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 3m10_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDQATLDKLE AGFKKLQEAS DCKSLLKKHL TKDVFDSIKN KKTGMGATLL DATA SEQUENCE DVIQSGVENL DSGVGIYAPD AESYRTFGPL FDPIIDDYHG GFKLTDKHPP DATA SEQUENCE KQWGDINTLV GLDPAGQFII STRVRCGRSL QGYPFNPCLT AEQYKEMEEK DATA SEQUENCE VSSTLSSMED ELKGTYYPLT GMSKATQQQL IDDHFLFKEG DRFLQTANAC DATA SEQUENCE RYWPTGRGIF HNDAKTFLVW VNEEDHLRII SMQKGGDLKT VYKRLVTAVD DATA SEQUENCE NIESKLPFSH DDRFGFLTFC PTNLGTTMRA SVHIQLPKLA KDRKVLEDIA DATA SEQUENCE SKFNLQVRGX XXXXXXXXXG VYDISNKRRL GLTEYQAVRE MQDGILEMIK DATA SEQUENCE MEKAAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.110 176.094 0.027 0.000 1.182 2 V CA 0.000 62.320 62.300 0.034 0.000 1.235 2 V CB 0.000 31.852 31.823 0.048 0.000 1.184 3 D N 1.503 121.923 120.400 0.033 0.000 2.382 3 D HA 0.285 4.925 4.640 -0.001 0.000 0.240 3 D C 0.871 177.189 176.300 0.029 0.000 1.146 3 D CA 0.228 54.246 54.000 0.030 0.000 0.897 3 D CB 1.394 42.215 40.800 0.034 0.000 1.197 3 D HN 0.842 nan 8.370 nan 0.000 0.432 4 Q N 1.651 121.467 119.800 0.026 0.000 2.135 4 Q HA -0.156 4.184 4.340 -0.001 0.000 0.204 4 Q C 1.717 177.738 176.000 0.034 0.000 0.981 4 Q CA 2.061 57.880 55.803 0.027 0.000 0.856 4 Q CB -0.417 28.335 28.738 0.023 0.000 0.902 4 Q HN 0.573 nan 8.270 nan 0.000 0.425 5 A N -0.924 121.917 122.820 0.035 0.000 1.940 5 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 5 A C 2.279 179.891 177.584 0.046 0.000 1.176 5 A CA 1.990 54.050 52.037 0.039 0.000 0.631 5 A CB -0.976 18.047 19.000 0.038 0.000 0.814 5 A HN 0.483 nan 8.150 nan 0.000 0.446 6 T N 0.377 114.959 114.554 0.047 0.000 2.777 6 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 6 T C 1.801 176.538 174.700 0.062 0.000 1.040 6 T CA 1.451 63.584 62.100 0.054 0.000 1.141 6 T CB -0.354 68.546 68.868 0.053 0.000 0.868 6 T HN 0.384 nan 8.240 nan 0.000 0.444 7 L N 0.838 122.093 121.223 0.052 0.000 2.056 7 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 7 L C 2.484 179.405 176.870 0.085 0.000 1.078 7 L CA 1.086 55.961 54.840 0.059 0.000 0.749 7 L CB -0.613 41.465 42.059 0.031 0.000 0.901 7 L HN 0.153 nan 8.230 nan 0.000 0.433 8 D N 0.110 120.550 120.400 0.067 0.000 2.104 8 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 8 D C 2.229 178.577 176.300 0.080 0.000 0.994 8 D CA 1.101 55.142 54.000 0.068 0.000 0.830 8 D CB -0.112 40.718 40.800 0.051 0.000 0.959 8 D HN 0.072 nan 8.370 nan 0.000 0.452 9 K N 0.360 120.806 120.400 0.076 0.000 2.057 9 K HA -0.022 4.298 4.320 -0.001 0.000 0.207 9 K C 2.393 179.058 176.600 0.107 0.000 1.049 9 K CA 0.306 56.639 56.287 0.076 0.000 0.931 9 K CB -0.588 31.951 32.500 0.064 0.000 0.714 9 K HN 0.256 nan 8.250 nan 0.000 0.440 10 L N 1.111 122.424 121.223 0.150 0.000 2.027 10 L HA -0.169 4.171 4.340 -0.001 0.000 0.206 10 L C 2.353 179.419 176.870 0.326 0.000 1.074 10 L CA 1.162 56.158 54.840 0.260 0.000 0.745 10 L CB -0.309 41.931 42.059 0.301 0.000 0.898 10 L HN 0.150 nan 8.230 nan 0.000 0.433 11 E N 0.155 120.533 120.200 0.297 0.000 2.110 11 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 11 E C 2.242 178.930 176.600 0.146 0.000 0.988 11 E CA 1.346 57.900 56.400 0.256 0.000 0.804 11 E CB -0.193 29.624 29.700 0.194 0.000 0.745 11 E HN 0.475 nan 8.360 nan 0.000 0.458 12 A N 1.210 124.095 122.820 0.108 0.000 1.902 12 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 12 A C 2.511 180.117 177.584 0.036 0.000 1.181 12 A CA 1.893 53.968 52.037 0.063 0.000 0.623 12 A CB -1.061 17.969 19.000 0.050 0.000 0.818 12 A HN 0.336 nan 8.150 nan 0.000 0.443 13 G N -1.463 107.364 108.800 0.045 0.000 2.418 13 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 13 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 13 G C 1.461 176.332 174.900 -0.049 0.000 1.158 13 G CA 1.086 46.190 45.100 0.007 0.000 0.771 13 G HN 0.479 nan 8.290 nan 0.000 0.545 14 F N 1.316 121.114 119.950 -0.254 0.000 2.171 14 F HA 0.060 4.587 4.527 -0.001 0.000 0.300 14 F C 2.613 178.259 175.800 -0.257 0.000 1.090 14 F CA 1.634 59.377 58.000 -0.428 0.000 1.293 14 F CB 0.030 38.444 39.000 -0.976 0.000 1.013 14 F HN 0.038 nan 8.300 nan 0.000 0.486 15 K N 0.195 120.547 120.400 -0.081 0.000 2.057 15 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 15 K C 2.219 178.727 176.600 -0.154 0.000 1.050 15 K CA 1.383 57.608 56.287 -0.103 0.000 0.935 15 K CB -0.210 32.292 32.500 0.003 0.000 0.715 15 K HN 0.177 nan 8.250 nan 0.000 0.439 16 K N 1.168 121.497 120.400 -0.119 0.000 2.057 16 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 16 K C 2.020 178.529 176.600 -0.151 0.000 1.049 16 K CA 1.163 57.387 56.287 -0.105 0.000 0.931 16 K CB -0.067 32.392 32.500 -0.068 0.000 0.714 16 K HN 0.047 nan 8.250 nan 0.000 0.440 17 L N 0.953 122.046 121.223 -0.217 0.000 2.012 17 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 17 L C 2.684 179.387 176.870 -0.278 0.000 1.073 17 L CA 1.164 55.855 54.840 -0.248 0.000 0.748 17 L CB -0.483 41.387 42.059 -0.316 0.000 0.891 17 L HN 0.261 nan 8.230 nan 0.000 0.431 18 Q N 0.105 119.675 119.800 -0.383 0.000 2.170 18 Q HA -0.198 4.142 4.340 -0.001 0.000 0.203 18 Q C 1.835 177.727 176.000 -0.181 0.000 0.976 18 Q CA 1.390 57.004 55.803 -0.316 0.000 0.858 18 Q CB -0.325 28.194 28.738 -0.366 0.000 0.907 18 Q HN 0.606 nan 8.270 nan 0.000 0.433 19 E N 0.350 120.460 120.200 -0.150 0.000 2.478 19 E HA 0.164 4.513 4.350 -0.001 0.000 0.194 19 E C 0.004 176.555 176.600 -0.082 0.000 1.045 19 E CA 0.139 56.482 56.400 -0.096 0.000 0.868 19 E CB 0.325 29.980 29.700 -0.075 0.000 0.885 19 E HN 0.161 nan 8.360 nan 0.000 0.505 20 A N 1.182 123.944 122.820 -0.096 0.000 2.922 20 A HA 0.172 4.492 4.320 -0.001 0.000 0.298 20 A C 1.116 178.659 177.584 -0.069 0.000 1.588 20 A CA -0.258 51.734 52.037 -0.074 0.000 1.288 20 A CB -0.030 18.924 19.000 -0.076 0.000 1.130 20 A HN 0.035 nan 8.150 nan 0.000 0.557 21 S N 1.213 116.880 115.700 -0.056 0.000 2.402 21 S HA -0.140 4.329 4.470 -0.001 0.000 0.233 21 S C 1.020 175.594 174.600 -0.043 0.000 1.030 21 S CA 1.767 59.937 58.200 -0.049 0.000 1.003 21 S CB -0.098 63.079 63.200 -0.038 0.000 0.813 21 S HN 0.763 nan 8.310 nan 0.000 0.477 22 D N 0.079 120.457 120.400 -0.037 0.000 2.339 22 D HA 0.131 4.770 4.640 -0.001 0.000 0.217 22 D C 0.386 176.669 176.300 -0.030 0.000 1.050 22 D CA -0.027 53.956 54.000 -0.029 0.000 0.856 22 D CB -0.238 40.550 40.800 -0.020 0.000 0.922 22 D HN 0.289 nan 8.370 nan 0.000 0.518 23 C N 1.630 120.906 119.300 -0.040 0.000 2.633 23 C HA 0.109 4.568 4.460 -0.001 0.000 0.415 23 C C 1.205 176.168 174.990 -0.045 0.000 1.393 23 C CA -0.009 58.985 59.018 -0.041 0.000 1.700 23 C CB -0.614 27.091 27.740 -0.058 0.000 2.541 23 C HN 0.166 nan 8.230 nan 0.000 0.603 24 K N 3.734 124.114 120.400 -0.033 0.000 2.506 24 K HA 0.118 4.438 4.320 -0.001 0.000 0.204 24 K C 0.603 177.183 176.600 -0.033 0.000 1.045 24 K CA -0.054 56.212 56.287 -0.035 0.000 1.074 24 K CB 0.417 32.903 32.500 -0.023 0.000 0.842 24 K HN 0.790 nan 8.250 nan 0.000 0.514 25 S N -0.057 115.621 115.700 -0.036 0.000 2.585 25 S HA 0.164 4.633 4.470 -0.001 0.000 0.273 25 S C 1.327 175.910 174.600 -0.028 0.000 1.339 25 S CA -0.607 57.573 58.200 -0.034 0.000 1.028 25 S CB 0.750 63.926 63.200 -0.039 0.000 0.906 25 S HN 0.183 nan 8.310 nan 0.000 0.528 26 L N 1.080 122.304 121.223 0.002 0.000 2.191 26 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 26 L C 2.415 179.334 176.870 0.082 0.000 1.103 26 L CA 0.812 55.706 54.840 0.090 0.000 0.769 26 L CB -0.800 41.335 42.059 0.126 0.000 0.908 26 L HN 0.725 nan 8.230 nan 0.000 0.438 27 L N 0.663 121.877 121.223 -0.015 0.000 1.989 27 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 27 L C 2.588 179.439 176.870 -0.033 0.000 1.071 27 L CA 1.994 56.812 54.840 -0.038 0.000 0.749 27 L CB -0.654 41.358 42.059 -0.079 0.000 0.890 27 L HN 0.129 nan 8.230 nan 0.000 0.431 28 K N -0.414 119.944 120.400 -0.070 0.000 2.097 28 K HA -0.259 4.061 4.320 -0.001 0.000 0.206 28 K C 2.349 178.881 176.600 -0.113 0.000 1.049 28 K CA 1.764 57.984 56.287 -0.111 0.000 0.933 28 K CB -0.202 32.223 32.500 -0.125 0.000 0.717 28 K HN 0.393 nan 8.250 nan 0.000 0.442 29 K N -0.528 119.792 120.400 -0.134 0.000 2.057 29 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 29 K C 1.504 177.905 176.600 -0.332 0.000 1.049 29 K CA 1.484 57.612 56.287 -0.266 0.000 0.931 29 K CB 0.033 32.308 32.500 -0.376 0.000 0.714 29 K HN 0.374 nan 8.250 nan 0.000 0.440 30 H N -1.024 118.049 119.070 0.005 0.000 2.740 30 H HA 0.059 4.614 4.556 -0.001 0.000 0.265 30 H C -0.088 175.275 175.328 0.059 0.000 0.978 30 H CA -0.110 55.957 56.048 0.031 0.000 1.198 30 H CB 0.526 30.303 29.762 0.025 0.000 1.467 30 H HN 0.065 nan 8.280 nan 0.000 0.511 31 L N 4.254 125.565 121.223 0.147 0.000 2.384 31 L HA 0.089 4.429 4.340 -0.001 0.000 0.258 31 L C 0.817 177.846 176.870 0.265 0.000 1.266 31 L CA -0.205 54.753 54.840 0.196 0.000 1.162 31 L CB -0.691 41.475 42.059 0.178 0.000 1.375 31 L HN 0.091 nan 8.230 nan 0.000 0.420 32 T N -1.078 113.616 114.554 0.233 0.000 2.766 32 T HA 0.087 4.437 4.350 -0.001 0.000 0.295 32 T C 1.230 176.124 174.700 0.323 0.000 1.024 32 T CA -0.047 62.199 62.100 0.242 0.000 1.018 32 T CB 0.764 69.727 68.868 0.159 0.000 1.002 32 T HN 0.572 nan 8.240 nan 0.000 0.532 33 K N 0.272 120.857 120.400 0.308 0.000 2.063 33 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 33 K C 1.465 178.119 176.600 0.089 0.000 1.048 33 K CA 1.976 58.353 56.287 0.151 0.000 0.928 33 K CB -0.352 32.249 32.500 0.168 0.000 0.713 33 K HN 0.621 nan 8.250 nan 0.000 0.442 34 D N 0.152 120.613 120.400 0.101 0.000 2.117 34 D HA -0.117 4.522 4.640 -0.001 0.000 0.198 34 D C 1.944 178.289 176.300 0.075 0.000 0.982 34 D CA 0.896 54.937 54.000 0.069 0.000 0.828 34 D CB -0.123 40.716 40.800 0.064 0.000 0.967 34 D HN 0.026 nan 8.370 nan 0.000 0.464 35 V N 0.813 120.798 119.914 0.119 0.000 2.295 35 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 35 V C 2.126 178.302 176.094 0.137 0.000 1.049 35 V CA 1.276 63.654 62.300 0.130 0.000 1.024 35 V CB -0.553 31.368 31.823 0.162 0.000 0.648 35 V HN 0.109 nan 8.190 nan 0.000 0.447 36 F N 1.757 121.697 119.950 -0.018 0.000 2.095 36 F HA -0.231 4.296 4.527 -0.001 0.000 0.298 36 F C 2.186 177.923 175.800 -0.105 0.000 1.104 36 F CA 2.206 60.147 58.000 -0.099 0.000 1.232 36 F CB -0.520 38.265 39.000 -0.358 0.000 0.987 36 F HN 0.228 nan 8.300 nan 0.000 0.475 37 D N -0.287 119.998 120.400 -0.191 0.000 2.144 37 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 37 D C 2.526 178.720 176.300 -0.176 0.000 0.984 37 D CA 1.639 55.484 54.000 -0.258 0.000 0.834 37 D CB -0.565 40.168 40.800 -0.111 0.000 0.955 37 D HN 0.445 nan 8.370 nan 0.000 0.465 38 S N 0.127 115.779 115.700 -0.080 0.000 2.481 38 S HA -0.062 4.407 4.470 -0.001 0.000 0.231 38 S C 1.884 176.467 174.600 -0.027 0.000 0.996 38 S CA 0.503 58.680 58.200 -0.037 0.000 0.942 38 S CB -0.361 62.844 63.200 0.007 0.000 0.768 38 S HN 0.545 nan 8.310 nan 0.000 0.520 39 I N -1.881 118.675 120.570 -0.024 0.000 4.526 39 I HA 0.328 4.498 4.170 -0.001 0.000 0.330 39 I C 1.737 177.905 176.117 0.086 0.000 1.323 39 I CA -0.169 61.175 61.300 0.073 0.000 1.218 39 I CB -0.056 38.095 38.000 0.252 0.000 1.233 39 I HN 0.159 nan 8.210 nan 0.000 0.430 40 K N 1.781 122.087 120.400 -0.156 0.000 2.280 40 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 40 K C 0.629 177.177 176.600 -0.086 0.000 1.047 40 K CA 2.072 58.215 56.287 -0.240 0.000 0.942 40 K CB -0.643 31.387 32.500 -0.785 0.000 0.739 40 K HN 0.441 nan 8.250 nan 0.000 0.457 41 N N 0.332 118.990 118.700 -0.070 0.000 2.336 41 N HA 0.047 4.787 4.740 -0.001 0.000 0.189 41 N C -0.638 174.879 175.510 0.012 0.000 1.113 41 N CA -0.070 52.961 53.050 -0.032 0.000 0.858 41 N CB 0.449 38.902 38.487 -0.057 0.000 0.970 41 N HN 0.172 nan 8.380 nan 0.000 0.471 42 K N 0.836 121.269 120.400 0.056 0.000 2.095 42 K HA 0.392 4.711 4.320 -0.001 0.000 0.252 42 K C -0.320 176.331 176.600 0.085 0.000 0.977 42 K CA -0.565 55.719 56.287 -0.004 0.000 0.900 42 K CB 1.589 33.990 32.500 -0.164 0.000 1.060 42 K HN -0.133 nan 8.250 nan 0.000 0.449 43 K N 0.737 121.126 120.400 -0.018 0.000 2.546 43 K HA 0.175 4.494 4.320 -0.001 0.000 0.264 43 K C -0.866 175.713 176.600 -0.036 0.000 0.937 43 K CA -0.560 55.770 56.287 0.073 0.000 0.833 43 K CB 1.834 34.385 32.500 0.085 0.000 1.378 43 K HN 0.785 nan 8.250 nan 0.000 0.432 44 T N -0.250 114.312 114.554 0.014 0.000 2.816 44 T HA 0.252 4.601 4.350 -0.001 0.000 0.282 44 T C 1.392 176.088 174.700 -0.007 0.000 0.993 44 T CA 0.068 62.152 62.100 -0.026 0.000 0.994 44 T CB 1.109 69.981 68.868 0.006 0.000 1.025 44 T HN 0.701 nan 8.240 nan 0.000 0.529 45 G N -0.060 108.728 108.800 -0.020 0.000 2.450 45 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.220 45 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.220 45 G C 1.343 176.242 174.900 -0.002 0.000 1.130 45 G CA 0.527 45.620 45.100 -0.013 0.000 0.760 45 G HN 0.727 nan 8.290 nan 0.000 0.557 46 M N 0.080 119.682 119.600 0.002 0.000 2.618 46 M HA 0.229 4.709 4.480 -0.001 0.000 0.240 46 M C 1.778 178.097 176.300 0.032 0.000 1.123 46 M CA 0.777 56.083 55.300 0.011 0.000 1.060 46 M CB 0.546 33.148 32.600 0.004 0.000 1.535 46 M HN 0.374 nan 8.290 nan 0.000 0.507 47 G N 0.328 109.154 108.800 0.043 0.000 2.163 47 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.213 47 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.213 47 G C 0.114 175.070 174.900 0.094 0.000 0.991 47 G CA -0.110 45.026 45.100 0.061 0.000 0.653 47 G HN 0.641 nan 8.290 nan 0.000 0.518 48 A N 0.641 123.532 122.820 0.118 0.000 2.440 48 A HA 0.751 5.070 4.320 -0.001 0.000 0.251 48 A C 0.884 178.628 177.584 0.267 0.000 1.089 48 A CA 1.283 53.420 52.037 0.168 0.000 0.779 48 A CB 0.346 19.452 19.000 0.177 0.000 1.022 48 A HN 1.778 nan 8.150 nan 0.000 0.492 49 T N -0.106 114.561 114.554 0.188 0.000 2.905 49 T HA 0.437 4.787 4.350 -0.001 0.000 0.283 49 T C 0.885 175.479 174.700 -0.176 0.000 1.031 49 T CA -0.391 61.831 62.100 0.204 0.000 1.002 49 T CB 0.600 69.540 68.868 0.119 0.000 1.200 49 T HN 0.596 nan 8.240 nan 0.000 0.560 50 L N 0.403 121.415 121.223 -0.352 0.000 2.187 50 L HA 0.106 4.446 4.340 -0.001 0.000 0.213 50 L C 2.073 178.785 176.870 -0.264 0.000 1.100 50 L CA 1.445 55.899 54.840 -0.643 0.000 0.765 50 L CB -1.179 40.710 42.059 -0.284 0.000 0.904 50 L HN 0.745 nan 8.230 nan 0.000 0.437 51 L N -0.748 120.420 121.223 -0.092 0.000 2.141 51 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 51 L C 1.810 178.675 176.870 -0.010 0.000 1.094 51 L CA 1.700 56.533 54.840 -0.012 0.000 0.763 51 L CB -0.824 41.255 42.059 0.034 0.000 0.908 51 L HN 0.330 nan 8.230 nan 0.000 0.437 52 D N -1.286 119.101 120.400 -0.021 0.000 2.363 52 D HA -0.047 4.593 4.640 -0.001 0.000 0.220 52 D C 2.013 178.339 176.300 0.042 0.000 0.994 52 D CA 0.753 54.777 54.000 0.041 0.000 0.890 52 D CB 0.546 41.391 40.800 0.074 0.000 0.906 52 D HN 0.322 nan 8.370 nan 0.000 0.530 53 V N 1.118 120.986 119.914 -0.078 0.000 2.521 53 V HA -0.028 4.091 4.120 -0.001 0.000 0.239 53 V C 2.241 178.289 176.094 -0.078 0.000 1.053 53 V CA 0.617 62.862 62.300 -0.092 0.000 1.073 53 V CB 0.050 31.692 31.823 -0.302 0.000 0.746 53 V HN 0.182 nan 8.190 nan 0.000 0.476 54 I N -2.288 118.230 120.570 -0.088 0.000 3.860 54 I HA 0.114 4.283 4.170 -0.001 0.000 0.319 54 I C 2.094 178.217 176.117 0.010 0.000 1.279 54 I CA 0.649 61.913 61.300 -0.059 0.000 1.220 54 I CB -0.208 37.760 38.000 -0.053 0.000 1.027 54 I HN 0.241 nan 8.210 nan 0.000 0.428 55 Q N 1.571 121.396 119.800 0.041 0.000 2.084 55 Q HA -0.335 4.005 4.340 -0.001 0.000 0.215 55 Q C 2.404 178.452 176.000 0.081 0.000 1.020 55 Q CA 3.397 59.238 55.803 0.064 0.000 0.887 55 Q CB -0.223 28.566 28.738 0.085 0.000 0.975 55 Q HN 0.644 nan 8.270 nan 0.000 0.413 56 S N -1.268 114.517 115.700 0.142 0.000 2.382 56 S HA -0.112 4.358 4.470 -0.001 0.000 0.228 56 S C 1.746 176.433 174.600 0.145 0.000 1.027 56 S CA 1.332 59.645 58.200 0.189 0.000 0.991 56 S CB -0.535 62.901 63.200 0.392 0.000 0.823 56 S HN 0.626 nan 8.310 nan 0.000 0.469 57 G N 0.313 109.163 108.800 0.084 0.000 2.448 57 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.218 57 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.218 57 G C 1.407 176.319 174.900 0.019 0.000 1.135 57 G CA 0.913 46.036 45.100 0.039 0.000 0.784 57 G HN 0.472 nan 8.290 nan 0.000 0.543 58 V N 0.570 120.491 119.914 0.011 0.000 2.453 58 V HA -0.058 4.062 4.120 -0.001 0.000 0.247 58 V C 2.648 178.740 176.094 -0.003 0.000 1.048 58 V CA 1.627 63.922 62.300 -0.007 0.000 1.049 58 V CB -0.102 31.720 31.823 -0.002 0.000 0.672 58 V HN 0.267 nan 8.190 nan 0.000 0.457 59 E N 0.284 120.490 120.200 0.010 0.000 2.230 59 E HA 0.017 4.367 4.350 -0.001 0.000 0.192 59 E C 0.414 176.997 176.600 -0.028 0.000 0.987 59 E CA 0.378 56.773 56.400 -0.009 0.000 0.841 59 E CB -0.084 29.611 29.700 -0.008 0.000 0.783 59 E HN 0.580 nan 8.360 nan 0.000 0.481 60 N N 1.227 119.930 118.700 0.004 0.000 2.800 60 N HA 0.173 4.912 4.740 -0.001 0.000 0.240 60 N C 0.839 176.396 175.510 0.079 0.000 1.096 60 N CA -0.039 53.017 53.050 0.010 0.000 0.877 60 N CB 1.459 39.940 38.487 -0.011 0.000 1.138 60 N HN 0.011 nan 8.380 nan 0.000 0.509 61 L N 0.411 121.652 121.223 0.030 0.000 2.265 61 L HA -0.158 4.181 4.340 -0.001 0.000 0.215 61 L C 1.412 178.310 176.870 0.047 0.000 1.117 61 L CA 1.110 55.962 54.840 0.019 0.000 0.782 61 L CB -0.165 41.887 42.059 -0.011 0.000 0.914 61 L HN 0.373 nan 8.230 nan 0.000 0.441 62 D N -1.658 118.799 120.400 0.096 0.000 2.319 62 D HA -0.020 4.620 4.640 -0.001 0.000 0.230 62 D C 0.551 176.950 176.300 0.165 0.000 1.094 62 D CA -0.068 54.002 54.000 0.116 0.000 0.856 62 D CB -0.136 40.738 40.800 0.124 0.000 0.915 62 D HN -0.016 nan 8.370 nan 0.000 0.517 63 S N -0.249 115.563 115.700 0.188 0.000 2.572 63 S HA 0.415 4.884 4.470 -0.001 0.000 0.279 63 S C 1.576 176.151 174.600 -0.042 0.000 1.341 63 S CA -0.189 58.060 58.200 0.082 0.000 1.043 63 S CB 1.554 64.818 63.200 0.107 0.000 0.887 63 S HN 0.432 nan 8.310 nan 0.000 0.516 64 G N 1.438 110.159 108.800 -0.131 0.000 2.404 64 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.214 64 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.214 64 G C 1.043 175.894 174.900 -0.082 0.000 1.189 64 G CA 0.635 45.683 45.100 -0.085 0.000 0.789 64 G HN 0.518 nan 8.290 nan 0.000 0.533 65 V N 0.010 119.824 119.914 -0.166 0.000 2.502 65 V HA 0.473 4.593 4.120 -0.001 0.000 0.234 65 V C 2.288 178.256 176.094 -0.211 0.000 1.072 65 V CA 1.513 63.692 62.300 -0.201 0.000 1.094 65 V CB -0.587 31.020 31.823 -0.360 0.000 0.761 65 V HN 0.886 nan 8.190 nan 0.000 0.489 66 G N 1.014 109.642 108.800 -0.286 0.000 2.176 66 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.232 66 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.232 66 G C 0.071 174.809 174.900 -0.270 0.000 0.986 66 G CA 0.217 45.197 45.100 -0.200 0.000 0.643 66 G HN 0.824 nan 8.290 nan 0.000 0.522 67 I N -3.152 117.138 120.570 -0.467 0.000 2.934 67 I HA 0.932 5.102 4.170 -0.001 0.000 0.306 67 I C -0.607 175.082 176.117 -0.713 0.000 1.110 67 I CA -1.926 59.095 61.300 -0.464 0.000 1.019 67 I CB 1.861 39.563 38.000 -0.497 0.000 1.227 67 I HN -0.069 nan 8.210 nan 0.000 0.434 68 Y N 2.024 122.203 120.300 -0.201 0.000 2.609 68 Y HA 0.750 5.300 4.550 -0.001 0.000 0.342 68 Y C -0.055 175.862 175.900 0.028 0.000 1.058 68 Y CA -1.096 56.856 58.100 -0.247 0.000 1.055 68 Y CB 2.230 40.411 38.460 -0.465 0.000 1.292 68 Y HN 0.795 nan 8.280 nan 0.000 0.476 69 A N 2.249 125.235 122.820 0.277 0.000 2.276 69 A HA 0.485 4.804 4.320 -0.001 0.000 0.300 69 A C -2.293 175.564 177.584 0.456 0.000 1.235 69 A CA -1.555 50.652 52.037 0.282 0.000 0.867 69 A CB 0.340 19.378 19.000 0.062 0.000 1.137 69 A HN 0.527 nan 8.150 nan 0.000 0.527 70 P HA 0.088 nan 4.420 nan 0.000 0.235 70 P C -0.396 176.897 177.300 -0.011 0.000 1.177 70 P CA 1.098 64.336 63.100 0.230 0.000 0.785 70 P CB 0.131 31.929 31.700 0.163 0.000 0.885 71 D N -3.560 116.619 120.400 -0.370 0.000 2.738 71 D HA 0.309 4.948 4.640 -0.001 0.000 0.308 71 D C 0.591 176.310 176.300 -0.969 0.000 1.311 71 D CA -0.595 52.818 54.000 -0.979 0.000 0.799 71 D CB -0.102 40.477 40.800 -0.370 0.000 1.332 71 D HN -0.171 nan 8.370 nan 0.000 0.441 72 A N -0.200 122.150 122.820 -0.783 0.000 1.933 72 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 72 A C 1.792 179.377 177.584 0.003 0.000 1.175 72 A CA 2.041 53.993 52.037 -0.141 0.000 0.628 72 A CB -0.878 18.165 19.000 0.072 0.000 0.814 72 A HN 0.682 nan 8.150 nan 0.000 0.444 73 E N 0.491 120.653 120.200 -0.064 0.000 2.268 73 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 73 E C 2.050 178.625 176.600 -0.042 0.000 0.995 73 E CA 1.078 57.461 56.400 -0.028 0.000 0.836 73 E CB -0.093 29.581 29.700 -0.043 0.000 0.763 73 E HN 0.771 nan 8.360 nan 0.000 0.491 74 S N -0.382 115.277 115.700 -0.068 0.000 2.400 74 S HA -0.222 4.248 4.470 -0.001 0.000 0.232 74 S C 1.705 176.162 174.600 -0.238 0.000 1.025 74 S CA 0.975 59.177 58.200 0.002 0.000 0.993 74 S CB -0.737 62.496 63.200 0.055 0.000 0.808 74 S HN 0.403 nan 8.310 nan 0.000 0.478 75 Y N 1.768 121.833 120.300 -0.390 0.000 2.315 75 Y HA -0.019 4.531 4.550 -0.001 0.000 0.288 75 Y C 2.918 178.781 175.900 -0.061 0.000 1.154 75 Y CA 1.574 59.376 58.100 -0.498 0.000 1.229 75 Y CB -0.173 38.091 38.460 -0.327 0.000 0.980 75 Y HN 0.257 nan 8.280 nan 0.000 0.540 76 R N -0.670 119.890 120.500 0.099 0.000 2.062 76 R HA -0.063 4.277 4.340 -0.001 0.000 0.218 76 R C 2.101 178.396 176.300 -0.008 0.000 1.161 76 R CA 1.462 57.612 56.100 0.082 0.000 0.994 76 R CB -0.452 29.871 30.300 0.040 0.000 0.888 76 R HN 0.095 nan 8.270 nan 0.000 0.442 77 T N 0.646 115.113 114.554 -0.146 0.000 2.699 77 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 77 T C 0.803 175.207 174.700 -0.494 0.000 1.036 77 T CA 1.597 63.449 62.100 -0.414 0.000 1.147 77 T CB -0.196 68.242 68.868 -0.718 0.000 0.862 77 T HN 0.225 nan 8.240 nan 0.000 0.446 78 F N 0.455 120.487 119.950 0.137 0.000 2.772 78 F HA 0.432 4.959 4.527 -0.000 0.000 0.302 78 F C 1.958 177.951 175.800 0.322 0.000 1.136 78 F CA -0.879 57.253 58.000 0.219 0.000 1.322 78 F CB -0.150 39.019 39.000 0.282 0.000 0.967 78 F HN 0.111 nan 8.300 nan 0.000 0.513 79 G N 1.728 110.726 108.800 0.330 0.000 2.469 79 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.220 79 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.220 79 G C -0.688 174.388 174.900 0.294 0.000 1.136 79 G CA 0.802 46.107 45.100 0.342 0.000 0.759 79 G HN 0.234 nan 8.290 nan 0.000 0.562 80 P HA -0.055 nan 4.420 nan 0.000 0.219 80 P C 1.746 179.150 177.300 0.174 0.000 1.146 80 P CA 0.558 63.764 63.100 0.175 0.000 0.808 80 P CB 0.048 31.834 31.700 0.144 0.000 0.779 81 L N -2.769 118.569 121.223 0.192 0.000 2.221 81 L HA 0.203 4.542 4.340 -0.001 0.000 0.202 81 L C 2.068 178.947 176.870 0.014 0.000 1.074 81 L CA 1.304 56.192 54.840 0.080 0.000 0.795 81 L CB -1.115 40.946 42.059 0.003 0.000 0.960 81 L HN -0.201 nan 8.230 nan 0.000 0.458 82 F N 0.545 120.540 119.950 0.075 0.000 2.134 82 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 82 F C 2.259 178.099 175.800 0.066 0.000 1.097 82 F CA 1.672 59.688 58.000 0.027 0.000 1.264 82 F CB -0.475 38.533 39.000 0.013 0.000 1.001 82 F HN 0.160 nan 8.300 nan 0.000 0.479 83 D N 0.465 121.067 120.400 0.337 0.000 2.103 83 D HA -0.182 4.458 4.640 -0.001 0.000 0.190 83 D C -0.360 176.038 176.300 0.164 0.000 0.997 83 D CA 1.966 56.154 54.000 0.314 0.000 0.833 83 D CB -1.973 38.988 40.800 0.269 0.000 0.961 83 D HN 0.207 nan 8.370 nan 0.000 0.447 84 P HA -0.001 nan 4.420 nan 0.000 0.220 84 P C 1.953 179.005 177.300 -0.414 0.000 1.152 84 P CA 0.714 63.715 63.100 -0.165 0.000 0.812 84 P CB 0.069 31.662 31.700 -0.178 0.000 0.792 85 I N -0.585 119.795 120.570 -0.317 0.000 2.315 85 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 85 I C 2.534 178.658 176.117 0.012 0.000 1.117 85 I CA 1.224 62.393 61.300 -0.219 0.000 1.404 85 I CB -0.406 37.502 38.000 -0.154 0.000 1.071 85 I HN -0.167 nan 8.210 nan 0.000 0.419 86 I N 0.528 121.165 120.570 0.112 0.000 2.286 86 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 86 I C 2.289 178.611 176.117 0.342 0.000 1.104 86 I CA 1.411 62.871 61.300 0.267 0.000 1.397 86 I CB -0.386 37.731 38.000 0.195 0.000 1.072 86 I HN 0.252 nan 8.210 nan 0.000 0.417 87 D N 1.070 121.628 120.400 0.264 0.000 2.104 87 D HA -0.281 4.359 4.640 -0.001 0.000 0.194 87 D C 1.867 178.285 176.300 0.197 0.000 0.994 87 D CA 1.659 55.812 54.000 0.255 0.000 0.830 87 D CB -0.132 40.764 40.800 0.159 0.000 0.959 87 D HN 0.193 nan 8.370 nan 0.000 0.452 88 D N -1.269 119.203 120.400 0.120 0.000 2.084 88 D HA -0.208 4.431 4.640 -0.001 0.000 0.196 88 D C 2.014 178.393 176.300 0.132 0.000 0.985 88 D CA 0.882 54.960 54.000 0.130 0.000 0.826 88 D CB -0.599 40.300 40.800 0.165 0.000 0.978 88 D HN 0.343 nan 8.370 nan 0.000 0.456 89 Y N 0.651 120.972 120.300 0.035 0.000 2.242 89 Y HA -0.141 4.409 4.550 -0.001 0.000 0.291 89 Y C 2.086 177.915 175.900 -0.119 0.000 1.137 89 Y CA 1.700 59.763 58.100 -0.062 0.000 1.181 89 Y CB -0.179 38.200 38.460 -0.137 0.000 0.989 89 Y HN 0.190 nan 8.280 nan 0.000 0.527 90 H N -0.514 118.616 119.070 0.100 0.000 2.533 90 H HA 0.188 4.744 4.556 -0.001 0.000 0.271 90 H C 1.473 176.809 175.328 0.014 0.000 1.000 90 H CA 0.650 56.720 56.048 0.036 0.000 1.149 90 H CB -0.235 29.577 29.762 0.083 0.000 1.375 90 H HN 0.524 nan 8.280 nan 0.000 0.582 91 G N 0.653 109.495 108.800 0.069 0.000 2.246 91 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.273 91 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.273 91 G C 0.629 175.593 174.900 0.107 0.000 1.055 91 G CA 0.470 45.598 45.100 0.048 0.000 0.851 91 G HN 0.843 nan 8.290 nan 0.000 0.500 92 G N -1.736 107.163 108.800 0.165 0.000 2.599 92 G HA2 0.295 4.255 3.960 -0.001 0.000 0.440 92 G HA3 0.295 4.255 3.960 -0.001 0.000 0.440 92 G C -0.583 174.481 174.900 0.273 0.000 1.018 92 G CA 0.055 45.256 45.100 0.168 0.000 1.311 92 G HN 1.668 nan 8.290 nan 0.000 0.604 93 F N 3.347 123.357 119.950 0.100 0.000 2.810 93 F HA 0.518 5.045 4.527 -0.001 0.000 0.373 93 F C 0.543 176.397 175.800 0.090 0.000 1.174 93 F CA -0.953 57.104 58.000 0.095 0.000 1.141 93 F CB 0.824 39.890 39.000 0.111 0.000 1.420 93 F HN 0.268 nan 8.300 nan 0.000 0.518 94 K N 3.128 123.426 120.400 -0.170 0.000 2.230 94 K HA 0.094 4.413 4.320 -0.001 0.000 0.253 94 K C 1.012 177.503 176.600 -0.181 0.000 1.008 94 K CA -0.454 55.762 56.287 -0.119 0.000 0.910 94 K CB 0.823 33.257 32.500 -0.111 0.000 0.994 94 K HN 0.594 nan 8.250 nan 0.000 0.495 95 L N 1.612 122.793 121.223 -0.069 0.000 2.081 95 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 95 L C 2.101 178.889 176.870 -0.137 0.000 1.080 95 L CA 2.078 56.886 54.840 -0.053 0.000 0.754 95 L CB -0.618 41.436 42.059 -0.009 0.000 0.893 95 L HN 0.813 nan 8.230 nan 0.000 0.433 96 T N -1.649 112.810 114.554 -0.159 0.000 3.081 96 T HA 0.031 4.381 4.350 -0.001 0.000 0.250 96 T C 0.367 174.916 174.700 -0.251 0.000 1.100 96 T CA -0.385 61.615 62.100 -0.167 0.000 1.038 96 T CB -0.465 68.336 68.868 -0.112 0.000 0.962 96 T HN 0.247 nan 8.240 nan 0.000 0.516 97 D N 2.391 122.539 120.400 -0.420 0.000 2.414 97 D HA 0.252 4.892 4.640 -0.001 0.000 0.242 97 D C -0.052 175.903 176.300 -0.575 0.000 1.129 97 D CA 0.550 54.187 54.000 -0.606 0.000 0.885 97 D CB 0.840 40.989 40.800 -1.085 0.000 1.198 97 D HN 0.331 nan 8.370 nan 0.000 0.437 98 K N 1.172 121.419 120.400 -0.255 0.000 2.443 98 K HA 0.171 4.491 4.320 -0.001 0.000 0.252 98 K C -0.345 176.360 176.600 0.174 0.000 0.933 98 K CA -0.741 55.524 56.287 -0.036 0.000 0.792 98 K CB 2.395 34.850 32.500 -0.075 0.000 1.185 98 K HN 0.472 nan 8.250 nan 0.000 0.425 99 H N 4.120 123.314 119.070 0.206 0.000 2.683 99 H HA 0.196 4.751 4.556 -0.001 0.000 0.339 99 H C -2.319 173.034 175.328 0.042 0.000 1.081 99 H CA -1.360 54.771 56.048 0.138 0.000 1.432 99 H CB 1.083 30.869 29.762 0.040 0.000 1.462 99 H HN 0.306 nan 8.280 nan 0.000 0.557 100 P HA 0.188 nan 4.420 nan 0.000 0.274 100 P C -2.626 174.582 177.300 -0.153 0.000 1.231 100 P CA -1.410 61.547 63.100 -0.239 0.000 0.790 100 P CB -0.132 31.427 31.700 -0.235 0.000 0.951 101 P HA 0.001 nan 4.420 nan 0.000 0.269 101 P C 0.037 177.294 177.300 -0.071 0.000 1.211 101 P CA 0.059 63.139 63.100 -0.033 0.000 0.781 101 P CB 0.313 31.979 31.700 -0.056 0.000 0.877 102 K N 2.134 122.460 120.400 -0.124 0.000 2.489 102 K HA 0.009 4.329 4.320 -0.001 0.000 0.278 102 K C -0.318 176.164 176.600 -0.196 0.000 1.000 102 K CA 0.365 56.570 56.287 -0.136 0.000 1.012 102 K CB 0.138 32.543 32.500 -0.157 0.000 0.903 102 K HN 0.299 nan 8.250 nan 0.000 0.485 103 Q N 4.409 124.093 119.800 -0.195 0.000 2.406 103 Q HA 0.155 4.495 4.340 -0.001 0.000 0.244 103 Q C -0.860 175.172 176.000 0.052 0.000 0.884 103 Q CA -0.266 55.477 55.803 -0.100 0.000 0.813 103 Q CB 0.368 29.103 28.738 -0.005 0.000 1.368 103 Q HN 0.763 nan 8.270 nan 0.000 0.439 104 W N 3.250 124.664 121.300 0.190 0.000 2.381 104 W HA 0.222 4.882 4.660 -0.001 0.000 0.301 104 W C 1.291 178.028 176.519 0.363 0.000 1.205 104 W CA 0.848 58.356 57.345 0.272 0.000 1.285 104 W CB 0.223 29.764 29.460 0.135 0.000 1.133 104 W HN 0.925 nan 8.180 nan 0.000 0.521 105 G N 0.395 109.411 108.800 0.360 0.000 2.710 105 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.668 105 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.668 105 G C -1.293 173.619 174.900 0.020 0.000 1.320 105 G CA -0.479 44.617 45.100 -0.007 0.000 0.860 105 G HN 0.011 nan 8.290 nan 0.000 0.538 106 D N 0.237 120.497 120.400 -0.233 0.000 2.402 106 D HA 0.373 5.012 4.640 -0.001 0.000 0.235 106 D C 1.871 178.251 176.300 0.133 0.000 1.226 106 D CA -0.416 53.561 54.000 -0.037 0.000 0.918 106 D CB -0.032 40.712 40.800 -0.092 0.000 1.043 106 D HN 0.423 nan 8.370 nan 0.000 0.506 107 I N 2.606 123.293 120.570 0.194 0.000 2.614 107 I HA -0.209 3.961 4.170 -0.001 0.000 0.258 107 I C 1.445 177.661 176.117 0.165 0.000 1.189 107 I CA 0.576 62.023 61.300 0.246 0.000 1.462 107 I CB -0.201 37.933 38.000 0.223 0.000 1.092 107 I HN 0.355 nan 8.210 nan 0.000 0.442 108 N N 0.009 118.777 118.700 0.114 0.000 2.515 108 N HA -0.104 4.635 4.740 -0.001 0.000 0.185 108 N C 1.607 177.170 175.510 0.087 0.000 1.109 108 N CA 1.155 54.254 53.050 0.083 0.000 0.903 108 N CB 0.107 38.627 38.487 0.056 0.000 0.969 108 N HN 0.406 nan 8.380 nan 0.000 0.450 109 T N -1.766 112.860 114.554 0.120 0.000 3.129 109 T HA 0.165 4.515 4.350 -0.001 0.000 0.251 109 T C 0.518 175.294 174.700 0.127 0.000 1.117 109 T CA 0.081 62.258 62.100 0.130 0.000 1.034 109 T CB -0.106 68.870 68.868 0.179 0.000 0.968 109 T HN -0.014 nan 8.240 nan 0.000 0.526 110 L N 2.007 123.301 121.223 0.119 0.000 2.375 110 L HA 0.756 5.095 4.340 -0.001 0.000 0.268 110 L C -0.055 176.842 176.870 0.045 0.000 1.058 110 L CA -1.438 53.441 54.840 0.065 0.000 0.803 110 L CB 1.765 43.858 42.059 0.057 0.000 1.212 110 L HN 0.118 nan 8.230 nan 0.000 0.451 111 V N -1.841 118.084 119.914 0.019 0.000 2.962 111 V HA 0.817 4.936 4.120 -0.001 0.000 0.313 111 V C 0.100 176.202 176.094 0.013 0.000 1.099 111 V CA -0.724 61.587 62.300 0.019 0.000 0.971 111 V CB 1.443 33.272 31.823 0.011 0.000 1.028 111 V HN 0.751 nan 8.190 nan 0.000 0.430 112 G N 2.263 111.076 108.800 0.021 0.000 2.442 112 G HA2 0.531 4.490 3.960 -0.001 0.000 0.249 112 G HA3 0.531 4.490 3.960 -0.001 0.000 0.249 112 G C -0.548 174.362 174.900 0.017 0.000 1.263 112 G CA -0.632 44.481 45.100 0.022 0.000 0.846 112 G HN 0.853 nan 8.290 nan 0.000 0.555 113 L N 1.664 122.898 121.223 0.017 0.000 2.307 113 L HA 0.282 4.622 4.340 -0.001 0.000 0.282 113 L C 0.505 177.401 176.870 0.043 0.000 1.051 113 L CA -0.671 54.179 54.840 0.018 0.000 0.804 113 L CB 1.473 43.534 42.059 0.003 0.000 1.197 113 L HN 0.662 nan 8.230 nan 0.000 0.431 114 D N 2.081 122.518 120.400 0.061 0.000 2.740 114 D HA -0.144 4.495 4.640 -0.001 0.000 0.231 114 D C -1.556 174.785 176.300 0.069 0.000 1.194 114 D CA 0.081 54.142 54.000 0.101 0.000 0.673 114 D CB -0.010 40.894 40.800 0.172 0.000 0.995 114 D HN 0.325 nan 8.370 nan 0.000 0.411 115 P HA -0.130 nan 4.420 nan 0.000 0.216 115 P C 1.390 178.705 177.300 0.026 0.000 1.150 115 P CA 2.001 65.122 63.100 0.035 0.000 0.843 115 P CB -0.042 31.675 31.700 0.029 0.000 0.787 116 A N -0.612 122.224 122.820 0.026 0.000 2.070 116 A HA 0.159 4.479 4.320 -0.001 0.000 0.220 116 A C 1.776 179.349 177.584 -0.018 0.000 1.159 116 A CA 1.437 53.476 52.037 0.003 0.000 0.656 116 A CB -1.588 17.412 19.000 0.001 0.000 0.800 116 A HN 0.291 nan 8.150 nan 0.000 0.453 117 G N -1.145 107.652 108.800 -0.004 0.000 2.160 117 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.244 117 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.244 117 G C 0.617 175.459 174.900 -0.097 0.000 1.022 117 G CA 0.804 45.892 45.100 -0.019 0.000 0.741 117 G HN 0.684 nan 8.290 nan 0.000 0.508 118 Q N -1.543 118.139 119.800 -0.196 0.000 2.245 118 Q HA 0.227 4.567 4.340 -0.001 0.000 0.201 118 Q C 1.788 177.371 176.000 -0.696 0.000 0.955 118 Q CA 1.560 57.050 55.803 -0.521 0.000 0.870 118 Q CB 0.010 28.275 28.738 -0.790 0.000 0.945 118 Q HN 0.701 nan 8.270 nan 0.000 0.461 119 F N -0.699 119.251 119.950 0.000 0.000 2.495 119 F HA 0.309 4.836 4.527 -0.001 0.000 0.272 119 F C 0.528 176.328 175.800 -0.001 0.000 0.919 119 F CA -0.574 57.424 58.000 -0.002 0.000 1.178 119 F CB 0.565 39.562 39.000 -0.006 0.000 1.030 119 F HN -0.178 nan 8.300 nan 0.000 0.777 120 I N 2.079 122.766 120.570 0.196 0.000 2.416 120 I HA 0.080 4.249 4.170 -0.001 0.000 0.288 120 I C 0.722 176.893 176.117 0.091 0.000 1.051 120 I CA 0.075 61.448 61.300 0.123 0.000 1.375 120 I CB 1.327 39.390 38.000 0.105 0.000 1.407 120 I HN 0.224 nan 8.210 nan 0.000 0.516 121 I N 3.815 124.450 120.570 0.108 0.000 2.628 121 I HA -0.026 4.144 4.170 -0.001 0.000 0.255 121 I C 0.784 176.966 176.117 0.108 0.000 1.119 121 I CA 0.680 62.053 61.300 0.122 0.000 1.448 121 I CB 0.136 38.273 38.000 0.228 0.000 1.133 121 I HN 0.738 nan 8.210 nan 0.000 0.438 122 S N -1.137 114.640 115.700 0.128 0.000 2.588 122 S HA 0.570 5.040 4.470 -0.001 0.000 0.269 122 S C -0.639 174.013 174.600 0.087 0.000 1.157 122 S CA -0.718 57.534 58.200 0.086 0.000 0.824 122 S CB 2.379 65.608 63.200 0.048 0.000 1.126 122 S HN -0.039 nan 8.310 nan 0.000 0.464 123 T N 1.511 116.103 114.554 0.063 0.000 2.912 123 T HA 0.818 5.168 4.350 -0.001 0.000 0.299 123 T C -1.105 173.625 174.700 0.050 0.000 1.052 123 T CA -0.932 61.203 62.100 0.058 0.000 0.996 123 T CB 1.472 70.372 68.868 0.055 0.000 1.070 123 T HN 0.931 nan 8.240 nan 0.000 0.465 124 R N 0.083 120.611 120.500 0.046 0.000 2.707 124 R HA 0.840 5.180 4.340 -0.001 0.000 0.272 124 R C -2.100 174.229 176.300 0.048 0.000 1.011 124 R CA -0.998 55.124 56.100 0.038 0.000 0.893 124 R CB 1.332 31.638 30.300 0.010 0.000 1.233 124 R HN 0.356 nan 8.270 nan 0.000 0.464 125 V N 1.903 121.851 119.914 0.057 0.000 2.577 125 V HA 0.553 4.672 4.120 -0.001 0.000 0.303 125 V C -0.394 175.724 176.094 0.041 0.000 1.042 125 V CA -0.775 61.573 62.300 0.079 0.000 0.872 125 V CB 1.705 33.623 31.823 0.159 0.000 0.998 125 V HN 0.745 nan 8.190 nan 0.000 0.423 126 R N 3.423 123.937 120.500 0.024 0.000 2.711 126 R HA 0.882 5.222 4.340 -0.001 0.000 0.284 126 R C -0.717 175.585 176.300 0.003 0.000 0.968 126 R CA -0.215 55.870 56.100 -0.025 0.000 0.924 126 R CB 1.864 32.122 30.300 -0.070 0.000 1.162 126 R HN 0.986 nan 8.270 nan 0.000 0.465 127 C N 0.227 119.509 119.300 -0.029 0.000 3.323 127 C HA 0.970 5.430 4.460 -0.001 0.000 0.324 127 C C -0.210 174.722 174.990 -0.097 0.000 1.428 127 C CA -0.668 58.328 59.018 -0.036 0.000 1.368 127 C CB 1.144 28.880 27.740 -0.007 0.000 1.731 127 C HN 0.902 nan 8.230 nan 0.000 0.455 128 G N 0.667 109.387 108.800 -0.134 0.000 2.563 128 G HA2 0.824 4.784 3.960 -0.001 0.000 0.302 128 G HA3 0.824 4.784 3.960 -0.001 0.000 0.302 128 G C -1.679 173.054 174.900 -0.278 0.000 1.301 128 G CA -0.565 44.438 45.100 -0.163 0.000 0.965 128 G HN 0.834 nan 8.290 nan 0.000 0.480 129 R N 0.013 120.335 120.500 -0.297 0.000 2.626 129 R HA 0.606 4.946 4.340 -0.001 0.000 0.274 129 R C -1.025 175.160 176.300 -0.191 0.000 1.031 129 R CA -0.746 55.110 56.100 -0.408 0.000 0.898 129 R CB 1.973 31.718 30.300 -0.925 0.000 1.222 129 R HN 0.521 nan 8.270 nan 0.000 0.455 130 S N 2.068 117.721 115.700 -0.078 0.000 2.549 130 S HA 0.594 5.064 4.470 -0.001 0.000 0.297 130 S C 0.033 174.915 174.600 0.471 0.000 1.115 130 S CA -0.753 57.480 58.200 0.056 0.000 1.059 130 S CB 1.254 64.372 63.200 -0.137 0.000 1.046 130 S HN 0.279 nan 8.310 nan 0.000 0.506 131 L N 2.690 124.393 121.223 0.801 0.000 2.289 131 L HA 0.370 4.709 4.340 -0.001 0.000 0.285 131 L C 0.604 177.801 176.870 0.545 0.000 1.049 131 L CA -0.683 54.516 54.840 0.598 0.000 0.804 131 L CB 0.723 43.037 42.059 0.424 0.000 1.195 131 L HN 0.560 nan 8.230 nan 0.000 0.428 132 Q N 1.538 121.573 119.800 0.392 0.000 2.395 132 Q HA 0.141 4.480 4.340 -0.001 0.000 0.271 132 Q C 1.055 177.150 176.000 0.159 0.000 1.026 132 Q CA 0.942 56.903 55.803 0.264 0.000 0.900 132 Q CB 0.661 29.506 28.738 0.177 0.000 1.266 132 Q HN 0.981 nan 8.270 nan 0.000 0.430 133 G N 1.393 110.218 108.800 0.042 0.000 2.175 133 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.244 133 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.244 133 G C -0.617 174.022 174.900 -0.435 0.000 0.982 133 G CA -0.229 44.746 45.100 -0.208 0.000 0.641 133 G HN 0.562 nan 8.290 nan 0.000 0.527 134 Y N 0.795 121.160 120.300 0.109 0.000 2.462 134 Y HA 0.595 5.145 4.550 -0.001 0.000 0.346 134 Y C -2.016 174.020 175.900 0.226 0.000 0.976 134 Y CA -2.293 55.864 58.100 0.094 0.000 1.044 134 Y CB 2.197 40.610 38.460 -0.078 0.000 1.230 134 Y HN -0.007 nan 8.280 nan 0.000 0.455 135 P HA 0.198 nan 4.420 nan 0.000 0.277 135 P C -0.653 176.972 177.300 0.543 0.000 1.276 135 P CA -0.133 63.095 63.100 0.214 0.000 0.788 135 P CB 1.009 32.782 31.700 0.123 0.000 1.114 136 F N -0.726 119.367 119.950 0.239 0.000 2.364 136 F HA 0.204 4.731 4.527 -0.001 0.000 0.316 136 F C 2.174 178.038 175.800 0.108 0.000 1.133 136 F CA -1.043 57.069 58.000 0.186 0.000 1.051 136 F CB 0.124 39.249 39.000 0.208 0.000 1.342 136 F HN 0.226 nan 8.300 nan 0.000 0.507 137 N N 1.190 119.980 118.700 0.150 0.000 2.089 137 N HA -0.190 4.549 4.740 -0.001 0.000 0.198 137 N C -0.994 174.590 175.510 0.123 0.000 1.017 137 N CA 1.829 54.882 53.050 0.004 0.000 0.880 137 N CB -1.693 36.507 38.487 -0.479 0.000 1.042 137 N HN 0.310 nan 8.380 nan 0.000 0.446 138 P HA 0.040 nan 4.420 nan 0.000 0.225 138 P C 0.638 178.050 177.300 0.187 0.000 1.148 138 P CA 0.882 64.106 63.100 0.208 0.000 0.779 138 P CB 0.150 32.018 31.700 0.279 0.000 0.780 139 C N -2.679 116.732 119.300 0.184 0.000 3.491 139 C HA 0.294 4.754 4.460 -0.001 0.000 0.298 139 C C 0.794 175.863 174.990 0.131 0.000 1.424 139 C CA -0.539 58.572 59.018 0.155 0.000 1.772 139 C CB -0.957 26.860 27.740 0.129 0.000 2.447 139 C HN 0.101 nan 8.230 nan 0.000 0.670 140 L N 2.690 123.967 121.223 0.090 0.000 2.410 140 L HA 0.239 4.579 4.340 -0.001 0.000 0.273 140 L C 1.105 178.026 176.870 0.085 0.000 1.152 140 L CA 0.570 55.358 54.840 -0.087 0.000 0.855 140 L CB 0.835 42.505 42.059 -0.649 0.000 1.129 140 L HN 0.384 nan 8.230 nan 0.000 0.463 141 T N -0.210 114.351 114.554 0.012 0.000 2.847 141 T HA 0.373 4.723 4.350 -0.001 0.000 0.279 141 T C 1.190 175.837 174.700 -0.089 0.000 0.984 141 T CA -0.222 61.849 62.100 -0.049 0.000 0.988 141 T CB 1.555 70.377 68.868 -0.076 0.000 1.040 141 T HN 0.614 nan 8.240 nan 0.000 0.528 142 A N 0.253 122.796 122.820 -0.461 0.000 1.908 142 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 142 A C 2.252 179.827 177.584 -0.016 0.000 1.181 142 A CA 1.979 53.892 52.037 -0.207 0.000 0.627 142 A CB -1.163 17.603 19.000 -0.391 0.000 0.818 142 A HN 0.953 nan 8.150 nan 0.000 0.445 143 E N 0.067 120.230 120.200 -0.062 0.000 2.106 143 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 143 E C 2.094 178.711 176.600 0.029 0.000 0.984 143 E CA 1.692 58.086 56.400 -0.010 0.000 0.806 143 E CB -0.345 29.343 29.700 -0.019 0.000 0.750 143 E HN 0.722 nan 8.360 nan 0.000 0.458 144 Q N -1.251 118.562 119.800 0.021 0.000 2.119 144 Q HA -0.132 4.208 4.340 -0.001 0.000 0.201 144 Q C 1.915 177.885 176.000 -0.050 0.000 0.972 144 Q CA 1.386 57.219 55.803 0.050 0.000 0.847 144 Q CB -0.214 28.555 28.738 0.050 0.000 0.903 144 Q HN 0.444 nan 8.270 nan 0.000 0.433 145 Y N 0.892 121.179 120.300 -0.023 0.000 2.097 145 Y HA -0.322 4.228 4.550 -0.001 0.000 0.282 145 Y C 2.579 178.432 175.900 -0.078 0.000 1.152 145 Y CA 1.612 59.676 58.100 -0.060 0.000 1.136 145 Y CB 0.004 38.461 38.460 -0.004 0.000 0.975 145 Y HN 0.012 nan 8.280 nan 0.000 0.498 146 K N 0.658 121.133 120.400 0.126 0.000 2.032 146 K HA -0.275 4.045 4.320 -0.001 0.000 0.209 146 K C 2.082 178.693 176.600 0.018 0.000 1.048 146 K CA 2.018 58.337 56.287 0.053 0.000 0.927 146 K CB -0.264 32.258 32.500 0.037 0.000 0.712 146 K HN 0.367 nan 8.250 nan 0.000 0.441 147 E N 0.195 120.409 120.200 0.022 0.000 2.077 147 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 147 E C 2.098 178.684 176.600 -0.023 0.000 0.989 147 E CA 1.357 57.774 56.400 0.029 0.000 0.800 147 E CB -0.134 29.622 29.700 0.093 0.000 0.746 147 E HN 0.435 nan 8.360 nan 0.000 0.452 148 M N 0.854 120.357 119.600 -0.161 0.000 2.108 148 M HA -0.218 4.262 4.480 -0.001 0.000 0.261 148 M C 2.287 178.465 176.300 -0.204 0.000 1.066 148 M CA 1.891 56.957 55.300 -0.390 0.000 1.107 148 M CB -0.213 31.890 32.600 -0.828 0.000 1.356 148 M HN 0.153 nan 8.290 nan 0.000 0.406 149 E N 0.217 120.347 120.200 -0.118 0.000 2.085 149 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 149 E C 1.588 178.104 176.600 -0.139 0.000 0.994 149 E CA 1.861 58.210 56.400 -0.086 0.000 0.801 149 E CB -0.094 29.612 29.700 0.010 0.000 0.743 149 E HN 0.648 nan 8.360 nan 0.000 0.453 150 E N 0.366 120.513 120.200 -0.088 0.000 2.085 150 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 150 E C 2.171 178.711 176.600 -0.100 0.000 0.994 150 E CA 1.306 57.656 56.400 -0.083 0.000 0.801 150 E CB 0.001 29.679 29.700 -0.036 0.000 0.743 150 E HN 0.210 nan 8.360 nan 0.000 0.453 151 K N 0.370 120.723 120.400 -0.078 0.000 2.057 151 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 151 K C 2.195 178.735 176.600 -0.100 0.000 1.050 151 K CA 1.051 57.302 56.287 -0.060 0.000 0.935 151 K CB -0.007 32.490 32.500 -0.006 0.000 0.715 151 K HN -0.025 nan 8.250 nan 0.000 0.439 152 V N 0.570 120.400 119.914 -0.140 0.000 2.323 152 V HA -0.220 3.900 4.120 -0.001 0.000 0.244 152 V C 2.367 178.287 176.094 -0.289 0.000 1.041 152 V CA 1.866 64.066 62.300 -0.166 0.000 1.025 152 V CB -0.286 31.455 31.823 -0.136 0.000 0.656 152 V HN 0.342 nan 8.190 nan 0.000 0.451 153 S N 0.705 116.133 115.700 -0.453 0.000 2.370 153 S HA -0.231 4.239 4.470 -0.001 0.000 0.226 153 S C 2.321 176.734 174.600 -0.311 0.000 1.033 153 S CA 2.320 60.128 58.200 -0.653 0.000 1.011 153 S CB -0.423 62.324 63.200 -0.755 0.000 0.852 153 S HN 0.821 nan 8.310 nan 0.000 0.457 154 S N -0.015 115.563 115.700 -0.202 0.000 2.382 154 S HA -0.093 4.377 4.470 -0.001 0.000 0.228 154 S C 1.943 176.474 174.600 -0.115 0.000 1.027 154 S CA 1.688 59.816 58.200 -0.120 0.000 0.991 154 S CB -1.373 61.777 63.200 -0.083 0.000 0.823 154 S HN 0.565 nan 8.310 nan 0.000 0.469 155 T N 3.039 117.513 114.554 -0.133 0.000 2.708 155 T HA 0.127 4.477 4.350 -0.001 0.000 0.266 155 T C 1.739 176.339 174.700 -0.167 0.000 1.037 155 T CA 1.521 63.548 62.100 -0.120 0.000 1.146 155 T CB -0.488 68.322 68.868 -0.096 0.000 0.865 155 T HN 0.330 nan 8.240 nan 0.000 0.435 156 L N 0.624 121.688 121.223 -0.265 0.000 2.109 156 L HA 0.000 4.340 4.340 -0.001 0.000 0.207 156 L C 2.710 179.392 176.870 -0.312 0.000 1.086 156 L CA 0.820 55.363 54.840 -0.496 0.000 0.760 156 L CB -0.509 41.029 42.059 -0.869 0.000 0.910 156 L HN 0.184 nan 8.230 nan 0.000 0.437 157 S N -0.847 114.793 115.700 -0.099 0.000 2.507 157 S HA -0.129 4.340 4.470 -0.001 0.000 0.235 157 S C 2.108 176.729 174.600 0.034 0.000 0.988 157 S CA 1.251 59.494 58.200 0.071 0.000 0.944 157 S CB -0.076 63.154 63.200 0.050 0.000 0.762 157 S HN 0.413 nan 8.310 nan 0.000 0.526 158 S N 0.587 116.271 115.700 -0.026 0.000 2.478 158 S HA 0.215 4.685 4.470 -0.001 0.000 0.222 158 S C 0.701 175.293 174.600 -0.015 0.000 1.008 158 S CA -0.075 58.112 58.200 -0.021 0.000 0.928 158 S CB -0.272 62.903 63.200 -0.041 0.000 0.781 158 S HN 0.377 nan 8.310 nan 0.000 0.518 159 M N 2.299 121.884 119.600 -0.024 0.000 2.250 159 M HA 0.113 4.592 4.480 -0.001 0.000 0.337 159 M C 0.219 176.533 176.300 0.023 0.000 1.161 159 M CA 0.813 56.101 55.300 -0.020 0.000 1.088 159 M CB 0.345 32.920 32.600 -0.041 0.000 1.639 159 M HN 0.319 nan 8.290 nan 0.000 0.447 160 E N 1.102 121.301 120.200 -0.003 0.000 2.316 160 E HA 0.361 4.711 4.350 -0.001 0.000 0.258 160 E C -0.531 176.070 176.600 0.003 0.000 0.952 160 E CA -0.976 55.428 56.400 0.008 0.000 0.818 160 E CB 1.074 30.771 29.700 -0.004 0.000 1.260 160 E HN 0.664 nan 8.360 nan 0.000 0.416 161 D N 0.794 121.200 120.400 0.009 0.000 3.685 161 D HA -0.320 4.320 4.640 -0.001 0.000 0.152 161 D C 1.036 177.345 176.300 0.014 0.000 0.966 161 D CA 1.662 55.666 54.000 0.006 0.000 1.085 161 D CB -0.586 40.208 40.800 -0.011 0.000 0.521 161 D HN 0.721 nan 8.370 nan 0.000 0.543 162 E N 0.407 120.606 120.200 -0.002 0.000 2.153 162 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 162 E C 2.039 178.649 176.600 0.017 0.000 0.988 162 E CA 0.826 57.229 56.400 0.006 0.000 0.811 162 E CB -0.194 29.497 29.700 -0.015 0.000 0.746 162 E HN 0.373 nan 8.360 nan 0.000 0.466 163 L N 0.754 121.966 121.223 -0.018 0.000 2.591 163 L HA 0.097 4.437 4.340 -0.001 0.000 0.228 163 L C 1.119 178.088 176.870 0.165 0.000 1.133 163 L CA -0.054 54.775 54.840 -0.019 0.000 0.880 163 L CB -0.063 41.875 42.059 -0.202 0.000 1.033 163 L HN -0.048 nan 8.230 nan 0.000 0.450 164 K N 1.154 121.631 120.400 0.129 0.000 2.401 164 K HA 0.343 4.663 4.320 -0.001 0.000 0.278 164 K C 0.143 176.848 176.600 0.176 0.000 1.018 164 K CA 0.452 56.839 56.287 0.167 0.000 0.981 164 K CB 0.678 33.233 32.500 0.090 0.000 0.933 164 K HN 0.116 nan 8.250 nan 0.000 0.477 165 G N 1.498 110.418 108.800 0.200 0.000 2.650 165 G HA2 0.308 4.268 3.960 -0.001 0.000 0.310 165 G HA3 0.308 4.268 3.960 -0.001 0.000 0.310 165 G C -1.472 173.312 174.900 -0.193 0.000 1.270 165 G CA -0.578 44.437 45.100 -0.142 0.000 0.810 165 G HN 0.486 nan 8.290 nan 0.000 0.493 166 T N 0.046 114.266 114.554 -0.558 0.000 2.841 166 T HA 0.514 4.864 4.350 -0.001 0.000 0.283 166 T C -1.629 172.782 174.700 -0.481 0.000 1.000 166 T CA -0.142 61.689 62.100 -0.447 0.000 0.977 166 T CB 1.648 70.166 68.868 -0.583 0.000 0.979 166 T HN 0.474 nan 8.240 nan 0.000 0.446 167 Y N 2.862 123.011 120.300 -0.252 0.000 2.326 167 Y HA 0.518 5.068 4.550 -0.001 0.000 0.337 167 Y C -1.465 174.251 175.900 -0.307 0.000 1.023 167 Y CA -1.201 56.878 58.100 -0.034 0.000 1.143 167 Y CB 0.580 39.141 38.460 0.169 0.000 1.183 167 Y HN 0.600 nan 8.280 nan 0.000 0.485 168 Y N 7.582 127.536 120.300 -0.577 0.000 2.388 168 Y HA 0.412 4.962 4.550 -0.001 0.000 0.328 168 Y C -2.361 173.126 175.900 -0.689 0.000 0.963 168 Y CA -3.053 54.774 58.100 -0.454 0.000 1.240 168 Y CB 0.821 39.132 38.460 -0.248 0.000 1.118 168 Y HN 0.557 nan 8.280 nan 0.000 0.484 169 P HA 0.068 nan 4.420 nan 0.000 0.275 169 P C 0.387 177.576 177.300 -0.185 0.000 1.227 169 P CA -0.342 62.618 63.100 -0.235 0.000 0.781 169 P CB 1.263 32.965 31.700 0.004 0.000 0.906 170 L N 1.413 122.493 121.223 -0.238 0.000 2.141 170 L HA -0.028 4.312 4.340 -0.001 0.000 0.209 170 L C 0.915 177.681 176.870 -0.174 0.000 1.094 170 L CA 1.740 56.423 54.840 -0.262 0.000 0.763 170 L CB -1.278 40.528 42.059 -0.423 0.000 0.908 170 L HN 0.342 nan 8.230 nan 0.000 0.437 171 T N 0.485 114.951 114.554 -0.147 0.000 2.765 171 T HA 0.359 4.709 4.350 -0.001 0.000 0.284 171 T C 1.133 175.802 174.700 -0.052 0.000 0.946 171 T CA 0.699 62.746 62.100 -0.089 0.000 1.185 171 T CB -0.040 68.789 68.868 -0.065 0.000 0.887 171 T HN 0.569 nan 8.240 nan 0.000 0.532 172 G N 3.891 112.666 108.800 -0.040 0.000 2.143 172 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.249 172 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.249 172 G C 0.159 175.045 174.900 -0.024 0.000 0.981 172 G CA 0.101 45.187 45.100 -0.023 0.000 0.665 172 G HN 0.750 nan 8.290 nan 0.000 0.528 173 M N 2.496 122.071 119.600 -0.040 0.000 2.238 173 M HA 0.445 4.925 4.480 -0.001 0.000 0.350 173 M C 1.261 177.542 176.300 -0.031 0.000 1.321 173 M CA 0.418 55.695 55.300 -0.038 0.000 1.097 173 M CB 0.428 32.983 32.600 -0.074 0.000 1.713 173 M HN 0.729 nan 8.290 nan 0.000 0.455 174 S N 4.475 120.164 115.700 -0.019 0.000 2.593 174 S HA 0.186 4.656 4.470 -0.001 0.000 0.269 174 S C 0.681 175.260 174.600 -0.034 0.000 1.334 174 S CA -0.477 57.712 58.200 -0.020 0.000 1.015 174 S CB 1.105 64.301 63.200 -0.008 0.000 0.912 174 S HN 0.888 nan 8.310 nan 0.000 0.541 175 K N 1.180 121.560 120.400 -0.032 0.000 2.103 175 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 175 K C 2.408 178.979 176.600 -0.047 0.000 1.048 175 K CA 1.411 57.674 56.287 -0.040 0.000 0.930 175 K CB -0.674 31.806 32.500 -0.033 0.000 0.716 175 K HN 0.753 nan 8.250 nan 0.000 0.444 176 A N 0.787 123.584 122.820 -0.038 0.000 1.933 176 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 176 A C 2.192 179.741 177.584 -0.058 0.000 1.175 176 A CA 1.901 53.913 52.037 -0.042 0.000 0.628 176 A CB -0.802 18.182 19.000 -0.026 0.000 0.814 176 A HN 0.230 nan 8.150 nan 0.000 0.444 177 T N -0.009 114.512 114.554 -0.055 0.000 2.821 177 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 177 T C 2.054 176.672 174.700 -0.137 0.000 1.046 177 T CA 1.623 63.670 62.100 -0.088 0.000 1.139 177 T CB -0.216 68.626 68.868 -0.043 0.000 0.871 177 T HN 0.627 nan 8.240 nan 0.000 0.454 178 Q N 0.589 120.322 119.800 -0.111 0.000 2.050 178 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 178 Q C 2.501 178.429 176.000 -0.121 0.000 0.980 178 Q CA 1.421 57.152 55.803 -0.120 0.000 0.840 178 Q CB -0.211 28.470 28.738 -0.095 0.000 0.898 178 Q HN 0.323 nan 8.270 nan 0.000 0.424 179 Q N 0.855 120.593 119.800 -0.104 0.000 2.124 179 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 179 Q C 1.917 177.836 176.000 -0.135 0.000 0.977 179 Q CA 1.816 57.555 55.803 -0.107 0.000 0.850 179 Q CB -0.128 28.560 28.738 -0.084 0.000 0.901 179 Q HN 0.242 nan 8.270 nan 0.000 0.429 180 Q N -0.216 119.502 119.800 -0.137 0.000 2.050 180 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 180 Q C 1.882 177.753 176.000 -0.215 0.000 0.980 180 Q CA 1.733 57.440 55.803 -0.160 0.000 0.840 180 Q CB -0.375 28.282 28.738 -0.135 0.000 0.898 180 Q HN 0.551 nan 8.270 nan 0.000 0.424 181 L N -0.328 120.771 121.223 -0.207 0.000 2.141 181 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 181 L C 2.350 179.111 176.870 -0.182 0.000 1.094 181 L CA 0.797 55.528 54.840 -0.181 0.000 0.763 181 L CB -0.402 41.577 42.059 -0.132 0.000 0.908 181 L HN 0.278 nan 8.230 nan 0.000 0.437 182 I N -0.149 120.313 120.570 -0.179 0.000 2.179 182 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 182 I C 2.105 178.002 176.117 -0.367 0.000 1.088 182 I CA 1.207 62.388 61.300 -0.198 0.000 1.357 182 I CB -0.401 37.511 38.000 -0.148 0.000 1.051 182 I HN 0.254 nan 8.210 nan 0.000 0.409 183 D N 0.910 121.110 120.400 -0.335 0.000 2.158 183 D HA -0.200 4.439 4.640 -0.001 0.000 0.197 183 D C 1.648 177.620 176.300 -0.546 0.000 0.995 183 D CA 1.327 55.092 54.000 -0.392 0.000 0.846 183 D CB -0.384 40.266 40.800 -0.250 0.000 0.941 183 D HN 0.328 nan 8.370 nan 0.000 0.456 184 D N -0.348 119.728 120.400 -0.541 0.000 2.347 184 D HA -0.074 4.566 4.640 -0.001 0.000 0.215 184 D C 0.191 176.153 176.300 -0.564 0.000 0.976 184 D CA 0.394 53.946 54.000 -0.747 0.000 0.884 184 D CB 0.020 40.042 40.800 -1.297 0.000 0.915 184 D HN 0.425 nan 8.370 nan 0.000 0.526 185 H N -1.535 117.395 119.070 -0.234 0.000 2.862 185 H HA -0.184 4.372 4.556 -0.001 0.000 0.290 185 H C 0.482 176.010 175.328 0.333 0.000 1.211 185 H CA 0.483 56.545 56.048 0.024 0.000 1.140 185 H CB -2.118 27.658 29.762 0.023 0.000 1.341 185 H HN 0.399 nan 8.280 nan 0.000 0.392 186 F N -0.412 119.646 119.950 0.180 0.000 2.704 186 F HA 0.120 4.646 4.527 -0.001 0.000 0.304 186 F C 1.334 177.372 175.800 0.396 0.000 1.094 186 F CA -0.597 57.589 58.000 0.310 0.000 1.275 186 F CB 0.684 39.770 39.000 0.143 0.000 1.073 186 F HN -0.031 nan 8.300 nan 0.000 0.586 187 L N 1.629 123.054 121.223 0.336 0.000 2.395 187 L HA 0.306 4.646 4.340 -0.001 0.000 0.269 187 L C -0.352 176.489 176.870 -0.048 0.000 1.133 187 L CA -0.483 54.378 54.840 0.035 0.000 0.812 187 L CB 0.412 42.433 42.059 -0.063 0.000 1.125 187 L HN 0.048 nan 8.230 nan 0.000 0.452 188 F N 2.402 122.066 119.950 -0.476 0.000 2.611 188 F HA 0.865 5.392 4.527 -0.001 0.000 0.324 188 F C -0.519 175.181 175.800 -0.167 0.000 1.061 188 F CA -0.948 56.744 58.000 -0.513 0.000 0.954 188 F CB 1.211 39.513 39.000 -1.162 0.000 1.301 188 F HN 0.565 nan 8.300 nan 0.000 0.482 189 K N -0.783 119.688 120.400 0.118 0.000 2.175 189 K HA 0.460 4.779 4.320 -0.001 0.000 0.257 189 K C -1.279 175.239 176.600 -0.136 0.000 1.026 189 K CA -1.079 55.263 56.287 0.093 0.000 0.866 189 K CB 1.013 33.468 32.500 -0.074 0.000 1.474 189 K HN 0.684 nan 8.250 nan 0.000 0.442 190 E N 0.445 120.173 120.200 -0.787 0.000 2.415 190 E HA 0.094 4.444 4.350 -0.001 0.000 0.262 190 E C 0.331 176.661 176.600 -0.450 0.000 1.038 190 E CA 0.107 55.822 56.400 -1.141 0.000 0.921 190 E CB 0.455 29.471 29.700 -1.140 0.000 0.950 190 E HN 0.593 nan 8.360 nan 0.000 0.438 191 G N 1.857 110.464 108.800 -0.321 0.000 2.616 191 G HA2 0.094 4.054 3.960 -0.001 0.000 0.268 191 G HA3 0.094 4.054 3.960 -0.001 0.000 0.268 191 G C -0.112 174.742 174.900 -0.077 0.000 1.213 191 G CA -0.507 44.533 45.100 -0.100 0.000 0.926 191 G HN 0.611 nan 8.290 nan 0.000 0.523 192 D N -1.913 118.501 120.400 0.023 0.000 2.398 192 D HA 0.029 4.669 4.640 -0.001 0.000 0.264 192 D C 1.864 178.161 176.300 -0.004 0.000 1.263 192 D CA -0.423 53.594 54.000 0.029 0.000 1.037 192 D CB 0.247 41.126 40.800 0.132 0.000 1.101 192 D HN 0.519 nan 8.370 nan 0.000 0.551 193 R N -0.940 119.501 120.500 -0.099 0.000 2.127 193 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 193 R C 2.104 178.296 176.300 -0.180 0.000 1.134 193 R CA 1.225 57.200 56.100 -0.209 0.000 0.975 193 R CB -1.008 29.079 30.300 -0.356 0.000 0.865 193 R HN 0.337 nan 8.270 nan 0.000 0.447 194 F N 1.643 121.624 119.950 0.052 0.000 2.134 194 F HA -0.051 4.475 4.527 -0.001 0.000 0.299 194 F C 2.259 178.122 175.800 0.105 0.000 1.097 194 F CA 1.124 59.192 58.000 0.113 0.000 1.264 194 F CB -0.331 38.764 39.000 0.158 0.000 1.001 194 F HN -0.102 nan 8.300 nan 0.000 0.479 195 L N -0.905 120.447 121.223 0.215 0.000 2.095 195 L HA -0.129 4.211 4.340 -0.001 0.000 0.204 195 L C 2.613 179.496 176.870 0.021 0.000 1.080 195 L CA 0.643 55.525 54.840 0.070 0.000 0.759 195 L CB -0.696 41.403 42.059 0.068 0.000 0.914 195 L HN 0.071 nan 8.230 nan 0.000 0.439 196 Q N 0.122 119.918 119.800 -0.007 0.000 2.014 196 Q HA -0.224 4.115 4.340 -0.001 0.000 0.207 196 Q C 2.294 178.286 176.000 -0.014 0.000 0.993 196 Q CA 2.444 58.222 55.803 -0.041 0.000 0.850 196 Q CB -0.925 27.767 28.738 -0.076 0.000 0.916 196 Q HN 0.611 nan 8.270 nan 0.000 0.417 197 T N -1.645 112.909 114.554 -0.001 0.000 3.051 197 T HA 0.132 4.482 4.350 -0.001 0.000 0.269 197 T C 1.538 176.279 174.700 0.068 0.000 1.127 197 T CA 0.894 63.006 62.100 0.019 0.000 1.107 197 T CB -0.069 68.801 68.868 0.004 0.000 0.898 197 T HN 0.256 nan 8.240 nan 0.000 0.517 198 A N 1.322 124.196 122.820 0.090 0.000 2.278 198 A HA 0.300 4.619 4.320 -0.001 0.000 0.212 198 A C 1.042 178.694 177.584 0.114 0.000 1.213 198 A CA -0.146 51.969 52.037 0.130 0.000 0.840 198 A CB -0.568 18.476 19.000 0.072 0.000 0.866 198 A HN 0.441 nan 8.150 nan 0.000 0.489 199 N N -2.153 116.586 118.700 0.064 0.000 2.714 199 N HA -0.230 4.510 4.740 -0.001 0.000 0.250 199 N C 0.713 176.253 175.510 0.051 0.000 1.117 199 N CA 1.022 54.100 53.050 0.047 0.000 0.719 199 N CB -1.425 37.106 38.487 0.074 0.000 1.081 199 N HN 0.675 nan 8.380 nan 0.000 0.557 200 A N -1.605 121.227 122.820 0.021 0.000 2.238 200 A HA 0.236 4.556 4.320 -0.001 0.000 0.210 200 A C 1.375 178.973 177.584 0.022 0.000 1.179 200 A CA 0.778 52.784 52.037 -0.053 0.000 0.827 200 A CB 0.274 19.171 19.000 -0.172 0.000 0.856 200 A HN 0.470 nan 8.150 nan 0.000 0.488 201 C N 0.515 119.836 119.300 0.036 0.000 2.859 201 C HA 0.365 4.824 4.460 -0.001 0.000 0.256 201 C C 0.777 175.810 174.990 0.072 0.000 1.660 201 C CA -0.986 58.098 59.018 0.109 0.000 1.755 201 C CB -1.451 26.239 27.740 -0.083 0.000 3.127 201 C HN 0.422 nan 8.230 nan 0.000 0.494 202 R N 0.032 120.505 120.500 -0.046 0.000 2.582 202 R HA 0.311 4.650 4.340 -0.001 0.000 0.271 202 R C 0.131 176.253 176.300 -0.298 0.000 1.078 202 R CA -0.170 55.706 56.100 -0.373 0.000 1.127 202 R CB 0.189 30.007 30.300 -0.804 0.000 1.038 202 R HN 0.587 nan 8.270 nan 0.000 0.500 203 Y N -2.128 118.230 120.300 0.097 0.000 4.177 203 Y HA -0.279 4.271 4.550 -0.001 0.000 0.227 203 Y C 0.016 175.902 175.900 -0.024 0.000 1.154 203 Y CA 0.043 58.168 58.100 0.042 0.000 1.887 203 Y CB -1.574 36.923 38.460 0.063 0.000 1.594 203 Y HN 0.615 nan 8.280 nan 0.000 0.668 204 W N 4.995 126.241 121.300 -0.091 0.000 2.223 204 W HA 0.156 4.815 4.660 -0.000 0.000 0.334 204 W C -1.685 174.792 176.519 -0.069 0.000 1.334 204 W CA -0.876 56.399 57.345 -0.117 0.000 1.246 204 W CB 1.147 30.540 29.460 -0.112 0.000 1.184 204 W HN 0.007 nan 8.180 nan 0.000 0.563 205 P HA 0.057 nan 4.420 nan 0.000 0.262 205 P C -0.022 176.919 177.300 -0.597 0.000 1.651 205 P CA -0.091 62.454 63.100 -0.925 0.000 1.119 205 P CB 0.053 31.323 31.700 -0.717 0.000 1.552 206 T N 0.874 115.226 114.554 -0.337 0.000 2.866 206 T HA 0.268 4.617 4.350 -0.001 0.000 0.293 206 T C 1.530 176.057 174.700 -0.288 0.000 1.005 206 T CA 1.666 63.640 62.100 -0.211 0.000 1.162 206 T CB -0.132 68.700 68.868 -0.061 0.000 0.968 206 T HN 0.435 nan 8.240 nan 0.000 0.530 207 G N 3.040 111.771 108.800 -0.115 0.000 2.205 207 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.261 207 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.261 207 G C 0.212 175.090 174.900 -0.037 0.000 0.980 207 G CA -0.108 44.992 45.100 -0.000 0.000 0.632 207 G HN 0.662 nan 8.290 nan 0.000 0.533 208 R N 0.640 121.002 120.500 -0.230 0.000 2.349 208 R HA 0.667 5.007 4.340 -0.001 0.000 0.299 208 R C 0.690 176.949 176.300 -0.069 0.000 1.027 208 R CA 0.802 56.791 56.100 -0.185 0.000 0.958 208 R CB 1.536 31.461 30.300 -0.625 0.000 1.047 208 R HN 0.813 nan 8.270 nan 0.000 0.468 209 G N 1.250 110.135 108.800 0.141 0.000 2.623 209 G HA2 0.596 4.556 3.960 -0.001 0.000 0.290 209 G HA3 0.596 4.556 3.960 -0.001 0.000 0.290 209 G C -1.454 173.532 174.900 0.144 0.000 1.437 209 G CA -0.664 44.427 45.100 -0.015 0.000 0.798 209 G HN 0.401 nan 8.290 nan 0.000 0.488 210 I N 0.416 120.941 120.570 -0.075 0.000 2.466 210 I HA 0.482 4.652 4.170 -0.001 0.000 0.289 210 I C -1.348 174.933 176.117 0.275 0.000 1.026 210 I CA -0.667 60.770 61.300 0.229 0.000 1.078 210 I CB 2.294 40.399 38.000 0.174 0.000 1.249 210 I HN 0.460 nan 8.210 nan 0.000 0.429 211 F N 6.760 126.872 119.950 0.270 0.000 2.520 211 F HA 0.658 5.185 4.527 -0.001 0.000 0.322 211 F C -0.601 175.297 175.800 0.163 0.000 1.103 211 F CA -0.191 57.958 58.000 0.249 0.000 0.926 211 F CB 1.097 40.291 39.000 0.324 0.000 1.154 211 F HN 0.606 nan 8.300 nan 0.000 0.453 212 H N 2.382 121.098 119.070 -0.590 0.000 2.930 212 H HA 0.441 4.997 4.556 -0.001 0.000 0.371 212 H C -1.322 173.701 175.328 -0.508 0.000 1.169 212 H CA -1.329 54.468 56.048 -0.418 0.000 1.157 212 H CB 0.660 30.288 29.762 -0.224 0.000 1.789 212 H HN 0.579 nan 8.280 nan 0.000 0.547 213 N N 1.294 120.048 118.700 0.090 0.000 2.399 213 N HA -0.015 4.725 4.740 -0.001 0.000 0.250 213 N C -0.068 175.577 175.510 0.226 0.000 1.272 213 N CA -0.121 53.011 53.050 0.138 0.000 0.928 213 N CB 0.457 39.120 38.487 0.294 0.000 1.158 213 N HN 0.737 nan 8.380 nan 0.000 0.463 214 D N 0.197 120.683 120.400 0.143 0.000 2.149 214 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 214 D C 1.488 177.898 176.300 0.183 0.000 0.990 214 D CA 1.862 55.960 54.000 0.163 0.000 0.839 214 D CB -0.528 40.330 40.800 0.098 0.000 0.948 214 D HN 0.756 nan 8.370 nan 0.000 0.460 215 A N 0.376 123.293 122.820 0.161 0.000 2.168 215 A HA -0.093 4.226 4.320 -0.001 0.000 0.215 215 A C 0.874 178.552 177.584 0.156 0.000 1.152 215 A CA 0.533 52.651 52.037 0.135 0.000 0.716 215 A CB -0.344 18.723 19.000 0.112 0.000 0.794 215 A HN 0.236 nan 8.150 nan 0.000 0.465 216 K N -1.241 119.290 120.400 0.219 0.000 3.069 216 K HA -0.161 4.159 4.320 -0.001 0.000 0.267 216 K C 0.500 177.223 176.600 0.204 0.000 1.082 216 K CA 1.037 57.463 56.287 0.232 0.000 0.782 216 K CB -2.483 30.130 32.500 0.188 0.000 1.230 216 K HN 0.782 nan 8.250 nan 0.000 0.488 217 T N -2.345 112.321 114.554 0.188 0.000 3.085 217 T HA 0.343 4.692 4.350 -0.001 0.000 0.264 217 T C -0.187 174.648 174.700 0.225 0.000 1.019 217 T CA -0.401 61.799 62.100 0.165 0.000 0.910 217 T CB 0.002 68.952 68.868 0.137 0.000 1.059 217 T HN 0.250 nan 8.240 nan 0.000 0.542 218 F N 1.122 121.093 119.950 0.035 0.000 2.588 218 F HA 0.710 5.237 4.527 -0.001 0.000 0.314 218 F C -2.342 173.460 175.800 0.004 0.000 1.134 218 F CA -1.936 56.084 58.000 0.033 0.000 0.961 218 F CB 1.942 41.004 39.000 0.103 0.000 1.239 218 F HN 0.064 nan 8.300 nan 0.000 0.448 219 L N 6.885 127.632 121.223 -0.793 0.000 2.464 219 L HA 0.845 5.185 4.340 -0.001 0.000 0.266 219 L C -1.927 174.544 176.870 -0.664 0.000 0.965 219 L CA -0.575 53.870 54.840 -0.657 0.000 0.833 219 L CB 2.162 43.800 42.059 -0.703 0.000 1.296 219 L HN 0.416 nan 8.230 nan 0.000 0.405 220 V N 3.725 123.477 119.914 -0.271 0.000 2.531 220 V HA 0.487 4.607 4.120 -0.001 0.000 0.301 220 V C -1.157 175.120 176.094 0.305 0.000 1.034 220 V CA -0.471 61.787 62.300 -0.070 0.000 0.865 220 V CB 1.746 33.577 31.823 0.014 0.000 0.995 220 V HN 0.679 nan 8.190 nan 0.000 0.424 221 W N 3.579 124.879 121.300 0.001 0.000 2.361 221 W HA 0.654 5.314 4.660 -0.001 0.000 0.309 221 W C -0.379 176.157 176.519 0.028 0.000 1.122 221 W CA -1.167 56.206 57.345 0.047 0.000 1.208 221 W CB 1.554 30.902 29.460 -0.188 0.000 1.246 221 W HN 0.275 nan 8.180 nan 0.000 0.490 222 V N 5.377 125.501 119.914 0.350 0.000 2.370 222 V HA 0.191 4.310 4.120 -0.001 0.000 0.283 222 V C 0.320 176.509 176.094 0.159 0.000 1.023 222 V CA -1.039 61.407 62.300 0.243 0.000 0.857 222 V CB 0.925 32.935 31.823 0.312 0.000 0.985 222 V HN 0.659 nan 8.190 nan 0.000 0.443 223 N N 2.753 121.519 118.700 0.109 0.000 2.735 223 N HA -0.179 4.560 4.740 -0.001 0.000 0.248 223 N C 1.023 176.522 175.510 -0.018 0.000 1.083 223 N CA 1.321 54.437 53.050 0.111 0.000 0.703 223 N CB -0.269 38.349 38.487 0.219 0.000 1.005 223 N HN 0.933 nan 8.380 nan 0.000 0.550 224 E N 0.891 120.968 120.200 -0.205 0.000 2.110 224 E HA -0.033 4.317 4.350 -0.001 0.000 0.220 224 E C 1.346 177.890 176.600 -0.092 0.000 0.893 224 E CA 0.549 56.739 56.400 -0.349 0.000 1.027 224 E CB 0.099 29.351 29.700 -0.747 0.000 1.017 224 E HN 0.480 nan 8.360 nan 0.000 0.522 225 E N -0.194 119.980 120.200 -0.043 0.000 2.086 225 E HA -0.049 4.300 4.350 -0.001 0.000 0.190 225 E C -0.012 176.554 176.600 -0.056 0.000 0.975 225 E CA 0.492 56.903 56.400 0.019 0.000 0.813 225 E CB 0.346 30.149 29.700 0.172 0.000 0.768 225 E HN 0.181 nan 8.360 nan 0.000 0.457 226 D N -2.002 118.368 120.400 -0.051 0.000 2.467 226 D HA 0.160 4.800 4.640 -0.001 0.000 0.245 226 D C 0.627 176.892 176.300 -0.058 0.000 1.038 226 D CA -0.467 53.445 54.000 -0.148 0.000 1.038 226 D CB 0.828 41.536 40.800 -0.154 0.000 1.278 226 D HN 0.179 nan 8.370 nan 0.000 0.564 227 H N -0.467 118.548 119.070 -0.092 0.000 2.319 227 H HA -0.037 4.519 4.556 -0.001 0.000 0.297 227 H C 0.208 175.528 175.328 -0.013 0.000 1.097 227 H CA 0.844 56.870 56.048 -0.037 0.000 1.285 227 H CB 0.258 30.011 29.762 -0.014 0.000 1.368 227 H HN -0.013 nan 8.280 nan 0.000 0.495 228 L N 0.350 121.623 121.223 0.082 0.000 2.410 228 L HA 0.411 4.751 4.340 -0.001 0.000 0.270 228 L C -0.342 176.511 176.870 -0.027 0.000 0.983 228 L CA -0.630 54.233 54.840 0.038 0.000 0.822 228 L CB 2.694 44.770 42.059 0.028 0.000 1.285 228 L HN 0.052 nan 8.230 nan 0.000 0.409 229 R N 4.004 124.499 120.500 -0.009 0.000 2.360 229 R HA 0.687 5.027 4.340 -0.001 0.000 0.318 229 R C -1.395 174.822 176.300 -0.139 0.000 0.950 229 R CA -0.420 55.631 56.100 -0.081 0.000 0.837 229 R CB 1.020 31.272 30.300 -0.081 0.000 1.165 229 R HN 0.615 nan 8.270 nan 0.000 0.458 230 I N 6.594 127.078 120.570 -0.143 0.000 2.389 230 I HA 0.399 4.568 4.170 -0.001 0.000 0.288 230 I C -0.472 175.552 176.117 -0.154 0.000 0.999 230 I CA -0.757 60.457 61.300 -0.143 0.000 1.129 230 I CB 1.804 39.796 38.000 -0.013 0.000 1.288 230 I HN 0.503 nan 8.210 nan 0.000 0.444 231 I N 4.613 125.025 120.570 -0.262 0.000 2.533 231 I HA 0.344 4.513 4.170 -0.001 0.000 0.290 231 I C -0.303 175.773 176.117 -0.069 0.000 1.056 231 I CA -0.414 60.772 61.300 -0.189 0.000 1.057 231 I CB 2.273 40.089 38.000 -0.306 0.000 1.240 231 I HN 0.465 nan 8.210 nan 0.000 0.423 232 S N 7.893 123.623 115.700 0.051 0.000 2.482 232 S HA 0.912 5.382 4.470 -0.001 0.000 0.303 232 S C -0.617 174.024 174.600 0.068 0.000 1.091 232 S CA -0.602 57.676 58.200 0.131 0.000 1.057 232 S CB 1.014 64.299 63.200 0.142 0.000 1.031 232 S HN 0.600 nan 8.310 nan 0.000 0.485 233 M N 3.038 122.683 119.600 0.076 0.000 2.603 233 M HA 0.573 5.053 4.480 -0.001 0.000 0.275 233 M C -1.861 174.483 176.300 0.073 0.000 1.226 233 M CA -0.642 54.694 55.300 0.059 0.000 0.870 233 M CB 0.799 33.420 32.600 0.035 0.000 1.716 233 M HN 0.822 nan 8.290 nan 0.000 0.482 234 Q N 0.093 119.930 119.800 0.062 0.000 2.776 234 Q HA 0.591 4.931 4.340 -0.001 0.000 0.289 234 Q C -1.792 174.238 176.000 0.050 0.000 0.912 234 Q CA -1.112 54.727 55.803 0.061 0.000 0.789 234 Q CB 1.943 30.718 28.738 0.061 0.000 1.498 234 Q HN 0.780 nan 8.270 nan 0.000 0.408 235 K N 0.316 120.742 120.400 0.044 0.000 2.219 235 K HA 0.593 4.913 4.320 -0.001 0.000 0.258 235 K C 0.350 176.976 176.600 0.043 0.000 1.008 235 K CA 0.865 57.175 56.287 0.040 0.000 0.928 235 K CB 0.740 33.259 32.500 0.031 0.000 0.983 235 K HN 0.937 nan 8.250 nan 0.000 0.484 236 G N -0.007 108.821 108.800 0.047 0.000 2.728 236 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.294 236 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.294 236 G C 0.211 175.143 174.900 0.053 0.000 1.342 236 G CA -0.481 44.647 45.100 0.048 0.000 0.866 236 G HN 0.742 nan 8.290 nan 0.000 0.534 237 G N -0.925 107.906 108.800 0.051 0.000 3.805 237 G HA2 0.431 4.390 3.960 -0.001 0.000 0.290 237 G HA3 0.431 4.390 3.960 -0.001 0.000 0.290 237 G C 0.107 175.030 174.900 0.039 0.000 1.077 237 G CA 0.888 46.017 45.100 0.048 0.000 0.852 237 G HN 0.710 nan 8.290 nan 0.000 0.531 238 D N 1.287 121.712 120.400 0.041 0.000 2.545 238 D HA 0.061 4.701 4.640 -0.001 0.000 0.227 238 D C 1.674 178.003 176.300 0.047 0.000 1.150 238 D CA -0.513 53.511 54.000 0.041 0.000 1.046 238 D CB 0.518 41.343 40.800 0.041 0.000 1.098 238 D HN 0.083 nan 8.370 nan 0.000 0.502 239 L N 3.712 124.957 121.223 0.038 0.000 2.083 239 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 239 L C 2.135 179.051 176.870 0.076 0.000 1.083 239 L CA 1.719 56.584 54.840 0.043 0.000 0.752 239 L CB -0.393 41.666 42.059 0.000 0.000 0.899 239 L HN 0.251 nan 8.230 nan 0.000 0.433 240 K N -1.413 119.025 120.400 0.064 0.000 2.026 240 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 240 K C 1.865 178.535 176.600 0.116 0.000 1.048 240 K CA 1.984 58.330 56.287 0.099 0.000 0.929 240 K CB -0.252 32.291 32.500 0.071 0.000 0.713 240 K HN 0.359 nan 8.250 nan 0.000 0.439 241 T N 0.797 115.397 114.554 0.077 0.000 2.777 241 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 241 T C 1.852 176.588 174.700 0.059 0.000 1.040 241 T CA 1.324 63.458 62.100 0.057 0.000 1.141 241 T CB -0.061 68.833 68.868 0.043 0.000 0.868 241 T HN 0.026 nan 8.240 nan 0.000 0.444 242 V N 0.382 120.344 119.914 0.080 0.000 2.343 242 V HA -0.157 3.962 4.120 -0.001 0.000 0.247 242 V C 1.997 178.151 176.094 0.100 0.000 1.051 242 V CA 1.560 63.911 62.300 0.085 0.000 1.036 242 V CB -0.667 31.211 31.823 0.091 0.000 0.654 242 V HN 0.499 nan 8.190 nan 0.000 0.451 243 Y N 1.108 121.405 120.300 -0.005 0.000 2.184 243 Y HA -0.181 4.369 4.550 -0.001 0.000 0.290 243 Y C 2.633 178.484 175.900 -0.082 0.000 1.129 243 Y CA 2.136 60.223 58.100 -0.022 0.000 1.144 243 Y CB -0.220 38.249 38.460 0.014 0.000 0.995 243 Y HN 0.125 nan 8.280 nan 0.000 0.513 244 K N 0.351 120.732 120.400 -0.030 0.000 2.063 244 K HA -0.267 4.053 4.320 -0.001 0.000 0.208 244 K C 2.481 178.943 176.600 -0.230 0.000 1.048 244 K CA 1.667 57.861 56.287 -0.155 0.000 0.928 244 K CB -0.283 32.196 32.500 -0.035 0.000 0.713 244 K HN 0.292 nan 8.250 nan 0.000 0.442 245 R N 0.636 121.049 120.500 -0.144 0.000 2.083 245 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 245 R C 2.425 178.584 176.300 -0.235 0.000 1.137 245 R CA 1.581 57.586 56.100 -0.159 0.000 0.951 245 R CB -0.410 29.848 30.300 -0.069 0.000 0.851 245 R HN 0.250 nan 8.270 nan 0.000 0.434 246 L N 0.766 121.863 121.223 -0.209 0.000 2.012 246 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 246 L C 2.193 178.789 176.870 -0.457 0.000 1.073 246 L CA 1.607 56.313 54.840 -0.223 0.000 0.748 246 L CB -0.483 41.471 42.059 -0.174 0.000 0.891 246 L HN 0.040 nan 8.230 nan 0.000 0.431 247 V N -0.602 118.856 119.914 -0.760 0.000 2.287 247 V HA -0.339 3.781 4.120 -0.001 0.000 0.248 247 V C 2.488 178.184 176.094 -0.662 0.000 1.053 247 V CA 2.301 63.910 62.300 -1.152 0.000 1.027 247 V CB -1.153 29.876 31.823 -1.323 0.000 0.646 247 V HN 0.582 nan 8.190 nan 0.000 0.447 248 T N 0.399 114.687 114.554 -0.445 0.000 2.684 248 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 248 T C 2.057 176.602 174.700 -0.258 0.000 1.036 248 T CA 1.785 63.709 62.100 -0.292 0.000 1.148 248 T CB -0.487 68.236 68.868 -0.242 0.000 0.863 248 T HN 0.591 nan 8.240 nan 0.000 0.436 249 A N 0.841 123.473 122.820 -0.313 0.000 1.877 249 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 249 A C 2.612 180.139 177.584 -0.094 0.000 1.186 249 A CA 1.465 53.318 52.037 -0.307 0.000 0.620 249 A CB -0.995 17.680 19.000 -0.543 0.000 0.822 249 A HN 0.357 nan 8.150 nan 0.000 0.443 250 V N 0.539 120.419 119.914 -0.058 0.000 2.307 250 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 250 V C 2.197 178.404 176.094 0.188 0.000 1.045 250 V CA 2.223 64.596 62.300 0.122 0.000 1.024 250 V CB -0.882 31.028 31.823 0.145 0.000 0.651 250 V HN 0.475 nan 8.190 nan 0.000 0.449 251 D N 0.203 120.654 120.400 0.084 0.000 2.133 251 D HA -0.198 4.441 4.640 -0.001 0.000 0.195 251 D C 2.129 178.447 176.300 0.031 0.000 0.997 251 D CA 1.431 55.493 54.000 0.103 0.000 0.840 251 D CB -0.508 40.314 40.800 0.037 0.000 0.947 251 D HN 0.418 nan 8.370 nan 0.000 0.452 252 N N 0.868 119.556 118.700 -0.020 0.000 2.043 252 N HA -0.141 4.599 4.740 -0.001 0.000 0.193 252 N C 2.072 177.566 175.510 -0.026 0.000 1.037 252 N CA 0.866 53.892 53.050 -0.042 0.000 0.851 252 N CB -0.233 38.205 38.487 -0.082 0.000 1.027 252 N HN 0.198 nan 8.380 nan 0.000 0.422 253 I N 1.216 121.799 120.570 0.022 0.000 2.208 253 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 253 I C 2.511 178.603 176.117 -0.041 0.000 1.097 253 I CA 1.166 62.500 61.300 0.057 0.000 1.363 253 I CB -0.362 37.763 38.000 0.209 0.000 1.051 253 I HN 0.310 nan 8.210 nan 0.000 0.413 254 E N 0.783 120.919 120.200 -0.105 0.000 2.204 254 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 254 E C 2.196 178.625 176.600 -0.284 0.000 0.990 254 E CA 1.416 57.506 56.400 -0.517 0.000 0.821 254 E CB 0.068 29.541 29.700 -0.377 0.000 0.750 254 E HN 0.554 nan 8.360 nan 0.000 0.477 255 S N -0.171 115.450 115.700 -0.132 0.000 2.447 255 S HA -0.048 4.421 4.470 -0.001 0.000 0.233 255 S C 1.616 176.161 174.600 -0.090 0.000 1.006 255 S CA 0.550 58.695 58.200 -0.091 0.000 0.957 255 S CB 0.120 63.288 63.200 -0.053 0.000 0.773 255 S HN 0.081 nan 8.310 nan 0.000 0.507 256 K N 0.440 120.781 120.400 -0.099 0.000 2.365 256 K HA 0.428 4.748 4.320 -0.001 0.000 0.195 256 K C 0.029 176.583 176.600 -0.077 0.000 1.079 256 K CA 0.261 56.503 56.287 -0.074 0.000 0.979 256 K CB 0.302 32.768 32.500 -0.057 0.000 0.929 256 K HN 0.398 nan 8.250 nan 0.000 0.523 257 L N 3.046 124.191 121.223 -0.131 0.000 2.415 257 L HA 0.355 4.695 4.340 -0.001 0.000 0.268 257 L C -2.695 174.012 176.870 -0.273 0.000 0.984 257 L CA -2.071 52.709 54.840 -0.100 0.000 0.853 257 L CB 1.971 44.038 42.059 0.014 0.000 1.215 257 L HN -0.261 nan 8.230 nan 0.000 0.419 258 P HA 0.093 nan 4.420 nan 0.000 0.268 258 P C -0.828 176.505 177.300 0.056 0.000 1.204 258 P CA 0.492 63.512 63.100 -0.133 0.000 0.768 258 P CB 0.333 32.031 31.700 -0.005 0.000 0.842 259 F N 0.265 120.328 119.950 0.189 0.000 2.399 259 F HA 0.274 4.801 4.527 -0.001 0.000 0.328 259 F C 1.168 177.144 175.800 0.293 0.000 1.084 259 F CA -0.913 57.240 58.000 0.255 0.000 1.053 259 F CB 1.083 40.263 39.000 0.299 0.000 1.209 259 F HN 0.121 nan 8.300 nan 0.000 0.502 260 S N 1.570 117.590 115.700 0.534 0.000 2.474 260 S HA 0.123 4.593 4.470 -0.001 0.000 0.276 260 S C -0.689 174.159 174.600 0.412 0.000 1.227 260 S CA -0.280 58.166 58.200 0.410 0.000 1.050 260 S CB -0.101 63.344 63.200 0.407 0.000 0.939 260 S HN 0.470 nan 8.310 nan 0.000 0.490 261 H N 2.090 121.253 119.070 0.155 0.000 2.806 261 H HA 0.420 4.976 4.556 -0.001 0.000 0.367 261 H C -1.635 173.659 175.328 -0.058 0.000 1.136 261 H CA -0.603 55.416 56.048 -0.048 0.000 1.178 261 H CB 1.913 31.567 29.762 -0.179 0.000 1.718 261 H HN 0.615 nan 8.280 nan 0.000 0.540 262 D N 1.829 121.821 120.400 -0.680 0.000 2.481 262 D HA 0.147 4.787 4.640 -0.001 0.000 0.244 262 D C 0.288 176.281 176.300 -0.512 0.000 1.057 262 D CA -0.482 53.279 54.000 -0.398 0.000 0.848 262 D CB 1.555 42.227 40.800 -0.214 0.000 1.388 262 D HN 0.415 nan 8.370 nan 0.000 0.475 263 D N 1.556 121.811 120.400 -0.242 0.000 2.218 263 D HA -0.094 4.545 4.640 -0.001 0.000 0.204 263 D C 1.519 177.716 176.300 -0.172 0.000 0.976 263 D CA 0.819 54.729 54.000 -0.150 0.000 0.853 263 D CB 0.204 40.953 40.800 -0.084 0.000 0.939 263 D HN 0.372 nan 8.370 nan 0.000 0.481 264 R N -1.105 119.227 120.500 -0.280 0.000 2.167 264 R HA 0.127 4.466 4.340 -0.001 0.000 0.201 264 R C 1.417 177.537 176.300 -0.301 0.000 1.024 264 R CA 0.211 56.102 56.100 -0.348 0.000 1.053 264 R CB 0.198 30.125 30.300 -0.621 0.000 0.987 264 R HN 0.082 nan 8.270 nan 0.000 0.493 265 F N 0.111 119.969 119.950 -0.153 0.000 2.678 265 F HA 0.333 4.860 4.527 -0.001 0.000 0.305 265 F C 1.372 176.866 175.800 -0.509 0.000 1.090 265 F CA 0.007 57.818 58.000 -0.314 0.000 1.272 265 F CB 1.112 39.863 39.000 -0.415 0.000 1.060 265 F HN 0.285 nan 8.300 nan 0.000 0.576 266 G N 1.243 109.806 108.800 -0.395 0.000 2.527 266 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.268 266 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.268 266 G C -0.330 174.185 174.900 -0.641 0.000 1.175 266 G CA -0.539 44.209 45.100 -0.587 0.000 0.962 266 G HN 0.069 nan 8.290 nan 0.000 0.560 267 F N 1.579 121.447 119.950 -0.137 0.000 2.471 267 F HA 0.512 5.039 4.527 -0.001 0.000 0.365 267 F C 1.306 177.020 175.800 -0.144 0.000 1.095 267 F CA -0.356 57.616 58.000 -0.047 0.000 1.174 267 F CB 0.638 39.634 39.000 -0.006 0.000 1.105 267 F HN 0.302 nan 8.300 nan 0.000 0.535 268 L N 3.903 125.156 121.223 0.049 0.000 2.380 268 L HA 0.407 4.747 4.340 -0.001 0.000 0.273 268 L C 0.411 177.303 176.870 0.037 0.000 1.138 268 L CA -0.264 54.555 54.840 -0.035 0.000 0.832 268 L CB 0.915 43.038 42.059 0.107 0.000 1.124 268 L HN 0.713 nan 8.230 nan 0.000 0.454 269 T N -1.668 112.905 114.554 0.031 0.000 2.865 269 T HA 0.281 4.630 4.350 -0.001 0.000 0.294 269 T C 0.463 175.202 174.700 0.064 0.000 1.119 269 T CA -0.676 61.358 62.100 -0.110 0.000 1.007 269 T CB 1.274 70.116 68.868 -0.042 0.000 1.225 269 T HN 0.365 nan 8.240 nan 0.000 0.515 270 F N 0.690 120.488 119.950 -0.254 0.000 2.134 270 F HA 0.168 4.695 4.527 -0.001 0.000 0.299 270 F C 1.095 177.071 175.800 0.293 0.000 1.097 270 F CA -0.118 57.909 58.000 0.044 0.000 1.264 270 F CB -0.369 38.596 39.000 -0.058 0.000 1.001 270 F HN 0.734 nan 8.300 nan 0.000 0.479 271 C N 2.858 122.175 119.300 0.029 0.000 2.295 271 C HA 0.422 4.882 4.460 -0.001 0.000 0.331 271 C C -1.318 173.691 174.990 0.032 0.000 1.280 271 C CA -1.789 57.194 59.018 -0.059 0.000 1.746 271 C CB 0.664 28.385 27.740 -0.032 0.000 2.328 271 C HN 0.230 nan 8.230 nan 0.000 0.521 272 P HA -0.019 nan 4.420 nan 0.000 0.237 272 P C 1.240 178.570 177.300 0.050 0.000 1.178 272 P CA 1.197 64.391 63.100 0.156 0.000 0.766 272 P CB -0.162 31.667 31.700 0.216 0.000 0.876 273 T N -5.499 108.943 114.554 -0.187 0.000 3.113 273 T HA 0.044 4.394 4.350 -0.001 0.000 0.256 273 T C 1.313 176.017 174.700 0.008 0.000 1.131 273 T CA 0.340 62.210 62.100 -0.383 0.000 1.074 273 T CB -0.668 67.690 68.868 -0.850 0.000 0.944 273 T HN 0.121 nan 8.240 nan 0.000 0.516 274 N N 0.166 118.904 118.700 0.063 0.000 2.219 274 N HA 0.406 5.146 4.740 -0.001 0.000 0.238 274 N C -0.262 175.292 175.510 0.073 0.000 1.061 274 N CA -0.188 52.911 53.050 0.083 0.000 1.162 274 N CB 0.099 38.606 38.487 0.034 0.000 1.518 274 N HN 0.182 nan 8.380 nan 0.000 0.609 275 L N -1.552 119.650 121.223 -0.035 0.000 1.641 275 L HA -0.335 4.004 4.340 -0.001 0.000 0.351 275 L C 1.156 177.899 176.870 -0.212 0.000 1.082 275 L CA 0.688 55.425 54.840 -0.171 0.000 1.226 275 L CB -1.613 40.256 42.059 -0.317 0.000 0.561 275 L HN 0.860 nan 8.230 nan 0.000 0.249 276 G N -0.705 107.830 108.800 -0.442 0.000 2.596 276 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.304 276 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.304 276 G C 0.757 175.499 174.900 -0.262 0.000 1.189 276 G CA 1.600 46.192 45.100 -0.848 0.000 0.986 276 G HN 1.763 nan 8.290 nan 0.000 0.548 277 T N -1.402 113.179 114.554 0.045 0.000 2.995 277 T HA 0.167 4.517 4.350 -0.001 0.000 0.269 277 T C 2.224 177.025 174.700 0.169 0.000 1.091 277 T CA 2.846 65.103 62.100 0.262 0.000 1.128 277 T CB -0.896 68.130 68.868 0.263 0.000 0.891 277 T HN 2.850 nan 8.240 nan 0.000 0.492 278 T N -1.299 113.307 114.554 0.086 0.000 6.500 278 T HA -0.319 4.031 4.350 -0.001 0.000 0.302 278 T C -0.044 174.688 174.700 0.055 0.000 1.706 278 T CA 1.267 63.395 62.100 0.045 0.000 2.745 278 T CB -2.716 66.150 68.868 -0.004 0.000 2.168 278 T HN 0.783 nan 8.240 nan 0.000 1.110 279 M N 0.949 120.608 119.600 0.099 0.000 2.238 279 M HA 0.556 5.036 4.480 -0.001 0.000 0.350 279 M C -0.069 176.290 176.300 0.098 0.000 1.138 279 M CA -0.918 54.451 55.300 0.116 0.000 1.040 279 M CB 1.218 33.932 32.600 0.191 0.000 1.639 279 M HN 0.348 nan 8.290 nan 0.000 0.451 280 R N 4.058 124.604 120.500 0.077 0.000 2.412 280 R HA 0.643 4.983 4.340 -0.001 0.000 0.304 280 R C -1.624 174.713 176.300 0.062 0.000 1.066 280 R CA -0.314 55.823 56.100 0.062 0.000 0.923 280 R CB 1.283 31.608 30.300 0.041 0.000 1.156 280 R HN 0.850 nan 8.270 nan 0.000 0.513 281 A N 2.711 125.571 122.820 0.066 0.000 2.301 281 A HA 0.563 4.883 4.320 -0.001 0.000 0.298 281 A C -0.498 177.109 177.584 0.038 0.000 1.185 281 A CA -0.371 51.700 52.037 0.057 0.000 0.830 281 A CB 0.915 19.941 19.000 0.043 0.000 1.112 281 A HN 0.797 nan 8.150 nan 0.000 0.508 282 S N 0.512 116.235 115.700 0.039 0.000 2.588 282 S HA 0.780 5.250 4.470 -0.001 0.000 0.275 282 S C -0.682 173.948 174.600 0.050 0.000 1.130 282 S CA -0.112 58.113 58.200 0.042 0.000 0.855 282 S CB 1.244 64.473 63.200 0.048 0.000 1.116 282 S HN 2.003 nan 8.310 nan 0.000 0.472 283 V N -0.477 119.473 119.914 0.060 0.000 2.789 283 V HA 0.726 4.846 4.120 -0.001 0.000 0.311 283 V C -1.036 175.137 176.094 0.132 0.000 1.073 283 V CA -0.783 61.566 62.300 0.082 0.000 0.921 283 V CB 1.297 33.151 31.823 0.051 0.000 1.009 283 V HN 1.147 nan 8.190 nan 0.000 0.426 284 H N 3.815 122.909 119.070 0.039 0.000 2.552 284 H HA 0.793 5.348 4.556 -0.001 0.000 0.311 284 H C -0.850 174.515 175.328 0.062 0.000 1.071 284 H CA -0.290 55.786 56.048 0.045 0.000 1.307 284 H CB 1.171 30.947 29.762 0.023 0.000 1.416 284 H HN 0.974 nan 8.280 nan 0.000 0.464 285 I N 4.073 124.569 120.570 -0.124 0.000 2.722 285 I HA 0.254 4.424 4.170 -0.001 0.000 0.295 285 I C -1.283 174.831 176.117 -0.005 0.000 1.161 285 I CA -0.721 60.576 61.300 -0.005 0.000 1.032 285 I CB 1.932 39.967 38.000 0.059 0.000 1.244 285 I HN 0.637 nan 8.210 nan 0.000 0.421 286 Q N 7.363 127.203 119.800 0.065 0.000 2.360 286 Q HA 0.499 4.839 4.340 -0.001 0.000 0.254 286 Q C -1.115 175.013 176.000 0.213 0.000 0.975 286 Q CA -0.216 55.636 55.803 0.080 0.000 0.912 286 Q CB 1.635 30.396 28.738 0.038 0.000 1.212 286 Q HN 0.528 nan 8.270 nan 0.000 0.452 287 L N 4.809 126.169 121.223 0.227 0.000 2.732 287 L HA 0.273 4.613 4.340 -0.001 0.000 0.246 287 L C -1.990 175.005 176.870 0.207 0.000 1.407 287 L CA -1.524 53.451 54.840 0.226 0.000 0.861 287 L CB 0.835 42.995 42.059 0.168 0.000 1.161 287 L HN 0.405 nan 8.230 nan 0.000 0.510 288 P HA -0.177 nan 4.420 nan 0.000 0.216 288 P C 1.295 178.652 177.300 0.095 0.000 1.150 288 P CA 1.443 64.602 63.100 0.098 0.000 0.843 288 P CB 0.296 32.037 31.700 0.067 0.000 0.787 289 K N -0.780 119.678 120.400 0.096 0.000 2.116 289 K HA 0.035 4.355 4.320 -0.001 0.000 0.203 289 K C 2.023 178.659 176.600 0.061 0.000 1.052 289 K CA 0.911 57.240 56.287 0.070 0.000 0.952 289 K CB -0.512 32.027 32.500 0.064 0.000 0.729 289 K HN 0.166 nan 8.250 nan 0.000 0.446 290 L N 0.520 121.780 121.223 0.063 0.000 2.291 290 L HA -0.054 4.286 4.340 -0.001 0.000 0.214 290 L C 2.368 179.277 176.870 0.065 0.000 1.120 290 L CA 0.362 55.220 54.840 0.031 0.000 0.799 290 L CB -0.437 41.608 42.059 -0.024 0.000 0.925 290 L HN 0.165 nan 8.230 nan 0.000 0.446 291 A N 0.189 123.102 122.820 0.155 0.000 2.070 291 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 291 A C 2.204 179.855 177.584 0.111 0.000 1.159 291 A CA 1.207 53.372 52.037 0.214 0.000 0.656 291 A CB -0.266 18.865 19.000 0.217 0.000 0.800 291 A HN 0.315 nan 8.150 nan 0.000 0.453 292 K N -0.898 119.545 120.400 0.072 0.000 2.442 292 K HA -0.079 4.241 4.320 -0.001 0.000 0.198 292 K C -0.253 176.368 176.600 0.036 0.000 1.042 292 K CA 0.980 57.295 56.287 0.046 0.000 0.958 292 K CB 0.093 32.615 32.500 0.036 0.000 0.766 292 K HN 0.330 nan 8.250 nan 0.000 0.474 293 D N -0.134 120.287 120.400 0.035 0.000 2.714 293 D HA 0.085 4.725 4.640 -0.001 0.000 0.264 293 D C 0.439 176.745 176.300 0.010 0.000 1.231 293 D CA -0.210 53.801 54.000 0.019 0.000 0.802 293 D CB 0.465 41.270 40.800 0.009 0.000 1.319 293 D HN -0.225 nan 8.370 nan 0.000 0.528 294 R N 1.975 122.490 120.500 0.025 0.000 2.133 294 R HA -0.187 4.153 4.340 -0.001 0.000 0.247 294 R C 1.831 178.119 176.300 -0.021 0.000 1.151 294 R CA 2.100 58.205 56.100 0.009 0.000 0.971 294 R CB -0.076 30.252 30.300 0.046 0.000 0.866 294 R HN 0.324 nan 8.270 nan 0.000 0.447 295 K N -0.434 119.961 120.400 -0.008 0.000 2.020 295 K HA -0.160 4.160 4.320 -0.001 0.000 0.212 295 K C 1.741 178.327 176.600 -0.024 0.000 1.050 295 K CA 2.100 58.379 56.287 -0.014 0.000 0.929 295 K CB -0.182 32.315 32.500 -0.006 0.000 0.714 295 K HN 0.150 nan 8.250 nan 0.000 0.443 296 V N 1.618 121.518 119.914 -0.024 0.000 2.358 296 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 296 V C 2.359 178.427 176.094 -0.045 0.000 1.047 296 V CA 1.517 63.801 62.300 -0.027 0.000 1.035 296 V CB -0.504 31.307 31.823 -0.021 0.000 0.658 296 V HN 0.388 nan 8.190 nan 0.000 0.452 297 L N 0.586 121.765 121.223 -0.073 0.000 2.042 297 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 297 L C 2.344 179.149 176.870 -0.107 0.000 1.076 297 L CA 1.992 56.757 54.840 -0.125 0.000 0.749 297 L CB -0.863 41.056 42.059 -0.233 0.000 0.893 297 L HN 0.398 nan 8.230 nan 0.000 0.432 298 E N -0.558 119.590 120.200 -0.086 0.000 2.085 298 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 298 E C 1.788 178.368 176.600 -0.034 0.000 0.994 298 E CA 1.471 57.836 56.400 -0.060 0.000 0.801 298 E CB -0.166 29.509 29.700 -0.041 0.000 0.743 298 E HN 0.575 nan 8.360 nan 0.000 0.453 299 D N 0.427 120.811 120.400 -0.027 0.000 2.144 299 D HA -0.099 4.541 4.640 -0.001 0.000 0.200 299 D C 1.957 178.257 176.300 -0.000 0.000 0.978 299 D CA 0.712 54.701 54.000 -0.017 0.000 0.833 299 D CB -0.142 40.647 40.800 -0.019 0.000 0.961 299 D HN 0.194 nan 8.370 nan 0.000 0.470 300 I N 1.113 121.691 120.570 0.013 0.000 2.179 300 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 300 I C 2.441 178.653 176.117 0.157 0.000 1.088 300 I CA 1.109 62.456 61.300 0.080 0.000 1.357 300 I CB -0.276 37.750 38.000 0.043 0.000 1.051 300 I HN -0.064 nan 8.210 nan 0.000 0.409 301 A N 0.175 123.037 122.820 0.070 0.000 1.933 301 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 301 A C 2.483 180.122 177.584 0.092 0.000 1.175 301 A CA 2.130 54.217 52.037 0.083 0.000 0.628 301 A CB -0.700 18.299 19.000 -0.002 0.000 0.814 301 A HN 0.395 nan 8.150 nan 0.000 0.444 302 S N -0.037 115.682 115.700 0.033 0.000 2.382 302 S HA -0.164 4.306 4.470 -0.001 0.000 0.228 302 S C 1.835 176.411 174.600 -0.039 0.000 1.027 302 S CA 1.640 59.840 58.200 -0.001 0.000 0.991 302 S CB -0.251 62.937 63.200 -0.020 0.000 0.823 302 S HN 0.659 nan 8.310 nan 0.000 0.469 303 K N 0.149 120.498 120.400 -0.085 0.000 2.211 303 K HA -0.047 4.273 4.320 -0.001 0.000 0.204 303 K C 0.603 176.898 176.600 -0.509 0.000 1.047 303 K CA 1.129 57.227 56.287 -0.317 0.000 0.935 303 K CB -0.177 32.057 32.500 -0.444 0.000 0.728 303 K HN 0.394 nan 8.250 nan 0.000 0.452 304 F N 0.360 120.291 119.950 -0.033 0.000 2.654 304 F HA 0.230 4.757 4.527 -0.001 0.000 0.303 304 F C -0.032 175.752 175.800 -0.027 0.000 1.099 304 F CA -0.600 57.380 58.000 -0.033 0.000 1.270 304 F CB 0.182 39.155 39.000 -0.045 0.000 1.024 304 F HN -0.057 nan 8.300 nan 0.000 0.548 305 N N 1.648 120.401 118.700 0.089 0.000 2.754 305 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 305 N C -0.699 174.851 175.510 0.066 0.000 1.093 305 N CA 0.595 53.680 53.050 0.059 0.000 0.699 305 N CB -1.469 37.049 38.487 0.052 0.000 1.016 305 N HN 0.316 nan 8.380 nan 0.000 0.552 306 L N 0.343 121.609 121.223 0.072 0.000 2.334 306 L HA 0.406 4.746 4.340 -0.001 0.000 0.270 306 L C 0.935 177.818 176.870 0.021 0.000 1.018 306 L CA -0.844 54.023 54.840 0.044 0.000 0.811 306 L CB 1.534 43.614 42.059 0.035 0.000 1.271 306 L HN 0.118 nan 8.230 nan 0.000 0.443 307 Q N 0.586 120.394 119.800 0.013 0.000 2.306 307 Q HA 0.680 5.019 4.340 -0.001 0.000 0.265 307 Q C -1.547 174.454 176.000 0.001 0.000 1.022 307 Q CA -0.881 54.925 55.803 0.004 0.000 0.853 307 Q CB 2.454 31.196 28.738 0.007 0.000 1.327 307 Q HN 0.342 nan 8.270 nan 0.000 0.449 308 V N 2.688 122.596 119.914 -0.010 0.000 2.417 308 V HA 0.517 4.636 4.120 -0.001 0.000 0.291 308 V C -0.408 175.724 176.094 0.064 0.000 1.024 308 V CA -0.827 61.467 62.300 -0.011 0.000 0.861 308 V CB 1.312 33.057 31.823 -0.130 0.000 0.985 308 V HN 0.714 nan 8.190 nan 0.000 0.436 309 R N 3.021 123.600 120.500 0.130 0.000 2.437 309 R HA 0.645 4.984 4.340 -0.001 0.000 0.310 309 R C 0.236 176.669 176.300 0.222 0.000 0.955 309 R CA -0.318 55.869 56.100 0.144 0.000 0.851 309 R CB 2.047 32.406 30.300 0.098 0.000 1.161 309 R HN 0.863 nan 8.270 nan 0.000 0.446 322 V N 1.565 121.180 119.914 -0.498 0.000 2.406 322 V HA 0.599 4.719 4.120 -0.001 0.000 0.272 322 V C -0.508 175.221 176.094 -0.608 0.000 1.043 322 V CA -0.288 61.746 62.300 -0.443 0.000 0.915 322 V CB 0.231 31.869 31.823 -0.307 0.000 0.988 322 V HN 0.291 nan 8.190 nan 0.000 0.466 323 Y N 1.677 121.853 120.300 -0.206 0.000 2.512 323 Y HA 0.482 5.032 4.550 -0.001 0.000 0.348 323 Y C -0.109 175.730 175.900 -0.103 0.000 0.990 323 Y CA -1.144 56.888 58.100 -0.114 0.000 1.033 323 Y CB 2.005 40.426 38.460 -0.066 0.000 1.259 323 Y HN 0.491 nan 8.280 nan 0.000 0.461 324 D N 3.386 123.893 120.400 0.179 0.000 2.443 324 D HA 0.296 4.936 4.640 -0.001 0.000 0.221 324 D C -0.566 175.803 176.300 0.115 0.000 1.097 324 D CA -0.074 54.023 54.000 0.162 0.000 0.865 324 D CB 0.844 41.748 40.800 0.173 0.000 1.034 324 D HN 0.251 nan 8.370 nan 0.000 0.511 325 I N 1.906 122.524 120.570 0.080 0.000 2.365 325 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 325 I C 0.908 177.044 176.117 0.031 0.000 1.004 325 I CA -0.491 60.829 61.300 0.032 0.000 1.311 325 I CB 0.730 38.725 38.000 -0.008 0.000 1.401 325 I HN 0.195 nan 8.210 nan 0.000 0.491 326 S N 4.262 119.978 115.700 0.026 0.000 2.638 326 S HA 0.501 4.971 4.470 -0.001 0.000 0.274 326 S C -0.735 173.882 174.600 0.027 0.000 1.157 326 S CA -1.128 57.089 58.200 0.029 0.000 0.826 326 S CB 1.253 64.476 63.200 0.039 0.000 1.139 326 S HN 0.543 nan 8.310 nan 0.000 0.474 327 N N 0.905 119.625 118.700 0.034 0.000 2.412 327 N HA 0.186 4.925 4.740 -0.001 0.000 0.258 327 N C 0.701 176.239 175.510 0.045 0.000 1.236 327 N CA -0.196 52.879 53.050 0.043 0.000 0.882 327 N CB 0.571 39.091 38.487 0.055 0.000 1.066 327 N HN 0.745 nan 8.380 nan 0.000 0.465 328 K N 1.859 122.285 120.400 0.043 0.000 2.211 328 K HA 0.109 4.429 4.320 -0.001 0.000 0.201 328 K C -0.097 176.533 176.600 0.051 0.000 1.052 328 K CA 0.721 57.027 56.287 0.033 0.000 0.973 328 K CB 0.398 32.909 32.500 0.019 0.000 0.766 328 K HN 0.408 nan 8.250 nan 0.000 0.466 329 R N -0.142 120.403 120.500 0.074 0.000 2.604 329 R HA 0.345 4.685 4.340 -0.001 0.000 0.287 329 R C 0.580 176.955 176.300 0.125 0.000 0.970 329 R CA -0.642 55.523 56.100 0.109 0.000 0.946 329 R CB 1.245 31.610 30.300 0.108 0.000 1.127 329 R HN -0.030 nan 8.270 nan 0.000 0.473 330 R N 1.330 121.920 120.500 0.151 0.000 2.276 330 R HA 0.273 4.613 4.340 -0.001 0.000 0.195 330 R C 0.150 176.482 176.300 0.053 0.000 0.908 330 R CA 0.343 56.512 56.100 0.115 0.000 1.083 330 R CB 0.147 30.522 30.300 0.125 0.000 1.182 330 R HN 0.399 nan 8.270 nan 0.000 0.608 331 L N 0.494 121.696 121.223 -0.034 0.000 2.307 331 L HA 0.435 4.774 4.340 -0.001 0.000 0.282 331 L C 0.818 177.780 176.870 0.153 0.000 1.051 331 L CA 0.196 54.958 54.840 -0.130 0.000 0.804 331 L CB 1.742 43.307 42.059 -0.824 0.000 1.197 331 L HN 0.569 nan 8.230 nan 0.000 0.431 332 G N 3.029 112.067 108.800 0.397 0.000 2.163 332 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.213 332 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.213 332 G C -0.464 174.498 174.900 0.104 0.000 0.991 332 G CA 0.138 45.397 45.100 0.266 0.000 0.653 332 G HN 0.628 nan 8.290 nan 0.000 0.518 333 L N -2.379 118.882 121.223 0.064 0.000 2.491 333 L HA 0.971 5.311 4.340 -0.001 0.000 0.254 333 L C 0.125 176.991 176.870 -0.007 0.000 1.048 333 L CA -0.528 54.329 54.840 0.028 0.000 0.855 333 L CB 1.411 43.521 42.059 0.084 0.000 1.466 333 L HN 0.365 nan 8.230 nan 0.000 0.409 334 T N -3.059 111.515 114.554 0.032 0.000 2.902 334 T HA 0.373 4.722 4.350 -0.001 0.000 0.280 334 T C 0.702 175.502 174.700 0.167 0.000 0.992 334 T CA -0.195 61.950 62.100 0.075 0.000 1.015 334 T CB 1.715 70.640 68.868 0.095 0.000 1.044 334 T HN 0.772 nan 8.240 nan 0.000 0.520 335 E N -0.184 120.146 120.200 0.216 0.000 2.070 335 E HA -0.111 4.239 4.350 -0.001 0.000 0.197 335 E C 1.556 178.360 176.600 0.339 0.000 1.004 335 E CA 1.554 58.156 56.400 0.336 0.000 0.805 335 E CB -0.620 29.347 29.700 0.446 0.000 0.744 335 E HN 0.752 nan 8.360 nan 0.000 0.451 336 Y N 1.472 121.910 120.300 0.229 0.000 2.128 336 Y HA -0.273 4.277 4.550 -0.001 0.000 0.284 336 Y C 2.060 177.983 175.900 0.039 0.000 1.154 336 Y CA 1.941 60.120 58.100 0.131 0.000 1.149 336 Y CB -0.188 38.356 38.460 0.141 0.000 0.976 336 Y HN 0.056 nan 8.280 nan 0.000 0.505 337 Q N -0.360 119.474 119.800 0.056 0.000 2.135 337 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 337 Q C 2.489 178.438 176.000 -0.084 0.000 0.981 337 Q CA 1.398 57.178 55.803 -0.040 0.000 0.856 337 Q CB -0.361 28.413 28.738 0.061 0.000 0.902 337 Q HN 0.630 nan 8.270 nan 0.000 0.425 338 A N 0.228 123.036 122.820 -0.020 0.000 1.873 338 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 338 A C 2.216 179.739 177.584 -0.103 0.000 1.186 338 A CA 1.444 53.477 52.037 -0.008 0.000 0.616 338 A CB -0.859 18.190 19.000 0.082 0.000 0.823 338 A HN 0.295 nan 8.150 nan 0.000 0.442 339 V N -0.251 119.524 119.914 -0.232 0.000 2.453 339 V HA -0.156 3.964 4.120 -0.001 0.000 0.247 339 V C 2.557 178.436 176.094 -0.358 0.000 1.048 339 V CA 2.651 64.728 62.300 -0.372 0.000 1.049 339 V CB -0.589 30.730 31.823 -0.841 0.000 0.672 339 V HN 0.612 nan 8.190 nan 0.000 0.457 340 R N 0.575 120.798 120.500 -0.461 0.000 2.092 340 R HA -0.093 4.247 4.340 -0.001 0.000 0.231 340 R C 2.112 178.295 176.300 -0.196 0.000 1.119 340 R CA 2.027 57.883 56.100 -0.406 0.000 0.970 340 R CB -0.615 29.303 30.300 -0.636 0.000 0.864 340 R HN 0.666 nan 8.270 nan 0.000 0.440 341 E N -0.588 119.538 120.200 -0.124 0.000 2.085 341 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 341 E C 1.827 178.386 176.600 -0.068 0.000 0.994 341 E CA 1.366 57.766 56.400 0.001 0.000 0.801 341 E CB -0.090 29.635 29.700 0.042 0.000 0.743 341 E HN 0.268 nan 8.360 nan 0.000 0.453 342 M N 0.400 119.935 119.600 -0.108 0.000 2.156 342 M HA -0.165 4.315 4.480 -0.001 0.000 0.264 342 M C 2.374 178.569 176.300 -0.175 0.000 1.067 342 M CA 1.474 56.700 55.300 -0.123 0.000 1.131 342 M CB -0.736 31.810 32.600 -0.089 0.000 1.368 342 M HN 0.139 nan 8.290 nan 0.000 0.416 343 Q N 0.336 120.031 119.800 -0.175 0.000 2.050 343 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 343 Q C 1.254 177.121 176.000 -0.222 0.000 0.980 343 Q CA 1.948 57.650 55.803 -0.169 0.000 0.840 343 Q CB 0.055 28.705 28.738 -0.147 0.000 0.898 343 Q HN 0.370 nan 8.270 nan 0.000 0.424 344 D N -0.283 119.966 120.400 -0.253 0.000 2.117 344 D HA -0.091 4.549 4.640 -0.001 0.000 0.198 344 D C 1.772 177.568 176.300 -0.841 0.000 0.982 344 D CA 1.449 55.237 54.000 -0.353 0.000 0.828 344 D CB -0.632 40.095 40.800 -0.122 0.000 0.967 344 D HN 0.494 nan 8.370 nan 0.000 0.464 345 G N 0.956 109.137 108.800 -1.032 0.000 2.402 345 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 345 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 345 G C 1.565 176.106 174.900 -0.598 0.000 1.162 345 G CA 0.208 44.567 45.100 -1.235 0.000 0.777 345 G HN 0.155 nan 8.290 nan 0.000 0.539 346 I N 0.777 121.121 120.570 -0.377 0.000 2.252 346 I HA -0.027 4.143 4.170 -0.001 0.000 0.245 346 I C 2.807 178.771 176.117 -0.256 0.000 1.102 346 I CA 0.747 61.897 61.300 -0.250 0.000 1.385 346 I CB -0.980 36.924 38.000 -0.161 0.000 1.064 346 I HN 0.156 nan 8.210 nan 0.000 0.414 347 L N 0.303 121.370 121.223 -0.260 0.000 2.083 347 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 347 L C 2.541 179.279 176.870 -0.220 0.000 1.083 347 L CA 1.254 55.969 54.840 -0.208 0.000 0.752 347 L CB -0.416 41.546 42.059 -0.163 0.000 0.899 347 L HN 0.213 nan 8.230 nan 0.000 0.433 348 E N 0.376 120.405 120.200 -0.285 0.000 2.072 348 E HA -0.201 4.149 4.350 -0.001 0.000 0.190 348 E C 2.220 178.715 176.600 -0.176 0.000 0.982 348 E CA 1.341 57.622 56.400 -0.198 0.000 0.803 348 E CB -0.110 29.479 29.700 -0.186 0.000 0.755 348 E HN 0.308 nan 8.360 nan 0.000 0.453 349 M N -0.234 119.232 119.600 -0.223 0.000 2.159 349 M HA -0.104 4.375 4.480 -0.001 0.000 0.263 349 M C 2.153 178.293 176.300 -0.268 0.000 1.063 349 M CA 1.320 56.498 55.300 -0.203 0.000 1.110 349 M CB -0.246 32.232 32.600 -0.203 0.000 1.374 349 M HN 0.173 nan 8.290 nan 0.000 0.411 350 I N -0.090 120.270 120.570 -0.351 0.000 2.252 350 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 350 I C 2.559 178.435 176.117 -0.402 0.000 1.102 350 I CA 1.242 62.196 61.300 -0.576 0.000 1.385 350 I CB -0.434 37.228 38.000 -0.564 0.000 1.064 350 I HN 0.310 nan 8.210 nan 0.000 0.414 351 K N 0.836 121.097 120.400 -0.231 0.000 2.026 351 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 351 K C 2.274 178.810 176.600 -0.105 0.000 1.048 351 K CA 1.502 57.710 56.287 -0.132 0.000 0.929 351 K CB 0.035 32.484 32.500 -0.085 0.000 0.713 351 K HN 0.119 nan 8.250 nan 0.000 0.439 352 M N 0.786 120.321 119.600 -0.107 0.000 2.175 352 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 352 M C 2.089 178.348 176.300 -0.070 0.000 1.063 352 M CA 1.501 56.759 55.300 -0.071 0.000 1.119 352 M CB -0.837 31.727 32.600 -0.061 0.000 1.377 352 M HN 0.220 nan 8.290 nan 0.000 0.415 353 E N 1.126 121.254 120.200 -0.120 0.000 2.058 353 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 353 E C 1.830 178.428 176.600 -0.004 0.000 0.997 353 E CA 1.805 58.160 56.400 -0.076 0.000 0.801 353 E CB -0.072 29.527 29.700 -0.169 0.000 0.746 353 E HN 0.423 nan 8.360 nan 0.000 0.450 354 K N -0.293 120.092 120.400 -0.025 0.000 2.103 354 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 354 K C 2.099 178.719 176.600 0.033 0.000 1.048 354 K CA 1.204 57.524 56.287 0.055 0.000 0.930 354 K CB -0.194 32.336 32.500 0.050 0.000 0.716 354 K HN 0.224 nan 8.250 nan 0.000 0.444 355 A N 1.354 124.176 122.820 0.004 0.000 2.119 355 A HA 0.159 4.479 4.320 -0.001 0.000 0.216 355 A C 1.099 178.689 177.584 0.010 0.000 1.152 355 A CA 0.536 52.577 52.037 0.006 0.000 0.708 355 A CB -0.227 18.770 19.000 -0.005 0.000 0.805 355 A HN 0.295 nan 8.150 nan 0.000 0.460 356 A N -0.040 122.788 122.820 0.012 0.000 2.445 356 A HA 0.571 4.890 4.320 -0.001 0.000 0.242 356 A C 0.899 178.496 177.584 0.022 0.000 1.075 356 A CA 0.140 52.186 52.037 0.015 0.000 0.777 356 A CB -0.180 18.830 19.000 0.017 0.000 1.013 356 A HN 1.178 nan 8.150 nan 0.000 0.493 357 A N 0.000 122.831 122.820 0.018 0.000 2.254 357 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 357 A CA 0.000 52.048 52.037 0.018 0.000 0.836 357 A CB 0.000 19.008 19.000 0.014 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486