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 3oeh_1_P DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKXX XXXXXXXXXX KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMXXXX XHPXXIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAGTYP KISIFYNDPV SXXSFEPSEK PIFNAKTIEQ XXXXXXXXXD DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.041 0.000 1.274 1 A CA 0.000 52.064 52.037 0.044 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 T N 0.062 114.637 114.554 0.035 0.000 2.918 2 T HA 0.435 4.785 4.350 0.000 0.000 0.302 2 T C 1.263 175.992 174.700 0.049 0.000 1.045 2 T CA 0.280 62.399 62.100 0.032 0.000 1.114 2 T CB 1.188 70.071 68.868 0.024 0.000 0.965 2 T HN 1.117 nan 8.240 nan 0.000 0.540 3 L N 1.149 122.399 121.223 0.044 0.000 2.197 3 L HA -0.170 4.170 4.340 0.000 0.000 0.215 3 L C 2.601 179.541 176.870 0.116 0.000 1.095 3 L CA 1.769 56.655 54.840 0.078 0.000 0.764 3 L CB -0.435 41.633 42.059 0.014 0.000 0.897 3 L HN 0.880 nan 8.230 nan 0.000 0.436 4 K N 0.182 120.622 120.400 0.068 0.000 1.978 4 K HA -0.263 4.057 4.320 0.000 0.000 0.214 4 K C 1.919 178.541 176.600 0.037 0.000 1.049 4 K CA 2.341 58.658 56.287 0.050 0.000 0.939 4 K CB -0.280 32.237 32.500 0.029 0.000 0.721 4 K HN 0.515 nan 8.250 nan 0.000 0.441 5 E N 0.106 120.324 120.200 0.030 0.000 2.110 5 E HA -0.144 4.206 4.350 0.000 0.000 0.193 5 E C 2.008 178.609 176.600 0.001 0.000 0.988 5 E CA 1.117 57.524 56.400 0.011 0.000 0.804 5 E CB 0.075 29.786 29.700 0.017 0.000 0.745 5 E HN 0.111 nan 8.360 nan 0.000 0.458 6 V N 1.364 121.307 119.914 0.049 0.000 2.343 6 V HA -0.250 3.870 4.120 0.000 0.000 0.247 6 V C 2.290 178.392 176.094 0.013 0.000 1.051 6 V CA 1.755 64.098 62.300 0.072 0.000 1.036 6 V CB -0.309 31.627 31.823 0.189 0.000 0.654 6 V HN 0.280 nan 8.190 nan 0.000 0.451 7 E N -0.688 119.540 120.200 0.048 0.000 2.106 7 E HA -0.202 4.148 4.350 0.000 0.000 0.192 7 E C 2.240 178.764 176.600 -0.127 0.000 0.984 7 E CA 1.150 57.505 56.400 -0.075 0.000 0.806 7 E CB 0.015 29.718 29.700 0.005 0.000 0.750 7 E HN 0.391 nan 8.360 nan 0.000 0.458 8 M N -0.306 119.240 119.600 -0.090 0.000 2.236 8 M HA -0.051 4.429 4.480 0.000 0.000 0.266 8 M C 2.210 178.421 176.300 -0.148 0.000 1.070 8 M CA 1.108 56.350 55.300 -0.098 0.000 1.137 8 M CB -0.770 31.793 32.600 -0.062 0.000 1.378 8 M HN 0.016 nan 8.290 nan 0.000 0.426 9 R N 0.236 120.610 120.500 -0.209 0.000 2.073 9 R HA -0.108 4.232 4.340 0.000 0.000 0.229 9 R C 2.213 178.243 176.300 -0.449 0.000 1.120 9 R CA 0.845 56.742 56.100 -0.338 0.000 0.967 9 R CB -0.273 29.753 30.300 -0.457 0.000 0.862 9 R HN 0.206 nan 8.270 nan 0.000 0.436 10 L N 1.428 122.390 121.223 -0.435 0.000 1.970 10 L HA -0.212 4.128 4.340 0.000 0.000 0.212 10 L C 1.983 178.734 176.870 -0.199 0.000 1.071 10 L CA 1.978 56.629 54.840 -0.314 0.000 0.751 10 L CB -0.349 41.566 42.059 -0.241 0.000 0.889 10 L HN -0.030 nan 8.230 nan 0.000 0.432 11 K N -1.050 119.243 120.400 -0.178 0.000 2.209 11 K HA -0.100 4.220 4.320 0.000 0.000 0.204 11 K C 2.032 178.572 176.600 -0.101 0.000 1.048 11 K CA 1.193 57.404 56.287 -0.126 0.000 0.940 11 K CB -0.039 32.393 32.500 -0.114 0.000 0.729 11 K HN 0.402 nan 8.250 nan 0.000 0.451 12 S N 0.674 116.303 115.700 -0.119 0.000 2.368 12 S HA -0.080 4.390 4.470 0.000 0.000 0.225 12 S C 1.700 176.257 174.600 -0.071 0.000 1.030 12 S CA 1.135 59.281 58.200 -0.092 0.000 0.999 12 S CB -0.147 62.990 63.200 -0.105 0.000 0.844 12 S HN 0.295 nan 8.310 nan 0.000 0.459 13 I N 0.748 121.269 120.570 -0.082 0.000 2.716 13 I HA -0.023 4.147 4.170 0.000 0.000 0.259 13 I C 2.159 178.264 176.117 -0.021 0.000 1.172 13 I CA 0.695 61.977 61.300 -0.031 0.000 1.478 13 I CB -0.363 37.643 38.000 0.010 0.000 1.104 13 I HN 0.150 nan 8.210 nan 0.000 0.439 14 K N 1.112 121.489 120.400 -0.039 0.000 2.152 14 K HA -0.147 4.173 4.320 0.000 0.000 0.206 14 K C 1.823 178.406 176.600 -0.028 0.000 1.048 14 K CA 1.084 57.352 56.287 -0.032 0.000 0.933 14 K CB -0.211 32.260 32.500 -0.048 0.000 0.721 14 K HN 0.374 nan 8.250 nan 0.000 0.447 15 N N 1.138 119.817 118.700 -0.035 0.000 2.062 15 N HA -0.088 4.652 4.740 0.000 0.000 0.191 15 N C 1.971 177.470 175.510 -0.018 0.000 1.042 15 N CA 1.089 54.122 53.050 -0.028 0.000 0.845 15 N CB -0.119 38.348 38.487 -0.033 0.000 1.024 15 N HN 0.126 nan 8.380 nan 0.000 0.424 16 I N 1.477 122.037 120.570 -0.017 0.000 2.226 16 I HA -0.205 3.965 4.170 0.000 0.000 0.245 16 I C 2.540 178.655 176.117 -0.003 0.000 1.100 16 I CA 0.960 62.255 61.300 -0.008 0.000 1.374 16 I CB -0.292 37.705 38.000 -0.005 0.000 1.057 16 I HN 0.233 nan 8.210 nan 0.000 0.413 17 E N 1.659 121.858 120.200 -0.001 0.000 2.077 17 E HA -0.293 4.057 4.350 0.000 0.000 0.193 17 E C 2.078 178.677 176.600 -0.001 0.000 0.989 17 E CA 1.584 57.986 56.400 0.003 0.000 0.800 17 E CB 0.063 29.766 29.700 0.006 0.000 0.746 17 E HN 0.203 nan 8.360 nan 0.000 0.452 18 K N 0.763 121.160 120.400 -0.005 0.000 2.057 18 K HA -0.057 4.263 4.320 0.000 0.000 0.206 18 K C 2.199 178.796 176.600 -0.005 0.000 1.050 18 K CA 1.110 57.393 56.287 -0.006 0.000 0.935 18 K CB -0.435 32.059 32.500 -0.010 0.000 0.715 18 K HN 0.158 nan 8.250 nan 0.000 0.439 19 I N 0.607 121.174 120.570 -0.006 0.000 2.163 19 I HA -0.318 3.852 4.170 0.000 0.000 0.243 19 I C 2.095 178.210 176.117 -0.003 0.000 1.085 19 I CA 1.934 63.231 61.300 -0.005 0.000 1.347 19 I CB -0.702 37.294 38.000 -0.006 0.000 1.044 19 I HN 0.335 nan 8.210 nan 0.000 0.408 20 T N -1.531 113.022 114.554 -0.002 0.000 2.867 20 T HA -0.189 4.161 4.350 0.000 0.000 0.268 20 T C 1.875 176.574 174.700 -0.001 0.000 1.057 20 T CA 0.955 63.055 62.100 -0.000 0.000 1.136 20 T CB -0.247 68.623 68.868 0.003 0.000 0.874 20 T HN 0.259 nan 8.240 nan 0.000 0.466 21 K N 0.699 121.099 120.400 -0.001 0.000 2.228 21 K HA -0.011 4.309 4.320 0.000 0.000 0.202 21 K C 2.217 178.816 176.600 -0.002 0.000 1.051 21 K CA 1.059 57.346 56.287 -0.001 0.000 0.960 21 K CB -0.222 32.278 32.500 0.000 0.000 0.743 21 K HN 0.400 nan 8.250 nan 0.000 0.458 22 T N 1.368 115.921 114.554 -0.002 0.000 2.777 22 T HA -0.093 4.257 4.350 0.000 0.000 0.266 22 T C 1.780 176.478 174.700 -0.003 0.000 1.040 22 T CA 1.147 63.246 62.100 -0.003 0.000 1.141 22 T CB -0.044 68.822 68.868 -0.003 0.000 0.868 22 T HN 0.205 nan 8.240 nan 0.000 0.444 23 M N 0.591 120.189 119.600 -0.004 0.000 2.460 23 M HA -0.007 4.473 4.480 0.000 0.000 0.263 23 M C 2.339 178.634 176.300 -0.008 0.000 1.071 23 M CA 1.144 56.441 55.300 -0.006 0.000 1.096 23 M CB -0.238 32.359 32.600 -0.005 0.000 1.408 23 M HN 0.131 nan 8.290 nan 0.000 0.463 24 K N 1.172 121.568 120.400 -0.006 0.000 2.098 24 K HA -0.013 4.307 4.320 0.000 0.000 0.203 24 K C 1.651 178.247 176.600 -0.007 0.000 1.051 24 K CA 0.892 57.174 56.287 -0.007 0.000 0.957 24 K CB 0.124 32.622 32.500 -0.004 0.000 0.738 24 K HN 0.258 nan 8.250 nan 0.000 0.447 25 I N 0.682 121.250 120.570 -0.004 0.000 2.353 25 I HA -0.212 3.958 4.170 0.000 0.000 0.248 25 I C 2.032 178.147 176.117 -0.003 0.000 1.119 25 I CA 0.678 61.976 61.300 -0.003 0.000 1.417 25 I CB -0.007 37.992 38.000 -0.001 0.000 1.078 25 I HN -0.062 nan 8.210 nan 0.000 0.421 26 V N 0.964 120.876 119.914 -0.003 0.000 2.548 26 V HA -0.128 3.992 4.120 0.000 0.000 0.249 26 V C 2.339 178.430 176.094 -0.006 0.000 1.055 26 V CA 1.688 63.987 62.300 -0.002 0.000 1.065 26 V CB -0.707 31.116 31.823 -0.000 0.000 0.681 26 V HN 0.482 nan 8.190 nan 0.000 0.462 27 A N -1.204 121.608 122.820 -0.014 0.000 2.278 27 A HA 0.094 4.414 4.320 0.000 0.000 0.212 27 A C 2.168 179.737 177.584 -0.025 0.000 1.213 27 A CA 0.969 52.989 52.037 -0.028 0.000 0.840 27 A CB -0.169 18.807 19.000 -0.041 0.000 0.866 27 A HN 0.427 nan 8.150 nan 0.000 0.489 28 S N -1.057 114.635 115.700 -0.013 0.000 2.502 28 S HA -0.044 4.426 4.470 0.000 0.000 0.215 28 S C 2.035 176.634 174.600 -0.002 0.000 1.009 28 S CA 0.995 59.190 58.200 -0.008 0.000 0.908 28 S CB 0.025 63.222 63.200 -0.005 0.000 0.801 28 S HN 0.842 nan 8.310 nan 0.000 0.505 29 T N 0.260 114.815 114.554 0.001 0.000 3.085 29 T HA 0.115 4.465 4.350 0.000 0.000 0.263 29 T C 0.972 175.681 174.700 0.015 0.000 1.127 29 T CA 0.307 62.411 62.100 0.008 0.000 1.103 29 T CB -0.170 68.704 68.868 0.010 0.000 0.921 29 T HN 0.141 nan 8.240 nan 0.000 0.510 30 R N 0.482 120.988 120.500 0.011 0.000 3.179 30 R HA 0.499 4.839 4.340 0.000 0.000 0.317 30 R C 0.391 176.698 176.300 0.011 0.000 1.331 30 R CA -0.094 56.020 56.100 0.023 0.000 1.184 30 R CB -0.003 30.306 30.300 0.015 0.000 1.408 30 R HN 0.364 nan 8.270 nan 0.000 0.598 31 L N -1.291 119.939 121.223 0.012 0.000 3.217 31 L HA 0.212 4.552 4.340 0.000 0.000 0.288 31 L C 0.714 177.593 176.870 0.016 0.000 1.202 31 L CA 0.252 55.098 54.840 0.010 0.000 1.027 31 L CB 1.013 43.072 42.059 0.001 0.000 1.427 31 L HN 0.158 nan 8.230 nan 0.000 0.600 32 S N -1.161 114.550 115.700 0.019 0.000 2.613 32 S HA 0.058 4.528 4.470 0.000 0.000 0.235 32 S C 1.585 176.198 174.600 0.022 0.000 1.073 32 S CA -0.200 58.011 58.200 0.018 0.000 0.899 32 S CB 0.608 63.816 63.200 0.013 0.000 0.818 32 S HN 0.043 nan 8.310 nan 0.000 0.484 33 K N 2.499 122.917 120.400 0.030 0.000 2.167 33 K HA 0.275 4.595 4.320 0.000 0.000 0.203 33 K C 1.653 178.285 176.600 0.053 0.000 1.052 33 K CA 1.122 57.431 56.287 0.037 0.000 0.956 33 K CB -0.238 32.289 32.500 0.045 0.000 0.735 33 K HN 0.315 nan 8.250 nan 0.000 0.451 34 A N -0.404 122.460 122.820 0.074 0.000 2.197 34 A HA 0.127 4.447 4.320 0.000 0.000 0.210 34 A C 1.426 179.054 177.584 0.072 0.000 1.180 34 A CA 0.112 52.218 52.037 0.114 0.000 0.846 34 A CB 0.029 19.140 19.000 0.186 0.000 0.884 34 A HN 0.155 nan 8.150 nan 0.000 0.487 35 E N 0.358 120.584 120.200 0.044 0.000 2.511 35 E HA -0.016 4.334 4.350 0.000 0.000 0.196 35 E C 0.906 177.520 176.600 0.023 0.000 1.066 35 E CA 0.483 56.902 56.400 0.031 0.000 0.871 35 E CB 0.113 29.826 29.700 0.022 0.000 0.863 35 E HN 0.600 nan 8.360 nan 0.000 0.520 36 K N -0.812 119.600 120.400 0.020 0.000 2.367 36 K HA 0.206 4.526 4.320 0.000 0.000 0.195 36 K C 1.725 178.327 176.600 0.003 0.000 1.060 36 K CA 0.400 56.693 56.287 0.010 0.000 1.022 36 K CB 0.703 33.207 32.500 0.007 0.000 0.894 36 K HN -0.093 nan 8.250 nan 0.000 0.540 37 A N 2.445 125.268 122.820 0.004 0.000 2.167 37 A HA -0.111 4.209 4.320 0.000 0.000 0.214 37 A C 1.994 179.571 177.584 -0.012 0.000 1.151 37 A CA 0.975 53.004 52.037 -0.014 0.000 0.735 37 A CB -0.232 18.751 19.000 -0.029 0.000 0.802 37 A HN 0.312 nan 8.150 nan 0.000 0.467 38 K N -0.704 119.700 120.400 0.006 0.000 2.166 38 K HA 0.115 4.435 4.320 0.000 0.000 0.201 38 K C 1.419 178.020 176.600 0.002 0.000 1.052 38 K CA 0.703 56.994 56.287 0.006 0.000 0.969 38 K CB -0.169 32.345 32.500 0.024 0.000 0.761 38 K HN 0.205 nan 8.250 nan 0.000 0.459 39 I N 2.225 122.798 120.570 0.005 0.000 2.202 39 I HA -0.146 4.024 4.170 0.000 0.000 0.242 39 I C 1.953 178.070 176.117 -0.001 0.000 1.091 39 I CA 1.217 62.520 61.300 0.005 0.000 1.368 39 I CB -0.903 37.102 38.000 0.007 0.000 1.058 39 I HN 0.221 nan 8.210 nan 0.000 0.410 40 S N 1.099 116.795 115.700 -0.006 0.000 2.387 40 S HA 0.009 4.479 4.470 0.000 0.000 0.226 40 S C 2.027 176.616 174.600 -0.017 0.000 1.026 40 S CA 1.036 59.230 58.200 -0.010 0.000 0.972 40 S CB -0.178 63.014 63.200 -0.013 0.000 0.814 40 S HN 0.510 nan 8.310 nan 0.000 0.477 41 A N 0.515 123.318 122.820 -0.028 0.000 2.238 41 A HA 0.160 4.481 4.320 0.000 0.000 0.208 41 A C 1.907 179.468 177.584 -0.039 0.000 1.177 41 A CA 0.696 52.707 52.037 -0.044 0.000 0.804 41 A CB -0.063 18.898 19.000 -0.065 0.000 0.823 41 A HN 0.132 nan 8.150 nan 0.000 0.482 42 K N -0.448 119.940 120.400 -0.020 0.000 2.370 42 K HA 0.133 4.453 4.320 0.000 0.000 0.194 42 K C 1.098 177.701 176.600 0.005 0.000 1.070 42 K CA 0.195 56.477 56.287 -0.008 0.000 0.998 42 K CB 0.109 32.608 32.500 -0.001 0.000 0.911 42 K HN 0.175 nan 8.250 nan 0.000 0.533 43 K N 0.410 120.812 120.400 0.003 0.000 2.365 43 K HA 0.027 4.347 4.320 0.000 0.000 0.199 43 K C 1.678 178.286 176.600 0.012 0.000 1.045 43 K CA 0.487 56.780 56.287 0.010 0.000 0.962 43 K CB 0.133 32.638 32.500 0.007 0.000 0.759 43 K HN 0.170 nan 8.250 nan 0.000 0.469 44 M N 0.363 119.965 119.600 0.004 0.000 2.495 44 M HA -0.037 4.443 4.480 0.000 0.000 0.237 44 M C -0.198 176.111 176.300 0.016 0.000 1.131 44 M CA 0.767 56.072 55.300 0.008 0.000 1.032 44 M CB 0.415 33.009 32.600 -0.010 0.000 1.513 44 M HN -0.165 nan 8.290 nan 0.000 0.488 45 D N 0.331 120.740 120.400 0.016 0.000 2.349 45 D HA 0.003 4.643 4.640 0.000 0.000 0.214 45 D C 1.260 177.594 176.300 0.057 0.000 1.063 45 D CA 0.428 54.450 54.000 0.037 0.000 0.847 45 D CB 0.372 41.182 40.800 0.017 0.000 0.933 45 D HN 0.312 nan 8.370 nan 0.000 0.513 46 E N -0.152 120.076 120.200 0.047 0.000 2.442 46 E HA 0.115 4.465 4.350 0.000 0.000 0.195 46 E C 1.384 178.021 176.600 0.062 0.000 1.030 46 E CA 0.075 56.506 56.400 0.052 0.000 0.869 46 E CB 0.589 30.312 29.700 0.037 0.000 0.857 46 E HN 0.211 nan 8.360 nan 0.000 0.505 47 A N 1.464 124.323 122.820 0.065 0.000 2.054 47 A HA -0.009 4.311 4.320 0.000 0.000 0.221 47 A C 2.077 179.721 177.584 0.101 0.000 1.587 47 A CA 0.436 52.515 52.037 0.071 0.000 0.664 47 A CB -0.360 18.674 19.000 0.058 0.000 1.248 47 A HN 0.083 nan 8.150 nan 0.000 0.527 48 E N -0.594 119.673 120.200 0.112 0.000 2.077 48 E HA -0.203 4.147 4.350 0.000 0.000 0.193 48 E C 1.728 178.466 176.600 0.230 0.000 0.989 48 E CA 1.070 57.560 56.400 0.150 0.000 0.800 48 E CB -0.069 29.719 29.700 0.146 0.000 0.746 48 E HN 0.465 nan 8.360 nan 0.000 0.452 49 Q N 0.384 120.326 119.800 0.237 0.000 2.482 49 Q HA -0.068 4.272 4.340 0.000 0.000 0.209 49 Q C 1.884 178.037 176.000 0.255 0.000 0.961 49 Q CA 0.122 56.118 55.803 0.321 0.000 0.945 49 Q CB 0.243 29.102 28.738 0.201 0.000 1.012 49 Q HN 0.275 nan 8.270 nan 0.000 0.515 50 L N -0.830 120.507 121.223 0.190 0.000 2.102 50 L HA -0.028 4.312 4.340 0.000 0.000 0.202 50 L C 1.969 178.920 176.870 0.135 0.000 1.076 50 L CA 1.114 56.038 54.840 0.140 0.000 0.761 50 L CB -0.570 41.552 42.059 0.104 0.000 0.921 50 L HN 0.144 nan 8.230 nan 0.000 0.444 51 F N -0.757 119.184 119.950 -0.015 0.000 2.147 51 F HA -0.343 4.184 4.527 0.000 0.000 0.301 51 F C 1.866 177.605 175.800 -0.101 0.000 1.084 51 F CA 1.824 59.762 58.000 -0.102 0.000 1.268 51 F CB -0.293 38.580 39.000 -0.211 0.000 1.009 51 F HN 0.165 nan 8.300 nan 0.000 0.486 52 Y N 0.283 120.607 120.300 0.040 0.000 2.314 52 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 52 Y C 2.484 178.325 175.900 -0.098 0.000 1.129 52 Y CA 1.376 59.444 58.100 -0.053 0.000 1.201 52 Y CB -0.664 37.881 38.460 0.140 0.000 0.999 52 Y HN 0.001 nan 8.280 nan 0.000 0.541 53 K N 0.355 120.820 120.400 0.109 0.000 2.228 53 K HA -0.096 4.224 4.320 0.000 0.000 0.202 53 K C 1.316 177.902 176.600 -0.024 0.000 1.051 53 K CA 0.699 57.015 56.287 0.049 0.000 0.960 53 K CB -0.078 32.463 32.500 0.068 0.000 0.743 53 K HN 0.350 nan 8.250 nan 0.000 0.458 54 N N 0.577 119.232 118.700 -0.075 0.000 2.250 54 N HA -0.060 4.680 4.740 0.000 0.000 0.181 54 N C 1.503 176.911 175.510 -0.169 0.000 1.017 54 N CA 0.991 53.978 53.050 -0.106 0.000 0.866 54 N CB 0.076 38.505 38.487 -0.096 0.000 0.985 54 N HN 0.168 nan 8.380 nan 0.000 0.429 55 A N 0.891 123.531 122.820 -0.300 0.000 2.206 55 A HA 0.176 4.496 4.320 0.000 0.000 0.211 55 A C 1.032 178.507 177.584 -0.180 0.000 1.158 55 A CA 1.586 53.438 52.037 -0.310 0.000 0.761 55 A CB -0.602 18.064 19.000 -0.558 0.000 0.801 55 A HN 0.431 nan 8.150 nan 0.000 0.473 56 E N -2.811 117.313 120.200 -0.126 0.000 2.791 56 E HA -0.188 4.162 4.350 0.000 0.000 0.271 56 E C 0.664 177.203 176.600 -0.102 0.000 1.044 56 E CA 1.808 58.159 56.400 -0.082 0.000 0.814 56 E CB -2.835 26.825 29.700 -0.068 0.000 1.400 56 E HN 2.111 nan 8.360 nan 0.000 0.423 57 T N 0.627 115.106 114.554 -0.126 0.000 2.902 57 T HA 0.458 4.808 4.350 0.000 0.000 0.301 57 T C 0.585 175.073 174.700 -0.352 0.000 1.012 57 T CA 0.925 62.874 62.100 -0.251 0.000 1.151 57 T CB 0.257 68.997 68.868 -0.213 0.000 0.946 57 T HN 0.379 nan 8.240 nan 0.000 0.542 72 E N 0.987 121.374 120.200 0.311 0.000 2.372 72 E HA 0.656 5.006 4.350 0.000 0.000 0.279 72 E C -1.958 174.830 176.600 0.314 0.000 0.946 72 E CA -0.787 55.797 56.400 0.306 0.000 0.769 72 E CB 1.789 31.598 29.700 0.181 0.000 1.230 72 E HN 0.688 nan 8.360 nan 0.000 0.442 73 L N 5.013 126.313 121.223 0.129 0.000 2.457 73 L HA 0.532 4.872 4.340 0.000 0.000 0.266 73 L C -1.423 175.442 176.870 -0.009 0.000 0.979 73 L CA -0.207 54.570 54.840 -0.104 0.000 0.857 73 L CB 1.054 42.753 42.059 -0.600 0.000 1.213 73 L HN 0.512 nan 8.230 nan 0.000 0.418 74 I N 5.130 125.733 120.570 0.055 0.000 2.336 74 I HA 0.444 4.614 4.170 0.000 0.000 0.292 74 I C -0.626 175.545 176.117 0.090 0.000 0.991 74 I CA -0.699 60.691 61.300 0.149 0.000 1.227 74 I CB 1.793 39.927 38.000 0.223 0.000 1.366 74 I HN 0.238 nan 8.210 nan 0.000 0.466 75 V N 6.522 126.502 119.914 0.109 0.000 2.357 75 V HA 0.531 4.651 4.120 0.000 0.000 0.284 75 V C 0.269 176.439 176.094 0.127 0.000 1.018 75 V CA -0.619 61.721 62.300 0.067 0.000 0.841 75 V CB 1.380 33.208 31.823 0.009 0.000 0.991 75 V HN 0.799 nan 8.190 nan 0.000 0.437 76 A N 6.963 129.841 122.820 0.096 0.000 2.289 76 A HA 0.828 5.148 4.320 0.000 0.000 0.298 76 A C -0.446 177.189 177.584 0.085 0.000 1.208 76 A CA -0.320 51.782 52.037 0.108 0.000 0.845 76 A CB 0.191 19.217 19.000 0.043 0.000 1.125 76 A HN 0.795 nan 8.150 nan 0.000 0.517 77 I N 3.820 124.455 120.570 0.108 0.000 2.420 77 I HA 0.321 4.491 4.170 0.000 0.000 0.282 77 I C 0.772 176.926 176.117 0.063 0.000 1.019 77 I CA -0.297 61.050 61.300 0.078 0.000 1.130 77 I CB 1.774 39.815 38.000 0.068 0.000 1.262 77 I HN 0.896 nan 8.210 nan 0.000 0.454 78 T N 1.366 115.948 114.554 0.046 0.000 1.594 78 T HA 0.618 4.968 4.350 0.000 0.000 0.179 78 T C 0.331 175.064 174.700 0.055 0.000 0.686 78 T CA -0.057 62.039 62.100 -0.006 0.000 1.183 78 T CB 0.948 69.767 68.868 -0.082 0.000 3.378 78 T HN 0.531 nan 8.240 nan 0.000 0.412 79 S N -0.455 115.332 115.700 0.145 0.000 2.727 79 S HA 0.520 4.990 4.470 0.000 0.000 0.278 79 S C -0.637 174.067 174.600 0.172 0.000 1.186 79 S CA -0.608 57.688 58.200 0.159 0.000 0.836 79 S CB 1.092 64.378 63.200 0.144 0.000 1.186 79 S HN 0.374 nan 8.310 nan 0.000 0.499 80 D N 0.568 121.029 120.400 0.102 0.000 2.271 80 D HA 0.230 4.870 4.640 0.000 0.000 0.206 80 D C -0.167 176.139 176.300 0.010 0.000 0.967 80 D CA 0.829 54.853 54.000 0.040 0.000 0.867 80 D CB 0.030 40.846 40.800 0.027 0.000 0.960 80 D HN 0.400 nan 8.370 nan 0.000 0.509 81 K N 0.373 120.808 120.400 0.057 0.000 2.205 81 K HA 0.501 4.821 4.320 0.000 0.000 0.279 81 K C 0.733 177.355 176.600 0.036 0.000 1.027 81 K CA -0.453 55.854 56.287 0.032 0.000 0.932 81 K CB 1.918 34.446 32.500 0.046 0.000 1.032 81 K HN -0.081 nan 8.250 nan 0.000 0.466 82 G N 1.458 110.241 108.800 -0.028 0.000 2.582 82 G HA2 0.258 4.218 3.960 0.000 0.000 0.232 82 G HA3 0.258 4.218 3.960 0.000 0.000 0.232 82 G C -0.147 174.778 174.900 0.041 0.000 1.458 82 G CA -0.760 44.330 45.100 -0.017 0.000 1.062 82 G HN 0.691 nan 8.290 nan 0.000 0.566 83 L N -1.402 119.839 121.223 0.031 0.000 3.548 83 L HA -0.228 4.112 4.340 0.000 0.000 0.443 83 L C 0.979 177.866 176.870 0.029 0.000 1.286 83 L CA 0.291 55.146 54.840 0.025 0.000 0.863 83 L CB -1.916 40.150 42.059 0.011 0.000 1.734 83 L HN 0.787 nan 8.230 nan 0.000 0.873 84 C N -4.402 114.927 119.300 0.049 0.000 4.260 84 C HA 0.688 5.148 4.460 0.000 0.000 0.363 84 C C 1.438 176.452 174.990 0.039 0.000 1.765 84 C CA 0.238 59.269 59.018 0.022 0.000 1.877 84 C CB 0.173 27.906 27.740 -0.013 0.000 3.089 84 C HN 1.461 nan 8.230 nan 0.000 0.652 85 G N 2.328 111.172 108.800 0.072 0.000 2.601 85 G HA2 -0.117 3.843 3.960 0.000 0.000 0.224 85 G HA3 -0.117 3.843 3.960 0.000 0.000 0.224 85 G C 0.669 175.640 174.900 0.118 0.000 1.171 85 G CA 0.661 45.812 45.100 0.086 0.000 1.009 85 G HN 1.340 nan 8.290 nan 0.000 0.589 86 S N 0.796 116.582 115.700 0.144 0.000 2.660 86 S HA 0.230 4.700 4.470 0.000 0.000 0.223 86 S C 2.150 176.874 174.600 0.207 0.000 0.963 86 S CA 0.827 59.126 58.200 0.165 0.000 0.932 86 S CB 0.026 63.312 63.200 0.143 0.000 0.775 86 S HN 0.586 nan 8.310 nan 0.000 0.531 87 I N 2.455 123.077 120.570 0.087 0.000 2.194 87 I HA -0.219 3.951 4.170 0.000 0.000 0.246 87 I C 2.108 178.099 176.117 -0.210 0.000 1.093 87 I CA 1.807 62.994 61.300 -0.189 0.000 1.355 87 I CB -1.194 36.519 38.000 -0.478 0.000 1.046 87 I HN 0.433 nan 8.210 nan 0.000 0.413 88 H N -0.351 118.729 119.070 0.016 0.000 2.465 88 H HA 0.007 4.563 4.556 0.000 0.000 0.289 88 H C 2.410 177.748 175.328 0.017 0.000 1.022 88 H CA 1.155 57.208 56.048 0.008 0.000 1.340 88 H CB -0.126 29.634 29.762 -0.003 0.000 1.437 88 H HN 0.317 nan 8.280 nan 0.000 0.539 89 S N 0.672 116.461 115.700 0.149 0.000 2.368 89 S HA -0.186 4.284 4.470 0.000 0.000 0.224 89 S C 1.906 176.540 174.600 0.058 0.000 1.029 89 S CA 1.010 59.261 58.200 0.085 0.000 0.988 89 S CB -0.144 63.100 63.200 0.075 0.000 0.838 89 S HN 0.434 nan 8.310 nan 0.000 0.462 90 Q N 0.145 119.997 119.800 0.087 0.000 2.123 90 Q HA 0.128 4.468 4.340 0.000 0.000 0.199 90 Q C 2.180 178.211 176.000 0.051 0.000 0.966 90 Q CA 1.040 56.887 55.803 0.073 0.000 0.845 90 Q CB -0.272 28.541 28.738 0.126 0.000 0.907 90 Q HN 0.474 nan 8.270 nan 0.000 0.439 91 L N 0.332 121.591 121.223 0.060 0.000 2.179 91 L HA 0.023 4.363 4.340 0.000 0.000 0.208 91 L C 2.104 178.937 176.870 -0.062 0.000 1.096 91 L CA 1.354 56.205 54.840 0.018 0.000 0.779 91 L CB -0.440 41.638 42.059 0.031 0.000 0.922 91 L HN 0.072 nan 8.230 nan 0.000 0.443 92 A N -0.783 122.012 122.820 -0.042 0.000 1.972 92 A HA -0.215 4.105 4.320 0.000 0.000 0.219 92 A C 2.286 179.784 177.584 -0.143 0.000 1.169 92 A CA 1.745 53.725 52.037 -0.094 0.000 0.635 92 A CB -0.425 18.548 19.000 -0.045 0.000 0.810 92 A HN 0.452 nan 8.150 nan 0.000 0.446 93 K N -0.611 119.736 120.400 -0.089 0.000 2.418 93 K HA 0.217 4.537 4.320 0.000 0.000 0.195 93 K C 1.975 178.512 176.600 -0.105 0.000 1.035 93 K CA 0.533 56.770 56.287 -0.084 0.000 1.003 93 K CB -0.054 32.425 32.500 -0.035 0.000 0.793 93 K HN 0.443 nan 8.250 nan 0.000 0.494 94 A N 0.781 123.515 122.820 -0.143 0.000 1.929 94 A HA -0.052 4.268 4.320 0.000 0.000 0.216 94 A C 1.773 179.087 177.584 -0.449 0.000 1.176 94 A CA 0.833 52.751 52.037 -0.198 0.000 0.628 94 A CB -0.100 18.821 19.000 -0.131 0.000 0.816 94 A HN 0.071 nan 8.150 nan 0.000 0.444 95 V N -0.147 119.451 119.914 -0.527 0.000 3.570 95 V HA 0.027 4.147 4.120 0.000 0.000 0.293 95 V C 1.747 177.647 176.094 -0.323 0.000 1.237 95 V CA 1.090 63.081 62.300 -0.514 0.000 1.226 95 V CB -1.490 30.067 31.823 -0.444 0.000 1.028 95 V HN 0.505 nan 8.190 nan 0.000 0.430 96 R N -0.551 119.823 120.500 -0.210 0.000 2.756 96 R HA 0.278 4.619 4.340 0.000 0.000 0.170 96 R C 2.214 178.495 176.300 -0.033 0.000 0.800 96 R CA -0.219 55.828 56.100 -0.090 0.000 1.052 96 R CB 0.077 30.338 30.300 -0.064 0.000 1.437 96 R HN 0.272 nan 8.270 nan 0.000 0.607 97 R N 0.121 120.604 120.500 -0.029 0.000 2.119 97 R HA -0.023 4.317 4.340 0.000 0.000 0.222 97 R C 0.805 177.135 176.300 0.051 0.000 1.088 97 R CA 1.063 57.170 56.100 0.012 0.000 0.984 97 R CB -0.111 30.201 30.300 0.021 0.000 0.884 97 R HN 0.184 nan 8.270 nan 0.000 0.447 98 H N -0.191 118.862 119.070 -0.029 0.000 2.640 98 H HA 0.197 4.753 4.556 0.000 0.000 0.312 98 H C 0.477 175.804 175.328 -0.002 0.000 1.110 98 H CA 0.004 56.075 56.048 0.040 0.000 1.098 98 H CB 0.113 29.998 29.762 0.205 0.000 1.485 98 H HN -0.018 nan 8.280 nan 0.000 0.526 99 L N -0.780 120.422 121.223 -0.035 0.000 3.217 99 L HA 0.227 4.567 4.340 0.000 0.000 0.288 99 L C 0.753 177.616 176.870 -0.011 0.000 1.202 99 L CA 0.153 54.980 54.840 -0.023 0.000 1.027 99 L CB 0.456 42.508 42.059 -0.012 0.000 1.427 99 L HN 0.182 nan 8.230 nan 0.000 0.600 100 N N -0.123 118.560 118.700 -0.030 0.000 2.463 100 N HA -0.037 4.703 4.740 0.000 0.000 0.181 100 N C 0.610 176.089 175.510 -0.052 0.000 1.078 100 N CA 0.666 53.701 53.050 -0.025 0.000 0.902 100 N CB 0.225 38.703 38.487 -0.015 0.000 0.970 100 N HN 0.287 nan 8.380 nan 0.000 0.451 101 D N 0.080 120.415 120.400 -0.109 0.000 2.271 101 D HA -0.002 4.638 4.640 0.000 0.000 0.206 101 D C 0.290 176.541 176.300 -0.081 0.000 0.967 101 D CA 0.797 54.717 54.000 -0.133 0.000 0.867 101 D CB 0.454 41.077 40.800 -0.295 0.000 0.960 101 D HN 0.193 nan 8.370 nan 0.000 0.509 102 Q N 0.340 120.106 119.800 -0.057 0.000 2.709 102 Q HA 0.218 4.558 4.340 0.000 0.000 0.232 102 Q C -2.793 173.221 176.000 0.023 0.000 0.856 102 Q CA -1.489 54.313 55.803 -0.002 0.000 0.788 102 Q CB 2.390 31.143 28.738 0.025 0.000 1.386 102 Q HN -0.080 nan 8.270 nan 0.000 0.453 103 P HA 0.082 nan 4.420 nan 0.000 0.274 103 P C -0.574 176.755 177.300 0.047 0.000 1.246 103 P CA 0.237 63.360 63.100 0.039 0.000 0.795 103 P CB 0.478 32.189 31.700 0.017 0.000 1.006 104 N N -2.069 116.666 118.700 0.058 0.000 2.693 104 N HA -0.214 4.526 4.740 0.000 0.000 0.249 104 N C -0.576 174.983 175.510 0.081 0.000 1.119 104 N CA 0.932 54.019 53.050 0.062 0.000 0.717 104 N CB -2.264 36.244 38.487 0.036 0.000 1.071 104 N HN 0.576 nan 8.380 nan 0.000 0.555 105 A N -0.212 122.664 122.820 0.093 0.000 2.401 105 A HA 0.345 4.665 4.320 0.000 0.000 0.259 105 A C 0.243 177.893 177.584 0.111 0.000 1.103 105 A CA -0.301 51.802 52.037 0.110 0.000 0.789 105 A CB 0.418 19.485 19.000 0.112 0.000 1.035 105 A HN 0.409 nan 8.150 nan 0.000 0.491 106 D N 1.166 121.646 120.400 0.133 0.000 2.399 106 D HA 0.359 4.999 4.640 0.000 0.000 0.241 106 D C 0.014 176.351 176.300 0.061 0.000 1.133 106 D CA 0.824 54.893 54.000 0.115 0.000 0.890 106 D CB 0.870 41.779 40.800 0.182 0.000 1.201 106 D HN 0.504 nan 8.370 nan 0.000 0.432 107 I N -1.189 119.408 120.570 0.046 0.000 2.478 107 I HA 0.357 4.527 4.170 0.000 0.000 0.287 107 I C -0.770 175.356 176.117 0.015 0.000 1.042 107 I CA -1.087 60.229 61.300 0.025 0.000 1.067 107 I CB 1.739 39.750 38.000 0.018 0.000 1.233 107 I HN -0.152 nan 8.210 nan 0.000 0.431 108 V N 4.200 124.117 119.914 0.005 0.000 2.384 108 V HA 0.430 4.550 4.120 0.000 0.000 0.287 108 V C 0.527 176.628 176.094 0.013 0.000 1.020 108 V CA -0.330 61.972 62.300 0.003 0.000 0.850 108 V CB 1.812 33.626 31.823 -0.016 0.000 0.987 108 V HN 0.908 nan 8.190 nan 0.000 0.436 109 T N 3.218 117.781 114.554 0.014 0.000 2.795 109 T HA 0.774 5.124 4.350 0.000 0.000 0.282 109 T C -0.548 174.165 174.700 0.021 0.000 0.980 109 T CA -0.420 61.693 62.100 0.021 0.000 1.012 109 T CB 1.065 69.945 68.868 0.020 0.000 0.936 109 T HN 0.367 nan 8.240 nan 0.000 0.457 110 I N 2.700 123.287 120.570 0.028 0.000 2.382 110 I HA 0.632 4.802 4.170 0.000 0.000 0.285 110 I C 0.566 176.709 176.117 0.044 0.000 1.007 110 I CA -0.287 61.028 61.300 0.026 0.000 1.142 110 I CB 1.174 39.182 38.000 0.014 0.000 1.289 110 I HN 1.181 nan 8.210 nan 0.000 0.453 111 G N 4.273 113.100 108.800 0.045 0.000 3.326 111 G HA2 -0.130 3.830 3.960 0.000 0.000 0.681 111 G HA3 -0.130 3.830 3.960 0.000 0.000 0.681 111 G C -0.231 174.699 174.900 0.050 0.000 1.255 111 G CA -0.830 44.311 45.100 0.068 0.000 0.976 111 G HN 0.554 nan 8.290 nan 0.000 0.563 112 D N 0.760 121.176 120.400 0.027 0.000 2.117 112 D HA -0.065 4.575 4.640 0.000 0.000 0.197 112 D C 2.295 178.582 176.300 -0.023 0.000 0.987 112 D CA 0.907 54.906 54.000 -0.001 0.000 0.829 112 D CB 0.218 41.009 40.800 -0.014 0.000 0.961 112 D HN 0.426 nan 8.370 nan 0.000 0.460 113 K N 0.183 120.544 120.400 -0.064 0.000 2.574 113 K HA -0.003 4.317 4.320 0.000 0.000 0.193 113 K C 1.640 178.217 176.600 -0.039 0.000 1.035 113 K CA 0.078 56.250 56.287 -0.191 0.000 0.982 113 K CB 0.230 32.315 32.500 -0.692 0.000 0.795 113 K HN 0.306 nan 8.250 nan 0.000 0.491 114 I N -0.433 120.175 120.570 0.063 0.000 4.323 114 I HA -0.061 4.109 4.170 0.000 0.000 0.328 114 I C 2.046 178.177 176.117 0.024 0.000 1.310 114 I CA 0.124 61.466 61.300 0.070 0.000 1.186 114 I CB 0.282 38.342 38.000 0.101 0.000 1.130 114 I HN -0.082 nan 8.210 nan 0.000 0.411 115 K N 1.183 121.593 120.400 0.017 0.000 2.147 115 K HA -0.116 4.204 4.320 0.000 0.000 0.205 115 K C 1.036 177.639 176.600 0.004 0.000 1.049 115 K CA 1.556 57.848 56.287 0.009 0.000 0.936 115 K CB -0.007 32.498 32.500 0.009 0.000 0.722 115 K HN 0.258 nan 8.250 nan 0.000 0.446 127 K N 2.542 122.971 120.400 0.047 0.000 2.015 127 K HA 0.307 4.627 4.320 0.000 0.000 0.215 127 K C -0.119 176.503 176.600 0.036 0.000 1.027 127 K CA 0.994 57.310 56.287 0.048 0.000 0.960 127 K CB 0.083 32.617 32.500 0.057 0.000 0.798 127 K HN 0.397 nan 8.250 nan 0.000 0.447 128 L N -0.000 121.239 121.223 0.028 0.000 2.354 128 L HA 0.366 4.706 4.340 0.000 0.000 0.269 128 L C -0.692 176.188 176.870 0.016 0.000 1.005 128 L CA -0.203 54.650 54.840 0.022 0.000 0.819 128 L CB 2.084 44.155 42.059 0.021 0.000 1.311 128 L HN 0.131 nan 8.230 nan 0.000 0.423 129 S N 3.245 118.953 115.700 0.015 0.000 2.600 129 S HA 0.882 5.352 4.470 0.000 0.000 0.300 129 S C -1.187 173.418 174.600 0.010 0.000 1.087 129 S CA -0.437 57.770 58.200 0.012 0.000 0.965 129 S CB 1.209 64.417 63.200 0.013 0.000 1.089 129 S HN 0.545 nan 8.310 nan 0.000 0.496 130 I N 3.034 123.609 120.570 0.009 0.000 2.752 130 I HA 0.507 4.677 4.170 0.000 0.000 0.295 130 I C -0.898 175.223 176.117 0.008 0.000 1.219 130 I CA -0.219 61.084 61.300 0.006 0.000 1.030 130 I CB 2.393 40.393 38.000 0.001 0.000 1.259 130 I HN 0.939 nan 8.210 nan 0.000 0.423 131 N N 2.690 121.393 118.700 0.006 0.000 3.278 131 N HA 0.759 5.499 4.740 0.000 0.000 0.307 131 N C 0.066 175.579 175.510 0.006 0.000 1.551 131 N CA -0.301 52.754 53.050 0.009 0.000 0.794 131 N CB 1.006 39.498 38.487 0.008 0.000 1.770 131 N HN 0.848 nan 8.380 nan 0.000 0.612 132 G N -1.140 107.665 108.800 0.008 0.000 2.182 132 G HA2 -0.195 3.765 3.960 0.000 0.000 0.248 132 G HA3 -0.195 3.765 3.960 0.000 0.000 0.248 132 G C 0.007 174.911 174.900 0.006 0.000 1.042 132 G CA 0.859 45.963 45.100 0.006 0.000 0.775 132 G HN 0.778 nan 8.290 nan 0.000 0.501 133 I N -2.577 118.001 120.570 0.014 0.000 5.802 133 I HA 0.685 4.855 4.170 0.000 0.000 0.233 133 I C 2.259 178.394 176.117 0.030 0.000 0.873 133 I CA 0.429 61.736 61.300 0.012 0.000 1.955 133 I CB -0.917 37.088 38.000 0.008 0.000 1.439 133 I HN 0.148 nan 8.210 nan 0.000 0.475 134 G N 0.776 109.614 108.800 0.063 0.000 3.311 134 G HA2 -0.176 3.784 3.960 0.000 0.000 0.207 134 G HA3 -0.176 3.784 3.960 0.000 0.000 0.207 134 G C 1.165 176.172 174.900 0.178 0.000 1.195 134 G CA 0.799 45.980 45.100 0.136 0.000 1.429 134 G HN 0.441 nan 8.290 nan 0.000 0.523 135 K N 0.130 120.593 120.400 0.106 0.000 1.991 135 K HA -0.007 4.313 4.320 0.000 0.000 0.207 135 K C 0.626 177.309 176.600 0.139 0.000 1.045 135 K CA 1.053 57.401 56.287 0.101 0.000 0.937 135 K CB 0.069 32.599 32.500 0.050 0.000 0.720 135 K HN 0.326 nan 8.250 nan 0.000 0.438 136 D N 0.041 120.478 120.400 0.062 0.000 2.423 136 D HA 0.359 4.999 4.640 0.000 0.000 0.255 136 D C -0.704 175.501 176.300 -0.160 0.000 1.174 136 D CA -0.097 53.909 54.000 0.011 0.000 1.008 136 D CB 0.734 41.513 40.800 -0.035 0.000 1.101 136 D HN 0.368 nan 8.370 nan 0.000 0.516 137 A N 0.805 123.450 122.820 -0.292 0.000 2.483 137 A HA 0.373 4.693 4.320 0.000 0.000 0.238 137 A C -1.987 175.305 177.584 -0.487 0.000 1.070 137 A CA -0.723 50.889 52.037 -0.708 0.000 0.770 137 A CB -0.542 18.236 19.000 -0.369 0.000 1.008 137 A HN 0.433 nan 8.150 nan 0.000 0.497 138 P HA 0.367 nan 4.420 nan 0.000 0.274 138 P C -0.246 176.931 177.300 -0.205 0.000 1.237 138 P CA 0.028 62.951 63.100 -0.295 0.000 0.793 138 P CB 1.069 32.610 31.700 -0.266 0.000 0.977 139 T N -4.435 110.031 114.554 -0.146 0.000 2.864 139 T HA 0.572 4.922 4.350 0.000 0.000 0.289 139 T C 1.274 175.915 174.700 -0.099 0.000 1.082 139 T CA -0.533 61.500 62.100 -0.112 0.000 1.009 139 T CB 0.327 69.141 68.868 -0.089 0.000 1.234 139 T HN 0.198 nan 8.240 nan 0.000 0.526 140 F N -0.328 119.571 119.950 -0.084 0.000 2.186 140 F HA 0.049 4.576 4.527 0.000 0.000 0.299 140 F C 2.627 178.389 175.800 -0.063 0.000 1.090 140 F CA 1.848 59.800 58.000 -0.079 0.000 1.307 140 F CB -1.470 37.490 39.000 -0.066 0.000 1.019 140 F HN 0.807 nan 8.300 nan 0.000 0.489 141 Q N -0.173 119.596 119.800 -0.052 0.000 2.045 141 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 141 Q C 2.051 178.024 176.000 -0.046 0.000 0.991 141 Q CA 2.563 58.342 55.803 -0.041 0.000 0.851 141 Q CB -0.711 28.005 28.738 -0.036 0.000 0.911 141 Q HN 0.770 nan 8.270 nan 0.000 0.418 142 E N -1.074 119.093 120.200 -0.056 0.000 2.023 142 E HA -0.217 4.133 4.350 0.000 0.000 0.196 142 E C 2.036 178.598 176.600 -0.062 0.000 1.003 142 E CA 1.311 57.676 56.400 -0.057 0.000 0.809 142 E CB -0.348 29.310 29.700 -0.070 0.000 0.755 142 E HN 0.321 nan 8.360 nan 0.000 0.449 143 S N -0.466 115.186 115.700 -0.079 0.000 2.359 143 S HA -0.276 4.194 4.470 0.000 0.000 0.222 143 S C 1.998 176.548 174.600 -0.083 0.000 1.038 143 S CA 1.591 59.737 58.200 -0.091 0.000 1.051 143 S CB -0.435 62.697 63.200 -0.114 0.000 0.944 143 S HN 0.449 nan 8.310 nan 0.000 0.433 144 A N 0.685 123.460 122.820 -0.074 0.000 1.908 144 A HA -0.037 4.283 4.320 0.000 0.000 0.218 144 A C 2.068 179.625 177.584 -0.044 0.000 1.181 144 A CA 1.545 53.547 52.037 -0.060 0.000 0.627 144 A CB -0.774 18.202 19.000 -0.040 0.000 0.818 144 A HN 0.503 nan 8.150 nan 0.000 0.445 145 L N -0.374 120.827 121.223 -0.038 0.000 2.201 145 L HA -0.090 4.250 4.340 0.000 0.000 0.212 145 L C 2.221 179.075 176.870 -0.027 0.000 1.105 145 L CA 1.257 56.081 54.840 -0.027 0.000 0.775 145 L CB -0.410 41.635 42.059 -0.024 0.000 0.913 145 L HN 0.429 nan 8.230 nan 0.000 0.440 146 I N -1.428 119.120 120.570 -0.037 0.000 2.333 146 I HA -0.186 3.984 4.170 0.000 0.000 0.246 146 I C 2.538 178.632 176.117 -0.039 0.000 1.106 146 I CA 0.963 62.242 61.300 -0.035 0.000 1.411 146 I CB -0.594 37.381 38.000 -0.042 0.000 1.082 146 I HN 0.157 nan 8.210 nan 0.000 0.420 147 A N 0.255 123.042 122.820 -0.056 0.000 1.972 147 A HA -0.272 4.048 4.320 0.000 0.000 0.219 147 A C 2.140 179.701 177.584 -0.038 0.000 1.169 147 A CA 1.892 53.888 52.037 -0.068 0.000 0.635 147 A CB -0.684 18.253 19.000 -0.105 0.000 0.810 147 A HN 0.471 nan 8.150 nan 0.000 0.446 148 D N -0.128 120.257 120.400 -0.025 0.000 2.104 148 D HA -0.184 4.456 4.640 0.000 0.000 0.194 148 D C 1.393 177.697 176.300 0.008 0.000 0.994 148 D CA 1.396 55.394 54.000 -0.004 0.000 0.830 148 D CB 0.030 40.828 40.800 -0.004 0.000 0.959 148 D HN 0.264 nan 8.370 nan 0.000 0.452 149 K N 0.229 120.631 120.400 0.003 0.000 2.228 149 K HA -0.043 4.277 4.320 0.000 0.000 0.202 149 K C 2.112 178.723 176.600 0.019 0.000 1.051 149 K CA 0.021 56.315 56.287 0.012 0.000 0.960 149 K CB -0.413 32.090 32.500 0.006 0.000 0.743 149 K HN 0.199 nan 8.250 nan 0.000 0.458 150 L N 0.629 121.857 121.223 0.008 0.000 2.456 150 L HA -0.038 4.302 4.340 0.000 0.000 0.224 150 L C 1.795 178.698 176.870 0.056 0.000 1.148 150 L CA 1.147 55.995 54.840 0.014 0.000 0.825 150 L CB -0.305 41.742 42.059 -0.020 0.000 0.937 150 L HN 0.054 nan 8.230 nan 0.000 0.450 151 L N -3.470 117.786 121.223 0.056 0.000 2.672 151 L HA 0.147 4.487 4.340 0.000 0.000 0.236 151 L C 2.009 178.924 176.870 0.075 0.000 1.092 151 L CA -0.009 54.884 54.840 0.089 0.000 0.887 151 L CB 0.090 42.200 42.059 0.086 0.000 1.168 151 L HN 0.001 nan 8.230 nan 0.000 0.502 152 S N 0.015 115.747 115.700 0.054 0.000 2.303 152 S HA -0.113 4.357 4.470 0.000 0.000 0.207 152 S C 1.700 176.331 174.600 0.052 0.000 1.025 152 S CA 1.234 59.461 58.200 0.046 0.000 0.953 152 S CB -0.137 63.083 63.200 0.032 0.000 0.932 152 S HN 0.216 nan 8.310 nan 0.000 0.472 153 V N 1.981 121.923 119.914 0.048 0.000 2.302 153 V HA -0.039 4.081 4.120 0.000 0.000 0.243 153 V C 2.101 178.239 176.094 0.073 0.000 1.036 153 V CA 1.397 63.728 62.300 0.052 0.000 1.020 153 V CB -0.477 31.370 31.823 0.041 0.000 0.657 153 V HN 0.366 nan 8.190 nan 0.000 0.453 154 M N 1.149 120.796 119.600 0.078 0.000 2.149 154 M HA -0.064 4.416 4.480 0.000 0.000 0.261 154 M C 1.179 177.589 176.300 0.182 0.000 1.064 154 M CA 1.861 57.227 55.300 0.110 0.000 1.102 154 M CB -1.116 31.521 32.600 0.063 0.000 1.369 154 M HN 0.749 nan 8.290 nan 0.000 0.408 155 K N 0.409 120.903 120.400 0.156 0.000 4.040 155 K HA -0.204 4.116 4.320 0.000 0.000 0.279 155 K C 0.277 177.057 176.600 0.300 0.000 0.890 155 K CA 0.796 57.194 56.287 0.186 0.000 0.782 155 K CB -2.273 30.307 32.500 0.134 0.000 1.613 155 K HN 0.324 nan 8.250 nan 0.000 0.440 156 A N 1.550 124.546 122.820 0.293 0.000 2.121 156 A HA 0.052 4.372 4.320 0.000 0.000 0.218 156 A C 2.313 180.157 177.584 0.432 0.000 1.154 156 A CA 1.448 53.699 52.037 0.357 0.000 0.679 156 A CB -0.319 18.799 19.000 0.197 0.000 0.795 156 A HN 0.882 nan 8.150 nan 0.000 0.458 157 G N -0.175 108.807 108.800 0.303 0.000 2.501 157 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 157 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 157 G C 1.404 176.278 174.900 -0.043 0.000 1.114 157 G CA 1.647 46.746 45.100 -0.001 0.000 0.757 157 G HN 0.688 nan 8.290 nan 0.000 0.559 158 T N -3.092 111.510 114.554 0.081 0.000 3.107 158 T HA 0.284 4.634 4.350 0.000 0.000 0.249 158 T C 0.255 174.911 174.700 -0.073 0.000 1.096 158 T CA -0.483 61.603 62.100 -0.025 0.000 1.012 158 T CB -0.170 68.655 68.868 -0.071 0.000 0.977 158 T HN 0.134 nan 8.240 nan 0.000 0.527 159 Y N 2.088 122.386 120.300 -0.004 0.000 2.313 159 Y HA 0.381 4.932 4.550 0.000 0.000 0.332 159 Y C -1.616 174.292 175.900 0.014 0.000 1.071 159 Y CA -2.443 55.670 58.100 0.022 0.000 1.169 159 Y CB 1.596 40.091 38.460 0.058 0.000 1.192 159 Y HN 0.006 nan 8.280 nan 0.000 0.487 160 P HA -0.043 nan 4.420 nan 0.000 0.231 160 P C -0.490 176.896 177.300 0.143 0.000 1.168 160 P CA 0.899 64.063 63.100 0.108 0.000 0.779 160 P CB 0.502 32.244 31.700 0.070 0.000 0.844 161 K N 0.522 121.030 120.400 0.179 0.000 2.729 161 K HA 0.305 4.626 4.320 0.000 0.000 0.269 161 K C -1.453 175.224 176.600 0.128 0.000 1.065 161 K CA -0.381 55.993 56.287 0.145 0.000 1.000 161 K CB 0.718 33.296 32.500 0.130 0.000 1.283 161 K HN -0.125 nan 8.250 nan 0.000 0.491 162 I N 2.328 122.943 120.570 0.076 0.000 2.321 162 I HA 0.271 4.441 4.170 0.000 0.000 0.291 162 I C -0.221 175.868 176.117 -0.047 0.000 0.998 162 I CA -0.689 60.619 61.300 0.014 0.000 1.227 162 I CB 1.973 39.995 38.000 0.036 0.000 1.368 162 I HN 0.382 nan 8.210 nan 0.000 0.466 163 S N 6.707 122.390 115.700 -0.029 0.000 2.519 163 S HA 0.567 5.037 4.470 0.000 0.000 0.309 163 S C -0.272 174.295 174.600 -0.055 0.000 1.100 163 S CA -0.574 57.577 58.200 -0.083 0.000 1.059 163 S CB 1.211 64.386 63.200 -0.041 0.000 1.008 163 S HN 0.296 nan 8.310 nan 0.000 0.478 164 I N 3.563 124.056 120.570 -0.128 0.000 2.325 164 I HA 0.350 4.520 4.170 0.000 0.000 0.291 164 I C -0.718 175.367 176.117 -0.053 0.000 1.019 164 I CA -0.242 61.033 61.300 -0.041 0.000 1.302 164 I CB -0.075 37.885 38.000 -0.067 0.000 1.401 164 I HN 0.468 nan 8.210 nan 0.000 0.485 165 F N 7.710 127.698 119.950 0.064 0.000 2.404 165 F HA 0.474 5.001 4.527 0.000 0.000 0.354 165 F C 0.214 176.088 175.800 0.123 0.000 1.122 165 F CA -0.216 57.815 58.000 0.051 0.000 1.080 165 F CB 0.972 39.967 39.000 -0.008 0.000 1.131 165 F HN 0.457 nan 8.300 nan 0.000 0.471 166 Y N 1.135 121.493 120.300 0.098 0.000 2.728 166 Y HA 0.577 5.127 4.550 0.000 0.000 0.330 166 Y C -1.596 174.337 175.900 0.056 0.000 1.234 166 Y CA -1.758 56.367 58.100 0.042 0.000 1.070 166 Y CB 1.012 39.461 38.460 -0.018 0.000 1.300 166 Y HN 0.316 nan 8.280 nan 0.000 0.467 167 N N 1.631 120.338 118.700 0.012 0.000 2.417 167 N HA 0.183 4.923 4.740 0.000 0.000 0.274 167 N C -1.860 173.674 175.510 0.040 0.000 0.987 167 N CA -0.447 52.572 53.050 -0.052 0.000 0.912 167 N CB 1.573 39.972 38.487 -0.146 0.000 1.177 167 N HN 0.700 nan 8.380 nan 0.000 0.490 168 D N 2.130 122.515 120.400 -0.025 0.000 2.325 168 D HA 0.178 4.818 4.640 0.000 0.000 0.251 168 D C -2.157 174.233 176.300 0.150 0.000 1.196 168 D CA -1.541 52.525 54.000 0.110 0.000 0.866 168 D CB 0.968 41.783 40.800 0.025 0.000 1.101 168 D HN 0.234 nan 8.370 nan 0.000 0.476 169 P HA 0.033 nan 4.420 nan 0.000 0.266 169 P C 0.587 177.939 177.300 0.087 0.000 1.586 169 P CA -0.278 62.884 63.100 0.103 0.000 1.088 169 P CB 0.916 32.648 31.700 0.053 0.000 1.584 170 V N 1.370 121.339 119.914 0.092 0.000 2.488 170 V HA -0.086 4.034 4.120 0.000 0.000 0.246 170 V C 1.576 177.699 176.094 0.048 0.000 1.046 170 V CA 1.206 63.541 62.300 0.058 0.000 1.053 170 V CB -0.837 31.011 31.823 0.042 0.000 0.679 170 V HN 0.374 nan 8.190 nan 0.000 0.458 175 F N 0.513 120.446 119.950 -0.028 0.000 2.712 175 F HA 1.003 5.530 4.527 0.000 0.000 0.367 175 F C -0.368 175.408 175.800 -0.041 0.000 1.132 175 F CA -1.107 56.874 58.000 -0.032 0.000 1.066 175 F CB 0.731 39.709 39.000 -0.037 0.000 1.416 175 F HN 0.159 nan 8.300 nan 0.000 0.515 176 E N 0.981 121.293 120.200 0.186 0.000 2.244 176 E HA 0.477 4.827 4.350 0.000 0.000 0.260 176 E C -2.866 173.804 176.600 0.117 0.000 0.884 176 E CA -2.635 53.768 56.400 0.006 0.000 0.777 176 E CB 1.952 31.645 29.700 -0.012 0.000 1.197 176 E HN 0.243 nan 8.360 nan 0.000 0.416 177 P HA 0.114 nan 4.420 nan 0.000 0.265 177 P C -0.804 176.437 177.300 -0.099 0.000 1.222 177 P CA 0.178 63.309 63.100 0.051 0.000 0.767 177 P CB 1.055 32.789 31.700 0.058 0.000 0.801 178 S N 2.044 117.551 115.700 -0.322 0.000 2.766 178 S HA 0.601 5.071 4.470 0.000 0.000 0.307 178 S C -0.586 173.649 174.600 -0.608 0.000 1.121 178 S CA -0.594 57.267 58.200 -0.564 0.000 0.980 178 S CB 1.440 64.034 63.200 -1.010 0.000 1.159 178 S HN 0.454 nan 8.310 nan 0.000 0.546 179 E N 0.323 120.184 120.200 -0.566 0.000 2.407 179 E HA 0.514 4.864 4.350 0.000 0.000 0.279 179 E C -2.241 174.175 176.600 -0.307 0.000 1.012 179 E CA -0.694 55.314 56.400 -0.653 0.000 0.800 179 E CB 1.338 30.510 29.700 -0.880 0.000 1.276 179 E HN 0.635 nan 8.360 nan 0.000 0.452 180 K N 1.214 121.424 120.400 -0.317 0.000 2.609 180 K HA 0.402 4.722 4.320 0.000 0.000 0.261 180 K C -3.220 173.198 176.600 -0.302 0.000 0.945 180 K CA -1.453 54.695 56.287 -0.232 0.000 0.898 180 K CB 1.623 34.056 32.500 -0.111 0.000 1.349 180 K HN 0.139 nan 8.250 nan 0.000 0.420 181 P HA 0.368 nan 4.420 nan 0.000 0.287 181 P C -0.531 176.405 177.300 -0.605 0.000 1.270 181 P CA -0.764 62.074 63.100 -0.436 0.000 0.844 181 P CB 0.684 32.125 31.700 -0.432 0.000 1.068 182 I N 3.018 123.364 120.570 -0.374 0.000 2.291 182 I HA 0.209 4.380 4.170 0.000 0.000 0.290 182 I C 0.078 176.133 176.117 -0.103 0.000 1.050 182 I CA -0.481 60.672 61.300 -0.246 0.000 1.245 182 I CB -0.679 37.283 38.000 -0.064 0.000 1.405 182 I HN 0.203 nan 8.210 nan 0.000 0.478 183 F N 5.782 125.782 119.950 0.083 0.000 2.504 183 F HA 0.090 4.617 4.527 0.000 0.000 0.369 183 F C 1.198 177.155 175.800 0.261 0.000 1.082 183 F CA -0.504 57.570 58.000 0.123 0.000 1.216 183 F CB -0.108 38.928 39.000 0.060 0.000 1.108 183 F HN 0.528 nan 8.300 nan 0.000 0.554 184 N N 1.893 120.773 118.700 0.299 0.000 2.317 184 N HA 0.237 4.978 4.740 0.000 0.000 0.245 184 N C 0.857 176.256 175.510 -0.186 0.000 1.294 184 N CA 0.026 53.032 53.050 -0.072 0.000 0.924 184 N CB 0.185 38.608 38.487 -0.106 0.000 1.186 184 N HN 0.559 nan 8.380 nan 0.000 0.495 185 A N -0.845 121.601 122.820 -0.624 0.000 2.131 185 A HA -0.155 4.165 4.320 0.000 0.000 0.220 185 A C 1.915 179.451 177.584 -0.079 0.000 1.158 185 A CA 1.164 53.020 52.037 -0.302 0.000 0.665 185 A CB -0.593 18.192 19.000 -0.359 0.000 0.795 185 A HN 0.645 nan 8.150 nan 0.000 0.460 186 K N -0.700 119.658 120.400 -0.071 0.000 2.308 186 K HA 0.030 4.350 4.320 0.000 0.000 0.197 186 K C -0.005 176.609 176.600 0.023 0.000 1.049 186 K CA 0.529 56.807 56.287 -0.016 0.000 0.991 186 K CB 0.099 32.584 32.500 -0.025 0.000 0.836 186 K HN 0.351 nan 8.250 nan 0.000 0.500 187 T N 2.352 116.936 114.554 0.050 0.000 3.826 187 T HA 0.130 4.480 4.350 0.000 0.000 0.239 187 T C -0.055 174.683 174.700 0.064 0.000 1.007 187 T CA 0.320 62.453 62.100 0.056 0.000 1.171 187 T CB -0.514 68.405 68.868 0.086 0.000 1.153 187 T HN -0.014 nan 8.240 nan 0.000 0.854 188 I N 2.267 122.865 120.570 0.045 0.000 2.698 188 I HA 0.265 4.435 4.170 0.000 0.000 0.276 188 I C 0.656 176.783 176.117 0.017 0.000 1.166 188 I CA -0.116 61.215 61.300 0.053 0.000 1.101 188 I CB 1.497 39.544 38.000 0.078 0.000 1.305 188 I HN 0.170 nan 8.210 nan 0.000 0.526 189 E N 3.009 123.202 120.200 -0.011 0.000 2.451 189 E HA 0.237 4.587 4.350 0.000 0.000 0.194 189 E C 0.273 176.852 176.600 -0.035 0.000 1.027 189 E CA -0.001 56.385 56.400 -0.025 0.000 0.914 189 E CB 0.073 29.748 29.700 -0.041 0.000 1.054 189 E HN 0.492 nan 8.360 nan 0.000 0.461 201 T N -2.348 112.211 114.554 0.010 0.000 2.235 201 T HA 0.798 5.149 4.350 0.000 0.000 0.194 201 T C 1.305 176.003 174.700 -0.003 0.000 0.754 201 T CA 2.238 64.337 62.100 -0.002 0.000 1.547 201 T CB 0.078 68.947 68.868 0.001 0.000 3.195 201 T HN 0.912 nan 8.240 nan 0.000 0.408 202 D N -2.107 118.292 120.400 -0.002 0.000 2.168 202 D HA 0.577 5.217 4.640 0.000 0.000 0.075 202 D C 1.265 177.566 176.300 0.001 0.000 1.480 202 D CA 1.201 55.200 54.000 -0.001 0.000 1.128 202 D CB -0.633 40.163 40.800 -0.006 0.000 2.785 202 D HN 1.173 nan 8.370 nan 0.000 0.205 203 A N -1.083 121.737 122.820 -0.000 0.000 2.530 203 A HA 0.419 4.739 4.320 0.000 0.000 0.214 203 A C 0.075 177.662 177.584 0.005 0.000 1.352 203 A CA 0.523 52.562 52.037 0.003 0.000 1.035 203 A CB 0.729 19.730 19.000 0.002 0.000 1.296 203 A HN 0.249 nan 8.150 nan 0.000 0.563 204 N N 0.119 118.820 118.700 0.001 0.000 2.726 204 N HA 0.369 5.109 4.740 0.000 0.000 0.253 204 N C -0.205 175.304 175.510 -0.002 0.000 1.530 204 N CA 0.231 53.283 53.050 0.003 0.000 0.772 204 N CB 1.709 40.196 38.487 0.000 0.000 1.220 204 N HN -0.004 nan 8.380 nan 0.000 0.508 205 V N 0.686 120.604 119.914 0.007 0.000 3.480 205 V HA 0.136 4.256 4.120 0.000 0.000 0.263 205 V C -1.074 175.044 176.094 0.040 0.000 1.442 205 V CA 0.024 62.325 62.300 0.001 0.000 1.053 205 V CB 0.655 32.465 31.823 -0.021 0.000 0.846 205 V HN 0.241 nan 8.190 nan 0.000 0.440 206 P HA -0.223 nan 4.420 nan 0.000 0.210 206 P C 1.778 179.159 177.300 0.135 0.000 1.185 206 P CA 2.738 65.888 63.100 0.083 0.000 0.924 206 P CB -0.143 31.588 31.700 0.053 0.000 0.786 207 R N 0.758 121.334 120.500 0.126 0.000 2.081 207 R HA -0.156 4.184 4.340 0.000 0.000 0.235 207 R C 2.014 178.456 176.300 0.236 0.000 1.131 207 R CA 2.258 58.481 56.100 0.206 0.000 0.960 207 R CB -2.247 28.143 30.300 0.149 0.000 0.856 207 R HN 0.294 nan 8.270 nan 0.000 0.436 208 D N 0.267 120.745 120.400 0.130 0.000 2.178 208 D HA -0.093 4.547 4.640 0.000 0.000 0.201 208 D C 1.912 178.264 176.300 0.087 0.000 0.980 208 D CA 1.315 55.361 54.000 0.078 0.000 0.842 208 D CB -0.051 40.752 40.800 0.007 0.000 0.948 208 D HN 0.404 nan 8.370 nan 0.000 0.472 209 L N -0.308 120.982 121.223 0.113 0.000 2.162 209 L HA -0.046 4.294 4.340 0.000 0.000 0.205 209 L C 2.192 179.227 176.870 0.274 0.000 1.086 209 L CA 0.479 55.405 54.840 0.144 0.000 0.778 209 L CB -0.121 41.970 42.059 0.053 0.000 0.928 209 L HN -0.106 nan 8.230 nan 0.000 0.446 210 F N 0.965 121.015 119.950 0.166 0.000 2.102 210 F HA -0.233 4.294 4.527 0.000 0.000 0.298 210 F C 2.249 178.135 175.800 0.144 0.000 1.105 210 F CA 1.891 59.997 58.000 0.177 0.000 1.239 210 F CB -0.293 38.797 39.000 0.150 0.000 0.991 210 F HN 0.087 nan 8.300 nan 0.000 0.474 211 E N -1.327 118.805 120.200 -0.113 0.000 2.265 211 E HA -0.260 4.091 4.350 0.000 0.000 0.196 211 E C 1.656 178.194 176.600 -0.104 0.000 0.996 211 E CA 1.284 57.553 56.400 -0.219 0.000 0.832 211 E CB -0.430 29.285 29.700 0.025 0.000 0.756 211 E HN 0.663 nan 8.360 nan 0.000 0.491 212 Y N 0.550 120.774 120.300 -0.125 0.000 2.510 212 Y HA 0.014 4.564 4.550 0.000 0.000 0.273 212 Y C 1.899 177.755 175.900 -0.074 0.000 1.119 212 Y CA 0.944 58.994 58.100 -0.084 0.000 1.286 212 Y CB 0.397 38.828 38.460 -0.048 0.000 1.061 212 Y HN -0.132 nan 8.280 nan 0.000 0.542 213 T N 0.361 114.880 114.554 -0.058 0.000 3.054 213 T HA -0.040 4.310 4.350 0.000 0.000 0.259 213 T C 1.624 176.202 174.700 -0.204 0.000 1.092 213 T CA 0.899 62.951 62.100 -0.080 0.000 1.121 213 T CB -0.147 68.813 68.868 0.153 0.000 0.912 213 T HN 0.259 nan 8.240 nan 0.000 0.489 214 L N 1.469 122.499 121.223 -0.322 0.000 2.131 214 L HA 0.323 4.663 4.340 0.000 0.000 0.206 214 L C 2.433 179.158 176.870 -0.242 0.000 1.087 214 L CA 1.328 55.963 54.840 -0.341 0.000 0.767 214 L CB -0.658 41.084 42.059 -0.528 0.000 0.917 214 L HN 0.195 nan 8.230 nan 0.000 0.441 215 A N -1.006 121.676 122.820 -0.229 0.000 1.975 215 A HA -0.069 4.251 4.320 0.000 0.000 0.215 215 A C 2.122 179.572 177.584 -0.223 0.000 1.170 215 A CA 1.041 52.964 52.037 -0.191 0.000 0.656 215 A CB -0.599 18.311 19.000 -0.150 0.000 0.821 215 A HN 0.516 nan 8.150 nan 0.000 0.449 216 N N -0.453 118.069 118.700 -0.297 0.000 2.207 216 N HA -0.092 4.648 4.740 0.000 0.000 0.182 216 N C 1.781 177.152 175.510 -0.232 0.000 1.020 216 N CA 1.045 53.904 53.050 -0.319 0.000 0.858 216 N CB -0.121 38.078 38.487 -0.480 0.000 0.991 216 N HN 0.385 nan 8.380 nan 0.000 0.427 217 Q N 0.027 119.700 119.800 -0.212 0.000 2.137 217 Q HA 0.049 4.389 4.340 0.000 0.000 0.198 217 Q C 2.067 177.933 176.000 -0.224 0.000 0.960 217 Q CA 0.422 56.102 55.803 -0.204 0.000 0.847 217 Q CB -0.107 28.515 28.738 -0.194 0.000 0.915 217 Q HN 0.454 nan 8.270 nan 0.000 0.448 218 M N 0.208 119.689 119.600 -0.198 0.000 2.202 218 M HA -0.200 4.280 4.480 0.000 0.000 0.262 218 M C 2.052 178.242 176.300 -0.183 0.000 1.063 218 M CA 1.027 56.221 55.300 -0.177 0.000 1.097 218 M CB -0.202 32.312 32.600 -0.143 0.000 1.382 218 M HN 0.166 nan 8.290 nan 0.000 0.413 219 L N 0.050 121.163 121.223 -0.183 0.000 2.056 219 L HA -0.136 4.204 4.340 0.000 0.000 0.207 219 L C 2.251 179.009 176.870 -0.188 0.000 1.078 219 L CA 2.021 56.759 54.840 -0.171 0.000 0.749 219 L CB -0.890 41.073 42.059 -0.160 0.000 0.901 219 L HN 0.281 nan 8.230 nan 0.000 0.433 220 T N -0.849 113.574 114.554 -0.218 0.000 2.737 220 T HA -0.115 4.235 4.350 0.000 0.000 0.265 220 T C 1.960 176.438 174.700 -0.371 0.000 1.038 220 T CA 1.139 63.091 62.100 -0.247 0.000 1.144 220 T CB -0.893 67.829 68.868 -0.244 0.000 0.866 220 T HN 0.426 nan 8.240 nan 0.000 0.434 221 A N 1.515 124.040 122.820 -0.492 0.000 1.940 221 A HA 0.002 4.322 4.320 0.000 0.000 0.219 221 A C 2.380 179.794 177.584 -0.283 0.000 1.176 221 A CA 1.560 53.190 52.037 -0.679 0.000 0.631 221 A CB -0.801 17.910 19.000 -0.481 0.000 0.814 221 A HN 0.475 nan 8.150 nan 0.000 0.446 222 M N -1.059 118.434 119.600 -0.179 0.000 2.394 222 M HA -0.030 4.450 4.480 0.000 0.000 0.264 222 M C 2.194 178.463 176.300 -0.052 0.000 1.073 222 M CA 1.003 56.252 55.300 -0.085 0.000 1.111 222 M CB -0.091 32.447 32.600 -0.102 0.000 1.401 222 M HN 0.500 nan 8.290 nan 0.000 0.448 223 A N -0.726 122.040 122.820 -0.090 0.000 2.081 223 A HA -0.026 4.294 4.320 0.000 0.000 0.214 223 A C 2.016 179.636 177.584 0.059 0.000 1.158 223 A CA 0.587 52.603 52.037 -0.034 0.000 0.724 223 A CB -0.010 18.943 19.000 -0.079 0.000 0.826 223 A HN 0.353 nan 8.150 nan 0.000 0.463 224 Q N -0.656 119.149 119.800 0.008 0.000 2.084 224 Q HA 0.007 4.347 4.340 0.000 0.000 0.194 224 Q C 2.209 178.290 176.000 0.134 0.000 0.969 224 Q CA 1.414 57.269 55.803 0.087 0.000 0.829 224 Q CB -1.029 27.775 28.738 0.110 0.000 0.904 224 Q HN 0.548 nan 8.270 nan 0.000 0.464 225 G N 0.117 109.021 108.800 0.174 0.000 2.498 225 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 225 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 225 G C 1.299 176.197 174.900 -0.002 0.000 1.119 225 G CA 0.705 45.852 45.100 0.078 0.000 0.766 225 G HN 0.359 nan 8.290 nan 0.000 0.552 226 Y N 1.546 121.808 120.300 -0.064 0.000 2.243 226 Y HA 0.231 4.781 4.550 0.000 0.000 0.293 226 Y C 2.795 178.649 175.900 -0.076 0.000 1.124 226 Y CA 1.168 59.225 58.100 -0.072 0.000 1.159 226 Y CB -0.246 38.181 38.460 -0.056 0.000 1.008 226 Y HN 0.196 nan 8.280 nan 0.000 0.527 227 A N 0.894 123.718 122.820 0.007 0.000 1.902 227 A HA -0.105 4.215 4.320 0.000 0.000 0.217 227 A C 2.400 179.889 177.584 -0.159 0.000 1.181 227 A CA 1.795 53.786 52.037 -0.078 0.000 0.623 227 A CB -1.510 17.516 19.000 0.044 0.000 0.818 227 A HN 0.629 nan 8.150 nan 0.000 0.443 228 A N 0.781 123.505 122.820 -0.160 0.000 1.883 228 A HA -0.230 4.090 4.320 0.000 0.000 0.217 228 A C 2.007 179.363 177.584 -0.380 0.000 1.186 228 A CA 2.087 53.956 52.037 -0.280 0.000 0.624 228 A CB -0.663 18.076 19.000 -0.435 0.000 0.822 228 A HN 0.813 nan 8.150 nan 0.000 0.444 229 E N -1.002 118.965 120.200 -0.389 0.000 2.112 229 E HA -0.083 4.267 4.350 0.000 0.000 0.190 229 E C 1.590 178.018 176.600 -0.286 0.000 0.979 229 E CA 1.088 57.279 56.400 -0.347 0.000 0.814 229 E CB -0.372 29.135 29.700 -0.322 0.000 0.762 229 E HN 0.364 nan 8.360 nan 0.000 0.460 230 I N 1.696 122.036 120.570 -0.382 0.000 3.334 230 I HA -0.107 4.063 4.170 0.000 0.000 0.282 230 I C 1.691 177.687 176.117 -0.202 0.000 1.313 230 I CA 0.862 61.948 61.300 -0.356 0.000 1.396 230 I CB -0.070 37.561 38.000 -0.615 0.000 1.054 230 I HN 0.362 nan 8.210 nan 0.000 0.495 231 S N -0.911 114.691 115.700 -0.164 0.000 2.502 231 S HA 0.243 4.713 4.470 0.000 0.000 0.228 231 S C 2.143 176.707 174.600 -0.060 0.000 1.061 231 S CA 0.239 58.388 58.200 -0.086 0.000 0.935 231 S CB -0.460 62.708 63.200 -0.053 0.000 0.809 231 S HN 0.258 nan 8.310 nan 0.000 0.510 232 A N 2.405 125.175 122.820 -0.083 0.000 2.015 232 A HA 0.053 4.373 4.320 0.000 0.000 0.219 232 A C 2.242 179.807 177.584 -0.032 0.000 1.163 232 A CA 1.364 53.379 52.037 -0.038 0.000 0.646 232 A CB -0.707 18.248 19.000 -0.074 0.000 0.806 232 A HN 0.580 nan 8.150 nan 0.000 0.448 233 R N -0.330 120.133 120.500 -0.062 0.000 2.070 233 R HA -0.153 4.187 4.340 0.000 0.000 0.233 233 R C 2.419 178.703 176.300 -0.026 0.000 1.137 233 R CA 1.761 57.837 56.100 -0.041 0.000 0.945 233 R CB -0.356 29.909 30.300 -0.059 0.000 0.845 233 R HN 0.506 nan 8.270 nan 0.000 0.430 234 R N 0.339 120.819 120.500 -0.034 0.000 2.096 234 R HA -0.206 4.134 4.340 0.000 0.000 0.240 234 R C 2.219 178.515 176.300 -0.007 0.000 1.139 234 R CA 2.048 58.136 56.100 -0.020 0.000 0.952 234 R CB -0.468 29.817 30.300 -0.024 0.000 0.854 234 R HN 0.359 nan 8.270 nan 0.000 0.436 235 N N 0.178 118.877 118.700 -0.001 0.000 2.058 235 N HA -0.148 4.592 4.740 0.000 0.000 0.191 235 N C 1.563 177.079 175.510 0.012 0.000 1.037 235 N CA 1.719 54.775 53.050 0.010 0.000 0.848 235 N CB -0.160 38.340 38.487 0.022 0.000 1.021 235 N HN 0.331 nan 8.380 nan 0.000 0.422 236 A N 0.811 123.639 122.820 0.013 0.000 2.019 236 A HA -0.073 4.247 4.320 0.000 0.000 0.219 236 A C 2.118 179.708 177.584 0.010 0.000 1.164 236 A CA 1.057 53.103 52.037 0.015 0.000 0.644 236 A CB -0.271 18.741 19.000 0.020 0.000 0.805 236 A HN 0.291 nan 8.150 nan 0.000 0.449 237 M N -0.635 118.967 119.600 0.004 0.000 2.447 237 M HA -0.013 4.467 4.480 0.000 0.000 0.264 237 M C 1.457 177.759 176.300 0.004 0.000 1.095 237 M CA 0.850 56.152 55.300 0.003 0.000 1.125 237 M CB -1.032 31.566 32.600 -0.002 0.000 1.389 237 M HN 0.422 nan 8.290 nan 0.000 0.459 238 D N 0.919 121.321 120.400 0.004 0.000 2.123 238 D HA -0.094 4.546 4.640 0.000 0.000 0.200 238 D C 0.878 177.182 176.300 0.007 0.000 0.976 238 D CA 0.953 54.956 54.000 0.005 0.000 0.831 238 D CB 0.075 40.878 40.800 0.005 0.000 0.974 238 D HN 0.278 nan 8.370 nan 0.000 0.469 239 N N -0.077 118.628 118.700 0.009 0.000 2.575 239 N HA 0.037 4.777 4.740 0.000 0.000 0.192 239 N C 0.829 176.346 175.510 0.011 0.000 1.200 239 N CA 0.466 53.522 53.050 0.010 0.000 0.897 239 N CB 0.396 38.890 38.487 0.012 0.000 0.990 239 N HN 0.155 nan 8.380 nan 0.000 0.449 240 A N -0.367 122.459 122.820 0.010 0.000 1.969 240 A HA 0.078 4.399 4.320 0.000 0.000 0.205 240 A C 2.041 179.632 177.584 0.012 0.000 1.364 240 A CA 0.633 52.677 52.037 0.011 0.000 0.756 240 A CB -0.637 18.369 19.000 0.010 0.000 0.988 240 A HN 0.293 nan 8.150 nan 0.000 0.490 241 S N -0.111 115.595 115.700 0.009 0.000 2.453 241 S HA -0.050 4.420 4.470 0.000 0.000 0.231 241 S C 1.770 176.376 174.600 0.010 0.000 1.005 241 S CA 1.156 59.362 58.200 0.009 0.000 0.949 241 S CB -0.205 62.998 63.200 0.005 0.000 0.774 241 S HN 0.390 nan 8.310 nan 0.000 0.510 242 K N 1.425 121.831 120.400 0.010 0.000 2.031 242 K HA 0.056 4.376 4.320 0.000 0.000 0.205 242 K C 1.679 178.286 176.600 0.012 0.000 1.049 242 K CA 1.425 57.718 56.287 0.010 0.000 0.939 242 K CB -0.513 31.992 32.500 0.008 0.000 0.717 242 K HN 0.394 nan 8.250 nan 0.000 0.438 243 N N 0.930 119.638 118.700 0.014 0.000 2.270 243 N HA -0.076 4.664 4.740 0.000 0.000 0.181 243 N C 1.541 177.066 175.510 0.026 0.000 1.016 243 N CA 1.086 54.146 53.050 0.017 0.000 0.870 243 N CB -0.168 38.329 38.487 0.016 0.000 0.979 243 N HN 0.162 nan 8.380 nan 0.000 0.431 244 A N 0.102 122.938 122.820 0.026 0.000 2.066 244 A HA 0.113 4.433 4.320 0.000 0.000 0.218 244 A C 2.252 179.858 177.584 0.037 0.000 1.157 244 A CA 1.480 53.539 52.037 0.035 0.000 0.670 244 A CB -0.922 18.093 19.000 0.025 0.000 0.804 244 A HN 0.342 nan 8.150 nan 0.000 0.453 245 G N -0.324 108.492 108.800 0.026 0.000 2.394 245 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 245 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 245 G C 1.062 175.978 174.900 0.028 0.000 1.165 245 G CA 1.009 46.123 45.100 0.025 0.000 0.784 245 G HN 0.415 nan 8.290 nan 0.000 0.535 246 D N -0.232 120.181 120.400 0.022 0.000 2.310 246 D HA 0.012 4.652 4.640 0.000 0.000 0.212 246 D C 2.207 178.515 176.300 0.013 0.000 0.965 246 D CA 0.499 54.507 54.000 0.013 0.000 0.879 246 D CB 0.047 40.850 40.800 0.005 0.000 0.921 246 D HN 0.309 nan 8.370 nan 0.000 0.510 247 M N -0.602 119.025 119.600 0.044 0.000 2.466 247 M HA 0.120 4.600 4.480 0.000 0.000 0.265 247 M C 1.763 178.157 176.300 0.156 0.000 1.122 247 M CA 0.308 55.656 55.300 0.079 0.000 1.157 247 M CB 0.488 33.180 32.600 0.152 0.000 1.352 247 M HN -0.120 nan 8.290 nan 0.000 0.464 248 I N 0.713 121.357 120.570 0.122 0.000 2.700 248 I HA -0.295 3.875 4.170 0.000 0.000 0.261 248 I C 1.520 177.692 176.117 0.092 0.000 1.219 248 I CA 0.781 62.149 61.300 0.113 0.000 1.463 248 I CB -0.371 37.663 38.000 0.057 0.000 1.092 248 I HN 0.394 nan 8.210 nan 0.000 0.452 249 N N 0.524 119.259 118.700 0.058 0.000 2.387 249 N HA 0.023 4.764 4.740 0.000 0.000 0.176 249 N C 1.609 177.128 175.510 0.014 0.000 1.022 249 N CA 0.523 53.595 53.050 0.037 0.000 0.883 249 N CB -0.001 38.496 38.487 0.018 0.000 1.019 249 N HN 0.291 nan 8.380 nan 0.000 0.435 250 R N -0.280 120.198 120.500 -0.037 0.000 2.339 250 R HA 0.000 4.340 4.340 0.000 0.000 0.199 250 R C 0.567 176.712 176.300 -0.259 0.000 1.018 250 R CA 0.662 56.669 56.100 -0.155 0.000 1.036 250 R CB 0.077 30.237 30.300 -0.235 0.000 0.899 250 R HN 0.278 nan 8.270 nan 0.000 0.473 251 Y N -2.301 118.016 120.300 0.029 0.000 2.423 251 Y HA 0.207 4.757 4.550 0.000 0.000 0.257 251 Y C 1.991 177.935 175.900 0.073 0.000 1.087 251 Y CA -0.072 58.053 58.100 0.042 0.000 1.258 251 Y CB 0.719 39.191 38.460 0.020 0.000 1.237 251 Y HN -0.107 nan 8.280 nan 0.000 0.517 252 S N 0.125 115.944 115.700 0.197 0.000 2.395 252 S HA -0.068 4.402 4.470 0.000 0.000 0.225 252 S C 1.982 176.686 174.600 0.174 0.000 1.027 252 S CA 1.043 59.350 58.200 0.178 0.000 0.965 252 S CB -0.177 63.090 63.200 0.111 0.000 0.812 252 S HN 0.308 nan 8.310 nan 0.000 0.482 253 I N 1.270 121.904 120.570 0.107 0.000 2.142 253 I HA -0.181 3.989 4.170 0.000 0.000 0.240 253 I C 2.304 178.468 176.117 0.079 0.000 1.078 253 I CA 0.876 62.217 61.300 0.069 0.000 1.343 253 I CB -0.373 37.643 38.000 0.026 0.000 1.046 253 I HN 0.239 nan 8.210 nan 0.000 0.405 254 L N 0.066 121.346 121.223 0.096 0.000 2.079 254 L HA -0.271 4.069 4.340 0.000 0.000 0.210 254 L C 2.404 179.364 176.870 0.150 0.000 1.081 254 L CA 1.910 56.816 54.840 0.110 0.000 0.752 254 L CB -0.930 41.210 42.059 0.136 0.000 0.896 254 L HN 0.276 nan 8.230 nan 0.000 0.433 255 Y N 0.256 120.606 120.300 0.083 0.000 2.114 255 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 255 Y C 2.469 178.391 175.900 0.038 0.000 1.119 255 Y CA 2.038 60.175 58.100 0.061 0.000 1.108 255 Y CB -0.451 38.045 38.460 0.060 0.000 0.995 255 Y HN 0.264 nan 8.280 nan 0.000 0.491 256 N N 0.802 119.494 118.700 -0.013 0.000 2.364 256 N HA -0.182 4.558 4.740 0.000 0.000 0.183 256 N C 1.961 177.399 175.510 -0.121 0.000 1.022 256 N CA 1.279 54.254 53.050 -0.125 0.000 0.883 256 N CB -0.420 38.089 38.487 0.037 0.000 0.965 256 N HN 0.497 nan 8.380 nan 0.000 0.438 257 R N 0.880 121.342 120.500 -0.063 0.000 2.096 257 R HA -0.088 4.252 4.340 0.000 0.000 0.229 257 R C 1.825 178.071 176.300 -0.091 0.000 1.134 257 R CA 2.254 58.322 56.100 -0.053 0.000 0.917 257 R CB -0.801 29.488 30.300 -0.018 0.000 0.832 257 R HN -0.026 nan 8.270 nan 0.000 0.430 258 T N 0.620 115.113 114.554 -0.101 0.000 2.737 258 T HA -0.201 4.149 4.350 0.000 0.000 0.269 258 T C 1.810 176.408 174.700 -0.170 0.000 1.040 258 T CA 1.756 63.792 62.100 -0.107 0.000 1.142 258 T CB -0.375 68.454 68.868 -0.065 0.000 0.861 258 T HN 0.384 nan 8.240 nan 0.000 0.456 259 R N 0.824 121.133 120.500 -0.319 0.000 2.091 259 R HA -0.076 4.264 4.340 0.000 0.000 0.238 259 R C 2.388 178.589 176.300 -0.166 0.000 1.136 259 R CA 1.470 57.380 56.100 -0.318 0.000 0.959 259 R CB -0.096 29.889 30.300 -0.526 0.000 0.856 259 R HN 0.424 nan 8.270 nan 0.000 0.437 260 Q N -1.209 118.511 119.800 -0.134 0.000 2.398 260 Q HA 0.090 4.430 4.340 0.000 0.000 0.204 260 Q C 1.617 177.582 176.000 -0.058 0.000 0.932 260 Q CA 0.704 56.460 55.803 -0.078 0.000 0.916 260 Q CB 0.712 29.414 28.738 -0.060 0.000 1.024 260 Q HN 0.429 nan 8.270 nan 0.000 0.504 261 A N -0.029 122.753 122.820 -0.062 0.000 2.072 261 A HA 0.002 4.322 4.320 0.000 0.000 0.216 261 A C 2.038 179.598 177.584 -0.040 0.000 1.156 261 A CA 0.464 52.475 52.037 -0.043 0.000 0.701 261 A CB 0.064 19.041 19.000 -0.038 0.000 0.816 261 A HN 0.151 nan 8.150 nan 0.000 0.458 262 V N -0.012 119.871 119.914 -0.052 0.000 2.649 262 V HA -0.093 4.027 4.120 0.000 0.000 0.248 262 V C 2.266 178.340 176.094 -0.033 0.000 1.054 262 V CA 1.268 63.543 62.300 -0.041 0.000 1.073 262 V CB -0.252 31.542 31.823 -0.049 0.000 0.699 262 V HN 0.547 nan 8.190 nan 0.000 0.463 263 I N -0.217 120.329 120.570 -0.039 0.000 2.277 263 I HA -0.158 4.012 4.170 0.000 0.000 0.243 263 I C 2.454 178.558 176.117 -0.022 0.000 1.094 263 I CA 1.628 62.911 61.300 -0.029 0.000 1.393 263 I CB -0.711 37.270 38.000 -0.031 0.000 1.078 263 I HN 0.303 nan 8.210 nan 0.000 0.417 264 T N 0.783 115.323 114.554 -0.024 0.000 2.777 264 T HA -0.112 4.239 4.350 0.000 0.000 0.266 264 T C 1.741 176.432 174.700 -0.015 0.000 1.040 264 T CA 1.113 63.202 62.100 -0.018 0.000 1.141 264 T CB -0.315 68.541 68.868 -0.018 0.000 0.868 264 T HN 0.296 nan 8.240 nan 0.000 0.444 265 N N 0.933 119.623 118.700 -0.017 0.000 2.166 265 N HA -0.114 4.626 4.740 0.000 0.000 0.186 265 N C 1.956 177.459 175.510 -0.011 0.000 1.019 265 N CA 0.922 53.964 53.050 -0.013 0.000 0.856 265 N CB -0.163 38.316 38.487 -0.014 0.000 0.993 265 N HN 0.554 nan 8.380 nan 0.000 0.426 266 E N 0.478 120.670 120.200 -0.012 0.000 2.150 266 E HA -0.141 4.209 4.350 0.000 0.000 0.193 266 E C 1.824 178.419 176.600 -0.008 0.000 0.985 266 E CA 0.453 56.848 56.400 -0.009 0.000 0.814 266 E CB 0.140 29.834 29.700 -0.010 0.000 0.752 266 E HN 0.090 nan 8.360 nan 0.000 0.466 267 L N 0.361 121.578 121.223 -0.009 0.000 2.068 267 L HA -0.085 4.255 4.340 0.000 0.000 0.204 267 L C 2.294 179.160 176.870 -0.006 0.000 1.076 267 L CA 1.099 55.934 54.840 -0.008 0.000 0.753 267 L CB -0.580 41.474 42.059 -0.009 0.000 0.910 267 L HN -0.015 nan 8.230 nan 0.000 0.439 268 V N -0.041 119.869 119.914 -0.007 0.000 2.568 268 V HA -0.266 3.854 4.120 0.000 0.000 0.253 268 V C 2.131 178.222 176.094 -0.005 0.000 1.072 268 V CA 1.699 63.995 62.300 -0.006 0.000 1.084 268 V CB -0.752 31.067 31.823 -0.006 0.000 0.676 268 V HN 0.417 nan 8.190 nan 0.000 0.469 269 D N -0.036 120.361 120.400 -0.005 0.000 2.123 269 D HA -0.036 4.604 4.640 0.000 0.000 0.200 269 D C 2.090 178.388 176.300 -0.004 0.000 0.976 269 D CA 1.104 55.101 54.000 -0.004 0.000 0.831 269 D CB -0.102 40.695 40.800 -0.004 0.000 0.974 269 D HN 0.377 nan 8.370 nan 0.000 0.469 270 I N 0.535 121.102 120.570 -0.004 0.000 2.202 270 I HA -0.212 3.958 4.170 0.000 0.000 0.242 270 I C 2.270 178.385 176.117 -0.003 0.000 1.091 270 I CA 0.705 62.003 61.300 -0.003 0.000 1.368 270 I CB -0.076 37.922 38.000 -0.003 0.000 1.058 270 I HN -0.064 nan 8.210 nan 0.000 0.410 271 I N 0.177 120.745 120.570 -0.003 0.000 2.286 271 I HA -0.284 3.886 4.170 0.000 0.000 0.248 271 I C 2.463 178.578 176.117 -0.003 0.000 1.115 271 I CA 1.495 62.794 61.300 -0.003 0.000 1.392 271 I CB -0.377 37.620 38.000 -0.004 0.000 1.065 271 I HN 0.215 nan 8.210 nan 0.000 0.418 272 T N -0.122 114.431 114.554 -0.003 0.000 2.812 272 T HA -0.069 4.281 4.350 0.000 0.000 0.264 272 T C 1.804 176.503 174.700 -0.002 0.000 1.042 272 T CA 1.392 63.491 62.100 -0.003 0.000 1.140 272 T CB -0.473 68.394 68.868 -0.003 0.000 0.870 272 T HN 0.551 nan 8.240 nan 0.000 0.445 273 G N 0.485 109.283 108.800 -0.002 0.000 2.744 273 G HA2 0.176 4.136 3.960 0.000 0.000 0.211 273 G HA3 0.176 4.136 3.960 0.000 0.000 0.211 273 G C 1.438 176.337 174.900 -0.002 0.000 1.143 273 G CA 0.602 45.701 45.100 -0.002 0.000 0.788 273 G HN 0.545 nan 8.290 nan 0.000 0.534 274 A N 0.282 123.101 122.820 -0.002 0.000 2.208 274 A HA 0.328 4.648 4.320 0.000 0.000 0.209 274 A C 2.428 180.011 177.584 -0.001 0.000 1.161 274 A CA 1.352 53.388 52.037 -0.002 0.000 0.782 274 A CB -0.073 18.926 19.000 -0.002 0.000 0.816 274 A HN 0.257 nan 8.150 nan 0.000 0.477 275 S N -0.206 115.493 115.700 -0.001 0.000 2.325 275 S HA 0.081 4.551 4.470 0.000 0.000 0.214 275 S C 1.194 175.793 174.600 -0.001 0.000 1.031 275 S CA 0.993 59.192 58.200 -0.001 0.000 0.972 275 S CB -0.195 63.005 63.200 -0.001 0.000 0.908 275 S HN 0.908 nan 8.310 nan 0.000 0.453 276 S N 0.000 115.699 115.700 -0.001 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 276 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517