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 1brw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRMVDLIAKK RDGKALTKEE IEWIVRGYTN GDIPDYQMSA LAMAIYFRGM DATA SEQUENCE TEEETAALTM AMVQSGEMLD LSSIRGVKVD KHSTGGVGDT TTLVLGPLVA DATA SEQUENCE SVGVPVAKMS GRGLGHTGGT IDKLESVPGF HVEISKDEFI RLVNENGIAI DATA SEQUENCE IGQTGDLTPA DKKLYALRDV TATVNSIPLI ASSIMSKKIA AGADAIVLDV DATA SEQUENCE KTGAGAFMKK LDEARRLARV MVDIGKRVGR RTMAVISDMS QPLGYAVGNA DATA SEQUENCE LEVKEAIETL KGNGPHDLTE LCLTLGSHMV YLAEKAPSLD EARRLLEEAI DATA SEQUENCE RSGAAIAAFK TFLAAQGGDA SVVDDLDKLP KAAYTSTVTA AADGYVAEMA DATA SEQUENCE ADDIGTAAMW LGAGRAKKED VIDLAVGIVL HKKIGDRVQK GEALATIHSN DATA SEQUENCE RPDVLDVKEK IEAAIRLSPQ PVARPPLIYE TIV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.067 176.300 -0.389 0.000 1.140 1 M CA 0.000 55.026 55.300 -0.457 0.000 0.988 1 M CB 0.000 32.030 32.600 -0.950 0.000 1.302 2 R N 3.100 123.429 120.500 -0.284 0.000 2.599 2 R HA 0.450 4.790 4.340 0.000 0.000 0.295 2 R C 0.399 176.685 176.300 -0.023 0.000 0.963 2 R CA -0.881 55.177 56.100 -0.070 0.000 0.883 2 R CB 1.833 32.128 30.300 -0.009 0.000 1.171 2 R HN 0.837 nan 8.270 nan 0.000 0.450 3 M N 3.565 123.289 119.600 0.207 0.000 2.108 3 M HA -0.174 4.306 4.480 0.000 0.000 0.261 3 M C 1.805 178.178 176.300 0.122 0.000 1.066 3 M CA 2.013 57.469 55.300 0.259 0.000 1.107 3 M CB -0.266 32.503 32.600 0.283 0.000 1.356 3 M HN 0.602 nan 8.290 nan 0.000 0.406 4 V N -1.823 118.149 119.914 0.097 0.000 2.332 4 V HA -0.245 3.875 4.120 0.000 0.000 0.248 4 V C 1.759 177.878 176.094 0.042 0.000 1.055 4 V CA 2.407 64.750 62.300 0.072 0.000 1.038 4 V CB -1.522 30.344 31.823 0.072 0.000 0.651 4 V HN 0.390 nan 8.190 nan 0.000 0.450 5 D N 0.534 120.944 120.400 0.017 0.000 2.178 5 D HA -0.045 4.596 4.640 0.000 0.000 0.202 5 D C 2.158 178.455 176.300 -0.006 0.000 0.974 5 D CA 1.659 55.655 54.000 -0.007 0.000 0.841 5 D CB -0.144 40.632 40.800 -0.040 0.000 0.953 5 D HN 0.501 nan 8.370 nan 0.000 0.478 6 L N 0.142 121.367 121.223 0.002 0.000 2.131 6 L HA 0.006 4.346 4.340 0.000 0.000 0.206 6 L C 2.457 179.349 176.870 0.037 0.000 1.087 6 L CA 0.403 55.253 54.840 0.016 0.000 0.767 6 L CB -0.206 41.876 42.059 0.038 0.000 0.917 6 L HN -0.038 nan 8.230 nan 0.000 0.441 7 I N 0.459 121.059 120.570 0.049 0.000 2.226 7 I HA -0.281 3.889 4.170 0.000 0.000 0.245 7 I C 2.858 178.999 176.117 0.041 0.000 1.100 7 I CA 1.236 62.566 61.300 0.051 0.000 1.374 7 I CB -0.451 37.583 38.000 0.058 0.000 1.057 7 I HN 0.188 nan 8.210 nan 0.000 0.413 8 A N 0.775 123.614 122.820 0.032 0.000 1.908 8 A HA -0.238 4.082 4.320 0.000 0.000 0.218 8 A C 2.329 179.924 177.584 0.019 0.000 1.181 8 A CA 1.697 53.748 52.037 0.023 0.000 0.627 8 A CB -0.477 18.532 19.000 0.015 0.000 0.818 8 A HN 0.324 nan 8.150 nan 0.000 0.445 9 K N -0.650 119.759 120.400 0.015 0.000 2.032 9 K HA -0.199 4.121 4.320 0.000 0.000 0.209 9 K C 2.220 178.833 176.600 0.021 0.000 1.048 9 K CA 1.691 57.985 56.287 0.012 0.000 0.927 9 K CB -0.130 32.373 32.500 0.006 0.000 0.712 9 K HN 0.305 nan 8.250 nan 0.000 0.441 10 K N 1.656 122.074 120.400 0.031 0.000 2.057 10 K HA -0.112 4.208 4.320 0.000 0.000 0.206 10 K C 1.954 178.583 176.600 0.048 0.000 1.050 10 K CA 1.303 57.614 56.287 0.041 0.000 0.935 10 K CB -0.206 32.323 32.500 0.049 0.000 0.715 10 K HN -0.007 nan 8.250 nan 0.000 0.439 11 R N 0.425 120.953 120.500 0.046 0.000 2.091 11 R HA -0.129 4.211 4.340 0.000 0.000 0.238 11 R C 0.388 176.706 176.300 0.030 0.000 1.136 11 R CA 2.054 58.181 56.100 0.044 0.000 0.959 11 R CB -0.306 30.013 30.300 0.032 0.000 0.856 11 R HN 0.181 nan 8.270 nan 0.000 0.437 12 D N -0.657 119.756 120.400 0.022 0.000 2.324 12 D HA 0.096 4.736 4.640 0.000 0.000 0.235 12 D C 0.684 176.994 176.300 0.018 0.000 1.095 12 D CA 0.953 54.962 54.000 0.015 0.000 0.871 12 D CB 0.267 41.072 40.800 0.009 0.000 0.906 12 D HN 0.558 nan 8.370 nan 0.000 0.522 13 G N 1.086 109.902 108.800 0.027 0.000 2.198 13 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 13 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 13 G C 0.236 175.148 174.900 0.020 0.000 1.025 13 G CA 0.169 45.286 45.100 0.027 0.000 0.769 13 G HN 0.323 nan 8.290 nan 0.000 0.507 14 K N -0.108 120.302 120.400 0.018 0.000 2.095 14 K HA 0.738 5.058 4.320 0.000 0.000 0.252 14 K C 0.563 177.171 176.600 0.014 0.000 0.977 14 K CA -0.073 56.221 56.287 0.012 0.000 0.900 14 K CB 1.444 33.948 32.500 0.008 0.000 1.060 14 K HN 0.472 nan 8.250 nan 0.000 0.449 15 A N 2.605 125.431 122.820 0.011 0.000 2.328 15 A HA 0.356 4.676 4.320 0.000 0.000 0.284 15 A C -0.339 177.252 177.584 0.011 0.000 1.160 15 A CA -0.616 51.428 52.037 0.012 0.000 0.818 15 A CB -0.032 18.974 19.000 0.010 0.000 1.087 15 A HN 0.613 nan 8.150 nan 0.000 0.504 16 L N 2.260 123.493 121.223 0.017 0.000 2.395 16 L HA 0.346 4.686 4.340 0.000 0.000 0.269 16 L C 1.268 178.149 176.870 0.018 0.000 1.133 16 L CA -0.492 54.359 54.840 0.019 0.000 0.812 16 L CB 1.228 43.306 42.059 0.032 0.000 1.125 16 L HN 0.896 nan 8.230 nan 0.000 0.452 17 T N -1.657 112.905 114.554 0.014 0.000 2.882 17 T HA 0.120 4.470 4.350 0.000 0.000 0.287 17 T C 0.927 175.645 174.700 0.029 0.000 1.014 17 T CA -0.723 61.386 62.100 0.015 0.000 1.049 17 T CB 1.396 70.267 68.868 0.005 0.000 1.001 17 T HN 0.683 nan 8.240 nan 0.000 0.525 18 K N 0.767 121.184 120.400 0.029 0.000 2.063 18 K HA -0.201 4.119 4.320 0.000 0.000 0.208 18 K C 2.041 178.674 176.600 0.055 0.000 1.048 18 K CA 1.879 58.188 56.287 0.038 0.000 0.928 18 K CB -0.168 32.350 32.500 0.030 0.000 0.713 18 K HN 0.793 nan 8.250 nan 0.000 0.442 19 E N 0.267 120.496 120.200 0.049 0.000 2.110 19 E HA -0.195 4.156 4.350 0.000 0.000 0.193 19 E C 1.973 178.635 176.600 0.104 0.000 0.988 19 E CA 1.376 57.817 56.400 0.068 0.000 0.804 19 E CB 0.025 29.747 29.700 0.036 0.000 0.745 19 E HN 0.449 nan 8.360 nan 0.000 0.458 20 E N 0.668 120.910 120.200 0.071 0.000 2.072 20 E HA -0.138 4.212 4.350 0.000 0.000 0.191 20 E C 2.165 178.876 176.600 0.186 0.000 0.985 20 E CA 0.737 57.193 56.400 0.093 0.000 0.801 20 E CB -0.038 29.676 29.700 0.024 0.000 0.750 20 E HN 0.255 nan 8.360 nan 0.000 0.452 21 I N 1.365 122.010 120.570 0.126 0.000 2.226 21 I HA -0.265 3.905 4.170 0.000 0.000 0.245 21 I C 2.200 178.395 176.117 0.131 0.000 1.100 21 I CA 1.247 62.617 61.300 0.117 0.000 1.374 21 I CB -0.298 37.746 38.000 0.073 0.000 1.057 21 I HN 0.124 nan 8.210 nan 0.000 0.413 22 E N -0.154 120.125 120.200 0.131 0.000 2.106 22 E HA -0.268 4.082 4.350 0.000 0.000 0.192 22 E C 1.924 178.614 176.600 0.150 0.000 0.984 22 E CA 1.388 57.857 56.400 0.115 0.000 0.806 22 E CB -0.218 29.541 29.700 0.098 0.000 0.750 22 E HN 0.569 nan 8.360 nan 0.000 0.458 23 W N 1.636 122.947 121.300 0.019 0.000 2.358 23 W HA -0.151 4.509 4.660 0.000 0.000 0.303 23 W C 1.789 178.325 176.519 0.028 0.000 1.208 23 W CA 1.322 58.678 57.345 0.020 0.000 1.274 23 W CB -0.129 29.340 29.460 0.015 0.000 1.138 23 W HN -0.073 nan 8.180 nan 0.000 0.515 24 I N -0.347 120.379 120.570 0.260 0.000 2.113 24 I HA -0.344 3.826 4.170 0.000 0.000 0.238 24 I C 2.237 178.346 176.117 -0.013 0.000 1.070 24 I CA 1.598 62.959 61.300 0.102 0.000 1.332 24 I CB -1.159 36.949 38.000 0.178 0.000 1.044 24 I HN -0.207 nan 8.210 nan 0.000 0.402 25 V N 1.807 121.744 119.914 0.039 0.000 2.287 25 V HA -0.305 3.815 4.120 0.000 0.000 0.248 25 V C 2.616 178.714 176.094 0.006 0.000 1.053 25 V CA 2.524 64.858 62.300 0.056 0.000 1.027 25 V CB -1.062 30.795 31.823 0.058 0.000 0.646 25 V HN 0.540 nan 8.190 nan 0.000 0.447 26 R N 1.039 121.501 120.500 -0.063 0.000 2.115 26 R HA -0.009 4.331 4.340 0.000 0.000 0.230 26 R C 2.304 178.497 176.300 -0.179 0.000 1.111 26 R CA 1.642 57.678 56.100 -0.106 0.000 0.976 26 R CB -1.037 29.203 30.300 -0.101 0.000 0.870 26 R HN 0.412 nan 8.270 nan 0.000 0.445 27 G N 0.336 108.957 108.800 -0.298 0.000 2.408 27 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 27 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 27 G C 1.141 175.937 174.900 -0.172 0.000 1.150 27 G CA 0.494 45.374 45.100 -0.367 0.000 0.776 27 G HN 0.389 nan 8.290 nan 0.000 0.542 28 Y N 2.210 122.382 120.300 -0.213 0.000 2.220 28 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 28 Y C 2.929 178.764 175.900 -0.107 0.000 1.129 28 Y CA 1.852 59.867 58.100 -0.141 0.000 1.161 28 Y CB -0.526 37.876 38.460 -0.097 0.000 0.997 28 Y HN 0.179 nan 8.280 nan 0.000 0.522 29 T N 0.989 115.404 114.554 -0.232 0.000 2.777 29 T HA -0.176 4.175 4.350 0.000 0.000 0.266 29 T C 1.355 175.918 174.700 -0.229 0.000 1.040 29 T CA 1.610 63.540 62.100 -0.283 0.000 1.141 29 T CB -0.530 68.253 68.868 -0.142 0.000 0.868 29 T HN 0.608 nan 8.240 nan 0.000 0.444 30 N N 0.735 119.330 118.700 -0.175 0.000 2.398 30 N HA 0.221 4.961 4.740 0.000 0.000 0.188 30 N C 1.267 176.695 175.510 -0.136 0.000 1.122 30 N CA 0.858 53.824 53.050 -0.140 0.000 0.866 30 N CB -0.215 38.202 38.487 -0.116 0.000 0.970 30 N HN 0.432 nan 8.380 nan 0.000 0.462 31 G N -0.354 108.349 108.800 -0.162 0.000 2.175 31 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 31 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 31 G C 0.373 175.215 174.900 -0.097 0.000 0.982 31 G CA 0.309 45.333 45.100 -0.126 0.000 0.641 31 G HN 0.440 nan 8.290 nan 0.000 0.527 32 D N -0.091 120.239 120.400 -0.116 0.000 2.323 32 D HA 0.223 4.863 4.640 0.000 0.000 0.209 32 D C 1.110 177.345 176.300 -0.109 0.000 0.973 32 D CA 0.614 54.549 54.000 -0.108 0.000 0.874 32 D CB 0.214 40.932 40.800 -0.136 0.000 0.930 32 D HN 0.524 nan 8.370 nan 0.000 0.521 33 I N 2.441 122.947 120.570 -0.107 0.000 2.371 33 I HA 0.248 4.419 4.170 0.000 0.000 0.282 33 I C -2.186 173.900 176.117 -0.051 0.000 1.031 33 I CA -2.255 58.995 61.300 -0.085 0.000 1.180 33 I CB 1.486 39.442 38.000 -0.074 0.000 1.336 33 I HN -0.226 nan 8.210 nan 0.000 0.467 34 P HA 0.058 nan 4.420 nan 0.000 0.270 34 P C -0.184 176.985 177.300 -0.219 0.000 1.223 34 P CA 0.021 62.958 63.100 -0.272 0.000 0.785 34 P CB 1.225 32.544 31.700 -0.636 0.000 0.923 35 D N 0.388 120.760 120.400 -0.046 0.000 2.149 35 D HA -0.217 4.423 4.640 0.000 0.000 0.198 35 D C 1.719 178.009 176.300 -0.016 0.000 0.990 35 D CA 1.708 55.733 54.000 0.041 0.000 0.839 35 D CB -0.906 39.963 40.800 0.116 0.000 0.948 35 D HN 0.585 nan 8.370 nan 0.000 0.460 36 Y N 0.249 120.570 120.300 0.036 0.000 2.403 36 Y HA -0.069 4.481 4.550 0.000 0.000 0.291 36 Y C 1.762 177.668 175.900 0.011 0.000 1.143 36 Y CA 0.831 58.942 58.100 0.018 0.000 1.257 36 Y CB -0.829 37.644 38.460 0.021 0.000 0.984 36 Y HN 0.013 nan 8.280 nan 0.000 0.550 37 Q N -0.886 118.830 119.800 -0.140 0.000 2.250 37 Q HA 0.014 4.355 4.340 0.000 0.000 0.200 37 Q C 2.052 178.015 176.000 -0.062 0.000 0.941 37 Q CA 0.898 56.675 55.803 -0.042 0.000 0.872 37 Q CB 0.001 28.668 28.738 -0.119 0.000 0.965 37 Q HN 0.521 nan 8.270 nan 0.000 0.480 38 M N 0.378 119.887 119.600 -0.151 0.000 2.200 38 M HA -0.108 4.373 4.480 0.000 0.000 0.265 38 M C 2.078 178.281 176.300 -0.162 0.000 1.066 38 M CA 1.476 56.624 55.300 -0.253 0.000 1.127 38 M CB -0.007 32.226 32.600 -0.612 0.000 1.379 38 M HN 0.142 nan 8.290 nan 0.000 0.420 39 S N -0.124 115.525 115.700 -0.085 0.000 2.383 39 S HA -0.025 4.445 4.470 0.000 0.000 0.227 39 S C 2.146 176.749 174.600 0.004 0.000 1.026 39 S CA 1.006 59.186 58.200 -0.033 0.000 0.981 39 S CB -1.159 62.045 63.200 0.008 0.000 0.818 39 S HN 0.504 nan 8.310 nan 0.000 0.472 40 A N 2.029 124.868 122.820 0.031 0.000 1.902 40 A HA 0.080 4.400 4.320 0.000 0.000 0.217 40 A C 2.247 179.862 177.584 0.051 0.000 1.181 40 A CA 1.570 53.640 52.037 0.055 0.000 0.623 40 A CB -0.929 18.116 19.000 0.076 0.000 0.818 40 A HN 0.524 nan 8.150 nan 0.000 0.443 41 L N -0.160 121.078 121.223 0.024 0.000 2.046 41 L HA -0.060 4.280 4.340 0.000 0.000 0.208 41 L C 2.617 179.507 176.870 0.033 0.000 1.077 41 L CA 2.265 57.121 54.840 0.027 0.000 0.747 41 L CB -0.774 41.285 42.059 -0.001 0.000 0.896 41 L HN 0.331 nan 8.230 nan 0.000 0.432 42 A N -0.880 121.943 122.820 0.005 0.000 1.933 42 A HA -0.255 4.066 4.320 0.000 0.000 0.218 42 A C 2.304 179.932 177.584 0.073 0.000 1.175 42 A CA 2.217 54.265 52.037 0.018 0.000 0.628 42 A CB -0.678 18.309 19.000 -0.021 0.000 0.814 42 A HN 0.553 nan 8.150 nan 0.000 0.444 43 M N -0.041 119.609 119.600 0.083 0.000 2.200 43 M HA 0.116 4.596 4.480 0.000 0.000 0.265 43 M C 2.133 178.596 176.300 0.272 0.000 1.066 43 M CA 1.415 56.802 55.300 0.146 0.000 1.127 43 M CB -0.678 32.003 32.600 0.136 0.000 1.379 43 M HN 0.358 nan 8.290 nan 0.000 0.420 44 A N 0.023 122.964 122.820 0.202 0.000 1.933 44 A HA -0.132 4.189 4.320 0.000 0.000 0.218 44 A C 2.186 179.886 177.584 0.193 0.000 1.175 44 A CA 1.877 54.039 52.037 0.209 0.000 0.628 44 A CB -1.089 17.985 19.000 0.122 0.000 0.814 44 A HN 0.581 nan 8.150 nan 0.000 0.444 45 I N -2.167 118.483 120.570 0.134 0.000 2.315 45 I HA -0.224 3.946 4.170 0.000 0.000 0.248 45 I C 2.398 178.555 176.117 0.066 0.000 1.117 45 I CA 1.396 62.747 61.300 0.086 0.000 1.404 45 I CB -0.366 37.667 38.000 0.055 0.000 1.071 45 I HN 0.526 nan 8.210 nan 0.000 0.419 46 Y N 1.012 121.285 120.300 -0.046 0.000 2.207 46 Y HA -0.287 4.263 4.550 0.000 0.000 0.287 46 Y C 1.957 177.696 175.900 -0.268 0.000 1.156 46 Y CA 1.733 59.717 58.100 -0.193 0.000 1.182 46 Y CB -0.196 38.070 38.460 -0.323 0.000 0.979 46 Y HN 0.013 nan 8.280 nan 0.000 0.521 47 F N -1.021 119.029 119.950 0.166 0.000 2.446 47 F HA 0.107 4.634 4.527 0.000 0.000 0.292 47 F C 2.123 177.933 175.800 0.017 0.000 1.096 47 F CA 0.599 58.658 58.000 0.098 0.000 1.438 47 F CB -0.094 38.992 39.000 0.143 0.000 1.107 47 F HN -0.190 nan 8.300 nan 0.000 0.546 48 R N 0.163 120.776 120.500 0.188 0.000 2.237 48 R HA 0.328 4.668 4.340 0.000 0.000 0.195 48 R C 1.133 177.457 176.300 0.040 0.000 0.956 48 R CA 0.708 56.869 56.100 0.102 0.000 1.029 48 R CB -0.684 29.673 30.300 0.095 0.000 0.972 48 R HN 0.330 nan 8.270 nan 0.000 0.493 49 G N 1.247 110.055 108.800 0.013 0.000 2.698 49 G HA2 -0.285 3.675 3.960 0.000 0.000 0.233 49 G HA3 -0.285 3.675 3.960 0.000 0.000 0.233 49 G C -0.371 174.531 174.900 0.004 0.000 1.352 49 G CA -0.070 45.022 45.100 -0.014 0.000 0.879 49 G HN 0.135 nan 8.290 nan 0.000 0.567 50 M N 0.191 119.789 119.600 -0.003 0.000 2.569 50 M HA 0.465 4.945 4.480 0.000 0.000 0.279 50 M C 0.636 176.936 176.300 0.000 0.000 1.253 50 M CA -0.284 55.019 55.300 0.004 0.000 0.867 50 M CB 2.570 35.174 32.600 0.007 0.000 1.727 50 M HN 1.154 nan 8.290 nan 0.000 0.467 51 T N -2.713 111.843 114.554 0.004 0.000 2.788 51 T HA 0.212 4.562 4.350 0.000 0.000 0.287 51 T C 0.784 175.485 174.700 0.001 0.000 1.007 51 T CA -0.357 61.744 62.100 0.002 0.000 1.005 51 T CB 1.199 70.069 68.868 0.004 0.000 1.012 51 T HN 0.837 nan 8.240 nan 0.000 0.530 52 E N -0.068 120.132 120.200 -0.000 0.000 2.110 52 E HA -0.185 4.165 4.350 0.000 0.000 0.193 52 E C 2.034 178.636 176.600 0.002 0.000 0.988 52 E CA 1.337 57.737 56.400 -0.001 0.000 0.804 52 E CB -0.020 29.679 29.700 -0.002 0.000 0.745 52 E HN 0.874 nan 8.360 nan 0.000 0.458 53 E N 0.195 120.398 120.200 0.004 0.000 2.106 53 E HA -0.202 4.148 4.350 0.000 0.000 0.192 53 E C 1.816 178.422 176.600 0.010 0.000 0.984 53 E CA 0.989 57.393 56.400 0.007 0.000 0.806 53 E CB 0.120 29.825 29.700 0.007 0.000 0.750 53 E HN 0.276 nan 8.360 nan 0.000 0.458 54 E N -0.495 119.712 120.200 0.011 0.000 2.077 54 E HA -0.141 4.210 4.350 0.000 0.000 0.193 54 E C 2.021 178.630 176.600 0.016 0.000 0.989 54 E CA 1.636 58.045 56.400 0.015 0.000 0.800 54 E CB 0.054 29.763 29.700 0.016 0.000 0.746 54 E HN 0.260 nan 8.360 nan 0.000 0.452 55 T N 0.826 115.386 114.554 0.010 0.000 2.788 55 T HA -0.128 4.222 4.350 0.000 0.000 0.268 55 T C 1.946 176.652 174.700 0.009 0.000 1.044 55 T CA 1.055 63.160 62.100 0.009 0.000 1.139 55 T CB -0.154 68.715 68.868 0.002 0.000 0.867 55 T HN 0.216 nan 8.240 nan 0.000 0.454 56 A N 1.622 124.446 122.820 0.008 0.000 1.877 56 A HA 0.194 4.515 4.320 0.000 0.000 0.216 56 A C 2.679 180.271 177.584 0.012 0.000 1.186 56 A CA 1.728 53.770 52.037 0.007 0.000 0.620 56 A CB -1.159 17.845 19.000 0.007 0.000 0.822 56 A HN 0.502 nan 8.150 nan 0.000 0.443 57 A N -0.635 122.195 122.820 0.017 0.000 1.933 57 A HA -0.023 4.297 4.320 0.000 0.000 0.218 57 A C 2.116 179.717 177.584 0.028 0.000 1.175 57 A CA 1.717 53.768 52.037 0.023 0.000 0.628 57 A CB -0.570 18.446 19.000 0.027 0.000 0.814 57 A HN 0.694 nan 8.150 nan 0.000 0.444 58 L N -0.210 121.029 121.223 0.027 0.000 2.093 58 L HA -0.089 4.251 4.340 0.000 0.000 0.208 58 L C 2.389 179.274 176.870 0.026 0.000 1.085 58 L CA 2.762 57.620 54.840 0.030 0.000 0.755 58 L CB -1.040 41.036 42.059 0.028 0.000 0.904 58 L HN 0.358 nan 8.230 nan 0.000 0.435 59 T N -0.425 114.139 114.554 0.017 0.000 2.737 59 T HA -0.146 4.204 4.350 0.000 0.000 0.265 59 T C 1.899 176.605 174.700 0.011 0.000 1.038 59 T CA 1.739 63.845 62.100 0.010 0.000 1.144 59 T CB -0.179 68.690 68.868 0.002 0.000 0.866 59 T HN 0.189 nan 8.240 nan 0.000 0.434 60 M N 1.344 120.952 119.600 0.013 0.000 2.159 60 M HA 0.142 4.622 4.480 0.000 0.000 0.263 60 M C 2.742 179.053 176.300 0.018 0.000 1.063 60 M CA 0.951 56.260 55.300 0.013 0.000 1.110 60 M CB -1.686 30.923 32.600 0.015 0.000 1.374 60 M HN 0.307 nan 8.290 nan 0.000 0.411 61 A N -0.435 122.400 122.820 0.025 0.000 1.972 61 A HA -0.116 4.204 4.320 0.000 0.000 0.219 61 A C 2.283 179.883 177.584 0.026 0.000 1.169 61 A CA 1.415 53.470 52.037 0.029 0.000 0.635 61 A CB -0.543 18.481 19.000 0.041 0.000 0.810 61 A HN 0.478 nan 8.150 nan 0.000 0.446 62 M N -1.014 118.602 119.600 0.026 0.000 2.288 62 M HA -0.065 4.415 4.480 0.000 0.000 0.266 62 M C 1.965 178.273 176.300 0.013 0.000 1.072 62 M CA 0.838 56.153 55.300 0.026 0.000 1.132 62 M CB -0.110 32.508 32.600 0.030 0.000 1.386 62 M HN 0.256 nan 8.290 nan 0.000 0.432 63 V N 0.416 120.335 119.914 0.009 0.000 2.427 63 V HA -0.262 3.858 4.120 0.000 0.000 0.248 63 V C 2.020 178.116 176.094 0.004 0.000 1.051 63 V CA 1.701 64.003 62.300 0.003 0.000 1.048 63 V CB -0.717 31.107 31.823 0.002 0.000 0.666 63 V HN 0.523 nan 8.190 nan 0.000 0.456 64 Q N 0.474 120.278 119.800 0.007 0.000 2.226 64 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 64 Q C 2.329 178.328 176.000 -0.000 0.000 0.975 64 Q CA 1.671 57.477 55.803 0.005 0.000 0.866 64 Q CB -0.320 28.423 28.738 0.009 0.000 0.915 64 Q HN 0.790 nan 8.270 nan 0.000 0.440 65 S N -0.679 115.021 115.700 -0.001 0.000 2.474 65 S HA 0.030 4.500 4.470 0.000 0.000 0.235 65 S C 0.907 175.499 174.600 -0.013 0.000 0.997 65 S CA 0.432 58.627 58.200 -0.010 0.000 0.949 65 S CB 0.133 63.329 63.200 -0.008 0.000 0.766 65 S HN 0.349 nan 8.310 nan 0.000 0.517 66 G N -0.211 108.584 108.800 -0.008 0.000 3.243 66 G HA2 0.609 4.569 3.960 0.000 0.000 0.248 66 G HA3 0.609 4.569 3.960 0.000 0.000 0.248 66 G C -1.423 173.474 174.900 -0.004 0.000 1.267 66 G CA -0.887 44.208 45.100 -0.008 0.000 0.906 66 G HN 0.352 nan 8.290 nan 0.000 0.592 67 E N -0.238 119.961 120.200 -0.002 0.000 2.250 67 E HA 0.469 4.819 4.350 0.000 0.000 0.265 67 E C -0.492 176.112 176.600 0.007 0.000 1.033 67 E CA -0.595 55.806 56.400 0.003 0.000 0.888 67 E CB 1.667 31.370 29.700 0.004 0.000 1.151 67 E HN 0.125 nan 8.360 nan 0.000 0.412 68 M N 2.059 121.666 119.600 0.010 0.000 2.294 68 M HA 0.313 4.793 4.480 0.000 0.000 0.335 68 M C -0.630 175.685 176.300 0.024 0.000 1.079 68 M CA -0.626 54.683 55.300 0.015 0.000 0.982 68 M CB 1.118 33.725 32.600 0.012 0.000 1.651 68 M HN 0.362 nan 8.290 nan 0.000 0.437 69 L N 2.766 124.011 121.223 0.036 0.000 2.367 69 L HA 0.142 4.482 4.340 0.000 0.000 0.275 69 L C 0.246 177.141 176.870 0.043 0.000 1.129 69 L CA -0.052 54.820 54.840 0.054 0.000 0.839 69 L CB 0.464 42.579 42.059 0.094 0.000 1.133 69 L HN 0.569 nan 8.230 nan 0.000 0.453 70 D N 4.728 125.149 120.400 0.035 0.000 2.396 70 D HA 0.219 4.859 4.640 0.000 0.000 0.225 70 D C 0.307 176.615 176.300 0.013 0.000 1.121 70 D CA -0.169 53.843 54.000 0.019 0.000 0.853 70 D CB 1.194 42.001 40.800 0.013 0.000 1.043 70 D HN 0.387 nan 8.370 nan 0.000 0.500 71 L N 2.901 124.125 121.223 0.002 0.000 2.818 71 L HA 0.034 4.374 4.340 0.000 0.000 0.243 71 L C 2.112 178.961 176.870 -0.034 0.000 1.185 71 L CA -0.106 54.718 54.840 -0.026 0.000 0.988 71 L CB 0.104 42.141 42.059 -0.038 0.000 1.292 71 L HN 0.307 nan 8.230 nan 0.000 0.519 72 S N -1.347 114.341 115.700 -0.020 0.000 2.419 72 S HA -0.227 4.243 4.470 0.000 0.000 0.235 72 S C 2.104 176.688 174.600 -0.027 0.000 1.019 72 S CA 1.474 59.661 58.200 -0.021 0.000 0.982 72 S CB -0.257 62.935 63.200 -0.013 0.000 0.789 72 S HN 0.417 nan 8.310 nan 0.000 0.490 73 S N 0.842 116.524 115.700 -0.029 0.000 2.440 73 S HA 0.075 4.545 4.470 0.000 0.000 0.238 73 S C 0.541 175.116 174.600 -0.042 0.000 1.010 73 S CA 0.323 58.504 58.200 -0.032 0.000 0.972 73 S CB -0.715 62.466 63.200 -0.031 0.000 0.774 73 S HN 0.603 nan 8.310 nan 0.000 0.501 74 I N 2.405 122.942 120.570 -0.055 0.000 2.315 74 I HA 0.318 4.488 4.170 0.000 0.000 0.291 74 I C 0.309 176.398 176.117 -0.047 0.000 1.006 74 I CA -0.505 60.758 61.300 -0.063 0.000 1.265 74 I CB 1.147 39.090 38.000 -0.095 0.000 1.387 74 I HN -0.028 nan 8.210 nan 0.000 0.475 75 R N 4.639 125.116 120.500 -0.039 0.000 2.340 75 R HA 0.658 4.998 4.340 0.000 0.000 0.300 75 R C 0.380 176.662 176.300 -0.031 0.000 1.069 75 R CA -0.059 56.022 56.100 -0.031 0.000 0.984 75 R CB 1.177 31.461 30.300 -0.025 0.000 1.003 75 R HN 0.954 nan 8.270 nan 0.000 0.459 76 G N 0.668 109.451 108.800 -0.029 0.000 2.525 76 G HA2 -0.195 3.766 3.960 0.000 0.000 0.685 76 G HA3 -0.195 3.766 3.960 0.000 0.000 0.685 76 G C -1.046 173.836 174.900 -0.030 0.000 1.290 76 G CA -1.041 44.042 45.100 -0.029 0.000 0.915 76 G HN 0.414 nan 8.290 nan 0.000 0.548 77 V N 1.028 120.924 119.914 -0.031 0.000 2.427 77 V HA 0.384 4.504 4.120 0.000 0.000 0.268 77 V C 0.730 176.810 176.094 -0.024 0.000 1.046 77 V CA 0.172 62.455 62.300 -0.028 0.000 0.970 77 V CB 0.920 32.723 31.823 -0.034 0.000 1.001 77 V HN 0.648 nan 8.190 nan 0.000 0.476 78 K N 3.833 124.220 120.400 -0.021 0.000 2.201 78 K HA 0.616 4.936 4.320 0.000 0.000 0.278 78 K C -0.797 175.804 176.600 0.001 0.000 1.027 78 K CA -0.334 55.942 56.287 -0.019 0.000 0.909 78 K CB 1.709 34.191 32.500 -0.030 0.000 1.062 78 K HN 0.499 nan 8.250 nan 0.000 0.465 79 V N 2.520 122.440 119.914 0.010 0.000 2.495 79 V HA 0.278 4.398 4.120 0.000 0.000 0.298 79 V C -0.411 175.710 176.094 0.045 0.000 1.031 79 V CA -0.834 61.482 62.300 0.027 0.000 0.871 79 V CB 1.709 33.549 31.823 0.028 0.000 0.988 79 V HN 0.730 nan 8.190 nan 0.000 0.432 80 D N 3.026 123.458 120.400 0.054 0.000 2.340 80 D HA 0.533 5.173 4.640 0.000 0.000 0.243 80 D C -0.836 175.505 176.300 0.069 0.000 0.988 80 D CA -0.496 53.548 54.000 0.074 0.000 0.959 80 D CB 2.179 43.025 40.800 0.077 0.000 1.226 80 D HN 0.475 nan 8.370 nan 0.000 0.509 81 K N 1.443 121.894 120.400 0.085 0.000 2.502 81 K HA 0.326 4.646 4.320 0.000 0.000 0.257 81 K C -1.909 174.765 176.600 0.125 0.000 0.938 81 K CA -0.460 55.871 56.287 0.073 0.000 0.819 81 K CB 1.484 34.004 32.500 0.032 0.000 1.333 81 K HN 0.635 nan 8.250 nan 0.000 0.434 82 H N 0.458 119.514 119.070 -0.023 0.000 3.087 82 H HA 0.197 4.753 4.556 0.000 0.000 0.348 82 H C -1.583 173.712 175.328 -0.055 0.000 1.092 82 H CA -0.274 55.750 56.048 -0.039 0.000 1.285 82 H CB 2.215 31.950 29.762 -0.045 0.000 1.875 82 H HN 0.659 nan 8.280 nan 0.000 0.512 83 S N 1.215 116.753 115.700 -0.270 0.000 2.578 83 S HA 0.144 4.615 4.470 0.000 0.000 0.283 83 S C 1.328 175.844 174.600 -0.139 0.000 1.195 83 S CA 0.110 58.212 58.200 -0.163 0.000 1.050 83 S CB 1.008 64.101 63.200 -0.178 0.000 1.012 83 S HN 0.747 nan 8.310 nan 0.000 0.511 84 T N 0.822 115.303 114.554 -0.122 0.000 3.085 84 T HA 0.409 4.759 4.350 0.000 0.000 0.263 84 T C 0.988 175.480 174.700 -0.346 0.000 1.127 84 T CA 0.395 62.369 62.100 -0.210 0.000 1.103 84 T CB -0.701 68.044 68.868 -0.205 0.000 0.921 84 T HN 1.576 nan 8.240 nan 0.000 0.510 85 G N -1.133 107.544 108.800 -0.206 0.000 3.014 85 G HA2 0.466 4.426 3.960 0.000 0.000 0.683 85 G HA3 0.466 4.426 3.960 0.000 0.000 0.683 85 G C -0.346 174.545 174.900 -0.016 0.000 1.271 85 G CA -0.558 44.462 45.100 -0.133 0.000 0.843 85 G HN 0.962 nan 8.290 nan 0.000 0.612 86 G N -1.227 107.570 108.800 -0.006 0.000 2.753 86 G HA2 0.877 4.838 3.960 0.000 0.000 0.303 86 G HA3 0.877 4.838 3.960 0.000 0.000 0.303 86 G C -1.374 173.537 174.900 0.017 0.000 1.242 86 G CA 0.254 45.372 45.100 0.029 0.000 0.810 86 G HN 1.623 nan 8.290 nan 0.000 0.515 87 V N 0.464 120.401 119.914 0.037 0.000 2.531 87 V HA 0.635 4.756 4.120 0.000 0.000 0.301 87 V C 1.109 177.212 176.094 0.016 0.000 1.034 87 V CA 0.623 62.946 62.300 0.037 0.000 0.865 87 V CB 0.809 32.678 31.823 0.077 0.000 0.995 87 V HN 2.293 nan 8.190 nan 0.000 0.424 88 G N 3.544 112.348 108.800 0.007 0.000 2.168 88 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 88 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 88 G C 0.130 175.019 174.900 -0.017 0.000 0.997 88 G CA 0.444 45.543 45.100 -0.001 0.000 0.708 88 G HN 0.847 nan 8.290 nan 0.000 0.520 89 D N 0.551 120.938 120.400 -0.022 0.000 2.489 89 D HA 0.399 5.039 4.640 0.000 0.000 0.237 89 D C 1.776 178.051 176.300 -0.042 0.000 1.212 89 D CA 0.646 54.625 54.000 -0.035 0.000 1.058 89 D CB -0.153 40.622 40.800 -0.041 0.000 1.098 89 D HN 0.177 nan 8.370 nan 0.000 0.509 90 T N 0.489 115.017 114.554 -0.042 0.000 3.085 90 T HA -0.093 4.257 4.350 0.000 0.000 0.263 90 T C 1.915 176.582 174.700 -0.055 0.000 1.127 90 T CA 0.610 62.683 62.100 -0.046 0.000 1.103 90 T CB -0.031 68.808 68.868 -0.048 0.000 0.921 90 T HN 0.353 nan 8.240 nan 0.000 0.510 91 T N 2.428 116.949 114.554 -0.055 0.000 2.522 91 T HA -0.272 4.078 4.350 0.000 0.000 0.253 91 T C 2.175 176.840 174.700 -0.059 0.000 1.218 91 T CA 2.378 64.445 62.100 -0.055 0.000 1.155 91 T CB -1.181 67.656 68.868 -0.051 0.000 0.855 91 T HN 0.400 nan 8.240 nan 0.000 0.435 92 T N 2.252 116.771 114.554 -0.059 0.000 2.699 92 T HA -0.063 4.287 4.350 0.000 0.000 0.268 92 T C 1.976 176.645 174.700 -0.052 0.000 1.036 92 T CA 1.222 63.289 62.100 -0.055 0.000 1.147 92 T CB -0.586 68.250 68.868 -0.052 0.000 0.862 92 T HN 0.302 nan 8.240 nan 0.000 0.446 93 L N 0.411 121.613 121.223 -0.035 0.000 2.187 93 L HA -0.094 4.247 4.340 0.000 0.000 0.213 93 L C 2.420 179.231 176.870 -0.098 0.000 1.100 93 L CA 0.832 55.669 54.840 -0.004 0.000 0.765 93 L CB -0.550 41.510 42.059 0.003 0.000 0.904 93 L HN 0.196 nan 8.230 nan 0.000 0.437 94 V N -1.019 118.822 119.914 -0.123 0.000 2.521 94 V HA -0.140 3.980 4.120 0.000 0.000 0.239 94 V C 2.116 178.147 176.094 -0.104 0.000 1.053 94 V CA 0.730 62.938 62.300 -0.154 0.000 1.073 94 V CB -0.061 31.684 31.823 -0.129 0.000 0.746 94 V HN 0.197 nan 8.190 nan 0.000 0.476 95 L N 1.398 122.575 121.223 -0.076 0.000 2.013 95 L HA -0.101 4.239 4.340 0.000 0.000 0.212 95 L C 2.293 179.127 176.870 -0.061 0.000 1.073 95 L CA 2.634 57.442 54.840 -0.054 0.000 0.753 95 L CB -1.235 40.801 42.059 -0.039 0.000 0.890 95 L HN 0.314 nan 8.230 nan 0.000 0.432 96 G N -0.639 108.107 108.800 -0.090 0.000 2.545 96 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 96 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 96 G C -0.587 174.234 174.900 -0.132 0.000 1.218 96 G CA 1.074 46.096 45.100 -0.130 0.000 0.787 96 G HN 0.375 nan 8.290 nan 0.000 0.571 97 P HA -0.041 nan 4.420 nan 0.000 0.218 97 P C 1.990 179.288 177.300 -0.004 0.000 1.148 97 P CA 0.471 63.549 63.100 -0.037 0.000 0.822 97 P CB -0.057 31.713 31.700 0.117 0.000 0.784 98 L N 0.238 121.445 121.223 -0.026 0.000 2.027 98 L HA -0.114 4.226 4.340 0.000 0.000 0.206 98 L C 2.077 178.943 176.870 -0.007 0.000 1.074 98 L CA 1.827 56.657 54.840 -0.017 0.000 0.745 98 L CB -1.254 40.787 42.059 -0.030 0.000 0.898 98 L HN -0.089 nan 8.230 nan 0.000 0.433 99 V N -2.991 116.916 119.914 -0.012 0.000 2.871 99 V HA 0.118 4.238 4.120 0.000 0.000 0.256 99 V C 2.297 178.391 176.094 0.000 0.000 1.082 99 V CA 1.080 63.379 62.300 -0.002 0.000 1.105 99 V CB -1.492 30.333 31.823 0.003 0.000 0.713 99 V HN 0.384 nan 8.190 nan 0.000 0.473 100 A N 1.502 124.320 122.820 -0.004 0.000 2.123 100 A HA 0.016 4.336 4.320 0.000 0.000 0.214 100 A C 2.412 180.006 177.584 0.017 0.000 1.152 100 A CA 1.380 53.419 52.037 0.004 0.000 0.728 100 A CB -0.611 18.388 19.000 -0.001 0.000 0.814 100 A HN 0.858 nan 8.150 nan 0.000 0.464 101 S N -0.152 115.560 115.700 0.020 0.000 2.522 101 S HA -0.016 4.454 4.470 0.000 0.000 0.227 101 S C 1.207 175.819 174.600 0.020 0.000 0.986 101 S CA 1.069 59.286 58.200 0.028 0.000 0.929 101 S CB -0.537 62.683 63.200 0.034 0.000 0.769 101 S HN 1.021 nan 8.310 nan 0.000 0.529 102 V N -3.147 116.775 119.914 0.014 0.000 3.319 102 V HA 0.759 4.879 4.120 0.000 0.000 0.317 102 V C 1.183 177.281 176.094 0.008 0.000 1.411 102 V CA 0.033 62.339 62.300 0.011 0.000 1.112 102 V CB -0.632 31.197 31.823 0.009 0.000 1.031 102 V HN 0.691 nan 8.190 nan 0.000 0.448 103 G N 0.035 108.839 108.800 0.008 0.000 2.163 103 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 103 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 103 G C -0.041 174.858 174.900 -0.002 0.000 0.991 103 G CA -0.099 45.002 45.100 0.003 0.000 0.653 103 G HN 0.776 nan 8.290 nan 0.000 0.518 104 V N 1.829 121.744 119.914 0.000 0.000 2.461 104 V HA 0.438 4.559 4.120 0.000 0.000 0.275 104 V C -1.764 174.326 176.094 -0.006 0.000 1.047 104 V CA -1.360 60.938 62.300 -0.003 0.000 0.955 104 V CB 1.486 33.311 31.823 0.003 0.000 0.988 104 V HN 0.128 nan 8.190 nan 0.000 0.471 105 P HA 0.204 nan 4.420 nan 0.000 0.277 105 P C -0.615 176.674 177.300 -0.017 0.000 1.354 105 P CA -0.107 62.980 63.100 -0.023 0.000 0.891 105 P CB 0.495 32.174 31.700 -0.036 0.000 1.058 106 V N 3.777 123.686 119.914 -0.007 0.000 2.334 106 V HA 0.463 4.584 4.120 0.000 0.000 0.267 106 V C 0.705 176.827 176.094 0.047 0.000 1.040 106 V CA -0.471 61.840 62.300 0.017 0.000 0.866 106 V CB 0.557 32.385 31.823 0.007 0.000 1.019 106 V HN 0.531 nan 8.190 nan 0.000 0.468 107 A N 5.720 128.582 122.820 0.069 0.000 2.511 107 A HA 0.626 4.946 4.320 0.000 0.000 0.340 107 A C -0.073 177.732 177.584 0.368 0.000 1.396 107 A CA -0.521 51.618 52.037 0.171 0.000 0.887 107 A CB 0.194 19.192 19.000 -0.004 0.000 1.145 107 A HN 0.737 nan 8.150 nan 0.000 0.497 108 K N 2.862 123.504 120.400 0.405 0.000 2.345 108 K HA 0.712 5.032 4.320 0.000 0.000 0.255 108 K C -0.975 175.703 176.600 0.130 0.000 0.934 108 K CA -0.490 55.940 56.287 0.239 0.000 0.801 108 K CB 1.213 33.803 32.500 0.149 0.000 1.137 108 K HN 0.691 nan 8.250 nan 0.000 0.424 109 M N 2.144 121.781 119.600 0.061 0.000 2.404 109 M HA 0.353 4.833 4.480 0.000 0.000 0.338 109 M C -0.645 175.696 176.300 0.068 0.000 1.150 109 M CA -0.538 54.749 55.300 -0.022 0.000 1.016 109 M CB 2.186 34.736 32.600 -0.083 0.000 1.672 109 M HN 0.594 nan 8.290 nan 0.000 0.448 110 S N 0.110 115.838 115.700 0.047 0.000 2.810 110 S HA 0.929 5.399 4.470 0.000 0.000 0.315 110 S C -0.358 174.264 174.600 0.036 0.000 1.138 110 S CA -0.820 57.413 58.200 0.056 0.000 0.889 110 S CB 2.138 65.351 63.200 0.022 0.000 1.236 110 S HN 0.855 nan 8.310 nan 0.000 0.548 111 G N -0.030 108.779 108.800 0.015 0.000 2.730 111 G HA2 0.667 4.628 3.960 0.000 0.000 0.289 111 G HA3 0.667 4.628 3.960 0.000 0.000 0.289 111 G C -1.396 173.498 174.900 -0.011 0.000 1.341 111 G CA -0.828 44.270 45.100 -0.003 0.000 0.932 111 G HN 0.525 nan 8.290 nan 0.000 0.481 112 R N -1.029 119.466 120.500 -0.008 0.000 2.549 112 R HA 0.557 4.897 4.340 0.000 0.000 0.267 112 R C 0.799 177.099 176.300 -0.000 0.000 1.045 112 R CA -0.181 55.919 56.100 0.000 0.000 1.115 112 R CB 1.209 31.515 30.300 0.011 0.000 1.121 112 R HN 0.605 nan 8.270 nan 0.000 0.543 113 G N 0.337 109.140 108.800 0.005 0.000 2.599 113 G HA2 0.453 4.414 3.960 0.000 0.000 0.264 113 G HA3 0.453 4.414 3.960 0.000 0.000 0.264 113 G C -1.261 173.655 174.900 0.027 0.000 1.200 113 G CA -0.189 44.915 45.100 0.007 0.000 0.896 113 G HN 0.338 nan 8.290 nan 0.000 0.536 114 L N -0.098 121.142 121.223 0.029 0.000 2.705 114 L HA 0.564 4.904 4.340 0.000 0.000 0.260 114 L C 0.505 177.391 176.870 0.027 0.000 0.921 114 L CA 1.283 56.154 54.840 0.050 0.000 0.948 114 L CB 1.100 43.216 42.059 0.095 0.000 1.427 114 L HN 1.892 nan 8.230 nan 0.000 0.432 115 G N 3.768 112.591 108.800 0.038 0.000 2.523 115 G HA2 -0.314 3.646 3.960 0.000 0.000 0.271 115 G HA3 -0.314 3.646 3.960 0.000 0.000 0.271 115 G C 0.588 175.505 174.900 0.028 0.000 1.146 115 G CA 0.643 45.767 45.100 0.039 0.000 0.961 115 G HN 1.660 nan 8.290 nan 0.000 0.549 116 H N 1.573 120.623 119.070 -0.033 0.000 2.551 116 H HA 0.314 4.870 4.556 0.000 0.000 0.271 116 H C 0.914 176.236 175.328 -0.010 0.000 0.984 116 H CA 1.557 57.573 56.048 -0.054 0.000 1.164 116 H CB -0.319 29.388 29.762 -0.092 0.000 1.437 116 H HN 0.853 nan 8.280 nan 0.000 0.550 117 T N -0.920 113.432 114.554 -0.336 0.000 2.824 117 T HA 0.594 4.944 4.350 0.000 0.000 0.280 117 T C 0.756 175.413 174.700 -0.071 0.000 0.995 117 T CA -0.402 61.574 62.100 -0.206 0.000 1.009 117 T CB 2.327 71.093 68.868 -0.171 0.000 0.955 117 T HN 0.329 nan 8.240 nan 0.000 0.452 118 G N 0.421 109.196 108.800 -0.042 0.000 2.580 118 G HA2 0.601 4.561 3.960 0.000 0.000 0.278 118 G HA3 0.601 4.561 3.960 0.000 0.000 0.278 118 G C -0.040 174.843 174.900 -0.030 0.000 1.212 118 G CA -0.723 44.362 45.100 -0.025 0.000 0.939 118 G HN 1.123 nan 8.290 nan 0.000 0.513 119 G N -1.622 107.164 108.800 -0.024 0.000 2.687 119 G HA2 0.437 4.397 3.960 0.000 0.000 0.301 119 G HA3 0.437 4.397 3.960 0.000 0.000 0.301 119 G C 0.549 175.432 174.900 -0.028 0.000 1.416 119 G CA 0.035 45.118 45.100 -0.029 0.000 1.005 119 G HN 0.465 nan 8.290 nan 0.000 0.509 120 T N 2.849 117.381 114.554 -0.037 0.000 2.720 120 T HA -0.142 4.208 4.350 0.000 0.000 0.268 120 T C 2.543 177.234 174.700 -0.015 0.000 1.037 120 T CA 0.913 62.997 62.100 -0.027 0.000 1.144 120 T CB -0.119 68.732 68.868 -0.029 0.000 0.864 120 T HN 0.389 nan 8.240 nan 0.000 0.444 121 I N 2.065 122.635 120.570 -0.001 0.000 2.163 121 I HA -0.166 4.004 4.170 0.000 0.000 0.243 121 I C 2.163 178.280 176.117 -0.001 0.000 1.085 121 I CA 1.482 62.792 61.300 0.017 0.000 1.347 121 I CB -1.149 36.867 38.000 0.027 0.000 1.044 121 I HN 0.257 nan 8.210 nan 0.000 0.408 122 D N 0.885 121.282 120.400 -0.005 0.000 2.144 122 D HA -0.160 4.481 4.640 0.000 0.000 0.199 122 D C 2.160 178.447 176.300 -0.022 0.000 0.984 122 D CA 1.064 55.060 54.000 -0.006 0.000 0.834 122 D CB -0.071 40.729 40.800 0.001 0.000 0.955 122 D HN 0.423 nan 8.370 nan 0.000 0.465 123 K N 0.435 120.817 120.400 -0.030 0.000 2.097 123 K HA -0.034 4.286 4.320 0.000 0.000 0.205 123 K C 2.387 178.939 176.600 -0.080 0.000 1.050 123 K CA 0.465 56.730 56.287 -0.038 0.000 0.938 123 K CB -0.104 32.379 32.500 -0.027 0.000 0.718 123 K HN 0.134 nan 8.250 nan 0.000 0.442 124 L N 1.378 122.518 121.223 -0.137 0.000 2.083 124 L HA -0.170 4.171 4.340 0.000 0.000 0.209 124 L C 2.063 178.750 176.870 -0.304 0.000 1.083 124 L CA 1.234 55.858 54.840 -0.360 0.000 0.752 124 L CB -0.314 41.428 42.059 -0.528 0.000 0.899 124 L HN 0.225 nan 8.230 nan 0.000 0.433 125 E N -0.305 119.831 120.200 -0.108 0.000 2.409 125 E HA -0.154 4.196 4.350 0.000 0.000 0.198 125 E C 2.126 178.710 176.600 -0.027 0.000 1.024 125 E CA 1.140 57.526 56.400 -0.023 0.000 0.861 125 E CB -0.026 29.676 29.700 0.002 0.000 0.788 125 E HN 0.559 nan 8.360 nan 0.000 0.521 126 S N 0.147 115.821 115.700 -0.045 0.000 2.481 126 S HA -0.028 4.442 4.470 0.000 0.000 0.231 126 S C 1.060 175.648 174.600 -0.020 0.000 0.996 126 S CA -0.014 58.171 58.200 -0.024 0.000 0.942 126 S CB -0.047 63.142 63.200 -0.020 0.000 0.768 126 S HN -0.075 nan 8.310 nan 0.000 0.520 127 V N 4.284 124.173 119.914 -0.041 0.000 2.427 127 V HA 0.297 4.417 4.120 0.000 0.000 0.268 127 V C -2.342 173.765 176.094 0.022 0.000 1.046 127 V CA -1.996 60.291 62.300 -0.021 0.000 0.970 127 V CB 0.396 32.173 31.823 -0.076 0.000 1.001 127 V HN 0.192 nan 8.190 nan 0.000 0.476 128 P HA 0.036 nan 4.420 nan 0.000 0.255 128 P C 1.059 178.377 177.300 0.030 0.000 1.161 128 P CA 1.735 64.846 63.100 0.017 0.000 0.768 128 P CB 0.155 31.862 31.700 0.012 0.000 0.746 129 G N 2.845 111.651 108.800 0.009 0.000 2.184 129 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 129 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 129 G C 0.175 175.070 174.900 -0.008 0.000 0.975 129 G CA -0.470 44.627 45.100 -0.004 0.000 0.642 129 G HN 0.528 nan 8.290 nan 0.000 0.536 130 F N 2.521 122.398 119.950 -0.121 0.000 2.578 130 F HA 0.501 5.028 4.527 0.000 0.000 0.381 130 F C 0.902 176.601 175.800 -0.169 0.000 1.069 130 F CA 0.008 57.940 58.000 -0.113 0.000 1.231 130 F CB 0.392 39.311 39.000 -0.134 0.000 1.086 130 F HN 0.241 nan 8.300 nan 0.000 0.564 131 H N 4.144 122.971 119.070 -0.405 0.000 2.476 131 H HA 0.359 4.915 4.556 0.000 0.000 0.328 131 H C 0.679 175.891 175.328 -0.192 0.000 1.073 131 H CA -0.269 55.652 56.048 -0.212 0.000 1.229 131 H CB 1.606 31.240 29.762 -0.214 0.000 1.432 131 H HN 0.451 nan 8.280 nan 0.000 0.477 132 V N -0.109 119.866 119.914 0.102 0.000 3.621 132 V HA 0.198 4.318 4.120 0.000 0.000 0.263 132 V C 0.715 176.843 176.094 0.058 0.000 1.272 132 V CA 0.179 62.557 62.300 0.132 0.000 1.080 132 V CB 0.106 32.034 31.823 0.174 0.000 0.816 132 V HN 0.620 nan 8.190 nan 0.000 0.451 133 E N 1.929 122.160 120.200 0.052 0.000 1.861 133 E HA 0.340 4.690 4.350 0.000 0.000 0.263 133 E C -0.899 175.707 176.600 0.010 0.000 1.137 133 E CA -0.291 56.124 56.400 0.025 0.000 0.944 133 E CB 0.198 29.919 29.700 0.035 0.000 1.092 133 E HN 0.412 nan 8.360 nan 0.000 0.420 134 I N 2.649 123.208 120.570 -0.017 0.000 2.441 134 I HA 0.140 4.310 4.170 0.000 0.000 0.295 134 I C 0.808 176.911 176.117 -0.023 0.000 0.994 134 I CA -0.677 60.612 61.300 -0.019 0.000 1.144 134 I CB 1.378 39.372 38.000 -0.010 0.000 1.314 134 I HN 0.331 nan 8.210 nan 0.000 0.445 135 S N 5.485 121.189 115.700 0.006 0.000 2.645 135 S HA 0.246 4.716 4.470 0.000 0.000 0.266 135 S C 1.137 175.779 174.600 0.071 0.000 1.258 135 S CA -0.469 57.743 58.200 0.019 0.000 0.990 135 S CB 1.536 64.746 63.200 0.018 0.000 0.967 135 S HN 0.696 nan 8.310 nan 0.000 0.556 136 K N 0.513 120.958 120.400 0.076 0.000 2.113 136 K HA -0.221 4.099 4.320 0.000 0.000 0.208 136 K C 1.032 177.723 176.600 0.151 0.000 1.047 136 K CA 2.272 58.643 56.287 0.139 0.000 0.928 136 K CB -0.575 31.980 32.500 0.091 0.000 0.716 136 K HN 0.739 nan 8.250 nan 0.000 0.446 137 D N 0.063 120.516 120.400 0.088 0.000 2.162 137 D HA -0.085 4.555 4.640 0.000 0.000 0.203 137 D C 1.615 177.955 176.300 0.066 0.000 0.967 137 D CA 1.024 55.061 54.000 0.061 0.000 0.840 137 D CB 0.173 40.991 40.800 0.031 0.000 0.972 137 D HN 0.344 nan 8.370 nan 0.000 0.482 138 E N -0.293 119.954 120.200 0.079 0.000 2.106 138 E HA -0.148 4.202 4.350 0.000 0.000 0.192 138 E C 1.570 178.256 176.600 0.144 0.000 0.984 138 E CA 0.344 56.787 56.400 0.072 0.000 0.806 138 E CB -0.082 29.645 29.700 0.045 0.000 0.750 138 E HN 0.236 nan 8.360 nan 0.000 0.458 139 F N 1.777 121.727 119.950 0.001 0.000 2.075 139 F HA -0.165 4.362 4.527 0.000 0.000 0.297 139 F C 1.954 177.765 175.800 0.018 0.000 1.113 139 F CA 1.206 59.216 58.000 0.017 0.000 1.218 139 F CB -0.386 38.627 39.000 0.022 0.000 0.984 139 F HN -0.101 nan 8.300 nan 0.000 0.472 140 I N 0.012 120.546 120.570 -0.060 0.000 2.208 140 I HA -0.328 3.843 4.170 0.000 0.000 0.245 140 I C 2.578 178.630 176.117 -0.108 0.000 1.097 140 I CA 1.403 62.600 61.300 -0.171 0.000 1.363 140 I CB -0.492 37.464 38.000 -0.074 0.000 1.051 140 I HN 0.076 nan 8.210 nan 0.000 0.413 141 R N 0.552 121.030 120.500 -0.036 0.000 2.081 141 R HA -0.134 4.206 4.340 0.000 0.000 0.235 141 R C 2.333 178.620 176.300 -0.020 0.000 1.131 141 R CA 1.294 57.380 56.100 -0.023 0.000 0.960 141 R CB -0.378 29.919 30.300 -0.005 0.000 0.856 141 R HN 0.331 nan 8.270 nan 0.000 0.436 142 L N -0.000 121.223 121.223 0.001 0.000 2.046 142 L HA -0.172 4.169 4.340 0.000 0.000 0.208 142 L C 2.332 179.204 176.870 0.004 0.000 1.077 142 L CA 1.012 55.869 54.840 0.029 0.000 0.747 142 L CB -0.381 41.741 42.059 0.104 0.000 0.896 142 L HN 0.044 nan 8.230 nan 0.000 0.432 143 V N -0.370 119.497 119.914 -0.077 0.000 2.358 143 V HA -0.228 3.892 4.120 0.000 0.000 0.246 143 V C 2.211 178.263 176.094 -0.070 0.000 1.047 143 V CA 1.636 63.873 62.300 -0.105 0.000 1.035 143 V CB -0.652 31.015 31.823 -0.260 0.000 0.658 143 V HN 0.459 nan 8.190 nan 0.000 0.452 144 N N -0.061 118.594 118.700 -0.075 0.000 2.188 144 N HA -0.169 4.571 4.740 0.000 0.000 0.184 144 N C 1.927 177.422 175.510 -0.025 0.000 1.018 144 N CA 1.599 54.619 53.050 -0.049 0.000 0.858 144 N CB -0.031 38.426 38.487 -0.049 0.000 0.989 144 N HN 0.655 nan 8.380 nan 0.000 0.426 145 E N 0.787 120.978 120.200 -0.016 0.000 2.021 145 E HA 0.045 4.395 4.350 0.000 0.000 0.189 145 E C 1.103 177.710 176.600 0.012 0.000 0.980 145 E CA 1.339 57.738 56.400 -0.002 0.000 0.803 145 E CB -0.065 29.635 29.700 0.000 0.000 0.766 145 E HN 0.271 nan 8.360 nan 0.000 0.449 146 N N -1.227 117.490 118.700 0.027 0.000 2.250 146 N HA 0.119 4.859 4.740 0.000 0.000 0.190 146 N C 0.565 176.103 175.510 0.046 0.000 1.116 146 N CA 0.740 53.820 53.050 0.049 0.000 0.881 146 N CB 1.397 39.938 38.487 0.089 0.000 1.006 146 N HN 0.336 nan 8.380 nan 0.000 0.491 147 G N 1.866 110.681 108.800 0.025 0.000 2.157 147 G HA2 -0.235 3.726 3.960 0.000 0.000 0.248 147 G HA3 -0.235 3.726 3.960 0.000 0.000 0.248 147 G C -0.063 174.847 174.900 0.018 0.000 0.979 147 G CA 0.339 45.445 45.100 0.010 0.000 0.650 147 G HN 0.407 nan 8.290 nan 0.000 0.529 148 I N -0.946 119.657 120.570 0.054 0.000 2.842 148 I HA 0.667 4.837 4.170 0.000 0.000 0.297 148 I C -1.353 174.884 176.117 0.201 0.000 1.380 148 I CA -0.534 60.815 61.300 0.081 0.000 1.018 148 I CB 1.999 40.011 38.000 0.019 0.000 1.311 148 I HN 1.030 nan 8.210 nan 0.000 0.439 149 A N 7.689 130.672 122.820 0.271 0.000 2.500 149 A HA 0.661 4.981 4.320 0.000 0.000 0.291 149 A C -1.697 176.182 177.584 0.493 0.000 1.048 149 A CA -0.294 52.022 52.037 0.464 0.000 0.791 149 A CB 0.942 20.259 19.000 0.528 0.000 1.309 149 A HN 0.548 nan 8.150 nan 0.000 0.397 150 I N 4.528 125.416 120.570 0.530 0.000 2.420 150 I HA 0.484 4.654 4.170 0.000 0.000 0.282 150 I C -0.214 176.099 176.117 0.327 0.000 1.019 150 I CA -0.425 61.105 61.300 0.383 0.000 1.130 150 I CB 1.012 39.253 38.000 0.403 0.000 1.262 150 I HN 0.726 nan 8.210 nan 0.000 0.454 151 I N 1.959 122.595 120.570 0.110 0.000 3.206 151 I HA 0.881 5.051 4.170 0.000 0.000 0.313 151 I C 0.494 176.597 176.117 -0.023 0.000 1.103 151 I CA -0.964 60.349 61.300 0.022 0.000 0.985 151 I CB 1.679 39.585 38.000 -0.157 0.000 1.240 151 I HN 0.411 nan 8.210 nan 0.000 0.464 152 G N 1.088 109.879 108.800 -0.016 0.000 2.527 152 G HA2 0.242 4.202 3.960 0.000 0.000 0.248 152 G HA3 0.242 4.202 3.960 0.000 0.000 0.248 152 G C -0.430 174.430 174.900 -0.067 0.000 1.231 152 G CA -0.568 44.520 45.100 -0.019 0.000 0.838 152 G HN 0.742 nan 8.290 nan 0.000 0.570 153 Q N 1.205 120.977 119.800 -0.047 0.000 2.613 153 Q HA 0.074 4.414 4.340 0.000 0.000 0.228 153 Q C 0.240 176.206 176.000 -0.055 0.000 1.318 153 Q CA 0.048 55.815 55.803 -0.059 0.000 0.907 153 Q CB -0.204 28.510 28.738 -0.041 0.000 1.593 153 Q HN 0.431 nan 8.270 nan 0.000 0.559 154 T N 1.898 116.408 114.554 -0.072 0.000 2.822 154 T HA -0.030 4.320 4.350 0.000 0.000 0.288 154 T C 1.539 176.218 174.700 -0.036 0.000 0.991 154 T CA 0.330 62.398 62.100 -0.053 0.000 1.176 154 T CB 0.684 69.512 68.868 -0.066 0.000 0.951 154 T HN 0.817 nan 8.240 nan 0.000 0.526 155 G N 4.114 112.900 108.800 -0.023 0.000 4.072 155 G HA2 -0.421 3.539 3.960 0.000 0.000 0.248 155 G HA3 -0.421 3.539 3.960 0.000 0.000 0.248 155 G C 1.000 175.890 174.900 -0.016 0.000 0.856 155 G CA 1.387 46.477 45.100 -0.015 0.000 0.713 155 G HN 0.824 nan 8.290 nan 0.000 1.477 156 D N -0.471 119.921 120.400 -0.014 0.000 6.856 156 D HA -0.203 4.437 4.640 0.000 0.000 0.213 156 D C 1.244 177.538 176.300 -0.011 0.000 2.089 156 D CA 1.724 55.717 54.000 -0.012 0.000 0.396 156 D CB -0.793 40.002 40.800 -0.009 0.000 0.294 156 D HN 0.400 nan 8.370 nan 0.000 1.175 157 L N 0.965 122.180 121.223 -0.014 0.000 2.331 157 L HA 0.213 4.553 4.340 0.000 0.000 0.278 157 L C 0.530 177.392 176.870 -0.014 0.000 1.106 157 L CA 0.006 54.838 54.840 -0.013 0.000 0.824 157 L CB 0.834 42.883 42.059 -0.016 0.000 1.142 157 L HN 0.217 nan 8.230 nan 0.000 0.443 158 T N 0.513 115.061 114.554 -0.010 0.000 2.898 158 T HA -0.129 4.221 4.350 0.000 0.000 0.464 158 T C -1.964 172.735 174.700 -0.001 0.000 0.778 158 T CA -0.218 61.879 62.100 -0.005 0.000 2.398 158 T CB -1.335 67.530 68.868 -0.006 0.000 1.647 158 T HN 0.521 nan 8.240 nan 0.000 0.549 159 P HA 0.063 nan 4.420 nan 0.000 0.218 159 P C 1.886 179.182 177.300 -0.008 0.000 1.149 159 P CA 1.284 64.376 63.100 -0.014 0.000 0.817 159 P CB -0.235 31.446 31.700 -0.032 0.000 0.785 160 A N -0.026 122.797 122.820 0.005 0.000 1.933 160 A HA -0.241 4.079 4.320 0.000 0.000 0.218 160 A C 2.167 179.812 177.584 0.101 0.000 1.175 160 A CA 2.186 54.250 52.037 0.044 0.000 0.628 160 A CB -1.513 17.521 19.000 0.058 0.000 0.814 160 A HN 0.160 nan 8.150 nan 0.000 0.444 161 D N -0.717 119.728 120.400 0.074 0.000 2.149 161 D HA -0.129 4.511 4.640 0.000 0.000 0.201 161 D C 1.922 178.297 176.300 0.125 0.000 0.972 161 D CA 1.456 55.512 54.000 0.093 0.000 0.835 161 D CB -0.134 40.693 40.800 0.045 0.000 0.966 161 D HN 0.458 nan 8.370 nan 0.000 0.476 162 K N 0.141 120.593 120.400 0.087 0.000 2.097 162 K HA -0.147 4.173 4.320 0.000 0.000 0.205 162 K C 2.093 178.775 176.600 0.137 0.000 1.050 162 K CA 0.955 57.303 56.287 0.102 0.000 0.938 162 K CB 0.028 32.557 32.500 0.049 0.000 0.718 162 K HN -0.018 nan 8.250 nan 0.000 0.442 163 K N 0.373 120.835 120.400 0.103 0.000 2.007 163 K HA -0.127 4.193 4.320 0.000 0.000 0.206 163 K C 2.134 178.883 176.600 0.249 0.000 1.047 163 K CA 1.007 57.357 56.287 0.105 0.000 0.937 163 K CB -0.112 32.351 32.500 -0.061 0.000 0.718 163 K HN 0.059 nan 8.250 nan 0.000 0.438 164 L N 0.596 122.010 121.223 0.318 0.000 2.083 164 L HA -0.168 4.172 4.340 0.000 0.000 0.209 164 L C 2.091 179.057 176.870 0.159 0.000 1.083 164 L CA 1.622 56.617 54.840 0.259 0.000 0.752 164 L CB -0.668 41.509 42.059 0.198 0.000 0.899 164 L HN 0.268 nan 8.230 nan 0.000 0.433 165 Y N -0.013 120.341 120.300 0.090 0.000 2.242 165 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 165 Y C 2.341 178.283 175.900 0.070 0.000 1.137 165 Y CA 1.553 59.697 58.100 0.072 0.000 1.181 165 Y CB -0.493 38.005 38.460 0.064 0.000 0.989 165 Y HN 0.213 nan 8.280 nan 0.000 0.527 166 A N 0.193 123.029 122.820 0.026 0.000 1.940 166 A HA -0.197 4.123 4.320 0.000 0.000 0.219 166 A C 2.169 179.694 177.584 -0.098 0.000 1.176 166 A CA 1.826 53.836 52.037 -0.044 0.000 0.631 166 A CB -1.169 17.875 19.000 0.073 0.000 0.814 166 A HN 0.553 nan 8.150 nan 0.000 0.446 167 L N -0.329 120.878 121.223 -0.027 0.000 2.056 167 L HA -0.064 4.277 4.340 0.000 0.000 0.207 167 L C 2.433 179.248 176.870 -0.090 0.000 1.078 167 L CA 1.838 56.666 54.840 -0.021 0.000 0.749 167 L CB -0.512 41.567 42.059 0.033 0.000 0.901 167 L HN 0.334 nan 8.230 nan 0.000 0.433 168 R N -0.524 119.895 120.500 -0.134 0.000 2.120 168 R HA -0.190 4.150 4.340 0.000 0.000 0.234 168 R C 1.933 178.109 176.300 -0.207 0.000 1.123 168 R CA 1.436 57.449 56.100 -0.145 0.000 0.975 168 R CB -0.515 29.715 30.300 -0.116 0.000 0.866 168 R HN 0.446 nan 8.270 nan 0.000 0.446 169 D N 0.025 120.222 120.400 -0.339 0.000 2.178 169 D HA -0.112 4.528 4.640 0.000 0.000 0.202 169 D C 1.474 177.687 176.300 -0.146 0.000 0.974 169 D CA 1.070 54.890 54.000 -0.299 0.000 0.841 169 D CB 0.323 40.885 40.800 -0.398 0.000 0.953 169 D HN 0.167 nan 8.370 nan 0.000 0.478 170 V N -2.100 117.748 119.914 -0.110 0.000 3.542 170 V HA 0.300 4.420 4.120 0.000 0.000 0.296 170 V C 1.221 177.283 176.094 -0.053 0.000 1.364 170 V CA 0.959 63.222 62.300 -0.061 0.000 1.118 170 V CB -0.257 31.545 31.823 -0.035 0.000 0.972 170 V HN 0.275 nan 8.190 nan 0.000 0.430 171 T N -3.703 110.809 114.554 -0.070 0.000 3.091 171 T HA 0.619 4.969 4.350 0.000 0.000 0.277 171 T C 1.109 175.752 174.700 -0.094 0.000 0.996 171 T CA 0.612 62.675 62.100 -0.063 0.000 0.897 171 T CB 0.558 69.397 68.868 -0.049 0.000 1.109 171 T HN 1.715 nan 8.240 nan 0.000 0.534 172 A N 1.273 124.028 122.820 -0.108 0.000 2.860 172 A HA -0.155 4.165 4.320 0.000 0.000 0.267 172 A C 1.066 178.535 177.584 -0.193 0.000 1.421 172 A CA 1.195 53.146 52.037 -0.143 0.000 0.831 172 A CB -2.746 16.159 19.000 -0.159 0.000 1.041 172 A HN 1.312 nan 8.150 nan 0.000 0.623 173 T N -3.395 111.089 114.554 -0.118 0.000 3.308 173 T HA 0.518 4.868 4.350 0.000 0.000 0.270 173 T C 1.075 175.808 174.700 0.056 0.000 0.992 173 T CA 0.325 62.401 62.100 -0.041 0.000 0.931 173 T CB 0.408 69.263 68.868 -0.022 0.000 1.142 173 T HN 0.490 nan 8.240 nan 0.000 0.525 174 V N 1.144 121.087 119.914 0.049 0.000 2.302 174 V HA 0.066 4.186 4.120 0.000 0.000 0.243 174 V C 1.707 177.933 176.094 0.220 0.000 1.036 174 V CA 0.928 63.303 62.300 0.125 0.000 1.020 174 V CB -0.433 31.449 31.823 0.098 0.000 0.657 174 V HN 0.558 nan 8.190 nan 0.000 0.453 175 N N 1.703 120.522 118.700 0.198 0.000 2.892 175 N HA 0.012 4.753 4.740 0.000 0.000 0.300 175 N C -0.479 175.114 175.510 0.137 0.000 1.211 175 N CA 0.397 53.578 53.050 0.219 0.000 1.158 175 N CB -0.084 38.485 38.487 0.136 0.000 1.455 175 N HN 0.372 nan 8.380 nan 0.000 0.524 176 S N 2.475 118.237 115.700 0.103 0.000 2.672 176 S HA 0.393 4.863 4.470 0.000 0.000 0.291 176 S C 1.509 176.108 174.600 -0.002 0.000 1.145 176 S CA -0.772 57.410 58.200 -0.031 0.000 1.013 176 S CB 0.620 63.828 63.200 0.015 0.000 1.017 176 S HN 0.327 nan 8.310 nan 0.000 0.487 177 I N 4.892 125.436 120.570 -0.044 0.000 2.087 177 I HA -0.127 4.043 4.170 0.000 0.000 0.240 177 I C -0.886 175.225 176.117 -0.011 0.000 1.054 177 I CA 1.535 62.820 61.300 -0.024 0.000 1.311 177 I CB -1.055 36.920 38.000 -0.041 0.000 1.024 177 I HN 0.533 nan 8.210 nan 0.000 0.402 178 P HA -0.164 nan 4.420 nan 0.000 0.215 178 P C 1.848 179.156 177.300 0.015 0.000 1.153 178 P CA 1.510 64.610 63.100 -0.001 0.000 0.853 178 P CB -0.012 31.687 31.700 -0.001 0.000 0.788 179 L N -1.862 119.379 121.223 0.029 0.000 2.217 179 L HA -0.069 4.271 4.340 0.000 0.000 0.211 179 L C 2.321 179.230 176.870 0.064 0.000 1.107 179 L CA 1.022 55.894 54.840 0.054 0.000 0.783 179 L CB -0.587 41.517 42.059 0.074 0.000 0.919 179 L HN -0.030 nan 8.230 nan 0.000 0.442 180 I N -0.215 120.387 120.570 0.052 0.000 2.400 180 I HA -0.151 4.019 4.170 0.000 0.000 0.248 180 I C 2.797 178.907 176.117 -0.012 0.000 1.109 180 I CA 0.847 62.165 61.300 0.031 0.000 1.425 180 I CB -0.294 37.717 38.000 0.019 0.000 1.094 180 I HN 0.142 nan 8.210 nan 0.000 0.425 181 A N 1.075 123.888 122.820 -0.012 0.000 1.858 181 A HA -0.233 4.087 4.320 0.000 0.000 0.216 181 A C 2.506 180.077 177.584 -0.022 0.000 1.190 181 A CA 2.338 54.361 52.037 -0.023 0.000 0.617 181 A CB -0.966 18.023 19.000 -0.017 0.000 0.827 181 A HN 0.501 nan 8.150 nan 0.000 0.443 182 S N -0.773 114.924 115.700 -0.006 0.000 2.399 182 S HA -0.138 4.332 4.470 0.000 0.000 0.231 182 S C 2.103 176.699 174.600 -0.007 0.000 1.022 182 S CA 1.677 59.876 58.200 -0.002 0.000 0.983 182 S CB -0.661 62.547 63.200 0.013 0.000 0.803 182 S HN 0.546 nan 8.310 nan 0.000 0.480 183 S N 1.443 117.142 115.700 -0.002 0.000 2.345 183 S HA 0.078 4.548 4.470 0.000 0.000 0.220 183 S C 1.811 176.369 174.600 -0.071 0.000 1.031 183 S CA 1.074 59.268 58.200 -0.010 0.000 0.996 183 S CB -0.582 62.633 63.200 0.024 0.000 0.882 183 S HN 0.604 nan 8.310 nan 0.000 0.445 184 I N 1.215 121.727 120.570 -0.096 0.000 2.202 184 I HA -0.148 4.022 4.170 0.000 0.000 0.242 184 I C 2.413 178.427 176.117 -0.171 0.000 1.091 184 I CA 1.025 62.218 61.300 -0.178 0.000 1.368 184 I CB -0.283 37.629 38.000 -0.147 0.000 1.058 184 I HN 0.350 nan 8.210 nan 0.000 0.410 185 M N 0.510 120.050 119.600 -0.100 0.000 2.229 185 M HA -0.116 4.364 4.480 0.000 0.000 0.264 185 M C 2.693 178.956 176.300 -0.062 0.000 1.063 185 M CA 1.737 56.992 55.300 -0.075 0.000 1.114 185 M CB -1.422 31.152 32.600 -0.044 0.000 1.387 185 M HN 0.349 nan 8.290 nan 0.000 0.420 186 S N 0.163 115.832 115.700 -0.052 0.000 2.382 186 S HA -0.136 4.334 4.470 0.000 0.000 0.228 186 S C 1.920 176.491 174.600 -0.048 0.000 1.027 186 S CA 0.977 59.156 58.200 -0.036 0.000 0.991 186 S CB -0.362 62.827 63.200 -0.019 0.000 0.823 186 S HN 0.467 nan 8.310 nan 0.000 0.469 187 K N 0.928 121.278 120.400 -0.082 0.000 2.103 187 K HA 0.073 4.393 4.320 0.000 0.000 0.204 187 K C 2.276 178.823 176.600 -0.089 0.000 1.052 187 K CA 0.892 57.122 56.287 -0.095 0.000 0.945 187 K CB -0.091 32.319 32.500 -0.148 0.000 0.722 187 K HN 0.277 nan 8.250 nan 0.000 0.443 188 K N 0.988 121.323 120.400 -0.109 0.000 2.103 188 K HA -0.028 4.293 4.320 0.000 0.000 0.204 188 K C 2.132 178.716 176.600 -0.026 0.000 1.052 188 K CA 0.977 57.222 56.287 -0.069 0.000 0.945 188 K CB -0.189 32.263 32.500 -0.079 0.000 0.722 188 K HN 0.181 nan 8.250 nan 0.000 0.443 189 I N 1.047 121.600 120.570 -0.027 0.000 2.252 189 I HA -0.211 3.959 4.170 0.000 0.000 0.245 189 I C 2.369 178.485 176.117 -0.001 0.000 1.102 189 I CA 1.002 62.296 61.300 -0.010 0.000 1.385 189 I CB -0.326 37.668 38.000 -0.011 0.000 1.064 189 I HN 0.024 nan 8.210 nan 0.000 0.414 190 A N 0.596 123.412 122.820 -0.007 0.000 2.014 190 A HA 0.006 4.327 4.320 0.000 0.000 0.218 190 A C 2.448 180.042 177.584 0.017 0.000 1.163 190 A CA 1.378 53.416 52.037 0.002 0.000 0.652 190 A CB -0.544 18.453 19.000 -0.006 0.000 0.808 190 A HN 0.410 nan 8.150 nan 0.000 0.449 191 A N -1.787 121.044 122.820 0.020 0.000 2.119 191 A HA 0.342 4.662 4.320 0.000 0.000 0.217 191 A C 2.067 179.702 177.584 0.086 0.000 1.153 191 A CA 1.534 53.605 52.037 0.057 0.000 0.692 191 A CB -0.780 18.253 19.000 0.056 0.000 0.799 191 A HN 1.789 nan 8.150 nan 0.000 0.458 192 G N -2.004 106.827 108.800 0.052 0.000 2.241 192 G HA2 0.063 4.024 3.960 0.000 0.000 0.244 192 G HA3 0.063 4.024 3.960 0.000 0.000 0.244 192 G C 0.634 175.555 174.900 0.035 0.000 0.998 192 G CA 0.446 45.573 45.100 0.045 0.000 0.621 192 G HN 1.662 nan 8.290 nan 0.000 0.519 193 A N 0.431 123.278 122.820 0.046 0.000 2.507 193 A HA 0.456 4.776 4.320 0.000 0.000 0.235 193 A C 1.274 178.868 177.584 0.017 0.000 1.070 193 A CA 1.164 53.221 52.037 0.032 0.000 0.768 193 A CB 0.228 19.256 19.000 0.047 0.000 1.011 193 A HN 0.276 nan 8.150 nan 0.000 0.502 194 D N 0.250 120.655 120.400 0.008 0.000 2.213 194 D HA 0.220 4.860 4.640 0.000 0.000 0.205 194 D C 0.693 176.997 176.300 0.006 0.000 0.961 194 D CA 1.658 55.660 54.000 0.003 0.000 0.853 194 D CB 0.070 40.866 40.800 -0.007 0.000 0.967 194 D HN 0.659 nan 8.370 nan 0.000 0.496 195 A N 0.556 123.384 122.820 0.012 0.000 2.386 195 A HA 0.678 4.998 4.320 0.000 0.000 0.311 195 A C -0.877 176.724 177.584 0.028 0.000 1.068 195 A CA -0.538 51.511 52.037 0.020 0.000 0.743 195 A CB 1.460 20.473 19.000 0.022 0.000 1.258 195 A HN 0.024 nan 8.150 nan 0.000 0.429 196 I N 2.445 123.031 120.570 0.028 0.000 2.478 196 I HA 0.432 4.603 4.170 0.000 0.000 0.287 196 I C -0.496 175.637 176.117 0.026 0.000 1.042 196 I CA -1.019 60.298 61.300 0.029 0.000 1.067 196 I CB 2.182 40.193 38.000 0.018 0.000 1.233 196 I HN 0.496 nan 8.210 nan 0.000 0.431 197 V N 5.572 125.505 119.914 0.032 0.000 2.370 197 V HA 0.639 4.759 4.120 0.000 0.000 0.283 197 V C -0.539 175.563 176.094 0.012 0.000 1.023 197 V CA -0.542 61.767 62.300 0.014 0.000 0.857 197 V CB 1.282 33.122 31.823 0.027 0.000 0.985 197 V HN 0.551 nan 8.190 nan 0.000 0.443 198 L N 4.026 125.244 121.223 -0.009 0.000 2.309 198 L HA 0.629 4.969 4.340 0.000 0.000 0.282 198 L C -0.370 176.487 176.870 -0.021 0.000 1.036 198 L CA -0.323 54.517 54.840 -0.001 0.000 0.806 198 L CB 1.659 43.715 42.059 -0.006 0.000 1.220 198 L HN 0.678 nan 8.230 nan 0.000 0.429 199 D N 2.388 122.776 120.400 -0.019 0.000 2.472 199 D HA 0.275 4.915 4.640 0.000 0.000 0.234 199 D C -0.910 175.371 176.300 -0.032 0.000 1.088 199 D CA -0.305 53.678 54.000 -0.028 0.000 0.882 199 D CB 1.342 42.121 40.800 -0.035 0.000 1.037 199 D HN 0.055 nan 8.370 nan 0.000 0.520 200 V N 5.430 125.327 119.914 -0.027 0.000 2.389 200 V HA 0.206 4.326 4.120 0.000 0.000 0.264 200 V C 0.620 176.702 176.094 -0.021 0.000 1.049 200 V CA -0.610 61.670 62.300 -0.033 0.000 0.932 200 V CB 0.738 32.540 31.823 -0.034 0.000 1.011 200 V HN 0.284 nan 8.190 nan 0.000 0.475 201 K N 2.711 123.097 120.400 -0.024 0.000 2.218 201 K HA 0.477 4.797 4.320 0.000 0.000 0.276 201 K C 0.028 176.626 176.600 -0.003 0.000 1.022 201 K CA -0.078 56.209 56.287 0.001 0.000 0.946 201 K CB 1.595 34.101 32.500 0.010 0.000 1.000 201 K HN 0.662 nan 8.250 nan 0.000 0.468 202 T N 0.126 114.675 114.554 -0.009 0.000 2.916 202 T HA 0.664 5.014 4.350 0.000 0.000 0.298 202 T C -0.437 174.247 174.700 -0.027 0.000 1.031 202 T CA 0.351 62.415 62.100 -0.059 0.000 0.993 202 T CB 1.043 69.786 68.868 -0.208 0.000 1.045 202 T HN 0.834 nan 8.240 nan 0.000 0.454 203 G N 1.885 110.676 108.800 -0.014 0.000 2.316 203 G HA2 0.389 4.349 3.960 0.000 0.000 0.349 203 G HA3 0.389 4.349 3.960 0.000 0.000 0.349 203 G C 0.795 175.713 174.900 0.030 0.000 1.274 203 G CA -0.022 45.083 45.100 0.009 0.000 1.018 203 G HN 1.145 nan 8.290 nan 0.000 0.486 204 A N -0.753 122.080 122.820 0.023 0.000 1.940 204 A HA 0.289 4.609 4.320 0.000 0.000 0.219 204 A C 2.530 180.129 177.584 0.024 0.000 1.176 204 A CA 2.850 54.889 52.037 0.004 0.000 0.631 204 A CB -0.811 18.178 19.000 -0.018 0.000 0.814 204 A HN 2.231 nan 8.150 nan 0.000 0.446 205 G N -1.581 107.269 108.800 0.083 0.000 2.985 205 G HA2 0.443 4.403 3.960 0.000 0.000 0.209 205 G HA3 0.443 4.403 3.960 0.000 0.000 0.209 205 G C 0.491 175.572 174.900 0.303 0.000 1.165 205 G CA 0.756 45.976 45.100 0.201 0.000 0.776 205 G HN 0.801 nan 8.290 nan 0.000 0.541 206 A N -0.657 122.299 122.820 0.226 0.000 2.282 206 A HA 0.749 5.070 4.320 0.000 0.000 0.324 206 A C 0.433 178.240 177.584 0.371 0.000 1.119 206 A CA -0.658 51.554 52.037 0.290 0.000 0.880 206 A CB 0.774 19.869 19.000 0.158 0.000 1.294 206 A HN -0.014 nan 8.150 nan 0.000 0.493 207 F N -0.499 119.479 119.950 0.046 0.000 2.270 207 F HA 0.122 4.650 4.527 0.000 0.000 0.295 207 F C 1.247 177.057 175.800 0.017 0.000 1.087 207 F CA 0.674 58.702 58.000 0.046 0.000 1.365 207 F CB -0.173 38.850 39.000 0.039 0.000 1.056 207 F HN 0.194 nan 8.300 nan 0.000 0.506 208 M N 1.777 121.501 119.600 0.207 0.000 2.319 208 M HA 0.122 4.602 4.480 0.000 0.000 0.343 208 M C 1.036 177.361 176.300 0.041 0.000 1.364 208 M CA -0.033 55.313 55.300 0.077 0.000 1.292 208 M CB 0.756 33.370 32.600 0.025 0.000 1.432 208 M HN -0.010 nan 8.290 nan 0.000 0.448 209 K N 1.859 122.276 120.400 0.028 0.000 2.062 209 K HA 0.034 4.354 4.320 0.000 0.000 0.205 209 K C 0.354 176.937 176.600 -0.030 0.000 1.051 209 K CA 0.998 57.288 56.287 0.005 0.000 0.941 209 K CB 0.159 32.662 32.500 0.004 0.000 0.719 209 K HN 0.510 nan 8.250 nan 0.000 0.440 210 K N 1.066 121.442 120.400 -0.039 0.000 2.118 210 K HA 0.114 4.434 4.320 0.000 0.000 0.267 210 K C 1.018 177.557 176.600 -0.102 0.000 0.991 210 K CA -0.373 55.877 56.287 -0.063 0.000 0.916 210 K CB 1.407 33.880 32.500 -0.045 0.000 1.041 210 K HN -0.196 nan 8.250 nan 0.000 0.455 211 L N 2.412 123.545 121.223 -0.149 0.000 2.042 211 L HA -0.209 4.131 4.340 0.000 0.000 0.210 211 L C 1.121 177.914 176.870 -0.129 0.000 1.076 211 L CA 2.125 56.836 54.840 -0.214 0.000 0.749 211 L CB -0.320 41.579 42.059 -0.267 0.000 0.893 211 L HN 0.688 nan 8.230 nan 0.000 0.432 212 D N -0.826 119.524 120.400 -0.083 0.000 2.219 212 D HA -0.157 4.483 4.640 0.000 0.000 0.205 212 D C 2.049 178.318 176.300 -0.052 0.000 0.970 212 D CA 1.075 55.042 54.000 -0.055 0.000 0.851 212 D CB 0.114 40.891 40.800 -0.039 0.000 0.943 212 D HN 0.530 nan 8.370 nan 0.000 0.488 213 E N -0.015 120.151 120.200 -0.056 0.000 2.076 213 E HA -0.035 4.315 4.350 0.000 0.000 0.190 213 E C 2.107 178.678 176.600 -0.047 0.000 0.979 213 E CA 0.722 57.094 56.400 -0.047 0.000 0.807 213 E CB -0.008 29.668 29.700 -0.041 0.000 0.761 213 E HN 0.217 nan 8.360 nan 0.000 0.454 214 A N 1.682 124.464 122.820 -0.062 0.000 1.933 214 A HA -0.203 4.117 4.320 0.000 0.000 0.218 214 A C 2.104 179.655 177.584 -0.054 0.000 1.175 214 A CA 1.464 53.463 52.037 -0.064 0.000 0.628 214 A CB -0.422 18.517 19.000 -0.101 0.000 0.814 214 A HN 0.068 nan 8.150 nan 0.000 0.444 215 R N -0.435 120.031 120.500 -0.056 0.000 2.075 215 R HA -0.102 4.238 4.340 0.000 0.000 0.232 215 R C 2.327 178.609 176.300 -0.030 0.000 1.126 215 R CA 1.547 57.624 56.100 -0.038 0.000 0.963 215 R CB -0.224 30.056 30.300 -0.034 0.000 0.858 215 R HN 0.506 nan 8.270 nan 0.000 0.435 216 R N 0.096 120.577 120.500 -0.032 0.000 2.115 216 R HA -0.118 4.222 4.340 0.000 0.000 0.230 216 R C 2.252 178.536 176.300 -0.027 0.000 1.111 216 R CA 1.102 57.186 56.100 -0.027 0.000 0.976 216 R CB -0.326 29.956 30.300 -0.029 0.000 0.870 216 R HN 0.196 nan 8.270 nan 0.000 0.445 217 L N 0.454 121.659 121.223 -0.030 0.000 2.044 217 L HA 0.022 4.362 4.340 0.000 0.000 0.205 217 L C 2.201 179.054 176.870 -0.029 0.000 1.075 217 L CA 1.825 56.648 54.840 -0.030 0.000 0.747 217 L CB -0.626 41.414 42.059 -0.033 0.000 0.903 217 L HN 0.098 nan 8.230 nan 0.000 0.435 218 A N -0.258 122.544 122.820 -0.030 0.000 1.902 218 A HA -0.247 4.073 4.320 0.000 0.000 0.217 218 A C 2.530 180.100 177.584 -0.023 0.000 1.181 218 A CA 1.815 53.835 52.037 -0.028 0.000 0.623 218 A CB -0.660 18.323 19.000 -0.028 0.000 0.818 218 A HN 0.519 nan 8.150 nan 0.000 0.443 219 R N -0.642 119.846 120.500 -0.020 0.000 2.073 219 R HA -0.092 4.248 4.340 0.000 0.000 0.234 219 R C 2.026 178.318 176.300 -0.014 0.000 1.134 219 R CA 1.790 57.881 56.100 -0.015 0.000 0.952 219 R CB -0.560 29.732 30.300 -0.013 0.000 0.850 219 R HN 0.285 nan 8.270 nan 0.000 0.433 220 V N 0.739 120.644 119.914 -0.015 0.000 2.427 220 V HA -0.200 3.920 4.120 0.000 0.000 0.248 220 V C 2.099 178.185 176.094 -0.014 0.000 1.051 220 V CA 1.827 64.119 62.300 -0.013 0.000 1.048 220 V CB -0.169 31.646 31.823 -0.013 0.000 0.666 220 V HN 0.431 nan 8.190 nan 0.000 0.456 221 M N -1.187 118.403 119.600 -0.018 0.000 2.175 221 M HA -0.119 4.361 4.480 0.000 0.000 0.264 221 M C 2.103 178.394 176.300 -0.016 0.000 1.063 221 M CA 1.638 56.926 55.300 -0.020 0.000 1.119 221 M CB -0.364 32.221 32.600 -0.025 0.000 1.377 221 M HN 0.308 nan 8.290 nan 0.000 0.415 222 V N 0.659 120.564 119.914 -0.014 0.000 2.343 222 V HA -0.290 3.830 4.120 0.000 0.000 0.247 222 V C 1.874 177.965 176.094 -0.005 0.000 1.051 222 V CA 2.349 64.643 62.300 -0.010 0.000 1.036 222 V CB -0.764 31.052 31.823 -0.011 0.000 0.654 222 V HN 0.485 nan 8.190 nan 0.000 0.451 223 D N -0.034 120.363 120.400 -0.005 0.000 2.149 223 D HA -0.183 4.457 4.640 0.000 0.000 0.198 223 D C 1.971 178.270 176.300 -0.002 0.000 0.990 223 D CA 1.468 55.467 54.000 -0.002 0.000 0.839 223 D CB -0.164 40.635 40.800 -0.003 0.000 0.948 223 D HN 0.450 nan 8.370 nan 0.000 0.460 224 I N 0.087 120.654 120.570 -0.005 0.000 2.226 224 I HA -0.129 4.041 4.170 0.000 0.000 0.245 224 I C 2.475 178.590 176.117 -0.004 0.000 1.100 224 I CA 1.278 62.575 61.300 -0.005 0.000 1.374 224 I CB -0.541 37.453 38.000 -0.009 0.000 1.057 224 I HN 0.181 nan 8.210 nan 0.000 0.413 225 G N 0.784 109.581 108.800 -0.005 0.000 2.402 225 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 225 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 225 G C 1.711 176.612 174.900 0.001 0.000 1.162 225 G CA 0.385 45.483 45.100 -0.003 0.000 0.777 225 G HN 0.311 nan 8.290 nan 0.000 0.539 226 K N 0.122 120.524 120.400 0.003 0.000 2.211 226 K HA 0.007 4.327 4.320 0.000 0.000 0.203 226 K C 2.622 179.225 176.600 0.005 0.000 1.050 226 K CA 0.493 56.783 56.287 0.005 0.000 0.945 226 K CB -0.101 32.403 32.500 0.007 0.000 0.732 226 K HN 0.173 nan 8.250 nan 0.000 0.451 227 R N 0.668 121.170 120.500 0.003 0.000 2.120 227 R HA -0.086 4.254 4.340 0.000 0.000 0.234 227 R C 1.760 178.063 176.300 0.004 0.000 1.123 227 R CA 1.399 57.502 56.100 0.004 0.000 0.975 227 R CB -0.065 30.237 30.300 0.004 0.000 0.866 227 R HN 0.127 nan 8.270 nan 0.000 0.446 228 V N -3.464 116.452 119.914 0.003 0.000 3.177 228 V HA 0.472 4.592 4.120 0.000 0.000 0.342 228 V C 0.815 176.911 176.094 0.003 0.000 1.379 228 V CA 0.201 62.503 62.300 0.003 0.000 1.191 228 V CB 0.176 32.001 31.823 0.003 0.000 1.167 228 V HN 0.397 nan 8.190 nan 0.000 0.471 229 G N 0.951 109.753 108.800 0.003 0.000 2.162 229 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 229 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 229 G C 0.275 175.177 174.900 0.003 0.000 0.976 229 G CA 0.188 45.290 45.100 0.003 0.000 0.655 229 G HN 0.569 nan 8.290 nan 0.000 0.533 230 R N 0.029 120.531 120.500 0.004 0.000 2.459 230 R HA 0.453 4.793 4.340 0.000 0.000 0.281 230 R C 0.562 176.867 176.300 0.009 0.000 1.050 230 R CA -0.757 55.346 56.100 0.005 0.000 1.055 230 R CB 0.446 30.749 30.300 0.005 0.000 1.045 230 R HN 0.330 nan 8.270 nan 0.000 0.495 231 R N 1.286 121.792 120.500 0.011 0.000 2.325 231 R HA 0.178 4.518 4.340 0.000 0.000 0.323 231 R C -0.357 175.957 176.300 0.025 0.000 1.177 231 R CA 0.102 56.214 56.100 0.019 0.000 1.018 231 R CB 0.357 30.669 30.300 0.018 0.000 1.070 231 R HN 0.450 nan 8.270 nan 0.000 0.495 232 T N 3.474 118.040 114.554 0.020 0.000 2.859 232 T HA 0.518 4.868 4.350 0.000 0.000 0.281 232 T C -0.101 174.605 174.700 0.010 0.000 1.005 232 T CA -0.648 61.460 62.100 0.013 0.000 1.025 232 T CB 1.681 70.551 68.868 0.004 0.000 0.977 232 T HN 0.330 nan 8.240 nan 0.000 0.458 233 M N 1.774 121.370 119.600 -0.006 0.000 2.578 233 M HA 0.768 5.248 4.480 0.000 0.000 0.276 233 M C -2.296 173.961 176.300 -0.071 0.000 1.245 233 M CA -0.770 54.505 55.300 -0.042 0.000 0.871 233 M CB 1.898 34.470 32.600 -0.047 0.000 1.722 233 M HN 0.792 nan 8.290 nan 0.000 0.473 234 A N 2.177 124.935 122.820 -0.103 0.000 2.594 234 A HA 0.767 5.087 4.320 0.000 0.000 0.295 234 A C -1.476 176.043 177.584 -0.107 0.000 1.071 234 A CA -0.318 51.665 52.037 -0.090 0.000 0.685 234 A CB 1.503 20.473 19.000 -0.050 0.000 1.285 234 A HN 1.452 nan 8.150 nan 0.000 0.405 235 V N -0.749 119.117 119.914 -0.080 0.000 2.769 235 V HA 0.821 4.941 4.120 0.000 0.000 0.312 235 V C -0.636 175.454 176.094 -0.007 0.000 1.061 235 V CA -0.749 61.522 62.300 -0.049 0.000 0.931 235 V CB 1.576 33.372 31.823 -0.045 0.000 1.010 235 V HN 0.712 nan 8.190 nan 0.000 0.433 236 I N 4.427 125.016 120.570 0.032 0.000 2.328 236 I HA 0.559 4.729 4.170 0.000 0.000 0.287 236 I C 0.373 176.582 176.117 0.152 0.000 1.012 236 I CA -0.017 61.318 61.300 0.059 0.000 1.195 236 I CB 1.677 39.705 38.000 0.048 0.000 1.350 236 I HN 0.988 nan 8.210 nan 0.000 0.464 237 S N 2.948 118.724 115.700 0.125 0.000 2.648 237 S HA 0.437 4.907 4.470 0.000 0.000 0.305 237 S C -0.736 173.987 174.600 0.206 0.000 1.094 237 S CA -0.981 57.318 58.200 0.166 0.000 0.983 237 S CB 2.153 65.394 63.200 0.069 0.000 1.101 237 S HN 0.525 nan 8.310 nan 0.000 0.514 238 D N 0.247 120.783 120.400 0.228 0.000 2.417 238 D HA 0.323 4.963 4.640 0.000 0.000 0.250 238 D C -0.150 176.215 176.300 0.110 0.000 1.166 238 D CA 0.129 54.266 54.000 0.227 0.000 0.881 238 D CB 0.659 41.559 40.800 0.167 0.000 1.164 238 D HN 0.499 nan 8.370 nan 0.000 0.467 239 M N 2.763 122.421 119.600 0.097 0.000 2.848 239 M HA 0.116 4.596 4.480 0.000 0.000 0.420 239 M C 0.792 177.130 176.300 0.063 0.000 1.304 239 M CA -0.133 55.207 55.300 0.067 0.000 0.844 239 M CB -0.189 32.451 32.600 0.065 0.000 1.451 239 M HN 0.334 nan 8.290 nan 0.000 0.511 240 S N -0.678 115.062 115.700 0.067 0.000 2.436 240 S HA 0.060 4.530 4.470 0.000 0.000 0.228 240 S C 0.603 175.225 174.600 0.037 0.000 1.014 240 S CA 0.260 58.491 58.200 0.051 0.000 0.950 240 S CB -0.261 62.977 63.200 0.064 0.000 0.784 240 S HN 0.670 nan 8.310 nan 0.000 0.504 241 Q N -0.041 119.781 119.800 0.037 0.000 2.484 241 Q HA 0.690 5.031 4.340 0.000 0.000 0.285 241 Q C -3.434 172.577 176.000 0.020 0.000 1.097 241 Q CA -2.813 53.005 55.803 0.025 0.000 0.802 241 Q CB 0.978 29.730 28.738 0.023 0.000 1.444 241 Q HN -0.027 nan 8.270 nan 0.000 0.429 242 P HA 0.040 nan 4.420 nan 0.000 0.271 242 P C -0.996 176.288 177.300 -0.026 0.000 1.218 242 P CA -0.449 62.654 63.100 0.006 0.000 0.780 242 P CB 0.375 32.084 31.700 0.015 0.000 0.901 243 L N 2.911 124.115 121.223 -0.032 0.000 2.367 243 L HA 0.490 4.830 4.340 0.000 0.000 0.275 243 L C 0.939 177.745 176.870 -0.108 0.000 1.129 243 L CA 1.323 56.125 54.840 -0.065 0.000 0.839 243 L CB -0.752 41.280 42.059 -0.045 0.000 1.133 243 L HN 0.778 nan 8.230 nan 0.000 0.453 244 G N 3.825 112.503 108.800 -0.203 0.000 2.539 244 G HA2 -0.353 3.607 3.960 0.000 0.000 0.256 244 G HA3 -0.353 3.607 3.960 0.000 0.000 0.256 244 G C 0.117 174.770 174.900 -0.412 0.000 1.233 244 G CA 0.548 45.455 45.100 -0.321 0.000 0.936 244 G HN 0.642 nan 8.290 nan 0.000 0.571 245 Y N 0.074 120.381 120.300 0.010 0.000 2.638 245 Y HA 0.634 5.185 4.550 0.000 0.000 0.275 245 Y C 2.037 177.962 175.900 0.042 0.000 1.122 245 Y CA 0.766 58.888 58.100 0.036 0.000 1.266 245 Y CB -0.254 38.235 38.460 0.049 0.000 1.317 245 Y HN 0.918 nan 8.280 nan 0.000 0.501 246 A N 1.022 123.942 122.820 0.167 0.000 2.363 246 A HA 0.600 4.920 4.320 0.000 0.000 0.270 246 A C -0.776 176.841 177.584 0.055 0.000 1.121 246 A CA -0.194 51.902 52.037 0.098 0.000 0.800 246 A CB 0.243 19.277 19.000 0.057 0.000 1.052 246 A HN -0.001 nan 8.150 nan 0.000 0.493 247 V N 2.471 122.416 119.914 0.052 0.000 2.447 247 V HA 0.753 4.873 4.120 0.000 0.000 0.292 247 V C 0.627 176.739 176.094 0.031 0.000 1.021 247 V CA 0.599 62.920 62.300 0.036 0.000 0.850 247 V CB 0.698 32.545 31.823 0.040 0.000 1.005 247 V HN 1.731 nan 8.190 nan 0.000 0.426 248 G N 4.351 113.161 108.800 0.017 0.000 2.553 248 G HA2 0.098 4.058 3.960 0.000 0.000 0.106 248 G HA3 0.098 4.058 3.960 0.000 0.000 0.106 248 G C -0.287 174.615 174.900 0.003 0.000 1.126 248 G CA 0.347 45.456 45.100 0.014 0.000 1.075 248 G HN 0.418 nan 8.290 nan 0.000 0.472 249 N N -0.780 117.919 118.700 -0.002 0.000 3.400 249 N HA 0.191 4.931 4.740 0.000 0.000 0.246 249 N C 2.169 177.672 175.510 -0.012 0.000 1.034 249 N CA 0.716 53.762 53.050 -0.007 0.000 1.158 249 N CB -0.105 38.380 38.487 -0.004 0.000 1.349 249 N HN 0.625 nan 8.380 nan 0.000 0.865 250 A N 1.741 124.553 122.820 -0.013 0.000 1.972 250 A HA 0.017 4.337 4.320 0.000 0.000 0.219 250 A C 2.235 179.802 177.584 -0.028 0.000 1.169 250 A CA 1.131 53.158 52.037 -0.016 0.000 0.635 250 A CB -0.780 18.211 19.000 -0.016 0.000 0.810 250 A HN 0.209 nan 8.150 nan 0.000 0.446 251 L N -1.064 120.130 121.223 -0.048 0.000 2.156 251 L HA -0.110 4.230 4.340 0.000 0.000 0.208 251 L C 2.456 179.307 176.870 -0.031 0.000 1.095 251 L CA 1.128 55.926 54.840 -0.070 0.000 0.770 251 L CB -0.340 41.655 42.059 -0.107 0.000 0.914 251 L HN 0.442 nan 8.230 nan 0.000 0.439 252 E N -0.589 119.600 120.200 -0.018 0.000 2.216 252 E HA -0.118 4.232 4.350 0.000 0.000 0.192 252 E C 2.250 178.842 176.600 -0.013 0.000 0.988 252 E CA 0.652 57.044 56.400 -0.013 0.000 0.834 252 E CB 0.222 29.915 29.700 -0.012 0.000 0.772 252 E HN 0.262 nan 8.360 nan 0.000 0.479 253 V N 1.676 121.591 119.914 0.001 0.000 2.453 253 V HA -0.225 3.896 4.120 0.000 0.000 0.247 253 V C 1.991 178.098 176.094 0.021 0.000 1.048 253 V CA 1.597 63.917 62.300 0.034 0.000 1.049 253 V CB -0.261 31.600 31.823 0.062 0.000 0.672 253 V HN 0.178 nan 8.190 nan 0.000 0.457 254 K N -0.090 120.314 120.400 0.005 0.000 2.148 254 K HA -0.190 4.130 4.320 0.000 0.000 0.204 254 K C 2.129 178.717 176.600 -0.020 0.000 1.050 254 K CA 1.405 57.691 56.287 -0.001 0.000 0.942 254 K CB -0.050 32.443 32.500 -0.012 0.000 0.724 254 K HN 0.540 nan 8.250 nan 0.000 0.446 255 E N 0.993 121.179 120.200 -0.024 0.000 2.107 255 E HA -0.122 4.229 4.350 0.000 0.000 0.191 255 E C 1.944 178.504 176.600 -0.065 0.000 0.982 255 E CA 0.792 57.177 56.400 -0.024 0.000 0.809 255 E CB 0.033 29.730 29.700 -0.005 0.000 0.756 255 E HN 0.287 nan 8.360 nan 0.000 0.459 256 A N 1.130 123.890 122.820 -0.099 0.000 1.902 256 A HA -0.163 4.157 4.320 0.000 0.000 0.217 256 A C 2.152 179.570 177.584 -0.277 0.000 1.181 256 A CA 1.303 53.225 52.037 -0.192 0.000 0.623 256 A CB -0.634 18.230 19.000 -0.225 0.000 0.818 256 A HN 0.336 nan 8.150 nan 0.000 0.443 257 I N -0.368 120.062 120.570 -0.234 0.000 2.226 257 I HA -0.270 3.901 4.170 0.000 0.000 0.245 257 I C 2.445 178.499 176.117 -0.105 0.000 1.100 257 I CA 1.694 62.882 61.300 -0.187 0.000 1.374 257 I CB -0.502 37.484 38.000 -0.022 0.000 1.057 257 I HN 0.442 nan 8.210 nan 0.000 0.413 258 E N 0.182 120.341 120.200 -0.068 0.000 2.150 258 E HA -0.155 4.195 4.350 0.000 0.000 0.193 258 E C 2.088 178.659 176.600 -0.049 0.000 0.985 258 E CA 1.647 58.023 56.400 -0.041 0.000 0.814 258 E CB -0.111 29.575 29.700 -0.024 0.000 0.752 258 E HN 0.489 nan 8.360 nan 0.000 0.466 259 T N 1.432 115.942 114.554 -0.073 0.000 2.812 259 T HA -0.042 4.308 4.350 0.000 0.000 0.264 259 T C 1.926 176.582 174.700 -0.074 0.000 1.042 259 T CA 0.614 62.674 62.100 -0.067 0.000 1.140 259 T CB -0.077 68.742 68.868 -0.081 0.000 0.870 259 T HN 0.085 nan 8.240 nan 0.000 0.445 260 L N 0.374 121.526 121.223 -0.119 0.000 2.275 260 L HA 0.029 4.369 4.340 0.000 0.000 0.215 260 L C 2.296 179.135 176.870 -0.052 0.000 1.119 260 L CA 1.079 55.854 54.840 -0.108 0.000 0.790 260 L CB -0.338 41.604 42.059 -0.196 0.000 0.919 260 L HN 0.171 nan 8.230 nan 0.000 0.443 261 K N -0.071 120.305 120.400 -0.041 0.000 2.444 261 K HA 0.140 4.461 4.320 0.000 0.000 0.193 261 K C 1.050 177.646 176.600 -0.007 0.000 1.024 261 K CA 0.563 56.843 56.287 -0.013 0.000 1.077 261 K CB 0.407 32.904 32.500 -0.005 0.000 0.833 261 K HN 0.348 nan 8.250 nan 0.000 0.517 262 G N 2.009 110.802 108.800 -0.011 0.000 2.137 262 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 262 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 262 G C -0.147 174.758 174.900 0.008 0.000 1.002 262 G CA 0.122 45.222 45.100 0.001 0.000 0.702 262 G HN 0.476 nan 8.290 nan 0.000 0.515 263 N N -0.296 118.403 118.700 -0.002 0.000 2.377 263 N HA 0.452 5.192 4.740 0.000 0.000 0.259 263 N C 0.998 176.500 175.510 -0.014 0.000 1.332 263 N CA 0.000 53.049 53.050 -0.002 0.000 0.877 263 N CB 1.013 39.497 38.487 -0.005 0.000 1.299 263 N HN 0.502 nan 8.380 nan 0.000 0.501 264 G N 1.089 109.879 108.800 -0.016 0.000 2.537 264 G HA2 0.387 4.347 3.960 0.000 0.000 0.297 264 G HA3 0.387 4.347 3.960 0.000 0.000 0.297 264 G C -2.377 172.492 174.900 -0.051 0.000 1.310 264 G CA -1.095 43.992 45.100 -0.022 0.000 1.027 264 G HN -0.100 nan 8.290 nan 0.000 0.505 265 P HA 0.107 nan 4.420 nan 0.000 0.271 265 P C -0.000 177.235 177.300 -0.108 0.000 1.216 265 P CA 0.143 63.170 63.100 -0.122 0.000 0.771 265 P CB 0.850 32.427 31.700 -0.206 0.000 0.864 266 H N 1.286 120.346 119.070 -0.018 0.000 2.390 266 H HA -0.190 4.366 4.556 0.000 0.000 0.298 266 H C 1.800 177.098 175.328 -0.051 0.000 1.106 266 H CA 1.804 57.837 56.048 -0.026 0.000 1.297 266 H CB 0.059 29.815 29.762 -0.010 0.000 1.375 266 H HN 0.563 nan 8.280 nan 0.000 0.509 267 D N 0.859 121.275 120.400 0.027 0.000 2.149 267 D HA -0.132 4.508 4.640 0.000 0.000 0.201 267 D C 2.207 178.486 176.300 -0.034 0.000 0.972 267 D CA 0.585 54.572 54.000 -0.020 0.000 0.835 267 D CB -0.533 40.229 40.800 -0.064 0.000 0.966 267 D HN 0.303 nan 8.370 nan 0.000 0.476 268 L N 1.294 122.482 121.223 -0.059 0.000 2.056 268 L HA -0.084 4.256 4.340 0.000 0.000 0.207 268 L C 2.241 179.093 176.870 -0.031 0.000 1.078 268 L CA 1.932 56.740 54.840 -0.054 0.000 0.749 268 L CB -1.064 40.952 42.059 -0.070 0.000 0.901 268 L HN -0.019 nan 8.230 nan 0.000 0.433 269 T N -0.721 113.826 114.554 -0.012 0.000 2.708 269 T HA -0.209 4.141 4.350 0.000 0.000 0.266 269 T C 1.720 176.422 174.700 0.003 0.000 1.037 269 T CA 1.586 63.688 62.100 0.002 0.000 1.146 269 T CB -0.222 68.667 68.868 0.035 0.000 0.865 269 T HN 0.406 nan 8.240 nan 0.000 0.435 270 E N 0.950 121.155 120.200 0.009 0.000 2.077 270 E HA -0.106 4.244 4.350 0.000 0.000 0.193 270 E C 1.990 178.589 176.600 -0.003 0.000 0.989 270 E CA 0.785 57.185 56.400 0.000 0.000 0.800 270 E CB -0.572 29.126 29.700 -0.003 0.000 0.746 270 E HN 0.309 nan 8.360 nan 0.000 0.452 271 L N -0.050 121.168 121.223 -0.007 0.000 2.046 271 L HA -0.146 4.194 4.340 0.000 0.000 0.208 271 L C 2.211 179.081 176.870 -0.000 0.000 1.077 271 L CA 1.770 56.608 54.840 -0.005 0.000 0.747 271 L CB -0.801 41.250 42.059 -0.014 0.000 0.896 271 L HN 0.334 nan 8.230 nan 0.000 0.432 272 C N -0.836 118.458 119.300 -0.009 0.000 2.446 272 C HA -0.107 4.353 4.460 0.000 0.000 0.277 272 C C 2.740 177.730 174.990 0.001 0.000 1.275 272 C CA 0.605 59.617 59.018 -0.011 0.000 1.727 272 C CB -1.028 26.696 27.740 -0.027 0.000 2.010 272 C HN 0.546 nan 8.230 nan 0.000 0.486 273 L N 0.256 121.479 121.223 -0.001 0.000 2.201 273 L HA -0.128 4.213 4.340 0.000 0.000 0.212 273 L C 2.615 179.490 176.870 0.009 0.000 1.105 273 L CA 1.411 56.251 54.840 -0.000 0.000 0.775 273 L CB -0.811 41.244 42.059 -0.006 0.000 0.913 273 L HN 0.418 nan 8.230 nan 0.000 0.440 274 T N -0.193 114.376 114.554 0.026 0.000 2.809 274 T HA -0.061 4.289 4.350 0.000 0.000 0.260 274 T C 1.966 176.754 174.700 0.146 0.000 1.039 274 T CA 0.830 62.968 62.100 0.063 0.000 1.141 274 T CB -0.066 68.836 68.868 0.057 0.000 0.869 274 T HN 0.152 nan 8.240 nan 0.000 0.437 275 L N 0.699 121.983 121.223 0.101 0.000 2.056 275 L HA 0.020 4.360 4.340 0.000 0.000 0.207 275 L C 2.929 179.868 176.870 0.114 0.000 1.078 275 L CA 1.223 56.129 54.840 0.111 0.000 0.749 275 L CB -0.831 41.253 42.059 0.042 0.000 0.901 275 L HN 0.369 nan 8.230 nan 0.000 0.433 276 G N -1.016 107.821 108.800 0.062 0.000 2.446 276 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 276 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 276 G C 1.699 176.628 174.900 0.048 0.000 1.168 276 G CA 0.951 46.077 45.100 0.043 0.000 0.771 276 G HN 0.350 nan 8.290 nan 0.000 0.551 277 S N 0.124 115.835 115.700 0.018 0.000 2.387 277 S HA -0.157 4.313 4.470 0.000 0.000 0.230 277 S C 1.995 176.562 174.600 -0.054 0.000 1.035 277 S CA 1.610 59.782 58.200 -0.048 0.000 1.014 277 S CB -0.372 62.744 63.200 -0.140 0.000 0.836 277 S HN 0.646 nan 8.310 nan 0.000 0.466 278 H N 0.346 119.446 119.070 0.050 0.000 2.436 278 H HA 0.194 4.750 4.556 0.000 0.000 0.294 278 H C 2.159 177.556 175.328 0.116 0.000 1.048 278 H CA 1.179 57.282 56.048 0.091 0.000 1.353 278 H CB -0.080 29.714 29.762 0.053 0.000 1.414 278 H HN 0.293 nan 8.280 nan 0.000 0.536 279 M N -0.529 119.177 119.600 0.177 0.000 2.099 279 M HA -0.149 4.331 4.480 0.000 0.000 0.262 279 M C 2.118 178.468 176.300 0.083 0.000 1.067 279 M CA 1.053 56.419 55.300 0.110 0.000 1.124 279 M CB 0.025 32.668 32.600 0.071 0.000 1.353 279 M HN 0.115 nan 8.290 nan 0.000 0.410 280 V N -0.587 119.373 119.914 0.077 0.000 2.295 280 V HA -0.287 3.833 4.120 0.000 0.000 0.246 280 V C 2.168 178.304 176.094 0.071 0.000 1.049 280 V CA 1.929 64.263 62.300 0.057 0.000 1.024 280 V CB -0.920 30.931 31.823 0.047 0.000 0.648 280 V HN 0.412 nan 8.190 nan 0.000 0.447 281 Y N 0.546 120.836 120.300 -0.018 0.000 2.145 281 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 281 Y C 2.206 178.107 175.900 0.003 0.000 1.145 281 Y CA 1.655 59.742 58.100 -0.021 0.000 1.148 281 Y CB -0.287 38.141 38.460 -0.054 0.000 0.981 281 Y HN 0.128 nan 8.280 nan 0.000 0.507 282 L N -0.333 120.894 121.223 0.007 0.000 2.201 282 L HA -0.131 4.209 4.340 0.000 0.000 0.212 282 L C 2.354 179.169 176.870 -0.093 0.000 1.105 282 L CA 0.963 55.762 54.840 -0.068 0.000 0.775 282 L CB -0.701 41.396 42.059 0.064 0.000 0.913 282 L HN 0.350 nan 8.230 nan 0.000 0.440 283 A N -0.738 122.048 122.820 -0.057 0.000 2.251 283 A HA -0.003 4.317 4.320 0.000 0.000 0.209 283 A C 0.895 178.433 177.584 -0.077 0.000 1.187 283 A CA 0.046 52.053 52.037 -0.050 0.000 0.823 283 A CB -0.262 18.726 19.000 -0.019 0.000 0.846 283 A HN 0.513 nan 8.150 nan 0.000 0.486 284 E N -1.093 119.026 120.200 -0.136 0.000 2.791 284 E HA -0.196 4.154 4.350 0.000 0.000 0.271 284 E C 0.212 176.766 176.600 -0.078 0.000 1.044 284 E CA 0.688 57.000 56.400 -0.146 0.000 0.814 284 E CB -0.922 28.703 29.700 -0.124 0.000 1.400 284 E HN 0.400 nan 8.360 nan 0.000 0.423 285 K N -0.728 119.643 120.400 -0.048 0.000 2.417 285 K HA 0.391 4.711 4.320 0.000 0.000 0.196 285 K C 0.116 176.716 176.600 -0.001 0.000 1.023 285 K CA 0.776 57.052 56.287 -0.019 0.000 1.122 285 K CB 1.097 33.592 32.500 -0.008 0.000 0.850 285 K HN 0.317 nan 8.250 nan 0.000 0.521 286 A N 0.377 123.201 122.820 0.008 0.000 2.582 286 A HA 0.441 4.761 4.320 0.000 0.000 0.297 286 A C -2.520 175.109 177.584 0.076 0.000 1.059 286 A CA -0.899 51.163 52.037 0.041 0.000 0.705 286 A CB 1.215 20.249 19.000 0.056 0.000 1.279 286 A HN -0.172 nan 8.150 nan 0.000 0.404 287 P HA -0.060 nan 4.420 nan 0.000 0.218 287 P C 0.640 178.076 177.300 0.228 0.000 1.148 287 P CA 2.065 65.227 63.100 0.103 0.000 0.822 287 P CB 0.196 31.931 31.700 0.059 0.000 0.784 288 S N -3.469 112.351 115.700 0.201 0.000 2.688 288 S HA 0.341 4.811 4.470 0.000 0.000 0.275 288 S C 0.608 175.185 174.600 -0.038 0.000 1.175 288 S CA -0.843 57.410 58.200 0.087 0.000 0.818 288 S CB 0.311 63.503 63.200 -0.013 0.000 1.157 288 S HN -0.144 nan 8.310 nan 0.000 0.482 289 L N 0.542 121.595 121.223 -0.283 0.000 2.093 289 L HA 0.020 4.360 4.340 0.000 0.000 0.208 289 L C 2.357 179.136 176.870 -0.151 0.000 1.085 289 L CA 1.835 56.502 54.840 -0.288 0.000 0.755 289 L CB -0.588 41.219 42.059 -0.420 0.000 0.904 289 L HN 0.853 nan 8.230 nan 0.000 0.435 290 D N 0.077 120.409 120.400 -0.114 0.000 2.117 290 D HA -0.245 4.395 4.640 0.000 0.000 0.198 290 D C 2.117 178.392 176.300 -0.041 0.000 0.982 290 D CA 1.176 55.133 54.000 -0.070 0.000 0.828 290 D CB 0.197 40.962 40.800 -0.058 0.000 0.967 290 D HN 0.277 nan 8.370 nan 0.000 0.464 291 E N -0.509 119.677 120.200 -0.024 0.000 2.072 291 E HA -0.145 4.205 4.350 0.000 0.000 0.191 291 E C 1.994 178.594 176.600 0.000 0.000 0.985 291 E CA 0.881 57.279 56.400 -0.004 0.000 0.801 291 E CB -0.162 29.547 29.700 0.014 0.000 0.750 291 E HN 0.293 nan 8.360 nan 0.000 0.452 292 A N 1.515 124.338 122.820 0.004 0.000 1.940 292 A HA -0.213 4.107 4.320 0.000 0.000 0.219 292 A C 2.207 179.785 177.584 -0.010 0.000 1.176 292 A CA 1.661 53.704 52.037 0.010 0.000 0.631 292 A CB -0.562 18.454 19.000 0.026 0.000 0.814 292 A HN 0.232 nan 8.150 nan 0.000 0.446 293 R N -0.609 119.874 120.500 -0.029 0.000 2.090 293 R HA -0.083 4.257 4.340 0.000 0.000 0.228 293 R C 2.399 178.688 176.300 -0.017 0.000 1.110 293 R CA 1.378 57.461 56.100 -0.028 0.000 0.973 293 R CB -0.249 30.026 30.300 -0.042 0.000 0.869 293 R HN 0.551 nan 8.270 nan 0.000 0.440 294 R N 0.460 120.951 120.500 -0.016 0.000 2.096 294 R HA -0.092 4.248 4.340 0.000 0.000 0.235 294 R C 2.115 178.412 176.300 -0.005 0.000 1.127 294 R CA 1.330 57.424 56.100 -0.010 0.000 0.968 294 R CB -0.227 30.067 30.300 -0.010 0.000 0.861 294 R HN 0.260 nan 8.270 nan 0.000 0.440 295 L N 0.488 121.710 121.223 -0.002 0.000 1.994 295 L HA -0.200 4.140 4.340 0.000 0.000 0.208 295 L C 2.455 179.325 176.870 0.002 0.000 1.071 295 L CA 1.293 56.135 54.840 0.002 0.000 0.745 295 L CB -0.512 41.550 42.059 0.005 0.000 0.892 295 L HN 0.274 nan 8.230 nan 0.000 0.431 296 L N -0.398 120.824 121.223 -0.000 0.000 2.042 296 L HA -0.229 4.111 4.340 0.000 0.000 0.210 296 L C 2.533 179.402 176.870 -0.003 0.000 1.076 296 L CA 1.432 56.271 54.840 -0.001 0.000 0.749 296 L CB -0.601 41.456 42.059 -0.004 0.000 0.893 296 L HN 0.310 nan 8.230 nan 0.000 0.432 297 E N -0.482 119.716 120.200 -0.004 0.000 2.110 297 E HA -0.215 4.135 4.350 0.000 0.000 0.193 297 E C 2.139 178.739 176.600 -0.000 0.000 0.988 297 E CA 0.707 57.105 56.400 -0.003 0.000 0.804 297 E CB -0.000 29.696 29.700 -0.006 0.000 0.745 297 E HN 0.323 nan 8.360 nan 0.000 0.458 298 E N 0.642 120.842 120.200 0.001 0.000 2.107 298 E HA -0.074 4.276 4.350 0.000 0.000 0.191 298 E C 1.973 178.577 176.600 0.006 0.000 0.982 298 E CA 0.852 57.254 56.400 0.003 0.000 0.809 298 E CB -0.059 29.643 29.700 0.003 0.000 0.756 298 E HN 0.214 nan 8.360 nan 0.000 0.459 299 A N 0.638 123.462 122.820 0.006 0.000 1.972 299 A HA -0.128 4.193 4.320 0.000 0.000 0.219 299 A C 2.312 179.902 177.584 0.010 0.000 1.169 299 A CA 1.027 53.071 52.037 0.010 0.000 0.635 299 A CB -0.466 18.540 19.000 0.010 0.000 0.810 299 A HN 0.233 nan 8.150 nan 0.000 0.446 300 I N -1.439 119.134 120.570 0.005 0.000 2.277 300 I HA -0.162 4.008 4.170 0.000 0.000 0.243 300 I C 2.663 178.784 176.117 0.007 0.000 1.094 300 I CA 1.415 62.717 61.300 0.003 0.000 1.393 300 I CB -0.257 37.741 38.000 -0.003 0.000 1.078 300 I HN 0.323 nan 8.210 nan 0.000 0.417 301 R N 0.955 121.459 120.500 0.007 0.000 2.096 301 R HA -0.177 4.164 4.340 0.000 0.000 0.235 301 R C 2.490 178.796 176.300 0.011 0.000 1.127 301 R CA 1.917 58.022 56.100 0.008 0.000 0.968 301 R CB -0.119 30.185 30.300 0.006 0.000 0.861 301 R HN 0.466 nan 8.270 nan 0.000 0.440 302 S N -1.713 113.994 115.700 0.012 0.000 2.371 302 S HA 0.073 4.544 4.470 0.000 0.000 0.224 302 S C 1.485 176.096 174.600 0.018 0.000 1.029 302 S CA 0.903 59.111 58.200 0.014 0.000 0.978 302 S CB 0.274 63.482 63.200 0.014 0.000 0.833 302 S HN 0.577 nan 8.310 nan 0.000 0.466 303 G N 0.106 108.919 108.800 0.021 0.000 2.205 303 G HA2 -0.023 3.938 3.960 0.000 0.000 0.180 303 G HA3 -0.023 3.938 3.960 0.000 0.000 0.180 303 G C 0.874 175.797 174.900 0.038 0.000 1.004 303 G CA 0.182 45.300 45.100 0.029 0.000 0.670 303 G HN 1.081 nan 8.290 nan 0.000 0.496 304 A N 0.454 123.295 122.820 0.034 0.000 1.969 304 A HA 0.515 4.835 4.320 0.000 0.000 0.218 304 A C 2.721 180.336 177.584 0.052 0.000 1.169 304 A CA 2.373 54.434 52.037 0.040 0.000 0.635 304 A CB -0.625 18.393 19.000 0.031 0.000 0.810 304 A HN 1.678 nan 8.150 nan 0.000 0.445 305 A N -0.272 122.574 122.820 0.043 0.000 1.873 305 A HA -0.060 4.260 4.320 0.000 0.000 0.215 305 A C 2.033 179.667 177.584 0.083 0.000 1.186 305 A CA 1.677 53.741 52.037 0.046 0.000 0.616 305 A CB -0.499 18.509 19.000 0.013 0.000 0.823 305 A HN 0.525 nan 8.150 nan 0.000 0.442 306 I N -0.382 120.236 120.570 0.080 0.000 2.546 306 I HA -0.041 4.129 4.170 0.000 0.000 0.255 306 I C 2.461 178.691 176.117 0.188 0.000 1.163 306 I CA 0.928 62.308 61.300 0.132 0.000 1.457 306 I CB -0.319 37.734 38.000 0.088 0.000 1.092 306 I HN 0.274 nan 8.210 nan 0.000 0.434 307 A N 0.288 123.186 122.820 0.130 0.000 1.898 307 A HA -0.001 4.319 4.320 0.000 0.000 0.216 307 A C 2.464 180.131 177.584 0.139 0.000 1.181 307 A CA 1.416 53.523 52.037 0.116 0.000 0.620 307 A CB -1.120 17.927 19.000 0.078 0.000 0.819 307 A HN 0.445 nan 8.150 nan 0.000 0.442 308 A N -1.540 121.368 122.820 0.148 0.000 2.067 308 A HA 0.034 4.354 4.320 0.000 0.000 0.219 308 A C 1.921 179.661 177.584 0.259 0.000 1.158 308 A CA 1.410 53.544 52.037 0.162 0.000 0.661 308 A CB -0.614 18.459 19.000 0.121 0.000 0.801 308 A HN 0.584 nan 8.150 nan 0.000 0.452 309 F N 0.900 120.928 119.950 0.130 0.000 2.128 309 F HA -0.053 4.474 4.527 0.000 0.000 0.295 309 F C 2.076 178.022 175.800 0.244 0.000 1.100 309 F CA 1.779 59.903 58.000 0.206 0.000 1.260 309 F CB -0.264 38.815 39.000 0.133 0.000 1.009 309 F HN 0.131 nan 8.300 nan 0.000 0.476 310 K N -0.672 119.792 120.400 0.106 0.000 2.063 310 K HA -0.148 4.172 4.320 0.000 0.000 0.208 310 K C 1.994 178.589 176.600 -0.009 0.000 1.048 310 K CA 1.978 58.257 56.287 -0.012 0.000 0.928 310 K CB -0.735 31.798 32.500 0.056 0.000 0.713 310 K HN 0.217 nan 8.250 nan 0.000 0.442 311 T N 1.253 115.846 114.554 0.066 0.000 2.746 311 T HA -0.147 4.204 4.350 0.000 0.000 0.267 311 T C 1.437 176.192 174.700 0.090 0.000 1.039 311 T CA 1.177 63.317 62.100 0.067 0.000 1.142 311 T CB -0.309 68.614 68.868 0.090 0.000 0.866 311 T HN 0.218 nan 8.240 nan 0.000 0.444 312 F N 1.965 121.911 119.950 -0.006 0.000 2.102 312 F HA -0.036 4.491 4.527 0.000 0.000 0.298 312 F C 1.833 177.657 175.800 0.040 0.000 1.105 312 F CA 1.072 59.088 58.000 0.028 0.000 1.239 312 F CB -0.722 38.312 39.000 0.057 0.000 0.991 312 F HN 0.070 nan 8.300 nan 0.000 0.474 313 L N 0.238 121.263 121.223 -0.329 0.000 1.976 313 L HA -0.203 4.137 4.340 0.000 0.000 0.209 313 L C 2.883 179.632 176.870 -0.202 0.000 1.071 313 L CA 1.481 56.125 54.840 -0.327 0.000 0.746 313 L CB -1.495 40.367 42.059 -0.328 0.000 0.890 313 L HN 0.255 nan 8.230 nan 0.000 0.432 314 A N 0.029 122.766 122.820 -0.138 0.000 1.940 314 A HA -0.191 4.129 4.320 0.000 0.000 0.219 314 A C 2.476 179.981 177.584 -0.132 0.000 1.176 314 A CA 1.754 53.729 52.037 -0.104 0.000 0.631 314 A CB -0.725 18.240 19.000 -0.059 0.000 0.814 314 A HN 0.450 nan 8.150 nan 0.000 0.446 315 A N -1.286 121.454 122.820 -0.134 0.000 2.070 315 A HA -0.152 4.169 4.320 0.000 0.000 0.220 315 A C 1.881 179.334 177.584 -0.217 0.000 1.159 315 A CA 1.546 53.508 52.037 -0.125 0.000 0.656 315 A CB -0.297 18.675 19.000 -0.047 0.000 0.800 315 A HN 0.652 nan 8.150 nan 0.000 0.453 316 Q N -2.159 117.406 119.800 -0.392 0.000 2.172 316 Q HA 0.340 4.680 4.340 0.000 0.000 0.217 316 Q C 0.838 176.545 176.000 -0.490 0.000 0.832 316 Q CA 0.280 55.734 55.803 -0.582 0.000 1.010 316 Q CB 0.627 28.711 28.738 -1.090 0.000 1.133 316 Q HN 0.807 nan 8.270 nan 0.000 0.489 317 G N 0.057 108.695 108.800 -0.269 0.000 2.176 317 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 317 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 317 G C 0.412 175.287 174.900 -0.042 0.000 0.986 317 G CA -0.406 44.644 45.100 -0.084 0.000 0.643 317 G HN 0.496 nan 8.290 nan 0.000 0.522 318 G N 0.016 108.770 108.800 -0.077 0.000 2.491 318 G HA2 0.405 4.366 3.960 0.000 0.000 0.242 318 G HA3 0.405 4.366 3.960 0.000 0.000 0.242 318 G C -0.228 174.668 174.900 -0.007 0.000 1.266 318 G CA 0.454 45.584 45.100 0.049 0.000 0.844 318 G HN 0.238 nan 8.290 nan 0.000 0.571 319 D N 2.145 122.548 120.400 0.005 0.000 2.435 319 D HA 0.254 4.894 4.640 0.000 0.000 0.230 319 D C 1.537 177.827 176.300 -0.018 0.000 1.215 319 D CA -0.007 53.990 54.000 -0.006 0.000 0.947 319 D CB 0.774 41.577 40.800 0.005 0.000 1.048 319 D HN 0.305 nan 8.370 nan 0.000 0.512 320 A N 2.849 125.650 122.820 -0.031 0.000 2.131 320 A HA -0.195 4.125 4.320 0.000 0.000 0.220 320 A C 2.078 179.662 177.584 0.001 0.000 1.158 320 A CA 1.618 53.634 52.037 -0.036 0.000 0.665 320 A CB -0.359 18.620 19.000 -0.034 0.000 0.795 320 A HN 0.578 nan 8.150 nan 0.000 0.460 321 S N -0.039 115.665 115.700 0.008 0.000 2.603 321 S HA -0.036 4.434 4.470 0.000 0.000 0.229 321 S C 1.495 176.113 174.600 0.030 0.000 0.972 321 S CA 0.906 59.118 58.200 0.020 0.000 0.935 321 S CB -0.970 62.239 63.200 0.015 0.000 0.769 321 S HN 1.083 nan 8.310 nan 0.000 0.536 322 V N -1.039 118.894 119.914 0.032 0.000 3.141 322 V HA 0.077 4.197 4.120 0.000 0.000 0.265 322 V C 1.906 178.044 176.094 0.073 0.000 1.126 322 V CA 0.770 63.096 62.300 0.044 0.000 1.141 322 V CB -0.969 30.878 31.823 0.040 0.000 0.743 322 V HN 0.376 nan 8.190 nan 0.000 0.492 323 V N 1.149 121.119 119.914 0.094 0.000 2.323 323 V HA -0.106 4.014 4.120 0.000 0.000 0.244 323 V C 2.174 178.322 176.094 0.089 0.000 1.041 323 V CA 2.338 64.719 62.300 0.136 0.000 1.025 323 V CB -0.624 31.311 31.823 0.187 0.000 0.656 323 V HN 0.574 nan 8.190 nan 0.000 0.451 324 D N -0.682 119.757 120.400 0.066 0.000 2.349 324 D HA 0.078 4.718 4.640 0.000 0.000 0.214 324 D C 0.221 176.542 176.300 0.035 0.000 1.063 324 D CA 0.452 54.480 54.000 0.047 0.000 0.847 324 D CB 0.525 41.350 40.800 0.041 0.000 0.933 324 D HN 0.401 nan 8.370 nan 0.000 0.513 325 D N 0.510 120.932 120.400 0.037 0.000 2.517 325 D HA 0.123 4.763 4.640 0.000 0.000 0.263 325 D C 1.295 177.612 176.300 0.028 0.000 1.233 325 D CA -0.287 53.730 54.000 0.027 0.000 0.849 325 D CB 0.208 41.021 40.800 0.022 0.000 1.261 325 D HN -0.136 nan 8.370 nan 0.000 0.516 326 L N 0.578 121.818 121.223 0.028 0.000 2.263 326 L HA -0.139 4.201 4.340 0.000 0.000 0.216 326 L C 1.122 178.002 176.870 0.018 0.000 1.111 326 L CA 0.940 55.796 54.840 0.026 0.000 0.773 326 L CB -0.095 41.976 42.059 0.020 0.000 0.906 326 L HN 0.228 nan 8.230 nan 0.000 0.439 327 D N 0.073 120.482 120.400 0.015 0.000 2.350 327 D HA -0.125 4.515 4.640 0.000 0.000 0.216 327 D C 1.926 178.232 176.300 0.011 0.000 0.968 327 D CA 0.880 54.886 54.000 0.011 0.000 0.894 327 D CB -0.048 40.758 40.800 0.009 0.000 0.909 327 D HN 0.297 nan 8.370 nan 0.000 0.520 328 K N -0.186 120.223 120.400 0.014 0.000 2.432 328 K HA 0.080 4.400 4.320 0.000 0.000 0.196 328 K C 0.567 177.174 176.600 0.012 0.000 1.038 328 K CA 0.052 56.347 56.287 0.013 0.000 0.986 328 K CB 0.356 32.865 32.500 0.015 0.000 0.782 328 K HN 0.155 nan 8.250 nan 0.000 0.485 329 L N 1.994 123.224 121.223 0.013 0.000 2.395 329 L HA 0.186 4.526 4.340 0.000 0.000 0.269 329 L C -2.172 174.701 176.870 0.005 0.000 1.133 329 L CA -2.253 52.593 54.840 0.010 0.000 0.812 329 L CB 0.402 42.468 42.059 0.011 0.000 1.125 329 L HN -0.197 nan 8.230 nan 0.000 0.452 330 P HA -0.046 nan 4.420 nan 0.000 0.260 330 P C -1.057 176.247 177.300 0.007 0.000 1.172 330 P CA 0.482 63.586 63.100 0.007 0.000 0.760 330 P CB 0.300 32.005 31.700 0.008 0.000 0.773 331 K N 2.601 123.009 120.400 0.013 0.000 2.207 331 K HA 0.691 5.011 4.320 0.000 0.000 0.255 331 K C -0.688 175.935 176.600 0.039 0.000 0.941 331 K CA -0.885 55.415 56.287 0.021 0.000 0.825 331 K CB 1.282 33.793 32.500 0.018 0.000 1.119 331 K HN 0.416 nan 8.250 nan 0.000 0.430 332 A N 2.465 125.330 122.820 0.075 0.000 2.331 332 A HA 0.464 4.784 4.320 0.000 0.000 0.283 332 A C 0.846 178.469 177.584 0.065 0.000 1.142 332 A CA 0.111 52.211 52.037 0.104 0.000 0.812 332 A CB 0.934 20.044 19.000 0.183 0.000 1.074 332 A HN 0.945 nan 8.150 nan 0.000 0.497 333 A N 2.129 124.958 122.820 0.014 0.000 2.019 333 A HA 0.165 4.485 4.320 0.000 0.000 0.219 333 A C 0.355 177.737 177.584 -0.336 0.000 1.164 333 A CA 1.212 53.145 52.037 -0.172 0.000 0.644 333 A CB -0.295 18.555 19.000 -0.250 0.000 0.805 333 A HN 0.760 nan 8.150 nan 0.000 0.449 334 Y N -1.024 119.296 120.300 0.033 0.000 2.524 334 Y HA 0.531 5.081 4.550 0.000 0.000 0.344 334 Y C 0.205 176.087 175.900 -0.031 0.000 1.012 334 Y CA -0.345 57.759 58.100 0.006 0.000 1.068 334 Y CB 2.078 40.539 38.460 0.003 0.000 1.249 334 Y HN 0.060 nan 8.280 nan 0.000 0.468 335 T N -1.001 113.612 114.554 0.099 0.000 2.971 335 T HA 0.779 5.129 4.350 0.000 0.000 0.304 335 T C -0.829 173.855 174.700 -0.026 0.000 1.038 335 T CA -0.843 61.211 62.100 -0.077 0.000 1.007 335 T CB 1.290 70.057 68.868 -0.169 0.000 1.055 335 T HN 0.727 nan 8.240 nan 0.000 0.451 336 S N 1.207 116.872 115.700 -0.059 0.000 2.579 336 S HA 0.889 5.359 4.470 0.000 0.000 0.272 336 S C -0.250 174.320 174.600 -0.049 0.000 1.141 336 S CA -0.691 57.491 58.200 -0.031 0.000 0.843 336 S CB 1.664 64.855 63.200 -0.016 0.000 1.122 336 S HN 1.332 nan 8.310 nan 0.000 0.468 337 T N -1.610 112.924 114.554 -0.034 0.000 2.949 337 T HA 0.790 5.140 4.350 0.000 0.000 0.287 337 T C -0.862 173.810 174.700 -0.046 0.000 1.034 337 T CA -0.841 61.229 62.100 -0.049 0.000 1.018 337 T CB 1.244 70.097 68.868 -0.026 0.000 1.135 337 T HN 0.770 nan 8.240 nan 0.000 0.532 338 V N 2.480 122.354 119.914 -0.066 0.000 2.407 338 V HA 0.528 4.648 4.120 0.000 0.000 0.291 338 V C 0.507 176.574 176.094 -0.046 0.000 1.018 338 V CA -0.755 61.516 62.300 -0.048 0.000 0.842 338 V CB 1.276 33.068 31.823 -0.053 0.000 0.996 338 V HN 1.269 nan 8.190 nan 0.000 0.426 339 T N 2.227 116.765 114.554 -0.026 0.000 2.934 339 T HA 0.794 5.144 4.350 0.000 0.000 0.283 339 T C 0.207 174.898 174.700 -0.015 0.000 1.005 339 T CA -0.435 61.655 62.100 -0.018 0.000 1.041 339 T CB 1.816 70.678 68.868 -0.010 0.000 1.042 339 T HN 0.909 nan 8.240 nan 0.000 0.505 340 A N 1.152 123.965 122.820 -0.013 0.000 2.450 340 A HA 0.619 4.939 4.320 0.000 0.000 0.255 340 A C 1.646 179.223 177.584 -0.010 0.000 1.096 340 A CA -0.194 51.836 52.037 -0.012 0.000 0.778 340 A CB -0.441 18.550 19.000 -0.016 0.000 1.031 340 A HN 1.285 nan 8.150 nan 0.000 0.494 341 A N 2.612 125.427 122.820 -0.007 0.000 1.865 341 A HA 0.349 4.669 4.320 0.000 0.000 0.217 341 A C 1.316 178.896 177.584 -0.007 0.000 1.191 341 A CA 2.106 54.140 52.037 -0.005 0.000 0.623 341 A CB -0.434 18.566 19.000 -0.001 0.000 0.826 341 A HN 2.224 nan 8.150 nan 0.000 0.444 342 A N -1.503 121.311 122.820 -0.009 0.000 2.593 342 A HA 0.566 4.886 4.320 0.000 0.000 0.290 342 A C -1.517 176.050 177.584 -0.027 0.000 1.126 342 A CA -0.591 51.438 52.037 -0.014 0.000 0.695 342 A CB 0.275 19.271 19.000 -0.006 0.000 1.290 342 A HN 0.167 nan 8.150 nan 0.000 0.414 343 D N -0.425 119.953 120.400 -0.036 0.000 2.419 343 D HA 0.472 5.112 4.640 0.000 0.000 0.236 343 D C 0.805 177.056 176.300 -0.082 0.000 1.165 343 D CA 2.286 56.245 54.000 -0.070 0.000 0.882 343 D CB 0.788 41.551 40.800 -0.062 0.000 1.201 343 D HN 1.157 nan 8.370 nan 0.000 0.443 344 G N -0.236 108.454 108.800 -0.184 0.000 2.403 344 G HA2 0.211 4.171 3.960 0.000 0.000 0.223 344 G HA3 0.211 4.171 3.960 0.000 0.000 0.223 344 G C -1.947 172.675 174.900 -0.463 0.000 1.287 344 G CA -0.889 44.096 45.100 -0.193 0.000 0.982 344 G HN 0.331 nan 8.290 nan 0.000 0.471 345 Y N -0.599 119.710 120.300 0.016 0.000 2.457 345 Y HA 0.563 5.113 4.550 0.000 0.000 0.343 345 Y C 0.496 176.407 175.900 0.019 0.000 0.994 345 Y CA -0.886 57.226 58.100 0.019 0.000 1.031 345 Y CB 2.341 40.811 38.460 0.017 0.000 1.246 345 Y HN 0.388 nan 8.280 nan 0.000 0.449 346 V N 2.906 122.907 119.914 0.145 0.000 2.599 346 V HA 0.199 4.319 4.120 0.000 0.000 0.300 346 V C 0.663 176.819 176.094 0.102 0.000 1.034 346 V CA 1.061 63.420 62.300 0.098 0.000 1.115 346 V CB 0.684 32.554 31.823 0.079 0.000 0.934 346 V HN 1.071 nan 8.190 nan 0.000 0.485 347 A N 4.093 126.958 122.820 0.075 0.000 2.211 347 A HA 0.382 4.703 4.320 0.000 0.000 0.208 347 A C 0.616 178.226 177.584 0.043 0.000 1.250 347 A CA 0.038 52.110 52.037 0.059 0.000 0.935 347 A CB 0.403 19.435 19.000 0.053 0.000 0.982 347 A HN 0.753 nan 8.150 nan 0.000 0.490 348 E N -1.553 118.670 120.200 0.038 0.000 2.356 348 E HA 0.582 4.932 4.350 0.000 0.000 0.275 348 E C -1.645 174.969 176.600 0.025 0.000 0.904 348 E CA -0.481 55.936 56.400 0.027 0.000 0.757 348 E CB 2.047 31.758 29.700 0.019 0.000 1.232 348 E HN 0.190 nan 8.360 nan 0.000 0.442 349 M N 2.202 121.814 119.600 0.019 0.000 4.816 349 M HA 0.320 4.800 4.480 0.000 0.000 0.560 349 M C -1.408 174.896 176.300 0.006 0.000 2.256 349 M CA -0.020 55.289 55.300 0.016 0.000 0.410 349 M CB 1.051 33.669 32.600 0.029 0.000 1.476 349 M HN 0.563 nan 8.290 nan 0.000 0.613 350 A N 1.163 123.978 122.820 -0.007 0.000 2.558 350 A HA 0.342 4.663 4.320 0.000 0.000 0.262 350 A C 1.409 178.975 177.584 -0.030 0.000 1.049 350 A CA 0.962 52.986 52.037 -0.023 0.000 0.804 350 A CB -0.327 18.648 19.000 -0.042 0.000 0.957 350 A HN 1.070 nan 8.150 nan 0.000 0.520 351 A N 3.156 125.969 122.820 -0.012 0.000 1.908 351 A HA -0.189 4.132 4.320 0.000 0.000 0.218 351 A C 1.802 179.376 177.584 -0.016 0.000 1.181 351 A CA 1.937 53.979 52.037 0.008 0.000 0.627 351 A CB -0.509 18.518 19.000 0.046 0.000 0.818 351 A HN 0.930 nan 8.150 nan 0.000 0.445 352 D N 0.237 120.570 120.400 -0.111 0.000 2.144 352 D HA -0.179 4.461 4.640 0.000 0.000 0.199 352 D C 0.960 177.087 176.300 -0.289 0.000 0.984 352 D CA 1.558 55.339 54.000 -0.365 0.000 0.834 352 D CB -0.772 39.672 40.800 -0.593 0.000 0.955 352 D HN 0.370 nan 8.370 nan 0.000 0.465 353 D N 0.371 120.654 120.400 -0.196 0.000 2.097 353 D HA -0.068 4.572 4.640 0.000 0.000 0.197 353 D C 2.275 178.473 176.300 -0.169 0.000 0.984 353 D CA 0.454 54.341 54.000 -0.189 0.000 0.826 353 D CB -0.125 40.599 40.800 -0.127 0.000 0.973 353 D HN 0.198 nan 8.370 nan 0.000 0.460 354 I N 1.017 121.529 120.570 -0.098 0.000 2.226 354 I HA -0.135 4.035 4.170 0.000 0.000 0.245 354 I C 2.490 178.570 176.117 -0.063 0.000 1.100 354 I CA 1.166 62.429 61.300 -0.063 0.000 1.374 354 I CB -1.546 36.443 38.000 -0.018 0.000 1.057 354 I HN -0.005 nan 8.210 nan 0.000 0.413 355 G N 0.344 109.124 108.800 -0.033 0.000 2.418 355 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 355 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 355 G C 1.678 176.541 174.900 -0.062 0.000 1.158 355 G CA 1.362 46.475 45.100 0.023 0.000 0.771 355 G HN 0.341 nan 8.290 nan 0.000 0.545 356 T N 1.449 115.885 114.554 -0.197 0.000 2.857 356 T HA 0.129 4.479 4.350 0.000 0.000 0.266 356 T C 2.810 177.122 174.700 -0.647 0.000 1.048 356 T CA 1.225 63.056 62.100 -0.448 0.000 1.139 356 T CB -0.257 68.247 68.868 -0.607 0.000 0.874 356 T HN 0.360 nan 8.240 nan 0.000 0.455 357 A N 1.560 124.116 122.820 -0.440 0.000 1.902 357 A HA 0.146 4.466 4.320 0.000 0.000 0.217 357 A C 2.630 180.176 177.584 -0.063 0.000 1.181 357 A CA 1.790 53.675 52.037 -0.254 0.000 0.623 357 A CB -1.063 17.868 19.000 -0.115 0.000 0.818 357 A HN 0.497 nan 8.150 nan 0.000 0.443 358 A N -0.918 121.871 122.820 -0.052 0.000 1.933 358 A HA -0.116 4.204 4.320 0.000 0.000 0.218 358 A C 2.223 179.833 177.584 0.043 0.000 1.175 358 A CA 1.833 53.882 52.037 0.019 0.000 0.628 358 A CB -0.514 18.496 19.000 0.017 0.000 0.814 358 A HN 0.522 nan 8.150 nan 0.000 0.444 359 M N -1.289 118.309 119.600 -0.003 0.000 2.117 359 M HA -0.158 4.322 4.480 0.000 0.000 0.262 359 M C 1.830 178.246 176.300 0.193 0.000 1.065 359 M CA 1.636 56.966 55.300 0.051 0.000 1.114 359 M CB -0.583 32.011 32.600 -0.010 0.000 1.361 359 M HN 0.653 nan 8.290 nan 0.000 0.408 360 W N 0.336 121.655 121.300 0.032 0.000 2.402 360 W HA -0.136 4.524 4.660 0.000 0.000 0.286 360 W C 2.127 178.660 176.519 0.023 0.000 1.221 360 W CA 0.508 57.867 57.345 0.023 0.000 1.257 360 W CB -1.347 28.123 29.460 0.017 0.000 1.120 360 W HN 0.240 nan 8.180 nan 0.000 0.551 361 L N 0.326 121.701 121.223 0.253 0.000 2.362 361 L HA 0.117 4.457 4.340 0.000 0.000 0.219 361 L C 1.965 178.911 176.870 0.127 0.000 1.134 361 L CA 2.197 57.134 54.840 0.161 0.000 0.807 361 L CB -0.731 41.408 42.059 0.133 0.000 0.927 361 L HN 0.202 nan 8.230 nan 0.000 0.447 362 G N -2.824 106.053 108.800 0.128 0.000 2.192 362 G HA2 -0.178 3.782 3.960 0.000 0.000 0.193 362 G HA3 -0.178 3.782 3.960 0.000 0.000 0.193 362 G C 0.902 175.850 174.900 0.079 0.000 0.999 362 G CA 0.206 45.365 45.100 0.098 0.000 0.659 362 G HN 0.607 nan 8.290 nan 0.000 0.503 363 A N 0.024 122.890 122.820 0.077 0.000 2.302 363 A HA 0.712 5.032 4.320 0.000 0.000 0.219 363 A C 1.231 178.844 177.584 0.047 0.000 1.243 363 A CA 1.520 53.590 52.037 0.056 0.000 0.856 363 A CB -0.151 18.879 19.000 0.051 0.000 0.893 363 A HN 1.910 nan 8.150 nan 0.000 0.491 364 G N -0.362 108.474 108.800 0.059 0.000 2.660 364 G HA2 0.556 4.516 3.960 0.000 0.000 0.290 364 G HA3 0.556 4.516 3.960 0.000 0.000 0.290 364 G C -1.041 173.899 174.900 0.068 0.000 1.432 364 G CA -0.958 44.174 45.100 0.052 0.000 0.807 364 G HN 0.528 nan 8.290 nan 0.000 0.485 365 R N -0.772 119.766 120.500 0.062 0.000 2.670 365 R HA 0.757 5.097 4.340 0.000 0.000 0.289 365 R C 0.623 176.969 176.300 0.077 0.000 0.965 365 R CA -0.203 55.939 56.100 0.070 0.000 0.899 365 R CB 2.187 32.522 30.300 0.057 0.000 1.173 365 R HN 0.603 nan 8.270 nan 0.000 0.456 366 A N 2.985 125.858 122.820 0.088 0.000 1.898 366 A HA -0.051 4.269 4.320 0.000 0.000 0.214 366 A C 0.441 178.067 177.584 0.071 0.000 1.183 366 A CA 1.121 53.212 52.037 0.090 0.000 0.622 366 A CB -0.195 18.864 19.000 0.099 0.000 0.824 366 A HN 0.795 nan 8.150 nan 0.000 0.444 367 K N -3.148 117.290 120.400 0.064 0.000 2.400 367 K HA 0.704 5.024 4.320 0.000 0.000 0.246 367 K C 0.646 177.281 176.600 0.060 0.000 0.995 367 K CA -0.125 56.197 56.287 0.058 0.000 0.840 367 K CB 1.521 34.050 32.500 0.047 0.000 1.293 367 K HN -0.075 nan 8.250 nan 0.000 0.445 368 K N 1.386 121.825 120.400 0.065 0.000 2.113 368 K HA -0.191 4.130 4.320 0.000 0.000 0.208 368 K C 1.539 178.169 176.600 0.050 0.000 1.047 368 K CA 2.406 58.732 56.287 0.065 0.000 0.928 368 K CB -1.115 31.431 32.500 0.077 0.000 0.716 368 K HN 0.795 nan 8.250 nan 0.000 0.446 369 E N 0.694 120.920 120.200 0.044 0.000 2.427 369 E HA -0.007 4.343 4.350 0.000 0.000 0.196 369 E C -0.265 176.356 176.600 0.034 0.000 1.028 369 E CA -0.090 56.331 56.400 0.035 0.000 0.864 369 E CB 0.116 29.834 29.700 0.031 0.000 0.813 369 E HN 0.574 nan 8.360 nan 0.000 0.514 370 D N 1.031 121.454 120.400 0.039 0.000 2.382 370 D HA 0.059 4.699 4.640 0.000 0.000 0.245 370 D C -0.065 176.257 176.300 0.036 0.000 1.120 370 D CA 0.030 54.053 54.000 0.038 0.000 0.890 370 D CB 1.592 42.420 40.800 0.047 0.000 1.201 370 D HN -0.214 nan 8.370 nan 0.000 0.433 371 V N 2.927 122.861 119.914 0.033 0.000 2.686 371 V HA 0.188 4.308 4.120 0.000 0.000 0.295 371 V C 0.513 176.628 176.094 0.035 0.000 1.057 371 V CA -0.674 61.644 62.300 0.030 0.000 1.012 371 V CB 1.345 33.183 31.823 0.025 0.000 1.006 371 V HN 0.338 nan 8.190 nan 0.000 0.477 372 I N 2.801 123.390 120.570 0.032 0.000 2.498 372 I HA 0.343 4.513 4.170 0.000 0.000 0.301 372 I C 0.004 176.142 176.117 0.034 0.000 0.984 372 I CA -0.581 60.741 61.300 0.036 0.000 1.204 372 I CB 1.526 39.544 38.000 0.030 0.000 1.362 372 I HN 0.589 nan 8.210 nan 0.000 0.471 373 D N 5.862 126.287 120.400 0.042 0.000 2.456 373 D HA 0.210 4.850 4.640 0.000 0.000 0.219 373 D C 1.018 177.341 176.300 0.037 0.000 1.126 373 D CA -0.272 53.753 54.000 0.042 0.000 0.890 373 D CB 0.709 41.541 40.800 0.054 0.000 1.025 373 D HN 0.390 nan 8.370 nan 0.000 0.511 374 L N 2.694 123.933 121.223 0.026 0.000 2.450 374 L HA -0.111 4.229 4.340 0.000 0.000 0.224 374 L C 2.181 179.061 176.870 0.016 0.000 1.149 374 L CA 0.951 55.802 54.840 0.018 0.000 0.816 374 L CB -0.189 41.875 42.059 0.008 0.000 0.932 374 L HN 0.390 nan 8.230 nan 0.000 0.449 375 A N -0.375 122.461 122.820 0.026 0.000 2.044 375 A HA 0.150 4.470 4.320 0.000 0.000 0.213 375 A C 1.108 178.715 177.584 0.039 0.000 1.169 375 A CA 0.363 52.416 52.037 0.025 0.000 0.724 375 A CB -0.217 18.804 19.000 0.035 0.000 0.840 375 A HN 0.145 nan 8.150 nan 0.000 0.463 376 V N -3.113 116.840 119.914 0.064 0.000 3.083 376 V HA 0.812 4.932 4.120 0.000 0.000 0.306 376 V C 0.435 176.580 176.094 0.086 0.000 1.077 376 V CA 0.002 62.362 62.300 0.101 0.000 1.073 376 V CB 0.639 32.528 31.823 0.110 0.000 1.081 376 V HN 1.195 nan 8.190 nan 0.000 0.474 377 G N 1.652 110.529 108.800 0.129 0.000 2.351 377 G HA2 0.404 4.364 3.960 0.000 0.000 0.279 377 G HA3 0.404 4.364 3.960 0.000 0.000 0.279 377 G C -1.714 173.282 174.900 0.160 0.000 1.297 377 G CA -0.487 44.677 45.100 0.107 0.000 0.886 377 G HN 0.963 nan 8.290 nan 0.000 0.493 378 I N 0.003 120.652 120.570 0.132 0.000 2.533 378 I HA 0.535 4.705 4.170 0.000 0.000 0.290 378 I C -0.556 175.654 176.117 0.156 0.000 1.056 378 I CA -1.108 60.281 61.300 0.148 0.000 1.057 378 I CB 2.467 40.513 38.000 0.076 0.000 1.240 378 I HN 0.295 nan 8.210 nan 0.000 0.423 379 V N 6.562 126.602 119.914 0.210 0.000 2.334 379 V HA 0.400 4.521 4.120 0.000 0.000 0.281 379 V C 0.209 176.417 176.094 0.189 0.000 1.016 379 V CA -0.582 61.857 62.300 0.232 0.000 0.832 379 V CB 1.293 33.307 31.823 0.319 0.000 0.999 379 V HN 0.478 nan 8.190 nan 0.000 0.439 380 L N 4.398 125.751 121.223 0.217 0.000 2.436 380 L HA 0.392 4.732 4.340 0.000 0.000 0.265 380 L C 0.909 178.002 176.870 0.371 0.000 1.168 380 L CA -0.333 54.619 54.840 0.186 0.000 0.815 380 L CB 0.419 42.617 42.059 0.232 0.000 1.109 380 L HN 0.686 nan 8.230 nan 0.000 0.462 381 H N -0.083 119.007 119.070 0.034 0.000 3.046 381 H HA 0.347 4.903 4.556 0.000 0.000 0.262 381 H C -0.398 174.921 175.328 -0.016 0.000 1.044 381 H CA -0.039 55.947 56.048 -0.104 0.000 1.209 381 H CB 0.546 30.258 29.762 -0.084 0.000 1.507 381 H HN 0.310 nan 8.280 nan 0.000 0.507 382 K N 0.812 121.343 120.400 0.218 0.000 2.512 382 K HA 0.450 4.770 4.320 0.000 0.000 0.263 382 K C -0.297 176.424 176.600 0.201 0.000 0.966 382 K CA -0.731 55.672 56.287 0.193 0.000 0.851 382 K CB 3.087 35.653 32.500 0.110 0.000 1.395 382 K HN -0.124 nan 8.250 nan 0.000 0.440 383 K N 0.880 121.381 120.400 0.169 0.000 2.395 383 K HA 0.505 4.826 4.320 0.000 0.000 0.245 383 K C 0.287 176.940 176.600 0.088 0.000 1.017 383 K CA -0.989 55.364 56.287 0.110 0.000 0.852 383 K CB 1.203 33.747 32.500 0.074 0.000 1.311 383 K HN 0.532 nan 8.250 nan 0.000 0.452 384 I N 1.642 122.252 120.570 0.065 0.000 2.828 384 I HA -0.097 4.073 4.170 0.000 0.000 0.292 384 I C 1.322 177.484 176.117 0.074 0.000 1.206 384 I CA 1.621 62.960 61.300 0.065 0.000 1.420 384 I CB -0.452 37.576 38.000 0.048 0.000 1.368 384 I HN 1.007 nan 8.210 nan 0.000 0.556 385 G N 4.124 112.985 108.800 0.101 0.000 2.278 385 G HA2 -0.199 3.761 3.960 0.000 0.000 0.210 385 G HA3 -0.199 3.761 3.960 0.000 0.000 0.210 385 G C -0.051 174.961 174.900 0.188 0.000 1.000 385 G CA -0.542 44.629 45.100 0.119 0.000 0.635 385 G HN 0.557 nan 8.290 nan 0.000 0.495 386 D N 0.966 121.457 120.400 0.153 0.000 2.382 386 D HA 0.432 5.072 4.640 0.000 0.000 0.245 386 D C 0.827 177.190 176.300 0.106 0.000 1.120 386 D CA -0.084 53.997 54.000 0.136 0.000 0.890 386 D CB 0.833 41.697 40.800 0.107 0.000 1.201 386 D HN 0.457 nan 8.370 nan 0.000 0.433 387 R N 1.188 121.708 120.500 0.032 0.000 2.490 387 R HA 0.404 4.744 4.340 0.000 0.000 0.280 387 R C -0.641 175.563 176.300 -0.160 0.000 1.077 387 R CA -0.530 55.429 56.100 -0.235 0.000 1.065 387 R CB 0.542 30.683 30.300 -0.265 0.000 1.003 387 R HN 0.335 nan 8.270 nan 0.000 0.470 388 V N 0.675 120.462 119.914 -0.213 0.000 2.962 388 V HA 0.491 4.611 4.120 0.000 0.000 0.313 388 V C -1.052 174.970 176.094 -0.120 0.000 1.099 388 V CA -1.063 61.169 62.300 -0.114 0.000 0.971 388 V CB 2.059 33.844 31.823 -0.064 0.000 1.028 388 V HN 0.786 nan 8.190 nan 0.000 0.430 389 Q N 1.514 121.271 119.800 -0.072 0.000 2.266 389 Q HA 0.441 4.781 4.340 0.000 0.000 0.261 389 Q C -0.663 175.313 176.000 -0.039 0.000 0.985 389 Q CA -0.807 54.961 55.803 -0.058 0.000 0.873 389 Q CB 2.572 31.285 28.738 -0.043 0.000 1.306 389 Q HN 0.798 nan 8.270 nan 0.000 0.447 390 K N 0.503 120.883 120.400 -0.033 0.000 2.453 390 K HA 0.069 4.389 4.320 0.000 0.000 0.280 390 K C 0.574 177.164 176.600 -0.016 0.000 1.045 390 K CA 1.270 57.544 56.287 -0.022 0.000 1.059 390 K CB -0.232 32.257 32.500 -0.017 0.000 0.901 390 K HN 0.878 nan 8.250 nan 0.000 0.475 391 G N 2.803 111.596 108.800 -0.012 0.000 2.176 391 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 391 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 391 G C -0.078 174.819 174.900 -0.005 0.000 0.986 391 G CA 0.269 45.364 45.100 -0.008 0.000 0.643 391 G HN 0.694 nan 8.290 nan 0.000 0.522 392 E N 0.912 121.108 120.200 -0.006 0.000 2.313 392 E HA 0.621 4.971 4.350 0.000 0.000 0.276 392 E C 0.866 177.473 176.600 0.012 0.000 1.031 392 E CA -0.101 56.301 56.400 0.003 0.000 0.857 392 E CB 0.753 30.451 29.700 -0.004 0.000 1.040 392 E HN 0.755 nan 8.360 nan 0.000 0.408 393 A N 4.933 127.776 122.820 0.038 0.000 2.520 393 A HA 0.119 4.440 4.320 0.000 0.000 0.245 393 A C 0.586 178.185 177.584 0.025 0.000 1.072 393 A CA 0.050 52.112 52.037 0.043 0.000 0.761 393 A CB 0.134 19.216 19.000 0.137 0.000 1.004 393 A HN 0.818 nan 8.150 nan 0.000 0.499 394 L N 1.016 122.195 121.223 -0.074 0.000 2.609 394 L HA 0.441 4.781 4.340 0.000 0.000 0.230 394 L C 0.840 177.563 176.870 -0.245 0.000 1.087 394 L CA 0.800 55.590 54.840 -0.083 0.000 0.874 394 L CB -0.015 42.020 42.059 -0.041 0.000 1.114 394 L HN 0.828 nan 8.230 nan 0.000 0.488 395 A N -0.554 122.006 122.820 -0.433 0.000 2.594 395 A HA 0.645 4.965 4.320 0.000 0.000 0.296 395 A C -0.882 176.430 177.584 -0.454 0.000 1.056 395 A CA -0.322 51.400 52.037 -0.525 0.000 0.693 395 A CB 1.222 20.105 19.000 -0.195 0.000 1.278 395 A HN -0.105 nan 8.150 nan 0.000 0.408 396 T N 1.985 116.332 114.554 -0.344 0.000 2.807 396 T HA 0.589 4.939 4.350 0.000 0.000 0.279 396 T C -0.286 174.378 174.700 -0.061 0.000 0.993 396 T CA -0.097 61.928 62.100 -0.125 0.000 0.970 396 T CB 0.724 69.611 68.868 0.032 0.000 0.950 396 T HN 0.455 nan 8.240 nan 0.000 0.441 397 I N 3.586 124.100 120.570 -0.094 0.000 2.331 397 I HA 0.266 4.437 4.170 0.000 0.000 0.292 397 I C 0.227 176.272 176.117 -0.120 0.000 0.998 397 I CA -0.703 60.579 61.300 -0.030 0.000 1.267 397 I CB 0.702 38.699 38.000 -0.006 0.000 1.386 397 I HN 0.488 nan 8.210 nan 0.000 0.476 398 H N 5.150 124.262 119.070 0.069 0.000 2.541 398 H HA 0.437 4.993 4.556 0.000 0.000 0.316 398 H C -0.465 174.918 175.328 0.093 0.000 1.043 398 H CA -0.326 55.771 56.048 0.082 0.000 1.232 398 H CB 1.682 31.484 29.762 0.067 0.000 1.406 398 H HN 0.662 nan 8.280 nan 0.000 0.469 399 S N 2.595 118.411 115.700 0.193 0.000 2.661 399 S HA 0.308 4.779 4.470 0.000 0.000 0.285 399 S C 0.162 174.910 174.600 0.247 0.000 1.138 399 S CA -1.014 57.295 58.200 0.182 0.000 0.855 399 S CB 2.008 65.281 63.200 0.122 0.000 1.136 399 S HN 0.506 nan 8.310 nan 0.000 0.484 400 N N 0.875 119.700 118.700 0.209 0.000 2.275 400 N HA 0.247 4.987 4.740 0.000 0.000 0.236 400 N C -0.641 175.020 175.510 0.251 0.000 1.154 400 N CA -0.086 53.108 53.050 0.240 0.000 0.866 400 N CB 0.294 38.864 38.487 0.138 0.000 1.093 400 N HN 0.744 nan 8.380 nan 0.000 0.515 401 R N -0.759 119.836 120.500 0.158 0.000 2.566 401 R HA 0.417 4.757 4.340 0.000 0.000 0.271 401 R C -2.620 173.431 176.300 -0.416 0.000 1.071 401 R CA -1.083 54.981 56.100 -0.060 0.000 0.915 401 R CB 1.660 31.942 30.300 -0.030 0.000 1.228 401 R HN -0.269 nan 8.270 nan 0.000 0.449 402 P HA -0.073 nan 4.420 nan 0.000 0.231 402 P C -0.658 176.439 177.300 -0.338 0.000 1.168 402 P CA 0.781 63.401 63.100 -0.799 0.000 0.779 402 P CB 0.112 31.353 31.700 -0.765 0.000 0.844 403 D N 1.298 121.568 120.400 -0.217 0.000 2.468 403 D HA 0.116 4.756 4.640 0.000 0.000 0.218 403 D C 0.623 176.871 176.300 -0.088 0.000 1.155 403 D CA -0.695 53.230 54.000 -0.125 0.000 0.924 403 D CB 0.908 41.651 40.800 -0.095 0.000 1.029 403 D HN 0.040 nan 8.370 nan 0.000 0.515 404 V N -0.189 119.683 119.914 -0.070 0.000 2.838 404 V HA 0.183 4.303 4.120 0.000 0.000 0.363 404 V C 1.446 177.541 176.094 0.001 0.000 1.324 404 V CA -0.505 61.781 62.300 -0.023 0.000 1.220 404 V CB -0.369 31.446 31.823 -0.013 0.000 1.328 404 V HN 0.331 nan 8.190 nan 0.000 0.595 405 L N 1.097 122.312 121.223 -0.013 0.000 2.141 405 L HA -0.068 4.273 4.340 0.000 0.000 0.209 405 L C 2.659 179.548 176.870 0.033 0.000 1.094 405 L CA 2.044 56.885 54.840 0.002 0.000 0.763 405 L CB -0.353 41.697 42.059 -0.015 0.000 0.908 405 L HN 0.605 nan 8.230 nan 0.000 0.437 406 D N -0.395 120.018 120.400 0.022 0.000 2.219 406 D HA -0.135 4.505 4.640 0.000 0.000 0.205 406 D C 1.981 178.449 176.300 0.280 0.000 0.970 406 D CA 1.030 55.064 54.000 0.056 0.000 0.851 406 D CB -0.386 40.326 40.800 -0.146 0.000 0.943 406 D HN 0.209 nan 8.370 nan 0.000 0.488 407 V N 0.604 120.654 119.914 0.227 0.000 2.379 407 V HA -0.123 3.997 4.120 0.000 0.000 0.243 407 V C 2.701 178.878 176.094 0.137 0.000 1.035 407 V CA 1.301 63.749 62.300 0.248 0.000 1.035 407 V CB -0.597 31.330 31.823 0.173 0.000 0.673 407 V HN 0.148 nan 8.190 nan 0.000 0.457 408 K N 0.354 120.804 120.400 0.084 0.000 2.103 408 K HA -0.266 4.054 4.320 0.000 0.000 0.207 408 K C 2.240 178.870 176.600 0.050 0.000 1.048 408 K CA 1.905 58.219 56.287 0.045 0.000 0.930 408 K CB -0.167 32.347 32.500 0.022 0.000 0.716 408 K HN 0.556 nan 8.250 nan 0.000 0.444 409 E N 0.844 121.090 120.200 0.077 0.000 2.106 409 E HA -0.219 4.132 4.350 0.000 0.000 0.192 409 E C 1.717 178.367 176.600 0.083 0.000 0.984 409 E CA 1.105 57.551 56.400 0.077 0.000 0.806 409 E CB 0.054 29.808 29.700 0.089 0.000 0.750 409 E HN 0.079 nan 8.360 nan 0.000 0.458 410 K N 0.767 121.239 120.400 0.118 0.000 2.148 410 K HA -0.004 4.316 4.320 0.000 0.000 0.204 410 K C 2.281 178.870 176.600 -0.017 0.000 1.050 410 K CA 0.655 56.964 56.287 0.037 0.000 0.942 410 K CB -0.297 32.167 32.500 -0.060 0.000 0.724 410 K HN 0.295 nan 8.250 nan 0.000 0.446 411 I N 0.611 121.181 120.570 0.000 0.000 2.353 411 I HA -0.224 3.946 4.170 0.000 0.000 0.248 411 I C 1.859 177.971 176.117 -0.009 0.000 1.119 411 I CA 1.107 62.399 61.300 -0.014 0.000 1.417 411 I CB -0.126 37.869 38.000 -0.009 0.000 1.078 411 I HN 0.178 nan 8.210 nan 0.000 0.421 412 E N 0.952 121.153 120.200 0.003 0.000 2.150 412 E HA -0.151 4.199 4.350 0.000 0.000 0.193 412 E C 2.222 178.824 176.600 0.002 0.000 0.985 412 E CA 1.065 57.467 56.400 0.003 0.000 0.814 412 E CB -0.115 29.590 29.700 0.009 0.000 0.752 412 E HN 0.484 nan 8.360 nan 0.000 0.466 413 A N 0.964 123.786 122.820 0.003 0.000 2.119 413 A HA 0.065 4.385 4.320 0.000 0.000 0.217 413 A C 2.206 179.781 177.584 -0.015 0.000 1.153 413 A CA 1.198 53.234 52.037 -0.002 0.000 0.692 413 A CB -0.201 18.800 19.000 0.002 0.000 0.799 413 A HN 0.268 nan 8.150 nan 0.000 0.458 414 A N -0.387 122.421 122.820 -0.021 0.000 2.021 414 A HA 0.341 4.661 4.320 0.000 0.000 0.216 414 A C 0.961 178.539 177.584 -0.010 0.000 1.163 414 A CA 0.226 52.248 52.037 -0.025 0.000 0.676 414 A CB -0.187 18.793 19.000 -0.033 0.000 0.818 414 A HN 0.438 nan 8.150 nan 0.000 0.453 415 I N -0.469 120.099 120.570 -0.003 0.000 2.532 415 I HA 0.414 4.584 4.170 0.000 0.000 0.292 415 I C 0.375 176.498 176.117 0.010 0.000 1.014 415 I CA -0.446 60.857 61.300 0.006 0.000 1.340 415 I CB 1.184 39.187 38.000 0.005 0.000 1.422 415 I HN 0.209 nan 8.210 nan 0.000 0.528 416 R N 6.120 126.631 120.500 0.018 0.000 2.512 416 R HA 0.543 4.883 4.340 0.000 0.000 0.291 416 R C -1.884 174.436 176.300 0.034 0.000 1.097 416 R CA -0.531 55.583 56.100 0.022 0.000 0.940 416 R CB 1.262 31.574 30.300 0.021 0.000 1.198 416 R HN 0.614 nan 8.270 nan 0.000 0.429 417 L N 1.905 123.148 121.223 0.034 0.000 2.375 417 L HA 0.614 4.954 4.340 0.000 0.000 0.268 417 L C 0.136 177.044 176.870 0.063 0.000 1.058 417 L CA -0.851 54.018 54.840 0.049 0.000 0.803 417 L CB 1.844 43.922 42.059 0.031 0.000 1.212 417 L HN 0.594 nan 8.230 nan 0.000 0.451 418 S N 0.653 116.414 115.700 0.102 0.000 2.548 418 S HA 0.535 5.005 4.470 0.000 0.000 0.286 418 S C -2.134 172.572 174.600 0.176 0.000 1.098 418 S CA -1.346 56.922 58.200 0.113 0.000 0.930 418 S CB 2.066 65.328 63.200 0.103 0.000 1.070 418 S HN 0.450 nan 8.310 nan 0.000 0.480 419 P HA 0.050 nan 4.420 nan 0.000 0.227 419 P C -0.225 177.221 177.300 0.242 0.000 1.161 419 P CA 0.612 63.807 63.100 0.160 0.000 0.788 419 P CB 0.231 31.983 31.700 0.087 0.000 0.822 420 Q N 0.281 120.171 119.800 0.149 0.000 2.306 420 Q HA 0.444 4.784 4.340 0.000 0.000 0.265 420 Q C -2.587 173.231 176.000 -0.302 0.000 1.022 420 Q CA -2.772 53.023 55.803 -0.013 0.000 0.853 420 Q CB 0.985 29.701 28.738 -0.036 0.000 1.327 420 Q HN -0.039 nan 8.270 nan 0.000 0.449 421 P HA -0.098 nan 4.420 nan 0.000 0.263 421 P C -1.070 175.983 177.300 -0.412 0.000 1.175 421 P CA 0.355 62.823 63.100 -1.053 0.000 0.761 421 P CB 0.430 31.704 31.700 -0.709 0.000 0.794 422 V N 2.813 122.568 119.914 -0.265 0.000 2.547 422 V HA 0.558 4.678 4.120 0.000 0.000 0.299 422 V C 0.407 176.465 176.094 -0.060 0.000 1.040 422 V CA -0.928 61.319 62.300 -0.089 0.000 0.913 422 V CB 1.589 33.414 31.823 0.005 0.000 0.992 422 V HN 0.599 nan 8.190 nan 0.000 0.449 423 A N 4.997 127.793 122.820 -0.040 0.000 2.404 423 A HA 0.473 4.793 4.320 0.000 0.000 0.273 423 A C 0.419 177.997 177.584 -0.010 0.000 1.144 423 A CA -0.316 51.704 52.037 -0.028 0.000 0.806 423 A CB -0.074 18.912 19.000 -0.024 0.000 1.080 423 A HN 0.846 nan 8.150 nan 0.000 0.509 424 R N 3.241 123.735 120.500 -0.011 0.000 2.491 424 R HA 0.322 4.662 4.340 0.000 0.000 0.283 424 R C -2.081 174.205 176.300 -0.023 0.000 1.072 424 R CA -1.151 54.946 56.100 -0.005 0.000 1.048 424 R CB 0.193 30.490 30.300 -0.005 0.000 0.983 424 R HN 0.612 nan 8.270 nan 0.000 0.450 425 P HA 0.189 nan 4.420 nan 0.000 0.274 425 P C -2.556 174.661 177.300 -0.139 0.000 1.237 425 P CA -1.410 61.667 63.100 -0.038 0.000 0.793 425 P CB 0.092 31.816 31.700 0.039 0.000 0.977 426 P HA 0.111 nan 4.420 nan 0.000 0.276 426 P C 0.819 177.885 177.300 -0.390 0.000 1.230 426 P CA -0.423 62.433 63.100 -0.407 0.000 0.776 426 P CB 0.440 31.751 31.700 -0.648 0.000 0.888 427 L N 4.260 125.359 121.223 -0.207 0.000 2.056 427 L HA 0.072 4.413 4.340 0.000 0.000 0.207 427 L C 0.483 177.297 176.870 -0.094 0.000 1.078 427 L CA 1.805 56.579 54.840 -0.110 0.000 0.749 427 L CB -0.257 41.763 42.059 -0.065 0.000 0.901 427 L HN 0.292 nan 8.230 nan 0.000 0.433 428 I N -1.237 119.253 120.570 -0.132 0.000 2.389 428 I HA 0.109 4.279 4.170 0.000 0.000 0.288 428 I C 0.005 176.055 176.117 -0.113 0.000 0.999 428 I CA -0.559 60.711 61.300 -0.051 0.000 1.129 428 I CB 1.633 39.621 38.000 -0.018 0.000 1.288 428 I HN 0.021 nan 8.210 nan 0.000 0.444 429 Y N 4.240 124.534 120.300 -0.011 0.000 2.231 429 Y HA 0.019 4.569 4.550 0.000 0.000 0.294 429 Y C 0.895 176.788 175.900 -0.011 0.000 1.120 429 Y CA 0.492 58.586 58.100 -0.010 0.000 1.141 429 Y CB 0.410 38.865 38.460 -0.009 0.000 1.022 429 Y HN 0.542 nan 8.280 nan 0.000 0.523 430 E N -1.907 118.379 120.200 0.143 0.000 2.401 430 E HA 0.370 4.721 4.350 0.000 0.000 0.280 430 E C -1.498 175.120 176.600 0.031 0.000 1.039 430 E CA -0.906 55.534 56.400 0.068 0.000 0.814 430 E CB 1.621 31.359 29.700 0.064 0.000 1.275 430 E HN -0.225 nan 8.360 nan 0.000 0.448 431 T N 1.845 116.404 114.554 0.008 0.000 2.792 431 T HA 0.495 4.845 4.350 0.000 0.000 0.280 431 T C -0.278 174.405 174.700 -0.029 0.000 0.990 431 T CA -0.512 61.570 62.100 -0.030 0.000 0.960 431 T CB 0.431 69.281 68.868 -0.029 0.000 0.939 431 T HN 0.325 nan 8.240 nan 0.000 0.439 432 I N 4.358 124.900 120.570 -0.047 0.000 2.355 432 I HA 0.498 4.668 4.170 0.000 0.000 0.288 432 I C 0.327 176.422 176.117 -0.037 0.000 0.999 432 I CA -0.916 60.365 61.300 -0.030 0.000 1.163 432 I CB 1.147 39.132 38.000 -0.024 0.000 1.316 432 I HN 0.387 nan 8.210 nan 0.000 0.454 433 V N 0.000 119.908 119.914 -0.011 0.000 2.409 433 V HA 0.000 4.120 4.120 0.000 0.000 0.244 433 V CA 0.000 62.306 62.300 0.010 0.000 1.235 433 V CB 0.000 31.849 31.823 0.044 0.000 1.184 433 V HN 0.000 nan 8.190 nan 0.000 0.556