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_F 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 -0.004 0.000 0.813 25 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 26 D N 2.684 123.083 120.400 -0.001 0.000 2.304 26 D HA 0.170 4.809 4.640 -0.001 0.000 0.247 26 D C 0.673 176.974 176.300 0.001 0.000 1.089 26 D CA -0.192 53.808 54.000 0.000 0.000 0.910 26 D CB 1.523 42.325 40.800 0.002 0.000 1.199 26 D HN 0.450 nan 8.370 nan 0.000 0.426 27 E N 0.836 121.037 120.200 0.001 0.000 2.515 27 E HA -0.031 4.318 4.350 -0.001 0.000 0.201 27 E C 0.705 177.307 176.600 0.002 0.000 1.071 27 E CA 0.612 57.013 56.400 0.001 0.000 0.880 27 E CB -0.135 29.565 29.700 0.001 0.000 0.828 27 E HN 0.452 nan 8.360 nan 0.000 0.540 28 I N -0.904 119.668 120.570 0.004 0.000 3.616 28 I HA 0.052 4.221 4.170 -0.001 0.000 0.296 28 I C 1.341 177.463 176.117 0.007 0.000 1.226 28 I CA 0.182 61.486 61.300 0.006 0.000 1.394 28 I CB -0.044 37.961 38.000 0.008 0.000 1.171 28 I HN -0.149 nan 8.210 nan 0.000 0.442 29 D N 1.788 122.191 120.400 0.005 0.000 2.182 29 D HA -0.164 4.475 4.640 -0.001 0.000 0.201 29 D C 2.015 178.317 176.300 0.003 0.000 0.986 29 D CA 1.127 55.130 54.000 0.005 0.000 0.847 29 D CB -0.201 40.600 40.800 0.002 0.000 0.942 29 D HN 0.278 nan 8.370 nan 0.000 0.467 30 K N 0.247 120.647 120.400 0.001 0.000 2.152 30 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 30 K C 1.990 178.591 176.600 0.002 0.000 1.048 30 K CA 0.864 57.151 56.287 -0.001 0.000 0.933 30 K CB 0.037 32.536 32.500 -0.002 0.000 0.721 30 K HN 0.034 nan 8.250 nan 0.000 0.447 31 K N 0.748 121.151 120.400 0.006 0.000 2.155 31 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 31 K C 1.875 178.483 176.600 0.014 0.000 1.052 31 K CA 0.757 57.050 56.287 0.009 0.000 0.948 31 K CB 0.130 32.636 32.500 0.010 0.000 0.728 31 K HN 0.065 nan 8.250 nan 0.000 0.448 32 I N 0.496 121.076 120.570 0.016 0.000 2.233 32 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 32 I C 2.096 178.228 176.117 0.024 0.000 1.093 32 I CA 0.935 62.250 61.300 0.026 0.000 1.380 32 I CB -0.255 37.764 38.000 0.030 0.000 1.067 32 I HN 0.070 nan 8.210 nan 0.000 0.413 33 I N 1.250 121.825 120.570 0.008 0.000 2.151 33 I HA -0.372 3.797 4.170 -0.001 0.000 0.243 33 I C 2.731 178.843 176.117 -0.009 0.000 1.080 33 I CA 1.754 63.047 61.300 -0.011 0.000 1.339 33 I CB -0.428 37.560 38.000 -0.020 0.000 1.039 33 I HN 0.248 nan 8.210 nan 0.000 0.409 34 K N 1.457 121.856 120.400 -0.002 0.000 2.063 34 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 34 K C 2.097 178.702 176.600 0.009 0.000 1.048 34 K CA 1.659 57.947 56.287 0.000 0.000 0.928 34 K CB -0.140 32.362 32.500 0.002 0.000 0.713 34 K HN 0.271 nan 8.250 nan 0.000 0.442 35 I N 1.188 121.769 120.570 0.018 0.000 2.163 35 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 35 I C 2.263 178.405 176.117 0.041 0.000 1.081 35 I CA 1.043 62.360 61.300 0.029 0.000 1.353 35 I CB -0.200 37.821 38.000 0.035 0.000 1.054 35 I HN 0.184 nan 8.210 nan 0.000 0.407 36 L N 0.033 121.286 121.223 0.050 0.000 2.191 36 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 36 L C 2.557 179.441 176.870 0.023 0.000 1.103 36 L CA 1.306 56.191 54.840 0.074 0.000 0.769 36 L CB -0.581 41.535 42.059 0.094 0.000 0.908 36 L HN 0.405 nan 8.230 nan 0.000 0.438 37 Q N -0.487 119.308 119.800 -0.008 0.000 2.123 37 Q HA -0.175 4.164 4.340 -0.001 0.000 0.199 37 Q C 1.969 177.970 176.000 0.001 0.000 0.966 37 Q CA 1.150 56.940 55.803 -0.023 0.000 0.845 37 Q CB -0.008 28.712 28.738 -0.029 0.000 0.907 37 Q HN 0.566 nan 8.270 nan 0.000 0.439 38 N N 0.256 118.964 118.700 0.014 0.000 2.051 38 N HA -0.119 4.621 4.740 -0.001 0.000 0.192 38 N C 0.109 175.639 175.510 0.032 0.000 1.049 38 N CA 0.810 53.872 53.050 0.020 0.000 0.845 38 N CB 0.326 38.825 38.487 0.019 0.000 1.031 38 N HN 0.026 nan 8.380 nan 0.000 0.425 39 D N -1.225 119.202 120.400 0.045 0.000 2.408 39 D HA 0.236 4.875 4.640 -0.001 0.000 0.243 39 D C 0.357 176.717 176.300 0.101 0.000 1.075 39 D CA -0.372 53.664 54.000 0.060 0.000 0.832 39 D CB 1.737 42.567 40.800 0.050 0.000 1.162 39 D HN 0.355 nan 8.370 nan 0.000 0.515 40 G N 3.201 112.078 108.800 0.129 0.000 2.430 40 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.216 40 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.216 40 G C 1.001 176.030 174.900 0.215 0.000 1.146 40 G CA 0.182 45.433 45.100 0.252 0.000 0.793 40 G HN 0.385 nan 8.290 nan 0.000 0.537 41 K N 1.127 121.590 120.400 0.106 0.000 3.129 41 K HA 0.547 4.866 4.320 -0.001 0.000 0.224 41 K C -0.301 176.320 176.600 0.034 0.000 1.249 41 K CA -0.409 55.903 56.287 0.041 0.000 1.177 41 K CB 0.264 32.779 32.500 0.025 0.000 1.393 41 K HN 0.195 nan 8.250 nan 0.000 0.459 42 A N 2.379 125.231 122.820 0.052 0.000 2.290 42 A HA 0.495 4.815 4.320 -0.001 0.000 0.310 42 A C -2.335 175.269 177.584 0.032 0.000 1.202 42 A CA -1.381 50.681 52.037 0.042 0.000 0.837 42 A CB 0.349 19.380 19.000 0.053 0.000 1.139 42 A HN 0.258 nan 8.150 nan 0.000 0.509 43 P HA 0.235 nan 4.420 nan 0.000 0.276 43 P C 0.798 178.112 177.300 0.024 0.000 1.244 43 P CA -0.524 62.585 63.100 0.015 0.000 0.801 43 P CB 0.850 32.555 31.700 0.008 0.000 1.006 44 L N 0.297 121.535 121.223 0.025 0.000 2.127 44 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 44 L C 2.920 179.803 176.870 0.023 0.000 1.089 44 L CA 1.585 56.445 54.840 0.033 0.000 0.757 44 L CB -0.512 41.567 42.059 0.034 0.000 0.899 44 L HN 0.507 nan 8.230 nan 0.000 0.434 45 R N 0.282 120.790 120.500 0.013 0.000 2.070 45 R HA -0.240 4.099 4.340 -0.001 0.000 0.232 45 R C 2.306 178.614 176.300 0.014 0.000 1.138 45 R CA 1.873 57.979 56.100 0.010 0.000 0.936 45 R CB -0.131 30.172 30.300 0.004 0.000 0.839 45 R HN 0.193 nan 8.270 nan 0.000 0.429 46 E N 0.735 120.944 120.200 0.015 0.000 2.077 46 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 46 E C 1.808 178.421 176.600 0.022 0.000 0.989 46 E CA 1.743 58.154 56.400 0.017 0.000 0.800 46 E CB -0.312 29.399 29.700 0.018 0.000 0.746 46 E HN 0.496 nan 8.360 nan 0.000 0.452 47 I N 0.011 120.598 120.570 0.027 0.000 2.099 47 I HA -0.314 3.855 4.170 -0.001 0.000 0.239 47 I C 2.601 178.734 176.117 0.026 0.000 1.066 47 I CA 1.587 62.906 61.300 0.031 0.000 1.324 47 I CB -0.616 37.409 38.000 0.042 0.000 1.037 47 I HN 0.138 nan 8.210 nan 0.000 0.401 48 S N 0.320 116.035 115.700 0.024 0.000 2.370 48 S HA -0.135 4.334 4.470 -0.001 0.000 0.226 48 S C 1.645 176.255 174.600 0.016 0.000 1.033 48 S CA 1.310 59.523 58.200 0.021 0.000 1.011 48 S CB -0.066 63.146 63.200 0.019 0.000 0.852 48 S HN 0.242 nan 8.310 nan 0.000 0.457 49 K N 0.615 121.024 120.400 0.014 0.000 2.504 49 K HA 0.232 4.551 4.320 -0.001 0.000 0.199 49 K C 0.692 177.299 176.600 0.012 0.000 1.028 49 K CA 0.000 56.294 56.287 0.011 0.000 1.164 49 K CB 0.289 32.795 32.500 0.009 0.000 0.877 49 K HN 0.364 nan 8.250 nan 0.000 0.508 50 I N -0.598 119.981 120.570 0.014 0.000 4.578 50 I HA -0.062 4.107 4.170 -0.001 0.000 0.312 50 I C 1.465 177.590 176.117 0.013 0.000 1.224 50 I CA 0.623 61.931 61.300 0.013 0.000 1.318 50 I CB 0.348 38.357 38.000 0.015 0.000 1.388 50 I HN 0.014 nan 8.210 nan 0.000 0.461 51 T N -0.494 114.069 114.554 0.015 0.000 5.193 51 T HA 0.261 4.610 4.350 -0.001 0.000 0.380 51 T C 1.101 175.809 174.700 0.013 0.000 1.047 51 T CA 1.168 63.277 62.100 0.015 0.000 0.901 51 T CB 0.508 69.387 68.868 0.018 0.000 1.613 51 T HN 0.344 nan 8.240 nan 0.000 0.435 52 G N 0.001 108.809 108.800 0.013 0.000 2.529 52 G HA2 0.312 4.271 3.960 -0.001 0.000 0.193 52 G HA3 0.312 4.271 3.960 -0.001 0.000 0.193 52 G C 0.410 175.317 174.900 0.012 0.000 1.230 52 G CA 0.156 45.263 45.100 0.011 0.000 0.668 52 G HN 0.905 nan 8.290 nan 0.000 0.665 53 L N 0.559 121.790 121.223 0.014 0.000 2.483 53 L HA 0.667 5.006 4.340 -0.001 0.000 0.277 53 L C 0.737 177.618 176.870 0.017 0.000 1.248 53 L CA -0.563 54.286 54.840 0.015 0.000 0.825 53 L CB 0.135 42.203 42.059 0.016 0.000 1.096 53 L HN 0.304 nan 8.230 nan 0.000 0.512 54 A N 1.272 124.102 122.820 0.017 0.000 2.448 54 A HA 0.095 4.414 4.320 -0.001 0.000 0.239 54 A C 1.049 178.649 177.584 0.025 0.000 1.080 54 A CA 0.180 52.228 52.037 0.018 0.000 0.779 54 A CB -0.075 18.934 19.000 0.015 0.000 1.026 54 A HN 0.967 nan 8.150 nan 0.000 0.499 55 E N 1.081 121.296 120.200 0.025 0.000 2.438 55 E HA -0.001 4.348 4.350 -0.001 0.000 0.192 55 E C 0.523 177.151 176.600 0.046 0.000 1.110 55 E CA 0.818 57.240 56.400 0.036 0.000 0.893 55 E CB -0.171 29.544 29.700 0.025 0.000 0.990 55 E HN 0.462 nan 8.360 nan 0.000 0.490 56 S N 0.299 116.023 115.700 0.040 0.000 2.460 56 S HA -0.030 4.439 4.470 -0.001 0.000 0.226 56 S C 1.855 176.493 174.600 0.063 0.000 1.057 56 S CA 0.710 58.936 58.200 0.044 0.000 0.948 56 S CB 0.221 63.435 63.200 0.025 0.000 0.822 56 S HN 0.298 nan 8.310 nan 0.000 0.512 57 T N 2.886 117.469 114.554 0.048 0.000 2.937 57 T HA 0.210 4.559 4.350 -0.001 0.000 0.260 57 T C 1.768 176.497 174.700 0.049 0.000 1.051 57 T CA 0.597 62.723 62.100 0.043 0.000 1.141 57 T CB -0.320 68.565 68.868 0.029 0.000 0.879 57 T HN 0.232 nan 8.240 nan 0.000 0.459 58 I N 0.965 121.569 120.570 0.057 0.000 2.127 58 I HA -0.256 3.914 4.170 -0.001 0.000 0.241 58 I C 2.655 178.814 176.117 0.069 0.000 1.075 58 I CA 1.541 62.876 61.300 0.057 0.000 1.334 58 I CB -0.527 37.508 38.000 0.057 0.000 1.040 58 I HN 0.369 nan 8.210 nan 0.000 0.405 59 H N 0.984 120.061 119.070 0.012 0.000 2.387 59 H HA -0.204 4.352 4.556 -0.001 0.000 0.299 59 H C 1.991 177.327 175.328 0.013 0.000 1.099 59 H CA 1.579 57.632 56.048 0.008 0.000 1.315 59 H CB 0.156 29.917 29.762 -0.001 0.000 1.380 59 H HN 0.323 nan 8.280 nan 0.000 0.513 60 E N 0.435 120.648 120.200 0.020 0.000 2.358 60 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 60 E C 2.116 178.693 176.600 -0.038 0.000 1.010 60 E CA 0.140 56.528 56.400 -0.019 0.000 0.856 60 E CB 0.185 29.910 29.700 0.042 0.000 0.795 60 E HN 0.488 nan 8.360 nan 0.000 0.504 61 R N -0.227 120.259 120.500 -0.022 0.000 2.112 61 R HA 0.034 4.373 4.340 -0.001 0.000 0.216 61 R C 2.318 178.609 176.300 -0.015 0.000 1.080 61 R CA 0.152 56.246 56.100 -0.010 0.000 0.996 61 R CB -0.269 30.036 30.300 0.009 0.000 0.902 61 R HN 0.106 nan 8.270 nan 0.000 0.449 62 I N 1.589 122.143 120.570 -0.025 0.000 2.151 62 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 62 I C 2.799 178.904 176.117 -0.021 0.000 1.080 62 I CA 1.473 62.775 61.300 0.002 0.000 1.339 62 I CB -0.394 37.605 38.000 -0.002 0.000 1.039 62 I HN 0.080 nan 8.210 nan 0.000 0.409 63 R N 1.765 122.203 120.500 -0.103 0.000 2.092 63 R HA -0.216 4.123 4.340 -0.001 0.000 0.231 63 R C 2.130 178.409 176.300 -0.035 0.000 1.119 63 R CA 1.986 58.031 56.100 -0.092 0.000 0.970 63 R CB -0.263 29.936 30.300 -0.168 0.000 0.864 63 R HN 0.499 nan 8.270 nan 0.000 0.440 64 K N 0.457 120.841 120.400 -0.028 0.000 2.025 64 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 64 K C 2.459 179.057 176.600 -0.003 0.000 1.049 64 K CA 1.460 57.740 56.287 -0.011 0.000 0.933 64 K CB -0.665 31.830 32.500 -0.008 0.000 0.714 64 K HN 0.090 nan 8.250 nan 0.000 0.438 65 L N 1.124 122.347 121.223 -0.000 0.000 1.963 65 L HA -0.202 4.137 4.340 -0.001 0.000 0.220 65 L C 2.941 179.817 176.870 0.009 0.000 1.076 65 L CA 1.629 56.471 54.840 0.003 0.000 0.772 65 L CB -0.588 41.476 42.059 0.007 0.000 0.892 65 L HN 0.227 nan 8.230 nan 0.000 0.435 66 R N -0.011 120.507 120.500 0.029 0.000 2.140 66 R HA -0.222 4.117 4.340 -0.001 0.000 0.250 66 R C 1.968 178.282 176.300 0.024 0.000 1.150 66 R CA 1.920 58.048 56.100 0.046 0.000 0.966 66 R CB -0.331 30.017 30.300 0.080 0.000 0.869 66 R HN 0.541 nan 8.270 nan 0.000 0.445 67 E N -0.578 119.629 120.200 0.012 0.000 2.478 67 E HA -0.032 4.317 4.350 -0.001 0.000 0.194 67 E C 1.477 178.079 176.600 0.004 0.000 1.045 67 E CA 0.674 57.079 56.400 0.008 0.000 0.868 67 E CB 0.417 30.119 29.700 0.004 0.000 0.885 67 E HN 0.332 nan 8.360 nan 0.000 0.505 68 S N -1.343 114.358 115.700 0.002 0.000 2.517 68 S HA 0.236 4.706 4.470 -0.001 0.000 0.214 68 S C 1.609 176.207 174.600 -0.003 0.000 0.991 68 S CA 0.369 58.568 58.200 -0.001 0.000 0.906 68 S CB 0.832 64.031 63.200 -0.003 0.000 0.789 68 S HN 0.295 nan 8.310 nan 0.000 0.513 69 G N 0.680 109.478 108.800 -0.003 0.000 2.259 69 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 69 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 69 G C 0.043 174.933 174.900 -0.018 0.000 1.001 69 G CA -0.190 44.905 45.100 -0.008 0.000 0.627 69 G HN 0.719 nan 8.290 nan 0.000 0.501 70 V N 2.377 122.279 119.914 -0.019 0.000 2.655 70 V HA 0.447 4.567 4.120 -0.001 0.000 0.300 70 V C 1.122 177.187 176.094 -0.050 0.000 1.044 70 V CA 0.657 62.938 62.300 -0.032 0.000 1.095 70 V CB 0.564 32.373 31.823 -0.024 0.000 0.952 70 V HN 0.984 nan 8.190 nan 0.000 0.485 71 I N 2.860 123.377 120.570 -0.088 0.000 8.192 71 I HA -0.204 3.965 4.170 -0.001 0.000 0.126 71 I C 0.872 176.925 176.117 -0.106 0.000 1.847 71 I CA 0.532 61.736 61.300 -0.159 0.000 2.049 71 I CB -0.849 37.028 38.000 -0.205 0.000 3.776 71 I HN 0.685 nan 8.210 nan 0.000 0.173 72 K N 4.248 124.586 120.400 -0.102 0.000 2.155 72 K HA 0.065 4.384 4.320 -0.001 0.000 0.203 72 K C 0.644 177.220 176.600 -0.039 0.000 1.052 72 K CA 1.755 58.010 56.287 -0.054 0.000 0.948 72 K CB 0.108 32.582 32.500 -0.043 0.000 0.728 72 K HN 0.785 nan 8.250 nan 0.000 0.448 73 K N -1.970 118.376 120.400 -0.091 0.000 2.809 73 K HA 0.188 4.508 4.320 -0.001 0.000 0.293 73 K C -1.558 174.959 176.600 -0.139 0.000 1.061 73 K CA -0.845 55.436 56.287 -0.010 0.000 0.837 73 K CB 0.343 32.863 32.500 0.033 0.000 1.524 73 K HN -0.227 nan 8.250 nan 0.000 0.370 74 F N 0.355 120.306 119.950 0.002 0.000 2.458 74 F HA 0.692 5.218 4.527 -0.001 0.000 0.330 74 F C 0.340 176.143 175.800 0.005 0.000 1.082 74 F CA -0.298 57.705 58.000 0.004 0.000 0.995 74 F CB 2.481 41.484 39.000 0.005 0.000 1.170 74 F HN 0.636 nan 8.300 nan 0.000 0.478 75 T N 1.048 115.699 114.554 0.163 0.000 2.889 75 T HA 0.727 5.076 4.350 -0.001 0.000 0.315 75 T C -1.539 173.211 174.700 0.082 0.000 1.291 75 T CA -0.616 61.541 62.100 0.096 0.000 1.028 75 T CB 1.157 70.053 68.868 0.048 0.000 1.235 75 T HN 0.800 nan 8.240 nan 0.000 0.491 76 A N 3.162 126.019 122.820 0.062 0.000 2.301 76 A HA 0.714 5.033 4.320 -0.001 0.000 0.298 76 A C -0.511 177.095 177.584 0.036 0.000 1.185 76 A CA -0.400 51.667 52.037 0.049 0.000 0.830 76 A CB -0.117 18.908 19.000 0.041 0.000 1.112 76 A HN 0.661 nan 8.150 nan 0.000 0.508 77 I N 3.001 123.590 120.570 0.032 0.000 2.325 77 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 77 I C -0.059 176.072 176.117 0.024 0.000 1.019 77 I CA 0.252 61.567 61.300 0.025 0.000 1.302 77 I CB 1.017 39.030 38.000 0.021 0.000 1.401 77 I HN 0.470 nan 8.210 nan 0.000 0.485 78 I N 5.328 125.912 120.570 0.024 0.000 2.321 78 I HA 0.162 4.331 4.170 -0.001 0.000 0.291 78 I C 0.029 176.162 176.117 0.026 0.000 0.998 78 I CA -0.796 60.520 61.300 0.026 0.000 1.227 78 I CB 1.256 39.275 38.000 0.033 0.000 1.368 78 I HN 0.550 nan 8.210 nan 0.000 0.466 79 D N 9.618 130.032 120.400 0.023 0.000 2.434 79 D HA 0.029 4.668 4.640 -0.001 0.000 0.252 79 D C -1.239 175.080 176.300 0.032 0.000 1.185 79 D CA -1.077 52.936 54.000 0.022 0.000 0.886 79 D CB 1.038 41.847 40.800 0.016 0.000 1.148 79 D HN 0.265 nan 8.370 nan 0.000 0.483 80 P HA -0.229 nan 4.420 nan 0.000 0.217 80 P C 1.007 178.346 177.300 0.065 0.000 1.151 80 P CA 1.001 64.145 63.100 0.074 0.000 0.849 80 P CB 0.240 31.979 31.700 0.066 0.000 0.787 81 E N 0.110 120.330 120.200 0.034 0.000 2.097 81 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 81 E C 2.081 178.679 176.600 -0.004 0.000 1.000 81 E CA 1.541 57.949 56.400 0.013 0.000 0.804 81 E CB -0.762 28.942 29.700 0.007 0.000 0.740 81 E HN 0.236 nan 8.360 nan 0.000 0.454 82 A N 0.159 122.981 122.820 0.002 0.000 2.225 82 A HA -0.073 4.247 4.320 -0.001 0.000 0.215 82 A C 2.042 179.614 177.584 -0.020 0.000 1.164 82 A CA 0.759 52.792 52.037 -0.006 0.000 0.710 82 A CB -0.233 18.769 19.000 0.004 0.000 0.780 82 A HN 0.171 nan 8.150 nan 0.000 0.473 83 L N -2.373 118.833 121.223 -0.027 0.000 2.731 83 L HA 0.294 4.633 4.340 -0.001 0.000 0.240 83 L C 1.499 178.245 176.870 -0.208 0.000 1.120 83 L CA 0.556 55.347 54.840 -0.082 0.000 0.913 83 L CB 0.429 42.479 42.059 -0.015 0.000 1.213 83 L HN 0.494 nan 8.230 nan 0.000 0.515 84 G N -0.359 108.355 108.800 -0.144 0.000 2.136 84 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.242 84 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.242 84 G C -0.002 174.770 174.900 -0.213 0.000 0.989 84 G CA -0.294 44.703 45.100 -0.171 0.000 0.682 84 G HN 0.364 nan 8.290 nan 0.000 0.522 85 Y N 1.919 122.214 120.300 -0.008 0.000 2.724 85 Y HA 0.359 4.908 4.550 -0.002 0.000 0.332 85 Y C 1.809 177.696 175.900 -0.020 0.000 1.276 85 Y CA 0.047 58.139 58.100 -0.015 0.000 1.597 85 Y CB 0.592 39.037 38.460 -0.026 0.000 1.584 85 Y HN 0.354 nan 8.280 nan 0.000 0.478 86 S N 0.700 116.471 115.700 0.118 0.000 2.575 86 S HA 0.127 4.596 4.470 -0.001 0.000 0.215 86 S C 0.136 174.768 174.600 0.052 0.000 0.966 86 S CA -0.463 57.774 58.200 0.062 0.000 0.911 86 S CB -0.022 63.195 63.200 0.028 0.000 0.780 86 S HN 0.556 nan 8.310 nan 0.000 0.514 87 M N 2.105 121.748 119.600 0.072 0.000 2.311 87 M HA 0.718 5.197 4.480 -0.001 0.000 0.325 87 M C -1.510 174.785 176.300 -0.009 0.000 1.061 87 M CA -1.075 54.245 55.300 0.034 0.000 0.957 87 M CB 1.826 34.453 32.600 0.045 0.000 1.646 87 M HN 0.214 nan 8.290 nan 0.000 0.434 88 L N 5.217 126.416 121.223 -0.041 0.000 2.381 88 L HA 1.025 5.365 4.340 -0.001 0.000 0.274 88 L C -1.647 175.149 176.870 -0.123 0.000 0.988 88 L CA -0.036 54.736 54.840 -0.114 0.000 0.824 88 L CB 1.629 43.616 42.059 -0.120 0.000 1.263 88 L HN 0.899 nan 8.230 nan 0.000 0.410 89 A N 3.818 126.521 122.820 -0.196 0.000 2.479 89 A HA 0.838 5.157 4.320 -0.001 0.000 0.296 89 A C -1.653 175.755 177.584 -0.292 0.000 1.121 89 A CA -0.460 51.498 52.037 -0.132 0.000 0.743 89 A CB 1.012 19.986 19.000 -0.043 0.000 1.323 89 A HN 0.556 nan 8.150 nan 0.000 0.415 90 F N 0.426 120.365 119.950 -0.018 0.000 2.458 90 F HA 0.595 5.121 4.527 -0.002 0.000 0.336 90 F C -0.001 175.785 175.800 -0.024 0.000 1.114 90 F CA -0.239 57.748 58.000 -0.022 0.000 0.987 90 F CB 1.848 40.832 39.000 -0.026 0.000 1.130 90 F HN 0.295 nan 8.300 nan 0.000 0.458 91 I N 5.058 125.717 120.570 0.148 0.000 2.355 91 I HA 0.310 4.479 4.170 -0.001 0.000 0.288 91 I C -0.791 175.364 176.117 0.063 0.000 0.999 91 I CA -0.578 60.773 61.300 0.085 0.000 1.163 91 I CB 1.304 39.339 38.000 0.058 0.000 1.316 91 I HN 0.369 nan 8.210 nan 0.000 0.454 92 L N 6.921 128.115 121.223 -0.049 0.000 2.331 92 L HA 0.425 4.765 4.340 -0.001 0.000 0.278 92 L C -0.334 176.559 176.870 0.038 0.000 1.106 92 L CA -0.521 54.222 54.840 -0.161 0.000 0.824 92 L CB 1.220 42.839 42.059 -0.732 0.000 1.142 92 L HN 0.334 nan 8.230 nan 0.000 0.443 93 V N 3.686 123.738 119.914 0.231 0.000 2.495 93 V HA 0.369 4.489 4.120 -0.001 0.000 0.298 93 V C -0.024 176.314 176.094 0.408 0.000 1.031 93 V CA -1.015 61.468 62.300 0.304 0.000 0.871 93 V CB 1.761 33.700 31.823 0.193 0.000 0.988 93 V HN 0.626 nan 8.190 nan 0.000 0.432 94 K N 2.900 123.495 120.400 0.325 0.000 2.143 94 K HA 0.783 5.102 4.320 -0.001 0.000 0.272 94 K C -1.242 175.408 176.600 0.083 0.000 1.001 94 K CA -0.586 55.772 56.287 0.118 0.000 0.915 94 K CB 2.151 34.614 32.500 -0.061 0.000 1.047 94 K HN 0.427 nan 8.250 nan 0.000 0.458 95 V N 3.000 122.943 119.914 0.049 0.000 2.623 95 V HA 0.158 4.278 4.120 -0.001 0.000 0.304 95 V C -0.527 175.437 176.094 -0.217 0.000 1.054 95 V CA -1.120 61.141 62.300 -0.065 0.000 0.882 95 V CB 1.937 33.735 31.823 -0.042 0.000 1.002 95 V HN 0.664 nan 8.190 nan 0.000 0.424 96 K N 2.733 123.003 120.400 -0.217 0.000 2.440 96 K HA 0.448 4.767 4.320 -0.001 0.000 0.270 96 K C 0.565 176.924 176.600 -0.403 0.000 0.980 96 K CA 0.525 56.679 56.287 -0.223 0.000 0.953 96 K CB 0.425 32.840 32.500 -0.143 0.000 0.925 96 K HN 0.949 nan 8.250 nan 0.000 0.497 97 A N 1.721 124.398 122.820 -0.239 0.000 2.565 97 A HA 0.373 4.692 4.320 -0.001 0.000 0.237 97 A C 1.417 178.899 177.584 -0.171 0.000 1.053 97 A CA 0.880 52.812 52.037 -0.175 0.000 0.755 97 A CB -0.878 18.104 19.000 -0.031 0.000 0.980 97 A HN 0.929 nan 8.150 nan 0.000 0.506 98 G N 1.746 110.478 108.800 -0.114 0.000 2.299 98 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.237 98 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.237 98 G C 0.931 175.786 174.900 -0.075 0.000 1.027 98 G CA 0.589 45.664 45.100 -0.042 0.000 0.619 98 G HN 0.679 nan 8.290 nan 0.000 0.513 99 K N 0.433 120.704 120.400 -0.214 0.000 2.404 99 K HA 0.317 4.636 4.320 -0.001 0.000 0.194 99 K C 1.726 178.252 176.600 -0.124 0.000 1.023 99 K CA 0.367 56.558 56.287 -0.160 0.000 1.094 99 K CB -0.215 32.194 32.500 -0.153 0.000 0.841 99 K HN 0.611 nan 8.250 nan 0.000 0.523 100 Y N 1.045 121.358 120.300 0.022 0.000 2.070 100 Y HA -0.279 4.270 4.550 -0.001 0.000 0.280 100 Y C 2.839 178.753 175.900 0.022 0.000 1.148 100 Y CA 1.714 59.830 58.100 0.027 0.000 1.125 100 Y CB -0.908 37.568 38.460 0.027 0.000 0.975 100 Y HN 0.083 nan 8.280 nan 0.000 0.492 101 S N 0.172 115.988 115.700 0.194 0.000 2.368 101 S HA -0.322 4.147 4.470 -0.001 0.000 0.226 101 S C 1.849 176.489 174.600 0.066 0.000 1.044 101 S CA 2.122 60.385 58.200 0.104 0.000 1.062 101 S CB -0.451 62.796 63.200 0.078 0.000 0.931 101 S HN 0.583 nan 8.310 nan 0.000 0.440 102 E N -0.106 120.123 120.200 0.049 0.000 2.058 102 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 102 E C 2.215 178.836 176.600 0.034 0.000 0.997 102 E CA 1.556 57.972 56.400 0.028 0.000 0.801 102 E CB -0.301 29.407 29.700 0.014 0.000 0.746 102 E HN 0.446 nan 8.360 nan 0.000 0.450 103 V N 1.286 121.227 119.914 0.045 0.000 2.407 103 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 103 V C 2.279 178.414 176.094 0.068 0.000 1.055 103 V CA 1.738 64.074 62.300 0.059 0.000 1.049 103 V CB -0.755 31.107 31.823 0.064 0.000 0.662 103 V HN 0.333 nan 8.190 nan 0.000 0.455 104 A N 0.699 123.563 122.820 0.073 0.000 1.877 104 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 104 A C 2.526 180.125 177.584 0.024 0.000 1.186 104 A CA 2.389 54.460 52.037 0.057 0.000 0.620 104 A CB -0.692 18.344 19.000 0.060 0.000 0.822 104 A HN 0.680 nan 8.150 nan 0.000 0.443 105 S N -0.725 114.983 115.700 0.013 0.000 2.496 105 S HA -0.066 4.404 4.470 -0.001 0.000 0.224 105 S C 1.687 176.262 174.600 -0.041 0.000 0.996 105 S CA 0.892 59.083 58.200 -0.016 0.000 0.927 105 S CB -0.429 62.762 63.200 -0.015 0.000 0.774 105 S HN 0.544 nan 8.310 nan 0.000 0.524 106 N N 1.574 120.265 118.700 -0.015 0.000 2.354 106 N HA 0.113 4.852 4.740 -0.001 0.000 0.179 106 N C 1.470 176.984 175.510 0.008 0.000 1.021 106 N CA 0.837 53.872 53.050 -0.025 0.000 0.887 106 N CB -0.357 38.151 38.487 0.034 0.000 0.974 106 N HN 0.504 nan 8.380 nan 0.000 0.437 107 L N -0.009 121.258 121.223 0.074 0.000 2.249 107 L HA 0.157 4.496 4.340 -0.001 0.000 0.207 107 L C 2.471 179.388 176.870 0.079 0.000 1.090 107 L CA 0.693 55.635 54.840 0.169 0.000 0.802 107 L CB -0.352 41.776 42.059 0.114 0.000 0.947 107 L HN 0.023 nan 8.230 nan 0.000 0.453 108 A N 1.366 124.174 122.820 -0.020 0.000 1.933 108 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 108 A C 2.295 179.819 177.584 -0.100 0.000 1.175 108 A CA 1.821 53.824 52.037 -0.057 0.000 0.628 108 A CB -0.483 18.481 19.000 -0.059 0.000 0.814 108 A HN 0.506 nan 8.150 nan 0.000 0.444 109 K N -1.262 119.015 120.400 -0.204 0.000 2.442 109 K HA -0.121 4.198 4.320 -0.001 0.000 0.198 109 K C -0.488 175.953 176.600 -0.265 0.000 1.044 109 K CA 0.570 56.695 56.287 -0.270 0.000 0.948 109 K CB -0.385 31.896 32.500 -0.365 0.000 0.762 109 K HN 0.519 nan 8.250 nan 0.000 0.472 110 Y N 1.959 122.252 120.300 -0.013 0.000 2.365 110 Y HA 0.127 4.677 4.550 0.000 0.000 0.340 110 Y C -1.374 174.472 175.900 -0.090 0.000 1.016 110 Y CA -2.635 55.453 58.100 -0.019 0.000 1.196 110 Y CB 1.207 39.650 38.460 -0.028 0.000 1.167 110 Y HN 0.011 nan 8.280 nan 0.000 0.509 111 P HA -0.104 nan 4.420 nan 0.000 0.222 111 P C 0.488 177.713 177.300 -0.124 0.000 1.153 111 P CA 1.177 64.271 63.100 -0.010 0.000 0.798 111 P CB 0.479 32.196 31.700 0.029 0.000 0.796 112 E N 0.380 120.458 120.200 -0.203 0.000 2.153 112 E HA -0.058 4.291 4.350 -0.001 0.000 0.194 112 E C 0.906 177.223 176.600 -0.472 0.000 0.988 112 E CA 0.560 56.675 56.400 -0.474 0.000 0.811 112 E CB -0.731 28.566 29.700 -0.673 0.000 0.746 112 E HN 0.330 nan 8.360 nan 0.000 0.466 113 I N 1.497 121.849 120.570 -0.364 0.000 2.357 113 I HA -0.053 4.116 4.170 -0.001 0.000 0.300 113 I C 0.746 176.749 176.117 -0.189 0.000 1.159 113 I CA -0.082 61.061 61.300 -0.262 0.000 1.339 113 I CB 0.630 38.551 38.000 -0.131 0.000 1.458 113 I HN -0.045 nan 8.210 nan 0.000 0.577 114 V N 5.567 125.349 119.914 -0.219 0.000 3.354 114 V HA 0.078 4.197 4.120 -0.001 0.000 0.258 114 V C 0.650 176.643 176.094 -0.168 0.000 1.159 114 V CA 1.160 63.352 62.300 -0.180 0.000 1.125 114 V CB -0.188 31.522 31.823 -0.188 0.000 0.774 114 V HN 0.695 nan 8.190 nan 0.000 0.464 115 E N -0.878 119.206 120.200 -0.194 0.000 2.291 115 E HA 0.513 4.862 4.350 -0.001 0.000 0.276 115 E C -1.625 174.785 176.600 -0.316 0.000 0.896 115 E CA -0.299 55.933 56.400 -0.280 0.000 0.774 115 E CB 2.804 32.397 29.700 -0.177 0.000 1.227 115 E HN -0.030 nan 8.360 nan 0.000 0.413 116 V N 3.439 123.084 119.914 -0.449 0.000 2.443 116 V HA 0.412 4.531 4.120 -0.001 0.000 0.293 116 V C -1.270 174.561 176.094 -0.438 0.000 1.021 116 V CA -0.801 61.314 62.300 -0.309 0.000 0.848 116 V CB 0.331 32.069 31.823 -0.141 0.000 0.998 116 V HN 0.590 nan 8.190 nan 0.000 0.424 117 Y N 1.626 121.952 120.300 0.042 0.000 2.485 117 Y HA 0.593 5.142 4.550 -0.002 0.000 0.345 117 Y C 0.273 176.195 175.900 0.036 0.000 0.998 117 Y CA -0.760 57.359 58.100 0.032 0.000 1.059 117 Y CB 2.075 40.554 38.460 0.031 0.000 1.234 117 Y HN 0.545 nan 8.280 nan 0.000 0.461 118 E N 1.476 121.785 120.200 0.182 0.000 2.191 118 E HA 0.552 4.901 4.350 -0.001 0.000 0.278 118 E C -0.992 175.647 176.600 0.065 0.000 0.972 118 E CA -0.490 55.964 56.400 0.090 0.000 0.804 118 E CB 1.262 30.971 29.700 0.015 0.000 1.110 118 E HN 0.742 nan 8.360 nan 0.000 0.394 119 T N -0.493 114.086 114.554 0.041 0.000 2.864 119 T HA 0.405 4.755 4.350 -0.001 0.000 0.299 119 T C 0.045 174.750 174.700 0.010 0.000 1.166 119 T CA -1.041 61.075 62.100 0.026 0.000 1.007 119 T CB 1.316 70.215 68.868 0.050 0.000 1.219 119 T HN 0.420 nan 8.240 nan 0.000 0.506 120 T N -0.882 113.671 114.554 -0.002 0.000 2.828 120 T HA 0.661 5.010 4.350 -0.001 0.000 0.290 120 T C 0.986 175.700 174.700 0.022 0.000 1.019 120 T CA 0.266 62.365 62.100 -0.002 0.000 1.031 120 T CB 0.283 69.142 68.868 -0.014 0.000 1.001 120 T HN 2.189 nan 8.240 nan 0.000 0.531 121 G N 1.172 109.986 108.800 0.022 0.000 2.466 121 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.316 121 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.316 121 G C 0.032 174.953 174.900 0.035 0.000 1.270 121 G CA 0.276 45.398 45.100 0.036 0.000 0.982 121 G HN 0.879 nan 8.290 nan 0.000 0.506 122 D N -1.327 119.088 120.400 0.026 0.000 2.162 122 D HA 0.103 4.742 4.640 -0.001 0.000 0.203 122 D C 0.991 177.206 176.300 -0.141 0.000 0.967 122 D CA 0.937 54.900 54.000 -0.061 0.000 0.840 122 D CB -0.025 40.714 40.800 -0.102 0.000 0.972 122 D HN 0.423 nan 8.370 nan 0.000 0.482 123 Y N 0.451 120.773 120.300 0.038 0.000 2.314 123 Y HA 0.181 4.730 4.550 -0.002 0.000 0.334 123 Y C 1.248 177.187 175.900 0.065 0.000 1.266 123 Y CA 0.304 58.436 58.100 0.053 0.000 1.391 123 Y CB 0.897 39.377 38.460 0.034 0.000 1.306 123 Y HN -0.045 nan 8.280 nan 0.000 0.558 124 D N 0.768 121.325 120.400 0.263 0.000 2.502 124 D HA 0.173 4.813 4.640 -0.001 0.000 0.232 124 D C -0.326 176.087 176.300 0.189 0.000 1.137 124 D CA 0.631 54.754 54.000 0.206 0.000 0.827 124 D CB 0.754 41.739 40.800 0.308 0.000 1.141 124 D HN 0.462 nan 8.370 nan 0.000 0.517 125 M N 0.939 120.666 119.600 0.213 0.000 2.433 125 M HA 0.315 4.794 4.480 -0.001 0.000 0.290 125 M C -1.391 175.008 176.300 0.165 0.000 1.173 125 M CA -0.696 54.711 55.300 0.179 0.000 0.905 125 M CB 3.834 36.538 32.600 0.172 0.000 1.692 125 M HN -0.405 nan 8.290 nan 0.000 0.462 126 V N 3.207 123.229 119.914 0.179 0.000 2.417 126 V HA 0.538 4.658 4.120 -0.001 0.000 0.291 126 V C -0.725 175.495 176.094 0.209 0.000 1.024 126 V CA -0.684 61.735 62.300 0.199 0.000 0.861 126 V CB 1.890 33.853 31.823 0.233 0.000 0.985 126 V HN 0.612 nan 8.190 nan 0.000 0.436 127 V N 5.043 125.056 119.914 0.164 0.000 2.409 127 V HA 0.450 4.569 4.120 -0.001 0.000 0.291 127 V C -0.085 176.017 176.094 0.013 0.000 1.020 127 V CA -0.961 61.378 62.300 0.064 0.000 0.848 127 V CB 1.877 33.715 31.823 0.026 0.000 0.990 127 V HN 0.872 nan 8.190 nan 0.000 0.430 128 K N 5.677 126.020 120.400 -0.096 0.000 2.248 128 K HA 0.652 4.971 4.320 -0.001 0.000 0.281 128 K C -1.103 175.301 176.600 -0.328 0.000 1.054 128 K CA -0.035 56.038 56.287 -0.357 0.000 0.903 128 K CB 1.084 33.384 32.500 -0.332 0.000 1.077 128 K HN 0.694 nan 8.250 nan 0.000 0.474 129 I N 3.916 124.266 120.570 -0.367 0.000 2.582 129 I HA 0.460 4.629 4.170 -0.001 0.000 0.292 129 I C -1.185 174.726 176.117 -0.343 0.000 1.066 129 I CA -0.904 60.186 61.300 -0.351 0.000 1.053 129 I CB 1.364 39.166 38.000 -0.329 0.000 1.241 129 I HN 0.677 nan 8.210 nan 0.000 0.421 130 R N 5.230 125.486 120.500 -0.407 0.000 2.393 130 R HA 0.533 4.872 4.340 -0.001 0.000 0.315 130 R C -0.748 175.282 176.300 -0.449 0.000 0.952 130 R CA -0.623 55.242 56.100 -0.391 0.000 0.842 130 R CB 1.908 31.929 30.300 -0.464 0.000 1.163 130 R HN 0.707 nan 8.270 nan 0.000 0.450 131 T N -1.609 112.875 114.554 -0.115 0.000 2.888 131 T HA 0.331 4.681 4.350 -0.001 0.000 0.288 131 T C 0.785 175.710 174.700 0.376 0.000 1.063 131 T CA -1.074 61.109 62.100 0.139 0.000 1.010 131 T CB 2.078 71.025 68.868 0.132 0.000 1.214 131 T HN 0.387 nan 8.240 nan 0.000 0.533 132 K N 0.897 121.511 120.400 0.355 0.000 2.103 132 K HA 0.097 4.416 4.320 -0.001 0.000 0.204 132 K C 0.382 177.043 176.600 0.102 0.000 1.052 132 K CA 1.410 57.799 56.287 0.171 0.000 0.945 132 K CB -0.197 32.343 32.500 0.068 0.000 0.722 132 K HN 0.788 nan 8.250 nan 0.000 0.443 133 N N -2.710 116.049 118.700 0.098 0.000 3.395 133 N HA -0.033 4.706 4.740 -0.001 0.000 0.293 133 N C 0.232 175.777 175.510 0.058 0.000 1.489 133 N CA -0.159 52.926 53.050 0.059 0.000 0.871 133 N CB 0.297 38.807 38.487 0.038 0.000 1.649 133 N HN -0.172 nan 8.380 nan 0.000 0.501 134 S N -0.939 114.784 115.700 0.039 0.000 2.402 134 S HA -0.215 4.254 4.470 -0.001 0.000 0.229 134 S C 1.275 175.895 174.600 0.033 0.000 1.021 134 S CA 1.413 59.634 58.200 0.034 0.000 0.974 134 S CB -0.799 62.415 63.200 0.023 0.000 0.800 134 S HN 0.793 nan 8.310 nan 0.000 0.484 135 E N 1.852 122.067 120.200 0.026 0.000 2.150 135 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 135 E C 2.050 178.655 176.600 0.010 0.000 0.985 135 E CA 1.201 57.608 56.400 0.011 0.000 0.814 135 E CB -0.355 29.345 29.700 0.001 0.000 0.752 135 E HN 0.749 nan 8.360 nan 0.000 0.466 136 E N 0.519 120.746 120.200 0.045 0.000 2.107 136 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 136 E C 2.154 178.836 176.600 0.136 0.000 0.982 136 E CA 0.695 57.136 56.400 0.068 0.000 0.809 136 E CB -0.040 29.765 29.700 0.176 0.000 0.756 136 E HN 0.316 nan 8.360 nan 0.000 0.459 137 L N 2.112 123.422 121.223 0.144 0.000 2.012 137 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 137 L C 2.042 178.973 176.870 0.102 0.000 1.073 137 L CA 2.611 57.541 54.840 0.151 0.000 0.748 137 L CB -1.071 41.035 42.059 0.079 0.000 0.891 137 L HN 0.264 nan 8.230 nan 0.000 0.431 138 N N -0.591 118.135 118.700 0.044 0.000 2.104 138 N HA -0.261 4.479 4.740 -0.001 0.000 0.190 138 N C 1.562 177.057 175.510 -0.025 0.000 1.024 138 N CA 2.232 55.289 53.050 0.011 0.000 0.853 138 N CB -0.547 37.940 38.487 -0.000 0.000 1.008 138 N HN 0.613 nan 8.380 nan 0.000 0.424 139 N N -1.290 117.362 118.700 -0.081 0.000 2.104 139 N HA -0.133 4.606 4.740 -0.001 0.000 0.190 139 N C 1.250 176.594 175.510 -0.277 0.000 1.024 139 N CA 1.375 54.301 53.050 -0.206 0.000 0.853 139 N CB -0.280 38.014 38.487 -0.323 0.000 1.008 139 N HN 0.229 nan 8.380 nan 0.000 0.424 140 F N 1.211 121.093 119.950 -0.114 0.000 2.146 140 F HA -0.035 4.491 4.527 -0.001 0.000 0.298 140 F C 2.165 177.896 175.800 -0.114 0.000 1.096 140 F CA 0.607 58.501 58.000 -0.177 0.000 1.275 140 F CB -0.274 38.602 39.000 -0.205 0.000 1.008 140 F HN -0.023 nan 8.300 nan 0.000 0.480 141 L N -0.176 121.107 121.223 0.099 0.000 2.042 141 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 141 L C 1.964 178.851 176.870 0.028 0.000 1.076 141 L CA 1.352 56.227 54.840 0.058 0.000 0.749 141 L CB -0.608 41.480 42.059 0.047 0.000 0.893 141 L HN 0.068 nan 8.230 nan 0.000 0.432 142 D N -0.274 120.122 120.400 -0.006 0.000 2.144 142 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 142 D C 2.320 178.612 176.300 -0.014 0.000 0.984 142 D CA 1.062 55.051 54.000 -0.018 0.000 0.834 142 D CB -0.065 40.709 40.800 -0.042 0.000 0.955 142 D HN 0.238 nan 8.370 nan 0.000 0.465 143 L N 0.251 121.454 121.223 -0.033 0.000 2.023 143 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 143 L C 2.238 179.142 176.870 0.056 0.000 1.073 143 L CA 0.433 55.270 54.840 -0.005 0.000 0.745 143 L CB -0.367 41.654 42.059 -0.064 0.000 0.900 143 L HN 0.036 nan 8.230 nan 0.000 0.435 144 I N 0.699 121.310 120.570 0.069 0.000 2.181 144 I HA -0.270 3.900 4.170 -0.001 0.000 0.247 144 I C 2.402 178.563 176.117 0.075 0.000 1.081 144 I CA 2.047 63.403 61.300 0.092 0.000 1.340 144 I CB -2.054 35.999 38.000 0.088 0.000 1.036 144 I HN 0.310 nan 8.210 nan 0.000 0.417 145 G N -0.593 108.241 108.800 0.056 0.000 2.920 145 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.208 145 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.208 145 G C 1.446 176.368 174.900 0.037 0.000 1.159 145 G CA 0.548 45.677 45.100 0.047 0.000 0.784 145 G HN 0.468 nan 8.290 nan 0.000 0.535 146 S N -0.038 115.685 115.700 0.039 0.000 2.512 146 S HA 0.250 4.719 4.470 -0.001 0.000 0.216 146 S C 0.802 175.426 174.600 0.040 0.000 1.006 146 S CA -0.551 57.669 58.200 0.033 0.000 0.915 146 S CB 0.389 63.606 63.200 0.028 0.000 0.824 146 S HN 0.294 nan 8.310 nan 0.000 0.497 147 I N 4.784 125.388 120.570 0.055 0.000 2.752 147 I HA 0.037 4.207 4.170 -0.001 0.000 0.286 147 I C -2.265 173.871 176.117 0.032 0.000 1.180 147 I CA -1.380 59.953 61.300 0.055 0.000 1.404 147 I CB -0.070 37.974 38.000 0.073 0.000 1.389 147 I HN -0.039 nan 8.210 nan 0.000 0.549 148 P HA 0.019 nan 4.420 nan 0.000 0.259 148 P C 0.814 178.110 177.300 -0.006 0.000 1.211 148 P CA 0.687 63.791 63.100 0.006 0.000 0.810 148 P CB 0.642 32.345 31.700 0.004 0.000 0.815 149 G N 2.128 110.920 108.800 -0.014 0.000 2.797 149 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.195 149 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.195 149 G C -0.067 174.813 174.900 -0.033 0.000 1.026 149 G CA -0.360 44.716 45.100 -0.041 0.000 0.759 149 G HN 0.457 nan 8.290 nan 0.000 0.475 150 V N 2.628 122.543 119.914 0.002 0.000 2.763 150 V HA 0.376 4.495 4.120 -0.001 0.000 0.306 150 V C 1.107 177.211 176.094 0.018 0.000 1.059 150 V CA 1.556 63.871 62.300 0.026 0.000 1.138 150 V CB 1.258 33.114 31.823 0.054 0.000 0.940 150 V HN 0.707 nan 8.190 nan 0.000 0.489 151 E N 2.863 123.077 120.200 0.024 0.000 3.105 151 E HA 0.542 4.891 4.350 -0.001 0.000 0.198 151 E C 0.171 176.793 176.600 0.037 0.000 0.976 151 E CA 0.039 56.448 56.400 0.015 0.000 1.219 151 E CB 0.908 30.600 29.700 -0.013 0.000 1.081 151 E HN 0.950 nan 8.360 nan 0.000 0.464 152 G N 0.704 109.552 108.800 0.079 0.000 2.312 152 G HA2 0.234 4.193 3.960 -0.001 0.000 0.347 152 G HA3 0.234 4.193 3.960 -0.001 0.000 0.347 152 G C -0.627 174.404 174.900 0.218 0.000 1.564 152 G CA -0.322 44.853 45.100 0.125 0.000 0.981 152 G HN 0.378 nan 8.290 nan 0.000 0.678 153 T N -1.648 113.037 114.554 0.219 0.000 2.901 153 T HA 0.800 5.149 4.350 -0.001 0.000 0.293 153 T C -0.788 174.045 174.700 0.222 0.000 1.084 153 T CA -0.653 61.587 62.100 0.234 0.000 1.008 153 T CB 2.267 71.217 68.868 0.136 0.000 1.170 153 T HN 1.386 nan 8.240 nan 0.000 0.509 154 H N 0.176 119.229 119.070 -0.028 0.000 3.078 154 H HA 0.484 5.041 4.556 0.001 0.000 0.319 154 H C -1.047 174.221 175.328 -0.098 0.000 0.995 154 H CA -0.589 55.393 56.048 -0.109 0.000 1.417 154 H CB 1.077 30.640 29.762 -0.332 0.000 1.598 154 H HN 0.758 nan 8.280 nan 0.000 0.515 155 T N 6.249 120.905 114.554 0.169 0.000 2.767 155 T HA 0.292 4.642 4.350 -0.001 0.000 0.288 155 T C 0.102 174.911 174.700 0.181 0.000 0.963 155 T CA -0.508 61.678 62.100 0.144 0.000 1.019 155 T CB 0.848 69.761 68.868 0.074 0.000 0.923 155 T HN 0.513 nan 8.240 nan 0.000 0.468 156 M N 4.136 123.838 119.600 0.170 0.000 2.114 156 M HA 0.417 4.896 4.480 -0.001 0.000 0.332 156 M C -0.702 175.686 176.300 0.146 0.000 1.014 156 M CA -0.868 54.523 55.300 0.152 0.000 0.956 156 M CB 1.273 33.947 32.600 0.124 0.000 1.551 156 M HN 0.288 nan 8.290 nan 0.000 0.427 157 I N 3.932 124.563 120.570 0.101 0.000 2.371 157 I HA 0.194 4.363 4.170 -0.001 0.000 0.290 157 I C 0.170 176.339 176.117 0.087 0.000 1.028 157 I CA -0.415 60.931 61.300 0.077 0.000 1.345 157 I CB 1.195 39.225 38.000 0.049 0.000 1.407 157 I HN 0.342 nan 8.210 nan 0.000 0.501 158 V N 8.026 127.989 119.914 0.082 0.000 2.637 158 V HA 0.068 4.187 4.120 -0.001 0.000 0.296 158 V C 1.194 177.315 176.094 0.045 0.000 1.046 158 V CA 0.079 62.431 62.300 0.087 0.000 1.066 158 V CB 1.372 33.241 31.823 0.077 0.000 0.968 158 V HN 0.617 nan 8.190 nan 0.000 0.483 159 L N 3.197 124.444 121.223 0.040 0.000 2.445 159 L HA 0.340 4.679 4.340 -0.001 0.000 0.207 159 L C 0.824 177.681 176.870 -0.021 0.000 1.053 159 L CA 0.599 55.448 54.840 0.015 0.000 0.841 159 L CB 0.095 42.169 42.059 0.025 0.000 1.074 159 L HN 0.490 nan 8.230 nan 0.000 0.479 160 K N -0.334 120.035 120.400 -0.052 0.000 2.435 160 K HA 0.467 4.787 4.320 -0.001 0.000 0.251 160 K C -1.098 175.411 176.600 -0.153 0.000 0.954 160 K CA -0.505 55.684 56.287 -0.163 0.000 0.820 160 K CB 2.492 34.777 32.500 -0.359 0.000 1.292 160 K HN -0.260 nan 8.250 nan 0.000 0.436 161 T N 2.004 116.462 114.554 -0.159 0.000 2.801 161 T HA 0.214 4.563 4.350 -0.001 0.000 0.306 161 T C 0.465 175.089 174.700 -0.127 0.000 1.020 161 T CA -0.553 61.501 62.100 -0.076 0.000 0.948 161 T CB 0.290 69.143 68.868 -0.025 0.000 0.962 161 T HN 0.465 nan 8.240 nan 0.000 0.465 162 H N 2.212 121.299 119.070 0.028 0.000 2.520 162 H HA 0.288 4.843 4.556 -0.001 0.000 0.279 162 H C 0.732 176.071 175.328 0.018 0.000 0.990 162 H CA 0.590 56.650 56.048 0.020 0.000 1.288 162 H CB 0.699 30.471 29.762 0.016 0.000 1.446 162 H HN 0.411 nan 8.280 nan 0.000 0.538 163 K N 0.368 120.849 120.400 0.136 0.000 2.582 163 K HA 0.103 4.423 4.320 -0.001 0.000 0.259 163 K C -1.593 175.047 176.600 0.066 0.000 0.973 163 K CA -0.215 56.122 56.287 0.083 0.000 0.880 163 K CB 1.941 34.484 32.500 0.072 0.000 1.310 163 K HN 0.029 nan 8.250 nan 0.000 0.443 164 E N 3.439 123.668 120.200 0.048 0.000 2.923 164 E HA 0.142 4.491 4.350 -0.001 0.000 0.266 164 E C -1.696 174.923 176.600 0.032 0.000 1.157 164 E CA -0.235 56.191 56.400 0.044 0.000 0.795 164 E CB 1.628 31.352 29.700 0.039 0.000 1.454 164 E HN 0.489 nan 8.360 nan 0.000 0.386 165 T N 0.254 114.825 114.554 0.029 0.000 2.918 165 T HA 0.262 4.611 4.350 -0.001 0.000 0.286 165 T C 1.176 175.886 174.700 0.017 0.000 1.026 165 T CA -0.083 62.029 62.100 0.020 0.000 1.031 165 T CB 1.476 70.353 68.868 0.015 0.000 1.046 165 T HN 0.387 nan 8.240 nan 0.000 0.479 166 T N 0.430 114.989 114.554 0.009 0.000 3.060 166 T HA 0.288 4.638 4.350 -0.001 0.000 0.249 166 T C 0.461 175.156 174.700 -0.008 0.000 1.079 166 T CA -0.045 62.056 62.100 0.002 0.000 1.013 166 T CB -0.030 68.835 68.868 -0.005 0.000 0.975 166 T HN 0.601 nan 8.240 nan 0.000 0.518 167 E N 1.707 121.903 120.200 -0.006 0.000 2.299 167 E HA 0.261 4.610 4.350 -0.001 0.000 0.272 167 E C -0.401 176.193 176.600 -0.011 0.000 1.043 167 E CA -0.126 56.267 56.400 -0.011 0.000 0.895 167 E CB 0.702 30.399 29.700 -0.006 0.000 1.011 167 E HN 0.517 nan 8.360 nan 0.000 0.432 168 L N 5.484 126.697 121.223 -0.017 0.000 2.375 168 L HA 0.332 4.671 4.340 -0.001 0.000 0.271 168 L C -1.981 174.880 176.870 -0.015 0.000 1.107 168 L CA -2.162 52.668 54.840 -0.017 0.000 0.806 168 L CB 0.271 42.318 42.059 -0.021 0.000 1.146 168 L HN 0.299 nan 8.230 nan 0.000 0.447 169 P HA 0.287 nan 4.420 nan 0.000 0.275 169 P C -0.863 176.430 177.300 -0.012 0.000 1.228 169 P CA -0.136 62.957 63.100 -0.011 0.000 0.786 169 P CB 0.800 32.493 31.700 -0.012 0.000 0.927 170 I N 0.000 120.564 120.570 -0.010 0.000 2.984 170 I HA 0.000 4.169 4.170 -0.001 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 -0.008 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494