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 3i12_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKLRVGIVFG GKSAEHEVSL QSAKNIVDAI DKTRFDVVLL GIDKAGQWHV DATA SEQUENCE NDAENYLQNA DDPAHIALRP SAISLAQVPG KHQHQLINAQ NGQPLPTVDV DATA SEQUENCE IFPIVHGTLG EDGSLQGMLR VANLPFVGSD VLSSAACMDK DVAKRLLRDA DATA SEQUENCE GLNIAPFITL TRTNRHAFSF AEVESRLGLP LFVKPANQGS SVGVSKVANE DATA SEQUENCE AQYQQAVALA FEFDHKVVVE QGIKGREIEC AVLGNDNPQA STCGEIVLXX DATA SEQUENCE XXXXXXXXXX XXXGAQVVVP AQIPSEVNDK IRAIAIQAYQ TLGCAGMARV DATA SEQUENCE DVFLTADNEV VINEINTLPG FTNISMYPKL WQASGLGYTD LISRLIELAL DATA SEQUENCE ERHTANNALK TTM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.019 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 K N 0.504 120.894 120.400 -0.017 0.000 2.295 3 K HA 0.474 4.794 4.320 -0.000 0.000 0.270 3 K C -0.263 176.355 176.600 0.030 0.000 1.011 3 K CA -0.158 56.118 56.287 -0.019 0.000 0.953 3 K CB 1.003 33.495 32.500 -0.013 0.000 0.956 3 K HN 0.540 nan 8.250 nan 0.000 0.477 4 L N 3.377 124.647 121.223 0.079 0.000 2.360 4 L HA 0.141 4.481 4.340 -0.000 0.000 0.276 4 L C 0.567 177.535 176.870 0.164 0.000 1.121 4 L CA -0.076 54.854 54.840 0.149 0.000 0.845 4 L CB 0.363 42.583 42.059 0.269 0.000 1.143 4 L HN 0.360 nan 8.230 nan 0.000 0.452 5 R N 2.972 123.523 120.500 0.085 0.000 2.248 5 R HA 0.262 4.602 4.340 -0.000 0.000 0.337 5 R C -0.895 175.429 176.300 0.040 0.000 1.085 5 R CA -0.407 55.728 56.100 0.058 0.000 0.934 5 R CB 0.640 30.955 30.300 0.026 0.000 1.034 5 R HN 0.337 nan 8.270 nan 0.000 0.465 6 V N 2.981 122.911 119.914 0.026 0.000 2.385 6 V HA 0.260 4.380 4.120 -0.000 0.000 0.269 6 V C 0.883 176.963 176.094 -0.024 0.000 1.043 6 V CA -0.702 61.581 62.300 -0.028 0.000 0.906 6 V CB 1.448 33.197 31.823 -0.123 0.000 0.995 6 V HN 0.873 nan 8.190 nan 0.000 0.467 7 G N 6.134 114.936 108.800 0.004 0.000 2.356 7 G HA2 0.487 4.447 3.960 -0.000 0.000 0.300 7 G HA3 0.487 4.447 3.960 -0.000 0.000 0.300 7 G C -0.213 174.694 174.900 0.011 0.000 1.107 7 G CA -0.469 44.640 45.100 0.016 0.000 0.960 7 G HN 0.519 nan 8.290 nan 0.000 0.418 8 I N 3.255 123.802 120.570 -0.037 0.000 2.379 8 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 8 I C 0.146 176.309 176.117 0.076 0.000 1.063 8 I CA -0.438 60.824 61.300 -0.063 0.000 1.351 8 I CB 1.080 38.928 38.000 -0.255 0.000 1.410 8 I HN -0.003 nan 8.210 nan 0.000 0.505 9 V N 8.981 128.904 119.914 0.015 0.000 2.347 9 V HA 0.471 4.591 4.120 -0.000 0.000 0.280 9 V C -0.179 175.869 176.094 -0.076 0.000 1.021 9 V CA -0.423 61.789 62.300 -0.146 0.000 0.847 9 V CB 0.768 32.403 31.823 -0.314 0.000 0.990 9 V HN 0.608 nan 8.190 nan 0.000 0.444 10 F N 2.588 122.338 119.950 -0.334 0.000 2.662 10 F HA 0.977 5.504 4.527 -0.000 0.000 0.312 10 F C 0.548 176.175 175.800 -0.288 0.000 1.113 10 F CA 0.044 57.877 58.000 -0.279 0.000 0.951 10 F CB 1.571 40.443 39.000 -0.212 0.000 1.344 10 F HN 0.877 nan 8.300 nan 0.000 0.462 11 G N 0.764 109.373 108.800 -0.319 0.000 2.833 11 G HA2 0.393 4.353 3.960 -0.000 0.000 0.260 11 G HA3 0.393 4.353 3.960 -0.000 0.000 0.260 11 G C 0.641 175.313 174.900 -0.379 0.000 1.412 11 G CA 0.554 45.265 45.100 -0.649 0.000 0.986 11 G HN 3.118 nan 8.290 nan 0.000 0.556 12 G N -0.650 108.082 108.800 -0.113 0.000 2.663 12 G HA2 0.329 4.289 3.960 -0.000 0.000 0.686 12 G HA3 0.329 4.289 3.960 -0.000 0.000 0.686 12 G C -0.244 174.783 174.900 0.212 0.000 1.288 12 G CA 0.669 45.781 45.100 0.020 0.000 0.836 12 G HN 1.527 nan 8.290 nan 0.000 0.584 13 K N 0.382 120.845 120.400 0.105 0.000 2.184 13 K HA 0.559 4.879 4.320 -0.000 0.000 0.259 13 K C 0.373 177.027 176.600 0.089 0.000 1.119 13 K CA 0.395 56.735 56.287 0.088 0.000 0.991 13 K CB -0.299 32.238 32.500 0.062 0.000 1.522 13 K HN 1.543 nan 8.250 nan 0.000 0.405 14 S N 1.197 116.967 115.700 0.117 0.000 2.643 14 S HA 0.331 4.801 4.470 -0.000 0.000 0.266 14 S C 0.210 174.881 174.600 0.119 0.000 1.130 14 S CA -0.344 57.918 58.200 0.103 0.000 0.817 14 S CB 0.643 63.902 63.200 0.098 0.000 1.107 14 S HN 0.305 nan 8.310 nan 0.000 0.471 15 A N 0.270 123.148 122.820 0.097 0.000 2.119 15 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 15 A C 1.363 179.013 177.584 0.110 0.000 1.152 15 A CA 1.347 53.439 52.037 0.092 0.000 0.708 15 A CB -0.934 18.107 19.000 0.068 0.000 0.805 15 A HN 0.836 nan 8.150 nan 0.000 0.460 16 E N -0.661 119.612 120.200 0.122 0.000 2.516 16 E HA -0.119 4.231 4.350 -0.000 0.000 0.199 16 E C 1.550 178.246 176.600 0.160 0.000 1.069 16 E CA 0.357 56.843 56.400 0.143 0.000 0.876 16 E CB -0.427 29.381 29.700 0.180 0.000 0.843 16 E HN 0.740 nan 8.360 nan 0.000 0.530 17 H N 1.370 120.483 119.070 0.072 0.000 2.289 17 H HA -0.157 4.399 4.556 -0.000 0.000 0.296 17 H C 1.099 176.472 175.328 0.076 0.000 1.091 17 H CA 1.860 57.941 56.048 0.056 0.000 1.274 17 H CB 0.480 30.261 29.762 0.031 0.000 1.364 17 H HN 0.127 nan 8.280 nan 0.000 0.490 18 E N -0.067 120.262 120.200 0.216 0.000 2.204 18 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 18 E C 2.535 179.193 176.600 0.097 0.000 0.989 18 E CA 0.594 57.085 56.400 0.153 0.000 0.824 18 E CB -0.105 29.687 29.700 0.154 0.000 0.756 18 E HN 0.228 nan 8.360 nan 0.000 0.477 19 V N 0.089 120.069 119.914 0.110 0.000 2.307 19 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 19 V C 2.309 178.499 176.094 0.159 0.000 1.045 19 V CA 1.827 64.202 62.300 0.126 0.000 1.024 19 V CB -0.521 31.380 31.823 0.130 0.000 0.651 19 V HN 0.300 nan 8.190 nan 0.000 0.449 20 S N -0.382 115.408 115.700 0.151 0.000 2.380 20 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 20 S C 1.890 176.541 174.600 0.085 0.000 1.043 20 S CA 1.915 60.157 58.200 0.070 0.000 1.038 20 S CB -0.360 62.795 63.200 -0.076 0.000 0.872 20 S HN 0.495 nan 8.310 nan 0.000 0.456 21 L N 0.651 121.916 121.223 0.069 0.000 2.056 21 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 21 L C 2.826 179.752 176.870 0.093 0.000 1.078 21 L CA 1.361 56.284 54.840 0.138 0.000 0.749 21 L CB -0.615 41.506 42.059 0.104 0.000 0.901 21 L HN 0.408 nan 8.230 nan 0.000 0.433 22 Q N -0.426 119.422 119.800 0.079 0.000 2.020 22 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 22 Q C 2.451 178.497 176.000 0.078 0.000 0.982 22 Q CA 1.826 57.667 55.803 0.063 0.000 0.838 22 Q CB -0.165 28.611 28.738 0.063 0.000 0.899 22 Q HN 0.401 nan 8.270 nan 0.000 0.423 23 S N 1.047 116.820 115.700 0.122 0.000 2.368 23 S HA -0.293 4.177 4.470 -0.000 0.000 0.226 23 S C 2.075 176.711 174.600 0.061 0.000 1.044 23 S CA 1.332 59.634 58.200 0.169 0.000 1.062 23 S CB -0.522 62.822 63.200 0.240 0.000 0.931 23 S HN 0.540 nan 8.310 nan 0.000 0.440 24 A N 1.538 124.330 122.820 -0.046 0.000 1.865 24 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 24 A C 2.047 179.548 177.584 -0.140 0.000 1.191 24 A CA 2.128 54.015 52.037 -0.250 0.000 0.623 24 A CB -0.689 17.972 19.000 -0.565 0.000 0.826 24 A HN 0.512 nan 8.150 nan 0.000 0.444 25 K N -0.610 119.791 120.400 0.002 0.000 2.103 25 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 25 K C 1.727 178.361 176.600 0.057 0.000 1.048 25 K CA 1.710 58.040 56.287 0.072 0.000 0.930 25 K CB -0.201 32.320 32.500 0.035 0.000 0.716 25 K HN 0.464 nan 8.250 nan 0.000 0.444 26 N N 0.923 119.670 118.700 0.079 0.000 2.106 26 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 26 N C 1.874 177.552 175.510 0.280 0.000 1.029 26 N CA 1.339 54.481 53.050 0.154 0.000 0.848 26 N CB -0.223 38.343 38.487 0.132 0.000 1.007 26 N HN 0.239 nan 8.380 nan 0.000 0.423 27 I N 0.489 121.154 120.570 0.159 0.000 2.163 27 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 27 I C 2.085 178.152 176.117 -0.084 0.000 1.085 27 I CA 0.826 62.100 61.300 -0.043 0.000 1.347 27 I CB -0.296 37.479 38.000 -0.376 0.000 1.044 27 I HN -0.083 nan 8.210 nan 0.000 0.408 28 V N 0.848 120.696 119.914 -0.109 0.000 2.343 28 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 28 V C 1.961 178.050 176.094 -0.009 0.000 1.051 28 V CA 2.018 64.255 62.300 -0.105 0.000 1.036 28 V CB -0.659 31.080 31.823 -0.140 0.000 0.654 28 V HN 0.429 nan 8.190 nan 0.000 0.451 29 D N 0.133 120.561 120.400 0.045 0.000 2.264 29 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 29 D C 1.904 178.259 176.300 0.091 0.000 0.966 29 D CA 1.470 55.509 54.000 0.066 0.000 0.864 29 D CB 0.085 40.925 40.800 0.067 0.000 0.933 29 D HN 0.512 nan 8.370 nan 0.000 0.499 30 A N 0.277 123.177 122.820 0.134 0.000 2.167 30 A HA 0.179 4.499 4.320 -0.000 0.000 0.208 30 A C 1.149 178.796 177.584 0.106 0.000 1.198 30 A CA -0.397 51.748 52.037 0.179 0.000 0.863 30 A CB 0.230 19.485 19.000 0.425 0.000 0.904 30 A HN 0.172 nan 8.150 nan 0.000 0.484 31 I N 1.096 121.697 120.570 0.052 0.000 2.752 31 I HA -0.011 4.159 4.170 -0.000 0.000 0.287 31 I C -0.339 175.859 176.117 0.135 0.000 1.188 31 I CA -0.204 61.129 61.300 0.055 0.000 1.427 31 I CB 0.510 38.498 38.000 -0.019 0.000 1.365 31 I HN 0.130 nan 8.210 nan 0.000 0.585 32 D N 8.066 128.602 120.400 0.227 0.000 2.359 32 D HA -0.037 4.603 4.640 -0.000 0.000 0.273 32 D C 0.705 177.094 176.300 0.149 0.000 1.362 32 D CA 0.173 54.278 54.000 0.174 0.000 1.010 32 D CB 0.675 41.559 40.800 0.140 0.000 1.090 32 D HN 0.432 nan 8.370 nan 0.000 0.521 33 K N 1.859 122.308 120.400 0.082 0.000 2.432 33 K HA -0.064 4.256 4.320 -0.000 0.000 0.196 33 K C 1.780 178.377 176.600 -0.004 0.000 1.038 33 K CA 0.557 56.877 56.287 0.056 0.000 0.986 33 K CB -0.275 32.249 32.500 0.040 0.000 0.782 33 K HN 0.496 nan 8.250 nan 0.000 0.485 34 T N -1.243 113.286 114.554 -0.041 0.000 2.904 34 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 34 T C 1.971 176.568 174.700 -0.171 0.000 1.059 34 T CA 0.568 62.619 62.100 -0.082 0.000 1.137 34 T CB 0.077 68.902 68.868 -0.073 0.000 0.879 34 T HN 0.178 nan 8.240 nan 0.000 0.467 35 R N -0.593 119.711 120.500 -0.328 0.000 2.156 35 R HA 0.332 4.672 4.340 -0.000 0.000 0.207 35 R C -0.432 175.477 176.300 -0.652 0.000 1.040 35 R CA 0.361 56.060 56.100 -0.669 0.000 1.013 35 R CB 0.248 29.756 30.300 -1.320 0.000 0.931 35 R HN 0.371 nan 8.270 nan 0.000 0.465 36 F N 0.639 120.582 119.950 -0.012 0.000 2.540 36 F HA 0.307 4.834 4.527 -0.000 0.000 0.317 36 F C -0.381 175.406 175.800 -0.021 0.000 1.104 36 F CA -1.576 56.415 58.000 -0.016 0.000 0.913 36 F CB 1.353 40.343 39.000 -0.016 0.000 1.170 36 F HN -0.277 nan 8.300 nan 0.000 0.450 37 D N 2.205 122.703 120.400 0.163 0.000 2.249 37 D HA 0.276 4.916 4.640 -0.000 0.000 0.246 37 D C -0.540 175.797 176.300 0.060 0.000 1.114 37 D CA -0.037 54.013 54.000 0.083 0.000 0.854 37 D CB 2.289 43.120 40.800 0.050 0.000 1.132 37 D HN 0.389 nan 8.370 nan 0.000 0.461 38 V N 2.654 122.575 119.914 0.012 0.000 2.481 38 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 38 V C -0.415 175.648 176.094 -0.053 0.000 1.042 38 V CA -0.462 61.810 62.300 -0.046 0.000 0.928 38 V CB 1.560 33.319 31.823 -0.106 0.000 0.986 38 V HN 0.283 nan 8.190 nan 0.000 0.462 39 V N 7.022 126.906 119.914 -0.049 0.000 2.604 39 V HA 0.627 4.747 4.120 -0.000 0.000 0.305 39 V C -0.752 175.317 176.094 -0.041 0.000 1.043 39 V CA -0.760 61.520 62.300 -0.034 0.000 0.888 39 V CB 1.717 33.544 31.823 0.007 0.000 0.995 39 V HN 0.923 nan 8.190 nan 0.000 0.429 40 L N 6.400 127.603 121.223 -0.034 0.000 2.255 40 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 40 L C -0.918 176.058 176.870 0.178 0.000 1.046 40 L CA -0.607 54.268 54.840 0.058 0.000 0.816 40 L CB 1.414 43.419 42.059 -0.088 0.000 1.197 40 L HN 0.505 nan 8.230 nan 0.000 0.427 41 L N 4.276 125.606 121.223 0.179 0.000 2.321 41 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 41 L C 0.695 177.346 176.870 -0.366 0.000 1.050 41 L CA -0.145 54.673 54.840 -0.035 0.000 0.893 41 L CB 0.876 42.890 42.059 -0.076 0.000 1.272 41 L HN 0.482 nan 8.230 nan 0.000 0.435 42 G N 3.731 112.258 108.800 -0.456 0.000 2.353 42 G HA2 0.525 4.485 3.960 -0.000 0.000 0.284 42 G HA3 0.525 4.485 3.960 -0.000 0.000 0.284 42 G C -0.325 174.238 174.900 -0.560 0.000 1.172 42 G CA -0.326 44.212 45.100 -0.937 0.000 0.854 42 G HN 0.244 nan 8.290 nan 0.000 0.485 43 I N 2.247 122.436 120.570 -0.635 0.000 2.336 43 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 43 I C 0.336 176.393 176.117 -0.100 0.000 0.991 43 I CA -1.792 59.274 61.300 -0.390 0.000 1.227 43 I CB 1.006 38.728 38.000 -0.463 0.000 1.366 43 I HN 0.348 nan 8.210 nan 0.000 0.466 44 D N 4.824 125.253 120.400 0.049 0.000 2.429 44 D HA -0.050 4.590 4.640 -0.000 0.000 0.233 44 D C 1.215 177.558 176.300 0.073 0.000 1.202 44 D CA 0.424 54.483 54.000 0.098 0.000 0.879 44 D CB 0.970 41.839 40.800 0.115 0.000 1.212 44 D HN 0.405 nan 8.370 nan 0.000 0.465 45 K N 0.726 121.085 120.400 -0.069 0.000 2.360 45 K HA -0.080 4.240 4.320 -0.000 0.000 0.201 45 K C 1.298 177.883 176.600 -0.025 0.000 1.046 45 K CA 1.016 57.222 56.287 -0.136 0.000 0.945 45 K CB 0.119 32.462 32.500 -0.263 0.000 0.750 45 K HN 0.330 nan 8.250 nan 0.000 0.464 46 A N 0.011 122.837 122.820 0.011 0.000 2.308 46 A HA 0.291 4.611 4.320 -0.000 0.000 0.217 46 A C 1.315 178.934 177.584 0.058 0.000 1.216 46 A CA 0.579 52.636 52.037 0.033 0.000 0.864 46 A CB -0.003 19.019 19.000 0.036 0.000 0.902 46 A HN 0.354 nan 8.150 nan 0.000 0.499 47 G N -1.059 107.786 108.800 0.075 0.000 2.175 47 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 47 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 47 G C 0.051 175.062 174.900 0.186 0.000 0.982 47 G CA 0.138 45.304 45.100 0.111 0.000 0.641 47 G HN 0.590 nan 8.290 nan 0.000 0.527 48 Q N -0.595 119.296 119.800 0.151 0.000 2.259 48 Q HA 0.499 4.839 4.340 -0.000 0.000 0.249 48 Q C -0.535 175.548 176.000 0.138 0.000 0.914 48 Q CA -0.272 55.616 55.803 0.142 0.000 0.904 48 Q CB 1.191 29.962 28.738 0.054 0.000 1.213 48 Q HN 0.320 nan 8.270 nan 0.000 0.428 49 W N 1.898 123.018 121.300 -0.300 0.000 2.469 49 W HA 0.371 5.031 4.660 0.000 0.000 0.320 49 W C 0.339 176.540 176.519 -0.531 0.000 1.086 49 W CA -0.159 57.017 57.345 -0.281 0.000 1.211 49 W CB 0.831 30.180 29.460 -0.186 0.000 1.298 49 W HN 0.474 nan 8.180 nan 0.000 0.525 50 H N 0.650 119.792 119.070 0.119 0.000 2.928 50 H HA 0.443 4.999 4.556 0.000 0.000 0.371 50 H C -0.936 174.425 175.328 0.055 0.000 1.186 50 H CA -1.008 55.088 56.048 0.079 0.000 1.134 50 H CB 1.815 31.600 29.762 0.039 0.000 1.824 50 H HN -0.039 nan 8.280 nan 0.000 0.554 51 V N 2.746 122.775 119.914 0.191 0.000 2.461 51 V HA 0.098 4.218 4.120 -0.000 0.000 0.275 51 V C 0.589 176.760 176.094 0.128 0.000 1.047 51 V CA -0.481 61.898 62.300 0.132 0.000 0.955 51 V CB 0.600 32.487 31.823 0.107 0.000 0.988 51 V HN 0.603 nan 8.190 nan 0.000 0.471 52 N N 2.559 121.331 118.700 0.120 0.000 2.485 52 N HA 0.367 5.107 4.740 -0.000 0.000 0.280 52 N C -0.988 174.579 175.510 0.096 0.000 1.205 52 N CA -0.518 52.614 53.050 0.137 0.000 0.959 52 N CB 2.189 40.813 38.487 0.229 0.000 1.206 52 N HN 0.853 nan 8.380 nan 0.000 0.545 53 D N -0.508 119.963 120.400 0.119 0.000 2.344 53 D HA 0.440 5.080 4.640 -0.000 0.000 0.239 53 D C 0.699 177.067 176.300 0.113 0.000 1.064 53 D CA -0.679 53.371 54.000 0.083 0.000 0.829 53 D CB 1.412 42.262 40.800 0.084 0.000 1.129 53 D HN 0.514 nan 8.370 nan 0.000 0.506 54 A N 3.895 126.718 122.820 0.004 0.000 1.985 54 A HA -0.270 4.050 4.320 -0.000 0.000 0.223 54 A C 1.657 179.411 177.584 0.284 0.000 1.189 54 A CA 1.781 53.845 52.037 0.045 0.000 0.658 54 A CB -0.474 18.474 19.000 -0.086 0.000 0.820 54 A HN 0.764 nan 8.150 nan 0.000 0.464 55 E N -1.860 118.448 120.200 0.180 0.000 2.474 55 E HA 0.077 4.427 4.350 -0.000 0.000 0.195 55 E C -0.415 176.261 176.600 0.127 0.000 1.039 55 E CA -0.111 56.371 56.400 0.137 0.000 0.881 55 E CB 0.258 30.009 29.700 0.086 0.000 0.970 55 E HN 0.468 nan 8.360 nan 0.000 0.486 56 N N -0.412 118.397 118.700 0.182 0.000 2.824 56 N HA 0.030 4.770 4.740 -0.000 0.000 0.224 56 N C -0.969 174.658 175.510 0.194 0.000 1.418 56 N CA -0.174 52.946 53.050 0.118 0.000 0.743 56 N CB 0.067 38.597 38.487 0.072 0.000 1.395 56 N HN 0.122 nan 8.380 nan 0.000 0.548 57 Y N -0.284 120.045 120.300 0.049 0.000 2.432 57 Y HA 0.575 5.125 4.550 0.000 0.000 0.252 57 Y C -0.541 175.416 175.900 0.096 0.000 1.097 57 Y CA -0.456 57.695 58.100 0.086 0.000 1.250 57 Y CB 0.749 39.286 38.460 0.129 0.000 1.245 57 Y HN 0.018 nan 8.280 nan 0.000 0.522 58 L N 2.517 123.513 121.223 -0.379 0.000 2.362 58 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 58 L C -1.057 175.727 176.870 -0.143 0.000 0.998 58 L CA -1.000 53.662 54.840 -0.297 0.000 0.820 58 L CB 2.253 44.003 42.059 -0.516 0.000 1.270 58 L HN 0.066 nan 8.230 nan 0.000 0.415 59 Q N 3.117 122.883 119.800 -0.058 0.000 2.256 59 Q HA 0.296 4.636 4.340 -0.000 0.000 0.254 59 Q C -0.408 175.581 176.000 -0.018 0.000 0.916 59 Q CA -0.283 55.502 55.803 -0.029 0.000 0.932 59 Q CB 0.787 29.522 28.738 -0.006 0.000 1.207 59 Q HN 0.463 nan 8.270 nan 0.000 0.426 60 N N 1.181 119.874 118.700 -0.013 0.000 2.708 60 N HA -0.238 4.502 4.740 -0.000 0.000 0.255 60 N C -0.054 175.450 175.510 -0.010 0.000 1.046 60 N CA 0.798 53.854 53.050 0.009 0.000 0.715 60 N CB -1.298 37.225 38.487 0.061 0.000 0.895 60 N HN 0.756 nan 8.380 nan 0.000 0.545 61 A N -0.630 122.162 122.820 -0.046 0.000 2.131 61 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 61 A C 1.600 179.160 177.584 -0.039 0.000 1.158 61 A CA 2.035 54.031 52.037 -0.070 0.000 0.665 61 A CB -0.064 18.868 19.000 -0.113 0.000 0.795 61 A HN 0.584 nan 8.150 nan 0.000 0.460 62 D N -0.907 119.478 120.400 -0.026 0.000 2.431 62 D HA 0.039 4.679 4.640 -0.000 0.000 0.235 62 D C 0.426 176.714 176.300 -0.019 0.000 0.980 62 D CA 0.193 54.180 54.000 -0.022 0.000 0.912 62 D CB -0.273 40.513 40.800 -0.023 0.000 1.056 62 D HN 0.187 nan 8.370 nan 0.000 0.494 63 D N 1.535 121.925 120.400 -0.016 0.000 2.359 63 D HA -0.001 4.639 4.640 -0.000 0.000 0.273 63 D C -1.577 174.716 176.300 -0.012 0.000 1.362 63 D CA -1.412 52.568 54.000 -0.034 0.000 1.010 63 D CB 0.983 41.770 40.800 -0.022 0.000 1.090 63 D HN 0.040 nan 8.370 nan 0.000 0.521 64 P HA 0.077 nan 4.420 nan 0.000 0.236 64 P C -0.383 176.933 177.300 0.026 0.000 1.177 64 P CA 0.163 63.267 63.100 0.007 0.000 0.773 64 P CB 0.405 32.104 31.700 -0.001 0.000 0.878 65 A N -0.208 122.607 122.820 -0.007 0.000 2.271 65 A HA 0.527 4.847 4.320 -0.000 0.000 0.317 65 A C -0.025 177.625 177.584 0.110 0.000 1.245 65 A CA -0.313 51.751 52.037 0.046 0.000 0.857 65 A CB -0.312 18.668 19.000 -0.034 0.000 1.175 65 A HN 0.328 nan 8.150 nan 0.000 0.512 66 H N 0.345 119.424 119.070 0.016 0.000 3.819 66 H HA -0.144 4.412 4.556 -0.000 0.000 0.150 66 H C 0.315 175.650 175.328 0.011 0.000 0.791 66 H CA 0.469 56.523 56.048 0.010 0.000 1.246 66 H CB -1.216 28.547 29.762 0.003 0.000 0.824 66 H HN 0.658 nan 8.280 nan 0.000 0.490 67 I N 1.986 122.634 120.570 0.130 0.000 2.598 67 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 67 I C 0.324 176.494 176.117 0.090 0.000 1.140 67 I CA 0.507 61.854 61.300 0.078 0.000 1.420 67 I CB 0.095 38.131 38.000 0.060 0.000 1.387 67 I HN 0.316 nan 8.210 nan 0.000 0.553 68 A N 7.336 130.197 122.820 0.068 0.000 2.520 68 A HA 0.502 4.822 4.320 -0.000 0.000 0.298 68 A C -1.301 176.337 177.584 0.090 0.000 1.051 68 A CA -0.703 51.386 52.037 0.088 0.000 0.690 68 A CB 1.285 20.311 19.000 0.042 0.000 1.281 68 A HN 0.651 nan 8.150 nan 0.000 0.402 69 L N 1.824 123.137 121.223 0.151 0.000 2.477 69 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 69 L C 0.990 177.904 176.870 0.073 0.000 1.157 69 L CA 0.388 55.312 54.840 0.140 0.000 0.889 69 L CB 0.013 42.164 42.059 0.154 0.000 1.158 69 L HN 0.768 nan 8.230 nan 0.000 0.473 70 R N 6.192 126.737 120.500 0.074 0.000 2.585 70 R HA 0.183 4.523 4.340 -0.000 0.000 0.275 70 R C -2.146 174.155 176.300 0.002 0.000 1.018 70 R CA -0.941 55.182 56.100 0.039 0.000 1.072 70 R CB 0.308 30.645 30.300 0.061 0.000 0.953 70 R HN 0.498 nan 8.270 nan 0.000 0.419 71 P HA 0.080 nan 4.420 nan 0.000 0.273 71 P C -1.232 175.997 177.300 -0.118 0.000 1.250 71 P CA -0.318 62.710 63.100 -0.121 0.000 0.793 71 P CB 1.117 32.758 31.700 -0.097 0.000 1.011 72 S N -1.224 114.346 115.700 -0.216 0.000 2.547 72 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 72 S C -0.506 174.047 174.600 -0.078 0.000 1.150 72 S CA -0.203 57.936 58.200 -0.102 0.000 0.850 72 S CB 0.908 64.089 63.200 -0.032 0.000 1.118 72 S HN 0.343 nan 8.310 nan 0.000 0.461 73 A N 2.931 125.763 122.820 0.020 0.000 2.465 73 A HA 0.518 4.838 4.320 -0.000 0.000 0.255 73 A C 0.084 177.728 177.584 0.100 0.000 1.274 73 A CA -0.165 51.902 52.037 0.050 0.000 0.920 73 A CB -0.380 18.640 19.000 0.033 0.000 1.033 73 A HN 0.709 nan 8.150 nan 0.000 0.516 74 I N 1.225 121.884 120.570 0.148 0.000 2.460 74 I HA 0.175 4.345 4.170 -0.000 0.000 0.277 74 I C 0.269 176.518 176.117 0.220 0.000 1.057 74 I CA -0.301 61.090 61.300 0.152 0.000 1.179 74 I CB 1.525 39.595 38.000 0.116 0.000 1.329 74 I HN 0.155 nan 8.210 nan 0.000 0.478 75 S N 6.998 122.802 115.700 0.172 0.000 2.562 75 S HA 0.635 5.105 4.470 -0.000 0.000 0.275 75 S C -0.477 174.114 174.600 -0.016 0.000 1.281 75 S CA -0.428 57.797 58.200 0.041 0.000 1.045 75 S CB 0.698 63.924 63.200 0.043 0.000 0.962 75 S HN 0.455 nan 8.310 nan 0.000 0.503 76 L N 3.483 124.667 121.223 -0.064 0.000 2.325 76 L HA 0.786 5.126 4.340 -0.000 0.000 0.278 76 L C 0.190 176.982 176.870 -0.131 0.000 1.023 76 L CA -0.714 54.104 54.840 -0.037 0.000 0.811 76 L CB 1.707 43.805 42.059 0.065 0.000 1.249 76 L HN 0.820 nan 8.230 nan 0.000 0.431 77 A N 2.452 125.195 122.820 -0.128 0.000 2.380 77 A HA 0.753 5.073 4.320 -0.000 0.000 0.315 77 A C -1.099 176.370 177.584 -0.193 0.000 1.101 77 A CA -0.601 51.330 52.037 -0.177 0.000 0.771 77 A CB 1.774 20.706 19.000 -0.114 0.000 1.287 77 A HN 0.674 nan 8.150 nan 0.000 0.436 78 Q N 0.084 119.737 119.800 -0.244 0.000 2.274 78 Q HA 0.650 4.990 4.340 -0.000 0.000 0.260 78 Q C -1.381 174.535 176.000 -0.139 0.000 0.974 78 Q CA -0.684 54.995 55.803 -0.207 0.000 0.876 78 Q CB 1.668 30.231 28.738 -0.292 0.000 1.297 78 Q HN 0.358 nan 8.270 nan 0.000 0.446 79 V N 3.204 123.060 119.914 -0.096 0.000 2.294 79 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 79 V C -2.140 173.910 176.094 -0.072 0.000 1.027 79 V CA -1.903 60.356 62.300 -0.069 0.000 0.823 79 V CB 0.561 32.362 31.823 -0.037 0.000 1.030 79 V HN 0.829 nan 8.190 nan 0.000 0.457 80 P HA 0.223 nan 4.420 nan 0.000 0.268 80 P C 1.047 178.307 177.300 -0.067 0.000 1.204 80 P CA 1.182 64.238 63.100 -0.074 0.000 0.768 80 P CB 1.078 32.740 31.700 -0.064 0.000 0.842 81 G N 1.898 110.641 108.800 -0.095 0.000 2.217 81 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 81 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 81 G C 0.239 175.055 174.900 -0.141 0.000 0.990 81 G CA -0.184 44.855 45.100 -0.102 0.000 0.627 81 G HN 0.561 nan 8.290 nan 0.000 0.522 82 K N -0.104 120.226 120.400 -0.117 0.000 2.168 82 K HA 0.446 4.766 4.320 -0.000 0.000 0.258 82 K C 0.549 177.014 176.600 -0.225 0.000 1.010 82 K CA -0.466 55.778 56.287 -0.071 0.000 0.929 82 K CB 0.417 32.918 32.500 0.001 0.000 0.998 82 K HN 0.371 nan 8.250 nan 0.000 0.479 83 H N 0.058 119.151 119.070 0.037 0.000 2.705 83 H HA 0.135 4.691 4.556 0.000 0.000 0.269 83 H C 0.173 175.514 175.328 0.020 0.000 0.998 83 H CA 0.226 56.297 56.048 0.038 0.000 1.193 83 H CB 1.432 31.222 29.762 0.045 0.000 1.485 83 H HN 0.462 nan 8.280 nan 0.000 0.521 84 Q N -0.327 119.536 119.800 0.106 0.000 2.511 84 Q HA 0.157 4.497 4.340 -0.000 0.000 0.289 84 Q C -0.567 175.456 176.000 0.038 0.000 1.021 84 Q CA -0.682 55.133 55.803 0.020 0.000 0.785 84 Q CB 2.065 30.837 28.738 0.057 0.000 1.472 84 Q HN 0.388 nan 8.270 nan 0.000 0.411 85 H N 0.689 119.773 119.070 0.022 0.000 2.690 85 H HA -0.176 4.380 4.556 -0.000 0.000 0.309 85 H C 0.244 175.570 175.328 -0.004 0.000 1.138 85 H CA 1.275 57.330 56.048 0.012 0.000 1.142 85 H CB -0.891 28.878 29.762 0.013 0.000 1.410 85 H HN 0.524 nan 8.280 nan 0.000 0.409 86 Q N -0.004 119.809 119.800 0.023 0.000 2.378 86 Q HA 0.218 4.558 4.340 -0.000 0.000 0.205 86 Q C 0.940 176.928 176.000 -0.020 0.000 0.954 86 Q CA 0.643 56.442 55.803 -0.006 0.000 0.901 86 Q CB 0.616 29.330 28.738 -0.040 0.000 0.981 86 Q HN 0.456 nan 8.270 nan 0.000 0.483 87 L N 1.877 123.102 121.223 0.003 0.000 2.296 87 L HA 0.511 4.851 4.340 -0.000 0.000 0.286 87 L C -0.308 176.580 176.870 0.030 0.000 1.023 87 L CA -0.913 53.926 54.840 -0.003 0.000 0.812 87 L CB 0.971 43.046 42.059 0.026 0.000 1.223 87 L HN 0.139 nan 8.230 nan 0.000 0.421 88 I N -0.742 119.830 120.570 0.004 0.000 3.002 88 I HA 0.527 4.697 4.170 -0.000 0.000 0.310 88 I C -0.377 175.744 176.117 0.005 0.000 1.087 88 I CA -0.929 60.380 61.300 0.016 0.000 1.017 88 I CB 1.925 39.926 38.000 0.003 0.000 1.226 88 I HN 0.397 nan 8.210 nan 0.000 0.443 89 N N 2.374 121.083 118.700 0.015 0.000 2.420 89 N HA 0.208 4.948 4.740 -0.000 0.000 0.262 89 N C 0.792 176.301 175.510 -0.001 0.000 1.144 89 N CA 0.457 53.517 53.050 0.016 0.000 0.952 89 N CB 1.699 40.202 38.487 0.026 0.000 1.081 89 N HN 0.870 nan 8.380 nan 0.000 0.480 90 A N 3.852 126.665 122.820 -0.012 0.000 2.019 90 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 90 A C 1.939 179.518 177.584 -0.009 0.000 1.164 90 A CA 1.370 53.392 52.037 -0.024 0.000 0.644 90 A CB -0.390 18.585 19.000 -0.041 0.000 0.805 90 A HN 0.858 nan 8.150 nan 0.000 0.449 91 Q N -0.093 119.711 119.800 0.007 0.000 2.119 91 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 91 Q C 0.850 176.854 176.000 0.006 0.000 0.972 91 Q CA 1.840 57.650 55.803 0.012 0.000 0.847 91 Q CB -0.004 28.749 28.738 0.024 0.000 0.903 91 Q HN 0.854 nan 8.270 nan 0.000 0.433 92 N N -3.254 115.449 118.700 0.004 0.000 2.036 92 N HA 0.177 4.917 4.740 -0.000 0.000 0.228 92 N C 0.544 176.052 175.510 -0.003 0.000 1.368 92 N CA 0.410 53.461 53.050 0.001 0.000 0.846 92 N CB 0.711 39.202 38.487 0.005 0.000 1.145 92 N HN 0.210 nan 8.380 nan 0.000 0.502 93 G N 0.164 108.960 108.800 -0.005 0.000 2.162 93 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 93 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 93 G C -0.336 174.559 174.900 -0.007 0.000 0.976 93 G CA 0.273 45.368 45.100 -0.009 0.000 0.655 93 G HN 0.469 nan 8.290 nan 0.000 0.533 94 Q N 1.224 121.023 119.800 -0.001 0.000 2.364 94 Q HA 0.352 4.692 4.340 -0.000 0.000 0.267 94 Q C -1.895 174.109 176.000 0.007 0.000 0.999 94 Q CA -1.058 54.745 55.803 -0.000 0.000 0.886 94 Q CB 0.942 29.685 28.738 0.007 0.000 1.243 94 Q HN 0.344 nan 8.270 nan 0.000 0.415 95 P HA 0.139 nan 4.420 nan 0.000 0.275 95 P C -0.958 176.383 177.300 0.068 0.000 1.228 95 P CA 0.133 63.240 63.100 0.012 0.000 0.786 95 P CB 0.896 32.531 31.700 -0.108 0.000 0.927 96 L N 2.636 123.948 121.223 0.148 0.000 2.309 96 L HA 0.545 4.885 4.340 -0.000 0.000 0.261 96 L C -2.344 174.648 176.870 0.203 0.000 1.021 96 L CA -2.776 52.148 54.840 0.140 0.000 0.823 96 L CB 2.010 44.127 42.059 0.096 0.000 1.366 96 L HN 0.169 nan 8.230 nan 0.000 0.423 97 P HA 0.081 nan 4.420 nan 0.000 0.269 97 P C -0.747 176.525 177.300 -0.048 0.000 1.209 97 P CA -0.190 62.954 63.100 0.072 0.000 0.776 97 P CB 0.398 32.129 31.700 0.052 0.000 0.876 98 T N 1.780 116.205 114.554 -0.215 0.000 2.870 98 T HA 0.158 4.508 4.350 -0.000 0.000 0.300 98 T C 0.235 174.878 174.700 -0.096 0.000 0.989 98 T CA -0.141 61.812 62.100 -0.244 0.000 1.139 98 T CB 0.069 68.726 68.868 -0.353 0.000 0.920 98 T HN 0.032 nan 8.240 nan 0.000 0.537 99 V N 4.290 124.171 119.914 -0.055 0.000 2.498 99 V HA 0.140 4.260 4.120 -0.000 0.000 0.279 99 V C 0.882 176.957 176.094 -0.030 0.000 1.048 99 V CA -0.247 62.042 62.300 -0.018 0.000 0.967 99 V CB 1.432 33.266 31.823 0.017 0.000 0.988 99 V HN 0.892 nan 8.190 nan 0.000 0.473 100 D N 2.339 122.726 120.400 -0.021 0.000 2.277 100 D HA 0.095 4.735 4.640 -0.000 0.000 0.209 100 D C 0.213 176.479 176.300 -0.057 0.000 0.970 100 D CA 1.094 55.073 54.000 -0.036 0.000 0.874 100 D CB 0.894 41.691 40.800 -0.006 0.000 0.982 100 D HN 0.458 nan 8.370 nan 0.000 0.504 101 V N -0.180 119.715 119.914 -0.031 0.000 3.012 101 V HA 0.409 4.529 4.120 -0.000 0.000 0.307 101 V C -0.772 175.328 176.094 0.011 0.000 1.166 101 V CA -1.072 61.206 62.300 -0.037 0.000 0.974 101 V CB 2.962 34.749 31.823 -0.060 0.000 1.040 101 V HN -0.190 nan 8.190 nan 0.000 0.428 102 I N 2.769 123.371 120.570 0.054 0.000 2.404 102 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 102 I C -0.977 175.201 176.117 0.101 0.000 0.992 102 I CA -0.265 61.091 61.300 0.093 0.000 1.149 102 I CB 1.665 39.742 38.000 0.128 0.000 1.315 102 I HN 0.812 nan 8.210 nan 0.000 0.446 103 F N 8.955 128.856 119.950 -0.082 0.000 2.325 103 F HA 0.452 4.979 4.527 0.000 0.000 0.369 103 F C -2.258 173.455 175.800 -0.144 0.000 1.095 103 F CA -2.032 55.886 58.000 -0.136 0.000 1.082 103 F CB 1.554 40.425 39.000 -0.215 0.000 1.289 103 F HN 0.225 nan 8.300 nan 0.000 0.462 104 P HA 0.275 nan 4.420 nan 0.000 0.296 104 P C -0.468 176.850 177.300 0.031 0.000 1.306 104 P CA -0.300 62.824 63.100 0.040 0.000 0.818 104 P CB 2.463 34.134 31.700 -0.049 0.000 0.969 105 I N 3.632 124.156 120.570 -0.076 0.000 3.376 105 I HA 0.114 4.284 4.170 -0.000 0.000 0.326 105 I C -0.743 175.091 176.117 -0.471 0.000 1.538 105 I CA -0.491 60.674 61.300 -0.225 0.000 0.989 105 I CB 0.607 38.527 38.000 -0.134 0.000 1.413 105 I HN -0.043 nan 8.210 nan 0.000 0.547 106 V N 2.574 122.283 119.914 -0.341 0.000 2.339 106 V HA 0.258 4.378 4.120 -0.000 0.000 0.261 106 V C 0.254 176.197 176.094 -0.253 0.000 1.058 106 V CA -0.332 61.798 62.300 -0.283 0.000 0.897 106 V CB -0.180 31.529 31.823 -0.191 0.000 1.052 106 V HN 0.357 nan 8.190 nan 0.000 0.480 107 H N 2.563 121.637 119.070 0.007 0.000 2.544 107 H HA 0.776 5.332 4.556 -0.000 0.000 0.365 107 H C 0.908 176.245 175.328 0.016 0.000 1.268 107 H CA 0.643 56.700 56.048 0.016 0.000 1.400 107 H CB 1.052 30.832 29.762 0.030 0.000 1.538 107 H HN 0.915 nan 8.280 nan 0.000 0.597 108 G N -0.533 108.353 108.800 0.144 0.000 2.428 108 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.202 108 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.202 108 G C 0.569 175.502 174.900 0.055 0.000 1.247 108 G CA -0.038 45.112 45.100 0.083 0.000 1.020 108 G HN 0.580 nan 8.290 nan 0.000 0.529 109 T N 0.135 114.718 114.554 0.047 0.000 2.815 109 T HA 0.199 4.549 4.350 -0.000 0.000 0.244 109 T C 2.578 177.296 174.700 0.030 0.000 1.040 109 T CA 1.473 63.596 62.100 0.040 0.000 1.176 109 T CB -0.380 68.515 68.868 0.044 0.000 0.880 109 T HN 0.407 nan 8.240 nan 0.000 0.414 110 L N 0.765 122.007 121.223 0.032 0.000 2.131 110 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 110 L C 2.739 179.616 176.870 0.011 0.000 1.092 110 L CA 1.248 56.104 54.840 0.026 0.000 0.759 110 L CB -0.626 41.458 42.059 0.041 0.000 0.903 110 L HN 0.382 nan 8.230 nan 0.000 0.435 111 G N -1.342 107.462 108.800 0.006 0.000 2.551 111 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 111 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 111 G C 1.393 176.281 174.900 -0.019 0.000 1.137 111 G CA 0.117 45.205 45.100 -0.020 0.000 0.798 111 G HN 0.348 nan 8.290 nan 0.000 0.536 112 E N 0.032 120.235 120.200 0.005 0.000 2.539 112 E HA 0.000 4.350 4.350 -0.000 0.000 0.215 112 E C 0.700 177.303 176.600 0.005 0.000 0.965 112 E CA 0.089 56.496 56.400 0.012 0.000 1.019 112 E CB 0.494 30.220 29.700 0.043 0.000 1.059 112 E HN 0.447 nan 8.360 nan 0.000 0.496 113 D N -0.853 119.550 120.400 0.004 0.000 2.342 113 D HA 0.069 4.709 4.640 -0.000 0.000 0.221 113 D C 1.218 177.517 176.300 -0.002 0.000 1.101 113 D CA 0.624 54.627 54.000 0.004 0.000 0.837 113 D CB 0.452 41.260 40.800 0.013 0.000 0.938 113 D HN 0.205 nan 8.370 nan 0.000 0.508 114 G N -0.135 108.656 108.800 -0.015 0.000 2.217 114 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.246 114 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.246 114 G C 1.379 176.257 174.900 -0.037 0.000 0.990 114 G CA 0.428 45.514 45.100 -0.024 0.000 0.627 114 G HN 0.346 nan 8.290 nan 0.000 0.522 115 S N -0.005 115.679 115.700 -0.026 0.000 2.348 115 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 115 S C 2.237 176.809 174.600 -0.047 0.000 1.033 115 S CA 1.686 59.872 58.200 -0.024 0.000 1.010 115 S CB -0.262 62.936 63.200 -0.004 0.000 0.891 115 S HN 0.827 nan 8.310 nan 0.000 0.442 116 L N 1.875 123.067 121.223 -0.053 0.000 2.046 116 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 116 L C 2.104 178.858 176.870 -0.192 0.000 1.077 116 L CA 1.811 56.610 54.840 -0.067 0.000 0.747 116 L CB -0.868 41.162 42.059 -0.049 0.000 0.896 116 L HN 0.120 nan 8.230 nan 0.000 0.432 117 Q N 0.059 119.695 119.800 -0.273 0.000 2.096 117 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 117 Q C 2.221 178.085 176.000 -0.227 0.000 0.982 117 Q CA 1.817 57.341 55.803 -0.465 0.000 0.850 117 Q CB -1.165 27.401 28.738 -0.286 0.000 0.901 117 Q HN 0.622 nan 8.270 nan 0.000 0.422 118 G N 0.258 108.997 108.800 -0.103 0.000 2.446 118 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 118 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 118 G C 1.421 176.289 174.900 -0.054 0.000 1.168 118 G CA 0.996 46.070 45.100 -0.044 0.000 0.771 118 G HN 0.323 nan 8.290 nan 0.000 0.551 119 M N -0.062 119.489 119.600 -0.081 0.000 2.117 119 M HA 0.034 4.514 4.480 -0.000 0.000 0.262 119 M C 2.469 178.715 176.300 -0.090 0.000 1.065 119 M CA 1.268 56.514 55.300 -0.090 0.000 1.114 119 M CB -0.161 32.376 32.600 -0.106 0.000 1.361 119 M HN 0.220 nan 8.290 nan 0.000 0.408 120 L N -1.002 120.152 121.223 -0.116 0.000 2.141 120 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 120 L C 2.654 179.561 176.870 0.062 0.000 1.094 120 L CA 1.013 55.816 54.840 -0.063 0.000 0.763 120 L CB -0.761 41.175 42.059 -0.206 0.000 0.908 120 L HN 0.334 nan 8.230 nan 0.000 0.437 121 R N 0.103 120.653 120.500 0.084 0.000 2.075 121 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 121 R C 2.196 178.528 176.300 0.053 0.000 1.126 121 R CA 1.266 57.454 56.100 0.146 0.000 0.963 121 R CB -0.104 30.283 30.300 0.144 0.000 0.858 121 R HN 0.185 nan 8.270 nan 0.000 0.435 122 V N 0.599 120.515 119.914 0.004 0.000 2.626 122 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 122 V C 1.992 178.052 176.094 -0.056 0.000 1.067 122 V CA 1.734 64.018 62.300 -0.028 0.000 1.081 122 V CB -0.351 31.447 31.823 -0.043 0.000 0.686 122 V HN 0.398 nan 8.190 nan 0.000 0.468 123 A N -0.540 122.249 122.820 -0.052 0.000 2.307 123 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 123 A C 0.882 178.426 177.584 -0.067 0.000 1.228 123 A CA 0.376 52.369 52.037 -0.074 0.000 0.857 123 A CB -0.764 18.191 19.000 -0.076 0.000 0.897 123 A HN 0.671 nan 8.150 nan 0.000 0.495 124 N N -1.420 117.264 118.700 -0.027 0.000 2.721 124 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 124 N C -0.878 174.680 175.510 0.080 0.000 1.072 124 N CA 0.491 53.563 53.050 0.037 0.000 0.710 124 N CB -1.362 37.033 38.487 -0.153 0.000 0.993 124 N HN 0.516 nan 8.380 nan 0.000 0.547 125 L N 0.386 121.663 121.223 0.090 0.000 2.264 125 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 125 L C -1.902 175.029 176.870 0.101 0.000 1.044 125 L CA -1.858 53.015 54.840 0.055 0.000 0.807 125 L CB 0.996 43.099 42.059 0.073 0.000 1.192 125 L HN -0.160 nan 8.230 nan 0.000 0.425 126 P HA 0.079 nan 4.420 nan 0.000 0.267 126 P C -1.130 176.189 177.300 0.032 0.000 1.200 126 P CA 0.198 63.166 63.100 -0.220 0.000 0.772 126 P CB 0.323 31.765 31.700 -0.431 0.000 0.855 127 F N -0.985 118.918 119.950 -0.078 0.000 2.641 127 F HA 0.524 5.051 4.527 -0.000 0.000 0.308 127 F C -1.206 174.501 175.800 -0.155 0.000 1.105 127 F CA -1.654 56.284 58.000 -0.103 0.000 0.964 127 F CB 0.419 39.380 39.000 -0.065 0.000 1.294 127 F HN -0.069 nan 8.300 nan 0.000 0.442 128 V N 3.279 123.147 119.914 -0.076 0.000 2.585 128 V HA 0.559 4.679 4.120 -0.000 0.000 0.296 128 V C 0.809 176.841 176.094 -0.103 0.000 1.035 128 V CA 1.246 63.373 62.300 -0.290 0.000 1.084 128 V CB 0.073 31.416 31.823 -0.799 0.000 0.953 128 V HN 1.546 nan 8.190 nan 0.000 0.483 129 G N 4.375 113.101 108.800 -0.124 0.000 2.526 129 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.250 129 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.250 129 G C -0.239 174.688 174.900 0.045 0.000 1.289 129 G CA -0.370 44.707 45.100 -0.039 0.000 0.947 129 G HN 0.821 nan 8.290 nan 0.000 0.517 130 S N 0.568 116.298 115.700 0.049 0.000 2.572 130 S HA 0.415 4.885 4.470 -0.000 0.000 0.279 130 S C 0.641 175.347 174.600 0.176 0.000 1.341 130 S CA -0.017 58.207 58.200 0.040 0.000 1.043 130 S CB 1.239 64.425 63.200 -0.023 0.000 0.887 130 S HN 0.680 nan 8.310 nan 0.000 0.516 131 D N 0.580 121.061 120.400 0.136 0.000 2.425 131 D HA 0.163 4.803 4.640 -0.000 0.000 0.274 131 D C 1.592 177.969 176.300 0.129 0.000 1.242 131 D CA -0.386 53.756 54.000 0.236 0.000 1.060 131 D CB 0.760 41.637 40.800 0.128 0.000 1.112 131 D HN 0.205 nan 8.370 nan 0.000 0.561 132 V N 0.405 120.387 119.914 0.113 0.000 2.231 132 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 132 V C 2.388 178.497 176.094 0.025 0.000 1.054 132 V CA 1.631 63.960 62.300 0.048 0.000 1.015 132 V CB -0.572 31.277 31.823 0.042 0.000 0.638 132 V HN 0.459 nan 8.190 nan 0.000 0.444 133 L N -0.006 121.230 121.223 0.022 0.000 2.005 133 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 133 L C 2.629 179.496 176.870 -0.004 0.000 1.072 133 L CA 2.456 57.301 54.840 0.008 0.000 0.744 133 L CB -0.991 41.071 42.059 0.005 0.000 0.895 133 L HN 0.328 nan 8.230 nan 0.000 0.433 134 S N -1.150 114.542 115.700 -0.014 0.000 2.370 134 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 134 S C 2.091 176.674 174.600 -0.028 0.000 1.033 134 S CA 1.712 59.890 58.200 -0.037 0.000 1.011 134 S CB -0.432 62.726 63.200 -0.069 0.000 0.852 134 S HN 0.674 nan 8.310 nan 0.000 0.457 135 S N 1.458 117.152 115.700 -0.010 0.000 2.359 135 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 135 S C 2.241 176.837 174.600 -0.006 0.000 1.035 135 S CA 1.210 59.406 58.200 -0.006 0.000 1.018 135 S CB -0.788 62.412 63.200 0.000 0.000 0.876 135 S HN 0.724 nan 8.310 nan 0.000 0.448 136 A N 1.469 124.288 122.820 -0.002 0.000 1.898 136 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 136 A C 2.350 179.933 177.584 -0.002 0.000 1.181 136 A CA 1.661 53.699 52.037 0.001 0.000 0.620 136 A CB -1.044 17.960 19.000 0.007 0.000 0.819 136 A HN 0.515 nan 8.150 nan 0.000 0.442 137 A N -1.059 121.757 122.820 -0.007 0.000 1.898 137 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 137 A C 2.236 179.809 177.584 -0.020 0.000 1.181 137 A CA 1.600 53.631 52.037 -0.010 0.000 0.620 137 A CB -1.179 17.814 19.000 -0.012 0.000 0.819 137 A HN 0.599 nan 8.150 nan 0.000 0.442 138 C N -1.545 117.740 119.300 -0.025 0.000 2.432 138 C HA -0.010 4.450 4.460 -0.000 0.000 0.280 138 C C 2.626 177.600 174.990 -0.028 0.000 1.353 138 C CA 1.414 60.414 59.018 -0.030 0.000 1.766 138 C CB -1.081 26.642 27.740 -0.029 0.000 1.924 138 C HN 0.715 nan 8.230 nan 0.000 0.509 139 M N 0.865 120.454 119.600 -0.018 0.000 2.388 139 M HA 0.110 4.590 4.480 -0.000 0.000 0.265 139 M C 0.517 176.805 176.300 -0.020 0.000 1.088 139 M CA 1.316 56.607 55.300 -0.015 0.000 1.134 139 M CB -0.298 32.300 32.600 -0.004 0.000 1.384 139 M HN 0.123 nan 8.290 nan 0.000 0.447 140 D N 0.812 121.201 120.400 -0.017 0.000 2.441 140 D HA 0.094 4.734 4.640 -0.000 0.000 0.221 140 D C 0.396 176.672 176.300 -0.041 0.000 1.156 140 D CA 0.135 54.125 54.000 -0.017 0.000 0.896 140 D CB 0.567 41.369 40.800 0.003 0.000 1.028 140 D HN 0.295 nan 8.370 nan 0.000 0.509 141 K N 2.349 122.711 120.400 -0.064 0.000 2.152 141 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 141 K C 1.254 177.760 176.600 -0.157 0.000 1.048 141 K CA 1.243 57.462 56.287 -0.114 0.000 0.933 141 K CB 0.164 32.585 32.500 -0.131 0.000 0.721 141 K HN 0.418 nan 8.250 nan 0.000 0.447 142 D N 0.688 121.032 120.400 -0.093 0.000 2.087 142 D HA -0.161 4.479 4.640 -0.000 0.000 0.192 142 D C 1.767 178.064 176.300 -0.005 0.000 0.993 142 D CA 1.333 55.309 54.000 -0.040 0.000 0.828 142 D CB 0.032 40.868 40.800 0.061 0.000 0.968 142 D HN -0.106 nan 8.370 nan 0.000 0.448 143 V N 0.851 120.770 119.914 0.008 0.000 2.287 143 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 143 V C 2.647 178.739 176.094 -0.003 0.000 1.053 143 V CA 1.901 64.213 62.300 0.020 0.000 1.027 143 V CB -1.130 30.703 31.823 0.017 0.000 0.646 143 V HN 0.409 nan 8.190 nan 0.000 0.447 144 A N -0.289 122.509 122.820 -0.037 0.000 1.883 144 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 144 A C 2.298 179.849 177.584 -0.055 0.000 1.186 144 A CA 2.276 54.285 52.037 -0.047 0.000 0.624 144 A CB -0.492 18.469 19.000 -0.065 0.000 0.822 144 A HN 0.547 nan 8.150 nan 0.000 0.444 145 K N -0.745 119.583 120.400 -0.119 0.000 2.057 145 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 145 K C 2.338 178.953 176.600 0.024 0.000 1.049 145 K CA 1.435 57.629 56.287 -0.155 0.000 0.931 145 K CB -0.174 31.986 32.500 -0.566 0.000 0.714 145 K HN 0.396 nan 8.250 nan 0.000 0.440 146 R N 0.501 121.054 120.500 0.089 0.000 2.081 146 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 146 R C 2.270 178.619 176.300 0.082 0.000 1.131 146 R CA 1.200 57.387 56.100 0.145 0.000 0.960 146 R CB -0.324 30.063 30.300 0.145 0.000 0.856 146 R HN 0.173 nan 8.270 nan 0.000 0.436 147 L N 0.346 121.596 121.223 0.046 0.000 2.109 147 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 147 L C 2.280 179.168 176.870 0.030 0.000 1.086 147 L CA 0.834 55.693 54.840 0.032 0.000 0.760 147 L CB -0.270 41.799 42.059 0.017 0.000 0.910 147 L HN 0.157 nan 8.230 nan 0.000 0.437 148 L N -0.459 120.779 121.223 0.024 0.000 2.056 148 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 148 L C 2.814 179.709 176.870 0.041 0.000 1.078 148 L CA 1.223 56.077 54.840 0.023 0.000 0.749 148 L CB -0.497 41.565 42.059 0.005 0.000 0.901 148 L HN 0.238 nan 8.230 nan 0.000 0.433 149 R N 0.293 120.832 120.500 0.065 0.000 2.081 149 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 149 R C 2.116 178.452 176.300 0.060 0.000 1.131 149 R CA 1.988 58.137 56.100 0.081 0.000 0.960 149 R CB -0.407 29.972 30.300 0.132 0.000 0.856 149 R HN 0.380 nan 8.270 nan 0.000 0.436 150 D N -0.085 120.348 120.400 0.056 0.000 2.264 150 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 150 D C 1.110 177.431 176.300 0.035 0.000 0.966 150 D CA 1.167 55.193 54.000 0.043 0.000 0.864 150 D CB 0.153 40.978 40.800 0.041 0.000 0.933 150 D HN 0.428 nan 8.370 nan 0.000 0.499 151 A N -0.196 122.644 122.820 0.034 0.000 2.238 151 A HA 0.354 4.674 4.320 -0.000 0.000 0.208 151 A C 1.746 179.347 177.584 0.029 0.000 1.177 151 A CA 1.037 53.091 52.037 0.029 0.000 0.804 151 A CB -0.344 18.672 19.000 0.028 0.000 0.823 151 A HN 0.392 nan 8.150 nan 0.000 0.482 152 G N -1.063 107.757 108.800 0.032 0.000 2.153 152 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 152 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 152 G C 0.065 174.983 174.900 0.031 0.000 0.994 152 G CA 0.485 45.604 45.100 0.031 0.000 0.698 152 G HN 0.468 nan 8.290 nan 0.000 0.521 153 L N -0.243 120.999 121.223 0.032 0.000 2.421 153 L HA 0.387 4.727 4.340 -0.000 0.000 0.263 153 L C 0.780 177.671 176.870 0.035 0.000 1.122 153 L CA -0.907 53.950 54.840 0.028 0.000 0.804 153 L CB 0.725 42.798 42.059 0.023 0.000 1.150 153 L HN 0.165 nan 8.230 nan 0.000 0.457 154 N N 1.232 119.952 118.700 0.033 0.000 2.514 154 N HA 0.508 5.248 4.740 -0.000 0.000 0.277 154 N C -0.991 174.546 175.510 0.045 0.000 1.126 154 N CA -0.364 52.712 53.050 0.044 0.000 0.978 154 N CB 1.262 39.775 38.487 0.043 0.000 1.106 154 N HN 0.273 nan 8.380 nan 0.000 0.461 155 I N 1.090 121.699 120.570 0.065 0.000 2.894 155 I HA 0.368 4.538 4.170 -0.000 0.000 0.302 155 I C -0.707 175.470 176.117 0.100 0.000 1.188 155 I CA -0.773 60.563 61.300 0.061 0.000 1.014 155 I CB 1.918 39.949 38.000 0.052 0.000 1.242 155 I HN 0.578 nan 8.210 nan 0.000 0.430 156 A N 6.601 129.480 122.820 0.099 0.000 2.524 156 A HA 0.476 4.796 4.320 -0.000 0.000 0.250 156 A C -2.390 175.315 177.584 0.202 0.000 1.078 156 A CA -0.675 51.435 52.037 0.122 0.000 0.761 156 A CB -0.968 18.093 19.000 0.102 0.000 1.012 156 A HN 0.417 nan 8.150 nan 0.000 0.500 157 P HA 0.381 nan 4.420 nan 0.000 0.266 157 P C -0.527 176.952 177.300 0.298 0.000 1.195 157 P CA 0.490 63.722 63.100 0.220 0.000 0.768 157 P CB 0.175 31.931 31.700 0.094 0.000 0.838 158 F N 1.342 121.294 119.950 0.004 0.000 2.779 158 F HA 0.770 5.297 4.527 -0.000 0.000 0.316 158 F C -1.576 174.201 175.800 -0.039 0.000 1.164 158 F CA -1.481 56.515 58.000 -0.006 0.000 0.924 158 F CB 0.799 39.800 39.000 0.002 0.000 1.348 158 F HN 0.236 nan 8.300 nan 0.000 0.467 159 I N -1.051 119.455 120.570 -0.106 0.000 3.042 159 I HA 0.859 5.029 4.170 -0.000 0.000 0.310 159 I C -1.176 174.920 176.117 -0.035 0.000 1.117 159 I CA -0.746 60.367 61.300 -0.312 0.000 1.003 159 I CB 2.299 40.047 38.000 -0.420 0.000 1.228 159 I HN 0.662 nan 8.210 nan 0.000 0.443 160 T N 4.528 119.025 114.554 -0.094 0.000 2.809 160 T HA 0.638 4.988 4.350 -0.000 0.000 0.284 160 T C -0.456 174.230 174.700 -0.025 0.000 0.992 160 T CA -0.353 61.775 62.100 0.046 0.000 0.957 160 T CB 0.824 69.786 68.868 0.155 0.000 0.942 160 T HN 0.465 nan 8.240 nan 0.000 0.439 161 L N 3.654 124.892 121.223 0.025 0.000 2.325 161 L HA 0.649 4.989 4.340 -0.000 0.000 0.279 161 L C 1.061 178.119 176.870 0.313 0.000 1.054 161 L CA -0.780 54.153 54.840 0.156 0.000 0.804 161 L CB 1.388 43.587 42.059 0.233 0.000 1.200 161 L HN 0.691 nan 8.230 nan 0.000 0.436 162 T N -1.780 112.983 114.554 0.349 0.000 2.940 162 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 162 T C 1.055 175.897 174.700 0.237 0.000 1.045 162 T CA -0.927 61.379 62.100 0.344 0.000 1.018 162 T CB 1.820 70.808 68.868 0.201 0.000 1.151 162 T HN 0.427 nan 8.240 nan 0.000 0.529 163 R N 0.410 120.966 120.500 0.092 0.000 2.081 163 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 163 R C 2.657 178.913 176.300 -0.072 0.000 1.131 163 R CA 2.102 58.094 56.100 -0.180 0.000 0.960 163 R CB -1.387 28.845 30.300 -0.113 0.000 0.856 163 R HN 0.960 nan 8.270 nan 0.000 0.436 164 T N -1.273 113.292 114.554 0.017 0.000 2.995 164 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 164 T C 1.301 176.046 174.700 0.074 0.000 1.091 164 T CA 1.346 63.468 62.100 0.037 0.000 1.128 164 T CB -0.314 68.581 68.868 0.045 0.000 0.891 164 T HN 0.567 nan 8.240 nan 0.000 0.492 165 N N -0.089 118.686 118.700 0.125 0.000 2.184 165 N HA 0.097 4.837 4.740 -0.000 0.000 0.206 165 N C 2.067 177.739 175.510 0.271 0.000 1.151 165 N CA -0.660 52.511 53.050 0.201 0.000 0.878 165 N CB -0.123 38.539 38.487 0.293 0.000 1.014 165 N HN 0.123 nan 8.380 nan 0.000 0.512 166 R N 0.837 121.434 120.500 0.162 0.000 2.139 166 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 166 R C 0.430 176.769 176.300 0.066 0.000 1.145 166 R CA 1.703 57.867 56.100 0.107 0.000 0.976 166 R CB -0.269 29.925 30.300 -0.177 0.000 0.866 166 R HN 0.515 nan 8.270 nan 0.000 0.449 167 H N -1.347 117.825 119.070 0.169 0.000 2.648 167 H HA 0.277 4.833 4.556 -0.000 0.000 0.265 167 H C 1.753 177.142 175.328 0.102 0.000 0.961 167 H CA 0.412 56.547 56.048 0.146 0.000 1.185 167 H CB 0.600 30.409 29.762 0.079 0.000 1.449 167 H HN 0.339 nan 8.280 nan 0.000 0.523 168 A N 0.974 123.874 122.820 0.134 0.000 1.896 168 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 168 A C 0.454 177.950 177.584 -0.146 0.000 1.206 168 A CA 1.242 53.214 52.037 -0.107 0.000 0.647 168 A CB -0.858 17.938 19.000 -0.340 0.000 0.828 168 A HN 0.261 nan 8.150 nan 0.000 0.455 169 F N 1.430 121.460 119.950 0.133 0.000 2.439 169 F HA 0.326 4.853 4.527 -0.000 0.000 0.356 169 F C 1.163 177.073 175.800 0.183 0.000 1.161 169 F CA 0.148 58.227 58.000 0.131 0.000 1.151 169 F CB 0.454 39.540 39.000 0.144 0.000 1.222 169 F HN 0.208 nan 8.300 nan 0.000 0.558 170 S N 3.259 119.101 115.700 0.236 0.000 2.632 170 S HA 0.214 4.684 4.470 -0.000 0.000 0.271 170 S C 0.890 175.572 174.600 0.137 0.000 1.260 170 S CA -0.716 57.622 58.200 0.231 0.000 1.010 170 S CB 0.738 64.027 63.200 0.148 0.000 0.965 170 S HN 0.589 nan 8.310 nan 0.000 0.534 171 F N 1.993 121.929 119.950 -0.024 0.000 2.171 171 F HA 0.047 4.574 4.527 0.000 0.000 0.300 171 F C 2.281 177.966 175.800 -0.192 0.000 1.090 171 F CA 1.527 59.349 58.000 -0.296 0.000 1.293 171 F CB -0.887 37.998 39.000 -0.191 0.000 1.013 171 F HN 0.748 nan 8.300 nan 0.000 0.486 172 A N -0.159 122.550 122.820 -0.186 0.000 1.930 172 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 172 A C 2.106 179.553 177.584 -0.228 0.000 1.175 172 A CA 1.687 53.574 52.037 -0.250 0.000 0.627 172 A CB -0.890 18.085 19.000 -0.042 0.000 0.815 172 A HN 0.503 nan 8.150 nan 0.000 0.443 173 E N -0.464 119.662 120.200 -0.122 0.000 2.077 173 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 173 E C 1.850 178.406 176.600 -0.073 0.000 0.989 173 E CA 1.377 57.742 56.400 -0.059 0.000 0.800 173 E CB -0.118 29.594 29.700 0.020 0.000 0.746 173 E HN 0.298 nan 8.360 nan 0.000 0.452 174 V N 0.743 120.573 119.914 -0.140 0.000 2.379 174 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 174 V C 2.333 178.266 176.094 -0.268 0.000 1.044 174 V CA 2.025 64.225 62.300 -0.166 0.000 1.036 174 V CB -0.477 31.198 31.823 -0.246 0.000 0.664 174 V HN 0.369 nan 8.190 nan 0.000 0.453 175 E N 1.024 120.936 120.200 -0.481 0.000 2.077 175 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 175 E C 2.314 178.765 176.600 -0.248 0.000 0.989 175 E CA 1.756 57.876 56.400 -0.467 0.000 0.800 175 E CB -0.138 29.117 29.700 -0.741 0.000 0.746 175 E HN 0.731 nan 8.360 nan 0.000 0.452 176 S N 0.242 115.822 115.700 -0.200 0.000 2.382 176 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 176 S C 2.070 176.621 174.600 -0.081 0.000 1.027 176 S CA 0.824 58.955 58.200 -0.115 0.000 0.991 176 S CB -0.316 62.832 63.200 -0.086 0.000 0.823 176 S HN 0.236 nan 8.310 nan 0.000 0.469 177 R N 0.524 120.978 120.500 -0.077 0.000 2.062 177 R HA 0.234 4.574 4.340 -0.000 0.000 0.229 177 R C 2.069 178.340 176.300 -0.047 0.000 1.128 177 R CA 1.476 57.547 56.100 -0.048 0.000 0.960 177 R CB -0.300 29.983 30.300 -0.029 0.000 0.855 177 R HN 0.423 nan 8.270 nan 0.000 0.432 178 L N -0.983 120.202 121.223 -0.062 0.000 2.638 178 L HA 0.270 4.610 4.340 -0.000 0.000 0.232 178 L C 0.880 177.731 176.870 -0.031 0.000 1.099 178 L CA 0.164 54.986 54.840 -0.031 0.000 0.883 178 L CB 0.414 42.465 42.059 -0.013 0.000 1.136 178 L HN 0.391 nan 8.230 nan 0.000 0.492 179 G N 1.106 109.865 108.800 -0.067 0.000 2.725 179 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 179 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 179 G C -0.956 173.910 174.900 -0.057 0.000 1.357 179 G CA -0.644 44.421 45.100 -0.058 0.000 0.866 179 G HN 0.034 nan 8.290 nan 0.000 0.548 180 L N 0.926 122.133 121.223 -0.026 0.000 2.350 180 L HA 0.618 4.958 4.340 -0.000 0.000 0.260 180 L C -1.557 175.324 176.870 0.018 0.000 1.015 180 L CA -1.936 52.907 54.840 0.006 0.000 0.821 180 L CB 2.215 44.290 42.059 0.026 0.000 1.370 180 L HN 0.693 nan 8.230 nan 0.000 0.416 181 P HA 0.269 nan 4.420 nan 0.000 0.272 181 P C -1.199 176.121 177.300 0.034 0.000 1.240 181 P CA -0.267 62.833 63.100 -0.001 0.000 0.791 181 P CB 0.883 32.539 31.700 -0.073 0.000 0.978 182 L N 0.362 121.595 121.223 0.018 0.000 2.334 182 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 182 L C 0.017 176.882 176.870 -0.009 0.000 1.018 182 L CA -0.893 54.009 54.840 0.103 0.000 0.811 182 L CB 0.863 43.010 42.059 0.147 0.000 1.271 182 L HN 0.260 nan 8.230 nan 0.000 0.443 183 F N 0.568 120.561 119.950 0.071 0.000 2.469 183 F HA 0.537 5.064 4.527 -0.000 0.000 0.332 183 F C -0.170 175.669 175.800 0.065 0.000 1.103 183 F CA -0.818 57.218 58.000 0.058 0.000 0.979 183 F CB 2.065 41.087 39.000 0.036 0.000 1.137 183 F HN -0.053 nan 8.300 nan 0.000 0.463 184 V N 4.012 124.028 119.914 0.169 0.000 2.444 184 V HA 0.473 4.593 4.120 -0.000 0.000 0.294 184 V C -0.763 175.357 176.094 0.043 0.000 1.022 184 V CA -0.946 61.407 62.300 0.088 0.000 0.850 184 V CB 1.635 33.479 31.823 0.035 0.000 0.992 184 V HN 0.719 nan 8.190 nan 0.000 0.426 185 K N 4.932 125.334 120.400 0.004 0.000 2.469 185 K HA 0.670 4.990 4.320 -0.000 0.000 0.254 185 K C -3.205 173.338 176.600 -0.095 0.000 0.939 185 K CA -2.190 54.074 56.287 -0.040 0.000 0.812 185 K CB 2.378 34.866 32.500 -0.020 0.000 1.301 185 K HN 0.251 nan 8.250 nan 0.000 0.433 186 P HA -0.067 nan 4.420 nan 0.000 0.266 186 P C 0.202 177.451 177.300 -0.085 0.000 1.195 186 P CA 0.040 63.075 63.100 -0.109 0.000 0.768 186 P CB 0.838 32.506 31.700 -0.054 0.000 0.838 187 A N 3.649 126.422 122.820 -0.078 0.000 1.877 187 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 187 A C 0.529 178.089 177.584 -0.040 0.000 1.186 187 A CA 1.498 53.505 52.037 -0.051 0.000 0.620 187 A CB -1.047 17.941 19.000 -0.021 0.000 0.822 187 A HN 0.690 nan 8.150 nan 0.000 0.443 188 N N -0.526 118.159 118.700 -0.025 0.000 2.483 188 N HA 0.476 5.216 4.740 -0.000 0.000 0.267 188 N C -0.470 175.031 175.510 -0.014 0.000 0.998 188 N CA -0.416 52.626 53.050 -0.014 0.000 0.918 188 N CB 1.698 40.189 38.487 0.007 0.000 1.215 188 N HN 0.434 nan 8.380 nan 0.000 0.500 189 Q N 0.892 120.672 119.800 -0.032 0.000 2.880 189 Q HA 0.666 5.006 4.340 -0.000 0.000 0.213 189 Q C 0.402 176.378 176.000 -0.039 0.000 1.071 189 Q CA -0.665 55.124 55.803 -0.024 0.000 0.410 189 Q CB 0.058 28.787 28.738 -0.015 0.000 4.879 189 Q HN 0.425 nan 8.270 nan 0.000 0.281 190 G N -1.244 107.529 108.800 -0.044 0.000 3.003 190 G HA2 0.476 4.436 3.960 -0.000 0.000 0.243 190 G HA3 0.476 4.436 3.960 -0.000 0.000 0.243 190 G C -1.106 173.752 174.900 -0.069 0.000 1.176 190 G CA -0.301 44.767 45.100 -0.055 0.000 0.812 190 G HN 0.676 nan 8.290 nan 0.000 0.584 191 S N -0.994 114.671 115.700 -0.059 0.000 3.812 191 S HA -0.198 4.272 4.470 -0.000 0.000 0.341 191 S C 1.295 175.848 174.600 -0.078 0.000 1.057 191 S CA 1.237 59.402 58.200 -0.058 0.000 1.015 191 S CB -1.771 61.400 63.200 -0.047 0.000 0.893 191 S HN 1.895 nan 8.310 nan 0.000 0.476 192 S N -1.896 113.763 115.700 -0.069 0.000 2.807 192 S HA -0.263 4.207 4.470 -0.000 0.000 0.294 192 S C 0.617 175.139 174.600 -0.129 0.000 1.329 192 S CA 1.368 59.530 58.200 -0.064 0.000 1.234 192 S CB -0.638 62.545 63.200 -0.028 0.000 1.495 192 S HN 0.902 nan 8.310 nan 0.000 0.752 193 V N 1.031 120.818 119.914 -0.210 0.000 2.470 193 V HA 0.452 4.572 4.120 -0.000 0.000 0.276 193 V C 1.448 177.163 176.094 -0.632 0.000 1.040 193 V CA 1.221 63.291 62.300 -0.383 0.000 1.008 193 V CB 0.358 31.943 31.823 -0.396 0.000 0.990 193 V HN 0.893 nan 8.190 nan 0.000 0.477 194 G N 4.393 112.853 108.800 -0.567 0.000 2.162 194 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 194 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 194 G C 0.100 174.906 174.900 -0.157 0.000 0.976 194 G CA 0.117 44.987 45.100 -0.383 0.000 0.655 194 G HN 0.782 nan 8.290 nan 0.000 0.533 195 V N 0.964 120.808 119.914 -0.117 0.000 2.583 195 V HA 0.633 4.753 4.120 -0.000 0.000 0.287 195 V C 0.549 176.650 176.094 0.011 0.000 1.051 195 V CA 0.295 62.586 62.300 -0.015 0.000 1.010 195 V CB 1.651 33.495 31.823 0.035 0.000 0.988 195 V HN 0.372 nan 8.190 nan 0.000 0.478 196 S N 3.840 119.555 115.700 0.024 0.000 2.571 196 S HA 0.429 4.899 4.470 -0.000 0.000 0.284 196 S C -0.580 173.949 174.600 -0.118 0.000 1.128 196 S CA -0.823 57.362 58.200 -0.024 0.000 0.970 196 S CB 1.602 64.786 63.200 -0.027 0.000 1.039 196 S HN 0.738 nan 8.310 nan 0.000 0.485 197 K N 2.540 122.773 120.400 -0.278 0.000 2.258 197 K HA 0.557 4.877 4.320 -0.000 0.000 0.284 197 K C -1.273 175.141 176.600 -0.310 0.000 1.051 197 K CA -0.326 55.570 56.287 -0.651 0.000 0.923 197 K CB 0.596 32.665 32.500 -0.719 0.000 1.046 197 K HN 0.396 nan 8.250 nan 0.000 0.474 198 V N 3.825 123.595 119.914 -0.239 0.000 2.487 198 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 198 V C 0.296 176.387 176.094 -0.007 0.000 1.028 198 V CA -0.429 61.846 62.300 -0.042 0.000 0.860 198 V CB 1.383 33.280 31.823 0.124 0.000 0.991 198 V HN 0.991 nan 8.190 nan 0.000 0.427 199 A N 4.640 127.463 122.820 0.006 0.000 2.343 199 A HA 0.460 4.780 4.320 -0.000 0.000 0.223 199 A C 0.488 178.128 177.584 0.093 0.000 1.214 199 A CA 0.579 52.638 52.037 0.037 0.000 0.900 199 A CB -0.180 18.819 19.000 -0.002 0.000 0.942 199 A HN 1.025 nan 8.150 nan 0.000 0.507 200 N N -2.939 115.778 118.700 0.029 0.000 3.185 200 N HA 0.092 4.832 4.740 -0.000 0.000 0.238 200 N C 0.146 175.177 175.510 -0.798 0.000 1.451 200 N CA -0.297 52.638 53.050 -0.192 0.000 0.888 200 N CB 0.281 38.694 38.487 -0.124 0.000 1.413 200 N HN -0.234 nan 8.380 nan 0.000 0.511 201 E N 0.144 119.531 120.200 -1.356 0.000 2.086 201 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 201 E C 1.602 177.941 176.600 -0.435 0.000 1.012 201 E CA 2.151 57.800 56.400 -1.253 0.000 0.812 201 E CB -0.520 28.807 29.700 -0.622 0.000 0.743 201 E HN 0.666 nan 8.360 nan 0.000 0.453 202 A N 0.709 123.372 122.820 -0.260 0.000 1.898 202 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 202 A C 2.152 179.689 177.584 -0.078 0.000 1.181 202 A CA 1.622 53.590 52.037 -0.115 0.000 0.620 202 A CB -0.505 18.448 19.000 -0.078 0.000 0.819 202 A HN 0.299 nan 8.150 nan 0.000 0.442 203 Q N -2.077 117.670 119.800 -0.089 0.000 2.119 203 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 203 Q C 1.993 178.000 176.000 0.012 0.000 0.972 203 Q CA 1.670 57.452 55.803 -0.036 0.000 0.847 203 Q CB -0.339 28.379 28.738 -0.033 0.000 0.903 203 Q HN 0.828 nan 8.270 nan 0.000 0.433 204 Y N 1.540 121.768 120.300 -0.120 0.000 2.114 204 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 204 Y C 2.151 178.067 175.900 0.027 0.000 1.143 204 Y CA 1.920 60.014 58.100 -0.010 0.000 1.135 204 Y CB -0.056 38.441 38.460 0.062 0.000 0.980 204 Y HN 0.029 nan 8.280 nan 0.000 0.499 205 Q N -0.560 119.234 119.800 -0.011 0.000 2.167 205 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 205 Q C 2.265 178.237 176.000 -0.048 0.000 0.970 205 Q CA 1.528 57.300 55.803 -0.051 0.000 0.855 205 Q CB -0.089 28.691 28.738 0.070 0.000 0.911 205 Q HN 0.422 nan 8.270 nan 0.000 0.438 206 Q N -0.301 119.481 119.800 -0.029 0.000 2.079 206 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 206 Q C 1.831 177.818 176.000 -0.023 0.000 0.974 206 Q CA 1.673 57.468 55.803 -0.013 0.000 0.840 206 Q CB -0.331 28.403 28.738 -0.006 0.000 0.898 206 Q HN 0.432 nan 8.270 nan 0.000 0.430 207 A N -0.830 121.958 122.820 -0.055 0.000 1.898 207 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 207 A C 2.254 179.790 177.584 -0.081 0.000 1.181 207 A CA 1.483 53.488 52.037 -0.052 0.000 0.620 207 A CB -0.736 18.236 19.000 -0.047 0.000 0.819 207 A HN 0.242 nan 8.150 nan 0.000 0.442 208 V N -0.159 119.650 119.914 -0.176 0.000 2.343 208 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 208 V C 3.052 179.193 176.094 0.077 0.000 1.051 208 V CA 1.944 64.161 62.300 -0.138 0.000 1.036 208 V CB -1.106 30.535 31.823 -0.302 0.000 0.654 208 V HN 0.608 nan 8.190 nan 0.000 0.451 209 A N -0.383 122.478 122.820 0.069 0.000 1.930 209 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 209 A C 2.135 179.801 177.584 0.137 0.000 1.175 209 A CA 1.978 54.095 52.037 0.134 0.000 0.627 209 A CB -0.508 18.537 19.000 0.074 0.000 0.815 209 A HN 0.456 nan 8.150 nan 0.000 0.443 210 L N -0.220 121.061 121.223 0.096 0.000 2.027 210 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 210 L C 2.642 179.638 176.870 0.210 0.000 1.074 210 L CA 2.226 57.148 54.840 0.135 0.000 0.745 210 L CB -0.853 41.281 42.059 0.126 0.000 0.898 210 L HN 0.311 nan 8.230 nan 0.000 0.433 211 A N -1.017 121.869 122.820 0.111 0.000 1.940 211 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 211 A C 2.137 179.730 177.584 0.015 0.000 1.176 211 A CA 1.828 53.897 52.037 0.054 0.000 0.631 211 A CB -1.237 17.681 19.000 -0.137 0.000 0.814 211 A HN 0.514 nan 8.150 nan 0.000 0.446 212 F N 0.237 120.222 119.950 0.059 0.000 2.641 212 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 212 F C 2.157 177.943 175.800 -0.022 0.000 1.146 212 F CA 1.069 59.083 58.000 0.023 0.000 1.464 212 F CB 0.052 39.060 39.000 0.012 0.000 1.101 212 F HN 0.357 nan 8.300 nan 0.000 0.585 213 E N -1.103 119.148 120.200 0.085 0.000 2.371 213 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 213 E C 1.217 177.606 176.600 -0.352 0.000 1.012 213 E CA 0.606 56.912 56.400 -0.156 0.000 0.860 213 E CB 0.021 29.551 29.700 -0.284 0.000 0.811 213 E HN 0.415 nan 8.360 nan 0.000 0.502 214 F N 0.102 120.027 119.950 -0.041 0.000 2.653 214 F HA 0.211 4.738 4.527 -0.000 0.000 0.288 214 F C 0.788 176.513 175.800 -0.125 0.000 1.121 214 F CA -0.026 57.931 58.000 -0.071 0.000 1.384 214 F CB 0.839 39.802 39.000 -0.060 0.000 1.115 214 F HN -0.167 nan 8.300 nan 0.000 0.599 215 D N -2.492 117.908 120.400 -0.001 0.000 2.596 215 D HA 0.203 4.843 4.640 -0.000 0.000 0.262 215 D C -0.328 175.916 176.300 -0.093 0.000 1.210 215 D CA -0.503 53.427 54.000 -0.116 0.000 0.873 215 D CB 0.904 41.677 40.800 -0.044 0.000 1.408 215 D HN 0.011 nan 8.370 nan 0.000 0.441 216 H N -0.253 118.905 119.070 0.146 0.000 2.539 216 H HA 0.320 4.876 4.556 0.000 0.000 0.269 216 H C -0.012 175.485 175.328 0.282 0.000 0.980 216 H CA 0.275 56.470 56.048 0.246 0.000 1.152 216 H CB 0.617 30.473 29.762 0.157 0.000 1.407 216 H HN -0.213 nan 8.280 nan 0.000 0.564 217 K N 0.911 121.405 120.400 0.158 0.000 2.501 217 K HA 0.463 4.783 4.320 -0.000 0.000 0.252 217 K C -1.708 174.776 176.600 -0.193 0.000 0.934 217 K CA -0.683 55.639 56.287 0.059 0.000 0.797 217 K CB 2.752 35.306 32.500 0.091 0.000 1.270 217 K HN -0.143 nan 8.250 nan 0.000 0.431 218 V N 3.429 123.169 119.914 -0.290 0.000 2.588 218 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 218 V C -0.623 175.398 176.094 -0.122 0.000 1.042 218 V CA -0.965 61.125 62.300 -0.351 0.000 0.877 218 V CB 1.912 33.297 31.823 -0.731 0.000 0.996 218 V HN 0.480 nan 8.190 nan 0.000 0.425 219 V N 5.428 125.304 119.914 -0.062 0.000 2.439 219 V HA 0.470 4.590 4.120 -0.000 0.000 0.282 219 V C -0.186 175.950 176.094 0.070 0.000 1.039 219 V CA -0.421 61.902 62.300 0.038 0.000 0.913 219 V CB 1.824 33.639 31.823 -0.012 0.000 0.983 219 V HN 0.610 nan 8.190 nan 0.000 0.460 220 V N 5.195 125.195 119.914 0.143 0.000 2.407 220 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 220 V C -0.162 176.060 176.094 0.213 0.000 1.018 220 V CA -0.605 61.800 62.300 0.176 0.000 0.842 220 V CB 1.482 33.426 31.823 0.202 0.000 0.996 220 V HN 0.915 nan 8.190 nan 0.000 0.426 221 E N 2.839 123.170 120.200 0.218 0.000 2.212 221 E HA 0.369 4.719 4.350 -0.000 0.000 0.268 221 E C -0.651 176.072 176.600 0.204 0.000 0.902 221 E CA -0.766 55.765 56.400 0.218 0.000 0.779 221 E CB 2.561 32.363 29.700 0.170 0.000 1.172 221 E HN 0.703 nan 8.360 nan 0.000 0.409 222 Q N 1.366 121.260 119.800 0.157 0.000 2.300 222 Q HA 0.104 4.444 4.340 -0.000 0.000 0.280 222 Q C -0.142 175.936 176.000 0.130 0.000 1.033 222 Q CA -0.145 55.729 55.803 0.120 0.000 0.903 222 Q CB 0.561 29.345 28.738 0.076 0.000 1.195 222 Q HN 0.703 nan 8.270 nan 0.000 0.386 223 G N 4.668 113.573 108.800 0.176 0.000 2.378 223 G HA2 0.350 4.310 3.960 -0.000 0.000 0.255 223 G HA3 0.350 4.310 3.960 -0.000 0.000 0.255 223 G C -0.420 174.462 174.900 -0.029 0.000 1.270 223 G CA -0.530 44.692 45.100 0.203 0.000 0.876 223 G HN 0.595 nan 8.290 nan 0.000 0.521 224 I N 1.423 121.834 120.570 -0.265 0.000 2.412 224 I HA 0.331 4.501 4.170 -0.000 0.000 0.296 224 I C -0.250 175.648 176.117 -0.366 0.000 0.987 224 I CA -1.322 59.773 61.300 -0.340 0.000 1.180 224 I CB 1.921 39.581 38.000 -0.566 0.000 1.340 224 I HN 0.312 nan 8.210 nan 0.000 0.455 225 K N 3.833 124.116 120.400 -0.195 0.000 2.240 225 K HA 0.767 5.087 4.320 -0.000 0.000 0.271 225 K C 0.063 176.599 176.600 -0.108 0.000 1.018 225 K CA -0.321 55.885 56.287 -0.134 0.000 0.874 225 K CB 1.560 34.025 32.500 -0.059 0.000 1.098 225 K HN 0.922 nan 8.250 nan 0.000 0.458 226 G N 1.384 110.131 108.800 -0.089 0.000 2.316 226 G HA2 0.158 4.118 3.960 -0.000 0.000 0.296 226 G HA3 0.158 4.118 3.960 -0.000 0.000 0.296 226 G C -1.418 173.519 174.900 0.061 0.000 1.399 226 G CA -1.185 43.917 45.100 0.002 0.000 0.833 226 G HN 0.396 nan 8.290 nan 0.000 0.565 227 R N 0.156 120.704 120.500 0.080 0.000 2.531 227 R HA 0.385 4.725 4.340 -0.000 0.000 0.273 227 R C -0.535 175.848 176.300 0.137 0.000 1.070 227 R CA -0.379 55.770 56.100 0.082 0.000 1.112 227 R CB 1.156 31.481 30.300 0.040 0.000 1.049 227 R HN 0.557 nan 8.270 nan 0.000 0.508 228 E N 2.238 122.501 120.200 0.105 0.000 2.109 228 E HA 0.298 4.648 4.350 -0.000 0.000 0.278 228 E C -0.302 176.289 176.600 -0.014 0.000 0.954 228 E CA -0.340 56.102 56.400 0.068 0.000 0.779 228 E CB 1.108 30.849 29.700 0.067 0.000 1.093 228 E HN 0.240 nan 8.360 nan 0.000 0.401 229 I N 2.255 122.789 120.570 -0.060 0.000 2.646 229 I HA 0.371 4.541 4.170 -0.000 0.000 0.299 229 I C 0.061 176.115 176.117 -0.105 0.000 1.036 229 I CA -0.663 60.594 61.300 -0.072 0.000 1.074 229 I CB 1.894 39.859 38.000 -0.059 0.000 1.258 229 I HN 0.501 nan 8.210 nan 0.000 0.430 230 E N 2.754 122.895 120.200 -0.099 0.000 2.340 230 E HA 0.531 4.881 4.350 -0.000 0.000 0.273 230 E C -1.673 174.854 176.600 -0.123 0.000 0.891 230 E CA -0.567 55.772 56.400 -0.103 0.000 0.757 230 E CB 3.134 32.783 29.700 -0.085 0.000 1.231 230 E HN 0.570 nan 8.360 nan 0.000 0.439 231 C N 1.824 121.053 119.300 -0.118 0.000 2.608 231 C HA 0.749 5.209 4.460 -0.000 0.000 0.325 231 C C -0.795 174.103 174.990 -0.154 0.000 1.147 231 C CA -0.214 58.699 59.018 -0.175 0.000 1.359 231 C CB 0.242 27.893 27.740 -0.148 0.000 1.912 231 C HN 0.842 nan 8.230 nan 0.000 0.466 232 A N 4.965 127.584 122.820 -0.335 0.000 2.289 232 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 232 A C -0.584 176.924 177.584 -0.127 0.000 1.208 232 A CA -0.242 51.621 52.037 -0.290 0.000 0.845 232 A CB 0.585 18.970 19.000 -1.025 0.000 1.125 232 A HN 1.019 nan 8.150 nan 0.000 0.517 233 V N 3.334 123.377 119.914 0.216 0.000 2.513 233 V HA 0.564 4.684 4.120 -0.000 0.000 0.299 233 V C -0.532 175.741 176.094 0.299 0.000 1.035 233 V CA -0.543 61.806 62.300 0.082 0.000 0.889 233 V CB 1.371 32.988 31.823 -0.343 0.000 0.988 233 V HN 0.824 nan 8.190 nan 0.000 0.440 234 L N 4.001 125.380 121.223 0.260 0.000 2.385 234 L HA 1.031 5.371 4.340 -0.000 0.000 0.273 234 L C 0.033 176.917 176.870 0.023 0.000 0.990 234 L CA 0.974 55.929 54.840 0.191 0.000 0.821 234 L CB 1.511 43.563 42.059 -0.012 0.000 1.279 234 L HN 1.041 nan 8.230 nan 0.000 0.412 235 G N 3.214 112.060 108.800 0.077 0.000 2.331 235 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.402 235 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.402 235 G C -0.872 174.131 174.900 0.172 0.000 1.275 235 G CA -0.157 44.983 45.100 0.067 0.000 1.003 235 G HN 0.671 nan 8.290 nan 0.000 0.500 236 N N -0.642 118.128 118.700 0.116 0.000 2.336 236 N HA 0.203 4.943 4.740 -0.000 0.000 0.191 236 N C 1.295 176.882 175.510 0.128 0.000 1.266 236 N CA 0.481 53.601 53.050 0.117 0.000 1.082 236 N CB -0.232 38.278 38.487 0.038 0.000 1.349 236 N HN 0.455 nan 8.380 nan 0.000 0.442 237 D N 0.778 121.220 120.400 0.069 0.000 2.144 237 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 237 D C -0.139 176.200 176.300 0.065 0.000 0.978 237 D CA 1.143 55.180 54.000 0.062 0.000 0.833 237 D CB -0.295 40.525 40.800 0.033 0.000 0.961 237 D HN 0.307 nan 8.370 nan 0.000 0.470 238 N N 1.409 120.139 118.700 0.049 0.000 3.112 238 N HA 0.184 4.924 4.740 -0.000 0.000 0.270 238 N C -2.549 172.977 175.510 0.026 0.000 1.385 238 N CA -0.918 52.153 53.050 0.035 0.000 0.986 238 N CB 1.569 40.069 38.487 0.021 0.000 1.261 238 N HN 0.085 nan 8.380 nan 0.000 0.495 239 P HA 0.045 nan 4.420 nan 0.000 0.271 239 P C -0.842 176.442 177.300 -0.027 0.000 1.218 239 P CA -0.068 63.007 63.100 -0.041 0.000 0.780 239 P CB 1.013 32.618 31.700 -0.158 0.000 0.901 240 Q N 0.598 120.405 119.800 0.012 0.000 2.342 240 Q HA 0.639 4.979 4.340 -0.000 0.000 0.267 240 Q C -0.538 175.580 176.000 0.197 0.000 1.038 240 Q CA -0.812 55.061 55.803 0.118 0.000 0.832 240 Q CB 2.661 31.512 28.738 0.187 0.000 1.323 240 Q HN 0.529 nan 8.270 nan 0.000 0.448 241 A N 1.688 124.562 122.820 0.090 0.000 2.292 241 A HA 0.567 4.887 4.320 -0.000 0.000 0.319 241 A C 0.479 177.903 177.584 -0.268 0.000 1.206 241 A CA -0.427 51.565 52.037 -0.075 0.000 0.835 241 A CB 0.557 19.497 19.000 -0.101 0.000 1.164 241 A HN 0.796 nan 8.150 nan 0.000 0.505 242 S N 1.918 117.116 115.700 -0.836 0.000 2.617 242 S HA 0.335 4.805 4.470 -0.000 0.000 0.255 242 S C 0.694 174.974 174.600 -0.533 0.000 1.318 242 S CA 0.429 57.934 58.200 -1.158 0.000 0.978 242 S CB 0.228 62.360 63.200 -1.781 0.000 0.961 242 S HN 0.937 nan 8.310 nan 0.000 0.582 243 T N -0.086 114.220 114.554 -0.415 0.000 2.898 243 T HA 0.243 4.593 4.350 -0.000 0.000 0.301 243 T C 0.234 174.770 174.700 -0.272 0.000 1.049 243 T CA -0.511 61.434 62.100 -0.258 0.000 1.095 243 T CB -0.586 68.176 68.868 -0.175 0.000 0.976 243 T HN 0.749 nan 8.240 nan 0.000 0.539 244 C N 2.890 122.077 119.300 -0.188 0.000 2.657 244 C HA 0.705 5.165 4.460 -0.000 0.000 0.404 244 C C 1.190 176.096 174.990 -0.140 0.000 1.291 244 C CA -0.547 58.374 59.018 -0.161 0.000 2.218 244 C CB -0.084 27.587 27.740 -0.115 0.000 2.687 244 C HN 1.001 nan 8.230 nan 0.000 0.634 245 G N 0.541 109.265 108.800 -0.127 0.000 2.574 245 G HA2 0.640 4.600 3.960 -0.000 0.000 0.299 245 G HA3 0.640 4.600 3.960 -0.000 0.000 0.299 245 G C -1.804 173.050 174.900 -0.076 0.000 1.298 245 G CA -0.221 44.819 45.100 -0.100 0.000 0.952 245 G HN 0.808 nan 8.290 nan 0.000 0.477 246 E N -0.176 119.989 120.200 -0.057 0.000 2.288 246 E HA 0.557 4.907 4.350 -0.000 0.000 0.268 246 E C -0.580 176.001 176.600 -0.032 0.000 0.885 246 E CA -0.971 55.405 56.400 -0.041 0.000 0.767 246 E CB 2.074 31.757 29.700 -0.029 0.000 1.220 246 E HN 0.546 nan 8.360 nan 0.000 0.427 247 I N 1.793 122.350 120.570 -0.022 0.000 2.428 247 I HA 0.403 4.573 4.170 -0.000 0.000 0.279 247 I C -1.084 175.033 176.117 0.000 0.000 1.040 247 I CA -0.987 60.305 61.300 -0.014 0.000 1.171 247 I CB 1.167 39.158 38.000 -0.016 0.000 1.312 247 I HN 0.152 nan 8.210 nan 0.000 0.470 248 V N 7.102 127.015 119.914 -0.002 0.000 2.387 248 V HA 0.220 4.340 4.120 -0.000 0.000 0.260 248 V C 0.683 176.782 176.094 0.007 0.000 1.054 248 V CA -0.229 62.073 62.300 0.004 0.000 0.967 248 V CB 0.479 32.302 31.823 -0.000 0.000 1.036 248 V HN 0.626 nan 8.190 nan 0.000 0.481 266 A N -0.765 122.057 122.820 0.004 0.000 1.843 266 A HA 0.500 4.820 4.320 -0.000 0.000 0.213 266 A C 0.962 178.543 177.584 -0.004 0.000 1.239 266 A CA 1.195 53.233 52.037 0.001 0.000 0.606 266 A CB -0.198 18.804 19.000 0.004 0.000 0.903 266 A HN 0.548 nan 8.150 nan 0.000 0.455 267 Q N 0.052 119.849 119.800 -0.006 0.000 2.290 267 Q HA 0.488 4.828 4.340 -0.000 0.000 0.269 267 Q C -1.682 174.308 176.000 -0.015 0.000 1.016 267 Q CA -0.589 55.207 55.803 -0.011 0.000 0.754 267 Q CB 2.651 31.383 28.738 -0.010 0.000 1.247 267 Q HN 0.216 nan 8.270 nan 0.000 0.451 268 V N 3.406 123.308 119.914 -0.021 0.000 2.439 268 V HA 0.129 4.249 4.120 -0.000 0.000 0.271 268 V C -0.067 176.008 176.094 -0.031 0.000 1.040 268 V CA -0.156 62.127 62.300 -0.028 0.000 1.002 268 V CB 0.895 32.699 31.823 -0.032 0.000 1.000 268 V HN 0.477 nan 8.190 nan 0.000 0.477 269 V N 6.505 126.399 119.914 -0.034 0.000 2.378 269 V HA 0.453 4.573 4.120 -0.000 0.000 0.288 269 V C -0.191 175.874 176.094 -0.048 0.000 1.016 269 V CA -0.380 61.898 62.300 -0.036 0.000 0.840 269 V CB 1.830 33.635 31.823 -0.030 0.000 0.994 269 V HN 0.607 nan 8.190 nan 0.000 0.431 270 V N 7.040 126.923 119.914 -0.052 0.000 2.531 270 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 270 V C -2.080 173.980 176.094 -0.056 0.000 1.034 270 V CA -1.506 60.754 62.300 -0.066 0.000 0.865 270 V CB 2.122 33.899 31.823 -0.076 0.000 0.995 270 V HN 0.790 nan 8.190 nan 0.000 0.424 271 P HA 0.434 nan 4.420 nan 0.000 0.272 271 P C -0.467 176.798 177.300 -0.059 0.000 1.230 271 P CA -0.275 62.782 63.100 -0.070 0.000 0.788 271 P CB 0.570 32.230 31.700 -0.066 0.000 0.949 272 A N 1.872 124.654 122.820 -0.064 0.000 2.401 272 A HA 0.154 4.474 4.320 -0.000 0.000 0.259 272 A C 0.248 177.807 177.584 -0.041 0.000 1.103 272 A CA -0.422 51.584 52.037 -0.051 0.000 0.789 272 A CB -0.151 18.816 19.000 -0.055 0.000 1.035 272 A HN 0.450 nan 8.150 nan 0.000 0.491 273 Q N 1.871 121.653 119.800 -0.031 0.000 2.780 273 Q HA 0.264 4.604 4.340 -0.000 0.000 0.234 273 Q C -0.150 175.837 176.000 -0.022 0.000 1.355 273 Q CA 0.599 56.387 55.803 -0.025 0.000 0.919 273 Q CB -1.097 27.630 28.738 -0.019 0.000 1.645 273 Q HN 0.662 nan 8.270 nan 0.000 0.568 274 I N -2.318 118.236 120.570 -0.025 0.000 2.934 274 I HA 0.658 4.828 4.170 -0.000 0.000 0.306 274 I C -2.451 173.653 176.117 -0.021 0.000 1.110 274 I CA -3.171 58.116 61.300 -0.022 0.000 1.019 274 I CB 1.711 39.696 38.000 -0.025 0.000 1.227 274 I HN -0.050 nan 8.210 nan 0.000 0.434 275 P HA 0.075 nan 4.420 nan 0.000 0.265 275 P C 0.760 178.048 177.300 -0.020 0.000 1.193 275 P CA 0.124 63.215 63.100 -0.016 0.000 0.765 275 P CB 0.985 32.678 31.700 -0.012 0.000 0.823 276 S N 2.071 117.758 115.700 -0.020 0.000 2.407 276 S HA -0.208 4.262 4.470 -0.000 0.000 0.235 276 S C 1.459 176.046 174.600 -0.022 0.000 1.036 276 S CA 1.406 59.593 58.200 -0.023 0.000 1.013 276 S CB -0.356 62.832 63.200 -0.019 0.000 0.820 276 S HN 0.429 nan 8.310 nan 0.000 0.476 277 E N 0.098 120.288 120.200 -0.017 0.000 2.230 277 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 277 E C 2.139 178.730 176.600 -0.016 0.000 0.987 277 E CA 0.667 57.058 56.400 -0.015 0.000 0.841 277 E CB -0.110 29.584 29.700 -0.010 0.000 0.783 277 E HN 0.466 nan 8.360 nan 0.000 0.481 278 V N 1.884 121.788 119.914 -0.017 0.000 2.453 278 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 278 V C 2.228 178.307 176.094 -0.026 0.000 1.048 278 V CA 1.570 63.860 62.300 -0.017 0.000 1.049 278 V CB -0.668 31.146 31.823 -0.015 0.000 0.672 278 V HN 0.184 nan 8.190 nan 0.000 0.457 279 N N 1.144 119.824 118.700 -0.033 0.000 2.036 279 N HA -0.219 4.521 4.740 -0.000 0.000 0.195 279 N C 1.496 176.978 175.510 -0.048 0.000 1.037 279 N CA 2.105 55.127 53.050 -0.047 0.000 0.855 279 N CB -0.333 38.124 38.487 -0.051 0.000 1.033 279 N HN 0.429 nan 8.380 nan 0.000 0.423 280 D N -0.054 120.324 120.400 -0.037 0.000 2.144 280 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 280 D C 1.752 178.035 176.300 -0.027 0.000 0.984 280 D CA 0.834 54.815 54.000 -0.032 0.000 0.834 280 D CB -0.228 40.559 40.800 -0.023 0.000 0.955 280 D HN 0.448 nan 8.370 nan 0.000 0.465 281 K N 0.543 120.930 120.400 -0.022 0.000 2.002 281 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 281 K C 2.208 178.796 176.600 -0.021 0.000 1.048 281 K CA 0.874 57.151 56.287 -0.016 0.000 0.930 281 K CB -0.186 32.307 32.500 -0.011 0.000 0.714 281 K HN 0.071 nan 8.250 nan 0.000 0.438 282 I N 0.848 121.401 120.570 -0.029 0.000 2.286 282 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 282 I C 2.481 178.570 176.117 -0.046 0.000 1.115 282 I CA 1.272 62.550 61.300 -0.038 0.000 1.392 282 I CB -0.200 37.771 38.000 -0.049 0.000 1.065 282 I HN 0.181 nan 8.210 nan 0.000 0.418 283 R N 0.648 121.116 120.500 -0.054 0.000 2.081 283 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 283 R C 2.477 178.752 176.300 -0.040 0.000 1.131 283 R CA 1.451 57.513 56.100 -0.063 0.000 0.960 283 R CB -0.477 29.779 30.300 -0.073 0.000 0.856 283 R HN 0.370 nan 8.270 nan 0.000 0.436 284 A N 1.197 124.002 122.820 -0.025 0.000 1.902 284 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 284 A C 2.151 179.734 177.584 -0.002 0.000 1.181 284 A CA 1.180 53.210 52.037 -0.011 0.000 0.623 284 A CB -0.475 18.522 19.000 -0.006 0.000 0.818 284 A HN 0.182 nan 8.150 nan 0.000 0.443 285 I N -0.212 120.355 120.570 -0.005 0.000 2.286 285 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 285 I C 2.953 179.075 176.117 0.009 0.000 1.115 285 I CA 0.924 62.226 61.300 0.003 0.000 1.392 285 I CB -0.326 37.671 38.000 -0.004 0.000 1.065 285 I HN 0.381 nan 8.210 nan 0.000 0.418 286 A N 1.256 124.073 122.820 -0.005 0.000 1.883 286 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 286 A C 2.241 179.847 177.584 0.036 0.000 1.186 286 A CA 1.472 53.511 52.037 0.004 0.000 0.624 286 A CB -0.590 18.390 19.000 -0.033 0.000 0.822 286 A HN 0.295 nan 8.150 nan 0.000 0.444 287 I N -0.057 120.520 120.570 0.011 0.000 2.179 287 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 287 I C 2.627 178.802 176.117 0.097 0.000 1.088 287 I CA 1.580 62.897 61.300 0.028 0.000 1.357 287 I CB -1.665 36.337 38.000 0.003 0.000 1.051 287 I HN 0.494 nan 8.210 nan 0.000 0.409 288 Q N 0.466 120.305 119.800 0.064 0.000 2.096 288 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 288 Q C 2.395 178.444 176.000 0.081 0.000 0.982 288 Q CA 1.969 57.811 55.803 0.065 0.000 0.850 288 Q CB -0.219 28.543 28.738 0.040 0.000 0.901 288 Q HN 0.557 nan 8.270 nan 0.000 0.422 289 A N 0.043 122.913 122.820 0.083 0.000 1.930 289 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 289 A C 1.861 179.517 177.584 0.120 0.000 1.175 289 A CA 1.121 53.204 52.037 0.077 0.000 0.627 289 A CB -0.817 18.216 19.000 0.054 0.000 0.815 289 A HN 0.489 nan 8.150 nan 0.000 0.443 290 Y N 0.663 120.973 120.300 0.017 0.000 2.165 290 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 290 Y C 2.624 178.538 175.900 0.023 0.000 1.155 290 Y CA 2.399 60.515 58.100 0.027 0.000 1.164 290 Y CB -0.214 38.272 38.460 0.044 0.000 0.978 290 Y HN 0.444 nan 8.280 nan 0.000 0.513 291 Q N -1.091 118.838 119.800 0.216 0.000 2.050 291 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 291 Q C 2.151 178.172 176.000 0.035 0.000 0.980 291 Q CA 2.148 58.017 55.803 0.110 0.000 0.840 291 Q CB -0.404 28.401 28.738 0.112 0.000 0.898 291 Q HN 0.386 nan 8.270 nan 0.000 0.424 292 T N 1.362 115.939 114.554 0.040 0.000 2.759 292 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 292 T C 1.455 176.151 174.700 -0.007 0.000 1.042 292 T CA 0.773 62.883 62.100 0.018 0.000 1.140 292 T CB 0.018 68.900 68.868 0.023 0.000 0.864 292 T HN 0.108 nan 8.240 nan 0.000 0.455 293 L N 0.482 121.689 121.223 -0.026 0.000 2.591 293 L HA 0.241 4.581 4.340 -0.000 0.000 0.228 293 L C 1.896 178.708 176.870 -0.097 0.000 1.133 293 L CA 0.834 55.641 54.840 -0.055 0.000 0.880 293 L CB -1.329 40.696 42.059 -0.057 0.000 1.033 293 L HN 0.539 nan 8.230 nan 0.000 0.450 294 G N 0.117 108.850 108.800 -0.112 0.000 2.198 294 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 294 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 294 G C 0.633 175.398 174.900 -0.225 0.000 1.025 294 G CA 0.344 45.368 45.100 -0.126 0.000 0.769 294 G HN 0.389 nan 8.290 nan 0.000 0.507 295 C N -0.008 119.027 119.300 -0.442 0.000 2.745 295 C HA 0.687 5.147 4.460 -0.000 0.000 0.387 295 C C 1.131 175.796 174.990 -0.542 0.000 1.312 295 C CA 0.486 59.134 59.018 -0.618 0.000 2.204 295 C CB 0.611 27.660 27.740 -1.151 0.000 2.686 295 C HN 1.515 nan 8.230 nan 0.000 0.705 296 A N 0.534 123.187 122.820 -0.278 0.000 2.556 296 A HA 0.754 5.074 4.320 -0.000 0.000 0.294 296 A C 0.633 178.247 177.584 0.051 0.000 1.091 296 A CA 0.392 52.396 52.037 -0.056 0.000 0.704 296 A CB 0.634 19.594 19.000 -0.067 0.000 1.300 296 A HN 2.285 nan 8.150 nan 0.000 0.406 297 G N 0.149 109.011 108.800 0.103 0.000 5.260 297 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.276 297 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.276 297 G C 0.455 175.459 174.900 0.174 0.000 1.357 297 G CA 2.208 47.348 45.100 0.068 0.000 1.008 297 G HN 2.370 nan 8.290 nan 0.000 0.777 298 M N -1.762 117.953 119.600 0.191 0.000 2.644 298 M HA 0.827 5.307 4.480 -0.000 0.000 0.273 298 M C -0.854 175.630 176.300 0.306 0.000 1.253 298 M CA -0.380 55.081 55.300 0.268 0.000 0.852 298 M CB 2.170 34.783 32.600 0.022 0.000 1.708 298 M HN 2.121 nan 8.290 nan 0.000 0.471 299 A N 1.172 124.231 122.820 0.399 0.000 2.599 299 A HA 0.770 5.090 4.320 -0.000 0.000 0.294 299 A C -1.923 175.873 177.584 0.355 0.000 1.055 299 A CA -0.831 51.385 52.037 0.298 0.000 0.683 299 A CB 1.935 21.152 19.000 0.363 0.000 1.278 299 A HN 0.954 nan 8.150 nan 0.000 0.412 300 R N 1.116 121.762 120.500 0.244 0.000 2.393 300 R HA 0.658 4.998 4.340 -0.000 0.000 0.310 300 R C -1.519 174.845 176.300 0.108 0.000 0.968 300 R CA -0.389 55.847 56.100 0.226 0.000 0.867 300 R CB 1.490 31.920 30.300 0.217 0.000 1.124 300 R HN 0.540 nan 8.270 nan 0.000 0.450 301 V N 4.532 124.482 119.914 0.061 0.000 2.370 301 V HA 0.224 4.344 4.120 -0.000 0.000 0.279 301 V C -0.669 175.389 176.094 -0.061 0.000 1.029 301 V CA -0.679 61.624 62.300 0.005 0.000 0.870 301 V CB 1.526 33.358 31.823 0.015 0.000 0.984 301 V HN 0.741 nan 8.190 nan 0.000 0.451 302 D N 3.859 124.193 120.400 -0.109 0.000 2.256 302 D HA 0.593 5.233 4.640 -0.000 0.000 0.240 302 D C -0.173 175.950 176.300 -0.295 0.000 1.062 302 D CA -0.007 53.881 54.000 -0.187 0.000 0.832 302 D CB 2.205 42.885 40.800 -0.199 0.000 1.135 302 D HN 0.494 nan 8.370 nan 0.000 0.484 303 V N -1.348 118.376 119.914 -0.317 0.000 3.102 303 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 303 V C -1.092 174.745 176.094 -0.429 0.000 1.135 303 V CA -0.985 61.099 62.300 -0.360 0.000 1.022 303 V CB 1.710 33.438 31.823 -0.157 0.000 1.056 303 V HN 0.178 nan 8.190 nan 0.000 0.436 304 F N 2.499 122.418 119.950 -0.053 0.000 2.420 304 F HA 0.737 5.264 4.527 -0.000 0.000 0.342 304 F C -0.180 175.598 175.800 -0.037 0.000 1.113 304 F CA -0.957 57.012 58.000 -0.051 0.000 1.059 304 F CB 1.672 40.636 39.000 -0.060 0.000 1.128 304 F HN 0.489 nan 8.300 nan 0.000 0.475 305 L N 4.569 125.882 121.223 0.150 0.000 2.277 305 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 305 L C 0.342 177.254 176.870 0.071 0.000 1.028 305 L CA -0.244 54.641 54.840 0.076 0.000 0.835 305 L CB 0.321 42.401 42.059 0.035 0.000 1.215 305 L HN 0.732 nan 8.230 nan 0.000 0.425 306 T N 1.675 116.265 114.554 0.059 0.000 2.868 306 T HA 0.450 4.800 4.350 -0.000 0.000 0.292 306 T C 1.265 175.976 174.700 0.020 0.000 1.028 306 T CA -0.127 61.993 62.100 0.033 0.000 1.059 306 T CB 1.287 70.170 68.868 0.025 0.000 0.991 306 T HN 0.735 nan 8.240 nan 0.000 0.531 307 A N 0.618 123.444 122.820 0.010 0.000 2.248 307 A HA 0.055 4.375 4.320 -0.000 0.000 0.210 307 A C 1.488 179.076 177.584 0.006 0.000 1.174 307 A CA 0.684 52.725 52.037 0.007 0.000 0.750 307 A CB -0.539 18.463 19.000 0.003 0.000 0.780 307 A HN 0.858 nan 8.150 nan 0.000 0.478 308 D N -0.218 120.187 120.400 0.008 0.000 2.388 308 D HA 0.063 4.703 4.640 -0.000 0.000 0.221 308 D C -0.145 176.161 176.300 0.010 0.000 1.133 308 D CA -0.113 53.891 54.000 0.008 0.000 0.831 308 D CB -0.046 40.759 40.800 0.008 0.000 0.962 308 D HN 0.277 nan 8.370 nan 0.000 0.502 309 N N 1.462 120.169 118.700 0.011 0.000 2.693 309 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 309 N C -0.519 175.001 175.510 0.015 0.000 1.119 309 N CA 0.668 53.725 53.050 0.012 0.000 0.717 309 N CB -1.187 37.304 38.487 0.006 0.000 1.071 309 N HN 0.489 nan 8.380 nan 0.000 0.555 310 E N -0.186 120.026 120.200 0.021 0.000 2.384 310 E HA 0.170 4.520 4.350 -0.000 0.000 0.266 310 E C -0.008 176.613 176.600 0.035 0.000 1.012 310 E CA -0.004 56.412 56.400 0.026 0.000 0.901 310 E CB 1.017 30.735 29.700 0.031 0.000 0.967 310 E HN -0.023 nan 8.360 nan 0.000 0.435 311 V N 4.296 124.228 119.914 0.030 0.000 2.348 311 V HA 0.133 4.253 4.120 -0.000 0.000 0.270 311 V C -0.082 176.035 176.094 0.039 0.000 1.037 311 V CA -0.600 61.717 62.300 0.028 0.000 0.872 311 V CB 1.154 32.981 31.823 0.006 0.000 1.002 311 V HN 0.365 nan 8.190 nan 0.000 0.464 312 V N 6.757 126.713 119.914 0.070 0.000 2.357 312 V HA 0.443 4.563 4.120 -0.000 0.000 0.284 312 V C 0.057 176.155 176.094 0.008 0.000 1.018 312 V CA -0.522 61.831 62.300 0.089 0.000 0.841 312 V CB 1.622 33.561 31.823 0.194 0.000 0.991 312 V HN 0.681 nan 8.190 nan 0.000 0.437 313 I N 4.274 124.826 120.570 -0.031 0.000 2.436 313 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 313 I C 1.339 177.357 176.117 -0.164 0.000 1.083 313 I CA 0.202 61.438 61.300 -0.107 0.000 1.372 313 I CB 0.620 38.581 38.000 -0.065 0.000 1.408 313 I HN 0.660 nan 8.210 nan 0.000 0.516 314 N N 5.064 123.564 118.700 -0.334 0.000 2.258 314 N HA 0.038 4.778 4.740 -0.000 0.000 0.183 314 N C -0.118 175.266 175.510 -0.211 0.000 1.029 314 N CA 1.185 54.031 53.050 -0.340 0.000 0.857 314 N CB 0.551 38.632 38.487 -0.677 0.000 1.008 314 N HN 0.581 nan 8.380 nan 0.000 0.433 315 E N -0.508 119.577 120.200 -0.192 0.000 2.390 315 E HA 0.279 4.629 4.350 -0.000 0.000 0.277 315 E C -1.236 175.315 176.600 -0.082 0.000 0.939 315 E CA -0.726 55.600 56.400 -0.123 0.000 0.769 315 E CB 2.205 31.838 29.700 -0.112 0.000 1.251 315 E HN -0.028 nan 8.360 nan 0.000 0.450 316 I N 2.304 122.844 120.570 -0.049 0.000 2.389 316 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 316 I C -0.285 175.831 176.117 -0.003 0.000 0.999 316 I CA -0.925 60.370 61.300 -0.008 0.000 1.129 316 I CB 0.818 38.818 38.000 0.001 0.000 1.288 316 I HN 0.352 nan 8.210 nan 0.000 0.444 317 N N 3.974 122.686 118.700 0.020 0.000 2.444 317 N HA 0.218 4.958 4.740 -0.000 0.000 0.262 317 N C 0.840 176.372 175.510 0.038 0.000 0.974 317 N CA -0.164 52.898 53.050 0.019 0.000 0.933 317 N CB 1.460 39.955 38.487 0.013 0.000 1.137 317 N HN 0.668 nan 8.380 nan 0.000 0.498 318 T N 0.781 115.350 114.554 0.025 0.000 3.081 318 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 318 T C 0.685 175.399 174.700 0.023 0.000 1.100 318 T CA 0.376 62.488 62.100 0.021 0.000 1.038 318 T CB -0.074 68.794 68.868 0.001 0.000 0.962 318 T HN 0.398 nan 8.240 nan 0.000 0.516 319 L N 2.522 123.779 121.223 0.056 0.000 2.475 319 L HA 0.404 4.744 4.340 -0.000 0.000 0.253 319 L C -2.669 174.300 176.870 0.164 0.000 1.483 319 L CA -2.061 52.846 54.840 0.112 0.000 0.869 319 L CB 1.803 43.944 42.059 0.137 0.000 1.086 319 L HN 0.004 nan 8.230 nan 0.000 0.514 320 P HA 0.053 nan 4.420 nan 0.000 0.272 320 P C 0.445 177.822 177.300 0.128 0.000 1.230 320 P CA 0.086 63.226 63.100 0.065 0.000 0.788 320 P CB 0.851 32.600 31.700 0.083 0.000 0.949 321 G N 0.702 109.488 108.800 -0.024 0.000 2.257 321 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.235 321 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.235 321 G C -0.495 174.562 174.900 0.261 0.000 1.225 321 G CA -0.174 44.934 45.100 0.013 0.000 0.878 321 G HN 0.519 nan 8.290 nan 0.000 0.505 322 F N 1.609 121.681 119.950 0.203 0.000 2.814 322 F HA 0.230 4.757 4.527 -0.000 0.000 0.326 322 F C 1.593 177.555 175.800 0.270 0.000 1.159 322 F CA -0.207 57.956 58.000 0.271 0.000 1.234 322 F CB 0.461 39.624 39.000 0.273 0.000 1.016 322 F HN 0.638 nan 8.300 nan 0.000 0.510 323 T N -1.726 112.958 114.554 0.217 0.000 2.802 323 T HA 0.028 4.378 4.350 -0.000 0.000 0.305 323 T C 1.216 175.884 174.700 -0.053 0.000 1.053 323 T CA -0.152 62.012 62.100 0.107 0.000 1.058 323 T CB 0.734 69.629 68.868 0.045 0.000 0.988 323 T HN 0.372 nan 8.240 nan 0.000 0.539 324 N N 0.443 118.980 118.700 -0.272 0.000 2.571 324 N HA 0.017 4.757 4.740 -0.000 0.000 0.189 324 N C 0.698 176.038 175.510 -0.284 0.000 1.154 324 N CA 0.441 53.136 53.050 -0.592 0.000 0.907 324 N CB -0.804 37.185 38.487 -0.830 0.000 0.977 324 N HN 0.794 nan 8.380 nan 0.000 0.449 325 I N -4.488 115.990 120.570 -0.153 0.000 3.491 325 I HA 0.473 4.643 4.170 -0.000 0.000 0.332 325 I C -0.541 175.543 176.117 -0.055 0.000 1.565 325 I CA -0.936 60.308 61.300 -0.094 0.000 1.050 325 I CB 0.280 38.235 38.000 -0.075 0.000 1.348 325 I HN -0.206 nan 8.210 nan 0.000 0.506 326 S N 0.549 116.222 115.700 -0.045 0.000 2.690 326 S HA 0.459 4.929 4.470 -0.000 0.000 0.291 326 S C 0.861 175.453 174.600 -0.012 0.000 1.138 326 S CA -0.482 57.712 58.200 -0.011 0.000 1.013 326 S CB 1.708 64.923 63.200 0.026 0.000 1.053 326 S HN 0.509 nan 8.310 nan 0.000 0.539 327 M N 1.437 121.040 119.600 0.004 0.000 2.117 327 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 327 M C 1.602 177.898 176.300 -0.007 0.000 1.065 327 M CA 1.797 57.089 55.300 -0.014 0.000 1.114 327 M CB -0.722 31.870 32.600 -0.013 0.000 1.361 327 M HN 0.821 nan 8.290 nan 0.000 0.408 328 Y N 0.552 120.822 120.300 -0.049 0.000 2.114 328 Y HA -0.114 4.436 4.550 -0.000 0.000 0.284 328 Y C -0.947 174.951 175.900 -0.003 0.000 1.143 328 Y CA 2.167 60.259 58.100 -0.014 0.000 1.135 328 Y CB -1.621 36.889 38.460 0.082 0.000 0.980 328 Y HN 0.247 nan 8.280 nan 0.000 0.499 329 P HA -0.116 nan 4.420 nan 0.000 0.220 329 P C 1.253 178.565 177.300 0.020 0.000 1.152 329 P CA 1.532 64.656 63.100 0.040 0.000 0.812 329 P CB 0.059 31.798 31.700 0.065 0.000 0.792 330 K N -0.023 120.352 120.400 -0.041 0.000 2.026 330 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 330 K C 2.144 178.685 176.600 -0.098 0.000 1.048 330 K CA 1.136 57.389 56.287 -0.057 0.000 0.929 330 K CB -1.387 31.073 32.500 -0.067 0.000 0.713 330 K HN 0.238 nan 8.250 nan 0.000 0.439 331 L N -1.250 119.856 121.223 -0.194 0.000 2.042 331 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 331 L C 2.423 179.070 176.870 -0.372 0.000 1.076 331 L CA 1.484 56.124 54.840 -0.332 0.000 0.749 331 L CB -0.460 41.303 42.059 -0.493 0.000 0.893 331 L HN 0.261 nan 8.230 nan 0.000 0.432 332 W N -0.483 120.688 121.300 -0.214 0.000 2.388 332 W HA -0.156 4.504 4.660 -0.000 0.000 0.294 332 W C 2.862 179.331 176.519 -0.084 0.000 1.212 332 W CA 0.186 57.433 57.345 -0.164 0.000 1.271 332 W CB -0.100 29.252 29.460 -0.180 0.000 1.126 332 W HN 0.125 nan 8.180 nan 0.000 0.535 333 Q N 0.259 120.147 119.800 0.146 0.000 2.045 333 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 333 Q C 2.321 178.350 176.000 0.048 0.000 0.991 333 Q CA 2.071 57.927 55.803 0.089 0.000 0.851 333 Q CB -0.953 27.811 28.738 0.044 0.000 0.911 333 Q HN 0.328 nan 8.270 nan 0.000 0.418 334 A N -0.257 122.560 122.820 -0.004 0.000 2.178 334 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 334 A C 1.732 179.306 177.584 -0.017 0.000 1.157 334 A CA 1.336 53.355 52.037 -0.029 0.000 0.689 334 A CB 0.043 18.998 19.000 -0.075 0.000 0.787 334 A HN 0.246 nan 8.150 nan 0.000 0.465 335 S N -2.050 113.666 115.700 0.026 0.000 2.650 335 S HA 0.441 4.911 4.470 -0.000 0.000 0.240 335 S C 1.056 175.753 174.600 0.162 0.000 1.007 335 S CA 0.434 58.673 58.200 0.064 0.000 0.984 335 S CB 0.593 63.784 63.200 -0.015 0.000 0.910 335 S HN 1.535 nan 8.310 nan 0.000 0.509 336 G N 1.319 110.198 108.800 0.131 0.000 2.163 336 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.213 336 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.213 336 G C -0.419 174.544 174.900 0.106 0.000 0.991 336 G CA -0.155 45.007 45.100 0.104 0.000 0.653 336 G HN 0.429 nan 8.290 nan 0.000 0.518 337 L N 1.881 123.198 121.223 0.157 0.000 2.343 337 L HA 0.808 5.148 4.340 -0.000 0.000 0.278 337 L C 0.678 177.616 176.870 0.113 0.000 0.996 337 L CA -0.118 54.773 54.840 0.085 0.000 0.831 337 L CB 1.182 43.219 42.059 -0.035 0.000 1.232 337 L HN 0.431 nan 8.230 nan 0.000 0.413 338 G N 2.240 111.091 108.800 0.085 0.000 2.507 338 G HA2 0.105 4.065 3.960 -0.000 0.000 0.271 338 G HA3 0.105 4.065 3.960 -0.000 0.000 0.271 338 G C 0.178 175.174 174.900 0.160 0.000 1.189 338 G CA -0.136 45.037 45.100 0.121 0.000 0.859 338 G HN 0.699 nan 8.290 nan 0.000 0.542 339 Y N 0.805 121.137 120.300 0.054 0.000 2.069 339 Y HA -0.246 4.304 4.550 0.000 0.000 0.278 339 Y C 3.222 179.184 175.900 0.103 0.000 1.175 339 Y CA 2.753 60.897 58.100 0.073 0.000 1.134 339 Y CB -0.486 38.003 38.460 0.048 0.000 0.965 339 Y HN 0.501 nan 8.280 nan 0.000 0.498 340 T N 0.022 114.666 114.554 0.149 0.000 2.720 340 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 340 T C 1.400 176.133 174.700 0.054 0.000 1.037 340 T CA 1.689 63.837 62.100 0.079 0.000 1.144 340 T CB -0.365 68.567 68.868 0.107 0.000 0.864 340 T HN 0.356 nan 8.240 nan 0.000 0.444 341 D N 0.594 121.026 120.400 0.053 0.000 2.183 341 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 341 D C 2.006 178.303 176.300 -0.005 0.000 0.969 341 D CA 0.363 54.380 54.000 0.029 0.000 0.842 341 D CB -0.407 40.402 40.800 0.016 0.000 0.957 341 D HN 0.199 nan 8.370 nan 0.000 0.484 342 L N 0.853 122.070 121.223 -0.011 0.000 2.017 342 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 342 L C 1.938 178.843 176.870 0.058 0.000 1.073 342 L CA 1.334 56.169 54.840 -0.009 0.000 0.745 342 L CB -0.462 41.631 42.059 0.057 0.000 0.894 342 L HN -0.087 nan 8.230 nan 0.000 0.432 343 I N -0.497 120.096 120.570 0.037 0.000 2.118 343 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 343 I C 2.583 178.721 176.117 0.035 0.000 1.070 343 I CA 1.646 62.985 61.300 0.065 0.000 1.327 343 I CB -1.771 36.196 38.000 -0.056 0.000 1.034 343 I HN 0.269 nan 8.210 nan 0.000 0.405 344 S N 0.139 115.877 115.700 0.062 0.000 2.368 344 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 344 S C 2.093 176.735 174.600 0.070 0.000 1.030 344 S CA 1.345 59.631 58.200 0.144 0.000 0.999 344 S CB -0.210 63.147 63.200 0.261 0.000 0.844 344 S HN 0.298 nan 8.310 nan 0.000 0.459 345 R N 1.470 121.980 120.500 0.016 0.000 2.092 345 R HA 0.138 4.478 4.340 -0.000 0.000 0.231 345 R C 1.952 178.219 176.300 -0.054 0.000 1.119 345 R CA 1.126 57.209 56.100 -0.029 0.000 0.970 345 R CB -0.811 29.437 30.300 -0.087 0.000 0.864 345 R HN 0.390 nan 8.270 nan 0.000 0.440 346 L N -0.333 120.850 121.223 -0.067 0.000 2.083 346 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 346 L C 2.218 178.966 176.870 -0.202 0.000 1.083 346 L CA 1.298 56.048 54.840 -0.149 0.000 0.752 346 L CB -0.355 41.569 42.059 -0.225 0.000 0.899 346 L HN 0.191 nan 8.230 nan 0.000 0.433 347 I N -0.393 120.077 120.570 -0.167 0.000 2.202 347 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 347 I C 2.433 178.504 176.117 -0.077 0.000 1.091 347 I CA 1.291 62.487 61.300 -0.173 0.000 1.368 347 I CB -0.280 37.539 38.000 -0.301 0.000 1.058 347 I HN 0.238 nan 8.210 nan 0.000 0.410 348 E N 0.839 121.032 120.200 -0.011 0.000 2.058 348 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 348 E C 2.298 178.880 176.600 -0.031 0.000 0.997 348 E CA 1.341 57.746 56.400 0.008 0.000 0.801 348 E CB -0.268 29.445 29.700 0.022 0.000 0.746 348 E HN 0.441 nan 8.360 nan 0.000 0.450 349 L N 0.644 121.833 121.223 -0.056 0.000 2.079 349 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 349 L C 2.584 179.402 176.870 -0.087 0.000 1.081 349 L CA 1.094 55.897 54.840 -0.062 0.000 0.752 349 L CB -0.511 41.512 42.059 -0.060 0.000 0.896 349 L HN 0.167 nan 8.230 nan 0.000 0.433 350 A N 0.051 122.796 122.820 -0.125 0.000 1.877 350 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 350 A C 2.252 179.769 177.584 -0.112 0.000 1.186 350 A CA 1.534 53.471 52.037 -0.167 0.000 0.620 350 A CB -0.671 18.210 19.000 -0.198 0.000 0.822 350 A HN 0.360 nan 8.150 nan 0.000 0.443 351 L N -0.987 120.197 121.223 -0.066 0.000 2.027 351 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 351 L C 2.613 179.492 176.870 0.015 0.000 1.074 351 L CA 1.551 56.382 54.840 -0.016 0.000 0.745 351 L CB -0.693 41.365 42.059 -0.003 0.000 0.898 351 L HN 0.460 nan 8.230 nan 0.000 0.433 352 E N -0.052 120.144 120.200 -0.006 0.000 2.070 352 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 352 E C 2.346 178.938 176.600 -0.013 0.000 1.004 352 E CA 1.296 57.692 56.400 -0.006 0.000 0.805 352 E CB -0.094 29.598 29.700 -0.014 0.000 0.744 352 E HN 0.298 nan 8.360 nan 0.000 0.451 353 R N -0.351 120.129 120.500 -0.034 0.000 2.073 353 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 353 R C 2.379 178.649 176.300 -0.052 0.000 1.134 353 R CA 1.682 57.746 56.100 -0.059 0.000 0.952 353 R CB -0.239 29.995 30.300 -0.110 0.000 0.850 353 R HN 0.263 nan 8.270 nan 0.000 0.433 354 H N -0.454 118.539 119.070 -0.129 0.000 2.352 354 H HA -0.067 4.489 4.556 0.000 0.000 0.299 354 H C 1.694 176.987 175.328 -0.058 0.000 1.097 354 H CA 2.359 58.343 56.048 -0.106 0.000 1.311 354 H CB -0.014 29.686 29.762 -0.103 0.000 1.377 354 H HN 0.081 nan 8.280 nan 0.000 0.504 355 T N -0.110 114.461 114.554 0.028 0.000 2.777 355 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 355 T C 2.200 176.866 174.700 -0.057 0.000 1.040 355 T CA 1.148 63.242 62.100 -0.010 0.000 1.141 355 T CB -0.589 68.295 68.868 0.026 0.000 0.868 355 T HN 0.544 nan 8.240 nan 0.000 0.444 356 A N 2.106 124.895 122.820 -0.052 0.000 1.969 356 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 356 A C 2.207 179.746 177.584 -0.076 0.000 1.169 356 A CA 1.302 53.307 52.037 -0.053 0.000 0.635 356 A CB -0.504 18.472 19.000 -0.040 0.000 0.810 356 A HN 0.356 nan 8.150 nan 0.000 0.445 357 N N 0.904 119.535 118.700 -0.116 0.000 2.142 357 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 357 N C 1.229 176.653 175.510 -0.145 0.000 1.023 357 N CA 1.282 54.252 53.050 -0.135 0.000 0.852 357 N CB -0.511 37.869 38.487 -0.177 0.000 0.998 357 N HN 0.441 nan 8.380 nan 0.000 0.424 358 N N 0.916 119.499 118.700 -0.195 0.000 2.381 358 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 358 N C 1.343 176.803 175.510 -0.084 0.000 1.025 358 N CA 0.703 53.664 53.050 -0.148 0.000 0.888 358 N CB -0.185 38.208 38.487 -0.158 0.000 0.965 358 N HN 0.237 nan 8.380 nan 0.000 0.438 359 A N 0.725 123.503 122.820 -0.069 0.000 2.067 359 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 359 A C 1.037 178.598 177.584 -0.039 0.000 1.156 359 A CA 0.080 52.090 52.037 -0.045 0.000 0.683 359 A CB -0.263 18.715 19.000 -0.036 0.000 0.808 359 A HN 0.168 nan 8.150 nan 0.000 0.455 360 L N 1.017 122.213 121.223 -0.044 0.000 2.453 360 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 360 L C 0.252 177.105 176.870 -0.028 0.000 1.182 360 L CA -0.139 54.681 54.840 -0.033 0.000 0.858 360 L CB 0.503 42.541 42.059 -0.035 0.000 1.120 360 L HN 0.260 nan 8.230 nan 0.000 0.474 361 K N 0.896 121.283 120.400 -0.021 0.000 2.258 361 K HA 0.106 4.426 4.320 -0.000 0.000 0.264 361 K C 0.880 177.472 176.600 -0.014 0.000 1.007 361 K CA 0.170 56.447 56.287 -0.017 0.000 0.941 361 K CB 0.826 33.318 32.500 -0.013 0.000 0.966 361 K HN 0.713 nan 8.250 nan 0.000 0.480 362 T N -3.331 111.216 114.554 -0.011 0.000 2.971 362 T HA 0.023 4.373 4.350 -0.000 0.000 0.252 362 T C 0.733 175.430 174.700 -0.005 0.000 1.022 362 T CA -0.012 62.084 62.100 -0.007 0.000 0.980 362 T CB 0.137 69.002 68.868 -0.004 0.000 1.044 362 T HN 0.692 nan 8.240 nan 0.000 0.501 363 T N -0.846 113.704 114.554 -0.005 0.000 2.831 363 T HA 0.762 5.112 4.350 -0.000 0.000 0.287 363 T C -0.360 174.337 174.700 -0.005 0.000 1.070 363 T CA -0.989 61.108 62.100 -0.004 0.000 1.010 363 T CB 1.681 70.547 68.868 -0.003 0.000 1.264 363 T HN -0.000 nan 8.240 nan 0.000 0.532 364 M N 0.000 119.598 119.600 -0.004 0.000 2.572 364 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 364 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 364 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 364 M HN 0.000 nan 8.290 nan 0.000 0.411