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_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 0.000 176.870 176.870 -0.000 0.000 1.165 25 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 25 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 26 D N 1.900 122.301 120.400 0.002 0.000 2.352 26 D HA -0.001 4.639 4.640 0.001 0.000 0.238 26 D C 0.612 176.914 176.300 0.002 0.000 1.286 26 D CA 0.756 54.758 54.000 0.003 0.000 0.923 26 D CB 1.256 42.060 40.800 0.006 0.000 1.146 26 D HN 0.783 nan 8.370 nan 0.000 0.471 27 E N 0.548 120.750 120.200 0.003 0.000 2.060 27 E HA -0.043 4.308 4.350 0.001 0.000 0.189 27 E C 2.095 178.697 176.600 0.004 0.000 0.974 27 E CA 0.642 57.043 56.400 0.003 0.000 0.808 27 E CB -0.321 29.381 29.700 0.002 0.000 0.768 27 E HN 0.454 nan 8.360 nan 0.000 0.453 28 I N 1.756 122.330 120.570 0.006 0.000 2.916 28 I HA -0.184 3.987 4.170 0.001 0.000 0.267 28 I C 1.385 177.508 176.117 0.010 0.000 1.263 28 I CA 0.843 62.148 61.300 0.009 0.000 1.471 28 I CB -0.203 37.804 38.000 0.011 0.000 1.089 28 I HN 0.140 nan 8.210 nan 0.000 0.468 29 D N 1.184 121.589 120.400 0.008 0.000 2.097 29 D HA -0.151 4.489 4.640 0.001 0.000 0.197 29 D C 2.107 178.409 176.300 0.003 0.000 0.984 29 D CA 1.208 55.212 54.000 0.007 0.000 0.826 29 D CB 0.025 40.828 40.800 0.004 0.000 0.973 29 D HN 0.304 nan 8.370 nan 0.000 0.460 30 K N 0.751 121.151 120.400 0.000 0.000 2.209 30 K HA -0.108 4.213 4.320 0.001 0.000 0.204 30 K C 2.090 178.689 176.600 -0.002 0.000 1.048 30 K CA 0.715 57.000 56.287 -0.004 0.000 0.940 30 K CB 0.114 32.611 32.500 -0.004 0.000 0.729 30 K HN -0.011 nan 8.250 nan 0.000 0.451 31 K N 0.765 121.166 120.400 0.003 0.000 2.103 31 K HA -0.031 4.290 4.320 0.001 0.000 0.204 31 K C 1.934 178.539 176.600 0.008 0.000 1.052 31 K CA 0.943 57.233 56.287 0.005 0.000 0.945 31 K CB 0.093 32.598 32.500 0.008 0.000 0.722 31 K HN 0.060 nan 8.250 nan 0.000 0.443 32 I N 0.915 121.491 120.570 0.011 0.000 2.193 32 I HA -0.261 3.910 4.170 0.001 0.000 0.240 32 I C 2.027 178.150 176.117 0.010 0.000 1.084 32 I CA 0.494 61.805 61.300 0.018 0.000 1.365 32 I CB -0.191 37.824 38.000 0.026 0.000 1.064 32 I HN 0.105 nan 8.210 nan 0.000 0.410 33 I N 1.850 122.418 120.570 -0.004 0.000 2.113 33 I HA -0.372 3.799 4.170 0.001 0.000 0.242 33 I C 2.592 178.693 176.117 -0.025 0.000 1.057 33 I CA 2.147 63.431 61.300 -0.026 0.000 1.314 33 I CB -1.222 36.760 38.000 -0.031 0.000 1.022 33 I HN 0.428 nan 8.210 nan 0.000 0.408 34 K N 0.962 121.354 120.400 -0.014 0.000 2.217 34 K HA -0.083 4.237 4.320 0.001 0.000 0.202 34 K C 1.997 178.594 176.600 -0.005 0.000 1.051 34 K CA 1.274 57.553 56.287 -0.012 0.000 0.952 34 K CB -0.383 32.112 32.500 -0.008 0.000 0.736 34 K HN 0.295 nan 8.250 nan 0.000 0.453 35 I N 1.449 122.022 120.570 0.005 0.000 2.286 35 I HA -0.202 3.969 4.170 0.001 0.000 0.245 35 I C 2.200 178.330 176.117 0.022 0.000 1.104 35 I CA 0.926 62.236 61.300 0.016 0.000 1.397 35 I CB -0.243 37.772 38.000 0.025 0.000 1.072 35 I HN 0.118 nan 8.210 nan 0.000 0.417 36 L N 0.081 121.316 121.223 0.019 0.000 2.201 36 L HA -0.169 4.171 4.340 0.001 0.000 0.212 36 L C 2.531 179.379 176.870 -0.036 0.000 1.105 36 L CA 1.235 56.087 54.840 0.020 0.000 0.775 36 L CB -0.593 41.466 42.059 0.000 0.000 0.913 36 L HN 0.385 nan 8.230 nan 0.000 0.440 37 Q N -0.246 119.526 119.800 -0.046 0.000 2.096 37 Q HA -0.157 4.184 4.340 0.001 0.000 0.197 37 Q C 2.040 178.026 176.000 -0.024 0.000 0.964 37 Q CA 1.324 57.094 55.803 -0.054 0.000 0.838 37 Q CB -0.141 28.568 28.738 -0.048 0.000 0.906 37 Q HN 0.559 nan 8.270 nan 0.000 0.444 38 N N 0.677 119.372 118.700 -0.008 0.000 2.142 38 N HA -0.140 4.601 4.740 0.001 0.000 0.186 38 N C -0.265 175.253 175.510 0.012 0.000 1.023 38 N CA 1.206 54.258 53.050 0.002 0.000 0.852 38 N CB 0.318 38.808 38.487 0.005 0.000 0.998 38 N HN 0.020 nan 8.380 nan 0.000 0.424 39 D N -1.297 119.116 120.400 0.023 0.000 2.478 39 D HA 0.312 4.952 4.640 0.001 0.000 0.240 39 D C 0.199 176.540 176.300 0.068 0.000 1.364 39 D CA -0.503 53.520 54.000 0.039 0.000 0.987 39 D CB 1.141 41.961 40.800 0.035 0.000 1.328 39 D HN 0.181 nan 8.370 nan 0.000 0.584 40 G N 2.748 111.603 108.800 0.092 0.000 2.920 40 G HA2 -0.078 3.883 3.960 0.001 0.000 0.208 40 G HA3 -0.078 3.883 3.960 0.001 0.000 0.208 40 G C 1.138 176.173 174.900 0.226 0.000 1.159 40 G CA 0.131 45.349 45.100 0.195 0.000 0.784 40 G HN 0.336 nan 8.290 nan 0.000 0.535 41 K N 0.358 120.828 120.400 0.117 0.000 2.374 41 K HA 0.488 4.808 4.320 0.001 0.000 0.202 41 K C 1.070 177.701 176.600 0.051 0.000 1.040 41 K CA -0.136 56.192 56.287 0.068 0.000 1.085 41 K CB 0.419 32.947 32.500 0.047 0.000 0.873 41 K HN 0.124 nan 8.250 nan 0.000 0.539 42 A N 2.759 125.617 122.820 0.064 0.000 2.561 42 A HA 0.146 4.466 4.320 0.001 0.000 0.251 42 A C -2.196 175.415 177.584 0.044 0.000 1.062 42 A CA -0.712 51.355 52.037 0.050 0.000 0.761 42 A CB -0.545 18.487 19.000 0.054 0.000 0.986 42 A HN 0.118 nan 8.150 nan 0.000 0.510 43 P HA 0.237 nan 4.420 nan 0.000 0.274 43 P C 1.000 178.319 177.300 0.031 0.000 1.231 43 P CA -0.598 62.517 63.100 0.026 0.000 0.790 43 P CB 0.504 32.215 31.700 0.019 0.000 0.951 44 L N 1.096 122.339 121.223 0.034 0.000 1.990 44 L HA -0.219 4.122 4.340 0.001 0.000 0.213 44 L C 2.224 179.112 176.870 0.030 0.000 1.072 44 L CA 1.763 56.627 54.840 0.040 0.000 0.755 44 L CB -0.686 41.402 42.059 0.049 0.000 0.889 44 L HN 0.387 nan 8.230 nan 0.000 0.432 45 R N -0.367 120.147 120.500 0.022 0.000 2.397 45 R HA -0.184 4.157 4.340 0.001 0.000 0.213 45 R C 1.758 178.069 176.300 0.018 0.000 1.102 45 R CA 0.787 56.898 56.100 0.017 0.000 1.040 45 R CB -0.135 30.173 30.300 0.012 0.000 0.844 45 R HN 0.375 nan 8.270 nan 0.000 0.478 46 E N 0.742 120.955 120.200 0.022 0.000 2.256 46 E HA 0.043 4.393 4.350 0.001 0.000 0.198 46 E C 1.611 178.226 176.600 0.024 0.000 0.908 46 E CA 0.307 56.719 56.400 0.021 0.000 0.915 46 E CB 0.085 29.799 29.700 0.023 0.000 0.890 46 E HN 0.160 nan 8.360 nan 0.000 0.484 47 I N 0.406 120.994 120.570 0.030 0.000 2.194 47 I HA -0.261 3.909 4.170 0.001 0.000 0.246 47 I C 2.484 178.617 176.117 0.026 0.000 1.093 47 I CA 1.388 62.707 61.300 0.032 0.000 1.355 47 I CB -0.580 37.445 38.000 0.041 0.000 1.046 47 I HN 0.070 nan 8.210 nan 0.000 0.413 48 S N 0.508 116.223 115.700 0.025 0.000 2.345 48 S HA -0.209 4.262 4.470 0.001 0.000 0.220 48 S C 2.099 176.709 174.600 0.016 0.000 1.031 48 S CA 1.550 59.763 58.200 0.020 0.000 0.996 48 S CB -0.142 63.069 63.200 0.019 0.000 0.882 48 S HN 0.323 nan 8.310 nan 0.000 0.445 49 K N 0.512 120.921 120.400 0.015 0.000 1.987 49 K HA -0.131 4.190 4.320 0.001 0.000 0.216 49 K C 2.000 178.607 176.600 0.012 0.000 1.051 49 K CA 2.118 58.412 56.287 0.013 0.000 0.942 49 K CB -0.431 32.077 32.500 0.012 0.000 0.722 49 K HN 0.389 nan 8.250 nan 0.000 0.444 50 I N 0.162 120.740 120.570 0.014 0.000 2.099 50 I HA -0.250 3.920 4.170 0.001 0.000 0.239 50 I C 2.039 178.163 176.117 0.012 0.000 1.066 50 I CA 1.211 62.519 61.300 0.013 0.000 1.324 50 I CB -0.473 37.536 38.000 0.014 0.000 1.037 50 I HN 0.331 nan 8.210 nan 0.000 0.401 51 T N -0.692 113.871 114.554 0.015 0.000 2.753 51 T HA 0.281 4.632 4.350 0.001 0.000 0.309 51 T C 0.963 175.671 174.700 0.013 0.000 1.043 51 T CA 0.115 62.223 62.100 0.014 0.000 0.964 51 T CB 1.140 70.018 68.868 0.017 0.000 1.206 51 T HN 0.362 nan 8.240 nan 0.000 0.528 52 G N 0.192 108.999 108.800 0.012 0.000 3.126 52 G HA2 0.320 4.280 3.960 0.001 0.000 0.224 52 G HA3 0.320 4.280 3.960 0.001 0.000 0.224 52 G C 0.187 175.094 174.900 0.012 0.000 1.142 52 G CA -0.197 44.910 45.100 0.011 0.000 0.759 52 G HN 0.532 nan 8.290 nan 0.000 0.550 53 L N 1.154 122.386 121.223 0.016 0.000 2.399 53 L HA 0.608 4.949 4.340 0.001 0.000 0.266 53 L C 0.732 177.613 176.870 0.019 0.000 1.114 53 L CA -0.918 53.933 54.840 0.018 0.000 0.804 53 L CB 1.374 43.447 42.059 0.023 0.000 1.146 53 L HN 0.024 nan 8.230 nan 0.000 0.451 54 A N 1.286 124.117 122.820 0.017 0.000 2.409 54 A HA 0.183 4.504 4.320 0.001 0.000 0.267 54 A C 1.057 178.654 177.584 0.022 0.000 1.127 54 A CA -0.378 51.668 52.037 0.015 0.000 0.795 54 A CB 0.114 19.120 19.000 0.009 0.000 1.061 54 A HN 0.961 nan 8.150 nan 0.000 0.502 55 E N 1.533 121.745 120.200 0.021 0.000 2.271 55 E HA -0.317 4.033 4.350 0.001 0.000 0.209 55 E C 2.016 178.639 176.600 0.039 0.000 1.046 55 E CA 2.115 58.533 56.400 0.030 0.000 0.840 55 E CB -0.157 29.555 29.700 0.019 0.000 0.738 55 E HN 0.902 nan 8.360 nan 0.000 0.470 56 S N -0.189 115.518 115.700 0.013 0.000 2.414 56 S HA -0.127 4.343 4.470 0.001 0.000 0.227 56 S C 2.199 176.825 174.600 0.043 0.000 1.022 56 S CA 1.245 59.442 58.200 -0.004 0.000 0.958 56 S CB -0.484 62.693 63.200 -0.038 0.000 0.797 56 S HN 0.430 nan 8.310 nan 0.000 0.493 57 T N 1.112 115.692 114.554 0.042 0.000 2.812 57 T HA 0.085 4.436 4.350 0.001 0.000 0.264 57 T C 1.761 176.503 174.700 0.071 0.000 1.042 57 T CA 0.834 62.965 62.100 0.051 0.000 1.140 57 T CB -0.861 68.027 68.868 0.033 0.000 0.870 57 T HN 0.279 nan 8.240 nan 0.000 0.445 58 I N 2.080 122.692 120.570 0.070 0.000 2.087 58 I HA -0.292 3.878 4.170 0.001 0.000 0.240 58 I C 2.833 179.013 176.117 0.105 0.000 1.054 58 I CA 2.143 63.488 61.300 0.075 0.000 1.311 58 I CB -0.703 37.338 38.000 0.069 0.000 1.024 58 I HN 0.412 nan 8.210 nan 0.000 0.402 59 H N 0.447 119.528 119.070 0.018 0.000 2.387 59 H HA -0.185 4.371 4.556 0.001 0.000 0.299 59 H C 2.043 177.381 175.328 0.017 0.000 1.090 59 H CA 1.945 58.002 56.048 0.015 0.000 1.332 59 H CB 0.060 29.824 29.762 0.003 0.000 1.386 59 H HN 0.331 nan 8.280 nan 0.000 0.516 60 E N 1.516 121.883 120.200 0.279 0.000 2.031 60 E HA -0.171 4.179 4.350 0.001 0.000 0.193 60 E C 2.575 179.226 176.600 0.085 0.000 0.994 60 E CA 1.987 58.502 56.400 0.192 0.000 0.800 60 E CB -0.267 29.503 29.700 0.117 0.000 0.752 60 E HN 0.727 nan 8.360 nan 0.000 0.447 61 R N 0.106 120.643 120.500 0.062 0.000 2.148 61 R HA 0.028 4.369 4.340 0.001 0.000 0.227 61 R C 2.621 178.934 176.300 0.021 0.000 1.103 61 R CA 1.379 57.500 56.100 0.036 0.000 0.983 61 R CB -0.676 29.643 30.300 0.032 0.000 0.874 61 R HN 0.212 nan 8.270 nan 0.000 0.451 62 I N 1.188 121.764 120.570 0.010 0.000 2.226 62 I HA -0.234 3.937 4.170 0.001 0.000 0.245 62 I C 2.937 179.041 176.117 -0.022 0.000 1.100 62 I CA 1.314 62.617 61.300 0.004 0.000 1.374 62 I CB -0.288 37.705 38.000 -0.012 0.000 1.057 62 I HN 0.157 nan 8.210 nan 0.000 0.413 63 R N 1.775 122.219 120.500 -0.093 0.000 2.080 63 R HA -0.230 4.111 4.340 0.001 0.000 0.236 63 R C 2.345 178.640 176.300 -0.008 0.000 1.137 63 R CA 2.077 58.130 56.100 -0.077 0.000 0.943 63 R CB -0.167 30.094 30.300 -0.065 0.000 0.846 63 R HN 0.386 nan 8.270 nan 0.000 0.431 64 K N 0.208 120.613 120.400 0.008 0.000 2.365 64 K HA -0.048 4.272 4.320 0.001 0.000 0.197 64 K C 1.937 178.546 176.600 0.014 0.000 1.042 64 K CA 0.846 57.143 56.287 0.015 0.000 0.987 64 K CB -0.060 32.451 32.500 0.020 0.000 0.779 64 K HN 0.241 nan 8.250 nan 0.000 0.484 65 L N 1.102 122.335 121.223 0.016 0.000 2.131 65 L HA -0.107 4.234 4.340 0.001 0.000 0.210 65 L C 2.584 179.465 176.870 0.019 0.000 1.092 65 L CA 1.337 56.185 54.840 0.014 0.000 0.759 65 L CB -0.276 41.791 42.059 0.014 0.000 0.903 65 L HN 0.231 nan 8.230 nan 0.000 0.435 66 R N -0.482 120.039 120.500 0.036 0.000 2.093 66 R HA -0.080 4.260 4.340 0.001 0.000 0.224 66 R C 2.156 178.473 176.300 0.030 0.000 1.101 66 R CA 0.764 56.894 56.100 0.049 0.000 0.979 66 R CB -0.210 30.138 30.300 0.081 0.000 0.877 66 R HN 0.388 nan 8.270 nan 0.000 0.441 67 E N 1.211 121.423 120.200 0.021 0.000 2.049 67 E HA -0.197 4.153 4.350 0.001 0.000 0.198 67 E C 1.927 178.535 176.600 0.013 0.000 1.007 67 E CA 1.956 58.366 56.400 0.016 0.000 0.809 67 E CB -0.352 29.357 29.700 0.014 0.000 0.749 67 E HN 0.339 nan 8.360 nan 0.000 0.450 68 S N -0.327 115.379 115.700 0.011 0.000 2.603 68 S HA 0.116 4.586 4.470 0.001 0.000 0.229 68 S C 1.657 176.258 174.600 0.003 0.000 0.972 68 S CA 0.764 58.968 58.200 0.006 0.000 0.935 68 S CB -0.064 63.139 63.200 0.005 0.000 0.769 68 S HN 0.469 nan 8.310 nan 0.000 0.536 69 G N 0.418 109.220 108.800 0.005 0.000 2.189 69 G HA2 -0.332 3.628 3.960 0.001 0.000 0.267 69 G HA3 -0.332 3.628 3.960 0.001 0.000 0.267 69 G C 0.783 175.676 174.900 -0.012 0.000 0.975 69 G CA 0.359 45.459 45.100 -0.000 0.000 0.644 69 G HN 0.613 nan 8.290 nan 0.000 0.537 70 V N -0.179 119.728 119.914 -0.013 0.000 2.469 70 V HA -0.049 4.072 4.120 0.001 0.000 0.251 70 V C 1.409 177.475 176.094 -0.045 0.000 1.064 70 V CA 1.945 64.231 62.300 -0.023 0.000 1.066 70 V CB -0.227 31.586 31.823 -0.017 0.000 0.667 70 V HN 0.427 nan 8.190 nan 0.000 0.461 71 I N -0.126 120.414 120.570 -0.051 0.000 2.330 71 I HA 0.234 4.404 4.170 0.001 0.000 0.286 71 I C 0.982 177.059 176.117 -0.068 0.000 1.025 71 I CA -0.021 61.216 61.300 -0.105 0.000 1.197 71 I CB 1.253 39.179 38.000 -0.123 0.000 1.358 71 I HN -0.041 nan 8.210 nan 0.000 0.467 72 K N 4.899 125.252 120.400 -0.079 0.000 2.007 72 K HA 0.003 4.323 4.320 0.001 0.000 0.206 72 K C 0.189 176.781 176.600 -0.013 0.000 1.047 72 K CA 1.236 57.501 56.287 -0.037 0.000 0.937 72 K CB 0.150 32.626 32.500 -0.040 0.000 0.718 72 K HN 0.659 nan 8.250 nan 0.000 0.438 73 K N -1.426 118.945 120.400 -0.049 0.000 2.672 73 K HA 0.303 4.624 4.320 0.001 0.000 0.295 73 K C -1.414 175.155 176.600 -0.052 0.000 1.042 73 K CA -0.844 55.468 56.287 0.042 0.000 0.869 73 K CB 0.631 33.168 32.500 0.062 0.000 1.541 73 K HN -0.257 nan 8.250 nan 0.000 0.396 74 F N 0.204 120.146 119.950 -0.013 0.000 2.458 74 F HA 0.724 5.252 4.527 0.001 0.000 0.330 74 F C 0.288 176.083 175.800 -0.009 0.000 1.082 74 F CA -0.267 57.726 58.000 -0.011 0.000 0.995 74 F CB 2.471 41.464 39.000 -0.013 0.000 1.170 74 F HN 0.636 nan 8.300 nan 0.000 0.478 75 T N 1.110 115.751 114.554 0.146 0.000 2.889 75 T HA 0.729 5.079 4.350 0.001 0.000 0.315 75 T C -1.631 173.107 174.700 0.064 0.000 1.291 75 T CA -0.644 61.505 62.100 0.081 0.000 1.028 75 T CB 1.149 70.037 68.868 0.034 0.000 1.235 75 T HN 0.804 nan 8.240 nan 0.000 0.491 76 A N 3.715 126.563 122.820 0.046 0.000 2.260 76 A HA 0.689 5.009 4.320 0.001 0.000 0.308 76 A C -0.310 177.285 177.584 0.017 0.000 1.254 76 A CA -0.466 51.591 52.037 0.033 0.000 0.874 76 A CB -0.292 18.726 19.000 0.030 0.000 1.153 76 A HN 0.704 nan 8.150 nan 0.000 0.527 77 I N 4.064 124.641 120.570 0.012 0.000 2.452 77 I HA 0.140 4.310 4.170 0.001 0.000 0.287 77 I C 0.038 176.157 176.117 0.004 0.000 1.079 77 I CA 0.373 61.674 61.300 0.002 0.000 1.387 77 I CB 0.354 38.355 38.000 0.001 0.000 1.404 77 I HN 0.387 nan 8.210 nan 0.000 0.522 78 I N 4.480 125.048 120.570 -0.002 0.000 2.607 78 I HA 0.258 4.429 4.170 0.001 0.000 0.305 78 I C 0.041 176.161 176.117 0.004 0.000 0.995 78 I CA -0.776 60.528 61.300 0.006 0.000 1.148 78 I CB 1.450 39.456 38.000 0.011 0.000 1.323 78 I HN 0.430 nan 8.210 nan 0.000 0.461 79 D N 6.244 126.653 120.400 0.015 0.000 2.339 79 D HA 0.201 4.842 4.640 0.001 0.000 0.256 79 D C -1.673 174.651 176.300 0.040 0.000 1.214 79 D CA -1.731 52.280 54.000 0.019 0.000 0.877 79 D CB 1.528 42.340 40.800 0.020 0.000 1.111 79 D HN 0.166 nan 8.370 nan 0.000 0.478 80 P HA -0.159 nan 4.420 nan 0.000 0.215 80 P C 1.097 178.477 177.300 0.132 0.000 1.157 80 P CA 0.945 64.101 63.100 0.093 0.000 0.874 80 P CB 0.299 32.027 31.700 0.046 0.000 0.790 81 E N -0.542 119.701 120.200 0.072 0.000 2.160 81 E HA -0.175 4.176 4.350 0.001 0.000 0.195 81 E C 1.983 178.610 176.600 0.044 0.000 0.991 81 E CA 1.398 57.830 56.400 0.052 0.000 0.810 81 E CB -0.688 29.028 29.700 0.027 0.000 0.742 81 E HN 0.182 nan 8.360 nan 0.000 0.466 82 A N 0.370 123.218 122.820 0.048 0.000 2.125 82 A HA -0.100 4.221 4.320 0.001 0.000 0.219 82 A C 1.955 179.568 177.584 0.048 0.000 1.156 82 A CA 0.874 52.935 52.037 0.039 0.000 0.671 82 A CB -0.202 18.820 19.000 0.037 0.000 0.794 82 A HN 0.172 nan 8.150 nan 0.000 0.459 83 L N -1.756 119.520 121.223 0.089 0.000 3.014 83 L HA 0.339 4.680 4.340 0.001 0.000 0.263 83 L C 1.338 178.178 176.870 -0.051 0.000 1.207 83 L CA 0.406 55.299 54.840 0.088 0.000 1.017 83 L CB 0.367 42.573 42.059 0.245 0.000 1.360 83 L HN 0.457 nan 8.230 nan 0.000 0.560 84 G N -0.597 108.176 108.800 -0.045 0.000 2.143 84 G HA2 -0.341 3.620 3.960 0.001 0.000 0.248 84 G HA3 -0.341 3.620 3.960 0.001 0.000 0.248 84 G C -0.143 174.641 174.900 -0.193 0.000 0.991 84 G CA -0.209 44.814 45.100 -0.128 0.000 0.689 84 G HN 0.334 nan 8.290 nan 0.000 0.522 85 Y N 1.235 121.530 120.300 -0.009 0.000 2.535 85 Y HA 0.447 4.997 4.550 0.001 0.000 0.349 85 Y C 1.483 177.371 175.900 -0.021 0.000 0.992 85 Y CA 0.113 58.203 58.100 -0.017 0.000 1.248 85 Y CB 1.477 39.920 38.460 -0.028 0.000 1.124 85 Y HN 0.297 nan 8.280 nan 0.000 0.520 86 S N 2.052 117.805 115.700 0.088 0.000 2.559 86 S HA 0.227 4.697 4.470 0.001 0.000 0.226 86 S C 0.024 174.647 174.600 0.037 0.000 1.000 86 S CA -0.409 57.818 58.200 0.045 0.000 0.948 86 S CB 0.154 63.364 63.200 0.016 0.000 0.870 86 S HN 0.584 nan 8.310 nan 0.000 0.497 87 M N 2.083 121.714 119.600 0.053 0.000 2.393 87 M HA 0.783 5.264 4.480 0.001 0.000 0.316 87 M C -1.802 174.498 176.300 -0.001 0.000 1.087 87 M CA -1.018 54.298 55.300 0.026 0.000 0.937 87 M CB 1.993 34.612 32.600 0.032 0.000 1.668 87 M HN 0.234 nan 8.290 nan 0.000 0.438 88 L N 4.696 125.895 121.223 -0.039 0.000 2.476 88 L HA 1.000 5.340 4.340 0.001 0.000 0.269 88 L C -1.946 174.846 176.870 -0.129 0.000 0.965 88 L CA 0.020 54.793 54.840 -0.112 0.000 0.845 88 L CB 1.742 43.724 42.059 -0.128 0.000 1.259 88 L HN 0.932 nan 8.230 nan 0.000 0.403 89 A N 3.893 126.598 122.820 -0.190 0.000 2.454 89 A HA 0.840 5.161 4.320 0.001 0.000 0.302 89 A C -1.595 175.816 177.584 -0.289 0.000 1.079 89 A CA -0.438 51.518 52.037 -0.136 0.000 0.731 89 A CB 0.997 19.970 19.000 -0.045 0.000 1.299 89 A HN 0.555 nan 8.150 nan 0.000 0.413 90 F N 0.638 120.584 119.950 -0.007 0.000 2.420 90 F HA 0.555 5.082 4.527 0.001 0.000 0.342 90 F C 0.112 175.904 175.800 -0.013 0.000 1.113 90 F CA -0.117 57.878 58.000 -0.008 0.000 1.059 90 F CB 1.712 40.707 39.000 -0.009 0.000 1.128 90 F HN 0.286 nan 8.300 nan 0.000 0.475 91 I N 5.470 126.132 120.570 0.153 0.000 2.371 91 I HA 0.241 4.411 4.170 0.001 0.000 0.282 91 I C -0.767 175.380 176.117 0.049 0.000 1.031 91 I CA -0.350 60.997 61.300 0.079 0.000 1.180 91 I CB 0.678 38.704 38.000 0.044 0.000 1.336 91 I HN 0.350 nan 8.210 nan 0.000 0.467 92 L N 6.714 127.898 121.223 -0.065 0.000 2.367 92 L HA 0.416 4.757 4.340 0.001 0.000 0.275 92 L C -0.296 176.511 176.870 -0.106 0.000 1.129 92 L CA -0.557 54.154 54.840 -0.214 0.000 0.839 92 L CB 0.826 42.479 42.059 -0.676 0.000 1.133 92 L HN 0.264 nan 8.230 nan 0.000 0.453 93 V N 3.637 123.656 119.914 0.174 0.000 2.487 93 V HA 0.308 4.428 4.120 0.001 0.000 0.298 93 V C 0.039 176.380 176.094 0.412 0.000 1.028 93 V CA -0.926 61.547 62.300 0.287 0.000 0.860 93 V CB 1.822 33.753 31.823 0.180 0.000 0.991 93 V HN 0.637 nan 8.190 nan 0.000 0.427 94 K N 3.061 123.678 120.400 0.362 0.000 2.234 94 K HA 0.681 5.002 4.320 0.001 0.000 0.282 94 K C -1.062 175.608 176.600 0.117 0.000 1.039 94 K CA -0.332 56.054 56.287 0.165 0.000 0.928 94 K CB 1.792 34.304 32.500 0.020 0.000 1.039 94 K HN 0.450 nan 8.250 nan 0.000 0.470 95 V N 3.739 123.715 119.914 0.104 0.000 2.656 95 V HA 0.208 4.329 4.120 0.001 0.000 0.307 95 V C -0.149 175.896 176.094 -0.081 0.000 1.051 95 V CA -1.032 61.281 62.300 0.021 0.000 0.893 95 V CB 1.872 33.730 31.823 0.058 0.000 0.999 95 V HN 0.677 nan 8.190 nan 0.000 0.426 96 K N 2.836 123.155 120.400 -0.136 0.000 2.436 96 K HA 0.442 4.762 4.320 0.001 0.000 0.275 96 K C 0.378 176.811 176.600 -0.277 0.000 0.999 96 K CA -0.076 56.126 56.287 -0.142 0.000 0.980 96 K CB 0.795 33.233 32.500 -0.104 0.000 0.919 96 K HN 0.906 nan 8.250 nan 0.000 0.484 97 A N 2.664 125.397 122.820 -0.144 0.000 2.545 97 A HA 0.318 4.638 4.320 0.001 0.000 0.253 97 A C 1.043 178.531 177.584 -0.160 0.000 1.074 97 A CA 0.817 52.794 52.037 -0.099 0.000 0.760 97 A CB -0.595 18.421 19.000 0.026 0.000 1.005 97 A HN 1.044 nan 8.150 nan 0.000 0.506 98 G N 2.051 110.716 108.800 -0.225 0.000 2.159 98 G HA2 -0.163 3.798 3.960 0.001 0.000 0.227 98 G HA3 -0.163 3.798 3.960 0.001 0.000 0.227 98 G C 0.554 175.325 174.900 -0.215 0.000 0.986 98 G CA 0.414 45.433 45.100 -0.134 0.000 0.651 98 G HN 0.655 nan 8.290 nan 0.000 0.523 99 K N -0.517 119.598 120.400 -0.476 0.000 2.438 99 K HA 0.315 4.636 4.320 0.001 0.000 0.206 99 K C 1.537 177.995 176.600 -0.237 0.000 1.081 99 K CA -0.108 56.001 56.287 -0.297 0.000 1.053 99 K CB 0.123 32.480 32.500 -0.238 0.000 0.908 99 K HN 0.474 nan 8.250 nan 0.000 0.556 100 Y N 1.471 121.789 120.300 0.029 0.000 2.030 100 Y HA -0.278 4.273 4.550 0.001 0.000 0.274 100 Y C 2.596 178.515 175.900 0.031 0.000 1.153 100 Y CA 1.517 59.637 58.100 0.034 0.000 1.115 100 Y CB -0.694 37.785 38.460 0.032 0.000 0.969 100 Y HN -0.057 nan 8.280 nan 0.000 0.488 101 S N -0.095 115.723 115.700 0.198 0.000 2.380 101 S HA -0.265 4.205 4.470 0.001 0.000 0.229 101 S C 1.859 176.503 174.600 0.073 0.000 1.050 101 S CA 1.932 60.198 58.200 0.111 0.000 1.100 101 S CB -0.361 62.888 63.200 0.083 0.000 0.984 101 S HN 0.464 nan 8.310 nan 0.000 0.434 102 E N 0.061 120.291 120.200 0.050 0.000 2.230 102 E HA 0.014 4.365 4.350 0.001 0.000 0.192 102 E C 2.189 178.815 176.600 0.043 0.000 0.987 102 E CA 0.331 56.752 56.400 0.036 0.000 0.841 102 E CB -0.077 29.635 29.700 0.020 0.000 0.783 102 E HN 0.313 nan 8.360 nan 0.000 0.481 103 V N 1.614 121.554 119.914 0.045 0.000 2.295 103 V HA -0.258 3.862 4.120 0.001 0.000 0.246 103 V C 2.480 178.624 176.094 0.083 0.000 1.049 103 V CA 1.897 64.234 62.300 0.062 0.000 1.024 103 V CB -0.748 31.108 31.823 0.056 0.000 0.648 103 V HN 0.237 nan 8.190 nan 0.000 0.447 104 A N -0.458 122.417 122.820 0.092 0.000 1.908 104 A HA -0.241 4.079 4.320 0.001 0.000 0.218 104 A C 2.492 180.112 177.584 0.060 0.000 1.181 104 A CA 2.410 54.495 52.037 0.080 0.000 0.627 104 A CB -0.812 18.236 19.000 0.081 0.000 0.818 104 A HN 0.507 nan 8.150 nan 0.000 0.445 105 S N 0.170 115.901 115.700 0.052 0.000 2.359 105 S HA -0.208 4.262 4.470 0.001 0.000 0.224 105 S C 2.097 176.720 174.600 0.038 0.000 1.035 105 S CA 1.293 59.513 58.200 0.034 0.000 1.018 105 S CB -0.535 62.681 63.200 0.026 0.000 0.876 105 S HN 0.716 nan 8.310 nan 0.000 0.448 106 N N 1.459 120.195 118.700 0.061 0.000 2.061 106 N HA -0.094 4.647 4.740 0.001 0.000 0.193 106 N C 1.679 177.296 175.510 0.178 0.000 1.030 106 N CA 1.324 54.432 53.050 0.096 0.000 0.856 106 N CB -0.457 38.100 38.487 0.117 0.000 1.023 106 N HN 0.360 nan 8.380 nan 0.000 0.424 107 L N 0.575 121.901 121.223 0.172 0.000 2.046 107 L HA -0.119 4.222 4.340 0.001 0.000 0.208 107 L C 2.558 179.536 176.870 0.180 0.000 1.077 107 L CA 1.295 56.258 54.840 0.205 0.000 0.747 107 L CB -0.517 41.609 42.059 0.113 0.000 0.896 107 L HN 0.133 nan 8.230 nan 0.000 0.432 108 A N -0.366 122.502 122.820 0.081 0.000 1.972 108 A HA -0.241 4.079 4.320 0.001 0.000 0.219 108 A C 2.367 179.963 177.584 0.020 0.000 1.169 108 A CA 1.670 53.724 52.037 0.027 0.000 0.635 108 A CB -0.418 18.579 19.000 -0.004 0.000 0.810 108 A HN 0.299 nan 8.150 nan 0.000 0.446 109 K N -1.216 119.182 120.400 -0.004 0.000 2.032 109 K HA -0.141 4.179 4.320 0.001 0.000 0.209 109 K C -0.371 176.153 176.600 -0.126 0.000 1.048 109 K CA 0.909 57.126 56.287 -0.115 0.000 0.927 109 K CB -0.273 32.081 32.500 -0.245 0.000 0.712 109 K HN 0.548 nan 8.250 nan 0.000 0.441 110 Y N 1.037 121.361 120.300 0.040 0.000 2.632 110 Y HA -0.001 4.550 4.550 0.001 0.000 0.329 110 Y C -1.614 174.281 175.900 -0.008 0.000 1.174 110 Y CA -1.910 56.228 58.100 0.063 0.000 1.469 110 Y CB 0.408 38.948 38.460 0.133 0.000 1.242 110 Y HN 0.204 nan 8.280 nan 0.000 0.540 111 P HA -0.060 nan 4.420 nan 0.000 0.229 111 P C 0.640 177.918 177.300 -0.036 0.000 1.160 111 P CA 0.908 64.030 63.100 0.036 0.000 0.777 111 P CB 0.431 32.160 31.700 0.049 0.000 0.814 112 E N -0.292 119.873 120.200 -0.058 0.000 2.208 112 E HA 0.005 4.355 4.350 0.001 0.000 0.193 112 E C 0.698 177.100 176.600 -0.330 0.000 0.988 112 E CA 0.344 56.587 56.400 -0.261 0.000 0.828 112 E CB -0.546 28.823 29.700 -0.552 0.000 0.763 112 E HN 0.273 nan 8.360 nan 0.000 0.478 113 I N 1.090 121.512 120.570 -0.248 0.000 2.406 113 I HA -0.065 4.106 4.170 0.001 0.000 0.293 113 I C 0.924 176.958 176.117 -0.139 0.000 1.101 113 I CA -0.007 61.183 61.300 -0.184 0.000 1.334 113 I CB 0.890 38.843 38.000 -0.078 0.000 1.421 113 I HN -0.036 nan 8.210 nan 0.000 0.513 114 V N 6.159 125.973 119.914 -0.167 0.000 2.825 114 V HA 0.093 4.214 4.120 0.001 0.000 0.246 114 V C 0.667 176.685 176.094 -0.126 0.000 1.068 114 V CA 1.194 63.406 62.300 -0.147 0.000 1.088 114 V CB 0.114 31.832 31.823 -0.176 0.000 0.733 114 V HN 0.691 nan 8.190 nan 0.000 0.468 115 E N -1.158 118.967 120.200 -0.126 0.000 2.317 115 E HA 0.634 4.985 4.350 0.001 0.000 0.270 115 E C -1.589 174.881 176.600 -0.216 0.000 0.885 115 E CA -0.397 55.889 56.400 -0.189 0.000 0.760 115 E CB 2.966 32.654 29.700 -0.021 0.000 1.227 115 E HN -0.029 nan 8.360 nan 0.000 0.434 116 V N 2.816 122.479 119.914 -0.419 0.000 2.567 116 V HA 0.361 4.482 4.120 0.001 0.000 0.298 116 V C -1.607 174.237 176.094 -0.418 0.000 1.047 116 V CA -0.855 61.297 62.300 -0.247 0.000 0.880 116 V CB 0.617 32.368 31.823 -0.120 0.000 1.009 116 V HN 0.595 nan 8.190 nan 0.000 0.429 117 Y N 1.535 121.865 120.300 0.050 0.000 2.391 117 Y HA 0.523 5.073 4.550 0.001 0.000 0.341 117 Y C 0.267 176.191 175.900 0.040 0.000 0.965 117 Y CA -0.711 57.412 58.100 0.038 0.000 1.067 117 Y CB 1.933 40.414 38.460 0.034 0.000 1.199 117 Y HN 0.611 nan 8.280 nan 0.000 0.450 118 E N 2.100 122.399 120.200 0.165 0.000 2.289 118 E HA 0.410 4.761 4.350 0.001 0.000 0.278 118 E C -0.775 175.867 176.600 0.070 0.000 1.032 118 E CA -0.297 56.159 56.400 0.092 0.000 0.854 118 E CB 0.824 30.537 29.700 0.022 0.000 1.046 118 E HN 0.726 nan 8.360 nan 0.000 0.409 119 T N 0.355 114.938 114.554 0.048 0.000 2.906 119 T HA 0.364 4.714 4.350 0.001 0.000 0.295 119 T C 0.240 174.941 174.700 0.001 0.000 1.061 119 T CA -0.913 61.203 62.100 0.027 0.000 1.000 119 T CB 1.435 70.332 68.868 0.047 0.000 1.103 119 T HN 0.461 nan 8.240 nan 0.000 0.486 120 T N -0.422 114.124 114.554 -0.013 0.000 2.748 120 T HA 0.587 4.937 4.350 0.001 0.000 0.304 120 T C 0.921 175.625 174.700 0.007 0.000 1.041 120 T CA 0.403 62.493 62.100 -0.016 0.000 1.033 120 T CB -0.095 68.760 68.868 -0.022 0.000 0.995 120 T HN 2.284 nan 8.240 nan 0.000 0.536 121 G N 0.912 109.715 108.800 0.005 0.000 2.479 121 G HA2 -0.052 3.908 3.960 0.001 0.000 0.686 121 G HA3 -0.052 3.908 3.960 0.001 0.000 0.686 121 G C -0.015 174.890 174.900 0.008 0.000 1.295 121 G CA 0.266 45.376 45.100 0.016 0.000 0.922 121 G HN 0.878 nan 8.290 nan 0.000 0.582 122 D N -1.062 119.329 120.400 -0.015 0.000 2.149 122 D HA -0.046 4.595 4.640 0.001 0.000 0.198 122 D C 0.884 177.060 176.300 -0.206 0.000 0.990 122 D CA 1.433 55.364 54.000 -0.115 0.000 0.839 122 D CB -0.076 40.628 40.800 -0.160 0.000 0.948 122 D HN 0.429 nan 8.370 nan 0.000 0.460 123 Y N 0.121 120.431 120.300 0.016 0.000 2.307 123 Y HA 0.216 4.766 4.550 0.001 0.000 0.324 123 Y C 1.344 177.273 175.900 0.049 0.000 1.238 123 Y CA -0.212 57.911 58.100 0.037 0.000 1.280 123 Y CB 1.262 39.736 38.460 0.023 0.000 1.248 123 Y HN -0.112 nan 8.280 nan 0.000 0.508 124 D N 0.509 121.067 120.400 0.264 0.000 2.455 124 D HA 0.122 4.762 4.640 0.001 0.000 0.228 124 D C -0.011 176.399 176.300 0.183 0.000 1.070 124 D CA 0.889 55.006 54.000 0.195 0.000 0.881 124 D CB 0.687 41.652 40.800 0.275 0.000 1.087 124 D HN 0.355 nan 8.370 nan 0.000 0.498 125 M N 1.023 120.750 119.600 0.210 0.000 2.572 125 M HA 0.415 4.896 4.480 0.001 0.000 0.299 125 M C -0.890 175.510 176.300 0.166 0.000 1.205 125 M CA -0.839 54.568 55.300 0.179 0.000 0.876 125 M CB 3.175 35.877 32.600 0.169 0.000 1.728 125 M HN -0.410 nan 8.290 nan 0.000 0.458 126 V N 2.553 122.582 119.914 0.191 0.000 2.444 126 V HA 0.562 4.682 4.120 0.001 0.000 0.294 126 V C -0.566 175.682 176.094 0.257 0.000 1.022 126 V CA -0.684 61.743 62.300 0.212 0.000 0.850 126 V CB 2.263 34.218 31.823 0.221 0.000 0.992 126 V HN 0.676 nan 8.190 nan 0.000 0.426 127 V N 4.930 124.962 119.914 0.197 0.000 2.555 127 V HA 0.511 4.631 4.120 0.001 0.000 0.302 127 V C -0.180 175.959 176.094 0.075 0.000 1.038 127 V CA -0.911 61.454 62.300 0.109 0.000 0.887 127 V CB 2.135 33.984 31.823 0.044 0.000 0.991 127 V HN 0.846 nan 8.190 nan 0.000 0.434 128 K N 5.022 125.403 120.400 -0.030 0.000 2.367 128 K HA 0.508 4.829 4.320 0.001 0.000 0.263 128 K C -1.221 175.227 176.600 -0.254 0.000 1.000 128 K CA -0.451 55.684 56.287 -0.253 0.000 0.891 128 K CB 0.900 33.250 32.500 -0.250 0.000 1.117 128 K HN 0.478 nan 8.250 nan 0.000 0.443 129 I N 4.942 125.338 120.570 -0.289 0.000 2.378 129 I HA 0.373 4.543 4.170 0.001 0.000 0.291 129 I C -0.884 175.067 176.117 -0.277 0.000 0.992 129 I CA -0.866 60.259 61.300 -0.292 0.000 1.154 129 I CB 1.311 39.153 38.000 -0.264 0.000 1.315 129 I HN 0.726 nan 8.210 nan 0.000 0.448 130 R N 4.999 125.331 120.500 -0.281 0.000 2.387 130 R HA 0.589 4.929 4.340 0.001 0.000 0.314 130 R C -0.312 175.954 176.300 -0.057 0.000 0.958 130 R CA -0.499 55.487 56.100 -0.191 0.000 0.846 130 R CB 1.931 32.059 30.300 -0.288 0.000 1.147 130 R HN 0.735 nan 8.270 nan 0.000 0.447 131 T N -1.820 112.784 114.554 0.085 0.000 2.864 131 T HA 0.323 4.674 4.350 0.001 0.000 0.289 131 T C 0.826 175.643 174.700 0.196 0.000 1.082 131 T CA -1.067 61.152 62.100 0.199 0.000 1.009 131 T CB 2.052 71.011 68.868 0.151 0.000 1.234 131 T HN 0.333 nan 8.240 nan 0.000 0.526 132 K N 0.904 121.354 120.400 0.084 0.000 2.155 132 K HA 0.040 4.361 4.320 0.001 0.000 0.203 132 K C 0.356 176.963 176.600 0.013 0.000 1.052 132 K CA 1.369 57.640 56.287 -0.027 0.000 0.948 132 K CB -0.274 32.168 32.500 -0.098 0.000 0.728 132 K HN 0.801 nan 8.250 nan 0.000 0.448 133 N N -3.044 115.681 118.700 0.041 0.000 3.373 133 N HA 0.019 4.759 4.740 0.001 0.000 0.275 133 N C 0.177 175.713 175.510 0.044 0.000 1.489 133 N CA -0.364 52.705 53.050 0.032 0.000 0.872 133 N CB 0.355 38.849 38.487 0.013 0.000 1.555 133 N HN -0.310 nan 8.380 nan 0.000 0.500 134 S N -0.457 115.260 115.700 0.029 0.000 2.387 134 S HA -0.219 4.252 4.470 0.001 0.000 0.230 134 S C 1.265 175.883 174.600 0.030 0.000 1.035 134 S CA 1.643 59.860 58.200 0.028 0.000 1.014 134 S CB -0.493 62.717 63.200 0.016 0.000 0.836 134 S HN 0.648 nan 8.310 nan 0.000 0.466 135 E N 1.179 121.391 120.200 0.020 0.000 2.012 135 E HA -0.193 4.158 4.350 0.001 0.000 0.197 135 E C 2.238 178.847 176.600 0.015 0.000 1.007 135 E CA 1.119 57.524 56.400 0.008 0.000 0.816 135 E CB -0.129 29.570 29.700 -0.002 0.000 0.762 135 E HN 0.467 nan 8.360 nan 0.000 0.451 136 E N 0.218 120.443 120.200 0.043 0.000 2.086 136 E HA -0.267 4.083 4.350 0.001 0.000 0.205 136 E C 2.261 178.981 176.600 0.199 0.000 1.027 136 E CA 1.422 57.885 56.400 0.105 0.000 0.830 136 E CB -0.280 29.539 29.700 0.197 0.000 0.751 136 E HN 0.184 nan 8.360 nan 0.000 0.456 137 L N 1.782 123.108 121.223 0.171 0.000 1.990 137 L HA -0.259 4.081 4.340 0.001 0.000 0.213 137 L C 1.997 178.948 176.870 0.134 0.000 1.072 137 L CA 2.437 57.382 54.840 0.174 0.000 0.755 137 L CB -0.771 41.338 42.059 0.082 0.000 0.889 137 L HN 0.088 nan 8.230 nan 0.000 0.432 138 N N -0.798 117.936 118.700 0.056 0.000 2.223 138 N HA -0.200 4.541 4.740 0.001 0.000 0.185 138 N C 1.554 177.046 175.510 -0.031 0.000 1.016 138 N CA 1.705 54.763 53.050 0.014 0.000 0.863 138 N CB -0.232 38.254 38.487 -0.001 0.000 0.983 138 N HN 0.586 nan 8.380 nan 0.000 0.429 139 N N -1.086 117.564 118.700 -0.084 0.000 2.058 139 N HA -0.118 4.622 4.740 0.001 0.000 0.191 139 N C 1.119 176.431 175.510 -0.330 0.000 1.037 139 N CA 1.461 54.370 53.050 -0.236 0.000 0.848 139 N CB -0.246 38.019 38.487 -0.369 0.000 1.021 139 N HN 0.189 nan 8.380 nan 0.000 0.422 140 F N 1.226 121.111 119.950 -0.108 0.000 2.102 140 F HA -0.096 4.431 4.527 0.001 0.000 0.298 140 F C 2.163 177.877 175.800 -0.143 0.000 1.105 140 F CA 0.806 58.696 58.000 -0.183 0.000 1.239 140 F CB -0.462 38.426 39.000 -0.186 0.000 0.991 140 F HN 0.012 nan 8.300 nan 0.000 0.474 141 L N -0.326 120.942 121.223 0.076 0.000 2.042 141 L HA -0.262 4.079 4.340 0.001 0.000 0.210 141 L C 2.203 179.073 176.870 0.000 0.000 1.076 141 L CA 1.340 56.202 54.840 0.037 0.000 0.749 141 L CB -0.592 41.487 42.059 0.033 0.000 0.893 141 L HN 0.164 nan 8.230 nan 0.000 0.432 142 D N -0.239 120.141 120.400 -0.032 0.000 2.117 142 D HA -0.174 4.467 4.640 0.001 0.000 0.197 142 D C 2.158 178.430 176.300 -0.047 0.000 0.987 142 D CA 1.083 55.058 54.000 -0.042 0.000 0.829 142 D CB 0.104 40.868 40.800 -0.060 0.000 0.961 142 D HN 0.133 nan 8.370 nan 0.000 0.460 143 L N 1.207 122.374 121.223 -0.093 0.000 2.131 143 L HA -0.137 4.203 4.340 0.001 0.000 0.210 143 L C 2.237 179.095 176.870 -0.021 0.000 1.092 143 L CA 0.913 55.705 54.840 -0.080 0.000 0.759 143 L CB -0.742 41.192 42.059 -0.209 0.000 0.903 143 L HN 0.082 nan 8.230 nan 0.000 0.435 144 I N -0.926 119.634 120.570 -0.016 0.000 2.353 144 I HA -0.067 4.103 4.170 0.001 0.000 0.248 144 I C 2.546 178.684 176.117 0.035 0.000 1.119 144 I CA 1.168 62.484 61.300 0.026 0.000 1.417 144 I CB -2.086 35.935 38.000 0.036 0.000 1.078 144 I HN 0.233 nan 8.210 nan 0.000 0.421 145 G N 0.334 109.148 108.800 0.023 0.000 2.462 145 G HA2 -0.193 3.767 3.960 0.001 0.000 0.220 145 G HA3 -0.193 3.767 3.960 0.001 0.000 0.220 145 G C 1.598 176.511 174.900 0.023 0.000 1.121 145 G CA 0.926 46.040 45.100 0.024 0.000 0.758 145 G HN 0.443 nan 8.290 nan 0.000 0.559 146 S N 0.203 115.916 115.700 0.023 0.000 2.540 146 S HA 0.276 4.747 4.470 0.001 0.000 0.218 146 S C 0.573 175.195 174.600 0.037 0.000 0.977 146 S CA -0.574 57.641 58.200 0.025 0.000 0.918 146 S CB 0.268 63.480 63.200 0.021 0.000 0.806 146 S HN 0.145 nan 8.310 nan 0.000 0.496 147 I N 4.782 125.380 120.570 0.048 0.000 2.662 147 I HA 0.127 4.297 4.170 0.001 0.000 0.285 147 I C -2.242 173.894 176.117 0.032 0.000 1.161 147 I CA -2.820 58.512 61.300 0.053 0.000 1.415 147 I CB -0.768 37.273 38.000 0.069 0.000 1.385 147 I HN -0.016 nan 8.210 nan 0.000 0.552 148 P HA 0.182 nan 4.420 nan 0.000 0.271 148 P C 0.769 178.065 177.300 -0.005 0.000 1.220 148 P CA 0.334 63.439 63.100 0.008 0.000 0.768 148 P CB 1.153 32.855 31.700 0.005 0.000 0.848 149 G N 1.556 110.347 108.800 -0.016 0.000 2.195 149 G HA2 -0.179 3.781 3.960 0.001 0.000 0.224 149 G HA3 -0.179 3.781 3.960 0.001 0.000 0.224 149 G C -0.132 174.751 174.900 -0.028 0.000 0.990 149 G CA -0.240 44.835 45.100 -0.042 0.000 0.639 149 G HN 0.525 nan 8.290 nan 0.000 0.514 150 V N 1.318 121.235 119.914 0.006 0.000 2.498 150 V HA 0.481 4.602 4.120 0.001 0.000 0.279 150 V C 0.704 176.817 176.094 0.032 0.000 1.048 150 V CA 0.252 62.572 62.300 0.032 0.000 0.967 150 V CB 1.414 33.267 31.823 0.050 0.000 0.988 150 V HN 0.403 nan 8.190 nan 0.000 0.473 151 E N 3.403 123.630 120.200 0.044 0.000 2.887 151 E HA 0.491 4.841 4.350 0.001 0.000 0.206 151 E C 0.414 177.049 176.600 0.060 0.000 0.983 151 E CA 0.028 56.449 56.400 0.036 0.000 1.141 151 E CB 1.272 30.979 29.700 0.012 0.000 1.061 151 E HN 0.931 nan 8.360 nan 0.000 0.468 152 G N 1.373 110.231 108.800 0.096 0.000 2.435 152 G HA2 0.041 4.002 3.960 0.001 0.000 0.603 152 G HA3 0.041 4.002 3.960 0.001 0.000 0.603 152 G C -0.451 174.590 174.900 0.235 0.000 1.496 152 G CA -0.512 44.674 45.100 0.143 0.000 0.896 152 G HN 0.072 nan 8.290 nan 0.000 0.657 153 T N -1.120 113.563 114.554 0.214 0.000 2.906 153 T HA 0.787 5.138 4.350 0.001 0.000 0.295 153 T C -0.780 174.021 174.700 0.169 0.000 1.075 153 T CA -0.667 61.552 62.100 0.198 0.000 1.005 153 T CB 2.292 71.224 68.868 0.107 0.000 1.136 153 T HN 1.444 nan 8.240 nan 0.000 0.498 154 H N 0.365 119.386 119.070 -0.081 0.000 3.013 154 H HA 0.539 5.096 4.556 0.000 0.000 0.326 154 H C -0.915 174.345 175.328 -0.115 0.000 0.973 154 H CA -0.417 55.561 56.048 -0.117 0.000 1.369 154 H CB 1.315 30.907 29.762 -0.282 0.000 1.598 154 H HN 0.772 nan 8.280 nan 0.000 0.518 155 T N 6.291 120.852 114.554 0.012 0.000 2.867 155 T HA 0.379 4.730 4.350 0.001 0.000 0.282 155 T C -0.168 174.589 174.700 0.095 0.000 1.000 155 T CA -0.652 61.484 62.100 0.060 0.000 1.042 155 T CB 0.881 69.763 68.868 0.023 0.000 0.973 155 T HN 0.519 nan 8.240 nan 0.000 0.465 156 M N 3.530 123.216 119.600 0.144 0.000 2.190 156 M HA 0.461 4.941 4.480 0.001 0.000 0.312 156 M C -1.096 175.289 176.300 0.141 0.000 0.990 156 M CA -0.869 54.521 55.300 0.149 0.000 0.927 156 M CB 1.557 34.260 32.600 0.171 0.000 1.571 156 M HN 0.336 nan 8.290 nan 0.000 0.427 157 I N 3.055 123.680 120.570 0.091 0.000 2.395 157 I HA 0.157 4.328 4.170 0.001 0.000 0.289 157 I C 0.004 176.173 176.117 0.087 0.000 1.023 157 I CA -0.238 61.102 61.300 0.067 0.000 1.350 157 I CB 1.289 39.312 38.000 0.038 0.000 1.409 157 I HN 0.373 nan 8.210 nan 0.000 0.507 158 V N 7.983 127.947 119.914 0.083 0.000 2.415 158 V HA 0.058 4.178 4.120 0.001 0.000 0.267 158 V C 1.206 177.330 176.094 0.050 0.000 1.042 158 V CA 0.089 62.446 62.300 0.095 0.000 1.000 158 V CB 0.364 32.233 31.823 0.076 0.000 1.015 158 V HN 0.647 nan 8.190 nan 0.000 0.478 159 L N 3.788 125.042 121.223 0.052 0.000 2.209 159 L HA 0.206 4.546 4.340 0.001 0.000 0.207 159 L C 1.089 177.959 176.870 -0.000 0.000 1.094 159 L CA 1.109 55.966 54.840 0.028 0.000 0.790 159 L CB -0.055 42.026 42.059 0.037 0.000 0.932 159 L HN 0.469 nan 8.230 nan 0.000 0.447 160 K N -0.608 119.788 120.400 -0.006 0.000 2.525 160 K HA 0.330 4.650 4.320 0.001 0.000 0.254 160 K C -1.163 175.364 176.600 -0.121 0.000 0.934 160 K CA -0.369 55.849 56.287 -0.115 0.000 0.802 160 K CB 2.480 34.835 32.500 -0.242 0.000 1.295 160 K HN -0.295 nan 8.250 nan 0.000 0.433 161 T N 3.065 117.528 114.554 -0.152 0.000 2.811 161 T HA 0.192 4.543 4.350 0.001 0.000 0.309 161 T C 0.857 175.469 174.700 -0.148 0.000 1.005 161 T CA -0.407 61.645 62.100 -0.081 0.000 0.955 161 T CB 0.056 68.902 68.868 -0.036 0.000 0.970 161 T HN 0.436 nan 8.240 nan 0.000 0.496 162 H N 2.284 121.369 119.070 0.025 0.000 2.448 162 H HA 0.205 4.761 4.556 0.001 0.000 0.292 162 H C 0.910 176.246 175.328 0.013 0.000 1.035 162 H CA 0.714 56.771 56.048 0.016 0.000 1.349 162 H CB 0.653 30.422 29.762 0.012 0.000 1.425 162 H HN 0.387 nan 8.280 nan 0.000 0.539 163 K N 0.191 120.662 120.400 0.118 0.000 2.557 163 K HA 0.139 4.460 4.320 0.001 0.000 0.257 163 K C -1.561 175.072 176.600 0.055 0.000 0.933 163 K CA -0.334 55.995 56.287 0.071 0.000 0.820 163 K CB 2.432 34.971 32.500 0.065 0.000 1.330 163 K HN 0.041 nan 8.250 nan 0.000 0.432 164 E N 3.284 123.506 120.200 0.036 0.000 3.074 164 E HA 0.132 4.482 4.350 0.001 0.000 0.287 164 E C -1.696 174.916 176.600 0.020 0.000 1.194 164 E CA -0.204 56.215 56.400 0.032 0.000 0.836 164 E CB 1.549 31.265 29.700 0.025 0.000 1.468 164 E HN 0.548 nan 8.360 nan 0.000 0.383 165 T N -0.193 114.372 114.554 0.018 0.000 2.945 165 T HA 0.305 4.656 4.350 0.001 0.000 0.286 165 T C 1.101 175.804 174.700 0.006 0.000 1.025 165 T CA -0.048 62.057 62.100 0.009 0.000 1.039 165 T CB 1.477 70.348 68.868 0.005 0.000 1.068 165 T HN 0.352 nan 8.240 nan 0.000 0.497 166 T N -0.171 114.381 114.554 -0.002 0.000 3.054 166 T HA 0.337 4.687 4.350 0.001 0.000 0.255 166 T C 0.254 174.944 174.700 -0.017 0.000 1.035 166 T CA -0.195 61.901 62.100 -0.006 0.000 0.941 166 T CB -0.057 68.802 68.868 -0.014 0.000 1.026 166 T HN 0.604 nan 8.240 nan 0.000 0.533 167 E N 2.006 122.197 120.200 -0.016 0.000 2.180 167 E HA 0.392 4.742 4.350 0.001 0.000 0.283 167 E C -0.494 176.095 176.600 -0.018 0.000 1.061 167 E CA -0.408 55.979 56.400 -0.022 0.000 0.861 167 E CB 0.903 30.593 29.700 -0.018 0.000 1.056 167 E HN 0.471 nan 8.360 nan 0.000 0.407 168 L N 5.492 126.702 121.223 -0.022 0.000 2.439 168 L HA 0.258 4.599 4.340 0.001 0.000 0.269 168 L C -1.666 175.193 176.870 -0.018 0.000 1.179 168 L CA -1.823 53.005 54.840 -0.019 0.000 0.828 168 L CB -0.230 41.816 42.059 -0.021 0.000 1.106 168 L HN 0.364 nan 8.230 nan 0.000 0.467 169 P HA 0.253 nan 4.420 nan 0.000 0.274 169 P C -0.731 176.561 177.300 -0.014 0.000 1.231 169 P CA -0.224 62.867 63.100 -0.013 0.000 0.790 169 P CB 1.460 33.153 31.700 -0.013 0.000 0.951 170 I N 0.000 120.563 120.570 -0.012 0.000 2.984 170 I HA 0.000 4.170 4.170 0.001 0.000 0.288 170 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 170 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494