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_C 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 -0.001 0.000 1.165 25 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 25 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 26 D N 1.319 121.719 120.400 0.000 0.000 2.478 26 D HA 0.321 4.961 4.640 0.000 0.000 0.263 26 D C 0.649 176.951 176.300 0.003 0.000 1.153 26 D CA -0.271 53.730 54.000 0.002 0.000 1.038 26 D CB 0.976 41.778 40.800 0.002 0.000 1.120 26 D HN 0.500 nan 8.370 nan 0.000 0.564 27 E N -0.717 119.485 120.200 0.004 0.000 2.107 27 E HA -0.032 4.318 4.350 0.000 0.000 0.191 27 E C 1.862 178.466 176.600 0.007 0.000 0.982 27 E CA 0.707 57.110 56.400 0.004 0.000 0.809 27 E CB -0.104 29.598 29.700 0.004 0.000 0.756 27 E HN 0.479 nan 8.360 nan 0.000 0.459 28 I N 1.411 121.986 120.570 0.008 0.000 2.090 28 I HA -0.256 3.914 4.170 0.000 0.000 0.236 28 I C 1.764 177.889 176.117 0.014 0.000 1.064 28 I CA 1.486 62.793 61.300 0.012 0.000 1.324 28 I CB -1.353 36.654 38.000 0.012 0.000 1.044 28 I HN 0.172 nan 8.210 nan 0.000 0.399 29 D N 1.157 121.564 120.400 0.013 0.000 2.192 29 D HA -0.243 4.398 4.640 0.000 0.000 0.189 29 D C 2.220 178.527 176.300 0.011 0.000 1.007 29 D CA 1.571 55.579 54.000 0.013 0.000 0.859 29 D CB -0.218 40.587 40.800 0.008 0.000 0.936 29 D HN 0.329 nan 8.370 nan 0.000 0.447 30 K N 0.206 120.611 120.400 0.007 0.000 2.032 30 K HA -0.133 4.188 4.320 0.000 0.000 0.209 30 K C 2.145 178.750 176.600 0.009 0.000 1.048 30 K CA 1.038 57.328 56.287 0.006 0.000 0.927 30 K CB -0.028 32.474 32.500 0.003 0.000 0.712 30 K HN 0.107 nan 8.250 nan 0.000 0.441 31 K N 0.491 120.899 120.400 0.012 0.000 2.097 31 K HA -0.101 4.220 4.320 0.000 0.000 0.206 31 K C 2.064 178.677 176.600 0.022 0.000 1.049 31 K CA 0.882 57.178 56.287 0.015 0.000 0.933 31 K CB -0.085 32.423 32.500 0.015 0.000 0.717 31 K HN 0.111 nan 8.250 nan 0.000 0.442 32 I N 1.660 122.247 120.570 0.027 0.000 2.163 32 I HA -0.285 3.885 4.170 0.000 0.000 0.243 32 I C 2.521 178.664 176.117 0.042 0.000 1.085 32 I CA 1.445 62.769 61.300 0.040 0.000 1.347 32 I CB -1.065 36.963 38.000 0.045 0.000 1.044 32 I HN 0.231 nan 8.210 nan 0.000 0.408 33 I N -1.198 119.387 120.570 0.026 0.000 2.406 33 I HA -0.161 4.009 4.170 0.000 0.000 0.249 33 I C 2.540 178.666 176.117 0.015 0.000 1.122 33 I CA 1.283 62.592 61.300 0.014 0.000 1.431 33 I CB -0.483 37.513 38.000 -0.007 0.000 1.087 33 I HN 0.016 nan 8.210 nan 0.000 0.424 34 K N 1.719 122.128 120.400 0.015 0.000 2.044 34 K HA -0.194 4.126 4.320 0.000 0.000 0.210 34 K C 2.117 178.730 176.600 0.023 0.000 1.049 34 K CA 1.918 58.213 56.287 0.014 0.000 0.927 34 K CB -0.250 32.257 32.500 0.013 0.000 0.713 34 K HN 0.420 nan 8.250 nan 0.000 0.443 35 I N 1.356 121.945 120.570 0.031 0.000 2.252 35 I HA -0.219 3.951 4.170 0.000 0.000 0.245 35 I C 2.363 178.514 176.117 0.057 0.000 1.102 35 I CA 0.928 62.251 61.300 0.039 0.000 1.385 35 I CB -0.790 37.234 38.000 0.041 0.000 1.064 35 I HN 0.158 nan 8.210 nan 0.000 0.414 36 L N -0.381 120.885 121.223 0.072 0.000 2.240 36 L HA -0.143 4.197 4.340 0.000 0.000 0.211 36 L C 2.508 179.426 176.870 0.080 0.000 1.106 36 L CA 0.807 55.718 54.840 0.118 0.000 0.793 36 L CB -0.458 41.702 42.059 0.168 0.000 0.927 36 L HN 0.295 nan 8.230 nan 0.000 0.446 37 Q N -0.171 119.650 119.800 0.035 0.000 2.123 37 Q HA -0.187 4.153 4.340 0.000 0.000 0.199 37 Q C 2.036 178.053 176.000 0.029 0.000 0.966 37 Q CA 1.227 57.040 55.803 0.016 0.000 0.845 37 Q CB -0.081 28.658 28.738 0.001 0.000 0.907 37 Q HN 0.510 nan 8.270 nan 0.000 0.439 38 N N 0.538 119.258 118.700 0.032 0.000 2.188 38 N HA -0.144 4.596 4.740 0.000 0.000 0.184 38 N C -0.381 175.151 175.510 0.038 0.000 1.018 38 N CA 1.144 54.212 53.050 0.030 0.000 0.858 38 N CB 0.354 38.858 38.487 0.027 0.000 0.989 38 N HN 0.034 nan 8.380 nan 0.000 0.426 39 D N -1.521 118.911 120.400 0.053 0.000 2.362 39 D HA 0.215 4.856 4.640 0.000 0.000 0.232 39 D C 0.239 176.595 176.300 0.093 0.000 1.329 39 D CA -0.354 53.681 54.000 0.059 0.000 0.944 39 D CB 0.481 41.306 40.800 0.041 0.000 1.471 39 D HN 0.130 nan 8.370 nan 0.000 0.533 40 G N 2.417 111.298 108.800 0.136 0.000 2.740 40 G HA2 -0.150 3.810 3.960 0.000 0.000 0.208 40 G HA3 -0.150 3.810 3.960 0.000 0.000 0.208 40 G C 1.141 176.123 174.900 0.136 0.000 1.148 40 G CA 0.330 45.586 45.100 0.259 0.000 0.795 40 G HN 0.320 nan 8.290 nan 0.000 0.526 41 K N -0.002 120.430 120.400 0.054 0.000 2.413 41 K HA 0.487 4.807 4.320 0.000 0.000 0.204 41 K C 1.084 177.673 176.600 -0.018 0.000 1.041 41 K CA -0.106 56.172 56.287 -0.015 0.000 1.082 41 K CB 0.480 32.976 32.500 -0.007 0.000 0.871 41 K HN 0.131 nan 8.250 nan 0.000 0.535 42 A N 3.049 125.876 122.820 0.011 0.000 2.561 42 A HA 0.152 4.472 4.320 0.000 0.000 0.251 42 A C -2.112 175.464 177.584 -0.014 0.000 1.062 42 A CA -0.753 51.288 52.037 0.008 0.000 0.761 42 A CB -0.506 18.511 19.000 0.030 0.000 0.986 42 A HN 0.156 nan 8.150 nan 0.000 0.510 43 P HA 0.208 nan 4.420 nan 0.000 0.276 43 P C 0.967 178.251 177.300 -0.026 0.000 1.244 43 P CA -0.552 62.526 63.100 -0.036 0.000 0.801 43 P CB 0.723 32.403 31.700 -0.034 0.000 1.006 44 L N 0.598 121.798 121.223 -0.039 0.000 2.043 44 L HA -0.221 4.119 4.340 0.000 0.000 0.212 44 L C 2.883 179.747 176.870 -0.011 0.000 1.075 44 L CA 1.762 56.588 54.840 -0.023 0.000 0.752 44 L CB -0.630 41.403 42.059 -0.044 0.000 0.891 44 L HN 0.478 nan 8.230 nan 0.000 0.432 45 R N -0.004 120.486 120.500 -0.017 0.000 2.083 45 R HA -0.253 4.087 4.340 0.000 0.000 0.237 45 R C 2.300 178.599 176.300 -0.003 0.000 1.137 45 R CA 2.011 58.105 56.100 -0.010 0.000 0.951 45 R CB -0.110 30.182 30.300 -0.013 0.000 0.851 45 R HN 0.273 nan 8.270 nan 0.000 0.434 46 E N 0.402 120.600 120.200 -0.003 0.000 2.072 46 E HA -0.140 4.210 4.350 0.000 0.000 0.191 46 E C 1.726 178.331 176.600 0.008 0.000 0.985 46 E CA 1.189 57.590 56.400 0.002 0.000 0.801 46 E CB -0.093 29.608 29.700 0.002 0.000 0.750 46 E HN 0.220 nan 8.360 nan 0.000 0.452 47 I N 0.677 121.254 120.570 0.012 0.000 2.226 47 I HA -0.225 3.946 4.170 0.000 0.000 0.245 47 I C 2.440 178.568 176.117 0.018 0.000 1.100 47 I CA 1.503 62.815 61.300 0.020 0.000 1.374 47 I CB -1.405 36.612 38.000 0.029 0.000 1.057 47 I HN 0.229 nan 8.210 nan 0.000 0.413 48 S N 0.414 116.123 115.700 0.014 0.000 2.382 48 S HA -0.226 4.245 4.470 0.000 0.000 0.228 48 S C 2.035 176.641 174.600 0.011 0.000 1.027 48 S CA 1.682 59.890 58.200 0.013 0.000 0.991 48 S CB -0.011 63.194 63.200 0.010 0.000 0.823 48 S HN 0.277 nan 8.310 nan 0.000 0.469 49 K N 0.942 121.347 120.400 0.008 0.000 2.062 49 K HA 0.100 4.420 4.320 0.000 0.000 0.205 49 K C 1.857 178.462 176.600 0.008 0.000 1.051 49 K CA 1.213 57.504 56.287 0.007 0.000 0.941 49 K CB -0.542 31.961 32.500 0.005 0.000 0.719 49 K HN 0.460 nan 8.250 nan 0.000 0.440 50 I N -0.327 120.249 120.570 0.010 0.000 2.493 50 I HA -0.135 4.036 4.170 0.000 0.000 0.254 50 I C 1.698 177.822 176.117 0.012 0.000 1.160 50 I CA 1.721 63.028 61.300 0.011 0.000 1.445 50 I CB -0.231 37.777 38.000 0.013 0.000 1.086 50 I HN 0.148 nan 8.210 nan 0.000 0.433 51 T N -1.062 113.500 114.554 0.013 0.000 2.990 51 T HA 0.340 4.690 4.350 0.000 0.000 0.249 51 T C 1.318 176.025 174.700 0.013 0.000 1.039 51 T CA 0.645 62.753 62.100 0.014 0.000 1.036 51 T CB -0.035 68.844 68.868 0.019 0.000 0.994 51 T HN 0.650 nan 8.240 nan 0.000 0.489 52 G N 1.031 109.838 108.800 0.012 0.000 2.199 52 G HA2 -0.180 3.781 3.960 0.000 0.000 0.254 52 G HA3 -0.180 3.781 3.960 0.000 0.000 0.254 52 G C -0.091 174.815 174.900 0.011 0.000 0.982 52 G CA 0.226 45.333 45.100 0.010 0.000 0.632 52 G HN 0.471 nan 8.290 nan 0.000 0.529 53 L N 1.516 122.748 121.223 0.014 0.000 2.418 53 L HA 0.751 5.091 4.340 0.000 0.000 0.265 53 L C 1.185 178.065 176.870 0.017 0.000 1.143 53 L CA 0.466 55.316 54.840 0.017 0.000 0.809 53 L CB 0.999 43.071 42.059 0.021 0.000 1.124 53 L HN 0.576 nan 8.230 nan 0.000 0.456 54 A N 2.143 124.974 122.820 0.018 0.000 2.351 54 A HA 0.213 4.533 4.320 0.000 0.000 0.257 54 A C 1.108 178.708 177.584 0.027 0.000 1.087 54 A CA -0.232 51.816 52.037 0.019 0.000 0.798 54 A CB 0.007 19.017 19.000 0.017 0.000 1.033 54 A HN 0.899 nan 8.150 nan 0.000 0.488 55 E N 0.862 121.076 120.200 0.024 0.000 2.118 55 E HA -0.221 4.130 4.350 0.000 0.000 0.195 55 E C 2.204 178.840 176.600 0.059 0.000 0.992 55 E CA 1.733 58.151 56.400 0.029 0.000 0.804 55 E CB -0.139 29.566 29.700 0.009 0.000 0.741 55 E HN 0.889 nan 8.360 nan 0.000 0.458 56 S N 0.484 116.218 115.700 0.057 0.000 2.368 56 S HA -0.145 4.325 4.470 0.000 0.000 0.224 56 S C 2.157 176.802 174.600 0.075 0.000 1.029 56 S CA 1.522 59.771 58.200 0.082 0.000 0.988 56 S CB -0.647 62.587 63.200 0.056 0.000 0.838 56 S HN 0.118 nan 8.310 nan 0.000 0.462 57 T N 3.169 117.753 114.554 0.049 0.000 2.684 57 T HA 0.020 4.370 4.350 0.000 0.000 0.267 57 T C 1.785 176.512 174.700 0.046 0.000 1.036 57 T CA 1.693 63.815 62.100 0.036 0.000 1.148 57 T CB -0.616 68.268 68.868 0.026 0.000 0.863 57 T HN 0.408 nan 8.240 nan 0.000 0.436 58 I N 0.402 121.009 120.570 0.062 0.000 2.163 58 I HA -0.241 3.929 4.170 0.000 0.000 0.243 58 I C 2.593 178.779 176.117 0.114 0.000 1.085 58 I CA 1.624 62.969 61.300 0.074 0.000 1.347 58 I CB -0.527 37.515 38.000 0.070 0.000 1.044 58 I HN 0.425 nan 8.210 nan 0.000 0.408 59 H N 0.726 119.806 119.070 0.016 0.000 2.353 59 H HA -0.181 4.375 4.556 0.000 0.000 0.300 59 H C 2.118 177.459 175.328 0.022 0.000 1.090 59 H CA 1.285 57.343 56.048 0.016 0.000 1.327 59 H CB 0.305 30.069 29.762 0.004 0.000 1.383 59 H HN 0.260 nan 8.280 nan 0.000 0.508 60 E N 0.638 120.789 120.200 -0.081 0.000 2.077 60 E HA -0.137 4.213 4.350 0.000 0.000 0.193 60 E C 2.449 179.015 176.600 -0.057 0.000 0.989 60 E CA 0.490 56.818 56.400 -0.121 0.000 0.800 60 E CB 0.032 29.695 29.700 -0.062 0.000 0.746 60 E HN 0.465 nan 8.360 nan 0.000 0.452 61 R N 0.303 120.799 120.500 -0.006 0.000 2.083 61 R HA -0.093 4.248 4.340 0.000 0.000 0.237 61 R C 2.559 178.874 176.300 0.026 0.000 1.137 61 R CA 0.840 56.947 56.100 0.012 0.000 0.951 61 R CB -0.866 29.451 30.300 0.028 0.000 0.851 61 R HN 0.280 nan 8.270 nan 0.000 0.434 62 I N 0.492 121.095 120.570 0.057 0.000 2.179 62 I HA -0.273 3.897 4.170 0.000 0.000 0.242 62 I C 2.944 179.109 176.117 0.080 0.000 1.088 62 I CA 1.108 62.472 61.300 0.106 0.000 1.357 62 I CB -0.334 37.781 38.000 0.193 0.000 1.051 62 I HN 0.164 nan 8.210 nan 0.000 0.409 63 R N 2.070 122.576 120.500 0.009 0.000 2.094 63 R HA -0.260 4.081 4.340 0.000 0.000 0.239 63 R C 2.346 178.641 176.300 -0.008 0.000 1.137 63 R CA 2.436 58.519 56.100 -0.028 0.000 0.943 63 R CB -0.293 29.912 30.300 -0.158 0.000 0.850 63 R HN 0.431 nan 8.270 nan 0.000 0.433 64 K N 0.391 120.779 120.400 -0.019 0.000 2.155 64 K HA -0.088 4.232 4.320 0.000 0.000 0.203 64 K C 2.239 178.838 176.600 -0.001 0.000 1.052 64 K CA 1.234 57.514 56.287 -0.012 0.000 0.948 64 K CB -0.385 32.105 32.500 -0.017 0.000 0.728 64 K HN 0.247 nan 8.250 nan 0.000 0.448 65 L N 1.753 122.979 121.223 0.006 0.000 2.129 65 L HA -0.149 4.191 4.340 0.000 0.000 0.212 65 L C 2.368 179.237 176.870 -0.002 0.000 1.087 65 L CA 1.540 56.381 54.840 0.002 0.000 0.757 65 L CB -0.522 41.542 42.059 0.007 0.000 0.896 65 L HN 0.358 nan 8.230 nan 0.000 0.434 66 R N -0.249 120.261 120.500 0.016 0.000 2.568 66 R HA 0.084 4.425 4.340 0.000 0.000 0.288 66 R C 0.643 176.952 176.300 0.014 0.000 1.077 66 R CA 0.091 56.202 56.100 0.017 0.000 1.102 66 R CB -0.017 30.320 30.300 0.062 0.000 1.278 66 R HN 0.418 nan 8.270 nan 0.000 0.560 67 E N 0.812 121.015 120.200 0.004 0.000 2.364 67 E HA 0.050 4.400 4.350 0.000 0.000 0.203 67 E C 0.038 176.636 176.600 -0.003 0.000 0.888 67 E CA 0.206 56.606 56.400 0.001 0.000 0.989 67 E CB 0.636 30.334 29.700 -0.002 0.000 0.985 67 E HN 0.346 nan 8.360 nan 0.000 0.499 68 S N 0.318 116.015 115.700 -0.006 0.000 2.652 68 S HA 0.301 4.771 4.470 0.000 0.000 0.267 68 S C 1.437 176.029 174.600 -0.013 0.000 1.201 68 S CA -0.403 57.792 58.200 -0.009 0.000 0.996 68 S CB 0.525 63.720 63.200 -0.009 0.000 1.054 68 S HN 0.204 nan 8.310 nan 0.000 0.561 69 G N 0.371 109.162 108.800 -0.014 0.000 2.739 69 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 69 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 69 G C 0.296 175.179 174.900 -0.030 0.000 1.298 69 G CA 0.891 45.980 45.100 -0.019 0.000 0.804 69 G HN 1.055 nan 8.290 nan 0.000 0.623 70 V N 1.713 121.609 119.914 -0.030 0.000 3.160 70 V HA -0.114 4.006 4.120 0.000 0.000 0.282 70 V C 0.669 176.724 176.094 -0.065 0.000 1.305 70 V CA 1.427 63.702 62.300 -0.041 0.000 1.365 70 V CB -1.408 30.398 31.823 -0.028 0.000 0.790 70 V HN 0.649 nan 8.190 nan 0.000 0.420 71 I N 2.157 122.665 120.570 -0.102 0.000 7.021 71 I HA -0.225 3.946 4.170 0.000 0.000 0.126 71 I C 1.346 177.369 176.117 -0.157 0.000 1.833 71 I CA 0.517 61.706 61.300 -0.184 0.000 2.038 71 I CB -0.811 37.057 38.000 -0.220 0.000 3.582 71 I HN 0.728 nan 8.210 nan 0.000 0.169 72 K N 3.460 123.779 120.400 -0.135 0.000 2.026 72 K HA -0.075 4.245 4.320 0.000 0.000 0.208 72 K C 0.858 177.399 176.600 -0.099 0.000 1.048 72 K CA 2.033 58.265 56.287 -0.091 0.000 0.929 72 K CB 0.109 32.569 32.500 -0.067 0.000 0.713 72 K HN 0.717 nan 8.250 nan 0.000 0.439 73 K N -1.240 119.062 120.400 -0.163 0.000 2.617 73 K HA 0.222 4.543 4.320 0.000 0.000 0.293 73 K C -1.507 174.927 176.600 -0.277 0.000 1.034 73 K CA -0.814 55.395 56.287 -0.129 0.000 0.884 73 K CB 0.758 33.245 32.500 -0.023 0.000 1.541 73 K HN -0.207 nan 8.250 nan 0.000 0.409 74 F N 0.471 120.425 119.950 0.007 0.000 2.443 74 F HA 0.545 5.072 4.527 0.001 0.000 0.335 74 F C 0.361 176.163 175.800 0.003 0.000 1.104 74 F CA -0.213 57.791 58.000 0.006 0.000 1.013 74 F CB 2.464 41.470 39.000 0.009 0.000 1.136 74 F HN 0.603 nan 8.300 nan 0.000 0.470 75 T N 1.656 116.318 114.554 0.180 0.000 2.843 75 T HA 0.769 5.120 4.350 0.000 0.000 0.302 75 T C -1.582 173.166 174.700 0.079 0.000 1.232 75 T CA -0.631 61.527 62.100 0.097 0.000 1.009 75 T CB 1.385 70.279 68.868 0.044 0.000 1.254 75 T HN 0.694 nan 8.240 nan 0.000 0.504 76 A N 2.587 125.437 122.820 0.050 0.000 2.288 76 A HA 0.746 5.066 4.320 0.000 0.000 0.320 76 A C -0.806 176.791 177.584 0.021 0.000 1.217 76 A CA -0.502 51.556 52.037 0.036 0.000 0.840 76 A CB 0.071 19.088 19.000 0.028 0.000 1.179 76 A HN 0.650 nan 8.150 nan 0.000 0.504 77 I N 4.129 124.710 120.570 0.018 0.000 2.312 77 I HA 0.230 4.401 4.170 0.000 0.000 0.291 77 I C -0.164 175.956 176.117 0.006 0.000 1.031 77 I CA -0.003 61.302 61.300 0.008 0.000 1.293 77 I CB 0.651 38.656 38.000 0.009 0.000 1.403 77 I HN 0.370 nan 8.210 nan 0.000 0.484 78 I N 4.262 124.832 120.570 -0.000 0.000 2.428 78 I HA 0.207 4.378 4.170 0.000 0.000 0.296 78 I C 0.447 176.568 176.117 0.005 0.000 0.985 78 I CA -0.532 60.771 61.300 0.005 0.000 1.260 78 I CB 1.024 39.028 38.000 0.007 0.000 1.389 78 I HN 0.564 nan 8.210 nan 0.000 0.484 79 D N 7.451 127.859 120.400 0.014 0.000 2.382 79 D HA 0.067 4.708 4.640 0.000 0.000 0.259 79 D C -1.644 174.675 176.300 0.032 0.000 1.224 79 D CA -1.109 52.902 54.000 0.018 0.000 0.894 79 D CB 1.769 42.581 40.800 0.020 0.000 1.127 79 D HN 0.241 nan 8.370 nan 0.000 0.487 80 P HA -0.089 nan 4.420 nan 0.000 0.220 80 P C 1.078 178.449 177.300 0.119 0.000 1.148 80 P CA 0.540 63.678 63.100 0.064 0.000 0.803 80 P CB 0.419 32.138 31.700 0.030 0.000 0.782 81 E N -0.309 119.932 120.200 0.068 0.000 2.150 81 E HA -0.103 4.248 4.350 0.000 0.000 0.193 81 E C 1.997 178.626 176.600 0.049 0.000 0.985 81 E CA 1.138 57.571 56.400 0.053 0.000 0.814 81 E CB -0.453 29.264 29.700 0.027 0.000 0.752 81 E HN 0.131 nan 8.360 nan 0.000 0.466 82 A N 0.653 123.504 122.820 0.050 0.000 1.972 82 A HA -0.119 4.201 4.320 0.000 0.000 0.219 82 A C 2.111 179.727 177.584 0.052 0.000 1.169 82 A CA 0.960 53.022 52.037 0.041 0.000 0.635 82 A CB -0.376 18.645 19.000 0.035 0.000 0.810 82 A HN 0.192 nan 8.150 nan 0.000 0.446 83 L N -1.416 119.868 121.223 0.101 0.000 2.592 83 L HA 0.296 4.636 4.340 0.000 0.000 0.227 83 L C 1.382 178.277 176.870 0.043 0.000 1.127 83 L CA 0.496 55.413 54.840 0.128 0.000 0.884 83 L CB 0.058 42.271 42.059 0.255 0.000 1.065 83 L HN 0.524 nan 8.230 nan 0.000 0.457 84 G N -0.646 108.159 108.800 0.008 0.000 2.142 84 G HA2 -0.307 3.653 3.960 0.000 0.000 0.225 84 G HA3 -0.307 3.653 3.960 0.000 0.000 0.225 84 G C -0.321 174.424 174.900 -0.260 0.000 1.015 84 G CA -0.534 44.489 45.100 -0.128 0.000 0.716 84 G HN 0.282 nan 8.290 nan 0.000 0.508 85 Y N 1.327 121.622 120.300 -0.009 0.000 2.717 85 Y HA 0.462 5.013 4.550 0.000 0.000 0.329 85 Y C 1.394 177.282 175.900 -0.021 0.000 1.017 85 Y CA -0.107 57.984 58.100 -0.016 0.000 1.275 85 Y CB 1.341 39.785 38.460 -0.026 0.000 1.109 85 Y HN 0.259 nan 8.280 nan 0.000 0.511 86 S N 0.602 116.341 115.700 0.066 0.000 2.540 86 S HA 0.184 4.655 4.470 0.000 0.000 0.218 86 S C 0.183 174.802 174.600 0.032 0.000 0.977 86 S CA -0.410 57.812 58.200 0.038 0.000 0.918 86 S CB 0.135 63.340 63.200 0.009 0.000 0.806 86 S HN 0.505 nan 8.310 nan 0.000 0.496 87 M N 2.818 122.448 119.600 0.050 0.000 2.180 87 M HA 0.662 5.142 4.480 0.000 0.000 0.350 87 M C -1.396 174.917 176.300 0.022 0.000 1.125 87 M CA -1.396 53.925 55.300 0.034 0.000 1.031 87 M CB 1.271 33.895 32.600 0.041 0.000 1.623 87 M HN 0.195 nan 8.290 nan 0.000 0.451 88 L N 5.348 126.557 121.223 -0.023 0.000 2.381 88 L HA 0.987 5.327 4.340 0.000 0.000 0.274 88 L C -1.645 175.154 176.870 -0.117 0.000 0.988 88 L CA -0.266 54.517 54.840 -0.095 0.000 0.824 88 L CB 1.321 43.315 42.059 -0.107 0.000 1.263 88 L HN 0.853 nan 8.230 nan 0.000 0.410 89 A N 4.040 126.748 122.820 -0.187 0.000 2.498 89 A HA 0.830 5.151 4.320 0.000 0.000 0.298 89 A C -1.636 175.783 177.584 -0.275 0.000 1.075 89 A CA -0.427 51.531 52.037 -0.133 0.000 0.714 89 A CB 0.982 19.960 19.000 -0.036 0.000 1.299 89 A HN 0.518 nan 8.150 nan 0.000 0.407 90 F N 0.526 120.476 119.950 0.000 0.000 2.443 90 F HA 0.628 5.155 4.527 0.001 0.000 0.335 90 F C -0.277 175.518 175.800 -0.008 0.000 1.104 90 F CA -0.336 57.663 58.000 -0.003 0.000 1.013 90 F CB 1.918 40.915 39.000 -0.006 0.000 1.136 90 F HN 0.236 nan 8.300 nan 0.000 0.470 91 I N 4.472 125.140 120.570 0.164 0.000 2.420 91 I HA 0.252 4.423 4.170 0.000 0.000 0.282 91 I C -0.610 175.545 176.117 0.064 0.000 1.019 91 I CA -0.364 60.989 61.300 0.089 0.000 1.130 91 I CB 1.142 39.177 38.000 0.059 0.000 1.262 91 I HN 0.353 nan 8.210 nan 0.000 0.454 92 L N 6.400 127.597 121.223 -0.043 0.000 2.410 92 L HA 0.395 4.735 4.340 0.000 0.000 0.273 92 L C -0.319 176.541 176.870 -0.015 0.000 1.144 92 L CA -0.481 54.269 54.840 -0.149 0.000 0.863 92 L CB 0.368 42.053 42.059 -0.622 0.000 1.140 92 L HN 0.247 nan 8.230 nan 0.000 0.463 93 V N 3.816 123.823 119.914 0.156 0.000 2.448 93 V HA 0.304 4.424 4.120 0.000 0.000 0.295 93 V C 0.030 176.325 176.094 0.336 0.000 1.025 93 V CA -0.817 61.618 62.300 0.226 0.000 0.859 93 V CB 1.741 33.660 31.823 0.160 0.000 0.988 93 V HN 0.618 nan 8.190 nan 0.000 0.431 94 K N 3.406 124.014 120.400 0.346 0.000 2.234 94 K HA 0.689 5.009 4.320 0.000 0.000 0.277 94 K C -1.134 175.555 176.600 0.148 0.000 1.038 94 K CA -0.309 56.116 56.287 0.231 0.000 0.888 94 K CB 1.544 34.122 32.500 0.130 0.000 1.091 94 K HN 0.530 nan 8.250 nan 0.000 0.467 95 V N 4.141 124.144 119.914 0.147 0.000 2.715 95 V HA 0.306 4.427 4.120 0.000 0.000 0.310 95 V C -0.309 175.776 176.094 -0.016 0.000 1.054 95 V CA -0.997 61.354 62.300 0.085 0.000 0.928 95 V CB 1.938 33.863 31.823 0.169 0.000 1.007 95 V HN 0.727 nan 8.190 nan 0.000 0.437 96 K N 2.181 122.511 120.400 -0.116 0.000 2.202 96 K HA 0.627 4.948 4.320 0.000 0.000 0.264 96 K C 0.246 176.607 176.600 -0.397 0.000 1.010 96 K CA -0.158 56.030 56.287 -0.165 0.000 0.940 96 K CB 0.941 33.373 32.500 -0.112 0.000 0.983 96 K HN 0.870 nan 8.250 nan 0.000 0.475 97 A N 1.196 123.849 122.820 -0.279 0.000 2.531 97 A HA 0.344 4.664 4.320 0.000 0.000 0.236 97 A C 1.318 178.713 177.584 -0.316 0.000 1.062 97 A CA 0.809 52.667 52.037 -0.299 0.000 0.760 97 A CB -0.741 18.226 19.000 -0.054 0.000 0.995 97 A HN 0.926 nan 8.150 nan 0.000 0.501 98 G N 1.335 109.950 108.800 -0.308 0.000 2.284 98 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 98 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 98 G C 0.855 175.641 174.900 -0.190 0.000 0.997 98 G CA 0.781 45.787 45.100 -0.156 0.000 0.621 98 G HN 0.689 nan 8.290 nan 0.000 0.534 99 K N 0.229 120.426 120.400 -0.338 0.000 2.410 99 K HA 0.343 4.663 4.320 0.000 0.000 0.200 99 K C 1.613 178.118 176.600 -0.157 0.000 1.023 99 K CA 0.007 56.171 56.287 -0.205 0.000 1.149 99 K CB -0.229 32.181 32.500 -0.151 0.000 0.859 99 K HN 0.606 nan 8.250 nan 0.000 0.514 100 Y N 0.424 120.742 120.300 0.029 0.000 2.114 100 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 100 Y C 2.692 178.612 175.900 0.032 0.000 1.165 100 Y CA 1.598 59.718 58.100 0.034 0.000 1.148 100 Y CB -0.357 38.123 38.460 0.033 0.000 0.972 100 Y HN 0.051 nan 8.280 nan 0.000 0.504 101 S N -0.650 115.155 115.700 0.174 0.000 2.461 101 S HA -0.100 4.370 4.470 0.000 0.000 0.228 101 S C 1.714 176.356 174.600 0.069 0.000 1.005 101 S CA 0.771 59.037 58.200 0.109 0.000 0.942 101 S CB -0.102 63.151 63.200 0.088 0.000 0.776 101 S HN 0.360 nan 8.310 nan 0.000 0.514 102 E N 0.681 120.913 120.200 0.054 0.000 2.190 102 E HA 0.071 4.421 4.350 0.000 0.000 0.191 102 E C 2.155 178.785 176.600 0.049 0.000 0.978 102 E CA 0.600 57.023 56.400 0.039 0.000 0.839 102 E CB -0.403 29.309 29.700 0.021 0.000 0.787 102 E HN 0.413 nan 8.360 nan 0.000 0.473 103 V N 1.828 121.777 119.914 0.058 0.000 2.515 103 V HA -0.170 3.950 4.120 0.000 0.000 0.250 103 V C 2.418 178.563 176.094 0.085 0.000 1.058 103 V CA 1.622 63.967 62.300 0.075 0.000 1.064 103 V CB -0.783 31.089 31.823 0.082 0.000 0.675 103 V HN 0.202 nan 8.190 nan 0.000 0.461 104 A N 0.915 123.785 122.820 0.084 0.000 1.898 104 A HA -0.171 4.149 4.320 0.000 0.000 0.216 104 A C 2.474 180.086 177.584 0.047 0.000 1.181 104 A CA 2.094 54.171 52.037 0.068 0.000 0.620 104 A CB -0.630 18.411 19.000 0.068 0.000 0.819 104 A HN 0.669 nan 8.150 nan 0.000 0.442 105 S N -0.931 114.794 115.700 0.041 0.000 2.527 105 S HA -0.027 4.443 4.470 0.000 0.000 0.222 105 S C 1.482 176.097 174.600 0.024 0.000 0.985 105 S CA 0.834 59.047 58.200 0.021 0.000 0.921 105 S CB -0.661 62.547 63.200 0.013 0.000 0.772 105 S HN 0.690 nan 8.310 nan 0.000 0.529 106 N N 0.932 119.668 118.700 0.059 0.000 2.250 106 N HA 0.102 4.843 4.740 0.000 0.000 0.181 106 N C 1.619 177.233 175.510 0.173 0.000 1.017 106 N CA 0.875 53.981 53.050 0.093 0.000 0.866 106 N CB -0.156 38.407 38.487 0.126 0.000 0.985 106 N HN 0.368 nan 8.380 nan 0.000 0.429 107 L N 0.578 121.906 121.223 0.175 0.000 2.072 107 L HA -0.010 4.330 4.340 0.000 0.000 0.205 107 L C 2.605 179.564 176.870 0.148 0.000 1.079 107 L CA 0.898 55.871 54.840 0.222 0.000 0.752 107 L CB -0.477 41.648 42.059 0.110 0.000 0.906 107 L HN 0.162 nan 8.230 nan 0.000 0.436 108 A N 0.723 123.571 122.820 0.046 0.000 1.917 108 A HA -0.268 4.052 4.320 0.000 0.000 0.219 108 A C 2.294 179.856 177.584 -0.036 0.000 1.182 108 A CA 2.065 54.096 52.037 -0.010 0.000 0.633 108 A CB -0.450 18.536 19.000 -0.024 0.000 0.819 108 A HN 0.422 nan 8.150 nan 0.000 0.448 109 K N -1.566 118.780 120.400 -0.091 0.000 2.211 109 K HA -0.068 4.252 4.320 0.000 0.000 0.203 109 K C -0.354 176.114 176.600 -0.221 0.000 1.050 109 K CA 0.606 56.777 56.287 -0.193 0.000 0.945 109 K CB -0.234 32.082 32.500 -0.307 0.000 0.732 109 K HN 0.600 nan 8.250 nan 0.000 0.451 110 Y N 2.437 122.743 120.300 0.010 0.000 2.587 110 Y HA 0.018 4.569 4.550 0.001 0.000 0.344 110 Y C -1.325 174.528 175.900 -0.078 0.000 1.061 110 Y CA -2.103 56.003 58.100 0.010 0.000 1.370 110 Y CB 0.481 38.959 38.460 0.029 0.000 1.163 110 Y HN 0.049 nan 8.280 nan 0.000 0.527 111 P HA -0.125 nan 4.420 nan 0.000 0.223 111 P C 0.582 177.822 177.300 -0.100 0.000 1.151 111 P CA 1.104 64.192 63.100 -0.020 0.000 0.787 111 P CB 0.525 32.229 31.700 0.007 0.000 0.788 112 E N 0.156 120.275 120.200 -0.135 0.000 2.150 112 E HA -0.006 4.345 4.350 0.000 0.000 0.193 112 E C 0.935 177.327 176.600 -0.346 0.000 0.985 112 E CA 0.461 56.674 56.400 -0.311 0.000 0.814 112 E CB -0.645 28.701 29.700 -0.590 0.000 0.752 112 E HN 0.333 nan 8.360 nan 0.000 0.466 113 I N 0.920 121.325 120.570 -0.274 0.000 2.347 113 I HA -0.038 4.133 4.170 0.000 0.000 0.294 113 I C 0.762 176.781 176.117 -0.164 0.000 1.090 113 I CA -0.066 61.109 61.300 -0.208 0.000 1.314 113 I CB 1.086 39.022 38.000 -0.107 0.000 1.423 113 I HN -0.082 nan 8.210 nan 0.000 0.503 114 V N 5.925 125.728 119.914 -0.185 0.000 3.307 114 V HA 0.149 4.270 4.120 0.000 0.000 0.253 114 V C 0.475 176.472 176.094 -0.162 0.000 1.149 114 V CA 1.008 63.207 62.300 -0.169 0.000 1.112 114 V CB 0.007 31.719 31.823 -0.185 0.000 0.777 114 V HN 0.689 nan 8.190 nan 0.000 0.464 115 E N -0.847 119.237 120.200 -0.192 0.000 2.304 115 E HA 0.534 4.884 4.350 0.000 0.000 0.277 115 E C -1.702 174.674 176.600 -0.373 0.000 0.898 115 E CA -0.268 55.945 56.400 -0.311 0.000 0.764 115 E CB 2.956 32.527 29.700 -0.216 0.000 1.216 115 E HN -0.034 nan 8.360 nan 0.000 0.419 116 V N 3.400 123.010 119.914 -0.507 0.000 2.483 116 V HA 0.439 4.560 4.120 0.000 0.000 0.297 116 V C -1.399 174.415 176.094 -0.467 0.000 1.027 116 V CA -0.782 61.311 62.300 -0.346 0.000 0.855 116 V CB 0.677 32.410 31.823 -0.150 0.000 0.995 116 V HN 0.587 nan 8.190 nan 0.000 0.424 117 Y N 2.239 122.564 120.300 0.042 0.000 2.406 117 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 117 Y C 0.507 176.428 175.900 0.034 0.000 0.975 117 Y CA -1.033 57.086 58.100 0.032 0.000 1.056 117 Y CB 1.710 40.188 38.460 0.031 0.000 1.210 117 Y HN 0.708 nan 8.280 nan 0.000 0.448 118 E N 1.048 121.347 120.200 0.164 0.000 2.319 118 E HA 0.621 4.972 4.350 0.000 0.000 0.268 118 E C -0.635 176.005 176.600 0.066 0.000 1.050 118 E CA -0.761 55.694 56.400 0.092 0.000 0.878 118 E CB 1.483 31.189 29.700 0.011 0.000 1.066 118 E HN 0.608 nan 8.360 nan 0.000 0.406 119 T N -1.447 113.129 114.554 0.035 0.000 2.841 119 T HA 0.425 4.775 4.350 0.000 0.000 0.296 119 T C 0.148 174.843 174.700 -0.009 0.000 1.166 119 T CA -0.945 61.164 62.100 0.015 0.000 1.007 119 T CB 1.215 70.104 68.868 0.034 0.000 1.253 119 T HN 0.583 nan 8.240 nan 0.000 0.511 120 T N -1.233 113.311 114.554 -0.017 0.000 2.788 120 T HA 0.685 5.035 4.350 0.000 0.000 0.287 120 T C 0.973 175.675 174.700 0.004 0.000 1.007 120 T CA 0.127 62.216 62.100 -0.019 0.000 1.005 120 T CB 0.259 69.112 68.868 -0.025 0.000 1.012 120 T HN 2.163 nan 8.240 nan 0.000 0.530 121 G N 0.594 109.396 108.800 0.003 0.000 2.549 121 G HA2 -0.119 3.841 3.960 0.000 0.000 0.404 121 G HA3 -0.119 3.841 3.960 0.000 0.000 0.404 121 G C 0.035 174.943 174.900 0.013 0.000 1.292 121 G CA 0.319 45.429 45.100 0.016 0.000 0.935 121 G HN 0.896 nan 8.290 nan 0.000 0.512 122 D N -1.081 119.314 120.400 -0.008 0.000 2.091 122 D HA 0.029 4.670 4.640 0.000 0.000 0.199 122 D C 1.122 177.344 176.300 -0.130 0.000 0.980 122 D CA 1.212 55.155 54.000 -0.095 0.000 0.831 122 D CB -0.147 40.551 40.800 -0.170 0.000 0.987 122 D HN 0.466 nan 8.370 nan 0.000 0.460 123 Y N 0.507 120.827 120.300 0.034 0.000 2.480 123 Y HA 0.118 4.668 4.550 0.001 0.000 0.338 123 Y C 1.263 177.196 175.900 0.055 0.000 1.220 123 Y CA 0.304 58.434 58.100 0.051 0.000 1.430 123 Y CB 0.776 39.257 38.460 0.035 0.000 1.311 123 Y HN 0.020 nan 8.280 nan 0.000 0.575 124 D N 1.102 121.648 120.400 0.242 0.000 2.479 124 D HA 0.155 4.795 4.640 0.000 0.000 0.221 124 D C -0.268 176.128 176.300 0.159 0.000 1.104 124 D CA 0.658 54.763 54.000 0.174 0.000 0.849 124 D CB 0.626 41.581 40.800 0.257 0.000 1.072 124 D HN 0.470 nan 8.370 nan 0.000 0.502 125 M N 0.625 120.339 119.600 0.190 0.000 2.446 125 M HA 0.326 4.807 4.480 0.000 0.000 0.294 125 M C -1.308 175.085 176.300 0.156 0.000 1.158 125 M CA -0.647 54.751 55.300 0.163 0.000 0.899 125 M CB 3.862 36.556 32.600 0.155 0.000 1.687 125 M HN -0.403 nan 8.290 nan 0.000 0.455 126 V N 3.165 123.188 119.914 0.181 0.000 2.435 126 V HA 0.651 4.771 4.120 0.000 0.000 0.290 126 V C -0.917 175.318 176.094 0.236 0.000 1.030 126 V CA -0.654 61.769 62.300 0.205 0.000 0.881 126 V CB 2.012 33.964 31.823 0.214 0.000 0.983 126 V HN 0.616 nan 8.190 nan 0.000 0.445 127 V N 5.011 125.041 119.914 0.194 0.000 2.540 127 V HA 0.467 4.588 4.120 0.000 0.000 0.302 127 V C -0.217 175.912 176.094 0.057 0.000 1.035 127 V CA -0.994 61.359 62.300 0.089 0.000 0.873 127 V CB 1.963 33.808 31.823 0.036 0.000 0.992 127 V HN 0.858 nan 8.190 nan 0.000 0.428 128 K N 5.141 125.513 120.400 -0.047 0.000 2.211 128 K HA 0.618 4.938 4.320 0.000 0.000 0.275 128 K C -1.180 175.269 176.600 -0.252 0.000 1.024 128 K CA -0.409 55.732 56.287 -0.244 0.000 0.887 128 K CB 1.080 33.442 32.500 -0.229 0.000 1.084 128 K HN 0.530 nan 8.250 nan 0.000 0.463 129 I N 4.393 124.788 120.570 -0.291 0.000 2.569 129 I HA 0.398 4.568 4.170 0.000 0.000 0.290 129 I C -1.368 174.612 176.117 -0.229 0.000 1.088 129 I CA -0.825 60.320 61.300 -0.258 0.000 1.047 129 I CB 1.845 39.700 38.000 -0.240 0.000 1.237 129 I HN 0.785 nan 8.210 nan 0.000 0.421 130 R N 4.656 125.020 120.500 -0.228 0.000 2.387 130 R HA 0.649 4.990 4.340 0.000 0.000 0.314 130 R C -0.424 175.910 176.300 0.056 0.000 0.958 130 R CA -0.470 55.553 56.100 -0.128 0.000 0.846 130 R CB 1.990 32.133 30.300 -0.262 0.000 1.147 130 R HN 0.772 nan 8.270 nan 0.000 0.447 131 T N -1.719 112.963 114.554 0.214 0.000 2.864 131 T HA 0.329 4.679 4.350 0.000 0.000 0.289 131 T C 0.737 175.545 174.700 0.179 0.000 1.082 131 T CA -1.051 61.231 62.100 0.305 0.000 1.009 131 T CB 1.970 70.958 68.868 0.201 0.000 1.234 131 T HN 0.364 nan 8.240 nan 0.000 0.526 132 K N 0.733 121.118 120.400 -0.026 0.000 2.103 132 K HA 0.082 4.402 4.320 0.000 0.000 0.204 132 K C 0.436 177.011 176.600 -0.041 0.000 1.052 132 K CA 1.482 57.685 56.287 -0.139 0.000 0.945 132 K CB -0.177 32.203 32.500 -0.200 0.000 0.722 132 K HN 0.774 nan 8.250 nan 0.000 0.443 133 N N -2.999 115.700 118.700 -0.000 0.000 3.378 133 N HA 0.044 4.784 4.740 0.000 0.000 0.294 133 N C 0.150 175.674 175.510 0.024 0.000 1.544 133 N CA -0.409 52.644 53.050 0.005 0.000 0.872 133 N CB 0.480 38.961 38.487 -0.010 0.000 1.670 133 N HN -0.271 nan 8.380 nan 0.000 0.551 134 S N -0.761 114.949 115.700 0.016 0.000 2.382 134 S HA -0.173 4.298 4.470 0.000 0.000 0.228 134 S C 1.251 175.862 174.600 0.019 0.000 1.027 134 S CA 1.339 59.551 58.200 0.019 0.000 0.991 134 S CB -0.472 62.735 63.200 0.011 0.000 0.823 134 S HN 0.647 nan 8.310 nan 0.000 0.469 135 E N 1.096 121.301 120.200 0.009 0.000 2.106 135 E HA -0.156 4.195 4.350 0.000 0.000 0.192 135 E C 2.172 178.772 176.600 -0.000 0.000 0.984 135 E CA 0.773 57.171 56.400 -0.003 0.000 0.806 135 E CB -0.061 29.631 29.700 -0.013 0.000 0.750 135 E HN 0.608 nan 8.360 nan 0.000 0.458 136 E N 0.237 120.453 120.200 0.027 0.000 2.106 136 E HA -0.188 4.162 4.350 0.000 0.000 0.192 136 E C 2.252 178.942 176.600 0.151 0.000 0.984 136 E CA 0.560 57.002 56.400 0.070 0.000 0.806 136 E CB 0.021 29.799 29.700 0.131 0.000 0.750 136 E HN 0.153 nan 8.360 nan 0.000 0.458 137 L N 1.715 123.016 121.223 0.129 0.000 1.994 137 L HA -0.216 4.125 4.340 0.000 0.000 0.208 137 L C 2.014 178.944 176.870 0.100 0.000 1.071 137 L CA 2.260 57.184 54.840 0.140 0.000 0.745 137 L CB -0.807 41.298 42.059 0.076 0.000 0.892 137 L HN 0.095 nan 8.230 nan 0.000 0.431 138 N N -0.488 118.237 118.700 0.041 0.000 2.137 138 N HA -0.246 4.494 4.740 0.000 0.000 0.190 138 N C 1.599 177.092 175.510 -0.028 0.000 1.017 138 N CA 1.779 54.834 53.050 0.008 0.000 0.859 138 N CB -0.203 38.280 38.487 -0.007 0.000 1.002 138 N HN 0.442 nan 8.380 nan 0.000 0.428 139 N N -0.193 118.459 118.700 -0.080 0.000 2.069 139 N HA -0.142 4.598 4.740 0.000 0.000 0.191 139 N C 1.517 176.853 175.510 -0.289 0.000 1.031 139 N CA 1.171 54.095 53.050 -0.211 0.000 0.852 139 N CB -0.683 37.610 38.487 -0.323 0.000 1.018 139 N HN 0.344 nan 8.380 nan 0.000 0.423 140 F N 1.263 121.146 119.950 -0.111 0.000 2.134 140 F HA -0.019 4.508 4.527 0.000 0.000 0.299 140 F C 2.354 178.078 175.800 -0.127 0.000 1.097 140 F CA 0.554 58.448 58.000 -0.177 0.000 1.264 140 F CB -0.395 38.499 39.000 -0.178 0.000 1.001 140 F HN -0.038 nan 8.300 nan 0.000 0.479 141 L N -0.305 120.969 121.223 0.085 0.000 2.042 141 L HA -0.255 4.085 4.340 0.000 0.000 0.210 141 L C 2.046 178.924 176.870 0.012 0.000 1.076 141 L CA 1.214 56.081 54.840 0.047 0.000 0.749 141 L CB -0.573 41.510 42.059 0.039 0.000 0.893 141 L HN 0.090 nan 8.230 nan 0.000 0.432 142 D N -0.083 120.305 120.400 -0.019 0.000 2.097 142 D HA -0.165 4.476 4.640 0.000 0.000 0.195 142 D C 2.348 178.628 176.300 -0.034 0.000 0.989 142 D CA 1.133 55.115 54.000 -0.030 0.000 0.827 142 D CB -0.165 40.605 40.800 -0.049 0.000 0.966 142 D HN 0.221 nan 8.370 nan 0.000 0.456 143 L N 0.119 121.299 121.223 -0.073 0.000 2.083 143 L HA -0.186 4.155 4.340 0.000 0.000 0.209 143 L C 2.210 179.075 176.870 -0.009 0.000 1.083 143 L CA 0.452 55.251 54.840 -0.067 0.000 0.752 143 L CB -0.140 41.810 42.059 -0.181 0.000 0.899 143 L HN 0.013 nan 8.230 nan 0.000 0.433 144 I N 0.062 120.635 120.570 0.004 0.000 2.142 144 I HA -0.199 3.971 4.170 0.000 0.000 0.240 144 I C 2.450 178.593 176.117 0.043 0.000 1.078 144 I CA 1.656 62.980 61.300 0.040 0.000 1.343 144 I CB -1.239 36.790 38.000 0.050 0.000 1.046 144 I HN 0.158 nan 8.210 nan 0.000 0.405 145 G N -1.047 107.772 108.800 0.032 0.000 2.687 145 G HA2 -0.129 3.831 3.960 0.000 0.000 0.209 145 G HA3 -0.129 3.831 3.960 0.000 0.000 0.209 145 G C 1.207 176.122 174.900 0.026 0.000 1.146 145 G CA 1.133 46.252 45.100 0.031 0.000 0.787 145 G HN 0.457 nan 8.290 nan 0.000 0.532 146 S N -0.729 114.988 115.700 0.028 0.000 2.787 146 S HA 0.265 4.736 4.470 0.000 0.000 0.255 146 S C 0.566 175.188 174.600 0.036 0.000 1.051 146 S CA -0.613 57.602 58.200 0.026 0.000 1.124 146 S CB 0.525 63.736 63.200 0.018 0.000 1.104 146 S HN 0.289 nan 8.310 nan 0.000 0.623 147 I N 3.732 124.332 120.570 0.049 0.000 2.668 147 I HA 0.101 4.272 4.170 0.000 0.000 0.285 147 I C -2.571 173.567 176.117 0.035 0.000 1.168 147 I CA -1.637 59.696 61.300 0.055 0.000 1.424 147 I CB -0.100 37.942 38.000 0.070 0.000 1.377 147 I HN -0.116 nan 8.210 nan 0.000 0.560 148 P HA 0.069 nan 4.420 nan 0.000 0.259 148 P C 0.754 178.055 177.300 0.003 0.000 1.211 148 P CA 0.567 63.674 63.100 0.012 0.000 0.810 148 P CB 0.432 32.137 31.700 0.008 0.000 0.815 149 G N 1.680 110.478 108.800 -0.004 0.000 3.259 149 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 149 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 149 G C -0.214 174.681 174.900 -0.008 0.000 0.993 149 G CA -0.431 44.654 45.100 -0.025 0.000 0.836 149 G HN 0.422 nan 8.290 nan 0.000 0.514 150 V N 2.380 122.307 119.914 0.021 0.000 2.498 150 V HA 0.493 4.613 4.120 0.000 0.000 0.279 150 V C 0.839 176.957 176.094 0.039 0.000 1.048 150 V CA 0.560 62.887 62.300 0.045 0.000 0.967 150 V CB 1.388 33.247 31.823 0.059 0.000 0.988 150 V HN 0.576 nan 8.190 nan 0.000 0.473 151 E N 3.424 123.655 120.200 0.051 0.000 2.734 151 E HA 0.564 4.914 4.350 0.000 0.000 0.211 151 E C 0.311 176.952 176.600 0.069 0.000 0.991 151 E CA 0.013 56.439 56.400 0.043 0.000 1.065 151 E CB 0.993 30.705 29.700 0.020 0.000 1.047 151 E HN 0.851 nan 8.360 nan 0.000 0.470 152 G N 0.589 109.451 108.800 0.103 0.000 2.345 152 G HA2 0.254 4.214 3.960 0.000 0.000 0.310 152 G HA3 0.254 4.214 3.960 0.000 0.000 0.310 152 G C -0.730 174.288 174.900 0.196 0.000 1.476 152 G CA -0.321 44.861 45.100 0.136 0.000 0.978 152 G HN 0.311 nan 8.290 nan 0.000 0.656 153 T N -1.926 112.735 114.554 0.179 0.000 2.896 153 T HA 0.771 5.121 4.350 0.000 0.000 0.297 153 T C -1.292 173.484 174.700 0.127 0.000 1.108 153 T CA -0.807 61.386 62.100 0.156 0.000 1.004 153 T CB 2.503 71.426 68.868 0.091 0.000 1.159 153 T HN 1.261 nan 8.240 nan 0.000 0.499 154 H N 0.863 119.879 119.070 -0.090 0.000 3.177 154 H HA 0.420 4.976 4.556 0.000 0.000 0.314 154 H C -1.185 174.069 175.328 -0.123 0.000 1.059 154 H CA -0.264 55.686 56.048 -0.162 0.000 1.515 154 H CB 1.079 30.556 29.762 -0.475 0.000 1.672 154 H HN 0.804 nan 8.280 nan 0.000 0.514 155 T N 5.817 120.442 114.554 0.118 0.000 2.795 155 T HA 0.454 4.804 4.350 0.000 0.000 0.282 155 T C 0.614 175.401 174.700 0.146 0.000 0.980 155 T CA -0.550 61.618 62.100 0.114 0.000 1.012 155 T CB 0.966 69.870 68.868 0.060 0.000 0.936 155 T HN 0.457 nan 8.240 nan 0.000 0.457 156 M N 3.444 123.139 119.600 0.157 0.000 2.253 156 M HA 0.487 4.967 4.480 0.000 0.000 0.314 156 M C -0.627 175.764 176.300 0.152 0.000 1.019 156 M CA -0.610 54.780 55.300 0.150 0.000 0.932 156 M CB 1.714 34.398 32.600 0.140 0.000 1.606 156 M HN 0.433 nan 8.290 nan 0.000 0.430 157 I N 2.782 123.415 120.570 0.104 0.000 2.428 157 I HA 0.240 4.410 4.170 0.000 0.000 0.289 157 I C -0.173 175.999 176.117 0.093 0.000 1.019 157 I CA -0.875 60.472 61.300 0.077 0.000 1.351 157 I CB 1.263 39.292 38.000 0.049 0.000 1.412 157 I HN 0.319 nan 8.210 nan 0.000 0.513 158 V N 7.405 127.365 119.914 0.076 0.000 2.455 158 V HA 0.064 4.184 4.120 0.000 0.000 0.273 158 V C 1.057 177.175 176.094 0.041 0.000 1.045 158 V CA -0.037 62.313 62.300 0.082 0.000 0.976 158 V CB 1.062 32.929 31.823 0.073 0.000 0.993 158 V HN 0.654 nan 8.190 nan 0.000 0.475 159 L N 4.498 125.745 121.223 0.040 0.000 2.270 159 L HA 0.179 4.519 4.340 0.000 0.000 0.210 159 L C 0.883 177.741 176.870 -0.020 0.000 1.104 159 L CA 0.816 55.665 54.840 0.016 0.000 0.804 159 L CB -0.148 41.927 42.059 0.027 0.000 0.937 159 L HN 0.776 nan 8.230 nan 0.000 0.450 160 K N -1.720 118.651 120.400 -0.048 0.000 2.598 160 K HA 0.292 4.612 4.320 0.000 0.000 0.271 160 K C -1.243 175.248 176.600 -0.182 0.000 0.947 160 K CA -0.626 55.576 56.287 -0.142 0.000 0.854 160 K CB 0.998 33.355 32.500 -0.238 0.000 1.401 160 K HN -0.376 nan 8.250 nan 0.000 0.415 161 T N 2.480 116.936 114.554 -0.164 0.000 2.738 161 T HA 0.191 4.541 4.350 0.000 0.000 0.298 161 T C 0.343 174.948 174.700 -0.158 0.000 0.962 161 T CA -0.351 61.692 62.100 -0.095 0.000 0.972 161 T CB 0.244 69.092 68.868 -0.033 0.000 0.928 161 T HN 0.590 nan 8.240 nan 0.000 0.474 162 H N 1.886 120.975 119.070 0.032 0.000 2.482 162 H HA 0.270 4.827 4.556 0.000 0.000 0.286 162 H C 0.869 176.209 175.328 0.021 0.000 1.017 162 H CA 0.520 56.581 56.048 0.023 0.000 1.322 162 H CB 0.469 30.243 29.762 0.019 0.000 1.426 162 H HN 0.373 nan 8.280 nan 0.000 0.546 163 K N 0.070 120.546 120.400 0.127 0.000 2.583 163 K HA 0.136 4.457 4.320 0.000 0.000 0.260 163 K C -1.884 174.755 176.600 0.065 0.000 0.931 163 K CA -0.588 55.747 56.287 0.081 0.000 0.849 163 K CB 1.880 34.425 32.500 0.074 0.000 1.347 163 K HN 0.124 nan 8.250 nan 0.000 0.425 164 E N 3.358 123.586 120.200 0.047 0.000 2.466 164 E HA 0.167 4.517 4.350 0.000 0.000 0.308 164 E C -2.017 174.601 176.600 0.031 0.000 0.933 164 E CA -0.324 56.102 56.400 0.043 0.000 0.800 164 E CB 1.849 31.571 29.700 0.037 0.000 1.434 164 E HN 0.559 nan 8.360 nan 0.000 0.389 165 T N 0.918 115.489 114.554 0.030 0.000 2.916 165 T HA 0.345 4.696 4.350 0.000 0.000 0.292 165 T C 0.622 175.334 174.700 0.020 0.000 1.055 165 T CA 0.158 62.271 62.100 0.022 0.000 1.009 165 T CB 1.784 70.664 68.868 0.019 0.000 1.118 165 T HN 0.415 nan 8.240 nan 0.000 0.497 166 T N 0.358 114.921 114.554 0.014 0.000 3.054 166 T HA 0.312 4.662 4.350 0.000 0.000 0.255 166 T C 0.139 174.840 174.700 0.003 0.000 1.035 166 T CA -0.092 62.014 62.100 0.010 0.000 0.941 166 T CB -0.083 68.787 68.868 0.004 0.000 1.026 166 T HN 0.631 nan 8.240 nan 0.000 0.533 167 E N 1.879 122.081 120.200 0.004 0.000 2.299 167 E HA 0.287 4.638 4.350 0.000 0.000 0.272 167 E C -0.482 176.118 176.600 -0.001 0.000 1.043 167 E CA -0.189 56.211 56.400 0.001 0.000 0.895 167 E CB 1.019 30.722 29.700 0.005 0.000 1.011 167 E HN 0.500 nan 8.360 nan 0.000 0.432 168 L N 5.373 126.593 121.223 -0.006 0.000 2.350 168 L HA 0.322 4.662 4.340 0.000 0.000 0.275 168 L C -2.013 174.854 176.870 -0.005 0.000 1.099 168 L CA -2.164 52.672 54.840 -0.007 0.000 0.808 168 L CB 0.394 42.446 42.059 -0.011 0.000 1.149 168 L HN 0.294 nan 8.230 nan 0.000 0.442 169 P HA 0.281 nan 4.420 nan 0.000 0.279 169 P C -0.577 176.720 177.300 -0.005 0.000 1.239 169 P CA -0.420 62.678 63.100 -0.004 0.000 0.789 169 P CB 0.885 32.583 31.700 -0.004 0.000 0.933 170 I N 0.000 120.568 120.570 -0.003 0.000 2.984 170 I HA 0.000 4.170 4.170 0.000 0.000 0.288 170 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 170 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494