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_D 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 0.000 176.869 176.870 -0.002 0.000 1.165 25 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 25 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 26 D N 0.306 120.706 120.400 -0.000 0.000 2.447 26 D HA 0.098 4.738 4.640 0.000 0.000 0.265 26 D C 0.966 177.266 176.300 0.001 0.000 1.250 26 D CA -0.392 53.608 54.000 0.001 0.000 1.046 26 D CB 0.718 41.519 40.800 0.002 0.000 1.095 26 D HN 0.415 nan 8.370 nan 0.000 0.555 27 E N -0.956 119.245 120.200 0.002 0.000 2.153 27 E HA -0.136 4.214 4.350 0.000 0.000 0.194 27 E C 1.592 178.194 176.600 0.004 0.000 0.988 27 E CA 1.240 57.641 56.400 0.002 0.000 0.811 27 E CB -0.275 29.426 29.700 0.003 0.000 0.746 27 E HN 0.587 nan 8.360 nan 0.000 0.466 28 I N 0.648 121.222 120.570 0.006 0.000 2.584 28 I HA -0.099 4.071 4.170 0.000 0.000 0.255 28 I C 1.624 177.747 176.117 0.009 0.000 1.145 28 I CA 0.678 61.983 61.300 0.008 0.000 1.462 28 I CB -0.238 37.768 38.000 0.010 0.000 1.102 28 I HN -0.023 nan 8.210 nan 0.000 0.433 29 D N 1.526 121.930 120.400 0.007 0.000 2.123 29 D HA -0.183 4.457 4.640 0.000 0.000 0.196 29 D C 2.104 178.406 176.300 0.004 0.000 0.992 29 D CA 1.263 55.266 54.000 0.005 0.000 0.833 29 D CB -0.198 40.602 40.800 0.001 0.000 0.954 29 D HN 0.338 nan 8.370 nan 0.000 0.455 30 K N 0.469 120.870 120.400 0.002 0.000 2.148 30 K HA -0.061 4.259 4.320 0.000 0.000 0.204 30 K C 2.043 178.645 176.600 0.003 0.000 1.050 30 K CA 0.731 57.018 56.287 -0.000 0.000 0.942 30 K CB 0.130 32.629 32.500 -0.002 0.000 0.724 30 K HN 0.127 nan 8.250 nan 0.000 0.446 31 K N 0.622 121.026 120.400 0.007 0.000 2.062 31 K HA -0.041 4.280 4.320 0.000 0.000 0.205 31 K C 2.078 178.687 176.600 0.015 0.000 1.051 31 K CA 1.045 57.338 56.287 0.010 0.000 0.941 31 K CB -0.077 32.430 32.500 0.011 0.000 0.719 31 K HN 0.056 nan 8.250 nan 0.000 0.440 32 I N 1.178 121.759 120.570 0.018 0.000 2.202 32 I HA -0.268 3.902 4.170 0.000 0.000 0.242 32 I C 2.269 178.402 176.117 0.028 0.000 1.091 32 I CA 1.236 62.553 61.300 0.028 0.000 1.368 32 I CB -0.272 37.747 38.000 0.032 0.000 1.058 32 I HN 0.076 nan 8.210 nan 0.000 0.410 33 I N 0.787 121.365 120.570 0.013 0.000 2.151 33 I HA -0.366 3.804 4.170 0.000 0.000 0.243 33 I C 2.628 178.745 176.117 -0.001 0.000 1.080 33 I CA 1.587 62.885 61.300 -0.003 0.000 1.339 33 I CB -0.373 37.617 38.000 -0.016 0.000 1.039 33 I HN 0.197 nan 8.210 nan 0.000 0.409 34 K N 1.289 121.692 120.400 0.004 0.000 2.032 34 K HA -0.199 4.121 4.320 0.000 0.000 0.209 34 K C 2.028 178.636 176.600 0.014 0.000 1.048 34 K CA 1.680 57.970 56.287 0.006 0.000 0.927 34 K CB -0.125 32.379 32.500 0.006 0.000 0.712 34 K HN 0.246 nan 8.250 nan 0.000 0.441 35 I N 0.637 121.221 120.570 0.023 0.000 2.202 35 I HA -0.263 3.907 4.170 0.000 0.000 0.242 35 I C 2.041 178.186 176.117 0.047 0.000 1.091 35 I CA 1.035 62.355 61.300 0.033 0.000 1.368 35 I CB -0.120 37.901 38.000 0.036 0.000 1.058 35 I HN 0.168 nan 8.210 nan 0.000 0.410 36 L N -0.127 121.131 121.223 0.058 0.000 2.217 36 L HA -0.175 4.165 4.340 0.000 0.000 0.211 36 L C 2.537 179.439 176.870 0.052 0.000 1.107 36 L CA 1.031 55.929 54.840 0.097 0.000 0.783 36 L CB -0.502 41.641 42.059 0.138 0.000 0.919 36 L HN 0.336 nan 8.230 nan 0.000 0.442 37 Q N -0.285 119.521 119.800 0.011 0.000 2.079 37 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 37 Q C 2.049 178.057 176.000 0.014 0.000 0.974 37 Q CA 1.341 57.141 55.803 -0.006 0.000 0.840 37 Q CB -0.149 28.580 28.738 -0.016 0.000 0.898 37 Q HN 0.514 nan 8.270 nan 0.000 0.430 38 N N 0.530 119.242 118.700 0.021 0.000 2.084 38 N HA -0.140 4.600 4.740 0.000 0.000 0.190 38 N C -0.285 175.245 175.510 0.034 0.000 1.030 38 N CA 1.114 54.178 53.050 0.024 0.000 0.849 38 N CB 0.318 38.818 38.487 0.022 0.000 1.012 38 N HN 0.041 nan 8.380 nan 0.000 0.423 39 D N -1.716 118.713 120.400 0.048 0.000 2.470 39 D HA 0.279 4.919 4.640 0.000 0.000 0.233 39 D C 0.377 176.734 176.300 0.095 0.000 1.372 39 D CA -0.388 53.648 54.000 0.059 0.000 0.994 39 D CB 1.079 41.905 40.800 0.045 0.000 1.377 39 D HN 0.155 nan 8.370 nan 0.000 0.586 40 G N 2.755 111.636 108.800 0.134 0.000 2.559 40 G HA2 -0.176 3.785 3.960 0.000 0.000 0.216 40 G HA3 -0.176 3.785 3.960 0.000 0.000 0.216 40 G C 1.198 176.183 174.900 0.142 0.000 1.126 40 G CA 0.362 45.614 45.100 0.253 0.000 0.778 40 G HN 0.352 nan 8.290 nan 0.000 0.543 41 K N 0.666 121.110 120.400 0.073 0.000 2.410 41 K HA 0.481 4.801 4.320 0.000 0.000 0.200 41 K C 0.952 177.563 176.600 0.018 0.000 1.023 41 K CA -0.141 56.159 56.287 0.020 0.000 1.149 41 K CB 0.147 32.659 32.500 0.019 0.000 0.859 41 K HN 0.161 nan 8.250 nan 0.000 0.514 42 A N 2.781 125.624 122.820 0.038 0.000 2.484 42 A HA 0.209 4.529 4.320 0.000 0.000 0.268 42 A C -2.172 175.425 177.584 0.022 0.000 1.114 42 A CA -1.097 50.960 52.037 0.033 0.000 0.780 42 A CB -0.405 18.623 19.000 0.047 0.000 1.061 42 A HN 0.162 nan 8.150 nan 0.000 0.505 43 P HA 0.145 nan 4.420 nan 0.000 0.275 43 P C 0.880 178.191 177.300 0.018 0.000 1.228 43 P CA -0.385 62.721 63.100 0.010 0.000 0.786 43 P CB 0.740 32.444 31.700 0.006 0.000 0.927 44 L N 1.291 122.526 121.223 0.021 0.000 2.081 44 L HA -0.194 4.146 4.340 0.000 0.000 0.212 44 L C 2.838 179.722 176.870 0.023 0.000 1.080 44 L CA 1.667 56.526 54.840 0.031 0.000 0.754 44 L CB -0.614 41.469 42.059 0.039 0.000 0.893 44 L HN 0.489 nan 8.230 nan 0.000 0.433 45 R N 0.152 120.661 120.500 0.014 0.000 2.115 45 R HA -0.202 4.138 4.340 0.000 0.000 0.230 45 R C 2.214 178.522 176.300 0.013 0.000 1.111 45 R CA 1.526 57.633 56.100 0.011 0.000 0.976 45 R CB -0.051 30.252 30.300 0.005 0.000 0.870 45 R HN 0.410 nan 8.270 nan 0.000 0.445 46 E N 0.351 120.559 120.200 0.014 0.000 2.072 46 E HA -0.163 4.188 4.350 0.000 0.000 0.191 46 E C 1.934 178.545 176.600 0.019 0.000 0.985 46 E CA 1.212 57.621 56.400 0.015 0.000 0.801 46 E CB -0.023 29.686 29.700 0.016 0.000 0.750 46 E HN 0.384 nan 8.360 nan 0.000 0.452 47 I N 0.496 121.080 120.570 0.024 0.000 2.226 47 I HA -0.241 3.929 4.170 0.000 0.000 0.245 47 I C 2.705 178.837 176.117 0.024 0.000 1.100 47 I CA 0.913 62.229 61.300 0.027 0.000 1.374 47 I CB -0.391 37.630 38.000 0.036 0.000 1.057 47 I HN 0.117 nan 8.210 nan 0.000 0.413 48 S N 0.915 116.629 115.700 0.023 0.000 2.370 48 S HA -0.241 4.229 4.470 0.000 0.000 0.226 48 S C 2.071 176.680 174.600 0.015 0.000 1.033 48 S CA 1.759 59.970 58.200 0.019 0.000 1.011 48 S CB -0.078 63.133 63.200 0.017 0.000 0.852 48 S HN 0.230 nan 8.310 nan 0.000 0.457 49 K N 0.685 121.093 120.400 0.013 0.000 2.097 49 K HA 0.201 4.521 4.320 0.000 0.000 0.205 49 K C 1.852 178.459 176.600 0.011 0.000 1.050 49 K CA 1.198 57.491 56.287 0.011 0.000 0.938 49 K CB -0.300 32.206 32.500 0.010 0.000 0.718 49 K HN 0.455 nan 8.250 nan 0.000 0.442 50 I N 0.027 120.605 120.570 0.013 0.000 2.233 50 I HA -0.246 3.924 4.170 0.000 0.000 0.243 50 I C 2.150 178.274 176.117 0.013 0.000 1.093 50 I CA 1.636 62.944 61.300 0.013 0.000 1.380 50 I CB -0.408 37.601 38.000 0.015 0.000 1.067 50 I HN 0.284 nan 8.210 nan 0.000 0.413 51 T N -2.396 112.167 114.554 0.015 0.000 2.978 51 T HA 0.192 4.542 4.350 0.000 0.000 0.262 51 T C 1.697 176.404 174.700 0.012 0.000 1.063 51 T CA 0.790 62.899 62.100 0.014 0.000 1.140 51 T CB 0.319 69.198 68.868 0.017 0.000 0.886 51 T HN 0.524 nan 8.240 nan 0.000 0.470 52 G N 0.919 109.726 108.800 0.012 0.000 2.213 52 G HA2 -0.160 3.800 3.960 0.000 0.000 0.236 52 G HA3 -0.160 3.800 3.960 0.000 0.000 0.236 52 G C -0.015 174.892 174.900 0.012 0.000 0.991 52 G CA 0.021 45.128 45.100 0.011 0.000 0.629 52 G HN 0.508 nan 8.290 nan 0.000 0.517 53 L N 1.324 122.556 121.223 0.014 0.000 2.466 53 L HA 0.684 5.024 4.340 0.000 0.000 0.257 53 L C 1.379 178.260 176.870 0.017 0.000 1.189 53 L CA 0.481 55.331 54.840 0.016 0.000 0.813 53 L CB 0.402 42.473 42.059 0.020 0.000 1.118 53 L HN 0.512 nan 8.230 nan 0.000 0.471 54 A N 1.198 124.028 122.820 0.018 0.000 2.371 54 A HA 0.191 4.512 4.320 0.000 0.000 0.257 54 A C 1.105 178.704 177.584 0.025 0.000 1.089 54 A CA -0.272 51.775 52.037 0.017 0.000 0.794 54 A CB 0.016 19.024 19.000 0.014 0.000 1.029 54 A HN 0.856 nan 8.150 nan 0.000 0.488 55 E N 1.615 121.828 120.200 0.022 0.000 2.418 55 E HA -0.124 4.226 4.350 0.000 0.000 0.197 55 E C 1.484 178.111 176.600 0.045 0.000 1.026 55 E CA 1.174 57.593 56.400 0.032 0.000 0.862 55 E CB -0.060 29.652 29.700 0.020 0.000 0.799 55 E HN 0.606 nan 8.360 nan 0.000 0.518 56 S N 0.661 116.379 115.700 0.029 0.000 2.368 56 S HA -0.138 4.332 4.470 0.000 0.000 0.224 56 S C 1.940 176.584 174.600 0.073 0.000 1.029 56 S CA 1.669 59.890 58.200 0.036 0.000 0.988 56 S CB -0.552 62.657 63.200 0.015 0.000 0.838 56 S HN 0.406 nan 8.310 nan 0.000 0.462 57 T N 2.071 116.658 114.554 0.054 0.000 2.857 57 T HA 0.142 4.492 4.350 0.000 0.000 0.266 57 T C 1.743 176.478 174.700 0.057 0.000 1.048 57 T CA 1.358 63.487 62.100 0.049 0.000 1.139 57 T CB -0.337 68.551 68.868 0.033 0.000 0.874 57 T HN 0.395 nan 8.240 nan 0.000 0.455 58 I N 0.486 121.095 120.570 0.065 0.000 2.233 58 I HA -0.163 4.007 4.170 0.000 0.000 0.243 58 I C 2.654 178.817 176.117 0.077 0.000 1.093 58 I CA 1.174 62.511 61.300 0.062 0.000 1.380 58 I CB -0.434 37.601 38.000 0.058 0.000 1.067 58 I HN 0.340 nan 8.210 nan 0.000 0.413 59 H N 1.481 120.559 119.070 0.014 0.000 2.353 59 H HA -0.252 4.304 4.556 0.000 0.000 0.298 59 H C 2.090 177.428 175.328 0.017 0.000 1.103 59 H CA 2.368 58.422 56.048 0.011 0.000 1.293 59 H CB 0.178 29.940 29.762 0.000 0.000 1.372 59 H HN 0.509 nan 8.280 nan 0.000 0.501 60 E N 0.636 120.877 120.200 0.068 0.000 2.158 60 E HA -0.090 4.260 4.350 0.000 0.000 0.191 60 E C 2.487 179.076 176.600 -0.019 0.000 0.982 60 E CA 0.676 57.086 56.400 0.018 0.000 0.823 60 E CB -0.280 29.465 29.700 0.075 0.000 0.766 60 E HN 0.334 nan 8.360 nan 0.000 0.468 61 R N 0.305 120.805 120.500 0.000 0.000 2.073 61 R HA -0.029 4.311 4.340 0.000 0.000 0.234 61 R C 2.488 178.782 176.300 -0.010 0.000 1.134 61 R CA 1.886 57.987 56.100 0.001 0.000 0.952 61 R CB -0.503 29.805 30.300 0.014 0.000 0.850 61 R HN 0.285 nan 8.270 nan 0.000 0.433 62 I N 0.285 120.843 120.570 -0.020 0.000 2.208 62 I HA -0.323 3.847 4.170 0.000 0.000 0.245 62 I C 2.761 178.860 176.117 -0.030 0.000 1.097 62 I CA 1.231 62.528 61.300 -0.004 0.000 1.363 62 I CB -0.319 37.681 38.000 0.001 0.000 1.051 62 I HN 0.185 nan 8.210 nan 0.000 0.413 63 R N 1.261 121.692 120.500 -0.116 0.000 2.127 63 R HA -0.197 4.143 4.340 0.000 0.000 0.238 63 R C 2.152 178.431 176.300 -0.035 0.000 1.134 63 R CA 1.557 57.596 56.100 -0.102 0.000 0.975 63 R CB -0.008 30.202 30.300 -0.150 0.000 0.865 63 R HN 0.366 nan 8.270 nan 0.000 0.447 64 K N -0.076 120.310 120.400 -0.024 0.000 2.137 64 K HA -0.008 4.312 4.320 0.000 0.000 0.202 64 K C 2.125 178.723 176.600 -0.004 0.000 1.052 64 K CA 0.736 57.018 56.287 -0.009 0.000 0.961 64 K CB 0.049 32.546 32.500 -0.004 0.000 0.741 64 K HN 0.168 nan 8.250 nan 0.000 0.452 65 L N 0.357 121.579 121.223 -0.002 0.000 2.093 65 L HA -0.130 4.210 4.340 0.000 0.000 0.208 65 L C 2.604 179.470 176.870 -0.006 0.000 1.085 65 L CA 1.043 55.880 54.840 -0.005 0.000 0.755 65 L CB -0.266 41.790 42.059 -0.004 0.000 0.904 65 L HN 0.110 nan 8.230 nan 0.000 0.435 66 R N 0.259 120.767 120.500 0.014 0.000 2.066 66 R HA -0.209 4.131 4.340 0.000 0.000 0.232 66 R C 2.311 178.620 176.300 0.014 0.000 1.131 66 R CA 1.696 57.814 56.100 0.030 0.000 0.955 66 R CB -0.081 30.266 30.300 0.080 0.000 0.851 66 R HN 0.352 nan 8.270 nan 0.000 0.432 67 E N -0.282 119.923 120.200 0.008 0.000 2.107 67 E HA -0.132 4.218 4.350 0.000 0.000 0.191 67 E C 1.374 177.975 176.600 0.001 0.000 0.982 67 E CA 1.455 57.858 56.400 0.005 0.000 0.809 67 E CB 0.058 29.760 29.700 0.003 0.000 0.756 67 E HN 0.423 nan 8.360 nan 0.000 0.459 68 S N -1.023 114.675 115.700 -0.003 0.000 2.561 68 S HA 0.146 4.617 4.470 0.000 0.000 0.225 68 S C 1.573 176.168 174.600 -0.009 0.000 0.977 68 S CA 0.482 58.679 58.200 -0.005 0.000 0.926 68 S CB 0.326 63.522 63.200 -0.006 0.000 0.769 68 S HN 0.529 nan 8.310 nan 0.000 0.533 69 G N 0.351 109.143 108.800 -0.012 0.000 2.157 69 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 69 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 69 G C 0.654 175.535 174.900 -0.030 0.000 0.979 69 G CA 0.209 45.297 45.100 -0.019 0.000 0.650 69 G HN 0.519 nan 8.290 nan 0.000 0.529 70 V N 0.452 120.347 119.914 -0.031 0.000 2.358 70 V HA 0.088 4.208 4.120 0.000 0.000 0.246 70 V C 1.765 177.818 176.094 -0.069 0.000 1.047 70 V CA 1.824 64.100 62.300 -0.040 0.000 1.035 70 V CB -0.169 31.636 31.823 -0.031 0.000 0.658 70 V HN 0.499 nan 8.190 nan 0.000 0.452 71 I N 0.760 121.278 120.570 -0.086 0.000 2.291 71 I HA 0.138 4.308 4.170 0.000 0.000 0.292 71 I C 1.253 177.288 176.117 -0.137 0.000 1.064 71 I CA 0.026 61.227 61.300 -0.166 0.000 1.269 71 I CB 0.908 38.769 38.000 -0.231 0.000 1.418 71 I HN 0.127 nan 8.210 nan 0.000 0.485 72 K N 5.452 125.773 120.400 -0.132 0.000 2.097 72 K HA -0.066 4.254 4.320 0.000 0.000 0.205 72 K C 0.246 176.798 176.600 -0.081 0.000 1.050 72 K CA 1.203 57.440 56.287 -0.085 0.000 0.938 72 K CB 0.126 32.585 32.500 -0.067 0.000 0.718 72 K HN 0.634 nan 8.250 nan 0.000 0.442 73 K N -1.468 118.842 120.400 -0.150 0.000 2.711 73 K HA 0.238 4.558 4.320 0.000 0.000 0.294 73 K C -1.474 174.975 176.600 -0.251 0.000 1.037 73 K CA -0.797 55.432 56.287 -0.096 0.000 0.858 73 K CB 0.421 32.914 32.500 -0.012 0.000 1.521 73 K HN -0.259 nan 8.250 nan 0.000 0.386 74 F N 0.392 120.339 119.950 -0.006 0.000 2.425 74 F HA 0.703 5.230 4.527 0.000 0.000 0.331 74 F C 0.362 176.160 175.800 -0.002 0.000 1.085 74 F CA -0.220 57.778 58.000 -0.003 0.000 1.028 74 F CB 2.471 41.469 39.000 -0.003 0.000 1.177 74 F HN 0.613 nan 8.300 nan 0.000 0.487 75 T N 1.247 115.896 114.554 0.159 0.000 2.889 75 T HA 0.695 5.045 4.350 0.000 0.000 0.315 75 T C -1.473 173.273 174.700 0.076 0.000 1.291 75 T CA -0.649 61.504 62.100 0.088 0.000 1.028 75 T CB 1.084 69.974 68.868 0.037 0.000 1.235 75 T HN 0.789 nan 8.240 nan 0.000 0.491 76 A N 4.232 127.085 122.820 0.055 0.000 2.309 76 A HA 0.690 5.010 4.320 0.000 0.000 0.290 76 A C 0.009 177.609 177.584 0.028 0.000 1.206 76 A CA -0.452 51.610 52.037 0.041 0.000 0.850 76 A CB -0.227 18.793 19.000 0.035 0.000 1.118 76 A HN 0.819 nan 8.150 nan 0.000 0.523 77 I N 4.209 124.794 120.570 0.024 0.000 2.325 77 I HA 0.174 4.344 4.170 0.000 0.000 0.291 77 I C -0.389 175.737 176.117 0.015 0.000 1.019 77 I CA -0.279 61.029 61.300 0.014 0.000 1.302 77 I CB 0.754 38.761 38.000 0.011 0.000 1.401 77 I HN 0.434 nan 8.210 nan 0.000 0.485 78 I N 5.211 125.787 120.570 0.011 0.000 2.437 78 I HA 0.195 4.365 4.170 0.000 0.000 0.298 78 I C 0.263 176.391 176.117 0.019 0.000 0.984 78 I CA -0.472 60.839 61.300 0.018 0.000 1.214 78 I CB 1.323 39.338 38.000 0.025 0.000 1.365 78 I HN 0.505 nan 8.210 nan 0.000 0.469 79 D N 7.614 128.030 120.400 0.025 0.000 2.382 79 D HA 0.102 4.742 4.640 0.000 0.000 0.259 79 D C -1.665 174.666 176.300 0.051 0.000 1.224 79 D CA -1.289 52.728 54.000 0.028 0.000 0.894 79 D CB 1.889 42.703 40.800 0.025 0.000 1.127 79 D HN 0.222 nan 8.370 nan 0.000 0.487 80 P HA -0.130 nan 4.420 nan 0.000 0.215 80 P C 1.089 178.474 177.300 0.142 0.000 1.153 80 P CA 0.894 64.065 63.100 0.118 0.000 0.853 80 P CB 0.337 32.077 31.700 0.066 0.000 0.788 81 E N 0.070 120.315 120.200 0.075 0.000 2.097 81 E HA -0.207 4.143 4.350 0.000 0.000 0.196 81 E C 2.071 178.690 176.600 0.032 0.000 1.000 81 E CA 1.669 58.097 56.400 0.045 0.000 0.804 81 E CB -1.050 28.664 29.700 0.024 0.000 0.740 81 E HN 0.217 nan 8.360 nan 0.000 0.454 82 A N 1.212 124.054 122.820 0.037 0.000 1.978 82 A HA -0.116 4.204 4.320 0.000 0.000 0.220 82 A C 2.243 179.842 177.584 0.025 0.000 1.170 82 A CA 1.021 53.074 52.037 0.026 0.000 0.636 82 A CB -0.503 18.514 19.000 0.029 0.000 0.810 82 A HN 0.173 nan 8.150 nan 0.000 0.448 83 L N -1.805 119.453 121.223 0.059 0.000 2.592 83 L HA 0.235 4.575 4.340 0.000 0.000 0.227 83 L C 1.620 178.418 176.870 -0.120 0.000 1.127 83 L CA 0.539 55.406 54.840 0.046 0.000 0.884 83 L CB 0.038 42.223 42.059 0.209 0.000 1.065 83 L HN 0.583 nan 8.230 nan 0.000 0.457 84 G N -1.051 107.684 108.800 -0.108 0.000 2.176 84 G HA2 -0.306 3.654 3.960 0.000 0.000 0.232 84 G HA3 -0.306 3.654 3.960 0.000 0.000 0.232 84 G C -0.043 174.702 174.900 -0.258 0.000 0.986 84 G CA -0.545 44.436 45.100 -0.199 0.000 0.643 84 G HN 0.286 nan 8.290 nan 0.000 0.522 85 Y N 2.374 122.668 120.300 -0.010 0.000 2.594 85 Y HA 0.384 4.934 4.550 0.000 0.000 0.344 85 Y C 1.861 177.747 175.900 -0.023 0.000 1.185 85 Y CA 0.312 58.401 58.100 -0.019 0.000 1.565 85 Y CB 0.798 39.239 38.460 -0.031 0.000 1.415 85 Y HN 0.293 nan 8.280 nan 0.000 0.488 86 S N 1.330 117.073 115.700 0.071 0.000 2.501 86 S HA 0.053 4.523 4.470 0.000 0.000 0.220 86 S C 0.454 175.078 174.600 0.040 0.000 0.997 86 S CA -0.272 57.952 58.200 0.041 0.000 0.919 86 S CB 0.061 63.268 63.200 0.011 0.000 0.778 86 S HN 0.554 nan 8.310 nan 0.000 0.523 87 M N 2.132 121.766 119.600 0.058 0.000 2.238 87 M HA 0.718 5.198 4.480 0.000 0.000 0.350 87 M C -1.305 174.996 176.300 0.003 0.000 1.138 87 M CA -1.159 54.160 55.300 0.031 0.000 1.040 87 M CB 1.567 34.189 32.600 0.038 0.000 1.639 87 M HN 0.265 nan 8.290 nan 0.000 0.451 88 L N 5.103 126.304 121.223 -0.035 0.000 2.410 88 L HA 1.015 5.355 4.340 0.000 0.000 0.270 88 L C -1.787 175.011 176.870 -0.119 0.000 0.983 88 L CA -0.061 54.715 54.840 -0.107 0.000 0.822 88 L CB 1.861 43.851 42.059 -0.115 0.000 1.285 88 L HN 0.903 nan 8.230 nan 0.000 0.409 89 A N 3.647 126.344 122.820 -0.205 0.000 2.572 89 A HA 0.783 5.103 4.320 0.000 0.000 0.295 89 A C -1.813 175.579 177.584 -0.319 0.000 1.072 89 A CA -0.417 51.528 52.037 -0.154 0.000 0.691 89 A CB 0.967 19.936 19.000 -0.051 0.000 1.291 89 A HN 0.502 nan 8.150 nan 0.000 0.404 90 F N 1.052 120.995 119.950 -0.012 0.000 2.404 90 F HA 0.553 5.080 4.527 -0.000 0.000 0.354 90 F C 0.130 175.915 175.800 -0.025 0.000 1.122 90 F CA -0.173 57.818 58.000 -0.015 0.000 1.080 90 F CB 1.570 40.560 39.000 -0.016 0.000 1.131 90 F HN 0.309 nan 8.300 nan 0.000 0.471 91 I N 5.118 125.760 120.570 0.121 0.000 2.312 91 I HA 0.253 4.423 4.170 0.000 0.000 0.290 91 I C -0.555 175.587 176.117 0.043 0.000 1.008 91 I CA -0.440 60.895 61.300 0.058 0.000 1.226 91 I CB 0.933 38.949 38.000 0.027 0.000 1.371 91 I HN 0.368 nan 8.210 nan 0.000 0.468 92 L N 7.121 128.302 121.223 -0.069 0.000 2.290 92 L HA 0.446 4.786 4.340 0.000 0.000 0.284 92 L C -0.446 176.376 176.870 -0.080 0.000 1.078 92 L CA -0.677 54.064 54.840 -0.165 0.000 0.815 92 L CB 1.060 42.779 42.059 -0.566 0.000 1.162 92 L HN 0.312 nan 8.230 nan 0.000 0.435 93 V N 3.656 123.655 119.914 0.141 0.000 2.409 93 V HA 0.294 4.414 4.120 0.000 0.000 0.291 93 V C 0.099 176.408 176.094 0.358 0.000 1.020 93 V CA -0.930 61.508 62.300 0.229 0.000 0.848 93 V CB 1.721 33.640 31.823 0.160 0.000 0.990 93 V HN 0.624 nan 8.190 nan 0.000 0.430 94 K N 3.294 123.926 120.400 0.386 0.000 2.276 94 K HA 0.583 4.903 4.320 0.000 0.000 0.285 94 K C -0.913 175.777 176.600 0.150 0.000 1.062 94 K CA -0.238 56.188 56.287 0.232 0.000 0.918 94 K CB 1.570 34.147 32.500 0.128 0.000 1.055 94 K HN 0.502 nan 8.250 nan 0.000 0.477 95 V N 4.250 124.248 119.914 0.140 0.000 2.581 95 V HA 0.210 4.331 4.120 0.000 0.000 0.303 95 V C 0.017 176.072 176.094 -0.065 0.000 1.041 95 V CA -1.082 61.252 62.300 0.057 0.000 0.907 95 V CB 1.691 33.589 31.823 0.125 0.000 0.994 95 V HN 0.662 nan 8.190 nan 0.000 0.442 96 K N 2.927 123.254 120.400 -0.121 0.000 2.453 96 K HA 0.235 4.555 4.320 0.000 0.000 0.280 96 K C 0.533 176.936 176.600 -0.328 0.000 1.045 96 K CA 0.071 56.267 56.287 -0.153 0.000 1.059 96 K CB 0.500 32.931 32.500 -0.113 0.000 0.901 96 K HN 0.875 nan 8.250 nan 0.000 0.475 97 A N 2.885 125.566 122.820 -0.231 0.000 2.515 97 A HA 0.192 4.512 4.320 0.000 0.000 0.276 97 A C 1.290 178.683 177.584 -0.318 0.000 1.104 97 A CA 0.967 52.856 52.037 -0.245 0.000 0.822 97 A CB -0.964 18.024 19.000 -0.019 0.000 1.016 97 A HN 1.007 nan 8.150 nan 0.000 0.530 98 G N 2.119 110.529 108.800 -0.650 0.000 2.163 98 G HA2 -0.190 3.770 3.960 0.000 0.000 0.213 98 G HA3 -0.190 3.770 3.960 0.000 0.000 0.213 98 G C 0.650 175.378 174.900 -0.286 0.000 0.991 98 G CA 0.419 45.345 45.100 -0.290 0.000 0.653 98 G HN 0.704 nan 8.290 nan 0.000 0.518 99 K N -0.440 119.684 120.400 -0.460 0.000 2.358 99 K HA 0.292 4.612 4.320 0.000 0.000 0.197 99 K C 1.664 178.178 176.600 -0.144 0.000 1.025 99 K CA -0.128 56.022 56.287 -0.229 0.000 1.104 99 K CB 0.080 32.484 32.500 -0.161 0.000 0.855 99 K HN 0.491 nan 8.250 nan 0.000 0.531 100 Y N 1.304 121.621 120.300 0.029 0.000 2.062 100 Y HA -0.390 4.161 4.550 0.001 0.000 0.273 100 Y C 2.727 178.646 175.900 0.031 0.000 1.206 100 Y CA 1.771 59.892 58.100 0.034 0.000 1.125 100 Y CB -0.842 37.638 38.460 0.033 0.000 0.951 100 Y HN 0.122 nan 8.280 nan 0.000 0.501 101 S N -0.419 115.389 115.700 0.179 0.000 2.383 101 S HA -0.169 4.301 4.470 0.000 0.000 0.227 101 S C 1.692 176.332 174.600 0.067 0.000 1.026 101 S CA 1.235 59.499 58.200 0.106 0.000 0.981 101 S CB -0.296 62.954 63.200 0.084 0.000 0.818 101 S HN 0.439 nan 8.310 nan 0.000 0.472 102 E N 1.278 121.506 120.200 0.048 0.000 2.047 102 E HA -0.047 4.303 4.350 0.000 0.000 0.191 102 E C 2.409 179.033 176.600 0.040 0.000 0.987 102 E CA 1.114 57.532 56.400 0.030 0.000 0.799 102 E CB -0.609 29.098 29.700 0.012 0.000 0.752 102 E HN 0.433 nan 8.360 nan 0.000 0.449 103 V N 1.889 121.833 119.914 0.050 0.000 2.255 103 V HA -0.279 3.841 4.120 0.000 0.000 0.247 103 V C 2.536 178.678 176.094 0.080 0.000 1.051 103 V CA 1.964 64.305 62.300 0.068 0.000 1.018 103 V CB -0.984 30.885 31.823 0.076 0.000 0.641 103 V HN 0.260 nan 8.190 nan 0.000 0.445 104 A N -0.499 122.372 122.820 0.085 0.000 1.948 104 A HA -0.279 4.041 4.320 0.000 0.000 0.220 104 A C 2.571 180.181 177.584 0.044 0.000 1.177 104 A CA 2.449 54.528 52.037 0.069 0.000 0.636 104 A CB -0.833 18.210 19.000 0.073 0.000 0.815 104 A HN 0.525 nan 8.150 nan 0.000 0.449 105 S N -0.312 115.410 115.700 0.036 0.000 2.383 105 S HA -0.174 4.296 4.470 0.000 0.000 0.227 105 S C 2.070 176.674 174.600 0.006 0.000 1.026 105 S CA 1.448 59.657 58.200 0.014 0.000 0.981 105 S CB -0.531 62.675 63.200 0.011 0.000 0.818 105 S HN 0.655 nan 8.310 nan 0.000 0.472 106 N N 1.060 119.778 118.700 0.030 0.000 2.171 106 N HA 0.034 4.774 4.740 0.000 0.000 0.184 106 N C 1.805 177.369 175.510 0.090 0.000 1.021 106 N CA 1.128 54.201 53.050 0.038 0.000 0.854 106 N CB -0.416 38.118 38.487 0.077 0.000 0.994 106 N HN 0.438 nan 8.380 nan 0.000 0.426 107 L N 0.783 122.088 121.223 0.136 0.000 1.994 107 L HA -0.095 4.245 4.340 0.000 0.000 0.208 107 L C 2.412 179.372 176.870 0.150 0.000 1.071 107 L CA 1.354 56.315 54.840 0.202 0.000 0.745 107 L CB -0.610 41.523 42.059 0.122 0.000 0.892 107 L HN 0.090 nan 8.230 nan 0.000 0.431 108 A N -0.346 122.500 122.820 0.044 0.000 2.186 108 A HA -0.205 4.115 4.320 0.000 0.000 0.219 108 A C 2.180 179.744 177.584 -0.033 0.000 1.159 108 A CA 1.454 53.487 52.037 -0.006 0.000 0.680 108 A CB -0.436 18.547 19.000 -0.028 0.000 0.787 108 A HN 0.379 nan 8.150 nan 0.000 0.467 109 K N -1.557 118.792 120.400 -0.086 0.000 2.365 109 K HA 0.030 4.350 4.320 0.000 0.000 0.197 109 K C -0.632 175.828 176.600 -0.234 0.000 1.042 109 K CA 0.234 56.401 56.287 -0.200 0.000 0.987 109 K CB 0.009 32.319 32.500 -0.316 0.000 0.779 109 K HN 0.612 nan 8.250 nan 0.000 0.484 110 Y N 1.517 121.818 120.300 0.002 0.000 2.336 110 Y HA 0.072 4.622 4.550 -0.000 0.000 0.335 110 Y C -1.404 174.463 175.900 -0.055 0.000 1.046 110 Y CA -2.413 55.691 58.100 0.007 0.000 1.198 110 Y CB 0.695 39.169 38.460 0.023 0.000 1.182 110 Y HN -0.004 nan 8.280 nan 0.000 0.502 111 P HA -0.102 nan 4.420 nan 0.000 0.226 111 P C 0.413 177.666 177.300 -0.077 0.000 1.153 111 P CA 1.128 64.233 63.100 0.008 0.000 0.777 111 P CB 0.488 32.208 31.700 0.034 0.000 0.794 112 E N -0.058 120.069 120.200 -0.121 0.000 2.216 112 E HA 0.049 4.399 4.350 0.000 0.000 0.192 112 E C 0.897 177.303 176.600 -0.323 0.000 0.988 112 E CA 0.335 56.546 56.400 -0.316 0.000 0.834 112 E CB -0.437 28.899 29.700 -0.607 0.000 0.772 112 E HN 0.317 nan 8.360 nan 0.000 0.479 113 I N 2.062 122.498 120.570 -0.224 0.000 2.329 113 I HA -0.039 4.131 4.170 0.000 0.000 0.295 113 I C 1.111 177.143 176.117 -0.143 0.000 1.109 113 I CA -0.224 60.972 61.300 -0.173 0.000 1.297 113 I CB 0.933 38.885 38.000 -0.080 0.000 1.433 113 I HN -0.006 nan 8.210 nan 0.000 0.509 114 V N 1.865 121.676 119.914 -0.172 0.000 3.235 114 V HA 0.233 4.353 4.120 0.000 0.000 0.259 114 V C 0.576 176.583 176.094 -0.146 0.000 1.133 114 V CA 0.660 62.869 62.300 -0.150 0.000 1.128 114 V CB -0.600 31.126 31.823 -0.160 0.000 0.757 114 V HN 0.717 nan 8.190 nan 0.000 0.469 115 E N -0.428 119.671 120.200 -0.168 0.000 2.321 115 E HA 0.719 5.069 4.350 0.000 0.000 0.278 115 E C -1.828 174.582 176.600 -0.318 0.000 0.902 115 E CA -0.558 55.673 56.400 -0.282 0.000 0.758 115 E CB 3.090 32.688 29.700 -0.170 0.000 1.213 115 E HN 0.069 nan 8.360 nan 0.000 0.426 116 V N 2.955 122.564 119.914 -0.509 0.000 2.569 116 V HA 0.454 4.574 4.120 0.000 0.000 0.301 116 V C -1.496 174.344 176.094 -0.423 0.000 1.044 116 V CA -0.794 61.322 62.300 -0.306 0.000 0.874 116 V CB 0.777 32.519 31.823 -0.135 0.000 1.002 116 V HN 0.608 nan 8.190 nan 0.000 0.424 117 Y N 1.341 121.667 120.300 0.044 0.000 2.524 117 Y HA 0.542 5.092 4.550 -0.000 0.000 0.347 117 Y C 0.251 176.168 175.900 0.029 0.000 1.005 117 Y CA -0.914 57.204 58.100 0.030 0.000 1.025 117 Y CB 2.079 40.555 38.460 0.027 0.000 1.275 117 Y HN 0.538 nan 8.280 nan 0.000 0.460 118 E N 1.694 121.996 120.200 0.170 0.000 2.249 118 E HA 0.496 4.846 4.350 0.000 0.000 0.280 118 E C -0.744 175.883 176.600 0.044 0.000 1.016 118 E CA -0.548 55.897 56.400 0.073 0.000 0.830 118 E CB 1.518 31.212 29.700 -0.009 0.000 1.081 118 E HN 0.653 nan 8.360 nan 0.000 0.395 119 T N -1.274 113.290 114.554 0.016 0.000 2.903 119 T HA 0.363 4.713 4.350 0.000 0.000 0.299 119 T C 0.098 174.784 174.700 -0.023 0.000 1.093 119 T CA -1.150 60.947 62.100 -0.005 0.000 1.002 119 T CB 1.419 70.293 68.868 0.010 0.000 1.127 119 T HN 0.429 nan 8.240 nan 0.000 0.488 120 T N -0.518 114.015 114.554 -0.034 0.000 2.900 120 T HA 0.618 4.968 4.350 0.000 0.000 0.307 120 T C 0.911 175.604 174.700 -0.011 0.000 1.065 120 T CA 0.315 62.396 62.100 -0.031 0.000 1.105 120 T CB 0.218 69.064 68.868 -0.037 0.000 0.979 120 T HN 2.067 nan 8.240 nan 0.000 0.544 121 G N 1.558 110.355 108.800 -0.005 0.000 2.331 121 G HA2 -0.016 3.944 3.960 0.000 0.000 0.402 121 G HA3 -0.016 3.944 3.960 0.000 0.000 0.402 121 G C -0.035 174.868 174.900 0.005 0.000 1.275 121 G CA 0.175 45.280 45.100 0.009 0.000 1.003 121 G HN 0.758 nan 8.290 nan 0.000 0.500 122 D N -1.210 119.190 120.400 -0.000 0.000 2.117 122 D HA 0.060 4.700 4.640 0.000 0.000 0.198 122 D C 0.866 177.045 176.300 -0.201 0.000 0.982 122 D CA 1.289 55.226 54.000 -0.106 0.000 0.828 122 D CB -0.066 40.648 40.800 -0.144 0.000 0.967 122 D HN 0.374 nan 8.370 nan 0.000 0.464 123 Y N 0.172 120.488 120.300 0.028 0.000 2.326 123 Y HA 0.234 4.784 4.550 0.000 0.000 0.324 123 Y C 1.333 177.265 175.900 0.054 0.000 1.291 123 Y CA -0.236 57.894 58.100 0.051 0.000 1.348 123 Y CB 0.971 39.457 38.460 0.043 0.000 1.294 123 Y HN -0.117 nan 8.280 nan 0.000 0.525 124 D N 0.288 120.834 120.400 0.243 0.000 2.454 124 D HA 0.165 4.805 4.640 0.000 0.000 0.214 124 D C -0.183 176.205 176.300 0.148 0.000 1.088 124 D CA 0.844 54.946 54.000 0.171 0.000 0.855 124 D CB 0.726 41.694 40.800 0.280 0.000 1.025 124 D HN 0.443 nan 8.370 nan 0.000 0.502 125 M N 0.685 120.394 119.600 0.183 0.000 2.484 125 M HA 0.327 4.807 4.480 0.000 0.000 0.289 125 M C -1.410 174.983 176.300 0.155 0.000 1.206 125 M CA -0.762 54.635 55.300 0.161 0.000 0.892 125 M CB 3.800 36.497 32.600 0.161 0.000 1.712 125 M HN -0.416 nan 8.290 nan 0.000 0.462 126 V N 2.741 122.764 119.914 0.181 0.000 2.448 126 V HA 0.585 4.705 4.120 0.000 0.000 0.295 126 V C -0.737 175.502 176.094 0.243 0.000 1.025 126 V CA -0.713 61.713 62.300 0.210 0.000 0.859 126 V CB 1.963 33.919 31.823 0.220 0.000 0.988 126 V HN 0.618 nan 8.190 nan 0.000 0.431 127 V N 4.912 124.939 119.914 0.189 0.000 2.540 127 V HA 0.458 4.578 4.120 0.000 0.000 0.302 127 V C -0.050 176.088 176.094 0.072 0.000 1.035 127 V CA -0.892 61.466 62.300 0.096 0.000 0.873 127 V CB 1.948 33.793 31.823 0.037 0.000 0.992 127 V HN 0.834 nan 8.190 nan 0.000 0.428 128 K N 5.058 125.443 120.400 -0.025 0.000 2.183 128 K HA 0.689 5.009 4.320 0.000 0.000 0.274 128 K C -1.271 175.178 176.600 -0.253 0.000 1.009 128 K CA -0.438 55.695 56.287 -0.257 0.000 0.888 128 K CB 1.408 33.742 32.500 -0.276 0.000 1.078 128 K HN 0.686 nan 8.250 nan 0.000 0.459 129 I N 3.517 123.906 120.570 -0.303 0.000 2.686 129 I HA 0.411 4.581 4.170 0.000 0.000 0.295 129 I C -1.268 174.682 176.117 -0.279 0.000 1.114 129 I CA -0.928 60.198 61.300 -0.289 0.000 1.038 129 I CB 1.685 39.519 38.000 -0.278 0.000 1.238 129 I HN 0.653 nan 8.210 nan 0.000 0.420 130 R N 4.437 124.760 120.500 -0.295 0.000 2.534 130 R HA 0.600 4.940 4.340 0.000 0.000 0.301 130 R C -1.060 175.190 176.300 -0.084 0.000 0.961 130 R CA -0.690 55.276 56.100 -0.223 0.000 0.871 130 R CB 2.190 32.264 30.300 -0.376 0.000 1.170 130 R HN 0.704 nan 8.270 nan 0.000 0.446 131 T N -1.713 112.921 114.554 0.133 0.000 2.901 131 T HA 0.316 4.666 4.350 0.000 0.000 0.293 131 T C 0.772 175.628 174.700 0.260 0.000 1.084 131 T CA -1.110 61.152 62.100 0.269 0.000 1.008 131 T CB 2.055 71.022 68.868 0.166 0.000 1.170 131 T HN 0.264 nan 8.240 nan 0.000 0.509 132 K N 1.239 121.698 120.400 0.099 0.000 2.097 132 K HA 0.015 4.335 4.320 0.000 0.000 0.206 132 K C 0.602 177.200 176.600 -0.004 0.000 1.049 132 K CA 1.578 57.823 56.287 -0.071 0.000 0.933 132 K CB -0.568 31.852 32.500 -0.133 0.000 0.717 132 K HN 0.868 nan 8.250 nan 0.000 0.442 133 N N -2.679 116.041 118.700 0.033 0.000 3.243 133 N HA 0.056 4.796 4.740 0.000 0.000 0.280 133 N C 0.222 175.756 175.510 0.041 0.000 1.545 133 N CA -0.479 52.587 53.050 0.026 0.000 0.854 133 N CB 0.652 39.143 38.487 0.008 0.000 1.612 133 N HN -0.290 nan 8.380 nan 0.000 0.577 134 S N -1.193 114.524 115.700 0.028 0.000 2.402 134 S HA -0.120 4.350 4.470 0.000 0.000 0.229 134 S C 1.182 175.800 174.600 0.030 0.000 1.021 134 S CA 1.345 59.562 58.200 0.028 0.000 0.974 134 S CB -0.432 62.778 63.200 0.017 0.000 0.800 134 S HN 0.597 nan 8.310 nan 0.000 0.484 135 E N 0.496 120.710 120.200 0.022 0.000 2.072 135 E HA -0.162 4.188 4.350 0.000 0.000 0.190 135 E C 2.034 178.645 176.600 0.019 0.000 0.982 135 E CA 1.034 57.441 56.400 0.012 0.000 0.803 135 E CB -0.181 29.520 29.700 0.000 0.000 0.755 135 E HN 0.652 nan 8.360 nan 0.000 0.453 136 E N 0.264 120.492 120.200 0.047 0.000 2.150 136 E HA -0.202 4.149 4.350 0.000 0.000 0.193 136 E C 2.218 178.938 176.600 0.201 0.000 0.985 136 E CA 0.660 57.115 56.400 0.092 0.000 0.814 136 E CB -0.029 29.759 29.700 0.147 0.000 0.752 136 E HN 0.203 nan 8.360 nan 0.000 0.466 137 L N 1.723 123.045 121.223 0.166 0.000 2.017 137 L HA -0.191 4.149 4.340 0.000 0.000 0.208 137 L C 2.038 178.978 176.870 0.116 0.000 1.073 137 L CA 2.099 57.034 54.840 0.159 0.000 0.745 137 L CB -0.906 41.200 42.059 0.078 0.000 0.894 137 L HN 0.147 nan 8.230 nan 0.000 0.432 138 N N -0.065 118.669 118.700 0.056 0.000 2.104 138 N HA -0.227 4.513 4.740 0.000 0.000 0.190 138 N C 1.608 177.116 175.510 -0.004 0.000 1.024 138 N CA 1.653 54.717 53.050 0.022 0.000 0.853 138 N CB -0.306 38.185 38.487 0.005 0.000 1.008 138 N HN 0.429 nan 8.380 nan 0.000 0.424 139 N N -0.296 118.378 118.700 -0.042 0.000 2.104 139 N HA -0.147 4.593 4.740 0.000 0.000 0.190 139 N C 1.587 176.968 175.510 -0.216 0.000 1.024 139 N CA 0.992 53.952 53.050 -0.151 0.000 0.853 139 N CB -0.564 37.778 38.487 -0.242 0.000 1.008 139 N HN 0.358 nan 8.380 nan 0.000 0.424 140 F N 1.111 121.008 119.950 -0.087 0.000 2.259 140 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 140 F C 2.262 177.984 175.800 -0.129 0.000 1.088 140 F CA 0.352 58.260 58.000 -0.153 0.000 1.358 140 F CB -0.198 38.700 39.000 -0.170 0.000 1.040 140 F HN -0.053 nan 8.300 nan 0.000 0.505 141 L N -0.422 120.856 121.223 0.091 0.000 2.083 141 L HA -0.229 4.111 4.340 0.000 0.000 0.209 141 L C 2.025 178.905 176.870 0.017 0.000 1.083 141 L CA 1.068 55.934 54.840 0.044 0.000 0.752 141 L CB -0.638 41.442 42.059 0.035 0.000 0.899 141 L HN 0.062 nan 8.230 nan 0.000 0.433 142 D N 0.269 120.665 120.400 -0.007 0.000 2.104 142 D HA -0.179 4.461 4.640 0.000 0.000 0.194 142 D C 2.377 178.667 176.300 -0.018 0.000 0.994 142 D CA 1.298 55.287 54.000 -0.018 0.000 0.830 142 D CB -0.188 40.588 40.800 -0.040 0.000 0.959 142 D HN 0.259 nan 8.370 nan 0.000 0.452 143 L N 0.286 121.482 121.223 -0.045 0.000 2.093 143 L HA -0.107 4.233 4.340 0.000 0.000 0.208 143 L C 2.520 179.399 176.870 0.014 0.000 1.085 143 L CA 0.604 55.424 54.840 -0.034 0.000 0.755 143 L CB -0.228 41.760 42.059 -0.118 0.000 0.904 143 L HN 0.017 nan 8.230 nan 0.000 0.435 144 I N -0.307 120.269 120.570 0.009 0.000 2.315 144 I HA -0.181 3.989 4.170 0.000 0.000 0.248 144 I C 2.597 178.747 176.117 0.055 0.000 1.117 144 I CA 1.316 62.641 61.300 0.042 0.000 1.404 144 I CB -0.739 37.282 38.000 0.035 0.000 1.071 144 I HN 0.252 nan 8.210 nan 0.000 0.419 145 G N -0.187 108.638 108.800 0.042 0.000 2.450 145 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 145 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 145 G C 1.648 176.572 174.900 0.040 0.000 1.130 145 G CA 0.912 46.037 45.100 0.042 0.000 0.760 145 G HN 0.382 nan 8.290 nan 0.000 0.557 146 S N 0.130 115.853 115.700 0.038 0.000 2.593 146 S HA 0.250 4.720 4.470 0.000 0.000 0.217 146 S C 0.883 175.513 174.600 0.049 0.000 0.966 146 S CA -0.403 57.819 58.200 0.037 0.000 0.914 146 S CB 0.037 63.256 63.200 0.030 0.000 0.776 146 S HN 0.298 nan 8.310 nan 0.000 0.523 147 I N 3.531 124.140 120.570 0.065 0.000 2.618 147 I HA 0.097 4.267 4.170 0.000 0.000 0.284 147 I C -2.469 173.677 176.117 0.048 0.000 1.146 147 I CA -2.018 59.325 61.300 0.072 0.000 1.425 147 I CB 0.368 38.426 38.000 0.097 0.000 1.383 147 I HN -0.099 nan 8.210 nan 0.000 0.562 148 P HA 0.145 nan 4.420 nan 0.000 0.271 148 P C 0.666 177.973 177.300 0.012 0.000 1.233 148 P CA 0.333 63.444 63.100 0.020 0.000 0.764 148 P CB 0.839 32.547 31.700 0.014 0.000 0.825 149 G N 1.605 110.406 108.800 0.002 0.000 2.211 149 G HA2 -0.167 3.793 3.960 0.000 0.000 0.201 149 G HA3 -0.167 3.793 3.960 0.000 0.000 0.201 149 G C -0.157 174.743 174.900 -0.001 0.000 0.997 149 G CA -0.425 44.664 45.100 -0.018 0.000 0.652 149 G HN 0.501 nan 8.290 nan 0.000 0.500 150 V N 1.588 121.518 119.914 0.028 0.000 2.406 150 V HA 0.397 4.517 4.120 0.000 0.000 0.272 150 V C 1.097 177.219 176.094 0.047 0.000 1.043 150 V CA 0.261 62.592 62.300 0.052 0.000 0.915 150 V CB 1.366 33.229 31.823 0.067 0.000 0.988 150 V HN 0.453 nan 8.190 nan 0.000 0.466 151 E N 3.374 123.608 120.200 0.057 0.000 2.364 151 E HA 0.375 4.725 4.350 0.000 0.000 0.196 151 E C 0.851 177.497 176.600 0.077 0.000 0.990 151 E CA 0.537 56.967 56.400 0.051 0.000 0.886 151 E CB 0.853 30.574 29.700 0.034 0.000 0.866 151 E HN 0.850 nan 8.360 nan 0.000 0.493 152 G N 0.626 109.497 108.800 0.118 0.000 2.355 152 G HA2 0.283 4.243 3.960 0.000 0.000 0.296 152 G HA3 0.283 4.243 3.960 0.000 0.000 0.296 152 G C -0.983 174.044 174.900 0.210 0.000 1.507 152 G CA -0.538 44.654 45.100 0.153 0.000 0.823 152 G HN -0.007 nan 8.290 nan 0.000 0.569 153 T N -1.808 112.846 114.554 0.166 0.000 2.907 153 T HA 0.739 5.089 4.350 0.000 0.000 0.292 153 T C -1.196 173.545 174.700 0.067 0.000 1.043 153 T CA -0.820 61.347 62.100 0.112 0.000 1.003 153 T CB 2.385 71.291 68.868 0.063 0.000 1.084 153 T HN 0.967 nan 8.240 nan 0.000 0.483 154 H N 1.085 120.022 119.070 -0.222 0.000 2.906 154 H HA 0.432 4.988 4.556 -0.000 0.000 0.324 154 H C -1.151 174.066 175.328 -0.186 0.000 0.973 154 H CA -0.352 55.542 56.048 -0.258 0.000 1.321 154 H CB 1.272 30.679 29.762 -0.592 0.000 1.535 154 H HN 0.765 nan 8.280 nan 0.000 0.518 155 T N 6.742 121.388 114.554 0.153 0.000 2.744 155 T HA 0.318 4.668 4.350 0.000 0.000 0.291 155 T C 0.770 175.581 174.700 0.185 0.000 0.957 155 T CA -0.526 61.648 62.100 0.123 0.000 1.002 155 T CB 0.287 69.186 68.868 0.052 0.000 0.919 155 T HN 0.491 nan 8.240 nan 0.000 0.468 156 M N 4.344 124.040 119.600 0.161 0.000 2.055 156 M HA 0.409 4.889 4.480 0.000 0.000 0.347 156 M C -0.268 176.119 176.300 0.145 0.000 1.123 156 M CA -0.420 54.971 55.300 0.151 0.000 1.035 156 M CB 0.601 33.271 32.600 0.117 0.000 1.484 156 M HN 0.425 nan 8.290 nan 0.000 0.428 157 I N 2.987 123.618 120.570 0.102 0.000 2.496 157 I HA 0.127 4.297 4.170 0.000 0.000 0.285 157 I C 0.023 176.192 176.117 0.088 0.000 1.080 157 I CA -0.555 60.789 61.300 0.073 0.000 1.404 157 I CB 1.083 39.111 38.000 0.048 0.000 1.403 157 I HN 0.309 nan 8.210 nan 0.000 0.539 158 V N 7.848 127.808 119.914 0.078 0.000 2.470 158 V HA 0.037 4.157 4.120 0.000 0.000 0.276 158 V C 0.991 177.117 176.094 0.052 0.000 1.040 158 V CA 0.141 62.495 62.300 0.090 0.000 1.008 158 V CB 1.126 32.997 31.823 0.079 0.000 0.990 158 V HN 0.647 nan 8.190 nan 0.000 0.477 159 L N 3.833 125.089 121.223 0.055 0.000 2.298 159 L HA 0.302 4.642 4.340 0.000 0.000 0.209 159 L C 0.996 177.874 176.870 0.012 0.000 1.084 159 L CA 0.796 55.657 54.840 0.035 0.000 0.816 159 L CB 0.070 42.154 42.059 0.042 0.000 0.967 159 L HN 0.529 nan 8.230 nan 0.000 0.460 160 K N -0.645 119.760 120.400 0.009 0.000 2.542 160 K HA 0.336 4.656 4.320 0.000 0.000 0.259 160 K C -1.347 175.210 176.600 -0.072 0.000 0.932 160 K CA -0.429 55.817 56.287 -0.069 0.000 0.820 160 K CB 2.213 34.636 32.500 -0.128 0.000 1.345 160 K HN -0.305 nan 8.250 nan 0.000 0.432 161 T N 2.704 117.185 114.554 -0.122 0.000 2.749 161 T HA 0.252 4.602 4.350 0.000 0.000 0.287 161 T C 0.206 174.801 174.700 -0.175 0.000 0.970 161 T CA -0.343 61.717 62.100 -0.067 0.000 0.980 161 T CB 0.857 69.710 68.868 -0.024 0.000 0.924 161 T HN 0.576 nan 8.240 nan 0.000 0.456 162 H N 1.665 120.752 119.070 0.028 0.000 2.506 162 H HA 0.381 4.937 4.556 0.000 0.000 0.289 162 H C 0.705 176.044 175.328 0.018 0.000 1.009 162 H CA 0.351 56.411 56.048 0.020 0.000 1.303 162 H CB 0.626 30.397 29.762 0.015 0.000 1.453 162 H HN 0.311 nan 8.280 nan 0.000 0.526 163 K N 0.327 120.811 120.400 0.141 0.000 2.525 163 K HA 0.265 4.585 4.320 0.000 0.000 0.254 163 K C -1.666 174.975 176.600 0.067 0.000 0.934 163 K CA -0.524 55.813 56.287 0.085 0.000 0.802 163 K CB 2.143 34.686 32.500 0.072 0.000 1.295 163 K HN 0.087 nan 8.250 nan 0.000 0.433 164 E N 2.680 122.909 120.200 0.048 0.000 2.378 164 E HA 0.194 4.544 4.350 0.000 0.000 0.282 164 E C -2.009 174.608 176.600 0.030 0.000 0.910 164 E CA -0.324 56.101 56.400 0.042 0.000 0.816 164 E CB 1.964 31.684 29.700 0.034 0.000 1.359 164 E HN 0.519 nan 8.360 nan 0.000 0.397 165 T N 0.973 115.544 114.554 0.028 0.000 2.900 165 T HA 0.294 4.644 4.350 0.000 0.000 0.303 165 T C 0.730 175.440 174.700 0.016 0.000 1.142 165 T CA -0.026 62.086 62.100 0.019 0.000 1.007 165 T CB 1.547 70.425 68.868 0.016 0.000 1.156 165 T HN 0.402 nan 8.240 nan 0.000 0.490 166 T N 0.104 114.663 114.554 0.009 0.000 3.060 166 T HA 0.311 4.661 4.350 0.000 0.000 0.249 166 T C 0.376 175.073 174.700 -0.005 0.000 1.079 166 T CA -0.022 62.079 62.100 0.002 0.000 1.013 166 T CB -0.106 68.759 68.868 -0.006 0.000 0.975 166 T HN 0.626 nan 8.240 nan 0.000 0.518 167 E N 1.830 122.028 120.200 -0.003 0.000 2.257 167 E HA 0.349 4.699 4.350 0.000 0.000 0.278 167 E C -0.491 176.104 176.600 -0.007 0.000 1.049 167 E CA -0.288 56.107 56.400 -0.007 0.000 0.876 167 E CB 0.895 30.593 29.700 -0.002 0.000 1.035 167 E HN 0.474 nan 8.360 nan 0.000 0.419 168 L N 5.365 126.580 121.223 -0.013 0.000 2.375 168 L HA 0.337 4.677 4.340 0.000 0.000 0.271 168 L C -1.862 175.001 176.870 -0.011 0.000 1.107 168 L CA -2.217 52.615 54.840 -0.013 0.000 0.806 168 L CB 0.173 42.221 42.059 -0.017 0.000 1.146 168 L HN 0.322 nan 8.230 nan 0.000 0.447 169 P HA 0.236 nan 4.420 nan 0.000 0.276 169 P C -0.782 176.513 177.300 -0.009 0.000 1.230 169 P CA -0.037 63.058 63.100 -0.009 0.000 0.776 169 P CB 1.121 32.815 31.700 -0.009 0.000 0.888 170 I N 0.000 120.566 120.570 -0.007 0.000 2.984 170 I HA 0.000 4.170 4.170 0.000 0.000 0.288 170 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 170 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494