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 1w3n_1_B DATA FIRST_RESID 2 DATA SEQUENCE PEIITPIITP FTKDNRIDKE KLKIHAENLI RKGIDKLFVN GTTGLGPSLS DATA SEQUENCE PEEKLENLKA VYDVTNKIIF QVGGLNLDDA IRLAKLSKDF DIVGIASYAP DATA SEQUENCE YYYPRMSEKH LVKYFKTLcE VSPHPVYLYN YPTATGKDID AKVAKEIGcF DATA SEQUENCE TGVKDTIENI IHTLDYKRLN PNMLVYSGSD MLIATVASTG LDGNVAAGSN DATA SEQUENCE YLPEVTVTIK KLAMERKIDE ALKLQFLHDE VIEASRIFGS LSSNYVLTKY DATA SEQUENCE FQGYDLGYPR PPIFPLDDEE ERQLIKKVEG IRAKLVELKI LKE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.329 177.300 0.049 0.000 1.155 2 P CA 0.000 63.130 63.100 0.049 0.000 0.800 2 P CB 0.000 31.720 31.700 0.033 0.000 0.726 3 E N 0.007 120.257 120.200 0.083 0.000 2.336 3 E HA 0.615 4.964 4.350 -0.002 0.000 0.267 3 E C -0.595 175.979 176.600 -0.043 0.000 0.906 3 E CA -1.005 55.407 56.400 0.020 0.000 0.781 3 E CB 1.813 31.530 29.700 0.029 0.000 1.261 3 E HN 0.230 nan 8.360 nan 0.000 0.436 4 I N 2.705 123.220 120.570 -0.092 0.000 2.339 4 I HA 0.381 4.550 4.170 -0.002 0.000 0.290 4 I C -0.275 175.733 176.117 -0.182 0.000 0.994 4 I CA -0.411 60.808 61.300 -0.135 0.000 1.191 4 I CB 0.677 38.602 38.000 -0.126 0.000 1.343 4 I HN 0.465 nan 8.210 nan 0.000 0.458 5 I N 5.217 125.637 120.570 -0.250 0.000 2.433 5 I HA 0.274 4.443 4.170 -0.002 0.000 0.292 5 I C 0.106 176.100 176.117 -0.205 0.000 1.001 5 I CA -0.450 60.690 61.300 -0.267 0.000 1.119 5 I CB 2.170 39.908 38.000 -0.437 0.000 1.289 5 I HN 0.449 nan 8.210 nan 0.000 0.438 6 T N 7.347 121.815 114.554 -0.144 0.000 2.744 6 T HA 0.286 4.635 4.350 -0.002 0.000 0.291 6 T C -2.444 172.241 174.700 -0.026 0.000 0.957 6 T CA -1.258 60.781 62.100 -0.101 0.000 1.002 6 T CB 0.993 69.795 68.868 -0.110 0.000 0.919 6 T HN 0.358 nan 8.240 nan 0.000 0.468 7 P HA 0.305 nan 4.420 nan 0.000 0.266 7 P C -0.131 177.224 177.300 0.092 0.000 1.586 7 P CA -0.462 62.726 63.100 0.147 0.000 1.088 7 P CB 0.022 31.825 31.700 0.173 0.000 1.584 8 I N 4.301 124.906 120.570 0.060 0.000 2.588 8 I HA 0.092 4.261 4.170 -0.002 0.000 0.283 8 I C 0.587 176.761 176.117 0.094 0.000 1.119 8 I CA -0.627 60.715 61.300 0.071 0.000 1.419 8 I CB 0.489 38.496 38.000 0.011 0.000 1.394 8 I HN 0.192 nan 8.210 nan 0.000 0.562 9 I N 6.504 127.143 120.570 0.114 0.000 2.752 9 I HA -0.029 4.140 4.170 -0.002 0.000 0.287 9 I C 0.375 176.489 176.117 -0.006 0.000 1.188 9 I CA 0.518 61.808 61.300 -0.016 0.000 1.427 9 I CB 0.485 38.324 38.000 -0.267 0.000 1.365 9 I HN 0.546 nan 8.210 nan 0.000 0.585 10 T N 7.779 122.339 114.554 0.010 0.000 2.738 10 T HA 0.289 4.638 4.350 -0.002 0.000 0.298 10 T C -2.356 172.257 174.700 -0.144 0.000 0.962 10 T CA -1.194 60.831 62.100 -0.125 0.000 0.972 10 T CB 0.682 69.414 68.868 -0.226 0.000 0.928 10 T HN 0.354 nan 8.240 nan 0.000 0.474 11 P HA 0.433 nan 4.420 nan 0.000 0.285 11 P C -1.055 176.163 177.300 -0.137 0.000 1.259 11 P CA -0.523 62.624 63.100 0.079 0.000 0.794 11 P CB 0.527 32.264 31.700 0.062 0.000 0.940 12 F N 0.241 120.337 119.950 0.244 0.000 2.522 12 F HA 0.389 4.915 4.527 -0.002 0.000 0.324 12 F C 1.464 177.415 175.800 0.252 0.000 1.077 12 F CA -0.306 57.809 58.000 0.191 0.000 0.944 12 F CB 1.337 40.427 39.000 0.151 0.000 1.175 12 F HN 0.210 nan 8.300 nan 0.000 0.468 13 T N -1.827 112.948 114.554 0.369 0.000 2.788 13 T HA 0.165 4.514 4.350 -0.002 0.000 0.287 13 T C 1.221 176.044 174.700 0.205 0.000 1.007 13 T CA -0.728 61.553 62.100 0.302 0.000 1.005 13 T CB 0.914 69.883 68.868 0.168 0.000 1.012 13 T HN 0.722 nan 8.240 nan 0.000 0.530 14 K N 0.487 120.898 120.400 0.017 0.000 2.127 14 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 14 K C 1.253 177.722 176.600 -0.217 0.000 1.047 14 K CA 1.943 57.986 56.287 -0.406 0.000 0.927 14 K CB -0.279 32.085 32.500 -0.226 0.000 0.716 14 K HN 0.843 nan 8.250 nan 0.000 0.450 15 D N -0.758 119.606 120.400 -0.061 0.000 2.370 15 D HA -0.046 4.593 4.640 -0.002 0.000 0.230 15 D C -0.294 176.011 176.300 0.010 0.000 1.143 15 D CA -0.088 53.893 54.000 -0.032 0.000 0.834 15 D CB -0.421 40.373 40.800 -0.009 0.000 0.944 15 D HN 0.100 nan 8.370 nan 0.000 0.504 16 N N 0.148 118.867 118.700 0.032 0.000 2.754 16 N HA -0.211 4.528 4.740 -0.002 0.000 0.248 16 N C -1.124 174.510 175.510 0.206 0.000 1.093 16 N CA 0.532 53.622 53.050 0.067 0.000 0.699 16 N CB -0.980 37.476 38.487 -0.053 0.000 1.016 16 N HN 0.452 nan 8.380 nan 0.000 0.552 17 R N -0.226 120.422 120.500 0.248 0.000 2.873 17 R HA 0.605 4.944 4.340 -0.002 0.000 0.264 17 R C 0.347 176.790 176.300 0.238 0.000 1.026 17 R CA -0.954 55.290 56.100 0.239 0.000 1.002 17 R CB 0.946 31.321 30.300 0.126 0.000 1.174 17 R HN 0.137 nan 8.270 nan 0.000 0.488 18 I N 1.412 122.037 120.570 0.092 0.000 2.683 18 I HA -0.094 4.075 4.170 -0.002 0.000 0.286 18 I C 0.261 176.356 176.117 -0.037 0.000 1.175 18 I CA 0.568 61.795 61.300 -0.121 0.000 1.429 18 I CB 0.293 38.211 38.000 -0.136 0.000 1.371 18 I HN 0.406 nan 8.210 nan 0.000 0.569 19 D N 7.459 127.829 120.400 -0.050 0.000 2.468 19 D HA 0.066 4.705 4.640 -0.002 0.000 0.218 19 D C 0.988 177.278 176.300 -0.017 0.000 1.155 19 D CA -0.079 53.925 54.000 0.007 0.000 0.924 19 D CB 0.673 41.504 40.800 0.052 0.000 1.029 19 D HN 0.438 nan 8.370 nan 0.000 0.515 20 K N 1.614 122.006 120.400 -0.013 0.000 2.063 20 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 20 K C 1.416 178.007 176.600 -0.014 0.000 1.048 20 K CA 0.936 57.213 56.287 -0.017 0.000 0.928 20 K CB 0.390 32.886 32.500 -0.007 0.000 0.713 20 K HN 0.342 nan 8.250 nan 0.000 0.442 21 E N 0.992 121.188 120.200 -0.005 0.000 2.107 21 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 21 E C 1.819 178.405 176.600 -0.023 0.000 0.982 21 E CA 1.031 57.423 56.400 -0.012 0.000 0.809 21 E CB 0.015 29.713 29.700 -0.004 0.000 0.756 21 E HN 0.284 nan 8.360 nan 0.000 0.459 22 K N 0.749 121.144 120.400 -0.008 0.000 2.097 22 K HA -0.044 4.275 4.320 -0.002 0.000 0.206 22 K C 2.306 178.896 176.600 -0.016 0.000 1.049 22 K CA 0.533 56.814 56.287 -0.010 0.000 0.933 22 K CB -0.162 32.355 32.500 0.030 0.000 0.717 22 K HN 0.084 nan 8.250 nan 0.000 0.442 23 L N 1.499 122.716 121.223 -0.009 0.000 2.012 23 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 23 L C 2.104 178.969 176.870 -0.009 0.000 1.073 23 L CA 1.668 56.512 54.840 0.008 0.000 0.748 23 L CB -0.161 41.883 42.059 -0.025 0.000 0.891 23 L HN 0.184 nan 8.230 nan 0.000 0.431 24 K N -0.190 120.187 120.400 -0.038 0.000 2.057 24 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 24 K C 1.971 178.513 176.600 -0.096 0.000 1.049 24 K CA 1.477 57.729 56.287 -0.059 0.000 0.931 24 K CB -0.186 32.284 32.500 -0.051 0.000 0.714 24 K HN 0.305 nan 8.250 nan 0.000 0.440 25 I N 0.221 120.712 120.570 -0.132 0.000 2.226 25 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 25 I C 2.528 178.440 176.117 -0.341 0.000 1.100 25 I CA 1.275 62.428 61.300 -0.246 0.000 1.374 25 I CB -0.197 37.623 38.000 -0.300 0.000 1.057 25 I HN 0.217 nan 8.210 nan 0.000 0.413 26 H N 1.001 119.839 119.070 -0.387 0.000 2.299 26 H HA -0.088 4.467 4.556 -0.002 0.000 0.302 26 H C 2.161 177.428 175.328 -0.102 0.000 1.078 26 H CA 1.689 57.586 56.048 -0.253 0.000 1.323 26 H CB -0.289 29.456 29.762 -0.028 0.000 1.381 26 H HN 0.259 nan 8.280 nan 0.000 0.498 27 A N 0.710 123.424 122.820 -0.176 0.000 1.903 27 A HA -0.300 4.019 4.320 -0.002 0.000 0.219 27 A C 2.401 179.887 177.584 -0.164 0.000 1.191 27 A CA 2.226 54.146 52.037 -0.194 0.000 0.638 27 A CB -0.890 18.040 19.000 -0.117 0.000 0.823 27 A HN 0.721 nan 8.150 nan 0.000 0.451 28 E N -0.504 119.613 120.200 -0.138 0.000 2.031 28 E HA -0.270 4.079 4.350 -0.002 0.000 0.193 28 E C 2.026 178.567 176.600 -0.097 0.000 0.994 28 E CA 1.399 57.731 56.400 -0.112 0.000 0.800 28 E CB -0.241 29.394 29.700 -0.108 0.000 0.752 28 E HN 0.643 nan 8.360 nan 0.000 0.447 29 N N 0.228 118.868 118.700 -0.099 0.000 2.104 29 N HA -0.180 4.559 4.740 -0.002 0.000 0.190 29 N C 1.897 177.391 175.510 -0.027 0.000 1.024 29 N CA 1.344 54.383 53.050 -0.019 0.000 0.853 29 N CB -0.217 38.334 38.487 0.108 0.000 1.008 29 N HN 0.178 nan 8.380 nan 0.000 0.424 30 L N -0.076 121.086 121.223 -0.102 0.000 2.012 30 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 30 L C 2.122 178.934 176.870 -0.097 0.000 1.073 30 L CA 0.740 55.505 54.840 -0.125 0.000 0.748 30 L CB -0.514 41.405 42.059 -0.233 0.000 0.891 30 L HN 0.248 nan 8.230 nan 0.000 0.431 31 I N -0.031 120.478 120.570 -0.101 0.000 2.208 31 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 31 I C 2.662 178.742 176.117 -0.062 0.000 1.097 31 I CA 1.592 62.843 61.300 -0.083 0.000 1.363 31 I CB -1.086 36.863 38.000 -0.085 0.000 1.051 31 I HN 0.296 nan 8.210 nan 0.000 0.413 32 R N 0.595 121.064 120.500 -0.052 0.000 2.148 32 R HA -0.106 4.233 4.340 -0.002 0.000 0.227 32 R C 1.719 178.001 176.300 -0.029 0.000 1.103 32 R CA 0.810 56.888 56.100 -0.036 0.000 0.983 32 R CB -0.110 30.175 30.300 -0.026 0.000 0.874 32 R HN 0.326 nan 8.270 nan 0.000 0.451 33 K N -0.591 119.791 120.400 -0.031 0.000 2.417 33 K HA 0.096 4.415 4.320 -0.002 0.000 0.196 33 K C 0.442 177.015 176.600 -0.046 0.000 1.023 33 K CA 0.463 56.732 56.287 -0.029 0.000 1.122 33 K CB 1.048 33.538 32.500 -0.016 0.000 0.850 33 K HN 0.363 nan 8.250 nan 0.000 0.521 34 G N 1.294 110.063 108.800 -0.052 0.000 2.159 34 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.227 34 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.227 34 G C 0.069 174.928 174.900 -0.068 0.000 0.986 34 G CA -0.607 44.460 45.100 -0.055 0.000 0.651 34 G HN 0.119 nan 8.290 nan 0.000 0.523 35 I N 1.900 122.422 120.570 -0.080 0.000 2.648 35 I HA 0.120 4.289 4.170 -0.002 0.000 0.284 35 I C 1.245 177.308 176.117 -0.090 0.000 1.153 35 I CA 0.056 61.298 61.300 -0.096 0.000 1.426 35 I CB 0.537 38.469 38.000 -0.113 0.000 1.381 35 I HN 0.111 nan 8.210 nan 0.000 0.571 36 D N 5.553 125.897 120.400 -0.094 0.000 2.103 36 D HA -0.018 4.621 4.640 -0.002 0.000 0.199 36 D C 0.445 176.691 176.300 -0.091 0.000 0.978 36 D CA 1.424 55.374 54.000 -0.082 0.000 0.829 36 D CB 0.517 41.271 40.800 -0.076 0.000 0.981 36 D HN 0.524 nan 8.370 nan 0.000 0.464 37 K N -0.236 120.092 120.400 -0.121 0.000 2.536 37 K HA 0.540 4.859 4.320 -0.002 0.000 0.269 37 K C -1.078 175.449 176.600 -0.122 0.000 0.965 37 K CA -0.598 55.616 56.287 -0.121 0.000 0.860 37 K CB 2.674 35.082 32.500 -0.154 0.000 1.423 37 K HN -0.154 nan 8.250 nan 0.000 0.438 38 L N 1.986 123.152 121.223 -0.095 0.000 2.313 38 L HA 0.485 4.824 4.340 -0.002 0.000 0.283 38 L C -0.878 175.976 176.870 -0.028 0.000 1.013 38 L CA -0.835 53.962 54.840 -0.071 0.000 0.816 38 L CB 0.851 42.860 42.059 -0.084 0.000 1.236 38 L HN 0.483 nan 8.230 nan 0.000 0.419 39 F N 4.295 124.135 119.950 -0.185 0.000 2.371 39 F HA 0.491 5.017 4.527 -0.002 0.000 0.363 39 F C -0.309 175.428 175.800 -0.104 0.000 1.122 39 F CA -0.510 57.376 58.000 -0.190 0.000 1.129 39 F CB 1.013 39.854 39.000 -0.265 0.000 1.173 39 F HN 0.053 nan 8.300 nan 0.000 0.489 40 V N 6.902 126.554 119.914 -0.437 0.000 2.435 40 V HA 0.291 4.410 4.120 -0.002 0.000 0.290 40 V C -0.277 175.642 176.094 -0.292 0.000 1.030 40 V CA -0.939 61.218 62.300 -0.239 0.000 0.881 40 V CB 1.403 33.163 31.823 -0.107 0.000 0.983 40 V HN 0.850 nan 8.190 nan 0.000 0.445 41 N N 2.217 120.833 118.700 -0.139 0.000 2.815 41 N HA -0.128 4.611 4.740 -0.002 0.000 0.249 41 N C 0.366 175.835 175.510 -0.067 0.000 1.114 41 N CA 1.047 54.060 53.050 -0.062 0.000 0.717 41 N CB -1.105 37.349 38.487 -0.055 0.000 1.074 41 N HN 0.941 nan 8.380 nan 0.000 0.555 42 G N -0.545 108.224 108.800 -0.052 0.000 2.535 42 G HA2 0.354 4.313 3.960 -0.002 0.000 0.282 42 G HA3 0.354 4.313 3.960 -0.002 0.000 0.282 42 G C 1.107 176.271 174.900 0.441 0.000 1.350 42 G CA 0.485 45.750 45.100 0.275 0.000 1.039 42 G HN 0.078 nan 8.290 nan 0.000 0.509 43 T N 0.104 115.026 114.554 0.613 0.000 2.684 43 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 43 T C 2.632 177.525 174.700 0.321 0.000 1.036 43 T CA 2.143 64.524 62.100 0.470 0.000 1.148 43 T CB -0.513 68.703 68.868 0.581 0.000 0.863 43 T HN 0.452 nan 8.240 nan 0.000 0.436 44 T N 0.938 115.664 114.554 0.288 0.000 2.833 44 T HA -0.020 4.329 4.350 -0.002 0.000 0.269 44 T C 1.947 176.767 174.700 0.201 0.000 1.054 44 T CA 1.237 63.467 62.100 0.217 0.000 1.135 44 T CB -0.474 68.493 68.868 0.166 0.000 0.869 44 T HN 0.523 nan 8.240 nan 0.000 0.466 45 G N 0.439 109.358 108.800 0.198 0.000 3.233 45 G HA2 0.349 4.308 3.960 -0.002 0.000 0.227 45 G HA3 0.349 4.308 3.960 -0.002 0.000 0.227 45 G C 0.529 175.575 174.900 0.243 0.000 1.175 45 G CA -0.407 44.799 45.100 0.176 0.000 0.781 45 G HN 0.546 nan 8.290 nan 0.000 0.542 46 L N -0.648 120.732 121.223 0.262 0.000 3.717 46 L HA -0.239 4.100 4.340 -0.002 0.000 0.414 46 L C 2.177 179.189 176.870 0.236 0.000 1.228 46 L CA -0.080 54.909 54.840 0.250 0.000 0.918 46 L CB -1.790 40.456 42.059 0.312 0.000 1.865 46 L HN 0.331 nan 8.230 nan 0.000 0.922 47 G N 0.592 109.541 108.800 0.249 0.000 2.469 47 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.219 47 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.219 47 G C -0.528 174.528 174.900 0.260 0.000 1.150 47 G CA 1.418 46.672 45.100 0.257 0.000 0.763 47 G HN 0.435 nan 8.290 nan 0.000 0.561 48 P HA 0.008 nan 4.420 nan 0.000 0.221 48 P C 1.774 179.104 177.300 0.050 0.000 1.145 48 P CA 1.228 64.356 63.100 0.045 0.000 0.795 48 P CB 0.072 31.567 31.700 -0.341 0.000 0.775 49 S N -1.236 114.501 115.700 0.063 0.000 2.593 49 S HA 0.110 4.579 4.470 -0.002 0.000 0.217 49 S C 0.733 175.395 174.600 0.103 0.000 0.966 49 S CA 0.216 58.444 58.200 0.046 0.000 0.914 49 S CB -0.409 62.796 63.200 0.010 0.000 0.776 49 S HN 0.106 nan 8.310 nan 0.000 0.523 50 L N 2.589 123.906 121.223 0.158 0.000 2.307 50 L HA 0.381 4.720 4.340 -0.002 0.000 0.282 50 L C 0.707 177.659 176.870 0.137 0.000 1.051 50 L CA -0.696 54.248 54.840 0.173 0.000 0.804 50 L CB 1.192 43.363 42.059 0.188 0.000 1.197 50 L HN 0.150 nan 8.230 nan 0.000 0.431 51 S N 2.470 118.240 115.700 0.117 0.000 2.596 51 S HA 0.217 4.686 4.470 -0.002 0.000 0.260 51 S C -1.825 172.834 174.600 0.099 0.000 1.336 51 S CA -1.056 57.202 58.200 0.097 0.000 0.993 51 S CB 0.530 63.778 63.200 0.079 0.000 0.923 51 S HN 0.452 nan 8.310 nan 0.000 0.567 52 P HA -0.137 nan 4.420 nan 0.000 0.216 52 P C 1.415 178.769 177.300 0.090 0.000 1.153 52 P CA 1.447 64.597 63.100 0.084 0.000 0.858 52 P CB -0.021 31.721 31.700 0.069 0.000 0.789 53 E N 0.657 120.904 120.200 0.079 0.000 2.110 53 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 53 E C 1.900 178.544 176.600 0.074 0.000 0.988 53 E CA 1.521 57.964 56.400 0.072 0.000 0.804 53 E CB -0.762 28.974 29.700 0.060 0.000 0.745 53 E HN 0.279 nan 8.360 nan 0.000 0.458 54 E N -0.017 120.234 120.200 0.086 0.000 2.106 54 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 54 E C 2.030 178.682 176.600 0.085 0.000 0.984 54 E CA 0.921 57.374 56.400 0.088 0.000 0.806 54 E CB -0.005 29.768 29.700 0.123 0.000 0.750 54 E HN 0.192 nan 8.360 nan 0.000 0.458 55 K N 0.445 120.913 120.400 0.114 0.000 2.063 55 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 55 K C 2.198 178.917 176.600 0.199 0.000 1.048 55 K CA 0.903 57.283 56.287 0.156 0.000 0.928 55 K CB -0.152 32.431 32.500 0.137 0.000 0.713 55 K HN 0.061 nan 8.250 nan 0.000 0.442 56 L N 1.704 123.013 121.223 0.145 0.000 2.072 56 L HA -0.133 4.206 4.340 -0.002 0.000 0.205 56 L C 2.301 179.122 176.870 -0.080 0.000 1.079 56 L CA 1.694 56.548 54.840 0.024 0.000 0.752 56 L CB -0.368 41.724 42.059 0.054 0.000 0.906 56 L HN 0.173 nan 8.230 nan 0.000 0.436 57 E N -0.778 119.414 120.200 -0.013 0.000 2.118 57 E HA -0.275 4.074 4.350 -0.002 0.000 0.195 57 E C 1.786 178.354 176.600 -0.054 0.000 0.992 57 E CA 1.354 57.740 56.400 -0.023 0.000 0.804 57 E CB -0.055 29.650 29.700 0.009 0.000 0.741 57 E HN 0.528 nan 8.360 nan 0.000 0.458 58 N N 0.636 119.306 118.700 -0.049 0.000 2.084 58 N HA -0.162 4.577 4.740 -0.002 0.000 0.190 58 N C 1.839 177.270 175.510 -0.131 0.000 1.030 58 N CA 0.936 53.946 53.050 -0.066 0.000 0.849 58 N CB -0.455 38.014 38.487 -0.031 0.000 1.012 58 N HN 0.212 nan 8.380 nan 0.000 0.423 59 L N 1.695 122.766 121.223 -0.253 0.000 2.012 59 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 59 L C 1.780 178.438 176.870 -0.353 0.000 1.073 59 L CA 1.846 56.380 54.840 -0.510 0.000 0.748 59 L CB -0.535 40.813 42.059 -1.185 0.000 0.891 59 L HN 0.043 nan 8.230 nan 0.000 0.431 60 K N -0.506 119.740 120.400 -0.256 0.000 2.057 60 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 60 K C 2.093 178.727 176.600 0.056 0.000 1.049 60 K CA 1.361 57.639 56.287 -0.014 0.000 0.931 60 K CB -0.437 32.087 32.500 0.041 0.000 0.714 60 K HN 0.503 nan 8.250 nan 0.000 0.440 61 A N 1.020 123.838 122.820 -0.003 0.000 1.898 61 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 61 A C 2.370 179.957 177.584 0.005 0.000 1.181 61 A CA 1.320 53.360 52.037 0.004 0.000 0.620 61 A CB -0.569 18.418 19.000 -0.021 0.000 0.819 61 A HN 0.071 nan 8.150 nan 0.000 0.442 62 V N -1.652 118.253 119.914 -0.016 0.000 2.427 62 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 62 V C 2.309 178.417 176.094 0.024 0.000 1.051 62 V CA 1.809 64.096 62.300 -0.021 0.000 1.048 62 V CB -1.001 30.790 31.823 -0.053 0.000 0.666 62 V HN 0.678 nan 8.190 nan 0.000 0.456 63 Y N 1.545 121.799 120.300 -0.076 0.000 2.315 63 Y HA -0.258 4.291 4.550 -0.002 0.000 0.288 63 Y C 2.201 178.101 175.900 0.001 0.000 1.154 63 Y CA 1.673 59.763 58.100 -0.016 0.000 1.229 63 Y CB -0.343 38.169 38.460 0.086 0.000 0.980 63 Y HN 0.343 nan 8.280 nan 0.000 0.540 64 D N -1.125 119.294 120.400 0.031 0.000 2.265 64 D HA -0.151 4.488 4.640 -0.002 0.000 0.208 64 D C 2.105 178.343 176.300 -0.104 0.000 0.977 64 D CA 1.305 55.280 54.000 -0.043 0.000 0.871 64 D CB 0.017 40.814 40.800 -0.006 0.000 0.925 64 D HN 0.311 nan 8.370 nan 0.000 0.485 65 V N -1.405 118.447 119.914 -0.105 0.000 2.788 65 V HA 0.121 4.240 4.120 -0.002 0.000 0.241 65 V C 0.950 176.961 176.094 -0.137 0.000 1.083 65 V CA 0.753 62.988 62.300 -0.108 0.000 1.103 65 V CB 0.970 32.740 31.823 -0.089 0.000 0.800 65 V HN 0.124 nan 8.190 nan 0.000 0.476 66 T N -0.383 114.075 114.554 -0.159 0.000 2.957 66 T HA 0.201 4.550 4.350 -0.002 0.000 0.336 66 T C -0.014 174.583 174.700 -0.172 0.000 1.462 66 T CA -0.023 61.984 62.100 -0.155 0.000 1.073 66 T CB 1.506 70.312 68.868 -0.103 0.000 1.319 66 T HN 0.493 nan 8.240 nan 0.000 0.485 67 N N 1.631 120.236 118.700 -0.159 0.000 2.336 67 N HA 0.083 4.822 4.740 -0.002 0.000 0.189 67 N C 0.155 175.680 175.510 0.025 0.000 1.113 67 N CA -0.588 52.440 53.050 -0.037 0.000 0.858 67 N CB 0.212 38.681 38.487 -0.030 0.000 0.970 67 N HN 0.137 nan 8.380 nan 0.000 0.471 68 K N 1.676 122.062 120.400 -0.024 0.000 2.480 68 K HA 0.245 4.564 4.320 -0.002 0.000 0.241 68 K C -0.699 175.875 176.600 -0.044 0.000 1.261 68 K CA 0.049 56.317 56.287 -0.030 0.000 1.193 68 K CB -0.091 32.381 32.500 -0.048 0.000 1.598 68 K HN 0.384 nan 8.250 nan 0.000 0.278 69 I N 1.977 122.529 120.570 -0.030 0.000 2.498 69 I HA 0.370 4.539 4.170 -0.002 0.000 0.290 69 I C -0.097 175.981 176.117 -0.066 0.000 1.032 69 I CA -0.854 60.415 61.300 -0.052 0.000 1.073 69 I CB 1.956 39.930 38.000 -0.042 0.000 1.251 69 I HN 0.076 nan 8.210 nan 0.000 0.426 70 I N 5.849 126.371 120.570 -0.081 0.000 2.339 70 I HA 0.240 4.409 4.170 -0.002 0.000 0.290 70 I C -0.909 175.147 176.117 -0.102 0.000 0.994 70 I CA -0.543 60.710 61.300 -0.079 0.000 1.191 70 I CB 1.361 39.294 38.000 -0.111 0.000 1.343 70 I HN 0.383 nan 8.210 nan 0.000 0.458 71 F N 7.219 127.028 119.950 -0.234 0.000 2.334 71 F HA 0.303 4.829 4.527 -0.002 0.000 0.367 71 F C 0.145 175.786 175.800 -0.265 0.000 1.115 71 F CA -0.651 57.185 58.000 -0.272 0.000 1.116 71 F CB 0.648 39.516 39.000 -0.221 0.000 1.230 71 F HN 0.408 nan 8.300 nan 0.000 0.484 72 Q N 5.072 124.578 119.800 -0.490 0.000 2.288 72 Q HA 0.324 4.663 4.340 -0.002 0.000 0.258 72 Q C 0.164 175.773 176.000 -0.652 0.000 0.957 72 Q CA 0.116 55.576 55.803 -0.571 0.000 0.919 72 Q CB 1.615 29.938 28.738 -0.693 0.000 1.185 72 Q HN 0.752 nan 8.270 nan 0.000 0.408 73 V N 1.375 120.963 119.914 -0.544 0.000 3.398 73 V HA 0.489 4.607 4.120 -0.002 0.000 0.298 73 V C 0.686 176.666 176.094 -0.190 0.000 1.496 73 V CA 0.273 62.269 62.300 -0.508 0.000 1.044 73 V CB 0.376 31.864 31.823 -0.559 0.000 0.880 73 V HN 0.553 nan 8.190 nan 0.000 0.443 74 G N -0.051 108.662 108.800 -0.146 0.000 2.651 74 G HA2 0.630 4.589 3.960 -0.002 0.000 0.260 74 G HA3 0.630 4.589 3.960 -0.002 0.000 0.260 74 G C 0.152 175.256 174.900 0.341 0.000 1.216 74 G CA 0.320 45.506 45.100 0.143 0.000 0.913 74 G HN 1.351 nan 8.290 nan 0.000 0.535 75 G N -1.862 107.129 108.800 0.319 0.000 2.321 75 G HA2 0.317 4.276 3.960 -0.002 0.000 0.296 75 G HA3 0.317 4.276 3.960 -0.002 0.000 0.296 75 G C -0.092 174.770 174.900 -0.064 0.000 1.287 75 G CA -0.774 44.438 45.100 0.187 0.000 0.846 75 G HN 0.664 nan 8.290 nan 0.000 0.508 76 L N 0.516 121.665 121.223 -0.124 0.000 2.628 76 L HA 0.318 4.657 4.340 -0.002 0.000 0.229 76 L C 0.540 177.398 176.870 -0.021 0.000 1.137 76 L CA -0.018 54.744 54.840 -0.130 0.000 0.909 76 L CB 0.161 42.144 42.059 -0.126 0.000 1.137 76 L HN 0.341 nan 8.230 nan 0.000 0.470 77 N N 0.888 119.599 118.700 0.019 0.000 2.564 77 N HA 0.145 4.884 4.740 -0.002 0.000 0.248 77 N C 0.662 176.205 175.510 0.055 0.000 0.986 77 N CA -0.149 52.919 53.050 0.029 0.000 0.921 77 N CB 1.538 40.042 38.487 0.028 0.000 1.136 77 N HN 0.116 nan 8.380 nan 0.000 0.509 78 L N 2.284 123.545 121.223 0.063 0.000 2.079 78 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 78 L C 0.834 177.715 176.870 0.017 0.000 1.081 78 L CA 1.485 56.368 54.840 0.070 0.000 0.752 78 L CB 0.082 42.174 42.059 0.055 0.000 0.896 78 L HN 0.474 nan 8.230 nan 0.000 0.433 79 D N 0.120 120.527 120.400 0.012 0.000 2.133 79 D HA -0.214 4.425 4.640 -0.002 0.000 0.195 79 D C 1.738 178.046 176.300 0.014 0.000 0.997 79 D CA 1.350 55.354 54.000 0.006 0.000 0.840 79 D CB -0.183 40.621 40.800 0.007 0.000 0.947 79 D HN 0.362 nan 8.370 nan 0.000 0.452 80 D N -0.189 120.226 120.400 0.024 0.000 2.183 80 D HA -0.021 4.618 4.640 -0.002 0.000 0.203 80 D C 1.947 178.261 176.300 0.023 0.000 0.969 80 D CA 0.973 54.991 54.000 0.031 0.000 0.842 80 D CB -0.134 40.691 40.800 0.042 0.000 0.957 80 D HN 0.156 nan 8.370 nan 0.000 0.484 81 A N 0.653 123.484 122.820 0.018 0.000 1.897 81 A HA -0.056 4.263 4.320 -0.002 0.000 0.215 81 A C 2.327 179.888 177.584 -0.038 0.000 1.181 81 A CA 0.505 52.534 52.037 -0.013 0.000 0.620 81 A CB -0.599 18.408 19.000 0.011 0.000 0.821 81 A HN 0.145 nan 8.150 nan 0.000 0.443 82 I N -0.736 119.812 120.570 -0.036 0.000 2.151 82 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 82 I C 2.758 178.879 176.117 0.006 0.000 1.080 82 I CA 1.884 63.167 61.300 -0.028 0.000 1.339 82 I CB -0.374 37.609 38.000 -0.028 0.000 1.039 82 I HN 0.372 nan 8.210 nan 0.000 0.409 83 R N 1.125 121.636 120.500 0.018 0.000 2.073 83 R HA -0.169 4.170 4.340 -0.002 0.000 0.234 83 R C 2.382 178.725 176.300 0.071 0.000 1.134 83 R CA 1.510 57.635 56.100 0.041 0.000 0.952 83 R CB -0.224 30.100 30.300 0.041 0.000 0.850 83 R HN 0.339 nan 8.270 nan 0.000 0.433 84 L N -0.005 121.254 121.223 0.061 0.000 2.083 84 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 84 L C 2.689 179.660 176.870 0.168 0.000 1.083 84 L CA 1.230 56.141 54.840 0.118 0.000 0.752 84 L CB -0.542 41.508 42.059 -0.015 0.000 0.899 84 L HN 0.304 nan 8.230 nan 0.000 0.433 85 A N 0.213 123.072 122.820 0.065 0.000 1.898 85 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 85 A C 2.344 180.017 177.584 0.149 0.000 1.181 85 A CA 1.604 53.702 52.037 0.101 0.000 0.620 85 A CB -0.293 18.728 19.000 0.034 0.000 0.819 85 A HN 0.295 nan 8.150 nan 0.000 0.442 86 K N -0.421 120.040 120.400 0.102 0.000 2.097 86 K HA 0.077 4.396 4.320 -0.002 0.000 0.205 86 K C 1.735 178.410 176.600 0.125 0.000 1.050 86 K CA 0.980 57.320 56.287 0.088 0.000 0.938 86 K CB -0.307 32.225 32.500 0.053 0.000 0.718 86 K HN 0.430 nan 8.250 nan 0.000 0.442 87 L N 1.221 122.536 121.223 0.154 0.000 2.265 87 L HA -0.168 4.171 4.340 -0.002 0.000 0.215 87 L C 2.269 179.304 176.870 0.274 0.000 1.117 87 L CA 1.167 56.119 54.840 0.187 0.000 0.782 87 L CB -0.467 41.696 42.059 0.172 0.000 0.914 87 L HN 0.264 nan 8.230 nan 0.000 0.441 88 S N -0.923 114.954 115.700 0.296 0.000 2.561 88 S HA -0.151 4.318 4.470 -0.002 0.000 0.225 88 S C 1.839 176.738 174.600 0.498 0.000 0.977 88 S CA 0.420 58.824 58.200 0.340 0.000 0.926 88 S CB -0.162 63.276 63.200 0.397 0.000 0.769 88 S HN 0.370 nan 8.310 nan 0.000 0.533 89 K N 1.614 122.192 120.400 0.296 0.000 2.127 89 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 89 K C 0.644 177.320 176.600 0.126 0.000 1.047 89 K CA 1.967 58.333 56.287 0.132 0.000 0.927 89 K CB -0.289 32.233 32.500 0.037 0.000 0.716 89 K HN 0.313 nan 8.250 nan 0.000 0.450 90 D N -0.507 119.929 120.400 0.060 0.000 2.349 90 D HA 0.014 4.653 4.640 -0.002 0.000 0.224 90 D C -0.544 175.469 176.300 -0.477 0.000 1.029 90 D CA 0.498 54.375 54.000 -0.206 0.000 0.879 90 D CB 0.038 40.616 40.800 -0.370 0.000 0.906 90 D HN 0.066 nan 8.370 nan 0.000 0.528 91 F N 0.571 120.430 119.950 -0.152 0.000 2.444 91 F HA 0.177 4.703 4.527 -0.002 0.000 0.342 91 F C 0.772 176.534 175.800 -0.063 0.000 1.121 91 F CA -1.463 56.272 58.000 -0.443 0.000 0.997 91 F CB 1.361 39.872 39.000 -0.816 0.000 1.130 91 F HN -0.359 nan 8.300 nan 0.000 0.454 92 D N 5.036 125.604 120.400 0.281 0.000 2.688 92 D HA 0.200 4.839 4.640 -0.002 0.000 0.228 92 D C -0.127 176.319 176.300 0.243 0.000 1.116 92 D CA -0.000 54.175 54.000 0.292 0.000 1.023 92 D CB -0.456 40.497 40.800 0.255 0.000 1.100 92 D HN 0.448 nan 8.370 nan 0.000 0.487 93 I N -2.338 118.250 120.570 0.030 0.000 3.474 93 I HA 0.364 4.533 4.170 -0.002 0.000 0.294 93 I C 1.077 177.146 176.117 -0.080 0.000 1.185 93 I CA -1.105 60.173 61.300 -0.035 0.000 1.003 93 I CB 0.980 38.898 38.000 -0.136 0.000 1.327 93 I HN -0.212 nan 8.210 nan 0.000 0.541 94 V N 0.792 120.689 119.914 -0.029 0.000 2.488 94 V HA 0.260 4.379 4.120 -0.002 0.000 0.246 94 V C 1.055 177.238 176.094 0.147 0.000 1.046 94 V CA 1.577 63.909 62.300 0.054 0.000 1.053 94 V CB -0.686 31.147 31.823 0.017 0.000 0.679 94 V HN 1.054 nan 8.190 nan 0.000 0.458 95 G N -0.810 108.043 108.800 0.088 0.000 2.368 95 G HA2 0.495 4.454 3.960 -0.002 0.000 0.293 95 G HA3 0.495 4.454 3.960 -0.002 0.000 0.293 95 G C -1.366 173.667 174.900 0.222 0.000 1.467 95 G CA -0.295 44.981 45.100 0.293 0.000 0.804 95 G HN 0.300 nan 8.290 nan 0.000 0.535 96 I N -1.562 119.197 120.570 0.314 0.000 2.924 96 I HA 0.967 5.136 4.170 -0.002 0.000 0.316 96 I C 0.108 176.390 176.117 0.275 0.000 1.014 96 I CA -1.155 60.276 61.300 0.218 0.000 1.106 96 I CB 2.182 40.279 38.000 0.162 0.000 1.311 96 I HN 1.092 nan 8.210 nan 0.000 0.502 97 A N 2.283 125.183 122.820 0.133 0.000 2.587 97 A HA 0.774 5.093 4.320 -0.002 0.000 0.293 97 A C -0.975 176.698 177.584 0.149 0.000 1.087 97 A CA -0.515 51.674 52.037 0.254 0.000 0.692 97 A CB 1.749 20.969 19.000 0.367 0.000 1.291 97 A HN 0.831 nan 8.150 nan 0.000 0.407 98 S N -0.240 115.651 115.700 0.318 0.000 2.540 98 S HA 0.695 5.164 4.470 -0.002 0.000 0.275 98 S C -0.959 173.948 174.600 0.512 0.000 1.123 98 S CA -0.578 57.788 58.200 0.278 0.000 0.907 98 S CB 0.548 63.991 63.200 0.405 0.000 1.081 98 S HN 1.107 nan 8.310 nan 0.000 0.476 99 Y N 1.978 122.620 120.300 0.571 0.000 2.281 99 Y HA 0.735 5.284 4.550 -0.002 0.000 0.337 99 Y C 0.695 176.875 175.900 0.466 0.000 1.304 99 Y CA -1.077 57.276 58.100 0.422 0.000 1.465 99 Y CB -0.561 37.986 38.460 0.145 0.000 1.350 99 Y HN 0.732 nan 8.280 nan 0.000 0.575 100 A N 1.149 124.354 122.820 0.641 0.000 2.425 100 A HA 0.388 4.707 4.320 -0.002 0.000 0.242 100 A C -2.486 175.095 177.584 -0.005 0.000 1.077 100 A CA -1.595 50.626 52.037 0.307 0.000 0.781 100 A CB -0.904 18.306 19.000 0.349 0.000 1.020 100 A HN 0.639 nan 8.150 nan 0.000 0.494 101 P HA 0.156 nan 4.420 nan 0.000 0.260 101 P C -0.915 176.245 177.300 -0.234 0.000 1.185 101 P CA 0.808 63.618 63.100 -0.482 0.000 0.763 101 P CB -0.102 31.297 31.700 -0.502 0.000 0.776 102 Y N 2.481 122.722 120.300 -0.099 0.000 2.518 102 Y HA 0.400 4.949 4.550 -0.002 0.000 0.332 102 Y C 1.663 177.524 175.900 -0.065 0.000 1.276 102 Y CA -1.162 56.865 58.100 -0.121 0.000 1.418 102 Y CB -0.384 37.936 38.460 -0.232 0.000 1.527 102 Y HN 0.498 nan 8.280 nan 0.000 0.549 103 Y N -1.613 118.686 120.300 -0.001 0.000 2.734 103 Y HA -0.418 4.131 4.550 -0.002 0.000 0.481 103 Y C -0.421 175.333 175.900 -0.244 0.000 1.145 103 Y CA 1.237 59.214 58.100 -0.205 0.000 2.851 103 Y CB -1.760 36.471 38.460 -0.381 0.000 1.011 103 Y HN 0.603 nan 8.280 nan 0.000 0.572 104 Y N 4.759 125.194 120.300 0.224 0.000 2.537 104 Y HA 0.313 4.862 4.550 -0.002 0.000 0.339 104 Y C -1.859 174.039 175.900 -0.003 0.000 1.066 104 Y CA -1.586 56.587 58.100 0.121 0.000 1.357 104 Y CB 0.026 38.558 38.460 0.121 0.000 1.175 104 Y HN 0.031 nan 8.280 nan 0.000 0.525 105 P HA 0.212 nan 4.420 nan 0.000 0.276 105 P C -0.581 176.758 177.300 0.064 0.000 1.252 105 P CA -0.606 62.513 63.100 0.032 0.000 0.802 105 P CB 0.658 32.344 31.700 -0.023 0.000 1.035 106 R N -0.894 119.631 120.500 0.042 0.000 3.422 106 R HA -0.168 4.171 4.340 -0.002 0.000 0.267 106 R C -0.351 175.977 176.300 0.047 0.000 1.074 106 R CA 0.256 56.378 56.100 0.037 0.000 0.718 106 R CB -1.894 28.422 30.300 0.027 0.000 1.157 106 R HN 0.553 nan 8.270 nan 0.000 0.440 107 M N 0.824 120.465 119.600 0.067 0.000 2.217 107 M HA 0.086 4.565 4.480 -0.002 0.000 0.354 107 M C 1.130 177.459 176.300 0.049 0.000 1.225 107 M CA 0.260 55.605 55.300 0.075 0.000 1.137 107 M CB 1.245 33.905 32.600 0.100 0.000 1.576 107 M HN 0.221 nan 8.290 nan 0.000 0.461 108 S N 0.981 116.676 115.700 -0.009 0.000 2.585 108 S HA 0.072 4.541 4.470 -0.002 0.000 0.273 108 S C 0.892 175.507 174.600 0.025 0.000 1.339 108 S CA -0.658 57.508 58.200 -0.055 0.000 1.028 108 S CB 1.172 64.235 63.200 -0.228 0.000 0.906 108 S HN 0.870 nan 8.310 nan 0.000 0.528 109 E N 1.993 122.217 120.200 0.039 0.000 2.130 109 E HA -0.260 4.089 4.350 -0.002 0.000 0.196 109 E C 1.651 178.319 176.600 0.113 0.000 0.998 109 E CA 1.579 58.033 56.400 0.090 0.000 0.806 109 E CB -0.155 29.588 29.700 0.072 0.000 0.738 109 E HN 0.770 nan 8.360 nan 0.000 0.459 110 K N -0.746 119.690 120.400 0.059 0.000 2.057 110 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 110 K C 2.228 178.962 176.600 0.223 0.000 1.049 110 K CA 1.456 57.803 56.287 0.099 0.000 0.931 110 K CB -0.176 32.346 32.500 0.036 0.000 0.714 110 K HN 0.258 nan 8.250 nan 0.000 0.440 111 H N 0.636 119.749 119.070 0.072 0.000 2.389 111 H HA -0.015 4.540 4.556 -0.002 0.000 0.299 111 H C 1.988 177.382 175.328 0.111 0.000 1.081 111 H CA 0.918 57.007 56.048 0.069 0.000 1.345 111 H CB -0.252 29.530 29.762 0.033 0.000 1.393 111 H HN 0.079 nan 8.280 nan 0.000 0.520 112 L N -0.640 120.743 121.223 0.267 0.000 2.056 112 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 112 L C 2.458 179.579 176.870 0.419 0.000 1.078 112 L CA 0.563 55.580 54.840 0.295 0.000 0.749 112 L CB -0.356 41.890 42.059 0.311 0.000 0.901 112 L HN 0.079 nan 8.230 nan 0.000 0.433 113 V N 0.250 120.370 119.914 0.344 0.000 2.295 113 V HA -0.323 3.796 4.120 -0.002 0.000 0.246 113 V C 2.573 178.823 176.094 0.260 0.000 1.049 113 V CA 2.011 64.504 62.300 0.322 0.000 1.024 113 V CB -0.516 31.429 31.823 0.205 0.000 0.648 113 V HN 0.449 nan 8.190 nan 0.000 0.447 114 K N -0.895 119.626 120.400 0.202 0.000 2.097 114 K HA -0.246 4.073 4.320 -0.002 0.000 0.206 114 K C 2.233 178.892 176.600 0.097 0.000 1.049 114 K CA 1.819 58.181 56.287 0.126 0.000 0.933 114 K CB -0.355 32.208 32.500 0.105 0.000 0.717 114 K HN 0.534 nan 8.250 nan 0.000 0.442 115 Y N 0.516 120.806 120.300 -0.017 0.000 2.070 115 Y HA -0.272 4.277 4.550 -0.002 0.000 0.280 115 Y C 1.659 177.471 175.900 -0.146 0.000 1.148 115 Y CA 2.125 60.138 58.100 -0.144 0.000 1.125 115 Y CB -0.555 37.737 38.460 -0.280 0.000 0.975 115 Y HN 0.028 nan 8.280 nan 0.000 0.492 116 F N 0.462 120.481 119.950 0.116 0.000 2.186 116 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 116 F C 2.381 178.105 175.800 -0.128 0.000 1.090 116 F CA 1.597 59.603 58.000 0.009 0.000 1.307 116 F CB -0.292 38.868 39.000 0.267 0.000 1.019 116 F HN -0.057 nan 8.300 nan 0.000 0.489 117 K N -0.293 120.153 120.400 0.076 0.000 2.097 117 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 117 K C 1.971 178.540 176.600 -0.052 0.000 1.050 117 K CA 1.734 58.010 56.287 -0.019 0.000 0.938 117 K CB -0.543 31.957 32.500 0.001 0.000 0.718 117 K HN 0.193 nan 8.250 nan 0.000 0.442 118 T N 2.255 116.763 114.554 -0.076 0.000 2.684 118 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 118 T C 1.876 176.500 174.700 -0.127 0.000 1.036 118 T CA 1.135 63.173 62.100 -0.104 0.000 1.148 118 T CB -0.172 68.617 68.868 -0.132 0.000 0.863 118 T HN 0.130 nan 8.240 nan 0.000 0.436 119 L N 0.221 121.330 121.223 -0.190 0.000 2.093 119 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 119 L C 2.905 179.747 176.870 -0.046 0.000 1.085 119 L CA 0.780 55.536 54.840 -0.141 0.000 0.755 119 L CB -0.628 41.325 42.059 -0.177 0.000 0.904 119 L HN 0.384 nan 8.230 nan 0.000 0.435 120 c N 0.199 118.775 118.600 -0.040 0.000 2.413 120 c HA -0.172 4.397 4.570 -0.002 0.000 0.277 120 c C 2.586 176.654 174.090 -0.037 0.000 1.265 120 c CA 0.874 57.178 56.329 -0.041 0.000 1.752 120 c CB -0.772 41.676 42.510 -0.104 0.000 1.998 120 c HN 0.513 nan 8.230 nan 0.000 0.489 121 E N 0.379 120.553 120.200 -0.043 0.000 2.204 121 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 121 E C 1.885 178.470 176.600 -0.026 0.000 0.989 121 E CA 1.442 57.821 56.400 -0.034 0.000 0.824 121 E CB 0.007 29.686 29.700 -0.035 0.000 0.756 121 E HN 0.722 nan 8.360 nan 0.000 0.477 122 V N -2.374 117.525 119.914 -0.025 0.000 3.621 122 V HA 0.176 4.295 4.120 -0.002 0.000 0.285 122 V C 0.739 176.833 176.094 -0.000 0.000 1.346 122 V CA -0.417 61.875 62.300 -0.015 0.000 1.104 122 V CB 0.803 32.617 31.823 -0.016 0.000 0.913 122 V HN -0.048 nan 8.190 nan 0.000 0.432 123 S N 2.941 118.646 115.700 0.008 0.000 2.531 123 S HA 0.392 4.861 4.470 -0.002 0.000 0.279 123 S C -0.750 173.853 174.600 0.005 0.000 1.305 123 S CA -0.589 57.635 58.200 0.040 0.000 1.058 123 S CB 1.114 64.359 63.200 0.076 0.000 0.899 123 S HN 0.563 nan 8.310 nan 0.000 0.493 124 P HA 0.181 nan 4.420 nan 0.000 0.255 124 P C -0.373 176.693 177.300 -0.390 0.000 1.248 124 P CA 0.358 63.338 63.100 -0.201 0.000 0.807 124 P CB 0.128 31.679 31.700 -0.249 0.000 1.150 125 H N -0.707 118.422 119.070 0.099 0.000 2.907 125 H HA 0.411 4.966 4.556 -0.002 0.000 0.361 125 H C -2.447 172.954 175.328 0.123 0.000 1.194 125 H CA -2.201 53.920 56.048 0.122 0.000 1.152 125 H CB 0.765 30.624 29.762 0.161 0.000 1.867 125 H HN -0.195 nan 8.280 nan 0.000 0.561 126 P HA -0.043 nan 4.420 nan 0.000 0.266 126 P C -0.556 176.884 177.300 0.234 0.000 1.193 126 P CA 0.183 63.392 63.100 0.181 0.000 0.770 126 P CB 0.550 32.366 31.700 0.193 0.000 0.836 127 V N 4.159 124.145 119.914 0.121 0.000 2.448 127 V HA 0.311 4.430 4.120 -0.002 0.000 0.295 127 V C -0.571 175.640 176.094 0.196 0.000 1.025 127 V CA -0.413 62.036 62.300 0.249 0.000 0.859 127 V CB 0.793 32.762 31.823 0.242 0.000 0.988 127 V HN 0.375 nan 8.190 nan 0.000 0.431 128 Y N 3.876 124.348 120.300 0.287 0.000 2.360 128 Y HA 0.582 5.131 4.550 -0.002 0.000 0.337 128 Y C -0.023 175.893 175.900 0.027 0.000 1.039 128 Y CA -0.875 57.329 58.100 0.173 0.000 1.109 128 Y CB 1.772 40.332 38.460 0.166 0.000 1.201 128 Y HN 0.541 nan 8.280 nan 0.000 0.458 129 L N 4.815 125.828 121.223 -0.351 0.000 2.319 129 L HA 0.237 4.576 4.340 -0.002 0.000 0.280 129 L C -1.277 175.532 176.870 -0.102 0.000 1.099 129 L CA -0.476 53.946 54.840 -0.695 0.000 0.828 129 L CB -0.051 41.062 42.059 -1.577 0.000 1.150 129 L HN 0.546 nan 8.230 nan 0.000 0.442 130 Y N 5.341 125.634 120.300 -0.012 0.000 2.491 130 Y HA 0.399 4.948 4.550 -0.002 0.000 0.334 130 Y C -0.561 175.432 175.900 0.156 0.000 0.969 130 Y CA -1.474 56.688 58.100 0.102 0.000 1.241 130 Y CB 0.433 39.084 38.460 0.318 0.000 1.105 130 Y HN 0.798 nan 8.280 nan 0.000 0.503 131 N N 5.724 124.563 118.700 0.231 0.000 2.426 131 N HA 0.171 4.910 4.740 -0.002 0.000 0.257 131 N C -1.819 173.777 175.510 0.144 0.000 1.002 131 N CA -0.100 53.038 53.050 0.147 0.000 0.942 131 N CB 0.185 38.772 38.487 0.167 0.000 1.112 131 N HN 0.701 nan 8.380 nan 0.000 0.499 132 Y N 5.576 125.823 120.300 -0.089 0.000 2.563 132 Y HA 0.316 4.865 4.550 -0.002 0.000 0.351 132 Y C -2.093 173.767 175.900 -0.066 0.000 1.087 132 Y CA -2.130 55.898 58.100 -0.120 0.000 1.272 132 Y CB 1.536 39.792 38.460 -0.340 0.000 1.095 132 Y HN 0.582 nan 8.280 nan 0.000 0.620 133 P HA -0.156 nan 4.420 nan 0.000 0.215 133 P C 1.511 178.812 177.300 0.002 0.000 1.157 133 P CA 1.914 65.062 63.100 0.081 0.000 0.868 133 P CB 0.359 32.089 31.700 0.049 0.000 0.788 134 T N -0.455 114.124 114.554 0.041 0.000 2.708 134 T HA -0.153 4.196 4.350 -0.002 0.000 0.266 134 T C 1.913 176.441 174.700 -0.287 0.000 1.037 134 T CA 1.824 63.885 62.100 -0.064 0.000 1.146 134 T CB -1.007 67.896 68.868 0.057 0.000 0.865 134 T HN 0.054 nan 8.240 nan 0.000 0.435 135 A N 1.471 123.859 122.820 -0.721 0.000 1.898 135 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 135 A C 2.547 179.865 177.584 -0.443 0.000 1.181 135 A CA 2.163 53.725 52.037 -0.793 0.000 0.620 135 A CB -0.925 17.192 19.000 -1.471 0.000 0.819 135 A HN 0.628 nan 8.150 nan 0.000 0.442 136 T N -5.383 108.984 114.554 -0.311 0.000 3.037 136 T HA 0.414 4.763 4.350 -0.002 0.000 0.251 136 T C 1.460 176.128 174.700 -0.054 0.000 1.079 136 T CA 1.110 63.139 62.100 -0.119 0.000 1.067 136 T CB 0.322 69.179 68.868 -0.019 0.000 0.948 136 T HN 1.704 nan 8.240 nan 0.000 0.496 137 G N 1.009 109.764 108.800 -0.075 0.000 2.176 137 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.253 137 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.253 137 G C -0.168 174.736 174.900 0.007 0.000 0.979 137 G CA 0.237 45.312 45.100 -0.043 0.000 0.641 137 G HN 0.748 nan 8.290 nan 0.000 0.530 138 K N -0.003 120.421 120.400 0.040 0.000 2.469 138 K HA 0.643 4.962 4.320 -0.002 0.000 0.254 138 K C -1.421 175.247 176.600 0.112 0.000 0.939 138 K CA -0.855 55.482 56.287 0.084 0.000 0.812 138 K CB 2.127 34.698 32.500 0.118 0.000 1.301 138 K HN 0.082 nan 8.250 nan 0.000 0.433 139 D N 1.506 121.983 120.400 0.128 0.000 2.308 139 D HA 0.340 4.979 4.640 -0.002 0.000 0.242 139 D C -0.722 175.701 176.300 0.205 0.000 1.059 139 D CA -0.546 53.554 54.000 0.166 0.000 0.830 139 D CB 0.836 41.730 40.800 0.157 0.000 1.161 139 D HN 0.353 nan 8.370 nan 0.000 0.494 140 I N 4.454 125.169 120.570 0.242 0.000 2.377 140 I HA 0.143 4.312 4.170 -0.002 0.000 0.282 140 I C 0.170 176.441 176.117 0.258 0.000 1.091 140 I CA -0.687 60.749 61.300 0.226 0.000 1.207 140 I CB -0.123 37.977 38.000 0.166 0.000 1.429 140 I HN 0.433 nan 8.210 nan 0.000 0.491 141 D N 4.279 124.772 120.400 0.155 0.000 2.414 141 D HA 0.192 4.831 4.640 -0.002 0.000 0.259 141 D C 1.291 177.439 176.300 -0.253 0.000 1.269 141 D CA -0.331 53.614 54.000 -0.092 0.000 1.028 141 D CB 1.008 41.717 40.800 -0.152 0.000 1.093 141 D HN 0.299 nan 8.370 nan 0.000 0.545 142 A N -0.173 122.191 122.820 -0.760 0.000 1.940 142 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 142 A C 2.022 179.517 177.584 -0.149 0.000 1.176 142 A CA 2.511 54.215 52.037 -0.555 0.000 0.631 142 A CB -0.913 17.705 19.000 -0.636 0.000 0.814 142 A HN 0.713 nan 8.150 nan 0.000 0.446 143 K N -0.428 119.891 120.400 -0.135 0.000 2.025 143 K HA -0.056 4.263 4.320 -0.002 0.000 0.207 143 K C 1.618 178.231 176.600 0.021 0.000 1.049 143 K CA 1.694 57.954 56.287 -0.045 0.000 0.933 143 K CB -0.367 32.105 32.500 -0.045 0.000 0.714 143 K HN 0.146 nan 8.250 nan 0.000 0.438 144 V N 1.292 121.234 119.914 0.047 0.000 2.515 144 V HA -0.180 3.939 4.120 -0.002 0.000 0.250 144 V C 2.431 178.623 176.094 0.164 0.000 1.058 144 V CA 1.780 64.146 62.300 0.110 0.000 1.064 144 V CB -0.659 31.247 31.823 0.138 0.000 0.675 144 V HN 0.539 nan 8.190 nan 0.000 0.461 145 A N -0.005 122.935 122.820 0.201 0.000 1.877 145 A HA -0.271 4.048 4.320 -0.002 0.000 0.216 145 A C 2.342 180.063 177.584 0.230 0.000 1.186 145 A CA 2.223 54.460 52.037 0.333 0.000 0.620 145 A CB -0.490 18.748 19.000 0.397 0.000 0.822 145 A HN 0.511 nan 8.150 nan 0.000 0.443 146 K N -0.218 120.263 120.400 0.135 0.000 2.032 146 K HA -0.237 4.082 4.320 -0.002 0.000 0.209 146 K C 2.117 178.745 176.600 0.047 0.000 1.048 146 K CA 1.796 58.127 56.287 0.074 0.000 0.927 146 K CB -0.220 32.303 32.500 0.039 0.000 0.712 146 K HN 0.637 nan 8.250 nan 0.000 0.441 147 E N 0.556 120.788 120.200 0.053 0.000 2.097 147 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 147 E C 1.976 178.591 176.600 0.025 0.000 1.000 147 E CA 1.648 58.074 56.400 0.042 0.000 0.804 147 E CB -0.133 29.601 29.700 0.057 0.000 0.740 147 E HN 0.394 nan 8.360 nan 0.000 0.454 148 I N -0.207 120.379 120.570 0.028 0.000 2.179 148 I HA -0.152 4.017 4.170 -0.002 0.000 0.242 148 I C 1.961 177.984 176.117 -0.157 0.000 1.088 148 I CA 1.303 62.564 61.300 -0.066 0.000 1.357 148 I CB -0.248 37.666 38.000 -0.143 0.000 1.051 148 I HN 0.510 nan 8.210 nan 0.000 0.409 149 G N -0.007 108.706 108.800 -0.146 0.000 2.176 149 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.253 149 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.253 149 G C 0.778 175.585 174.900 -0.156 0.000 0.979 149 G CA 0.315 45.351 45.100 -0.107 0.000 0.641 149 G HN 0.595 nan 8.290 nan 0.000 0.530 150 c N -1.939 116.471 118.600 -0.317 0.000 3.386 150 c HA 0.714 5.283 4.570 -0.002 0.000 0.279 150 c C 0.814 174.750 174.090 -0.256 0.000 1.508 150 c CA -1.529 54.640 56.329 -0.267 0.000 1.801 150 c CB -1.356 41.000 42.510 -0.257 0.000 2.798 150 c HN 0.271 nan 8.230 nan 0.000 0.605 151 F N 2.182 122.092 119.950 -0.068 0.000 2.438 151 F HA 0.303 4.829 4.527 -0.002 0.000 0.356 151 F C 1.689 177.377 175.800 -0.187 0.000 1.099 151 F CA -0.133 57.788 58.000 -0.132 0.000 1.185 151 F CB 1.159 40.082 39.000 -0.129 0.000 1.115 151 F HN 0.043 nan 8.300 nan 0.000 0.526 152 T N 1.726 116.205 114.554 -0.125 0.000 2.985 152 T HA 0.170 4.519 4.350 -0.002 0.000 0.266 152 T C 0.781 175.275 174.700 -0.344 0.000 1.076 152 T CA 1.063 63.001 62.100 -0.269 0.000 1.135 152 T CB -0.025 68.609 68.868 -0.390 0.000 0.890 152 T HN 0.868 nan 8.240 nan 0.000 0.480 153 G N -0.471 108.060 108.800 -0.448 0.000 2.550 153 G HA2 0.528 4.487 3.960 -0.002 0.000 0.293 153 G HA3 0.528 4.487 3.960 -0.002 0.000 0.293 153 G C -2.216 172.623 174.900 -0.101 0.000 1.402 153 G CA -0.358 44.622 45.100 -0.200 0.000 0.784 153 G HN 0.150 nan 8.290 nan 0.000 0.482 154 V N -0.516 119.345 119.914 -0.088 0.000 2.932 154 V HA 0.827 4.946 4.120 -0.002 0.000 0.307 154 V C -1.267 174.769 176.094 -0.097 0.000 1.147 154 V CA -0.965 61.180 62.300 -0.259 0.000 0.951 154 V CB 2.021 33.400 31.823 -0.739 0.000 1.031 154 V HN 0.900 nan 8.190 nan 0.000 0.426 155 K N 3.952 124.299 120.400 -0.089 0.000 2.339 155 K HA 0.484 4.803 4.320 -0.002 0.000 0.264 155 K C -1.418 175.166 176.600 -0.028 0.000 0.986 155 K CA -0.467 55.768 56.287 -0.086 0.000 0.866 155 K CB 1.196 33.481 32.500 -0.359 0.000 1.103 155 K HN 0.764 nan 8.250 nan 0.000 0.441 156 D N 2.968 123.348 120.400 -0.034 0.000 2.427 156 D HA 0.175 4.814 4.640 -0.002 0.000 0.226 156 D C -1.168 175.150 176.300 0.030 0.000 1.076 156 D CA -0.144 53.885 54.000 0.049 0.000 0.849 156 D CB 1.379 42.269 40.800 0.150 0.000 1.052 156 D HN 0.327 nan 8.370 nan 0.000 0.515 157 T N 4.970 119.521 114.554 -0.005 0.000 3.029 157 T HA 0.518 4.866 4.350 -0.002 0.000 0.346 157 T C -0.131 174.508 174.700 -0.102 0.000 1.211 157 T CA -0.366 61.641 62.100 -0.154 0.000 1.009 157 T CB -0.257 68.316 68.868 -0.493 0.000 1.084 157 T HN 0.409 nan 8.240 nan 0.000 0.536 158 I N 1.275 121.815 120.570 -0.051 0.000 2.828 158 I HA 0.231 4.400 4.170 -0.002 0.000 0.295 158 I C 0.189 176.299 176.117 -0.010 0.000 1.459 158 I CA -0.591 60.685 61.300 -0.040 0.000 1.015 158 I CB 2.192 40.112 38.000 -0.134 0.000 1.345 158 I HN 0.337 nan 8.210 nan 0.000 0.449 159 E N 2.388 122.587 120.200 -0.000 0.000 2.435 159 E HA -0.027 4.322 4.350 -0.002 0.000 0.195 159 E C -0.007 176.611 176.600 0.029 0.000 1.029 159 E CA 0.175 56.585 56.400 0.017 0.000 0.865 159 E CB 0.094 29.806 29.700 0.020 0.000 0.833 159 E HN 0.332 nan 8.360 nan 0.000 0.510 160 N N 1.617 120.332 118.700 0.025 0.000 2.482 160 N HA 0.036 4.775 4.740 -0.002 0.000 0.242 160 N C 0.406 175.971 175.510 0.092 0.000 1.100 160 N CA 0.053 53.134 53.050 0.051 0.000 0.946 160 N CB 0.321 38.838 38.487 0.049 0.000 1.227 160 N HN 0.082 nan 8.380 nan 0.000 0.508 161 I N 3.760 124.377 120.570 0.078 0.000 2.493 161 I HA -0.206 3.963 4.170 -0.002 0.000 0.254 161 I C 1.491 177.663 176.117 0.091 0.000 1.160 161 I CA 0.670 62.022 61.300 0.087 0.000 1.445 161 I CB 0.118 38.156 38.000 0.063 0.000 1.086 161 I HN 0.612 nan 8.210 nan 0.000 0.433 162 I N 0.182 120.798 120.570 0.077 0.000 2.145 162 I HA -0.432 3.737 4.170 -0.002 0.000 0.244 162 I C 2.499 178.653 176.117 0.060 0.000 1.075 162 I CA 2.063 63.397 61.300 0.056 0.000 1.332 162 I CB -0.829 37.198 38.000 0.044 0.000 1.033 162 I HN 0.367 nan 8.210 nan 0.000 0.410 163 H N 0.598 119.666 119.070 -0.002 0.000 2.353 163 H HA -0.153 4.402 4.556 -0.002 0.000 0.300 163 H C 2.238 177.568 175.328 0.003 0.000 1.090 163 H CA 2.282 58.312 56.048 -0.031 0.000 1.327 163 H CB 0.075 29.844 29.762 0.013 0.000 1.383 163 H HN 0.201 nan 8.280 nan 0.000 0.508 164 T N 0.521 115.242 114.554 0.278 0.000 2.812 164 T HA -0.075 4.274 4.350 -0.002 0.000 0.264 164 T C 2.176 176.998 174.700 0.204 0.000 1.042 164 T CA 1.179 63.479 62.100 0.334 0.000 1.140 164 T CB -0.260 68.743 68.868 0.226 0.000 0.870 164 T HN 0.222 nan 8.240 nan 0.000 0.445 165 L N 1.148 122.427 121.223 0.093 0.000 2.079 165 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 165 L C 2.410 179.280 176.870 -0.001 0.000 1.081 165 L CA 1.111 55.976 54.840 0.043 0.000 0.752 165 L CB -0.618 41.453 42.059 0.021 0.000 0.896 165 L HN 0.145 nan 8.230 nan 0.000 0.433 166 D N -0.795 119.556 120.400 -0.082 0.000 2.182 166 D HA -0.213 4.426 4.640 -0.002 0.000 0.201 166 D C 2.037 178.225 176.300 -0.186 0.000 0.986 166 D CA 1.357 55.248 54.000 -0.182 0.000 0.847 166 D CB -0.154 40.455 40.800 -0.318 0.000 0.942 166 D HN 0.364 nan 8.370 nan 0.000 0.467 167 Y N 0.644 120.887 120.300 -0.095 0.000 2.145 167 Y HA -0.189 4.360 4.550 -0.002 0.000 0.286 167 Y C 2.435 178.300 175.900 -0.060 0.000 1.145 167 Y CA 1.023 59.076 58.100 -0.078 0.000 1.148 167 Y CB -0.155 38.260 38.460 -0.075 0.000 0.981 167 Y HN -0.175 nan 8.280 nan 0.000 0.507 168 K N 0.815 121.274 120.400 0.098 0.000 2.026 168 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 168 K C 2.185 178.790 176.600 0.009 0.000 1.048 168 K CA 1.495 57.801 56.287 0.032 0.000 0.929 168 K CB -0.299 32.209 32.500 0.013 0.000 0.713 168 K HN 0.177 nan 8.250 nan 0.000 0.439 169 R N -0.019 120.476 120.500 -0.008 0.000 2.070 169 R HA -0.056 4.283 4.340 -0.002 0.000 0.233 169 R C 1.945 178.232 176.300 -0.022 0.000 1.137 169 R CA 1.703 57.790 56.100 -0.021 0.000 0.945 169 R CB -0.242 30.036 30.300 -0.037 0.000 0.845 169 R HN 0.198 nan 8.270 nan 0.000 0.430 170 L N 0.088 121.292 121.223 -0.031 0.000 2.418 170 L HA 0.074 4.413 4.340 -0.002 0.000 0.218 170 L C 0.171 177.043 176.870 0.003 0.000 1.125 170 L CA 0.474 55.299 54.840 -0.024 0.000 0.835 170 L CB -0.106 41.923 42.059 -0.050 0.000 0.953 170 L HN 0.234 nan 8.230 nan 0.000 0.454 171 N N 0.457 119.170 118.700 0.022 0.000 2.791 171 N HA 0.186 4.925 4.740 -0.002 0.000 0.265 171 N C -2.143 173.378 175.510 0.018 0.000 1.580 171 N CA -0.936 52.134 53.050 0.033 0.000 0.809 171 N CB 1.399 39.929 38.487 0.072 0.000 1.178 171 N HN -0.074 nan 8.380 nan 0.000 0.499 172 P HA -0.062 nan 4.420 nan 0.000 0.221 172 P C 0.758 178.053 177.300 -0.008 0.000 1.145 172 P CA 1.138 64.236 63.100 -0.002 0.000 0.795 172 P CB 0.363 32.060 31.700 -0.004 0.000 0.775 173 N N -1.385 117.311 118.700 -0.006 0.000 2.412 173 N HA 0.047 4.786 4.740 -0.002 0.000 0.184 173 N C 0.760 176.256 175.510 -0.023 0.000 1.101 173 N CA 0.109 53.152 53.050 -0.012 0.000 0.881 173 N CB -0.174 38.308 38.487 -0.008 0.000 0.969 173 N HN 0.283 nan 8.380 nan 0.000 0.459 174 M N 1.351 120.937 119.600 -0.024 0.000 2.217 174 M HA 0.144 4.623 4.480 -0.002 0.000 0.354 174 M C -0.494 175.747 176.300 -0.099 0.000 1.225 174 M CA -0.270 55.002 55.300 -0.048 0.000 1.137 174 M CB 0.805 33.395 32.600 -0.016 0.000 1.576 174 M HN -0.118 nan 8.290 nan 0.000 0.461 175 L N 5.419 126.558 121.223 -0.139 0.000 2.410 175 L HA 0.245 4.584 4.340 -0.002 0.000 0.273 175 L C -0.863 175.747 176.870 -0.434 0.000 1.144 175 L CA -0.565 54.109 54.840 -0.276 0.000 0.863 175 L CB 0.568 42.522 42.059 -0.175 0.000 1.140 175 L HN 0.445 nan 8.230 nan 0.000 0.463 176 V N 4.526 124.118 119.914 -0.536 0.000 2.376 176 V HA 0.379 4.498 4.120 -0.002 0.000 0.287 176 V C -0.686 175.100 176.094 -0.513 0.000 1.015 176 V CA -0.647 61.398 62.300 -0.426 0.000 0.834 176 V CB 1.032 32.757 31.823 -0.164 0.000 1.001 176 V HN 0.423 nan 8.190 nan 0.000 0.428 177 Y N 1.771 122.019 120.300 -0.087 0.000 2.468 177 Y HA 0.601 5.150 4.550 -0.002 0.000 0.342 177 Y C 0.687 176.527 175.900 -0.100 0.000 1.021 177 Y CA -0.591 57.451 58.100 -0.098 0.000 1.079 177 Y CB 2.184 40.553 38.460 -0.151 0.000 1.226 177 Y HN 0.556 nan 8.280 nan 0.000 0.460 178 S N 0.555 116.312 115.700 0.095 0.000 2.554 178 S HA 0.411 4.880 4.470 -0.002 0.000 0.278 178 S C 0.912 175.497 174.600 -0.025 0.000 1.242 178 S CA -0.246 57.974 58.200 0.033 0.000 1.051 178 S CB 0.768 63.988 63.200 0.034 0.000 0.986 178 S HN 0.962 nan 8.310 nan 0.000 0.502 179 G N 2.133 110.897 108.800 -0.060 0.000 3.262 179 G HA2 0.176 4.135 3.960 -0.002 0.000 0.228 179 G HA3 0.176 4.135 3.960 -0.002 0.000 0.228 179 G C 0.271 175.121 174.900 -0.084 0.000 1.197 179 G CA -0.167 44.862 45.100 -0.118 0.000 0.819 179 G HN 0.660 nan 8.290 nan 0.000 0.531 180 S N -0.289 115.388 115.700 -0.039 0.000 2.480 180 S HA 0.228 4.697 4.470 -0.002 0.000 0.286 180 S C 0.836 175.445 174.600 0.016 0.000 1.180 180 S CA -0.661 57.535 58.200 -0.007 0.000 1.075 180 S CB 1.146 64.354 63.200 0.013 0.000 0.996 180 S HN 0.238 nan 8.310 nan 0.000 0.487 181 D N 3.933 124.361 120.400 0.047 0.000 2.219 181 D HA -0.051 4.587 4.640 -0.002 0.000 0.205 181 D C 1.344 177.736 176.300 0.155 0.000 0.970 181 D CA 1.164 55.235 54.000 0.119 0.000 0.851 181 D CB 0.133 41.043 40.800 0.182 0.000 0.943 181 D HN 0.640 nan 8.370 nan 0.000 0.488 182 M N 0.007 119.673 119.600 0.109 0.000 2.618 182 M HA 0.054 4.533 4.480 -0.002 0.000 0.240 182 M C 1.303 177.667 176.300 0.108 0.000 1.123 182 M CA 0.462 55.837 55.300 0.125 0.000 1.060 182 M CB 0.464 33.124 32.600 0.100 0.000 1.535 182 M HN -0.078 nan 8.290 nan 0.000 0.507 183 L N -0.615 120.652 121.223 0.073 0.000 3.014 183 L HA 0.214 4.553 4.340 -0.002 0.000 0.263 183 L C 1.602 178.490 176.870 0.029 0.000 1.207 183 L CA -0.272 54.600 54.840 0.053 0.000 1.017 183 L CB 0.083 42.169 42.059 0.045 0.000 1.360 183 L HN 0.238 nan 8.230 nan 0.000 0.560 184 I N 0.672 121.253 120.570 0.019 0.000 2.142 184 I HA -0.294 3.875 4.170 -0.002 0.000 0.240 184 I C 2.790 178.891 176.117 -0.025 0.000 1.078 184 I CA 1.623 62.913 61.300 -0.016 0.000 1.343 184 I CB -0.258 37.710 38.000 -0.055 0.000 1.046 184 I HN 0.328 nan 8.210 nan 0.000 0.405 185 A N 0.205 123.004 122.820 -0.034 0.000 1.902 185 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 185 A C 2.399 179.967 177.584 -0.027 0.000 1.181 185 A CA 2.519 54.526 52.037 -0.051 0.000 0.623 185 A CB -1.101 17.843 19.000 -0.094 0.000 0.818 185 A HN 0.399 nan 8.150 nan 0.000 0.443 186 T N -0.576 113.975 114.554 -0.005 0.000 2.737 186 T HA -0.092 4.257 4.350 -0.002 0.000 0.265 186 T C 1.896 176.602 174.700 0.009 0.000 1.038 186 T CA 1.454 63.559 62.100 0.009 0.000 1.144 186 T CB -0.401 68.486 68.868 0.032 0.000 0.866 186 T HN 0.126 nan 8.240 nan 0.000 0.434 187 V N 1.715 121.637 119.914 0.013 0.000 2.287 187 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 187 V C 2.855 178.952 176.094 0.006 0.000 1.053 187 V CA 1.851 64.160 62.300 0.015 0.000 1.027 187 V CB -1.111 30.726 31.823 0.024 0.000 0.646 187 V HN 0.537 nan 8.190 nan 0.000 0.447 188 A N -0.644 122.175 122.820 -0.001 0.000 1.933 188 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 188 A C 2.383 179.962 177.584 -0.009 0.000 1.175 188 A CA 2.169 54.202 52.037 -0.007 0.000 0.628 188 A CB -0.511 18.478 19.000 -0.018 0.000 0.814 188 A HN 0.545 nan 8.150 nan 0.000 0.444 189 S N -1.561 114.133 115.700 -0.010 0.000 2.496 189 S HA -0.022 4.447 4.470 -0.002 0.000 0.224 189 S C 1.631 176.228 174.600 -0.005 0.000 0.996 189 S CA 1.260 59.454 58.200 -0.011 0.000 0.927 189 S CB -0.063 63.128 63.200 -0.014 0.000 0.774 189 S HN 0.615 nan 8.310 nan 0.000 0.524 190 T N 0.327 114.881 114.554 -0.000 0.000 3.134 190 T HA 0.414 4.763 4.350 -0.002 0.000 0.260 190 T C 1.048 175.748 174.700 -0.000 0.000 1.027 190 T CA 0.721 62.823 62.100 0.003 0.000 0.913 190 T CB -0.444 68.430 68.868 0.009 0.000 1.046 190 T HN 0.521 nan 8.240 nan 0.000 0.553 191 G N 1.342 110.140 108.800 -0.004 0.000 2.132 191 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.234 191 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.234 191 G C -0.039 174.852 174.900 -0.015 0.000 0.989 191 G CA 0.238 45.334 45.100 -0.008 0.000 0.676 191 G HN 0.558 nan 8.290 nan 0.000 0.522 192 L N -0.323 120.892 121.223 -0.014 0.000 2.448 192 L HA 0.485 4.823 4.340 -0.002 0.000 0.258 192 L C 1.061 177.908 176.870 -0.038 0.000 1.104 192 L CA -0.787 54.034 54.840 -0.031 0.000 0.800 192 L CB 0.440 42.491 42.059 -0.013 0.000 1.241 192 L HN -0.047 nan 8.230 nan 0.000 0.472 193 D N 0.034 120.378 120.400 -0.094 0.000 2.349 193 D HA 0.240 4.879 4.640 -0.002 0.000 0.214 193 D C 0.637 177.015 176.300 0.130 0.000 1.063 193 D CA 0.663 54.615 54.000 -0.081 0.000 0.847 193 D CB 1.101 41.698 40.800 -0.339 0.000 0.933 193 D HN 0.692 nan 8.370 nan 0.000 0.513 194 G N 0.407 109.312 108.800 0.175 0.000 2.293 194 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.282 194 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.282 194 G C -1.508 173.520 174.900 0.213 0.000 1.299 194 G CA -0.919 44.310 45.100 0.214 0.000 1.018 194 G HN 0.066 nan 8.290 nan 0.000 0.478 195 N N -0.841 117.892 118.700 0.054 0.000 2.260 195 N HA 0.487 5.226 4.740 -0.002 0.000 0.293 195 N C -1.093 174.307 175.510 -0.184 0.000 1.058 195 N CA -0.522 52.507 53.050 -0.036 0.000 0.824 195 N CB 2.885 41.345 38.487 -0.045 0.000 1.551 195 N HN 0.404 nan 8.380 nan 0.000 0.475 196 V N 1.578 121.344 119.914 -0.246 0.000 2.320 196 V HA 0.440 4.559 4.120 -0.002 0.000 0.265 196 V C 0.049 176.014 176.094 -0.215 0.000 1.048 196 V CA -0.447 61.652 62.300 -0.334 0.000 0.865 196 V CB 0.330 31.815 31.823 -0.563 0.000 1.043 196 V HN 0.752 nan 8.190 nan 0.000 0.474 197 A N 3.906 126.629 122.820 -0.160 0.000 2.291 197 A HA 0.771 5.090 4.320 -0.002 0.000 0.311 197 A C 1.151 178.683 177.584 -0.087 0.000 1.224 197 A CA 0.094 52.071 52.037 -0.100 0.000 0.821 197 A CB 1.416 20.362 19.000 -0.091 0.000 1.172 197 A HN 0.997 nan 8.150 nan 0.000 0.494 198 A N 2.604 125.395 122.820 -0.048 0.000 1.940 198 A HA 0.032 4.351 4.320 -0.002 0.000 0.219 198 A C 2.052 179.549 177.584 -0.145 0.000 1.176 198 A CA 2.281 54.303 52.037 -0.025 0.000 0.631 198 A CB -0.794 18.240 19.000 0.056 0.000 0.814 198 A HN 1.418 nan 8.150 nan 0.000 0.446 199 G N -0.361 108.314 108.800 -0.208 0.000 2.598 199 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.215 199 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.215 199 G C 1.664 176.189 174.900 -0.626 0.000 1.131 199 G CA 1.284 45.983 45.100 -0.668 0.000 0.785 199 G HN 0.848 nan 8.290 nan 0.000 0.539 200 S N 0.429 115.949 115.700 -0.299 0.000 2.515 200 S HA -0.047 4.422 4.470 -0.002 0.000 0.231 200 S C 1.913 176.407 174.600 -0.177 0.000 0.987 200 S CA 0.648 58.708 58.200 -0.233 0.000 0.936 200 S CB -0.302 62.793 63.200 -0.175 0.000 0.766 200 S HN 0.362 nan 8.310 nan 0.000 0.528 201 N N 1.485 120.086 118.700 -0.165 0.000 2.120 201 N HA -0.105 4.634 4.740 -0.002 0.000 0.188 201 N C 1.569 177.183 175.510 0.174 0.000 1.024 201 N CA 2.029 55.127 53.050 0.079 0.000 0.852 201 N CB -0.275 38.307 38.487 0.158 0.000 1.003 201 N HN 0.882 nan 8.380 nan 0.000 0.424 202 Y N -1.406 118.987 120.300 0.155 0.000 2.535 202 Y HA 0.448 4.997 4.550 -0.002 0.000 0.266 202 Y C 0.871 176.816 175.900 0.075 0.000 1.088 202 Y CA -0.137 58.059 58.100 0.161 0.000 1.285 202 Y CB -0.050 38.559 38.460 0.248 0.000 1.166 202 Y HN -0.196 nan 8.280 nan 0.000 0.525 203 L N 3.316 124.530 121.223 -0.016 0.000 2.839 203 L HA 0.364 4.703 4.340 -0.002 0.000 0.259 203 L C -1.826 174.962 176.870 -0.137 0.000 1.369 203 L CA -1.534 53.256 54.840 -0.084 0.000 0.845 203 L CB 1.222 43.225 42.059 -0.093 0.000 1.181 203 L HN -0.095 nan 8.230 nan 0.000 0.529 204 P HA -0.186 nan 4.420 nan 0.000 0.216 204 P C 0.877 178.106 177.300 -0.118 0.000 1.150 204 P CA 1.427 64.460 63.100 -0.112 0.000 0.837 204 P CB 0.533 32.195 31.700 -0.065 0.000 0.786 205 E N -0.166 119.979 120.200 -0.092 0.000 2.077 205 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 205 E C 2.191 178.720 176.600 -0.118 0.000 0.989 205 E CA 0.881 57.230 56.400 -0.086 0.000 0.800 205 E CB -1.134 28.528 29.700 -0.063 0.000 0.746 205 E HN 0.040 nan 8.360 nan 0.000 0.452 206 V N 1.305 121.127 119.914 -0.153 0.000 2.295 206 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 206 V C 2.583 178.519 176.094 -0.263 0.000 1.049 206 V CA 2.230 64.415 62.300 -0.191 0.000 1.024 206 V CB -1.228 30.476 31.823 -0.198 0.000 0.648 206 V HN 0.544 nan 8.190 nan 0.000 0.447 207 T N -1.743 112.606 114.554 -0.341 0.000 2.788 207 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 207 T C 1.794 176.376 174.700 -0.197 0.000 1.044 207 T CA 1.756 63.657 62.100 -0.332 0.000 1.139 207 T CB -0.610 68.062 68.868 -0.326 0.000 0.867 207 T HN 0.242 nan 8.240 nan 0.000 0.454 208 V N 1.869 121.689 119.914 -0.155 0.000 2.453 208 V HA -0.123 3.996 4.120 -0.002 0.000 0.247 208 V C 3.018 179.054 176.094 -0.096 0.000 1.048 208 V CA 2.098 64.331 62.300 -0.111 0.000 1.049 208 V CB -1.173 30.595 31.823 -0.092 0.000 0.672 208 V HN 0.593 nan 8.190 nan 0.000 0.457 209 T N 0.310 114.803 114.554 -0.102 0.000 2.777 209 T HA -0.073 4.276 4.350 -0.002 0.000 0.266 209 T C 1.856 176.503 174.700 -0.088 0.000 1.040 209 T CA 1.488 63.537 62.100 -0.084 0.000 1.141 209 T CB -0.240 68.582 68.868 -0.078 0.000 0.868 209 T HN 0.321 nan 8.240 nan 0.000 0.444 210 I N 1.226 121.729 120.570 -0.113 0.000 2.118 210 I HA -0.233 3.936 4.170 -0.002 0.000 0.241 210 I C 2.764 178.828 176.117 -0.088 0.000 1.070 210 I CA 1.351 62.586 61.300 -0.108 0.000 1.327 210 I CB -0.346 37.574 38.000 -0.132 0.000 1.034 210 I HN 0.136 nan 8.210 nan 0.000 0.405 211 K N 1.900 122.248 120.400 -0.087 0.000 2.063 211 K HA -0.269 4.050 4.320 -0.002 0.000 0.208 211 K C 2.125 178.694 176.600 -0.053 0.000 1.048 211 K CA 1.986 58.234 56.287 -0.064 0.000 0.928 211 K CB -0.254 32.209 32.500 -0.063 0.000 0.713 211 K HN 0.317 nan 8.250 nan 0.000 0.442 212 K N 0.802 121.169 120.400 -0.055 0.000 2.057 212 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 212 K C 2.408 178.982 176.600 -0.043 0.000 1.050 212 K CA 1.031 57.291 56.287 -0.044 0.000 0.935 212 K CB -0.187 32.286 32.500 -0.044 0.000 0.715 212 K HN 0.147 nan 8.250 nan 0.000 0.439 213 L N 0.931 122.124 121.223 -0.051 0.000 2.042 213 L HA -0.187 4.151 4.340 -0.002 0.000 0.210 213 L C 2.772 179.613 176.870 -0.048 0.000 1.076 213 L CA 1.386 56.196 54.840 -0.050 0.000 0.749 213 L CB -0.589 41.434 42.059 -0.061 0.000 0.893 213 L HN 0.356 nan 8.230 nan 0.000 0.432 214 A N -0.628 122.160 122.820 -0.052 0.000 1.902 214 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 214 A C 2.238 179.802 177.584 -0.034 0.000 1.181 214 A CA 1.509 53.518 52.037 -0.046 0.000 0.623 214 A CB -0.359 18.613 19.000 -0.047 0.000 0.818 214 A HN 0.278 nan 8.150 nan 0.000 0.443 215 M N -0.029 119.553 119.600 -0.031 0.000 2.374 215 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 215 M C 1.391 177.679 176.300 -0.021 0.000 1.067 215 M CA 0.965 56.251 55.300 -0.023 0.000 1.103 215 M CB -1.323 31.265 32.600 -0.021 0.000 1.402 215 M HN 0.511 nan 8.290 nan 0.000 0.444 216 E N 0.024 120.209 120.200 -0.025 0.000 2.511 216 E HA -0.031 4.318 4.350 -0.002 0.000 0.196 216 E C 0.182 176.769 176.600 -0.022 0.000 1.066 216 E CA -0.199 56.187 56.400 -0.022 0.000 0.871 216 E CB 0.147 29.832 29.700 -0.024 0.000 0.863 216 E HN 0.201 nan 8.360 nan 0.000 0.520 217 R N -0.077 120.409 120.500 -0.024 0.000 3.953 217 R HA -0.182 4.157 4.340 -0.002 0.000 0.340 217 R C -0.597 175.687 176.300 -0.026 0.000 1.195 217 R CA 0.743 56.829 56.100 -0.023 0.000 0.929 217 R CB -2.397 27.893 30.300 -0.017 0.000 1.402 217 R HN 0.221 nan 8.270 nan 0.000 0.540 218 K N 1.041 121.422 120.400 -0.032 0.000 2.480 218 K HA 0.098 4.417 4.320 -0.002 0.000 0.241 218 K C 1.576 178.147 176.600 -0.048 0.000 1.261 218 K CA -0.257 56.008 56.287 -0.035 0.000 1.193 218 K CB -0.003 32.476 32.500 -0.036 0.000 1.598 218 K HN 0.013 nan 8.250 nan 0.000 0.278 219 I N 1.454 121.997 120.570 -0.045 0.000 2.163 219 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 219 I C 1.424 177.490 176.117 -0.085 0.000 1.085 219 I CA 1.868 63.132 61.300 -0.060 0.000 1.347 219 I CB 0.052 38.026 38.000 -0.043 0.000 1.044 219 I HN 0.442 nan 8.210 nan 0.000 0.408 220 D N 0.119 120.480 120.400 -0.065 0.000 2.117 220 D HA -0.244 4.395 4.640 -0.002 0.000 0.197 220 D C 2.102 178.346 176.300 -0.095 0.000 0.987 220 D CA 1.468 55.425 54.000 -0.071 0.000 0.829 220 D CB -0.107 40.672 40.800 -0.034 0.000 0.961 220 D HN 0.558 nan 8.370 nan 0.000 0.460 221 E N 0.257 120.412 120.200 -0.075 0.000 2.106 221 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 221 E C 1.979 178.516 176.600 -0.104 0.000 0.984 221 E CA 0.951 57.307 56.400 -0.073 0.000 0.806 221 E CB 0.049 29.718 29.700 -0.052 0.000 0.750 221 E HN 0.163 nan 8.360 nan 0.000 0.458 222 A N 0.741 123.492 122.820 -0.115 0.000 1.898 222 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 222 A C 2.157 179.609 177.584 -0.220 0.000 1.181 222 A CA 0.970 52.926 52.037 -0.134 0.000 0.620 222 A CB -0.571 18.364 19.000 -0.109 0.000 0.819 222 A HN 0.303 nan 8.150 nan 0.000 0.442 223 L N -0.877 120.160 121.223 -0.310 0.000 2.056 223 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 223 L C 2.621 179.022 176.870 -0.781 0.000 1.078 223 L CA 1.748 56.195 54.840 -0.656 0.000 0.749 223 L CB -0.430 41.212 42.059 -0.695 0.000 0.901 223 L HN 0.438 nan 8.230 nan 0.000 0.433 224 K N 0.131 120.308 120.400 -0.372 0.000 2.044 224 K HA -0.268 4.051 4.320 -0.002 0.000 0.210 224 K C 2.112 178.661 176.600 -0.085 0.000 1.049 224 K CA 1.735 57.934 56.287 -0.147 0.000 0.927 224 K CB -0.142 32.321 32.500 -0.061 0.000 0.713 224 K HN 0.060 nan 8.250 nan 0.000 0.443 225 L N 1.244 122.404 121.223 -0.104 0.000 2.072 225 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 225 L C 2.382 179.246 176.870 -0.010 0.000 1.079 225 L CA 1.683 56.497 54.840 -0.043 0.000 0.752 225 L CB -0.691 41.331 42.059 -0.062 0.000 0.906 225 L HN 0.210 nan 8.230 nan 0.000 0.436 226 Q N -0.377 119.367 119.800 -0.094 0.000 2.112 226 Q HA -0.249 4.090 4.340 -0.002 0.000 0.206 226 Q C 2.105 178.222 176.000 0.195 0.000 0.987 226 Q CA 2.301 58.101 55.803 -0.006 0.000 0.858 226 Q CB -0.623 28.034 28.738 -0.135 0.000 0.905 226 Q HN 0.615 nan 8.270 nan 0.000 0.420 227 F N -0.719 119.264 119.950 0.055 0.000 2.186 227 F HA -0.157 4.369 4.527 -0.002 0.000 0.299 227 F C 1.976 177.808 175.800 0.054 0.000 1.090 227 F CA 0.216 58.245 58.000 0.047 0.000 1.307 227 F CB -0.045 38.974 39.000 0.031 0.000 1.019 227 F HN 0.095 nan 8.300 nan 0.000 0.489 228 L N -0.539 120.827 121.223 0.239 0.000 2.017 228 L HA -0.270 4.069 4.340 -0.002 0.000 0.208 228 L C 2.482 179.454 176.870 0.170 0.000 1.073 228 L CA 1.398 56.338 54.840 0.167 0.000 0.745 228 L CB -0.716 41.417 42.059 0.123 0.000 0.894 228 L HN 0.167 nan 8.230 nan 0.000 0.432 229 H N 0.296 119.415 119.070 0.082 0.000 2.352 229 H HA -0.199 4.356 4.556 -0.002 0.000 0.299 229 H C 1.850 177.242 175.328 0.106 0.000 1.097 229 H CA 1.902 57.993 56.048 0.072 0.000 1.311 229 H CB -0.041 29.740 29.762 0.032 0.000 1.377 229 H HN 0.261 nan 8.280 nan 0.000 0.504 230 D N 0.399 120.866 120.400 0.112 0.000 2.123 230 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 230 D C 2.025 178.330 176.300 0.009 0.000 0.992 230 D CA 1.387 55.418 54.000 0.052 0.000 0.833 230 D CB -0.251 40.623 40.800 0.123 0.000 0.954 230 D HN 0.619 nan 8.370 nan 0.000 0.455 231 E N 0.094 120.316 120.200 0.038 0.000 2.077 231 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 231 E C 2.281 178.891 176.600 0.017 0.000 0.989 231 E CA 0.656 57.072 56.400 0.026 0.000 0.800 231 E CB 0.128 29.858 29.700 0.051 0.000 0.746 231 E HN 0.109 nan 8.360 nan 0.000 0.452 232 V N 1.623 121.547 119.914 0.017 0.000 2.358 232 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 232 V C 2.239 178.336 176.094 0.006 0.000 1.047 232 V CA 1.145 63.466 62.300 0.035 0.000 1.035 232 V CB -0.424 31.454 31.823 0.091 0.000 0.658 232 V HN 0.271 nan 8.190 nan 0.000 0.452 233 I N 0.428 120.972 120.570 -0.044 0.000 2.118 233 I HA -0.265 3.904 4.170 -0.002 0.000 0.241 233 I C 2.550 178.672 176.117 0.009 0.000 1.070 233 I CA 1.786 63.086 61.300 0.001 0.000 1.327 233 I CB -1.403 36.571 38.000 -0.043 0.000 1.034 233 I HN 0.455 nan 8.210 nan 0.000 0.405 234 E N 0.856 121.051 120.200 -0.009 0.000 2.058 234 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 234 E C 2.332 178.912 176.600 -0.035 0.000 0.997 234 E CA 1.517 57.905 56.400 -0.019 0.000 0.801 234 E CB -0.199 29.487 29.700 -0.024 0.000 0.746 234 E HN 0.525 nan 8.360 nan 0.000 0.450 235 A N 1.324 124.127 122.820 -0.029 0.000 1.940 235 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 235 A C 2.316 179.873 177.584 -0.045 0.000 1.176 235 A CA 2.039 54.048 52.037 -0.046 0.000 0.631 235 A CB -0.712 18.274 19.000 -0.024 0.000 0.814 235 A HN 0.352 nan 8.150 nan 0.000 0.446 236 S N -0.332 115.360 115.700 -0.014 0.000 2.423 236 S HA -0.133 4.336 4.470 -0.002 0.000 0.231 236 S C 1.855 176.474 174.600 0.031 0.000 1.014 236 S CA 1.086 59.295 58.200 0.015 0.000 0.965 236 S CB -0.419 62.811 63.200 0.050 0.000 0.785 236 S HN 0.618 nan 8.310 nan 0.000 0.495 237 R N 0.469 120.970 120.500 0.002 0.000 2.235 237 R HA 0.260 4.599 4.340 -0.002 0.000 0.213 237 R C 1.986 178.238 176.300 -0.080 0.000 1.059 237 R CA 0.940 57.035 56.100 -0.008 0.000 0.997 237 R CB -0.533 29.762 30.300 -0.009 0.000 0.884 237 R HN 0.480 nan 8.270 nan 0.000 0.462 238 I N -0.203 120.254 120.570 -0.188 0.000 2.118 238 I HA -0.308 3.861 4.170 -0.002 0.000 0.241 238 I C 1.229 177.046 176.117 -0.499 0.000 1.070 238 I CA 1.802 62.831 61.300 -0.451 0.000 1.327 238 I CB -0.108 37.452 38.000 -0.735 0.000 1.034 238 I HN 0.109 nan 8.210 nan 0.000 0.405 239 F N -0.013 119.942 119.950 0.008 0.000 2.678 239 F HA 0.427 4.953 4.527 -0.002 0.000 0.305 239 F C 0.809 176.631 175.800 0.037 0.000 1.090 239 F CA 0.101 58.110 58.000 0.015 0.000 1.272 239 F CB 0.836 39.838 39.000 0.004 0.000 1.060 239 F HN 0.067 nan 8.300 nan 0.000 0.576 240 G N 0.749 109.641 108.800 0.154 0.000 3.400 240 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.679 240 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.679 240 G C 0.458 175.446 174.900 0.147 0.000 1.239 240 G CA -0.284 44.898 45.100 0.136 0.000 1.049 240 G HN 0.195 nan 8.290 nan 0.000 0.539 241 S N 1.836 117.615 115.700 0.131 0.000 2.383 241 S HA -0.043 4.426 4.470 -0.002 0.000 0.227 241 S C 2.431 177.149 174.600 0.197 0.000 1.026 241 S CA 1.547 59.839 58.200 0.153 0.000 0.981 241 S CB -0.280 63.005 63.200 0.142 0.000 0.818 241 S HN 0.806 nan 8.310 nan 0.000 0.472 242 L N 1.288 122.630 121.223 0.199 0.000 2.083 242 L HA -0.052 4.287 4.340 -0.002 0.000 0.209 242 L C 2.898 179.966 176.870 0.331 0.000 1.083 242 L CA 1.338 56.326 54.840 0.247 0.000 0.752 242 L CB -0.731 41.457 42.059 0.214 0.000 0.899 242 L HN 0.358 nan 8.230 nan 0.000 0.433 243 S N -0.859 114.992 115.700 0.252 0.000 2.377 243 S HA -0.109 4.360 4.470 -0.002 0.000 0.223 243 S C 2.188 176.950 174.600 0.270 0.000 1.030 243 S CA 1.220 59.556 58.200 0.226 0.000 0.970 243 S CB -0.004 63.283 63.200 0.144 0.000 0.830 243 S HN 0.310 nan 8.310 nan 0.000 0.473 244 S N 2.448 118.278 115.700 0.217 0.000 2.419 244 S HA -0.057 4.412 4.470 -0.002 0.000 0.233 244 S C 1.665 176.359 174.600 0.156 0.000 1.016 244 S CA 0.702 58.998 58.200 0.161 0.000 0.974 244 S CB -0.432 62.843 63.200 0.125 0.000 0.786 244 S HN 0.430 nan 8.310 nan 0.000 0.492 245 N N 0.754 119.595 118.700 0.235 0.000 2.205 245 N HA -0.100 4.639 4.740 -0.002 0.000 0.186 245 N C 1.289 176.889 175.510 0.149 0.000 1.015 245 N CA 1.193 54.384 53.050 0.236 0.000 0.862 245 N CB -0.447 38.192 38.487 0.255 0.000 0.986 245 N HN 0.494 nan 8.380 nan 0.000 0.429 246 Y N 0.684 121.036 120.300 0.086 0.000 2.163 246 Y HA -0.080 4.469 4.550 -0.002 0.000 0.288 246 Y C 2.500 178.395 175.900 -0.007 0.000 1.136 246 Y CA 0.732 58.852 58.100 0.034 0.000 1.147 246 Y CB -0.675 37.799 38.460 0.023 0.000 0.987 246 Y HN -0.172 nan 8.280 nan 0.000 0.509 247 V N 0.016 120.018 119.914 0.148 0.000 2.358 247 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 247 V C 2.213 178.297 176.094 -0.018 0.000 1.047 247 V CA 1.633 63.951 62.300 0.029 0.000 1.035 247 V CB -0.722 31.094 31.823 -0.012 0.000 0.658 247 V HN 0.378 nan 8.190 nan 0.000 0.452 248 L N -0.520 120.672 121.223 -0.051 0.000 2.141 248 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 248 L C 2.558 179.497 176.870 0.116 0.000 1.094 248 L CA 1.708 56.491 54.840 -0.095 0.000 0.763 248 L CB -0.894 40.855 42.059 -0.517 0.000 0.908 248 L HN 0.337 nan 8.230 nan 0.000 0.437 249 T N -0.656 113.972 114.554 0.122 0.000 2.777 249 T HA -0.208 4.141 4.350 -0.002 0.000 0.266 249 T C 1.931 176.566 174.700 -0.108 0.000 1.040 249 T CA 1.308 63.463 62.100 0.092 0.000 1.141 249 T CB -0.055 68.797 68.868 -0.025 0.000 0.868 249 T HN 0.253 nan 8.240 nan 0.000 0.444 250 K N -0.158 120.183 120.400 -0.099 0.000 2.097 250 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 250 K C 2.204 178.751 176.600 -0.089 0.000 1.050 250 K CA 1.082 57.292 56.287 -0.129 0.000 0.938 250 K CB -0.280 32.191 32.500 -0.049 0.000 0.718 250 K HN 0.355 nan 8.250 nan 0.000 0.442 251 Y N 0.312 120.491 120.300 -0.202 0.000 2.114 251 Y HA -0.189 4.360 4.550 -0.002 0.000 0.284 251 Y C 1.596 177.326 175.900 -0.284 0.000 1.143 251 Y CA 1.868 59.787 58.100 -0.301 0.000 1.135 251 Y CB -0.409 37.760 38.460 -0.485 0.000 0.980 251 Y HN 0.030 nan 8.280 nan 0.000 0.499 252 F N -0.687 119.186 119.950 -0.128 0.000 2.335 252 F HA -0.090 4.436 4.527 -0.002 0.000 0.296 252 F C 2.122 177.819 175.800 -0.172 0.000 1.091 252 F CA 0.635 58.521 58.000 -0.189 0.000 1.399 252 F CB 0.081 39.098 39.000 0.028 0.000 1.067 252 F HN 0.049 nan 8.300 nan 0.000 0.520 253 Q N -0.579 119.190 119.800 -0.050 0.000 2.352 253 Q HA 0.245 4.584 4.340 -0.002 0.000 0.212 253 Q C 1.818 177.646 176.000 -0.286 0.000 0.888 253 Q CA 0.872 56.560 55.803 -0.191 0.000 0.934 253 Q CB 0.773 29.298 28.738 -0.355 0.000 1.093 253 Q HN 0.471 nan 8.270 nan 0.000 0.523 254 G N 1.181 109.817 108.800 -0.274 0.000 2.176 254 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.253 254 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.253 254 G C -0.102 174.760 174.900 -0.063 0.000 0.979 254 G CA 0.655 45.674 45.100 -0.134 0.000 0.641 254 G HN 0.385 nan 8.290 nan 0.000 0.530 255 Y N 0.479 120.797 120.300 0.030 0.000 2.598 255 Y HA 0.767 5.316 4.550 -0.002 0.000 0.340 255 Y C -0.119 175.785 175.900 0.007 0.000 1.038 255 Y CA -1.906 56.206 58.100 0.021 0.000 1.100 255 Y CB 1.004 39.482 38.460 0.030 0.000 1.281 255 Y HN 0.173 nan 8.280 nan 0.000 0.488 256 D N 0.945 121.471 120.400 0.210 0.000 2.272 256 D HA 0.273 4.912 4.640 -0.002 0.000 0.247 256 D C -0.532 175.863 176.300 0.159 0.000 0.990 256 D CA -0.629 53.439 54.000 0.113 0.000 0.931 256 D CB 2.271 43.090 40.800 0.031 0.000 1.195 256 D HN 0.817 nan 8.370 nan 0.000 0.477 257 L N 0.882 122.170 121.223 0.108 0.000 3.066 257 L HA 0.310 4.649 4.340 -0.002 0.000 0.265 257 L C 1.438 178.443 176.870 0.225 0.000 1.232 257 L CA -0.095 54.817 54.840 0.121 0.000 1.031 257 L CB -0.065 41.968 42.059 -0.043 0.000 1.379 257 L HN 0.887 nan 8.230 nan 0.000 0.563 258 G N 0.474 109.309 108.800 0.059 0.000 2.561 258 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.289 258 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.289 258 G C -0.554 174.137 174.900 -0.347 0.000 1.169 258 G CA 0.075 45.112 45.100 -0.105 0.000 0.980 258 G HN 0.165 nan 8.290 nan 0.000 0.550 259 Y N 1.957 122.322 120.300 0.109 0.000 2.485 259 Y HA 0.629 5.178 4.550 -0.002 0.000 0.345 259 Y C -1.717 174.045 175.900 -0.230 0.000 0.998 259 Y CA -1.581 56.450 58.100 -0.115 0.000 1.059 259 Y CB 2.252 40.694 38.460 -0.030 0.000 1.234 259 Y HN 0.493 nan 8.280 nan 0.000 0.461 260 P HA 0.175 nan 4.420 nan 0.000 0.279 260 P C -1.028 176.056 177.300 -0.361 0.000 1.282 260 P CA -0.660 62.237 63.100 -0.338 0.000 0.788 260 P CB 0.943 32.382 31.700 -0.435 0.000 1.139 261 R N 0.690 120.835 120.500 -0.592 0.000 2.246 261 R HA 0.400 4.739 4.340 -0.002 0.000 0.332 261 R C -2.336 173.668 176.300 -0.493 0.000 0.974 261 R CA -2.144 53.504 56.100 -0.753 0.000 0.837 261 R CB 0.151 29.783 30.300 -1.113 0.000 1.145 261 R HN 0.267 nan 8.270 nan 0.000 0.467 262 P HA -0.027 nan 4.420 nan 0.000 0.263 262 P C -2.020 174.938 177.300 -0.570 0.000 1.175 262 P CA -0.775 61.863 63.100 -0.770 0.000 0.761 262 P CB 0.354 31.662 31.700 -0.654 0.000 0.794 263 P HA 0.041 nan 4.420 nan 0.000 0.247 263 P C 0.065 176.931 177.300 -0.724 0.000 1.225 263 P CA 0.599 63.159 63.100 -0.900 0.000 0.768 263 P CB 0.147 31.650 31.700 -0.329 0.000 1.020 264 I N 1.151 121.430 120.570 -0.485 0.000 2.293 264 I HA 0.159 4.328 4.170 -0.002 0.000 0.299 264 I C 0.547 176.506 176.117 -0.264 0.000 1.153 264 I CA -0.951 60.203 61.300 -0.244 0.000 1.302 264 I CB -1.647 36.295 38.000 -0.095 0.000 1.460 264 I HN -0.192 nan 8.210 nan 0.000 0.552 265 F N 7.416 127.344 119.950 -0.037 0.000 2.379 265 F HA 0.402 4.929 4.527 -0.001 0.000 0.332 265 F C -1.494 174.276 175.800 -0.051 0.000 1.096 265 F CA -2.028 55.942 58.000 -0.050 0.000 1.105 265 F CB 0.417 39.395 39.000 -0.035 0.000 1.189 265 F HN 0.309 nan 8.300 nan 0.000 0.515 266 P HA 0.033 nan 4.420 nan 0.000 0.269 266 P C -0.442 176.884 177.300 0.044 0.000 1.209 266 P CA -0.080 63.047 63.100 0.045 0.000 0.776 266 P CB 0.655 32.414 31.700 0.098 0.000 0.876 267 L N 2.023 123.245 121.223 -0.002 0.000 2.483 267 L HA 0.045 4.384 4.340 -0.002 0.000 0.276 267 L C 1.318 178.136 176.870 -0.086 0.000 1.213 267 L CA 0.021 54.821 54.840 -0.067 0.000 0.843 267 L CB -0.243 41.750 42.059 -0.110 0.000 1.107 267 L HN 0.500 nan 8.230 nan 0.000 0.487 268 D N 0.312 120.628 120.400 -0.140 0.000 2.377 268 D HA 0.004 4.643 4.640 -0.002 0.000 0.245 268 D C 0.527 176.743 176.300 -0.139 0.000 1.196 268 D CA -0.531 53.397 54.000 -0.120 0.000 0.962 268 D CB 0.611 41.339 40.800 -0.119 0.000 1.127 268 D HN 0.370 nan 8.370 nan 0.000 0.471 269 D N -0.490 119.851 120.400 -0.099 0.000 2.133 269 D HA -0.221 4.418 4.640 -0.002 0.000 0.192 269 D C 1.553 177.775 176.300 -0.129 0.000 1.001 269 D CA 1.650 55.593 54.000 -0.095 0.000 0.844 269 D CB -0.139 40.622 40.800 -0.064 0.000 0.944 269 D HN 0.652 nan 8.370 nan 0.000 0.447 270 E N 0.985 121.098 120.200 -0.145 0.000 2.072 270 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 270 E C 1.832 178.278 176.600 -0.257 0.000 0.985 270 E CA 1.226 57.531 56.400 -0.158 0.000 0.801 270 E CB -0.101 29.521 29.700 -0.130 0.000 0.750 270 E HN 0.332 nan 8.360 nan 0.000 0.452 271 E N 0.206 120.152 120.200 -0.422 0.000 2.077 271 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 271 E C 2.047 178.356 176.600 -0.486 0.000 0.989 271 E CA 1.192 57.075 56.400 -0.862 0.000 0.800 271 E CB -0.154 28.880 29.700 -1.109 0.000 0.746 271 E HN 0.414 nan 8.360 nan 0.000 0.452 272 E N 1.213 121.242 120.200 -0.285 0.000 2.038 272 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 272 E C 2.156 178.661 176.600 -0.158 0.000 1.000 272 E CA 1.139 57.434 56.400 -0.176 0.000 0.803 272 E CB 0.058 29.677 29.700 -0.135 0.000 0.750 272 E HN 0.078 nan 8.360 nan 0.000 0.448 273 R N -0.055 120.360 120.500 -0.142 0.000 2.096 273 R HA -0.199 4.140 4.340 -0.002 0.000 0.240 273 R C 2.649 178.896 176.300 -0.088 0.000 1.139 273 R CA 2.196 58.229 56.100 -0.112 0.000 0.952 273 R CB -0.183 30.066 30.300 -0.086 0.000 0.854 273 R HN 0.360 nan 8.270 nan 0.000 0.436 274 Q N -0.039 119.729 119.800 -0.053 0.000 2.124 274 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 274 Q C 2.108 178.164 176.000 0.093 0.000 0.977 274 Q CA 1.100 56.938 55.803 0.058 0.000 0.850 274 Q CB -0.104 28.752 28.738 0.196 0.000 0.901 274 Q HN 0.197 nan 8.270 nan 0.000 0.429 275 L N 0.681 121.965 121.223 0.101 0.000 2.027 275 L HA -0.140 4.198 4.340 -0.002 0.000 0.206 275 L C 1.942 178.722 176.870 -0.149 0.000 1.074 275 L CA 1.588 56.457 54.840 0.048 0.000 0.745 275 L CB -0.394 41.704 42.059 0.066 0.000 0.898 275 L HN 0.193 nan 8.230 nan 0.000 0.433 276 I N -0.440 119.965 120.570 -0.274 0.000 2.208 276 I HA -0.297 3.871 4.170 -0.002 0.000 0.245 276 I C 2.360 178.288 176.117 -0.314 0.000 1.097 276 I CA 1.214 62.205 61.300 -0.516 0.000 1.363 276 I CB -0.468 37.194 38.000 -0.564 0.000 1.051 276 I HN 0.280 nan 8.210 nan 0.000 0.413 277 K N 0.641 120.944 120.400 -0.162 0.000 2.211 277 K HA -0.125 4.194 4.320 -0.002 0.000 0.203 277 K C 1.961 178.528 176.600 -0.055 0.000 1.050 277 K CA 0.830 57.067 56.287 -0.085 0.000 0.945 277 K CB -0.063 32.410 32.500 -0.045 0.000 0.732 277 K HN 0.256 nan 8.250 nan 0.000 0.451 278 K N 0.659 121.025 120.400 -0.056 0.000 2.217 278 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 278 K C 1.974 178.565 176.600 -0.014 0.000 1.051 278 K CA 0.930 57.200 56.287 -0.030 0.000 0.952 278 K CB 0.095 32.578 32.500 -0.028 0.000 0.736 278 K HN 0.160 nan 8.250 nan 0.000 0.453 279 V N -3.064 116.823 119.914 -0.045 0.000 3.643 279 V HA 0.165 4.284 4.120 -0.002 0.000 0.280 279 V C 1.701 177.870 176.094 0.125 0.000 1.351 279 V CA 0.132 62.468 62.300 0.059 0.000 1.073 279 V CB 0.170 32.056 31.823 0.104 0.000 0.863 279 V HN 0.013 nan 8.190 nan 0.000 0.436 280 E N 2.107 122.329 120.200 0.036 0.000 2.049 280 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 280 E C 2.182 178.861 176.600 0.131 0.000 1.007 280 E CA 2.011 58.476 56.400 0.108 0.000 0.809 280 E CB -0.525 29.199 29.700 0.041 0.000 0.749 280 E HN 0.713 nan 8.360 nan 0.000 0.450 281 G N 0.382 109.236 108.800 0.090 0.000 2.443 281 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.219 281 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.219 281 G C 1.498 176.464 174.900 0.111 0.000 1.131 281 G CA 0.488 45.639 45.100 0.085 0.000 0.775 281 G HN 0.150 nan 8.290 nan 0.000 0.547 282 I N -0.176 120.481 120.570 0.146 0.000 2.286 282 I HA -0.044 4.125 4.170 -0.002 0.000 0.245 282 I C 2.739 178.979 176.117 0.205 0.000 1.104 282 I CA 0.764 62.163 61.300 0.165 0.000 1.397 282 I CB -0.201 37.911 38.000 0.186 0.000 1.072 282 I HN 0.091 nan 8.210 nan 0.000 0.417 283 R N 1.565 122.249 120.500 0.306 0.000 2.096 283 R HA -0.246 4.093 4.340 -0.002 0.000 0.240 283 R C 2.335 178.742 176.300 0.178 0.000 1.139 283 R CA 1.952 58.252 56.100 0.333 0.000 0.952 283 R CB -0.332 30.194 30.300 0.377 0.000 0.854 283 R HN 0.364 nan 8.270 nan 0.000 0.436 284 A N 0.966 123.871 122.820 0.140 0.000 1.902 284 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 284 A C 2.062 179.691 177.584 0.075 0.000 1.181 284 A CA 1.768 53.860 52.037 0.091 0.000 0.623 284 A CB -0.384 18.661 19.000 0.075 0.000 0.818 284 A HN 0.383 nan 8.150 nan 0.000 0.443 285 K N -0.993 119.456 120.400 0.080 0.000 2.063 285 K HA -0.100 4.219 4.320 -0.002 0.000 0.208 285 K C 1.737 178.371 176.600 0.056 0.000 1.048 285 K CA 1.239 57.565 56.287 0.065 0.000 0.928 285 K CB -0.248 32.294 32.500 0.070 0.000 0.713 285 K HN 0.302 nan 8.250 nan 0.000 0.442 286 L N 0.220 121.484 121.223 0.067 0.000 2.093 286 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 286 L C 2.097 178.988 176.870 0.035 0.000 1.085 286 L CA 1.333 56.200 54.840 0.044 0.000 0.755 286 L CB -0.608 41.478 42.059 0.044 0.000 0.904 286 L HN -0.030 nan 8.230 nan 0.000 0.435 287 V N -0.467 119.475 119.914 0.048 0.000 2.295 287 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 287 V C 2.557 178.666 176.094 0.026 0.000 1.049 287 V CA 1.762 64.083 62.300 0.035 0.000 1.024 287 V CB -0.512 31.335 31.823 0.041 0.000 0.648 287 V HN 0.525 nan 8.190 nan 0.000 0.447 288 E N 0.123 120.341 120.200 0.031 0.000 2.153 288 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 288 E C 1.896 178.507 176.600 0.018 0.000 0.988 288 E CA 1.099 57.514 56.400 0.024 0.000 0.811 288 E CB -0.055 29.662 29.700 0.029 0.000 0.746 288 E HN 0.582 nan 8.360 nan 0.000 0.466 289 L N 0.579 121.812 121.223 0.018 0.000 2.627 289 L HA 0.051 4.390 4.340 -0.002 0.000 0.233 289 L C 0.782 177.654 176.870 0.003 0.000 1.144 289 L CA 0.356 55.202 54.840 0.009 0.000 0.892 289 L CB -0.024 42.039 42.059 0.007 0.000 1.039 289 L HN 0.022 nan 8.230 nan 0.000 0.442 290 K N -1.403 119.000 120.400 0.005 0.000 3.274 290 K HA -0.254 4.065 4.320 -0.002 0.000 0.300 290 K C 1.056 177.653 176.600 -0.005 0.000 1.230 290 K CA 0.880 57.168 56.287 0.001 0.000 0.884 290 K CB -2.051 30.448 32.500 -0.001 0.000 1.242 290 K HN 0.376 nan 8.250 nan 0.000 0.467 291 I N 0.413 120.979 120.570 -0.007 0.000 2.406 291 I HA -0.099 4.070 4.170 -0.002 0.000 0.249 291 I C 1.182 177.292 176.117 -0.013 0.000 1.122 291 I CA 0.990 62.279 61.300 -0.017 0.000 1.431 291 I CB 0.097 38.080 38.000 -0.028 0.000 1.087 291 I HN 0.104 nan 8.210 nan 0.000 0.424 292 L N 0.907 122.130 121.223 0.001 0.000 2.342 292 L HA 0.402 4.741 4.340 -0.002 0.000 0.271 292 L C -0.341 176.537 176.870 0.013 0.000 1.008 292 L CA -0.991 53.855 54.840 0.011 0.000 0.818 292 L CB 1.612 43.690 42.059 0.032 0.000 1.296 292 L HN -0.042 nan 8.230 nan 0.000 0.427 293 K N 2.136 122.543 120.400 0.011 0.000 2.218 293 K HA 0.612 4.931 4.320 -0.002 0.000 0.276 293 K C -0.763 175.842 176.600 0.007 0.000 1.022 293 K CA -0.597 55.695 56.287 0.008 0.000 0.946 293 K CB 1.653 34.157 32.500 0.006 0.000 1.000 293 K HN 0.376 nan 8.250 nan 0.000 0.468 294 E N 0.000 120.205 120.200 0.008 0.000 2.725 294 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 294 E CA 0.000 56.403 56.400 0.005 0.000 0.976 294 E CB 0.000 29.701 29.700 0.001 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440