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 3eb0_1_A DATA FIRST_RESID 6 DATA SEQUENCE SKKYSLGKTL GTGXFGIVCE VFDIESGKRF ALKKVLQDPR YKNRELDIMK DATA SEQUENCE VLDHVNIIKL VDYFYTTXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXNKYLNV IMEYVPDTLH KVLKSFIRSG RSIPMNLISI YIYQLFRAVG DATA SEQUENCE FIHSLGICHR DIKPQNLLVN SKDNTLKLCD FGSAKKLIPS EPSVAXICSR DATA SEQUENCE FYRAPELMLG ATEYTPSIDL WSIGCVFGEL ILGKPLFSGE TSIDQLVRII DATA SEQUENCE QIMGTPTKEQ MIRMNPHYXX VRFPTLKAKD WRKILPEGTP SLAIDLLEQI DATA SEQUENCE LRYEPDLRIN PYEAMAHPFF DHLRNSXXXX XXXXXXXXXX XXXXIPQLFN DATA SEQUENCE FSPYELSIIP GNVLNRILPK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.593 174.600 -0.012 0.000 1.055 6 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 6 S CB 0.000 63.271 63.200 0.118 0.000 0.593 7 K N 1.978 122.331 120.400 -0.079 0.000 2.147 7 K HA 0.132 4.450 4.320 -0.003 0.000 0.205 7 K C 1.955 178.493 176.600 -0.104 0.000 1.049 7 K CA 1.157 57.408 56.287 -0.059 0.000 0.936 7 K CB -0.276 32.184 32.500 -0.068 0.000 0.722 7 K HN 0.286 nan 8.250 nan 0.000 0.446 8 K N 0.241 120.505 120.400 -0.226 0.000 2.152 8 K HA -0.088 4.231 4.320 -0.003 0.000 0.206 8 K C -0.339 175.940 176.600 -0.534 0.000 1.048 8 K CA 1.066 57.087 56.287 -0.444 0.000 0.933 8 K CB 0.060 32.144 32.500 -0.692 0.000 0.721 8 K HN 0.197 nan 8.250 nan 0.000 0.447 9 Y N 0.039 120.356 120.300 0.028 0.000 2.364 9 Y HA 0.170 4.720 4.550 -0.001 0.000 0.340 9 Y C -0.083 175.888 175.900 0.118 0.000 0.975 9 Y CA -1.160 57.005 58.100 0.108 0.000 1.089 9 Y CB 1.843 40.387 38.460 0.140 0.000 1.192 9 Y HN -0.131 nan 8.280 nan 0.000 0.454 10 S N 3.157 119.038 115.700 0.302 0.000 2.489 10 S HA 0.651 5.120 4.470 -0.003 0.000 0.291 10 S C -0.568 174.218 174.600 0.310 0.000 1.151 10 S CA -0.953 57.406 58.200 0.265 0.000 1.082 10 S CB 0.991 64.330 63.200 0.231 0.000 1.019 10 S HN 0.599 nan 8.310 nan 0.000 0.492 11 L N 2.126 123.474 121.223 0.208 0.000 2.439 11 L HA 0.569 4.907 4.340 -0.003 0.000 0.269 11 L C 0.940 177.953 176.870 0.238 0.000 1.179 11 L CA 0.436 55.367 54.840 0.152 0.000 0.828 11 L CB 0.663 42.778 42.059 0.093 0.000 1.106 11 L HN 1.167 nan 8.230 nan 0.000 0.467 12 G N 2.357 111.281 108.800 0.207 0.000 2.314 12 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.286 12 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.286 12 G C -0.624 174.289 174.900 0.021 0.000 1.270 12 G CA -0.892 44.222 45.100 0.024 0.000 1.277 12 G HN 0.528 nan 8.290 nan 0.000 0.635 13 K N 1.370 121.782 120.400 0.020 0.000 2.472 13 K HA 0.293 4.611 4.320 -0.003 0.000 0.280 13 K C 1.032 177.631 176.600 -0.001 0.000 1.028 13 K CA 0.378 56.677 56.287 0.020 0.000 1.045 13 K CB 0.248 32.766 32.500 0.029 0.000 0.902 13 K HN 0.354 nan 8.250 nan 0.000 0.478 14 T N 4.681 119.240 114.554 0.009 0.000 2.928 14 T HA 0.041 4.389 4.350 -0.003 0.000 0.305 14 T C 1.313 176.022 174.700 0.015 0.000 1.035 14 T CA 0.013 62.116 62.100 0.005 0.000 1.145 14 T CB 0.416 69.289 68.868 0.007 0.000 0.963 14 T HN 0.490 nan 8.240 nan 0.000 0.545 15 L N 1.570 122.802 121.223 0.015 0.000 2.642 15 L HA 0.410 4.748 4.340 -0.003 0.000 0.233 15 L C 1.175 178.057 176.870 0.020 0.000 1.077 15 L CA -0.156 54.702 54.840 0.031 0.000 0.879 15 L CB 0.370 42.458 42.059 0.048 0.000 1.151 15 L HN 0.828 nan 8.230 nan 0.000 0.495 16 G N -0.080 108.726 108.800 0.010 0.000 2.093 16 G HA2 0.357 4.315 3.960 -0.003 0.000 0.298 16 G HA3 0.357 4.315 3.960 -0.003 0.000 0.298 16 G C -0.515 174.384 174.900 -0.001 0.000 1.713 16 G CA -0.152 44.949 45.100 0.002 0.000 0.907 16 G HN -0.088 nan 8.290 nan 0.000 0.702 17 T N 0.707 115.260 114.554 -0.002 0.000 2.997 17 T HA 0.749 5.097 4.350 -0.003 0.000 0.311 17 T C 0.899 175.593 174.700 -0.009 0.000 1.079 17 T CA 0.600 62.699 62.100 -0.002 0.000 0.982 17 T CB 0.396 69.264 68.868 -0.000 0.000 1.032 17 T HN 1.289 nan 8.240 nan 0.000 0.581 21 G N -0.112 108.798 108.800 0.183 0.000 2.588 21 G HA2 0.584 4.542 3.960 -0.003 0.000 0.281 21 G HA3 0.584 4.542 3.960 -0.003 0.000 0.281 21 G C -1.884 173.050 174.900 0.056 0.000 1.223 21 G CA -0.464 44.718 45.100 0.135 0.000 0.871 21 G HN 0.025 nan 8.290 nan 0.000 0.492 22 I N -0.591 119.992 120.570 0.022 0.000 3.002 22 I HA 0.701 4.869 4.170 -0.003 0.000 0.310 22 I C -1.015 175.095 176.117 -0.012 0.000 1.087 22 I CA -1.231 60.067 61.300 -0.003 0.000 1.017 22 I CB 2.524 40.510 38.000 -0.024 0.000 1.226 22 I HN 0.298 nan 8.210 nan 0.000 0.443 23 V N 4.192 124.099 119.914 -0.011 0.000 2.525 23 V HA 0.460 4.578 4.120 -0.003 0.000 0.299 23 V C -0.637 175.449 176.094 -0.013 0.000 1.034 23 V CA -0.556 61.738 62.300 -0.011 0.000 0.863 23 V CB 1.107 32.934 31.823 0.007 0.000 0.999 23 V HN 0.793 nan 8.190 nan 0.000 0.423 24 C N 2.662 121.942 119.300 -0.033 0.000 2.822 24 C HA 0.624 5.082 4.460 -0.003 0.000 0.341 24 C C 0.153 175.087 174.990 -0.093 0.000 1.301 24 C CA -0.883 58.105 59.018 -0.050 0.000 1.706 24 C CB 1.923 29.628 27.740 -0.057 0.000 2.178 24 C HN 0.886 nan 8.230 nan 0.000 0.481 25 E N 0.528 120.633 120.200 -0.160 0.000 2.216 25 E HA 0.608 4.956 4.350 -0.003 0.000 0.279 25 E C -0.861 175.483 176.600 -0.427 0.000 0.997 25 E CA -0.212 55.972 56.400 -0.359 0.000 0.817 25 E CB 1.437 30.870 29.700 -0.445 0.000 1.096 25 E HN 0.548 nan 8.360 nan 0.000 0.393 26 V N -0.374 119.214 119.914 -0.543 0.000 3.130 26 V HA 0.636 4.754 4.120 -0.003 0.000 0.310 26 V C -1.082 174.665 176.094 -0.578 0.000 1.158 26 V CA -1.119 60.946 62.300 -0.392 0.000 1.029 26 V CB 1.347 33.130 31.823 -0.066 0.000 1.057 26 V HN 0.476 nan 8.190 nan 0.000 0.436 27 F N 0.402 120.476 119.950 0.207 0.000 2.507 27 F HA 0.471 4.996 4.527 -0.003 0.000 0.328 27 F C 0.211 176.166 175.800 0.258 0.000 1.136 27 F CA -0.583 57.531 58.000 0.189 0.000 0.930 27 F CB 1.446 40.481 39.000 0.059 0.000 1.166 27 F HN 0.604 nan 8.300 nan 0.000 0.436 28 D N 4.325 125.007 120.400 0.470 0.000 2.402 28 D HA -0.038 4.601 4.640 -0.003 0.000 0.268 28 D C 1.344 177.697 176.300 0.088 0.000 1.294 28 D CA 0.365 54.480 54.000 0.191 0.000 0.945 28 D CB 0.580 41.608 40.800 0.381 0.000 1.112 28 D HN 0.687 nan 8.370 nan 0.000 0.517 29 I N 1.390 121.945 120.570 -0.025 0.000 2.756 29 I HA -0.104 4.064 4.170 -0.003 0.000 0.262 29 I C 1.546 177.647 176.117 -0.027 0.000 1.225 29 I CA 0.848 62.140 61.300 -0.013 0.000 1.472 29 I CB 0.113 38.093 38.000 -0.033 0.000 1.094 29 I HN 0.156 nan 8.210 nan 0.000 0.454 30 E N 1.990 122.165 120.200 -0.042 0.000 2.075 30 E HA -0.131 4.217 4.350 -0.003 0.000 0.190 30 E C 2.229 178.833 176.600 0.006 0.000 0.969 30 E CA 1.904 58.288 56.400 -0.027 0.000 0.815 30 E CB -0.242 29.430 29.700 -0.046 0.000 0.776 30 E HN 0.598 nan 8.360 nan 0.000 0.457 31 S N -1.501 114.222 115.700 0.038 0.000 2.486 31 S HA 0.255 4.723 4.470 -0.003 0.000 0.220 31 S C 1.742 176.376 174.600 0.056 0.000 1.011 31 S CA 0.694 58.930 58.200 0.059 0.000 0.921 31 S CB 0.187 63.451 63.200 0.107 0.000 0.785 31 S HN 0.572 nan 8.310 nan 0.000 0.517 32 G N 1.383 110.225 108.800 0.070 0.000 2.179 32 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.260 32 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.260 32 G C 0.043 174.992 174.900 0.082 0.000 0.977 32 G CA 0.321 45.458 45.100 0.062 0.000 0.641 32 G HN 0.588 nan 8.290 nan 0.000 0.533 33 K N 0.223 120.655 120.400 0.055 0.000 2.258 33 K HA 0.378 4.697 4.320 -0.003 0.000 0.264 33 K C 0.599 177.067 176.600 -0.219 0.000 1.007 33 K CA -0.382 55.830 56.287 -0.124 0.000 0.941 33 K CB 0.856 33.202 32.500 -0.257 0.000 0.966 33 K HN 0.330 nan 8.250 nan 0.000 0.480 34 R N 2.195 122.458 120.500 -0.393 0.000 2.346 34 R HA 0.320 4.658 4.340 -0.003 0.000 0.311 34 R C -1.193 174.656 176.300 -0.751 0.000 0.983 34 R CA -0.252 55.576 56.100 -0.453 0.000 0.880 34 R CB 0.445 30.552 30.300 -0.321 0.000 1.100 34 R HN 0.360 nan 8.270 nan 0.000 0.453 35 F N 1.456 121.292 119.950 -0.190 0.000 2.679 35 F HA 0.672 5.197 4.527 -0.004 0.000 0.341 35 F C -0.005 175.681 175.800 -0.191 0.000 1.095 35 F CA -1.070 56.875 58.000 -0.092 0.000 1.004 35 F CB 1.699 40.684 39.000 -0.025 0.000 1.388 35 F HN 0.556 nan 8.300 nan 0.000 0.505 36 A N 1.354 124.283 122.820 0.182 0.000 2.304 36 A HA 0.704 5.022 4.320 -0.003 0.000 0.323 36 A C -1.590 175.987 177.584 -0.012 0.000 1.195 36 A CA -0.530 51.549 52.037 0.070 0.000 0.826 36 A CB 0.934 20.035 19.000 0.168 0.000 1.184 36 A HN 0.666 nan 8.150 nan 0.000 0.496 37 L N 1.982 123.161 121.223 -0.073 0.000 2.282 37 L HA 0.580 4.918 4.340 -0.003 0.000 0.288 37 L C -0.072 176.747 176.870 -0.084 0.000 1.033 37 L CA -0.127 54.639 54.840 -0.123 0.000 0.807 37 L CB 1.142 43.113 42.059 -0.146 0.000 1.209 37 L HN 0.626 nan 8.230 nan 0.000 0.423 38 K N 4.960 125.305 120.400 -0.092 0.000 2.367 38 K HA 0.345 4.663 4.320 -0.003 0.000 0.263 38 K C -0.969 175.574 176.600 -0.094 0.000 1.000 38 K CA -0.604 55.645 56.287 -0.064 0.000 0.891 38 K CB 0.742 33.223 32.500 -0.032 0.000 1.117 38 K HN 0.686 nan 8.250 nan 0.000 0.443 39 K N 4.190 124.544 120.400 -0.076 0.000 2.263 39 K HA 0.269 4.587 4.320 -0.003 0.000 0.272 39 K C -0.904 175.716 176.600 0.034 0.000 1.033 39 K CA -0.731 55.512 56.287 -0.073 0.000 0.884 39 K CB 1.034 33.454 32.500 -0.133 0.000 1.107 39 K HN 0.376 nan 8.250 nan 0.000 0.460 40 V N 2.190 122.161 119.914 0.095 0.000 2.680 40 V HA 0.475 4.593 4.120 -0.003 0.000 0.309 40 V C -0.511 175.729 176.094 0.243 0.000 1.052 40 V CA -1.387 61.017 62.300 0.175 0.000 0.908 40 V CB 1.422 33.309 31.823 0.107 0.000 1.001 40 V HN 0.688 nan 8.190 nan 0.000 0.431 41 L N 3.257 124.608 121.223 0.213 0.000 2.462 41 L HA 0.588 4.926 4.340 -0.003 0.000 0.272 41 L C -0.103 176.652 176.870 -0.192 0.000 1.166 41 L CA 1.054 55.836 54.840 -0.096 0.000 0.880 41 L CB 0.627 42.613 42.059 -0.122 0.000 1.142 41 L HN 1.062 nan 8.230 nan 0.000 0.473 42 Q N 3.108 122.794 119.800 -0.191 0.000 2.327 42 Q HA 0.302 4.640 4.340 -0.003 0.000 0.265 42 Q C -1.714 174.243 176.000 -0.071 0.000 0.993 42 Q CA -0.573 55.170 55.803 -0.101 0.000 0.885 42 Q CB 1.367 30.116 28.738 0.018 0.000 1.379 42 Q HN 0.593 nan 8.270 nan 0.000 0.408 43 D N 4.285 124.659 120.400 -0.043 0.000 2.312 43 D HA 0.315 4.953 4.640 -0.003 0.000 0.252 43 D C -1.838 174.472 176.300 0.016 0.000 1.150 43 D CA -1.990 52.006 54.000 -0.006 0.000 0.870 43 D CB 1.614 42.451 40.800 0.062 0.000 1.153 43 D HN 0.413 nan 8.370 nan 0.000 0.457 44 P HA 0.089 nan 4.420 nan 0.000 0.256 44 P C 0.715 177.948 177.300 -0.111 0.000 1.335 44 P CA 0.329 63.349 63.100 -0.133 0.000 0.808 44 P CB 0.007 31.534 31.700 -0.289 0.000 1.305 45 R N -1.384 119.067 120.500 -0.080 0.000 2.173 45 R HA 0.101 4.439 4.340 -0.003 0.000 0.208 45 R C 0.548 176.688 176.300 -0.268 0.000 1.035 45 R CA 0.928 56.917 56.100 -0.184 0.000 1.004 45 R CB -1.188 28.974 30.300 -0.230 0.000 0.917 45 R HN 0.226 nan 8.270 nan 0.000 0.462 46 Y N 0.530 120.803 120.300 -0.045 0.000 2.496 46 Y HA 0.401 4.949 4.550 -0.003 0.000 0.331 46 Y C 0.506 176.396 175.900 -0.017 0.000 1.140 46 Y CA -1.101 56.980 58.100 -0.031 0.000 1.166 46 Y CB 1.573 40.012 38.460 -0.035 0.000 1.249 46 Y HN 0.012 nan 8.280 nan 0.000 0.479 47 K N 1.706 122.209 120.400 0.171 0.000 2.380 47 K HA -0.044 4.274 4.320 -0.003 0.000 0.267 47 K C -0.240 176.415 176.600 0.091 0.000 0.990 47 K CA -0.021 56.328 56.287 0.103 0.000 0.946 47 K CB 0.298 32.844 32.500 0.077 0.000 0.937 47 K HN 0.593 nan 8.250 nan 0.000 0.491 48 N N 2.780 121.509 118.700 0.049 0.000 2.469 48 N HA 0.036 4.774 4.740 -0.003 0.000 0.253 48 N C 0.727 176.234 175.510 -0.005 0.000 0.970 48 N CA -0.032 53.028 53.050 0.018 0.000 0.940 48 N CB 0.955 39.445 38.487 0.006 0.000 1.128 48 N HN 0.546 nan 8.380 nan 0.000 0.503 49 R N 2.945 123.447 120.500 0.003 0.000 2.113 49 R HA -0.204 4.134 4.340 -0.003 0.000 0.244 49 R C 1.450 177.749 176.300 -0.001 0.000 1.142 49 R CA 1.826 57.928 56.100 0.004 0.000 0.953 49 R CB -0.018 30.290 30.300 0.012 0.000 0.860 49 R HN 0.723 nan 8.270 nan 0.000 0.438 50 E N 0.069 120.271 120.200 0.003 0.000 2.085 50 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 50 E C 2.070 178.649 176.600 -0.034 0.000 0.994 50 E CA 1.302 57.709 56.400 0.012 0.000 0.801 50 E CB -0.104 29.612 29.700 0.025 0.000 0.743 50 E HN 0.267 nan 8.360 nan 0.000 0.453 51 L N 1.699 122.870 121.223 -0.085 0.000 2.017 51 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 51 L C 1.685 178.463 176.870 -0.154 0.000 1.073 51 L CA 2.029 56.765 54.840 -0.173 0.000 0.745 51 L CB -0.507 41.375 42.059 -0.295 0.000 0.894 51 L HN 0.108 nan 8.230 nan 0.000 0.432 52 D N -0.415 119.922 120.400 -0.105 0.000 2.158 52 D HA -0.221 4.417 4.640 -0.003 0.000 0.197 52 D C 2.305 178.568 176.300 -0.061 0.000 0.995 52 D CA 1.854 55.811 54.000 -0.072 0.000 0.846 52 D CB -0.096 40.682 40.800 -0.037 0.000 0.941 52 D HN 0.442 nan 8.370 nan 0.000 0.456 53 I N 0.304 120.841 120.570 -0.055 0.000 2.193 53 I HA -0.232 3.937 4.170 -0.003 0.000 0.240 53 I C 2.370 178.405 176.117 -0.138 0.000 1.084 53 I CA 0.528 61.785 61.300 -0.071 0.000 1.365 53 I CB -0.140 37.845 38.000 -0.026 0.000 1.064 53 I HN -0.079 nan 8.210 nan 0.000 0.410 54 M N 0.681 120.195 119.600 -0.143 0.000 2.103 54 M HA -0.310 4.168 4.480 -0.003 0.000 0.255 54 M C 2.117 178.355 176.300 -0.104 0.000 1.074 54 M CA 1.857 57.068 55.300 -0.149 0.000 1.090 54 M CB -1.287 31.254 32.600 -0.099 0.000 1.325 54 M HN 0.144 nan 8.290 nan 0.000 0.403 55 K N -0.928 119.423 120.400 -0.082 0.000 2.520 55 K HA -0.064 4.254 4.320 -0.003 0.000 0.197 55 K C 1.685 178.272 176.600 -0.022 0.000 1.043 55 K CA 0.477 56.740 56.287 -0.040 0.000 0.944 55 K CB 0.105 32.580 32.500 -0.042 0.000 0.770 55 K HN 0.169 nan 8.250 nan 0.000 0.480 56 V N 0.452 120.344 119.914 -0.037 0.000 3.562 56 V HA 0.086 4.204 4.120 -0.003 0.000 0.270 56 V C 0.084 176.202 176.094 0.040 0.000 1.418 56 V CA -0.064 62.226 62.300 -0.016 0.000 1.033 56 V CB 0.431 32.231 31.823 -0.037 0.000 0.820 56 V HN 0.139 nan 8.190 nan 0.000 0.441 57 L N 2.252 123.480 121.223 0.008 0.000 2.454 57 L HA 0.332 4.670 4.340 -0.003 0.000 0.284 57 L C -0.445 176.445 176.870 0.034 0.000 1.139 57 L CA 0.232 55.111 54.840 0.065 0.000 0.911 57 L CB -0.063 41.911 42.059 -0.143 0.000 1.262 57 L HN 0.138 nan 8.230 nan 0.000 0.453 58 D N 3.270 123.709 120.400 0.065 0.000 2.438 58 D HA 0.275 4.913 4.640 -0.003 0.000 0.257 58 D C -0.880 175.260 176.300 -0.267 0.000 1.148 58 D CA -0.097 53.874 54.000 -0.047 0.000 0.902 58 D CB 0.468 41.283 40.800 0.024 0.000 1.062 58 D HN 0.404 nan 8.370 nan 0.000 0.518 59 H N 2.912 121.728 119.070 -0.423 0.000 3.085 59 H HA 0.123 4.677 4.556 -0.003 0.000 0.356 59 H C -0.240 174.943 175.328 -0.243 0.000 1.178 59 H CA -0.581 55.150 56.048 -0.528 0.000 1.214 59 H CB 1.980 31.072 29.762 -1.116 0.000 1.881 59 H HN 0.106 nan 8.280 nan 0.000 0.538 60 V N 3.835 123.324 119.914 -0.709 0.000 2.720 60 V HA -0.164 3.955 4.120 -0.003 0.000 0.256 60 V C 0.524 176.519 176.094 -0.165 0.000 1.082 60 V CA 2.294 64.373 62.300 -0.369 0.000 1.101 60 V CB -0.384 31.218 31.823 -0.367 0.000 0.693 60 V HN 0.626 nan 8.190 nan 0.000 0.479 61 N N -0.580 118.118 118.700 -0.004 0.000 2.275 61 N HA 0.431 5.169 4.740 -0.003 0.000 0.236 61 N C -0.656 174.962 175.510 0.179 0.000 1.154 61 N CA -0.051 53.088 53.050 0.148 0.000 0.866 61 N CB 0.602 39.222 38.487 0.222 0.000 1.093 61 N HN 0.389 nan 8.380 nan 0.000 0.515 62 I N 0.037 120.697 120.570 0.150 0.000 2.769 62 I HA 0.332 4.500 4.170 -0.003 0.000 0.298 62 I C -0.751 175.419 176.117 0.089 0.000 1.128 62 I CA -1.144 60.241 61.300 0.141 0.000 1.031 62 I CB 2.394 40.472 38.000 0.130 0.000 1.235 62 I HN -0.144 nan 8.210 nan 0.000 0.423 63 I N 4.757 125.402 120.570 0.126 0.000 2.452 63 I HA 0.086 4.254 4.170 -0.003 0.000 0.287 63 I C 0.202 176.358 176.117 0.064 0.000 1.079 63 I CA 0.373 61.733 61.300 0.099 0.000 1.387 63 I CB 0.105 38.185 38.000 0.133 0.000 1.404 63 I HN 0.400 nan 8.210 nan 0.000 0.522 64 K N 5.997 126.431 120.400 0.055 0.000 2.185 64 K HA 0.309 4.627 4.320 -0.003 0.000 0.271 64 K C -0.642 175.983 176.600 0.043 0.000 1.013 64 K CA -0.780 55.529 56.287 0.036 0.000 0.943 64 K CB 0.914 33.438 32.500 0.040 0.000 0.998 64 K HN 0.396 nan 8.250 nan 0.000 0.468 65 L N 3.311 124.546 121.223 0.020 0.000 2.426 65 L HA 0.034 4.372 4.340 -0.003 0.000 0.271 65 L C 0.247 177.128 176.870 0.019 0.000 1.169 65 L CA 0.559 55.411 54.840 0.020 0.000 0.836 65 L CB 1.233 43.304 42.059 0.019 0.000 1.112 65 L HN 0.565 nan 8.230 nan 0.000 0.465 66 V N 1.767 121.669 119.914 -0.020 0.000 3.137 66 V HA 0.377 4.495 4.120 -0.003 0.000 0.236 66 V C -0.146 175.903 176.094 -0.074 0.000 1.260 66 V CA 0.464 62.709 62.300 -0.092 0.000 1.244 66 V CB 0.398 32.034 31.823 -0.313 0.000 1.016 66 V HN 0.885 nan 8.190 nan 0.000 0.477 67 D N -1.218 119.157 120.400 -0.041 0.000 2.653 67 D HA 0.413 5.051 4.640 -0.003 0.000 0.258 67 D C -1.959 174.402 176.300 0.101 0.000 1.252 67 D CA -0.273 53.730 54.000 0.005 0.000 0.777 67 D CB 2.443 43.268 40.800 0.043 0.000 1.339 67 D HN 0.190 nan 8.370 nan 0.000 0.422 68 Y N -0.236 120.081 120.300 0.028 0.000 2.521 68 Y HA 0.681 5.230 4.550 -0.002 0.000 0.328 68 Y C -1.694 174.210 175.900 0.007 0.000 1.151 68 Y CA -1.382 56.660 58.100 -0.098 0.000 1.054 68 Y CB 0.713 39.060 38.460 -0.188 0.000 1.338 68 Y HN 0.323 nan 8.280 nan 0.000 0.453 69 F N -0.349 119.510 119.950 -0.151 0.000 2.741 69 F HA 0.819 5.346 4.527 -0.001 0.000 0.313 69 F C -2.115 173.502 175.800 -0.304 0.000 1.153 69 F CA -1.997 55.887 58.000 -0.194 0.000 0.931 69 F CB 1.095 40.067 39.000 -0.045 0.000 1.335 69 F HN 0.487 nan 8.300 nan 0.000 0.460 70 Y N -0.498 119.974 120.300 0.287 0.000 2.568 70 Y HA 0.819 5.366 4.550 -0.004 0.000 0.327 70 Y C 0.293 176.350 175.900 0.263 0.000 1.163 70 Y CA -0.849 57.357 58.100 0.178 0.000 1.219 70 Y CB 2.140 40.682 38.460 0.137 0.000 1.308 70 Y HN 0.854 nan 8.280 nan 0.000 0.503 71 T N -0.144 114.628 114.554 0.364 0.000 2.827 71 T HA 0.462 4.810 4.350 -0.003 0.000 0.328 71 T C -0.956 173.921 174.700 0.295 0.000 1.598 71 T CA -0.764 61.523 62.100 0.312 0.000 1.043 71 T CB 1.567 70.608 68.868 0.287 0.000 1.447 71 T HN 0.858 nan 8.240 nan 0.000 0.491 111 K N 1.254 121.425 120.400 -0.382 0.000 2.292 111 K HA 0.847 5.165 4.320 -0.003 0.000 0.257 111 K C -1.369 175.016 176.600 -0.359 0.000 0.940 111 K CA -0.582 55.570 56.287 -0.224 0.000 0.811 111 K CB 0.869 33.316 32.500 -0.089 0.000 1.120 111 K HN 0.727 nan 8.250 nan 0.000 0.428 112 Y N 0.523 120.872 120.300 0.083 0.000 2.446 112 Y HA 0.586 5.134 4.550 -0.003 0.000 0.345 112 Y C -0.135 175.791 175.900 0.044 0.000 0.984 112 Y CA -1.382 56.746 58.100 0.046 0.000 1.058 112 Y CB 2.273 40.740 38.460 0.012 0.000 1.220 112 Y HN 0.599 nan 8.280 nan 0.000 0.455 113 L N 4.134 125.432 121.223 0.125 0.000 2.295 113 L HA 0.517 4.855 4.340 -0.003 0.000 0.285 113 L C -1.007 175.725 176.870 -0.231 0.000 1.035 113 L CA -0.383 54.389 54.840 -0.112 0.000 0.806 113 L CB 0.716 42.727 42.059 -0.080 0.000 1.214 113 L HN 0.584 nan 8.230 nan 0.000 0.426 114 N N 4.908 123.310 118.700 -0.497 0.000 2.476 114 N HA 0.322 5.060 4.740 -0.003 0.000 0.257 114 N C -1.378 173.815 175.510 -0.530 0.000 0.970 114 N CA -0.378 52.284 53.050 -0.646 0.000 0.938 114 N CB 2.133 39.811 38.487 -1.350 0.000 1.144 114 N HN 0.377 nan 8.380 nan 0.000 0.500 115 V N 3.651 123.378 119.914 -0.311 0.000 2.350 115 V HA 0.354 4.472 4.120 -0.003 0.000 0.276 115 V C 0.231 176.215 176.094 -0.183 0.000 1.028 115 V CA -0.679 61.509 62.300 -0.187 0.000 0.860 115 V CB 0.937 32.686 31.823 -0.123 0.000 0.990 115 V HN 0.463 nan 8.190 nan 0.000 0.453 116 I N 6.438 126.899 120.570 -0.181 0.000 2.315 116 I HA 0.520 4.688 4.170 -0.003 0.000 0.291 116 I C 0.165 176.206 176.117 -0.127 0.000 1.006 116 I CA 0.375 61.532 61.300 -0.238 0.000 1.265 116 I CB 1.231 38.959 38.000 -0.454 0.000 1.387 116 I HN 0.557 nan 8.210 nan 0.000 0.475 117 M N 3.985 123.571 119.600 -0.024 0.000 2.619 117 M HA 0.387 4.865 4.480 -0.003 0.000 0.297 117 M C -0.085 176.369 176.300 0.257 0.000 1.229 117 M CA -0.872 54.475 55.300 0.078 0.000 0.860 117 M CB 1.856 34.504 32.600 0.080 0.000 1.741 117 M HN 0.421 nan 8.290 nan 0.000 0.462 118 E N 1.099 121.452 120.200 0.255 0.000 2.568 118 E HA -0.102 4.246 4.350 -0.003 0.000 0.262 118 E C -1.856 174.899 176.600 0.258 0.000 0.961 118 E CA 0.563 57.139 56.400 0.293 0.000 0.945 118 E CB 0.579 30.382 29.700 0.171 0.000 0.924 118 E HN 0.505 nan 8.360 nan 0.000 0.467 119 Y N 3.824 124.174 120.300 0.084 0.000 2.393 119 Y HA 0.475 5.023 4.550 -0.003 0.000 0.341 119 Y C -1.316 174.585 175.900 0.001 0.000 0.988 119 Y CA -0.816 57.297 58.100 0.021 0.000 1.078 119 Y CB 1.282 39.721 38.460 -0.037 0.000 1.203 119 Y HN 0.226 nan 8.280 nan 0.000 0.453 120 V N 8.204 127.670 119.914 -0.745 0.000 2.588 120 V HA 0.331 4.449 4.120 -0.003 0.000 0.304 120 V C -1.903 173.634 176.094 -0.928 0.000 1.042 120 V CA -1.574 60.348 62.300 -0.630 0.000 0.877 120 V CB 1.997 33.657 31.823 -0.272 0.000 0.996 120 V HN 0.780 nan 8.190 nan 0.000 0.425 121 P HA 0.142 nan 4.420 nan 0.000 0.245 121 P C -0.219 176.990 177.300 -0.152 0.000 1.212 121 P CA 0.719 63.608 63.100 -0.352 0.000 0.774 121 P CB 0.593 32.251 31.700 -0.071 0.000 0.999 122 D N -1.000 119.304 120.400 -0.161 0.000 2.609 122 D HA 0.282 4.920 4.640 -0.003 0.000 0.239 122 D C -0.850 175.399 176.300 -0.086 0.000 1.229 122 D CA -0.186 53.767 54.000 -0.079 0.000 0.808 122 D CB 2.135 42.907 40.800 -0.047 0.000 1.448 122 D HN -0.153 nan 8.370 nan 0.000 0.433 123 T N -0.522 114.006 114.554 -0.044 0.000 2.888 123 T HA 0.312 4.660 4.350 -0.003 0.000 0.284 123 T C 1.107 175.767 174.700 -0.067 0.000 1.017 123 T CA -0.682 61.391 62.100 -0.045 0.000 1.022 123 T CB 1.269 70.153 68.868 0.026 0.000 1.013 123 T HN 0.216 nan 8.240 nan 0.000 0.465 124 L N 1.510 122.654 121.223 -0.132 0.000 2.187 124 L HA -0.007 4.332 4.340 -0.003 0.000 0.213 124 L C 2.354 179.192 176.870 -0.053 0.000 1.100 124 L CA 2.268 56.999 54.840 -0.180 0.000 0.765 124 L CB -1.285 40.615 42.059 -0.265 0.000 0.904 124 L HN 1.040 nan 8.230 nan 0.000 0.437 125 H N -0.618 118.401 119.070 -0.085 0.000 2.321 125 H HA -0.131 4.423 4.556 -0.003 0.000 0.300 125 H C 2.126 177.447 175.328 -0.012 0.000 1.087 125 H CA 2.067 58.091 56.048 -0.039 0.000 1.319 125 H CB -0.005 29.738 29.762 -0.031 0.000 1.379 125 H HN 0.286 nan 8.280 nan 0.000 0.501 126 K N -0.064 120.238 120.400 -0.163 0.000 2.147 126 K HA -0.079 4.239 4.320 -0.003 0.000 0.205 126 K C 2.237 178.772 176.600 -0.109 0.000 1.049 126 K CA 1.134 57.310 56.287 -0.185 0.000 0.936 126 K CB 0.022 32.500 32.500 -0.036 0.000 0.722 126 K HN 0.178 nan 8.250 nan 0.000 0.446 127 V N 2.108 122.000 119.914 -0.036 0.000 2.283 127 V HA -0.222 3.896 4.120 -0.003 0.000 0.243 127 V C 2.227 178.438 176.094 0.194 0.000 1.039 127 V CA 1.319 63.667 62.300 0.081 0.000 1.016 127 V CB -0.349 31.547 31.823 0.121 0.000 0.650 127 V HN 0.366 nan 8.190 nan 0.000 0.449 128 L N 0.370 121.654 121.223 0.101 0.000 2.012 128 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 128 L C 2.409 179.314 176.870 0.058 0.000 1.073 128 L CA 2.340 57.241 54.840 0.101 0.000 0.748 128 L CB -0.680 41.386 42.059 0.012 0.000 0.891 128 L HN 0.334 nan 8.230 nan 0.000 0.431 129 K N -0.762 119.590 120.400 -0.081 0.000 2.442 129 K HA -0.089 4.230 4.320 -0.003 0.000 0.198 129 K C 1.803 178.366 176.600 -0.062 0.000 1.044 129 K CA 1.160 57.377 56.287 -0.117 0.000 0.948 129 K CB 0.183 32.502 32.500 -0.301 0.000 0.762 129 K HN 0.318 nan 8.250 nan 0.000 0.472 130 S N -0.585 115.093 115.700 -0.036 0.000 2.456 130 S HA 0.076 4.545 4.470 -0.003 0.000 0.224 130 S C 1.235 175.788 174.600 -0.079 0.000 1.035 130 S CA 0.070 58.223 58.200 -0.078 0.000 0.940 130 S CB -0.103 63.014 63.200 -0.139 0.000 0.799 130 S HN 0.204 nan 8.310 nan 0.000 0.508 131 F N 2.013 121.944 119.950 -0.032 0.000 2.186 131 F HA 0.060 4.585 4.527 -0.003 0.000 0.299 131 F C 1.879 177.665 175.800 -0.024 0.000 1.090 131 F CA 0.785 58.774 58.000 -0.018 0.000 1.307 131 F CB -0.432 38.564 39.000 -0.007 0.000 1.019 131 F HN 0.137 nan 8.300 nan 0.000 0.489 132 I N -0.798 119.864 120.570 0.153 0.000 2.252 132 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 132 I C 2.521 178.659 176.117 0.036 0.000 1.102 132 I CA 0.854 62.196 61.300 0.071 0.000 1.385 132 I CB -0.356 37.662 38.000 0.029 0.000 1.064 132 I HN -0.037 nan 8.210 nan 0.000 0.414 133 R N 0.752 121.259 120.500 0.012 0.000 2.083 133 R HA -0.161 4.177 4.340 -0.003 0.000 0.237 133 R C 2.465 178.759 176.300 -0.010 0.000 1.137 133 R CA 1.993 58.087 56.100 -0.010 0.000 0.951 133 R CB -1.025 29.256 30.300 -0.031 0.000 0.851 133 R HN 0.492 nan 8.270 nan 0.000 0.434 134 S N -0.827 114.863 115.700 -0.015 0.000 2.555 134 S HA 0.028 4.496 4.470 -0.003 0.000 0.230 134 S C 1.285 175.895 174.600 0.016 0.000 0.978 134 S CA 0.811 59.000 58.200 -0.018 0.000 0.934 134 S CB 0.115 63.280 63.200 -0.059 0.000 0.766 134 S HN 0.536 nan 8.310 nan 0.000 0.533 135 G N 0.569 109.390 108.800 0.034 0.000 2.160 135 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.251 135 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.251 135 G C 0.008 174.943 174.900 0.059 0.000 1.008 135 G CA 0.177 45.299 45.100 0.037 0.000 0.724 135 G HN 0.638 nan 8.290 nan 0.000 0.514 136 R N -0.473 120.095 120.500 0.113 0.000 2.832 136 R HA 0.785 5.123 4.340 -0.003 0.000 0.271 136 R C 0.150 176.548 176.300 0.163 0.000 0.996 136 R CA -0.233 55.956 56.100 0.149 0.000 0.977 136 R CB 1.538 31.967 30.300 0.215 0.000 1.168 136 R HN 0.159 nan 8.270 nan 0.000 0.482 137 S N 0.649 116.382 115.700 0.055 0.000 2.617 137 S HA 0.487 4.955 4.470 -0.003 0.000 0.283 137 S C -0.008 174.428 174.600 -0.274 0.000 1.189 137 S CA -0.706 57.451 58.200 -0.072 0.000 1.036 137 S CB 0.505 63.662 63.200 -0.072 0.000 1.014 137 S HN 0.382 nan 8.310 nan 0.000 0.522 138 I N 4.446 124.692 120.570 -0.539 0.000 2.598 138 I HA 0.157 4.326 4.170 -0.003 0.000 0.284 138 I C -2.011 173.883 176.117 -0.371 0.000 1.140 138 I CA -1.649 59.139 61.300 -0.852 0.000 1.420 138 I CB 0.114 37.716 38.000 -0.663 0.000 1.387 138 I HN 0.424 nan 8.210 nan 0.000 0.553 139 P HA -0.039 nan 4.420 nan 0.000 0.264 139 P C 0.513 177.754 177.300 -0.099 0.000 1.183 139 P CA -0.155 62.867 63.100 -0.130 0.000 0.763 139 P CB 0.524 32.177 31.700 -0.079 0.000 0.807 140 M N 4.062 123.628 119.600 -0.057 0.000 2.149 140 M HA -0.205 4.273 4.480 -0.003 0.000 0.261 140 M C 1.621 177.905 176.300 -0.028 0.000 1.064 140 M CA 1.864 57.171 55.300 0.011 0.000 1.102 140 M CB -1.045 31.565 32.600 0.016 0.000 1.369 140 M HN 0.385 nan 8.290 nan 0.000 0.408 141 N N 0.225 118.865 118.700 -0.099 0.000 2.104 141 N HA -0.194 4.544 4.740 -0.003 0.000 0.190 141 N C 1.602 177.093 175.510 -0.031 0.000 1.024 141 N CA 1.906 54.920 53.050 -0.060 0.000 0.853 141 N CB -1.139 37.310 38.487 -0.063 0.000 1.008 141 N HN 0.423 nan 8.380 nan 0.000 0.424 142 L N 0.781 121.942 121.223 -0.103 0.000 2.005 142 L HA 0.150 4.488 4.340 -0.003 0.000 0.207 142 L C 2.358 179.069 176.870 -0.265 0.000 1.072 142 L CA 1.108 55.803 54.840 -0.241 0.000 0.744 142 L CB -0.898 41.017 42.059 -0.240 0.000 0.895 142 L HN 0.153 nan 8.230 nan 0.000 0.433 143 I N -0.279 120.254 120.570 -0.061 0.000 2.185 143 I HA -0.417 3.751 4.170 -0.003 0.000 0.246 143 I C 2.675 178.925 176.117 0.221 0.000 1.088 143 I CA 1.830 63.210 61.300 0.133 0.000 1.347 143 I CB -0.529 37.613 38.000 0.237 0.000 1.041 143 I HN 0.542 nan 8.210 nan 0.000 0.415 144 S N 0.938 116.781 115.700 0.238 0.000 2.383 144 S HA -0.140 4.328 4.470 -0.003 0.000 0.227 144 S C 1.991 176.772 174.600 0.300 0.000 1.026 144 S CA 0.931 59.351 58.200 0.367 0.000 0.981 144 S CB -0.719 62.577 63.200 0.160 0.000 0.818 144 S HN 0.424 nan 8.310 nan 0.000 0.472 145 I N 0.270 120.865 120.570 0.042 0.000 2.127 145 I HA -0.190 3.978 4.170 -0.003 0.000 0.241 145 I C 2.422 178.576 176.117 0.062 0.000 1.075 145 I CA 1.696 62.954 61.300 -0.070 0.000 1.334 145 I CB -0.556 37.291 38.000 -0.254 0.000 1.040 145 I HN 0.252 nan 8.210 nan 0.000 0.405 146 Y N 0.204 120.554 120.300 0.084 0.000 2.163 146 Y HA -0.169 4.379 4.550 -0.003 0.000 0.288 146 Y C 2.483 178.403 175.900 0.034 0.000 1.136 146 Y CA 0.767 58.894 58.100 0.045 0.000 1.147 146 Y CB -0.642 37.833 38.460 0.025 0.000 0.987 146 Y HN 0.074 nan 8.280 nan 0.000 0.509 147 I N -1.324 119.391 120.570 0.241 0.000 2.353 147 I HA -0.291 3.877 4.170 -0.003 0.000 0.248 147 I C 2.241 178.422 176.117 0.107 0.000 1.119 147 I CA 1.148 62.489 61.300 0.068 0.000 1.417 147 I CB -1.368 36.604 38.000 -0.048 0.000 1.078 147 I HN 0.221 nan 8.210 nan 0.000 0.421 148 Y N 2.404 122.744 120.300 0.067 0.000 2.053 148 Y HA -0.333 4.215 4.550 -0.003 0.000 0.277 148 Y C 2.776 178.620 175.900 -0.092 0.000 1.159 148 Y CA 2.120 60.076 58.100 -0.240 0.000 1.125 148 Y CB -0.441 37.763 38.460 -0.426 0.000 0.969 148 Y HN 0.209 nan 8.280 nan 0.000 0.492 149 Q N -0.647 119.293 119.800 0.234 0.000 2.096 149 Q HA -0.206 4.132 4.340 -0.003 0.000 0.204 149 Q C 2.190 178.201 176.000 0.019 0.000 0.982 149 Q CA 1.585 57.480 55.803 0.154 0.000 0.850 149 Q CB -0.429 28.399 28.738 0.151 0.000 0.901 149 Q HN 0.502 nan 8.270 nan 0.000 0.422 150 L N 0.097 121.289 121.223 -0.051 0.000 1.989 150 L HA -0.193 4.145 4.340 -0.003 0.000 0.211 150 L C 1.883 178.621 176.870 -0.220 0.000 1.071 150 L CA 1.818 56.553 54.840 -0.174 0.000 0.749 150 L CB -0.801 41.090 42.059 -0.280 0.000 0.890 150 L HN 0.099 nan 8.230 nan 0.000 0.431 151 F N 0.239 120.070 119.950 -0.199 0.000 2.091 151 F HA -0.249 4.276 4.527 -0.003 0.000 0.299 151 F C 2.868 178.476 175.800 -0.320 0.000 1.103 151 F CA 2.035 59.864 58.000 -0.284 0.000 1.228 151 F CB -0.841 37.956 39.000 -0.338 0.000 0.984 151 F HN 0.153 nan 8.300 nan 0.000 0.477 152 R N 0.226 120.674 120.500 -0.088 0.000 2.091 152 R HA -0.189 4.149 4.340 -0.003 0.000 0.238 152 R C 2.333 178.614 176.300 -0.031 0.000 1.136 152 R CA 1.394 57.499 56.100 0.009 0.000 0.959 152 R CB -0.517 29.869 30.300 0.143 0.000 0.856 152 R HN 0.279 nan 8.270 nan 0.000 0.437 153 A N 0.148 122.944 122.820 -0.041 0.000 1.858 153 A HA -0.125 4.193 4.320 -0.003 0.000 0.216 153 A C 2.280 179.818 177.584 -0.075 0.000 1.190 153 A CA 1.713 53.699 52.037 -0.085 0.000 0.617 153 A CB -0.703 18.301 19.000 0.008 0.000 0.827 153 A HN 0.230 nan 8.150 nan 0.000 0.443 154 V N 0.062 119.889 119.914 -0.146 0.000 2.343 154 V HA -0.186 3.932 4.120 -0.003 0.000 0.247 154 V C 2.833 178.690 176.094 -0.395 0.000 1.051 154 V CA 1.927 64.048 62.300 -0.298 0.000 1.036 154 V CB -1.512 30.104 31.823 -0.345 0.000 0.654 154 V HN 0.642 nan 8.190 nan 0.000 0.451 155 G N -0.918 107.670 108.800 -0.353 0.000 2.469 155 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.220 155 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.220 155 G C 1.571 176.438 174.900 -0.055 0.000 1.136 155 G CA 1.204 46.011 45.100 -0.488 0.000 0.759 155 G HN 0.527 nan 8.290 nan 0.000 0.562 156 F N 2.009 121.889 119.950 -0.118 0.000 2.163 156 F HA 0.028 4.553 4.527 -0.003 0.000 0.297 156 F C 2.543 178.392 175.800 0.081 0.000 1.094 156 F CA 1.516 59.519 58.000 0.005 0.000 1.290 156 F CB -0.066 38.758 39.000 -0.293 0.000 1.017 156 F HN 0.226 nan 8.300 nan 0.000 0.483 157 I N -2.274 118.350 120.570 0.089 0.000 2.353 157 I HA -0.182 3.987 4.170 -0.003 0.000 0.248 157 I C 2.032 178.251 176.117 0.170 0.000 1.119 157 I CA 1.545 62.911 61.300 0.110 0.000 1.417 157 I CB -1.314 36.861 38.000 0.290 0.000 1.078 157 I HN 0.143 nan 8.210 nan 0.000 0.421 158 H N 1.594 120.682 119.070 0.030 0.000 2.457 158 H HA -0.085 4.470 4.556 -0.003 0.000 0.294 158 H C 2.532 177.867 175.328 0.011 0.000 1.064 158 H CA 1.108 57.174 56.048 0.030 0.000 1.330 158 H CB 0.110 29.892 29.762 0.034 0.000 1.395 158 H HN 0.548 nan 8.280 nan 0.000 0.541 159 S N 0.681 116.448 115.700 0.111 0.000 2.507 159 S HA -0.036 4.432 4.470 -0.003 0.000 0.235 159 S C 1.611 176.234 174.600 0.038 0.000 0.988 159 S CA 0.582 58.827 58.200 0.076 0.000 0.944 159 S CB -0.171 63.077 63.200 0.080 0.000 0.762 159 S HN 0.358 nan 8.310 nan 0.000 0.526 160 L N 0.237 121.453 121.223 -0.012 0.000 2.766 160 L HA 0.396 4.734 4.340 -0.003 0.000 0.242 160 L C 1.762 178.635 176.870 0.005 0.000 1.136 160 L CA 0.258 55.077 54.840 -0.035 0.000 0.933 160 L CB -0.232 41.751 42.059 -0.126 0.000 1.241 160 L HN 0.528 nan 8.230 nan 0.000 0.522 161 G N 1.404 110.222 108.800 0.030 0.000 2.168 161 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.263 161 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.263 161 G C 0.284 175.208 174.900 0.040 0.000 0.977 161 G CA 0.079 45.190 45.100 0.018 0.000 0.659 161 G HN 0.322 nan 8.290 nan 0.000 0.533 162 I N 0.559 121.180 120.570 0.086 0.000 2.395 162 I HA 0.435 4.603 4.170 -0.003 0.000 0.289 162 I C 0.809 177.068 176.117 0.237 0.000 1.023 162 I CA -0.674 60.710 61.300 0.140 0.000 1.350 162 I CB 1.298 39.383 38.000 0.141 0.000 1.409 162 I HN 0.204 nan 8.210 nan 0.000 0.507 163 C N 6.422 125.851 119.300 0.216 0.000 2.417 163 C HA 0.328 4.786 4.460 -0.003 0.000 0.324 163 C C 1.561 176.714 174.990 0.271 0.000 1.240 163 C CA -0.402 58.768 59.018 0.252 0.000 1.632 163 C CB 1.003 28.841 27.740 0.164 0.000 2.241 163 C HN 0.905 nan 8.230 nan 0.000 0.499 164 H N 2.576 121.753 119.070 0.178 0.000 2.355 164 H HA 0.097 4.651 4.556 -0.003 0.000 0.303 164 H C 1.525 176.842 175.328 -0.018 0.000 1.061 164 H CA 2.031 58.087 56.048 0.013 0.000 1.368 164 H CB 0.135 29.803 29.762 -0.157 0.000 1.412 164 H HN 0.889 nan 8.280 nan 0.000 0.523 165 R N -0.521 120.081 120.500 0.170 0.000 3.728 165 R HA -0.177 4.161 4.340 -0.003 0.000 0.478 165 R C -0.725 175.626 176.300 0.085 0.000 0.932 165 R CA 1.188 57.333 56.100 0.075 0.000 1.317 165 R CB -1.359 28.944 30.300 0.005 0.000 1.987 165 R HN 0.463 nan 8.270 nan 0.000 0.509 166 D N -0.296 120.265 120.400 0.268 0.000 3.279 166 D HA 0.215 4.853 4.640 -0.003 0.000 0.336 166 D C -0.552 175.856 176.300 0.181 0.000 1.512 166 D CA -0.293 53.821 54.000 0.191 0.000 0.754 166 D CB 0.367 41.201 40.800 0.056 0.000 1.278 166 D HN 0.193 nan 8.370 nan 0.000 0.553 167 I N 2.216 122.787 120.570 0.002 0.000 2.618 167 I HA 0.141 4.309 4.170 -0.003 0.000 0.284 167 I C 0.470 176.353 176.117 -0.389 0.000 1.146 167 I CA 0.714 61.814 61.300 -0.335 0.000 1.425 167 I CB 0.350 38.156 38.000 -0.322 0.000 1.383 167 I HN 0.124 nan 8.210 nan 0.000 0.562 168 K N 5.340 125.451 120.400 -0.482 0.000 2.625 168 K HA 0.378 4.696 4.320 -0.003 0.000 0.284 168 K C -2.947 173.409 176.600 -0.407 0.000 0.984 168 K CA -1.458 54.396 56.287 -0.722 0.000 0.865 168 K CB 1.471 33.630 32.500 -0.569 0.000 1.468 168 K HN -0.042 nan 8.250 nan 0.000 0.407 169 P HA -0.159 nan 4.420 nan 0.000 0.221 169 P C 0.673 177.929 177.300 -0.073 0.000 1.145 169 P CA 1.269 64.287 63.100 -0.138 0.000 0.795 169 P CB 0.187 31.878 31.700 -0.016 0.000 0.775 170 Q N -1.115 118.625 119.800 -0.100 0.000 2.226 170 Q HA -0.084 4.254 4.340 -0.003 0.000 0.204 170 Q C 1.389 177.326 176.000 -0.104 0.000 0.975 170 Q CA 1.060 56.791 55.803 -0.120 0.000 0.866 170 Q CB -0.674 27.948 28.738 -0.194 0.000 0.915 170 Q HN 0.249 nan 8.270 nan 0.000 0.440 171 N N -0.559 118.058 118.700 -0.139 0.000 2.280 171 N HA 0.127 4.866 4.740 -0.003 0.000 0.192 171 N C -0.808 174.604 175.510 -0.162 0.000 1.109 171 N CA 0.236 53.201 53.050 -0.141 0.000 0.855 171 N CB 0.613 38.982 38.487 -0.197 0.000 0.974 171 N HN 0.192 nan 8.380 nan 0.000 0.482 172 L N 1.628 122.754 121.223 -0.162 0.000 2.324 172 L HA 0.414 4.752 4.340 -0.003 0.000 0.274 172 L C -0.347 176.428 176.870 -0.158 0.000 1.012 172 L CA -0.405 54.330 54.840 -0.175 0.000 0.859 172 L CB 1.294 43.223 42.059 -0.216 0.000 1.224 172 L HN -0.213 nan 8.230 nan 0.000 0.429 173 L N 3.805 124.952 121.223 -0.127 0.000 2.349 173 L HA 0.488 4.826 4.340 -0.003 0.000 0.275 173 L C -0.191 176.594 176.870 -0.140 0.000 1.115 173 L CA -0.497 54.267 54.840 -0.126 0.000 0.820 173 L CB 1.509 43.501 42.059 -0.112 0.000 1.135 173 L HN 0.251 nan 8.230 nan 0.000 0.445 174 V N 2.476 122.303 119.914 -0.145 0.000 2.656 174 V HA 0.388 4.506 4.120 -0.003 0.000 0.307 174 V C -0.394 175.663 176.094 -0.061 0.000 1.051 174 V CA -0.756 61.475 62.300 -0.115 0.000 0.893 174 V CB 2.200 33.901 31.823 -0.204 0.000 0.999 174 V HN 0.728 nan 8.190 nan 0.000 0.426 175 N N 2.464 121.159 118.700 -0.009 0.000 2.392 175 N HA 0.486 5.224 4.740 -0.003 0.000 0.283 175 N C 0.719 176.252 175.510 0.038 0.000 1.003 175 N CA 0.330 53.373 53.050 -0.011 0.000 0.892 175 N CB 2.231 40.704 38.487 -0.024 0.000 1.193 175 N HN 0.798 nan 8.380 nan 0.000 0.487 176 S N 3.288 119.007 115.700 0.031 0.000 2.461 176 S HA -0.076 4.392 4.470 -0.003 0.000 0.228 176 S C 1.606 176.226 174.600 0.034 0.000 1.005 176 S CA 0.740 58.969 58.200 0.049 0.000 0.942 176 S CB -0.185 63.036 63.200 0.035 0.000 0.776 176 S HN 0.696 nan 8.310 nan 0.000 0.514 177 K N -0.230 120.182 120.400 0.019 0.000 2.209 177 K HA -0.164 4.154 4.320 -0.003 0.000 0.204 177 K C 0.731 177.335 176.600 0.007 0.000 1.048 177 K CA 1.611 57.904 56.287 0.010 0.000 0.940 177 K CB 0.076 32.579 32.500 0.005 0.000 0.729 177 K HN 0.387 nan 8.250 nan 0.000 0.451 178 D N -1.433 118.974 120.400 0.012 0.000 2.267 178 D HA 0.052 4.690 4.640 -0.003 0.000 0.297 178 D C -0.551 175.752 176.300 0.005 0.000 1.087 178 D CA 0.226 54.226 54.000 -0.001 0.000 0.864 178 D CB 0.457 41.254 40.800 -0.005 0.000 1.557 178 D HN 0.223 nan 8.370 nan 0.000 0.523 179 N N -0.171 118.558 118.700 0.048 0.000 2.776 179 N HA -0.138 4.600 4.740 -0.003 0.000 0.250 179 N C -0.901 174.688 175.510 0.132 0.000 1.112 179 N CA 0.879 53.992 53.050 0.106 0.000 0.733 179 N CB -1.368 37.109 38.487 -0.017 0.000 1.097 179 N HN 0.075 nan 8.380 nan 0.000 0.558 180 T N 1.214 115.816 114.554 0.079 0.000 2.870 180 T HA 0.343 4.691 4.350 -0.003 0.000 0.300 180 T C 0.331 175.077 174.700 0.076 0.000 0.989 180 T CA -0.156 61.976 62.100 0.053 0.000 1.139 180 T CB 1.239 70.109 68.868 0.004 0.000 0.920 180 T HN 0.247 nan 8.240 nan 0.000 0.537 181 L N 3.554 124.825 121.223 0.080 0.000 2.329 181 L HA 0.651 4.990 4.340 -0.003 0.000 0.279 181 L C -0.654 176.217 176.870 0.001 0.000 1.014 181 L CA -0.680 54.172 54.840 0.020 0.000 0.814 181 L CB 1.070 43.151 42.059 0.036 0.000 1.257 181 L HN 0.496 nan 8.230 nan 0.000 0.424 182 K N 4.771 125.154 120.400 -0.030 0.000 2.422 182 K HA 0.423 4.741 4.320 -0.003 0.000 0.251 182 K C -1.610 174.982 176.600 -0.013 0.000 0.933 182 K CA -0.920 55.367 56.287 -0.000 0.000 0.798 182 K CB 2.631 35.137 32.500 0.010 0.000 1.238 182 K HN 0.418 nan 8.250 nan 0.000 0.428 183 L N 3.876 125.118 121.223 0.032 0.000 2.265 183 L HA 0.345 4.683 4.340 -0.003 0.000 0.288 183 L C -0.358 176.600 176.870 0.147 0.000 1.058 183 L CA -0.072 54.771 54.840 0.006 0.000 0.809 183 L CB 0.181 42.245 42.059 0.009 0.000 1.179 183 L HN 0.890 nan 8.230 nan 0.000 0.429 184 C N 2.174 121.509 119.300 0.058 0.000 2.871 184 C HA 0.771 5.229 4.460 -0.003 0.000 0.351 184 C C -0.040 175.011 174.990 0.102 0.000 1.338 184 C CA -0.661 58.462 59.018 0.175 0.000 1.686 184 C CB 1.395 29.195 27.740 0.101 0.000 2.135 184 C HN 0.964 nan 8.230 nan 0.000 0.476 185 D N -0.417 120.101 120.400 0.197 0.000 3.729 185 D HA -0.176 4.462 4.640 -0.003 0.000 0.242 185 D C -0.468 175.807 176.300 -0.041 0.000 1.091 185 D CA 0.453 54.518 54.000 0.108 0.000 1.096 185 D CB -1.221 39.603 40.800 0.040 0.000 0.901 185 D HN 0.621 nan 8.370 nan 0.000 0.416 186 F N 0.250 120.201 119.950 0.000 0.000 2.663 186 F HA 0.314 4.839 4.527 -0.003 0.000 0.299 186 F C 2.319 178.052 175.800 -0.111 0.000 1.143 186 F CA 0.158 58.102 58.000 -0.093 0.000 1.387 186 F CB 0.496 39.489 39.000 -0.013 0.000 1.019 186 F HN 0.391 nan 8.300 nan 0.000 0.523 187 G N -0.364 108.437 108.800 0.001 0.000 2.498 187 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.219 187 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.219 187 G C 1.644 176.518 174.900 -0.042 0.000 1.119 187 G CA 1.206 46.303 45.100 -0.004 0.000 0.766 187 G HN 0.442 nan 8.290 nan 0.000 0.552 188 S N -0.868 114.751 115.700 -0.135 0.000 2.603 188 S HA 0.660 5.128 4.470 -0.003 0.000 0.232 188 S C 1.075 175.598 174.600 -0.129 0.000 1.016 188 S CA 0.564 58.688 58.200 -0.128 0.000 0.976 188 S CB 0.293 63.402 63.200 -0.153 0.000 0.921 188 S HN 0.487 nan 8.310 nan 0.000 0.516 189 A N 1.703 124.448 122.820 -0.125 0.000 2.366 189 A HA 0.679 4.997 4.320 -0.003 0.000 0.249 189 A C 0.031 177.655 177.584 0.067 0.000 1.084 189 A CA -0.336 51.699 52.037 -0.003 0.000 0.794 189 A CB 0.418 19.549 19.000 0.218 0.000 1.034 189 A HN 0.626 nan 8.150 nan 0.000 0.491 190 K N 0.296 120.756 120.400 0.101 0.000 2.546 190 K HA 0.362 4.680 4.320 -0.003 0.000 0.264 190 K C -1.086 175.566 176.600 0.087 0.000 0.937 190 K CA -0.612 55.726 56.287 0.085 0.000 0.833 190 K CB 1.492 34.039 32.500 0.078 0.000 1.378 190 K HN 0.606 nan 8.250 nan 0.000 0.432 191 K N 4.418 124.852 120.400 0.057 0.000 2.310 191 K HA 0.213 4.531 4.320 -0.003 0.000 0.290 191 K C -0.688 175.921 176.600 0.015 0.000 1.077 191 K CA -0.333 55.977 56.287 0.038 0.000 0.922 191 K CB 0.284 32.798 32.500 0.022 0.000 1.057 191 K HN 0.504 nan 8.250 nan 0.000 0.479 192 L N 6.674 127.900 121.223 0.005 0.000 2.369 192 L HA 0.201 4.539 4.340 -0.003 0.000 0.279 192 L C 0.048 176.892 176.870 -0.044 0.000 1.108 192 L CA -0.216 54.602 54.840 -0.038 0.000 0.852 192 L CB 0.459 42.485 42.059 -0.055 0.000 1.169 192 L HN 0.549 nan 8.230 nan 0.000 0.452 193 I N 6.322 126.860 120.570 -0.053 0.000 2.282 193 I HA 0.161 4.329 4.170 -0.003 0.000 0.290 193 I C -1.312 174.772 176.117 -0.054 0.000 1.090 193 I CA -1.571 59.704 61.300 -0.041 0.000 1.231 193 I CB 0.935 38.916 38.000 -0.032 0.000 1.434 193 I HN 0.429 nan 8.210 nan 0.000 0.487 194 P HA -0.219 nan 4.420 nan 0.000 0.218 194 P C 1.302 178.576 177.300 -0.043 0.000 1.146 194 P CA 1.262 64.333 63.100 -0.049 0.000 0.820 194 P CB 0.104 31.786 31.700 -0.031 0.000 0.778 195 S N -2.919 112.761 115.700 -0.033 0.000 2.575 195 S HA 0.113 4.581 4.470 -0.003 0.000 0.215 195 S C 0.566 175.150 174.600 -0.027 0.000 0.966 195 S CA -0.124 58.062 58.200 -0.024 0.000 0.911 195 S CB -0.284 62.907 63.200 -0.016 0.000 0.780 195 S HN 0.126 nan 8.310 nan 0.000 0.514 196 E N 2.344 122.519 120.200 -0.041 0.000 2.238 196 E HA 0.451 4.799 4.350 -0.003 0.000 0.267 196 E C -2.811 173.750 176.600 -0.066 0.000 0.887 196 E CA -2.545 53.829 56.400 -0.042 0.000 0.769 196 E CB 1.871 31.549 29.700 -0.037 0.000 1.187 196 E HN 0.225 nan 8.360 nan 0.000 0.416 197 P HA 0.148 nan 4.420 nan 0.000 0.278 197 P C -0.640 176.608 177.300 -0.086 0.000 1.238 197 P CA -0.348 62.710 63.100 -0.071 0.000 0.794 197 P CB 1.333 33.012 31.700 -0.035 0.000 0.955 198 S N 0.270 115.891 115.700 -0.132 0.000 2.713 198 S HA 0.432 4.900 4.470 -0.003 0.000 0.283 198 S C -0.145 174.459 174.600 0.006 0.000 1.161 198 S CA -0.674 57.479 58.200 -0.079 0.000 0.999 198 S CB 0.864 63.968 63.200 -0.160 0.000 1.039 198 S HN 0.227 nan 8.310 nan 0.000 0.548 199 V N 1.958 121.902 119.914 0.050 0.000 2.427 199 V HA 0.619 4.737 4.120 -0.003 0.000 0.286 199 V C 0.609 176.762 176.094 0.099 0.000 1.034 199 V CA -0.627 61.704 62.300 0.051 0.000 0.893 199 V CB 1.018 32.856 31.823 0.025 0.000 0.982 199 V HN 1.007 nan 8.190 nan 0.000 0.452 203 C N 4.715 123.982 119.300 -0.055 0.000 2.316 203 C HA 0.881 5.339 4.460 -0.003 0.000 0.324 203 C C 0.125 175.087 174.990 -0.047 0.000 1.226 203 C CA -0.432 58.552 59.018 -0.055 0.000 1.450 203 C CB 0.630 28.337 27.740 -0.055 0.000 2.123 203 C HN 0.809 nan 8.230 nan 0.000 0.454 204 S N 3.465 119.139 115.700 -0.043 0.000 2.588 204 S HA 0.677 5.145 4.470 -0.003 0.000 0.269 204 S C -1.222 173.343 174.600 -0.059 0.000 1.157 204 S CA -0.957 57.227 58.200 -0.027 0.000 0.824 204 S CB 1.170 64.388 63.200 0.029 0.000 1.126 204 S HN 0.746 nan 8.310 nan 0.000 0.464 205 R N -0.207 120.225 120.500 -0.113 0.000 2.457 205 R HA 0.612 4.950 4.340 -0.003 0.000 0.284 205 R C -0.193 175.970 176.300 -0.229 0.000 1.024 205 R CA -0.271 55.609 56.100 -0.367 0.000 1.025 205 R CB 0.015 29.865 30.300 -0.749 0.000 1.063 205 R HN 0.746 nan 8.270 nan 0.000 0.493 206 F N 0.167 120.043 119.950 -0.124 0.000 2.574 206 F HA -0.374 4.151 4.527 -0.003 0.000 0.630 206 F C 0.572 176.154 175.800 -0.363 0.000 0.496 206 F CA 1.537 59.300 58.000 -0.394 0.000 0.836 206 F CB -1.485 36.953 39.000 -0.937 0.000 1.679 206 F HN 0.629 nan 8.300 nan 0.000 0.260 207 Y N -0.635 119.878 120.300 0.356 0.000 2.481 207 Y HA 0.383 4.931 4.550 -0.003 0.000 0.247 207 Y C 1.119 177.218 175.900 0.333 0.000 1.151 207 Y CA -0.704 57.597 58.100 0.335 0.000 1.238 207 Y CB 0.041 38.635 38.460 0.224 0.000 1.179 207 Y HN -0.126 nan 8.280 nan 0.000 0.524 208 R N 1.202 121.881 120.500 0.299 0.000 2.594 208 R HA 0.466 4.804 4.340 -0.003 0.000 0.272 208 R C 0.380 176.680 176.300 0.001 0.000 1.074 208 R CA -0.012 56.167 56.100 0.132 0.000 1.105 208 R CB 0.420 30.716 30.300 -0.006 0.000 1.008 208 R HN 0.177 nan 8.270 nan 0.000 0.472 209 A N 4.074 126.803 122.820 -0.152 0.000 2.445 209 A HA 0.192 4.510 4.320 -0.003 0.000 0.242 209 A C -1.603 175.619 177.584 -0.602 0.000 1.075 209 A CA -1.275 50.413 52.037 -0.582 0.000 0.777 209 A CB 0.062 18.929 19.000 -0.223 0.000 1.013 209 A HN 0.564 nan 8.150 nan 0.000 0.493 210 P HA -0.207 nan 4.420 nan 0.000 0.218 210 P C 1.319 178.455 177.300 -0.273 0.000 1.148 210 P CA 1.603 64.398 63.100 -0.507 0.000 0.822 210 P CB 0.104 31.515 31.700 -0.482 0.000 0.784 211 E N 0.468 120.532 120.200 -0.227 0.000 2.110 211 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 211 E C 1.976 178.515 176.600 -0.102 0.000 0.988 211 E CA 1.230 57.568 56.400 -0.103 0.000 0.804 211 E CB -1.443 28.240 29.700 -0.029 0.000 0.745 211 E HN 0.279 nan 8.360 nan 0.000 0.458 212 L N 0.094 121.219 121.223 -0.164 0.000 2.046 212 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 212 L C 2.982 179.768 176.870 -0.139 0.000 1.077 212 L CA 1.507 56.243 54.840 -0.173 0.000 0.747 212 L CB -0.583 41.341 42.059 -0.225 0.000 0.896 212 L HN 0.080 nan 8.230 nan 0.000 0.432 213 M N -0.560 118.949 119.600 -0.151 0.000 2.267 213 M HA -0.190 4.288 4.480 -0.003 0.000 0.263 213 M C 1.740 177.965 176.300 -0.125 0.000 1.063 213 M CA 1.538 56.761 55.300 -0.128 0.000 1.090 213 M CB -0.205 32.315 32.600 -0.135 0.000 1.392 213 M HN 0.229 nan 8.290 nan 0.000 0.422 214 L N -0.553 120.596 121.223 -0.122 0.000 2.611 214 L HA 0.235 4.574 4.340 -0.003 0.000 0.229 214 L C 1.145 177.910 176.870 -0.174 0.000 1.137 214 L CA -0.057 54.692 54.840 -0.152 0.000 0.901 214 L CB -0.296 41.739 42.059 -0.040 0.000 1.098 214 L HN 0.571 nan 8.230 nan 0.000 0.456 215 G N 0.439 109.168 108.800 -0.118 0.000 2.147 215 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.244 215 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.244 215 G C 0.479 175.381 174.900 0.004 0.000 1.005 215 G CA 0.071 45.124 45.100 -0.078 0.000 0.713 215 G HN 0.512 nan 8.290 nan 0.000 0.515 216 A N -0.917 121.928 122.820 0.043 0.000 2.520 216 A HA 0.605 4.923 4.320 -0.003 0.000 0.235 216 A C 1.347 179.051 177.584 0.199 0.000 1.065 216 A CA 1.717 53.831 52.037 0.128 0.000 0.764 216 A CB 0.446 19.534 19.000 0.146 0.000 1.002 216 A HN 0.813 nan 8.150 nan 0.000 0.502 217 T N 0.217 114.871 114.554 0.167 0.000 2.975 217 T HA 0.169 4.517 4.350 -0.003 0.000 0.261 217 T C 0.618 175.319 174.700 0.002 0.000 0.984 217 T CA 0.496 62.658 62.100 0.104 0.000 0.911 217 T CB -0.031 68.880 68.868 0.072 0.000 1.127 217 T HN 0.775 nan 8.240 nan 0.000 0.514 218 E N 1.354 121.571 120.200 0.028 0.000 2.989 218 E HA 0.190 4.538 4.350 -0.003 0.000 0.207 218 E C -0.733 175.836 176.600 -0.052 0.000 0.989 218 E CA -0.489 55.879 56.400 -0.054 0.000 1.186 218 E CB 0.344 30.050 29.700 0.010 0.000 1.141 218 E HN 0.611 nan 8.360 nan 0.000 0.454 219 Y N 0.201 120.510 120.300 0.014 0.000 2.335 219 Y HA 0.396 4.944 4.550 -0.003 0.000 0.348 219 Y C 0.624 176.525 175.900 0.002 0.000 1.280 219 Y CA -0.438 57.666 58.100 0.008 0.000 1.504 219 Y CB 0.287 38.749 38.460 0.004 0.000 1.366 219 Y HN -0.121 nan 8.280 nan 0.000 0.621 220 T N -3.183 111.506 114.554 0.226 0.000 2.865 220 T HA 0.427 4.775 4.350 -0.003 0.000 0.294 220 T C -2.534 172.224 174.700 0.096 0.000 1.119 220 T CA -2.359 59.792 62.100 0.086 0.000 1.007 220 T CB 1.690 70.581 68.868 0.038 0.000 1.225 220 T HN 0.335 nan 8.240 nan 0.000 0.515 221 P HA -0.025 nan 4.420 nan 0.000 0.226 221 P C 1.629 178.864 177.300 -0.109 0.000 1.146 221 P CA 0.812 63.742 63.100 -0.282 0.000 0.773 221 P CB -0.071 31.087 31.700 -0.903 0.000 0.772 222 S N 0.383 116.100 115.700 0.029 0.000 2.407 222 S HA -0.216 4.252 4.470 -0.003 0.000 0.235 222 S C 1.816 176.549 174.600 0.221 0.000 1.036 222 S CA 1.498 59.792 58.200 0.158 0.000 1.013 222 S CB -1.169 62.117 63.200 0.145 0.000 0.820 222 S HN 0.266 nan 8.310 nan 0.000 0.476 223 I N -0.138 120.543 120.570 0.185 0.000 2.236 223 I HA -0.199 3.969 4.170 -0.003 0.000 0.249 223 I C 1.689 177.953 176.117 0.244 0.000 1.102 223 I CA 2.204 63.613 61.300 0.181 0.000 1.365 223 I CB -0.677 37.358 38.000 0.058 0.000 1.051 223 I HN 0.116 nan 8.210 nan 0.000 0.420 224 D N 1.580 122.135 120.400 0.259 0.000 2.144 224 D HA -0.100 4.538 4.640 -0.003 0.000 0.199 224 D C 2.380 178.814 176.300 0.223 0.000 0.984 224 D CA 1.495 55.647 54.000 0.253 0.000 0.834 224 D CB -0.189 40.818 40.800 0.344 0.000 0.955 224 D HN 0.487 nan 8.370 nan 0.000 0.465 225 L N -0.135 121.259 121.223 0.284 0.000 2.056 225 L HA -0.108 4.230 4.340 -0.003 0.000 0.207 225 L C 2.588 179.600 176.870 0.237 0.000 1.078 225 L CA 0.731 55.722 54.840 0.252 0.000 0.749 225 L CB -0.388 41.846 42.059 0.292 0.000 0.901 225 L HN 0.201 nan 8.230 nan 0.000 0.433 226 W N 1.268 122.651 121.300 0.138 0.000 2.321 226 W HA -0.237 4.421 4.660 -0.003 0.000 0.306 226 W C 2.480 179.091 176.519 0.153 0.000 1.217 226 W CA 2.083 59.512 57.345 0.140 0.000 1.257 226 W CB -0.160 29.377 29.460 0.127 0.000 1.145 226 W HN 0.178 nan 8.180 nan 0.000 0.509 227 S N 1.043 116.937 115.700 0.324 0.000 2.368 227 S HA -0.205 4.263 4.470 -0.003 0.000 0.225 227 S C 1.832 176.465 174.600 0.055 0.000 1.030 227 S CA 1.683 60.025 58.200 0.237 0.000 0.999 227 S CB -0.661 62.644 63.200 0.177 0.000 0.844 227 S HN 0.256 nan 8.310 nan 0.000 0.459 228 I N 1.776 122.324 120.570 -0.037 0.000 2.163 228 I HA -0.190 3.978 4.170 -0.003 0.000 0.243 228 I C 2.792 178.843 176.117 -0.110 0.000 1.085 228 I CA 1.320 62.517 61.300 -0.171 0.000 1.347 228 I CB -1.137 36.636 38.000 -0.377 0.000 1.044 228 I HN 0.393 nan 8.210 nan 0.000 0.408 229 G N 0.193 108.935 108.800 -0.096 0.000 2.469 229 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.219 229 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.219 229 G C 1.703 176.495 174.900 -0.180 0.000 1.150 229 G CA 1.121 46.142 45.100 -0.131 0.000 0.763 229 G HN 0.421 nan 8.290 nan 0.000 0.561 230 C N -0.357 118.851 119.300 -0.153 0.000 2.453 230 C HA 0.029 4.487 4.460 -0.003 0.000 0.277 230 C C 3.057 178.059 174.990 0.020 0.000 1.262 230 C CA 0.626 59.613 59.018 -0.053 0.000 1.718 230 C CB -0.931 26.926 27.740 0.195 0.000 2.031 230 C HN 0.291 nan 8.230 nan 0.000 0.480 231 V N 0.712 120.671 119.914 0.074 0.000 2.295 231 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 231 V C 2.187 178.307 176.094 0.043 0.000 1.049 231 V CA 2.265 64.593 62.300 0.047 0.000 1.024 231 V CB -0.888 30.894 31.823 -0.068 0.000 0.648 231 V HN 0.481 nan 8.190 nan 0.000 0.447 232 F N 2.152 122.004 119.950 -0.163 0.000 2.043 232 F HA -0.174 4.352 4.527 -0.003 0.000 0.297 232 F C 2.262 177.927 175.800 -0.226 0.000 1.121 232 F CA 1.781 59.671 58.000 -0.182 0.000 1.199 232 F CB -1.339 37.527 39.000 -0.223 0.000 0.968 232 F HN 0.161 nan 8.300 nan 0.000 0.478 233 G N -0.543 108.015 108.800 -0.403 0.000 2.513 233 G HA2 -0.393 3.566 3.960 -0.003 0.000 0.219 233 G HA3 -0.393 3.566 3.960 -0.003 0.000 0.219 233 G C 1.630 176.315 174.900 -0.358 0.000 1.160 233 G CA 1.040 45.810 45.100 -0.550 0.000 0.767 233 G HN 0.531 nan 8.290 nan 0.000 0.571 234 E N -0.078 119.988 120.200 -0.224 0.000 2.077 234 E HA -0.048 4.301 4.350 -0.003 0.000 0.193 234 E C 2.591 179.110 176.600 -0.135 0.000 0.989 234 E CA 0.491 56.788 56.400 -0.171 0.000 0.800 234 E CB -0.213 29.429 29.700 -0.097 0.000 0.746 234 E HN 0.475 nan 8.360 nan 0.000 0.452 235 L N 0.601 121.769 121.223 -0.092 0.000 2.079 235 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 235 L C 2.445 179.248 176.870 -0.112 0.000 1.081 235 L CA 1.083 55.888 54.840 -0.058 0.000 0.752 235 L CB -0.362 41.723 42.059 0.044 0.000 0.896 235 L HN 0.293 nan 8.230 nan 0.000 0.433 236 I N -0.942 119.516 120.570 -0.188 0.000 2.233 236 I HA -0.260 3.908 4.170 -0.003 0.000 0.243 236 I C 2.384 178.394 176.117 -0.179 0.000 1.093 236 I CA 0.884 62.054 61.300 -0.216 0.000 1.380 236 I CB -0.141 37.638 38.000 -0.368 0.000 1.067 236 I HN 0.205 nan 8.210 nan 0.000 0.413 237 L N 0.809 121.917 121.223 -0.191 0.000 2.131 237 L HA 0.155 4.493 4.340 -0.003 0.000 0.206 237 L C 1.535 178.337 176.870 -0.113 0.000 1.087 237 L CA 2.024 56.775 54.840 -0.149 0.000 0.767 237 L CB -0.290 41.671 42.059 -0.164 0.000 0.917 237 L HN 0.406 nan 8.230 nan 0.000 0.441 238 G N -0.757 107.975 108.800 -0.113 0.000 2.184 238 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.206 238 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.206 238 G C 0.235 175.081 174.900 -0.091 0.000 0.995 238 G CA 0.228 45.279 45.100 -0.083 0.000 0.651 238 G HN 0.647 nan 8.290 nan 0.000 0.511 239 K N -0.876 119.447 120.400 -0.128 0.000 2.615 239 K HA 0.644 4.962 4.320 -0.003 0.000 0.291 239 K C -3.534 172.924 176.600 -0.237 0.000 1.017 239 K CA -1.787 54.402 56.287 -0.164 0.000 0.882 239 K CB 1.971 34.394 32.500 -0.128 0.000 1.522 239 K HN -0.031 nan 8.250 nan 0.000 0.412 240 P HA 0.141 nan 4.420 nan 0.000 0.274 240 P C 0.510 177.592 177.300 -0.364 0.000 1.231 240 P CA -0.566 62.262 63.100 -0.453 0.000 0.790 240 P CB 0.552 31.689 31.700 -0.938 0.000 0.951 241 L N 0.216 121.162 121.223 -0.462 0.000 2.072 241 L HA 0.027 4.365 4.340 -0.003 0.000 0.205 241 L C 0.365 176.804 176.870 -0.718 0.000 1.079 241 L CA 1.513 55.906 54.840 -0.745 0.000 0.752 241 L CB -0.365 40.946 42.059 -1.246 0.000 0.906 241 L HN 0.306 nan 8.230 nan 0.000 0.436 242 F N 0.022 120.025 119.950 0.088 0.000 2.676 242 F HA 0.269 4.794 4.527 -0.003 0.000 0.371 242 F C 0.580 176.520 175.800 0.233 0.000 1.141 242 F CA -1.196 56.894 58.000 0.150 0.000 1.133 242 F CB 0.608 39.720 39.000 0.187 0.000 1.376 242 F HN -0.170 nan 8.300 nan 0.000 0.491 243 S N 1.054 116.968 115.700 0.356 0.000 2.655 243 S HA 0.929 5.397 4.470 -0.003 0.000 0.265 243 S C 0.190 174.873 174.600 0.138 0.000 1.240 243 S CA -0.063 58.352 58.200 0.359 0.000 0.986 243 S CB 1.668 65.060 63.200 0.320 0.000 0.985 243 S HN 1.495 nan 8.310 nan 0.000 0.562 244 G N 0.129 108.938 108.800 0.015 0.000 2.634 244 G HA2 0.091 4.049 3.960 -0.003 0.000 0.568 244 G HA3 0.091 4.049 3.960 -0.003 0.000 0.568 244 G C -0.061 174.774 174.900 -0.108 0.000 1.495 244 G CA -0.465 44.618 45.100 -0.028 0.000 0.903 244 G HN 0.506 nan 8.290 nan 0.000 0.646 245 E N -0.011 120.141 120.200 -0.080 0.000 2.007 245 E HA -0.081 4.268 4.350 -0.003 0.000 0.194 245 E C 1.994 178.542 176.600 -0.085 0.000 0.999 245 E CA 2.031 58.376 56.400 -0.091 0.000 0.811 245 E CB -0.289 29.377 29.700 -0.055 0.000 0.762 245 E HN 0.917 nan 8.360 nan 0.000 0.450 246 T N -2.021 112.498 114.554 -0.057 0.000 2.862 246 T HA 0.284 4.632 4.350 -0.003 0.000 0.276 246 T C 1.331 176.001 174.700 -0.049 0.000 0.974 246 T CA -0.297 61.773 62.100 -0.049 0.000 0.966 246 T CB 1.737 70.586 68.868 -0.032 0.000 1.072 246 T HN -0.174 nan 8.240 nan 0.000 0.538 247 S N 0.316 115.987 115.700 -0.049 0.000 2.356 247 S HA -0.075 4.393 4.470 -0.003 0.000 0.223 247 S C 2.009 176.586 174.600 -0.038 0.000 1.032 247 S CA 1.591 59.759 58.200 -0.053 0.000 1.005 247 S CB -0.814 62.349 63.200 -0.063 0.000 0.867 247 S HN 0.714 nan 8.310 nan 0.000 0.449 248 I N 2.097 122.660 120.570 -0.013 0.000 2.118 248 I HA -0.236 3.932 4.170 -0.003 0.000 0.241 248 I C 2.070 178.179 176.117 -0.013 0.000 1.070 248 I CA 1.374 62.683 61.300 0.014 0.000 1.327 248 I CB -0.744 37.283 38.000 0.044 0.000 1.034 248 I HN 0.119 nan 8.210 nan 0.000 0.405 249 D N 0.693 121.087 120.400 -0.010 0.000 2.172 249 D HA -0.232 4.406 4.640 -0.003 0.000 0.196 249 D C 2.307 178.604 176.300 -0.005 0.000 0.999 249 D CA 1.591 55.587 54.000 -0.007 0.000 0.856 249 D CB -0.242 40.553 40.800 -0.008 0.000 0.934 249 D HN 0.574 nan 8.370 nan 0.000 0.453 250 Q N -0.178 119.609 119.800 -0.020 0.000 2.096 250 Q HA 0.018 4.356 4.340 -0.003 0.000 0.197 250 Q C 2.589 178.559 176.000 -0.051 0.000 0.964 250 Q CA 0.360 56.159 55.803 -0.007 0.000 0.838 250 Q CB 0.066 28.789 28.738 -0.025 0.000 0.906 250 Q HN 0.273 nan 8.270 nan 0.000 0.444 251 L N -0.033 121.129 121.223 -0.101 0.000 2.017 251 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 251 L C 2.316 179.059 176.870 -0.212 0.000 1.073 251 L CA 0.878 55.607 54.840 -0.184 0.000 0.745 251 L CB -0.403 41.526 42.059 -0.215 0.000 0.894 251 L HN 0.125 nan 8.230 nan 0.000 0.432 252 V N -0.358 119.458 119.914 -0.164 0.000 2.255 252 V HA -0.309 3.809 4.120 -0.003 0.000 0.247 252 V C 2.706 178.767 176.094 -0.056 0.000 1.051 252 V CA 1.651 63.870 62.300 -0.135 0.000 1.018 252 V CB -0.683 31.103 31.823 -0.063 0.000 0.641 252 V HN 0.439 nan 8.190 nan 0.000 0.445 253 R N -0.234 120.276 120.500 0.016 0.000 2.103 253 R HA -0.137 4.201 4.340 -0.003 0.000 0.242 253 R C 2.115 178.521 176.300 0.176 0.000 1.142 253 R CA 1.813 57.990 56.100 0.129 0.000 0.960 253 R CB -1.025 29.415 30.300 0.233 0.000 0.858 253 R HN 0.503 nan 8.270 nan 0.000 0.439 254 I N 0.517 121.075 120.570 -0.020 0.000 2.142 254 I HA -0.255 3.913 4.170 -0.003 0.000 0.240 254 I C 2.372 178.485 176.117 -0.005 0.000 1.078 254 I CA 1.256 62.424 61.300 -0.220 0.000 1.343 254 I CB -0.356 37.387 38.000 -0.428 0.000 1.046 254 I HN 0.015 nan 8.210 nan 0.000 0.405 255 I N 0.326 120.877 120.570 -0.033 0.000 2.315 255 I HA -0.336 3.832 4.170 -0.003 0.000 0.251 255 I C 2.386 178.496 176.117 -0.012 0.000 1.125 255 I CA 1.508 62.794 61.300 -0.024 0.000 1.392 255 I CB -0.430 37.453 38.000 -0.194 0.000 1.065 255 I HN 0.358 nan 8.210 nan 0.000 0.424 256 Q N 0.044 119.840 119.800 -0.008 0.000 2.369 256 Q HA -0.044 4.294 4.340 -0.003 0.000 0.206 256 Q C 2.023 178.010 176.000 -0.023 0.000 0.963 256 Q CA 1.014 56.813 55.803 -0.006 0.000 0.894 256 Q CB 0.291 29.035 28.738 0.010 0.000 0.965 256 Q HN 0.594 nan 8.270 nan 0.000 0.475 257 I N -1.334 119.227 120.570 -0.015 0.000 3.194 257 I HA -0.046 4.122 4.170 -0.003 0.000 0.271 257 I C 1.699 177.670 176.117 -0.244 0.000 1.150 257 I CA 0.492 61.707 61.300 -0.142 0.000 1.440 257 I CB 0.311 38.245 38.000 -0.109 0.000 1.276 257 I HN 0.108 nan 8.210 nan 0.000 0.457 258 M N 0.384 119.907 119.600 -0.128 0.000 2.428 258 M HA 0.300 4.778 4.480 -0.003 0.000 0.239 258 M C 0.609 176.912 176.300 0.005 0.000 1.121 258 M CA 0.096 55.315 55.300 -0.136 0.000 1.019 258 M CB 0.581 33.081 32.600 -0.167 0.000 1.485 258 M HN 0.314 nan 8.290 nan 0.000 0.484 259 G N 0.539 109.364 108.800 0.042 0.000 2.730 259 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.686 259 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.686 259 G C -0.484 174.502 174.900 0.143 0.000 1.343 259 G CA -1.035 44.110 45.100 0.075 0.000 0.826 259 G HN 0.166 nan 8.290 nan 0.000 0.582 260 T N 3.856 118.452 114.554 0.070 0.000 2.888 260 T HA 0.481 4.829 4.350 -0.003 0.000 0.301 260 T C -1.515 173.196 174.700 0.018 0.000 1.001 260 T CA 0.157 62.273 62.100 0.026 0.000 1.147 260 T CB 1.065 69.956 68.868 0.039 0.000 0.931 260 T HN 0.643 nan 8.240 nan 0.000 0.541 261 P HA 0.132 nan 4.420 nan 0.000 0.271 261 P C 0.395 177.654 177.300 -0.068 0.000 1.216 261 P CA -0.416 62.535 63.100 -0.248 0.000 0.776 261 P CB 0.184 31.516 31.700 -0.613 0.000 0.881 262 T N -0.378 114.168 114.554 -0.014 0.000 2.748 262 T HA 0.133 4.481 4.350 -0.003 0.000 0.304 262 T C 1.306 175.992 174.700 -0.023 0.000 1.041 262 T CA -0.369 61.730 62.100 -0.000 0.000 1.033 262 T CB 0.681 69.564 68.868 0.024 0.000 0.995 262 T HN 0.261 nan 8.240 nan 0.000 0.536 263 K N 0.244 120.630 120.400 -0.023 0.000 2.063 263 K HA -0.171 4.147 4.320 -0.003 0.000 0.208 263 K C 2.338 178.919 176.600 -0.030 0.000 1.048 263 K CA 1.792 58.056 56.287 -0.038 0.000 0.928 263 K CB -0.228 32.247 32.500 -0.041 0.000 0.713 263 K HN 0.819 nan 8.250 nan 0.000 0.442 264 E N 1.474 121.667 120.200 -0.012 0.000 2.118 264 E HA -0.225 4.124 4.350 -0.003 0.000 0.195 264 E C 1.791 178.395 176.600 0.007 0.000 0.992 264 E CA 1.615 58.015 56.400 -0.001 0.000 0.804 264 E CB -0.006 29.702 29.700 0.013 0.000 0.741 264 E HN 0.290 nan 8.360 nan 0.000 0.458 265 Q N -0.956 118.849 119.800 0.008 0.000 2.167 265 Q HA -0.070 4.268 4.340 -0.003 0.000 0.202 265 Q C 2.022 178.004 176.000 -0.031 0.000 0.970 265 Q CA 1.324 57.133 55.803 0.010 0.000 0.855 265 Q CB -0.054 28.694 28.738 0.016 0.000 0.911 265 Q HN 0.377 nan 8.270 nan 0.000 0.438 266 M N -0.008 119.563 119.600 -0.048 0.000 2.132 266 M HA -0.114 4.365 4.480 -0.003 0.000 0.263 266 M C 2.137 178.429 176.300 -0.014 0.000 1.065 266 M CA 1.401 56.679 55.300 -0.037 0.000 1.122 266 M CB -0.614 31.955 32.600 -0.052 0.000 1.365 266 M HN 0.262 nan 8.290 nan 0.000 0.411 267 I N -0.541 120.015 120.570 -0.024 0.000 2.361 267 I HA -0.278 3.890 4.170 -0.003 0.000 0.251 267 I C 2.603 178.711 176.117 -0.014 0.000 1.133 267 I CA 1.031 62.314 61.300 -0.028 0.000 1.413 267 I CB -0.370 37.609 38.000 -0.034 0.000 1.073 267 I HN 0.302 nan 8.210 nan 0.000 0.424 268 R N 0.128 120.631 120.500 0.004 0.000 2.119 268 R HA 0.006 4.345 4.340 -0.003 0.000 0.222 268 R C 2.238 178.556 176.300 0.030 0.000 1.088 268 R CA 1.083 57.195 56.100 0.021 0.000 0.984 268 R CB -0.117 30.208 30.300 0.041 0.000 0.884 268 R HN 0.381 nan 8.270 nan 0.000 0.447 269 M N -0.335 119.281 119.600 0.026 0.000 2.236 269 M HA -0.053 4.425 4.480 -0.003 0.000 0.266 269 M C 0.307 176.631 176.300 0.040 0.000 1.070 269 M CA 0.946 56.263 55.300 0.028 0.000 1.137 269 M CB 0.138 32.739 32.600 0.000 0.000 1.378 269 M HN -0.079 nan 8.290 nan 0.000 0.426 270 N N -0.246 118.479 118.700 0.042 0.000 2.932 270 N HA 0.141 4.879 4.740 -0.003 0.000 0.242 270 N C -2.559 172.966 175.510 0.026 0.000 1.351 270 N CA -1.109 51.978 53.050 0.062 0.000 0.785 270 N CB 1.099 39.653 38.487 0.112 0.000 1.501 270 N HN -0.163 nan 8.380 nan 0.000 0.584 271 P HA 0.036 nan 4.420 nan 0.000 0.247 271 P C 0.015 177.173 177.300 -0.236 0.000 1.225 271 P CA 0.624 63.623 63.100 -0.168 0.000 0.768 271 P CB 0.067 31.626 31.700 -0.236 0.000 1.020 272 H N -2.383 116.723 119.070 0.060 0.000 2.520 272 H HA 0.237 4.791 4.556 -0.003 0.000 0.284 272 H C -0.098 175.313 175.328 0.139 0.000 1.037 272 H CA -0.071 56.019 56.048 0.069 0.000 1.168 272 H CB 0.206 30.001 29.762 0.055 0.000 1.497 272 H HN 0.204 nan 8.280 nan 0.000 0.547 277 R N 0.201 120.405 120.500 -0.493 0.000 2.621 277 R HA 0.957 5.295 4.340 -0.003 0.000 0.292 277 R C -1.432 174.568 176.300 -0.499 0.000 0.969 277 R CA -0.269 55.588 56.100 -0.405 0.000 0.887 277 R CB 1.620 31.796 30.300 -0.205 0.000 1.180 277 R HN 0.131 nan 8.270 nan 0.000 0.450 278 F N 1.630 121.556 119.950 -0.040 0.000 2.618 278 F HA 0.778 5.303 4.527 -0.003 0.000 0.332 278 F C -1.495 174.291 175.800 -0.023 0.000 1.061 278 F CA -2.567 55.418 58.000 -0.024 0.000 0.974 278 F CB 1.851 40.835 39.000 -0.028 0.000 1.310 278 F HN 0.517 nan 8.300 nan 0.000 0.491 279 P HA 0.199 nan 4.420 nan 0.000 0.274 279 P C -0.949 176.403 177.300 0.087 0.000 1.231 279 P CA -0.333 62.829 63.100 0.104 0.000 0.790 279 P CB 0.603 32.349 31.700 0.077 0.000 0.951 280 T N 2.606 117.192 114.554 0.053 0.000 2.737 280 T HA 0.416 4.764 4.350 -0.003 0.000 0.296 280 T C 0.164 174.880 174.700 0.027 0.000 0.922 280 T CA -0.051 62.073 62.100 0.040 0.000 1.079 280 T CB -0.140 68.745 68.868 0.028 0.000 0.892 280 T HN 0.220 nan 8.240 nan 0.000 0.514 281 L N 2.761 123.998 121.223 0.023 0.000 2.385 281 L HA 0.620 4.958 4.340 -0.003 0.000 0.273 281 L C 0.415 177.292 176.870 0.012 0.000 0.990 281 L CA -0.939 53.907 54.840 0.011 0.000 0.821 281 L CB 1.449 43.508 42.059 0.002 0.000 1.279 281 L HN 0.618 nan 8.230 nan 0.000 0.412 282 K N 2.213 122.614 120.400 0.003 0.000 2.237 282 K HA 0.804 5.122 4.320 -0.003 0.000 0.270 282 K C 0.276 176.865 176.600 -0.018 0.000 1.015 282 K CA 0.085 56.371 56.287 -0.001 0.000 0.949 282 K CB 0.727 33.224 32.500 -0.005 0.000 0.976 282 K HN 0.771 nan 8.250 nan 0.000 0.472 283 A N 2.129 124.937 122.820 -0.021 0.000 2.531 283 A HA 0.336 4.654 4.320 -0.003 0.000 0.236 283 A C 0.218 177.738 177.584 -0.106 0.000 1.062 283 A CA 0.215 52.211 52.037 -0.068 0.000 0.760 283 A CB -0.133 18.831 19.000 -0.060 0.000 0.995 283 A HN 0.768 nan 8.150 nan 0.000 0.501 284 K N 0.283 120.576 120.400 -0.179 0.000 2.109 284 K HA 0.332 4.650 4.320 -0.003 0.000 0.243 284 K C -0.823 175.617 176.600 -0.268 0.000 1.006 284 K CA -0.527 55.643 56.287 -0.195 0.000 0.917 284 K CB 0.813 33.190 32.500 -0.205 0.000 1.081 284 K HN 0.773 nan 8.250 nan 0.000 0.468 285 D N 0.225 120.512 120.400 -0.189 0.000 2.329 285 D HA 0.102 4.740 4.640 -0.003 0.000 0.232 285 D C 0.202 176.440 176.300 -0.104 0.000 1.088 285 D CA -0.425 53.495 54.000 -0.134 0.000 0.835 285 D CB 0.486 41.259 40.800 -0.045 0.000 1.078 285 D HN 0.430 nan 8.370 nan 0.000 0.495 286 W N 2.783 124.055 121.300 -0.047 0.000 2.313 286 W HA -0.181 4.477 4.660 -0.003 0.000 0.293 286 W C 2.176 178.649 176.519 -0.078 0.000 1.216 286 W CA 0.336 57.636 57.345 -0.076 0.000 1.223 286 W CB -0.131 29.265 29.460 -0.106 0.000 1.138 286 W HN 0.436 nan 8.180 nan 0.000 0.535 287 R N 0.401 120.989 120.500 0.146 0.000 2.200 287 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 287 R C 2.375 178.697 176.300 0.035 0.000 1.127 287 R CA 1.960 58.101 56.100 0.068 0.000 0.989 287 R CB -0.345 29.982 30.300 0.045 0.000 0.869 287 R HN 0.204 nan 8.270 nan 0.000 0.459 288 K N -0.373 120.041 120.400 0.022 0.000 2.354 288 K HA 0.117 4.435 4.320 -0.003 0.000 0.194 288 K C 1.488 178.088 176.600 -0.001 0.000 1.038 288 K CA 0.407 56.694 56.287 -0.000 0.000 1.052 288 K CB 0.093 32.582 32.500 -0.018 0.000 0.861 288 K HN 0.019 nan 8.250 nan 0.000 0.535 289 I N 0.695 121.278 120.570 0.022 0.000 2.385 289 I HA 0.113 4.281 4.170 -0.003 0.000 0.244 289 I C 1.084 177.224 176.117 0.039 0.000 1.089 289 I CA 0.244 61.563 61.300 0.032 0.000 1.410 289 I CB -0.016 38.022 38.000 0.063 0.000 1.117 289 I HN 0.160 nan 8.210 nan 0.000 0.429 290 L N 2.144 123.405 121.223 0.062 0.000 2.472 290 L HA 0.186 4.524 4.340 -0.003 0.000 0.260 290 L C -1.894 174.960 176.870 -0.026 0.000 1.209 290 L CA -1.798 53.036 54.840 -0.009 0.000 0.817 290 L CB -0.635 41.393 42.059 -0.052 0.000 1.106 290 L HN -0.004 nan 8.230 nan 0.000 0.479 291 P HA 0.057 nan 4.420 nan 0.000 0.269 291 P C 0.466 177.747 177.300 -0.032 0.000 1.215 291 P CA 0.116 63.191 63.100 -0.041 0.000 0.780 291 P CB 0.447 32.116 31.700 -0.052 0.000 0.898 292 E N 2.245 122.431 120.200 -0.023 0.000 2.136 292 E HA -0.235 4.114 4.350 -0.003 0.000 0.202 292 E C 2.220 178.809 176.600 -0.018 0.000 1.019 292 E CA 2.375 58.765 56.400 -0.017 0.000 0.819 292 E CB -1.784 27.908 29.700 -0.013 0.000 0.739 292 E HN 0.714 nan 8.360 nan 0.000 0.458 293 G N 0.220 109.006 108.800 -0.023 0.000 2.408 293 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.217 293 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.217 293 G C 1.283 176.169 174.900 -0.024 0.000 1.150 293 G CA 0.967 46.053 45.100 -0.022 0.000 0.776 293 G HN 0.508 nan 8.290 nan 0.000 0.542 294 T N 3.374 117.906 114.554 -0.037 0.000 2.591 294 T HA 0.169 4.517 4.350 -0.003 0.000 0.245 294 T C -2.018 172.667 174.700 -0.025 0.000 1.031 294 T CA -0.371 61.700 62.100 -0.049 0.000 1.187 294 T CB 0.546 69.361 68.868 -0.087 0.000 1.014 294 T HN 0.085 nan 8.240 nan 0.000 0.488 295 P HA 0.064 nan 4.420 nan 0.000 0.266 295 P C 0.901 178.217 177.300 0.027 0.000 1.193 295 P CA -0.233 62.885 63.100 0.030 0.000 0.770 295 P CB 0.519 32.269 31.700 0.082 0.000 0.836 296 S N 1.800 117.524 115.700 0.041 0.000 2.406 296 S HA -0.090 4.378 4.470 -0.003 0.000 0.228 296 S C 1.752 176.390 174.600 0.063 0.000 1.020 296 S CA 0.696 58.920 58.200 0.039 0.000 0.965 296 S CB -1.043 62.183 63.200 0.043 0.000 0.798 296 S HN 0.319 nan 8.310 nan 0.000 0.488 297 L N 1.304 122.603 121.223 0.126 0.000 2.131 297 L HA -0.027 4.311 4.340 -0.003 0.000 0.210 297 L C 3.107 180.046 176.870 0.115 0.000 1.092 297 L CA 1.017 55.992 54.840 0.225 0.000 0.759 297 L CB -0.752 41.507 42.059 0.334 0.000 0.903 297 L HN 0.475 nan 8.230 nan 0.000 0.435 298 A N 0.454 123.279 122.820 0.009 0.000 1.877 298 A HA -0.192 4.126 4.320 -0.003 0.000 0.216 298 A C 2.177 179.548 177.584 -0.354 0.000 1.186 298 A CA 1.663 53.486 52.037 -0.357 0.000 0.620 298 A CB -0.602 18.272 19.000 -0.211 0.000 0.822 298 A HN 0.361 nan 8.150 nan 0.000 0.443 299 I N -0.503 119.928 120.570 -0.231 0.000 2.286 299 I HA -0.192 3.977 4.170 -0.003 0.000 0.245 299 I C 2.327 178.356 176.117 -0.146 0.000 1.104 299 I CA 1.403 62.559 61.300 -0.240 0.000 1.397 299 I CB -0.395 37.544 38.000 -0.101 0.000 1.072 299 I HN 0.350 nan 8.210 nan 0.000 0.417 300 D N 1.375 121.757 120.400 -0.031 0.000 2.106 300 D HA -0.236 4.402 4.640 -0.003 0.000 0.191 300 D C 2.157 178.452 176.300 -0.009 0.000 0.997 300 D CA 1.623 55.661 54.000 0.063 0.000 0.834 300 D CB -0.047 40.868 40.800 0.191 0.000 0.956 300 D HN 0.196 nan 8.370 nan 0.000 0.448 301 L N 0.426 121.521 121.223 -0.213 0.000 2.083 301 L HA -0.093 4.245 4.340 -0.003 0.000 0.209 301 L C 2.368 179.129 176.870 -0.182 0.000 1.083 301 L CA 1.179 55.737 54.840 -0.471 0.000 0.752 301 L CB -0.746 40.803 42.059 -0.850 0.000 0.899 301 L HN 0.104 nan 8.230 nan 0.000 0.433 302 L N -0.309 120.800 121.223 -0.189 0.000 2.056 302 L HA -0.176 4.163 4.340 -0.003 0.000 0.207 302 L C 2.383 179.104 176.870 -0.249 0.000 1.078 302 L CA 1.721 56.380 54.840 -0.300 0.000 0.749 302 L CB -0.635 40.972 42.059 -0.753 0.000 0.901 302 L HN 0.359 nan 8.230 nan 0.000 0.433 303 E N -0.872 119.233 120.200 -0.158 0.000 2.130 303 E HA -0.286 4.063 4.350 -0.003 0.000 0.196 303 E C 2.074 178.702 176.600 0.047 0.000 0.998 303 E CA 1.578 57.999 56.400 0.035 0.000 0.806 303 E CB -0.101 29.660 29.700 0.102 0.000 0.738 303 E HN 0.651 nan 8.360 nan 0.000 0.459 304 Q N -0.479 119.333 119.800 0.021 0.000 2.432 304 Q HA 0.013 4.351 4.340 -0.003 0.000 0.205 304 Q C 1.803 177.836 176.000 0.055 0.000 0.945 304 Q CA 0.451 56.284 55.803 0.051 0.000 0.924 304 Q CB 0.346 29.121 28.738 0.062 0.000 1.016 304 Q HN 0.375 nan 8.270 nan 0.000 0.503 305 I N -0.397 120.192 120.570 0.031 0.000 2.556 305 I HA -0.079 4.090 4.170 -0.003 0.000 0.251 305 I C 0.809 176.943 176.117 0.028 0.000 1.105 305 I CA 0.461 61.797 61.300 0.060 0.000 1.436 305 I CB 0.325 38.367 38.000 0.070 0.000 1.139 305 I HN 0.026 nan 8.210 nan 0.000 0.438 306 L N 3.776 124.954 121.223 -0.075 0.000 2.536 306 L HA 0.220 4.559 4.340 -0.003 0.000 0.242 306 L C -0.099 176.836 176.870 0.110 0.000 1.280 306 L CA -0.159 54.577 54.840 -0.173 0.000 1.221 306 L CB -0.610 41.249 42.059 -0.333 0.000 1.449 306 L HN 0.158 nan 8.230 nan 0.000 0.405 307 R N -0.194 120.444 120.500 0.230 0.000 2.428 307 R HA 0.173 4.511 4.340 -0.003 0.000 0.294 307 R C 0.363 176.871 176.300 0.346 0.000 1.000 307 R CA -0.675 55.558 56.100 0.221 0.000 0.960 307 R CB 0.967 31.383 30.300 0.193 0.000 1.076 307 R HN 0.146 nan 8.270 nan 0.000 0.475 308 Y N 1.156 121.617 120.300 0.268 0.000 2.181 308 Y HA -0.146 4.402 4.550 -0.003 0.000 0.288 308 Y C 0.428 176.383 175.900 0.092 0.000 1.146 308 Y CA 1.216 59.396 58.100 0.134 0.000 1.164 308 Y CB -0.155 38.350 38.460 0.076 0.000 0.982 308 Y HN 0.497 nan 8.280 nan 0.000 0.515 309 E N 1.072 121.438 120.200 0.275 0.000 2.159 309 E HA 0.033 4.381 4.350 -0.003 0.000 0.272 309 E C -1.840 174.860 176.600 0.167 0.000 1.138 309 E CA -1.247 55.260 56.400 0.178 0.000 0.915 309 E CB 0.458 30.245 29.700 0.145 0.000 1.028 309 E HN 0.171 nan 8.360 nan 0.000 0.423 310 P HA -0.242 nan 4.420 nan 0.000 0.214 310 P C 0.888 178.269 177.300 0.135 0.000 1.163 310 P CA 1.283 64.471 63.100 0.147 0.000 0.889 310 P CB 0.087 31.855 31.700 0.114 0.000 0.790 311 D N -0.507 119.956 120.400 0.105 0.000 2.389 311 D HA -0.148 4.490 4.640 -0.003 0.000 0.221 311 D C 1.493 177.850 176.300 0.094 0.000 0.974 311 D CA 0.878 54.931 54.000 0.089 0.000 0.923 311 D CB -0.545 40.296 40.800 0.068 0.000 0.892 311 D HN 0.269 nan 8.370 nan 0.000 0.518 312 L N -0.589 120.702 121.223 0.113 0.000 2.556 312 L HA 0.170 4.508 4.340 -0.003 0.000 0.226 312 L C 1.097 178.038 176.870 0.118 0.000 1.089 312 L CA -0.362 54.543 54.840 0.108 0.000 0.864 312 L CB 0.184 42.311 42.059 0.112 0.000 1.067 312 L HN -0.235 nan 8.230 nan 0.000 0.477 313 R N 1.084 121.671 120.500 0.145 0.000 2.583 313 R HA 0.032 4.370 4.340 -0.003 0.000 0.274 313 R C 0.133 176.502 176.300 0.116 0.000 0.998 313 R CA -0.017 56.175 56.100 0.154 0.000 1.081 313 R CB 0.559 30.983 30.300 0.207 0.000 0.940 313 R HN 0.080 nan 8.270 nan 0.000 0.413 314 I N 3.045 123.668 120.570 0.089 0.000 2.752 314 I HA -0.145 4.023 4.170 -0.003 0.000 0.289 314 I C 0.338 176.462 176.117 0.013 0.000 1.197 314 I CA 0.266 61.587 61.300 0.036 0.000 1.432 314 I CB 0.280 38.274 38.000 -0.009 0.000 1.359 314 I HN 0.696 nan 8.210 nan 0.000 0.571 315 N N 7.069 125.766 118.700 -0.006 0.000 2.530 315 N HA 0.344 5.082 4.740 -0.003 0.000 0.277 315 N C -2.265 173.142 175.510 -0.172 0.000 1.168 315 N CA -1.216 51.821 53.050 -0.021 0.000 0.979 315 N CB 1.052 39.556 38.487 0.028 0.000 1.141 315 N HN 0.281 nan 8.380 nan 0.000 0.459 316 P HA -0.162 nan 4.420 nan 0.000 0.216 316 P C 0.407 177.411 177.300 -0.494 0.000 1.153 316 P CA 1.408 64.248 63.100 -0.433 0.000 0.858 316 P CB -0.084 31.395 31.700 -0.368 0.000 0.789 317 Y N -0.442 119.768 120.300 -0.150 0.000 2.220 317 Y HA -0.096 4.452 4.550 -0.003 0.000 0.291 317 Y C 2.948 178.771 175.900 -0.128 0.000 1.129 317 Y CA 1.324 59.338 58.100 -0.143 0.000 1.161 317 Y CB -1.760 36.632 38.460 -0.114 0.000 0.997 317 Y HN 0.012 nan 8.280 nan 0.000 0.522 318 E N 0.625 120.838 120.200 0.021 0.000 2.153 318 E HA -0.103 4.246 4.350 -0.003 0.000 0.194 318 E C 2.307 178.898 176.600 -0.016 0.000 0.988 318 E CA 1.404 57.812 56.400 0.013 0.000 0.811 318 E CB -1.018 28.691 29.700 0.015 0.000 0.746 318 E HN 0.504 nan 8.360 nan 0.000 0.466 319 A N 0.087 122.784 122.820 -0.204 0.000 1.929 319 A HA 0.064 4.382 4.320 -0.003 0.000 0.216 319 A C 2.475 180.048 177.584 -0.018 0.000 1.176 319 A CA 1.659 53.523 52.037 -0.289 0.000 0.628 319 A CB -0.281 18.025 19.000 -1.157 0.000 0.816 319 A HN 0.506 nan 8.150 nan 0.000 0.444 320 M N -0.399 119.089 119.600 -0.187 0.000 2.296 320 M HA -0.091 4.387 4.480 -0.003 0.000 0.265 320 M C 2.260 178.693 176.300 0.222 0.000 1.064 320 M CA 1.265 56.475 55.300 -0.149 0.000 1.109 320 M CB -0.261 32.173 32.600 -0.277 0.000 1.396 320 M HN 0.445 nan 8.290 nan 0.000 0.430 321 A N -1.085 121.849 122.820 0.191 0.000 2.119 321 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 321 A C 0.991 178.728 177.584 0.255 0.000 1.152 321 A CA 0.296 52.456 52.037 0.204 0.000 0.708 321 A CB -0.821 18.250 19.000 0.118 0.000 0.805 321 A HN 0.443 nan 8.150 nan 0.000 0.460 322 H N 1.244 120.456 119.070 0.237 0.000 3.001 322 H HA 0.030 4.584 4.556 -0.003 0.000 0.334 322 H C -1.565 173.911 175.328 0.247 0.000 1.034 322 H CA -0.797 55.378 56.048 0.213 0.000 1.420 322 H CB 1.071 30.944 29.762 0.184 0.000 1.405 322 H HN 0.102 nan 8.280 nan 0.000 0.593 323 P HA -0.188 nan 4.420 nan 0.000 0.223 323 P C 1.488 178.915 177.300 0.212 0.000 1.144 323 P CA 0.767 63.887 63.100 0.034 0.000 0.783 323 P CB -0.313 31.323 31.700 -0.107 0.000 0.771 324 F N 0.455 120.568 119.950 0.273 0.000 2.307 324 F HA -0.113 4.412 4.527 -0.003 0.000 0.301 324 F C 1.231 176.974 175.800 -0.095 0.000 1.076 324 F CA 1.226 59.234 58.000 0.014 0.000 1.383 324 F CB -0.601 38.255 39.000 -0.240 0.000 1.055 324 F HN -0.255 nan 8.300 nan 0.000 0.526 325 F N -0.179 119.877 119.950 0.177 0.000 2.660 325 F HA 0.150 4.675 4.527 -0.003 0.000 0.302 325 F C 1.601 177.361 175.800 -0.066 0.000 1.103 325 F CA -0.256 57.722 58.000 -0.036 0.000 1.340 325 F CB -0.726 38.377 39.000 0.172 0.000 1.048 325 F HN -0.146 nan 8.300 nan 0.000 0.551 326 D N -0.265 120.228 120.400 0.155 0.000 2.263 326 D HA -0.169 4.469 4.640 -0.003 0.000 0.208 326 D C 2.383 178.721 176.300 0.065 0.000 0.971 326 D CA 1.212 55.277 54.000 0.108 0.000 0.867 326 D CB -0.317 40.540 40.800 0.095 0.000 0.929 326 D HN 0.436 nan 8.370 nan 0.000 0.492 327 H N 0.047 119.105 119.070 -0.020 0.000 2.428 327 H HA 0.017 4.571 4.556 -0.003 0.000 0.296 327 H C 2.167 177.488 175.328 -0.011 0.000 1.062 327 H CA 0.532 56.558 56.048 -0.038 0.000 1.350 327 H CB -0.719 28.988 29.762 -0.093 0.000 1.403 327 H HN 0.171 nan 8.280 nan 0.000 0.533 328 L N 0.398 121.285 121.223 -0.560 0.000 2.093 328 L HA -0.061 4.278 4.340 -0.003 0.000 0.208 328 L C 3.088 179.940 176.870 -0.031 0.000 1.085 328 L CA 0.962 55.617 54.840 -0.307 0.000 0.755 328 L CB -0.344 41.489 42.059 -0.377 0.000 0.904 328 L HN 0.171 nan 8.230 nan 0.000 0.435 329 R N 0.058 120.571 120.500 0.022 0.000 2.070 329 R HA -0.130 4.209 4.340 -0.003 0.000 0.233 329 R C 2.187 178.476 176.300 -0.018 0.000 1.137 329 R CA 1.528 57.638 56.100 0.017 0.000 0.945 329 R CB -0.355 29.951 30.300 0.010 0.000 0.845 329 R HN 0.352 nan 8.270 nan 0.000 0.430 330 N N 0.563 119.261 118.700 -0.002 0.000 2.069 330 N HA -0.120 4.618 4.740 -0.003 0.000 0.191 330 N C 1.114 176.625 175.510 0.002 0.000 1.031 330 N CA 1.007 54.058 53.050 0.003 0.000 0.852 330 N CB -0.344 38.157 38.487 0.024 0.000 1.018 330 N HN 0.054 nan 8.380 nan 0.000 0.423 351 P HA 0.337 nan 4.420 nan 0.000 0.328 351 P C -1.215 175.979 177.300 -0.178 0.000 1.305 351 P CA -0.360 62.667 63.100 -0.122 0.000 0.745 351 P CB 0.559 32.202 31.700 -0.095 0.000 1.462 352 Q N -0.270 119.430 119.800 -0.167 0.000 2.313 352 Q HA 0.215 4.553 4.340 -0.003 0.000 0.266 352 Q C 0.499 176.300 176.000 -0.333 0.000 0.989 352 Q CA 0.336 56.008 55.803 -0.219 0.000 0.890 352 Q CB 1.121 29.758 28.738 -0.168 0.000 1.200 352 Q HN 0.408 nan 8.270 nan 0.000 0.396 353 L N 0.432 121.326 121.223 -0.548 0.000 2.953 353 L HA 0.190 4.528 4.340 -0.003 0.000 0.258 353 L C 0.336 176.597 176.870 -1.015 0.000 1.100 353 L CA 0.253 54.557 54.840 -0.894 0.000 0.971 353 L CB 0.540 41.633 42.059 -1.610 0.000 1.474 353 L HN 0.433 nan 8.230 nan 0.000 0.540 354 F N 0.092 119.796 119.950 -0.410 0.000 2.764 354 F HA 0.232 4.758 4.527 -0.003 0.000 0.310 354 F C 0.790 176.228 175.800 -0.602 0.000 1.124 354 F CA -1.008 56.629 58.000 -0.606 0.000 1.252 354 F CB -0.056 38.809 39.000 -0.225 0.000 1.010 354 F HN 0.059 nan 8.300 nan 0.000 0.518 355 N N 0.741 119.189 118.700 -0.420 0.000 3.324 355 N HA 0.058 4.796 4.740 -0.003 0.000 0.302 355 N C -0.670 174.733 175.510 -0.179 0.000 1.360 355 N CA -0.260 52.661 53.050 -0.214 0.000 1.190 355 N CB -0.751 37.649 38.487 -0.145 0.000 1.462 355 N HN -0.060 nan 8.380 nan 0.000 0.532 356 F N 1.272 121.276 119.950 0.090 0.000 2.578 356 F HA 0.078 4.603 4.527 -0.003 0.000 0.376 356 F C 1.703 177.546 175.800 0.073 0.000 1.085 356 F CA -0.586 57.468 58.000 0.089 0.000 1.260 356 F CB 0.289 39.343 39.000 0.090 0.000 1.095 356 F HN 0.192 nan 8.300 nan 0.000 0.573 357 S N 3.608 119.480 115.700 0.288 0.000 2.584 357 S HA 0.163 4.631 4.470 -0.003 0.000 0.270 357 S C -1.824 172.907 174.600 0.219 0.000 1.346 357 S CA -1.046 57.286 58.200 0.220 0.000 1.018 357 S CB 0.989 64.341 63.200 0.254 0.000 0.899 357 S HN 0.397 nan 8.310 nan 0.000 0.542 358 P HA -0.143 nan 4.420 nan 0.000 0.216 358 P C 1.190 178.587 177.300 0.163 0.000 1.150 358 P CA 1.225 64.412 63.100 0.145 0.000 0.843 358 P CB -0.190 31.587 31.700 0.129 0.000 0.787 359 Y N 1.172 121.549 120.300 0.128 0.000 2.145 359 Y HA -0.210 4.338 4.550 -0.003 0.000 0.286 359 Y C 2.189 178.171 175.900 0.137 0.000 1.145 359 Y CA 1.699 59.884 58.100 0.142 0.000 1.148 359 Y CB -0.795 37.793 38.460 0.213 0.000 0.981 359 Y HN -0.027 nan 8.280 nan 0.000 0.507 360 E N 0.138 120.409 120.200 0.118 0.000 2.058 360 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 360 E C 2.223 178.687 176.600 -0.228 0.000 0.997 360 E CA 1.710 58.107 56.400 -0.006 0.000 0.801 360 E CB -0.387 29.490 29.700 0.295 0.000 0.746 360 E HN 0.506 nan 8.360 nan 0.000 0.450 361 L N 0.822 121.980 121.223 -0.109 0.000 2.131 361 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 361 L C 2.582 179.339 176.870 -0.189 0.000 1.092 361 L CA 1.264 56.013 54.840 -0.153 0.000 0.759 361 L CB -0.381 41.661 42.059 -0.028 0.000 0.903 361 L HN 0.200 nan 8.230 nan 0.000 0.435 362 S N -0.242 115.346 115.700 -0.186 0.000 2.522 362 S HA -0.037 4.431 4.470 -0.003 0.000 0.227 362 S C 1.579 176.046 174.600 -0.222 0.000 0.986 362 S CA 0.620 58.719 58.200 -0.168 0.000 0.929 362 S CB -0.282 62.851 63.200 -0.113 0.000 0.769 362 S HN 0.620 nan 8.310 nan 0.000 0.529 363 I N -2.683 117.691 120.570 -0.327 0.000 4.288 363 I HA 0.518 4.686 4.170 -0.003 0.000 0.331 363 I C -0.040 175.878 176.117 -0.332 0.000 1.322 363 I CA -0.609 60.508 61.300 -0.304 0.000 1.149 363 I CB 0.083 37.862 38.000 -0.369 0.000 1.112 363 I HN 0.008 nan 8.210 nan 0.000 0.403 364 I N 4.293 124.576 120.570 -0.478 0.000 2.471 364 I HA 0.254 4.422 4.170 -0.003 0.000 0.286 364 I C -1.976 173.959 176.117 -0.303 0.000 1.079 364 I CA -1.526 59.439 61.300 -0.559 0.000 1.398 364 I CB 0.263 37.799 38.000 -0.772 0.000 1.403 364 I HN -0.044 nan 8.210 nan 0.000 0.530 365 P HA 0.074 nan 4.420 nan 0.000 0.272 365 P C 0.855 178.085 177.300 -0.116 0.000 1.223 365 P CA -0.187 62.840 63.100 -0.121 0.000 0.784 365 P CB 0.773 32.433 31.700 -0.067 0.000 0.923 366 G N 1.360 110.109 108.800 -0.084 0.000 2.587 366 G HA2 -0.412 3.546 3.960 -0.003 0.000 0.217 366 G HA3 -0.412 3.546 3.960 -0.003 0.000 0.217 366 G C 1.676 176.542 174.900 -0.057 0.000 1.240 366 G CA 1.318 46.376 45.100 -0.070 0.000 0.794 366 G HN 0.644 nan 8.290 nan 0.000 0.580 367 N N 0.094 118.771 118.700 -0.039 0.000 2.061 367 N HA -0.144 4.594 4.740 -0.003 0.000 0.193 367 N C 2.407 177.903 175.510 -0.024 0.000 1.030 367 N CA 2.483 55.518 53.050 -0.025 0.000 0.856 367 N CB -0.784 37.695 38.487 -0.015 0.000 1.023 367 N HN 0.253 nan 8.380 nan 0.000 0.424 368 V N 0.340 120.235 119.914 -0.030 0.000 2.255 368 V HA -0.210 3.908 4.120 -0.003 0.000 0.247 368 V C 2.578 178.648 176.094 -0.041 0.000 1.051 368 V CA 1.818 64.104 62.300 -0.023 0.000 1.018 368 V CB -0.784 31.024 31.823 -0.025 0.000 0.641 368 V HN 0.639 nan 8.190 nan 0.000 0.445 369 L N 1.112 122.277 121.223 -0.097 0.000 2.013 369 L HA -0.247 4.091 4.340 -0.003 0.000 0.212 369 L C 2.128 178.976 176.870 -0.036 0.000 1.073 369 L CA 2.696 57.465 54.840 -0.119 0.000 0.753 369 L CB -1.109 40.850 42.059 -0.167 0.000 0.890 369 L HN 0.456 nan 8.230 nan 0.000 0.432 370 N N -0.987 117.695 118.700 -0.030 0.000 2.244 370 N HA -0.173 4.565 4.740 -0.003 0.000 0.183 370 N C 1.956 177.464 175.510 -0.003 0.000 1.016 370 N CA 1.149 54.188 53.050 -0.018 0.000 0.866 370 N CB -0.025 38.450 38.487 -0.020 0.000 0.980 370 N HN 0.328 nan 8.380 nan 0.000 0.430 371 R N -0.406 120.102 120.500 0.013 0.000 2.119 371 R HA 0.128 4.467 4.340 -0.003 0.000 0.222 371 R C 1.959 178.306 176.300 0.078 0.000 1.088 371 R CA 0.811 56.933 56.100 0.037 0.000 0.984 371 R CB -0.089 30.235 30.300 0.041 0.000 0.884 371 R HN 0.299 nan 8.270 nan 0.000 0.447 372 I N 0.958 121.590 120.570 0.104 0.000 2.202 372 I HA -0.193 3.975 4.170 -0.003 0.000 0.242 372 I C 0.740 176.965 176.117 0.179 0.000 1.091 372 I CA 0.754 62.187 61.300 0.221 0.000 1.368 372 I CB -0.106 38.053 38.000 0.266 0.000 1.058 372 I HN 0.023 nan 8.210 nan 0.000 0.410 373 L N 2.266 123.515 121.223 0.044 0.000 2.467 373 L HA 0.119 4.457 4.340 -0.003 0.000 0.270 373 L C -1.931 174.765 176.870 -0.290 0.000 1.205 373 L CA -1.693 53.017 54.840 -0.217 0.000 0.828 373 L CB -0.582 41.414 42.059 -0.104 0.000 1.101 373 L HN -0.046 nan 8.230 nan 0.000 0.479 374 P HA 0.147 nan 4.420 nan 0.000 0.272 374 P C -0.401 176.797 177.300 -0.171 0.000 1.230 374 P CA -0.318 62.602 63.100 -0.301 0.000 0.788 374 P CB 0.448 31.931 31.700 -0.361 0.000 0.949 375 K N 0.000 120.337 120.400 -0.105 0.000 2.780 375 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 375 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 375 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 375 K HN 0.000 nan 8.250 nan 0.000 0.543