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 3ktz_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLDTVSFSTK GATYITYVNF LNELRVKLKP EGNSHGIPLL RKKcDDPGKc DATA SEQUENCE FVLVALSNDN GQLAEIAIDV TSVYVVGYQV RNRSYFFKDA PDAAYEGLFK DATA SEQUENCE NTIKTRLHFG GSYPSLEGEK AYRETTDLGI EPLRIGIKKL DENAIDNYKP DATA SEQUENCE TEIASSLLVV IQMVSEAARF TFIENQIRNN FQQRIRPANN TISLENKWGK DATA SEQUENCE LSFQIRTSGA NGMFSEAVEL ERANGKKYYV TAVDQVKPKI ALLKFVDKDP DATA SEQUENCE K 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.919 174.900 0.031 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 L N 0.849 122.095 121.223 0.039 0.000 2.343 2 L HA 0.411 4.751 4.340 -0.000 0.000 0.275 2 L C -0.311 176.592 176.870 0.056 0.000 1.056 2 L CA -1.004 53.869 54.840 0.055 0.000 0.804 2 L CB 1.353 43.451 42.059 0.065 0.000 1.203 2 L HN 0.409 nan 8.230 nan 0.000 0.440 3 D N 0.933 121.369 120.400 0.060 0.000 2.304 3 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 3 D C -0.426 175.922 176.300 0.080 0.000 1.089 3 D CA 0.162 54.198 54.000 0.060 0.000 0.910 3 D CB 1.778 42.608 40.800 0.050 0.000 1.199 3 D HN 0.438 nan 8.370 nan 0.000 0.426 4 T N 0.683 115.286 114.554 0.083 0.000 2.848 4 T HA 0.409 4.759 4.350 -0.000 0.000 0.285 4 T C -0.310 174.461 174.700 0.118 0.000 0.995 4 T CA -0.629 61.535 62.100 0.105 0.000 0.970 4 T CB 1.710 70.637 68.868 0.098 0.000 0.976 4 T HN -0.012 nan 8.240 nan 0.000 0.441 5 V N 2.886 122.897 119.914 0.161 0.000 2.448 5 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 5 V C -0.051 176.203 176.094 0.266 0.000 1.025 5 V CA -0.691 61.740 62.300 0.219 0.000 0.859 5 V CB 1.898 33.868 31.823 0.245 0.000 0.988 5 V HN 0.979 nan 8.190 nan 0.000 0.431 6 S N 4.326 120.162 115.700 0.225 0.000 2.593 6 S HA 0.822 5.292 4.470 -0.000 0.000 0.297 6 S C -0.973 173.719 174.600 0.152 0.000 1.112 6 S CA -0.439 57.852 58.200 0.152 0.000 1.043 6 S CB 1.664 64.914 63.200 0.083 0.000 1.054 6 S HN 0.610 nan 8.310 nan 0.000 0.516 7 F N 1.584 121.422 119.950 -0.186 0.000 2.605 7 F HA 0.542 5.069 4.527 -0.000 0.000 0.320 7 F C -0.569 175.119 175.800 -0.187 0.000 1.159 7 F CA -0.412 57.393 58.000 -0.326 0.000 0.999 7 F CB 1.572 40.008 39.000 -0.939 0.000 1.258 7 F HN 0.513 nan 8.300 nan 0.000 0.464 8 S N 2.587 117.773 115.700 -0.858 0.000 2.501 8 S HA 0.428 4.898 4.470 -0.000 0.000 0.301 8 S C 0.768 174.853 174.600 -0.858 0.000 1.096 8 S CA 0.174 58.001 58.200 -0.622 0.000 1.063 8 S CB 1.353 64.353 63.200 -0.335 0.000 1.042 8 S HN 0.869 nan 8.310 nan 0.000 0.494 9 T N 1.269 115.546 114.554 -0.462 0.000 3.088 9 T HA 0.185 4.535 4.350 -0.000 0.000 0.259 9 T C 0.654 175.257 174.700 -0.161 0.000 1.122 9 T CA 0.293 62.233 62.100 -0.265 0.000 1.095 9 T CB -0.263 68.544 68.868 -0.102 0.000 0.930 9 T HN 0.539 nan 8.240 nan 0.000 0.508 10 K N 1.530 121.829 120.400 -0.168 0.000 2.363 10 K HA 0.374 4.694 4.320 -0.000 0.000 0.289 10 K C 1.190 177.740 176.600 -0.084 0.000 1.063 10 K CA 0.686 56.912 56.287 -0.102 0.000 0.967 10 K CB -0.521 31.923 32.500 -0.093 0.000 0.987 10 K HN 0.430 nan 8.250 nan 0.000 0.473 11 G N 2.462 111.242 108.800 -0.034 0.000 2.155 11 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.257 11 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.257 11 G C 0.187 175.103 174.900 0.027 0.000 0.983 11 G CA 0.177 45.275 45.100 -0.003 0.000 0.676 11 G HN 0.874 nan 8.290 nan 0.000 0.528 12 A N -0.075 122.774 122.820 0.049 0.000 2.483 12 A HA 0.715 5.035 4.320 -0.000 0.000 0.238 12 A C 0.930 178.718 177.584 0.340 0.000 1.070 12 A CA 1.486 53.623 52.037 0.167 0.000 0.770 12 A CB 0.349 19.513 19.000 0.272 0.000 1.008 12 A HN 1.957 nan 8.150 nan 0.000 0.497 13 T N -1.502 113.165 114.554 0.188 0.000 2.864 13 T HA 0.483 4.833 4.350 -0.000 0.000 0.289 13 T C 0.697 175.118 174.700 -0.463 0.000 1.082 13 T CA 0.152 62.287 62.100 0.058 0.000 1.009 13 T CB 0.550 69.397 68.868 -0.035 0.000 1.234 13 T HN 0.947 nan 8.240 nan 0.000 0.526 14 Y N 0.278 120.279 120.300 -0.497 0.000 2.315 14 Y HA 0.064 4.614 4.550 -0.001 0.000 0.288 14 Y C 1.811 177.564 175.900 -0.246 0.000 1.154 14 Y CA 0.604 58.354 58.100 -0.585 0.000 1.229 14 Y CB -0.707 37.631 38.460 -0.204 0.000 0.980 14 Y HN 0.348 nan 8.280 nan 0.000 0.540 15 I N 1.542 121.607 120.570 -0.842 0.000 2.333 15 I HA -0.197 3.973 4.170 -0.000 0.000 0.246 15 I C 2.657 178.651 176.117 -0.204 0.000 1.106 15 I CA 1.971 62.947 61.300 -0.540 0.000 1.411 15 I CB -1.462 36.166 38.000 -0.620 0.000 1.082 15 I HN 0.553 nan 8.210 nan 0.000 0.420 16 T N -1.298 113.188 114.554 -0.112 0.000 2.867 16 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 16 T C 2.004 176.873 174.700 0.282 0.000 1.057 16 T CA 1.156 63.321 62.100 0.108 0.000 1.136 16 T CB -0.918 68.047 68.868 0.162 0.000 0.874 16 T HN 0.310 nan 8.240 nan 0.000 0.466 17 Y N 2.003 122.314 120.300 0.019 0.000 2.163 17 Y HA 0.004 4.554 4.550 0.000 0.000 0.288 17 Y C 2.396 178.272 175.900 -0.040 0.000 1.136 17 Y CA 0.971 58.999 58.100 -0.121 0.000 1.147 17 Y CB -0.651 37.581 38.460 -0.379 0.000 0.987 17 Y HN 0.077 nan 8.280 nan 0.000 0.509 18 V N 1.101 120.925 119.914 -0.149 0.000 2.343 18 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 18 V C 1.896 177.890 176.094 -0.166 0.000 1.051 18 V CA 2.347 64.525 62.300 -0.204 0.000 1.036 18 V CB -0.836 30.949 31.823 -0.064 0.000 0.654 18 V HN 0.492 nan 8.190 nan 0.000 0.451 19 N N -0.441 118.216 118.700 -0.073 0.000 2.166 19 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 19 N C 1.807 177.310 175.510 -0.012 0.000 1.019 19 N CA 1.441 54.471 53.050 -0.033 0.000 0.856 19 N CB -0.244 38.248 38.487 0.009 0.000 0.993 19 N HN 0.549 nan 8.380 nan 0.000 0.426 20 F N 2.037 121.916 119.950 -0.118 0.000 2.102 20 F HA -0.088 4.440 4.527 0.002 0.000 0.298 20 F C 1.777 177.456 175.800 -0.201 0.000 1.105 20 F CA 1.202 59.133 58.000 -0.115 0.000 1.239 20 F CB -0.562 38.343 39.000 -0.158 0.000 0.991 20 F HN -0.064 nan 8.300 nan 0.000 0.474 21 L N 0.495 121.255 121.223 -0.772 0.000 2.042 21 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 21 L C 2.247 178.832 176.870 -0.476 0.000 1.076 21 L CA 1.559 55.917 54.840 -0.802 0.000 0.749 21 L CB -0.925 40.772 42.059 -0.603 0.000 0.893 21 L HN 0.242 nan 8.230 nan 0.000 0.432 22 N N -0.336 118.182 118.700 -0.303 0.000 2.396 22 N HA -0.179 4.561 4.740 -0.000 0.000 0.180 22 N C 1.727 177.141 175.510 -0.160 0.000 1.028 22 N CA 0.842 53.780 53.050 -0.186 0.000 0.893 22 N CB 0.061 38.478 38.487 -0.117 0.000 0.967 22 N HN 0.451 nan 8.380 nan 0.000 0.440 23 E N 0.475 120.569 120.200 -0.177 0.000 2.072 23 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 23 E C 1.886 178.402 176.600 -0.141 0.000 0.982 23 E CA 0.428 56.764 56.400 -0.106 0.000 0.803 23 E CB 0.072 29.753 29.700 -0.032 0.000 0.755 23 E HN 0.080 nan 8.360 nan 0.000 0.453 24 L N 1.331 122.382 121.223 -0.287 0.000 2.056 24 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 24 L C 2.180 178.950 176.870 -0.166 0.000 1.078 24 L CA 1.636 56.322 54.840 -0.258 0.000 0.749 24 L CB -0.295 41.477 42.059 -0.477 0.000 0.901 24 L HN -0.028 nan 8.230 nan 0.000 0.433 25 R N -1.193 119.198 120.500 -0.182 0.000 2.127 25 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 25 R C 2.127 178.388 176.300 -0.065 0.000 1.134 25 R CA 1.466 57.499 56.100 -0.112 0.000 0.975 25 R CB -0.504 29.728 30.300 -0.113 0.000 0.865 25 R HN 0.323 nan 8.270 nan 0.000 0.447 26 V N 1.110 120.985 119.914 -0.065 0.000 2.323 26 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 26 V C 1.877 177.957 176.094 -0.022 0.000 1.041 26 V CA 1.613 63.892 62.300 -0.035 0.000 1.025 26 V CB -0.272 31.532 31.823 -0.031 0.000 0.656 26 V HN 0.268 nan 8.190 nan 0.000 0.451 27 K N -0.132 120.253 120.400 -0.025 0.000 2.442 27 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 27 K C 1.839 178.439 176.600 -0.001 0.000 1.042 27 K CA 0.767 57.051 56.287 -0.006 0.000 0.958 27 K CB -0.167 32.337 32.500 0.006 0.000 0.766 27 K HN 0.391 nan 8.250 nan 0.000 0.474 28 L N 0.840 122.057 121.223 -0.009 0.000 2.465 28 L HA -0.051 4.289 4.340 -0.000 0.000 0.224 28 L C 0.111 176.985 176.870 0.007 0.000 1.145 28 L CA 0.430 55.272 54.840 0.004 0.000 0.834 28 L CB -0.320 41.742 42.059 0.005 0.000 0.944 28 L HN 0.127 nan 8.230 nan 0.000 0.451 29 K N 0.021 120.422 120.400 0.003 0.000 3.689 29 K HA -0.160 4.160 4.320 -0.000 0.000 0.276 29 K C -2.218 174.390 176.600 0.014 0.000 0.932 29 K CA -0.261 56.029 56.287 0.005 0.000 0.758 29 K CB -1.327 31.174 32.500 0.002 0.000 1.500 29 K HN 0.255 nan 8.250 nan 0.000 0.448 30 P HA 0.002 nan 4.420 nan 0.000 0.272 30 P C -0.666 176.655 177.300 0.034 0.000 1.230 30 P CA 0.251 63.375 63.100 0.039 0.000 0.788 30 P CB 0.678 32.404 31.700 0.043 0.000 0.949 31 E N 0.710 120.940 120.200 0.049 0.000 2.145 31 E HA 0.498 4.848 4.350 -0.000 0.000 0.262 31 E C 0.440 177.073 176.600 0.054 0.000 0.883 31 E CA -0.661 55.764 56.400 0.043 0.000 0.748 31 E CB 1.068 30.790 29.700 0.037 0.000 1.140 31 E HN 0.795 nan 8.360 nan 0.000 0.417 32 G N 3.771 112.591 108.800 0.034 0.000 2.632 32 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 32 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 32 G C -0.491 174.421 174.900 0.018 0.000 1.341 32 G CA -0.102 45.013 45.100 0.026 0.000 0.880 32 G HN 0.801 nan 8.290 nan 0.000 0.566 33 N N -2.531 116.169 118.700 0.001 0.000 3.020 33 N HA 0.668 5.408 4.740 -0.000 0.000 0.248 33 N C -1.015 174.474 175.510 -0.035 0.000 1.480 33 N CA 0.137 53.182 53.050 -0.008 0.000 0.874 33 N CB 1.707 40.193 38.487 -0.001 0.000 1.433 33 N HN 1.257 nan 8.380 nan 0.000 0.530 34 S N -0.930 114.757 115.700 -0.021 0.000 2.733 34 S HA 0.374 4.844 4.470 -0.000 0.000 0.294 34 S C -1.086 173.578 174.600 0.106 0.000 1.149 34 S CA -0.313 57.882 58.200 -0.008 0.000 1.034 34 S CB -0.576 62.608 63.200 -0.027 0.000 1.015 34 S HN 0.817 nan 8.310 nan 0.000 0.486 35 H N 2.850 121.901 119.070 -0.031 0.000 2.820 35 H HA -0.205 4.351 4.556 -0.000 0.000 0.295 35 H C 1.325 176.653 175.328 0.000 0.000 1.187 35 H CA 1.750 57.792 56.048 -0.010 0.000 1.144 35 H CB -1.288 28.477 29.762 0.004 0.000 1.354 35 H HN 1.420 nan 8.280 nan 0.000 0.395 36 G N -1.160 107.671 108.800 0.052 0.000 2.217 36 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 36 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 36 G C 0.366 175.293 174.900 0.045 0.000 0.990 36 G CA 0.068 45.194 45.100 0.042 0.000 0.627 36 G HN 0.513 nan 8.290 nan 0.000 0.522 37 I N 3.708 124.312 120.570 0.057 0.000 2.371 37 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 37 I C -1.679 174.455 176.117 0.029 0.000 1.028 37 I CA -2.300 59.029 61.300 0.047 0.000 1.345 37 I CB 1.211 39.244 38.000 0.055 0.000 1.407 37 I HN -0.092 nan 8.210 nan 0.000 0.501 38 P HA -0.029 nan 4.420 nan 0.000 0.262 38 P C -0.784 176.535 177.300 0.032 0.000 1.182 38 P CA -0.172 62.944 63.100 0.026 0.000 0.761 38 P CB 0.896 32.611 31.700 0.024 0.000 0.795 39 L N 5.132 126.374 121.223 0.031 0.000 2.287 39 L HA 0.299 4.639 4.340 -0.000 0.000 0.287 39 L C -0.117 176.809 176.870 0.093 0.000 1.022 39 L CA -0.702 54.161 54.840 0.038 0.000 0.814 39 L CB 0.444 42.506 42.059 0.005 0.000 1.217 39 L HN 0.236 nan 8.230 nan 0.000 0.420 40 L N 4.513 125.805 121.223 0.115 0.000 2.482 40 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 40 L C 0.853 177.813 176.870 0.150 0.000 1.228 40 L CA -0.236 54.682 54.840 0.130 0.000 0.827 40 L CB 0.070 42.229 42.059 0.167 0.000 1.099 40 L HN 0.606 nan 8.230 nan 0.000 0.494 41 R N 1.328 121.878 120.500 0.084 0.000 2.679 41 R HA -0.036 4.304 4.340 -0.000 0.000 0.268 41 R C 0.922 177.217 176.300 -0.010 0.000 1.044 41 R CA 0.085 56.203 56.100 0.028 0.000 1.105 41 R CB 0.610 30.899 30.300 -0.018 0.000 0.989 41 R HN 0.526 nan 8.270 nan 0.000 0.447 42 K N 2.645 122.938 120.400 -0.177 0.000 1.991 42 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 42 K C 0.098 176.578 176.600 -0.200 0.000 1.038 42 K CA 1.189 57.268 56.287 -0.346 0.000 0.943 42 K CB 0.140 32.102 32.500 -0.896 0.000 0.736 42 K HN 0.496 nan 8.250 nan 0.000 0.440 43 K N -0.494 119.786 120.400 -0.201 0.000 2.123 43 K HA 0.423 4.743 4.320 -0.000 0.000 0.248 43 K C -1.262 175.272 176.600 -0.111 0.000 0.969 43 K CA -0.903 55.302 56.287 -0.136 0.000 0.882 43 K CB 1.996 34.417 32.500 -0.131 0.000 1.080 43 K HN 0.180 nan 8.250 nan 0.000 0.441 44 c N 3.395 121.934 118.600 -0.102 0.000 3.038 44 c HA 0.050 4.620 4.570 -0.000 0.000 0.379 44 c C -0.006 174.012 174.090 -0.120 0.000 1.061 44 c CA -0.429 55.834 56.329 -0.111 0.000 1.314 44 c CB -0.186 42.245 42.510 -0.133 0.000 1.655 44 c HN 1.112 nan 8.230 nan 0.000 0.489 45 D N 1.839 122.190 120.400 -0.082 0.000 2.320 45 D HA 0.004 4.643 4.640 -0.000 0.000 0.228 45 D C 0.469 176.750 176.300 -0.032 0.000 0.978 45 D CA 0.452 54.421 54.000 -0.052 0.000 0.905 45 D CB -0.605 40.177 40.800 -0.029 0.000 1.051 45 D HN 0.614 nan 8.370 nan 0.000 0.471 46 D N 2.383 122.767 120.400 -0.026 0.000 2.536 46 D HA -0.030 4.610 4.640 -0.000 0.000 0.260 46 D C -1.700 174.619 176.300 0.031 0.000 1.270 46 D CA -0.915 53.086 54.000 0.003 0.000 0.934 46 D CB 1.260 42.056 40.800 -0.007 0.000 1.129 46 D HN -0.021 nan 8.370 nan 0.000 0.533 47 P HA 0.012 nan 4.420 nan 0.000 0.231 47 P C 1.075 178.504 177.300 0.215 0.000 1.158 47 P CA 0.584 63.878 63.100 0.324 0.000 0.763 47 P CB 0.302 32.174 31.700 0.287 0.000 0.805 48 G N 0.167 109.022 108.800 0.093 0.000 2.848 48 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.208 48 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.208 48 G C 0.806 175.735 174.900 0.048 0.000 1.152 48 G CA 0.283 45.416 45.100 0.056 0.000 0.789 48 G HN 0.445 nan 8.290 nan 0.000 0.531 49 K N -2.634 117.794 120.400 0.046 0.000 2.434 49 K HA 0.099 4.419 4.320 -0.000 0.000 0.170 49 K C 0.408 176.984 176.600 -0.040 0.000 1.738 49 K CA -0.233 56.063 56.287 0.015 0.000 1.027 49 K CB -0.766 31.732 32.500 -0.003 0.000 1.595 49 K HN 0.035 nan 8.250 nan 0.000 0.546 50 c N 1.549 120.077 118.600 -0.121 0.000 2.688 50 c HA 0.508 5.078 4.570 -0.000 0.000 0.297 50 c C -0.613 173.066 174.090 -0.685 0.000 1.308 50 c CA -0.409 55.698 56.329 -0.371 0.000 1.726 50 c CB -1.811 40.421 42.510 -0.465 0.000 1.982 50 c HN 0.363 nan 8.230 nan 0.000 0.604 51 F N -1.036 118.922 119.950 0.014 0.000 2.599 51 F HA 0.608 5.136 4.527 0.001 0.000 0.311 51 F C -0.273 175.540 175.800 0.021 0.000 1.076 51 F CA -0.880 57.134 58.000 0.023 0.000 0.937 51 F CB 1.118 40.116 39.000 -0.002 0.000 1.282 51 F HN -0.349 nan 8.300 nan 0.000 0.460 52 V N 3.305 123.358 119.914 0.232 0.000 2.628 52 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 52 V C -0.475 175.722 176.094 0.172 0.000 1.045 52 V CA -0.858 61.533 62.300 0.153 0.000 0.905 52 V CB 2.105 33.991 31.823 0.105 0.000 0.997 52 V HN 0.511 nan 8.190 nan 0.000 0.436 53 L N 4.483 125.797 121.223 0.151 0.000 2.275 53 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 53 L C -0.612 176.366 176.870 0.180 0.000 1.046 53 L CA -0.684 54.260 54.840 0.172 0.000 0.805 53 L CB 1.723 43.882 42.059 0.167 0.000 1.193 53 L HN 0.335 nan 8.230 nan 0.000 0.426 54 V N 3.174 123.207 119.914 0.197 0.000 2.313 54 V HA 0.404 4.524 4.120 -0.000 0.000 0.278 54 V C 0.442 176.636 176.094 0.166 0.000 1.017 54 V CA -0.526 61.907 62.300 0.223 0.000 0.823 54 V CB 1.431 33.417 31.823 0.271 0.000 1.010 54 V HN 0.842 nan 8.190 nan 0.000 0.443 55 A N 7.352 130.257 122.820 0.142 0.000 2.391 55 A HA 0.687 5.007 4.320 -0.000 0.000 0.316 55 A C -0.333 177.281 177.584 0.051 0.000 1.381 55 A CA -0.254 51.834 52.037 0.086 0.000 0.998 55 A CB -0.145 18.900 19.000 0.074 0.000 1.147 55 A HN 0.811 nan 8.150 nan 0.000 0.545 56 L N 3.138 124.381 121.223 0.033 0.000 2.275 56 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 56 L C 0.372 177.231 176.870 -0.020 0.000 1.046 56 L CA -0.263 54.585 54.840 0.014 0.000 0.805 56 L CB 1.619 43.691 42.059 0.022 0.000 1.193 56 L HN 0.770 nan 8.230 nan 0.000 0.426 57 S N 0.873 116.541 115.700 -0.053 0.000 2.541 57 S HA 0.626 5.096 4.470 -0.000 0.000 0.280 57 S C -0.756 173.790 174.600 -0.091 0.000 1.112 57 S CA -1.061 57.099 58.200 -0.066 0.000 0.925 57 S CB 2.160 65.319 63.200 -0.069 0.000 1.067 57 S HN 0.662 nan 8.310 nan 0.000 0.479 58 N N 0.780 119.437 118.700 -0.071 0.000 2.643 58 N HA 0.391 5.131 4.740 -0.000 0.000 0.305 58 N C -0.076 175.389 175.510 -0.075 0.000 1.283 58 N CA -0.631 52.374 53.050 -0.076 0.000 0.946 58 N CB -0.491 37.962 38.487 -0.057 0.000 1.149 58 N HN 0.447 nan 8.380 nan 0.000 0.600 59 D N -1.166 119.194 120.400 -0.067 0.000 2.178 59 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 59 D C 0.245 176.518 176.300 -0.046 0.000 0.980 59 D CA 1.148 55.113 54.000 -0.057 0.000 0.842 59 D CB -0.230 40.541 40.800 -0.049 0.000 0.948 59 D HN 0.458 nan 8.370 nan 0.000 0.472 60 N N -0.394 118.281 118.700 -0.041 0.000 2.276 60 N HA 0.150 4.890 4.740 -0.000 0.000 0.212 60 N C 1.099 176.590 175.510 -0.031 0.000 1.127 60 N CA 0.629 53.660 53.050 -0.033 0.000 0.834 60 N CB 1.113 39.583 38.487 -0.028 0.000 1.014 60 N HN 0.220 nan 8.380 nan 0.000 0.491 61 G N 0.753 109.530 108.800 -0.037 0.000 2.179 61 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 61 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 61 G C 0.074 174.955 174.900 -0.031 0.000 0.977 61 G CA -0.081 44.998 45.100 -0.034 0.000 0.641 61 G HN 0.429 nan 8.290 nan 0.000 0.533 62 Q N -0.410 119.370 119.800 -0.033 0.000 2.332 62 Q HA 0.577 4.917 4.340 -0.000 0.000 0.263 62 Q C -0.159 175.822 176.000 -0.033 0.000 0.979 62 Q CA -0.044 55.741 55.803 -0.030 0.000 0.885 62 Q CB 1.504 30.224 28.738 -0.030 0.000 1.218 62 Q HN 0.446 nan 8.270 nan 0.000 0.405 63 L N 1.773 122.979 121.223 -0.027 0.000 2.386 63 L HA 0.762 5.102 4.340 -0.000 0.000 0.271 63 L C -1.637 175.219 176.870 -0.024 0.000 0.993 63 L CA -0.370 54.454 54.840 -0.026 0.000 0.819 63 L CB 1.985 44.031 42.059 -0.021 0.000 1.294 63 L HN 0.633 nan 8.230 nan 0.000 0.414 64 A N 4.007 126.813 122.820 -0.025 0.000 2.357 64 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 64 A C -0.911 176.670 177.584 -0.005 0.000 1.121 64 A CA -0.504 51.522 52.037 -0.019 0.000 0.742 64 A CB 0.830 19.786 19.000 -0.074 0.000 1.181 64 A HN 0.728 nan 8.150 nan 0.000 0.454 65 E N 3.333 123.523 120.200 -0.017 0.000 2.081 65 E HA 0.417 4.767 4.350 -0.000 0.000 0.276 65 E C -0.715 175.940 176.600 0.092 0.000 0.950 65 E CA -0.538 55.883 56.400 0.035 0.000 0.776 65 E CB 0.542 30.262 29.700 0.032 0.000 1.094 65 E HN 0.561 nan 8.360 nan 0.000 0.402 66 I N 3.145 123.804 120.570 0.148 0.000 2.365 66 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 66 I C 0.328 176.591 176.117 0.243 0.000 1.004 66 I CA -0.652 60.754 61.300 0.176 0.000 1.311 66 I CB 0.901 38.963 38.000 0.103 0.000 1.401 66 I HN 0.483 nan 8.210 nan 0.000 0.491 67 A N 8.080 131.057 122.820 0.261 0.000 2.269 67 A HA 0.621 4.941 4.320 -0.000 0.000 0.302 67 A C -0.274 177.440 177.584 0.216 0.000 1.266 67 A CA -0.397 51.744 52.037 0.173 0.000 0.894 67 A CB 0.178 19.150 19.000 -0.046 0.000 1.147 67 A HN 0.525 nan 8.150 nan 0.000 0.537 68 I N 2.876 123.608 120.570 0.269 0.000 2.378 68 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 68 I C -0.017 176.319 176.117 0.365 0.000 0.992 68 I CA -0.471 60.992 61.300 0.272 0.000 1.154 68 I CB 1.572 39.674 38.000 0.171 0.000 1.315 68 I HN 0.666 nan 8.210 nan 0.000 0.448 69 D N 5.566 126.188 120.400 0.370 0.000 2.383 69 D HA 0.019 4.659 4.640 -0.000 0.000 0.252 69 D C 1.166 177.511 176.300 0.076 0.000 1.166 69 D CA -0.081 54.037 54.000 0.197 0.000 0.879 69 D CB 1.891 42.838 40.800 0.245 0.000 1.164 69 D HN 0.417 nan 8.370 nan 0.000 0.462 70 V N 1.903 121.783 119.914 -0.056 0.000 3.380 70 V HA -0.070 4.050 4.120 -0.000 0.000 0.268 70 V C 1.723 177.835 176.094 0.031 0.000 1.168 70 V CA 1.691 63.986 62.300 -0.009 0.000 1.156 70 V CB -0.901 30.893 31.823 -0.050 0.000 0.785 70 V HN 0.686 nan 8.190 nan 0.000 0.487 71 T N -2.069 112.507 114.554 0.036 0.000 3.037 71 T HA 0.094 4.444 4.350 -0.000 0.000 0.252 71 T C 1.599 176.422 174.700 0.204 0.000 1.073 71 T CA 1.030 63.181 62.100 0.084 0.000 1.091 71 T CB 0.025 68.909 68.868 0.027 0.000 0.935 71 T HN 0.780 nan 8.240 nan 0.000 0.488 72 S N -0.052 115.798 115.700 0.249 0.000 2.687 72 S HA 0.318 4.788 4.470 -0.000 0.000 0.247 72 S C 0.923 175.713 174.600 0.318 0.000 1.050 72 S CA 0.413 58.862 58.200 0.417 0.000 1.063 72 S CB 0.276 63.676 63.200 0.335 0.000 1.039 72 S HN 0.629 nan 8.310 nan 0.000 0.580 73 V N -0.366 119.676 119.914 0.213 0.000 2.666 73 V HA -0.245 3.875 4.120 -0.000 0.000 0.147 73 V C 0.181 176.380 176.094 0.175 0.000 0.450 73 V CA 1.656 64.029 62.300 0.122 0.000 1.232 73 V CB -2.992 28.819 31.823 -0.020 0.000 1.437 73 V HN 0.737 nan 8.190 nan 0.000 1.056 74 Y N -0.506 119.859 120.300 0.108 0.000 2.335 74 Y HA 0.580 5.130 4.550 0.001 0.000 0.323 74 Y C 0.540 176.562 175.900 0.203 0.000 1.224 74 Y CA -0.399 57.779 58.100 0.130 0.000 1.241 74 Y CB 1.496 40.032 38.460 0.126 0.000 1.235 74 Y HN 0.006 nan 8.280 nan 0.000 0.492 75 V N 5.971 125.905 119.914 0.034 0.000 2.521 75 V HA 0.015 4.135 4.120 -0.000 0.000 0.286 75 V C 0.739 177.067 176.094 0.390 0.000 1.034 75 V CA 0.482 62.874 62.300 0.152 0.000 1.045 75 V CB 0.477 32.317 31.823 0.029 0.000 0.974 75 V HN 0.812 nan 8.190 nan 0.000 0.480 76 V N 1.901 122.000 119.914 0.308 0.000 3.379 76 V HA 0.751 4.871 4.120 -0.000 0.000 0.249 76 V C 0.763 176.944 176.094 0.145 0.000 1.184 76 V CA 0.988 63.504 62.300 0.360 0.000 1.106 76 V CB 0.035 32.070 31.823 0.354 0.000 0.826 76 V HN 1.041 nan 8.190 nan 0.000 0.465 77 G N -0.305 108.462 108.800 -0.055 0.000 2.342 77 G HA2 0.574 4.534 3.960 -0.000 0.000 0.297 77 G HA3 0.574 4.534 3.960 -0.000 0.000 0.297 77 G C -1.746 173.076 174.900 -0.130 0.000 1.313 77 G CA -0.133 44.749 45.100 -0.364 0.000 0.830 77 G HN 1.036 nan 8.290 nan 0.000 0.506 78 Y N -2.167 117.847 120.300 -0.475 0.000 2.656 78 Y HA 0.830 5.378 4.550 -0.003 0.000 0.334 78 Y C -1.025 174.358 175.900 -0.862 0.000 1.179 78 Y CA -1.322 56.497 58.100 -0.468 0.000 1.050 78 Y CB 1.575 39.846 38.460 -0.315 0.000 1.308 78 Y HN 0.703 nan 8.280 nan 0.000 0.456 79 Q N 2.108 121.317 119.800 -0.985 0.000 2.340 79 Q HA 0.753 5.093 4.340 -0.000 0.000 0.268 79 Q C -1.838 173.972 176.000 -0.317 0.000 1.031 79 Q CA -1.173 54.081 55.803 -0.916 0.000 0.804 79 Q CB 2.587 30.547 28.738 -1.296 0.000 1.286 79 Q HN 0.915 nan 8.270 nan 0.000 0.448 80 V N 1.316 121.124 119.914 -0.177 0.000 2.577 80 V HA 0.636 4.756 4.120 -0.000 0.000 0.303 80 V C -0.003 176.063 176.094 -0.047 0.000 1.042 80 V CA -0.767 61.514 62.300 -0.032 0.000 0.872 80 V CB 1.515 33.392 31.823 0.092 0.000 0.998 80 V HN 1.074 nan 8.190 nan 0.000 0.423 81 R N 2.883 123.358 120.500 -0.041 0.000 3.910 81 R HA -0.306 4.034 4.340 -0.000 0.000 0.415 81 R C 1.018 177.284 176.300 -0.056 0.000 0.241 81 R CA 2.085 58.166 56.100 -0.032 0.000 1.327 81 R CB -0.918 29.379 30.300 -0.005 0.000 1.012 81 R HN 1.160 nan 8.270 nan 0.000 0.557 82 N N 1.529 120.202 118.700 -0.046 0.000 2.276 82 N HA 0.143 4.882 4.740 -0.000 0.000 0.212 82 N C -0.185 175.267 175.510 -0.096 0.000 1.127 82 N CA -0.217 52.798 53.050 -0.059 0.000 0.834 82 N CB 0.380 38.846 38.487 -0.035 0.000 1.014 82 N HN 0.183 nan 8.380 nan 0.000 0.491 83 R N 0.022 120.443 120.500 -0.133 0.000 2.888 83 R HA 0.528 4.868 4.340 -0.000 0.000 0.266 83 R C -0.996 175.064 176.300 -0.400 0.000 1.020 83 R CA -0.842 55.115 56.100 -0.240 0.000 0.963 83 R CB 1.940 32.126 30.300 -0.191 0.000 1.197 83 R HN 0.258 nan 8.270 nan 0.000 0.481 84 S N 0.098 115.427 115.700 -0.619 0.000 2.564 84 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 84 S C -1.531 172.438 174.600 -1.052 0.000 1.124 84 S CA -0.894 56.839 58.200 -0.777 0.000 0.869 84 S CB 1.201 64.094 63.200 -0.512 0.000 1.105 84 S HN 0.469 nan 8.310 nan 0.000 0.472 85 Y N 0.222 119.919 120.300 -1.005 0.000 2.442 85 Y HA 0.725 5.275 4.550 -0.000 0.000 0.344 85 Y C -0.975 174.415 175.900 -0.850 0.000 0.976 85 Y CA -1.120 56.525 58.100 -0.759 0.000 1.040 85 Y CB 1.582 39.521 38.460 -0.868 0.000 1.228 85 Y HN 0.732 nan 8.280 nan 0.000 0.451 86 F N 1.871 121.756 119.950 -0.108 0.000 2.551 86 F HA 0.505 5.033 4.527 0.001 0.000 0.316 86 F C -0.290 175.471 175.800 -0.064 0.000 1.089 86 F CA -1.171 56.800 58.000 -0.048 0.000 0.915 86 F CB 1.253 40.353 39.000 0.166 0.000 1.186 86 F HN 0.344 nan 8.300 nan 0.000 0.456 87 F N 1.871 121.894 119.950 0.121 0.000 2.545 87 F HA 0.020 4.548 4.527 0.000 0.000 0.348 87 F C 1.758 177.555 175.800 -0.004 0.000 1.163 87 F CA -0.252 57.731 58.000 -0.028 0.000 1.331 87 F CB 0.731 39.765 39.000 0.056 0.000 1.138 87 F HN 0.520 nan 8.300 nan 0.000 0.602 88 K N 1.694 122.183 120.400 0.148 0.000 2.074 88 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 88 K C 1.184 177.829 176.600 0.075 0.000 1.048 88 K CA 2.025 58.353 56.287 0.068 0.000 0.926 88 K CB -0.331 32.200 32.500 0.052 0.000 0.713 88 K HN 0.636 nan 8.250 nan 0.000 0.444 89 D N -0.604 119.858 120.400 0.103 0.000 2.319 89 D HA 0.074 4.714 4.640 -0.000 0.000 0.230 89 D C -0.272 176.109 176.300 0.134 0.000 1.094 89 D CA -0.007 54.043 54.000 0.083 0.000 0.856 89 D CB -0.430 40.396 40.800 0.043 0.000 0.915 89 D HN 0.174 nan 8.370 nan 0.000 0.517 90 A N 2.353 125.293 122.820 0.199 0.000 2.492 90 A HA 0.367 4.687 4.320 -0.000 0.000 0.254 90 A C -1.925 175.745 177.584 0.142 0.000 1.091 90 A CA -1.070 51.112 52.037 0.243 0.000 0.768 90 A CB -0.088 19.127 19.000 0.358 0.000 1.028 90 A HN 0.105 nan 8.150 nan 0.000 0.498 91 P HA -0.012 nan 4.420 nan 0.000 0.264 91 P C -0.208 177.134 177.300 0.069 0.000 1.183 91 P CA -0.052 63.115 63.100 0.111 0.000 0.763 91 P CB 0.643 32.439 31.700 0.160 0.000 0.807 92 D N 2.662 123.078 120.400 0.026 0.000 2.228 92 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 92 D C 1.864 178.177 176.300 0.022 0.000 0.988 92 D CA 1.721 55.725 54.000 0.006 0.000 0.864 92 D CB -0.353 40.441 40.800 -0.011 0.000 0.928 92 D HN 0.474 nan 8.370 nan 0.000 0.469 93 A N 0.897 123.745 122.820 0.046 0.000 1.968 93 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 93 A C 2.324 179.927 177.584 0.031 0.000 1.169 93 A CA 1.660 53.728 52.037 0.053 0.000 0.638 93 A CB -0.342 18.715 19.000 0.096 0.000 0.812 93 A HN 0.243 nan 8.150 nan 0.000 0.446 94 A N -1.429 121.415 122.820 0.041 0.000 1.872 94 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 94 A C 2.111 179.459 177.584 -0.392 0.000 1.187 94 A CA 1.468 53.402 52.037 -0.171 0.000 0.614 94 A CB -0.859 18.081 19.000 -0.100 0.000 0.826 94 A HN 0.624 nan 8.150 nan 0.000 0.442 95 Y N 0.635 120.568 120.300 -0.612 0.000 2.165 95 Y HA -0.233 4.316 4.550 -0.001 0.000 0.286 95 Y C 2.297 177.795 175.900 -0.670 0.000 1.155 95 Y CA 2.461 59.901 58.100 -1.101 0.000 1.164 95 Y CB -0.151 37.897 38.460 -0.686 0.000 0.978 95 Y HN 0.376 nan 8.280 nan 0.000 0.513 96 E N -1.005 119.018 120.200 -0.294 0.000 2.122 96 E HA 0.034 4.384 4.350 -0.000 0.000 0.190 96 E C 2.320 178.796 176.600 -0.206 0.000 0.977 96 E CA 1.122 57.388 56.400 -0.225 0.000 0.820 96 E CB -0.600 29.058 29.700 -0.071 0.000 0.770 96 E HN 0.495 nan 8.360 nan 0.000 0.462 97 G N -0.427 108.269 108.800 -0.173 0.000 2.551 97 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 97 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 97 G C 0.404 175.189 174.900 -0.191 0.000 1.137 97 G CA -0.027 44.995 45.100 -0.130 0.000 0.798 97 G HN 0.062 nan 8.290 nan 0.000 0.536 98 L N -0.352 120.691 121.223 -0.300 0.000 2.360 98 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 98 L C 0.052 176.765 176.870 -0.262 0.000 1.057 98 L CA -1.028 53.534 54.840 -0.463 0.000 0.803 98 L CB 0.827 42.440 42.059 -0.745 0.000 1.207 98 L HN 0.273 nan 8.230 nan 0.000 0.445 99 F N 0.629 120.567 119.950 -0.020 0.000 2.829 99 F HA -0.299 4.230 4.527 0.004 0.000 0.237 99 F C 1.386 177.145 175.800 -0.068 0.000 1.017 99 F CA 0.213 58.186 58.000 -0.044 0.000 0.882 99 F CB -1.180 37.779 39.000 -0.068 0.000 0.795 99 F HN 0.595 nan 8.300 nan 0.000 0.848 100 K N 0.142 120.566 120.400 0.041 0.000 2.063 100 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 100 K C 0.779 177.373 176.600 -0.010 0.000 1.048 100 K CA 1.430 57.706 56.287 -0.017 0.000 0.928 100 K CB -0.114 32.366 32.500 -0.034 0.000 0.713 100 K HN 0.319 nan 8.250 nan 0.000 0.442 101 N N 1.852 120.560 118.700 0.013 0.000 3.298 101 N HA 0.034 4.774 4.740 -0.000 0.000 0.292 101 N C -0.789 174.714 175.510 -0.012 0.000 1.271 101 N CA 0.244 53.292 53.050 -0.003 0.000 1.184 101 N CB 0.734 39.222 38.487 0.001 0.000 1.452 101 N HN 0.240 nan 8.380 nan 0.000 0.534 102 T N -3.178 111.358 114.554 -0.030 0.000 2.821 102 T HA 0.510 4.859 4.350 -0.000 0.000 0.306 102 T C -0.305 174.343 174.700 -0.086 0.000 1.313 102 T CA -0.789 61.271 62.100 -0.066 0.000 1.012 102 T CB 0.925 69.736 68.868 -0.094 0.000 1.298 102 T HN 0.030 nan 8.240 nan 0.000 0.502 103 I N 1.998 122.501 120.570 -0.112 0.000 2.308 103 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 103 I C 0.607 176.614 176.117 -0.184 0.000 1.078 103 I CA -0.550 60.684 61.300 -0.111 0.000 1.292 103 I CB 0.477 38.425 38.000 -0.087 0.000 1.423 103 I HN 0.425 nan 8.210 nan 0.000 0.493 104 K N 4.728 125.042 120.400 -0.144 0.000 2.218 104 K HA 0.499 4.819 4.320 -0.000 0.000 0.276 104 K C -0.361 176.207 176.600 -0.053 0.000 1.022 104 K CA -0.289 55.912 56.287 -0.143 0.000 0.946 104 K CB 1.260 33.621 32.500 -0.232 0.000 1.000 104 K HN 0.441 nan 8.250 nan 0.000 0.468 105 T N 2.147 116.668 114.554 -0.056 0.000 2.928 105 T HA 0.229 4.579 4.350 -0.000 0.000 0.296 105 T C -0.909 173.930 174.700 0.232 0.000 1.000 105 T CA -0.711 61.413 62.100 0.041 0.000 0.989 105 T CB 1.311 70.084 68.868 -0.159 0.000 1.005 105 T HN 0.445 nan 8.240 nan 0.000 0.442 106 R N 3.801 124.439 120.500 0.230 0.000 2.198 106 R HA 0.479 4.819 4.340 -0.000 0.000 0.339 106 R C -0.221 176.132 176.300 0.088 0.000 1.020 106 R CA -0.593 55.593 56.100 0.143 0.000 0.864 106 R CB 0.247 30.468 30.300 -0.132 0.000 1.105 106 R HN 0.590 nan 8.270 nan 0.000 0.463 107 L N 4.169 125.393 121.223 0.002 0.000 2.483 107 L HA 0.010 4.350 4.340 -0.000 0.000 0.275 107 L C 1.490 178.311 176.870 -0.082 0.000 1.220 107 L CA 0.077 54.825 54.840 -0.154 0.000 0.833 107 L CB 0.514 42.174 42.059 -0.665 0.000 1.102 107 L HN 0.831 nan 8.230 nan 0.000 0.490 108 H N 0.274 119.395 119.070 0.084 0.000 2.555 108 H HA 0.086 4.641 4.556 -0.001 0.000 0.269 108 H C -0.126 175.338 175.328 0.228 0.000 0.988 108 H CA -0.186 55.966 56.048 0.173 0.000 1.178 108 H CB -0.349 29.561 29.762 0.247 0.000 1.373 108 H HN 0.369 nan 8.280 nan 0.000 0.588 109 F N -0.772 119.085 119.950 -0.156 0.000 2.538 109 F HA 0.806 5.332 4.527 -0.002 0.000 0.325 109 F C 0.618 176.448 175.800 0.050 0.000 1.066 109 F CA -1.358 56.608 58.000 -0.057 0.000 0.946 109 F CB 1.128 40.031 39.000 -0.161 0.000 1.199 109 F HN 0.044 nan 8.300 nan 0.000 0.473 110 G N -0.253 108.612 108.800 0.107 0.000 2.543 110 G HA2 0.428 4.388 3.960 -0.000 0.000 0.290 110 G HA3 0.428 4.388 3.960 -0.000 0.000 0.290 110 G C 0.472 175.026 174.900 -0.576 0.000 1.310 110 G CA -0.663 44.364 45.100 -0.122 0.000 1.025 110 G HN 1.128 nan 8.290 nan 0.000 0.502 111 G N -0.778 107.364 108.800 -1.096 0.000 3.088 111 G HA2 0.297 4.257 3.960 -0.000 0.000 0.217 111 G HA3 0.297 4.257 3.960 -0.000 0.000 0.217 111 G C 1.013 175.637 174.900 -0.461 0.000 1.159 111 G CA 0.846 45.056 45.100 -1.485 0.000 0.760 111 G HN 0.937 nan 8.290 nan 0.000 0.550 112 S N -0.664 114.827 115.700 -0.348 0.000 2.589 112 S HA 0.157 4.627 4.470 -0.000 0.000 0.265 112 S C 1.033 175.504 174.600 -0.216 0.000 1.342 112 S CA -0.359 57.659 58.200 -0.303 0.000 1.005 112 S CB 0.630 63.722 63.200 -0.179 0.000 0.909 112 S HN 0.168 nan 8.310 nan 0.000 0.555 113 Y N 1.803 122.110 120.300 0.013 0.000 2.181 113 Y HA 0.060 4.609 4.550 -0.001 0.000 0.288 113 Y C -0.373 175.503 175.900 -0.040 0.000 1.146 113 Y CA 0.911 59.017 58.100 0.011 0.000 1.164 113 Y CB -2.084 36.401 38.460 0.041 0.000 0.982 113 Y HN 0.592 nan 8.280 nan 0.000 0.515 114 P HA -0.076 nan 4.420 nan 0.000 0.219 114 P C 1.526 178.820 177.300 -0.009 0.000 1.150 114 P CA 1.619 64.743 63.100 0.040 0.000 0.814 114 P CB 0.113 31.841 31.700 0.047 0.000 0.787 115 S N 0.205 115.895 115.700 -0.016 0.000 2.368 115 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 115 S C 2.000 176.575 174.600 -0.042 0.000 1.029 115 S CA 0.994 59.190 58.200 -0.007 0.000 0.988 115 S CB -0.992 62.203 63.200 -0.008 0.000 0.838 115 S HN 0.138 nan 8.310 nan 0.000 0.462 116 L N 1.192 122.381 121.223 -0.058 0.000 2.141 116 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 116 L C 2.381 179.106 176.870 -0.243 0.000 1.094 116 L CA 1.045 55.819 54.840 -0.109 0.000 0.763 116 L CB -0.522 41.538 42.059 0.002 0.000 0.908 116 L HN 0.330 nan 8.230 nan 0.000 0.437 117 E N 0.166 120.193 120.200 -0.287 0.000 2.204 117 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 117 E C 2.228 178.596 176.600 -0.386 0.000 0.989 117 E CA 0.823 56.848 56.400 -0.626 0.000 0.824 117 E CB -0.205 29.150 29.700 -0.576 0.000 0.756 117 E HN 0.548 nan 8.360 nan 0.000 0.477 118 G N 1.154 109.840 108.800 -0.189 0.000 2.470 118 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.220 118 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.220 118 G C 1.285 176.115 174.900 -0.116 0.000 1.121 118 G CA 0.409 45.456 45.100 -0.088 0.000 0.766 118 G HN 0.063 nan 8.290 nan 0.000 0.553 119 E N 0.233 120.290 120.200 -0.238 0.000 2.437 119 E HA 0.162 4.512 4.350 -0.000 0.000 0.195 119 E C 0.507 176.993 176.600 -0.190 0.000 1.029 119 E CA -0.197 56.039 56.400 -0.272 0.000 0.948 119 E CB 0.078 29.414 29.700 -0.607 0.000 1.082 119 E HN 0.448 nan 8.360 nan 0.000 0.456 120 K N -0.910 119.388 120.400 -0.171 0.000 3.281 120 K HA -0.189 4.131 4.320 -0.000 0.000 0.295 120 K C -0.008 176.532 176.600 -0.101 0.000 1.233 120 K CA 0.789 57.043 56.287 -0.055 0.000 0.866 120 K CB -1.771 30.771 32.500 0.071 0.000 1.265 120 K HN 0.153 nan 8.250 nan 0.000 0.482 121 A N 1.249 123.892 122.820 -0.295 0.000 2.341 121 A HA 0.573 4.893 4.320 -0.000 0.000 0.326 121 A C -0.782 176.635 177.584 -0.279 0.000 1.402 121 A CA -0.417 51.523 52.037 -0.162 0.000 0.957 121 A CB 0.038 18.980 19.000 -0.097 0.000 1.151 121 A HN 0.244 nan 8.150 nan 0.000 0.533 122 Y N 1.053 121.363 120.300 0.017 0.000 2.360 122 Y HA 0.381 4.930 4.550 -0.001 0.000 0.337 122 Y C 1.487 177.383 175.900 -0.007 0.000 1.039 122 Y CA -0.747 57.359 58.100 0.010 0.000 1.109 122 Y CB 1.757 40.215 38.460 -0.002 0.000 1.201 122 Y HN 0.749 nan 8.280 nan 0.000 0.458 123 R N 1.008 121.564 120.500 0.092 0.000 2.081 123 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 123 R C 1.228 177.541 176.300 0.021 0.000 1.131 123 R CA 1.951 58.051 56.100 -0.000 0.000 0.960 123 R CB 0.007 30.222 30.300 -0.142 0.000 0.856 123 R HN 0.837 nan 8.270 nan 0.000 0.436 124 E N -0.508 119.719 120.200 0.045 0.000 2.204 124 E HA -0.123 4.226 4.350 -0.000 0.000 0.195 124 E C 1.229 177.839 176.600 0.018 0.000 0.990 124 E CA 1.570 57.981 56.400 0.018 0.000 0.821 124 E CB 0.085 29.788 29.700 0.005 0.000 0.750 124 E HN 0.410 nan 8.360 nan 0.000 0.477 125 T N -2.348 112.235 114.554 0.050 0.000 3.174 125 T HA 0.152 4.502 4.350 -0.000 0.000 0.269 125 T C 0.284 175.009 174.700 0.041 0.000 1.017 125 T CA -0.483 61.638 62.100 0.034 0.000 0.899 125 T CB 0.549 69.433 68.868 0.027 0.000 1.077 125 T HN -0.219 nan 8.240 nan 0.000 0.552 126 T N 3.203 117.780 114.554 0.040 0.000 2.788 126 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 126 T C -0.705 173.999 174.700 0.005 0.000 1.009 126 T CA -0.618 61.498 62.100 0.028 0.000 0.949 126 T CB 1.052 69.943 68.868 0.039 0.000 0.946 126 T HN 0.209 nan 8.240 nan 0.000 0.453 127 D N 2.767 123.163 120.400 -0.007 0.000 2.423 127 D HA 0.301 4.941 4.640 -0.000 0.000 0.238 127 D C 0.033 176.314 176.300 -0.031 0.000 1.142 127 D CA 0.202 54.188 54.000 -0.024 0.000 0.884 127 D CB 0.722 41.502 40.800 -0.033 0.000 1.199 127 D HN 0.357 nan 8.370 nan 0.000 0.438 128 L N 0.618 121.815 121.223 -0.044 0.000 2.354 128 L HA 0.808 5.148 4.340 -0.000 0.000 0.264 128 L C 0.688 177.497 176.870 -0.101 0.000 1.008 128 L CA -0.697 54.110 54.840 -0.056 0.000 0.819 128 L CB 2.236 44.275 42.059 -0.033 0.000 1.339 128 L HN 0.588 nan 8.230 nan 0.000 0.420 129 G N 0.429 109.137 108.800 -0.154 0.000 2.369 129 G HA2 0.075 4.035 3.960 -0.000 0.000 0.307 129 G HA3 0.075 4.035 3.960 -0.000 0.000 0.307 129 G C -0.365 174.311 174.900 -0.375 0.000 1.327 129 G CA -0.347 44.592 45.100 -0.269 0.000 0.963 129 G HN 0.450 nan 8.290 nan 0.000 0.590 130 I N 0.117 120.294 120.570 -0.655 0.000 2.315 130 I HA 0.049 4.219 4.170 -0.000 0.000 0.248 130 I C 2.332 178.278 176.117 -0.286 0.000 1.117 130 I CA 2.561 63.493 61.300 -0.614 0.000 1.404 130 I CB -0.175 37.236 38.000 -0.981 0.000 1.071 130 I HN 0.697 nan 8.210 nan 0.000 0.419 131 E N 1.026 121.084 120.200 -0.237 0.000 2.047 131 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 131 E C -0.639 175.895 176.600 -0.110 0.000 0.987 131 E CA 1.592 57.907 56.400 -0.143 0.000 0.799 131 E CB -1.282 28.348 29.700 -0.117 0.000 0.752 131 E HN 0.343 nan 8.360 nan 0.000 0.449 132 P HA -0.136 nan 4.420 nan 0.000 0.220 132 P C 1.504 178.762 177.300 -0.070 0.000 1.148 132 P CA 0.818 63.870 63.100 -0.080 0.000 0.803 132 P CB 0.010 31.666 31.700 -0.074 0.000 0.782 133 L N 0.045 121.220 121.223 -0.080 0.000 2.072 133 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 133 L C 2.584 179.431 176.870 -0.038 0.000 1.079 133 L CA 1.659 56.473 54.840 -0.043 0.000 0.752 133 L CB -0.943 41.109 42.059 -0.011 0.000 0.906 133 L HN -0.241 nan 8.230 nan 0.000 0.436 134 R N -0.468 120.000 120.500 -0.054 0.000 2.073 134 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 134 R C 2.290 178.559 176.300 -0.052 0.000 1.134 134 R CA 1.991 58.060 56.100 -0.052 0.000 0.952 134 R CB -0.532 29.730 30.300 -0.063 0.000 0.850 134 R HN 0.395 nan 8.270 nan 0.000 0.433 135 I N -0.067 120.471 120.570 -0.054 0.000 2.286 135 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 135 I C 2.539 178.625 176.117 -0.052 0.000 1.115 135 I CA 1.387 62.658 61.300 -0.049 0.000 1.392 135 I CB -0.620 37.353 38.000 -0.046 0.000 1.065 135 I HN 0.324 nan 8.210 nan 0.000 0.418 136 G N 1.231 109.997 108.800 -0.057 0.000 2.418 136 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 136 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 136 G C 1.694 176.538 174.900 -0.094 0.000 1.158 136 G CA 0.598 45.655 45.100 -0.073 0.000 0.771 136 G HN 0.313 nan 8.290 nan 0.000 0.545 137 I N 0.351 120.874 120.570 -0.079 0.000 2.226 137 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 137 I C 2.698 178.772 176.117 -0.072 0.000 1.100 137 I CA 1.344 62.595 61.300 -0.082 0.000 1.374 137 I CB -0.185 37.782 38.000 -0.056 0.000 1.057 137 I HN 0.149 nan 8.210 nan 0.000 0.413 138 K N 1.580 121.945 120.400 -0.057 0.000 2.009 138 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 138 K C 2.125 178.699 176.600 -0.044 0.000 1.049 138 K CA 1.633 57.894 56.287 -0.044 0.000 0.929 138 K CB 0.012 32.489 32.500 -0.038 0.000 0.714 138 K HN 0.201 nan 8.250 nan 0.000 0.440 139 K N 0.513 120.882 120.400 -0.052 0.000 2.147 139 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 139 K C 2.150 178.710 176.600 -0.067 0.000 1.049 139 K CA 1.102 57.359 56.287 -0.049 0.000 0.936 139 K CB -0.064 32.407 32.500 -0.049 0.000 0.722 139 K HN 0.187 nan 8.250 nan 0.000 0.446 140 L N 0.578 121.735 121.223 -0.110 0.000 2.093 140 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 140 L C 2.169 179.014 176.870 -0.042 0.000 1.085 140 L CA 1.351 56.104 54.840 -0.145 0.000 0.755 140 L CB -0.360 41.522 42.059 -0.295 0.000 0.904 140 L HN 0.237 nan 8.230 nan 0.000 0.435 141 D N -0.068 120.312 120.400 -0.032 0.000 2.123 141 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 141 D C 2.013 178.319 176.300 0.009 0.000 0.976 141 D CA 0.983 54.982 54.000 -0.001 0.000 0.831 141 D CB 0.202 40.995 40.800 -0.012 0.000 0.974 141 D HN 0.245 nan 8.370 nan 0.000 0.469 142 E N -0.302 119.897 120.200 -0.001 0.000 2.150 142 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 142 E C 1.061 177.679 176.600 0.030 0.000 0.985 142 E CA 0.511 56.919 56.400 0.012 0.000 0.814 142 E CB -0.013 29.690 29.700 0.004 0.000 0.752 142 E HN 0.341 nan 8.360 nan 0.000 0.466 143 N N 0.444 119.156 118.700 0.019 0.000 2.313 143 N HA 0.066 4.806 4.740 -0.000 0.000 0.207 143 N C -0.320 175.220 175.510 0.050 0.000 1.141 143 N CA 0.023 53.098 53.050 0.042 0.000 0.830 143 N CB 0.766 39.256 38.487 0.006 0.000 1.008 143 N HN -0.024 nan 8.380 nan 0.000 0.481 144 A N 1.568 124.438 122.820 0.084 0.000 3.077 144 A HA 0.323 4.643 4.320 -0.000 0.000 0.255 144 A C 0.539 178.239 177.584 0.192 0.000 1.728 144 A CA -0.248 51.896 52.037 0.179 0.000 1.383 144 A CB -1.052 18.022 19.000 0.123 0.000 1.097 144 A HN 0.385 nan 8.150 nan 0.000 0.634 145 I N -4.526 116.198 120.570 0.257 0.000 3.195 145 I HA 0.448 4.618 4.170 -0.000 0.000 0.313 145 I C -0.175 176.123 176.117 0.302 0.000 1.237 145 I CA -1.037 60.390 61.300 0.211 0.000 0.963 145 I CB 1.180 39.262 38.000 0.136 0.000 1.278 145 I HN 0.005 nan 8.210 nan 0.000 0.460 146 D N 0.995 121.508 120.400 0.188 0.000 2.117 146 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 146 D C 0.658 176.983 176.300 0.042 0.000 0.982 146 D CA 1.893 55.989 54.000 0.160 0.000 0.828 146 D CB 0.022 40.869 40.800 0.079 0.000 0.967 146 D HN 0.658 nan 8.370 nan 0.000 0.464 147 N N 0.448 119.150 118.700 0.003 0.000 3.250 147 N HA 0.011 4.751 4.740 -0.000 0.000 0.307 147 N C -0.651 174.814 175.510 -0.076 0.000 1.355 147 N CA -0.453 52.533 53.050 -0.105 0.000 1.192 147 N CB -0.084 38.375 38.487 -0.046 0.000 1.478 147 N HN 0.050 nan 8.380 nan 0.000 0.543 148 Y N -0.407 119.949 120.300 0.093 0.000 2.457 148 Y HA 0.233 4.781 4.550 -0.003 0.000 0.341 148 Y C -0.174 175.768 175.900 0.071 0.000 1.240 148 Y CA -0.785 57.351 58.100 0.061 0.000 1.437 148 Y CB 0.401 38.877 38.460 0.027 0.000 1.328 148 Y HN -0.103 nan 8.280 nan 0.000 0.588 149 K N 5.105 125.660 120.400 0.257 0.000 2.268 149 K HA 0.178 4.498 4.320 -0.000 0.000 0.276 149 K C -2.035 174.734 176.600 0.281 0.000 1.080 149 K CA -1.766 54.637 56.287 0.193 0.000 0.910 149 K CB 1.243 33.804 32.500 0.101 0.000 1.163 149 K HN 0.524 nan 8.250 nan 0.000 0.465 150 P HA -0.242 nan 4.420 nan 0.000 0.218 150 P C 1.234 178.582 177.300 0.080 0.000 1.148 150 P CA 1.482 64.807 63.100 0.376 0.000 0.822 150 P CB 0.055 32.073 31.700 0.531 0.000 0.784 151 T N -2.322 112.258 114.554 0.042 0.000 2.821 151 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 151 T C 1.825 176.518 174.700 -0.012 0.000 1.046 151 T CA 1.014 63.095 62.100 -0.032 0.000 1.139 151 T CB -0.826 68.039 68.868 -0.004 0.000 0.871 151 T HN 0.214 nan 8.240 nan 0.000 0.454 152 E N 0.669 120.885 120.200 0.026 0.000 2.152 152 E HA 0.077 4.427 4.350 -0.000 0.000 0.192 152 E C 2.174 178.772 176.600 -0.003 0.000 0.983 152 E CA 0.800 57.207 56.400 0.011 0.000 0.818 152 E CB -0.204 29.507 29.700 0.019 0.000 0.758 152 E HN 0.551 nan 8.360 nan 0.000 0.467 153 I N 1.076 121.663 120.570 0.029 0.000 2.202 153 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 153 I C 2.573 178.730 176.117 0.066 0.000 1.091 153 I CA 0.783 62.091 61.300 0.013 0.000 1.368 153 I CB -0.290 37.750 38.000 0.066 0.000 1.058 153 I HN 0.064 nan 8.210 nan 0.000 0.410 154 A N -0.037 122.836 122.820 0.089 0.000 1.883 154 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 154 A C 2.505 180.108 177.584 0.032 0.000 1.186 154 A CA 2.389 54.459 52.037 0.055 0.000 0.624 154 A CB -0.937 17.905 19.000 -0.263 0.000 0.822 154 A HN 0.401 nan 8.150 nan 0.000 0.444 155 S N -0.545 115.149 115.700 -0.010 0.000 2.356 155 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 155 S C 2.257 176.854 174.600 -0.005 0.000 1.032 155 S CA 1.991 60.190 58.200 -0.003 0.000 1.005 155 S CB -0.431 62.764 63.200 -0.007 0.000 0.867 155 S HN 0.578 nan 8.310 nan 0.000 0.449 156 S N 1.398 117.078 115.700 -0.033 0.000 2.368 156 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 156 S C 1.790 176.343 174.600 -0.079 0.000 1.030 156 S CA 1.199 59.356 58.200 -0.072 0.000 0.999 156 S CB -0.433 62.691 63.200 -0.127 0.000 0.844 156 S HN 0.465 nan 8.310 nan 0.000 0.459 157 L N 0.755 121.941 121.223 -0.062 0.000 2.141 157 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 157 L C 2.315 179.218 176.870 0.055 0.000 1.094 157 L CA 0.529 55.350 54.840 -0.031 0.000 0.763 157 L CB -0.436 41.665 42.059 0.070 0.000 0.908 157 L HN 0.287 nan 8.230 nan 0.000 0.437 158 L N -0.471 120.804 121.223 0.087 0.000 2.083 158 L HA -0.145 4.194 4.340 -0.000 0.000 0.209 158 L C 2.330 179.253 176.870 0.087 0.000 1.083 158 L CA 1.626 56.540 54.840 0.124 0.000 0.752 158 L CB -0.377 41.752 42.059 0.118 0.000 0.899 158 L HN -0.080 nan 8.230 nan 0.000 0.433 159 V N -1.378 118.559 119.914 0.039 0.000 2.307 159 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 159 V C 2.502 178.612 176.094 0.028 0.000 1.045 159 V CA 1.597 63.911 62.300 0.023 0.000 1.024 159 V CB -0.467 31.352 31.823 -0.008 0.000 0.651 159 V HN 0.316 nan 8.190 nan 0.000 0.449 160 V N -0.126 119.790 119.914 0.004 0.000 2.295 160 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 160 V C 2.207 178.311 176.094 0.017 0.000 1.049 160 V CA 2.215 64.518 62.300 0.005 0.000 1.024 160 V CB -0.498 31.294 31.823 -0.053 0.000 0.648 160 V HN 0.438 nan 8.190 nan 0.000 0.447 161 I N -0.435 120.132 120.570 -0.005 0.000 2.208 161 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 161 I C 2.647 178.788 176.117 0.041 0.000 1.097 161 I CA 1.743 63.004 61.300 -0.064 0.000 1.363 161 I CB -0.290 37.636 38.000 -0.124 0.000 1.051 161 I HN 0.398 nan 8.210 nan 0.000 0.413 162 Q N -0.311 119.553 119.800 0.106 0.000 2.163 162 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 162 Q C 2.232 178.311 176.000 0.131 0.000 0.954 162 Q CA 1.078 56.959 55.803 0.131 0.000 0.851 162 Q CB 0.055 28.861 28.738 0.113 0.000 0.928 162 Q HN 0.515 nan 8.270 nan 0.000 0.459 163 M N -0.533 119.146 119.600 0.131 0.000 2.492 163 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 163 M C 1.464 177.931 176.300 0.278 0.000 1.090 163 M CA 0.713 56.140 55.300 0.213 0.000 1.110 163 M CB 0.496 33.191 32.600 0.158 0.000 1.407 163 M HN 0.046 nan 8.290 nan 0.000 0.470 164 V N -1.923 118.095 119.914 0.173 0.000 2.939 164 V HA 0.016 4.136 4.120 -0.000 0.000 0.228 164 V C 2.034 178.150 176.094 0.036 0.000 1.162 164 V CA 0.907 63.295 62.300 0.147 0.000 1.222 164 V CB -0.039 31.887 31.823 0.171 0.000 1.053 164 V HN 0.226 nan 8.190 nan 0.000 0.504 165 S N 0.363 116.069 115.700 0.009 0.000 2.343 165 S HA -0.185 4.285 4.470 -0.000 0.000 0.219 165 S C 1.905 176.486 174.600 -0.031 0.000 1.033 165 S CA 1.687 59.866 58.200 -0.035 0.000 1.014 165 S CB -0.316 62.827 63.200 -0.094 0.000 0.915 165 S HN 0.559 nan 8.310 nan 0.000 0.435 166 E N 1.535 121.772 120.200 0.062 0.000 2.106 166 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 166 E C 2.340 179.036 176.600 0.161 0.000 0.984 166 E CA 1.009 57.494 56.400 0.141 0.000 0.806 166 E CB -0.523 29.310 29.700 0.221 0.000 0.750 166 E HN 0.483 nan 8.360 nan 0.000 0.458 167 A N 1.624 124.520 122.820 0.126 0.000 1.933 167 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 167 A C 2.422 180.011 177.584 0.009 0.000 1.175 167 A CA 1.895 54.005 52.037 0.121 0.000 0.628 167 A CB -0.483 18.623 19.000 0.176 0.000 0.814 167 A HN 0.262 nan 8.150 nan 0.000 0.444 168 A N -0.242 122.533 122.820 -0.075 0.000 1.930 168 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 168 A C 2.239 179.727 177.584 -0.160 0.000 1.175 168 A CA 1.448 53.394 52.037 -0.153 0.000 0.627 168 A CB -0.378 18.515 19.000 -0.179 0.000 0.815 168 A HN 0.557 nan 8.150 nan 0.000 0.443 169 R N -2.013 118.345 120.500 -0.237 0.000 2.073 169 R HA 0.066 4.406 4.340 -0.000 0.000 0.229 169 R C -0.566 175.431 176.300 -0.506 0.000 1.120 169 R CA 0.685 56.484 56.100 -0.503 0.000 0.967 169 R CB -0.090 29.573 30.300 -1.061 0.000 0.862 169 R HN 0.463 nan 8.270 nan 0.000 0.436 170 F N 0.037 119.973 119.950 -0.024 0.000 2.449 170 F HA 0.158 4.685 4.527 -0.001 0.000 0.342 170 F C 1.369 177.230 175.800 0.103 0.000 1.127 170 F CA -0.829 57.224 58.000 0.087 0.000 0.975 170 F CB 1.810 40.896 39.000 0.143 0.000 1.146 170 F HN -0.040 nan 8.300 nan 0.000 0.444 171 T N -0.470 114.248 114.554 0.273 0.000 2.881 171 T HA -0.235 4.115 4.350 -0.000 0.000 0.270 171 T C 1.871 176.713 174.700 0.236 0.000 1.068 171 T CA 1.047 63.262 62.100 0.192 0.000 1.131 171 T CB -0.549 68.412 68.868 0.155 0.000 0.871 171 T HN 0.507 nan 8.240 nan 0.000 0.479 172 F N 1.987 122.052 119.950 0.192 0.000 2.102 172 F HA 0.116 4.643 4.527 0.000 0.000 0.298 172 F C 1.972 177.838 175.800 0.110 0.000 1.105 172 F CA 0.889 58.969 58.000 0.134 0.000 1.239 172 F CB -0.294 38.776 39.000 0.116 0.000 0.991 172 F HN 0.097 nan 8.300 nan 0.000 0.474 173 I N 0.064 120.758 120.570 0.206 0.000 2.353 173 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 173 I C 2.450 178.611 176.117 0.074 0.000 1.119 173 I CA 1.448 62.799 61.300 0.086 0.000 1.417 173 I CB -0.698 37.418 38.000 0.194 0.000 1.078 173 I HN 0.276 nan 8.210 nan 0.000 0.421 174 E N 1.650 121.928 120.200 0.131 0.000 2.058 174 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 174 E C 1.735 178.417 176.600 0.136 0.000 0.997 174 E CA 1.561 58.056 56.400 0.158 0.000 0.801 174 E CB -0.003 29.748 29.700 0.086 0.000 0.746 174 E HN 0.451 nan 8.360 nan 0.000 0.450 175 N N 0.378 119.095 118.700 0.029 0.000 2.396 175 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 175 N C 1.736 177.195 175.510 -0.084 0.000 1.028 175 N CA 0.726 53.767 53.050 -0.015 0.000 0.893 175 N CB -0.080 38.382 38.487 -0.042 0.000 0.967 175 N HN 0.361 nan 8.380 nan 0.000 0.440 176 Q N 0.223 119.915 119.800 -0.179 0.000 2.167 176 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 176 Q C 1.851 177.814 176.000 -0.060 0.000 0.970 176 Q CA 0.769 56.459 55.803 -0.188 0.000 0.855 176 Q CB 0.149 28.727 28.738 -0.267 0.000 0.911 176 Q HN 0.394 nan 8.270 nan 0.000 0.438 177 I N -0.235 120.341 120.570 0.010 0.000 2.400 177 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 177 I C 2.537 178.715 176.117 0.102 0.000 1.109 177 I CA 0.473 61.797 61.300 0.041 0.000 1.425 177 I CB -0.194 37.834 38.000 0.047 0.000 1.094 177 I HN 0.113 nan 8.210 nan 0.000 0.425 178 R N 1.443 122.033 120.500 0.150 0.000 2.094 178 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 178 R C 1.386 177.741 176.300 0.091 0.000 1.137 178 R CA 2.025 58.228 56.100 0.171 0.000 0.943 178 R CB -0.215 30.190 30.300 0.174 0.000 0.850 178 R HN 0.313 nan 8.270 nan 0.000 0.433 179 N N 0.575 119.286 118.700 0.018 0.000 2.434 179 N HA -0.012 4.728 4.740 -0.000 0.000 0.196 179 N C -0.242 175.255 175.510 -0.021 0.000 1.183 179 N CA 0.412 53.438 53.050 -0.040 0.000 0.849 179 N CB 0.390 38.841 38.487 -0.060 0.000 0.992 179 N HN 0.314 nan 8.380 nan 0.000 0.460 180 N N -0.756 117.959 118.700 0.024 0.000 2.232 180 N HA 0.045 4.784 4.740 -0.000 0.000 0.240 180 N C 0.664 176.200 175.510 0.043 0.000 1.307 180 N CA -0.257 52.799 53.050 0.010 0.000 0.859 180 N CB 0.184 38.659 38.487 -0.021 0.000 1.260 180 N HN 0.027 nan 8.380 nan 0.000 0.501 181 F N 2.461 122.369 119.950 -0.070 0.000 2.087 181 F HA -0.172 4.356 4.527 0.002 0.000 0.299 181 F C 1.923 177.694 175.800 -0.048 0.000 1.100 181 F CA 1.855 59.811 58.000 -0.074 0.000 1.226 181 F CB 0.314 39.316 39.000 0.003 0.000 0.983 181 F HN -0.006 nan 8.300 nan 0.000 0.479 182 Q N 0.600 120.412 119.800 0.019 0.000 2.322 182 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 182 Q C -0.053 175.895 176.000 -0.087 0.000 0.923 182 Q CA 0.313 56.074 55.803 -0.070 0.000 0.949 182 Q CB 0.137 28.894 28.738 0.032 0.000 1.039 182 Q HN 0.585 nan 8.270 nan 0.000 0.496 183 Q N -0.332 119.414 119.800 -0.090 0.000 2.712 183 Q HA 0.553 4.893 4.340 -0.000 0.000 0.267 183 Q C -0.522 175.421 176.000 -0.095 0.000 1.062 183 Q CA -0.807 54.951 55.803 -0.075 0.000 0.888 183 Q CB 1.588 30.297 28.738 -0.048 0.000 1.374 183 Q HN -0.067 nan 8.270 nan 0.000 0.498 184 R N 1.317 121.774 120.500 -0.072 0.000 2.320 184 R HA 0.472 4.812 4.340 -0.000 0.000 0.319 184 R C -0.772 175.497 176.300 -0.051 0.000 0.969 184 R CA -0.196 55.863 56.100 -0.069 0.000 0.857 184 R CB 0.567 30.832 30.300 -0.059 0.000 1.160 184 R HN 0.522 nan 8.270 nan 0.000 0.491 185 I N -1.397 119.143 120.570 -0.051 0.000 2.740 185 I HA 0.620 4.790 4.170 -0.000 0.000 0.303 185 I C -0.569 175.530 176.117 -0.030 0.000 1.044 185 I CA -1.308 59.969 61.300 -0.038 0.000 1.064 185 I CB 2.189 40.167 38.000 -0.038 0.000 1.249 185 I HN 0.321 nan 8.210 nan 0.000 0.433 186 R N 3.637 124.124 120.500 -0.022 0.000 2.514 186 R HA 0.537 4.877 4.340 -0.000 0.000 0.301 186 R C -2.507 173.785 176.300 -0.013 0.000 0.962 186 R CA -1.721 54.370 56.100 -0.015 0.000 0.882 186 R CB 1.409 31.702 30.300 -0.012 0.000 1.143 186 R HN 0.525 nan 8.270 nan 0.000 0.452 187 P HA 0.022 nan 4.420 nan 0.000 0.266 187 P C -0.865 176.432 177.300 -0.004 0.000 1.195 187 P CA 0.017 63.111 63.100 -0.009 0.000 0.768 187 P CB 0.921 32.606 31.700 -0.024 0.000 0.838 188 A N 2.883 125.712 122.820 0.015 0.000 2.298 188 A HA 0.270 4.590 4.320 -0.000 0.000 0.302 188 A C 1.462 179.057 177.584 0.018 0.000 1.177 188 A CA -0.601 51.448 52.037 0.021 0.000 0.912 188 A CB -0.007 19.017 19.000 0.040 0.000 1.331 188 A HN 0.541 nan 8.150 nan 0.000 0.504 189 N N 0.629 119.339 118.700 0.016 0.000 2.289 189 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 189 N C 1.167 176.679 175.510 0.003 0.000 1.016 189 N CA 1.725 54.777 53.050 0.003 0.000 0.872 189 N CB -0.370 38.120 38.487 0.005 0.000 0.973 189 N HN 0.744 nan 8.380 nan 0.000 0.433 190 N N 0.577 119.301 118.700 0.041 0.000 2.135 190 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 190 N C 1.563 177.077 175.510 0.007 0.000 1.027 190 N CA 1.484 54.550 53.050 0.027 0.000 0.849 190 N CB -1.216 37.326 38.487 0.092 0.000 1.002 190 N HN -0.028 nan 8.380 nan 0.000 0.425 191 T N 1.615 116.238 114.554 0.115 0.000 2.684 191 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 191 T C 1.984 176.650 174.700 -0.058 0.000 1.036 191 T CA 1.289 63.438 62.100 0.082 0.000 1.148 191 T CB -0.382 68.535 68.868 0.082 0.000 0.863 191 T HN 0.182 nan 8.240 nan 0.000 0.436 192 I N 1.815 122.350 120.570 -0.059 0.000 2.286 192 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 192 I C 2.843 178.904 176.117 -0.093 0.000 1.115 192 I CA 1.443 62.682 61.300 -0.101 0.000 1.392 192 I CB -0.488 37.458 38.000 -0.090 0.000 1.065 192 I HN 0.350 nan 8.210 nan 0.000 0.418 193 S N 1.132 116.778 115.700 -0.090 0.000 2.383 193 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 193 S C 2.026 176.556 174.600 -0.116 0.000 1.026 193 S CA 0.744 58.886 58.200 -0.097 0.000 0.981 193 S CB -0.764 62.363 63.200 -0.122 0.000 0.818 193 S HN 0.390 nan 8.310 nan 0.000 0.472 194 L N 1.330 122.430 121.223 -0.206 0.000 2.017 194 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 194 L C 2.988 179.692 176.870 -0.276 0.000 1.073 194 L CA 1.925 56.542 54.840 -0.372 0.000 0.745 194 L CB -0.614 41.005 42.059 -0.734 0.000 0.894 194 L HN 0.432 nan 8.230 nan 0.000 0.432 195 E N -0.145 119.940 120.200 -0.191 0.000 2.085 195 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 195 E C 1.884 178.632 176.600 0.248 0.000 0.994 195 E CA 1.297 57.758 56.400 0.102 0.000 0.801 195 E CB -0.173 29.578 29.700 0.085 0.000 0.743 195 E HN 0.482 nan 8.360 nan 0.000 0.453 196 N N 0.689 119.469 118.700 0.134 0.000 2.166 196 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 196 N C 1.116 176.729 175.510 0.171 0.000 1.019 196 N CA 0.930 54.072 53.050 0.152 0.000 0.856 196 N CB 0.073 38.600 38.487 0.067 0.000 0.993 196 N HN 0.026 nan 8.380 nan 0.000 0.426 197 K N -0.617 119.881 120.400 0.164 0.000 2.410 197 K HA 0.030 4.350 4.320 -0.000 0.000 0.200 197 K C 1.141 177.931 176.600 0.316 0.000 1.023 197 K CA -0.388 56.004 56.287 0.174 0.000 1.149 197 K CB -0.271 32.281 32.500 0.086 0.000 0.859 197 K HN 0.265 nan 8.250 nan 0.000 0.514 198 W N 2.030 123.492 121.300 0.269 0.000 2.335 198 W HA -0.154 4.507 4.660 0.001 0.000 0.311 198 W C 1.839 178.444 176.519 0.145 0.000 1.213 198 W CA 2.332 59.875 57.345 0.330 0.000 1.274 198 W CB -0.631 29.053 29.460 0.372 0.000 1.148 198 W HN 0.190 nan 8.180 nan 0.000 0.498 199 G N 0.316 109.159 108.800 0.072 0.000 2.421 199 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 199 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 199 G C 1.590 176.422 174.900 -0.113 0.000 1.171 199 G CA 1.223 46.227 45.100 -0.161 0.000 0.775 199 G HN 0.293 nan 8.290 nan 0.000 0.543 200 K N -0.114 120.274 120.400 -0.019 0.000 2.057 200 K HA 0.072 4.392 4.320 -0.000 0.000 0.207 200 K C 2.554 179.128 176.600 -0.043 0.000 1.049 200 K CA 0.754 57.038 56.287 -0.005 0.000 0.931 200 K CB -0.316 32.194 32.500 0.017 0.000 0.714 200 K HN 0.264 nan 8.250 nan 0.000 0.440 201 L N 0.756 121.964 121.223 -0.025 0.000 2.046 201 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 201 L C 2.456 179.207 176.870 -0.197 0.000 1.077 201 L CA 1.080 55.885 54.840 -0.058 0.000 0.747 201 L CB -0.397 41.745 42.059 0.140 0.000 0.896 201 L HN 0.101 nan 8.230 nan 0.000 0.432 202 S N -0.343 115.209 115.700 -0.246 0.000 2.368 202 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 202 S C 1.782 176.209 174.600 -0.287 0.000 1.030 202 S CA 1.519 59.514 58.200 -0.342 0.000 0.999 202 S CB -0.409 62.432 63.200 -0.598 0.000 0.844 202 S HN 0.383 nan 8.310 nan 0.000 0.459 203 F N 2.413 122.157 119.950 -0.343 0.000 2.113 203 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 203 F C 2.558 178.151 175.800 -0.346 0.000 1.103 203 F CA 1.313 59.133 58.000 -0.301 0.000 1.248 203 F CB -0.256 38.608 39.000 -0.227 0.000 0.999 203 F HN 0.061 nan 8.300 nan 0.000 0.475 204 Q N 0.702 120.190 119.800 -0.519 0.000 2.084 204 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 204 Q C 2.463 177.948 176.000 -0.858 0.000 0.978 204 Q CA 1.974 57.260 55.803 -0.862 0.000 0.844 204 Q CB -0.557 27.365 28.738 -1.359 0.000 0.898 204 Q HN 0.556 nan 8.270 nan 0.000 0.426 205 I N 0.187 120.347 120.570 -0.683 0.000 2.163 205 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 205 I C 2.727 178.700 176.117 -0.240 0.000 1.081 205 I CA 1.060 62.156 61.300 -0.341 0.000 1.353 205 I CB -0.310 37.589 38.000 -0.168 0.000 1.054 205 I HN 0.152 nan 8.210 nan 0.000 0.407 206 R N 0.770 121.079 120.500 -0.318 0.000 2.105 206 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 206 R C 2.210 178.324 176.300 -0.310 0.000 1.135 206 R CA 2.133 58.047 56.100 -0.309 0.000 0.967 206 R CB -0.261 29.761 30.300 -0.464 0.000 0.861 206 R HN 0.497 nan 8.270 nan 0.000 0.442 207 T N -1.608 112.670 114.554 -0.461 0.000 3.100 207 T HA 0.039 4.389 4.350 -0.000 0.000 0.253 207 T C 0.948 175.511 174.700 -0.229 0.000 1.118 207 T CA 0.216 62.072 62.100 -0.406 0.000 1.058 207 T CB -0.091 68.369 68.868 -0.681 0.000 0.953 207 T HN 0.256 nan 8.240 nan 0.000 0.515 208 S N 0.627 116.234 115.700 -0.155 0.000 2.593 208 S HA 0.582 5.052 4.470 -0.000 0.000 0.269 208 S C 0.882 175.539 174.600 0.094 0.000 1.334 208 S CA -0.446 57.748 58.200 -0.010 0.000 1.015 208 S CB 0.706 63.927 63.200 0.035 0.000 0.912 208 S HN 0.553 nan 8.310 nan 0.000 0.541 209 G N -0.128 108.726 108.800 0.090 0.000 2.510 209 G HA2 0.528 4.488 3.960 -0.000 0.000 0.280 209 G HA3 0.528 4.488 3.960 -0.000 0.000 0.280 209 G C 1.107 176.103 174.900 0.159 0.000 1.386 209 G CA -0.506 44.641 45.100 0.079 0.000 1.047 209 G HN 1.180 nan 8.290 nan 0.000 0.527 210 A N -0.047 122.815 122.820 0.071 0.000 1.978 210 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 210 A C 2.034 179.712 177.584 0.157 0.000 1.170 210 A CA 2.234 54.312 52.037 0.070 0.000 0.636 210 A CB -0.744 18.261 19.000 0.007 0.000 0.810 210 A HN 0.740 nan 8.150 nan 0.000 0.448 211 N N -1.182 117.589 118.700 0.117 0.000 2.515 211 N HA 0.226 4.966 4.740 -0.000 0.000 0.185 211 N C 1.106 176.664 175.510 0.081 0.000 1.109 211 N CA 1.217 54.317 53.050 0.084 0.000 0.903 211 N CB -0.615 37.898 38.487 0.044 0.000 0.969 211 N HN 0.756 nan 8.380 nan 0.000 0.450 212 G N -0.758 108.124 108.800 0.136 0.000 2.166 212 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 212 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 212 G C -0.175 174.726 174.900 0.002 0.000 0.986 212 G CA 0.455 45.522 45.100 -0.054 0.000 0.683 212 G HN 0.235 nan 8.290 nan 0.000 0.527 213 M N 0.306 119.935 119.600 0.048 0.000 2.188 213 M HA 0.436 4.916 4.480 -0.000 0.000 0.354 213 M C 0.505 176.929 176.300 0.208 0.000 1.342 213 M CA -0.926 54.408 55.300 0.056 0.000 1.117 213 M CB -0.245 32.375 32.600 0.033 0.000 1.670 213 M HN 0.004 nan 8.290 nan 0.000 0.466 214 F N 1.378 121.298 119.950 -0.049 0.000 2.471 214 F HA 0.084 4.611 4.527 -0.000 0.000 0.353 214 F C 1.861 177.647 175.800 -0.023 0.000 1.113 214 F CA -0.508 57.464 58.000 -0.046 0.000 1.262 214 F CB 0.268 39.256 39.000 -0.021 0.000 1.146 214 F HN 0.708 nan 8.300 nan 0.000 0.578 215 S N 0.445 116.223 115.700 0.130 0.000 2.428 215 S HA 0.010 4.480 4.470 -0.000 0.000 0.230 215 S C 0.133 174.801 174.600 0.113 0.000 1.014 215 S CA 0.483 58.734 58.200 0.085 0.000 0.957 215 S CB -0.247 62.978 63.200 0.042 0.000 0.784 215 S HN 0.674 nan 8.310 nan 0.000 0.499 216 E N 0.240 120.532 120.200 0.154 0.000 2.308 216 E HA 0.670 5.020 4.350 -0.000 0.000 0.275 216 E C -1.041 175.710 176.600 0.252 0.000 0.890 216 E CA -0.589 55.906 56.400 0.157 0.000 0.754 216 E CB 2.092 31.864 29.700 0.121 0.000 1.207 216 E HN 0.365 nan 8.360 nan 0.000 0.426 217 A N 1.936 124.894 122.820 0.231 0.000 2.425 217 A HA 0.410 4.730 4.320 -0.000 0.000 0.242 217 A C -0.186 177.578 177.584 0.300 0.000 1.077 217 A CA -0.237 51.979 52.037 0.298 0.000 0.781 217 A CB 0.447 19.592 19.000 0.242 0.000 1.020 217 A HN 0.341 nan 8.150 nan 0.000 0.494 218 V N 2.040 122.135 119.914 0.302 0.000 2.495 218 V HA 0.332 4.452 4.120 -0.000 0.000 0.298 218 V C 0.172 176.252 176.094 -0.025 0.000 1.031 218 V CA -0.588 61.808 62.300 0.159 0.000 0.871 218 V CB 1.464 33.400 31.823 0.189 0.000 0.988 218 V HN 1.010 nan 8.190 nan 0.000 0.432 219 E N 4.780 124.882 120.200 -0.164 0.000 2.200 219 E HA 0.619 4.969 4.350 -0.000 0.000 0.283 219 E C -1.315 174.997 176.600 -0.481 0.000 1.015 219 E CA -0.346 55.735 56.400 -0.531 0.000 0.819 219 E CB 1.030 30.397 29.700 -0.554 0.000 1.081 219 E HN 0.588 nan 8.360 nan 0.000 0.397 220 L N 2.852 123.618 121.223 -0.762 0.000 2.235 220 L HA 0.576 4.916 4.340 -0.000 0.000 0.260 220 L C -0.342 176.158 176.870 -0.616 0.000 1.025 220 L CA -1.010 53.420 54.840 -0.684 0.000 0.836 220 L CB 2.104 43.672 42.059 -0.817 0.000 1.395 220 L HN 0.601 nan 8.230 nan 0.000 0.443 221 E N 0.302 120.353 120.200 -0.250 0.000 2.314 221 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 221 E C -1.199 175.506 176.600 0.174 0.000 0.884 221 E CA -0.996 55.406 56.400 0.005 0.000 0.753 221 E CB 2.447 32.124 29.700 -0.038 0.000 1.213 221 E HN 0.283 nan 8.360 nan 0.000 0.432 222 R N 0.579 121.198 120.500 0.198 0.000 2.649 222 R HA 0.273 4.613 4.340 -0.000 0.000 0.270 222 R C 1.012 177.352 176.300 0.066 0.000 1.105 222 R CA 0.256 56.417 56.100 0.103 0.000 1.193 222 R CB 0.177 30.495 30.300 0.031 0.000 1.120 222 R HN 0.752 nan 8.270 nan 0.000 0.561 223 A N 1.736 124.593 122.820 0.062 0.000 1.903 223 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 223 A C 1.497 179.101 177.584 0.034 0.000 1.191 223 A CA 2.379 54.450 52.037 0.056 0.000 0.638 223 A CB -0.904 18.132 19.000 0.059 0.000 0.823 223 A HN 0.861 nan 8.150 nan 0.000 0.451 224 N N -1.153 117.563 118.700 0.027 0.000 2.635 224 N HA 0.225 4.965 4.740 -0.000 0.000 0.191 224 N C 1.034 176.555 175.510 0.018 0.000 1.155 224 N CA 1.663 54.724 53.050 0.018 0.000 0.927 224 N CB -0.417 38.079 38.487 0.014 0.000 0.976 224 N HN 1.027 nan 8.380 nan 0.000 0.448 225 G N -0.717 108.097 108.800 0.023 0.000 2.176 225 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.232 225 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.232 225 G C -0.103 174.811 174.900 0.024 0.000 0.986 225 G CA 0.105 45.216 45.100 0.017 0.000 0.643 225 G HN 0.630 nan 8.290 nan 0.000 0.522 226 K N 1.491 121.916 120.400 0.041 0.000 2.412 226 K HA 0.302 4.621 4.320 -0.000 0.000 0.284 226 K C 0.463 177.120 176.600 0.095 0.000 1.046 226 K CA -0.081 56.240 56.287 0.056 0.000 0.999 226 K CB 0.165 32.696 32.500 0.052 0.000 0.941 226 K HN 0.271 nan 8.250 nan 0.000 0.474 227 K N 3.862 124.292 120.400 0.050 0.000 2.218 227 K HA 0.131 4.450 4.320 -0.000 0.000 0.276 227 K C -0.674 175.954 176.600 0.047 0.000 1.022 227 K CA -0.326 55.941 56.287 -0.033 0.000 0.946 227 K CB 0.572 32.999 32.500 -0.121 0.000 1.000 227 K HN 0.468 nan 8.250 nan 0.000 0.468 228 Y N -0.657 119.490 120.300 -0.255 0.000 2.655 228 Y HA 0.507 5.056 4.550 -0.000 0.000 0.336 228 Y C -1.582 174.078 175.900 -0.400 0.000 1.154 228 Y CA -1.575 56.434 58.100 -0.151 0.000 1.055 228 Y CB 0.690 39.121 38.460 -0.048 0.000 1.295 228 Y HN 0.347 nan 8.280 nan 0.000 0.465 229 Y N 0.418 120.748 120.300 0.050 0.000 2.393 229 Y HA 0.637 5.187 4.550 0.000 0.000 0.341 229 Y C -0.643 175.258 175.900 0.002 0.000 0.988 229 Y CA -1.618 56.454 58.100 -0.047 0.000 1.078 229 Y CB 2.102 40.559 38.460 -0.005 0.000 1.203 229 Y HN 0.544 nan 8.280 nan 0.000 0.453 230 V N 2.583 122.526 119.914 0.049 0.000 2.383 230 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 230 V C 0.496 176.486 176.094 -0.174 0.000 1.036 230 V CA -0.012 62.267 62.300 -0.034 0.000 0.889 230 V CB 1.118 32.945 31.823 0.006 0.000 0.985 230 V HN 1.041 nan 8.190 nan 0.000 0.459 231 T N 0.895 115.233 114.554 -0.359 0.000 3.003 231 T HA 0.596 4.946 4.350 -0.000 0.000 0.261 231 T C 0.273 174.489 174.700 -0.806 0.000 1.003 231 T CA 0.449 62.296 62.100 -0.422 0.000 0.917 231 T CB 0.624 69.415 68.868 -0.129 0.000 1.084 231 T HN 0.828 nan 8.240 nan 0.000 0.522 232 A N 0.479 122.715 122.820 -0.973 0.000 2.515 232 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 232 A C 0.950 178.143 177.584 -0.651 0.000 1.059 232 A CA -0.556 51.046 52.037 -0.725 0.000 0.698 232 A CB 1.323 20.142 19.000 -0.302 0.000 1.289 232 A HN 0.000 nan 8.150 nan 0.000 0.404 233 V N 1.066 120.814 119.914 -0.276 0.000 2.282 233 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 233 V C 2.006 178.060 176.094 -0.066 0.000 1.057 233 V CA 2.725 64.988 62.300 -0.062 0.000 1.032 233 V CB -0.736 30.940 31.823 -0.244 0.000 0.645 233 V HN 0.953 nan 8.190 nan 0.000 0.447 234 D N -0.586 119.765 120.400 -0.082 0.000 2.221 234 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 234 D C 2.346 178.629 176.300 -0.028 0.000 0.982 234 D CA 1.057 55.038 54.000 -0.033 0.000 0.857 234 D CB -0.207 40.576 40.800 -0.028 0.000 0.934 234 D HN 0.556 nan 8.370 nan 0.000 0.475 235 Q N -0.622 119.138 119.800 -0.068 0.000 2.170 235 Q HA -0.051 4.289 4.340 -0.000 0.000 0.203 235 Q C 1.880 177.889 176.000 0.015 0.000 0.976 235 Q CA 0.756 56.535 55.803 -0.040 0.000 0.858 235 Q CB 0.267 28.958 28.738 -0.078 0.000 0.907 235 Q HN 0.175 nan 8.270 nan 0.000 0.433 236 V N -0.329 119.607 119.914 0.038 0.000 3.645 236 V HA 0.012 4.132 4.120 -0.000 0.000 0.275 236 V C 1.767 177.936 176.094 0.124 0.000 1.356 236 V CA 0.224 62.584 62.300 0.101 0.000 1.051 236 V CB 0.148 32.066 31.823 0.159 0.000 0.828 236 V HN 0.182 nan 8.190 nan 0.000 0.441 237 K N 1.815 122.271 120.400 0.093 0.000 2.089 237 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 237 K C -0.436 176.230 176.600 0.111 0.000 1.048 237 K CA 2.234 58.579 56.287 0.097 0.000 0.926 237 K CB -0.925 31.616 32.500 0.069 0.000 0.714 237 K HN 0.504 nan 8.250 nan 0.000 0.448 238 P HA -0.104 nan 4.420 nan 0.000 0.234 238 P C -0.034 177.368 177.300 0.171 0.000 1.167 238 P CA 1.180 64.351 63.100 0.118 0.000 0.763 238 P CB 0.090 31.850 31.700 0.099 0.000 0.835 239 K N -0.682 119.842 120.400 0.207 0.000 2.361 239 K HA 0.229 4.549 4.320 -0.000 0.000 0.194 239 K C 0.869 177.707 176.600 0.396 0.000 1.032 239 K CA 0.127 56.603 56.287 0.316 0.000 1.048 239 K CB 0.424 33.073 32.500 0.249 0.000 0.842 239 K HN 0.223 nan 8.250 nan 0.000 0.526 240 I N 0.520 121.252 120.570 0.269 0.000 2.377 240 I HA 0.170 4.340 4.170 -0.000 0.000 0.293 240 I C 0.685 176.851 176.117 0.082 0.000 0.987 240 I CA -0.398 61.000 61.300 0.163 0.000 1.185 240 I CB 1.886 39.974 38.000 0.146 0.000 1.341 240 I HN -0.048 nan 8.210 nan 0.000 0.455 241 A N 6.952 129.778 122.820 0.011 0.000 2.035 241 A HA 0.484 4.804 4.320 -0.000 0.000 0.208 241 A C 0.518 178.108 177.584 0.009 0.000 1.206 241 A CA 0.613 52.655 52.037 0.008 0.000 0.773 241 A CB 0.370 19.359 19.000 -0.017 0.000 0.878 241 A HN 0.583 nan 8.150 nan 0.000 0.469 242 L N 0.101 121.334 121.223 0.016 0.000 2.422 242 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 242 L C -1.237 175.784 176.870 0.252 0.000 0.984 242 L CA -0.454 54.450 54.840 0.108 0.000 0.819 242 L CB 2.275 44.399 42.059 0.109 0.000 1.330 242 L HN 0.096 nan 8.230 nan 0.000 0.410 243 L N 2.457 123.769 121.223 0.148 0.000 2.317 243 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 243 L C -0.069 176.734 176.870 -0.112 0.000 1.024 243 L CA -0.603 54.225 54.840 -0.019 0.000 0.810 243 L CB 2.073 44.071 42.059 -0.102 0.000 1.240 243 L HN 0.545 nan 8.230 nan 0.000 0.427 244 K N 1.859 121.899 120.400 -0.600 0.000 2.185 244 K HA 0.222 4.542 4.320 -0.000 0.000 0.271 244 K C -0.940 175.502 176.600 -0.264 0.000 1.013 244 K CA -0.487 55.455 56.287 -0.576 0.000 0.943 244 K CB 0.820 32.556 32.500 -1.273 0.000 0.998 244 K HN 0.299 nan 8.250 nan 0.000 0.468 245 F N 5.235 125.078 119.950 -0.178 0.000 2.368 245 F HA 0.242 4.769 4.527 -0.000 0.000 0.362 245 F C -0.981 174.765 175.800 -0.090 0.000 1.137 245 F CA -0.627 57.307 58.000 -0.109 0.000 1.161 245 F CB 0.467 39.431 39.000 -0.060 0.000 1.265 245 F HN 0.073 nan 8.300 nan 0.000 0.530 246 V N 6.836 126.829 119.914 0.133 0.000 2.398 246 V HA 0.189 4.309 4.120 -0.000 0.000 0.286 246 V C 0.653 176.933 176.094 0.310 0.000 1.026 246 V CA -0.572 61.830 62.300 0.170 0.000 0.868 246 V CB 1.516 33.382 31.823 0.072 0.000 0.982 246 V HN 0.611 nan 8.190 nan 0.000 0.443 247 D N 2.655 123.218 120.400 0.271 0.000 2.162 247 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 247 D C 0.634 177.073 176.300 0.232 0.000 0.964 247 D CA 1.095 55.260 54.000 0.274 0.000 0.847 247 D CB 0.638 41.540 40.800 0.170 0.000 0.988 247 D HN 0.512 nan 8.370 nan 0.000 0.480 248 K N 0.668 121.076 120.400 0.014 0.000 2.295 248 K HA 0.175 4.495 4.320 -0.000 0.000 0.239 248 K C -0.548 175.572 176.600 -0.800 0.000 0.991 248 K CA -0.830 55.331 56.287 -0.210 0.000 0.845 248 K CB 1.781 34.198 32.500 -0.138 0.000 1.197 248 K HN -0.230 nan 8.250 nan 0.000 0.441 249 D N 3.345 123.086 120.400 -1.098 0.000 2.434 249 D HA 0.053 4.693 4.640 -0.000 0.000 0.252 249 D C -1.961 173.977 176.300 -0.603 0.000 1.185 249 D CA -0.835 52.383 54.000 -1.305 0.000 0.886 249 D CB 0.584 40.962 40.800 -0.702 0.000 1.148 249 D HN 0.224 nan 8.370 nan 0.000 0.483 250 P HA 0.341 nan 4.420 nan 0.000 0.281 250 P C -0.489 176.720 177.300 -0.152 0.000 1.249 250 P CA -0.520 62.438 63.100 -0.237 0.000 0.810 250 P CB 1.880 33.475 31.700 -0.174 0.000 1.008 251 K N 0.000 120.342 120.400 -0.097 0.000 2.780 251 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 251 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 251 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543