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 1h42_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLAGGTG DATA SEQUENCE ITPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGPRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.284 176.300 -0.026 0.000 2.045 9 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 9 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 10 V N 4.083 123.985 119.914 -0.020 0.000 2.470 10 V HA 0.373 4.493 4.120 -0.000 0.000 0.276 10 V C -1.968 174.118 176.094 -0.014 0.000 1.040 10 V CA -0.798 61.491 62.300 -0.019 0.000 1.008 10 V CB 0.790 32.609 31.823 -0.006 0.000 0.990 10 V HN 0.187 nan 8.190 nan 0.000 0.477 11 P HA 0.316 nan 4.420 nan 0.000 0.276 11 P C -0.938 176.368 177.300 0.009 0.000 1.243 11 P CA 0.043 63.139 63.100 -0.007 0.000 0.768 11 P CB 1.119 32.815 31.700 -0.006 0.000 0.856 12 V N -0.266 119.648 119.914 0.001 0.000 2.808 12 V HA 0.451 4.571 4.120 -0.000 0.000 0.308 12 V C 0.040 176.131 176.094 -0.004 0.000 1.099 12 V CA -1.119 61.185 62.300 0.006 0.000 0.920 12 V CB 1.571 33.397 31.823 0.005 0.000 1.014 12 V HN 0.556 nan 8.190 nan 0.000 0.425 13 N N 1.712 120.416 118.700 0.006 0.000 2.725 13 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 13 N C 0.621 176.108 175.510 -0.040 0.000 1.031 13 N CA 0.986 54.037 53.050 0.001 0.000 0.720 13 N CB -0.773 37.712 38.487 -0.003 0.000 0.930 13 N HN 0.848 nan 8.380 nan 0.000 0.543 14 L N -1.656 119.534 121.223 -0.054 0.000 2.201 14 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 14 L C 0.308 176.906 176.870 -0.453 0.000 1.105 14 L CA 1.288 56.001 54.840 -0.212 0.000 0.775 14 L CB -0.088 41.871 42.059 -0.168 0.000 0.913 14 L HN 0.228 nan 8.230 nan 0.000 0.440 15 Y N -1.320 118.985 120.300 0.008 0.000 2.512 15 Y HA 0.575 5.125 4.550 0.001 0.000 0.348 15 Y C -0.078 175.833 175.900 0.018 0.000 0.990 15 Y CA -1.009 57.109 58.100 0.030 0.000 1.033 15 Y CB 1.519 40.021 38.460 0.071 0.000 1.259 15 Y HN -0.193 nan 8.280 nan 0.000 0.461 16 R N 2.294 122.896 120.500 0.169 0.000 2.837 16 R HA 0.379 4.719 4.340 -0.000 0.000 0.271 16 R C -2.079 174.273 176.300 0.085 0.000 0.993 16 R CA -2.071 54.083 56.100 0.090 0.000 0.931 16 R CB 1.580 31.908 30.300 0.046 0.000 1.206 16 R HN 0.304 nan 8.270 nan 0.000 0.474 17 P HA -0.194 nan 4.420 nan 0.000 0.223 17 P C 0.156 177.475 177.300 0.030 0.000 1.144 17 P CA 1.335 64.456 63.100 0.035 0.000 0.783 17 P CB 0.161 31.872 31.700 0.018 0.000 0.771 18 N N 0.572 119.293 118.700 0.035 0.000 2.376 18 N HA -0.006 4.734 4.740 -0.000 0.000 0.177 18 N C 0.587 176.122 175.510 0.041 0.000 1.024 18 N CA 0.573 53.641 53.050 0.029 0.000 0.893 18 N CB -0.025 38.476 38.487 0.023 0.000 0.980 18 N HN -0.021 nan 8.380 nan 0.000 0.439 19 A N 1.522 124.384 122.820 0.071 0.000 3.370 19 A HA 0.413 4.733 4.320 -0.000 0.000 0.295 19 A C -2.634 175.058 177.584 0.180 0.000 1.030 19 A CA -1.046 51.053 52.037 0.103 0.000 0.883 19 A CB 0.740 19.803 19.000 0.105 0.000 1.191 19 A HN 0.139 nan 8.150 nan 0.000 0.507 20 P HA 0.301 nan 4.420 nan 0.000 0.274 20 P C -0.402 176.889 177.300 -0.015 0.000 1.256 20 P CA -0.373 62.785 63.100 0.097 0.000 0.795 20 P CB 0.608 32.315 31.700 0.011 0.000 1.038 21 F N 1.378 121.074 119.950 -0.423 0.000 2.456 21 F HA 0.219 4.747 4.527 0.002 0.000 0.358 21 F C 0.256 175.861 175.800 -0.325 0.000 1.095 21 F CA -0.838 56.751 58.000 -0.685 0.000 1.216 21 F CB 0.032 38.361 39.000 -1.118 0.000 1.125 21 F HN 0.029 nan 8.300 nan 0.000 0.549 22 I N 6.625 126.515 120.570 -1.133 0.000 2.269 22 I HA 0.259 4.428 4.170 -0.000 0.000 0.293 22 I C 0.710 176.110 176.117 -1.195 0.000 1.106 22 I CA -0.182 60.620 61.300 -0.830 0.000 1.248 22 I CB -0.336 37.383 38.000 -0.468 0.000 1.444 22 I HN 0.635 nan 8.210 nan 0.000 0.497 23 G N 5.942 114.297 108.800 -0.742 0.000 2.434 23 G HA2 0.507 4.467 3.960 -0.000 0.000 0.330 23 G HA3 0.507 4.467 3.960 -0.000 0.000 0.330 23 G C -0.367 174.509 174.900 -0.040 0.000 1.155 23 G CA -0.645 44.286 45.100 -0.282 0.000 0.917 23 G HN 0.432 nan 8.290 nan 0.000 0.493 24 K N 0.514 120.949 120.400 0.059 0.000 2.159 24 K HA 0.378 4.698 4.320 -0.000 0.000 0.266 24 K C -0.301 176.361 176.600 0.105 0.000 0.975 24 K CA -0.606 55.719 56.287 0.064 0.000 0.865 24 K CB 2.354 34.869 32.500 0.026 0.000 1.087 24 K HN 0.229 nan 8.250 nan 0.000 0.446 25 V N 5.106 125.038 119.914 0.030 0.000 2.529 25 V HA -0.022 4.097 4.120 -0.000 0.000 0.292 25 V C 1.454 177.472 176.094 -0.127 0.000 1.028 25 V CA 0.501 62.703 62.300 -0.162 0.000 1.074 25 V CB 0.307 31.989 31.823 -0.235 0.000 0.958 25 V HN 0.741 nan 8.190 nan 0.000 0.481 26 I N 2.895 123.368 120.570 -0.161 0.000 2.512 26 I HA 0.069 4.239 4.170 -0.000 0.000 0.247 26 I C 0.905 176.954 176.117 -0.112 0.000 1.094 26 I CA 0.801 62.044 61.300 -0.095 0.000 1.427 26 I CB 0.373 38.340 38.000 -0.054 0.000 1.149 26 I HN 0.776 nan 8.210 nan 0.000 0.438 27 S N -0.320 115.278 115.700 -0.170 0.000 2.556 27 S HA 0.407 4.877 4.470 -0.000 0.000 0.271 27 S C -0.783 173.696 174.600 -0.201 0.000 1.135 27 S CA -0.811 57.308 58.200 -0.135 0.000 0.858 27 S CB 2.054 65.218 63.200 -0.061 0.000 1.114 27 S HN 0.255 nan 8.310 nan 0.000 0.468 28 N N 0.711 119.322 118.700 -0.148 0.000 2.607 28 N HA 0.276 5.016 4.740 -0.000 0.000 0.271 28 N C -1.573 173.885 175.510 -0.087 0.000 1.142 28 N CA -0.186 52.769 53.050 -0.159 0.000 0.810 28 N CB 1.021 39.398 38.487 -0.185 0.000 1.306 28 N HN 0.715 nan 8.380 nan 0.000 0.536 29 E N 2.688 122.865 120.200 -0.039 0.000 2.195 29 E HA 0.399 4.748 4.350 -0.000 0.000 0.271 29 E C -2.489 174.101 176.600 -0.017 0.000 0.923 29 E CA -2.041 54.353 56.400 -0.010 0.000 0.790 29 E CB 2.168 31.888 29.700 0.034 0.000 1.155 29 E HN 0.377 nan 8.360 nan 0.000 0.402 30 P HA 0.066 nan 4.420 nan 0.000 0.276 30 P C -0.121 177.143 177.300 -0.061 0.000 1.230 30 P CA 0.075 63.146 63.100 -0.049 0.000 0.776 30 P CB 1.171 32.843 31.700 -0.047 0.000 0.888 31 L N 2.074 123.244 121.223 -0.087 0.000 2.425 31 L HA 0.131 4.471 4.340 -0.000 0.000 0.215 31 L C 0.846 177.649 176.870 -0.112 0.000 1.065 31 L CA 0.202 54.952 54.840 -0.150 0.000 0.842 31 L CB 0.088 41.992 42.059 -0.258 0.000 1.033 31 L HN 0.092 nan 8.230 nan 0.000 0.474 32 V N 2.713 122.582 119.914 -0.074 0.000 2.415 32 V HA 0.073 4.193 4.120 -0.000 0.000 0.267 32 V C 0.433 176.500 176.094 -0.046 0.000 1.042 32 V CA -0.244 62.023 62.300 -0.054 0.000 1.000 32 V CB 0.353 32.155 31.823 -0.035 0.000 1.015 32 V HN 0.113 nan 8.190 nan 0.000 0.478 33 K N 3.887 124.260 120.400 -0.045 0.000 2.138 33 K HA 0.205 4.524 4.320 -0.000 0.000 0.251 33 K C 0.592 177.175 176.600 -0.028 0.000 1.015 33 K CA -0.369 55.898 56.287 -0.034 0.000 0.917 33 K CB 0.656 33.137 32.500 -0.031 0.000 1.021 33 K HN 0.879 nan 8.250 nan 0.000 0.485 34 E N -0.335 119.853 120.200 -0.021 0.000 2.480 34 E HA 0.174 4.524 4.350 -0.000 0.000 0.258 34 E C 0.535 177.124 176.600 -0.018 0.000 0.984 34 E CA 0.354 56.744 56.400 -0.016 0.000 0.930 34 E CB -0.082 29.611 29.700 -0.011 0.000 0.936 34 E HN 0.743 nan 8.360 nan 0.000 0.466 35 G N 2.275 111.066 108.800 -0.015 0.000 2.201 35 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.212 35 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.212 35 G C 0.449 175.335 174.900 -0.022 0.000 0.994 35 G CA -0.335 44.754 45.100 -0.017 0.000 0.644 35 G HN 0.934 nan 8.290 nan 0.000 0.508 36 G N -0.554 108.231 108.800 -0.024 0.000 2.535 36 G HA2 0.644 4.604 3.960 -0.000 0.000 0.303 36 G HA3 0.644 4.604 3.960 -0.000 0.000 0.303 36 G C -0.144 174.750 174.900 -0.011 0.000 1.237 36 G CA -0.820 44.263 45.100 -0.028 0.000 0.986 36 G HN 0.601 nan 8.290 nan 0.000 0.494 37 I N 0.920 121.485 120.570 -0.008 0.000 2.336 37 I HA 0.542 4.712 4.170 -0.000 0.000 0.292 37 I C 0.865 176.995 176.117 0.021 0.000 0.991 37 I CA 0.314 61.620 61.300 0.011 0.000 1.227 37 I CB 1.016 39.025 38.000 0.015 0.000 1.366 37 I HN 1.008 nan 8.210 nan 0.000 0.466 38 G N 6.099 114.920 108.800 0.034 0.000 2.760 38 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.246 38 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.246 38 G C -0.891 174.027 174.900 0.030 0.000 1.359 38 G CA -0.868 44.261 45.100 0.048 0.000 0.861 38 G HN 0.569 nan 8.290 nan 0.000 0.541 39 I N 0.034 120.623 120.570 0.033 0.000 2.418 39 I HA 0.521 4.691 4.170 -0.000 0.000 0.287 39 I C -0.017 176.099 176.117 -0.002 0.000 1.008 39 I CA -0.979 60.318 61.300 -0.005 0.000 1.104 39 I CB 1.968 39.946 38.000 -0.037 0.000 1.264 39 I HN 0.424 nan 8.210 nan 0.000 0.438 40 V N 5.899 125.803 119.914 -0.017 0.000 2.531 40 V HA 0.465 4.585 4.120 -0.000 0.000 0.301 40 V C -0.514 175.555 176.094 -0.041 0.000 1.034 40 V CA -0.715 61.579 62.300 -0.010 0.000 0.865 40 V CB 1.823 33.653 31.823 0.012 0.000 0.995 40 V HN 0.579 nan 8.190 nan 0.000 0.424 41 Q N 1.745 121.519 119.800 -0.043 0.000 2.342 41 Q HA 0.444 4.783 4.340 -0.000 0.000 0.267 41 Q C -1.027 174.973 176.000 -0.001 0.000 1.038 41 Q CA -0.819 54.953 55.803 -0.052 0.000 0.832 41 Q CB 2.673 31.343 28.738 -0.112 0.000 1.323 41 Q HN 0.836 nan 8.270 nan 0.000 0.448 42 H N 1.887 120.912 119.070 -0.074 0.000 2.705 42 H HA 0.432 4.988 4.556 -0.000 0.000 0.291 42 H C -0.809 174.455 175.328 -0.106 0.000 1.085 42 H CA -0.031 56.000 56.048 -0.029 0.000 1.357 42 H CB -0.013 29.778 29.762 0.049 0.000 1.419 42 H HN 0.409 nan 8.280 nan 0.000 0.462 43 I N 4.980 125.309 120.570 -0.401 0.000 2.389 43 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 43 I C -0.248 175.463 176.117 -0.676 0.000 0.999 43 I CA -0.705 60.283 61.300 -0.520 0.000 1.129 43 I CB 1.504 39.171 38.000 -0.555 0.000 1.288 43 I HN 0.423 nan 8.210 nan 0.000 0.444 44 K N 6.126 126.160 120.400 -0.610 0.000 2.206 44 K HA 0.659 4.978 4.320 -0.000 0.000 0.264 44 K C -1.524 174.774 176.600 -0.503 0.000 0.967 44 K CA -0.393 55.649 56.287 -0.408 0.000 0.844 44 K CB 1.080 33.485 32.500 -0.159 0.000 1.099 44 K HN 0.325 nan 8.250 nan 0.000 0.441 45 F N 1.174 121.082 119.950 -0.070 0.000 2.538 45 F HA 0.261 4.788 4.527 -0.001 0.000 0.325 45 F C 0.268 176.081 175.800 0.022 0.000 1.066 45 F CA -0.937 57.044 58.000 -0.033 0.000 0.946 45 F CB 1.398 40.375 39.000 -0.039 0.000 1.199 45 F HN 0.418 nan 8.300 nan 0.000 0.473 46 D N 1.917 122.469 120.400 0.253 0.000 2.249 46 D HA 0.306 4.946 4.640 -0.000 0.000 0.246 46 D C 0.217 176.698 176.300 0.302 0.000 1.114 46 D CA 0.091 54.214 54.000 0.205 0.000 0.854 46 D CB 1.249 42.137 40.800 0.146 0.000 1.132 46 D HN 0.523 nan 8.370 nan 0.000 0.461 47 L N 2.509 123.859 121.223 0.212 0.000 2.693 47 L HA 0.089 4.429 4.340 -0.000 0.000 0.235 47 L C 0.977 177.875 176.870 0.047 0.000 1.127 47 L CA -0.093 54.803 54.840 0.092 0.000 0.914 47 L CB 0.177 42.211 42.059 -0.042 0.000 1.193 47 L HN 0.392 nan 8.230 nan 0.000 0.502 48 T N -2.086 112.561 114.554 0.154 0.000 2.930 48 T HA 0.430 4.780 4.350 -0.000 0.000 0.306 48 T C 1.249 176.086 174.700 0.229 0.000 1.045 48 T CA 0.422 62.603 62.100 0.135 0.000 1.134 48 T CB 1.644 70.575 68.868 0.106 0.000 0.961 48 T HN 0.395 nan 8.240 nan 0.000 0.545 49 G N 1.193 110.097 108.800 0.174 0.000 2.232 49 G HA2 0.125 4.085 3.960 -0.000 0.000 0.226 49 G HA3 0.125 4.085 3.960 -0.000 0.000 0.226 49 G C 0.319 175.380 174.900 0.269 0.000 0.996 49 G CA -0.098 45.136 45.100 0.224 0.000 0.626 49 G HN 1.482 nan 8.290 nan 0.000 0.509 50 G N -0.377 108.512 108.800 0.149 0.000 2.921 50 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 50 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 50 G C -0.172 174.693 174.900 -0.058 0.000 1.370 50 G CA 0.444 45.580 45.100 0.059 0.000 0.847 50 G HN 0.915 nan 8.290 nan 0.000 0.532 51 N N 0.153 118.877 118.700 0.041 0.000 2.401 51 N HA 0.100 4.840 4.740 -0.000 0.000 0.264 51 N C -0.063 175.459 175.510 0.020 0.000 1.238 51 N CA -0.518 52.535 53.050 0.004 0.000 0.889 51 N CB 0.619 39.099 38.487 -0.011 0.000 1.196 51 N HN 0.289 nan 8.380 nan 0.000 0.511 52 L N 1.487 122.708 121.223 -0.004 0.000 2.600 52 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 52 L C -0.381 176.538 176.870 0.081 0.000 1.139 52 L CA 0.647 55.514 54.840 0.045 0.000 0.933 52 L CB -0.123 41.863 42.059 -0.122 0.000 1.266 52 L HN 0.161 nan 8.230 nan 0.000 0.471 53 K N 6.084 126.537 120.400 0.088 0.000 2.156 53 K HA 0.557 4.877 4.320 -0.000 0.000 0.250 53 K C -1.003 175.690 176.600 0.154 0.000 0.955 53 K CA -0.559 55.769 56.287 0.068 0.000 0.855 53 K CB 2.478 34.961 32.500 -0.028 0.000 1.101 53 K HN 0.492 nan 8.250 nan 0.000 0.434 54 Y N -1.308 118.953 120.300 -0.064 0.000 2.609 54 Y HA 0.626 5.175 4.550 -0.001 0.000 0.336 54 Y C -0.624 175.219 175.900 -0.094 0.000 1.129 54 Y CA -1.479 56.580 58.100 -0.067 0.000 1.040 54 Y CB 0.690 39.113 38.460 -0.061 0.000 1.310 54 Y HN 0.584 nan 8.280 nan 0.000 0.460 55 I N -1.346 119.207 120.570 -0.027 0.000 3.436 55 I HA 0.773 4.943 4.170 -0.000 0.000 0.300 55 I C -0.880 175.235 176.117 -0.004 0.000 1.131 55 I CA -1.561 59.662 61.300 -0.128 0.000 1.001 55 I CB 1.902 39.821 38.000 -0.136 0.000 1.305 55 I HN 0.539 nan 8.210 nan 0.000 0.494 56 E N 1.069 121.231 120.200 -0.063 0.000 2.344 56 E HA 0.460 4.810 4.350 -0.000 0.000 0.270 56 E C 0.660 177.298 176.600 0.064 0.000 1.021 56 E CA 1.090 57.478 56.400 -0.020 0.000 0.887 56 E CB 0.789 30.470 29.700 -0.031 0.000 0.997 56 E HN 0.971 nan 8.360 nan 0.000 0.429 57 G N 2.263 111.077 108.800 0.023 0.000 2.194 57 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 57 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 57 G C 0.264 175.194 174.900 0.049 0.000 0.987 57 G CA -0.083 45.065 45.100 0.079 0.000 0.635 57 G HN 0.453 nan 8.290 nan 0.000 0.520 58 Q N 0.225 120.048 119.800 0.039 0.000 2.316 58 Q HA 0.674 5.014 4.340 -0.000 0.000 0.215 58 Q C -0.098 175.898 176.000 -0.006 0.000 1.020 58 Q CA 0.138 55.961 55.803 0.034 0.000 0.970 58 Q CB 1.143 29.916 28.738 0.058 0.000 1.187 58 Q HN 0.275 nan 8.270 nan 0.000 0.546 59 S N 0.108 115.799 115.700 -0.016 0.000 2.600 59 S HA 0.696 5.166 4.470 -0.000 0.000 0.300 59 S C -0.573 173.993 174.600 -0.057 0.000 1.087 59 S CA -0.762 57.411 58.200 -0.045 0.000 0.965 59 S CB 1.007 64.177 63.200 -0.050 0.000 1.089 59 S HN 0.516 nan 8.310 nan 0.000 0.496 60 I N -1.255 119.275 120.570 -0.066 0.000 2.785 60 I HA 0.917 5.087 4.170 -0.000 0.000 0.302 60 I C 0.161 176.266 176.117 -0.020 0.000 1.069 60 I CA -1.172 60.089 61.300 -0.065 0.000 1.045 60 I CB 1.631 39.547 38.000 -0.140 0.000 1.236 60 I HN 0.651 nan 8.210 nan 0.000 0.429 61 G N 4.708 113.498 108.800 -0.016 0.000 2.377 61 G HA2 0.619 4.579 3.960 -0.000 0.000 0.299 61 G HA3 0.619 4.579 3.960 -0.000 0.000 0.299 61 G C -0.596 174.319 174.900 0.025 0.000 1.150 61 G CA -0.501 44.607 45.100 0.013 0.000 0.847 61 G HN 0.441 nan 8.290 nan 0.000 0.501 62 I N 2.336 122.972 120.570 0.110 0.000 2.389 62 I HA 0.310 4.479 4.170 -0.000 0.000 0.288 62 I C -0.140 176.036 176.117 0.099 0.000 0.999 62 I CA -0.813 60.540 61.300 0.090 0.000 1.129 62 I CB 1.657 39.740 38.000 0.139 0.000 1.288 62 I HN 0.316 nan 8.210 nan 0.000 0.444 63 I N 8.444 129.038 120.570 0.039 0.000 2.297 63 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 63 I C -1.967 174.116 176.117 -0.056 0.000 1.033 63 I CA -1.612 59.688 61.300 0.001 0.000 1.253 63 I CB 1.085 39.072 38.000 -0.022 0.000 1.396 63 I HN 0.267 nan 8.210 nan 0.000 0.476 64 P HA 0.271 nan 4.420 nan 0.000 0.274 64 P C -2.589 174.488 177.300 -0.371 0.000 1.231 64 P CA -1.445 61.412 63.100 -0.405 0.000 0.790 64 P CB 0.132 31.682 31.700 -0.250 0.000 0.951 65 P HA 0.265 nan 4.420 nan 0.000 0.276 65 P C 0.494 177.683 177.300 -0.185 0.000 1.252 65 P CA 0.583 63.515 63.100 -0.281 0.000 0.802 65 P CB 0.299 31.837 31.700 -0.270 0.000 1.035 66 G N -0.376 108.355 108.800 -0.115 0.000 2.593 66 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.237 66 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.237 66 G C -0.480 174.384 174.900 -0.060 0.000 1.312 66 G CA -0.099 44.955 45.100 -0.076 0.000 0.896 66 G HN 0.761 nan 8.290 nan 0.000 0.574 67 V N -1.774 118.114 119.914 -0.042 0.000 3.046 67 V HA 0.857 4.976 4.120 -0.000 0.000 0.316 67 V C 0.358 176.440 176.094 -0.019 0.000 1.104 67 V CA 0.179 62.462 62.300 -0.028 0.000 1.006 67 V CB 1.744 33.555 31.823 -0.020 0.000 1.058 67 V HN 1.412 nan 8.190 nan 0.000 0.440 68 D N 1.156 121.550 120.400 -0.010 0.000 2.469 68 D HA 0.203 4.843 4.640 -0.000 0.000 0.278 68 D C 0.974 177.276 176.300 0.003 0.000 1.231 68 D CA -0.126 53.874 54.000 0.001 0.000 1.075 68 D CB 0.404 41.208 40.800 0.006 0.000 1.121 68 D HN 0.754 nan 8.370 nan 0.000 0.571 69 K N -1.271 119.134 120.400 0.009 0.000 2.365 69 K HA 0.013 4.333 4.320 -0.000 0.000 0.199 69 K C 0.586 177.190 176.600 0.006 0.000 1.045 69 K CA 0.655 56.947 56.287 0.009 0.000 0.962 69 K CB -0.285 32.224 32.500 0.015 0.000 0.759 69 K HN 0.137 nan 8.250 nan 0.000 0.469 70 N N 0.458 119.161 118.700 0.005 0.000 2.236 70 N HA 0.057 4.796 4.740 -0.000 0.000 0.196 70 N C 0.664 176.174 175.510 0.000 0.000 1.114 70 N CA 0.834 53.886 53.050 0.003 0.000 0.859 70 N CB 1.274 39.764 38.487 0.004 0.000 0.982 70 N HN 0.536 nan 8.380 nan 0.000 0.493 71 G N 0.811 109.610 108.800 -0.002 0.000 2.176 71 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 71 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 71 G C 0.119 175.015 174.900 -0.007 0.000 0.979 71 G CA -0.004 45.093 45.100 -0.005 0.000 0.641 71 G HN 0.175 nan 8.290 nan 0.000 0.530 72 K N 1.003 121.399 120.400 -0.006 0.000 2.174 72 K HA 0.410 4.729 4.320 -0.000 0.000 0.275 72 K C -2.455 174.138 176.600 -0.012 0.000 1.015 72 K CA -1.847 54.436 56.287 -0.008 0.000 0.933 72 K CB 1.247 33.744 32.500 -0.005 0.000 1.025 72 K HN 0.009 nan 8.250 nan 0.000 0.463 73 P HA -0.057 nan 4.420 nan 0.000 0.264 73 P C -0.389 176.898 177.300 -0.022 0.000 1.183 73 P CA 0.311 63.397 63.100 -0.023 0.000 0.763 73 P CB 0.443 32.130 31.700 -0.022 0.000 0.807 74 E N 3.150 123.331 120.200 -0.031 0.000 2.384 74 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 74 E C 0.356 176.943 176.600 -0.020 0.000 1.012 74 E CA 0.103 56.487 56.400 -0.027 0.000 0.901 74 E CB 0.539 30.213 29.700 -0.043 0.000 0.967 74 E HN 0.294 nan 8.360 nan 0.000 0.435 75 K N 1.577 121.971 120.400 -0.009 0.000 2.102 75 K HA 0.217 4.537 4.320 -0.000 0.000 0.244 75 K C 0.465 177.065 176.600 -0.000 0.000 1.021 75 K CA -0.646 55.637 56.287 -0.006 0.000 0.913 75 K CB 0.326 32.824 32.500 -0.004 0.000 1.062 75 K HN 0.325 nan 8.250 nan 0.000 0.485 76 L N -0.545 120.678 121.223 0.000 0.000 2.461 76 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 76 L C -0.146 176.721 176.870 -0.006 0.000 1.197 76 L CA -0.048 54.797 54.840 0.009 0.000 0.836 76 L CB 0.105 42.165 42.059 0.003 0.000 1.105 76 L HN 0.279 nan 8.230 nan 0.000 0.477 77 R N 2.650 123.156 120.500 0.010 0.000 2.562 77 R HA 0.668 5.008 4.340 -0.000 0.000 0.298 77 R C -0.997 175.157 176.300 -0.244 0.000 0.961 77 R CA -0.564 55.465 56.100 -0.118 0.000 0.881 77 R CB 1.578 31.828 30.300 -0.084 0.000 1.159 77 R HN 0.693 nan 8.270 nan 0.000 0.450 78 L N 4.077 125.077 121.223 -0.371 0.000 2.331 78 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 78 L C -0.735 175.742 176.870 -0.655 0.000 1.106 78 L CA -0.186 54.448 54.840 -0.343 0.000 0.824 78 L CB 0.371 42.292 42.059 -0.230 0.000 1.142 78 L HN 0.514 nan 8.230 nan 0.000 0.443 79 Y N 0.735 120.955 120.300 -0.133 0.000 2.391 79 Y HA 0.265 4.814 4.550 -0.001 0.000 0.341 79 Y C 0.453 176.268 175.900 -0.140 0.000 0.965 79 Y CA -0.730 57.280 58.100 -0.150 0.000 1.067 79 Y CB 2.019 40.415 38.460 -0.107 0.000 1.199 79 Y HN 0.472 nan 8.280 nan 0.000 0.450 80 S N 3.690 119.373 115.700 -0.027 0.000 2.549 80 S HA 0.275 4.744 4.470 -0.000 0.000 0.283 80 S C 0.070 174.644 174.600 -0.043 0.000 1.320 80 S CA -0.482 57.695 58.200 -0.039 0.000 1.058 80 S CB 0.038 63.218 63.200 -0.032 0.000 0.882 80 S HN 0.424 nan 8.310 nan 0.000 0.498 81 I N 2.356 122.872 120.570 -0.089 0.000 2.556 81 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 81 I C 1.195 177.224 176.117 -0.148 0.000 1.114 81 I CA -0.180 61.040 61.300 -0.134 0.000 1.418 81 I CB 0.752 38.648 38.000 -0.173 0.000 1.394 81 I HN 0.817 nan 8.210 nan 0.000 0.552 82 A N 4.501 127.233 122.820 -0.147 0.000 2.147 82 A HA 0.097 4.416 4.320 -0.000 0.000 0.211 82 A C 0.999 178.423 177.584 -0.267 0.000 1.160 82 A CA 0.281 52.197 52.037 -0.203 0.000 0.781 82 A CB -0.128 18.824 19.000 -0.079 0.000 0.842 82 A HN 0.720 nan 8.150 nan 0.000 0.475 83 S N -0.152 115.472 115.700 -0.126 0.000 2.651 83 S HA 0.517 4.986 4.470 -0.000 0.000 0.291 83 S C 0.412 175.032 174.600 0.034 0.000 1.141 83 S CA 0.096 58.272 58.200 -0.041 0.000 1.027 83 S CB 0.885 64.151 63.200 0.110 0.000 1.043 83 S HN 0.593 nan 8.310 nan 0.000 0.530 84 T N -1.081 113.476 114.554 0.006 0.000 2.667 84 T HA 0.175 4.525 4.350 -0.000 0.000 0.305 84 T C 1.489 176.098 174.700 -0.150 0.000 1.022 84 T CA -0.289 61.782 62.100 -0.049 0.000 0.995 84 T CB 0.092 68.938 68.868 -0.036 0.000 1.026 84 T HN 0.874 nan 8.240 nan 0.000 0.527 85 R N 0.031 120.242 120.500 -0.481 0.000 2.200 85 R HA -0.146 4.193 4.340 -0.000 0.000 0.234 85 R C 1.530 177.424 176.300 -0.678 0.000 1.127 85 R CA 1.560 57.110 56.100 -0.917 0.000 0.989 85 R CB -0.726 29.103 30.300 -0.784 0.000 0.869 85 R HN 0.710 nan 8.270 nan 0.000 0.459 86 H N 0.271 119.213 119.070 -0.214 0.000 2.563 86 H HA 0.264 4.819 4.556 -0.003 0.000 0.264 86 H C 1.110 176.443 175.328 0.008 0.000 0.957 86 H CA 0.758 56.751 56.048 -0.091 0.000 1.173 86 H CB 0.467 30.204 29.762 -0.043 0.000 1.420 86 H HN 0.504 nan 8.280 nan 0.000 0.551 87 G N 1.151 110.055 108.800 0.174 0.000 2.781 87 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.683 87 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.683 87 G C 0.136 175.150 174.900 0.189 0.000 1.390 87 G CA -0.058 45.167 45.100 0.209 0.000 0.850 87 G HN 0.210 nan 8.290 nan 0.000 0.557 88 D N 0.030 120.541 120.400 0.185 0.000 2.263 88 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 88 D C 1.576 177.979 176.300 0.171 0.000 0.971 88 D CA 1.545 55.672 54.000 0.211 0.000 0.867 88 D CB 0.072 41.013 40.800 0.234 0.000 0.929 88 D HN 0.520 nan 8.370 nan 0.000 0.492 89 D N -0.098 120.380 120.400 0.131 0.000 2.363 89 D HA 0.033 4.672 4.640 -0.000 0.000 0.214 89 D C 0.418 176.760 176.300 0.069 0.000 1.093 89 D CA -0.057 53.998 54.000 0.091 0.000 0.837 89 D CB 1.428 42.272 40.800 0.074 0.000 0.948 89 D HN -0.146 nan 8.370 nan 0.000 0.507 90 V N 2.614 122.582 119.914 0.090 0.000 5.820 90 V HA -0.258 3.862 4.120 -0.000 0.000 0.300 90 V C 0.475 176.564 176.094 -0.007 0.000 0.585 90 V CA 1.490 63.819 62.300 0.049 0.000 0.629 90 V CB -1.756 30.068 31.823 0.001 0.000 0.291 90 V HN 0.377 nan 8.190 nan 0.000 0.887 91 D N -1.863 118.560 120.400 0.039 0.000 2.520 91 D HA 0.151 4.790 4.640 -0.000 0.000 0.223 91 D C 0.475 176.801 176.300 0.043 0.000 1.186 91 D CA 0.382 54.397 54.000 0.024 0.000 0.821 91 D CB 0.179 41.000 40.800 0.036 0.000 1.072 91 D HN 0.515 nan 8.370 nan 0.000 0.518 92 D N 0.510 120.959 120.400 0.083 0.000 2.870 92 D HA -0.182 4.458 4.640 -0.000 0.000 0.228 92 D C 0.588 176.933 176.300 0.074 0.000 1.147 92 D CA 0.723 54.775 54.000 0.086 0.000 0.757 92 D CB -0.889 39.956 40.800 0.075 0.000 1.091 92 D HN 0.461 nan 8.370 nan 0.000 0.429 93 K N -0.848 119.607 120.400 0.092 0.000 2.450 93 K HA 0.067 4.386 4.320 -0.000 0.000 0.206 93 K C 0.902 177.573 176.600 0.117 0.000 1.148 93 K CA 0.614 56.954 56.287 0.088 0.000 1.014 93 K CB 1.228 33.771 32.500 0.073 0.000 0.966 93 K HN 0.318 nan 8.250 nan 0.000 0.566 94 T N -1.893 112.752 114.554 0.152 0.000 2.907 94 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 94 T C -0.872 173.962 174.700 0.223 0.000 1.066 94 T CA -0.799 61.401 62.100 0.168 0.000 1.012 94 T CB 1.946 70.893 68.868 0.133 0.000 1.184 94 T HN 0.037 nan 8.240 nan 0.000 0.522 95 I N 0.536 121.195 120.570 0.148 0.000 2.722 95 I HA 0.624 4.794 4.170 -0.000 0.000 0.295 95 I C -1.086 175.074 176.117 0.071 0.000 1.161 95 I CA -0.436 60.868 61.300 0.006 0.000 1.032 95 I CB 2.237 40.054 38.000 -0.305 0.000 1.244 95 I HN 0.848 nan 8.210 nan 0.000 0.421 96 S N 6.534 122.217 115.700 -0.029 0.000 2.566 96 S HA 0.749 5.219 4.470 -0.000 0.000 0.298 96 S C -0.841 173.682 174.600 -0.129 0.000 1.083 96 S CA -0.650 57.475 58.200 -0.126 0.000 0.978 96 S CB 1.930 64.955 63.200 -0.291 0.000 1.073 96 S HN 0.429 nan 8.310 nan 0.000 0.491 97 L N 0.807 121.938 121.223 -0.153 0.000 2.309 97 L HA 0.675 5.015 4.340 -0.000 0.000 0.261 97 L C -0.912 175.900 176.870 -0.097 0.000 1.021 97 L CA -0.809 53.983 54.840 -0.079 0.000 0.823 97 L CB 2.013 44.068 42.059 -0.005 0.000 1.366 97 L HN 0.741 nan 8.230 nan 0.000 0.423 98 C N 2.530 121.845 119.300 0.026 0.000 2.437 98 C HA 0.672 5.132 4.460 -0.000 0.000 0.307 98 C C -0.564 174.482 174.990 0.093 0.000 1.093 98 C CA -0.351 58.737 59.018 0.116 0.000 1.463 98 C CB -0.090 27.801 27.740 0.251 0.000 1.926 98 C HN 0.470 nan 8.230 nan 0.000 0.420 99 V N 6.815 126.742 119.914 0.022 0.000 2.357 99 V HA 0.493 4.613 4.120 -0.000 0.000 0.284 99 V C 0.358 176.483 176.094 0.052 0.000 1.018 99 V CA -0.422 61.889 62.300 0.017 0.000 0.841 99 V CB 1.289 33.008 31.823 -0.173 0.000 0.991 99 V HN 0.808 nan 8.190 nan 0.000 0.437 100 R N 3.429 124.005 120.500 0.126 0.000 2.390 100 R HA 0.272 4.611 4.340 -0.000 0.000 0.291 100 R C 0.146 176.521 176.300 0.125 0.000 1.070 100 R CA -0.382 55.789 56.100 0.119 0.000 1.014 100 R CB 0.750 31.145 30.300 0.158 0.000 1.007 100 R HN 0.808 nan 8.270 nan 0.000 0.466 101 Q N 4.316 124.174 119.800 0.097 0.000 2.296 101 Q HA 0.066 4.406 4.340 -0.000 0.000 0.263 101 Q C -0.933 175.178 176.000 0.185 0.000 1.026 101 Q CA -0.386 55.499 55.803 0.136 0.000 0.912 101 Q CB 0.797 29.600 28.738 0.109 0.000 1.198 101 Q HN 0.465 nan 8.270 nan 0.000 0.407 102 L N 5.909 127.263 121.223 0.217 0.000 2.369 102 L HA 0.182 4.521 4.340 -0.000 0.000 0.279 102 L C -0.821 176.179 176.870 0.217 0.000 1.108 102 L CA 0.669 55.648 54.840 0.232 0.000 0.852 102 L CB 0.419 42.631 42.059 0.256 0.000 1.169 102 L HN 0.656 nan 8.230 nan 0.000 0.452 103 E N 4.485 124.779 120.200 0.157 0.000 2.292 103 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 103 E C -1.515 175.125 176.600 0.066 0.000 0.881 103 E CA -0.792 55.560 56.400 -0.081 0.000 0.754 103 E CB 1.557 31.149 29.700 -0.179 0.000 1.201 103 E HN 0.536 nan 8.360 nan 0.000 0.425 104 Y N -0.150 120.030 120.300 -0.199 0.000 3.141 104 Y HA 0.503 5.053 4.550 -0.001 0.000 0.290 104 Y C -0.298 175.496 175.900 -0.176 0.000 1.817 104 Y CA -1.448 56.573 58.100 -0.133 0.000 1.067 104 Y CB 0.328 38.743 38.460 -0.075 0.000 1.645 104 Y HN 0.551 nan 8.280 nan 0.000 0.470 105 K N -0.184 120.331 120.400 0.192 0.000 2.488 105 K HA 0.328 4.648 4.320 -0.000 0.000 0.255 105 K C -0.028 176.541 176.600 -0.051 0.000 1.036 105 K CA -0.331 55.993 56.287 0.063 0.000 0.990 105 K CB 0.547 33.132 32.500 0.142 0.000 1.304 105 K HN 0.842 nan 8.250 nan 0.000 0.505 106 H N -0.471 118.619 119.070 0.033 0.000 2.520 106 H HA 0.074 4.630 4.556 -0.000 0.000 0.279 106 H C -1.187 174.158 175.328 0.028 0.000 0.990 106 H CA 0.046 56.103 56.048 0.014 0.000 1.288 106 H CB -0.210 29.556 29.762 0.006 0.000 1.446 106 H HN 0.498 nan 8.280 nan 0.000 0.538 107 P HA 0.139 nan 4.420 nan 0.000 0.214 107 P C -0.090 177.265 177.300 0.092 0.000 1.807 107 P CA 0.470 63.629 63.100 0.098 0.000 0.921 107 P CB 0.075 31.821 31.700 0.076 0.000 1.835 108 E N 0.253 120.513 120.200 0.099 0.000 4.090 108 E HA 0.122 4.471 4.350 -0.000 0.000 0.235 108 E C -0.883 175.762 176.600 0.075 0.000 1.187 108 E CA -0.454 56.018 56.400 0.120 0.000 1.308 108 E CB 0.361 30.215 29.700 0.257 0.000 1.222 108 E HN 0.044 nan 8.360 nan 0.000 0.414 109 S N 0.145 115.874 115.700 0.048 0.000 3.441 109 S HA -0.096 4.374 4.470 -0.000 0.000 0.521 109 S C 0.338 174.937 174.600 -0.001 0.000 0.703 109 S CA 1.333 59.550 58.200 0.027 0.000 1.346 109 S CB -0.978 62.240 63.200 0.030 0.000 1.241 109 S HN 1.043 nan 8.310 nan 0.000 0.764 110 G N 3.883 112.684 108.800 0.003 0.000 2.428 110 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.202 110 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.202 110 G C -0.078 174.810 174.900 -0.020 0.000 1.247 110 G CA 0.443 45.533 45.100 -0.016 0.000 1.020 110 G HN 0.633 nan 8.290 nan 0.000 0.529 111 E N -1.033 119.124 120.200 -0.072 0.000 2.176 111 E HA 0.286 4.636 4.350 -0.000 0.000 0.194 111 E C 0.445 176.741 176.600 -0.506 0.000 0.947 111 E CA 0.977 57.294 56.400 -0.138 0.000 0.960 111 E CB 0.536 30.239 29.700 0.005 0.000 1.002 111 E HN 0.439 nan 8.360 nan 0.000 0.479 112 T N 1.692 116.023 114.554 -0.372 0.000 2.812 112 T HA 0.455 4.805 4.350 -0.000 0.000 0.282 112 T C -0.718 173.673 174.700 -0.514 0.000 0.990 112 T CA -0.576 61.223 62.100 -0.501 0.000 0.960 112 T CB 1.967 70.571 68.868 -0.441 0.000 0.948 112 T HN -0.160 nan 8.240 nan 0.000 0.438 113 V N 3.852 123.327 119.914 -0.730 0.000 2.435 113 V HA 0.460 4.579 4.120 -0.000 0.000 0.290 113 V C -1.047 174.534 176.094 -0.855 0.000 1.030 113 V CA -0.956 60.914 62.300 -0.716 0.000 0.881 113 V CB 0.680 32.001 31.823 -0.837 0.000 0.983 113 V HN 0.782 nan 8.190 nan 0.000 0.445 114 Y N 1.820 121.965 120.300 -0.258 0.000 2.360 114 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 114 Y C 1.023 176.915 175.900 -0.014 0.000 1.039 114 Y CA -0.352 57.685 58.100 -0.105 0.000 1.109 114 Y CB 1.679 40.123 38.460 -0.028 0.000 1.201 114 Y HN 0.773 nan 8.280 nan 0.000 0.458 115 G N 1.562 110.497 108.800 0.225 0.000 2.398 115 G HA2 0.276 4.235 3.960 -0.000 0.000 0.246 115 G HA3 0.276 4.235 3.960 -0.000 0.000 0.246 115 G C 0.717 175.743 174.900 0.209 0.000 1.289 115 G CA -0.456 44.781 45.100 0.229 0.000 0.869 115 G HN 0.639 nan 8.290 nan 0.000 0.543 116 V N 1.990 122.007 119.914 0.170 0.000 2.223 116 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 116 V C 2.910 179.116 176.094 0.187 0.000 1.045 116 V CA 2.183 64.569 62.300 0.143 0.000 1.000 116 V CB -0.830 31.047 31.823 0.090 0.000 0.635 116 V HN 0.871 nan 8.190 nan 0.000 0.445 117 C N 0.647 120.073 119.300 0.209 0.000 2.450 117 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 117 C C 3.281 178.457 174.990 0.310 0.000 1.335 117 C CA 1.212 60.408 59.018 0.296 0.000 1.749 117 C CB -1.080 26.852 27.740 0.321 0.000 1.963 117 C HN 0.787 nan 8.230 nan 0.000 0.501 118 S N -0.897 114.964 115.700 0.270 0.000 2.446 118 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 118 S C 1.579 176.263 174.600 0.139 0.000 1.016 118 S CA 1.711 60.026 58.200 0.192 0.000 0.943 118 S CB -0.794 62.547 63.200 0.236 0.000 0.786 118 S HN 0.623 nan 8.310 nan 0.000 0.508 119 T N 1.176 115.849 114.554 0.199 0.000 2.857 119 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 119 T C 1.410 176.251 174.700 0.236 0.000 1.048 119 T CA 1.279 63.508 62.100 0.215 0.000 1.139 119 T CB -0.583 68.411 68.868 0.209 0.000 0.874 119 T HN 0.570 nan 8.240 nan 0.000 0.455 120 Y N 2.041 122.395 120.300 0.090 0.000 2.097 120 Y HA -0.099 4.450 4.550 -0.001 0.000 0.282 120 Y C 1.923 177.846 175.900 0.038 0.000 1.152 120 Y CA 1.111 59.247 58.100 0.060 0.000 1.136 120 Y CB -0.709 37.777 38.460 0.044 0.000 0.975 120 Y HN 0.116 nan 8.280 nan 0.000 0.498 121 L N -0.247 120.837 121.223 -0.232 0.000 2.056 121 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 121 L C 2.523 179.229 176.870 -0.274 0.000 1.078 121 L CA 1.875 56.490 54.840 -0.375 0.000 0.749 121 L CB -0.859 41.032 42.059 -0.280 0.000 0.901 121 L HN 0.426 nan 8.230 nan 0.000 0.433 122 T N -4.967 109.471 114.554 -0.193 0.000 3.035 122 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 122 T C 1.189 175.673 174.700 -0.359 0.000 1.109 122 T CA 0.995 62.939 62.100 -0.261 0.000 1.119 122 T CB -0.376 68.331 68.868 -0.268 0.000 0.900 122 T HN 0.414 nan 8.240 nan 0.000 0.503 123 H N -0.583 118.407 119.070 -0.134 0.000 2.672 123 H HA 0.514 5.069 4.556 -0.001 0.000 0.277 123 H C 0.233 175.475 175.328 -0.143 0.000 1.074 123 H CA -0.679 55.298 56.048 -0.118 0.000 1.173 123 H CB 0.335 30.043 29.762 -0.090 0.000 1.558 123 H HN 0.325 nan 8.280 nan 0.000 0.539 124 I N 1.985 122.472 120.570 -0.138 0.000 2.588 124 I HA -0.020 4.150 4.170 -0.000 0.000 0.283 124 I C -0.032 176.000 176.117 -0.141 0.000 1.119 124 I CA -0.262 60.921 61.300 -0.196 0.000 1.419 124 I CB 0.512 38.279 38.000 -0.388 0.000 1.394 124 I HN 0.166 nan 8.210 nan 0.000 0.562 125 E N 8.121 128.263 120.200 -0.097 0.000 2.277 125 E HA 0.335 4.685 4.350 -0.000 0.000 0.274 125 E C -2.271 174.274 176.600 -0.091 0.000 1.022 125 E CA -1.894 54.461 56.400 -0.076 0.000 0.853 125 E CB 0.666 30.341 29.700 -0.042 0.000 1.086 125 E HN 0.349 nan 8.360 nan 0.000 0.397 126 P HA 0.007 nan 4.420 nan 0.000 0.262 126 P C 0.661 177.931 177.300 -0.051 0.000 1.182 126 P CA 1.065 64.117 63.100 -0.079 0.000 0.761 126 P CB 0.408 32.069 31.700 -0.065 0.000 0.795 127 G N 1.619 110.393 108.800 -0.043 0.000 2.232 127 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.226 127 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.226 127 G C 0.360 175.251 174.900 -0.016 0.000 0.996 127 G CA -0.095 44.990 45.100 -0.024 0.000 0.626 127 G HN 0.571 nan 8.290 nan 0.000 0.509 128 S N 1.269 116.958 115.700 -0.018 0.000 2.576 128 S HA 0.454 4.924 4.470 -0.000 0.000 0.276 128 S C 0.168 174.781 174.600 0.022 0.000 1.339 128 S CA -0.150 58.053 58.200 0.004 0.000 1.039 128 S CB 1.338 64.541 63.200 0.005 0.000 0.902 128 S HN 0.464 nan 8.310 nan 0.000 0.516 129 E N 1.213 121.428 120.200 0.026 0.000 2.227 129 E HA 0.440 4.790 4.350 -0.000 0.000 0.282 129 E C -1.022 175.607 176.600 0.049 0.000 1.015 129 E CA -0.510 55.892 56.400 0.004 0.000 0.823 129 E CB 1.155 30.832 29.700 -0.037 0.000 1.081 129 E HN 0.256 nan 8.360 nan 0.000 0.396 130 V N 3.142 123.070 119.914 0.023 0.000 2.656 130 V HA 0.251 4.371 4.120 -0.000 0.000 0.307 130 V C -0.364 175.678 176.094 -0.087 0.000 1.051 130 V CA -1.093 61.241 62.300 0.055 0.000 0.893 130 V CB 1.880 33.769 31.823 0.111 0.000 0.999 130 V HN 0.577 nan 8.190 nan 0.000 0.426 131 K N 4.567 124.933 120.400 -0.055 0.000 2.284 131 K HA 0.585 4.904 4.320 -0.000 0.000 0.287 131 K C -0.961 175.577 176.600 -0.103 0.000 1.081 131 K CA -0.003 56.225 56.287 -0.099 0.000 0.910 131 K CB 0.755 33.218 32.500 -0.061 0.000 1.088 131 K HN 0.512 nan 8.250 nan 0.000 0.478 132 I N 2.630 123.119 120.570 -0.135 0.000 2.404 132 I HA 0.174 4.344 4.170 -0.000 0.000 0.293 132 I C 0.447 176.545 176.117 -0.031 0.000 0.992 132 I CA -0.591 60.634 61.300 -0.126 0.000 1.149 132 I CB 1.942 39.848 38.000 -0.157 0.000 1.315 132 I HN 0.591 nan 8.210 nan 0.000 0.446 133 T N 1.818 116.369 114.554 -0.005 0.000 2.912 133 T HA 0.936 5.285 4.350 -0.000 0.000 0.288 133 T C 0.050 174.782 174.700 0.055 0.000 1.030 133 T CA -0.136 62.003 62.100 0.066 0.000 1.020 133 T CB 2.117 71.016 68.868 0.052 0.000 1.056 133 T HN 1.110 nan 8.240 nan 0.000 0.480 134 G N 1.585 110.447 108.800 0.103 0.000 2.297 134 G HA2 0.178 4.137 3.960 -0.000 0.000 0.209 134 G HA3 0.178 4.137 3.960 -0.000 0.000 0.209 134 G C -3.206 171.741 174.900 0.079 0.000 1.267 134 G CA -0.422 44.714 45.100 0.060 0.000 1.127 134 G HN 0.838 nan 8.290 nan 0.000 0.498 135 P HA 0.519 nan 4.420 nan 0.000 0.276 135 P C 0.043 177.357 177.300 0.023 0.000 1.244 135 P CA 0.166 63.282 63.100 0.027 0.000 0.801 135 P CB 1.617 33.352 31.700 0.059 0.000 1.006 136 V N -2.602 117.318 119.914 0.010 0.000 2.960 136 V HA 0.979 5.098 4.120 -0.000 0.000 0.315 136 V C -0.113 175.992 176.094 0.019 0.000 1.087 136 V CA -0.414 61.893 62.300 0.012 0.000 0.982 136 V CB 0.918 32.742 31.823 0.002 0.000 1.039 136 V HN 1.031 nan 8.190 nan 0.000 0.437 137 G N 2.216 111.032 108.800 0.026 0.000 3.069 137 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.686 137 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.686 137 G C -0.614 174.318 174.900 0.053 0.000 1.161 137 G CA -0.152 44.972 45.100 0.041 0.000 0.804 137 G HN 1.036 nan 8.290 nan 0.000 0.608 138 K N 0.455 120.894 120.400 0.065 0.000 2.536 138 K HA 0.184 4.504 4.320 -0.000 0.000 0.203 138 K C 1.267 177.938 176.600 0.119 0.000 1.063 138 K CA 0.100 56.433 56.287 0.077 0.000 1.063 138 K CB 0.993 33.527 32.500 0.056 0.000 0.843 138 K HN 0.411 nan 8.250 nan 0.000 0.521 139 E N 0.511 120.793 120.200 0.136 0.000 2.276 139 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 139 E C 0.865 177.647 176.600 0.303 0.000 0.983 139 E CA 0.919 57.430 56.400 0.186 0.000 0.861 139 E CB 0.479 30.263 29.700 0.140 0.000 0.817 139 E HN 0.021 nan 8.360 nan 0.000 0.485 140 M N 1.312 121.060 119.600 0.247 0.000 2.876 140 M HA 0.280 4.760 4.480 -0.000 0.000 0.367 140 M C -0.711 175.715 176.300 0.209 0.000 1.242 140 M CA -0.173 55.299 55.300 0.287 0.000 0.889 140 M CB 0.267 33.036 32.600 0.281 0.000 1.353 140 M HN -0.014 nan 8.290 nan 0.000 0.511 141 L N 1.049 122.357 121.223 0.142 0.000 2.349 141 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 141 L C 0.121 176.922 176.870 -0.115 0.000 1.115 141 L CA -0.737 54.120 54.840 0.027 0.000 0.820 141 L CB 0.629 42.717 42.059 0.049 0.000 1.135 141 L HN 0.134 nan 8.230 nan 0.000 0.445 142 L N 6.158 127.205 121.223 -0.295 0.000 2.367 142 L HA 0.346 4.686 4.340 -0.000 0.000 0.275 142 L C -1.784 174.915 176.870 -0.284 0.000 1.129 142 L CA -1.104 53.465 54.840 -0.452 0.000 0.839 142 L CB 0.283 42.001 42.059 -0.568 0.000 1.133 142 L HN 0.378 nan 8.230 nan 0.000 0.453 143 P HA 0.081 nan 4.420 nan 0.000 0.272 143 P C -0.646 176.591 177.300 -0.106 0.000 1.223 143 P CA -0.198 62.782 63.100 -0.200 0.000 0.784 143 P CB 0.703 32.199 31.700 -0.341 0.000 0.923 144 D N -0.612 119.764 120.400 -0.039 0.000 2.363 144 D HA -0.054 4.585 4.640 -0.000 0.000 0.220 144 D C 0.317 176.737 176.300 0.200 0.000 0.994 144 D CA 0.868 54.880 54.000 0.020 0.000 0.890 144 D CB 0.006 40.808 40.800 0.004 0.000 0.906 144 D HN 0.404 nan 8.370 nan 0.000 0.530 145 D N 1.085 121.586 120.400 0.169 0.000 2.358 145 D HA 0.026 4.666 4.640 -0.000 0.000 0.258 145 D C -1.616 174.809 176.300 0.209 0.000 1.223 145 D CA -1.699 52.396 54.000 0.159 0.000 0.886 145 D CB 1.950 42.818 40.800 0.114 0.000 1.120 145 D HN -0.050 nan 8.370 nan 0.000 0.482 146 P HA -0.017 nan 4.420 nan 0.000 0.226 146 P C 0.638 177.762 177.300 -0.293 0.000 1.153 146 P CA 0.668 63.663 63.100 -0.174 0.000 0.777 146 P CB 0.426 31.989 31.700 -0.228 0.000 0.794 147 E N -0.820 119.295 120.200 -0.142 0.000 2.474 147 E HA 0.205 4.554 4.350 -0.000 0.000 0.195 147 E C 0.479 177.045 176.600 -0.056 0.000 1.039 147 E CA -0.300 56.003 56.400 -0.161 0.000 0.881 147 E CB 0.208 29.866 29.700 -0.071 0.000 0.970 147 E HN 0.129 nan 8.360 nan 0.000 0.486 148 A N 1.476 124.337 122.820 0.067 0.000 2.445 148 A HA 0.166 4.485 4.320 -0.000 0.000 0.242 148 A C -0.091 177.669 177.584 0.293 0.000 1.075 148 A CA -0.080 52.084 52.037 0.210 0.000 0.777 148 A CB 0.063 19.208 19.000 0.242 0.000 1.013 148 A HN 0.150 nan 8.150 nan 0.000 0.493 149 N N -0.203 118.688 118.700 0.317 0.000 2.498 149 N HA 0.504 5.244 4.740 -0.000 0.000 0.287 149 N C -1.296 174.438 175.510 0.373 0.000 1.097 149 N CA -0.500 52.775 53.050 0.374 0.000 0.973 149 N CB 1.876 40.578 38.487 0.359 0.000 1.153 149 N HN 0.314 nan 8.380 nan 0.000 0.472 150 V N 3.178 123.292 119.914 0.334 0.000 2.409 150 V HA 0.360 4.480 4.120 -0.000 0.000 0.290 150 V C -0.333 175.902 176.094 0.235 0.000 1.017 150 V CA -0.585 61.879 62.300 0.273 0.000 0.841 150 V CB 0.819 32.703 31.823 0.101 0.000 1.003 150 V HN 0.588 nan 8.190 nan 0.000 0.426 151 I N 5.603 126.327 120.570 0.257 0.000 2.353 151 I HA 0.505 4.674 4.170 -0.000 0.000 0.293 151 I C -0.176 176.056 176.117 0.192 0.000 0.992 151 I CA -0.228 61.185 61.300 0.188 0.000 1.268 151 I CB 1.554 39.635 38.000 0.135 0.000 1.387 151 I HN 0.462 nan 8.210 nan 0.000 0.478 152 M N 7.570 127.260 119.600 0.151 0.000 2.085 152 M HA 0.446 4.926 4.480 -0.000 0.000 0.309 152 M C -1.151 175.198 176.300 0.082 0.000 0.947 152 M CA -0.259 55.137 55.300 0.159 0.000 0.918 152 M CB 1.628 34.333 32.600 0.175 0.000 1.504 152 M HN 0.358 nan 8.290 nan 0.000 0.420 153 L N 3.417 124.676 121.223 0.060 0.000 2.301 153 L HA 0.802 5.142 4.340 -0.000 0.000 0.278 153 L C -0.217 176.703 176.870 0.083 0.000 1.022 153 L CA -0.616 54.253 54.840 0.047 0.000 0.854 153 L CB 0.941 43.006 42.059 0.009 0.000 1.226 153 L HN 0.735 nan 8.230 nan 0.000 0.429 154 A N 2.276 125.175 122.820 0.132 0.000 2.343 154 A HA 0.839 5.159 4.320 -0.000 0.000 0.316 154 A C 0.022 177.786 177.584 0.300 0.000 1.104 154 A CA -0.444 51.685 52.037 0.152 0.000 0.768 154 A CB 1.548 20.564 19.000 0.025 0.000 1.213 154 A HN 0.675 nan 8.150 nan 0.000 0.456 155 G N 0.974 109.911 108.800 0.229 0.000 2.574 155 G HA2 0.625 4.585 3.960 -0.000 0.000 0.306 155 G HA3 0.625 4.585 3.960 -0.000 0.000 0.306 155 G C 0.627 175.678 174.900 0.252 0.000 1.334 155 G CA 0.372 45.618 45.100 0.244 0.000 0.954 155 G HN 2.139 nan 8.290 nan 0.000 0.500 156 G N 2.389 111.402 108.800 0.356 0.000 2.574 156 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.301 156 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.301 156 G C 1.639 176.762 174.900 0.370 0.000 1.166 156 G CA 1.337 46.619 45.100 0.302 0.000 0.971 156 G HN 1.854 nan 8.290 nan 0.000 0.542 157 T N -0.223 114.499 114.554 0.280 0.000 3.160 157 T HA 0.363 4.713 4.350 -0.000 0.000 0.257 157 T C 2.255 177.121 174.700 0.276 0.000 1.147 157 T CA 1.305 63.576 62.100 0.286 0.000 1.064 157 T CB -0.075 68.979 68.868 0.311 0.000 0.949 157 T HN 1.716 nan 8.240 nan 0.000 0.526 158 G N 1.453 110.389 108.800 0.226 0.000 2.535 158 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 158 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 158 G C 1.200 176.123 174.900 0.039 0.000 1.122 158 G CA 0.354 45.539 45.100 0.142 0.000 0.769 158 G HN 0.543 nan 8.290 nan 0.000 0.549 159 I N 1.382 121.944 120.570 -0.014 0.000 2.530 159 I HA -0.117 4.052 4.170 -0.000 0.000 0.257 159 I C 2.653 178.648 176.117 -0.204 0.000 1.179 159 I CA 1.411 62.566 61.300 -0.240 0.000 1.440 159 I CB -0.213 37.550 38.000 -0.396 0.000 1.087 159 I HN 0.077 nan 8.210 nan 0.000 0.440 160 T N 2.247 116.748 114.554 -0.087 0.000 2.746 160 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 160 T C -0.561 173.947 174.700 -0.319 0.000 1.039 160 T CA 1.785 63.803 62.100 -0.137 0.000 1.142 160 T CB -1.266 67.603 68.868 0.002 0.000 0.866 160 T HN 0.382 nan 8.240 nan 0.000 0.444 161 P HA 0.071 nan 4.420 nan 0.000 0.227 161 P C 1.380 177.934 177.300 -1.243 0.000 1.161 161 P CA 0.786 63.496 63.100 -0.650 0.000 0.788 161 P CB -0.150 31.304 31.700 -0.409 0.000 0.822 162 M N -0.382 118.751 119.600 -0.778 0.000 2.229 162 M HA -0.063 4.416 4.480 -0.000 0.000 0.264 162 M C 2.313 178.278 176.300 -0.559 0.000 1.063 162 M CA 1.270 56.206 55.300 -0.606 0.000 1.114 162 M CB -1.730 30.714 32.600 -0.260 0.000 1.387 162 M HN -0.014 nan 8.290 nan 0.000 0.420 163 R N 0.644 120.752 120.500 -0.653 0.000 2.081 163 R HA -0.139 4.200 4.340 -0.000 0.000 0.235 163 R C 2.271 178.097 176.300 -0.790 0.000 1.131 163 R CA 2.158 57.713 56.100 -0.909 0.000 0.960 163 R CB -0.243 29.307 30.300 -1.250 0.000 0.856 163 R HN 0.561 nan 8.270 nan 0.000 0.436 164 T N -1.658 112.484 114.554 -0.687 0.000 2.867 164 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 164 T C 1.663 176.208 174.700 -0.258 0.000 1.057 164 T CA 0.930 62.757 62.100 -0.455 0.000 1.136 164 T CB -0.351 68.272 68.868 -0.408 0.000 0.874 164 T HN 0.197 nan 8.240 nan 0.000 0.466 165 Y N 1.541 121.662 120.300 -0.299 0.000 2.153 165 Y HA 0.324 4.873 4.550 -0.001 0.000 0.289 165 Y C 2.446 178.179 175.900 -0.278 0.000 1.127 165 Y CA -0.374 57.521 58.100 -0.341 0.000 1.131 165 Y CB -1.079 37.117 38.460 -0.441 0.000 0.995 165 Y HN 0.183 nan 8.280 nan 0.000 0.505 166 L N -1.996 119.212 121.223 -0.025 0.000 2.201 166 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 166 L C 2.404 179.399 176.870 0.209 0.000 1.105 166 L CA 0.989 55.852 54.840 0.038 0.000 0.775 166 L CB -0.451 41.650 42.059 0.069 0.000 0.913 166 L HN 0.376 nan 8.230 nan 0.000 0.440 167 W N 0.279 121.467 121.300 -0.187 0.000 2.409 167 W HA -0.140 4.519 4.660 -0.001 0.000 0.299 167 W C 2.817 179.273 176.519 -0.105 0.000 1.203 167 W CA 0.368 57.639 57.345 -0.124 0.000 1.298 167 W CB -0.058 29.325 29.460 -0.128 0.000 1.127 167 W HN 0.133 nan 8.180 nan 0.000 0.528 168 R N 0.435 120.999 120.500 0.107 0.000 2.096 168 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 168 R C 2.099 178.391 176.300 -0.013 0.000 1.127 168 R CA 1.726 57.842 56.100 0.026 0.000 0.968 168 R CB -0.408 29.848 30.300 -0.075 0.000 0.861 168 R HN 0.133 nan 8.270 nan 0.000 0.440 169 M N -1.184 118.279 119.600 -0.228 0.000 2.156 169 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 169 M C 0.829 176.703 176.300 -0.710 0.000 1.067 169 M CA 1.542 56.440 55.300 -0.669 0.000 1.131 169 M CB 0.249 31.941 32.600 -1.513 0.000 1.368 169 M HN 0.109 nan 8.290 nan 0.000 0.416 170 F N -1.283 118.533 119.950 -0.224 0.000 2.834 170 F HA 0.268 4.796 4.527 0.001 0.000 0.332 170 F C 0.524 176.233 175.800 -0.151 0.000 1.056 170 F CA -0.571 57.235 58.000 -0.324 0.000 1.178 170 F CB 0.236 38.977 39.000 -0.431 0.000 1.037 170 F HN -0.316 nan 8.300 nan 0.000 0.580 171 K N 1.889 122.282 120.400 -0.011 0.000 2.368 171 K HA 0.017 4.337 4.320 -0.000 0.000 0.282 171 K C 0.469 177.080 176.600 0.018 0.000 1.035 171 K CA 0.128 56.369 56.287 -0.076 0.000 0.973 171 K CB 0.799 33.187 32.500 -0.187 0.000 0.957 171 K HN 0.030 nan 8.250 nan 0.000 0.474 172 D N 2.260 122.677 120.400 0.028 0.000 2.133 172 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 172 D C 1.510 177.827 176.300 0.028 0.000 0.997 172 D CA 1.663 55.691 54.000 0.047 0.000 0.840 172 D CB 0.177 40.994 40.800 0.027 0.000 0.947 172 D HN 0.656 nan 8.370 nan 0.000 0.452 173 A N 0.740 123.565 122.820 0.008 0.000 2.016 173 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 173 A C 2.037 179.626 177.584 0.008 0.000 1.162 173 A CA 0.910 52.949 52.037 0.002 0.000 0.662 173 A CB -0.101 18.898 19.000 -0.001 0.000 0.812 173 A HN 0.022 nan 8.150 nan 0.000 0.450 174 E N 0.184 120.406 120.200 0.037 0.000 2.072 174 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 174 E C 2.163 178.808 176.600 0.075 0.000 0.982 174 E CA 0.706 57.153 56.400 0.078 0.000 0.803 174 E CB -0.275 29.487 29.700 0.103 0.000 0.755 174 E HN 0.571 nan 8.360 nan 0.000 0.453 175 R N 0.382 120.918 120.500 0.060 0.000 2.115 175 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 175 R C 2.224 178.553 176.300 0.048 0.000 1.111 175 R CA 1.024 57.161 56.100 0.062 0.000 0.976 175 R CB -0.169 30.172 30.300 0.070 0.000 0.870 175 R HN 0.054 nan 8.270 nan 0.000 0.445 176 A N 0.829 123.667 122.820 0.030 0.000 1.968 176 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 176 A C 2.169 179.749 177.584 -0.006 0.000 1.169 176 A CA 1.381 53.425 52.037 0.012 0.000 0.638 176 A CB -0.191 18.809 19.000 0.001 0.000 0.812 176 A HN 0.350 nan 8.150 nan 0.000 0.446 177 A N -0.467 122.338 122.820 -0.024 0.000 2.132 177 A HA 0.110 4.430 4.320 -0.000 0.000 0.213 177 A C 0.485 178.075 177.584 0.010 0.000 1.154 177 A CA 0.237 52.225 52.037 -0.081 0.000 0.753 177 A CB -0.026 18.812 19.000 -0.269 0.000 0.826 177 A HN 0.421 nan 8.150 nan 0.000 0.469 178 N N 0.318 119.064 118.700 0.076 0.000 2.898 178 N HA 0.257 4.997 4.740 -0.000 0.000 0.245 178 N C -2.588 172.982 175.510 0.100 0.000 1.185 178 N CA -1.226 51.897 53.050 0.121 0.000 0.879 178 N CB 1.131 39.722 38.487 0.174 0.000 1.157 178 N HN 0.071 nan 8.380 nan 0.000 0.503 179 P HA -0.039 nan 4.420 nan 0.000 0.223 179 P C 0.764 178.101 177.300 0.061 0.000 1.151 179 P CA 1.036 64.167 63.100 0.052 0.000 0.787 179 P CB 0.567 32.287 31.700 0.034 0.000 0.788 180 E N -2.431 117.819 120.200 0.083 0.000 2.478 180 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 180 E C -0.203 176.497 176.600 0.167 0.000 1.045 180 E CA 0.264 56.721 56.400 0.094 0.000 0.868 180 E CB 0.023 29.770 29.700 0.078 0.000 0.885 180 E HN 0.301 nan 8.360 nan 0.000 0.505 181 Y N 1.878 122.183 120.300 0.007 0.000 2.705 181 Y HA 0.134 4.685 4.550 0.000 0.000 0.355 181 Y C -0.879 175.030 175.900 0.014 0.000 1.039 181 Y CA -0.772 57.333 58.100 0.008 0.000 1.233 181 Y CB 0.440 38.893 38.460 -0.012 0.000 1.103 181 Y HN -0.227 nan 8.280 nan 0.000 0.624 182 Q N 5.066 124.776 119.800 -0.151 0.000 2.465 182 Q HA 0.153 4.493 4.340 -0.000 0.000 0.237 182 Q C -0.807 175.020 176.000 -0.289 0.000 1.051 182 Q CA -0.548 55.160 55.803 -0.159 0.000 0.874 182 Q CB 1.010 29.713 28.738 -0.059 0.000 1.207 182 Q HN 0.660 nan 8.270 nan 0.000 0.508 183 F N 3.456 123.041 119.950 -0.608 0.000 2.538 183 F HA 0.012 4.538 4.527 -0.001 0.000 0.371 183 F C 1.036 176.657 175.800 -0.298 0.000 1.087 183 F CA 0.550 58.163 58.000 -0.645 0.000 1.250 183 F CB 0.552 39.054 39.000 -0.830 0.000 1.110 183 F HN 0.384 nan 8.300 nan 0.000 0.570 184 K N 3.432 123.322 120.400 -0.849 0.000 2.586 184 K HA 0.346 4.666 4.320 -0.000 0.000 0.198 184 K C 0.534 176.791 176.600 -0.573 0.000 1.170 184 K CA -0.070 55.925 56.287 -0.486 0.000 1.069 184 K CB 0.184 32.541 32.500 -0.239 0.000 0.944 184 K HN 0.685 nan 8.250 nan 0.000 0.572 185 G N 1.266 109.336 108.800 -1.218 0.000 2.582 185 G HA2 0.353 4.313 3.960 -0.000 0.000 0.232 185 G HA3 0.353 4.313 3.960 -0.000 0.000 0.232 185 G C -1.141 173.713 174.900 -0.077 0.000 1.458 185 G CA -0.452 44.282 45.100 -0.612 0.000 1.062 185 G HN 0.167 nan 8.290 nan 0.000 0.566 186 F N 0.850 120.873 119.950 0.121 0.000 2.520 186 F HA 0.620 5.147 4.527 -0.000 0.000 0.322 186 F C 0.020 176.136 175.800 0.525 0.000 1.103 186 F CA -1.390 56.807 58.000 0.328 0.000 0.926 186 F CB 2.164 41.276 39.000 0.187 0.000 1.154 186 F HN 0.488 nan 8.300 nan 0.000 0.453 187 S N 5.180 120.776 115.700 -0.174 0.000 2.500 187 S HA 0.603 5.072 4.470 -0.000 0.000 0.301 187 S C -1.864 172.506 174.600 -0.383 0.000 1.092 187 S CA -0.597 57.540 58.200 -0.104 0.000 1.030 187 S CB 1.703 65.076 63.200 0.289 0.000 1.031 187 S HN 0.746 nan 8.310 nan 0.000 0.483 188 W N 4.147 125.226 121.300 -0.367 0.000 2.554 188 W HA 0.602 5.262 4.660 -0.001 0.000 0.324 188 W C -2.047 174.459 176.519 -0.020 0.000 1.018 188 W CA -1.756 55.421 57.345 -0.280 0.000 1.243 188 W CB 1.613 30.947 29.460 -0.211 0.000 1.345 188 W HN 0.720 nan 8.180 nan 0.000 0.441 189 L N 7.220 128.677 121.223 0.391 0.000 2.287 189 L HA 0.598 4.938 4.340 -0.000 0.000 0.287 189 L C -1.174 175.822 176.870 0.210 0.000 1.022 189 L CA -0.517 54.494 54.840 0.285 0.000 0.814 189 L CB 1.456 43.754 42.059 0.399 0.000 1.217 189 L HN 0.076 nan 8.230 nan 0.000 0.420 190 V N 6.238 126.209 119.914 0.094 0.000 2.333 190 V HA 0.373 4.493 4.120 -0.000 0.000 0.274 190 V C -0.557 175.706 176.094 0.283 0.000 1.028 190 V CA -0.415 61.957 62.300 0.120 0.000 0.851 190 V CB 0.864 32.664 31.823 -0.038 0.000 1.000 190 V HN 0.587 nan 8.190 nan 0.000 0.456 191 F N 4.055 124.113 119.950 0.179 0.000 2.449 191 F HA 0.810 5.337 4.527 0.000 0.000 0.342 191 F C 0.478 176.411 175.800 0.221 0.000 1.127 191 F CA -1.687 56.451 58.000 0.231 0.000 0.975 191 F CB 1.603 40.812 39.000 0.348 0.000 1.146 191 F HN 0.509 nan 8.300 nan 0.000 0.444 192 G N 5.872 114.868 108.800 0.326 0.000 2.437 192 G HA2 0.585 4.545 3.960 -0.000 0.000 0.315 192 G HA3 0.585 4.545 3.960 -0.000 0.000 0.315 192 G C -1.510 173.340 174.900 -0.083 0.000 1.210 192 G CA -0.549 44.602 45.100 0.086 0.000 0.943 192 G HN 0.771 nan 8.290 nan 0.000 0.471 193 V N 0.644 120.415 119.914 -0.239 0.000 3.159 193 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 193 V C -2.104 173.891 176.094 -0.165 0.000 1.190 193 V CA -2.039 60.111 62.300 -0.249 0.000 1.037 193 V CB 2.227 33.755 31.823 -0.492 0.000 1.060 193 V HN 0.387 nan 8.190 nan 0.000 0.437 194 P HA 0.042 nan 4.420 nan 0.000 0.218 194 P C 0.595 177.825 177.300 -0.117 0.000 1.152 194 P CA 1.662 64.710 63.100 -0.087 0.000 0.826 194 P CB 0.150 31.832 31.700 -0.030 0.000 0.790 195 T N -5.551 108.923 114.554 -0.133 0.000 2.887 195 T HA 0.390 4.740 4.350 -0.000 0.000 0.292 195 T C 1.014 175.605 174.700 -0.182 0.000 1.087 195 T CA -0.378 61.644 62.100 -0.130 0.000 1.009 195 T CB 1.127 69.943 68.868 -0.087 0.000 1.203 195 T HN -0.288 nan 8.240 nan 0.000 0.518 196 T N 1.751 116.205 114.554 -0.167 0.000 2.821 196 T HA 0.071 4.421 4.350 -0.000 0.000 0.267 196 T C -1.050 173.558 174.700 -0.153 0.000 1.046 196 T CA 1.352 63.333 62.100 -0.198 0.000 1.139 196 T CB -1.304 67.473 68.868 -0.152 0.000 0.871 196 T HN 0.532 nan 8.240 nan 0.000 0.454 197 P HA 0.001 nan 4.420 nan 0.000 0.221 197 P C 0.701 177.947 177.300 -0.090 0.000 1.145 197 P CA 1.000 64.052 63.100 -0.080 0.000 0.795 197 P CB -0.176 31.489 31.700 -0.057 0.000 0.775 198 N N -1.225 117.403 118.700 -0.120 0.000 2.398 198 N HA 0.091 4.831 4.740 -0.000 0.000 0.188 198 N C 0.161 175.568 175.510 -0.172 0.000 1.122 198 N CA -0.116 52.861 53.050 -0.121 0.000 0.866 198 N CB -0.297 38.119 38.487 -0.119 0.000 0.970 198 N HN 0.112 nan 8.380 nan 0.000 0.462 199 I N 2.515 122.954 120.570 -0.219 0.000 2.577 199 I HA -0.034 4.136 4.170 -0.000 0.000 0.299 199 I C -0.190 175.986 176.117 0.100 0.000 1.157 199 I CA 0.001 61.188 61.300 -0.190 0.000 1.418 199 I CB -0.239 37.602 38.000 -0.265 0.000 1.467 199 I HN 0.002 nan 8.210 nan 0.000 0.624 200 L N 7.719 129.099 121.223 0.262 0.000 2.499 200 L HA 0.004 4.343 4.340 -0.000 0.000 0.273 200 L C 0.196 177.180 176.870 0.189 0.000 1.195 200 L CA -0.209 54.671 54.840 0.067 0.000 0.882 200 L CB -0.441 41.652 42.059 0.057 0.000 1.133 200 L HN 0.577 nan 8.230 nan 0.000 0.483 201 Y N 0.686 121.106 120.300 0.199 0.000 3.929 201 Y HA -0.324 4.226 4.550 0.000 0.000 0.225 201 Y C 1.673 177.742 175.900 0.282 0.000 1.200 201 Y CA 0.975 59.205 58.100 0.216 0.000 1.791 201 Y CB -1.920 36.665 38.460 0.208 0.000 1.561 201 Y HN 0.635 nan 8.280 nan 0.000 0.657 202 K N 0.638 121.229 120.400 0.319 0.000 2.044 202 K HA -0.278 4.042 4.320 -0.000 0.000 0.210 202 K C 1.567 178.336 176.600 0.281 0.000 1.049 202 K CA 2.322 58.796 56.287 0.312 0.000 0.927 202 K CB -0.010 32.590 32.500 0.167 0.000 0.713 202 K HN 0.486 nan 8.250 nan 0.000 0.443 203 E N 0.409 120.732 120.200 0.206 0.000 2.106 203 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 203 E C 1.792 178.475 176.600 0.140 0.000 0.984 203 E CA 1.340 57.830 56.400 0.150 0.000 0.806 203 E CB 0.114 29.877 29.700 0.104 0.000 0.750 203 E HN 0.392 nan 8.360 nan 0.000 0.458 204 E N -0.089 120.216 120.200 0.175 0.000 2.158 204 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 204 E C 1.944 178.581 176.600 0.061 0.000 0.982 204 E CA 0.374 56.813 56.400 0.065 0.000 0.823 204 E CB 0.043 29.792 29.700 0.082 0.000 0.766 204 E HN 0.208 nan 8.360 nan 0.000 0.468 205 L N 0.779 122.165 121.223 0.273 0.000 2.093 205 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 205 L C 2.173 179.246 176.870 0.338 0.000 1.085 205 L CA 1.204 56.250 54.840 0.344 0.000 0.755 205 L CB -0.185 42.173 42.059 0.498 0.000 0.904 205 L HN 0.113 nan 8.230 nan 0.000 0.435 206 E N -0.319 120.043 120.200 0.270 0.000 2.216 206 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 206 E C 2.002 178.677 176.600 0.125 0.000 0.988 206 E CA 0.492 57.014 56.400 0.205 0.000 0.834 206 E CB 0.170 29.988 29.700 0.198 0.000 0.772 206 E HN 0.451 nan 8.360 nan 0.000 0.479 207 E N 0.515 120.764 120.200 0.082 0.000 2.072 207 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 207 E C 1.987 178.593 176.600 0.009 0.000 0.985 207 E CA 0.715 57.128 56.400 0.022 0.000 0.801 207 E CB 0.049 29.736 29.700 -0.021 0.000 0.750 207 E HN 0.240 nan 8.360 nan 0.000 0.452 208 I N 0.914 121.483 120.570 -0.002 0.000 2.226 208 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 208 I C 2.690 178.854 176.117 0.079 0.000 1.100 208 I CA 1.138 62.412 61.300 -0.044 0.000 1.374 208 I CB -0.157 37.675 38.000 -0.280 0.000 1.057 208 I HN 0.157 nan 8.210 nan 0.000 0.413 209 Q N 0.219 120.166 119.800 0.244 0.000 2.167 209 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 209 Q C 2.209 178.249 176.000 0.068 0.000 0.970 209 Q CA 1.094 57.027 55.803 0.217 0.000 0.855 209 Q CB 0.177 28.985 28.738 0.116 0.000 0.911 209 Q HN 0.481 nan 8.270 nan 0.000 0.438 210 Q N 0.076 119.900 119.800 0.039 0.000 2.172 210 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 210 Q C 1.612 177.580 176.000 -0.054 0.000 0.964 210 Q CA 1.017 56.816 55.803 -0.006 0.000 0.855 210 Q CB 0.045 28.781 28.738 -0.004 0.000 0.918 210 Q HN 0.225 nan 8.270 nan 0.000 0.444 211 K N -0.694 119.660 120.400 -0.077 0.000 2.186 211 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 211 K C -0.062 176.286 176.600 -0.420 0.000 1.052 211 K CA 0.637 56.781 56.287 -0.239 0.000 0.965 211 K CB 0.410 32.781 32.500 -0.215 0.000 0.746 211 K HN 0.033 nan 8.250 nan 0.000 0.457 212 Y N 0.186 120.422 120.300 -0.107 0.000 2.511 212 Y HA 0.236 4.786 4.550 -0.000 0.000 0.356 212 Y C -2.085 173.787 175.900 -0.047 0.000 1.002 212 Y CA -2.064 55.971 58.100 -0.108 0.000 1.127 212 Y CB 1.413 39.680 38.460 -0.323 0.000 1.137 212 Y HN 0.104 nan 8.280 nan 0.000 0.652 213 P HA -0.070 nan 4.420 nan 0.000 0.229 213 P C 0.323 177.662 177.300 0.065 0.000 1.160 213 P CA 1.313 64.438 63.100 0.042 0.000 0.777 213 P CB 0.640 32.335 31.700 -0.008 0.000 0.814 214 D N -0.641 119.824 120.400 0.108 0.000 2.367 214 D HA 0.030 4.670 4.640 -0.000 0.000 0.207 214 D C 0.961 177.411 176.300 0.251 0.000 1.034 214 D CA 0.501 54.561 54.000 0.100 0.000 0.861 214 D CB -0.126 40.711 40.800 0.061 0.000 0.943 214 D HN 0.275 nan 8.370 nan 0.000 0.515 215 N N -0.899 118.024 118.700 0.372 0.000 2.210 215 N HA 0.093 4.833 4.740 -0.000 0.000 0.203 215 N C -0.655 175.222 175.510 0.612 0.000 1.175 215 N CA -0.164 53.222 53.050 0.560 0.000 0.894 215 N CB 1.122 39.951 38.487 0.570 0.000 1.041 215 N HN -0.070 nan 8.380 nan 0.000 0.506 216 F N 1.354 121.396 119.950 0.154 0.000 2.585 216 F HA 0.484 5.012 4.527 0.001 0.000 0.319 216 F C -1.050 174.754 175.800 0.007 0.000 1.165 216 F CA -1.169 56.812 58.000 -0.032 0.000 0.949 216 F CB 1.228 40.040 39.000 -0.314 0.000 1.218 216 F HN -0.320 nan 8.300 nan 0.000 0.453 217 R N 5.721 125.886 120.500 -0.559 0.000 2.514 217 R HA 0.734 5.073 4.340 -0.000 0.000 0.301 217 R C -2.069 173.637 176.300 -0.989 0.000 0.962 217 R CA -0.943 54.735 56.100 -0.704 0.000 0.882 217 R CB 1.576 31.455 30.300 -0.702 0.000 1.143 217 R HN 0.716 nan 8.270 nan 0.000 0.452 218 L N 3.364 124.114 121.223 -0.789 0.000 2.319 218 L HA 0.474 4.814 4.340 -0.000 0.000 0.281 218 L C -1.332 175.322 176.870 -0.360 0.000 1.005 218 L CA 0.144 54.624 54.840 -0.599 0.000 0.828 218 L CB 2.098 43.807 42.059 -0.584 0.000 1.227 218 L HN 0.617 nan 8.230 nan 0.000 0.415 219 T N 4.485 118.966 114.554 -0.121 0.000 2.807 219 T HA 0.553 4.903 4.350 -0.000 0.000 0.279 219 T C -1.142 173.574 174.700 0.026 0.000 0.993 219 T CA -0.169 61.931 62.100 -0.001 0.000 0.970 219 T CB 0.785 69.811 68.868 0.263 0.000 0.950 219 T HN 0.233 nan 8.240 nan 0.000 0.441 220 Y N 1.060 121.455 120.300 0.158 0.000 2.387 220 Y HA 0.633 5.183 4.550 -0.001 0.000 0.336 220 Y C 0.234 176.179 175.900 0.075 0.000 1.067 220 Y CA -1.721 56.446 58.100 0.113 0.000 1.114 220 Y CB 1.504 40.001 38.460 0.062 0.000 1.208 220 Y HN 0.753 nan 8.280 nan 0.000 0.458 221 A N 4.758 127.708 122.820 0.215 0.000 2.431 221 A HA 0.682 5.001 4.320 -0.000 0.000 0.318 221 A C -0.938 176.626 177.584 -0.034 0.000 1.330 221 A CA -0.496 51.590 52.037 0.082 0.000 0.804 221 A CB -0.593 18.460 19.000 0.090 0.000 1.135 221 A HN 0.725 nan 8.150 nan 0.000 0.483 222 I N 3.017 123.545 120.570 -0.070 0.000 2.371 222 I HA 0.131 4.301 4.170 -0.000 0.000 0.282 222 I C 1.490 177.502 176.117 -0.175 0.000 1.031 222 I CA -0.301 60.915 61.300 -0.140 0.000 1.180 222 I CB 1.749 39.666 38.000 -0.138 0.000 1.336 222 I HN 0.718 nan 8.210 nan 0.000 0.467 223 S N 5.260 120.816 115.700 -0.241 0.000 2.423 223 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 223 S C 1.702 176.178 174.600 -0.206 0.000 1.014 223 S CA 0.510 58.499 58.200 -0.353 0.000 0.965 223 S CB -0.004 62.877 63.200 -0.531 0.000 0.785 223 S HN 0.564 nan 8.310 nan 0.000 0.495 224 R N 0.997 121.418 120.500 -0.132 0.000 2.300 224 R HA 0.314 4.653 4.340 -0.000 0.000 0.199 224 R C 0.977 177.234 176.300 -0.070 0.000 0.920 224 R CA 0.476 56.527 56.100 -0.082 0.000 1.046 224 R CB -0.246 30.019 30.300 -0.058 0.000 0.984 224 R HN 0.666 nan 8.270 nan 0.000 0.493 225 E N -0.271 119.880 120.200 -0.082 0.000 2.508 225 E HA 0.113 4.463 4.350 -0.000 0.000 0.217 225 E C -0.159 176.411 176.600 -0.050 0.000 0.896 225 E CA 0.106 56.470 56.400 -0.060 0.000 1.118 225 E CB 0.876 30.538 29.700 -0.063 0.000 1.133 225 E HN 0.166 nan 8.360 nan 0.000 0.526 226 Q N 0.583 120.343 119.800 -0.066 0.000 2.397 226 Q HA 0.385 4.725 4.340 -0.000 0.000 0.275 226 Q C -0.973 174.988 176.000 -0.065 0.000 1.090 226 Q CA -0.902 54.872 55.803 -0.049 0.000 0.809 226 Q CB 2.200 30.918 28.738 -0.033 0.000 1.362 226 Q HN -0.223 nan 8.270 nan 0.000 0.431 227 K N 1.707 122.084 120.400 -0.038 0.000 2.203 227 K HA 0.351 4.670 4.320 -0.000 0.000 0.251 227 K C -0.431 176.158 176.600 -0.018 0.000 0.944 227 K CA -0.804 55.463 56.287 -0.033 0.000 0.829 227 K CB 1.291 33.781 32.500 -0.017 0.000 1.125 227 K HN 0.705 nan 8.250 nan 0.000 0.430 228 N N 0.740 119.434 118.700 -0.011 0.000 2.354 228 N HA 0.150 4.890 4.740 -0.000 0.000 0.246 228 N C -2.083 173.432 175.510 0.008 0.000 1.285 228 N CA -1.141 51.913 53.050 0.007 0.000 0.925 228 N CB -0.150 38.353 38.487 0.027 0.000 1.174 228 N HN 0.128 nan 8.380 nan 0.000 0.478 229 P HA -0.088 nan 4.420 nan 0.000 0.223 229 P C 0.389 177.694 177.300 0.008 0.000 1.144 229 P CA 1.240 64.343 63.100 0.005 0.000 0.783 229 P CB 0.146 31.847 31.700 0.001 0.000 0.771 230 Q N -2.023 117.785 119.800 0.014 0.000 2.425 230 Q HA 0.272 4.612 4.340 -0.000 0.000 0.204 230 Q C 1.513 177.523 176.000 0.017 0.000 0.933 230 Q CA 0.850 56.663 55.803 0.016 0.000 0.939 230 Q CB -0.389 28.363 28.738 0.022 0.000 1.044 230 Q HN 0.188 nan 8.270 nan 0.000 0.513 231 G N -0.885 107.924 108.800 0.015 0.000 2.175 231 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.244 231 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.244 231 G C 0.416 175.327 174.900 0.018 0.000 0.982 231 G CA -0.333 44.774 45.100 0.013 0.000 0.641 231 G HN 0.586 nan 8.290 nan 0.000 0.527 232 G N -0.558 108.260 108.800 0.030 0.000 2.547 232 G HA2 0.578 4.537 3.960 -0.000 0.000 0.291 232 G HA3 0.578 4.537 3.960 -0.000 0.000 0.291 232 G C 0.239 175.151 174.900 0.021 0.000 1.211 232 G CA -0.711 44.418 45.100 0.049 0.000 0.950 232 G HN 0.483 nan 8.290 nan 0.000 0.504 233 R N -0.610 119.900 120.500 0.016 0.000 2.590 233 R HA 0.113 4.453 4.340 -0.000 0.000 0.274 233 R C 0.181 176.292 176.300 -0.315 0.000 1.061 233 R CA -0.400 55.609 56.100 -0.152 0.000 1.081 233 R CB 0.587 30.766 30.300 -0.201 0.000 0.984 233 R HN 0.412 nan 8.270 nan 0.000 0.448 234 M N 3.754 123.153 119.600 -0.336 0.000 2.251 234 M HA 0.101 4.581 4.480 -0.000 0.000 0.346 234 M C -1.485 174.520 176.300 -0.492 0.000 1.499 234 M CA 0.652 55.792 55.300 -0.266 0.000 1.128 234 M CB 0.040 32.560 32.600 -0.132 0.000 1.809 234 M HN 0.349 nan 8.290 nan 0.000 0.464 235 Y N 3.253 123.572 120.300 0.031 0.000 2.650 235 Y HA 0.376 4.926 4.550 -0.001 0.000 0.331 235 Y C 1.037 176.967 175.900 0.050 0.000 1.082 235 Y CA -0.750 57.371 58.100 0.035 0.000 1.171 235 Y CB 0.636 39.113 38.460 0.027 0.000 1.326 235 Y HN 0.695 nan 8.280 nan 0.000 0.513 236 I N 0.825 121.539 120.570 0.241 0.000 2.335 236 I HA -0.346 3.824 4.170 -0.000 0.000 0.251 236 I C 2.179 178.374 176.117 0.130 0.000 1.129 236 I CA 1.867 63.266 61.300 0.165 0.000 1.402 236 I CB -0.177 37.920 38.000 0.161 0.000 1.069 236 I HN 0.840 nan 8.210 nan 0.000 0.424 237 Q N -0.284 119.599 119.800 0.139 0.000 2.170 237 Q HA -0.221 4.118 4.340 -0.000 0.000 0.203 237 Q C 1.345 177.394 176.000 0.081 0.000 0.976 237 Q CA 1.743 57.603 55.803 0.096 0.000 0.858 237 Q CB -0.493 28.295 28.738 0.084 0.000 0.907 237 Q HN 0.526 nan 8.270 nan 0.000 0.433 238 D N 0.526 120.989 120.400 0.105 0.000 2.194 238 D HA -0.050 4.590 4.640 -0.000 0.000 0.204 238 D C 1.980 178.318 176.300 0.062 0.000 0.964 238 D CA 0.577 54.622 54.000 0.075 0.000 0.846 238 D CB 0.016 40.864 40.800 0.080 0.000 0.962 238 D HN 0.216 nan 8.370 nan 0.000 0.490 239 R N 0.731 121.288 120.500 0.095 0.000 2.153 239 R HA 0.017 4.357 4.340 -0.000 0.000 0.218 239 R C 2.341 178.732 176.300 0.152 0.000 1.072 239 R CA 0.220 56.408 56.100 0.147 0.000 0.990 239 R CB -0.644 29.764 30.300 0.180 0.000 0.889 239 R HN 0.135 nan 8.270 nan 0.000 0.452 240 V N 1.013 120.967 119.914 0.068 0.000 2.548 240 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 240 V C 2.438 178.538 176.094 0.010 0.000 1.055 240 V CA 1.666 63.974 62.300 0.014 0.000 1.065 240 V CB -0.643 31.179 31.823 -0.002 0.000 0.681 240 V HN 0.249 nan 8.190 nan 0.000 0.462 241 A N -0.502 122.323 122.820 0.009 0.000 1.969 241 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 241 A C 2.268 179.833 177.584 -0.032 0.000 1.169 241 A CA 1.683 53.712 52.037 -0.013 0.000 0.635 241 A CB -0.401 18.596 19.000 -0.006 0.000 0.810 241 A HN 0.580 nan 8.150 nan 0.000 0.445 242 E N -1.043 119.121 120.200 -0.060 0.000 2.150 242 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 242 E C 0.606 177.038 176.600 -0.280 0.000 0.985 242 E CA 1.024 57.308 56.400 -0.193 0.000 0.814 242 E CB -0.043 29.488 29.700 -0.282 0.000 0.752 242 E HN 0.853 nan 8.360 nan 0.000 0.466 243 H N -1.722 117.386 119.070 0.063 0.000 2.512 243 H HA 0.342 4.898 4.556 -0.000 0.000 0.276 243 H C 1.089 176.449 175.328 0.054 0.000 1.126 243 H CA 0.224 56.338 56.048 0.110 0.000 1.060 243 H CB 1.068 30.913 29.762 0.140 0.000 1.646 243 H HN 0.164 nan 8.280 nan 0.000 0.571 244 A N 0.548 123.421 122.820 0.088 0.000 1.908 244 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 244 A C 1.675 179.320 177.584 0.102 0.000 1.181 244 A CA 2.055 54.115 52.037 0.038 0.000 0.627 244 A CB -0.130 18.854 19.000 -0.027 0.000 0.818 244 A HN 0.285 nan 8.150 nan 0.000 0.445 245 D N -0.566 119.911 120.400 0.129 0.000 2.097 245 D HA -0.123 4.516 4.640 -0.000 0.000 0.197 245 D C 2.264 178.699 176.300 0.225 0.000 0.984 245 D CA 1.474 55.584 54.000 0.183 0.000 0.826 245 D CB -0.416 40.466 40.800 0.136 0.000 0.973 245 D HN 0.617 nan 8.370 nan 0.000 0.460 246 Q N -0.098 119.849 119.800 0.244 0.000 2.050 246 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 246 Q C 2.460 178.641 176.000 0.302 0.000 0.980 246 Q CA 0.805 56.788 55.803 0.300 0.000 0.840 246 Q CB -0.112 28.909 28.738 0.473 0.000 0.898 246 Q HN 0.291 nan 8.270 nan 0.000 0.424 247 L N -0.292 121.074 121.223 0.239 0.000 2.093 247 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 247 L C 2.293 179.265 176.870 0.170 0.000 1.085 247 L CA 0.967 55.895 54.840 0.147 0.000 0.755 247 L CB -0.551 41.493 42.059 -0.025 0.000 0.904 247 L HN 0.529 nan 8.230 nan 0.000 0.435 248 W N 1.206 122.500 121.300 -0.011 0.000 2.358 248 W HA -0.215 4.445 4.660 -0.000 0.000 0.303 248 W C 2.149 178.685 176.519 0.028 0.000 1.208 248 W CA 1.297 58.613 57.345 -0.049 0.000 1.274 248 W CB -0.080 29.310 29.460 -0.117 0.000 1.138 248 W HN 0.258 nan 8.180 nan 0.000 0.515 249 Q N 0.621 120.325 119.800 -0.160 0.000 2.124 249 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 249 Q C 2.404 178.328 176.000 -0.127 0.000 0.977 249 Q CA 1.914 57.587 55.803 -0.217 0.000 0.850 249 Q CB -0.406 28.318 28.738 -0.022 0.000 0.901 249 Q HN 0.375 nan 8.270 nan 0.000 0.429 250 L N -0.188 121.052 121.223 0.028 0.000 2.109 250 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 250 L C 2.139 179.065 176.870 0.093 0.000 1.086 250 L CA 0.710 55.624 54.840 0.123 0.000 0.760 250 L CB -0.226 42.009 42.059 0.293 0.000 0.910 250 L HN 0.227 nan 8.230 nan 0.000 0.437 251 I N -0.196 120.412 120.570 0.062 0.000 2.454 251 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 251 I C 2.374 178.513 176.117 0.037 0.000 1.156 251 I CA 1.185 62.569 61.300 0.140 0.000 1.433 251 I CB -0.190 37.989 38.000 0.299 0.000 1.082 251 I HN 0.195 nan 8.210 nan 0.000 0.432 252 K N 0.312 120.557 120.400 -0.258 0.000 2.283 252 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 252 K C 0.917 177.501 176.600 -0.027 0.000 1.048 252 K CA 0.224 56.359 56.287 -0.253 0.000 0.948 252 K CB -0.250 31.943 32.500 -0.512 0.000 0.742 252 K HN 0.228 nan 8.250 nan 0.000 0.458 253 N N 2.205 120.906 118.700 0.003 0.000 2.454 253 N HA -0.090 4.650 4.740 -0.000 0.000 0.260 253 N C 0.894 176.448 175.510 0.073 0.000 1.218 253 N CA 0.357 53.437 53.050 0.049 0.000 0.904 253 N CB 1.100 39.634 38.487 0.078 0.000 1.065 253 N HN 0.204 nan 8.380 nan 0.000 0.462 254 Q N 2.735 122.571 119.800 0.060 0.000 2.291 254 Q HA -0.099 4.241 4.340 -0.000 0.000 0.206 254 Q C 0.414 176.453 176.000 0.065 0.000 0.976 254 Q CA 1.306 57.137 55.803 0.047 0.000 0.875 254 Q CB 0.030 28.791 28.738 0.039 0.000 0.927 254 Q HN 0.494 nan 8.270 nan 0.000 0.450 255 K N 0.598 121.065 120.400 0.111 0.000 2.358 255 K HA 0.160 4.480 4.320 -0.000 0.000 0.197 255 K C -0.329 176.444 176.600 0.289 0.000 1.025 255 K CA 0.023 56.425 56.287 0.191 0.000 1.104 255 K CB 0.876 33.473 32.500 0.162 0.000 0.855 255 K HN 0.078 nan 8.250 nan 0.000 0.531 256 T N 1.412 116.092 114.554 0.209 0.000 2.780 256 T HA 0.171 4.521 4.350 -0.000 0.000 0.294 256 T C -0.624 174.188 174.700 0.187 0.000 0.949 256 T CA -0.160 62.098 62.100 0.263 0.000 1.074 256 T CB 0.470 69.472 68.868 0.224 0.000 0.910 256 T HN 0.105 nan 8.240 nan 0.000 0.501 257 H N 1.027 120.208 119.070 0.186 0.000 2.469 257 H HA 0.542 5.098 4.556 0.000 0.000 0.342 257 H C 0.079 175.432 175.328 0.041 0.000 1.115 257 H CA -0.387 55.734 56.048 0.121 0.000 1.204 257 H CB 1.306 31.155 29.762 0.144 0.000 1.492 257 H HN 0.459 nan 8.280 nan 0.000 0.499 258 T N 2.940 117.473 114.554 -0.035 0.000 2.829 258 T HA 0.399 4.749 4.350 -0.000 0.000 0.280 258 T C -1.030 173.345 174.700 -0.542 0.000 0.999 258 T CA -0.686 61.300 62.100 -0.190 0.000 0.983 258 T CB 0.530 69.249 68.868 -0.248 0.000 0.968 258 T HN 0.358 nan 8.240 nan 0.000 0.446 259 Y N 1.912 122.117 120.300 -0.158 0.000 2.331 259 Y HA 0.576 5.125 4.550 -0.001 0.000 0.334 259 Y C 0.019 175.835 175.900 -0.140 0.000 0.960 259 Y CA -1.076 56.953 58.100 -0.118 0.000 1.130 259 Y CB 1.082 39.544 38.460 0.004 0.000 1.164 259 Y HN 0.456 nan 8.280 nan 0.000 0.458 260 I N 3.702 124.232 120.570 -0.067 0.000 2.378 260 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 260 I C -0.772 175.374 176.117 0.048 0.000 0.992 260 I CA -0.604 60.677 61.300 -0.032 0.000 1.154 260 I CB 1.361 39.314 38.000 -0.079 0.000 1.315 260 I HN 0.596 nan 8.210 nan 0.000 0.448 261 C N 4.911 124.244 119.300 0.056 0.000 2.880 261 C HA 0.941 5.401 4.460 -0.000 0.000 0.320 261 C C 0.231 175.212 174.990 -0.015 0.000 1.176 261 C CA 0.550 59.600 59.018 0.053 0.000 1.390 261 C CB 0.750 28.553 27.740 0.106 0.000 1.846 261 C HN 1.107 nan 8.230 nan 0.000 0.478 262 G N 5.041 113.723 108.800 -0.198 0.000 2.288 262 G HA2 0.216 4.175 3.960 -0.000 0.000 0.227 262 G HA3 0.216 4.175 3.960 -0.000 0.000 0.227 262 G C -3.357 171.195 174.900 -0.581 0.000 1.339 262 G CA -0.371 44.533 45.100 -0.326 0.000 1.057 262 G HN 0.607 nan 8.290 nan 0.000 0.470 263 P HA 0.300 nan 4.420 nan 0.000 0.275 263 P C -0.375 176.820 177.300 -0.175 0.000 1.228 263 P CA -0.259 62.681 63.100 -0.267 0.000 0.786 263 P CB 0.841 32.470 31.700 -0.118 0.000 0.927 264 R N 1.480 121.902 120.500 -0.129 0.000 2.458 264 R HA 0.264 4.603 4.340 -0.000 0.000 0.303 264 R C 1.171 177.449 176.300 -0.037 0.000 1.013 264 R CA 1.416 57.483 56.100 -0.056 0.000 1.026 264 R CB -0.829 29.459 30.300 -0.021 0.000 0.948 264 R HN 0.890 nan 8.270 nan 0.000 0.417 265 G N 3.773 112.564 108.800 -0.015 0.000 2.184 265 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.206 265 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.206 265 G C 0.641 175.539 174.900 -0.004 0.000 0.995 265 G CA 0.316 45.411 45.100 -0.008 0.000 0.651 265 G HN 0.686 nan 8.290 nan 0.000 0.511 266 M N -0.466 119.134 119.600 -0.001 0.000 2.492 266 M HA 0.363 4.843 4.480 -0.000 0.000 0.262 266 M C 1.675 178.014 176.300 0.065 0.000 1.090 266 M CA 2.069 57.381 55.300 0.019 0.000 1.110 266 M CB -0.382 32.227 32.600 0.014 0.000 1.407 266 M HN 0.115 nan 8.290 nan 0.000 0.470 267 E N 1.468 121.721 120.200 0.089 0.000 2.268 267 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 267 E C 1.871 178.562 176.600 0.153 0.000 0.995 267 E CA 1.259 57.755 56.400 0.160 0.000 0.836 267 E CB -0.153 29.655 29.700 0.180 0.000 0.763 267 E HN 0.685 nan 8.360 nan 0.000 0.491 268 E N -0.051 120.205 120.200 0.094 0.000 2.047 268 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 268 E C 2.093 178.734 176.600 0.069 0.000 0.987 268 E CA 1.109 57.553 56.400 0.074 0.000 0.799 268 E CB -0.127 29.596 29.700 0.038 0.000 0.752 268 E HN 0.337 nan 8.360 nan 0.000 0.449 269 G N 0.541 109.374 108.800 0.056 0.000 2.430 269 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.216 269 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.216 269 G C 1.519 176.449 174.900 0.051 0.000 1.146 269 G CA 0.173 45.299 45.100 0.044 0.000 0.793 269 G HN 0.162 nan 8.290 nan 0.000 0.537 270 I N 0.951 121.572 120.570 0.084 0.000 2.252 270 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 270 I C 2.146 178.307 176.117 0.072 0.000 1.102 270 I CA 1.003 62.361 61.300 0.096 0.000 1.385 270 I CB -0.087 38.019 38.000 0.178 0.000 1.064 270 I HN 0.005 nan 8.210 nan 0.000 0.414 271 D N 1.004 121.496 120.400 0.152 0.000 2.144 271 D HA -0.114 4.525 4.640 -0.000 0.000 0.200 271 D C 2.234 178.569 176.300 0.058 0.000 0.978 271 D CA 1.457 55.574 54.000 0.196 0.000 0.833 271 D CB -0.071 40.900 40.800 0.285 0.000 0.961 271 D HN 0.331 nan 8.370 nan 0.000 0.470 272 A N 0.659 123.499 122.820 0.032 0.000 1.968 272 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 272 A C 2.242 179.789 177.584 -0.063 0.000 1.169 272 A CA 1.776 53.812 52.037 -0.002 0.000 0.638 272 A CB -0.425 18.580 19.000 0.009 0.000 0.812 272 A HN 0.220 nan 8.150 nan 0.000 0.446 273 A N -0.318 122.453 122.820 -0.080 0.000 1.897 273 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 273 A C 2.051 179.512 177.584 -0.205 0.000 1.181 273 A CA 1.256 53.230 52.037 -0.106 0.000 0.620 273 A CB -0.486 18.474 19.000 -0.066 0.000 0.821 273 A HN 0.431 nan 8.150 nan 0.000 0.443 274 L N -0.787 120.221 121.223 -0.359 0.000 2.313 274 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 274 L C 2.711 179.173 176.870 -0.680 0.000 1.119 274 L CA 0.945 55.393 54.840 -0.653 0.000 0.809 274 L CB -0.201 41.130 42.059 -1.212 0.000 0.933 274 L HN 0.423 nan 8.230 nan 0.000 0.449 275 S N -0.117 115.341 115.700 -0.403 0.000 2.368 275 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 275 S C 2.140 176.620 174.600 -0.199 0.000 1.029 275 S CA 1.231 59.335 58.200 -0.160 0.000 0.988 275 S CB 0.026 63.227 63.200 0.000 0.000 0.838 275 S HN 0.466 nan 8.310 nan 0.000 0.462 276 A N 0.856 123.566 122.820 -0.183 0.000 1.968 276 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 276 A C 2.300 179.763 177.584 -0.202 0.000 1.169 276 A CA 1.566 53.511 52.037 -0.153 0.000 0.638 276 A CB -0.955 17.983 19.000 -0.103 0.000 0.812 276 A HN 0.615 nan 8.150 nan 0.000 0.446 277 A N -0.116 122.541 122.820 -0.273 0.000 1.897 277 A HA 0.263 4.583 4.320 -0.000 0.000 0.215 277 A C 2.461 179.677 177.584 -0.612 0.000 1.181 277 A CA 1.743 53.599 52.037 -0.302 0.000 0.620 277 A CB -0.912 17.964 19.000 -0.206 0.000 0.821 277 A HN 0.963 nan 8.150 nan 0.000 0.443 278 A N -0.216 122.024 122.820 -0.967 0.000 1.969 278 A HA 0.260 4.580 4.320 -0.000 0.000 0.218 278 A C 2.387 179.590 177.584 -0.636 0.000 1.169 278 A CA 1.679 52.860 52.037 -1.427 0.000 0.635 278 A CB -0.812 17.338 19.000 -1.417 0.000 0.810 278 A HN 1.005 nan 8.150 nan 0.000 0.445 279 A N -0.067 122.525 122.820 -0.379 0.000 2.070 279 A HA -0.114 4.205 4.320 -0.000 0.000 0.220 279 A C 1.999 179.500 177.584 -0.138 0.000 1.159 279 A CA 1.562 53.479 52.037 -0.199 0.000 0.656 279 A CB -0.366 18.550 19.000 -0.141 0.000 0.800 279 A HN 0.534 nan 8.150 nan 0.000 0.453 280 K N -0.411 119.901 120.400 -0.146 0.000 2.283 280 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 280 K C 0.791 177.379 176.600 -0.020 0.000 1.048 280 K CA 1.314 57.562 56.287 -0.065 0.000 0.948 280 K CB -0.013 32.460 32.500 -0.044 0.000 0.742 280 K HN 0.587 nan 8.250 nan 0.000 0.458 281 E N -0.686 119.501 120.200 -0.021 0.000 2.558 281 E HA 0.096 4.446 4.350 -0.000 0.000 0.205 281 E C 0.269 176.890 176.600 0.033 0.000 1.006 281 E CA -0.016 56.418 56.400 0.056 0.000 0.961 281 E CB 1.079 30.894 29.700 0.192 0.000 1.044 281 E HN 0.385 nan 8.360 nan 0.000 0.465 282 G N 0.973 109.761 108.800 -0.020 0.000 2.143 282 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 282 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 282 G C 0.218 175.110 174.900 -0.015 0.000 0.981 282 G CA 0.195 45.288 45.100 -0.012 0.000 0.665 282 G HN 0.174 nan 8.290 nan 0.000 0.528 283 V N 1.686 121.563 119.914 -0.062 0.000 2.427 283 V HA 0.651 4.770 4.120 -0.000 0.000 0.286 283 V C 0.885 176.913 176.094 -0.110 0.000 1.034 283 V CA 0.043 62.309 62.300 -0.058 0.000 0.893 283 V CB 1.631 33.410 31.823 -0.072 0.000 0.982 283 V HN 0.662 nan 8.190 nan 0.000 0.452 284 T N 2.070 116.601 114.554 -0.039 0.000 2.729 284 T HA 0.102 4.452 4.350 -0.000 0.000 0.296 284 T C 0.868 175.558 174.700 -0.018 0.000 0.928 284 T CA -0.463 61.615 62.100 -0.035 0.000 1.045 284 T CB 0.549 69.400 68.868 -0.029 0.000 0.902 284 T HN 0.863 nan 8.240 nan 0.000 0.500 285 W N 3.654 124.839 121.300 -0.191 0.000 2.358 285 W HA -0.227 4.432 4.660 -0.001 0.000 0.303 285 W C 1.794 178.247 176.519 -0.109 0.000 1.208 285 W CA 1.476 58.709 57.345 -0.187 0.000 1.274 285 W CB -0.456 28.850 29.460 -0.256 0.000 1.138 285 W HN 0.853 nan 8.180 nan 0.000 0.515 286 S N 0.094 115.578 115.700 -0.359 0.000 2.442 286 S HA -0.206 4.263 4.470 -0.000 0.000 0.236 286 S C 1.204 175.584 174.600 -0.367 0.000 1.007 286 S CA 1.655 59.608 58.200 -0.413 0.000 0.965 286 S CB -0.559 62.530 63.200 -0.185 0.000 0.773 286 S HN 0.216 nan 8.310 nan 0.000 0.504 287 D N -0.028 120.221 120.400 -0.251 0.000 2.216 287 D HA 0.061 4.700 4.640 -0.000 0.000 0.208 287 D C 1.561 177.746 176.300 -0.191 0.000 0.960 287 D CA 0.717 54.610 54.000 -0.179 0.000 0.861 287 D CB -0.452 40.298 40.800 -0.084 0.000 0.985 287 D HN 0.504 nan 8.370 nan 0.000 0.493 288 Y N 1.755 121.869 120.300 -0.311 0.000 2.242 288 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 288 Y C 2.492 178.092 175.900 -0.501 0.000 1.137 288 Y CA 1.601 59.545 58.100 -0.261 0.000 1.181 288 Y CB 0.126 38.569 38.460 -0.028 0.000 0.989 288 Y HN -0.088 nan 8.280 nan 0.000 0.527 289 Q N 0.248 119.556 119.800 -0.819 0.000 2.119 289 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 289 Q C 2.036 177.669 176.000 -0.611 0.000 0.972 289 Q CA 1.546 56.701 55.803 -1.080 0.000 0.847 289 Q CB -0.030 27.745 28.738 -1.606 0.000 0.903 289 Q HN 0.422 nan 8.270 nan 0.000 0.433 290 K N 0.148 120.278 120.400 -0.450 0.000 2.097 290 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 290 K C 1.568 178.021 176.600 -0.245 0.000 1.049 290 K CA 1.407 57.523 56.287 -0.285 0.000 0.933 290 K CB 0.081 32.450 32.500 -0.219 0.000 0.717 290 K HN 0.266 nan 8.250 nan 0.000 0.442 291 D N 0.822 121.047 120.400 -0.293 0.000 2.183 291 D HA -0.075 4.564 4.640 -0.000 0.000 0.203 291 D C 1.893 178.027 176.300 -0.277 0.000 0.969 291 D CA 0.791 54.624 54.000 -0.280 0.000 0.842 291 D CB 0.012 40.603 40.800 -0.348 0.000 0.957 291 D HN 0.129 nan 8.370 nan 0.000 0.484 292 L N 0.474 121.510 121.223 -0.312 0.000 2.093 292 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 292 L C 2.329 179.131 176.870 -0.113 0.000 1.085 292 L CA 0.964 55.691 54.840 -0.188 0.000 0.755 292 L CB -0.177 41.833 42.059 -0.083 0.000 0.904 292 L HN -0.075 nan 8.230 nan 0.000 0.435 293 K N 0.189 120.522 120.400 -0.112 0.000 2.097 293 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 293 K C 2.163 178.709 176.600 -0.090 0.000 1.049 293 K CA 1.260 57.509 56.287 -0.063 0.000 0.933 293 K CB 0.000 32.468 32.500 -0.054 0.000 0.717 293 K HN 0.082 nan 8.250 nan 0.000 0.442 294 K N 0.429 120.764 120.400 -0.109 0.000 2.103 294 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 294 K C 1.741 178.289 176.600 -0.086 0.000 1.052 294 K CA 1.055 57.287 56.287 -0.091 0.000 0.945 294 K CB 0.064 32.504 32.500 -0.100 0.000 0.722 294 K HN 0.110 nan 8.250 nan 0.000 0.443 295 A N -0.210 122.544 122.820 -0.109 0.000 2.206 295 A HA 0.171 4.491 4.320 -0.000 0.000 0.211 295 A C 1.222 178.751 177.584 -0.092 0.000 1.158 295 A CA 0.842 52.821 52.037 -0.097 0.000 0.761 295 A CB -0.477 18.450 19.000 -0.123 0.000 0.801 295 A HN 0.439 nan 8.150 nan 0.000 0.473 296 G N -0.797 107.929 108.800 -0.123 0.000 2.160 296 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.244 296 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.244 296 G C 0.663 175.368 174.900 -0.325 0.000 1.022 296 G CA 0.484 45.487 45.100 -0.162 0.000 0.741 296 G HN 0.541 nan 8.290 nan 0.000 0.508 297 R N -1.435 118.849 120.500 -0.361 0.000 2.476 297 R HA 0.163 4.502 4.340 -0.000 0.000 0.276 297 R C 0.112 176.277 176.300 -0.226 0.000 0.941 297 R CA -0.302 55.546 56.100 -0.420 0.000 1.088 297 R CB 0.688 30.738 30.300 -0.417 0.000 1.216 297 R HN 0.434 nan 8.270 nan 0.000 0.533 298 W N 2.018 123.051 121.300 -0.445 0.000 2.393 298 W HA 0.296 4.956 4.660 -0.000 0.000 0.315 298 W C -1.551 174.798 176.519 -0.283 0.000 1.009 298 W CA -0.546 56.663 57.345 -0.226 0.000 1.313 298 W CB 0.760 30.167 29.460 -0.089 0.000 1.269 298 W HN 0.084 nan 8.180 nan 0.000 0.420 299 H N 3.195 121.994 119.070 -0.452 0.000 2.511 299 H HA 0.499 5.054 4.556 -0.001 0.000 0.328 299 H C -0.389 174.793 175.328 -0.244 0.000 1.044 299 H CA -0.550 55.333 56.048 -0.276 0.000 1.212 299 H CB 1.914 31.481 29.762 -0.326 0.000 1.428 299 H HN -0.011 nan 8.280 nan 0.000 0.483 300 V N 2.702 122.644 119.914 0.046 0.000 2.588 300 V HA 0.352 4.472 4.120 -0.000 0.000 0.304 300 V C -0.180 175.982 176.094 0.113 0.000 1.042 300 V CA -0.790 61.544 62.300 0.057 0.000 0.877 300 V CB 1.993 33.882 31.823 0.111 0.000 0.996 300 V HN 0.857 nan 8.190 nan 0.000 0.425 301 E N 2.917 123.189 120.200 0.120 0.000 2.642 301 E HA 0.455 4.804 4.350 -0.000 0.000 0.284 301 E C -0.806 175.889 176.600 0.159 0.000 1.039 301 E CA -0.288 56.205 56.400 0.156 0.000 0.777 301 E CB 1.359 31.168 29.700 0.182 0.000 1.473 301 E HN 0.899 nan 8.360 nan 0.000 0.388 302 T N 0.296 114.919 114.554 0.116 0.000 2.908 302 T HA 0.747 5.097 4.350 -0.000 0.000 0.290 302 T C -0.492 174.266 174.700 0.096 0.000 1.034 302 T CA -0.589 61.499 62.100 -0.019 0.000 1.010 302 T CB 1.143 69.981 68.868 -0.050 0.000 1.068 302 T HN 0.371 nan 8.240 nan 0.000 0.481 303 Y N 0.000 120.312 120.300 0.021 0.000 2.660 303 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 303 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 303 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758