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 2zny_1_B DATA FIRST_RESID 25 DATA SEQUENCE LDEIDKKIIK ILQNDGKAPL REISKITGLA ESTIHERIRK LRESGVIKKF DATA SEQUENCE TAIIDPEALG YSMLAFILVK VKAGKYSEVA SNLAKYPEIV EVYETTGDYD DATA SEQUENCE MVVKIRTKNS EELNNFLDLI GSIPGVEGTH TMIVLKTHKE TTELPI 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.871 176.870 0.002 0.000 1.165 25 L CA 0.000 54.841 54.840 0.001 0.000 0.813 25 L CB 0.000 42.059 42.059 0.001 0.000 0.961 26 D N -0.135 120.267 120.400 0.004 0.000 2.451 26 D HA 0.129 4.768 4.640 -0.002 0.000 0.259 26 D C 0.650 176.953 176.300 0.004 0.000 1.201 26 D CA -0.192 53.811 54.000 0.004 0.000 1.028 26 D CB 1.817 42.620 40.800 0.006 0.000 1.095 26 D HN 0.764 nan 8.370 nan 0.000 0.539 27 E N -0.205 119.998 120.200 0.005 0.000 2.150 27 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 27 E C 1.809 178.412 176.600 0.006 0.000 0.985 27 E CA 1.106 57.509 56.400 0.005 0.000 0.814 27 E CB -0.288 29.415 29.700 0.004 0.000 0.752 27 E HN 0.598 nan 8.360 nan 0.000 0.466 28 I N 0.677 121.252 120.570 0.008 0.000 2.162 28 I HA -0.190 3.979 4.170 -0.002 0.000 0.238 28 I C 1.778 177.902 176.117 0.011 0.000 1.076 28 I CA 1.192 62.498 61.300 0.010 0.000 1.353 28 I CB -0.426 37.582 38.000 0.012 0.000 1.063 28 I HN 0.047 nan 8.210 nan 0.000 0.408 29 D N 1.423 121.829 120.400 0.011 0.000 2.172 29 D HA -0.200 4.439 4.640 -0.002 0.000 0.196 29 D C 2.104 178.408 176.300 0.006 0.000 0.999 29 D CA 1.205 55.211 54.000 0.010 0.000 0.856 29 D CB -0.281 40.523 40.800 0.008 0.000 0.934 29 D HN 0.280 nan 8.370 nan 0.000 0.453 30 K N 0.290 120.692 120.400 0.004 0.000 2.074 30 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 30 K C 2.066 178.668 176.600 0.003 0.000 1.048 30 K CA 1.072 57.359 56.287 0.001 0.000 0.926 30 K CB -0.103 32.398 32.500 0.001 0.000 0.713 30 K HN 0.095 nan 8.250 nan 0.000 0.444 31 K N 0.816 121.220 120.400 0.007 0.000 2.243 31 K HA 0.023 4.341 4.320 -0.002 0.000 0.201 31 K C 2.006 178.613 176.600 0.012 0.000 1.051 31 K CA 0.329 56.621 56.287 0.008 0.000 0.970 31 K CB 0.147 32.652 32.500 0.010 0.000 0.755 31 K HN 0.023 nan 8.250 nan 0.000 0.465 32 I N 1.582 122.160 120.570 0.014 0.000 2.163 32 I HA -0.293 3.876 4.170 -0.002 0.000 0.240 32 I C 2.151 178.279 176.117 0.018 0.000 1.081 32 I CA 1.253 62.566 61.300 0.021 0.000 1.353 32 I CB -0.343 37.672 38.000 0.026 0.000 1.054 32 I HN 0.196 nan 8.210 nan 0.000 0.407 33 I N -0.147 120.425 120.570 0.005 0.000 2.226 33 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 33 I C 2.554 178.664 176.117 -0.011 0.000 1.100 33 I CA 1.531 62.823 61.300 -0.013 0.000 1.374 33 I CB -0.687 37.298 38.000 -0.026 0.000 1.057 33 I HN 0.085 nan 8.210 nan 0.000 0.413 34 K N 1.811 122.209 120.400 -0.004 0.000 2.044 34 K HA -0.177 4.142 4.320 -0.002 0.000 0.210 34 K C 2.044 178.647 176.600 0.006 0.000 1.049 34 K CA 1.911 58.198 56.287 -0.001 0.000 0.927 34 K CB -0.334 32.167 32.500 0.002 0.000 0.713 34 K HN 0.297 nan 8.250 nan 0.000 0.443 35 I N 0.889 121.467 120.570 0.014 0.000 2.202 35 I HA -0.198 3.971 4.170 -0.002 0.000 0.242 35 I C 2.172 178.310 176.117 0.034 0.000 1.091 35 I CA 1.304 62.618 61.300 0.023 0.000 1.368 35 I CB -0.786 37.230 38.000 0.027 0.000 1.058 35 I HN 0.257 nan 8.210 nan 0.000 0.410 36 L N -0.355 120.892 121.223 0.039 0.000 2.217 36 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 36 L C 2.525 179.413 176.870 0.030 0.000 1.107 36 L CA 0.853 55.734 54.840 0.068 0.000 0.783 36 L CB -0.464 41.643 42.059 0.081 0.000 0.919 36 L HN 0.316 nan 8.230 nan 0.000 0.442 37 Q N -0.268 119.529 119.800 -0.006 0.000 2.119 37 Q HA -0.209 4.130 4.340 -0.002 0.000 0.201 37 Q C 2.041 178.044 176.000 0.006 0.000 0.972 37 Q CA 1.351 57.144 55.803 -0.016 0.000 0.847 37 Q CB -0.147 28.577 28.738 -0.023 0.000 0.903 37 Q HN 0.484 nan 8.270 nan 0.000 0.433 38 N N 0.680 119.389 118.700 0.015 0.000 2.188 38 N HA -0.128 4.611 4.740 -0.002 0.000 0.184 38 N C -0.383 175.145 175.510 0.030 0.000 1.018 38 N CA 1.141 54.203 53.050 0.019 0.000 0.858 38 N CB 0.360 38.858 38.487 0.018 0.000 0.989 38 N HN 0.062 nan 8.380 nan 0.000 0.426 39 D N -1.606 118.820 120.400 0.044 0.000 2.452 39 D HA 0.250 4.889 4.640 -0.002 0.000 0.226 39 D C 0.471 176.831 176.300 0.100 0.000 1.366 39 D CA -0.371 53.663 54.000 0.058 0.000 0.986 39 D CB 0.825 41.651 40.800 0.043 0.000 1.420 39 D HN 0.117 nan 8.370 nan 0.000 0.583 40 G N 2.625 111.513 108.800 0.147 0.000 2.586 40 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.215 40 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.215 40 G C 1.017 176.036 174.900 0.199 0.000 1.128 40 G CA 0.375 45.664 45.100 0.316 0.000 0.774 40 G HN 0.410 nan 8.290 nan 0.000 0.543 41 K N 0.077 120.524 120.400 0.078 0.000 2.438 41 K HA 0.403 4.722 4.320 -0.002 0.000 0.205 41 K C 0.761 177.364 176.600 0.005 0.000 1.033 41 K CA -0.305 55.981 56.287 -0.001 0.000 1.089 41 K CB 0.903 33.396 32.500 -0.011 0.000 0.857 41 K HN 0.192 nan 8.250 nan 0.000 0.522 42 A N 3.925 126.763 122.820 0.031 0.000 2.563 42 A HA 0.050 4.369 4.320 -0.002 0.000 0.256 42 A C -2.080 175.509 177.584 0.008 0.000 1.056 42 A CA -0.699 51.352 52.037 0.023 0.000 0.775 42 A CB -0.562 18.458 19.000 0.034 0.000 0.973 42 A HN 0.082 nan 8.150 nan 0.000 0.516 43 P HA 0.033 nan 4.420 nan 0.000 0.267 43 P C 0.677 177.981 177.300 0.007 0.000 1.201 43 P CA -0.184 62.915 63.100 -0.001 0.000 0.775 43 P CB 0.327 32.028 31.700 0.001 0.000 0.854 44 L N 2.206 123.435 121.223 0.010 0.000 2.042 44 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 44 L C 2.697 179.580 176.870 0.021 0.000 1.076 44 L CA 1.918 56.771 54.840 0.022 0.000 0.749 44 L CB -1.557 40.524 42.059 0.038 0.000 0.893 44 L HN 0.331 nan 8.230 nan 0.000 0.432 45 R N 0.414 120.924 120.500 0.016 0.000 2.112 45 R HA -0.261 4.077 4.340 -0.002 0.000 0.242 45 R C 2.258 178.566 176.300 0.013 0.000 1.137 45 R CA 2.033 58.141 56.100 0.013 0.000 0.944 45 R CB -0.854 29.452 30.300 0.010 0.000 0.857 45 R HN 0.493 nan 8.270 nan 0.000 0.435 46 E N 0.824 121.032 120.200 0.013 0.000 2.072 46 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 46 E C 2.079 178.688 176.600 0.016 0.000 0.985 46 E CA 0.877 57.285 56.400 0.013 0.000 0.801 46 E CB 0.005 29.712 29.700 0.013 0.000 0.750 46 E HN 0.320 nan 8.360 nan 0.000 0.452 47 I N 0.366 120.948 120.570 0.019 0.000 2.361 47 I HA -0.260 3.909 4.170 -0.002 0.000 0.251 47 I C 2.578 178.707 176.117 0.021 0.000 1.133 47 I CA 0.731 62.044 61.300 0.022 0.000 1.413 47 I CB -0.286 37.730 38.000 0.027 0.000 1.073 47 I HN 0.087 nan 8.210 nan 0.000 0.424 48 S N 0.959 116.671 115.700 0.020 0.000 2.368 48 S HA -0.172 4.297 4.470 -0.002 0.000 0.224 48 S C 1.969 176.578 174.600 0.015 0.000 1.029 48 S CA 1.390 59.600 58.200 0.018 0.000 0.988 48 S CB -0.082 63.129 63.200 0.018 0.000 0.838 48 S HN 0.336 nan 8.310 nan 0.000 0.462 49 K N 0.054 120.462 120.400 0.013 0.000 2.515 49 K HA 0.160 4.479 4.320 -0.002 0.000 0.196 49 K C 1.527 178.134 176.600 0.011 0.000 1.038 49 K CA 0.705 56.999 56.287 0.011 0.000 0.967 49 K CB -0.035 32.471 32.500 0.010 0.000 0.780 49 K HN 0.448 nan 8.250 nan 0.000 0.483 50 I N -0.553 120.024 120.570 0.012 0.000 2.685 50 I HA -0.160 4.009 4.170 -0.002 0.000 0.251 50 I C 2.323 178.447 176.117 0.012 0.000 1.102 50 I CA 0.965 62.272 61.300 0.012 0.000 1.442 50 I CB 0.108 38.116 38.000 0.013 0.000 1.194 50 I HN 0.140 nan 8.210 nan 0.000 0.448 51 T N -1.852 112.710 114.554 0.014 0.000 3.081 51 T HA 0.165 4.514 4.350 -0.002 0.000 0.255 51 T C 1.639 176.347 174.700 0.013 0.000 1.113 51 T CA 0.743 62.851 62.100 0.014 0.000 1.082 51 T CB 0.324 69.203 68.868 0.017 0.000 0.939 51 T HN 0.550 nan 8.240 nan 0.000 0.506 52 G N 0.816 109.624 108.800 0.013 0.000 2.245 52 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.264 52 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.264 52 G C -0.100 174.808 174.900 0.013 0.000 0.985 52 G CA 0.310 45.417 45.100 0.011 0.000 0.625 52 G HN 0.608 nan 8.290 nan 0.000 0.536 53 L N 1.424 122.656 121.223 0.016 0.000 2.453 53 L HA 0.693 5.032 4.340 -0.002 0.000 0.261 53 L C 1.257 178.138 176.870 0.019 0.000 1.179 53 L CA 0.620 55.470 54.840 0.018 0.000 0.813 53 L CB 0.758 42.830 42.059 0.022 0.000 1.110 53 L HN 0.542 nan 8.230 nan 0.000 0.466 54 A N 1.740 124.571 122.820 0.018 0.000 2.366 54 A HA 0.215 4.534 4.320 -0.002 0.000 0.249 54 A C 1.111 178.711 177.584 0.027 0.000 1.084 54 A CA -0.221 51.827 52.037 0.018 0.000 0.794 54 A CB 0.058 19.066 19.000 0.013 0.000 1.034 54 A HN 0.897 nan 8.150 nan 0.000 0.491 55 E N 0.679 120.896 120.200 0.027 0.000 2.051 55 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 55 E C 2.310 178.945 176.600 0.059 0.000 0.991 55 E CA 1.774 58.199 56.400 0.041 0.000 0.799 55 E CB -0.201 29.519 29.700 0.033 0.000 0.748 55 E HN 0.894 nan 8.360 nan 0.000 0.449 56 S N 0.744 116.464 115.700 0.032 0.000 2.370 56 S HA -0.197 4.272 4.470 -0.002 0.000 0.226 56 S C 2.182 176.811 174.600 0.049 0.000 1.033 56 S CA 1.777 59.986 58.200 0.015 0.000 1.011 56 S CB -0.858 62.329 63.200 -0.022 0.000 0.852 56 S HN 0.130 nan 8.310 nan 0.000 0.457 57 T N 2.965 117.544 114.554 0.042 0.000 2.652 57 T HA 0.023 4.371 4.350 -0.002 0.000 0.267 57 T C 1.780 176.523 174.700 0.072 0.000 1.039 57 T CA 1.638 63.766 62.100 0.047 0.000 1.153 57 T CB -0.610 68.278 68.868 0.032 0.000 0.863 57 T HN 0.389 nan 8.240 nan 0.000 0.428 58 I N 0.682 121.295 120.570 0.072 0.000 2.091 58 I HA -0.291 3.878 4.170 -0.002 0.000 0.239 58 I C 2.641 178.821 176.117 0.106 0.000 1.061 58 I CA 1.757 63.101 61.300 0.073 0.000 1.317 58 I CB -0.539 37.496 38.000 0.058 0.000 1.031 58 I HN 0.372 nan 8.210 nan 0.000 0.401 59 H N 1.546 120.627 119.070 0.018 0.000 2.325 59 H HA -0.231 4.324 4.556 -0.002 0.000 0.293 59 H C 2.006 177.349 175.328 0.024 0.000 1.106 59 H CA 2.078 58.137 56.048 0.018 0.000 1.247 59 H CB -0.064 29.702 29.762 0.006 0.000 1.359 59 H HN 0.322 nan 8.280 nan 0.000 0.488 60 E N 0.528 120.910 120.200 0.303 0.000 2.150 60 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 60 E C 2.500 179.169 176.600 0.116 0.000 0.985 60 E CA 0.343 56.865 56.400 0.204 0.000 0.814 60 E CB -0.135 29.628 29.700 0.104 0.000 0.752 60 E HN 0.446 nan 8.360 nan 0.000 0.466 61 R N 0.278 120.830 120.500 0.086 0.000 2.096 61 R HA -0.079 4.260 4.340 -0.002 0.000 0.235 61 R C 2.317 178.645 176.300 0.047 0.000 1.127 61 R CA 0.663 56.796 56.100 0.055 0.000 0.968 61 R CB -0.512 29.815 30.300 0.044 0.000 0.861 61 R HN 0.192 nan 8.270 nan 0.000 0.440 62 I N 0.432 121.027 120.570 0.041 0.000 2.439 62 I HA -0.156 4.013 4.170 -0.002 0.000 0.251 62 I C 2.573 178.710 176.117 0.034 0.000 1.139 62 I CA 0.986 62.304 61.300 0.031 0.000 1.438 62 I CB -0.242 37.753 38.000 -0.007 0.000 1.085 62 I HN 0.016 nan 8.210 nan 0.000 0.427 63 R N 0.479 121.008 120.500 0.049 0.000 2.080 63 R HA -0.183 4.156 4.340 -0.002 0.000 0.236 63 R C 2.224 178.559 176.300 0.058 0.000 1.137 63 R CA 1.503 57.648 56.100 0.076 0.000 0.943 63 R CB -0.247 30.136 30.300 0.138 0.000 0.846 63 R HN 0.341 nan 8.270 nan 0.000 0.431 64 K N 0.621 121.053 120.400 0.052 0.000 1.975 64 K HA -0.192 4.127 4.320 -0.002 0.000 0.225 64 K C 2.185 178.801 176.600 0.028 0.000 1.050 64 K CA 1.820 58.129 56.287 0.037 0.000 0.992 64 K CB -0.569 31.950 32.500 0.031 0.000 0.738 64 K HN 0.105 nan 8.250 nan 0.000 0.446 65 L N 0.797 122.033 121.223 0.022 0.000 2.064 65 L HA -0.285 4.054 4.340 -0.002 0.000 0.216 65 L C 2.707 179.579 176.870 0.003 0.000 1.077 65 L CA 1.401 56.245 54.840 0.007 0.000 0.766 65 L CB -0.650 41.408 42.059 -0.001 0.000 0.890 65 L HN 0.254 nan 8.230 nan 0.000 0.435 66 R N 0.452 120.965 120.500 0.021 0.000 2.127 66 R HA -0.223 4.116 4.340 -0.002 0.000 0.228 66 R C 2.245 178.558 176.300 0.022 0.000 1.125 66 R CA 2.135 58.252 56.100 0.029 0.000 0.904 66 R CB -0.412 29.928 30.300 0.067 0.000 0.831 66 R HN 0.332 nan 8.270 nan 0.000 0.431 67 E N -0.119 120.099 120.200 0.029 0.000 2.253 67 E HA -0.217 4.132 4.350 -0.002 0.000 0.202 67 E C 1.652 178.261 176.600 0.015 0.000 1.014 67 E CA 1.799 58.213 56.400 0.024 0.000 0.823 67 E CB -0.051 29.666 29.700 0.029 0.000 0.736 67 E HN 0.392 nan 8.360 nan 0.000 0.478 68 S N -1.549 114.157 115.700 0.011 0.000 2.556 68 S HA 0.239 4.708 4.470 -0.002 0.000 0.216 68 S C 1.546 176.145 174.600 -0.000 0.000 0.970 68 S CA 0.227 58.430 58.200 0.006 0.000 0.912 68 S CB 0.693 63.897 63.200 0.006 0.000 0.790 68 S HN 0.376 nan 8.310 nan 0.000 0.504 69 G N 0.674 109.472 108.800 -0.003 0.000 2.189 69 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.267 69 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.267 69 G C 0.759 175.647 174.900 -0.020 0.000 0.975 69 G CA 0.375 45.469 45.100 -0.010 0.000 0.644 69 G HN 0.605 nan 8.290 nan 0.000 0.537 70 V N 0.168 120.069 119.914 -0.021 0.000 2.427 70 V HA 0.120 4.239 4.120 -0.002 0.000 0.248 70 V C 1.606 177.668 176.094 -0.054 0.000 1.051 70 V CA 1.817 64.100 62.300 -0.029 0.000 1.048 70 V CB -0.092 31.719 31.823 -0.020 0.000 0.666 70 V HN 0.489 nan 8.190 nan 0.000 0.456 71 I N 0.246 120.775 120.570 -0.069 0.000 2.312 71 I HA 0.190 4.359 4.170 -0.002 0.000 0.290 71 I C 1.136 177.190 176.117 -0.105 0.000 1.008 71 I CA -0.161 61.061 61.300 -0.130 0.000 1.226 71 I CB 1.526 39.411 38.000 -0.192 0.000 1.371 71 I HN 0.061 nan 8.210 nan 0.000 0.468 72 K N 5.684 126.020 120.400 -0.107 0.000 2.076 72 K HA 0.005 4.323 4.320 -0.002 0.000 0.204 72 K C 0.104 176.664 176.600 -0.066 0.000 1.051 72 K CA 1.022 57.269 56.287 -0.068 0.000 0.949 72 K CB 0.092 32.560 32.500 -0.054 0.000 0.726 72 K HN 0.613 nan 8.250 nan 0.000 0.443 73 K N -0.958 119.367 120.400 -0.125 0.000 2.711 73 K HA 0.278 4.597 4.320 -0.002 0.000 0.294 73 K C -1.502 174.968 176.600 -0.218 0.000 1.037 73 K CA -0.810 55.430 56.287 -0.079 0.000 0.858 73 K CB 0.587 33.079 32.500 -0.013 0.000 1.521 73 K HN -0.235 nan 8.250 nan 0.000 0.386 74 F N 0.454 120.396 119.950 -0.013 0.000 2.422 74 F HA 0.633 5.159 4.527 -0.002 0.000 0.333 74 F C 0.333 176.127 175.800 -0.010 0.000 1.095 74 F CA -0.103 57.889 58.000 -0.013 0.000 1.038 74 F CB 2.503 41.492 39.000 -0.018 0.000 1.156 74 F HN 0.603 nan 8.300 nan 0.000 0.483 75 T N 1.516 116.170 114.554 0.167 0.000 2.868 75 T HA 0.723 5.072 4.350 -0.002 0.000 0.306 75 T C -1.494 173.256 174.700 0.083 0.000 1.224 75 T CA -0.625 61.531 62.100 0.093 0.000 1.012 75 T CB 1.237 70.129 68.868 0.039 0.000 1.221 75 T HN 0.719 nan 8.240 nan 0.000 0.499 76 A N 3.335 126.188 122.820 0.055 0.000 2.274 76 A HA 0.739 5.058 4.320 -0.002 0.000 0.309 76 A C -0.180 177.420 177.584 0.027 0.000 1.226 76 A CA -0.533 51.528 52.037 0.041 0.000 0.853 76 A CB -0.097 18.922 19.000 0.032 0.000 1.146 76 A HN 0.795 nan 8.150 nan 0.000 0.518 77 I N 3.845 124.429 120.570 0.024 0.000 2.352 77 I HA 0.178 4.347 4.170 -0.002 0.000 0.290 77 I C -0.351 175.775 176.117 0.015 0.000 1.036 77 I CA -0.187 61.123 61.300 0.015 0.000 1.336 77 I CB 0.627 38.635 38.000 0.013 0.000 1.407 77 I HN 0.404 nan 8.210 nan 0.000 0.497 78 I N 5.153 125.730 120.570 0.011 0.000 2.392 78 I HA 0.164 4.332 4.170 -0.002 0.000 0.295 78 I C 0.123 176.250 176.117 0.017 0.000 0.985 78 I CA -0.401 60.908 61.300 0.016 0.000 1.221 78 I CB 1.459 39.470 38.000 0.019 0.000 1.366 78 I HN 0.510 nan 8.210 nan 0.000 0.467 79 D N 8.538 128.952 120.400 0.022 0.000 2.401 79 D HA 0.108 4.746 4.640 -0.002 0.000 0.254 79 D C -1.592 174.733 176.300 0.042 0.000 1.192 79 D CA -1.493 52.522 54.000 0.025 0.000 0.885 79 D CB 1.379 42.191 40.800 0.021 0.000 1.147 79 D HN 0.202 nan 8.370 nan 0.000 0.478 80 P HA -0.163 nan 4.420 nan 0.000 0.216 80 P C 1.030 178.395 177.300 0.108 0.000 1.150 80 P CA 0.940 64.098 63.100 0.097 0.000 0.843 80 P CB 0.311 32.054 31.700 0.072 0.000 0.787 81 E N 0.085 120.318 120.200 0.056 0.000 2.033 81 E HA -0.206 4.143 4.350 -0.002 0.000 0.199 81 E C 2.130 178.744 176.600 0.024 0.000 1.011 81 E CA 1.839 58.258 56.400 0.031 0.000 0.815 81 E CB -1.416 28.293 29.700 0.016 0.000 0.755 81 E HN 0.192 nan 8.360 nan 0.000 0.451 82 A N 0.539 123.376 122.820 0.029 0.000 2.139 82 A HA -0.130 4.189 4.320 -0.002 0.000 0.221 82 A C 2.146 179.744 177.584 0.023 0.000 1.159 82 A CA 1.106 53.156 52.037 0.021 0.000 0.662 82 A CB -0.451 18.563 19.000 0.023 0.000 0.796 82 A HN 0.205 nan 8.150 nan 0.000 0.463 83 L N -2.144 119.108 121.223 0.049 0.000 2.693 83 L HA 0.300 4.639 4.340 -0.002 0.000 0.235 83 L C 1.464 178.283 176.870 -0.086 0.000 1.127 83 L CA 0.458 55.329 54.840 0.051 0.000 0.914 83 L CB 0.293 42.464 42.059 0.185 0.000 1.193 83 L HN 0.523 nan 8.230 nan 0.000 0.502 84 G N -0.580 108.155 108.800 -0.109 0.000 2.141 84 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.242 84 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.242 84 G C -0.123 174.555 174.900 -0.370 0.000 0.982 84 G CA -0.408 44.556 45.100 -0.227 0.000 0.662 84 G HN 0.310 nan 8.290 nan 0.000 0.527 85 Y N 1.957 122.247 120.300 -0.016 0.000 2.691 85 Y HA 0.408 4.957 4.550 -0.002 0.000 0.338 85 Y C 1.719 177.602 175.900 -0.029 0.000 1.148 85 Y CA 0.134 58.218 58.100 -0.027 0.000 1.430 85 Y CB 0.831 39.267 38.460 -0.040 0.000 1.303 85 Y HN 0.307 nan 8.280 nan 0.000 0.499 86 S N 1.011 116.736 115.700 0.041 0.000 2.631 86 S HA 0.172 4.641 4.470 -0.002 0.000 0.217 86 S C 0.174 174.791 174.600 0.029 0.000 0.958 86 S CA -0.373 57.842 58.200 0.024 0.000 0.920 86 S CB -0.101 63.095 63.200 -0.006 0.000 0.776 86 S HN 0.558 nan 8.310 nan 0.000 0.517 87 M N 1.674 121.305 119.600 0.050 0.000 2.267 87 M HA 0.731 5.210 4.480 -0.002 0.000 0.289 87 M C -1.950 174.351 176.300 0.001 0.000 1.043 87 M CA -1.168 54.147 55.300 0.025 0.000 0.928 87 M CB 2.026 34.641 32.600 0.026 0.000 1.613 87 M HN 0.158 nan 8.290 nan 0.000 0.450 88 L N 4.792 125.999 121.223 -0.027 0.000 2.410 88 L HA 1.067 5.405 4.340 -0.002 0.000 0.270 88 L C -1.786 175.030 176.870 -0.090 0.000 0.983 88 L CA 0.003 54.794 54.840 -0.083 0.000 0.822 88 L CB 1.811 43.829 42.059 -0.068 0.000 1.285 88 L HN 0.968 nan 8.230 nan 0.000 0.409 89 A N 3.505 126.217 122.820 -0.180 0.000 2.594 89 A HA 0.824 5.143 4.320 -0.002 0.000 0.291 89 A C -1.843 175.566 177.584 -0.291 0.000 1.105 89 A CA -0.442 51.525 52.037 -0.117 0.000 0.694 89 A CB 1.040 20.012 19.000 -0.047 0.000 1.291 89 A HN 0.502 nan 8.150 nan 0.000 0.410 90 F N 0.449 120.386 119.950 -0.022 0.000 2.444 90 F HA 0.604 5.131 4.527 -0.001 0.000 0.342 90 F C 0.045 175.825 175.800 -0.033 0.000 1.121 90 F CA -0.252 57.735 58.000 -0.023 0.000 0.997 90 F CB 1.777 40.766 39.000 -0.020 0.000 1.130 90 F HN 0.292 nan 8.300 nan 0.000 0.454 91 I N 5.265 125.895 120.570 0.100 0.000 2.354 91 I HA 0.285 4.454 4.170 -0.002 0.000 0.286 91 I C -0.771 175.357 176.117 0.018 0.000 1.007 91 I CA -0.512 60.809 61.300 0.036 0.000 1.167 91 I CB 1.030 39.031 38.000 0.001 0.000 1.320 91 I HN 0.353 nan 8.210 nan 0.000 0.458 92 L N 7.088 128.256 121.223 -0.091 0.000 2.331 92 L HA 0.485 4.824 4.340 -0.002 0.000 0.278 92 L C -0.307 176.498 176.870 -0.108 0.000 1.106 92 L CA -0.689 54.022 54.840 -0.216 0.000 0.824 92 L CB 0.867 42.493 42.059 -0.721 0.000 1.142 92 L HN 0.269 nan 8.230 nan 0.000 0.443 93 V N 3.012 122.949 119.914 0.040 0.000 2.628 93 V HA 0.423 4.542 4.120 -0.002 0.000 0.306 93 V C -0.046 176.117 176.094 0.115 0.000 1.045 93 V CA -0.958 61.389 62.300 0.077 0.000 0.905 93 V CB 1.951 33.786 31.823 0.020 0.000 0.997 93 V HN 0.641 nan 8.190 nan 0.000 0.436 94 K N 2.893 123.353 120.400 0.100 0.000 2.235 94 K HA 0.773 5.092 4.320 -0.002 0.000 0.266 94 K C -1.429 175.149 176.600 -0.037 0.000 0.980 94 K CA -0.563 55.748 56.287 0.039 0.000 0.849 94 K CB 2.257 34.801 32.500 0.073 0.000 1.098 94 K HN 0.481 nan 8.250 nan 0.000 0.445 95 V N 2.554 122.395 119.914 -0.123 0.000 2.709 95 V HA 0.264 4.383 4.120 -0.002 0.000 0.308 95 V C -0.267 175.851 176.094 0.041 0.000 1.062 95 V CA -1.319 60.904 62.300 -0.128 0.000 0.901 95 V CB 1.802 33.373 31.823 -0.421 0.000 1.003 95 V HN 0.665 nan 8.190 nan 0.000 0.425 96 K N 2.182 122.643 120.400 0.103 0.000 2.524 96 K HA 0.182 4.501 4.320 -0.002 0.000 0.279 96 K C 1.349 178.112 176.600 0.272 0.000 0.993 96 K CA 0.482 56.857 56.287 0.146 0.000 1.030 96 K CB 0.539 33.098 32.500 0.099 0.000 0.891 96 K HN 0.911 nan 8.250 nan 0.000 0.488 97 A N 3.608 126.552 122.820 0.207 0.000 2.298 97 A HA -0.142 4.177 4.320 -0.002 0.000 0.215 97 A C 1.466 179.063 177.584 0.021 0.000 1.193 97 A CA 1.861 53.983 52.037 0.142 0.000 0.697 97 A CB -0.695 18.338 19.000 0.055 0.000 0.774 97 A HN 0.939 nan 8.150 nan 0.000 0.492 98 G N 0.396 109.248 108.800 0.087 0.000 2.672 98 G HA2 0.128 4.087 3.960 -0.002 0.000 0.200 98 G HA3 0.128 4.087 3.960 -0.002 0.000 0.200 98 G C 0.630 175.595 174.900 0.109 0.000 1.819 98 G CA 0.055 45.182 45.100 0.046 0.000 0.902 98 G HN 0.584 nan 8.290 nan 0.000 0.512 99 K N 1.300 121.794 120.400 0.156 0.000 2.034 99 K HA 0.104 4.423 4.320 -0.002 0.000 0.225 99 K C 0.301 177.076 176.600 0.292 0.000 1.190 99 K CA -0.091 56.297 56.287 0.169 0.000 1.152 99 K CB -0.091 32.472 32.500 0.106 0.000 1.300 99 K HN 0.351 nan 8.250 nan 0.000 0.268 100 Y N 1.454 121.771 120.300 0.027 0.000 2.206 100 Y HA -0.188 4.361 4.550 -0.002 0.000 0.292 100 Y C 2.903 178.820 175.900 0.029 0.000 1.123 100 Y CA 1.189 59.308 58.100 0.033 0.000 1.142 100 Y CB -0.535 37.946 38.460 0.035 0.000 1.006 100 Y HN 0.693 nan 8.280 nan 0.000 0.518 101 S N -0.269 115.549 115.700 0.198 0.000 2.428 101 S HA -0.131 4.338 4.470 -0.002 0.000 0.230 101 S C 1.612 176.256 174.600 0.073 0.000 1.014 101 S CA 1.128 59.393 58.200 0.108 0.000 0.957 101 S CB -0.354 62.890 63.200 0.073 0.000 0.784 101 S HN 0.533 nan 8.310 nan 0.000 0.499 102 E N 0.764 121.010 120.200 0.077 0.000 2.150 102 E HA -0.034 4.315 4.350 -0.002 0.000 0.193 102 E C 2.018 178.650 176.600 0.052 0.000 0.985 102 E CA 1.177 57.609 56.400 0.054 0.000 0.814 102 E CB -0.233 29.499 29.700 0.053 0.000 0.752 102 E HN 0.434 nan 8.360 nan 0.000 0.466 103 V N 1.268 121.219 119.914 0.063 0.000 2.515 103 V HA -0.203 3.916 4.120 -0.002 0.000 0.250 103 V C 2.250 178.370 176.094 0.044 0.000 1.058 103 V CA 1.581 63.911 62.300 0.050 0.000 1.064 103 V CB -0.547 31.296 31.823 0.034 0.000 0.675 103 V HN 0.289 nan 8.190 nan 0.000 0.461 104 A N -0.490 122.356 122.820 0.044 0.000 1.873 104 A HA -0.216 4.103 4.320 -0.002 0.000 0.215 104 A C 2.540 180.134 177.584 0.016 0.000 1.186 104 A CA 2.046 54.099 52.037 0.026 0.000 0.616 104 A CB -0.842 18.175 19.000 0.028 0.000 0.823 104 A HN 0.450 nan 8.150 nan 0.000 0.442 105 S N 0.049 115.759 115.700 0.017 0.000 2.369 105 S HA -0.275 4.194 4.470 -0.002 0.000 0.225 105 S C 2.016 176.614 174.600 -0.003 0.000 1.043 105 S CA 2.157 60.358 58.200 0.002 0.000 1.074 105 S CB -0.544 62.659 63.200 0.005 0.000 0.962 105 S HN 0.658 nan 8.310 nan 0.000 0.433 106 N N 0.412 119.122 118.700 0.017 0.000 2.381 106 N HA 0.099 4.838 4.740 -0.002 0.000 0.182 106 N C 1.560 177.125 175.510 0.090 0.000 1.025 106 N CA 0.758 53.826 53.050 0.030 0.000 0.888 106 N CB -0.240 38.282 38.487 0.058 0.000 0.965 106 N HN 0.420 nan 8.380 nan 0.000 0.438 107 L N -0.734 120.552 121.223 0.105 0.000 2.131 107 L HA 0.078 4.417 4.340 -0.002 0.000 0.206 107 L C 2.228 179.178 176.870 0.134 0.000 1.087 107 L CA 0.840 55.784 54.840 0.173 0.000 0.767 107 L CB -0.383 41.731 42.059 0.093 0.000 0.917 107 L HN 0.102 nan 8.230 nan 0.000 0.441 108 A N 0.175 123.013 122.820 0.029 0.000 2.019 108 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 108 A C 2.203 179.759 177.584 -0.046 0.000 1.164 108 A CA 1.300 53.328 52.037 -0.015 0.000 0.644 108 A CB -0.319 18.661 19.000 -0.034 0.000 0.805 108 A HN 0.316 nan 8.150 nan 0.000 0.449 109 K N -1.173 119.154 120.400 -0.122 0.000 2.360 109 K HA -0.097 4.222 4.320 -0.002 0.000 0.201 109 K C -0.586 175.849 176.600 -0.276 0.000 1.046 109 K CA 0.546 56.690 56.287 -0.239 0.000 0.945 109 K CB -0.227 32.064 32.500 -0.347 0.000 0.750 109 K HN 0.645 nan 8.250 nan 0.000 0.464 110 Y N 0.929 121.253 120.300 0.039 0.000 2.350 110 Y HA 0.114 4.663 4.550 -0.002 0.000 0.340 110 Y C -1.599 174.291 175.900 -0.018 0.000 1.006 110 Y CA -2.639 55.502 58.100 0.070 0.000 1.166 110 Y CB 0.988 39.561 38.460 0.188 0.000 1.168 110 Y HN -0.073 nan 8.280 nan 0.000 0.502 111 P HA -0.114 nan 4.420 nan 0.000 0.219 111 P C 0.665 177.900 177.300 -0.108 0.000 1.150 111 P CA 1.222 64.319 63.100 -0.005 0.000 0.814 111 P CB 0.428 32.133 31.700 0.009 0.000 0.787 112 E N -0.453 119.658 120.200 -0.148 0.000 2.153 112 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 112 E C 0.439 176.825 176.600 -0.357 0.000 0.988 112 E CA 0.622 56.802 56.400 -0.367 0.000 0.811 112 E CB -0.843 28.495 29.700 -0.604 0.000 0.746 112 E HN 0.250 nan 8.360 nan 0.000 0.466 113 I N 0.515 120.943 120.570 -0.236 0.000 2.436 113 I HA -0.044 4.125 4.170 -0.002 0.000 0.289 113 I C 0.938 176.966 176.117 -0.149 0.000 1.083 113 I CA 0.336 61.528 61.300 -0.180 0.000 1.372 113 I CB 1.307 39.265 38.000 -0.071 0.000 1.408 113 I HN -0.151 nan 8.210 nan 0.000 0.516 114 V N 5.365 125.174 119.914 -0.175 0.000 3.455 114 V HA 0.235 4.354 4.120 -0.002 0.000 0.250 114 V C 0.379 176.392 176.094 -0.134 0.000 1.230 114 V CA 0.663 62.871 62.300 -0.152 0.000 1.105 114 V CB 0.083 31.802 31.823 -0.174 0.000 0.850 114 V HN 0.732 nan 8.190 nan 0.000 0.461 115 E N -0.647 119.467 120.200 -0.144 0.000 2.278 115 E HA 0.549 4.898 4.350 -0.002 0.000 0.272 115 E C -1.653 174.803 176.600 -0.241 0.000 0.890 115 E CA -0.208 56.074 56.400 -0.196 0.000 0.770 115 E CB 3.042 32.761 29.700 0.032 0.000 1.212 115 E HN -0.036 nan 8.360 nan 0.000 0.415 116 V N 3.689 123.342 119.914 -0.436 0.000 2.531 116 V HA 0.466 4.584 4.120 -0.002 0.000 0.301 116 V C -1.417 174.383 176.094 -0.490 0.000 1.034 116 V CA -0.677 61.445 62.300 -0.298 0.000 0.865 116 V CB 0.850 32.581 31.823 -0.153 0.000 0.995 116 V HN 0.589 nan 8.190 nan 0.000 0.424 117 Y N 1.965 122.291 120.300 0.043 0.000 2.442 117 Y HA 0.478 5.027 4.550 -0.002 0.000 0.344 117 Y C 0.089 176.024 175.900 0.058 0.000 0.976 117 Y CA -0.743 57.388 58.100 0.052 0.000 1.040 117 Y CB 1.926 40.421 38.460 0.058 0.000 1.228 117 Y HN 0.637 nan 8.280 nan 0.000 0.451 118 E N 2.501 122.835 120.200 0.224 0.000 2.200 118 E HA 0.548 4.897 4.350 -0.002 0.000 0.283 118 E C -0.796 175.921 176.600 0.195 0.000 1.015 118 E CA -0.280 56.242 56.400 0.204 0.000 0.819 118 E CB 0.895 30.740 29.700 0.242 0.000 1.081 118 E HN 0.791 nan 8.360 nan 0.000 0.397 119 T N 0.529 115.186 114.554 0.173 0.000 2.654 119 T HA 0.553 4.902 4.350 -0.002 0.000 0.289 119 T C 0.082 174.858 174.700 0.125 0.000 1.062 119 T CA -0.608 61.569 62.100 0.128 0.000 1.041 119 T CB 1.326 70.255 68.868 0.101 0.000 1.417 119 T HN 0.494 nan 8.240 nan 0.000 0.510 120 T N -2.930 111.674 114.554 0.084 0.000 2.910 120 T HA 0.795 5.144 4.350 -0.002 0.000 0.287 120 T C 0.787 175.517 174.700 0.049 0.000 1.050 120 T CA 0.253 62.393 62.100 0.067 0.000 1.011 120 T CB 0.968 69.863 68.868 0.044 0.000 1.195 120 T HN 2.342 nan 8.240 nan 0.000 0.540 121 G N 0.981 109.797 108.800 0.027 0.000 2.568 121 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.222 121 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.222 121 G C 0.238 175.124 174.900 -0.024 0.000 1.321 121 G CA 0.337 45.440 45.100 0.006 0.000 0.893 121 G HN 0.758 nan 8.290 nan 0.000 0.569 122 D N -0.448 119.916 120.400 -0.059 0.000 2.158 122 D HA -0.027 4.612 4.640 -0.002 0.000 0.197 122 D C 0.771 176.777 176.300 -0.489 0.000 0.995 122 D CA 1.943 55.790 54.000 -0.255 0.000 0.846 122 D CB -0.069 40.571 40.800 -0.268 0.000 0.941 122 D HN 0.367 nan 8.370 nan 0.000 0.456 123 Y N -0.077 120.211 120.300 -0.020 0.000 2.485 123 Y HA 0.205 4.754 4.550 -0.001 0.000 0.345 123 Y C 0.930 176.820 175.900 -0.016 0.000 0.998 123 Y CA -1.081 57.009 58.100 -0.017 0.000 1.059 123 Y CB 1.467 39.917 38.460 -0.016 0.000 1.234 123 Y HN -0.331 nan 8.280 nan 0.000 0.461 124 D N 1.138 121.588 120.400 0.083 0.000 2.317 124 D HA 0.041 4.680 4.640 -0.002 0.000 0.211 124 D C 0.019 176.296 176.300 -0.038 0.000 0.966 124 D CA 1.429 55.404 54.000 -0.043 0.000 0.876 124 D CB 0.295 40.878 40.800 -0.361 0.000 0.927 124 D HN 0.456 nan 8.370 nan 0.000 0.519 125 M N -0.253 119.361 119.600 0.024 0.000 2.520 125 M HA 0.349 4.828 4.480 -0.002 0.000 0.280 125 M C -1.491 174.869 176.300 0.101 0.000 1.232 125 M CA -0.775 54.558 55.300 0.055 0.000 0.892 125 M CB 3.668 36.264 32.600 -0.006 0.000 1.728 125 M HN -0.457 nan 8.290 nan 0.000 0.475 126 V N 2.409 122.421 119.914 0.164 0.000 2.487 126 V HA 0.584 4.703 4.120 -0.002 0.000 0.298 126 V C -0.866 175.373 176.094 0.242 0.000 1.028 126 V CA -0.707 61.721 62.300 0.213 0.000 0.860 126 V CB 2.138 34.118 31.823 0.261 0.000 0.991 126 V HN 0.648 nan 8.190 nan 0.000 0.427 127 V N 5.025 125.038 119.914 0.165 0.000 2.407 127 V HA 0.421 4.540 4.120 -0.002 0.000 0.291 127 V C 0.029 176.086 176.094 -0.062 0.000 1.018 127 V CA -0.887 61.443 62.300 0.051 0.000 0.842 127 V CB 1.771 33.591 31.823 -0.005 0.000 0.996 127 V HN 0.831 nan 8.190 nan 0.000 0.426 128 K N 4.601 124.909 120.400 -0.153 0.000 2.276 128 K HA 0.607 4.926 4.320 -0.002 0.000 0.285 128 K C -1.169 175.233 176.600 -0.331 0.000 1.062 128 K CA -0.428 55.593 56.287 -0.444 0.000 0.918 128 K CB 1.141 33.392 32.500 -0.415 0.000 1.055 128 K HN 0.593 nan 8.250 nan 0.000 0.477 129 I N 3.247 123.595 120.570 -0.369 0.000 2.689 129 I HA 0.381 4.550 4.170 -0.002 0.000 0.299 129 I C -1.289 174.646 176.117 -0.303 0.000 1.059 129 I CA -0.620 60.483 61.300 -0.329 0.000 1.055 129 I CB 1.752 39.562 38.000 -0.316 0.000 1.243 129 I HN 0.609 nan 8.210 nan 0.000 0.425 130 R N 4.560 124.868 120.500 -0.320 0.000 2.476 130 R HA 0.654 4.993 4.340 -0.002 0.000 0.305 130 R C -0.952 175.266 176.300 -0.137 0.000 0.965 130 R CA -0.688 55.275 56.100 -0.229 0.000 0.867 130 R CB 1.919 32.033 30.300 -0.309 0.000 1.176 130 R HN 0.786 nan 8.270 nan 0.000 0.447 131 T N -1.793 112.806 114.554 0.075 0.000 2.831 131 T HA 0.354 4.703 4.350 -0.002 0.000 0.287 131 T C 0.701 175.556 174.700 0.258 0.000 1.070 131 T CA -1.006 61.215 62.100 0.201 0.000 1.010 131 T CB 2.090 71.000 68.868 0.070 0.000 1.264 131 T HN 0.398 nan 8.240 nan 0.000 0.532 132 K N 0.663 121.127 120.400 0.106 0.000 2.186 132 K HA 0.151 4.470 4.320 -0.002 0.000 0.202 132 K C 0.194 176.781 176.600 -0.021 0.000 1.052 132 K CA 0.895 57.136 56.287 -0.076 0.000 0.965 132 K CB -0.123 32.282 32.500 -0.159 0.000 0.746 132 K HN 0.761 nan 8.250 nan 0.000 0.457 133 N N -2.549 116.163 118.700 0.020 0.000 3.179 133 N HA -0.051 4.688 4.740 -0.002 0.000 0.250 133 N C 0.287 175.813 175.510 0.028 0.000 1.507 133 N CA -0.255 52.803 53.050 0.014 0.000 0.883 133 N CB 0.609 39.095 38.487 -0.001 0.000 1.435 133 N HN -0.173 nan 8.380 nan 0.000 0.532 134 S N -1.285 114.425 115.700 0.017 0.000 2.419 134 S HA -0.207 4.262 4.470 -0.002 0.000 0.235 134 S C 1.217 175.831 174.600 0.022 0.000 1.019 134 S CA 1.473 59.683 58.200 0.017 0.000 0.982 134 S CB -0.478 62.727 63.200 0.007 0.000 0.789 134 S HN 0.647 nan 8.310 nan 0.000 0.490 135 E N 1.103 121.314 120.200 0.018 0.000 2.028 135 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 135 E C 2.281 178.902 176.600 0.035 0.000 0.988 135 E CA 1.017 57.426 56.400 0.015 0.000 0.799 135 E CB -0.161 29.542 29.700 0.004 0.000 0.755 135 E HN 0.600 nan 8.360 nan 0.000 0.447 136 E N 0.440 120.678 120.200 0.063 0.000 2.097 136 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 136 E C 2.251 178.986 176.600 0.225 0.000 1.000 136 E CA 0.879 57.364 56.400 0.141 0.000 0.804 136 E CB -0.171 29.644 29.700 0.191 0.000 0.740 136 E HN 0.171 nan 8.360 nan 0.000 0.454 137 L N 1.912 123.223 121.223 0.146 0.000 2.043 137 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 137 L C 1.992 178.926 176.870 0.108 0.000 1.075 137 L CA 2.040 56.954 54.840 0.123 0.000 0.752 137 L CB -0.797 41.290 42.059 0.046 0.000 0.891 137 L HN 0.085 nan 8.230 nan 0.000 0.432 138 N N -0.302 118.432 118.700 0.056 0.000 2.104 138 N HA -0.226 4.513 4.740 -0.002 0.000 0.190 138 N C 1.568 177.073 175.510 -0.008 0.000 1.024 138 N CA 2.050 55.111 53.050 0.019 0.000 0.853 138 N CB -0.278 38.210 38.487 0.001 0.000 1.008 138 N HN 0.571 nan 8.380 nan 0.000 0.424 139 N N -1.123 117.553 118.700 -0.040 0.000 2.104 139 N HA -0.124 4.615 4.740 -0.002 0.000 0.190 139 N C 1.271 176.631 175.510 -0.250 0.000 1.024 139 N CA 1.436 54.384 53.050 -0.170 0.000 0.853 139 N CB -0.293 38.031 38.487 -0.271 0.000 1.008 139 N HN 0.233 nan 8.380 nan 0.000 0.424 140 F N 0.570 120.445 119.950 -0.124 0.000 2.259 140 F HA 0.059 4.585 4.527 -0.002 0.000 0.298 140 F C 1.929 177.648 175.800 -0.135 0.000 1.088 140 F CA 0.502 58.391 58.000 -0.186 0.000 1.358 140 F CB -0.131 38.755 39.000 -0.190 0.000 1.040 140 F HN -0.007 nan 8.300 nan 0.000 0.505 141 L N -0.354 120.912 121.223 0.072 0.000 2.056 141 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 141 L C 1.966 178.836 176.870 -0.001 0.000 1.078 141 L CA 1.166 56.024 54.840 0.029 0.000 0.749 141 L CB -0.491 41.579 42.059 0.019 0.000 0.901 141 L HN 0.024 nan 8.230 nan 0.000 0.433 142 D N -0.168 120.215 120.400 -0.028 0.000 2.144 142 D HA -0.144 4.494 4.640 -0.002 0.000 0.200 142 D C 2.373 178.645 176.300 -0.048 0.000 0.978 142 D CA 1.083 55.060 54.000 -0.038 0.000 0.833 142 D CB -0.130 40.641 40.800 -0.049 0.000 0.961 142 D HN 0.254 nan 8.370 nan 0.000 0.470 143 L N 0.529 121.696 121.223 -0.094 0.000 2.046 143 L HA -0.165 4.173 4.340 -0.002 0.000 0.208 143 L C 2.291 179.155 176.870 -0.011 0.000 1.077 143 L CA 0.541 55.329 54.840 -0.086 0.000 0.747 143 L CB -0.344 41.574 42.059 -0.235 0.000 0.896 143 L HN 0.051 nan 8.230 nan 0.000 0.432 144 I N 0.487 121.057 120.570 0.000 0.000 2.127 144 I HA -0.195 3.974 4.170 -0.002 0.000 0.241 144 I C 2.715 178.851 176.117 0.031 0.000 1.075 144 I CA 1.906 63.226 61.300 0.033 0.000 1.334 144 I CB -2.091 35.930 38.000 0.035 0.000 1.040 144 I HN 0.230 nan 8.210 nan 0.000 0.405 145 G N 0.630 109.442 108.800 0.020 0.000 2.462 145 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.220 145 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.220 145 G C 1.489 176.402 174.900 0.021 0.000 1.121 145 G CA 1.093 46.205 45.100 0.021 0.000 0.758 145 G HN 0.556 nan 8.290 nan 0.000 0.559 146 S N -0.021 115.691 115.700 0.019 0.000 2.575 146 S HA 0.318 4.787 4.470 -0.002 0.000 0.215 146 S C 0.575 175.195 174.600 0.033 0.000 0.966 146 S CA -0.537 57.675 58.200 0.021 0.000 0.911 146 S CB 0.306 63.514 63.200 0.013 0.000 0.780 146 S HN 0.034 nan 8.310 nan 0.000 0.514 147 I N 4.561 125.157 120.570 0.043 0.000 2.517 147 I HA 0.228 4.397 4.170 -0.002 0.000 0.285 147 I C -2.243 173.898 176.117 0.041 0.000 1.106 147 I CA -3.194 58.137 61.300 0.052 0.000 1.402 147 I CB -0.598 37.441 38.000 0.066 0.000 1.399 147 I HN 0.015 nan 8.210 nan 0.000 0.535 148 P HA 0.054 nan 4.420 nan 0.000 0.256 148 P C 0.907 178.230 177.300 0.039 0.000 1.173 148 P CA 0.804 63.925 63.100 0.035 0.000 0.768 148 P CB 0.413 32.133 31.700 0.033 0.000 0.758 149 G N 2.094 110.916 108.800 0.037 0.000 2.259 149 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 149 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 149 G C -0.016 174.903 174.900 0.031 0.000 1.001 149 G CA -0.241 44.884 45.100 0.041 0.000 0.627 149 G HN 0.519 nan 8.290 nan 0.000 0.501 150 V N 2.612 122.542 119.914 0.027 0.000 2.446 150 V HA 0.384 4.503 4.120 -0.002 0.000 0.276 150 V C 1.155 177.266 176.094 0.028 0.000 1.030 150 V CA 1.304 63.617 62.300 0.022 0.000 1.033 150 V CB 0.982 32.822 31.823 0.028 0.000 0.993 150 V HN 0.671 nan 8.190 nan 0.000 0.477 151 E N 3.818 124.036 120.200 0.030 0.000 2.603 151 E HA 0.544 4.893 4.350 -0.002 0.000 0.211 151 E C 0.490 177.121 176.600 0.051 0.000 0.995 151 E CA 0.072 56.494 56.400 0.036 0.000 0.990 151 E CB 1.071 30.790 29.700 0.032 0.000 1.036 151 E HN 0.741 nan 8.360 nan 0.000 0.475 152 G N 0.674 109.514 108.800 0.066 0.000 2.358 152 G HA2 0.343 4.302 3.960 -0.002 0.000 0.301 152 G HA3 0.343 4.302 3.960 -0.002 0.000 0.301 152 G C -0.935 174.041 174.900 0.127 0.000 1.539 152 G CA -0.252 44.905 45.100 0.095 0.000 0.893 152 G HN 0.233 nan 8.290 nan 0.000 0.636 153 T N -2.017 112.609 114.554 0.120 0.000 2.896 153 T HA 0.755 5.104 4.350 -0.002 0.000 0.297 153 T C -1.061 173.696 174.700 0.095 0.000 1.108 153 T CA -0.732 61.422 62.100 0.089 0.000 1.004 153 T CB 2.192 71.081 68.868 0.035 0.000 1.159 153 T HN 1.248 nan 8.240 nan 0.000 0.499 154 H N 0.278 119.249 119.070 -0.165 0.000 2.906 154 H HA 0.547 5.102 4.556 -0.001 0.000 0.324 154 H C -0.990 174.240 175.328 -0.163 0.000 0.973 154 H CA -0.415 55.528 56.048 -0.175 0.000 1.321 154 H CB 1.255 30.822 29.762 -0.325 0.000 1.535 154 H HN 0.746 nan 8.280 nan 0.000 0.518 155 T N 6.899 121.405 114.554 -0.079 0.000 2.749 155 T HA 0.332 4.681 4.350 -0.002 0.000 0.287 155 T C -0.118 174.587 174.700 0.008 0.000 0.970 155 T CA -0.549 61.545 62.100 -0.010 0.000 0.980 155 T CB 0.529 69.379 68.868 -0.029 0.000 0.924 155 T HN 0.521 nan 8.240 nan 0.000 0.456 156 M N 3.509 123.172 119.600 0.105 0.000 2.456 156 M HA 0.562 5.041 4.480 -0.002 0.000 0.324 156 M C -0.945 175.426 176.300 0.119 0.000 1.124 156 M CA -0.939 54.430 55.300 0.115 0.000 0.959 156 M CB 1.862 34.550 32.600 0.146 0.000 1.692 156 M HN 0.348 nan 8.290 nan 0.000 0.444 157 I N 2.063 122.682 120.570 0.082 0.000 2.404 157 I HA 0.298 4.467 4.170 -0.002 0.000 0.293 157 I C -0.433 175.734 176.117 0.084 0.000 0.992 157 I CA -0.539 60.803 61.300 0.070 0.000 1.149 157 I CB 2.009 40.028 38.000 0.032 0.000 1.315 157 I HN 0.365 nan 8.210 nan 0.000 0.446 158 V N 7.654 127.623 119.914 0.093 0.000 2.479 158 V HA 0.051 4.170 4.120 -0.002 0.000 0.281 158 V C 1.112 177.232 176.094 0.042 0.000 1.031 158 V CA 0.234 62.589 62.300 0.091 0.000 1.038 158 V CB 0.452 32.335 31.823 0.100 0.000 0.981 158 V HN 0.640 nan 8.190 nan 0.000 0.478 159 L N 3.560 124.801 121.223 0.031 0.000 2.357 159 L HA 0.345 4.684 4.340 -0.002 0.000 0.211 159 L C 0.975 177.832 176.870 -0.023 0.000 1.075 159 L CA 0.687 55.531 54.840 0.008 0.000 0.830 159 L CB 0.093 42.159 42.059 0.013 0.000 0.996 159 L HN 0.534 nan 8.230 nan 0.000 0.467 160 K N -0.736 119.636 120.400 -0.046 0.000 2.551 160 K HA 0.385 4.704 4.320 -0.002 0.000 0.269 160 K C -1.385 175.120 176.600 -0.158 0.000 0.949 160 K CA -0.428 55.775 56.287 -0.140 0.000 0.849 160 K CB 2.572 34.927 32.500 -0.241 0.000 1.411 160 K HN -0.345 nan 8.250 nan 0.000 0.432 161 T N 2.406 116.844 114.554 -0.193 0.000 2.864 161 T HA 0.272 4.621 4.350 -0.002 0.000 0.310 161 T C 0.440 175.039 174.700 -0.168 0.000 1.040 161 T CA -0.559 61.473 62.100 -0.112 0.000 0.977 161 T CB 0.417 69.263 68.868 -0.036 0.000 0.976 161 T HN 0.470 nan 8.240 nan 0.000 0.459 162 H N 2.244 121.324 119.070 0.018 0.000 2.415 162 H HA 0.246 4.801 4.556 -0.002 0.000 0.297 162 H C 0.802 176.137 175.328 0.011 0.000 1.048 162 H CA 0.724 56.779 56.048 0.011 0.000 1.365 162 H CB 0.646 30.412 29.762 0.006 0.000 1.421 162 H HN 0.348 nan 8.280 nan 0.000 0.533 163 K N 0.169 120.645 120.400 0.127 0.000 2.550 163 K HA 0.181 4.500 4.320 -0.002 0.000 0.252 163 K C -1.522 175.113 176.600 0.057 0.000 0.943 163 K CA -0.338 55.995 56.287 0.076 0.000 0.806 163 K CB 2.448 34.988 32.500 0.067 0.000 1.289 163 K HN 0.045 nan 8.250 nan 0.000 0.435 164 E N 3.278 123.502 120.200 0.041 0.000 2.542 164 E HA 0.137 4.486 4.350 -0.002 0.000 0.298 164 E C -1.971 174.646 176.600 0.028 0.000 0.980 164 E CA -0.297 56.125 56.400 0.038 0.000 0.792 164 E CB 1.697 31.419 29.700 0.037 0.000 1.463 164 E HN 0.541 nan 8.360 nan 0.000 0.389 165 T N 0.980 115.549 114.554 0.025 0.000 2.893 165 T HA 0.286 4.635 4.350 -0.002 0.000 0.291 165 T C 1.088 175.796 174.700 0.015 0.000 1.028 165 T CA 0.125 62.235 62.100 0.017 0.000 0.995 165 T CB 1.632 70.509 68.868 0.014 0.000 1.051 165 T HN 0.410 nan 8.240 nan 0.000 0.470 166 T N 0.661 115.220 114.554 0.008 0.000 3.067 166 T HA 0.220 4.569 4.350 -0.002 0.000 0.257 166 T C 0.455 175.152 174.700 -0.005 0.000 1.105 166 T CA 0.185 62.286 62.100 0.002 0.000 1.104 166 T CB -0.275 68.590 68.868 -0.006 0.000 0.925 166 T HN 0.714 nan 8.240 nan 0.000 0.498 167 E N 1.878 122.076 120.200 -0.004 0.000 2.406 167 E HA 0.239 4.588 4.350 -0.002 0.000 0.258 167 E C -0.329 176.266 176.600 -0.007 0.000 1.043 167 E CA -0.175 56.220 56.400 -0.009 0.000 0.929 167 E CB 0.503 30.201 29.700 -0.004 0.000 0.969 167 E HN 0.518 nan 8.360 nan 0.000 0.462 168 L N 5.532 126.747 121.223 -0.012 0.000 2.439 168 L HA 0.340 4.678 4.340 -0.002 0.000 0.261 168 L C -1.701 175.163 176.870 -0.009 0.000 1.153 168 L CA -2.032 52.802 54.840 -0.011 0.000 0.808 168 L CB 0.026 42.077 42.059 -0.014 0.000 1.126 168 L HN 0.370 nan 8.230 nan 0.000 0.460 169 P HA 0.432 nan 4.420 nan 0.000 0.276 169 P C -0.858 176.438 177.300 -0.007 0.000 1.261 169 P CA -0.272 62.825 63.100 -0.006 0.000 0.800 169 P CB 1.513 33.209 31.700 -0.006 0.000 1.066 170 I N 0.000 120.567 120.570 -0.005 0.000 2.984 170 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 170 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 170 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494