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 2r75_1_1 DATA FIRST_RESID 8 DATA SEQUENCE CKIKVIGVGG GGSNAVNRMY EDGIEGVELY AINTDVQHLS TLKVPNKIQI DATA SEQUENCE GEKVTRGLGA GAKPEVGEEA ALEDIDKIKE ILRDTDMVFI SAGLGGGTGT DATA SEQUENCE GAAPVIAKTA KEMGILTVAV ATLPFRFEGP RKMEKALKGL EKLKESSDAY DATA SEQUENCE IVIHNDKIKE LSNRTLTIKD AFKEVDSVLS KAVRGITSIV VTPAVINVDF DATA SEQUENCE ADVRTTLEEG GLSIIGMGEG RGDEKADIAV EKAVTSPLLE GNTIEGARRL DATA SEQUENCE LVTIWTSEDI PYDIVDEVME RIHSKVHPEA EIIFGAVLEP QEQDFIRVAI DATA SEQUENCE VATDFPEEKF QVGEKEVKFK VIK 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 8 C HA 0.000 nan 4.460 nan 0.000 0.325 8 C C 0.000 174.899 174.990 -0.151 0.000 1.270 8 C CA 0.000 58.915 59.018 -0.171 0.000 1.963 8 C CB 0.000 27.638 27.740 -0.170 0.000 2.134 9 K N 5.735 126.020 120.400 -0.191 0.000 2.292 9 K HA 0.586 4.900 4.320 -0.009 0.000 0.270 9 K C -0.579 175.956 176.600 -0.109 0.000 1.062 9 K CA -0.035 56.188 56.287 -0.107 0.000 0.916 9 K CB 0.950 33.402 32.500 -0.080 0.000 1.166 9 K HN 0.688 nan 8.250 nan 0.000 0.458 10 I N 2.760 123.316 120.570 -0.023 0.000 2.433 10 I HA 0.325 4.489 4.170 -0.009 0.000 0.292 10 I C 0.030 176.223 176.117 0.127 0.000 1.001 10 I CA -0.800 60.535 61.300 0.058 0.000 1.119 10 I CB 1.673 39.754 38.000 0.136 0.000 1.289 10 I HN 0.203 nan 8.210 nan 0.000 0.438 11 K N 4.918 125.418 120.400 0.165 0.000 2.316 11 K HA 0.714 5.028 4.320 -0.009 0.000 0.251 11 K C -1.344 175.427 176.600 0.284 0.000 0.934 11 K CA -0.803 55.622 56.287 0.229 0.000 0.802 11 K CB 3.085 35.694 32.500 0.181 0.000 1.171 11 K HN 0.254 nan 8.250 nan 0.000 0.426 12 V N 4.164 124.251 119.914 0.288 0.000 2.409 12 V HA 0.444 4.559 4.120 -0.009 0.000 0.291 12 V C -0.437 175.813 176.094 0.258 0.000 1.020 12 V CA -0.758 61.702 62.300 0.266 0.000 0.848 12 V CB 1.264 33.182 31.823 0.159 0.000 0.990 12 V HN 0.634 nan 8.190 nan 0.000 0.430 13 I N 4.081 124.778 120.570 0.210 0.000 2.382 13 I HA 0.529 4.694 4.170 -0.009 0.000 0.286 13 I C 0.803 177.000 176.117 0.134 0.000 1.002 13 I CA -0.354 61.049 61.300 0.172 0.000 1.135 13 I CB 1.787 39.837 38.000 0.083 0.000 1.288 13 I HN 0.715 nan 8.210 nan 0.000 0.448 14 G N 5.741 114.616 108.800 0.125 0.000 2.353 14 G HA2 0.536 4.490 3.960 -0.009 0.000 0.284 14 G HA3 0.536 4.490 3.960 -0.009 0.000 0.284 14 G C -0.602 174.345 174.900 0.078 0.000 1.172 14 G CA -0.224 44.933 45.100 0.096 0.000 0.854 14 G HN 0.354 nan 8.290 nan 0.000 0.485 15 V N 2.387 122.335 119.914 0.057 0.000 2.444 15 V HA 0.836 4.950 4.120 -0.009 0.000 0.294 15 V C 0.828 176.931 176.094 0.015 0.000 1.022 15 V CA 0.461 62.782 62.300 0.036 0.000 0.850 15 V CB 0.432 32.271 31.823 0.026 0.000 0.992 15 V HN 1.724 nan 8.190 nan 0.000 0.426 16 G N 4.141 112.943 108.800 0.003 0.000 2.782 16 G HA2 0.069 4.023 3.960 -0.009 0.000 0.228 16 G HA3 0.069 4.023 3.960 -0.009 0.000 0.228 16 G C 0.798 175.648 174.900 -0.083 0.000 1.372 16 G CA 0.113 45.189 45.100 -0.040 0.000 0.862 16 G HN 1.290 nan 8.290 nan 0.000 0.547 17 G N -0.455 108.216 108.800 -0.215 0.000 2.434 17 G HA2 0.257 4.211 3.960 -0.009 0.000 0.214 17 G HA3 0.257 4.211 3.960 -0.009 0.000 0.214 17 G C 1.965 176.748 174.900 -0.195 0.000 1.202 17 G CA 2.079 46.898 45.100 -0.469 0.000 0.788 17 G HN 1.918 nan 8.290 nan 0.000 0.539 18 G N 0.725 109.440 108.800 -0.140 0.000 2.418 18 G HA2 0.077 4.031 3.960 -0.009 0.000 0.217 18 G HA3 0.077 4.031 3.960 -0.009 0.000 0.217 18 G C 1.795 176.702 174.900 0.012 0.000 1.158 18 G CA 1.394 46.452 45.100 -0.070 0.000 0.771 18 G HN 0.613 nan 8.290 nan 0.000 0.545 19 G N 0.666 109.476 108.800 0.017 0.000 2.440 19 G HA2 -0.171 3.783 3.960 -0.009 0.000 0.218 19 G HA3 -0.171 3.783 3.960 -0.009 0.000 0.218 19 G C 2.134 177.077 174.900 0.072 0.000 1.154 19 G CA 1.466 46.596 45.100 0.050 0.000 0.767 19 G HN 0.417 nan 8.290 nan 0.000 0.552 20 S N 1.113 116.863 115.700 0.083 0.000 2.368 20 S HA -0.130 4.334 4.470 -0.009 0.000 0.225 20 S C 2.341 177.020 174.600 0.130 0.000 1.030 20 S CA 1.183 59.456 58.200 0.122 0.000 0.999 20 S CB -0.294 63.023 63.200 0.194 0.000 0.844 20 S HN 0.378 nan 8.310 nan 0.000 0.459 21 N N 1.983 120.774 118.700 0.151 0.000 2.166 21 N HA -0.005 4.729 4.740 -0.009 0.000 0.186 21 N C 1.741 177.313 175.510 0.103 0.000 1.019 21 N CA 1.247 54.375 53.050 0.129 0.000 0.856 21 N CB -0.627 37.936 38.487 0.128 0.000 0.993 21 N HN 0.425 nan 8.380 nan 0.000 0.426 22 A N 0.454 123.331 122.820 0.096 0.000 1.898 22 A HA -0.059 4.255 4.320 -0.009 0.000 0.216 22 A C 2.424 180.056 177.584 0.081 0.000 1.181 22 A CA 1.208 53.298 52.037 0.089 0.000 0.620 22 A CB -0.647 18.403 19.000 0.084 0.000 0.819 22 A HN 0.111 nan 8.150 nan 0.000 0.442 23 V N 0.613 120.575 119.914 0.081 0.000 2.427 23 V HA -0.217 3.897 4.120 -0.009 0.000 0.248 23 V C 2.346 178.493 176.094 0.088 0.000 1.051 23 V CA 2.124 64.471 62.300 0.078 0.000 1.048 23 V CB -1.108 30.760 31.823 0.076 0.000 0.666 23 V HN 0.694 nan 8.190 nan 0.000 0.456 24 N N 0.492 119.241 118.700 0.083 0.000 2.166 24 N HA -0.219 4.515 4.740 -0.009 0.000 0.186 24 N C 1.894 177.488 175.510 0.140 0.000 1.019 24 N CA 1.369 54.479 53.050 0.100 0.000 0.856 24 N CB -0.185 38.341 38.487 0.065 0.000 0.993 24 N HN 0.281 nan 8.380 nan 0.000 0.426 25 R N 0.265 120.828 120.500 0.105 0.000 2.092 25 R HA 0.108 4.442 4.340 -0.009 0.000 0.231 25 R C 1.960 178.310 176.300 0.082 0.000 1.119 25 R CA 1.350 57.502 56.100 0.087 0.000 0.970 25 R CB -0.393 29.952 30.300 0.075 0.000 0.864 25 R HN 0.326 nan 8.270 nan 0.000 0.440 26 M N -0.979 118.674 119.600 0.090 0.000 2.117 26 M HA -0.171 4.303 4.480 -0.009 0.000 0.262 26 M C 1.822 178.186 176.300 0.106 0.000 1.065 26 M CA 1.824 57.171 55.300 0.079 0.000 1.114 26 M CB -0.515 32.122 32.600 0.062 0.000 1.361 26 M HN 0.162 nan 8.290 nan 0.000 0.408 27 Y N 1.431 121.733 120.300 0.004 0.000 2.114 27 Y HA -0.230 4.317 4.550 -0.004 0.000 0.284 27 Y C 2.057 177.958 175.900 0.001 0.000 1.143 27 Y CA 1.928 60.026 58.100 -0.003 0.000 1.135 27 Y CB -0.326 38.128 38.460 -0.011 0.000 0.980 27 Y HN 0.238 nan 8.280 nan 0.000 0.499 28 E N -0.416 119.783 120.200 -0.002 0.000 2.153 28 E HA -0.202 4.143 4.350 -0.009 0.000 0.194 28 E C 1.385 177.927 176.600 -0.097 0.000 0.988 28 E CA 1.227 57.569 56.400 -0.096 0.000 0.811 28 E CB -0.139 29.567 29.700 0.011 0.000 0.746 28 E HN 0.494 nan 8.360 nan 0.000 0.466 29 D N -0.636 119.738 120.400 -0.042 0.000 2.378 29 D HA 0.005 4.639 4.640 -0.009 0.000 0.227 29 D C 0.916 177.195 176.300 -0.035 0.000 1.012 29 D CA 0.916 54.899 54.000 -0.029 0.000 0.905 29 D CB 0.371 41.174 40.800 0.004 0.000 0.895 29 D HN 0.317 nan 8.370 nan 0.000 0.532 30 G N 1.346 110.095 108.800 -0.084 0.000 2.142 30 G HA2 -0.295 3.659 3.960 -0.009 0.000 0.225 30 G HA3 -0.295 3.659 3.960 -0.009 0.000 0.225 30 G C 0.364 175.251 174.900 -0.022 0.000 1.015 30 G CA -0.119 44.931 45.100 -0.083 0.000 0.716 30 G HN 0.435 nan 8.290 nan 0.000 0.508 31 I N 0.453 121.027 120.570 0.007 0.000 2.752 31 I HA 0.224 4.389 4.170 -0.009 0.000 0.289 31 I C -0.032 176.104 176.117 0.031 0.000 1.197 31 I CA 0.326 61.648 61.300 0.036 0.000 1.432 31 I CB 0.356 38.385 38.000 0.047 0.000 1.359 31 I HN 0.137 nan 8.210 nan 0.000 0.571 32 E N 4.868 125.085 120.200 0.029 0.000 2.277 32 E HA 0.405 4.749 4.350 -0.009 0.000 0.266 32 E C 0.370 176.987 176.600 0.028 0.000 0.901 32 E CA 0.026 56.441 56.400 0.025 0.000 0.782 32 E CB 1.704 31.414 29.700 0.015 0.000 1.228 32 E HN 0.833 nan 8.360 nan 0.000 0.424 33 G N 0.268 109.084 108.800 0.027 0.000 2.153 33 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.252 33 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.252 33 G C 0.115 175.037 174.900 0.035 0.000 0.994 33 G CA 0.617 45.732 45.100 0.025 0.000 0.698 33 G HN 0.617 nan 8.290 nan 0.000 0.521 34 V N -3.962 115.980 119.914 0.046 0.000 2.925 34 V HA 0.873 4.987 4.120 -0.009 0.000 0.311 34 V C -0.380 175.750 176.094 0.060 0.000 1.104 34 V CA -1.504 60.835 62.300 0.065 0.000 0.954 34 V CB 2.150 34.017 31.823 0.074 0.000 1.022 34 V HN 0.242 nan 8.190 nan 0.000 0.427 35 E N 3.400 123.649 120.200 0.081 0.000 2.175 35 E HA 0.642 4.986 4.350 -0.009 0.000 0.278 35 E C -1.225 175.395 176.600 0.033 0.000 0.969 35 E CA -0.607 55.811 56.400 0.030 0.000 0.796 35 E CB 2.212 31.972 29.700 0.101 0.000 1.104 35 E HN 0.640 nan 8.360 nan 0.000 0.395 36 L N 3.381 124.503 121.223 -0.168 0.000 2.334 36 L HA 0.526 4.860 4.340 -0.009 0.000 0.276 36 L C -0.999 175.627 176.870 -0.406 0.000 1.014 36 L CA -0.892 53.878 54.840 -0.117 0.000 0.815 36 L CB 0.629 42.641 42.059 -0.077 0.000 1.268 36 L HN 0.517 nan 8.230 nan 0.000 0.428 37 Y N 0.779 121.080 120.300 0.002 0.000 2.524 37 Y HA 0.710 5.260 4.550 0.001 0.000 0.347 37 Y C -0.123 175.779 175.900 0.004 0.000 1.005 37 Y CA -0.931 57.166 58.100 -0.005 0.000 1.025 37 Y CB 2.287 40.752 38.460 0.009 0.000 1.275 37 Y HN 0.546 nan 8.280 nan 0.000 0.460 38 A N 3.513 126.415 122.820 0.137 0.000 2.335 38 A HA 0.831 5.145 4.320 -0.009 0.000 0.304 38 A C -1.235 176.411 177.584 0.103 0.000 1.118 38 A CA -0.565 51.532 52.037 0.101 0.000 0.757 38 A CB 0.425 19.459 19.000 0.057 0.000 1.188 38 A HN 0.707 nan 8.150 nan 0.000 0.460 39 I N 2.807 123.431 120.570 0.090 0.000 2.406 39 I HA 0.441 4.605 4.170 -0.009 0.000 0.290 39 I C -0.458 175.691 176.117 0.053 0.000 0.999 39 I CA -0.595 60.744 61.300 0.065 0.000 1.124 39 I CB 1.938 39.966 38.000 0.046 0.000 1.289 39 I HN 0.656 nan 8.210 nan 0.000 0.441 40 N N 2.046 120.774 118.700 0.047 0.000 2.591 40 N HA 0.265 5.000 4.740 -0.009 0.000 0.263 40 N C 0.239 175.765 175.510 0.027 0.000 1.308 40 N CA -0.331 52.741 53.050 0.037 0.000 0.837 40 N CB 2.204 40.730 38.487 0.065 0.000 1.548 40 N HN 0.617 nan 8.380 nan 0.000 0.493 41 T N -2.993 111.569 114.554 0.014 0.000 3.065 41 T HA 0.098 4.442 4.350 -0.009 0.000 0.252 41 T C 0.215 174.924 174.700 0.016 0.000 1.099 41 T CA 0.281 62.387 62.100 0.011 0.000 1.063 41 T CB 0.016 68.885 68.868 0.001 0.000 0.948 41 T HN 0.352 nan 8.240 nan 0.000 0.506 42 D N 1.381 121.795 120.400 0.024 0.000 2.443 42 D HA 0.285 4.919 4.640 -0.009 0.000 0.221 42 D C 1.090 177.428 176.300 0.063 0.000 1.097 42 D CA -0.665 53.357 54.000 0.037 0.000 0.865 42 D CB 1.311 42.127 40.800 0.027 0.000 1.034 42 D HN -0.046 nan 8.370 nan 0.000 0.511 43 V N 3.580 123.521 119.914 0.044 0.000 2.515 43 V HA -0.212 3.903 4.120 -0.009 0.000 0.250 43 V C 2.365 178.483 176.094 0.040 0.000 1.058 43 V CA 1.574 63.897 62.300 0.038 0.000 1.064 43 V CB -0.469 31.367 31.823 0.023 0.000 0.675 43 V HN 0.534 nan 8.190 nan 0.000 0.461 44 Q N 0.221 120.048 119.800 0.046 0.000 2.061 44 Q HA -0.263 4.072 4.340 -0.009 0.000 0.204 44 Q C 2.255 178.285 176.000 0.050 0.000 0.984 44 Q CA 2.191 58.018 55.803 0.039 0.000 0.846 44 Q CB -0.670 28.092 28.738 0.041 0.000 0.902 44 Q HN 0.751 nan 8.270 nan 0.000 0.421 45 H N -0.246 118.822 119.070 -0.003 0.000 2.353 45 H HA -0.086 4.462 4.556 -0.013 0.000 0.300 45 H C 1.925 177.250 175.328 -0.005 0.000 1.090 45 H CA 1.656 57.702 56.048 -0.005 0.000 1.327 45 H CB 0.003 29.761 29.762 -0.007 0.000 1.383 45 H HN 0.335 nan 8.280 nan 0.000 0.508 46 L N 0.747 122.000 121.223 0.050 0.000 2.079 46 L HA -0.199 4.135 4.340 -0.009 0.000 0.210 46 L C 2.941 179.769 176.870 -0.071 0.000 1.081 46 L CA 1.574 56.410 54.840 -0.008 0.000 0.752 46 L CB -0.494 41.582 42.059 0.028 0.000 0.896 46 L HN 0.354 nan 8.230 nan 0.000 0.433 47 S N -1.420 114.248 115.700 -0.053 0.000 2.442 47 S HA -0.168 4.296 4.470 -0.009 0.000 0.236 47 S C 1.905 176.458 174.600 -0.079 0.000 1.007 47 S CA 1.327 59.495 58.200 -0.053 0.000 0.965 47 S CB -0.779 62.404 63.200 -0.029 0.000 0.773 47 S HN 0.600 nan 8.310 nan 0.000 0.504 48 T N -0.351 114.124 114.554 -0.132 0.000 3.088 48 T HA 0.330 4.674 4.350 -0.009 0.000 0.259 48 T C 0.604 175.216 174.700 -0.146 0.000 1.122 48 T CA -0.234 61.780 62.100 -0.144 0.000 1.095 48 T CB -0.554 68.187 68.868 -0.211 0.000 0.930 48 T HN 0.363 nan 8.240 nan 0.000 0.508 49 L N 0.884 122.012 121.223 -0.158 0.000 2.421 49 L HA 0.449 4.783 4.340 -0.009 0.000 0.263 49 L C 1.303 178.115 176.870 -0.095 0.000 1.122 49 L CA -0.789 53.975 54.840 -0.127 0.000 0.804 49 L CB 1.105 43.087 42.059 -0.127 0.000 1.150 49 L HN -0.004 nan 8.230 nan 0.000 0.457 50 K N 0.492 120.846 120.400 -0.077 0.000 2.361 50 K HA 0.138 4.453 4.320 -0.009 0.000 0.194 50 K C -0.006 176.354 176.600 -0.399 0.000 1.032 50 K CA -0.101 56.127 56.287 -0.099 0.000 1.048 50 K CB 0.391 32.961 32.500 0.116 0.000 0.842 50 K HN 0.273 nan 8.250 nan 0.000 0.526 51 V N 3.705 123.405 119.914 -0.357 0.000 2.584 51 V HA -0.070 4.044 4.120 -0.009 0.000 0.303 51 V C -1.448 174.387 176.094 -0.431 0.000 1.035 51 V CA -0.436 61.585 62.300 -0.465 0.000 1.172 51 V CB 0.638 32.334 31.823 -0.211 0.000 0.896 51 V HN 0.098 nan 8.190 nan 0.000 0.486 52 P HA -0.064 nan 4.420 nan 0.000 0.217 52 P C -0.049 177.101 177.300 -0.251 0.000 1.150 52 P CA 1.079 63.974 63.100 -0.342 0.000 0.832 52 P CB 0.130 31.645 31.700 -0.309 0.000 0.787 53 N N -0.106 118.416 118.700 -0.297 0.000 2.446 53 N HA 0.305 5.040 4.740 -0.009 0.000 0.265 53 N C -0.729 174.732 175.510 -0.082 0.000 0.975 53 N CA -0.560 52.356 53.050 -0.223 0.000 0.928 53 N CB 1.140 39.333 38.487 -0.490 0.000 1.160 53 N HN -0.133 nan 8.380 nan 0.000 0.495 54 K N 2.553 122.938 120.400 -0.025 0.000 2.358 54 K HA 0.522 4.837 4.320 -0.009 0.000 0.260 54 K C -1.045 175.581 176.600 0.042 0.000 0.956 54 K CA -0.615 55.677 56.287 0.009 0.000 0.834 54 K CB 1.649 34.139 32.500 -0.018 0.000 1.102 54 K HN 0.326 nan 8.250 nan 0.000 0.431 55 I N 2.642 123.251 120.570 0.064 0.000 2.499 55 I HA 0.218 4.382 4.170 -0.009 0.000 0.288 55 I C -0.209 175.934 176.117 0.043 0.000 1.048 55 I CA -0.631 60.705 61.300 0.060 0.000 1.062 55 I CB 1.658 39.706 38.000 0.080 0.000 1.238 55 I HN 0.686 nan 8.210 nan 0.000 0.426 56 Q N 6.540 126.359 119.800 0.031 0.000 2.293 56 Q HA 0.665 5.000 4.340 -0.009 0.000 0.251 56 Q C -0.934 175.077 176.000 0.018 0.000 0.930 56 Q CA -0.412 55.406 55.803 0.024 0.000 0.893 56 Q CB 1.757 30.506 28.738 0.019 0.000 1.215 56 Q HN 0.713 nan 8.270 nan 0.000 0.425 57 I N -0.729 119.850 120.570 0.014 0.000 2.892 57 I HA 0.768 4.933 4.170 -0.009 0.000 0.306 57 I C 0.459 176.579 176.117 0.005 0.000 1.078 57 I CA -0.475 60.829 61.300 0.007 0.000 1.032 57 I CB 2.023 40.024 38.000 0.003 0.000 1.229 57 I HN 0.782 nan 8.210 nan 0.000 0.435 58 G N 2.434 111.235 108.800 0.002 0.000 2.147 58 G HA2 -0.275 3.679 3.960 -0.009 0.000 0.244 58 G HA3 -0.275 3.679 3.960 -0.009 0.000 0.244 58 G C 0.645 175.546 174.900 0.003 0.000 1.005 58 G CA 0.634 45.734 45.100 0.001 0.000 0.713 58 G HN 1.008 nan 8.290 nan 0.000 0.515 59 E N 0.115 120.317 120.200 0.004 0.000 2.070 59 E HA -0.241 4.103 4.350 -0.009 0.000 0.197 59 E C 2.251 178.853 176.600 0.003 0.000 1.004 59 E CA 1.649 58.052 56.400 0.004 0.000 0.805 59 E CB -0.132 29.571 29.700 0.004 0.000 0.744 59 E HN 0.642 nan 8.360 nan 0.000 0.451 60 K N 0.082 120.483 120.400 0.001 0.000 2.025 60 K HA -0.108 4.206 4.320 -0.009 0.000 0.207 60 K C 2.083 178.683 176.600 0.000 0.000 1.049 60 K CA 1.326 57.613 56.287 0.001 0.000 0.933 60 K CB -0.049 32.451 32.500 -0.001 0.000 0.714 60 K HN 0.136 nan 8.250 nan 0.000 0.438 61 V N 0.757 120.671 119.914 -0.000 0.000 3.052 61 V HA -0.078 4.036 4.120 -0.009 0.000 0.254 61 V C 1.802 177.896 176.094 0.000 0.000 1.100 61 V CA 2.058 64.357 62.300 -0.001 0.000 1.112 61 V CB 0.217 32.038 31.823 -0.002 0.000 0.738 61 V HN 0.715 nan 8.190 nan 0.000 0.469 62 T N -3.740 110.814 114.554 0.001 0.000 2.975 62 T HA 0.160 4.504 4.350 -0.009 0.000 0.257 62 T C 0.985 175.687 174.700 0.004 0.000 1.003 62 T CA 0.141 62.242 62.100 0.002 0.000 0.932 62 T CB 0.081 68.950 68.868 0.002 0.000 1.087 62 T HN 0.428 nan 8.240 nan 0.000 0.512 63 R N 0.891 121.393 120.500 0.004 0.000 3.875 63 R HA -0.176 4.158 4.340 -0.009 0.000 0.321 63 R C 1.294 177.598 176.300 0.007 0.000 1.196 63 R CA 0.789 56.892 56.100 0.005 0.000 0.868 63 R CB -2.915 27.387 30.300 0.005 0.000 1.333 63 R HN 1.307 nan 8.270 nan 0.000 0.522 64 G N -0.263 108.542 108.800 0.008 0.000 2.159 64 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.256 64 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.256 64 G C 0.466 175.374 174.900 0.014 0.000 0.977 64 G CA 0.373 45.480 45.100 0.012 0.000 0.652 64 G HN 0.355 nan 8.290 nan 0.000 0.531 65 L N 0.383 121.612 121.223 0.010 0.000 2.818 65 L HA 0.528 4.863 4.340 -0.009 0.000 0.243 65 L C 1.472 178.346 176.870 0.006 0.000 1.185 65 L CA 0.248 55.094 54.840 0.010 0.000 0.988 65 L CB -0.054 42.010 42.059 0.008 0.000 1.292 65 L HN 1.050 nan 8.230 nan 0.000 0.519 66 G N 0.301 109.103 108.800 0.004 0.000 2.756 66 G HA2 -0.108 3.846 3.960 -0.009 0.000 0.678 66 G HA3 -0.108 3.846 3.960 -0.009 0.000 0.678 66 G C 0.210 175.107 174.900 -0.005 0.000 1.349 66 G CA -0.282 44.815 45.100 -0.005 0.000 0.847 66 G HN 0.163 nan 8.290 nan 0.000 0.548 67 A N -0.334 122.480 122.820 -0.010 0.000 2.348 67 A HA 0.646 4.960 4.320 -0.009 0.000 0.224 67 A C 2.344 179.924 177.584 -0.006 0.000 1.227 67 A CA 1.583 53.615 52.037 -0.008 0.000 0.885 67 A CB -0.548 18.447 19.000 -0.010 0.000 0.933 67 A HN 2.979 nan 8.150 nan 0.000 0.506 68 G N -1.386 107.411 108.800 -0.006 0.000 2.225 68 G HA2 0.079 4.034 3.960 -0.009 0.000 0.267 68 G HA3 0.079 4.034 3.960 -0.009 0.000 0.267 68 G C 1.014 175.914 174.900 -0.001 0.000 1.024 68 G CA 0.954 46.052 45.100 -0.002 0.000 0.784 68 G HN 2.109 nan 8.290 nan 0.000 0.507 69 A N -2.219 120.599 122.820 -0.004 0.000 2.952 69 A HA -0.187 4.127 4.320 -0.009 0.000 0.252 69 A C 0.760 178.345 177.584 0.000 0.000 1.323 69 A CA 2.364 54.401 52.037 -0.001 0.000 0.957 69 A CB -1.643 17.361 19.000 0.006 0.000 1.130 69 A HN 1.250 nan 8.150 nan 0.000 0.799 70 K N -0.743 119.656 120.400 -0.002 0.000 2.334 70 K HA 0.413 4.727 4.320 -0.009 0.000 0.265 70 K C -2.115 174.482 176.600 -0.005 0.000 1.039 70 K CA -1.907 54.379 56.287 -0.002 0.000 0.920 70 K CB 1.453 33.952 32.500 -0.002 0.000 1.160 70 K HN 0.062 nan 8.250 nan 0.000 0.451 71 P HA -0.242 nan 4.420 nan 0.000 0.217 71 P C 1.071 178.365 177.300 -0.011 0.000 1.148 71 P CA 1.139 64.233 63.100 -0.009 0.000 0.828 71 P CB 0.382 32.076 31.700 -0.009 0.000 0.783 72 E N -0.204 119.990 120.200 -0.009 0.000 2.110 72 E HA -0.134 4.211 4.350 -0.009 0.000 0.193 72 E C 1.706 178.301 176.600 -0.009 0.000 0.988 72 E CA 1.200 57.594 56.400 -0.010 0.000 0.804 72 E CB -1.158 28.537 29.700 -0.008 0.000 0.745 72 E HN -0.024 nan 8.360 nan 0.000 0.458 73 V N 0.193 120.103 119.914 -0.007 0.000 2.453 73 V HA -0.086 4.029 4.120 -0.009 0.000 0.247 73 V C 2.286 178.375 176.094 -0.008 0.000 1.048 73 V CA 1.673 63.969 62.300 -0.007 0.000 1.049 73 V CB -0.938 30.882 31.823 -0.005 0.000 0.672 73 V HN 0.496 nan 8.190 nan 0.000 0.457 74 G N -0.409 108.385 108.800 -0.010 0.000 2.418 74 G HA2 -0.306 3.648 3.960 -0.009 0.000 0.217 74 G HA3 -0.306 3.648 3.960 -0.009 0.000 0.217 74 G C 1.511 176.403 174.900 -0.012 0.000 1.158 74 G CA 1.022 46.115 45.100 -0.011 0.000 0.771 74 G HN 0.575 nan 8.290 nan 0.000 0.545 75 E N 0.499 120.691 120.200 -0.014 0.000 2.051 75 E HA -0.169 4.175 4.350 -0.009 0.000 0.192 75 E C 2.315 178.906 176.600 -0.014 0.000 0.991 75 E CA 1.355 57.745 56.400 -0.017 0.000 0.799 75 E CB -0.167 29.522 29.700 -0.019 0.000 0.748 75 E HN 0.603 nan 8.360 nan 0.000 0.449 76 E N 0.164 120.357 120.200 -0.012 0.000 2.110 76 E HA -0.206 4.138 4.350 -0.009 0.000 0.193 76 E C 2.034 178.628 176.600 -0.009 0.000 0.988 76 E CA 0.919 57.312 56.400 -0.010 0.000 0.804 76 E CB -0.166 29.529 29.700 -0.008 0.000 0.745 76 E HN 0.384 nan 8.360 nan 0.000 0.458 77 A N 1.542 124.357 122.820 -0.008 0.000 1.883 77 A HA -0.166 4.149 4.320 -0.009 0.000 0.217 77 A C 2.412 179.991 177.584 -0.008 0.000 1.186 77 A CA 1.830 53.863 52.037 -0.006 0.000 0.624 77 A CB -0.746 18.251 19.000 -0.005 0.000 0.822 77 A HN 0.307 nan 8.150 nan 0.000 0.444 78 A N -0.375 122.439 122.820 -0.010 0.000 1.902 78 A HA -0.026 4.289 4.320 -0.009 0.000 0.217 78 A C 2.183 179.758 177.584 -0.015 0.000 1.181 78 A CA 1.505 53.534 52.037 -0.013 0.000 0.623 78 A CB -0.618 18.372 19.000 -0.016 0.000 0.818 78 A HN 0.475 nan 8.150 nan 0.000 0.443 79 L N -0.986 120.228 121.223 -0.014 0.000 2.046 79 L HA -0.181 4.153 4.340 -0.009 0.000 0.208 79 L C 2.646 179.509 176.870 -0.012 0.000 1.077 79 L CA 1.561 56.392 54.840 -0.015 0.000 0.747 79 L CB -0.482 41.568 42.059 -0.014 0.000 0.896 79 L HN 0.326 nan 8.230 nan 0.000 0.432 80 E N 0.313 120.507 120.200 -0.010 0.000 2.118 80 E HA -0.200 4.144 4.350 -0.009 0.000 0.195 80 E C 0.904 177.499 176.600 -0.008 0.000 0.992 80 E CA 1.232 57.627 56.400 -0.008 0.000 0.804 80 E CB -0.032 29.665 29.700 -0.006 0.000 0.741 80 E HN 0.342 nan 8.360 nan 0.000 0.458 81 D N -0.591 119.804 120.400 -0.009 0.000 2.643 81 D HA 0.088 4.723 4.640 -0.009 0.000 0.244 81 D C 1.244 177.536 176.300 -0.014 0.000 1.257 81 D CA -0.149 53.846 54.000 -0.009 0.000 0.831 81 D CB 0.008 40.805 40.800 -0.006 0.000 1.043 81 D HN 0.233 nan 8.370 nan 0.000 0.488 82 I N 1.360 121.921 120.570 -0.016 0.000 2.454 82 I HA -0.262 3.902 4.170 -0.009 0.000 0.254 82 I C 1.853 177.957 176.117 -0.022 0.000 1.156 82 I CA 1.294 62.582 61.300 -0.020 0.000 1.433 82 I CB 0.304 38.293 38.000 -0.019 0.000 1.082 82 I HN -0.043 nan 8.210 nan 0.000 0.432 83 D N 0.826 121.215 120.400 -0.018 0.000 2.144 83 D HA -0.259 4.375 4.640 -0.009 0.000 0.199 83 D C 1.830 178.118 176.300 -0.020 0.000 0.984 83 D CA 1.374 55.364 54.000 -0.017 0.000 0.834 83 D CB -0.543 40.249 40.800 -0.012 0.000 0.955 83 D HN 0.363 nan 8.370 nan 0.000 0.465 84 K N 0.232 120.621 120.400 -0.018 0.000 2.057 84 K HA -0.019 4.296 4.320 -0.009 0.000 0.207 84 K C 2.510 179.087 176.600 -0.038 0.000 1.049 84 K CA 0.930 57.206 56.287 -0.019 0.000 0.931 84 K CB -0.060 32.435 32.500 -0.010 0.000 0.714 84 K HN 0.218 nan 8.250 nan 0.000 0.440 85 I N 1.415 121.960 120.570 -0.042 0.000 2.252 85 I HA -0.261 3.903 4.170 -0.009 0.000 0.245 85 I C 2.135 178.208 176.117 -0.073 0.000 1.102 85 I CA 1.314 62.576 61.300 -0.064 0.000 1.385 85 I CB -0.150 37.821 38.000 -0.049 0.000 1.064 85 I HN 0.099 nan 8.210 nan 0.000 0.414 86 K N 0.280 120.649 120.400 -0.052 0.000 2.097 86 K HA -0.245 4.069 4.320 -0.009 0.000 0.206 86 K C 2.067 178.635 176.600 -0.053 0.000 1.049 86 K CA 1.443 57.700 56.287 -0.049 0.000 0.933 86 K CB -0.144 32.336 32.500 -0.034 0.000 0.717 86 K HN 0.113 nan 8.250 nan 0.000 0.442 87 E N 1.645 121.816 120.200 -0.047 0.000 2.077 87 E HA -0.185 4.160 4.350 -0.009 0.000 0.193 87 E C 1.767 178.329 176.600 -0.063 0.000 0.989 87 E CA 1.118 57.494 56.400 -0.040 0.000 0.800 87 E CB -0.184 29.503 29.700 -0.022 0.000 0.746 87 E HN 0.364 nan 8.360 nan 0.000 0.452 88 I N -1.322 119.178 120.570 -0.116 0.000 2.493 88 I HA -0.095 4.070 4.170 -0.009 0.000 0.254 88 I C 1.761 177.738 176.117 -0.234 0.000 1.160 88 I CA 1.363 62.522 61.300 -0.235 0.000 1.445 88 I CB -0.288 37.424 38.000 -0.480 0.000 1.086 88 I HN 0.078 nan 8.210 nan 0.000 0.433 89 L N 0.653 121.781 121.223 -0.158 0.000 2.492 89 L HA 0.153 4.488 4.340 -0.009 0.000 0.223 89 L C 1.546 178.373 176.870 -0.072 0.000 1.132 89 L CA -0.045 54.724 54.840 -0.118 0.000 0.850 89 L CB -0.523 41.480 42.059 -0.093 0.000 0.966 89 L HN 0.257 nan 8.230 nan 0.000 0.454 90 R N 1.409 121.875 120.500 -0.057 0.000 2.640 90 R HA -0.097 4.237 4.340 -0.009 0.000 0.270 90 R C -0.367 175.917 176.300 -0.028 0.000 1.024 90 R CA 0.355 56.434 56.100 -0.035 0.000 1.085 90 R CB 0.155 30.440 30.300 -0.025 0.000 0.963 90 R HN 0.185 nan 8.270 nan 0.000 0.426 91 D N 1.789 122.174 120.400 -0.025 0.000 2.718 91 D HA -0.131 4.503 4.640 -0.009 0.000 0.242 91 D C -1.195 175.085 176.300 -0.033 0.000 1.123 91 D CA 1.453 55.438 54.000 -0.024 0.000 0.690 91 D CB -1.170 39.622 40.800 -0.013 0.000 1.059 91 D HN 0.636 nan 8.370 nan 0.000 0.429 92 T N -0.093 114.433 114.554 -0.046 0.000 2.881 92 T HA 0.265 4.609 4.350 -0.009 0.000 0.290 92 T C 0.821 175.467 174.700 -0.090 0.000 1.000 92 T CA -0.781 61.283 62.100 -0.061 0.000 0.978 92 T CB 2.338 71.177 68.868 -0.048 0.000 0.997 92 T HN -0.180 nan 8.240 nan 0.000 0.443 93 D N 1.646 121.945 120.400 -0.169 0.000 2.201 93 D HA 0.116 4.751 4.640 -0.009 0.000 0.209 93 D C 0.489 176.683 176.300 -0.176 0.000 0.961 93 D CA 0.730 54.563 54.000 -0.278 0.000 0.861 93 D CB 0.579 40.951 40.800 -0.713 0.000 0.997 93 D HN 0.365 nan 8.370 nan 0.000 0.486 94 M N 0.926 120.432 119.600 -0.157 0.000 2.433 94 M HA 0.358 4.833 4.480 -0.009 0.000 0.290 94 M C -2.170 174.103 176.300 -0.044 0.000 1.173 94 M CA -0.573 54.699 55.300 -0.047 0.000 0.905 94 M CB 3.189 35.808 32.600 0.030 0.000 1.692 94 M HN -0.284 nan 8.290 nan 0.000 0.462 95 V N 4.696 124.556 119.914 -0.090 0.000 2.709 95 V HA 0.635 4.750 4.120 -0.009 0.000 0.308 95 V C -1.752 174.259 176.094 -0.139 0.000 1.062 95 V CA -0.425 61.861 62.300 -0.024 0.000 0.901 95 V CB 2.188 34.005 31.823 -0.011 0.000 1.003 95 V HN 0.810 nan 8.190 nan 0.000 0.425 96 F N 6.333 126.321 119.950 0.064 0.000 2.415 96 F HA 0.604 5.121 4.527 -0.016 0.000 0.348 96 F C 0.343 176.179 175.800 0.060 0.000 1.119 96 F CA -0.472 57.569 58.000 0.068 0.000 1.069 96 F CB 1.484 40.531 39.000 0.079 0.000 1.124 96 F HN 0.249 nan 8.300 nan 0.000 0.472 97 I N 2.769 123.457 120.570 0.197 0.000 2.371 97 I HA 0.195 4.359 4.170 -0.009 0.000 0.282 97 I C -0.133 176.065 176.117 0.136 0.000 1.031 97 I CA -0.378 61.000 61.300 0.129 0.000 1.180 97 I CB 1.243 39.282 38.000 0.066 0.000 1.336 97 I HN 0.465 nan 8.210 nan 0.000 0.467 98 S N 5.606 121.384 115.700 0.131 0.000 2.438 98 S HA 0.823 5.287 4.470 -0.009 0.000 0.293 98 S C -0.395 174.252 174.600 0.078 0.000 1.141 98 S CA -0.331 57.936 58.200 0.112 0.000 1.080 98 S CB 0.763 64.029 63.200 0.109 0.000 0.978 98 S HN 0.692 nan 8.310 nan 0.000 0.479 99 A N 3.675 126.534 122.820 0.065 0.000 2.455 99 A HA 0.744 5.059 4.320 -0.009 0.000 0.300 99 A C 0.023 177.630 177.584 0.038 0.000 1.040 99 A CA -0.534 51.528 52.037 0.042 0.000 0.697 99 A CB 1.340 20.358 19.000 0.030 0.000 1.265 99 A HN 1.042 nan 8.150 nan 0.000 0.407 100 G N 1.694 110.510 108.800 0.025 0.000 2.356 100 G HA2 0.517 4.471 3.960 -0.009 0.000 0.300 100 G HA3 0.517 4.471 3.960 -0.009 0.000 0.300 100 G C -0.155 174.755 174.900 0.017 0.000 1.107 100 G CA -0.299 44.816 45.100 0.026 0.000 0.960 100 G HN 0.680 nan 8.290 nan 0.000 0.418 101 L N 2.043 123.280 121.223 0.023 0.000 2.397 101 L HA 0.537 4.871 4.340 -0.009 0.000 0.271 101 L C 1.419 178.302 176.870 0.023 0.000 1.148 101 L CA 0.657 55.509 54.840 0.020 0.000 0.825 101 L CB 1.332 43.406 42.059 0.025 0.000 1.117 101 L HN 0.792 nan 8.230 nan 0.000 0.456 102 G N 1.502 110.313 108.800 0.018 0.000 2.421 102 G HA2 -0.130 3.824 3.960 -0.009 0.000 0.188 102 G HA3 -0.130 3.824 3.960 -0.009 0.000 0.188 102 G C 0.283 175.192 174.900 0.014 0.000 1.001 102 G CA -0.300 44.813 45.100 0.022 0.000 0.693 102 G HN 0.979 nan 8.290 nan 0.000 0.479 103 G N -0.603 108.198 108.800 0.002 0.000 2.583 103 G HA2 0.597 4.551 3.960 -0.009 0.000 0.280 103 G HA3 0.597 4.551 3.960 -0.009 0.000 0.280 103 G C 1.156 176.051 174.900 -0.009 0.000 1.376 103 G CA 0.302 45.398 45.100 -0.007 0.000 1.043 103 G HN 1.048 nan 8.290 nan 0.000 0.538 104 G N -1.587 107.205 108.800 -0.014 0.000 2.441 104 G HA2 0.068 4.022 3.960 -0.009 0.000 0.212 104 G HA3 0.068 4.022 3.960 -0.009 0.000 0.212 104 G C 1.555 176.447 174.900 -0.014 0.000 1.164 104 G CA 1.616 46.709 45.100 -0.012 0.000 0.811 104 G HN 0.554 nan 8.290 nan 0.000 0.535 105 T N 0.862 115.404 114.554 -0.020 0.000 2.735 105 T HA 0.073 4.417 4.350 -0.009 0.000 0.256 105 T C 2.518 177.210 174.700 -0.014 0.000 1.042 105 T CA 1.235 63.324 62.100 -0.018 0.000 1.147 105 T CB -0.629 68.226 68.868 -0.022 0.000 0.865 105 T HN 0.280 nan 8.240 nan 0.000 0.421 106 G N 1.518 110.308 108.800 -0.016 0.000 2.459 106 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.217 106 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.217 106 G C 1.719 176.614 174.900 -0.008 0.000 1.183 106 G CA 1.664 46.759 45.100 -0.008 0.000 0.776 106 G HN 0.469 nan 8.290 nan 0.000 0.552 107 T N 0.732 115.280 114.554 -0.010 0.000 2.746 107 T HA -0.022 4.322 4.350 -0.009 0.000 0.267 107 T C 2.438 177.126 174.700 -0.019 0.000 1.039 107 T CA 1.552 63.645 62.100 -0.012 0.000 1.142 107 T CB -0.452 68.412 68.868 -0.007 0.000 0.866 107 T HN 0.370 nan 8.240 nan 0.000 0.444 108 G N 0.544 109.333 108.800 -0.017 0.000 2.411 108 G HA2 0.194 4.148 3.960 -0.009 0.000 0.213 108 G HA3 0.194 4.148 3.960 -0.009 0.000 0.213 108 G C 1.722 176.609 174.900 -0.022 0.000 1.166 108 G CA 0.640 45.728 45.100 -0.020 0.000 0.802 108 G HN 0.561 nan 8.290 nan 0.000 0.533 109 A N 0.870 123.680 122.820 -0.017 0.000 2.021 109 A HA 0.546 4.861 4.320 -0.009 0.000 0.216 109 A C 2.678 180.252 177.584 -0.018 0.000 1.163 109 A CA 1.538 53.565 52.037 -0.016 0.000 0.676 109 A CB -0.456 18.538 19.000 -0.010 0.000 0.818 109 A HN 0.590 nan 8.150 nan 0.000 0.453 110 A N 0.836 123.647 122.820 -0.015 0.000 1.908 110 A HA -0.048 4.266 4.320 -0.009 0.000 0.218 110 A C 0.124 177.692 177.584 -0.027 0.000 1.181 110 A CA 1.905 53.934 52.037 -0.013 0.000 0.627 110 A CB -1.575 17.423 19.000 -0.004 0.000 0.818 110 A HN 0.444 nan 8.150 nan 0.000 0.445 111 P HA -0.075 nan 4.420 nan 0.000 0.218 111 P C 1.543 178.816 177.300 -0.046 0.000 1.149 111 P CA 1.107 64.173 63.100 -0.056 0.000 0.817 111 P CB -0.099 31.558 31.700 -0.072 0.000 0.785 112 V N -0.517 119.375 119.914 -0.037 0.000 2.379 112 V HA -0.193 3.921 4.120 -0.009 0.000 0.245 112 V C 2.321 178.397 176.094 -0.031 0.000 1.044 112 V CA 1.484 63.764 62.300 -0.033 0.000 1.036 112 V CB -1.026 30.780 31.823 -0.028 0.000 0.664 112 V HN 0.041 nan 8.190 nan 0.000 0.453 113 I N 0.635 121.187 120.570 -0.029 0.000 2.252 113 I HA -0.207 3.958 4.170 -0.009 0.000 0.245 113 I C 2.691 178.789 176.117 -0.031 0.000 1.102 113 I CA 1.443 62.724 61.300 -0.030 0.000 1.385 113 I CB -0.612 37.373 38.000 -0.024 0.000 1.064 113 I HN 0.268 nan 8.210 nan 0.000 0.414 114 A N 0.876 123.679 122.820 -0.028 0.000 1.877 114 A HA -0.277 4.038 4.320 -0.009 0.000 0.216 114 A C 2.411 179.976 177.584 -0.031 0.000 1.186 114 A CA 2.067 54.087 52.037 -0.028 0.000 0.620 114 A CB -0.584 18.398 19.000 -0.029 0.000 0.822 114 A HN 0.372 nan 8.150 nan 0.000 0.443 115 K N -0.937 119.442 120.400 -0.035 0.000 2.057 115 K HA -0.137 4.177 4.320 -0.009 0.000 0.207 115 K C 1.958 178.540 176.600 -0.029 0.000 1.049 115 K CA 1.855 58.122 56.287 -0.033 0.000 0.931 115 K CB -0.328 32.151 32.500 -0.036 0.000 0.714 115 K HN 0.455 nan 8.250 nan 0.000 0.440 116 T N 0.730 115.265 114.554 -0.031 0.000 2.777 116 T HA -0.093 4.252 4.350 -0.009 0.000 0.266 116 T C 1.881 176.563 174.700 -0.031 0.000 1.040 116 T CA 1.254 63.335 62.100 -0.031 0.000 1.141 116 T CB -0.270 68.577 68.868 -0.034 0.000 0.868 116 T HN 0.411 nan 8.240 nan 0.000 0.444 117 A N 1.548 124.348 122.820 -0.034 0.000 1.877 117 A HA -0.101 4.213 4.320 -0.009 0.000 0.216 117 A C 2.241 179.810 177.584 -0.024 0.000 1.186 117 A CA 1.843 53.860 52.037 -0.033 0.000 0.620 117 A CB -0.510 18.468 19.000 -0.036 0.000 0.822 117 A HN 0.441 nan 8.150 nan 0.000 0.443 118 K N -0.600 119.787 120.400 -0.022 0.000 2.097 118 K HA -0.120 4.194 4.320 -0.009 0.000 0.205 118 K C 1.769 178.361 176.600 -0.013 0.000 1.050 118 K CA 1.231 57.508 56.287 -0.016 0.000 0.938 118 K CB -0.055 32.436 32.500 -0.016 0.000 0.718 118 K HN 0.389 nan 8.250 nan 0.000 0.442 119 E N 0.156 120.346 120.200 -0.016 0.000 2.268 119 E HA -0.147 4.198 4.350 -0.009 0.000 0.195 119 E C 1.478 178.071 176.600 -0.013 0.000 0.995 119 E CA 0.979 57.370 56.400 -0.014 0.000 0.836 119 E CB 0.033 29.723 29.700 -0.017 0.000 0.763 119 E HN 0.447 nan 8.360 nan 0.000 0.491 120 M N -0.913 118.678 119.600 -0.015 0.000 2.563 120 M HA 0.094 4.569 4.480 -0.009 0.000 0.231 120 M C 1.132 177.427 176.300 -0.008 0.000 1.136 120 M CA 0.581 55.873 55.300 -0.014 0.000 1.026 120 M CB 0.543 33.130 32.600 -0.021 0.000 1.597 120 M HN 0.156 nan 8.290 nan 0.000 0.495 121 G N 1.417 110.215 108.800 -0.003 0.000 2.162 121 G HA2 -0.256 3.698 3.960 -0.009 0.000 0.260 121 G HA3 -0.256 3.698 3.960 -0.009 0.000 0.260 121 G C 0.151 175.062 174.900 0.018 0.000 0.976 121 G CA -0.243 44.862 45.100 0.008 0.000 0.655 121 G HN 0.475 nan 8.290 nan 0.000 0.533 122 I N 0.781 121.355 120.570 0.006 0.000 2.588 122 I HA 0.275 4.439 4.170 -0.009 0.000 0.283 122 I C 0.984 177.114 176.117 0.021 0.000 1.119 122 I CA -0.882 60.424 61.300 0.010 0.000 1.419 122 I CB 0.954 38.943 38.000 -0.018 0.000 1.394 122 I HN 0.109 nan 8.210 nan 0.000 0.562 123 L N 6.894 128.156 121.223 0.065 0.000 2.500 123 L HA 0.126 4.460 4.340 -0.009 0.000 0.272 123 L C -0.066 176.779 176.870 -0.041 0.000 1.149 123 L CA 0.971 55.835 54.840 0.040 0.000 0.897 123 L CB 0.056 42.192 42.059 0.129 0.000 1.178 123 L HN 0.546 nan 8.230 nan 0.000 0.473 124 T N 5.312 119.834 114.554 -0.052 0.000 2.821 124 T HA 0.458 4.803 4.350 -0.009 0.000 0.307 124 T C -0.472 174.181 174.700 -0.078 0.000 1.034 124 T CA -0.369 61.691 62.100 -0.068 0.000 0.953 124 T CB 0.767 69.616 68.868 -0.032 0.000 0.968 124 T HN 0.305 nan 8.240 nan 0.000 0.462 125 V N 3.235 123.054 119.914 -0.158 0.000 2.334 125 V HA 0.651 4.766 4.120 -0.009 0.000 0.281 125 V C 0.498 176.597 176.094 0.008 0.000 1.016 125 V CA -1.104 61.120 62.300 -0.125 0.000 0.832 125 V CB 0.998 32.615 31.823 -0.342 0.000 0.999 125 V HN 1.018 nan 8.190 nan 0.000 0.439 126 A N 4.871 127.743 122.820 0.086 0.000 2.388 126 A HA 0.697 5.011 4.320 -0.009 0.000 0.257 126 A C -0.260 177.424 177.584 0.166 0.000 1.095 126 A CA -0.270 51.842 52.037 0.125 0.000 0.791 126 A CB 0.750 19.824 19.000 0.123 0.000 1.029 126 A HN 0.761 nan 8.150 nan 0.000 0.489 127 V N 2.057 122.072 119.914 0.168 0.000 2.340 127 V HA 0.590 4.705 4.120 -0.009 0.000 0.277 127 V C 0.241 176.401 176.094 0.110 0.000 1.017 127 V CA -0.085 62.310 62.300 0.157 0.000 0.820 127 V CB 0.690 32.627 31.823 0.190 0.000 1.028 127 V HN 1.160 nan 8.190 nan 0.000 0.436 128 A N 3.258 126.133 122.820 0.091 0.000 2.331 128 A HA 0.887 5.202 4.320 -0.009 0.000 0.320 128 A C 0.224 177.832 177.584 0.039 0.000 1.138 128 A CA -0.462 51.614 52.037 0.065 0.000 0.790 128 A CB 1.414 20.457 19.000 0.071 0.000 1.206 128 A HN 0.801 nan 8.150 nan 0.000 0.470 129 T N 0.580 115.153 114.554 0.031 0.000 2.902 129 T HA 0.701 5.045 4.350 -0.009 0.000 0.283 129 T C -0.241 174.461 174.700 0.004 0.000 1.009 129 T CA -0.596 61.509 62.100 0.008 0.000 1.051 129 T CB 0.626 69.499 68.868 0.007 0.000 0.999 129 T HN 0.437 nan 8.240 nan 0.000 0.474 130 L N 3.358 124.575 121.223 -0.010 0.000 2.322 130 L HA 0.501 4.835 4.340 -0.009 0.000 0.279 130 L C -2.041 174.832 176.870 0.005 0.000 1.036 130 L CA -2.709 52.127 54.840 -0.006 0.000 0.807 130 L CB 1.785 43.797 42.059 -0.078 0.000 1.226 130 L HN 0.495 nan 8.230 nan 0.000 0.433 131 P HA 0.060 nan 4.420 nan 0.000 0.272 131 P C -0.595 176.661 177.300 -0.072 0.000 1.230 131 P CA -0.210 62.876 63.100 -0.023 0.000 0.788 131 P CB 0.421 32.141 31.700 0.033 0.000 0.949 132 F N 0.443 120.246 119.950 -0.246 0.000 2.539 132 F HA 0.133 4.654 4.527 -0.009 0.000 0.340 132 F C 2.486 178.089 175.800 -0.328 0.000 1.185 132 F CA 0.237 57.969 58.000 -0.447 0.000 1.333 132 F CB 0.037 38.344 39.000 -1.154 0.000 1.152 132 F HN 0.345 nan 8.300 nan 0.000 0.602 133 R N 1.441 121.970 120.500 0.048 0.000 2.127 133 R HA -0.203 4.132 4.340 -0.009 0.000 0.238 133 R C 2.008 178.359 176.300 0.086 0.000 1.134 133 R CA 1.824 57.970 56.100 0.076 0.000 0.975 133 R CB -0.481 29.883 30.300 0.108 0.000 0.865 133 R HN 0.687 nan 8.270 nan 0.000 0.447 134 F N -0.069 119.954 119.950 0.122 0.000 2.641 134 F HA 0.061 4.582 4.527 -0.009 0.000 0.298 134 F C 0.931 176.790 175.800 0.099 0.000 1.146 134 F CA 0.580 58.618 58.000 0.063 0.000 1.464 134 F CB -0.314 38.673 39.000 -0.022 0.000 1.101 134 F HN 0.012 nan 8.300 nan 0.000 0.585 135 E N 0.874 121.085 120.200 0.018 0.000 2.442 135 E HA 0.304 4.648 4.350 -0.009 0.000 0.195 135 E C 1.261 177.924 176.600 0.106 0.000 1.030 135 E CA 0.349 56.815 56.400 0.110 0.000 0.869 135 E CB -0.151 29.572 29.700 0.038 0.000 0.857 135 E HN 0.558 nan 8.360 nan 0.000 0.505 136 G N 1.775 110.631 108.800 0.092 0.000 2.712 136 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.683 136 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.683 136 G C -2.157 172.779 174.900 0.061 0.000 1.320 136 G CA -0.385 44.763 45.100 0.081 0.000 0.847 136 G HN -0.058 nan 8.290 nan 0.000 0.553 137 P HA 0.002 nan 4.420 nan 0.000 0.224 137 P C 1.649 178.970 177.300 0.035 0.000 1.157 137 P CA 0.701 63.826 63.100 0.041 0.000 0.799 137 P CB 0.132 31.853 31.700 0.035 0.000 0.809 138 R N 0.692 121.214 120.500 0.037 0.000 2.090 138 R HA 0.036 4.371 4.340 -0.009 0.000 0.228 138 R C 2.241 178.560 176.300 0.033 0.000 1.110 138 R CA 0.948 57.067 56.100 0.031 0.000 0.973 138 R CB -0.547 29.771 30.300 0.031 0.000 0.869 138 R HN 0.300 nan 8.270 nan 0.000 0.440 139 K N 0.210 120.634 120.400 0.040 0.000 2.097 139 K HA -0.139 4.175 4.320 -0.009 0.000 0.206 139 K C 2.033 178.655 176.600 0.036 0.000 1.049 139 K CA 1.396 57.707 56.287 0.040 0.000 0.933 139 K CB -0.150 32.380 32.500 0.051 0.000 0.717 139 K HN -0.012 nan 8.250 nan 0.000 0.442 140 M N 1.526 121.147 119.600 0.036 0.000 2.132 140 M HA -0.139 4.336 4.480 -0.009 0.000 0.263 140 M C 1.995 178.313 176.300 0.030 0.000 1.065 140 M CA 1.632 56.950 55.300 0.030 0.000 1.122 140 M CB -0.185 32.431 32.600 0.026 0.000 1.365 140 M HN 0.000 nan 8.290 nan 0.000 0.411 141 E N 0.534 120.750 120.200 0.027 0.000 2.058 141 E HA -0.247 4.097 4.350 -0.009 0.000 0.194 141 E C 1.904 178.522 176.600 0.031 0.000 0.997 141 E CA 1.615 58.030 56.400 0.026 0.000 0.801 141 E CB -0.173 29.538 29.700 0.020 0.000 0.746 141 E HN 0.598 nan 8.360 nan 0.000 0.450 142 K N -0.102 120.314 120.400 0.027 0.000 2.097 142 K HA -0.075 4.239 4.320 -0.009 0.000 0.205 142 K C 2.199 178.817 176.600 0.029 0.000 1.050 142 K CA 0.989 57.291 56.287 0.024 0.000 0.938 142 K CB -0.145 32.366 32.500 0.019 0.000 0.718 142 K HN 0.108 nan 8.250 nan 0.000 0.442 143 A N 1.488 124.329 122.820 0.036 0.000 1.877 143 A HA -0.147 4.167 4.320 -0.009 0.000 0.216 143 A C 2.107 179.735 177.584 0.072 0.000 1.186 143 A CA 1.308 53.371 52.037 0.044 0.000 0.620 143 A CB -0.623 18.402 19.000 0.041 0.000 0.822 143 A HN 0.158 nan 8.150 nan 0.000 0.443 144 L N -0.839 120.440 121.223 0.094 0.000 2.093 144 L HA -0.154 4.180 4.340 -0.009 0.000 0.208 144 L C 2.618 179.582 176.870 0.156 0.000 1.085 144 L CA 1.741 56.681 54.840 0.167 0.000 0.755 144 L CB -0.408 41.730 42.059 0.132 0.000 0.904 144 L HN 0.472 nan 8.230 nan 0.000 0.435 145 K N 0.451 120.900 120.400 0.082 0.000 2.057 145 K HA -0.154 4.160 4.320 -0.009 0.000 0.207 145 K C 2.034 178.633 176.600 -0.002 0.000 1.049 145 K CA 1.512 57.825 56.287 0.044 0.000 0.931 145 K CB -0.286 32.228 32.500 0.024 0.000 0.714 145 K HN 0.313 nan 8.250 nan 0.000 0.440 146 G N 1.274 110.072 108.800 -0.003 0.000 2.422 146 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.218 146 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.218 146 G C 1.373 176.224 174.900 -0.082 0.000 1.140 146 G CA 0.564 45.642 45.100 -0.037 0.000 0.775 146 G HN 0.295 nan 8.290 nan 0.000 0.545 147 L N 0.712 121.906 121.223 -0.048 0.000 2.131 147 L HA 0.056 4.391 4.340 -0.009 0.000 0.210 147 L C 2.498 179.121 176.870 -0.411 0.000 1.092 147 L CA 2.245 57.017 54.840 -0.114 0.000 0.759 147 L CB -0.460 41.670 42.059 0.120 0.000 0.903 147 L HN 0.409 nan 8.230 nan 0.000 0.435 148 E N -0.761 119.184 120.200 -0.425 0.000 2.153 148 E HA -0.233 4.112 4.350 -0.009 0.000 0.194 148 E C 2.041 178.365 176.600 -0.459 0.000 0.988 148 E CA 1.159 57.129 56.400 -0.716 0.000 0.811 148 E CB 0.063 29.543 29.700 -0.366 0.000 0.746 148 E HN 0.508 nan 8.360 nan 0.000 0.466 149 K N -0.024 120.208 120.400 -0.281 0.000 2.116 149 K HA -0.099 4.216 4.320 -0.009 0.000 0.203 149 K C 2.145 178.610 176.600 -0.226 0.000 1.052 149 K CA 0.574 56.737 56.287 -0.207 0.000 0.952 149 K CB -0.083 32.340 32.500 -0.128 0.000 0.729 149 K HN 0.114 nan 8.250 nan 0.000 0.446 150 L N 2.504 123.577 121.223 -0.250 0.000 2.083 150 L HA -0.201 4.134 4.340 -0.009 0.000 0.209 150 L C 2.083 178.749 176.870 -0.341 0.000 1.083 150 L CA 1.858 56.557 54.840 -0.235 0.000 0.752 150 L CB -0.372 41.573 42.059 -0.190 0.000 0.899 150 L HN 0.093 nan 8.230 nan 0.000 0.433 151 K N -1.628 118.412 120.400 -0.600 0.000 2.147 151 K HA -0.127 4.188 4.320 -0.009 0.000 0.205 151 K C 1.693 178.094 176.600 -0.332 0.000 1.049 151 K CA 1.429 57.246 56.287 -0.782 0.000 0.936 151 K CB -0.472 31.288 32.500 -1.234 0.000 0.722 151 K HN 0.219 nan 8.250 nan 0.000 0.446 152 E N 0.897 120.937 120.200 -0.267 0.000 2.268 152 E HA -0.043 4.302 4.350 -0.009 0.000 0.195 152 E C 1.325 177.868 176.600 -0.094 0.000 0.995 152 E CA 0.949 57.261 56.400 -0.145 0.000 0.836 152 E CB 0.100 29.721 29.700 -0.133 0.000 0.763 152 E HN 0.390 nan 8.360 nan 0.000 0.491 153 S N -0.096 115.540 115.700 -0.106 0.000 2.524 153 S HA 0.142 4.606 4.470 -0.009 0.000 0.215 153 S C 0.602 175.177 174.600 -0.042 0.000 0.986 153 S CA -0.223 57.936 58.200 -0.069 0.000 0.911 153 S CB 0.679 63.833 63.200 -0.076 0.000 0.805 153 S HN -0.045 nan 8.310 nan 0.000 0.501 154 S N 1.154 116.838 115.700 -0.027 0.000 2.607 154 S HA 0.335 4.799 4.470 -0.009 0.000 0.303 154 S C 0.321 174.953 174.600 0.053 0.000 1.086 154 S CA -0.799 57.414 58.200 0.022 0.000 0.995 154 S CB 1.557 64.799 63.200 0.070 0.000 1.084 154 S HN 0.116 nan 8.310 nan 0.000 0.507 155 D N 1.237 121.661 120.400 0.040 0.000 2.085 155 D HA 0.107 4.741 4.640 -0.009 0.000 0.199 155 D C 0.559 176.903 176.300 0.075 0.000 0.981 155 D CA 1.025 55.048 54.000 0.038 0.000 0.834 155 D CB 0.153 40.953 40.800 -0.002 0.000 0.992 155 D HN 0.575 nan 8.370 nan 0.000 0.457 156 A N -0.111 122.755 122.820 0.077 0.000 2.435 156 A HA 0.540 4.855 4.320 -0.009 0.000 0.304 156 A C -1.674 176.009 177.584 0.165 0.000 1.064 156 A CA -0.719 51.364 52.037 0.075 0.000 0.727 156 A CB 1.186 20.186 19.000 -0.001 0.000 1.284 156 A HN 0.192 nan 8.150 nan 0.000 0.415 157 Y N 0.379 120.701 120.300 0.037 0.000 2.349 157 Y HA 0.708 5.254 4.550 -0.008 0.000 0.324 157 Y C -0.904 175.023 175.900 0.045 0.000 1.005 157 Y CA -1.408 56.713 58.100 0.035 0.000 1.240 157 Y CB 0.243 38.716 38.460 0.022 0.000 1.117 157 Y HN 0.436 nan 8.280 nan 0.000 0.463 158 I N 5.093 125.715 120.570 0.087 0.000 2.396 158 I HA 0.293 4.458 4.170 -0.009 0.000 0.289 158 I C -0.519 175.624 176.117 0.044 0.000 1.056 158 I CA -0.731 60.593 61.300 0.040 0.000 1.365 158 I CB 0.897 38.951 38.000 0.089 0.000 1.407 158 I HN 0.469 nan 8.210 nan 0.000 0.509 159 V N 8.279 128.171 119.914 -0.037 0.000 2.384 159 V HA 0.458 4.572 4.120 -0.009 0.000 0.287 159 V C -0.008 176.025 176.094 -0.101 0.000 1.020 159 V CA -0.436 61.814 62.300 -0.083 0.000 0.850 159 V CB 1.669 33.351 31.823 -0.234 0.000 0.987 159 V HN 0.481 nan 8.190 nan 0.000 0.436 160 I N 4.158 124.696 120.570 -0.052 0.000 2.418 160 I HA 0.391 4.555 4.170 -0.009 0.000 0.287 160 I C -0.222 175.894 176.117 -0.002 0.000 1.008 160 I CA -0.448 60.836 61.300 -0.026 0.000 1.104 160 I CB 1.581 39.577 38.000 -0.008 0.000 1.264 160 I HN 0.667 nan 8.210 nan 0.000 0.438 161 H N 6.333 125.326 119.070 -0.127 0.000 2.604 161 H HA 0.243 4.793 4.556 -0.010 0.000 0.306 161 H C 0.469 175.667 175.328 -0.217 0.000 1.075 161 H CA -0.646 55.316 56.048 -0.144 0.000 1.357 161 H CB 1.051 30.758 29.762 -0.092 0.000 1.426 161 H HN 0.574 nan 8.280 nan 0.000 0.470 162 N N 3.741 122.279 118.700 -0.271 0.000 2.223 162 N HA -0.159 4.576 4.740 -0.009 0.000 0.185 162 N C 0.796 175.892 175.510 -0.689 0.000 1.016 162 N CA 0.834 53.433 53.050 -0.752 0.000 0.863 162 N CB 0.012 37.536 38.487 -1.605 0.000 0.983 162 N HN 0.715 nan 8.380 nan 0.000 0.429 163 D N 0.560 120.542 120.400 -0.696 0.000 2.218 163 D HA -0.090 4.544 4.640 -0.009 0.000 0.204 163 D C 1.655 177.772 176.300 -0.305 0.000 0.976 163 D CA 0.795 54.541 54.000 -0.423 0.000 0.853 163 D CB 0.107 40.559 40.800 -0.579 0.000 0.939 163 D HN 0.164 nan 8.370 nan 0.000 0.481 164 K N 0.381 120.567 120.400 -0.357 0.000 2.103 164 K HA 0.037 4.351 4.320 -0.009 0.000 0.204 164 K C 2.293 178.844 176.600 -0.081 0.000 1.052 164 K CA 0.173 56.370 56.287 -0.149 0.000 0.945 164 K CB -0.224 32.225 32.500 -0.084 0.000 0.722 164 K HN 0.286 nan 8.250 nan 0.000 0.443 165 I N 1.280 121.793 120.570 -0.095 0.000 2.226 165 I HA -0.282 3.882 4.170 -0.009 0.000 0.245 165 I C 2.616 178.748 176.117 0.024 0.000 1.100 165 I CA 1.224 62.504 61.300 -0.033 0.000 1.374 165 I CB -0.230 37.742 38.000 -0.046 0.000 1.057 165 I HN 0.177 nan 8.210 nan 0.000 0.413 166 K N 1.364 121.810 120.400 0.077 0.000 2.057 166 K HA -0.216 4.098 4.320 -0.009 0.000 0.207 166 K C 1.920 178.547 176.600 0.045 0.000 1.049 166 K CA 1.595 57.954 56.287 0.121 0.000 0.931 166 K CB -0.054 32.583 32.500 0.227 0.000 0.714 166 K HN 0.312 nan 8.250 nan 0.000 0.440 167 E N 0.493 120.701 120.200 0.014 0.000 2.160 167 E HA -0.178 4.166 4.350 -0.009 0.000 0.195 167 E C 1.784 178.386 176.600 0.004 0.000 0.991 167 E CA 1.072 57.473 56.400 0.002 0.000 0.810 167 E CB -0.012 29.680 29.700 -0.014 0.000 0.742 167 E HN 0.385 nan 8.360 nan 0.000 0.466 168 L N -0.163 121.062 121.223 0.004 0.000 2.640 168 L HA 0.203 4.537 4.340 -0.009 0.000 0.230 168 L C 0.396 177.271 176.870 0.008 0.000 1.123 168 L CA -0.096 54.747 54.840 0.004 0.000 0.900 168 L CB 0.771 42.830 42.059 0.001 0.000 1.146 168 L HN -0.090 nan 8.230 nan 0.000 0.484 169 S N -0.422 115.286 115.700 0.012 0.000 2.671 169 S HA 0.319 4.783 4.470 -0.009 0.000 0.299 169 S C -0.459 174.146 174.600 0.008 0.000 1.116 169 S CA -0.747 57.461 58.200 0.013 0.000 0.912 169 S CB 1.366 64.580 63.200 0.023 0.000 1.130 169 S HN 0.564 nan 8.310 nan 0.000 0.501 170 N N 1.194 119.897 118.700 0.004 0.000 2.441 170 N HA 0.090 4.825 4.740 -0.009 0.000 0.251 170 N C -0.007 175.499 175.510 -0.007 0.000 1.242 170 N CA -0.547 52.502 53.050 -0.003 0.000 0.898 170 N CB 0.370 38.854 38.487 -0.005 0.000 1.100 170 N HN 0.625 nan 8.380 nan 0.000 0.443 171 R N 0.684 121.176 120.500 -0.013 0.000 2.585 171 R HA -0.000 4.334 4.340 -0.009 0.000 0.275 171 R C -0.511 175.768 176.300 -0.034 0.000 1.018 171 R CA 0.297 56.382 56.100 -0.025 0.000 1.072 171 R CB 0.114 30.399 30.300 -0.026 0.000 0.953 171 R HN 0.826 nan 8.270 nan 0.000 0.419 172 T N 1.405 115.927 114.554 -0.054 0.000 2.885 172 T HA 0.360 4.705 4.350 -0.009 0.000 0.285 172 T C 0.953 175.601 174.700 -0.087 0.000 1.019 172 T CA -1.040 61.021 62.100 -0.065 0.000 1.010 172 T CB 1.375 70.197 68.868 -0.076 0.000 1.022 172 T HN 0.592 nan 8.240 nan 0.000 0.466 173 L N 1.078 122.256 121.223 -0.075 0.000 2.616 173 L HA 0.280 4.615 4.340 -0.009 0.000 0.229 173 L C 1.083 177.895 176.870 -0.096 0.000 1.110 173 L CA -0.157 54.635 54.840 -0.080 0.000 0.884 173 L CB 0.088 42.114 42.059 -0.054 0.000 1.115 173 L HN 0.953 nan 8.230 nan 0.000 0.481 174 T N -4.466 110.030 114.554 -0.096 0.000 2.900 174 T HA 0.444 4.789 4.350 -0.009 0.000 0.295 174 T C 0.984 175.612 174.700 -0.121 0.000 1.044 174 T CA -0.652 61.391 62.100 -0.094 0.000 0.995 174 T CB 2.089 70.933 68.868 -0.039 0.000 1.072 174 T HN -0.095 nan 8.240 nan 0.000 0.473 175 I N 0.910 121.395 120.570 -0.140 0.000 2.286 175 I HA -0.130 4.035 4.170 -0.009 0.000 0.248 175 I C 2.771 178.984 176.117 0.161 0.000 1.115 175 I CA 1.236 62.478 61.300 -0.097 0.000 1.392 175 I CB -0.271 37.690 38.000 -0.066 0.000 1.065 175 I HN 0.825 nan 8.210 nan 0.000 0.418 176 K N 0.955 121.441 120.400 0.144 0.000 2.034 176 K HA -0.265 4.050 4.320 -0.009 0.000 0.214 176 K C 1.678 178.380 176.600 0.169 0.000 1.051 176 K CA 2.172 58.569 56.287 0.183 0.000 0.931 176 K CB -0.038 32.521 32.500 0.099 0.000 0.715 176 K HN 0.244 nan 8.250 nan 0.000 0.446 177 D N -0.251 120.194 120.400 0.075 0.000 2.178 177 D HA -0.096 4.538 4.640 -0.009 0.000 0.202 177 D C 1.711 178.037 176.300 0.043 0.000 0.974 177 D CA 1.103 55.134 54.000 0.051 0.000 0.841 177 D CB -0.132 40.673 40.800 0.008 0.000 0.953 177 D HN 0.348 nan 8.370 nan 0.000 0.478 178 A N 0.366 123.172 122.820 -0.025 0.000 1.877 178 A HA -0.174 4.140 4.320 -0.009 0.000 0.216 178 A C 1.960 179.549 177.584 0.009 0.000 1.186 178 A CA 1.054 53.025 52.037 -0.111 0.000 0.620 178 A CB -0.942 17.790 19.000 -0.447 0.000 0.822 178 A HN 0.143 nan 8.150 nan 0.000 0.443 179 F N -0.028 120.057 119.950 0.226 0.000 2.325 179 F HA -0.027 4.497 4.527 -0.006 0.000 0.299 179 F C 2.176 178.071 175.800 0.160 0.000 1.090 179 F CA 1.520 59.671 58.000 0.251 0.000 1.392 179 F CB -0.176 38.961 39.000 0.230 0.000 1.053 179 F HN 0.206 nan 8.300 nan 0.000 0.521 180 K N 0.452 121.011 120.400 0.265 0.000 2.103 180 K HA -0.251 4.063 4.320 -0.009 0.000 0.207 180 K C 2.118 178.794 176.600 0.127 0.000 1.048 180 K CA 1.637 58.023 56.287 0.165 0.000 0.930 180 K CB -0.077 32.489 32.500 0.111 0.000 0.716 180 K HN 0.052 nan 8.250 nan 0.000 0.444 181 E N 0.414 120.683 120.200 0.115 0.000 2.072 181 E HA -0.122 4.223 4.350 -0.009 0.000 0.191 181 E C 1.763 178.418 176.600 0.091 0.000 0.985 181 E CA 1.235 57.685 56.400 0.083 0.000 0.801 181 E CB -0.163 29.579 29.700 0.071 0.000 0.750 181 E HN 0.148 nan 8.360 nan 0.000 0.452 182 V N 1.507 121.501 119.914 0.134 0.000 2.287 182 V HA -0.265 3.850 4.120 -0.009 0.000 0.248 182 V C 1.806 177.968 176.094 0.114 0.000 1.053 182 V CA 2.215 64.584 62.300 0.114 0.000 1.027 182 V CB -0.645 31.275 31.823 0.161 0.000 0.646 182 V HN 0.272 nan 8.190 nan 0.000 0.447 183 D N -0.308 120.181 120.400 0.148 0.000 2.149 183 D HA -0.155 4.479 4.640 -0.009 0.000 0.198 183 D C 2.401 178.745 176.300 0.074 0.000 0.990 183 D CA 1.748 55.818 54.000 0.116 0.000 0.839 183 D CB -0.346 40.528 40.800 0.123 0.000 0.948 183 D HN 0.420 nan 8.370 nan 0.000 0.460 184 S N -0.177 115.560 115.700 0.061 0.000 2.359 184 S HA -0.130 4.335 4.470 -0.009 0.000 0.224 184 S C 2.140 176.748 174.600 0.013 0.000 1.035 184 S CA 1.014 59.229 58.200 0.026 0.000 1.018 184 S CB -0.243 62.965 63.200 0.013 0.000 0.876 184 S HN 0.046 nan 8.310 nan 0.000 0.448 185 V N 2.092 122.019 119.914 0.023 0.000 2.307 185 V HA -0.122 3.992 4.120 -0.009 0.000 0.245 185 V C 2.398 178.510 176.094 0.031 0.000 1.045 185 V CA 1.804 64.114 62.300 0.017 0.000 1.024 185 V CB -0.703 31.130 31.823 0.017 0.000 0.651 185 V HN 0.472 nan 8.190 nan 0.000 0.449 186 L N -0.102 121.146 121.223 0.042 0.000 2.083 186 L HA -0.177 4.158 4.340 -0.009 0.000 0.209 186 L C 2.710 179.601 176.870 0.036 0.000 1.083 186 L CA 1.850 56.718 54.840 0.046 0.000 0.752 186 L CB -0.698 41.396 42.059 0.057 0.000 0.899 186 L HN 0.392 nan 8.230 nan 0.000 0.433 187 S N -0.039 115.683 115.700 0.036 0.000 2.355 187 S HA -0.192 4.272 4.470 -0.009 0.000 0.222 187 S C 2.029 176.660 174.600 0.052 0.000 1.031 187 S CA 1.333 59.553 58.200 0.033 0.000 0.993 187 S CB -0.009 63.212 63.200 0.034 0.000 0.859 187 S HN 0.309 nan 8.310 nan 0.000 0.453 188 K N 0.783 121.204 120.400 0.036 0.000 2.063 188 K HA -0.046 4.269 4.320 -0.009 0.000 0.208 188 K C 2.398 179.111 176.600 0.189 0.000 1.048 188 K CA 1.245 57.572 56.287 0.066 0.000 0.928 188 K CB -0.411 32.047 32.500 -0.069 0.000 0.713 188 K HN 0.452 nan 8.250 nan 0.000 0.442 189 A N 0.837 123.725 122.820 0.114 0.000 1.877 189 A HA -0.132 4.182 4.320 -0.009 0.000 0.216 189 A C 2.367 180.002 177.584 0.084 0.000 1.186 189 A CA 1.553 53.664 52.037 0.123 0.000 0.620 189 A CB -0.643 18.410 19.000 0.088 0.000 0.822 189 A HN 0.076 nan 8.150 nan 0.000 0.443 190 V N -0.077 119.825 119.914 -0.020 0.000 2.323 190 V HA -0.222 3.893 4.120 -0.009 0.000 0.244 190 V C 2.574 178.572 176.094 -0.159 0.000 1.041 190 V CA 2.088 64.237 62.300 -0.252 0.000 1.025 190 V CB -0.847 30.726 31.823 -0.417 0.000 0.656 190 V HN 0.505 nan 8.190 nan 0.000 0.451 191 R N 0.343 120.848 120.500 0.007 0.000 2.152 191 R HA -0.102 4.232 4.340 -0.009 0.000 0.232 191 R C 2.388 178.753 176.300 0.109 0.000 1.117 191 R CA 1.307 57.465 56.100 0.096 0.000 0.981 191 R CB -0.710 29.727 30.300 0.228 0.000 0.870 191 R HN 0.602 nan 8.270 nan 0.000 0.451 192 G N 0.852 109.790 108.800 0.230 0.000 2.422 192 G HA2 -0.181 3.773 3.960 -0.009 0.000 0.218 192 G HA3 -0.181 3.773 3.960 -0.009 0.000 0.218 192 G C 1.389 176.260 174.900 -0.050 0.000 1.140 192 G CA 0.434 45.556 45.100 0.036 0.000 0.775 192 G HN 0.174 nan 8.290 nan 0.000 0.545 193 I N 1.227 121.820 120.570 0.038 0.000 2.339 193 I HA -0.079 4.086 4.170 -0.009 0.000 0.245 193 I C 3.186 179.354 176.117 0.085 0.000 1.096 193 I CA 1.570 62.926 61.300 0.094 0.000 1.408 193 I CB -0.561 37.592 38.000 0.255 0.000 1.092 193 I HN 0.249 nan 8.210 nan 0.000 0.423 194 T N -1.139 113.443 114.554 0.046 0.000 2.777 194 T HA -0.161 4.183 4.350 -0.009 0.000 0.266 194 T C 2.021 176.733 174.700 0.020 0.000 1.040 194 T CA 1.498 63.638 62.100 0.067 0.000 1.141 194 T CB -0.766 68.117 68.868 0.025 0.000 0.868 194 T HN 0.422 nan 8.240 nan 0.000 0.444 195 S N 2.745 118.421 115.700 -0.041 0.000 2.423 195 S HA -0.011 4.454 4.470 -0.009 0.000 0.231 195 S C 2.154 176.702 174.600 -0.087 0.000 1.014 195 S CA 0.824 58.980 58.200 -0.072 0.000 0.965 195 S CB -1.111 62.014 63.200 -0.126 0.000 0.785 195 S HN 0.842 nan 8.310 nan 0.000 0.495 196 I N -1.192 119.319 120.570 -0.097 0.000 3.291 196 I HA 0.154 4.319 4.170 -0.009 0.000 0.279 196 I C 1.505 177.606 176.117 -0.026 0.000 1.294 196 I CA 0.274 61.525 61.300 -0.081 0.000 1.428 196 I CB -0.145 37.796 38.000 -0.099 0.000 1.070 196 I HN 0.147 nan 8.210 nan 0.000 0.478 197 V N 1.006 120.928 119.914 0.014 0.000 2.806 197 V HA 0.007 4.121 4.120 -0.009 0.000 0.239 197 V C 2.100 178.216 176.094 0.037 0.000 1.113 197 V CA 1.149 63.480 62.300 0.052 0.000 1.137 197 V CB 0.808 32.708 31.823 0.128 0.000 0.865 197 V HN 0.447 nan 8.190 nan 0.000 0.482 198 V N -1.294 118.638 119.914 0.029 0.000 3.578 198 V HA 0.338 4.452 4.120 -0.009 0.000 0.290 198 V C 0.690 176.789 176.094 0.007 0.000 1.376 198 V CA 0.646 62.957 62.300 0.019 0.000 1.083 198 V CB -0.321 31.517 31.823 0.025 0.000 0.911 198 V HN 0.565 nan 8.190 nan 0.000 0.433 199 T N -1.462 113.090 114.554 -0.003 0.000 2.932 199 T HA 0.690 5.035 4.350 -0.009 0.000 0.289 199 T C -3.204 171.488 174.700 -0.014 0.000 1.039 199 T CA -2.274 59.822 62.100 -0.007 0.000 1.024 199 T CB 1.714 70.576 68.868 -0.011 0.000 1.090 199 T HN 0.160 nan 8.240 nan 0.000 0.496 200 P HA 0.454 nan 4.420 nan 0.000 0.269 200 P C -0.732 176.557 177.300 -0.020 0.000 1.252 200 P CA -0.185 62.906 63.100 -0.015 0.000 0.780 200 P CB 0.187 31.881 31.700 -0.009 0.000 0.829 201 A N 3.357 126.159 122.820 -0.030 0.000 2.373 201 A HA 0.474 4.789 4.320 -0.009 0.000 0.291 201 A C 1.366 178.933 177.584 -0.028 0.000 1.171 201 A CA -0.545 51.469 52.037 -0.038 0.000 0.922 201 A CB 0.374 19.337 19.000 -0.063 0.000 1.400 201 A HN 0.229 nan 8.150 nan 0.000 0.474 202 V N -0.327 119.577 119.914 -0.017 0.000 2.283 202 V HA -0.009 4.106 4.120 -0.009 0.000 0.243 202 V C 0.513 176.596 176.094 -0.019 0.000 1.039 202 V CA 1.578 63.882 62.300 0.006 0.000 1.016 202 V CB -0.537 31.318 31.823 0.054 0.000 0.650 202 V HN 0.535 nan 8.190 nan 0.000 0.449 203 I N 0.593 121.153 120.570 -0.017 0.000 2.468 203 I HA 0.311 4.476 4.170 -0.009 0.000 0.284 203 I C -0.681 175.401 176.117 -0.059 0.000 1.038 203 I CA -0.283 60.994 61.300 -0.038 0.000 1.083 203 I CB 1.472 39.479 38.000 0.012 0.000 1.223 203 I HN 0.135 nan 8.210 nan 0.000 0.443 204 N N 4.083 122.742 118.700 -0.068 0.000 2.467 204 N HA 0.459 5.194 4.740 -0.009 0.000 0.262 204 N C -0.664 174.794 175.510 -0.087 0.000 1.234 204 N CA -0.330 52.681 53.050 -0.065 0.000 0.952 204 N CB 1.478 39.937 38.487 -0.047 0.000 1.158 204 N HN 0.376 nan 8.380 nan 0.000 0.463 205 V N -1.604 118.267 119.914 -0.072 0.000 2.628 205 V HA 0.506 4.620 4.120 -0.009 0.000 0.306 205 V C -0.594 175.479 176.094 -0.035 0.000 1.045 205 V CA -1.080 61.169 62.300 -0.085 0.000 0.905 205 V CB 1.715 33.481 31.823 -0.095 0.000 0.997 205 V HN 0.453 nan 8.190 nan 0.000 0.436 206 D N 2.695 123.069 120.400 -0.043 0.000 2.414 206 D HA 0.112 4.747 4.640 -0.009 0.000 0.242 206 D C 0.521 176.833 176.300 0.019 0.000 1.129 206 D CA 0.072 54.072 54.000 -0.001 0.000 0.885 206 D CB 1.046 41.832 40.800 -0.024 0.000 1.198 206 D HN 0.709 nan 8.370 nan 0.000 0.437 207 F N 2.685 122.621 119.950 -0.024 0.000 2.120 207 F HA -0.260 4.261 4.527 -0.010 0.000 0.300 207 F C 2.073 177.860 175.800 -0.023 0.000 1.095 207 F CA 1.876 59.867 58.000 -0.016 0.000 1.249 207 F CB -0.273 38.722 39.000 -0.008 0.000 0.995 207 F HN 0.419 nan 8.300 nan 0.000 0.480 208 A N -0.004 122.687 122.820 -0.215 0.000 1.948 208 A HA -0.242 4.072 4.320 -0.009 0.000 0.220 208 A C 1.932 179.340 177.584 -0.293 0.000 1.177 208 A CA 2.175 54.044 52.037 -0.280 0.000 0.636 208 A CB -1.021 17.922 19.000 -0.095 0.000 0.815 208 A HN 0.481 nan 8.150 nan 0.000 0.449 209 D N -0.654 119.619 120.400 -0.213 0.000 2.183 209 D HA -0.040 4.595 4.640 -0.009 0.000 0.203 209 D C 2.004 178.185 176.300 -0.198 0.000 0.969 209 D CA 1.102 54.999 54.000 -0.172 0.000 0.842 209 D CB -0.309 40.413 40.800 -0.129 0.000 0.957 209 D HN 0.233 nan 8.370 nan 0.000 0.484 210 V N 0.865 120.630 119.914 -0.249 0.000 2.358 210 V HA -0.201 3.914 4.120 -0.009 0.000 0.246 210 V C 2.520 178.432 176.094 -0.303 0.000 1.047 210 V CA 1.502 63.672 62.300 -0.216 0.000 1.035 210 V CB -0.396 31.349 31.823 -0.129 0.000 0.658 210 V HN 0.132 nan 8.190 nan 0.000 0.452 211 R N 0.740 120.913 120.500 -0.544 0.000 2.073 211 R HA -0.186 4.149 4.340 -0.009 0.000 0.234 211 R C 2.466 178.628 176.300 -0.230 0.000 1.134 211 R CA 2.215 58.060 56.100 -0.425 0.000 0.952 211 R CB -0.581 29.385 30.300 -0.556 0.000 0.850 211 R HN 0.687 nan 8.270 nan 0.000 0.433 212 T N -2.341 112.089 114.554 -0.207 0.000 2.881 212 T HA -0.061 4.283 4.350 -0.009 0.000 0.270 212 T C 1.769 176.406 174.700 -0.105 0.000 1.068 212 T CA 1.686 63.708 62.100 -0.129 0.000 1.131 212 T CB -0.378 68.426 68.868 -0.107 0.000 0.871 212 T HN 0.208 nan 8.240 nan 0.000 0.479 213 T N 1.883 116.370 114.554 -0.112 0.000 2.812 213 T HA 0.240 4.584 4.350 -0.009 0.000 0.264 213 T C 1.710 176.362 174.700 -0.080 0.000 1.042 213 T CA 0.882 62.931 62.100 -0.085 0.000 1.140 213 T CB -0.220 68.605 68.868 -0.073 0.000 0.870 213 T HN 0.324 nan 8.240 nan 0.000 0.445 214 L N 0.708 121.879 121.223 -0.088 0.000 2.556 214 L HA 0.248 4.583 4.340 -0.009 0.000 0.226 214 L C 0.979 177.814 176.870 -0.058 0.000 1.089 214 L CA -0.115 54.684 54.840 -0.069 0.000 0.864 214 L CB -0.122 41.897 42.059 -0.066 0.000 1.067 214 L HN 0.396 nan 8.230 nan 0.000 0.477 215 E N 1.136 121.295 120.200 -0.068 0.000 2.415 215 E HA -0.085 4.259 4.350 -0.009 0.000 0.263 215 E C -0.396 176.187 176.600 -0.027 0.000 0.995 215 E CA -0.230 56.141 56.400 -0.047 0.000 0.915 215 E CB 0.357 30.023 29.700 -0.056 0.000 0.951 215 E HN 0.082 nan 8.360 nan 0.000 0.449 216 E N 1.952 122.149 120.200 -0.006 0.000 2.494 216 E HA -0.252 4.092 4.350 -0.009 0.000 0.249 216 E C 0.916 177.524 176.600 0.013 0.000 1.184 216 E CA 0.993 57.401 56.400 0.014 0.000 0.727 216 E CB -1.764 27.941 29.700 0.009 0.000 1.281 216 E HN 0.912 nan 8.360 nan 0.000 0.405 217 G N 0.031 108.831 108.800 -0.000 0.000 2.448 217 G HA2 0.146 4.101 3.960 -0.009 0.000 0.218 217 G HA3 0.146 4.101 3.960 -0.009 0.000 0.218 217 G C 1.091 175.995 174.900 0.006 0.000 1.135 217 G CA 1.055 46.145 45.100 -0.018 0.000 0.784 217 G HN 0.828 nan 8.290 nan 0.000 0.543 218 G N -0.192 108.636 108.800 0.047 0.000 2.512 218 G HA2 -0.126 3.829 3.960 -0.009 0.000 0.254 218 G HA3 -0.126 3.829 3.960 -0.009 0.000 0.254 218 G C 0.070 174.755 174.900 -0.358 0.000 1.199 218 G CA -0.074 45.073 45.100 0.078 0.000 0.941 218 G HN 1.095 nan 8.290 nan 0.000 0.569 219 L N 1.129 122.037 121.223 -0.525 0.000 2.559 219 L HA 0.516 4.851 4.340 -0.009 0.000 0.282 219 L C 0.456 177.187 176.870 -0.231 0.000 1.232 219 L CA 1.226 55.578 54.840 -0.815 0.000 0.885 219 L CB 0.549 42.485 42.059 -0.204 0.000 1.131 219 L HN 0.911 nan 8.230 nan 0.000 0.498 220 S N 5.804 121.354 115.700 -0.249 0.000 2.541 220 S HA 0.712 5.176 4.470 -0.009 0.000 0.280 220 S C -0.672 173.947 174.600 0.033 0.000 1.112 220 S CA -0.555 57.650 58.200 0.008 0.000 0.925 220 S CB 1.438 64.613 63.200 -0.042 0.000 1.067 220 S HN 0.533 nan 8.310 nan 0.000 0.479 221 I N 2.648 123.312 120.570 0.157 0.000 2.545 221 I HA 0.516 4.680 4.170 -0.009 0.000 0.292 221 I C -0.888 175.287 176.117 0.096 0.000 1.040 221 I CA -0.679 60.677 61.300 0.094 0.000 1.068 221 I CB 1.813 39.882 38.000 0.114 0.000 1.251 221 I HN 0.530 nan 8.210 nan 0.000 0.424 222 I N 3.861 124.467 120.570 0.061 0.000 2.562 222 I HA 0.759 4.923 4.170 -0.009 0.000 0.301 222 I C -0.171 175.979 176.117 0.055 0.000 1.003 222 I CA -0.192 61.147 61.300 0.065 0.000 1.127 222 I CB 1.851 39.892 38.000 0.067 0.000 1.304 222 I HN 0.667 nan 8.210 nan 0.000 0.446 223 G N 7.224 116.058 108.800 0.057 0.000 2.638 223 G HA2 0.680 4.635 3.960 -0.009 0.000 0.302 223 G HA3 0.680 4.635 3.960 -0.009 0.000 0.302 223 G C -1.361 173.567 174.900 0.048 0.000 1.365 223 G CA -0.666 44.461 45.100 0.046 0.000 0.987 223 G HN 0.498 nan 8.290 nan 0.000 0.495 224 M N 0.796 120.418 119.600 0.037 0.000 2.518 224 M HA 0.682 5.157 4.480 -0.009 0.000 0.300 224 M C -0.124 176.185 176.300 0.014 0.000 1.175 224 M CA -0.704 54.618 55.300 0.036 0.000 0.890 224 M CB 3.031 35.650 32.600 0.031 0.000 1.710 224 M HN 0.731 nan 8.290 nan 0.000 0.453 225 G N 1.241 110.043 108.800 0.003 0.000 2.719 225 G HA2 0.609 4.564 3.960 -0.009 0.000 0.298 225 G HA3 0.609 4.564 3.960 -0.009 0.000 0.298 225 G C -1.764 173.098 174.900 -0.062 0.000 1.411 225 G CA -0.532 44.556 45.100 -0.021 0.000 0.991 225 G HN 0.676 nan 8.290 nan 0.000 0.509 226 E N -0.286 119.871 120.200 -0.073 0.000 2.222 226 E HA 0.652 4.996 4.350 -0.009 0.000 0.272 226 E C -0.046 176.464 176.600 -0.150 0.000 0.982 226 E CA -0.804 55.498 56.400 -0.164 0.000 0.842 226 E CB 2.370 32.058 29.700 -0.019 0.000 1.144 226 E HN 0.622 nan 8.360 nan 0.000 0.397 227 G N 1.596 110.247 108.800 -0.248 0.000 2.701 227 G HA2 0.589 4.543 3.960 -0.009 0.000 0.300 227 G HA3 0.589 4.543 3.960 -0.009 0.000 0.300 227 G C -0.964 173.858 174.900 -0.130 0.000 1.410 227 G CA -0.593 44.422 45.100 -0.141 0.000 1.014 227 G HN 0.323 nan 8.290 nan 0.000 0.509 228 R N 0.181 120.664 120.500 -0.029 0.000 2.867 228 R HA 0.814 5.148 4.340 -0.009 0.000 0.268 228 R C 0.505 176.815 176.300 0.017 0.000 1.014 228 R CA 0.077 56.194 56.100 0.028 0.000 0.946 228 R CB 2.155 32.510 30.300 0.092 0.000 1.208 228 R HN 1.537 nan 8.270 nan 0.000 0.477 229 G N 1.200 110.018 108.800 0.029 0.000 2.645 229 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.239 229 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.239 229 G C -0.098 174.806 174.900 0.005 0.000 1.331 229 G CA 0.201 45.312 45.100 0.018 0.000 0.890 229 G HN 0.656 nan 8.290 nan 0.000 0.572 230 D N 0.697 121.099 120.400 0.002 0.000 2.219 230 D HA 0.011 4.645 4.640 -0.009 0.000 0.205 230 D C 1.934 178.228 176.300 -0.010 0.000 0.970 230 D CA 1.431 55.429 54.000 -0.004 0.000 0.851 230 D CB 0.066 40.864 40.800 -0.003 0.000 0.943 230 D HN 0.496 nan 8.370 nan 0.000 0.488 231 E N 0.587 120.780 120.200 -0.011 0.000 2.394 231 E HA -0.003 4.342 4.350 -0.009 0.000 0.191 231 E C 1.567 178.152 176.600 -0.025 0.000 1.044 231 E CA -0.061 56.329 56.400 -0.017 0.000 0.939 231 E CB 0.334 30.026 29.700 -0.014 0.000 1.089 231 E HN 0.514 nan 8.360 nan 0.000 0.456 232 K N 0.356 120.739 120.400 -0.030 0.000 2.103 232 K HA -0.103 4.212 4.320 -0.009 0.000 0.207 232 K C 1.989 178.553 176.600 -0.059 0.000 1.048 232 K CA 1.465 57.723 56.287 -0.048 0.000 0.930 232 K CB -0.181 32.287 32.500 -0.053 0.000 0.716 232 K HN 0.007 nan 8.250 nan 0.000 0.444 233 A N 1.747 124.538 122.820 -0.049 0.000 1.873 233 A HA -0.204 4.110 4.320 -0.009 0.000 0.215 233 A C 1.966 179.523 177.584 -0.045 0.000 1.186 233 A CA 1.873 53.880 52.037 -0.051 0.000 0.616 233 A CB -0.733 18.238 19.000 -0.047 0.000 0.823 233 A HN 0.524 nan 8.150 nan 0.000 0.442 234 D N -0.169 120.209 120.400 -0.037 0.000 2.117 234 D HA -0.093 4.541 4.640 -0.009 0.000 0.198 234 D C 1.742 178.024 176.300 -0.029 0.000 0.982 234 D CA 1.281 55.263 54.000 -0.030 0.000 0.828 234 D CB -0.229 40.557 40.800 -0.023 0.000 0.967 234 D HN 0.463 nan 8.370 nan 0.000 0.464 235 I N 0.514 121.065 120.570 -0.032 0.000 2.142 235 I HA -0.254 3.910 4.170 -0.009 0.000 0.240 235 I C 2.521 178.615 176.117 -0.038 0.000 1.078 235 I CA 1.230 62.512 61.300 -0.030 0.000 1.343 235 I CB -0.385 37.597 38.000 -0.030 0.000 1.046 235 I HN 0.038 nan 8.210 nan 0.000 0.405 236 A N 0.287 123.074 122.820 -0.055 0.000 1.902 236 A HA -0.145 4.170 4.320 -0.009 0.000 0.217 236 A C 2.429 179.988 177.584 -0.041 0.000 1.181 236 A CA 1.774 53.772 52.037 -0.065 0.000 0.623 236 A CB -0.955 17.985 19.000 -0.100 0.000 0.818 236 A HN 0.249 nan 8.150 nan 0.000 0.443 237 V N -0.135 119.756 119.914 -0.038 0.000 2.358 237 V HA -0.220 3.894 4.120 -0.009 0.000 0.246 237 V C 2.586 178.668 176.094 -0.020 0.000 1.047 237 V CA 2.373 64.655 62.300 -0.030 0.000 1.035 237 V CB -0.677 31.124 31.823 -0.037 0.000 0.658 237 V HN 0.706 nan 8.190 nan 0.000 0.452 238 E N 0.757 120.946 120.200 -0.019 0.000 2.077 238 E HA -0.263 4.081 4.350 -0.009 0.000 0.193 238 E C 2.087 178.683 176.600 -0.006 0.000 0.989 238 E CA 1.730 58.123 56.400 -0.011 0.000 0.800 238 E CB -0.266 29.427 29.700 -0.011 0.000 0.746 238 E HN 0.470 nan 8.360 nan 0.000 0.452 239 K N 0.027 120.421 120.400 -0.010 0.000 2.057 239 K HA -0.024 4.290 4.320 -0.009 0.000 0.207 239 K C 1.878 178.478 176.600 0.001 0.000 1.049 239 K CA 1.552 57.836 56.287 -0.005 0.000 0.931 239 K CB -0.613 31.880 32.500 -0.011 0.000 0.714 239 K HN 0.166 nan 8.250 nan 0.000 0.440 240 A N -0.018 122.801 122.820 -0.001 0.000 1.873 240 A HA -0.084 4.230 4.320 -0.009 0.000 0.215 240 A C 2.270 179.864 177.584 0.016 0.000 1.186 240 A CA 1.798 53.841 52.037 0.011 0.000 0.616 240 A CB -0.696 18.311 19.000 0.012 0.000 0.823 240 A HN 0.134 nan 8.150 nan 0.000 0.442 241 V N 0.536 120.456 119.914 0.011 0.000 2.667 241 V HA -0.143 3.972 4.120 -0.009 0.000 0.252 241 V C 2.550 178.659 176.094 0.024 0.000 1.065 241 V CA 2.110 64.421 62.300 0.019 0.000 1.083 241 V CB -0.973 30.856 31.823 0.010 0.000 0.692 241 V HN 0.834 nan 8.190 nan 0.000 0.468 242 T N -4.169 110.396 114.554 0.017 0.000 3.086 242 T HA 0.117 4.461 4.350 -0.009 0.000 0.250 242 T C 0.857 175.567 174.700 0.017 0.000 1.074 242 T CA 0.378 62.488 62.100 0.018 0.000 0.988 242 T CB 0.158 69.033 68.868 0.012 0.000 0.988 242 T HN 0.277 nan 8.240 nan 0.000 0.530 243 S N 3.529 119.240 115.700 0.018 0.000 2.384 243 S HA 0.353 4.817 4.470 -0.009 0.000 0.227 243 S C -2.608 172.005 174.600 0.021 0.000 1.257 243 S CA -0.993 57.217 58.200 0.016 0.000 1.249 243 S CB 0.442 63.649 63.200 0.012 0.000 1.018 243 S HN 0.478 nan 8.310 nan 0.000 0.478 244 P HA 0.148 nan 4.420 nan 0.000 0.269 244 P C 0.173 177.484 177.300 0.018 0.000 1.209 244 P CA -0.261 62.857 63.100 0.030 0.000 0.776 244 P CB 0.865 32.585 31.700 0.034 0.000 0.876 245 L N 1.222 122.454 121.223 0.014 0.000 2.629 245 L HA 0.211 4.545 4.340 -0.009 0.000 0.230 245 L C 0.668 177.544 176.870 0.009 0.000 1.151 245 L CA 0.221 55.063 54.840 0.005 0.000 0.924 245 L CB -0.285 41.775 42.059 0.001 0.000 1.137 245 L HN 0.297 nan 8.230 nan 0.000 0.457 246 L N -0.481 120.743 121.223 0.002 0.000 2.493 246 L HA 0.386 4.720 4.340 -0.009 0.000 0.265 246 L C -0.407 176.471 176.870 0.014 0.000 0.954 246 L CA -0.266 54.571 54.840 -0.005 0.000 0.844 246 L CB 2.086 44.064 42.059 -0.136 0.000 1.302 246 L HN -0.049 nan 8.230 nan 0.000 0.405 247 E N 2.314 122.554 120.200 0.067 0.000 2.342 247 E HA 0.605 4.949 4.350 -0.009 0.000 0.257 247 E C 0.499 177.127 176.600 0.046 0.000 1.150 247 E CA 0.202 56.635 56.400 0.055 0.000 0.926 247 E CB 0.831 30.577 29.700 0.076 0.000 1.074 247 E HN 0.942 nan 8.360 nan 0.000 0.449 248 G N 1.357 110.165 108.800 0.014 0.000 2.159 248 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.227 248 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.227 248 G C -0.097 174.766 174.900 -0.062 0.000 0.986 248 G CA -0.053 45.042 45.100 -0.009 0.000 0.651 248 G HN 0.415 nan 8.290 nan 0.000 0.523 249 N N -0.006 118.631 118.700 -0.105 0.000 2.932 249 N HA 0.300 5.034 4.740 -0.009 0.000 0.242 249 N C -0.363 175.090 175.510 -0.096 0.000 1.351 249 N CA 0.450 53.374 53.050 -0.210 0.000 0.785 249 N CB 0.983 39.125 38.487 -0.575 0.000 1.501 249 N HN 0.265 nan 8.380 nan 0.000 0.584 250 T N 2.258 116.838 114.554 0.044 0.000 2.928 250 T HA 0.181 4.526 4.350 -0.009 0.000 0.305 250 T C 2.193 177.039 174.700 0.243 0.000 1.035 250 T CA -0.016 62.149 62.100 0.108 0.000 1.145 250 T CB 0.235 69.156 68.868 0.088 0.000 0.963 250 T HN 0.417 nan 8.240 nan 0.000 0.545 251 I N 3.510 124.207 120.570 0.212 0.000 2.300 251 I HA -0.195 3.970 4.170 -0.009 0.000 0.252 251 I C 2.159 178.361 176.117 0.140 0.000 1.119 251 I CA 1.525 62.954 61.300 0.215 0.000 1.384 251 I CB -0.197 37.874 38.000 0.117 0.000 1.062 251 I HN 0.748 nan 8.210 nan 0.000 0.426 252 E N 0.393 120.666 120.200 0.122 0.000 2.472 252 E HA -0.099 4.245 4.350 -0.009 0.000 0.200 252 E C 1.893 178.581 176.600 0.145 0.000 1.046 252 E CA 0.839 57.300 56.400 0.101 0.000 0.871 252 E CB -0.169 29.577 29.700 0.078 0.000 0.806 252 E HN 0.547 nan 8.360 nan 0.000 0.533 253 G N 0.050 108.961 108.800 0.184 0.000 3.126 253 G HA2 0.293 4.247 3.960 -0.009 0.000 0.224 253 G HA3 0.293 4.247 3.960 -0.009 0.000 0.224 253 G C 0.443 175.342 174.900 -0.002 0.000 1.142 253 G CA 0.123 45.329 45.100 0.178 0.000 0.759 253 G HN 0.299 nan 8.290 nan 0.000 0.550 254 A N 0.418 123.127 122.820 -0.185 0.000 2.407 254 A HA 0.568 4.882 4.320 -0.009 0.000 0.248 254 A C 1.355 178.729 177.584 -0.349 0.000 1.082 254 A CA -0.317 51.363 52.037 -0.595 0.000 0.785 254 A CB 0.600 19.097 19.000 -0.838 0.000 1.020 254 A HN 0.132 nan 8.150 nan 0.000 0.489 255 R N 0.528 120.816 120.500 -0.352 0.000 2.265 255 R HA 0.131 4.465 4.340 -0.009 0.000 0.194 255 R C 0.037 176.238 176.300 -0.165 0.000 0.931 255 R CA 0.655 56.608 56.100 -0.246 0.000 1.032 255 R CB 0.028 30.193 30.300 -0.226 0.000 0.980 255 R HN 0.734 nan 8.270 nan 0.000 0.497 256 R N 0.265 120.649 120.500 -0.192 0.000 2.621 256 R HA 0.545 4.879 4.340 -0.009 0.000 0.284 256 R C -1.204 175.010 176.300 -0.143 0.000 0.998 256 R CA -0.749 55.273 56.100 -0.131 0.000 0.895 256 R CB 1.998 32.230 30.300 -0.112 0.000 1.195 256 R HN -0.170 nan 8.270 nan 0.000 0.450 257 L N 2.653 123.823 121.223 -0.088 0.000 2.445 257 L HA 0.489 4.823 4.340 -0.009 0.000 0.262 257 L C -1.458 175.399 176.870 -0.022 0.000 0.974 257 L CA -0.733 54.066 54.840 -0.069 0.000 0.822 257 L CB 1.941 43.954 42.059 -0.077 0.000 1.339 257 L HN 0.337 nan 8.230 nan 0.000 0.409 258 L N 3.322 124.543 121.223 -0.003 0.000 2.319 258 L HA 0.765 5.099 4.340 -0.009 0.000 0.281 258 L C -1.028 175.872 176.870 0.050 0.000 1.005 258 L CA -0.388 54.469 54.840 0.027 0.000 0.828 258 L CB 1.741 43.817 42.059 0.027 0.000 1.227 258 L HN 0.333 nan 8.230 nan 0.000 0.415 259 V N 3.864 123.827 119.914 0.081 0.000 2.459 259 V HA 0.607 4.721 4.120 -0.009 0.000 0.295 259 V C 0.011 176.160 176.094 0.093 0.000 1.029 259 V CA -0.481 61.871 62.300 0.087 0.000 0.874 259 V CB 1.946 33.816 31.823 0.078 0.000 0.985 259 V HN 0.811 nan 8.190 nan 0.000 0.438 260 T N 6.051 120.646 114.554 0.068 0.000 2.779 260 T HA 0.639 4.984 4.350 -0.009 0.000 0.280 260 T C -0.288 174.429 174.700 0.028 0.000 0.987 260 T CA -0.129 61.961 62.100 -0.017 0.000 0.966 260 T CB 0.932 69.725 68.868 -0.125 0.000 0.933 260 T HN 0.404 nan 8.240 nan 0.000 0.442 261 I N 3.156 123.727 120.570 0.001 0.000 2.328 261 I HA 0.341 4.505 4.170 -0.009 0.000 0.287 261 I C -0.701 175.452 176.117 0.060 0.000 1.012 261 I CA -0.745 60.597 61.300 0.071 0.000 1.195 261 I CB 0.804 38.842 38.000 0.065 0.000 1.350 261 I HN 0.553 nan 8.210 nan 0.000 0.464 262 W N 5.182 126.511 121.300 0.049 0.000 2.316 262 W HA 0.479 5.132 4.660 -0.012 0.000 0.311 262 W C 0.518 177.097 176.519 0.100 0.000 1.217 262 W CA -0.358 57.047 57.345 0.101 0.000 1.199 262 W CB 1.236 30.795 29.460 0.164 0.000 1.202 262 W HN 0.380 nan 8.180 nan 0.000 0.528 263 T N -0.581 114.179 114.554 0.343 0.000 2.861 263 T HA 0.594 4.939 4.350 -0.009 0.000 0.287 263 T C 0.134 175.014 174.700 0.300 0.000 1.003 263 T CA -1.021 61.236 62.100 0.262 0.000 0.977 263 T CB 1.121 70.086 68.868 0.162 0.000 0.996 263 T HN 0.403 nan 8.240 nan 0.000 0.448 264 S N 1.987 117.880 115.700 0.322 0.000 2.589 264 S HA 0.193 4.657 4.470 -0.009 0.000 0.265 264 S C 1.031 175.720 174.600 0.148 0.000 1.342 264 S CA -0.645 57.690 58.200 0.225 0.000 1.005 264 S CB 0.401 63.728 63.200 0.212 0.000 0.909 264 S HN 0.821 nan 8.310 nan 0.000 0.555 265 E N 0.838 121.101 120.200 0.106 0.000 2.204 265 E HA -0.149 4.196 4.350 -0.009 0.000 0.194 265 E C 1.128 177.773 176.600 0.074 0.000 0.989 265 E CA 1.206 57.656 56.400 0.083 0.000 0.824 265 E CB -0.150 29.587 29.700 0.062 0.000 0.756 265 E HN 0.829 nan 8.360 nan 0.000 0.477 266 D N 0.190 120.634 120.400 0.073 0.000 2.349 266 D HA -0.070 4.565 4.640 -0.009 0.000 0.224 266 D C 0.451 176.786 176.300 0.058 0.000 1.029 266 D CA 0.233 54.269 54.000 0.059 0.000 0.879 266 D CB 0.255 41.087 40.800 0.052 0.000 0.906 266 D HN 0.033 nan 8.370 nan 0.000 0.528 267 I N 2.402 123.016 120.570 0.073 0.000 2.321 267 I HA 0.291 4.455 4.170 -0.009 0.000 0.291 267 I C -2.186 173.965 176.117 0.056 0.000 0.998 267 I CA -2.499 58.835 61.300 0.058 0.000 1.227 267 I CB 0.943 38.986 38.000 0.071 0.000 1.368 267 I HN -0.264 nan 8.210 nan 0.000 0.466 268 P HA 0.104 nan 4.420 nan 0.000 0.274 268 P C 0.640 177.936 177.300 -0.008 0.000 1.237 268 P CA -0.179 62.929 63.100 0.015 0.000 0.793 268 P CB 0.288 31.953 31.700 -0.059 0.000 0.977 269 Y N 0.739 121.060 120.300 0.035 0.000 2.403 269 Y HA -0.168 4.376 4.550 -0.010 0.000 0.291 269 Y C 1.340 177.264 175.900 0.039 0.000 1.143 269 Y CA 1.474 59.598 58.100 0.041 0.000 1.257 269 Y CB -1.358 37.128 38.460 0.042 0.000 0.984 269 Y HN 0.251 nan 8.280 nan 0.000 0.550 270 D N 0.431 120.346 120.400 -0.810 0.000 2.378 270 D HA -0.158 4.476 4.640 -0.009 0.000 0.227 270 D C 1.689 177.863 176.300 -0.210 0.000 1.012 270 D CA 0.480 54.141 54.000 -0.565 0.000 0.905 270 D CB -0.711 39.712 40.800 -0.628 0.000 0.895 270 D HN 0.498 nan 8.370 nan 0.000 0.532 271 I N 1.208 121.698 120.570 -0.133 0.000 2.423 271 I HA -0.258 3.906 4.170 -0.009 0.000 0.254 271 I C 2.152 178.241 176.117 -0.047 0.000 1.151 271 I CA 0.914 62.175 61.300 -0.066 0.000 1.421 271 I CB -0.239 37.741 38.000 -0.033 0.000 1.079 271 I HN 0.115 nan 8.210 nan 0.000 0.431 272 V N -2.037 117.870 119.914 -0.011 0.000 2.594 272 V HA -0.212 3.903 4.120 -0.009 0.000 0.253 272 V C 2.052 178.097 176.094 -0.082 0.000 1.069 272 V CA 1.975 64.264 62.300 -0.018 0.000 1.082 272 V CB -1.121 30.760 31.823 0.098 0.000 0.680 272 V HN 0.301 nan 8.190 nan 0.000 0.469 273 D N 0.763 121.133 120.400 -0.049 0.000 2.092 273 D HA -0.201 4.434 4.640 -0.009 0.000 0.193 273 D C 2.143 178.401 176.300 -0.070 0.000 0.994 273 D CA 2.105 56.073 54.000 -0.054 0.000 0.828 273 D CB -0.247 40.531 40.800 -0.038 0.000 0.963 273 D HN 0.739 nan 8.370 nan 0.000 0.450 274 E N 0.401 120.562 120.200 -0.064 0.000 2.072 274 E HA -0.122 4.222 4.350 -0.009 0.000 0.191 274 E C 2.167 178.727 176.600 -0.067 0.000 0.985 274 E CA 0.553 56.919 56.400 -0.057 0.000 0.801 274 E CB 0.179 29.850 29.700 -0.049 0.000 0.750 274 E HN -0.021 nan 8.360 nan 0.000 0.452 275 V N 1.197 121.061 119.914 -0.082 0.000 2.287 275 V HA -0.305 3.809 4.120 -0.009 0.000 0.248 275 V C 2.440 178.459 176.094 -0.124 0.000 1.053 275 V CA 1.649 63.893 62.300 -0.093 0.000 1.027 275 V CB -0.374 31.394 31.823 -0.091 0.000 0.646 275 V HN 0.422 nan 8.190 nan 0.000 0.447 276 M N -0.850 118.638 119.600 -0.187 0.000 2.254 276 M HA -0.080 4.394 4.480 -0.009 0.000 0.265 276 M C 2.091 178.377 176.300 -0.023 0.000 1.066 276 M CA 1.243 56.417 55.300 -0.210 0.000 1.123 276 M CB -1.222 31.098 32.600 -0.467 0.000 1.388 276 M HN 0.452 nan 8.290 nan 0.000 0.425 277 E N 0.081 120.264 120.200 -0.029 0.000 2.051 277 E HA -0.178 4.166 4.350 -0.009 0.000 0.192 277 E C 2.233 178.842 176.600 0.014 0.000 0.991 277 E CA 1.034 57.440 56.400 0.010 0.000 0.799 277 E CB -0.077 29.612 29.700 -0.017 0.000 0.748 277 E HN 0.493 nan 8.360 nan 0.000 0.449 278 R N 0.376 120.864 120.500 -0.020 0.000 2.081 278 R HA -0.091 4.243 4.340 -0.009 0.000 0.235 278 R C 2.472 178.756 176.300 -0.026 0.000 1.131 278 R CA 1.040 57.127 56.100 -0.021 0.000 0.960 278 R CB -0.344 29.936 30.300 -0.033 0.000 0.856 278 R HN 0.212 nan 8.270 nan 0.000 0.436 279 I N 0.007 120.542 120.570 -0.059 0.000 2.179 279 I HA -0.300 3.864 4.170 -0.009 0.000 0.242 279 I C 2.377 178.433 176.117 -0.102 0.000 1.088 279 I CA 1.302 62.543 61.300 -0.099 0.000 1.357 279 I CB -0.494 37.407 38.000 -0.165 0.000 1.051 279 I HN 0.253 nan 8.210 nan 0.000 0.409 280 H N 0.250 119.293 119.070 -0.046 0.000 2.422 280 H HA -0.105 4.445 4.556 -0.009 0.000 0.298 280 H C 2.569 177.882 175.328 -0.025 0.000 1.098 280 H CA 1.569 57.600 56.048 -0.029 0.000 1.315 280 H CB -0.003 29.740 29.762 -0.033 0.000 1.382 280 H HN 0.272 nan 8.280 nan 0.000 0.523 281 S N 0.100 115.845 115.700 0.076 0.000 2.402 281 S HA -0.061 4.404 4.470 -0.009 0.000 0.229 281 S C 2.057 176.664 174.600 0.012 0.000 1.021 281 S CA 0.800 59.020 58.200 0.033 0.000 0.974 281 S CB 0.272 63.481 63.200 0.015 0.000 0.800 281 S HN 0.327 nan 8.310 nan 0.000 0.484 282 K N 0.968 121.370 120.400 0.003 0.000 2.242 282 K HA 0.136 4.450 4.320 -0.009 0.000 0.200 282 K C 1.074 177.677 176.600 0.004 0.000 1.050 282 K CA 0.415 56.702 56.287 -0.001 0.000 0.981 282 K CB 0.027 32.523 32.500 -0.007 0.000 0.795 282 K HN 0.430 nan 8.250 nan 0.000 0.477 283 V N -1.445 118.469 119.914 -0.000 0.000 3.406 283 V HA 0.295 4.409 4.120 -0.009 0.000 0.305 283 V C 0.535 176.660 176.094 0.051 0.000 1.136 283 V CA -0.909 61.403 62.300 0.020 0.000 1.011 283 V CB 0.957 32.770 31.823 -0.015 0.000 1.221 283 V HN 0.180 nan 8.190 nan 0.000 0.454 284 H N 2.261 121.327 119.070 -0.006 0.000 3.034 284 H HA 0.170 4.721 4.556 -0.009 0.000 0.324 284 H C -1.740 173.608 175.328 0.032 0.000 1.015 284 H CA -0.668 55.386 56.048 0.009 0.000 1.429 284 H CB 1.772 31.532 29.762 -0.004 0.000 1.429 284 H HN 0.525 nan 8.280 nan 0.000 0.585 285 P HA -0.117 nan 4.420 nan 0.000 0.219 285 P C 0.441 177.811 177.300 0.115 0.000 1.146 285 P CA 1.085 64.158 63.100 -0.044 0.000 0.808 285 P CB 0.473 32.086 31.700 -0.144 0.000 0.779 286 E N -0.828 119.563 120.200 0.317 0.000 2.465 286 E HA 0.264 4.608 4.350 -0.009 0.000 0.195 286 E C 0.728 177.446 176.600 0.197 0.000 1.028 286 E CA -0.435 56.117 56.400 0.254 0.000 0.899 286 E CB -0.186 29.669 29.700 0.258 0.000 1.032 286 E HN 0.143 nan 8.360 nan 0.000 0.468 287 A N 1.556 124.508 122.820 0.220 0.000 2.462 287 A HA 0.083 4.397 4.320 -0.009 0.000 0.243 287 A C 0.362 178.008 177.584 0.103 0.000 1.076 287 A CA 0.028 52.121 52.037 0.093 0.000 0.773 287 A CB 0.375 19.408 19.000 0.056 0.000 1.010 287 A HN -0.097 nan 8.150 nan 0.000 0.493 288 E N 1.779 122.004 120.200 0.042 0.000 2.115 288 E HA 0.421 4.766 4.350 -0.009 0.000 0.282 288 E C -0.888 175.739 176.600 0.044 0.000 0.987 288 E CA 0.086 56.521 56.400 0.059 0.000 0.797 288 E CB 1.130 30.840 29.700 0.017 0.000 1.086 288 E HN 0.529 nan 8.360 nan 0.000 0.397 289 I N 4.743 125.376 120.570 0.105 0.000 2.418 289 I HA 0.397 4.562 4.170 -0.009 0.000 0.287 289 I C 0.309 176.537 176.117 0.184 0.000 1.008 289 I CA -1.022 60.333 61.300 0.091 0.000 1.104 289 I CB 1.308 39.301 38.000 -0.012 0.000 1.264 289 I HN 0.364 nan 8.210 nan 0.000 0.438 290 I N 4.005 124.644 120.570 0.115 0.000 2.460 290 I HA 0.782 4.947 4.170 -0.009 0.000 0.298 290 I C -1.111 175.090 176.117 0.139 0.000 0.989 290 I CA -0.494 60.836 61.300 0.049 0.000 1.173 290 I CB 1.769 39.738 38.000 -0.051 0.000 1.338 290 I HN 0.487 nan 8.210 nan 0.000 0.456 291 F N 2.495 122.441 119.950 -0.006 0.000 2.619 291 F HA 0.978 5.500 4.527 -0.010 0.000 0.308 291 F C -0.265 175.525 175.800 -0.016 0.000 1.097 291 F CA -0.753 57.240 58.000 -0.011 0.000 0.953 291 F CB 1.169 40.170 39.000 0.001 0.000 1.287 291 F HN 0.749 nan 8.300 nan 0.000 0.446 292 G N 0.052 108.907 108.800 0.091 0.000 2.730 292 G HA2 0.874 4.828 3.960 -0.009 0.000 0.289 292 G HA3 0.874 4.828 3.960 -0.009 0.000 0.289 292 G C -2.127 172.797 174.900 0.040 0.000 1.341 292 G CA -0.821 44.288 45.100 0.014 0.000 0.932 292 G HN 1.260 nan 8.290 nan 0.000 0.481 293 A N -1.031 121.784 122.820 -0.008 0.000 2.486 293 A HA 0.833 5.148 4.320 -0.009 0.000 0.300 293 A C -1.424 176.111 177.584 -0.083 0.000 1.048 293 A CA -0.693 51.333 52.037 -0.018 0.000 0.696 293 A CB 2.076 21.124 19.000 0.079 0.000 1.278 293 A HN 1.840 nan 8.150 nan 0.000 0.405 294 V N 2.913 122.744 119.914 -0.137 0.000 3.087 294 V HA 0.551 4.665 4.120 -0.009 0.000 0.306 294 V C -1.040 175.060 176.094 0.010 0.000 1.187 294 V CA -0.822 61.392 62.300 -0.143 0.000 0.999 294 V CB 2.096 33.694 31.823 -0.376 0.000 1.049 294 V HN 0.914 nan 8.190 nan 0.000 0.431 295 L N 3.162 124.427 121.223 0.070 0.000 2.426 295 L HA 0.450 4.784 4.340 -0.009 0.000 0.271 295 L C -0.093 176.956 176.870 0.298 0.000 1.169 295 L CA 0.012 54.951 54.840 0.165 0.000 0.836 295 L CB 0.829 42.956 42.059 0.112 0.000 1.112 295 L HN 0.670 nan 8.230 nan 0.000 0.465 296 E N 5.092 125.494 120.200 0.337 0.000 2.063 296 E HA 0.343 4.687 4.350 -0.009 0.000 0.265 296 E C -2.381 174.293 176.600 0.123 0.000 0.919 296 E CA -2.234 54.351 56.400 0.308 0.000 0.756 296 E CB 1.003 30.909 29.700 0.343 0.000 1.120 296 E HN 0.152 nan 8.360 nan 0.000 0.414 297 P HA -0.083 nan 4.420 nan 0.000 0.270 297 P C -0.292 176.983 177.300 -0.041 0.000 1.216 297 P CA 0.560 63.674 63.100 0.024 0.000 0.788 297 P CB 0.386 32.100 31.700 0.023 0.000 0.883 298 Q N -2.880 116.897 119.800 -0.040 0.000 2.243 298 Q HA -0.271 4.063 4.340 -0.009 0.000 0.208 298 Q C 0.142 176.073 176.000 -0.115 0.000 0.722 298 Q CA 1.223 56.985 55.803 -0.068 0.000 1.420 298 Q CB -1.146 27.543 28.738 -0.081 0.000 1.787 298 Q HN 0.567 nan 8.270 nan 0.000 0.653 299 E N 0.492 120.609 120.200 -0.138 0.000 2.239 299 E HA 0.476 4.820 4.350 -0.009 0.000 0.261 299 E C -0.422 176.148 176.600 -0.049 0.000 1.016 299 E CA -0.341 55.934 56.400 -0.208 0.000 0.882 299 E CB 1.431 30.813 29.700 -0.530 0.000 1.190 299 E HN 0.219 nan 8.360 nan 0.000 0.415 300 Q N 1.095 120.894 119.800 -0.002 0.000 2.309 300 Q HA 0.165 4.500 4.340 -0.009 0.000 0.273 300 Q C -1.447 174.627 176.000 0.122 0.000 1.040 300 Q CA -0.393 55.445 55.803 0.059 0.000 0.834 300 Q CB 1.208 29.962 28.738 0.027 0.000 1.345 300 Q HN 0.459 nan 8.270 nan 0.000 0.414 301 D N 2.048 122.523 120.400 0.125 0.000 2.697 301 D HA -0.232 4.403 4.640 -0.009 0.000 0.238 301 D C -1.852 174.563 176.300 0.191 0.000 1.152 301 D CA 1.274 55.347 54.000 0.123 0.000 0.666 301 D CB -1.074 39.775 40.800 0.081 0.000 1.037 301 D HN 0.410 nan 8.370 nan 0.000 0.423 302 F N 0.551 120.518 119.950 0.028 0.000 2.581 302 F HA 0.579 5.100 4.527 -0.010 0.000 0.311 302 F C -0.976 174.856 175.800 0.053 0.000 1.113 302 F CA -0.961 57.057 58.000 0.031 0.000 0.935 302 F CB 1.050 40.065 39.000 0.026 0.000 1.232 302 F HN 0.064 nan 8.300 nan 0.000 0.445 303 I N 2.962 123.146 120.570 -0.644 0.000 2.934 303 I HA 0.672 4.836 4.170 -0.009 0.000 0.306 303 I C -1.709 173.805 176.117 -1.004 0.000 1.110 303 I CA -1.069 59.860 61.300 -0.618 0.000 1.019 303 I CB 2.390 40.263 38.000 -0.211 0.000 1.227 303 I HN 0.789 nan 8.210 nan 0.000 0.434 304 R N 3.739 123.975 120.500 -0.441 0.000 2.513 304 R HA 0.680 5.014 4.340 -0.009 0.000 0.301 304 R C -2.041 174.319 176.300 0.101 0.000 0.968 304 R CA -0.566 55.423 56.100 -0.185 0.000 0.872 304 R CB 2.238 32.481 30.300 -0.095 0.000 1.177 304 R HN 0.685 nan 8.270 nan 0.000 0.444 305 V N 3.712 123.651 119.914 0.042 0.000 2.370 305 V HA 0.566 4.680 4.120 -0.009 0.000 0.279 305 V C -0.161 176.004 176.094 0.118 0.000 1.029 305 V CA -0.567 61.784 62.300 0.086 0.000 0.870 305 V CB 1.276 33.108 31.823 0.015 0.000 0.984 305 V HN 0.868 nan 8.190 nan 0.000 0.451 306 A N 6.986 129.916 122.820 0.183 0.000 2.304 306 A HA 0.850 5.165 4.320 -0.009 0.000 0.314 306 A C -0.695 176.959 177.584 0.117 0.000 1.187 306 A CA -0.476 51.664 52.037 0.172 0.000 0.810 306 A CB 0.615 19.791 19.000 0.294 0.000 1.183 306 A HN 0.773 nan 8.150 nan 0.000 0.487 307 I N 3.159 123.778 120.570 0.082 0.000 2.355 307 I HA 0.309 4.473 4.170 -0.009 0.000 0.288 307 I C -0.709 175.444 176.117 0.060 0.000 0.999 307 I CA -0.825 60.509 61.300 0.056 0.000 1.163 307 I CB 1.911 39.930 38.000 0.031 0.000 1.316 307 I HN 0.277 nan 8.210 nan 0.000 0.454 308 V N 6.139 126.086 119.914 0.054 0.000 2.333 308 V HA 0.513 4.628 4.120 -0.009 0.000 0.274 308 V C 0.501 176.599 176.094 0.007 0.000 1.028 308 V CA -0.441 61.889 62.300 0.051 0.000 0.851 308 V CB 1.188 33.052 31.823 0.068 0.000 1.000 308 V HN 0.819 nan 8.190 nan 0.000 0.456 309 A N 4.034 126.859 122.820 0.008 0.000 2.292 309 A HA 0.848 5.162 4.320 -0.009 0.000 0.319 309 A C 0.016 177.498 177.584 -0.170 0.000 1.206 309 A CA -0.268 51.711 52.037 -0.097 0.000 0.835 309 A CB 1.546 20.528 19.000 -0.031 0.000 1.164 309 A HN 0.719 nan 8.150 nan 0.000 0.505 310 T N 0.040 114.378 114.554 -0.360 0.000 2.681 310 T HA 0.497 4.841 4.350 -0.009 0.000 0.296 310 T C -1.049 173.383 174.700 -0.447 0.000 1.157 310 T CA 0.551 62.464 62.100 -0.313 0.000 1.025 310 T CB 1.265 70.057 68.868 -0.128 0.000 1.441 310 T HN 0.974 nan 8.240 nan 0.000 0.504 311 D N 0.626 120.892 120.400 -0.223 0.000 2.705 311 D HA -0.142 4.492 4.640 -0.009 0.000 0.240 311 D C -0.865 175.301 176.300 -0.223 0.000 1.137 311 D CA 0.549 54.451 54.000 -0.165 0.000 0.677 311 D CB -1.465 39.241 40.800 -0.155 0.000 1.049 311 D HN 0.336 nan 8.370 nan 0.000 0.427 312 F N -0.326 119.600 119.950 -0.040 0.000 2.418 312 F HA 0.296 4.817 4.527 -0.011 0.000 0.341 312 F C -0.513 175.275 175.800 -0.021 0.000 1.120 312 F CA -1.660 56.322 58.000 -0.031 0.000 1.232 312 F CB 0.189 39.181 39.000 -0.013 0.000 1.175 312 F HN -0.054 nan 8.300 nan 0.000 0.569 313 P HA -0.113 nan 4.420 nan 0.000 0.218 313 P C -0.661 176.701 177.300 0.103 0.000 1.148 313 P CA 1.400 64.556 63.100 0.093 0.000 0.822 313 P CB 0.261 32.004 31.700 0.070 0.000 0.784 314 E N -0.559 119.717 120.200 0.127 0.000 2.256 314 E HA 0.191 4.536 4.350 -0.009 0.000 0.268 314 E C -0.604 176.049 176.600 0.088 0.000 0.877 314 E CA -0.445 56.005 56.400 0.083 0.000 0.757 314 E CB 1.601 31.322 29.700 0.035 0.000 1.183 314 E HN 0.072 nan 8.360 nan 0.000 0.418 315 E N 3.678 123.944 120.200 0.110 0.000 2.122 315 E HA 0.074 4.418 4.350 -0.009 0.000 0.288 315 E C -0.550 176.104 176.600 0.090 0.000 1.260 315 E CA -0.104 56.393 56.400 0.162 0.000 1.344 315 E CB 0.081 29.963 29.700 0.304 0.000 1.337 315 E HN 0.279 nan 8.360 nan 0.000 0.484 316 K N 0.886 121.278 120.400 -0.013 0.000 2.395 316 K HA 0.695 5.009 4.320 -0.009 0.000 0.247 316 K C -0.555 176.028 176.600 -0.029 0.000 0.973 316 K CA -0.844 55.354 56.287 -0.149 0.000 0.828 316 K CB 1.705 34.105 32.500 -0.166 0.000 1.272 316 K HN 0.077 nan 8.250 nan 0.000 0.439 317 F N -2.125 117.694 119.950 -0.219 0.000 2.877 317 F HA 0.410 4.931 4.527 -0.010 0.000 0.319 317 F C -1.789 173.918 175.800 -0.155 0.000 1.174 317 F CA -1.148 56.739 58.000 -0.188 0.000 0.903 317 F CB 1.488 40.383 39.000 -0.175 0.000 1.357 317 F HN 0.596 nan 8.300 nan 0.000 0.472 318 Q N 1.589 121.461 119.800 0.121 0.000 2.365 318 Q HA 0.715 5.049 4.340 -0.009 0.000 0.269 318 Q C -1.834 174.239 176.000 0.122 0.000 1.061 318 Q CA -1.152 54.663 55.803 0.020 0.000 0.816 318 Q CB 2.727 31.472 28.738 0.011 0.000 1.325 318 Q HN 1.020 nan 8.270 nan 0.000 0.446 319 V N 1.493 121.420 119.914 0.021 0.000 2.409 319 V HA 0.844 4.959 4.120 -0.009 0.000 0.290 319 V C 0.479 176.601 176.094 0.047 0.000 1.017 319 V CA 0.395 62.687 62.300 -0.014 0.000 0.841 319 V CB 0.364 32.092 31.823 -0.158 0.000 1.003 319 V HN 1.076 nan 8.190 nan 0.000 0.426 320 G N 5.074 113.963 108.800 0.149 0.000 2.629 320 G HA2 -0.343 3.611 3.960 -0.009 0.000 0.313 320 G HA3 -0.343 3.611 3.960 -0.009 0.000 0.313 320 G C 0.437 175.365 174.900 0.046 0.000 1.217 320 G CA 1.005 46.166 45.100 0.102 0.000 0.994 320 G HN 0.980 nan 8.290 nan 0.000 0.549 321 E N 0.914 121.128 120.200 0.023 0.000 2.463 321 E HA 0.285 4.629 4.350 -0.009 0.000 0.193 321 E C 0.805 177.390 176.600 -0.024 0.000 1.041 321 E CA 0.167 56.568 56.400 0.001 0.000 0.879 321 E CB 0.362 30.064 29.700 0.003 0.000 0.997 321 E HN 0.408 nan 8.360 nan 0.000 0.478 322 K N 1.398 121.775 120.400 -0.038 0.000 2.234 322 K HA 0.138 4.452 4.320 -0.009 0.000 0.277 322 K C -0.661 175.862 176.600 -0.130 0.000 1.038 322 K CA -0.354 55.885 56.287 -0.079 0.000 0.888 322 K CB 0.789 33.239 32.500 -0.084 0.000 1.091 322 K HN -0.064 nan 8.250 nan 0.000 0.467 323 E N 3.891 124.001 120.200 -0.150 0.000 2.180 323 E HA 0.115 4.460 4.350 -0.009 0.000 0.283 323 E C -1.117 175.284 176.600 -0.331 0.000 1.061 323 E CA -0.601 55.668 56.400 -0.218 0.000 0.861 323 E CB 0.923 30.525 29.700 -0.163 0.000 1.056 323 E HN 0.274 nan 8.360 nan 0.000 0.407 324 V N 5.786 125.359 119.914 -0.569 0.000 2.370 324 V HA 0.334 4.449 4.120 -0.009 0.000 0.279 324 V C -0.028 175.573 176.094 -0.821 0.000 1.029 324 V CA -0.448 61.386 62.300 -0.778 0.000 0.870 324 V CB 1.285 32.321 31.823 -1.312 0.000 0.984 324 V HN 0.647 nan 8.190 nan 0.000 0.451 325 K N 3.855 123.886 120.400 -0.614 0.000 2.385 325 K HA 0.686 5.000 4.320 -0.009 0.000 0.248 325 K C -1.202 175.113 176.600 -0.475 0.000 0.955 325 K CA -0.556 55.416 56.287 -0.524 0.000 0.816 325 K CB 2.552 34.902 32.500 -0.250 0.000 1.250 325 K HN 0.422 nan 8.250 nan 0.000 0.434 326 F N 1.033 120.956 119.950 -0.044 0.000 2.461 326 F HA 0.333 4.857 4.527 -0.004 0.000 0.332 326 F C 1.697 177.487 175.800 -0.017 0.000 1.073 326 F CA -0.747 57.240 58.000 -0.022 0.000 1.017 326 F CB 1.026 40.032 39.000 0.009 0.000 1.301 326 F HN 0.372 nan 8.300 nan 0.000 0.492 327 K N -0.038 120.487 120.400 0.208 0.000 2.007 327 K HA 0.072 4.386 4.320 -0.009 0.000 0.206 327 K C -0.470 176.179 176.600 0.083 0.000 1.047 327 K CA 1.093 57.438 56.287 0.097 0.000 0.937 327 K CB 0.077 32.614 32.500 0.062 0.000 0.718 327 K HN 0.225 nan 8.250 nan 0.000 0.438 328 V N 2.004 121.972 119.914 0.090 0.000 2.733 328 V HA 0.225 4.339 4.120 -0.009 0.000 0.306 328 V C -1.024 175.119 176.094 0.082 0.000 1.084 328 V CA -0.898 61.442 62.300 0.068 0.000 0.905 328 V CB 2.165 34.010 31.823 0.036 0.000 1.010 328 V HN 0.077 nan 8.190 nan 0.000 0.424 329 I N 3.677 124.301 120.570 0.090 0.000 2.304 329 I HA 0.405 4.570 4.170 -0.009 0.000 0.291 329 I C 0.433 176.589 176.117 0.065 0.000 1.018 329 I CA -0.440 60.921 61.300 0.101 0.000 1.260 329 I CB 1.185 39.262 38.000 0.128 0.000 1.390 329 I HN 0.723 nan 8.210 nan 0.000 0.475 330 K N 0.000 120.431 120.400 0.051 0.000 2.780 330 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 330 K CA 0.000 56.308 56.287 0.035 0.000 0.838 330 K CB 0.000 32.513 32.500 0.021 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543