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 2znz_1_C DATA FIRST_RESID 27 DATA SEQUENCE EIDKKIIKIL QNDGKAPLRE ISKITGLAES TIHERIRKLR ESGVIKKFTA DATA SEQUENCE IIDPEALGYS MLAFILVKVK AGKYSEVASN LAKYPEIVEV YETTGDYDMV DATA SEQUENCE VKIRTKNSEE LNNFLDLIGS IPGVEGTHTM IVLKTHKETT ELPI 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.602 176.600 0.004 0.000 1.382 27 E CA 0.000 56.401 56.400 0.002 0.000 0.976 27 E CB 0.000 29.701 29.700 0.002 0.000 0.812 28 I N 1.242 121.815 120.570 0.006 0.000 2.480 28 I HA -0.083 4.087 4.170 0.000 0.000 0.251 28 I C 1.269 177.391 176.117 0.009 0.000 1.124 28 I CA 0.999 62.304 61.300 0.008 0.000 1.444 28 I CB 0.004 38.010 38.000 0.010 0.000 1.098 28 I HN 0.087 nan 8.210 nan 0.000 0.428 29 D N 1.441 121.845 120.400 0.007 0.000 2.133 29 D HA -0.204 4.436 4.640 0.000 0.000 0.195 29 D C 2.088 178.390 176.300 0.002 0.000 0.997 29 D CA 1.309 55.312 54.000 0.005 0.000 0.840 29 D CB -0.186 40.615 40.800 0.002 0.000 0.947 29 D HN 0.308 nan 8.370 nan 0.000 0.452 30 K N 0.616 121.017 120.400 0.000 0.000 2.063 30 K HA -0.154 4.166 4.320 0.000 0.000 0.208 30 K C 2.138 178.738 176.600 0.000 0.000 1.048 30 K CA 1.204 57.490 56.287 -0.002 0.000 0.928 30 K CB -0.075 32.423 32.500 -0.002 0.000 0.713 30 K HN 0.274 nan 8.250 nan 0.000 0.442 31 K N 0.600 121.002 120.400 0.004 0.000 2.228 31 K HA -0.027 4.293 4.320 0.000 0.000 0.202 31 K C 1.952 178.559 176.600 0.011 0.000 1.051 31 K CA 0.965 57.256 56.287 0.007 0.000 0.960 31 K CB -0.112 32.392 32.500 0.008 0.000 0.743 31 K HN 0.066 nan 8.250 nan 0.000 0.458 32 I N 1.545 122.123 120.570 0.013 0.000 2.202 32 I HA -0.219 3.951 4.170 0.000 0.000 0.242 32 I C 2.402 178.530 176.117 0.017 0.000 1.091 32 I CA 1.096 62.409 61.300 0.020 0.000 1.368 32 I CB -0.208 37.806 38.000 0.024 0.000 1.058 32 I HN 0.059 nan 8.210 nan 0.000 0.410 33 I N 0.830 121.403 120.570 0.004 0.000 2.208 33 I HA -0.339 3.831 4.170 0.000 0.000 0.245 33 I C 2.619 178.729 176.117 -0.012 0.000 1.097 33 I CA 1.513 62.805 61.300 -0.013 0.000 1.363 33 I CB -0.337 37.650 38.000 -0.022 0.000 1.051 33 I HN 0.176 nan 8.210 nan 0.000 0.413 34 K N 1.038 121.436 120.400 -0.004 0.000 2.103 34 K HA -0.197 4.123 4.320 0.000 0.000 0.207 34 K C 2.082 178.685 176.600 0.005 0.000 1.048 34 K CA 1.413 57.699 56.287 -0.002 0.000 0.930 34 K CB 0.067 32.568 32.500 0.000 0.000 0.716 34 K HN 0.191 nan 8.250 nan 0.000 0.444 35 I N 1.195 121.773 120.570 0.013 0.000 2.163 35 I HA -0.250 3.920 4.170 0.000 0.000 0.240 35 I C 2.243 178.380 176.117 0.032 0.000 1.081 35 I CA 1.331 62.645 61.300 0.023 0.000 1.353 35 I CB -0.832 37.185 38.000 0.029 0.000 1.054 35 I HN 0.257 nan 8.210 nan 0.000 0.407 36 L N -0.070 121.177 121.223 0.039 0.000 2.217 36 L HA -0.170 4.170 4.340 0.000 0.000 0.211 36 L C 2.622 179.501 176.870 0.016 0.000 1.107 36 L CA 0.874 55.751 54.840 0.062 0.000 0.783 36 L CB -0.509 41.608 42.059 0.098 0.000 0.919 36 L HN 0.329 nan 8.230 nan 0.000 0.442 37 Q N -0.271 119.520 119.800 -0.015 0.000 2.079 37 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 37 Q C 2.041 178.038 176.000 -0.005 0.000 0.974 37 Q CA 1.252 57.038 55.803 -0.028 0.000 0.840 37 Q CB -0.103 28.617 28.738 -0.030 0.000 0.898 37 Q HN 0.448 nan 8.270 nan 0.000 0.430 38 N N 0.827 119.531 118.700 0.006 0.000 2.084 38 N HA -0.125 4.615 4.740 0.000 0.000 0.190 38 N C -0.342 175.181 175.510 0.022 0.000 1.030 38 N CA 1.220 54.277 53.050 0.013 0.000 0.849 38 N CB 0.200 38.695 38.487 0.013 0.000 1.012 38 N HN 0.099 nan 8.380 nan 0.000 0.423 39 D N -1.970 118.451 120.400 0.034 0.000 2.470 39 D HA 0.320 4.960 4.640 0.000 0.000 0.233 39 D C 0.473 176.821 176.300 0.080 0.000 1.372 39 D CA -0.366 53.663 54.000 0.048 0.000 0.994 39 D CB 0.831 41.654 40.800 0.039 0.000 1.377 39 D HN 0.079 nan 8.370 nan 0.000 0.586 40 G N 2.787 111.656 108.800 0.115 0.000 2.679 40 G HA2 -0.143 3.817 3.960 0.000 0.000 0.212 40 G HA3 -0.143 3.817 3.960 0.000 0.000 0.212 40 G C 1.180 176.194 174.900 0.189 0.000 1.137 40 G CA 0.243 45.484 45.100 0.236 0.000 0.787 40 G HN 0.334 nan 8.290 nan 0.000 0.534 41 K N 0.750 121.209 120.400 0.098 0.000 2.446 41 K HA 0.483 4.803 4.320 0.000 0.000 0.203 41 K C 0.881 177.501 176.600 0.033 0.000 1.027 41 K CA -0.202 56.112 56.287 0.045 0.000 1.166 41 K CB 0.148 32.669 32.500 0.034 0.000 0.869 41 K HN 0.143 nan 8.250 nan 0.000 0.504 42 A N 2.644 125.494 122.820 0.050 0.000 2.444 42 A HA 0.259 4.580 4.320 0.000 0.000 0.273 42 A C -2.211 175.391 177.584 0.029 0.000 1.136 42 A CA -1.120 50.940 52.037 0.039 0.000 0.799 42 A CB -0.366 18.663 19.000 0.047 0.000 1.081 42 A HN 0.159 nan 8.150 nan 0.000 0.509 43 P HA 0.185 nan 4.420 nan 0.000 0.279 43 P C 0.882 178.196 177.300 0.023 0.000 1.239 43 P CA -0.428 62.682 63.100 0.016 0.000 0.789 43 P CB 0.770 32.477 31.700 0.011 0.000 0.933 44 L N 1.159 122.400 121.223 0.029 0.000 2.137 44 L HA -0.227 4.113 4.340 0.000 0.000 0.213 44 L C 2.799 179.685 176.870 0.027 0.000 1.085 44 L CA 1.576 56.438 54.840 0.037 0.000 0.760 44 L CB -0.836 41.255 42.059 0.052 0.000 0.893 44 L HN 0.486 nan 8.230 nan 0.000 0.434 45 R N 0.507 121.019 120.500 0.019 0.000 2.070 45 R HA -0.234 4.106 4.340 0.000 0.000 0.232 45 R C 2.368 178.677 176.300 0.015 0.000 1.138 45 R CA 1.953 58.062 56.100 0.014 0.000 0.936 45 R CB -0.128 30.177 30.300 0.010 0.000 0.839 45 R HN 0.228 nan 8.270 nan 0.000 0.429 46 E N 0.610 120.820 120.200 0.016 0.000 2.110 46 E HA -0.161 4.189 4.350 0.000 0.000 0.193 46 E C 1.761 178.372 176.600 0.019 0.000 0.988 46 E CA 1.525 57.935 56.400 0.016 0.000 0.804 46 E CB -0.209 29.501 29.700 0.017 0.000 0.745 46 E HN 0.448 nan 8.360 nan 0.000 0.458 47 I N -0.096 120.487 120.570 0.023 0.000 2.113 47 I HA -0.274 3.896 4.170 0.000 0.000 0.238 47 I C 2.405 178.534 176.117 0.021 0.000 1.070 47 I CA 1.321 62.636 61.300 0.025 0.000 1.332 47 I CB -0.538 37.481 38.000 0.031 0.000 1.044 47 I HN 0.049 nan 8.210 nan 0.000 0.402 48 S N 0.341 116.053 115.700 0.021 0.000 2.387 48 S HA -0.268 4.202 4.470 0.000 0.000 0.230 48 S C 2.013 176.621 174.600 0.014 0.000 1.035 48 S CA 1.614 59.825 58.200 0.018 0.000 1.014 48 S CB -0.302 62.908 63.200 0.017 0.000 0.836 48 S HN 0.323 nan 8.310 nan 0.000 0.466 49 K N 0.447 120.855 120.400 0.013 0.000 2.097 49 K HA 0.028 4.348 4.320 0.000 0.000 0.206 49 K C 1.920 178.527 176.600 0.011 0.000 1.049 49 K CA 1.215 57.508 56.287 0.011 0.000 0.933 49 K CB -0.114 32.392 32.500 0.010 0.000 0.717 49 K HN 0.381 nan 8.250 nan 0.000 0.442 50 I N -0.797 119.780 120.570 0.012 0.000 3.265 50 I HA -0.107 4.064 4.170 0.000 0.000 0.282 50 I C 1.895 178.019 176.117 0.011 0.000 1.207 50 I CA 0.645 61.952 61.300 0.011 0.000 1.449 50 I CB 0.351 38.358 38.000 0.012 0.000 1.121 50 I HN 0.123 nan 8.210 nan 0.000 0.442 51 T N -1.047 113.515 114.554 0.013 0.000 2.983 51 T HA 0.200 4.550 4.350 0.000 0.000 0.250 51 T C 1.385 176.091 174.700 0.011 0.000 1.037 51 T CA 1.270 63.377 62.100 0.013 0.000 1.142 51 T CB 0.068 68.945 68.868 0.015 0.000 0.876 51 T HN 0.608 nan 8.240 nan 0.000 0.455 52 G N 0.494 109.301 108.800 0.012 0.000 2.313 52 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 52 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 52 G C -0.021 174.886 174.900 0.011 0.000 1.023 52 G CA 0.146 45.252 45.100 0.010 0.000 0.626 52 G HN 0.599 nan 8.290 nan 0.000 0.503 53 L N 2.345 123.576 121.223 0.014 0.000 2.464 53 L HA 0.770 5.110 4.340 0.000 0.000 0.264 53 L C 1.250 178.131 176.870 0.017 0.000 1.199 53 L CA 0.493 55.342 54.840 0.015 0.000 0.818 53 L CB 0.710 42.779 42.059 0.017 0.000 1.102 53 L HN 1.002 nan 8.230 nan 0.000 0.473 54 A N 2.244 125.074 122.820 0.017 0.000 2.466 54 A HA 0.199 4.519 4.320 0.000 0.000 0.238 54 A C 0.782 178.382 177.584 0.026 0.000 1.074 54 A CA 0.286 52.334 52.037 0.018 0.000 0.774 54 A CB -0.115 18.894 19.000 0.015 0.000 1.015 54 A HN 0.864 nan 8.150 nan 0.000 0.498 55 E N 0.967 121.183 120.200 0.026 0.000 2.465 55 E HA 0.059 4.409 4.350 0.000 0.000 0.191 55 E C 0.578 177.211 176.600 0.054 0.000 1.053 55 E CA 0.717 57.142 56.400 0.041 0.000 0.869 55 E CB 0.088 29.808 29.700 0.034 0.000 0.977 55 E HN 0.456 nan 8.360 nan 0.000 0.483 56 S N 0.873 116.595 115.700 0.037 0.000 2.456 56 S HA -0.093 4.377 4.470 0.000 0.000 0.224 56 S C 2.089 176.731 174.600 0.069 0.000 1.035 56 S CA 1.130 59.351 58.200 0.035 0.000 0.940 56 S CB 0.124 63.328 63.200 0.007 0.000 0.799 56 S HN 0.560 nan 8.310 nan 0.000 0.508 57 T N 1.641 116.228 114.554 0.054 0.000 2.732 57 T HA 0.113 4.463 4.350 0.000 0.000 0.261 57 T C 1.797 176.535 174.700 0.062 0.000 1.040 57 T CA 0.657 62.788 62.100 0.052 0.000 1.145 57 T CB -0.776 68.112 68.868 0.033 0.000 0.866 57 T HN 0.242 nan 8.240 nan 0.000 0.427 58 I N 1.453 122.060 120.570 0.062 0.000 2.145 58 I HA -0.302 3.868 4.170 0.000 0.000 0.244 58 I C 2.951 179.112 176.117 0.073 0.000 1.075 58 I CA 2.036 63.372 61.300 0.060 0.000 1.332 58 I CB -0.568 37.465 38.000 0.055 0.000 1.033 58 I HN 0.434 nan 8.210 nan 0.000 0.410 59 H N 0.803 119.881 119.070 0.012 0.000 2.353 59 H HA -0.159 4.397 4.556 0.000 0.000 0.300 59 H C 2.041 177.377 175.328 0.014 0.000 1.090 59 H CA 1.501 57.555 56.048 0.010 0.000 1.327 59 H CB 0.194 29.956 29.762 0.000 0.000 1.383 59 H HN 0.308 nan 8.280 nan 0.000 0.508 60 E N 0.526 120.806 120.200 0.133 0.000 2.152 60 E HA -0.101 4.249 4.350 0.000 0.000 0.192 60 E C 2.456 179.063 176.600 0.013 0.000 0.983 60 E CA 0.179 56.624 56.400 0.075 0.000 0.818 60 E CB 0.131 29.884 29.700 0.088 0.000 0.758 60 E HN 0.400 nan 8.360 nan 0.000 0.467 61 R N 0.472 120.982 120.500 0.016 0.000 2.080 61 R HA -0.109 4.231 4.340 0.000 0.000 0.236 61 R C 2.527 178.823 176.300 -0.006 0.000 1.137 61 R CA 0.936 57.041 56.100 0.009 0.000 0.943 61 R CB -0.965 29.346 30.300 0.017 0.000 0.846 61 R HN 0.274 nan 8.270 nan 0.000 0.431 62 I N 0.609 121.164 120.570 -0.025 0.000 2.179 62 I HA -0.268 3.902 4.170 0.000 0.000 0.242 62 I C 2.897 178.992 176.117 -0.037 0.000 1.088 62 I CA 1.125 62.414 61.300 -0.018 0.000 1.357 62 I CB -0.371 37.608 38.000 -0.035 0.000 1.051 62 I HN 0.121 nan 8.210 nan 0.000 0.409 63 R N 2.203 122.636 120.500 -0.111 0.000 2.091 63 R HA -0.225 4.115 4.340 0.000 0.000 0.238 63 R C 2.179 178.468 176.300 -0.019 0.000 1.136 63 R CA 2.292 58.341 56.100 -0.086 0.000 0.959 63 R CB -0.143 30.096 30.300 -0.103 0.000 0.856 63 R HN 0.429 nan 8.270 nan 0.000 0.437 64 K N -0.233 120.162 120.400 -0.009 0.000 2.243 64 K HA 0.009 4.329 4.320 0.000 0.000 0.201 64 K C 2.204 178.807 176.600 0.005 0.000 1.051 64 K CA 0.873 57.162 56.287 0.003 0.000 0.970 64 K CB -0.493 32.011 32.500 0.007 0.000 0.755 64 K HN 0.153 nan 8.250 nan 0.000 0.465 65 L N 0.774 122.000 121.223 0.005 0.000 2.083 65 L HA -0.045 4.295 4.340 0.000 0.000 0.209 65 L C 2.628 179.504 176.870 0.009 0.000 1.083 65 L CA 1.351 56.194 54.840 0.005 0.000 0.752 65 L CB -0.303 41.759 42.059 0.006 0.000 0.899 65 L HN 0.216 nan 8.230 nan 0.000 0.433 66 R N -0.087 120.431 120.500 0.029 0.000 2.075 66 R HA -0.134 4.206 4.340 0.000 0.000 0.232 66 R C 2.022 178.338 176.300 0.027 0.000 1.126 66 R CA 1.276 57.404 56.100 0.047 0.000 0.963 66 R CB -0.172 30.183 30.300 0.091 0.000 0.858 66 R HN 0.442 nan 8.270 nan 0.000 0.435 67 E N 0.172 120.383 120.200 0.018 0.000 2.371 67 E HA -0.064 4.286 4.350 0.000 0.000 0.194 67 E C 1.897 178.502 176.600 0.008 0.000 1.012 67 E CA 0.996 57.404 56.400 0.014 0.000 0.860 67 E CB 0.270 29.977 29.700 0.013 0.000 0.811 67 E HN 0.314 nan 8.360 nan 0.000 0.502 68 S N -0.769 114.934 115.700 0.005 0.000 2.414 68 S HA 0.061 4.531 4.470 0.000 0.000 0.227 68 S C 1.749 176.348 174.600 -0.002 0.000 1.022 68 S CA 0.680 58.881 58.200 0.002 0.000 0.958 68 S CB 0.372 63.572 63.200 0.000 0.000 0.797 68 S HN 0.334 nan 8.310 nan 0.000 0.493 69 G N -0.005 108.792 108.800 -0.004 0.000 2.192 69 G HA2 -0.242 3.718 3.960 0.000 0.000 0.193 69 G HA3 -0.242 3.718 3.960 0.000 0.000 0.193 69 G C 0.725 175.613 174.900 -0.022 0.000 0.999 69 G CA 0.089 45.183 45.100 -0.010 0.000 0.659 69 G HN 0.491 nan 8.290 nan 0.000 0.503 70 V N 1.057 120.957 119.914 -0.022 0.000 2.255 70 V HA 0.007 4.127 4.120 0.000 0.000 0.247 70 V C 1.794 177.853 176.094 -0.059 0.000 1.051 70 V CA 1.936 64.217 62.300 -0.033 0.000 1.018 70 V CB -0.325 31.483 31.823 -0.026 0.000 0.641 70 V HN 0.490 nan 8.190 nan 0.000 0.445 71 I N 0.696 121.223 120.570 -0.071 0.000 2.322 71 I HA 0.112 4.282 4.170 0.000 0.000 0.292 71 I C 1.167 177.219 176.117 -0.109 0.000 1.060 71 I CA 0.080 61.296 61.300 -0.140 0.000 1.309 71 I CB 0.912 38.796 38.000 -0.194 0.000 1.415 71 I HN 0.156 nan 8.210 nan 0.000 0.492 72 K N 4.578 124.908 120.400 -0.117 0.000 2.167 72 K HA 0.061 4.381 4.320 0.000 0.000 0.203 72 K C 0.511 177.075 176.600 -0.061 0.000 1.052 72 K CA 0.931 57.176 56.287 -0.070 0.000 0.956 72 K CB 0.232 32.696 32.500 -0.061 0.000 0.735 72 K HN 0.444 nan 8.250 nan 0.000 0.451 73 K N -0.271 120.053 120.400 -0.128 0.000 2.622 73 K HA 0.204 4.524 4.320 0.000 0.000 0.273 73 K C -1.858 174.619 176.600 -0.204 0.000 0.957 73 K CA -0.515 55.732 56.287 -0.067 0.000 0.861 73 K CB 0.919 33.393 32.500 -0.042 0.000 1.405 73 K HN -0.199 nan 8.250 nan 0.000 0.406 74 F N 1.114 121.057 119.950 -0.011 0.000 2.443 74 F HA 0.554 5.081 4.527 0.000 0.000 0.335 74 F C 0.517 176.311 175.800 -0.009 0.000 1.104 74 F CA -0.255 57.739 58.000 -0.010 0.000 1.013 74 F CB 2.365 41.358 39.000 -0.010 0.000 1.136 74 F HN 0.362 nan 8.300 nan 0.000 0.470 75 T N 1.614 116.255 114.554 0.145 0.000 2.853 75 T HA 0.735 5.085 4.350 0.000 0.000 0.311 75 T C -1.558 173.181 174.700 0.065 0.000 1.307 75 T CA -0.639 61.508 62.100 0.077 0.000 1.019 75 T CB 1.220 70.104 68.868 0.026 0.000 1.264 75 T HN 0.737 nan 8.240 nan 0.000 0.497 76 A N 4.265 127.111 122.820 0.044 0.000 2.252 76 A HA 0.650 4.970 4.320 0.000 0.000 0.309 76 A C 0.026 177.619 177.584 0.015 0.000 1.285 76 A CA -0.601 51.455 52.037 0.032 0.000 0.900 76 A CB -0.021 18.995 19.000 0.027 0.000 1.157 76 A HN 0.701 nan 8.150 nan 0.000 0.536 77 I N 4.542 125.120 120.570 0.012 0.000 2.379 77 I HA 0.134 4.304 4.170 0.000 0.000 0.290 77 I C -0.072 176.046 176.117 0.002 0.000 1.063 77 I CA -0.066 61.235 61.300 0.001 0.000 1.351 77 I CB 0.109 38.109 38.000 0.001 0.000 1.410 77 I HN 0.373 nan 8.210 nan 0.000 0.505 78 I N 5.101 125.669 120.570 -0.005 0.000 2.437 78 I HA 0.192 4.362 4.170 0.000 0.000 0.298 78 I C 0.602 176.720 176.117 0.001 0.000 0.984 78 I CA -0.589 60.712 61.300 0.001 0.000 1.214 78 I CB 1.388 39.389 38.000 0.001 0.000 1.365 78 I HN 0.502 nan 8.210 nan 0.000 0.469 79 D N 7.767 128.174 120.400 0.011 0.000 2.401 79 D HA 0.075 4.715 4.640 0.000 0.000 0.254 79 D C -1.722 174.597 176.300 0.032 0.000 1.192 79 D CA -1.143 52.867 54.000 0.016 0.000 0.885 79 D CB 1.898 42.708 40.800 0.017 0.000 1.147 79 D HN 0.219 nan 8.370 nan 0.000 0.478 80 P HA -0.100 nan 4.420 nan 0.000 0.218 80 P C 1.019 178.394 177.300 0.126 0.000 1.149 80 P CA 0.709 63.857 63.100 0.079 0.000 0.817 80 P CB 0.383 32.113 31.700 0.050 0.000 0.785 81 E N -0.034 120.207 120.200 0.069 0.000 2.110 81 E HA -0.132 4.218 4.350 0.000 0.000 0.193 81 E C 2.080 178.707 176.600 0.044 0.000 0.988 81 E CA 1.386 57.816 56.400 0.049 0.000 0.804 81 E CB -0.890 28.825 29.700 0.025 0.000 0.745 81 E HN 0.188 nan 8.360 nan 0.000 0.458 82 A N 1.194 124.041 122.820 0.046 0.000 1.978 82 A HA -0.131 4.189 4.320 0.000 0.000 0.220 82 A C 2.188 179.803 177.584 0.051 0.000 1.170 82 A CA 1.072 53.133 52.037 0.039 0.000 0.636 82 A CB -0.512 18.508 19.000 0.035 0.000 0.810 82 A HN 0.184 nan 8.150 nan 0.000 0.448 83 L N -1.473 119.809 121.223 0.098 0.000 2.592 83 L HA 0.257 4.597 4.340 0.000 0.000 0.227 83 L C 1.489 178.387 176.870 0.047 0.000 1.127 83 L CA 0.419 55.340 54.840 0.136 0.000 0.884 83 L CB -0.121 42.101 42.059 0.271 0.000 1.065 83 L HN 0.559 nan 8.230 nan 0.000 0.457 84 G N -0.583 108.217 108.800 -0.000 0.000 2.137 84 G HA2 -0.327 3.633 3.960 0.000 0.000 0.237 84 G HA3 -0.327 3.633 3.960 0.000 0.000 0.237 84 G C -0.157 174.597 174.900 -0.244 0.000 1.002 84 G CA -0.377 44.649 45.100 -0.122 0.000 0.702 84 G HN 0.337 nan 8.290 nan 0.000 0.515 85 Y N 1.744 122.037 120.300 -0.012 0.000 2.691 85 Y HA 0.410 4.960 4.550 -0.000 0.000 0.338 85 Y C 1.729 177.614 175.900 -0.025 0.000 1.148 85 Y CA 0.125 58.213 58.100 -0.021 0.000 1.430 85 Y CB 0.907 39.348 38.460 -0.032 0.000 1.303 85 Y HN 0.311 nan 8.280 nan 0.000 0.499 86 S N 0.837 116.563 115.700 0.043 0.000 2.548 86 S HA 0.117 4.587 4.470 0.000 0.000 0.215 86 S C 0.342 174.958 174.600 0.027 0.000 0.976 86 S CA -0.331 57.884 58.200 0.025 0.000 0.908 86 S CB 0.057 63.254 63.200 -0.004 0.000 0.781 86 S HN 0.524 nan 8.310 nan 0.000 0.519 87 M N 2.201 121.827 119.600 0.043 0.000 2.167 87 M HA 0.703 5.183 4.480 0.000 0.000 0.333 87 M C -1.429 174.877 176.300 0.011 0.000 1.030 87 M CA -1.257 54.059 55.300 0.026 0.000 0.963 87 M CB 1.612 34.227 32.600 0.026 0.000 1.589 87 M HN 0.217 nan 8.290 nan 0.000 0.431 88 L N 5.223 126.432 121.223 -0.025 0.000 2.362 88 L HA 1.027 5.367 4.340 0.000 0.000 0.275 88 L C -1.560 175.246 176.870 -0.106 0.000 0.998 88 L CA -0.047 54.739 54.840 -0.091 0.000 0.820 88 L CB 1.704 43.701 42.059 -0.103 0.000 1.270 88 L HN 0.897 nan 8.230 nan 0.000 0.415 89 A N 3.819 126.526 122.820 -0.188 0.000 2.539 89 A HA 0.770 5.090 4.320 0.000 0.000 0.296 89 A C -1.730 175.676 177.584 -0.297 0.000 1.073 89 A CA -0.421 51.533 52.037 -0.139 0.000 0.700 89 A CB 0.952 19.926 19.000 -0.043 0.000 1.296 89 A HN 0.516 nan 8.150 nan 0.000 0.405 90 F N 1.228 121.174 119.950 -0.007 0.000 2.388 90 F HA 0.514 5.041 4.527 0.000 0.000 0.358 90 F C 0.076 175.860 175.800 -0.025 0.000 1.122 90 F CA -0.147 57.847 58.000 -0.011 0.000 1.056 90 F CB 1.502 40.495 39.000 -0.012 0.000 1.155 90 F HN 0.309 nan 8.300 nan 0.000 0.461 91 I N 5.285 125.926 120.570 0.119 0.000 2.312 91 I HA 0.241 4.411 4.170 0.000 0.000 0.290 91 I C -0.510 175.627 176.117 0.033 0.000 1.008 91 I CA -0.444 60.888 61.300 0.054 0.000 1.226 91 I CB 0.832 38.847 38.000 0.025 0.000 1.371 91 I HN 0.372 nan 8.210 nan 0.000 0.468 92 L N 7.188 128.359 121.223 -0.086 0.000 2.319 92 L HA 0.430 4.770 4.340 0.000 0.000 0.280 92 L C -0.389 176.408 176.870 -0.122 0.000 1.099 92 L CA -0.610 54.108 54.840 -0.203 0.000 0.828 92 L CB 0.951 42.621 42.059 -0.648 0.000 1.150 92 L HN 0.316 nan 8.230 nan 0.000 0.442 93 V N 3.655 123.640 119.914 0.118 0.000 2.448 93 V HA 0.360 4.480 4.120 0.000 0.000 0.295 93 V C 0.113 176.425 176.094 0.363 0.000 1.025 93 V CA -0.903 61.529 62.300 0.219 0.000 0.859 93 V CB 1.898 33.814 31.823 0.156 0.000 0.988 93 V HN 0.543 nan 8.190 nan 0.000 0.431 94 K N 3.353 123.989 120.400 0.394 0.000 2.227 94 K HA 0.545 4.865 4.320 0.000 0.000 0.280 94 K C -0.841 175.848 176.600 0.149 0.000 1.041 94 K CA -0.215 56.223 56.287 0.252 0.000 0.905 94 K CB 1.687 34.283 32.500 0.159 0.000 1.068 94 K HN 0.479 nan 8.250 nan 0.000 0.470 95 V N 3.973 123.959 119.914 0.120 0.000 2.539 95 V HA 0.284 4.404 4.120 0.000 0.000 0.292 95 V C 0.353 176.398 176.094 -0.082 0.000 1.045 95 V CA -0.738 61.569 62.300 0.012 0.000 0.945 95 V CB 1.606 33.413 31.823 -0.027 0.000 0.993 95 V HN 0.602 nan 8.190 nan 0.000 0.464 96 K N 3.060 123.397 120.400 -0.105 0.000 2.201 96 K HA 0.581 4.901 4.320 0.000 0.000 0.278 96 K C 0.612 177.115 176.600 -0.162 0.000 1.027 96 K CA 0.286 56.515 56.287 -0.096 0.000 0.909 96 K CB 1.009 33.479 32.500 -0.051 0.000 1.062 96 K HN 1.066 nan 8.250 nan 0.000 0.465 97 A N 3.420 126.162 122.820 -0.131 0.000 2.665 97 A HA -0.198 4.122 4.320 0.000 0.000 0.301 97 A C 0.976 178.445 177.584 -0.190 0.000 1.509 97 A CA 1.277 53.242 52.037 -0.120 0.000 0.789 97 A CB -2.353 16.604 19.000 -0.071 0.000 1.024 97 A HN 1.517 nan 8.150 nan 0.000 0.460 98 G N -1.875 106.696 108.800 -0.383 0.000 2.148 98 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 98 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 98 G C 0.354 174.921 174.900 -0.555 0.000 0.981 98 G CA 0.960 45.730 45.100 -0.550 0.000 0.670 98 G HN 0.996 nan 8.290 nan 0.000 0.528 99 K N 0.344 120.458 120.400 -0.476 0.000 2.836 99 K HA 0.348 4.668 4.320 0.000 0.000 0.236 99 K C 1.486 177.995 176.600 -0.151 0.000 1.015 99 K CA -0.220 55.931 56.287 -0.227 0.000 1.194 99 K CB -0.844 31.573 32.500 -0.138 0.000 1.002 99 K HN 0.670 nan 8.250 nan 0.000 0.479 100 Y N -1.203 119.114 120.300 0.029 0.000 2.165 100 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 100 Y C 2.613 178.531 175.900 0.031 0.000 1.155 100 Y CA 1.374 59.495 58.100 0.034 0.000 1.164 100 Y CB -0.337 38.143 38.460 0.033 0.000 0.978 100 Y HN 0.154 nan 8.280 nan 0.000 0.513 101 S N -0.120 115.686 115.700 0.176 0.000 2.348 101 S HA -0.211 4.259 4.470 0.000 0.000 0.221 101 S C 1.849 176.489 174.600 0.067 0.000 1.033 101 S CA 1.669 59.931 58.200 0.104 0.000 1.010 101 S CB -0.236 63.012 63.200 0.079 0.000 0.891 101 S HN 0.458 nan 8.310 nan 0.000 0.442 102 E N 0.451 120.679 120.200 0.047 0.000 2.058 102 E HA -0.103 4.247 4.350 0.000 0.000 0.194 102 E C 2.105 178.729 176.600 0.039 0.000 0.997 102 E CA 1.386 57.803 56.400 0.030 0.000 0.801 102 E CB -0.406 29.301 29.700 0.012 0.000 0.746 102 E HN 0.316 nan 8.360 nan 0.000 0.450 103 V N 0.988 120.932 119.914 0.050 0.000 2.343 103 V HA -0.288 3.832 4.120 0.000 0.000 0.247 103 V C 2.229 178.370 176.094 0.079 0.000 1.051 103 V CA 1.847 64.188 62.300 0.067 0.000 1.036 103 V CB -0.855 31.014 31.823 0.076 0.000 0.654 103 V HN 0.380 nan 8.190 nan 0.000 0.451 104 A N -0.022 122.846 122.820 0.081 0.000 1.933 104 A HA -0.197 4.123 4.320 0.000 0.000 0.218 104 A C 2.439 180.046 177.584 0.039 0.000 1.175 104 A CA 2.253 54.329 52.037 0.066 0.000 0.628 104 A CB -0.590 18.451 19.000 0.068 0.000 0.814 104 A HN 0.567 nan 8.150 nan 0.000 0.444 105 S N 0.361 116.079 115.700 0.031 0.000 2.387 105 S HA -0.133 4.337 4.470 0.000 0.000 0.226 105 S C 1.937 176.532 174.600 -0.008 0.000 1.026 105 S CA 0.971 59.175 58.200 0.006 0.000 0.972 105 S CB -0.423 62.779 63.200 0.005 0.000 0.814 105 S HN 0.695 nan 8.310 nan 0.000 0.477 106 N N 1.808 120.516 118.700 0.013 0.000 2.142 106 N HA 0.035 4.775 4.740 0.000 0.000 0.186 106 N C 1.570 177.101 175.510 0.035 0.000 1.023 106 N CA 0.977 54.030 53.050 0.005 0.000 0.852 106 N CB -0.370 38.151 38.487 0.056 0.000 0.998 106 N HN 0.370 nan 8.380 nan 0.000 0.424 107 L N 0.418 121.714 121.223 0.122 0.000 2.056 107 L HA -0.023 4.317 4.340 0.000 0.000 0.207 107 L C 2.469 179.430 176.870 0.153 0.000 1.078 107 L CA 1.125 56.102 54.840 0.227 0.000 0.749 107 L CB -0.503 41.645 42.059 0.149 0.000 0.901 107 L HN 0.090 nan 8.230 nan 0.000 0.433 108 A N -0.104 122.738 122.820 0.036 0.000 2.070 108 A HA -0.188 4.132 4.320 0.000 0.000 0.220 108 A C 2.244 179.804 177.584 -0.040 0.000 1.159 108 A CA 1.359 53.389 52.037 -0.011 0.000 0.656 108 A CB -0.345 18.636 19.000 -0.031 0.000 0.800 108 A HN 0.328 nan 8.150 nan 0.000 0.453 109 K N -1.304 119.031 120.400 -0.109 0.000 2.283 109 K HA -0.052 4.268 4.320 0.000 0.000 0.202 109 K C -0.568 175.907 176.600 -0.208 0.000 1.048 109 K CA 0.370 56.542 56.287 -0.192 0.000 0.948 109 K CB -0.142 32.191 32.500 -0.279 0.000 0.742 109 K HN 0.631 nan 8.250 nan 0.000 0.458 110 Y N 1.233 121.536 120.300 0.005 0.000 2.436 110 Y HA 0.040 4.590 4.550 0.000 0.000 0.336 110 Y C -1.549 174.314 175.900 -0.062 0.000 1.049 110 Y CA -2.275 55.828 58.100 0.005 0.000 1.294 110 Y CB 0.637 39.098 38.460 0.002 0.000 1.179 110 Y HN -0.000 nan 8.280 nan 0.000 0.520 111 P HA -0.141 nan 4.420 nan 0.000 0.218 111 P C 0.790 178.038 177.300 -0.088 0.000 1.149 111 P CA 1.280 64.378 63.100 -0.002 0.000 0.817 111 P CB 0.410 32.123 31.700 0.022 0.000 0.785 112 E N -0.500 119.617 120.200 -0.139 0.000 2.150 112 E HA -0.039 4.311 4.350 0.000 0.000 0.193 112 E C 0.725 177.144 176.600 -0.303 0.000 0.985 112 E CA 0.441 56.656 56.400 -0.309 0.000 0.814 112 E CB -0.588 28.742 29.700 -0.617 0.000 0.752 112 E HN 0.284 nan 8.360 nan 0.000 0.466 113 I N 1.031 121.469 120.570 -0.220 0.000 2.436 113 I HA -0.047 4.123 4.170 0.000 0.000 0.289 113 I C 0.800 176.839 176.117 -0.130 0.000 1.083 113 I CA -0.042 61.164 61.300 -0.157 0.000 1.372 113 I CB 1.098 39.067 38.000 -0.052 0.000 1.408 113 I HN -0.066 nan 8.210 nan 0.000 0.516 114 V N 5.992 125.813 119.914 -0.155 0.000 3.379 114 V HA 0.152 4.272 4.120 0.000 0.000 0.249 114 V C 0.434 176.444 176.094 -0.141 0.000 1.184 114 V CA 0.957 63.169 62.300 -0.145 0.000 1.106 114 V CB 0.170 31.894 31.823 -0.165 0.000 0.826 114 V HN 0.726 nan 8.190 nan 0.000 0.465 115 E N -0.933 119.171 120.200 -0.161 0.000 2.321 115 E HA 0.597 4.947 4.350 0.000 0.000 0.278 115 E C -1.718 174.696 176.600 -0.310 0.000 0.902 115 E CA -0.336 55.902 56.400 -0.270 0.000 0.758 115 E CB 3.067 32.675 29.700 -0.153 0.000 1.213 115 E HN -0.051 nan 8.360 nan 0.000 0.426 116 V N 2.949 122.559 119.914 -0.507 0.000 2.569 116 V HA 0.458 4.578 4.120 0.000 0.000 0.301 116 V C -1.465 174.365 176.094 -0.440 0.000 1.044 116 V CA -0.786 61.331 62.300 -0.305 0.000 0.874 116 V CB 0.792 32.534 31.823 -0.136 0.000 1.002 116 V HN 0.609 nan 8.190 nan 0.000 0.424 117 Y N 1.358 121.688 120.300 0.049 0.000 2.524 117 Y HA 0.541 5.091 4.550 0.000 0.000 0.347 117 Y C 0.217 176.139 175.900 0.037 0.000 1.005 117 Y CA -0.900 57.222 58.100 0.037 0.000 1.025 117 Y CB 2.110 40.591 38.460 0.035 0.000 1.275 117 Y HN 0.537 nan 8.280 nan 0.000 0.460 118 E N 1.645 121.955 120.200 0.183 0.000 2.227 118 E HA 0.473 4.823 4.350 0.000 0.000 0.282 118 E C -0.809 175.827 176.600 0.060 0.000 1.015 118 E CA -0.510 55.944 56.400 0.089 0.000 0.823 118 E CB 1.330 31.035 29.700 0.008 0.000 1.081 118 E HN 0.634 nan 8.360 nan 0.000 0.396 119 T N -0.946 113.630 114.554 0.037 0.000 2.903 119 T HA 0.389 4.739 4.350 0.000 0.000 0.299 119 T C 0.127 174.822 174.700 -0.009 0.000 1.093 119 T CA -1.173 60.934 62.100 0.011 0.000 1.002 119 T CB 1.442 70.325 68.868 0.025 0.000 1.127 119 T HN 0.418 nan 8.240 nan 0.000 0.488 120 T N -0.577 113.962 114.554 -0.024 0.000 2.898 120 T HA 0.630 4.980 4.350 0.000 0.000 0.301 120 T C 0.872 175.570 174.700 -0.003 0.000 1.049 120 T CA 0.286 62.372 62.100 -0.023 0.000 1.095 120 T CB 0.269 69.118 68.868 -0.031 0.000 0.976 120 T HN 2.026 nan 8.240 nan 0.000 0.539 121 G N 1.566 110.366 108.800 -0.000 0.000 2.331 121 G HA2 0.003 3.963 3.960 0.000 0.000 0.402 121 G HA3 0.003 3.963 3.960 0.000 0.000 0.402 121 G C -0.133 174.769 174.900 0.004 0.000 1.275 121 G CA 0.004 45.111 45.100 0.012 0.000 1.003 121 G HN 0.564 nan 8.290 nan 0.000 0.500 122 D N -0.621 119.773 120.400 -0.010 0.000 2.117 122 D HA 0.038 4.679 4.640 0.000 0.000 0.197 122 D C 0.922 177.078 176.300 -0.240 0.000 0.987 122 D CA 1.534 55.458 54.000 -0.126 0.000 0.829 122 D CB -0.122 40.575 40.800 -0.172 0.000 0.961 122 D HN 0.347 nan 8.370 nan 0.000 0.460 123 Y N 0.627 120.943 120.300 0.026 0.000 2.334 123 Y HA 0.155 4.705 4.550 -0.000 0.000 0.325 123 Y C 1.436 177.372 175.900 0.060 0.000 1.308 123 Y CA -0.338 57.791 58.100 0.050 0.000 1.389 123 Y CB 0.808 39.290 38.460 0.036 0.000 1.328 123 Y HN -0.228 nan 8.280 nan 0.000 0.532 124 D N -0.060 120.497 120.400 0.262 0.000 2.454 124 D HA 0.169 4.810 4.640 0.000 0.000 0.219 124 D C -0.216 176.188 176.300 0.174 0.000 1.081 124 D CA 0.883 55.004 54.000 0.201 0.000 0.867 124 D CB 0.599 41.596 40.800 0.328 0.000 1.054 124 D HN 0.433 nan 8.370 nan 0.000 0.500 125 M N 0.618 120.337 119.600 0.199 0.000 2.484 125 M HA 0.348 4.828 4.480 0.000 0.000 0.289 125 M C -1.249 175.149 176.300 0.163 0.000 1.206 125 M CA -0.802 54.601 55.300 0.172 0.000 0.892 125 M CB 3.742 36.442 32.600 0.166 0.000 1.712 125 M HN -0.427 nan 8.290 nan 0.000 0.462 126 V N 2.886 122.917 119.914 0.194 0.000 2.398 126 V HA 0.559 4.679 4.120 0.000 0.000 0.286 126 V C -0.595 175.649 176.094 0.250 0.000 1.026 126 V CA -0.706 61.730 62.300 0.226 0.000 0.868 126 V CB 1.781 33.752 31.823 0.247 0.000 0.982 126 V HN 0.632 nan 8.190 nan 0.000 0.443 127 V N 5.005 125.032 119.914 0.189 0.000 2.487 127 V HA 0.434 4.554 4.120 0.000 0.000 0.298 127 V C -0.014 176.111 176.094 0.052 0.000 1.028 127 V CA -0.895 61.459 62.300 0.090 0.000 0.860 127 V CB 1.861 33.706 31.823 0.037 0.000 0.991 127 V HN 0.835 nan 8.190 nan 0.000 0.427 128 K N 5.102 125.479 120.400 -0.038 0.000 2.211 128 K HA 0.680 5.000 4.320 0.000 0.000 0.275 128 K C -1.257 175.199 176.600 -0.239 0.000 1.024 128 K CA -0.434 55.700 56.287 -0.255 0.000 0.887 128 K CB 1.355 33.688 32.500 -0.279 0.000 1.084 128 K HN 0.694 nan 8.250 nan 0.000 0.463 129 I N 3.676 124.078 120.570 -0.279 0.000 2.619 129 I HA 0.389 4.559 4.170 0.000 0.000 0.292 129 I C -1.251 174.730 176.117 -0.227 0.000 1.100 129 I CA -0.846 60.303 61.300 -0.252 0.000 1.043 129 I CB 1.584 39.441 38.000 -0.238 0.000 1.239 129 I HN 0.635 nan 8.210 nan 0.000 0.420 130 R N 4.613 124.982 120.500 -0.218 0.000 2.534 130 R HA 0.636 4.976 4.340 0.000 0.000 0.301 130 R C -1.017 175.309 176.300 0.044 0.000 0.961 130 R CA -0.670 55.362 56.100 -0.113 0.000 0.871 130 R CB 2.215 32.387 30.300 -0.213 0.000 1.170 130 R HN 0.714 nan 8.270 nan 0.000 0.446 131 T N -1.769 112.905 114.554 0.200 0.000 2.865 131 T HA 0.324 4.674 4.350 0.000 0.000 0.294 131 T C 0.717 175.494 174.700 0.128 0.000 1.119 131 T CA -1.085 61.153 62.100 0.230 0.000 1.007 131 T CB 1.993 70.935 68.868 0.123 0.000 1.225 131 T HN 0.229 nan 8.240 nan 0.000 0.515 132 K N 1.171 121.528 120.400 -0.071 0.000 2.057 132 K HA 0.041 4.361 4.320 0.000 0.000 0.206 132 K C 0.629 177.184 176.600 -0.075 0.000 1.050 132 K CA 1.645 57.808 56.287 -0.207 0.000 0.935 132 K CB -0.566 31.804 32.500 -0.217 0.000 0.715 132 K HN 0.868 nan 8.250 nan 0.000 0.439 133 N N -2.770 115.919 118.700 -0.019 0.000 3.364 133 N HA -0.018 4.722 4.740 0.000 0.000 0.294 133 N C 0.331 175.852 175.510 0.018 0.000 1.562 133 N CA -0.005 53.042 53.050 -0.004 0.000 0.862 133 N CB 0.368 38.846 38.487 -0.016 0.000 1.691 133 N HN -0.183 nan 8.380 nan 0.000 0.572 134 S N -1.557 114.151 115.700 0.013 0.000 2.428 134 S HA -0.136 4.334 4.470 0.000 0.000 0.230 134 S C 1.242 175.855 174.600 0.021 0.000 1.014 134 S CA 1.248 59.459 58.200 0.019 0.000 0.957 134 S CB -0.495 62.712 63.200 0.013 0.000 0.784 134 S HN 0.643 nan 8.310 nan 0.000 0.499 135 E N 1.112 121.320 120.200 0.012 0.000 2.072 135 E HA -0.166 4.184 4.350 0.000 0.000 0.191 135 E C 1.863 178.471 176.600 0.014 0.000 0.985 135 E CA 1.269 57.672 56.400 0.005 0.000 0.801 135 E CB -0.047 29.649 29.700 -0.007 0.000 0.750 135 E HN 0.594 nan 8.360 nan 0.000 0.452 136 E N 0.603 120.826 120.200 0.039 0.000 2.106 136 E HA -0.174 4.176 4.350 0.000 0.000 0.192 136 E C 2.249 178.965 176.600 0.192 0.000 0.984 136 E CA 0.443 56.897 56.400 0.090 0.000 0.806 136 E CB -0.279 29.501 29.700 0.134 0.000 0.750 136 E HN 0.257 nan 8.360 nan 0.000 0.458 137 L N 2.137 123.451 121.223 0.152 0.000 2.012 137 L HA -0.209 4.132 4.340 0.000 0.000 0.210 137 L C 2.027 178.963 176.870 0.111 0.000 1.073 137 L CA 1.999 56.927 54.840 0.147 0.000 0.748 137 L CB -0.769 41.331 42.059 0.069 0.000 0.891 137 L HN 0.021 nan 8.230 nan 0.000 0.431 138 N N -0.209 118.523 118.700 0.054 0.000 2.104 138 N HA -0.236 4.504 4.740 0.000 0.000 0.190 138 N C 1.599 177.105 175.510 -0.006 0.000 1.024 138 N CA 2.077 55.139 53.050 0.020 0.000 0.853 138 N CB -0.288 38.201 38.487 0.004 0.000 1.008 138 N HN 0.578 nan 8.380 nan 0.000 0.424 139 N N -1.325 117.351 118.700 -0.040 0.000 2.120 139 N HA -0.115 4.625 4.740 0.000 0.000 0.188 139 N C 1.288 176.665 175.510 -0.222 0.000 1.024 139 N CA 1.125 54.086 53.050 -0.150 0.000 0.852 139 N CB -0.234 38.114 38.487 -0.233 0.000 1.003 139 N HN 0.209 nan 8.380 nan 0.000 0.424 140 F N 1.145 121.040 119.950 -0.092 0.000 2.186 140 F HA -0.053 4.474 4.527 0.000 0.000 0.299 140 F C 2.011 177.722 175.800 -0.150 0.000 1.090 140 F CA 0.704 58.602 58.000 -0.169 0.000 1.307 140 F CB -0.181 38.703 39.000 -0.194 0.000 1.019 140 F HN -0.002 nan 8.300 nan 0.000 0.489 141 L N -0.462 120.808 121.223 0.079 0.000 2.083 141 L HA -0.230 4.110 4.340 0.000 0.000 0.209 141 L C 2.024 178.901 176.870 0.012 0.000 1.083 141 L CA 1.046 55.908 54.840 0.037 0.000 0.752 141 L CB -0.658 41.421 42.059 0.033 0.000 0.899 141 L HN 0.068 nan 8.230 nan 0.000 0.433 142 D N 0.248 120.642 120.400 -0.011 0.000 2.104 142 D HA -0.179 4.461 4.640 0.000 0.000 0.194 142 D C 2.383 178.674 176.300 -0.016 0.000 0.994 142 D CA 1.273 55.261 54.000 -0.019 0.000 0.830 142 D CB -0.233 40.544 40.800 -0.040 0.000 0.959 142 D HN 0.246 nan 8.370 nan 0.000 0.452 143 L N 0.420 121.617 121.223 -0.044 0.000 2.017 143 L HA -0.145 4.195 4.340 0.000 0.000 0.208 143 L C 2.569 179.463 176.870 0.040 0.000 1.073 143 L CA 0.738 55.569 54.840 -0.015 0.000 0.745 143 L CB -0.286 41.725 42.059 -0.080 0.000 0.894 143 L HN 0.012 nan 8.230 nan 0.000 0.432 144 I N -0.316 120.264 120.570 0.017 0.000 2.208 144 I HA -0.241 3.929 4.170 0.000 0.000 0.245 144 I C 2.540 178.696 176.117 0.065 0.000 1.097 144 I CA 1.483 62.816 61.300 0.055 0.000 1.363 144 I CB -0.789 37.230 38.000 0.033 0.000 1.051 144 I HN 0.296 nan 8.210 nan 0.000 0.413 145 G N -0.348 108.480 108.800 0.046 0.000 2.448 145 G HA2 -0.193 3.768 3.960 0.000 0.000 0.219 145 G HA3 -0.193 3.768 3.960 0.000 0.000 0.219 145 G C 1.718 176.645 174.900 0.043 0.000 1.127 145 G CA 0.864 45.991 45.100 0.045 0.000 0.766 145 G HN 0.379 nan 8.290 nan 0.000 0.552 146 S N 0.256 115.982 115.700 0.044 0.000 2.428 146 S HA 0.123 4.594 4.470 0.000 0.000 0.230 146 S C 1.077 175.709 174.600 0.052 0.000 1.014 146 S CA -0.250 57.976 58.200 0.043 0.000 0.957 146 S CB -0.059 63.166 63.200 0.041 0.000 0.784 146 S HN 0.335 nan 8.310 nan 0.000 0.499 147 I N 3.609 124.222 120.570 0.072 0.000 2.828 147 I HA 0.003 4.173 4.170 0.000 0.000 0.292 147 I C -2.452 173.693 176.117 0.048 0.000 1.206 147 I CA -1.412 59.933 61.300 0.074 0.000 1.420 147 I CB 0.053 38.113 38.000 0.099 0.000 1.368 147 I HN -0.022 nan 8.210 nan 0.000 0.556 148 P HA 0.126 nan 4.420 nan 0.000 0.271 148 P C 0.764 178.072 177.300 0.013 0.000 1.220 148 P CA 0.360 63.472 63.100 0.020 0.000 0.768 148 P CB 0.949 32.657 31.700 0.013 0.000 0.848 149 G N 1.483 110.284 108.800 0.002 0.000 2.232 149 G HA2 -0.195 3.765 3.960 0.000 0.000 0.226 149 G HA3 -0.195 3.765 3.960 0.000 0.000 0.226 149 G C -0.073 174.827 174.900 -0.000 0.000 0.996 149 G CA -0.322 44.769 45.100 -0.016 0.000 0.626 149 G HN 0.518 nan 8.290 nan 0.000 0.509 150 V N 1.663 121.594 119.914 0.029 0.000 2.389 150 V HA 0.394 4.514 4.120 0.000 0.000 0.264 150 V C 1.402 177.524 176.094 0.047 0.000 1.049 150 V CA 0.864 63.195 62.300 0.052 0.000 0.932 150 V CB 1.372 33.237 31.823 0.070 0.000 1.011 150 V HN 0.502 nan 8.190 nan 0.000 0.475 151 E N 3.598 123.830 120.200 0.052 0.000 2.112 151 E HA 0.227 4.577 4.350 0.000 0.000 0.190 151 E C 0.870 177.515 176.600 0.075 0.000 0.979 151 E CA 0.922 57.351 56.400 0.048 0.000 0.814 151 E CB 0.390 30.111 29.700 0.034 0.000 0.762 151 E HN 0.871 nan 8.360 nan 0.000 0.460 152 G N -0.974 107.897 108.800 0.118 0.000 2.466 152 G HA2 0.340 4.300 3.960 0.000 0.000 0.291 152 G HA3 0.340 4.300 3.960 0.000 0.000 0.291 152 G C -1.040 173.978 174.900 0.198 0.000 1.460 152 G CA -0.284 44.903 45.100 0.146 0.000 0.791 152 G HN 0.082 nan 8.290 nan 0.000 0.505 153 T N -2.295 112.352 114.554 0.156 0.000 2.924 153 T HA 0.765 5.115 4.350 0.000 0.000 0.291 153 T C -0.889 173.863 174.700 0.088 0.000 1.045 153 T CA -0.721 61.448 62.100 0.115 0.000 1.015 153 T CB 2.155 71.062 68.868 0.065 0.000 1.103 153 T HN 0.955 nan 8.240 nan 0.000 0.496 154 H N 0.233 119.187 119.070 -0.193 0.000 3.172 154 H HA 0.456 5.012 4.556 -0.000 0.000 0.322 154 H C -1.138 174.072 175.328 -0.197 0.000 1.003 154 H CA -0.589 55.313 56.048 -0.243 0.000 1.466 154 H CB 1.099 30.533 29.762 -0.546 0.000 1.673 154 H HN 0.730 nan 8.280 nan 0.000 0.512 155 T N 6.317 120.967 114.554 0.160 0.000 2.799 155 T HA 0.280 4.630 4.350 0.000 0.000 0.286 155 T C 0.102 174.896 174.700 0.156 0.000 0.973 155 T CA -0.539 61.630 62.100 0.114 0.000 1.035 155 T CB 0.823 69.725 68.868 0.058 0.000 0.932 155 T HN 0.515 nan 8.240 nan 0.000 0.469 156 M N 4.458 124.141 119.600 0.138 0.000 2.066 156 M HA 0.405 4.885 4.480 0.000 0.000 0.340 156 M C -0.513 175.874 176.300 0.145 0.000 1.053 156 M CA -0.857 54.526 55.300 0.139 0.000 0.983 156 M CB 0.933 33.606 32.600 0.121 0.000 1.520 156 M HN 0.276 nan 8.290 nan 0.000 0.428 157 I N 3.589 124.220 120.570 0.102 0.000 2.496 157 I HA 0.143 4.313 4.170 0.000 0.000 0.285 157 I C 0.272 176.449 176.117 0.100 0.000 1.080 157 I CA -0.483 60.865 61.300 0.079 0.000 1.404 157 I CB 0.800 38.830 38.000 0.051 0.000 1.403 157 I HN 0.340 nan 8.210 nan 0.000 0.539 158 V N 7.856 127.827 119.914 0.095 0.000 2.470 158 V HA 0.045 4.165 4.120 0.000 0.000 0.276 158 V C 1.325 177.455 176.094 0.060 0.000 1.040 158 V CA 0.033 62.394 62.300 0.103 0.000 1.008 158 V CB 1.000 32.878 31.823 0.091 0.000 0.990 158 V HN 0.593 nan 8.190 nan 0.000 0.477 159 L N 3.791 125.051 121.223 0.062 0.000 2.354 159 L HA 0.314 4.655 4.340 0.000 0.000 0.212 159 L C 0.942 177.823 176.870 0.019 0.000 1.091 159 L CA 0.694 55.558 54.840 0.040 0.000 0.828 159 L CB 0.069 42.156 42.059 0.046 0.000 0.973 159 L HN 0.561 nan 8.230 nan 0.000 0.461 160 K N -0.612 119.800 120.400 0.020 0.000 2.557 160 K HA 0.313 4.633 4.320 0.000 0.000 0.261 160 K C -1.389 175.178 176.600 -0.056 0.000 0.932 160 K CA -0.408 55.847 56.287 -0.053 0.000 0.829 160 K CB 2.080 34.521 32.500 -0.097 0.000 1.358 160 K HN -0.301 nan 8.250 nan 0.000 0.430 161 T N 2.906 117.390 114.554 -0.117 0.000 2.758 161 T HA 0.264 4.614 4.350 0.000 0.000 0.285 161 T C 0.131 174.716 174.700 -0.191 0.000 0.981 161 T CA -0.409 61.651 62.100 -0.066 0.000 0.965 161 T CB 0.862 69.718 68.868 -0.020 0.000 0.927 161 T HN 0.581 nan 8.240 nan 0.000 0.448 162 H N 1.366 120.452 119.070 0.027 0.000 2.639 162 H HA 0.404 4.960 4.556 0.000 0.000 0.267 162 H C 0.626 175.964 175.328 0.017 0.000 0.958 162 H CA 0.215 56.274 56.048 0.018 0.000 1.221 162 H CB 0.653 30.423 29.762 0.014 0.000 1.446 162 H HN 0.330 nan 8.280 nan 0.000 0.512 163 K N 0.240 120.716 120.400 0.127 0.000 2.557 163 K HA 0.218 4.538 4.320 0.000 0.000 0.261 163 K C -1.713 174.925 176.600 0.063 0.000 0.932 163 K CA -0.536 55.798 56.287 0.078 0.000 0.829 163 K CB 2.080 34.622 32.500 0.070 0.000 1.358 163 K HN 0.108 nan 8.250 nan 0.000 0.430 164 E N 2.757 122.983 120.200 0.044 0.000 2.640 164 E HA 0.135 4.486 4.350 0.000 0.000 0.360 164 E C -2.011 174.604 176.600 0.026 0.000 1.014 164 E CA -0.207 56.217 56.400 0.039 0.000 0.757 164 E CB 1.708 31.427 29.700 0.032 0.000 1.565 164 E HN 0.508 nan 8.360 nan 0.000 0.381 165 T N 0.515 115.084 114.554 0.025 0.000 2.907 165 T HA 0.339 4.689 4.350 0.000 0.000 0.292 165 T C 0.955 175.662 174.700 0.012 0.000 1.043 165 T CA 0.068 62.177 62.100 0.015 0.000 1.003 165 T CB 1.600 70.475 68.868 0.012 0.000 1.084 165 T HN 0.378 nan 8.240 nan 0.000 0.483 166 T N 0.112 114.667 114.554 0.002 0.000 3.044 166 T HA 0.316 4.666 4.350 0.000 0.000 0.250 166 T C 0.385 175.078 174.700 -0.012 0.000 1.081 166 T CA -0.038 62.060 62.100 -0.004 0.000 1.040 166 T CB -0.105 68.755 68.868 -0.014 0.000 0.962 166 T HN 0.634 nan 8.240 nan 0.000 0.506 167 E N 1.596 121.790 120.200 -0.010 0.000 2.344 167 E HA 0.391 4.741 4.350 0.000 0.000 0.270 167 E C -0.516 176.077 176.600 -0.012 0.000 1.021 167 E CA -0.254 56.138 56.400 -0.014 0.000 0.887 167 E CB 0.919 30.613 29.700 -0.010 0.000 0.997 167 E HN 0.451 nan 8.360 nan 0.000 0.429 168 L N 4.413 125.626 121.223 -0.017 0.000 2.360 168 L HA 0.409 4.749 4.340 0.000 0.000 0.271 168 L C -2.089 174.773 176.870 -0.014 0.000 1.057 168 L CA -2.430 52.401 54.840 -0.015 0.000 0.803 168 L CB 0.532 42.580 42.059 -0.019 0.000 1.207 168 L HN 0.299 nan 8.230 nan 0.000 0.445 169 P HA 0.233 nan 4.420 nan 0.000 0.271 169 P C -0.761 176.532 177.300 -0.011 0.000 1.220 169 P CA -0.046 63.048 63.100 -0.010 0.000 0.768 169 P CB 0.566 32.260 31.700 -0.010 0.000 0.848 170 I N 0.000 120.564 120.570 -0.010 0.000 2.984 170 I HA 0.000 4.170 4.170 0.000 0.000 0.288 170 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 170 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494