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 3m1r_1_F DATA FIRST_RESID 3 DATA SEQUENCE KYPFLREAGS SFKDRDVTKX SDLIATWDGQ DIKGPALIGV PLSKSSISHS DATA SEQUENCE GASFAPGTIR QALKHSSAYS AELGEHVVSE LLYDLGDIDI HVTDIVKSHH DATA SEQUENCE HIFQTXHALL SDHPDWVPLI LGGDNSISYS TIKAIAQTKG TTAVIQFDAH DATA SEQUENCE HDVRNTEDGG PTNGTPFRRL LDEEIIEGQH LIQLGIREFS NSQAYEAYAK DATA SEQUENCE KHNVNIHTXD XIREKGLIPT IKEILPVVQD KTDFIFISVD XDVLDQSHAP DATA SEQUENCE GCPAIGPGGL YTDELLEAVK YIAQQPNVAG IEIVEVDPTL DFRDXTSRAA DATA SEQUENCE AHVLLHALKG XKLSPF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.360 176.600 -0.400 0.000 0.988 3 K CA 0.000 56.000 56.287 -0.479 0.000 0.838 3 K CB 0.000 32.339 32.500 -0.269 0.000 1.064 4 Y N 0.751 120.992 120.300 -0.099 0.000 3.078 4 Y HA -0.172 4.378 4.550 0.001 0.000 0.202 4 Y C -1.662 174.137 175.900 -0.169 0.000 1.322 4 Y CA 0.042 58.089 58.100 -0.089 0.000 1.118 4 Y CB -1.448 36.993 38.460 -0.033 0.000 1.343 4 Y HN 0.201 nan 8.280 nan 0.000 0.499 5 P HA -0.190 nan 4.420 nan 0.000 0.220 5 P C 0.814 177.868 177.300 -0.410 0.000 1.148 5 P CA 1.525 64.350 63.100 -0.459 0.000 0.803 5 P CB -0.113 31.101 31.700 -0.810 0.000 0.782 6 F N -1.590 118.400 119.950 0.066 0.000 2.695 6 F HA 0.228 4.756 4.527 0.001 0.000 0.303 6 F C 1.143 176.973 175.800 0.050 0.000 1.091 6 F CA -0.811 57.218 58.000 0.048 0.000 1.300 6 F CB 0.032 39.057 39.000 0.043 0.000 1.071 6 F HN -0.166 nan 8.300 nan 0.000 0.578 7 L N 1.328 122.653 121.223 0.170 0.000 2.307 7 L HA 0.534 4.875 4.340 0.001 0.000 0.282 7 L C -0.139 176.778 176.870 0.077 0.000 1.051 7 L CA -0.486 54.421 54.840 0.113 0.000 0.804 7 L CB 0.963 43.072 42.059 0.085 0.000 1.197 7 L HN 0.071 nan 8.230 nan 0.000 0.431 8 R N 2.048 122.582 120.500 0.057 0.000 2.808 8 R HA 0.357 4.698 4.340 0.001 0.000 0.272 8 R C -1.115 175.204 176.300 0.030 0.000 0.995 8 R CA -0.821 55.305 56.100 0.043 0.000 0.917 8 R CB 1.509 31.838 30.300 0.048 0.000 1.217 8 R HN 0.801 nan 8.270 nan 0.000 0.471 9 E N 1.921 122.136 120.200 0.024 0.000 2.414 9 E HA 0.202 4.552 4.350 0.001 0.000 0.263 9 E C -0.760 175.853 176.600 0.023 0.000 1.000 9 E CA -0.209 56.203 56.400 0.020 0.000 0.914 9 E CB 0.986 30.696 29.700 0.016 0.000 0.948 9 E HN 0.621 nan 8.360 nan 0.000 0.444 10 A N 3.665 126.497 122.820 0.019 0.000 2.566 10 A HA 0.357 4.677 4.320 0.001 0.000 0.245 10 A C 1.382 178.982 177.584 0.028 0.000 1.056 10 A CA 0.589 52.639 52.037 0.021 0.000 0.757 10 A CB -0.861 18.149 19.000 0.015 0.000 0.979 10 A HN 1.395 nan 8.150 nan 0.000 0.508 11 G N 1.710 110.530 108.800 0.034 0.000 2.225 11 G HA2 -0.210 3.750 3.960 0.001 0.000 0.254 11 G HA3 -0.210 3.750 3.960 0.001 0.000 0.254 11 G C 0.660 175.593 174.900 0.055 0.000 0.988 11 G CA 0.855 45.981 45.100 0.043 0.000 0.625 11 G HN 2.204 nan 8.290 nan 0.000 0.527 12 S N 0.260 115.989 115.700 0.048 0.000 2.572 12 S HA 0.687 5.158 4.470 0.001 0.000 0.279 12 S C 0.481 175.125 174.600 0.072 0.000 1.341 12 S CA 0.829 59.060 58.200 0.053 0.000 1.043 12 S CB 1.828 65.050 63.200 0.036 0.000 0.887 12 S HN 1.956 nan 8.310 nan 0.000 0.516 13 S N 1.485 117.241 115.700 0.094 0.000 2.811 13 S HA 0.646 5.117 4.470 0.001 0.000 0.311 13 S C -0.401 174.293 174.600 0.157 0.000 1.152 13 S CA -1.090 57.191 58.200 0.135 0.000 0.864 13 S CB -0.039 63.263 63.200 0.169 0.000 1.226 13 S HN 0.754 nan 8.310 nan 0.000 0.541 14 F N 2.109 122.089 119.950 0.049 0.000 2.395 14 F HA 0.185 4.712 4.527 0.000 0.000 0.421 14 F C 0.389 176.214 175.800 0.041 0.000 0.942 14 F CA 0.940 58.966 58.000 0.043 0.000 1.107 14 F CB 0.178 39.204 39.000 0.043 0.000 0.895 14 F HN 0.675 nan 8.300 nan 0.000 0.522 15 K N 4.662 124.876 120.400 -0.310 0.000 2.203 15 K HA 0.349 4.670 4.320 0.001 0.000 0.251 15 K C -1.536 174.851 176.600 -0.355 0.000 0.944 15 K CA -0.712 55.456 56.287 -0.200 0.000 0.829 15 K CB 1.306 33.726 32.500 -0.133 0.000 1.125 15 K HN 0.553 nan 8.250 nan 0.000 0.430 16 D N 2.927 123.258 120.400 -0.115 0.000 2.476 16 D HA 0.208 4.849 4.640 0.001 0.000 0.251 16 D C 0.186 176.472 176.300 -0.024 0.000 1.291 16 D CA -0.316 53.648 54.000 -0.060 0.000 0.939 16 D CB 0.892 41.772 40.800 0.133 0.000 1.221 16 D HN 0.671 nan 8.370 nan 0.000 0.567 17 R N 1.981 122.453 120.500 -0.046 0.000 2.174 17 R HA -0.147 4.194 4.340 0.001 0.000 0.253 17 R C 0.399 176.691 176.300 -0.013 0.000 1.165 17 R CA 1.247 57.327 56.100 -0.032 0.000 0.984 17 R CB -0.022 30.257 30.300 -0.035 0.000 0.873 17 R HN 0.286 nan 8.270 nan 0.000 0.456 18 D N 0.277 120.677 120.400 0.001 0.000 2.339 18 D HA 0.089 4.730 4.640 0.001 0.000 0.217 18 D C -0.204 176.104 176.300 0.014 0.000 1.050 18 D CA 0.317 54.319 54.000 0.003 0.000 0.856 18 D CB 0.555 41.357 40.800 0.005 0.000 0.922 18 D HN -0.021 nan 8.370 nan 0.000 0.518 19 V N 0.932 120.865 119.914 0.032 0.000 2.435 19 V HA 0.255 4.375 4.120 0.001 0.000 0.290 19 V C 0.258 176.381 176.094 0.048 0.000 1.030 19 V CA -0.355 61.976 62.300 0.053 0.000 0.881 19 V CB 2.075 33.949 31.823 0.084 0.000 0.983 19 V HN -0.135 nan 8.190 nan 0.000 0.445 20 T N 5.989 120.593 114.554 0.082 0.000 2.821 20 T HA 0.411 4.761 4.350 0.001 0.000 0.307 20 T C -0.032 174.720 174.700 0.087 0.000 1.034 20 T CA -0.525 61.609 62.100 0.056 0.000 0.953 20 T CB 0.501 69.365 68.868 -0.007 0.000 0.968 20 T HN 0.566 nan 8.240 nan 0.000 0.462 24 D N 1.600 121.968 120.400 -0.053 0.000 2.323 24 D HA 0.306 4.947 4.640 0.001 0.000 0.209 24 D C 1.384 177.645 176.300 -0.064 0.000 0.973 24 D CA 0.701 54.668 54.000 -0.054 0.000 0.874 24 D CB 0.287 41.056 40.800 -0.052 0.000 0.930 24 D HN 0.455 nan 8.370 nan 0.000 0.521 25 L N -0.000 121.185 121.223 -0.064 0.000 2.817 25 L HA 0.283 4.624 4.340 0.001 0.000 0.248 25 L C 0.534 177.354 176.870 -0.083 0.000 1.133 25 L CA 0.000 54.794 54.840 -0.078 0.000 0.935 25 L CB 0.960 42.977 42.059 -0.070 0.000 1.266 25 L HN -0.215 nan 8.230 nan 0.000 0.535 26 I N 0.921 121.455 120.570 -0.060 0.000 2.342 26 I HA 0.416 4.586 4.170 0.001 0.000 0.291 26 I C 0.256 176.350 176.117 -0.038 0.000 1.010 26 I CA -0.188 61.083 61.300 -0.048 0.000 1.308 26 I CB 1.374 39.364 38.000 -0.018 0.000 1.400 26 I HN -0.048 nan 8.210 nan 0.000 0.488 27 A N 4.311 127.108 122.820 -0.039 0.000 2.365 27 A HA 0.648 4.969 4.320 0.001 0.000 0.318 27 A C -0.117 177.571 177.584 0.173 0.000 1.091 27 A CA -0.570 51.483 52.037 0.026 0.000 0.763 27 A CB 0.949 19.922 19.000 -0.045 0.000 1.248 27 A HN 0.644 nan 8.150 nan 0.000 0.442 28 T N 2.276 116.924 114.554 0.155 0.000 2.867 28 T HA 0.102 4.452 4.350 0.001 0.000 0.297 28 T C -0.153 174.724 174.700 0.295 0.000 0.989 28 T CA 0.619 62.828 62.100 0.181 0.000 1.159 28 T CB -0.077 68.848 68.868 0.094 0.000 0.928 28 T HN 0.562 nan 8.240 nan 0.000 0.538 29 W N 3.012 124.346 121.300 0.058 0.000 2.251 29 W HA 0.241 4.901 4.660 0.001 0.000 0.327 29 W C 0.391 176.805 176.519 -0.175 0.000 1.361 29 W CA -0.653 56.603 57.345 -0.149 0.000 1.234 29 W CB 0.359 29.628 29.460 -0.319 0.000 1.212 29 W HN 0.630 nan 8.180 nan 0.000 0.557 30 D N 2.473 122.508 120.400 -0.608 0.000 2.479 30 D HA 0.194 4.835 4.640 0.001 0.000 0.218 30 D C 1.417 177.174 176.300 -0.905 0.000 1.177 30 D CA 0.739 54.386 54.000 -0.588 0.000 0.830 30 D CB 0.136 40.786 40.800 -0.250 0.000 1.014 30 D HN 0.677 nan 8.370 nan 0.000 0.503 31 G N 0.552 108.277 108.800 -1.792 0.000 2.179 31 G HA2 -0.282 3.678 3.960 0.001 0.000 0.220 31 G HA3 -0.282 3.678 3.960 0.001 0.000 0.220 31 G C 0.331 174.964 174.900 -0.445 0.000 0.990 31 G CA -0.085 44.229 45.100 -1.310 0.000 0.646 31 G HN 0.349 nan 8.290 nan 0.000 0.517 32 Q N 1.171 120.767 119.800 -0.340 0.000 2.540 32 Q HA 0.413 4.753 4.340 0.001 0.000 0.256 32 Q C 0.375 176.444 176.000 0.114 0.000 1.084 32 Q CA 0.184 55.963 55.803 -0.041 0.000 0.956 32 Q CB 0.549 29.302 28.738 0.025 0.000 1.303 32 Q HN 0.333 nan 8.270 nan 0.000 0.509 33 D N 0.441 120.929 120.400 0.147 0.000 2.443 33 D HA 0.066 4.706 4.640 0.001 0.000 0.239 33 D C -0.535 175.814 176.300 0.080 0.000 1.136 33 D CA 0.198 54.313 54.000 0.191 0.000 0.879 33 D CB 0.567 41.481 40.800 0.192 0.000 1.195 33 D HN 0.332 nan 8.370 nan 0.000 0.443 34 I N 4.244 124.783 120.570 -0.052 0.000 2.297 34 I HA 0.104 4.275 4.170 0.001 0.000 0.291 34 I C 0.317 176.487 176.117 0.089 0.000 1.033 34 I CA -0.607 60.637 61.300 -0.093 0.000 1.253 34 I CB 0.654 38.379 38.000 -0.459 0.000 1.396 34 I HN -0.062 nan 8.210 nan 0.000 0.476 35 K N 6.010 126.486 120.400 0.127 0.000 2.339 35 K HA 0.729 5.049 4.320 0.001 0.000 0.264 35 K C 0.266 176.933 176.600 0.112 0.000 0.986 35 K CA -0.449 55.907 56.287 0.116 0.000 0.866 35 K CB 1.636 34.194 32.500 0.095 0.000 1.103 35 K HN 0.825 nan 8.250 nan 0.000 0.441 36 G N 4.013 112.879 108.800 0.110 0.000 2.584 36 G HA2 -0.213 3.747 3.960 0.001 0.000 0.229 36 G HA3 -0.213 3.747 3.960 0.001 0.000 0.229 36 G C -2.790 172.191 174.900 0.134 0.000 1.320 36 G CA -1.091 44.062 45.100 0.089 0.000 0.891 36 G HN 0.432 nan 8.290 nan 0.000 0.573 37 P HA 0.457 nan 4.420 nan 0.000 0.265 37 P C -0.109 177.307 177.300 0.193 0.000 1.193 37 P CA 1.238 64.399 63.100 0.102 0.000 0.765 37 P CB 1.017 32.745 31.700 0.047 0.000 0.823 38 A N 3.427 126.444 122.820 0.328 0.000 2.520 38 A HA 0.583 4.904 4.320 0.001 0.000 0.298 38 A C -0.999 176.769 177.584 0.307 0.000 1.051 38 A CA -0.713 51.483 52.037 0.266 0.000 0.690 38 A CB 0.794 19.825 19.000 0.050 0.000 1.281 38 A HN 0.398 nan 8.150 nan 0.000 0.402 39 L N 1.929 123.242 121.223 0.149 0.000 2.417 39 L HA 0.586 4.927 4.340 0.001 0.000 0.268 39 L C -0.027 176.922 176.870 0.132 0.000 1.158 39 L CA -0.028 54.894 54.840 0.135 0.000 0.819 39 L CB 0.975 43.085 42.059 0.085 0.000 1.112 39 L HN 0.694 nan 8.230 nan 0.000 0.458 40 I N 0.709 121.377 120.570 0.165 0.000 2.644 40 I HA 0.518 4.689 4.170 0.001 0.000 0.291 40 I C -0.207 175.979 176.117 0.115 0.000 1.180 40 I CA -0.337 61.043 61.300 0.133 0.000 1.040 40 I CB 1.880 40.006 38.000 0.210 0.000 1.255 40 I HN 0.604 nan 8.210 nan 0.000 0.422 41 G N 5.675 114.524 108.800 0.083 0.000 2.377 41 G HA2 0.557 4.517 3.960 0.001 0.000 0.299 41 G HA3 0.557 4.517 3.960 0.001 0.000 0.299 41 G C -1.015 173.924 174.900 0.065 0.000 1.150 41 G CA -0.313 44.829 45.100 0.070 0.000 0.847 41 G HN 0.403 nan 8.290 nan 0.000 0.501 42 V N 3.461 123.410 119.914 0.058 0.000 2.383 42 V HA 0.219 4.340 4.120 0.001 0.000 0.261 42 V C -2.161 173.943 176.094 0.018 0.000 0.987 42 V CA -1.122 61.206 62.300 0.046 0.000 0.853 42 V CB 1.741 33.604 31.823 0.065 0.000 1.095 42 V HN 0.622 nan 8.190 nan 0.000 0.461 43 P HA 0.124 nan 4.420 nan 0.000 0.249 43 P C -0.256 177.002 177.300 -0.071 0.000 1.686 43 P CA 0.006 63.077 63.100 -0.048 0.000 0.873 43 P CB -0.013 31.643 31.700 -0.074 0.000 1.828 44 L N 0.722 121.915 121.223 -0.049 0.000 2.275 44 L HA 0.434 4.775 4.340 0.001 0.000 0.288 44 L C 0.777 177.619 176.870 -0.047 0.000 1.046 44 L CA 0.326 55.127 54.840 -0.064 0.000 0.805 44 L CB 0.993 42.999 42.059 -0.089 0.000 1.193 44 L HN -0.003 nan 8.230 nan 0.000 0.426 45 S N 1.770 117.438 115.700 -0.054 0.000 2.820 45 S HA 0.210 4.681 4.470 0.001 0.000 0.265 45 S C 0.951 175.537 174.600 -0.023 0.000 1.043 45 S CA -0.433 57.748 58.200 -0.033 0.000 1.245 45 S CB -0.172 63.006 63.200 -0.038 0.000 1.187 45 S HN 0.701 nan 8.310 nan 0.000 0.673 46 K N 1.576 121.965 120.400 -0.019 0.000 2.486 46 K HA 0.251 4.572 4.320 0.001 0.000 0.194 46 K C 1.303 177.915 176.600 0.019 0.000 1.033 46 K CA 0.651 56.942 56.287 0.006 0.000 1.004 46 K CB -0.065 32.444 32.500 0.014 0.000 0.798 46 K HN 0.309 nan 8.250 nan 0.000 0.495 47 S N 0.894 116.605 115.700 0.018 0.000 2.507 47 S HA -0.016 4.455 4.470 0.001 0.000 0.235 47 S C 0.584 175.207 174.600 0.039 0.000 0.988 47 S CA 0.395 58.623 58.200 0.046 0.000 0.944 47 S CB 0.037 63.285 63.200 0.081 0.000 0.762 47 S HN 0.165 nan 8.310 nan 0.000 0.526 48 S N 0.994 116.710 115.700 0.028 0.000 2.564 48 S HA 0.283 4.754 4.470 0.001 0.000 0.278 48 S C 1.346 175.964 174.600 0.031 0.000 1.333 48 S CA -0.364 57.851 58.200 0.026 0.000 1.048 48 S CB 0.616 63.825 63.200 0.015 0.000 0.900 48 S HN 0.244 nan 8.310 nan 0.000 0.505 49 I N 1.331 121.917 120.570 0.027 0.000 2.233 49 I HA -0.081 4.090 4.170 0.001 0.000 0.243 49 I C 1.029 177.174 176.117 0.046 0.000 1.093 49 I CA 0.702 62.020 61.300 0.031 0.000 1.380 49 I CB -0.205 37.807 38.000 0.021 0.000 1.067 49 I HN 0.413 nan 8.210 nan 0.000 0.413 50 S N -0.116 115.611 115.700 0.046 0.000 2.580 50 S HA 0.058 4.529 4.470 0.001 0.000 0.274 50 S C -0.094 174.561 174.600 0.092 0.000 1.329 50 S CA -0.323 57.919 58.200 0.070 0.000 1.036 50 S CB 0.356 63.591 63.200 0.058 0.000 0.919 50 S HN 0.291 nan 8.310 nan 0.000 0.515 51 H N 1.577 120.672 119.070 0.040 0.000 3.145 51 H HA 0.277 4.834 4.556 0.001 0.000 0.288 51 H C -0.043 175.321 175.328 0.060 0.000 0.969 51 H CA 0.686 56.763 56.048 0.048 0.000 1.444 51 H CB 0.103 29.892 29.762 0.046 0.000 1.500 51 H HN 0.374 nan 8.280 nan 0.000 0.552 52 S N 2.926 118.391 115.700 -0.392 0.000 2.538 52 S HA 0.498 4.968 4.470 0.001 0.000 0.288 52 S C 0.739 175.199 174.600 -0.232 0.000 1.108 52 S CA -0.257 57.793 58.200 -0.249 0.000 0.971 52 S CB 1.151 64.307 63.200 -0.073 0.000 1.041 52 S HN 0.912 nan 8.310 nan 0.000 0.483 53 G N 2.101 110.855 108.800 -0.078 0.000 3.523 53 G HA2 0.433 4.393 3.960 0.001 0.000 0.270 53 G HA3 0.433 4.393 3.960 0.001 0.000 0.270 53 G C 1.023 176.048 174.900 0.208 0.000 1.134 53 G CA 0.266 45.462 45.100 0.159 0.000 0.825 53 G HN 0.943 nan 8.290 nan 0.000 0.534 54 A N 0.996 123.860 122.820 0.073 0.000 2.178 54 A HA -0.014 4.307 4.320 0.001 0.000 0.218 54 A C 2.551 180.158 177.584 0.037 0.000 1.157 54 A CA 1.865 53.945 52.037 0.071 0.000 0.689 54 A CB -0.322 18.705 19.000 0.045 0.000 0.787 54 A HN 0.689 nan 8.150 nan 0.000 0.465 55 S N -1.319 114.349 115.700 -0.052 0.000 2.474 55 S HA -0.029 4.442 4.470 0.001 0.000 0.235 55 S C 1.304 175.763 174.600 -0.235 0.000 0.997 55 S CA 0.835 58.926 58.200 -0.181 0.000 0.949 55 S CB -0.720 62.298 63.200 -0.302 0.000 0.766 55 S HN 0.471 nan 8.310 nan 0.000 0.517 56 F N 1.624 121.581 119.950 0.011 0.000 2.743 56 F HA 0.425 4.953 4.527 0.001 0.000 0.297 56 F C 2.559 178.375 175.800 0.025 0.000 1.131 56 F CA 0.104 58.114 58.000 0.018 0.000 1.426 56 F CB -0.375 38.633 39.000 0.013 0.000 1.116 56 F HN 0.267 nan 8.300 nan 0.000 0.583 57 A N 1.083 124.010 122.820 0.177 0.000 1.883 57 A HA -0.139 4.182 4.320 0.001 0.000 0.217 57 A C -0.235 177.411 177.584 0.104 0.000 1.186 57 A CA 1.584 53.698 52.037 0.128 0.000 0.624 57 A CB -1.865 17.195 19.000 0.100 0.000 0.822 57 A HN 0.179 nan 8.150 nan 0.000 0.444 58 P HA -0.155 nan 4.420 nan 0.000 0.215 58 P C 1.786 179.135 177.300 0.082 0.000 1.157 58 P CA 1.910 65.054 63.100 0.073 0.000 0.874 58 P CB -0.388 31.343 31.700 0.053 0.000 0.790 59 G N -0.652 108.206 108.800 0.097 0.000 2.459 59 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 59 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 59 G C 1.562 176.524 174.900 0.104 0.000 1.183 59 G CA 2.015 47.178 45.100 0.105 0.000 0.776 59 G HN 0.359 nan 8.290 nan 0.000 0.552 60 T N -0.360 114.261 114.554 0.112 0.000 2.821 60 T HA 0.057 4.408 4.350 0.001 0.000 0.267 60 T C 2.412 177.166 174.700 0.090 0.000 1.046 60 T CA 1.019 63.175 62.100 0.093 0.000 1.139 60 T CB -0.229 68.689 68.868 0.084 0.000 0.871 60 T HN 0.253 nan 8.240 nan 0.000 0.454 61 I N 0.895 121.519 120.570 0.089 0.000 2.252 61 I HA -0.107 4.064 4.170 0.001 0.000 0.245 61 I C 3.206 179.371 176.117 0.080 0.000 1.102 61 I CA 1.160 62.511 61.300 0.085 0.000 1.385 61 I CB -0.343 37.705 38.000 0.080 0.000 1.064 61 I HN 0.157 nan 8.210 nan 0.000 0.414 62 R N 0.387 120.933 120.500 0.077 0.000 2.096 62 R HA -0.271 4.069 4.340 0.001 0.000 0.240 62 R C 2.337 178.684 176.300 0.078 0.000 1.139 62 R CA 2.014 58.154 56.100 0.068 0.000 0.952 62 R CB -0.472 29.867 30.300 0.065 0.000 0.854 62 R HN 0.453 nan 8.270 nan 0.000 0.436 63 Q N 0.200 120.061 119.800 0.101 0.000 2.061 63 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 63 Q C 2.018 178.141 176.000 0.204 0.000 0.984 63 Q CA 1.885 57.780 55.803 0.154 0.000 0.846 63 Q CB -0.118 28.708 28.738 0.146 0.000 0.902 63 Q HN 0.388 nan 8.270 nan 0.000 0.421 64 A N 0.601 123.509 122.820 0.146 0.000 1.902 64 A HA -0.170 4.151 4.320 0.001 0.000 0.217 64 A C 1.991 179.650 177.584 0.126 0.000 1.181 64 A CA 1.344 53.468 52.037 0.145 0.000 0.623 64 A CB -0.761 18.312 19.000 0.121 0.000 0.818 64 A HN 0.502 nan 8.150 nan 0.000 0.443 65 L N -0.154 121.118 121.223 0.082 0.000 2.046 65 L HA -0.119 4.221 4.340 0.001 0.000 0.208 65 L C 2.157 179.039 176.870 0.020 0.000 1.077 65 L CA 2.210 57.070 54.840 0.034 0.000 0.747 65 L CB -0.459 41.615 42.059 0.024 0.000 0.896 65 L HN 0.329 nan 8.230 nan 0.000 0.432 66 K N -1.527 118.882 120.400 0.014 0.000 2.211 66 K HA -0.107 4.214 4.320 0.001 0.000 0.203 66 K C 1.638 178.157 176.600 -0.135 0.000 1.050 66 K CA 1.016 57.260 56.287 -0.072 0.000 0.945 66 K CB -0.190 32.240 32.500 -0.118 0.000 0.732 66 K HN 0.497 nan 8.250 nan 0.000 0.451 67 H N -0.079 119.011 119.070 0.035 0.000 2.539 67 H HA 0.170 4.726 4.556 0.001 0.000 0.267 67 H C 0.091 175.446 175.328 0.044 0.000 0.982 67 H CA 0.140 56.213 56.048 0.043 0.000 1.146 67 H CB 0.491 30.280 29.762 0.045 0.000 1.382 67 H HN -0.015 nan 8.280 nan 0.000 0.577 68 S N 0.353 116.113 115.700 0.099 0.000 2.585 68 S HA 0.132 4.602 4.470 0.001 0.000 0.277 68 S C 0.448 175.077 174.600 0.047 0.000 1.241 68 S CA -0.539 57.696 58.200 0.059 0.000 1.041 68 S CB 2.386 65.561 63.200 -0.041 0.000 0.987 68 S HN 0.244 nan 8.310 nan 0.000 0.512 69 S N 1.094 116.834 115.700 0.067 0.000 2.562 69 S HA 0.306 4.776 4.470 0.001 0.000 0.281 69 S C 1.006 175.652 174.600 0.078 0.000 1.333 69 S CA -0.284 57.972 58.200 0.094 0.000 1.052 69 S CB 0.517 63.792 63.200 0.125 0.000 0.884 69 S HN 0.825 nan 8.310 nan 0.000 0.506 70 A N 4.230 127.135 122.820 0.143 0.000 2.218 70 A HA 0.205 4.525 4.320 0.001 0.000 0.209 70 A C 0.298 177.981 177.584 0.164 0.000 1.168 70 A CA -0.024 52.099 52.037 0.143 0.000 0.804 70 A CB -0.310 18.799 19.000 0.181 0.000 0.834 70 A HN 0.858 nan 8.150 nan 0.000 0.482 71 Y N 1.231 121.538 120.300 0.012 0.000 2.359 71 Y HA 0.425 4.976 4.550 0.002 0.000 0.334 71 Y C 0.531 176.348 175.900 -0.138 0.000 1.058 71 Y CA -0.631 57.356 58.100 -0.187 0.000 1.244 71 Y CB 0.637 38.964 38.460 -0.222 0.000 1.187 71 Y HN 0.059 nan 8.280 nan 0.000 0.510 72 S N 4.871 120.088 115.700 -0.804 0.000 2.437 72 S HA 0.614 5.085 4.470 0.001 0.000 0.305 72 S C 0.641 174.684 174.600 -0.929 0.000 1.109 72 S CA -0.166 57.646 58.200 -0.646 0.000 1.099 72 S CB 0.964 63.928 63.200 -0.393 0.000 1.004 72 S HN 0.947 nan 8.310 nan 0.000 0.475 73 A N 4.082 126.590 122.820 -0.520 0.000 1.970 73 A HA 0.095 4.416 4.320 0.001 0.000 0.216 73 A C 1.884 179.352 177.584 -0.193 0.000 1.170 73 A CA 0.858 52.719 52.037 -0.293 0.000 0.645 73 A CB -0.573 18.404 19.000 -0.039 0.000 0.816 73 A HN 0.906 nan 8.150 nan 0.000 0.447 74 E N -0.812 119.288 120.200 -0.167 0.000 2.153 74 E HA -0.165 4.186 4.350 0.001 0.000 0.194 74 E C 1.171 177.692 176.600 -0.131 0.000 0.988 74 E CA 1.007 57.342 56.400 -0.109 0.000 0.811 74 E CB -0.036 29.621 29.700 -0.072 0.000 0.746 74 E HN 0.451 nan 8.360 nan 0.000 0.466 75 L N -1.237 119.867 121.223 -0.197 0.000 2.513 75 L HA 0.196 4.536 4.340 0.001 0.000 0.222 75 L C 1.466 178.232 176.870 -0.173 0.000 1.096 75 L CA 0.927 55.662 54.840 -0.175 0.000 0.857 75 L CB 0.186 42.144 42.059 -0.169 0.000 1.026 75 L HN 0.182 nan 8.230 nan 0.000 0.469 76 G N 0.432 109.092 108.800 -0.234 0.000 2.203 76 G HA2 -0.303 3.657 3.960 0.001 0.000 0.263 76 G HA3 -0.303 3.657 3.960 0.001 0.000 0.263 76 G C 0.234 175.120 174.900 -0.023 0.000 1.012 76 G CA 0.909 45.955 45.100 -0.090 0.000 0.749 76 G HN 0.519 nan 8.290 nan 0.000 0.512 77 E N -1.301 118.771 120.200 -0.214 0.000 2.445 77 E HA 0.566 4.917 4.350 0.001 0.000 0.279 77 E C -0.611 175.864 176.600 -0.209 0.000 1.018 77 E CA -1.293 55.063 56.400 -0.074 0.000 0.816 77 E CB 0.829 30.554 29.700 0.041 0.000 1.356 77 E HN 0.279 nan 8.360 nan 0.000 0.462 78 H N 0.198 119.317 119.070 0.081 0.000 2.615 78 H HA 0.092 4.648 4.556 0.001 0.000 0.363 78 H C 1.248 176.568 175.328 -0.014 0.000 1.148 78 H CA 0.337 56.416 56.048 0.050 0.000 1.401 78 H CB 1.795 31.608 29.762 0.085 0.000 1.461 78 H HN 0.494 nan 8.280 nan 0.000 0.588 79 V N 0.284 120.238 119.914 0.067 0.000 3.461 79 V HA 0.061 4.182 4.120 0.001 0.000 0.267 79 V C 0.779 176.889 176.094 0.027 0.000 1.186 79 V CA 0.284 62.586 62.300 0.004 0.000 1.154 79 V CB -0.196 31.598 31.823 -0.048 0.000 0.802 79 V HN 0.222 nan 8.190 nan 0.000 0.474 80 V N 1.118 121.065 119.914 0.056 0.000 2.483 80 V HA 0.403 4.524 4.120 0.001 0.000 0.297 80 V C 1.057 177.171 176.094 0.033 0.000 1.027 80 V CA 0.418 62.734 62.300 0.027 0.000 0.855 80 V CB 1.672 33.495 31.823 0.000 0.000 0.995 80 V HN 0.393 nan 8.190 nan 0.000 0.424 81 S N 3.409 119.123 115.700 0.024 0.000 2.335 81 S HA -0.139 4.332 4.470 0.001 0.000 0.217 81 S C 1.462 176.051 174.600 -0.018 0.000 1.032 81 S CA 1.436 59.649 58.200 0.022 0.000 0.985 81 S CB 0.206 63.422 63.200 0.026 0.000 0.896 81 S HN 0.869 nan 8.310 nan 0.000 0.445 82 E N 0.826 121.006 120.200 -0.034 0.000 2.098 82 E HA 0.282 4.633 4.350 0.001 0.000 0.196 82 E C -0.029 176.514 176.600 -0.095 0.000 0.955 82 E CA 0.157 56.522 56.400 -0.058 0.000 0.936 82 E CB 0.007 29.678 29.700 -0.049 0.000 1.054 82 E HN 0.358 nan 8.360 nan 0.000 0.482 83 L N -0.780 120.365 121.223 -0.131 0.000 2.491 83 L HA 0.639 4.979 4.340 0.001 0.000 0.254 83 L C -1.690 175.055 176.870 -0.208 0.000 1.048 83 L CA -1.427 53.298 54.840 -0.192 0.000 0.855 83 L CB 0.804 42.689 42.059 -0.289 0.000 1.466 83 L HN 0.213 nan 8.230 nan 0.000 0.409 84 L N 1.315 122.413 121.223 -0.208 0.000 2.415 84 L HA 0.614 4.955 4.340 0.001 0.000 0.268 84 L C -1.335 175.463 176.870 -0.120 0.000 0.984 84 L CA -0.033 54.729 54.840 -0.129 0.000 0.853 84 L CB 1.195 43.226 42.059 -0.046 0.000 1.215 84 L HN 0.512 nan 8.230 nan 0.000 0.419 85 Y N 2.440 122.727 120.300 -0.021 0.000 2.497 85 Y HA 0.237 4.788 4.550 0.002 0.000 0.334 85 Y C 0.543 176.417 175.900 -0.043 0.000 1.199 85 Y CA 0.280 58.363 58.100 -0.029 0.000 1.425 85 Y CB 0.444 38.835 38.460 -0.114 0.000 1.291 85 Y HN 0.541 nan 8.280 nan 0.000 0.562 86 D N 3.397 123.913 120.400 0.193 0.000 2.392 86 D HA 0.196 4.837 4.640 0.001 0.000 0.228 86 D C 0.201 176.566 176.300 0.109 0.000 1.074 86 D CA -0.201 53.863 54.000 0.107 0.000 0.838 86 D CB 0.836 41.691 40.800 0.092 0.000 1.067 86 D HN 0.579 nan 8.370 nan 0.000 0.511 87 L N 2.867 124.080 121.223 -0.017 0.000 2.418 87 L HA 0.288 4.628 4.340 0.001 0.000 0.218 87 L C 1.499 178.418 176.870 0.082 0.000 1.125 87 L CA 0.460 55.266 54.840 -0.056 0.000 0.835 87 L CB -0.595 41.166 42.059 -0.497 0.000 0.953 87 L HN 0.671 nan 8.230 nan 0.000 0.454 88 G N -0.239 108.596 108.800 0.059 0.000 2.409 88 G HA2 -0.134 3.827 3.960 0.001 0.000 0.421 88 G HA3 -0.134 3.827 3.960 0.001 0.000 0.421 88 G C -1.649 173.279 174.900 0.045 0.000 1.259 88 G CA -0.850 44.286 45.100 0.060 0.000 1.011 88 G HN 0.010 nan 8.290 nan 0.000 0.497 89 D N 0.143 120.566 120.400 0.039 0.000 2.248 89 D HA 0.570 5.210 4.640 0.001 0.000 0.246 89 D C 0.762 177.081 176.300 0.032 0.000 1.027 89 D CA -0.354 53.667 54.000 0.035 0.000 0.853 89 D CB 1.603 42.417 40.800 0.024 0.000 1.243 89 D HN 0.541 nan 8.370 nan 0.000 0.462 90 I N 1.306 121.901 120.570 0.041 0.000 2.618 90 I HA -0.054 4.116 4.170 0.001 0.000 0.284 90 I C 1.078 177.222 176.117 0.045 0.000 1.146 90 I CA 0.132 61.459 61.300 0.045 0.000 1.425 90 I CB 0.381 38.421 38.000 0.066 0.000 1.383 90 I HN 0.232 nan 8.210 nan 0.000 0.562 91 D N 7.463 127.887 120.400 0.040 0.000 2.401 91 D HA 0.057 4.698 4.640 0.001 0.000 0.254 91 D C -0.657 175.747 176.300 0.174 0.000 1.192 91 D CA -0.101 53.933 54.000 0.057 0.000 0.885 91 D CB 0.831 41.623 40.800 -0.014 0.000 1.147 91 D HN 0.138 nan 8.370 nan 0.000 0.478 92 I N 3.986 124.620 120.570 0.106 0.000 2.377 92 I HA 0.123 4.294 4.170 0.001 0.000 0.293 92 I C 0.512 176.688 176.117 0.098 0.000 0.987 92 I CA -0.716 60.640 61.300 0.092 0.000 1.185 92 I CB 0.966 38.968 38.000 0.003 0.000 1.341 92 I HN 0.526 nan 8.210 nan 0.000 0.455 93 H N 4.611 123.695 119.070 0.023 0.000 2.771 93 H HA 0.150 4.707 4.556 0.001 0.000 0.364 93 H C 0.821 176.145 175.328 -0.007 0.000 1.133 93 H CA 0.286 56.346 56.048 0.020 0.000 1.423 93 H CB 1.320 31.071 29.762 -0.019 0.000 1.425 93 H HN 0.355 nan 8.280 nan 0.000 0.606 94 V N 2.501 122.196 119.914 -0.366 0.000 2.719 94 V HA -0.120 4.001 4.120 0.001 0.000 0.252 94 V C 1.518 177.649 176.094 0.062 0.000 1.065 94 V CA 2.320 64.535 62.300 -0.141 0.000 1.086 94 V CB -0.130 31.573 31.823 -0.201 0.000 0.700 94 V HN 0.915 nan 8.190 nan 0.000 0.467 95 T N -2.726 112.050 114.554 0.370 0.000 3.115 95 T HA 0.112 4.463 4.350 0.001 0.000 0.256 95 T C 0.221 175.035 174.700 0.190 0.000 0.970 95 T CA -0.075 62.196 62.100 0.285 0.000 1.010 95 T CB 0.330 69.355 68.868 0.261 0.000 1.151 95 T HN 0.309 nan 8.240 nan 0.000 0.479 96 D N 1.119 121.591 120.400 0.120 0.000 2.396 96 D HA 0.318 4.959 4.640 0.001 0.000 0.225 96 D C 0.739 176.987 176.300 -0.087 0.000 1.121 96 D CA -0.279 53.640 54.000 -0.135 0.000 0.853 96 D CB 0.821 41.385 40.800 -0.394 0.000 1.043 96 D HN 0.115 nan 8.370 nan 0.000 0.500 97 I N 3.463 124.017 120.570 -0.025 0.000 2.439 97 I HA -0.185 3.986 4.170 0.001 0.000 0.251 97 I C 2.113 178.253 176.117 0.038 0.000 1.139 97 I CA 0.582 61.881 61.300 -0.002 0.000 1.438 97 I CB 0.433 38.459 38.000 0.044 0.000 1.085 97 I HN 0.332 nan 8.210 nan 0.000 0.427 98 V N 0.290 120.219 119.914 0.026 0.000 2.427 98 V HA -0.256 3.865 4.120 0.001 0.000 0.248 98 V C 2.400 178.501 176.094 0.012 0.000 1.051 98 V CA 1.548 63.881 62.300 0.055 0.000 1.048 98 V CB -0.693 31.126 31.823 -0.006 0.000 0.666 98 V HN 0.343 nan 8.190 nan 0.000 0.456 99 K N 0.198 120.533 120.400 -0.108 0.000 2.009 99 K HA -0.188 4.133 4.320 0.001 0.000 0.210 99 K C 2.462 178.787 176.600 -0.458 0.000 1.049 99 K CA 1.919 58.063 56.287 -0.239 0.000 0.929 99 K CB -0.411 31.873 32.500 -0.361 0.000 0.714 99 K HN 0.384 nan 8.250 nan 0.000 0.440 100 S N 0.166 115.646 115.700 -0.366 0.000 2.387 100 S HA -0.167 4.304 4.470 0.001 0.000 0.230 100 S C 1.728 176.213 174.600 -0.192 0.000 1.035 100 S CA 1.068 59.072 58.200 -0.328 0.000 1.014 100 S CB -0.385 62.692 63.200 -0.206 0.000 0.836 100 S HN 0.330 nan 8.310 nan 0.000 0.466 101 H N -0.173 118.893 119.070 -0.008 0.000 2.389 101 H HA -0.056 4.500 4.556 0.001 0.000 0.299 101 H C 2.165 177.616 175.328 0.205 0.000 1.081 101 H CA 1.542 57.651 56.048 0.102 0.000 1.345 101 H CB -0.475 29.346 29.762 0.098 0.000 1.393 101 H HN 0.629 nan 8.280 nan 0.000 0.520 102 H N 0.448 119.621 119.070 0.173 0.000 2.321 102 H HA -0.116 4.441 4.556 0.001 0.000 0.300 102 H C 1.876 177.383 175.328 0.299 0.000 1.087 102 H CA 1.301 57.482 56.048 0.222 0.000 1.319 102 H CB 0.073 29.929 29.762 0.157 0.000 1.379 102 H HN 0.525 nan 8.280 nan 0.000 0.501 103 H N 0.067 119.118 119.070 -0.032 0.000 2.353 103 H HA -0.151 4.406 4.556 0.001 0.000 0.298 103 H C 2.555 177.878 175.328 -0.008 0.000 1.103 103 H CA 1.193 57.177 56.048 -0.106 0.000 1.293 103 H CB 0.168 29.904 29.762 -0.044 0.000 1.372 103 H HN 0.358 nan 8.280 nan 0.000 0.501 104 I N 0.067 120.754 120.570 0.195 0.000 2.133 104 I HA -0.273 3.898 4.170 0.001 0.000 0.238 104 I C 2.397 178.626 176.117 0.185 0.000 1.074 104 I CA 1.284 62.683 61.300 0.166 0.000 1.342 104 I CB -0.326 37.767 38.000 0.154 0.000 1.053 104 I HN 0.160 nan 8.210 nan 0.000 0.404 105 F N 2.165 122.193 119.950 0.129 0.000 2.134 105 F HA -0.327 4.201 4.527 0.001 0.000 0.299 105 F C 2.701 178.581 175.800 0.134 0.000 1.097 105 F CA 2.050 60.116 58.000 0.110 0.000 1.264 105 F CB -0.242 38.821 39.000 0.105 0.000 1.001 105 F HN 0.117 nan 8.300 nan 0.000 0.479 106 Q N 0.708 120.542 119.800 0.056 0.000 2.119 106 Q HA -0.015 4.325 4.340 0.001 0.000 0.201 106 Q C 0.909 176.862 176.000 -0.077 0.000 0.972 106 Q CA 1.567 57.333 55.803 -0.062 0.000 0.847 106 Q CB -1.225 27.542 28.738 0.047 0.000 0.903 106 Q HN 0.308 nan 8.270 nan 0.000 0.433 110 A N 2.143 124.959 122.820 -0.006 0.000 1.929 110 A HA 0.056 4.377 4.320 0.001 0.000 0.216 110 A C 2.382 179.957 177.584 -0.015 0.000 1.176 110 A CA 1.325 53.366 52.037 0.008 0.000 0.628 110 A CB -0.657 18.368 19.000 0.042 0.000 0.816 110 A HN 0.295 nan 8.150 nan 0.000 0.444 111 L N -0.806 120.437 121.223 0.033 0.000 2.027 111 L HA -0.140 4.200 4.340 0.001 0.000 0.206 111 L C 2.365 179.358 176.870 0.204 0.000 1.074 111 L CA 0.529 55.419 54.840 0.083 0.000 0.745 111 L CB -0.506 41.500 42.059 -0.088 0.000 0.898 111 L HN 0.249 nan 8.230 nan 0.000 0.433 112 L N -0.474 120.878 121.223 0.214 0.000 2.042 112 L HA -0.202 4.139 4.340 0.001 0.000 0.210 112 L C 2.703 179.559 176.870 -0.023 0.000 1.076 112 L CA 1.594 56.508 54.840 0.123 0.000 0.749 112 L CB -1.350 40.663 42.059 -0.077 0.000 0.893 112 L HN 0.172 nan 8.230 nan 0.000 0.432 113 S N -0.428 115.187 115.700 -0.143 0.000 2.345 113 S HA -0.157 4.314 4.470 0.001 0.000 0.220 113 S C 1.526 176.048 174.600 -0.130 0.000 1.031 113 S CA 1.312 59.410 58.200 -0.171 0.000 0.996 113 S CB -0.213 62.846 63.200 -0.235 0.000 0.882 113 S HN 0.447 nan 8.310 nan 0.000 0.445 114 D N 0.373 120.677 120.400 -0.160 0.000 2.264 114 D HA -0.025 4.616 4.640 0.001 0.000 0.208 114 D C 0.254 176.202 176.300 -0.587 0.000 0.966 114 D CA 0.981 54.761 54.000 -0.367 0.000 0.864 114 D CB -0.048 40.497 40.800 -0.424 0.000 0.933 114 D HN 0.470 nan 8.370 nan 0.000 0.499 115 H N -0.805 118.272 119.070 0.012 0.000 2.488 115 H HA 0.155 4.711 4.556 0.001 0.000 0.237 115 H C -1.862 173.509 175.328 0.071 0.000 1.395 115 H CA -1.201 54.867 56.048 0.034 0.000 1.491 115 H CB 1.484 31.236 29.762 -0.016 0.000 1.567 115 H HN 0.025 nan 8.280 nan 0.000 0.508 116 P HA -0.070 nan 4.420 nan 0.000 0.236 116 P C 0.507 177.847 177.300 0.066 0.000 1.172 116 P CA 0.841 63.969 63.100 0.048 0.000 0.759 116 P CB 0.529 32.239 31.700 0.016 0.000 0.843 117 D N -2.284 118.189 120.400 0.123 0.000 2.398 117 D HA 0.014 4.654 4.640 0.001 0.000 0.210 117 D C 0.220 176.613 176.300 0.155 0.000 1.094 117 D CA -0.246 53.819 54.000 0.109 0.000 0.839 117 D CB -0.224 40.638 40.800 0.103 0.000 0.963 117 D HN 0.156 nan 8.370 nan 0.000 0.506 118 W N 2.382 123.665 121.300 -0.030 0.000 2.308 118 W HA 0.208 4.868 4.660 0.001 0.000 0.324 118 W C -0.588 175.892 176.519 -0.064 0.000 1.387 118 W CA -0.486 56.815 57.345 -0.073 0.000 1.250 118 W CB 0.461 29.846 29.460 -0.124 0.000 1.257 118 W HN -0.387 nan 8.180 nan 0.000 0.554 119 V N 10.314 130.091 119.914 -0.229 0.000 2.293 119 V HA 0.216 4.337 4.120 0.001 0.000 0.275 119 V C -1.910 173.803 176.094 -0.635 0.000 1.021 119 V CA -2.049 60.013 62.300 -0.396 0.000 0.815 119 V CB 0.985 32.727 31.823 -0.134 0.000 1.025 119 V HN 0.414 nan 8.190 nan 0.000 0.448 120 P HA 0.161 nan 4.420 nan 0.000 0.267 120 P C -0.760 176.410 177.300 -0.216 0.000 1.209 120 P CA -0.185 62.446 63.100 -0.781 0.000 0.763 120 P CB 0.492 31.668 31.700 -0.872 0.000 0.816 121 L N 5.807 127.028 121.223 -0.004 0.000 2.297 121 L HA 0.359 4.700 4.340 0.001 0.000 0.277 121 L C 0.083 177.001 176.870 0.079 0.000 1.040 121 L CA -0.124 54.728 54.840 0.019 0.000 0.867 121 L CB -0.061 42.023 42.059 0.042 0.000 1.244 121 L HN 0.316 nan 8.230 nan 0.000 0.433 122 I N 4.028 124.639 120.570 0.068 0.000 2.342 122 I HA 0.232 4.402 4.170 0.001 0.000 0.291 122 I C -0.539 175.635 176.117 0.096 0.000 1.010 122 I CA -0.588 60.780 61.300 0.113 0.000 1.308 122 I CB 1.074 39.166 38.000 0.152 0.000 1.400 122 I HN 0.184 nan 8.210 nan 0.000 0.488 123 L N 6.629 127.910 121.223 0.096 0.000 2.301 123 L HA 0.484 4.824 4.340 0.001 0.000 0.278 123 L C 0.715 177.634 176.870 0.082 0.000 1.022 123 L CA -0.094 54.796 54.840 0.083 0.000 0.854 123 L CB 0.666 42.770 42.059 0.076 0.000 1.226 123 L HN 0.635 nan 8.230 nan 0.000 0.429 124 G N 1.224 110.075 108.800 0.085 0.000 2.653 124 G HA2 0.538 4.498 3.960 0.001 0.000 0.265 124 G HA3 0.538 4.498 3.960 0.001 0.000 0.265 124 G C 0.132 175.070 174.900 0.064 0.000 1.237 124 G CA 0.222 45.367 45.100 0.076 0.000 0.946 124 G HN 0.990 nan 8.290 nan 0.000 0.522 125 G N -0.392 108.436 108.800 0.048 0.000 2.705 125 G HA2 0.273 4.234 3.960 0.001 0.000 0.686 125 G HA3 0.273 4.234 3.960 0.001 0.000 0.686 125 G C -0.368 174.565 174.900 0.056 0.000 1.285 125 G CA 0.262 45.385 45.100 0.039 0.000 0.800 125 G HN 1.251 nan 8.290 nan 0.000 0.611 126 D N -0.595 119.834 120.400 0.049 0.000 2.506 126 D HA 0.308 4.948 4.640 0.001 0.000 0.272 126 D C 1.207 177.560 176.300 0.089 0.000 1.214 126 D CA -0.525 53.514 54.000 0.064 0.000 1.067 126 D CB 0.414 41.242 40.800 0.047 0.000 1.117 126 D HN 0.433 nan 8.370 nan 0.000 0.578 127 N N -1.403 117.356 118.700 0.099 0.000 2.453 127 N HA -0.155 4.586 4.740 0.001 0.000 0.183 127 N C 1.436 177.011 175.510 0.108 0.000 1.041 127 N CA 0.945 54.069 53.050 0.123 0.000 0.900 127 N CB 0.051 38.624 38.487 0.143 0.000 0.961 127 N HN 0.444 nan 8.380 nan 0.000 0.443 128 S N 0.389 116.155 115.700 0.110 0.000 2.447 128 S HA -0.148 4.322 4.470 0.001 0.000 0.233 128 S C 1.894 176.641 174.600 0.245 0.000 1.006 128 S CA 0.724 59.014 58.200 0.151 0.000 0.957 128 S CB -0.776 62.551 63.200 0.211 0.000 0.773 128 S HN 0.556 nan 8.310 nan 0.000 0.507 129 I N -0.241 120.440 120.570 0.185 0.000 2.756 129 I HA 0.003 4.174 4.170 0.001 0.000 0.262 129 I C 1.920 178.124 176.117 0.146 0.000 1.225 129 I CA 0.955 62.365 61.300 0.184 0.000 1.472 129 I CB -0.618 37.450 38.000 0.114 0.000 1.094 129 I HN 0.114 nan 8.210 nan 0.000 0.454 130 S N 0.795 116.543 115.700 0.080 0.000 2.399 130 S HA -0.200 4.271 4.470 0.001 0.000 0.231 130 S C 1.795 176.320 174.600 -0.125 0.000 1.022 130 S CA 1.471 59.657 58.200 -0.024 0.000 0.983 130 S CB -0.635 62.496 63.200 -0.115 0.000 0.803 130 S HN 0.725 nan 8.310 nan 0.000 0.480 131 Y N 2.763 122.944 120.300 -0.199 0.000 2.081 131 Y HA -0.234 4.317 4.550 0.001 0.000 0.280 131 Y C 2.396 178.236 175.900 -0.100 0.000 1.163 131 Y CA 1.802 59.775 58.100 -0.210 0.000 1.135 131 Y CB -0.635 37.688 38.460 -0.227 0.000 0.970 131 Y HN 0.192 nan 8.280 nan 0.000 0.498 132 S N -0.869 114.818 115.700 -0.021 0.000 2.414 132 S HA -0.129 4.342 4.470 0.001 0.000 0.227 132 S C 2.004 176.624 174.600 0.034 0.000 1.022 132 S CA 1.276 59.487 58.200 0.018 0.000 0.958 132 S CB -0.699 62.691 63.200 0.317 0.000 0.797 132 S HN 0.774 nan 8.310 nan 0.000 0.493 133 T N 1.289 115.829 114.554 -0.025 0.000 2.737 133 T HA 0.090 4.440 4.350 0.001 0.000 0.265 133 T C 1.766 176.271 174.700 -0.326 0.000 1.038 133 T CA 0.801 62.838 62.100 -0.105 0.000 1.144 133 T CB -0.645 68.199 68.868 -0.040 0.000 0.866 133 T HN 0.310 nan 8.240 nan 0.000 0.434 134 I N 1.269 121.583 120.570 -0.427 0.000 2.315 134 I HA -0.062 4.108 4.170 0.001 0.000 0.248 134 I C 2.891 178.826 176.117 -0.304 0.000 1.117 134 I CA 1.273 62.264 61.300 -0.516 0.000 1.404 134 I CB -0.352 37.406 38.000 -0.403 0.000 1.071 134 I HN 0.244 nan 8.210 nan 0.000 0.419 135 K N 1.424 121.654 120.400 -0.284 0.000 2.032 135 K HA -0.244 4.077 4.320 0.001 0.000 0.209 135 K C 2.223 178.902 176.600 0.132 0.000 1.048 135 K CA 1.760 57.937 56.287 -0.183 0.000 0.927 135 K CB -0.173 32.035 32.500 -0.487 0.000 0.712 135 K HN 0.303 nan 8.250 nan 0.000 0.441 136 A N 1.464 124.419 122.820 0.225 0.000 1.908 136 A HA -0.167 4.154 4.320 0.001 0.000 0.218 136 A C 2.044 179.604 177.584 -0.040 0.000 1.181 136 A CA 1.459 53.563 52.037 0.110 0.000 0.627 136 A CB -0.508 18.447 19.000 -0.074 0.000 0.818 136 A HN 0.304 nan 8.150 nan 0.000 0.445 137 I N -0.147 120.330 120.570 -0.155 0.000 2.113 137 I HA -0.237 3.933 4.170 0.001 0.000 0.238 137 I C 3.008 179.048 176.117 -0.129 0.000 1.070 137 I CA 1.553 62.728 61.300 -0.208 0.000 1.332 137 I CB -1.678 36.131 38.000 -0.319 0.000 1.044 137 I HN 0.366 nan 8.210 nan 0.000 0.402 138 A N 0.218 122.986 122.820 -0.087 0.000 1.940 138 A HA -0.233 4.088 4.320 0.001 0.000 0.219 138 A C 2.149 179.743 177.584 0.017 0.000 1.176 138 A CA 1.592 53.616 52.037 -0.021 0.000 0.631 138 A CB -0.648 18.342 19.000 -0.018 0.000 0.814 138 A HN 0.597 nan 8.150 nan 0.000 0.446 139 Q N -1.226 118.607 119.800 0.055 0.000 2.392 139 Q HA -0.007 4.334 4.340 0.001 0.000 0.203 139 Q C 1.724 177.781 176.000 0.094 0.000 0.917 139 Q CA 1.193 57.066 55.803 0.117 0.000 0.939 139 Q CB 0.148 29.023 28.738 0.229 0.000 1.063 139 Q HN 0.882 nan 8.270 nan 0.000 0.516 140 T N -3.157 111.392 114.554 -0.008 0.000 2.978 140 T HA 0.166 4.517 4.350 0.001 0.000 0.248 140 T C 1.611 176.242 174.700 -0.115 0.000 1.018 140 T CA -0.200 61.842 62.100 -0.097 0.000 1.026 140 T CB 0.338 69.071 68.868 -0.225 0.000 1.032 140 T HN -0.112 nan 8.240 nan 0.000 0.485 141 K N 1.181 121.491 120.400 -0.151 0.000 2.367 141 K HA 0.502 4.823 4.320 0.001 0.000 0.195 141 K C 1.380 178.014 176.600 0.057 0.000 1.060 141 K CA 0.739 56.871 56.287 -0.259 0.000 1.022 141 K CB 0.856 32.928 32.500 -0.714 0.000 0.894 141 K HN 0.611 nan 8.250 nan 0.000 0.540 142 G N 0.692 109.541 108.800 0.083 0.000 2.378 142 G HA2 -0.215 3.746 3.960 0.001 0.000 0.198 142 G HA3 -0.215 3.746 3.960 0.001 0.000 0.198 142 G C -0.829 174.149 174.900 0.130 0.000 1.223 142 G CA -0.577 44.608 45.100 0.141 0.000 1.088 142 G HN -0.026 nan 8.290 nan 0.000 0.530 143 T N 1.782 116.398 114.554 0.104 0.000 2.829 143 T HA 0.507 4.857 4.350 0.001 0.000 0.293 143 T C 0.191 174.922 174.700 0.051 0.000 0.970 143 T CA 1.131 63.253 62.100 0.036 0.000 1.168 143 T CB 0.625 69.468 68.868 -0.042 0.000 0.911 143 T HN 0.753 nan 8.240 nan 0.000 0.535 144 T N 2.957 117.537 114.554 0.043 0.000 2.824 144 T HA 0.638 4.988 4.350 0.001 0.000 0.282 144 T C -0.061 174.686 174.700 0.077 0.000 0.993 144 T CA -0.652 61.502 62.100 0.090 0.000 0.967 144 T CB 1.495 70.420 68.868 0.094 0.000 0.960 144 T HN 0.712 nan 8.240 nan 0.000 0.441 145 A N 2.691 125.569 122.820 0.096 0.000 2.306 145 A HA 0.778 5.099 4.320 0.001 0.000 0.314 145 A C -0.460 177.237 177.584 0.188 0.000 1.164 145 A CA -0.558 51.560 52.037 0.134 0.000 0.822 145 A CB 0.662 19.718 19.000 0.092 0.000 1.130 145 A HN 0.670 nan 8.150 nan 0.000 0.496 146 V N 3.430 123.465 119.914 0.202 0.000 2.448 146 V HA 0.347 4.468 4.120 0.001 0.000 0.295 146 V C -0.467 175.712 176.094 0.142 0.000 1.025 146 V CA -0.165 62.285 62.300 0.250 0.000 0.859 146 V CB 1.444 33.469 31.823 0.337 0.000 0.988 146 V HN 0.722 nan 8.190 nan 0.000 0.431 147 I N 4.556 125.193 120.570 0.113 0.000 2.307 147 I HA 0.401 4.571 4.170 0.001 0.000 0.289 147 I C 0.125 176.220 176.117 -0.037 0.000 1.021 147 I CA -0.029 61.254 61.300 -0.029 0.000 1.224 147 I CB 1.153 39.117 38.000 -0.060 0.000 1.376 147 I HN 0.623 nan 8.210 nan 0.000 0.470 148 Q N 7.177 126.896 119.800 -0.134 0.000 2.466 148 Q HA 0.374 4.715 4.340 0.001 0.000 0.242 148 Q C -1.334 174.583 176.000 -0.138 0.000 1.046 148 Q CA -0.704 55.056 55.803 -0.072 0.000 0.841 148 Q CB 0.657 29.253 28.738 -0.237 0.000 1.193 148 Q HN 0.483 nan 8.270 nan 0.000 0.508 149 F N 3.085 123.044 119.950 0.015 0.000 2.471 149 F HA 0.290 4.818 4.527 0.001 0.000 0.365 149 F C 0.525 176.330 175.800 0.007 0.000 1.095 149 F CA 0.307 58.307 58.000 -0.001 0.000 1.174 149 F CB 0.735 39.736 39.000 0.002 0.000 1.105 149 F HN 0.444 nan 8.300 nan 0.000 0.535 150 D N 1.384 121.847 120.400 0.105 0.000 2.706 150 D HA 0.303 4.944 4.640 0.001 0.000 0.227 150 D C -0.005 176.257 176.300 -0.063 0.000 1.233 150 D CA -0.391 53.643 54.000 0.056 0.000 0.768 150 D CB 1.909 42.746 40.800 0.062 0.000 1.490 150 D HN 0.434 nan 8.370 nan 0.000 0.458 151 A N 2.037 124.759 122.820 -0.164 0.000 2.123 151 A HA 0.082 4.402 4.320 0.001 0.000 0.214 151 A C 0.326 177.603 177.584 -0.511 0.000 1.152 151 A CA 1.036 52.846 52.037 -0.379 0.000 0.728 151 A CB -0.247 18.445 19.000 -0.514 0.000 0.814 151 A HN 0.559 nan 8.150 nan 0.000 0.464 152 H N -2.561 116.470 119.070 -0.065 0.000 2.569 152 H HA 0.470 5.027 4.556 0.001 0.000 0.357 152 H C 0.615 175.886 175.328 -0.096 0.000 1.153 152 H CA -0.808 55.190 56.048 -0.082 0.000 1.193 152 H CB 0.905 30.681 29.762 0.024 0.000 1.602 152 H HN 0.173 nan 8.280 nan 0.000 0.523 153 H N 1.153 120.319 119.070 0.161 0.000 2.387 153 H HA -0.101 4.455 4.556 0.001 0.000 0.299 153 H C 0.106 175.475 175.328 0.068 0.000 1.090 153 H CA 1.494 57.585 56.048 0.073 0.000 1.332 153 H CB 0.112 29.933 29.762 0.099 0.000 1.386 153 H HN 0.752 nan 8.280 nan 0.000 0.516 154 D N -0.630 119.905 120.400 0.226 0.000 2.716 154 D HA -0.123 4.518 4.640 0.001 0.000 0.239 154 D C 0.233 176.601 176.300 0.112 0.000 1.125 154 D CA 0.850 54.967 54.000 0.196 0.000 0.681 154 D CB -1.593 39.453 40.800 0.410 0.000 1.070 154 D HN 0.393 nan 8.370 nan 0.000 0.432 155 V N -1.857 117.991 119.914 -0.110 0.000 2.854 155 V HA 0.306 4.427 4.120 0.001 0.000 0.366 155 V C 0.832 176.432 176.094 -0.824 0.000 1.322 155 V CA -0.712 61.380 62.300 -0.348 0.000 1.243 155 V CB 0.484 32.159 31.823 -0.246 0.000 1.337 155 V HN 0.142 nan 8.190 nan 0.000 0.585 156 R N 2.387 122.453 120.500 -0.723 0.000 2.738 156 R HA 0.228 4.569 4.340 0.001 0.000 0.268 156 R C 0.594 176.618 176.300 -0.460 0.000 1.062 156 R CA 0.380 55.990 56.100 -0.818 0.000 1.158 156 R CB 0.573 30.690 30.300 -0.304 0.000 1.046 156 R HN 0.854 nan 8.270 nan 0.000 0.493 157 N N -0.415 118.148 118.700 -0.228 0.000 2.444 157 N HA -0.025 4.716 4.740 0.001 0.000 0.255 157 N C 0.242 175.690 175.510 -0.103 0.000 1.255 157 N CA -0.008 52.970 53.050 -0.120 0.000 0.933 157 N CB 1.056 39.548 38.487 0.008 0.000 1.143 157 N HN 0.588 nan 8.380 nan 0.000 0.453 158 T N -3.244 111.247 114.554 -0.105 0.000 3.044 158 T HA 0.139 4.490 4.350 0.001 0.000 0.250 158 T C 0.825 175.484 174.700 -0.068 0.000 1.081 158 T CA 0.050 62.087 62.100 -0.104 0.000 1.040 158 T CB -0.137 68.646 68.868 -0.142 0.000 0.962 158 T HN 0.410 nan 8.240 nan 0.000 0.506 159 E N 2.103 122.275 120.200 -0.046 0.000 2.110 159 E HA -0.071 4.280 4.350 0.001 0.000 0.193 159 E C 1.662 178.250 176.600 -0.020 0.000 0.988 159 E CA 1.271 57.653 56.400 -0.030 0.000 0.804 159 E CB -0.227 29.462 29.700 -0.018 0.000 0.745 159 E HN 0.498 nan 8.360 nan 0.000 0.458 160 D N -1.239 119.154 120.400 -0.012 0.000 2.162 160 D HA 0.024 4.665 4.640 0.001 0.000 0.203 160 D C 1.410 177.707 176.300 -0.005 0.000 0.967 160 D CA 1.429 55.428 54.000 -0.002 0.000 0.840 160 D CB -0.007 40.801 40.800 0.013 0.000 0.972 160 D HN 0.291 nan 8.370 nan 0.000 0.482 161 G N -1.180 107.612 108.800 -0.013 0.000 3.829 161 G HA2 0.475 4.435 3.960 0.001 0.000 0.279 161 G HA3 0.475 4.435 3.960 0.001 0.000 0.279 161 G C 0.781 175.668 174.900 -0.021 0.000 1.008 161 G CA 0.282 45.376 45.100 -0.010 0.000 0.840 161 G HN 0.510 nan 8.290 nan 0.000 0.474 162 G N 0.764 109.541 108.800 -0.038 0.000 2.642 162 G HA2 -0.154 3.807 3.960 0.001 0.000 0.231 162 G HA3 -0.154 3.807 3.960 0.001 0.000 0.231 162 G C -2.637 172.213 174.900 -0.083 0.000 1.338 162 G CA -0.360 44.707 45.100 -0.056 0.000 0.883 162 G HN 0.173 nan 8.290 nan 0.000 0.570 163 P HA 0.274 nan 4.420 nan 0.000 0.230 163 P C 0.815 178.076 177.300 -0.064 0.000 1.791 163 P CA 0.595 63.597 63.100 -0.162 0.000 1.020 163 P CB -0.356 31.178 31.700 -0.276 0.000 1.977 164 T N -1.446 113.077 114.554 -0.052 0.000 2.766 164 T HA 0.022 4.373 4.350 0.001 0.000 0.295 164 T C 1.630 176.328 174.700 -0.004 0.000 1.024 164 T CA -0.541 61.553 62.100 -0.010 0.000 1.018 164 T CB 0.477 69.338 68.868 -0.013 0.000 1.002 164 T HN 0.184 nan 8.240 nan 0.000 0.532 165 N N 0.519 119.232 118.700 0.022 0.000 2.364 165 N HA -0.042 4.699 4.740 0.001 0.000 0.183 165 N C 1.871 177.393 175.510 0.019 0.000 1.022 165 N CA 1.462 54.533 53.050 0.035 0.000 0.883 165 N CB -1.190 37.324 38.487 0.045 0.000 0.965 165 N HN 0.837 nan 8.380 nan 0.000 0.438 166 G N -0.255 108.539 108.800 -0.010 0.000 2.598 166 G HA2 -0.148 3.813 3.960 0.001 0.000 0.215 166 G HA3 -0.148 3.813 3.960 0.001 0.000 0.215 166 G C 1.285 176.148 174.900 -0.062 0.000 1.131 166 G CA 1.228 46.311 45.100 -0.029 0.000 0.785 166 G HN 0.624 nan 8.290 nan 0.000 0.539 167 T N -2.304 112.200 114.554 -0.083 0.000 3.054 167 T HA 0.237 4.588 4.350 0.001 0.000 0.255 167 T C -0.081 174.535 174.700 -0.140 0.000 1.035 167 T CA 0.043 62.056 62.100 -0.146 0.000 0.941 167 T CB 0.512 69.270 68.868 -0.183 0.000 1.026 167 T HN 0.125 nan 8.240 nan 0.000 0.533 168 P HA -0.029 nan 4.420 nan 0.000 0.217 168 P C 0.871 178.023 177.300 -0.247 0.000 1.150 168 P CA 0.926 63.904 63.100 -0.205 0.000 0.832 168 P CB -0.278 31.259 31.700 -0.270 0.000 0.787 169 F N -0.260 119.700 119.950 0.018 0.000 2.512 169 F HA 0.099 4.627 4.527 0.001 0.000 0.296 169 F C 2.781 178.585 175.800 0.006 0.000 1.110 169 F CA 0.247 58.269 58.000 0.037 0.000 1.446 169 F CB -0.576 38.460 39.000 0.059 0.000 1.092 169 F HN -0.204 nan 8.300 nan 0.000 0.554 170 R N 1.184 121.705 120.500 0.035 0.000 2.070 170 R HA -0.104 4.237 4.340 0.001 0.000 0.232 170 R C 2.215 178.497 176.300 -0.031 0.000 1.138 170 R CA 1.648 57.685 56.100 -0.105 0.000 0.936 170 R CB -0.369 29.720 30.300 -0.352 0.000 0.839 170 R HN 0.089 nan 8.270 nan 0.000 0.429 171 R N 0.027 120.469 120.500 -0.095 0.000 2.094 171 R HA -0.138 4.202 4.340 0.001 0.000 0.239 171 R C 2.435 178.782 176.300 0.079 0.000 1.137 171 R CA 2.054 58.094 56.100 -0.099 0.000 0.943 171 R CB -0.728 29.341 30.300 -0.385 0.000 0.850 171 R HN 0.250 nan 8.270 nan 0.000 0.433 172 L N 0.274 121.578 121.223 0.135 0.000 2.079 172 L HA -0.232 4.109 4.340 0.001 0.000 0.210 172 L C 2.190 179.121 176.870 0.103 0.000 1.081 172 L CA 0.839 55.758 54.840 0.132 0.000 0.752 172 L CB -0.357 41.745 42.059 0.072 0.000 0.896 172 L HN 0.165 nan 8.230 nan 0.000 0.433 173 L N -0.490 120.786 121.223 0.089 0.000 2.007 173 L HA -0.174 4.167 4.340 0.001 0.000 0.205 173 L C 2.231 179.145 176.870 0.073 0.000 1.073 173 L CA 1.666 56.515 54.840 0.015 0.000 0.744 173 L CB -1.212 40.703 42.059 -0.239 0.000 0.898 173 L HN 0.179 nan 8.230 nan 0.000 0.435 174 D N 0.108 120.575 120.400 0.112 0.000 2.191 174 D HA -0.221 4.420 4.640 0.001 0.000 0.195 174 D C 1.737 178.095 176.300 0.096 0.000 1.003 174 D CA 1.322 55.407 54.000 0.141 0.000 0.867 174 D CB -0.026 40.836 40.800 0.105 0.000 0.926 174 D HN 0.475 nan 8.370 nan 0.000 0.450 175 E N 0.119 120.366 120.200 0.080 0.000 2.465 175 E HA 0.036 4.386 4.350 0.001 0.000 0.191 175 E C -0.143 176.493 176.600 0.059 0.000 1.053 175 E CA -0.065 56.373 56.400 0.064 0.000 0.869 175 E CB 0.167 29.916 29.700 0.081 0.000 0.977 175 E HN 0.306 nan 8.360 nan 0.000 0.483 176 E N -0.237 120.007 120.200 0.074 0.000 2.805 176 E HA -0.261 4.089 4.350 0.001 0.000 0.266 176 E C 1.100 177.736 176.600 0.061 0.000 1.092 176 E CA 0.604 57.047 56.400 0.072 0.000 0.781 176 E CB -1.728 28.009 29.700 0.061 0.000 1.379 176 E HN 0.507 nan 8.360 nan 0.000 0.433 177 I N -0.771 119.829 120.570 0.049 0.000 2.617 177 I HA 0.026 4.196 4.170 0.001 0.000 0.256 177 I C 1.046 177.193 176.117 0.051 0.000 1.167 177 I CA 0.719 62.033 61.300 0.024 0.000 1.469 177 I CB 0.250 38.227 38.000 -0.039 0.000 1.098 177 I HN 0.231 nan 8.210 nan 0.000 0.436 178 I N -1.865 118.756 120.570 0.085 0.000 3.042 178 I HA 0.558 4.728 4.170 0.001 0.000 0.310 178 I C -0.949 175.254 176.117 0.144 0.000 1.117 178 I CA -0.859 60.524 61.300 0.138 0.000 1.003 178 I CB 1.818 39.914 38.000 0.159 0.000 1.228 178 I HN -0.088 nan 8.210 nan 0.000 0.443 179 E N 1.983 122.298 120.200 0.192 0.000 2.216 179 E HA 0.257 4.607 4.350 0.001 0.000 0.279 179 E C 0.786 177.378 176.600 -0.014 0.000 0.997 179 E CA -0.238 56.192 56.400 0.050 0.000 0.817 179 E CB 2.060 31.690 29.700 -0.116 0.000 1.096 179 E HN 0.928 nan 8.360 nan 0.000 0.393 180 G N 2.889 111.686 108.800 -0.005 0.000 2.513 180 G HA2 -0.375 3.585 3.960 0.001 0.000 0.219 180 G HA3 -0.375 3.585 3.960 0.001 0.000 0.219 180 G C 1.274 176.131 174.900 -0.071 0.000 1.160 180 G CA 1.306 46.400 45.100 -0.011 0.000 0.767 180 G HN 0.652 nan 8.290 nan 0.000 0.571 181 Q N -0.617 119.071 119.800 -0.187 0.000 2.437 181 Q HA -0.048 4.293 4.340 0.001 0.000 0.210 181 Q C 1.489 177.381 176.000 -0.180 0.000 0.972 181 Q CA 1.485 57.163 55.803 -0.208 0.000 0.903 181 Q CB -0.445 28.143 28.738 -0.250 0.000 0.967 181 Q HN 0.758 nan 8.270 nan 0.000 0.486 182 H N -0.365 118.731 119.070 0.043 0.000 2.549 182 H HA 0.330 4.887 4.556 0.001 0.000 0.279 182 H C -0.128 175.233 175.328 0.055 0.000 1.018 182 H CA -0.531 55.547 56.048 0.050 0.000 1.175 182 H CB 0.654 30.451 29.762 0.058 0.000 1.485 182 H HN 0.121 nan 8.280 nan 0.000 0.543 183 L N 2.452 123.739 121.223 0.106 0.000 2.257 183 L HA 0.337 4.677 4.340 0.001 0.000 0.290 183 L C -0.814 176.069 176.870 0.022 0.000 1.044 183 L CA -0.413 54.463 54.840 0.060 0.000 0.810 183 L CB 0.730 42.799 42.059 0.017 0.000 1.193 183 L HN 0.266 nan 8.230 nan 0.000 0.425 184 I N 5.138 125.710 120.570 0.004 0.000 2.330 184 I HA 0.242 4.412 4.170 0.001 0.000 0.289 184 I C -0.276 175.789 176.117 -0.087 0.000 1.001 184 I CA -0.465 60.827 61.300 -0.013 0.000 1.193 184 I CB 1.506 39.482 38.000 -0.041 0.000 1.345 184 I HN 0.516 nan 8.210 nan 0.000 0.461 185 Q N 7.377 127.153 119.800 -0.039 0.000 2.368 185 Q HA 0.526 4.867 4.340 0.001 0.000 0.256 185 Q C -1.122 174.833 176.000 -0.074 0.000 0.980 185 Q CA -0.513 55.236 55.803 -0.090 0.000 0.887 185 Q CB 2.168 30.881 28.738 -0.043 0.000 1.221 185 Q HN 0.571 nan 8.270 nan 0.000 0.458 186 L N 1.225 122.322 121.223 -0.210 0.000 2.280 186 L HA 0.573 4.913 4.340 0.001 0.000 0.287 186 L C 0.894 177.711 176.870 -0.089 0.000 1.023 186 L CA -0.351 54.370 54.840 -0.198 0.000 0.819 186 L CB 1.311 43.087 42.059 -0.472 0.000 1.212 186 L HN 0.967 nan 8.230 nan 0.000 0.420 187 G N 2.966 111.741 108.800 -0.042 0.000 2.168 187 G HA2 -0.183 3.778 3.960 0.001 0.000 0.197 187 G HA3 -0.183 3.778 3.960 0.001 0.000 0.197 187 G C 0.135 174.977 174.900 -0.096 0.000 0.997 187 G CA -0.854 44.222 45.100 -0.041 0.000 0.658 187 G HN 0.394 nan 8.290 nan 0.000 0.513 188 I N 1.495 121.997 120.570 -0.114 0.000 2.845 188 I HA 0.066 4.237 4.170 0.001 0.000 0.290 188 I C 1.104 177.122 176.117 -0.166 0.000 1.202 188 I CA 0.692 61.878 61.300 -0.190 0.000 1.406 188 I CB 0.082 37.959 38.000 -0.204 0.000 1.383 188 I HN 0.267 nan 8.210 nan 0.000 0.549 189 R N 5.473 125.855 120.500 -0.197 0.000 2.393 189 R HA 0.226 4.567 4.340 0.001 0.000 0.310 189 R C 0.028 176.255 176.300 -0.122 0.000 0.968 189 R CA -0.731 55.282 56.100 -0.145 0.000 0.867 189 R CB 1.140 31.348 30.300 -0.153 0.000 1.124 189 R HN 0.617 nan 8.270 nan 0.000 0.450 190 E N 3.084 123.211 120.200 -0.121 0.000 2.502 190 E HA -0.147 4.203 4.350 0.001 0.000 0.261 190 E C -0.547 175.997 176.600 -0.093 0.000 0.974 190 E CA 0.770 57.035 56.400 -0.225 0.000 0.936 190 E CB 0.140 29.657 29.700 -0.306 0.000 0.926 190 E HN 0.674 nan 8.360 nan 0.000 0.459 191 F N 1.473 121.424 119.950 0.001 0.000 2.748 191 F HA -0.322 4.206 4.527 0.001 0.000 0.370 191 F C 1.353 177.173 175.800 0.034 0.000 0.620 191 F CA 0.767 58.777 58.000 0.017 0.000 1.233 191 F CB -1.479 37.529 39.000 0.013 0.000 1.708 191 F HN 0.403 nan 8.300 nan 0.000 0.298 192 S N -0.605 115.173 115.700 0.130 0.000 2.556 192 S HA 0.154 4.625 4.470 0.001 0.000 0.216 192 S C 0.618 175.353 174.600 0.225 0.000 0.970 192 S CA 0.049 58.332 58.200 0.138 0.000 0.912 192 S CB 0.099 63.234 63.200 -0.109 0.000 0.790 192 S HN 0.322 nan 8.310 nan 0.000 0.504 193 N N 0.247 119.038 118.700 0.150 0.000 2.761 193 N HA 0.430 5.171 4.740 0.001 0.000 0.283 193 N C -1.336 174.276 175.510 0.171 0.000 1.377 193 N CA -0.394 52.770 53.050 0.191 0.000 0.791 193 N CB 1.960 40.532 38.487 0.140 0.000 1.540 193 N HN -0.082 nan 8.380 nan 0.000 0.539 194 S N 0.327 116.149 115.700 0.203 0.000 2.503 194 S HA 0.166 4.637 4.470 0.001 0.000 0.301 194 S C 1.194 175.829 174.600 0.057 0.000 1.087 194 S CA -0.608 57.624 58.200 0.053 0.000 1.042 194 S CB 2.503 65.600 63.200 -0.172 0.000 1.043 194 S HN 0.637 nan 8.310 nan 0.000 0.489 195 Q N 2.810 122.612 119.800 0.003 0.000 2.045 195 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 195 Q C 1.966 177.977 176.000 0.018 0.000 0.991 195 Q CA 2.087 57.899 55.803 0.014 0.000 0.851 195 Q CB -0.411 28.324 28.738 -0.006 0.000 0.911 195 Q HN 0.887 nan 8.270 nan 0.000 0.418 196 A N -0.555 122.238 122.820 -0.045 0.000 2.015 196 A HA -0.149 4.172 4.320 0.001 0.000 0.219 196 A C 1.596 179.280 177.584 0.166 0.000 1.163 196 A CA 1.117 53.154 52.037 -0.000 0.000 0.646 196 A CB -0.622 18.323 19.000 -0.092 0.000 0.806 196 A HN 0.567 nan 8.150 nan 0.000 0.448 197 Y N -0.449 119.891 120.300 0.067 0.000 2.314 197 Y HA -0.014 4.536 4.550 0.001 0.000 0.294 197 Y C 2.301 178.202 175.900 0.000 0.000 1.119 197 Y CA 0.635 58.777 58.100 0.070 0.000 1.179 197 Y CB -0.730 37.791 38.460 0.102 0.000 1.025 197 Y HN 0.543 nan 8.280 nan 0.000 0.541 198 E N 0.171 120.453 120.200 0.138 0.000 2.153 198 E HA -0.170 4.181 4.350 0.001 0.000 0.194 198 E C 2.255 178.821 176.600 -0.056 0.000 0.988 198 E CA 0.900 57.225 56.400 -0.124 0.000 0.811 198 E CB 0.027 29.777 29.700 0.084 0.000 0.746 198 E HN 0.351 nan 8.360 nan 0.000 0.466 199 A N 0.532 123.385 122.820 0.056 0.000 1.877 199 A HA -0.216 4.105 4.320 0.001 0.000 0.216 199 A C 2.034 179.671 177.584 0.089 0.000 1.186 199 A CA 1.488 53.559 52.037 0.058 0.000 0.620 199 A CB -1.025 18.021 19.000 0.076 0.000 0.822 199 A HN 0.573 nan 8.150 nan 0.000 0.443 200 Y N 0.710 121.038 120.300 0.047 0.000 2.165 200 Y HA -0.172 4.379 4.550 0.001 0.000 0.286 200 Y C 2.608 178.561 175.900 0.088 0.000 1.155 200 Y CA 1.546 59.704 58.100 0.097 0.000 1.164 200 Y CB -0.422 38.101 38.460 0.104 0.000 0.978 200 Y HN 0.315 nan 8.280 nan 0.000 0.513 201 A N 0.196 123.038 122.820 0.038 0.000 1.873 201 A HA -0.164 4.156 4.320 0.001 0.000 0.215 201 A C 2.201 179.725 177.584 -0.100 0.000 1.186 201 A CA 1.846 53.824 52.037 -0.098 0.000 0.616 201 A CB -0.551 18.267 19.000 -0.303 0.000 0.823 201 A HN 0.512 nan 8.150 nan 0.000 0.442 202 K N -0.162 120.180 120.400 -0.097 0.000 2.026 202 K HA -0.111 4.210 4.320 0.001 0.000 0.208 202 K C 2.007 178.554 176.600 -0.090 0.000 1.048 202 K CA 1.517 57.757 56.287 -0.080 0.000 0.929 202 K CB -0.160 32.302 32.500 -0.063 0.000 0.713 202 K HN 0.302 nan 8.250 nan 0.000 0.439 203 K N 0.040 120.377 120.400 -0.104 0.000 2.360 203 K HA -0.148 4.173 4.320 0.001 0.000 0.201 203 K C 1.138 177.566 176.600 -0.287 0.000 1.046 203 K CA 1.204 57.388 56.287 -0.172 0.000 0.945 203 K CB -0.057 32.340 32.500 -0.173 0.000 0.750 203 K HN 0.302 nan 8.250 nan 0.000 0.464 204 H N -0.335 118.578 119.070 -0.261 0.000 2.586 204 H HA 0.198 4.755 4.556 0.001 0.000 0.273 204 H C -0.213 175.015 175.328 -0.167 0.000 0.997 204 H CA -0.071 55.830 56.048 -0.245 0.000 1.177 204 H CB 0.317 29.877 29.762 -0.337 0.000 1.471 204 H HN 0.159 nan 8.280 nan 0.000 0.538 205 N N 0.353 119.017 118.700 -0.060 0.000 2.754 205 N HA -0.166 4.574 4.740 0.001 0.000 0.248 205 N C -0.707 174.772 175.510 -0.051 0.000 1.093 205 N CA 0.324 53.336 53.050 -0.064 0.000 0.699 205 N CB -1.153 37.288 38.487 -0.078 0.000 1.016 205 N HN 0.046 nan 8.380 nan 0.000 0.552 206 V N 1.559 121.448 119.914 -0.041 0.000 2.655 206 V HA -0.022 4.098 4.120 0.001 0.000 0.300 206 V C 1.091 177.164 176.094 -0.034 0.000 1.044 206 V CA 0.020 62.300 62.300 -0.033 0.000 1.095 206 V CB 0.806 32.609 31.823 -0.034 0.000 0.952 206 V HN 0.204 nan 8.190 nan 0.000 0.485 207 N N 5.506 124.201 118.700 -0.008 0.000 2.421 207 N HA 0.249 4.989 4.740 0.001 0.000 0.260 207 N C -0.543 174.966 175.510 -0.002 0.000 1.173 207 N CA 0.053 53.105 53.050 0.003 0.000 0.960 207 N CB 0.680 39.234 38.487 0.113 0.000 1.273 207 N HN 0.529 nan 8.380 nan 0.000 0.497 208 I N 3.293 123.783 120.570 -0.133 0.000 2.297 208 I HA 0.125 4.296 4.170 0.001 0.000 0.291 208 I C 0.260 176.212 176.117 -0.276 0.000 1.033 208 I CA -0.444 60.802 61.300 -0.090 0.000 1.253 208 I CB 0.489 38.485 38.000 -0.005 0.000 1.396 208 I HN 0.238 nan 8.210 nan 0.000 0.476 209 H N 5.019 124.064 119.070 -0.041 0.000 2.595 209 H HA 0.265 4.822 4.556 0.001 0.000 0.313 209 H C 0.257 175.549 175.328 -0.059 0.000 1.023 209 H CA -0.522 55.496 56.048 -0.049 0.000 1.218 209 H CB 1.420 31.145 29.762 -0.062 0.000 1.403 209 H HN 0.579 nan 8.280 nan 0.000 0.477 215 R N 1.826 122.327 120.500 0.003 0.000 2.096 215 R HA -0.046 4.295 4.340 0.001 0.000 0.235 215 R C 1.656 177.961 176.300 0.009 0.000 1.127 215 R CA 1.433 57.538 56.100 0.008 0.000 0.968 215 R CB -0.237 30.067 30.300 0.008 0.000 0.861 215 R HN 0.519 nan 8.270 nan 0.000 0.440 216 E N 0.541 120.745 120.200 0.006 0.000 2.028 216 E HA -0.125 4.226 4.350 0.001 0.000 0.190 216 E C 1.840 178.442 176.600 0.004 0.000 0.984 216 E CA 1.045 57.448 56.400 0.005 0.000 0.800 216 E CB 0.068 29.770 29.700 0.004 0.000 0.758 216 E HN 0.339 nan 8.360 nan 0.000 0.448 217 K N -0.192 120.211 120.400 0.006 0.000 2.262 217 K HA 0.138 4.458 4.320 0.001 0.000 0.200 217 K C 0.697 177.291 176.600 -0.009 0.000 1.049 217 K CA 0.540 56.827 56.287 0.001 0.000 0.979 217 K CB 0.655 33.161 32.500 0.009 0.000 0.773 217 K HN 0.162 nan 8.250 nan 0.000 0.474 218 G N 1.341 110.136 108.800 -0.007 0.000 2.788 218 G HA2 -0.180 3.781 3.960 0.001 0.000 0.686 218 G HA3 -0.180 3.781 3.960 0.001 0.000 0.686 218 G C -0.088 174.797 174.900 -0.025 0.000 1.147 218 G CA -0.558 44.533 45.100 -0.014 0.000 0.755 218 G HN 0.055 nan 8.290 nan 0.000 0.634 219 L N 2.416 123.628 121.223 -0.018 0.000 2.005 219 L HA 0.084 4.425 4.340 0.001 0.000 0.207 219 L C 2.892 179.733 176.870 -0.048 0.000 1.072 219 L CA 2.054 56.886 54.840 -0.014 0.000 0.744 219 L CB -0.610 41.467 42.059 0.030 0.000 0.895 219 L HN 0.720 nan 8.230 nan 0.000 0.433 220 I N 0.253 120.777 120.570 -0.077 0.000 2.179 220 I HA -0.173 3.998 4.170 0.001 0.000 0.242 220 I C -0.040 175.965 176.117 -0.187 0.000 1.088 220 I CA 1.471 62.667 61.300 -0.173 0.000 1.357 220 I CB -2.663 35.190 38.000 -0.245 0.000 1.051 220 I HN 0.238 nan 8.210 nan 0.000 0.409 221 P HA -0.103 nan 4.420 nan 0.000 0.216 221 P C 1.742 178.990 177.300 -0.087 0.000 1.150 221 P CA 1.604 64.643 63.100 -0.102 0.000 0.837 221 P CB -0.184 31.478 31.700 -0.064 0.000 0.786 222 T N -0.544 113.956 114.554 -0.090 0.000 2.746 222 T HA -0.114 4.237 4.350 0.001 0.000 0.267 222 T C 1.783 176.362 174.700 -0.202 0.000 1.039 222 T CA 1.101 63.127 62.100 -0.123 0.000 1.142 222 T CB -0.892 67.900 68.868 -0.127 0.000 0.866 222 T HN 0.076 nan 8.240 nan 0.000 0.444 223 I N 0.653 121.125 120.570 -0.163 0.000 2.179 223 I HA -0.149 4.022 4.170 0.001 0.000 0.242 223 I C 2.469 178.560 176.117 -0.044 0.000 1.088 223 I CA 1.325 62.556 61.300 -0.115 0.000 1.357 223 I CB -0.227 37.760 38.000 -0.022 0.000 1.051 223 I HN 0.131 nan 8.210 nan 0.000 0.409 224 K N 0.154 120.518 120.400 -0.061 0.000 2.442 224 K HA -0.206 4.114 4.320 0.001 0.000 0.198 224 K C 1.862 178.464 176.600 0.004 0.000 1.042 224 K CA 0.915 57.198 56.287 -0.007 0.000 0.958 224 K CB -0.029 32.427 32.500 -0.074 0.000 0.766 224 K HN 0.383 nan 8.250 nan 0.000 0.474 225 E N 0.287 120.475 120.200 -0.021 0.000 2.216 225 E HA -0.082 4.269 4.350 0.001 0.000 0.192 225 E C 1.585 178.195 176.600 0.017 0.000 0.973 225 E CA 0.446 56.848 56.400 0.002 0.000 0.851 225 E CB 0.289 29.994 29.700 0.008 0.000 0.804 225 E HN 0.121 nan 8.360 nan 0.000 0.477 226 I N -0.082 120.483 120.570 -0.008 0.000 3.616 226 I HA 0.045 4.216 4.170 0.001 0.000 0.296 226 I C 1.649 177.781 176.117 0.025 0.000 1.226 226 I CA 0.128 61.442 61.300 0.024 0.000 1.394 226 I CB 0.159 38.184 38.000 0.041 0.000 1.171 226 I HN 0.162 nan 8.210 nan 0.000 0.442 227 L N 2.318 123.547 121.223 0.011 0.000 1.970 227 L HA -0.051 4.290 4.340 0.001 0.000 0.212 227 L C -0.645 176.249 176.870 0.039 0.000 1.071 227 L CA 2.534 57.393 54.840 0.032 0.000 0.751 227 L CB -1.982 40.114 42.059 0.060 0.000 0.889 227 L HN 0.106 nan 8.230 nan 0.000 0.432 228 P HA -0.195 nan 4.420 nan 0.000 0.216 228 P C 2.036 179.354 177.300 0.030 0.000 1.157 228 P CA 1.974 65.096 63.100 0.035 0.000 0.880 228 P CB -0.130 31.593 31.700 0.039 0.000 0.791 229 V N -0.279 119.657 119.914 0.037 0.000 2.215 229 V HA -0.257 3.863 4.120 0.001 0.000 0.246 229 V C 2.500 178.626 176.094 0.053 0.000 1.047 229 V CA 2.264 64.589 62.300 0.042 0.000 0.999 229 V CB -1.514 30.338 31.823 0.048 0.000 0.635 229 V HN -0.063 nan 8.190 nan 0.000 0.450 230 V N -0.564 119.393 119.914 0.071 0.000 2.370 230 V HA -0.400 3.721 4.120 0.001 0.000 0.252 230 V C 2.459 178.583 176.094 0.051 0.000 1.068 230 V CA 2.470 64.831 62.300 0.102 0.000 1.061 230 V CB -0.780 31.112 31.823 0.114 0.000 0.656 230 V HN 0.624 nan 8.190 nan 0.000 0.455 231 Q N -0.588 119.227 119.800 0.026 0.000 2.181 231 Q HA -0.253 4.088 4.340 0.001 0.000 0.205 231 Q C 1.578 177.560 176.000 -0.030 0.000 0.980 231 Q CA 1.914 57.713 55.803 -0.006 0.000 0.862 231 Q CB -0.045 28.690 28.738 -0.005 0.000 0.905 231 Q HN 0.668 nan 8.270 nan 0.000 0.429 232 D N -0.555 119.837 120.400 -0.013 0.000 2.349 232 D HA -0.043 4.598 4.640 0.001 0.000 0.215 232 D C 0.292 176.577 176.300 -0.025 0.000 1.016 232 D CA 0.644 54.631 54.000 -0.023 0.000 0.870 232 D CB 0.263 41.058 40.800 -0.008 0.000 0.917 232 D HN 0.367 nan 8.370 nan 0.000 0.524 233 K N -0.025 120.364 120.400 -0.019 0.000 2.514 233 K HA 0.181 4.502 4.320 0.001 0.000 0.207 233 K C 0.126 176.630 176.600 -0.159 0.000 1.035 233 K CA -0.250 56.020 56.287 -0.029 0.000 1.113 233 K CB 0.348 32.895 32.500 0.080 0.000 0.846 233 K HN -0.002 nan 8.250 nan 0.000 0.491 234 T N -3.053 111.403 114.554 -0.162 0.000 2.864 234 T HA 0.272 4.622 4.350 0.001 0.000 0.299 234 T C -0.385 174.214 174.700 -0.169 0.000 1.166 234 T CA -0.752 61.224 62.100 -0.207 0.000 1.007 234 T CB 1.914 70.657 68.868 -0.209 0.000 1.219 234 T HN -0.156 nan 8.240 nan 0.000 0.506 235 D N -0.271 120.031 120.400 -0.165 0.000 2.216 235 D HA 0.300 4.941 4.640 0.001 0.000 0.208 235 D C -0.184 175.739 176.300 -0.629 0.000 0.960 235 D CA 1.013 54.810 54.000 -0.338 0.000 0.861 235 D CB 0.104 40.791 40.800 -0.189 0.000 0.985 235 D HN 0.499 nan 8.370 nan 0.000 0.493 236 F N -0.324 119.608 119.950 -0.030 0.000 2.626 236 F HA 0.421 4.948 4.527 0.001 0.000 0.311 236 F C -0.357 175.453 175.800 0.017 0.000 1.088 236 F CA -1.420 56.576 58.000 -0.006 0.000 0.949 236 F CB 2.042 41.043 39.000 0.003 0.000 1.322 236 F HN -0.319 nan 8.300 nan 0.000 0.461 237 I N 0.042 120.761 120.570 0.248 0.000 2.569 237 I HA 0.698 4.869 4.170 0.001 0.000 0.296 237 I C -1.910 174.350 176.117 0.239 0.000 1.028 237 I CA -0.726 60.689 61.300 0.191 0.000 1.082 237 I CB 2.422 40.485 38.000 0.105 0.000 1.264 237 I HN 0.566 nan 8.210 nan 0.000 0.429 238 F N 6.376 126.372 119.950 0.076 0.000 2.540 238 F HA 0.692 5.220 4.527 0.001 0.000 0.317 238 F C -1.177 174.676 175.800 0.089 0.000 1.104 238 F CA -0.824 57.211 58.000 0.057 0.000 0.913 238 F CB 1.754 40.780 39.000 0.043 0.000 1.170 238 F HN 0.359 nan 8.300 nan 0.000 0.450 239 I N 4.646 124.877 120.570 -0.565 0.000 2.330 239 I HA 0.250 4.421 4.170 0.001 0.000 0.289 239 I C -0.354 175.568 176.117 -0.325 0.000 1.001 239 I CA -0.555 60.596 61.300 -0.249 0.000 1.193 239 I CB 1.497 39.427 38.000 -0.117 0.000 1.345 239 I HN 0.498 nan 8.210 nan 0.000 0.461 240 S N 6.086 121.839 115.700 0.089 0.000 2.448 240 S HA 0.458 4.929 4.470 0.001 0.000 0.320 240 S C -0.473 174.291 174.600 0.273 0.000 1.071 240 S CA -0.498 57.843 58.200 0.236 0.000 1.113 240 S CB 0.628 64.120 63.200 0.486 0.000 0.972 240 S HN 0.343 nan 8.310 nan 0.000 0.465 241 V N 6.079 126.105 119.914 0.186 0.000 2.318 241 V HA 0.322 4.442 4.120 0.001 0.000 0.271 241 V C 0.340 176.525 176.094 0.153 0.000 1.030 241 V CA -0.752 61.647 62.300 0.165 0.000 0.844 241 V CB 1.091 32.913 31.823 -0.001 0.000 1.015 241 V HN 0.831 nan 8.190 nan 0.000 0.460 245 V N 0.699 120.635 119.914 0.038 0.000 2.626 245 V HA 0.180 4.300 4.120 0.001 0.000 0.252 245 V C 0.886 176.952 176.094 -0.046 0.000 1.067 245 V CA 0.952 63.254 62.300 0.004 0.000 1.081 245 V CB -0.311 31.563 31.823 0.085 0.000 0.686 245 V HN 0.272 nan 8.190 nan 0.000 0.468 246 L N 1.096 122.298 121.223 -0.035 0.000 2.439 246 L HA 0.219 4.560 4.340 0.001 0.000 0.269 246 L C 0.341 177.157 176.870 -0.090 0.000 1.179 246 L CA -0.123 54.671 54.840 -0.076 0.000 0.828 246 L CB 0.224 42.282 42.059 -0.002 0.000 1.106 246 L HN 0.197 nan 8.230 nan 0.000 0.467 247 D N 0.990 121.270 120.400 -0.200 0.000 2.506 247 D HA -0.087 4.554 4.640 0.001 0.000 0.234 247 D C 1.210 177.524 176.300 0.024 0.000 1.143 247 D CA 0.216 54.129 54.000 -0.146 0.000 0.871 247 D CB 0.847 41.476 40.800 -0.286 0.000 1.190 247 D HN 0.558 nan 8.370 nan 0.000 0.459 248 Q N 1.615 121.439 119.800 0.041 0.000 2.197 248 Q HA -0.253 4.088 4.340 0.001 0.000 0.207 248 Q C 1.574 177.641 176.000 0.111 0.000 0.984 248 Q CA 1.723 57.569 55.803 0.072 0.000 0.869 248 Q CB -0.408 28.364 28.738 0.058 0.000 0.906 248 Q HN 0.469 nan 8.270 nan 0.000 0.426 249 S N -0.201 115.596 115.700 0.162 0.000 2.447 249 S HA -0.144 4.326 4.470 0.001 0.000 0.233 249 S C 1.519 176.256 174.600 0.228 0.000 1.006 249 S CA 1.009 59.325 58.200 0.194 0.000 0.957 249 S CB -0.481 62.864 63.200 0.242 0.000 0.773 249 S HN 0.564 nan 8.310 nan 0.000 0.507 250 H N 0.512 119.631 119.070 0.081 0.000 2.639 250 H HA 0.487 5.043 4.556 0.001 0.000 0.267 250 H C 0.579 175.938 175.328 0.052 0.000 0.958 250 H CA 0.505 56.599 56.048 0.076 0.000 1.221 250 H CB 0.503 30.332 29.762 0.111 0.000 1.446 250 H HN 0.512 nan 8.280 nan 0.000 0.512 251 A N 1.586 124.502 122.820 0.160 0.000 3.159 251 A HA 0.278 4.599 4.320 0.001 0.000 0.330 251 A C -2.177 175.464 177.584 0.095 0.000 1.032 251 A CA -1.158 50.944 52.037 0.108 0.000 0.841 251 A CB 0.374 19.428 19.000 0.090 0.000 1.093 251 A HN 0.004 nan 8.150 nan 0.000 0.478 252 P HA 0.032 nan 4.420 nan 0.000 0.237 252 P C 1.184 178.540 177.300 0.093 0.000 1.178 252 P CA 1.382 64.537 63.100 0.091 0.000 0.766 252 P CB 0.305 32.063 31.700 0.097 0.000 0.876 253 G N -1.532 107.323 108.800 0.092 0.000 3.337 253 G HA2 0.095 4.055 3.960 0.001 0.000 0.246 253 G HA3 0.095 4.055 3.960 0.001 0.000 0.246 253 G C -0.035 174.913 174.900 0.080 0.000 1.131 253 G CA -0.009 45.142 45.100 0.085 0.000 0.773 253 G HN 0.230 nan 8.290 nan 0.000 0.544 254 C N 0.374 119.724 119.300 0.082 0.000 2.405 254 C HA 0.362 4.822 4.460 0.001 0.000 0.365 254 C C -0.544 174.496 174.990 0.083 0.000 1.233 254 C CA -1.063 58.005 59.018 0.084 0.000 2.230 254 C CB 2.227 30.023 27.740 0.092 0.000 2.443 254 C HN 0.221 nan 8.230 nan 0.000 0.556 255 P HA -0.081 nan 4.420 nan 0.000 0.215 255 P C 0.259 177.608 177.300 0.082 0.000 1.157 255 P CA 1.332 64.475 63.100 0.072 0.000 0.868 255 P CB 0.106 31.841 31.700 0.058 0.000 0.788 256 A N 0.367 123.249 122.820 0.102 0.000 2.910 256 A HA 0.391 4.712 4.320 0.001 0.000 0.316 256 A C 0.420 178.087 177.584 0.139 0.000 1.493 256 A CA -0.614 51.503 52.037 0.133 0.000 1.150 256 A CB -1.454 17.658 19.000 0.187 0.000 1.159 256 A HN 0.185 nan 8.150 nan 0.000 0.526 257 I N -0.550 120.080 120.570 0.100 0.000 2.499 257 I HA 0.911 5.081 4.170 0.001 0.000 0.296 257 I C 0.405 176.564 176.117 0.071 0.000 0.992 257 I CA -0.539 60.809 61.300 0.081 0.000 1.297 257 I CB 1.805 39.847 38.000 0.070 0.000 1.410 257 I HN 0.401 nan 8.210 nan 0.000 0.507 258 G N 3.977 112.809 108.800 0.052 0.000 2.608 258 G HA2 0.593 4.554 3.960 0.001 0.000 0.291 258 G HA3 0.593 4.554 3.960 0.001 0.000 0.291 258 G C -3.292 171.622 174.900 0.024 0.000 1.425 258 G CA -1.064 44.061 45.100 0.042 0.000 0.787 258 G HN 0.511 nan 8.290 nan 0.000 0.484 259 P HA 0.443 nan 4.420 nan 0.000 0.277 259 P C 0.616 177.913 177.300 -0.004 0.000 1.240 259 P CA 1.020 64.132 63.100 0.020 0.000 0.798 259 P CB 1.441 33.161 31.700 0.033 0.000 0.979 260 G N 0.184 108.962 108.800 -0.037 0.000 2.215 260 G HA2 -0.005 3.956 3.960 0.001 0.000 0.198 260 G HA3 -0.005 3.956 3.960 0.001 0.000 0.198 260 G C 0.281 175.089 174.900 -0.153 0.000 1.047 260 G CA -0.317 44.743 45.100 -0.067 0.000 0.747 260 G HN 0.872 nan 8.290 nan 0.000 0.495 261 G N -1.224 107.418 108.800 -0.263 0.000 2.753 261 G HA2 0.756 4.716 3.960 0.001 0.000 0.285 261 G HA3 0.756 4.716 3.960 0.001 0.000 0.285 261 G C 0.461 175.049 174.900 -0.520 0.000 1.344 261 G CA -1.156 43.763 45.100 -0.300 0.000 1.050 261 G HN 0.581 nan 8.290 nan 0.000 0.532 262 L N -0.531 120.466 121.223 -0.376 0.000 2.473 262 L HA 0.219 4.560 4.340 0.001 0.000 0.268 262 L C -0.431 176.064 176.870 -0.625 0.000 1.215 262 L CA -0.180 54.425 54.840 -0.392 0.000 0.823 262 L CB 0.331 42.299 42.059 -0.150 0.000 1.099 262 L HN 0.435 nan 8.230 nan 0.000 0.483 263 Y N -0.667 119.499 120.300 -0.224 0.000 2.453 263 Y HA 0.144 4.695 4.550 0.001 0.000 0.326 263 Y C 1.540 177.366 175.900 -0.123 0.000 1.186 263 Y CA -0.673 57.181 58.100 -0.411 0.000 1.200 263 Y CB 1.482 39.682 38.460 -0.433 0.000 1.247 263 Y HN 0.565 nan 8.280 nan 0.000 0.482 264 T N -0.098 114.605 114.554 0.249 0.000 2.708 264 T HA -0.196 4.155 4.350 0.001 0.000 0.266 264 T C 1.256 175.974 174.700 0.030 0.000 1.037 264 T CA 1.911 64.095 62.100 0.140 0.000 1.146 264 T CB -0.343 68.627 68.868 0.170 0.000 0.865 264 T HN 0.802 nan 8.240 nan 0.000 0.435 265 D N 1.400 121.833 120.400 0.054 0.000 2.178 265 D HA -0.143 4.497 4.640 0.001 0.000 0.201 265 D C 1.854 178.128 176.300 -0.043 0.000 0.980 265 D CA 1.088 55.075 54.000 -0.023 0.000 0.842 265 D CB -0.573 40.232 40.800 0.007 0.000 0.948 265 D HN 0.536 nan 8.370 nan 0.000 0.472 266 E N -0.340 119.861 120.200 0.001 0.000 2.051 266 E HA -0.163 4.188 4.350 0.001 0.000 0.192 266 E C 2.020 178.591 176.600 -0.047 0.000 0.991 266 E CA 0.588 56.985 56.400 -0.006 0.000 0.799 266 E CB -0.165 29.553 29.700 0.030 0.000 0.748 266 E HN 0.238 nan 8.360 nan 0.000 0.449 267 L N 0.815 121.987 121.223 -0.086 0.000 2.083 267 L HA -0.124 4.216 4.340 0.001 0.000 0.209 267 L C 2.071 178.808 176.870 -0.221 0.000 1.083 267 L CA 1.493 56.219 54.840 -0.191 0.000 0.752 267 L CB -0.311 41.612 42.059 -0.226 0.000 0.899 267 L HN 0.239 nan 8.230 nan 0.000 0.433 268 L N -0.866 120.232 121.223 -0.209 0.000 2.093 268 L HA -0.171 4.169 4.340 0.001 0.000 0.208 268 L C 2.538 179.255 176.870 -0.255 0.000 1.085 268 L CA 1.212 55.855 54.840 -0.328 0.000 0.755 268 L CB -0.493 41.215 42.059 -0.585 0.000 0.904 268 L HN 0.280 nan 8.230 nan 0.000 0.435 269 E N 0.319 120.427 120.200 -0.153 0.000 2.072 269 E HA -0.161 4.190 4.350 0.001 0.000 0.191 269 E C 2.177 178.805 176.600 0.045 0.000 0.985 269 E CA 1.322 57.704 56.400 -0.031 0.000 0.801 269 E CB -0.093 29.598 29.700 -0.016 0.000 0.750 269 E HN 0.379 nan 8.360 nan 0.000 0.452 270 A N -0.186 122.653 122.820 0.031 0.000 1.933 270 A HA -0.125 4.196 4.320 0.001 0.000 0.218 270 A C 2.401 180.093 177.584 0.179 0.000 1.175 270 A CA 1.465 53.587 52.037 0.141 0.000 0.628 270 A CB -0.540 18.590 19.000 0.215 0.000 0.814 270 A HN 0.187 nan 8.150 nan 0.000 0.444 271 V N 0.169 120.099 119.914 0.028 0.000 2.379 271 V HA -0.213 3.908 4.120 0.001 0.000 0.245 271 V C 2.511 178.655 176.094 0.082 0.000 1.044 271 V CA 2.140 64.453 62.300 0.022 0.000 1.036 271 V CB -0.570 31.198 31.823 -0.093 0.000 0.664 271 V HN 0.591 nan 8.190 nan 0.000 0.453 272 K N -0.697 119.769 120.400 0.110 0.000 2.057 272 K HA -0.242 4.078 4.320 0.001 0.000 0.207 272 K C 2.246 178.920 176.600 0.124 0.000 1.049 272 K CA 1.990 58.356 56.287 0.132 0.000 0.931 272 K CB -0.287 32.328 32.500 0.191 0.000 0.714 272 K HN 0.557 nan 8.250 nan 0.000 0.440 273 Y N 1.301 121.633 120.300 0.053 0.000 2.200 273 Y HA -0.160 4.390 4.550 0.001 0.000 0.290 273 Y C 1.856 177.784 175.900 0.048 0.000 1.137 273 Y CA 1.520 59.649 58.100 0.047 0.000 1.163 273 Y CB -0.107 38.379 38.460 0.044 0.000 0.988 273 Y HN -0.010 nan 8.280 nan 0.000 0.518 274 I N -0.001 120.598 120.570 0.048 0.000 2.286 274 I HA -0.222 3.949 4.170 0.001 0.000 0.245 274 I C 2.503 178.577 176.117 -0.071 0.000 1.104 274 I CA 1.127 62.409 61.300 -0.029 0.000 1.397 274 I CB -0.659 37.413 38.000 0.119 0.000 1.072 274 I HN 0.269 nan 8.210 nan 0.000 0.417 275 A N -0.163 122.643 122.820 -0.024 0.000 2.225 275 A HA -0.182 4.139 4.320 0.001 0.000 0.215 275 A C 2.152 179.706 177.584 -0.050 0.000 1.164 275 A CA 1.163 53.183 52.037 -0.029 0.000 0.710 275 A CB -0.493 18.503 19.000 -0.006 0.000 0.780 275 A HN 0.503 nan 8.150 nan 0.000 0.473 276 Q N -0.593 119.148 119.800 -0.099 0.000 2.354 276 Q HA -0.003 4.338 4.340 0.001 0.000 0.203 276 Q C 0.269 176.195 176.000 -0.124 0.000 0.933 276 Q CA 0.143 55.884 55.803 -0.104 0.000 0.901 276 Q CB 0.112 28.765 28.738 -0.142 0.000 1.007 276 Q HN 0.641 nan 8.270 nan 0.000 0.495 277 Q N 1.458 121.160 119.800 -0.163 0.000 2.417 277 Q HA 0.167 4.508 4.340 0.001 0.000 0.241 277 Q C -2.131 173.826 176.000 -0.072 0.000 1.008 277 Q CA -1.484 54.236 55.803 -0.139 0.000 0.901 277 Q CB -0.336 28.315 28.738 -0.146 0.000 1.259 277 Q HN 0.116 nan 8.270 nan 0.000 0.489 278 P HA 0.057 nan 4.420 nan 0.000 0.271 278 P C -0.769 176.514 177.300 -0.029 0.000 1.218 278 P CA -0.046 63.027 63.100 -0.045 0.000 0.780 278 P CB 0.323 31.986 31.700 -0.061 0.000 0.901 279 N N -1.261 117.448 118.700 0.015 0.000 2.776 279 N HA -0.127 4.613 4.740 0.001 0.000 0.249 279 N C -0.564 175.073 175.510 0.212 0.000 1.111 279 N CA 0.461 53.578 53.050 0.113 0.000 0.711 279 N CB -2.122 36.273 38.487 -0.153 0.000 1.065 279 N HN 0.156 nan 8.380 nan 0.000 0.556 280 V N 0.480 120.460 119.914 0.109 0.000 2.421 280 V HA 0.294 4.414 4.120 0.001 0.000 0.271 280 V C 1.590 177.734 176.094 0.082 0.000 1.031 280 V CA 0.765 63.114 62.300 0.082 0.000 1.032 280 V CB 0.793 32.622 31.823 0.010 0.000 1.009 280 V HN 0.505 nan 8.190 nan 0.000 0.477 281 A N 4.214 127.099 122.820 0.108 0.000 2.123 281 A HA 0.582 4.903 4.320 0.001 0.000 0.214 281 A C 1.118 178.669 177.584 -0.056 0.000 1.152 281 A CA 0.928 52.955 52.037 -0.017 0.000 0.728 281 A CB -0.063 18.887 19.000 -0.083 0.000 0.814 281 A HN 1.259 nan 8.150 nan 0.000 0.464 282 G N -1.835 106.940 108.800 -0.043 0.000 2.320 282 G HA2 0.429 4.389 3.960 0.001 0.000 0.297 282 G HA3 0.429 4.389 3.960 0.001 0.000 0.297 282 G C -1.509 173.095 174.900 -0.493 0.000 1.344 282 G CA -0.041 44.962 45.100 -0.162 0.000 0.851 282 G HN 0.721 nan 8.290 nan 0.000 0.567 283 I N -0.077 120.200 120.570 -0.489 0.000 2.775 283 I HA 0.679 4.850 4.170 0.001 0.000 0.295 283 I C -1.177 174.753 176.117 -0.311 0.000 1.287 283 I CA -0.832 60.136 61.300 -0.554 0.000 1.029 283 I CB 2.177 40.020 38.000 -0.263 0.000 1.282 283 I HN 0.885 nan 8.210 nan 0.000 0.426 284 E N 7.247 127.306 120.200 -0.235 0.000 2.317 284 E HA 0.625 4.975 4.350 0.001 0.000 0.270 284 E C -1.661 174.966 176.600 0.045 0.000 0.885 284 E CA -0.920 55.497 56.400 0.029 0.000 0.760 284 E CB 2.839 32.680 29.700 0.236 0.000 1.227 284 E HN 0.524 nan 8.360 nan 0.000 0.434 285 I N 2.329 122.941 120.570 0.070 0.000 2.418 285 I HA 0.376 4.547 4.170 0.001 0.000 0.287 285 I C -0.417 175.758 176.117 0.096 0.000 1.008 285 I CA -1.162 60.181 61.300 0.072 0.000 1.104 285 I CB 1.775 39.806 38.000 0.052 0.000 1.264 285 I HN 0.519 nan 8.210 nan 0.000 0.438 286 V N 1.925 121.906 119.914 0.111 0.000 3.074 286 V HA 0.666 4.787 4.120 0.001 0.000 0.314 286 V C 0.088 176.247 176.094 0.107 0.000 1.117 286 V CA -0.558 61.811 62.300 0.115 0.000 1.014 286 V CB 1.881 33.789 31.823 0.141 0.000 1.057 286 V HN 0.821 nan 8.190 nan 0.000 0.438 287 E N -0.799 119.460 120.200 0.098 0.000 3.303 287 E HA -0.137 4.213 4.350 0.001 0.000 0.302 287 E C -0.163 176.489 176.600 0.087 0.000 0.902 287 E CA 0.816 57.272 56.400 0.093 0.000 1.042 287 E CB -1.538 28.228 29.700 0.110 0.000 1.528 287 E HN 0.765 nan 8.360 nan 0.000 0.424 288 V N 1.543 121.508 119.914 0.084 0.000 2.488 288 V HA 0.246 4.367 4.120 0.001 0.000 0.277 288 V C 0.514 176.659 176.094 0.084 0.000 1.046 288 V CA -0.029 62.320 62.300 0.083 0.000 0.986 288 V CB 1.564 33.437 31.823 0.083 0.000 0.989 288 V HN 0.061 nan 8.190 nan 0.000 0.475 289 D N 6.667 127.115 120.400 0.080 0.000 2.420 289 D HA 0.376 5.017 4.640 0.001 0.000 0.255 289 D C -1.957 174.387 176.300 0.072 0.000 1.185 289 D CA -2.018 52.031 54.000 0.082 0.000 0.904 289 D CB 2.380 43.218 40.800 0.064 0.000 1.102 289 D HN 0.180 nan 8.370 nan 0.000 0.534 290 P HA -0.101 nan 4.420 nan 0.000 0.221 290 P C 1.302 178.596 177.300 -0.009 0.000 1.145 290 P CA 1.123 64.244 63.100 0.035 0.000 0.795 290 P CB 0.037 31.761 31.700 0.038 0.000 0.775 291 T N -3.765 110.784 114.554 -0.009 0.000 3.085 291 T HA 0.020 4.371 4.350 0.001 0.000 0.263 291 T C 1.383 176.094 174.700 0.018 0.000 1.127 291 T CA 0.683 62.764 62.100 -0.031 0.000 1.103 291 T CB -0.921 67.932 68.868 -0.025 0.000 0.921 291 T HN 0.084 nan 8.240 nan 0.000 0.510 292 L N 0.282 121.530 121.223 0.041 0.000 2.640 292 L HA 0.408 4.748 4.340 0.001 0.000 0.230 292 L C 0.650 177.563 176.870 0.073 0.000 1.123 292 L CA -0.366 54.511 54.840 0.061 0.000 0.900 292 L CB 0.079 42.180 42.059 0.070 0.000 1.146 292 L HN 0.170 nan 8.230 nan 0.000 0.484 293 D N 0.090 120.526 120.400 0.060 0.000 2.348 293 D HA 0.142 4.783 4.640 0.001 0.000 0.249 293 D C -0.843 175.524 176.300 0.112 0.000 1.110 293 D CA -0.297 53.753 54.000 0.083 0.000 0.967 293 D CB 1.200 42.032 40.800 0.052 0.000 1.139 293 D HN -0.137 nan 8.370 nan 0.000 0.466 294 F N 2.562 122.518 119.950 0.010 0.000 2.410 294 F HA 0.334 4.861 4.527 0.001 0.000 0.349 294 F C 1.301 177.099 175.800 -0.003 0.000 1.117 294 F CA -0.392 57.609 58.000 0.002 0.000 1.104 294 F CB 0.479 39.480 39.000 0.001 0.000 1.122 294 F HN 0.481 nan 8.300 nan 0.000 0.483 295 R N 1.536 121.608 120.500 -0.713 0.000 3.772 295 R HA -0.302 4.039 4.340 0.001 0.000 0.480 295 R C -0.708 175.493 176.300 -0.166 0.000 0.241 295 R CA 2.037 57.876 56.100 -0.434 0.000 1.508 295 R CB -1.384 28.669 30.300 -0.411 0.000 0.956 295 R HN 0.831 nan 8.270 nan 0.000 0.583 299 S N 1.640 117.385 115.700 0.075 0.000 2.387 299 S HA 0.013 4.484 4.470 0.001 0.000 0.226 299 S C 2.043 176.705 174.600 0.103 0.000 1.026 299 S CA 0.910 59.159 58.200 0.083 0.000 0.972 299 S CB -0.104 63.141 63.200 0.075 0.000 0.814 299 S HN 0.388 nan 8.310 nan 0.000 0.477 300 R N 1.291 121.854 120.500 0.106 0.000 2.096 300 R HA 0.004 4.345 4.340 0.001 0.000 0.235 300 R C 2.463 178.882 176.300 0.199 0.000 1.127 300 R CA 1.251 57.446 56.100 0.160 0.000 0.968 300 R CB -0.413 29.957 30.300 0.116 0.000 0.861 300 R HN 0.387 nan 8.270 nan 0.000 0.440 301 A N 0.979 123.864 122.820 0.108 0.000 1.930 301 A HA -0.028 4.292 4.320 0.001 0.000 0.217 301 A C 2.299 179.956 177.584 0.122 0.000 1.175 301 A CA 1.479 53.569 52.037 0.088 0.000 0.627 301 A CB -0.443 18.590 19.000 0.054 0.000 0.815 301 A HN 0.380 nan 8.150 nan 0.000 0.443 302 A N -0.123 122.762 122.820 0.107 0.000 1.897 302 A HA 0.270 4.591 4.320 0.001 0.000 0.215 302 A C 2.476 180.120 177.584 0.101 0.000 1.181 302 A CA 1.670 53.760 52.037 0.088 0.000 0.620 302 A CB -0.969 18.076 19.000 0.075 0.000 0.821 302 A HN 1.002 nan 8.150 nan 0.000 0.443 303 A N -0.588 122.307 122.820 0.124 0.000 1.917 303 A HA -0.236 4.085 4.320 0.001 0.000 0.219 303 A C 1.966 179.587 177.584 0.061 0.000 1.182 303 A CA 2.180 54.271 52.037 0.090 0.000 0.633 303 A CB -0.862 18.197 19.000 0.099 0.000 0.819 303 A HN 0.665 nan 8.150 nan 0.000 0.448 304 H N -1.382 117.737 119.070 0.081 0.000 2.428 304 H HA 0.026 4.582 4.556 0.001 0.000 0.296 304 H C 2.055 177.480 175.328 0.161 0.000 1.062 304 H CA 1.222 57.353 56.048 0.138 0.000 1.350 304 H CB -0.164 29.682 29.762 0.139 0.000 1.403 304 H HN 0.219 nan 8.280 nan 0.000 0.533 305 V N 0.710 120.726 119.914 0.171 0.000 2.324 305 V HA -0.278 3.842 4.120 0.001 0.000 0.250 305 V C 2.306 178.442 176.094 0.071 0.000 1.060 305 V CA 1.779 64.123 62.300 0.073 0.000 1.042 305 V CB -0.551 31.273 31.823 0.001 0.000 0.650 305 V HN 0.374 nan 8.190 nan 0.000 0.450 306 L N -1.173 120.081 121.223 0.052 0.000 2.072 306 L HA -0.136 4.204 4.340 0.001 0.000 0.205 306 L C 2.403 179.279 176.870 0.010 0.000 1.079 306 L CA 1.316 56.169 54.840 0.021 0.000 0.752 306 L CB -0.508 41.560 42.059 0.014 0.000 0.906 306 L HN 0.285 nan 8.230 nan 0.000 0.436 307 L N -0.935 120.281 121.223 -0.011 0.000 2.079 307 L HA -0.262 4.078 4.340 0.001 0.000 0.210 307 L C 2.719 179.523 176.870 -0.109 0.000 1.081 307 L CA 1.198 55.985 54.840 -0.088 0.000 0.752 307 L CB -0.691 41.252 42.059 -0.192 0.000 0.896 307 L HN 0.380 nan 8.230 nan 0.000 0.433 308 H N -0.952 118.107 119.070 -0.019 0.000 2.428 308 H HA -0.001 4.556 4.556 0.001 0.000 0.296 308 H C 2.254 177.574 175.328 -0.012 0.000 1.062 308 H CA 1.117 57.161 56.048 -0.006 0.000 1.350 308 H CB 0.219 29.988 29.762 0.012 0.000 1.403 308 H HN 0.367 nan 8.280 nan 0.000 0.533 309 A N 1.243 124.110 122.820 0.079 0.000 1.902 309 A HA -0.117 4.204 4.320 0.001 0.000 0.217 309 A C 2.605 180.190 177.584 0.002 0.000 1.181 309 A CA 0.938 52.990 52.037 0.025 0.000 0.623 309 A CB -0.817 18.180 19.000 -0.005 0.000 0.818 309 A HN 0.247 nan 8.150 nan 0.000 0.443 310 L N -0.611 120.605 121.223 -0.012 0.000 2.056 310 L HA -0.198 4.143 4.340 0.001 0.000 0.207 310 L C 2.640 179.494 176.870 -0.026 0.000 1.078 310 L CA 1.902 56.730 54.840 -0.020 0.000 0.749 310 L CB -0.410 41.633 42.059 -0.026 0.000 0.901 310 L HN 0.508 nan 8.230 nan 0.000 0.433 311 K N 0.479 120.847 120.400 -0.052 0.000 2.063 311 K HA -0.104 4.216 4.320 0.001 0.000 0.208 311 K C 1.231 177.823 176.600 -0.014 0.000 1.048 311 K CA 1.097 57.346 56.287 -0.062 0.000 0.928 311 K CB -0.332 32.087 32.500 -0.136 0.000 0.713 311 K HN 0.291 nan 8.250 nan 0.000 0.442 315 L N 2.135 123.409 121.223 0.085 0.000 2.240 315 L HA 0.118 4.458 4.340 0.001 0.000 0.211 315 L C 1.849 178.799 176.870 0.134 0.000 1.106 315 L CA 2.249 57.171 54.840 0.137 0.000 0.793 315 L CB -0.973 41.130 42.059 0.074 0.000 0.927 315 L HN 0.452 nan 8.230 nan 0.000 0.446 316 S N 0.503 116.233 115.700 0.051 0.000 2.365 316 S HA -0.130 4.340 4.470 0.001 0.000 0.225 316 S C 0.029 174.620 174.600 -0.016 0.000 1.039 316 S CA 1.198 59.404 58.200 0.009 0.000 1.033 316 S CB -1.991 61.199 63.200 -0.017 0.000 0.887 316 S HN 0.284 nan 8.310 nan 0.000 0.447 317 P HA 0.069 nan 4.420 nan 0.000 0.218 317 P C 0.370 177.521 177.300 -0.249 0.000 1.148 317 P CA 0.758 63.727 63.100 -0.218 0.000 0.822 317 P CB -0.179 31.288 31.700 -0.388 0.000 0.784 318 F N 0.000 119.946 119.950 -0.007 0.000 2.286 318 F HA 0.000 4.528 4.527 0.001 0.000 0.279 318 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 318 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 318 F HN 0.000 nan 8.300 nan 0.000 0.574