.412 119.791 120.200 0.005 0.000 2.204 243 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 243 E C 1.578 178.182 176.600 0.006 0.000 0.989 243 E CA 0.705 57.108 56.400 0.005 0.000 0.824 243 E CB 0.002 29.701 29.700 -0.000 0.000 0.756 243 E HN 0.579 nan 8.360 nan 0.000 0.477 244 Q N -0.981 118.820 119.800 0.003 0.000 2.432 244 Q HA 0.048 4.387 4.340 -0.001 0.000 0.205 244 Q C 1.158 177.169 176.000 0.019 0.000 0.945 244 Q CA 0.532 56.341 55.803 0.011 0.000 0.924 244 Q CB 0.753 29.497 28.738 0.010 0.000 1.016 244 Q HN 0.388 nan 8.270 nan 0.000 0.503 245 G N 1.089 109.903 108.800 0.023 0.000 2.176 245 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.253 245 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.253 245 G C 0.574 175.500 174.900 0.043 0.000 0.979 245 G CA 0.393 45.513 45.100 0.033 0.000 0.641 245 G HN 0.350 nan 8.290 nan 0.000 0.530 246 L N 0.667 121.911 121.223 0.036 0.000 1.989 246 L HA 0.130 4.470 4.340 -0.001 0.000 0.211 246 L C 2.790 179.695 176.870 0.060 0.000 1.071 246 L CA 2.705 57.567 54.840 0.037 0.000 0.749 246 L CB -0.461 41.606 42.059 0.014 0.000 0.890 246 L HN 0.382 nan 8.230 nan 0.000 0.431 247 L N -0.484 120.786 121.223 0.077 0.000 2.042 247 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 247 L C 2.272 179.263 176.870 0.201 0.000 1.076 247 L CA 1.517 56.451 54.840 0.157 0.000 0.749 247 L CB -1.059 41.120 42.059 0.200 0.000 0.893 247 L HN 0.374 nan 8.230 nan 0.000 0.432 248 D N 0.033 120.513 120.400 0.133 0.000 2.178 248 D HA -0.183 4.457 4.640 -0.001 0.000 0.202 248 D C 2.107 178.489 176.300 0.137 0.000 0.974 248 D CA 1.059 55.130 54.000 0.118 0.000 0.841 248 D CB 0.031 40.876 40.800 0.074 0.000 0.953 248 D HN 0.329 nan 8.370 nan 0.000 0.478 249 K N 0.847 121.318 120.400 0.119 0.000 2.057 249 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 249 K C 2.321 179.013 176.600 0.153 0.000 1.050 249 K CA 0.477 56.829 56.287 0.109 0.000 0.935 249 K CB -0.047 32.496 32.500 0.071 0.000 0.715 249 K HN 0.065 nan 8.250 nan 0.000 0.439 250 L N 1.001 122.338 121.223 0.191 0.000 2.083 250 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 250 L C 2.690 179.918 176.870 0.595 0.000 1.083 250 L CA 1.321 56.341 54.840 0.301 0.000 0.752 250 L CB -0.347 41.752 42.059 0.067 0.000 0.899 250 L HN 0.262 nan 8.230 nan 0.000 0.433 251 K N 0.077 120.801 120.400 0.540 0.000 2.057 251 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 251 K C 1.916 178.752 176.600 0.394 0.000 1.050 251 K CA 1.200 57.740 56.287 0.421 0.000 0.935 251 K CB 0.087 32.581 32.500 -0.010 0.000 0.715 251 K HN 0.266 nan 8.250 nan 0.000 0.439 252 N N 1.287 120.173 118.700 0.309 0.000 2.188 252 N HA -0.176 4.563 4.740 -0.001 0.000 0.184 252 N C 1.581 177.227 175.510 0.228 0.000 1.018 252 N CA 0.986 54.235 53.050 0.332 0.000 0.858 252 N CB -0.090 38.545 38.487 0.246 0.000 0.989 252 N HN 0.284 nan 8.380 nan 0.000 0.426 253 K N 0.057 120.533 120.400 0.126 0.000 2.009 253 K HA -0.147 4.172 4.320 -0.001 0.000 0.210 253 K C 1.415 177.868 176.600 -0.246 0.000 1.049 253 K CA 1.399 57.602 56.287 -0.140 0.000 0.929 253 K CB -0.155 32.154 32.500 -0.318 0.000 0.714 253 K HN 0.183 nan 8.250 nan 0.000 0.440 254 W N -1.133 120.312 121.300 0.242 0.000 3.003 254 W HA 0.062 4.721 4.660 -0.001 0.000 0.257 254 W C 1.800 178.320 176.519 0.003 0.000 1.308 254 W CA -0.663 56.753 57.345 0.118 0.000 1.529 254 W CB 0.120 29.635 29.460 0.090 0.000 1.115 254 W HN 0.230 nan 8.180 nan 0.000 0.659 255 W N -2.356 118.925 121.300 -0.033 0.000 2.922 255 W HA 0.005 4.665 4.660 -0.000 0.000 0.260 255 W C 1.226 177.437 176.519 -0.513 0.000 1.088 255 W CA 0.711 57.837 57.345 -0.365 0.000 1.694 255 W CB -0.463 28.445 29.460 -0.920 0.000 1.064 255 W HN -0.114 nan 8.180 nan 0.000 0.611 256 Y N -0.103 120.407 120.300 0.351 0.000 2.581 256 Y HA 0.068 4.618 4.550 -0.001 0.000 0.271 256 Y C 1.827 177.792 175.900 0.108 0.000 1.100 256 Y CA -0.068 58.150 58.100 0.196 0.000 1.281 256 Y CB -1.031 37.530 38.460 0.168 0.000 1.237 256 Y HN -0.262 nan 8.280 nan 0.000 0.514 257 D N 1.133 121.650 120.400 0.194 0.000 2.172 257 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 257 D C 0.745 177.076 176.300 0.052 0.000 0.999 257 D CA 1.672 55.725 54.000 0.088 0.000 0.856 257 D CB -0.117 40.686 40.800 0.005 0.000 0.934 257 D HN 0.309 nan 8.370 nan 0.000 0.453 258 K N -0.061 120.366 120.400 0.044 0.000 2.792 258 K HA 0.305 4.624 4.320 -0.001 0.000 0.207 258 K C 0.389 177.016 176.600 0.046 0.000 1.103 258 K CA -0.312 55.993 56.287 0.030 0.000 1.048 258 K CB 1.496 33.994 32.500 -0.003 0.000 0.777 258 K HN -0.039 nan 8.250 nan 0.000 0.468 259 G N 0.968 109.815 108.800 0.079 0.000 2.484 259 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.235 259 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.235 259 G C 0.162 175.084 174.900 0.037 0.000 1.282 259 G CA -0.128 45.012 45.100 0.067 0.000 0.857 259 G HN 0.344 nan 8.290 nan 0.000 0.571 260 E N 0.148 120.351 120.200 0.005 0.000 2.476 260 E HA 0.082 4.432 4.350 -0.001 0.000 0.196 260 E C 0.420 177.025 176.600 0.007 0.000 1.029 260 E CA -0.144 56.257 56.400 0.002 0.000 0.896 260 E CB 0.438 30.128 29.700 -0.017 0.000 1.012 260 E HN 0.359 nan 8.360 nan 0.000 0.475 261 c N 1.092 119.703 118.600 0.019 0.000 2.638 261 c HA 0.552 5.121 4.570 -0.001 0.000 0.282 261 c C 0.913 175.023 174.090 0.032 0.000 1.473 261 c CA -0.302 56.041 56.329 0.022 0.000 1.781 261 c CB -0.871 41.652 42.510 0.021 0.000 2.780 261 c HN 0.562 nan 8.230 nan 0.000 0.531 262 G N 0.000 108.820 108.800 0.034 0.000 5.446 262 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 262 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 262 G CA 0.000 45.120 45.100 0.033 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925