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 1zth_1_D DATA FIRST_RESID 2 DATA SEQUENCE KDLKKIESYL DKLRIKEKDG EERKIYAEVL DGRTLKTLYK LSAKGYITAX DATA SEQUENCE GGVISTGKEA NVFYADGVFD GKPVAXAVKI YRIXXXXXXX XDEYLYGDER DATA SEQUENCE FDXXXXXXKE KVFIWTEKEF RNLERAKEAG VSVPQPYTYX KNVLLXEFIG DATA SEQUENCE EDELPAPTLV ELGRELKELD VEGIFNDVVE NVKRLYQEAE LVHADLSEYN DATA SEQUENCE IXYIDKVYFI DXGQAVTLRH PXAESYLERD VRNIIRFFSK YGVKADFEEX DATA SEQUENCE LKEVKG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.695 176.600 0.158 0.000 0.988 2 K CA 0.000 56.358 56.287 0.119 0.000 0.838 2 K CB 0.000 32.566 32.500 0.111 0.000 1.064 3 D N 4.193 124.655 120.400 0.103 0.000 2.455 3 D HA 0.188 4.828 4.640 0.001 0.000 0.234 3 D C -0.230 176.099 176.300 0.048 0.000 1.224 3 D CA -0.100 53.975 54.000 0.126 0.000 0.999 3 D CB 0.026 40.884 40.800 0.096 0.000 1.072 3 D HN 0.361 nan 8.370 nan 0.000 0.514 4 L N 3.447 124.627 121.223 -0.071 0.000 2.525 4 L HA 0.027 4.368 4.340 0.001 0.000 0.278 4 L C 1.733 178.529 176.870 -0.123 0.000 1.218 4 L CA -0.154 54.500 54.840 -0.310 0.000 0.878 4 L CB 0.579 42.061 42.059 -0.962 0.000 1.127 4 L HN 0.237 nan 8.230 nan 0.000 0.492 5 K N 1.491 121.835 120.400 -0.093 0.000 2.211 5 K HA 0.119 4.439 4.320 0.001 0.000 0.201 5 K C 0.139 176.742 176.600 0.005 0.000 1.052 5 K CA 0.861 57.141 56.287 -0.011 0.000 0.973 5 K CB 0.161 32.652 32.500 -0.015 0.000 0.766 5 K HN 0.358 nan 8.250 nan 0.000 0.466 6 K N 1.418 121.790 120.400 -0.046 0.000 2.185 6 K HA 0.221 4.541 4.320 0.001 0.000 0.269 6 K C 1.279 177.900 176.600 0.035 0.000 0.987 6 K CA -0.488 55.792 56.287 -0.012 0.000 0.865 6 K CB 1.428 33.901 32.500 -0.044 0.000 1.090 6 K HN -0.250 nan 8.250 nan 0.000 0.450 7 I N 2.177 122.809 120.570 0.103 0.000 2.264 7 I HA -0.259 3.912 4.170 0.001 0.000 0.248 7 I C 1.412 177.591 176.117 0.104 0.000 1.111 7 I CA 1.525 62.926 61.300 0.168 0.000 1.382 7 I CB -0.644 37.420 38.000 0.106 0.000 1.060 7 I HN 0.585 nan 8.210 nan 0.000 0.418 8 E N 0.542 120.758 120.200 0.027 0.000 2.204 8 E HA -0.118 4.233 4.350 0.001 0.000 0.195 8 E C 2.336 178.900 176.600 -0.060 0.000 0.990 8 E CA 1.096 57.488 56.400 -0.013 0.000 0.821 8 E CB -0.295 29.392 29.700 -0.022 0.000 0.750 8 E HN 0.344 nan 8.360 nan 0.000 0.477 9 S N -0.224 115.409 115.700 -0.112 0.000 2.387 9 S HA -0.094 4.377 4.470 0.001 0.000 0.226 9 S C 1.482 175.910 174.600 -0.287 0.000 1.026 9 S CA 0.725 58.788 58.200 -0.228 0.000 0.972 9 S CB -0.294 62.716 63.200 -0.317 0.000 0.814 9 S HN 0.293 nan 8.310 nan 0.000 0.477 10 Y N 2.112 122.300 120.300 -0.187 0.000 2.163 10 Y HA 0.008 4.559 4.550 0.002 0.000 0.288 10 Y C 2.174 177.949 175.900 -0.208 0.000 1.136 10 Y CA 0.638 58.600 58.100 -0.230 0.000 1.147 10 Y CB -0.716 37.670 38.460 -0.123 0.000 0.987 10 Y HN 0.140 nan 8.280 nan 0.000 0.509 11 L N -0.332 120.890 121.223 -0.001 0.000 2.042 11 L HA -0.273 4.068 4.340 0.001 0.000 0.210 11 L C 1.915 178.704 176.870 -0.135 0.000 1.076 11 L CA 1.501 56.274 54.840 -0.111 0.000 0.749 11 L CB -0.673 41.323 42.059 -0.105 0.000 0.893 11 L HN 0.238 nan 8.230 nan 0.000 0.432 12 D N 0.195 120.522 120.400 -0.122 0.000 2.092 12 D HA -0.164 4.477 4.640 0.001 0.000 0.193 12 D C 2.183 178.400 176.300 -0.139 0.000 0.994 12 D CA 1.046 54.971 54.000 -0.124 0.000 0.828 12 D CB -0.208 40.517 40.800 -0.126 0.000 0.963 12 D HN 0.148 nan 8.370 nan 0.000 0.450 13 K N 0.488 120.767 120.400 -0.201 0.000 2.113 13 K HA -0.095 4.226 4.320 0.001 0.000 0.208 13 K C 2.195 178.741 176.600 -0.090 0.000 1.047 13 K CA 0.526 56.689 56.287 -0.208 0.000 0.928 13 K CB -0.571 31.626 32.500 -0.506 0.000 0.716 13 K HN 0.295 nan 8.250 nan 0.000 0.446 14 L N 0.504 121.669 121.223 -0.097 0.000 2.599 14 L HA 0.100 4.441 4.340 0.001 0.000 0.230 14 L C 0.208 177.014 176.870 -0.107 0.000 1.141 14 L CA 0.084 54.871 54.840 -0.088 0.000 0.877 14 L CB -0.192 41.780 42.059 -0.146 0.000 1.009 14 L HN 0.191 nan 8.230 nan 0.000 0.447 15 R N -0.361 120.079 120.500 -0.100 0.000 3.656 15 R HA -0.158 4.182 4.340 0.001 0.000 0.297 15 R C -0.286 175.954 176.300 -0.101 0.000 1.166 15 R CA 0.424 56.476 56.100 -0.080 0.000 0.799 15 R CB -2.562 27.712 30.300 -0.043 0.000 1.285 15 R HN 0.295 nan 8.270 nan 0.000 0.477 16 I N 1.961 122.434 120.570 -0.162 0.000 2.308 16 I HA 0.089 4.260 4.170 0.001 0.000 0.293 16 I C 0.696 176.749 176.117 -0.107 0.000 1.078 16 I CA -0.198 60.990 61.300 -0.187 0.000 1.292 16 I CB 0.707 38.480 38.000 -0.379 0.000 1.423 16 I HN -0.053 nan 8.210 nan 0.000 0.493 17 K N 5.251 125.616 120.400 -0.059 0.000 2.382 17 K HA 0.042 4.363 4.320 0.001 0.000 0.275 17 K C 0.993 177.578 176.600 -0.026 0.000 1.009 17 K CA -0.127 56.138 56.287 -0.036 0.000 0.970 17 K CB 0.814 33.303 32.500 -0.018 0.000 0.934 17 K HN 0.509 nan 8.250 nan 0.000 0.479 18 E N 2.255 122.441 120.200 -0.023 0.000 2.204 18 E HA -0.212 4.139 4.350 0.001 0.000 0.194 18 E C 1.641 178.240 176.600 -0.003 0.000 0.989 18 E CA 0.972 57.364 56.400 -0.014 0.000 0.824 18 E CB 0.145 29.836 29.700 -0.016 0.000 0.756 18 E HN 0.481 nan 8.360 nan 0.000 0.477 19 K N 1.127 121.525 120.400 -0.003 0.000 2.280 19 K HA -0.130 4.190 4.320 0.001 0.000 0.202 19 K C -0.094 176.513 176.600 0.012 0.000 1.047 19 K CA 1.045 57.334 56.287 0.003 0.000 0.942 19 K CB 0.096 32.596 32.500 0.001 0.000 0.739 19 K HN -0.118 nan 8.250 nan 0.000 0.457 20 D N 1.762 122.170 120.400 0.015 0.000 2.741 20 D HA 0.109 4.750 4.640 0.001 0.000 0.233 20 D C 0.967 177.293 176.300 0.043 0.000 1.160 20 D CA 0.002 54.021 54.000 0.031 0.000 1.003 20 D CB 0.712 41.535 40.800 0.038 0.000 1.064 20 D HN 0.378 nan 8.370 nan 0.000 0.503 21 G N 1.359 110.181 108.800 0.037 0.000 2.529 21 G HA2 -0.423 3.538 3.960 0.001 0.000 0.219 21 G HA3 -0.423 3.538 3.960 0.001 0.000 0.219 21 G C 1.601 176.536 174.900 0.059 0.000 1.177 21 G CA 1.492 46.616 45.100 0.040 0.000 0.773 21 G HN 0.502 nan 8.290 nan 0.000 0.573 22 E N 0.944 121.182 120.200 0.062 0.000 2.033 22 E HA -0.226 4.125 4.350 0.001 0.000 0.199 22 E C 2.161 178.833 176.600 0.121 0.000 1.011 22 E CA 1.905 58.350 56.400 0.076 0.000 0.815 22 E CB -0.896 28.843 29.700 0.064 0.000 0.755 22 E HN 0.718 nan 8.360 nan 0.000 0.451 23 E N -0.361 119.930 120.200 0.152 0.000 2.033 23 E HA -0.222 4.129 4.350 0.001 0.000 0.199 23 E C 2.563 179.360 176.600 0.328 0.000 1.011 23 E CA 1.360 57.925 56.400 0.275 0.000 0.815 23 E CB -0.180 29.686 29.700 0.277 0.000 0.755 23 E HN 0.395 nan 8.360 nan 0.000 0.451 24 R N 0.703 121.304 120.500 0.169 0.000 2.103 24 R HA -0.179 4.162 4.340 0.001 0.000 0.242 24 R C 2.453 178.840 176.300 0.146 0.000 1.142 24 R CA 1.547 57.716 56.100 0.115 0.000 0.960 24 R CB -0.210 30.112 30.300 0.036 0.000 0.858 24 R HN 0.061 nan 8.270 nan 0.000 0.439 25 K N 0.713 121.186 120.400 0.122 0.000 2.026 25 K HA -0.179 4.142 4.320 0.001 0.000 0.208 25 K C 1.862 178.536 176.600 0.123 0.000 1.048 25 K CA 1.566 57.913 56.287 0.100 0.000 0.929 25 K CB -0.058 32.486 32.500 0.073 0.000 0.713 25 K HN -0.020 nan 8.250 nan 0.000 0.439 26 I N 0.488 121.147 120.570 0.148 0.000 2.252 26 I HA -0.228 3.943 4.170 0.001 0.000 0.245 26 I C 1.999 178.210 176.117 0.157 0.000 1.102 26 I CA 1.337 62.711 61.300 0.124 0.000 1.385 26 I CB -0.513 37.544 38.000 0.095 0.000 1.064 26 I HN 0.171 nan 8.210 nan 0.000 0.414 27 Y N 0.318 120.679 120.300 0.101 0.000 2.181 27 Y HA -0.196 4.355 4.550 0.002 0.000 0.288 27 Y C 2.536 178.452 175.900 0.026 0.000 1.146 27 Y CA 1.507 59.637 58.100 0.049 0.000 1.164 27 Y CB -0.653 37.778 38.460 -0.048 0.000 0.982 27 Y HN 0.117 nan 8.280 nan 0.000 0.515 28 A N -0.507 122.434 122.820 0.201 0.000 2.015 28 A HA -0.177 4.144 4.320 0.001 0.000 0.219 28 A C 2.009 179.646 177.584 0.089 0.000 1.163 28 A CA 1.821 53.928 52.037 0.116 0.000 0.646 28 A CB -0.410 18.643 19.000 0.087 0.000 0.806 28 A HN 0.373 nan 8.150 nan 0.000 0.448 29 E N -0.055 120.200 120.200 0.091 0.000 2.086 29 E HA -0.088 4.263 4.350 0.001 0.000 0.190 29 E C 1.894 178.532 176.600 0.063 0.000 0.975 29 E CA 1.676 58.116 56.400 0.066 0.000 0.813 29 E CB -0.218 29.517 29.700 0.058 0.000 0.768 29 E HN 0.509 nan 8.360 nan 0.000 0.457 30 V N -1.478 118.485 119.914 0.080 0.000 3.174 30 V HA 0.309 4.430 4.120 0.001 0.000 0.254 30 V C 0.791 176.940 176.094 0.091 0.000 1.120 30 V CA 0.106 62.452 62.300 0.078 0.000 1.114 30 V CB -0.216 31.659 31.823 0.087 0.000 0.756 30 V HN 0.003 nan 8.190 nan 0.000 0.467 31 L N 2.690 123.969 121.223 0.092 0.000 2.322 31 L HA 0.566 4.906 4.340 0.001 0.000 0.281 31 L C -0.612 176.281 176.870 0.039 0.000 1.014 31 L CA -0.866 54.017 54.840 0.071 0.000 0.815 31 L CB 1.651 43.746 42.059 0.061 0.000 1.247 31 L HN 0.288 nan 8.230 nan 0.000 0.421 32 D N 1.758 122.174 120.400 0.027 0.000 2.411 32 D HA 0.133 4.774 4.640 0.001 0.000 0.251 32 D C 1.259 177.534 176.300 -0.043 0.000 1.201 32 D CA -0.375 53.630 54.000 0.009 0.000 0.996 32 D CB 0.765 41.579 40.800 0.024 0.000 1.101 32 D HN 0.538 nan 8.370 nan 0.000 0.504 33 G N -0.381 108.393 108.800 -0.042 0.000 2.442 33 G HA2 -0.317 3.644 3.960 0.001 0.000 0.219 33 G HA3 -0.317 3.644 3.960 0.001 0.000 0.219 33 G C 1.393 176.186 174.900 -0.177 0.000 1.141 33 G CA 0.955 45.988 45.100 -0.113 0.000 0.763 33 G HN 0.588 nan 8.290 nan 0.000 0.554 34 R N -0.214 120.247 120.500 -0.065 0.000 2.081 34 R HA -0.030 4.311 4.340 0.001 0.000 0.235 34 R C 2.238 178.502 176.300 -0.060 0.000 1.131 34 R CA 1.774 57.852 56.100 -0.036 0.000 0.960 34 R CB -1.451 28.870 30.300 0.036 0.000 0.856 34 R HN 0.193 nan 8.270 nan 0.000 0.436 35 T N 2.076 116.605 114.554 -0.041 0.000 2.777 35 T HA -0.026 4.325 4.350 0.001 0.000 0.266 35 T C 1.899 176.542 174.700 -0.095 0.000 1.040 35 T CA 1.045 63.131 62.100 -0.023 0.000 1.141 35 T CB -0.136 68.746 68.868 0.024 0.000 0.868 35 T HN -0.006 nan 8.240 nan 0.000 0.444 36 L N 1.184 122.281 121.223 -0.210 0.000 2.042 36 L HA -0.024 4.317 4.340 0.001 0.000 0.210 36 L C 2.387 179.012 176.870 -0.410 0.000 1.076 36 L CA 1.633 56.260 54.840 -0.355 0.000 0.749 36 L CB -0.758 40.961 42.059 -0.567 0.000 0.893 36 L HN 0.172 nan 8.230 nan 0.000 0.432 37 K N -1.017 119.098 120.400 -0.474 0.000 2.032 37 K HA -0.178 4.143 4.320 0.001 0.000 0.209 37 K C 2.020 178.638 176.600 0.030 0.000 1.048 37 K CA 1.891 58.126 56.287 -0.085 0.000 0.927 37 K CB -0.169 32.326 32.500 -0.007 0.000 0.712 37 K HN 0.268 nan 8.250 nan 0.000 0.441 38 T N 1.524 116.062 114.554 -0.027 0.000 2.684 38 T HA -0.143 4.208 4.350 0.001 0.000 0.267 38 T C 1.711 176.421 174.700 0.017 0.000 1.036 38 T CA 1.536 63.625 62.100 -0.018 0.000 1.148 38 T CB -0.184 68.666 68.868 -0.031 0.000 0.863 38 T HN 0.153 nan 8.240 nan 0.000 0.436 39 L N -0.264 120.976 121.223 0.029 0.000 2.046 39 L HA -0.106 4.235 4.340 0.001 0.000 0.208 39 L C 2.450 179.409 176.870 0.148 0.000 1.077 39 L CA 1.412 56.291 54.840 0.064 0.000 0.747 39 L CB -0.605 41.474 42.059 0.033 0.000 0.896 39 L HN 0.272 nan 8.230 nan 0.000 0.432 40 Y N 1.272 121.597 120.300 0.041 0.000 2.181 40 Y HA -0.277 4.274 4.550 0.001 0.000 0.288 40 Y C 2.594 178.536 175.900 0.070 0.000 1.146 40 Y CA 1.567 59.724 58.100 0.095 0.000 1.164 40 Y CB -0.424 38.175 38.460 0.233 0.000 0.982 40 Y HN 0.045 nan 8.280 nan 0.000 0.515 41 K N 0.158 120.526 120.400 -0.052 0.000 2.044 41 K HA -0.198 4.123 4.320 0.001 0.000 0.210 41 K C 2.138 178.721 176.600 -0.029 0.000 1.049 41 K CA 2.069 58.275 56.287 -0.136 0.000 0.927 41 K CB -0.447 32.000 32.500 -0.089 0.000 0.713 41 K HN 0.444 nan 8.250 nan 0.000 0.443 42 L N 0.382 121.634 121.223 0.049 0.000 2.131 42 L HA -0.161 4.180 4.340 0.001 0.000 0.210 42 L C 2.670 179.633 176.870 0.156 0.000 1.092 42 L CA 1.162 56.090 54.840 0.147 0.000 0.759 42 L CB -0.403 41.723 42.059 0.112 0.000 0.903 42 L HN 0.306 nan 8.230 nan 0.000 0.435 43 S N -0.201 115.568 115.700 0.115 0.000 2.345 43 S HA -0.137 4.334 4.470 0.001 0.000 0.219 43 S C 2.190 176.826 174.600 0.060 0.000 1.031 43 S CA 1.128 59.396 58.200 0.115 0.000 0.984 43 S CB -0.074 63.238 63.200 0.187 0.000 0.874 43 S HN 0.409 nan 8.310 nan 0.000 0.451 44 A N 1.534 124.353 122.820 -0.001 0.000 1.908 44 A HA -0.112 4.209 4.320 0.001 0.000 0.218 44 A C 2.111 179.653 177.584 -0.070 0.000 1.181 44 A CA 1.763 53.759 52.037 -0.068 0.000 0.627 44 A CB -0.652 18.209 19.000 -0.232 0.000 0.818 44 A HN 0.651 nan 8.150 nan 0.000 0.445 45 K N -1.913 118.449 120.400 -0.063 0.000 2.280 45 K HA 0.041 4.362 4.320 0.001 0.000 0.202 45 K C 1.209 177.678 176.600 -0.218 0.000 1.047 45 K CA 0.745 56.969 56.287 -0.104 0.000 0.942 45 K CB -0.174 32.316 32.500 -0.016 0.000 0.739 45 K HN 0.757 nan 8.250 nan 0.000 0.457 46 G N -0.489 108.211 108.800 -0.167 0.000 2.205 46 G HA2 -0.241 3.720 3.960 0.001 0.000 0.180 46 G HA3 -0.241 3.720 3.960 0.001 0.000 0.180 46 G C 0.567 175.353 174.900 -0.191 0.000 1.004 46 G CA -0.201 44.783 45.100 -0.193 0.000 0.670 46 G HN 0.265 nan 8.290 nan 0.000 0.496 47 Y N 0.288 120.589 120.300 0.002 0.000 2.243 47 Y HA 0.403 4.953 4.550 0.002 0.000 0.293 47 Y C 1.730 177.645 175.900 0.025 0.000 1.124 47 Y CA 0.836 58.948 58.100 0.021 0.000 1.159 47 Y CB 0.324 38.803 38.460 0.031 0.000 1.008 47 Y HN 0.246 nan 8.280 nan 0.000 0.527 48 I N -0.033 120.644 120.570 0.179 0.000 2.378 48 I HA 0.105 4.276 4.170 0.001 0.000 0.291 48 I C 0.521 176.677 176.117 0.065 0.000 0.992 48 I CA -0.105 61.260 61.300 0.107 0.000 1.154 48 I CB 1.921 39.982 38.000 0.101 0.000 1.315 48 I HN 0.034 nan 8.210 nan 0.000 0.448 49 T N 4.307 118.887 114.554 0.043 0.000 2.925 49 T HA 0.321 4.672 4.350 0.001 0.000 0.245 49 T C 0.517 175.232 174.700 0.025 0.000 1.025 49 T CA 0.430 62.547 62.100 0.029 0.000 1.149 49 T CB 0.366 69.248 68.868 0.023 0.000 0.866 49 T HN 0.698 nan 8.240 nan 0.000 0.437 53 G N -0.842 108.145 108.800 0.312 0.000 2.544 53 G HA2 0.506 4.467 3.960 0.001 0.000 0.242 53 G HA3 0.506 4.467 3.960 0.001 0.000 0.242 53 G C 0.132 175.209 174.900 0.295 0.000 1.247 53 G CA 0.101 45.358 45.100 0.263 0.000 0.840 53 G HN 1.022 nan 8.290 nan 0.000 0.578 54 V N 2.515 122.549 119.914 0.199 0.000 2.572 54 V HA 0.040 4.161 4.120 0.001 0.000 0.291 54 V C 0.931 177.005 176.094 -0.033 0.000 1.039 54 V CA -0.320 61.988 62.300 0.014 0.000 1.055 54 V CB 1.192 32.979 31.823 -0.061 0.000 0.969 54 V HN 0.560 nan 8.190 nan 0.000 0.482 55 I N 2.575 123.076 120.570 -0.116 0.000 3.172 55 I HA 0.162 4.333 4.170 0.001 0.000 0.278 55 I C 0.941 176.998 176.117 -0.101 0.000 1.174 55 I CA 1.036 62.324 61.300 -0.021 0.000 1.445 55 I CB 0.482 38.545 38.000 0.106 0.000 1.175 55 I HN 0.706 nan 8.210 nan 0.000 0.447 56 S N -0.416 115.148 115.700 -0.226 0.000 2.535 56 S HA 0.410 4.881 4.470 0.001 0.000 0.272 56 S C -0.725 173.709 174.600 -0.276 0.000 1.149 56 S CA -0.365 57.718 58.200 -0.194 0.000 0.888 56 S CB 1.859 64.968 63.200 -0.152 0.000 1.110 56 S HN 0.142 nan 8.310 nan 0.000 0.463 57 T N 3.032 117.470 114.554 -0.193 0.000 2.791 57 T HA 0.736 5.087 4.350 0.001 0.000 0.288 57 T C 0.194 174.818 174.700 -0.126 0.000 0.999 57 T CA 0.183 62.173 62.100 -0.183 0.000 0.952 57 T CB 0.291 69.080 68.868 -0.132 0.000 0.938 57 T HN 0.954 nan 8.240 nan 0.000 0.444 58 G N 2.792 111.517 108.800 -0.126 0.000 3.013 58 G HA2 0.424 4.385 3.960 0.001 0.000 0.278 58 G HA3 0.424 4.385 3.960 0.001 0.000 0.278 58 G C 0.325 175.182 174.900 -0.072 0.000 1.353 58 G CA -0.659 44.385 45.100 -0.094 0.000 1.043 58 G HN 0.678 nan 8.290 nan 0.000 0.523 59 K N -1.050 119.314 120.400 -0.060 0.000 2.243 59 K HA 0.056 4.377 4.320 0.001 0.000 0.201 59 K C 1.827 178.404 176.600 -0.039 0.000 1.051 59 K CA 1.180 57.438 56.287 -0.048 0.000 0.970 59 K CB 0.175 32.644 32.500 -0.050 0.000 0.755 59 K HN 0.429 nan 8.250 nan 0.000 0.465 60 E N -0.634 119.545 120.200 -0.034 0.000 2.290 60 E HA 0.212 4.563 4.350 0.001 0.000 0.197 60 E C -0.572 176.035 176.600 0.011 0.000 0.948 60 E CA 0.245 56.653 56.400 0.013 0.000 0.895 60 E CB 1.277 31.006 29.700 0.049 0.000 0.865 60 E HN 0.249 nan 8.360 nan 0.000 0.486 61 A N 0.156 122.912 122.820 -0.106 0.000 2.587 61 A HA 0.667 4.988 4.320 0.001 0.000 0.293 61 A C -1.397 176.056 177.584 -0.218 0.000 1.087 61 A CA -0.868 51.016 52.037 -0.255 0.000 0.692 61 A CB 1.293 19.970 19.000 -0.537 0.000 1.291 61 A HN -0.002 nan 8.150 nan 0.000 0.407 62 N N -0.179 118.377 118.700 -0.239 0.000 2.272 62 N HA 0.648 5.389 4.740 0.001 0.000 0.305 62 N C -1.462 173.760 175.510 -0.481 0.000 1.103 62 N CA -0.265 52.555 53.050 -0.384 0.000 0.791 62 N CB 2.249 40.536 38.487 -0.333 0.000 1.356 62 N HN 0.389 nan 8.380 nan 0.000 0.486 63 V N 2.079 121.603 119.914 -0.650 0.000 2.656 63 V HA 0.607 4.728 4.120 0.001 0.000 0.307 63 V C -1.030 174.707 176.094 -0.594 0.000 1.051 63 V CA -0.649 61.402 62.300 -0.416 0.000 0.893 63 V CB 1.206 32.916 31.823 -0.188 0.000 0.999 63 V HN 0.482 nan 8.190 nan 0.000 0.426 64 F N 2.328 122.293 119.950 0.025 0.000 2.576 64 F HA 0.549 5.078 4.527 0.003 0.000 0.313 64 F C -0.447 175.433 175.800 0.132 0.000 1.078 64 F CA -0.888 57.149 58.000 0.061 0.000 0.921 64 F CB 1.643 40.667 39.000 0.039 0.000 1.232 64 F HN 0.518 nan 8.300 nan 0.000 0.459 65 Y N 1.934 122.366 120.300 0.220 0.000 2.304 65 Y HA 0.677 5.227 4.550 0.001 0.000 0.327 65 Y C -0.495 175.455 175.900 0.083 0.000 1.209 65 Y CA -0.549 57.567 58.100 0.027 0.000 1.299 65 Y CB 0.705 39.038 38.460 -0.211 0.000 1.249 65 Y HN 0.742 nan 8.280 nan 0.000 0.519 66 A N 4.797 127.071 122.820 -0.910 0.000 2.572 66 A HA 0.437 4.758 4.320 0.001 0.000 0.295 66 A C -1.735 175.481 177.584 -0.613 0.000 1.072 66 A CA -0.992 50.757 52.037 -0.480 0.000 0.691 66 A CB 1.222 20.148 19.000 -0.124 0.000 1.291 66 A HN 0.718 nan 8.150 nan 0.000 0.404 67 D N 0.332 120.620 120.400 -0.186 0.000 2.177 67 D HA 0.593 5.234 4.640 0.001 0.000 0.247 67 D C 0.233 176.522 176.300 -0.018 0.000 1.063 67 D CA 0.545 54.509 54.000 -0.059 0.000 0.867 67 D CB 2.021 42.851 40.800 0.051 0.000 1.168 67 D HN 0.866 nan 8.370 nan 0.000 0.445 68 G N -0.195 108.609 108.800 0.006 0.000 2.721 68 G HA2 0.556 4.516 3.960 0.001 0.000 0.296 68 G HA3 0.556 4.516 3.960 0.001 0.000 0.296 68 G C -1.473 173.444 174.900 0.028 0.000 1.383 68 G CA -0.428 44.694 45.100 0.037 0.000 0.788 68 G HN 0.318 nan 8.290 nan 0.000 0.500 69 V N 0.069 120.009 119.914 0.045 0.000 2.656 69 V HA 0.790 4.911 4.120 0.001 0.000 0.307 69 V C -1.330 174.812 176.094 0.079 0.000 1.051 69 V CA -0.600 61.711 62.300 0.018 0.000 0.893 69 V CB 1.585 33.389 31.823 -0.032 0.000 0.999 69 V HN 0.819 nan 8.190 nan 0.000 0.426 70 F N 2.979 122.825 119.950 -0.174 0.000 2.615 70 F HA 0.628 5.156 4.527 0.002 0.000 0.312 70 F C 0.058 175.786 175.800 -0.120 0.000 1.119 70 F CA -0.272 57.609 58.000 -0.198 0.000 0.979 70 F CB 1.601 40.223 39.000 -0.630 0.000 1.266 70 F HN 0.652 nan 8.300 nan 0.000 0.444 71 D N 2.411 122.282 120.400 -0.881 0.000 3.287 71 D HA -0.259 4.382 4.640 0.001 0.000 0.177 71 D C 1.536 177.663 176.300 -0.289 0.000 1.205 71 D CA 2.072 55.691 54.000 -0.636 0.000 1.054 71 D CB -0.970 39.385 40.800 -0.742 0.000 0.550 71 D HN 0.927 nan 8.370 nan 0.000 0.595 72 G N 0.690 109.373 108.800 -0.193 0.000 2.631 72 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 72 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 72 G C 0.661 175.509 174.900 -0.087 0.000 1.214 72 G CA 2.750 47.784 45.100 -0.110 0.000 0.785 72 G HN 0.675 nan 8.290 nan 0.000 0.596 73 K N -0.246 120.120 120.400 -0.057 0.000 2.349 73 K HA 0.477 4.797 4.320 0.001 0.000 0.243 73 K C -3.329 173.272 176.600 0.001 0.000 1.058 73 K CA -2.334 53.940 56.287 -0.021 0.000 0.871 73 K CB 0.654 33.153 32.500 -0.002 0.000 1.337 73 K HN -0.161 nan 8.250 nan 0.000 0.469 74 P HA -0.028 nan 4.420 nan 0.000 0.262 74 P C -0.510 176.815 177.300 0.043 0.000 1.182 74 P CA -0.113 63.002 63.100 0.025 0.000 0.761 74 P CB 0.442 32.161 31.700 0.031 0.000 0.795 75 V N 0.280 120.216 119.914 0.035 0.000 3.040 75 V HA 0.916 5.037 4.120 0.001 0.000 0.312 75 V C -0.197 175.953 176.094 0.093 0.000 1.115 75 V CA -1.352 60.988 62.300 0.067 0.000 0.998 75 V CB 1.712 33.512 31.823 -0.039 0.000 1.042 75 V HN 0.558 nan 8.190 nan 0.000 0.433 79 V N 3.095 123.100 119.914 0.152 0.000 2.350 79 V HA 0.442 4.563 4.120 0.001 0.000 0.276 79 V C 0.367 176.563 176.094 0.171 0.000 1.028 79 V CA -0.312 62.088 62.300 0.166 0.000 0.860 79 V CB 1.311 33.262 31.823 0.214 0.000 0.990 79 V HN 0.800 nan 8.190 nan 0.000 0.453 80 K N 5.573 126.027 120.400 0.090 0.000 2.185 80 K HA 0.696 5.017 4.320 0.001 0.000 0.269 80 K C -1.183 175.421 176.600 0.008 0.000 0.987 80 K CA -0.560 55.721 56.287 -0.010 0.000 0.865 80 K CB 1.144 33.591 32.500 -0.089 0.000 1.090 80 K HN 0.629 nan 8.250 nan 0.000 0.450 81 I N 4.755 125.307 120.570 -0.029 0.000 2.447 81 I HA 0.212 4.383 4.170 0.001 0.000 0.287 81 I C -1.013 175.063 176.117 -0.068 0.000 1.023 81 I CA -1.039 60.292 61.300 0.053 0.000 1.083 81 I CB 1.251 39.366 38.000 0.191 0.000 1.245 81 I HN 0.558 nan 8.210 nan 0.000 0.434 82 Y N 5.108 125.485 120.300 0.128 0.000 2.335 82 Y HA 0.324 4.875 4.550 0.001 0.000 0.331 82 Y C 0.863 176.806 175.900 0.071 0.000 1.094 82 Y CA -0.317 57.837 58.100 0.091 0.000 1.253 82 Y CB 0.674 39.202 38.460 0.113 0.000 1.203 82 Y HN 0.364 nan 8.280 nan 0.000 0.508 83 R N 4.044 124.640 120.500 0.160 0.000 2.623 83 R HA 0.123 4.464 4.340 0.001 0.000 0.271 83 R C 0.403 176.752 176.300 0.081 0.000 1.043 83 R CA -0.382 55.776 56.100 0.097 0.000 1.083 83 R CB 0.364 30.691 30.300 0.045 0.000 0.974 83 R HN 0.614 nan 8.270 nan 0.000 0.436 94 E N 0.309 120.634 120.200 0.209 0.000 2.347 94 E HA -0.123 4.228 4.350 0.001 0.000 0.196 94 E C 0.722 177.374 176.600 0.088 0.000 1.008 94 E CA 0.897 57.364 56.400 0.111 0.000 0.852 94 E CB -0.197 29.454 29.700 -0.082 0.000 0.783 94 E HN 0.348 nan 8.360 nan 0.000 0.505 95 Y N 0.159 120.640 120.300 0.302 0.000 2.457 95 Y HA 0.282 4.833 4.550 0.001 0.000 0.263 95 Y C 1.514 177.532 175.900 0.197 0.000 1.164 95 Y CA -0.006 58.213 58.100 0.197 0.000 1.274 95 Y CB 0.461 39.024 38.460 0.172 0.000 1.097 95 Y HN 0.016 nan 8.280 nan 0.000 0.523 96 L N -2.193 119.232 121.223 0.337 0.000 2.488 96 L HA 0.127 4.468 4.340 0.001 0.000 0.186 96 L C -0.036 176.889 176.870 0.091 0.000 1.124 96 L CA -0.112 54.797 54.840 0.114 0.000 0.838 96 L CB -0.314 41.699 42.059 -0.078 0.000 1.107 96 L HN -0.087 nan 8.230 nan 0.000 0.494 97 Y N 0.719 121.140 120.300 0.201 0.000 2.610 97 Y HA 0.299 4.850 4.550 0.001 0.000 0.332 97 Y C 1.333 177.284 175.900 0.084 0.000 1.201 97 Y CA 1.056 59.231 58.100 0.125 0.000 1.465 97 Y CB 0.292 38.794 38.460 0.070 0.000 1.283 97 Y HN 0.339 nan 8.280 nan 0.000 0.563 98 G N 1.431 110.306 108.800 0.126 0.000 2.308 98 G HA2 -0.268 3.693 3.960 0.001 0.000 0.221 98 G HA3 -0.268 3.693 3.960 0.001 0.000 0.221 98 G C -0.037 174.899 174.900 0.060 0.000 1.032 98 G CA -0.065 44.956 45.100 -0.130 0.000 0.623 98 G HN 0.607 nan 8.290 nan 0.000 0.506 99 D N 2.054 122.608 120.400 0.257 0.000 2.325 99 D HA 0.264 4.905 4.640 0.001 0.000 0.251 99 D C 1.822 178.228 176.300 0.176 0.000 1.196 99 D CA 0.283 54.450 54.000 0.277 0.000 0.866 99 D CB 0.772 41.793 40.800 0.369 0.000 1.101 99 D HN 0.532 nan 8.370 nan 0.000 0.476 100 E N 4.343 124.597 120.200 0.089 0.000 2.265 100 E HA -0.223 4.128 4.350 0.001 0.000 0.196 100 E C 1.005 177.566 176.600 -0.064 0.000 0.996 100 E CA 0.790 57.201 56.400 0.018 0.000 0.832 100 E CB -0.111 29.587 29.700 -0.003 0.000 0.756 100 E HN 0.425 nan 8.360 nan 0.000 0.491 101 R N -0.169 120.230 120.500 -0.168 0.000 2.236 101 R HA 0.152 4.493 4.340 0.001 0.000 0.208 101 R C 0.079 175.914 176.300 -0.775 0.000 1.036 101 R CA 0.521 56.303 56.100 -0.530 0.000 1.001 101 R CB -0.182 29.639 30.300 -0.798 0.000 0.896 101 R HN 0.071 nan 8.270 nan 0.000 0.464 102 F N 0.073 120.023 119.950 0.000 0.000 2.507 102 F HA 0.385 4.914 4.527 0.002 0.000 0.328 102 F C 0.623 176.416 175.800 -0.012 0.000 1.136 102 F CA -1.093 56.901 58.000 -0.009 0.000 0.930 102 F CB 1.244 40.227 39.000 -0.028 0.000 1.166 102 F HN -0.018 nan 8.300 nan 0.000 0.436 111 E N 1.804 121.873 120.200 -0.218 0.000 2.501 111 E HA 0.248 4.599 4.350 0.001 0.000 0.201 111 E C 1.583 178.022 176.600 -0.267 0.000 1.016 111 E CA 0.718 56.901 56.400 -0.362 0.000 0.920 111 E CB -0.232 29.417 29.700 -0.086 0.000 1.023 111 E HN 0.534 nan 8.360 nan 0.000 0.474 112 K N 0.141 120.424 120.400 -0.194 0.000 2.113 112 K HA -0.151 4.170 4.320 0.001 0.000 0.208 112 K C 2.120 178.633 176.600 -0.145 0.000 1.047 112 K CA 1.509 57.713 56.287 -0.138 0.000 0.928 112 K CB -0.326 32.090 32.500 -0.139 0.000 0.716 112 K HN 0.328 nan 8.250 nan 0.000 0.446 113 V N 0.828 120.583 119.914 -0.265 0.000 2.343 113 V HA -0.233 3.888 4.120 0.001 0.000 0.247 113 V C 1.993 178.090 176.094 0.004 0.000 1.051 113 V CA 1.675 63.855 62.300 -0.199 0.000 1.036 113 V CB -0.629 31.050 31.823 -0.240 0.000 0.654 113 V HN 0.137 nan 8.190 nan 0.000 0.451 114 F N -0.283 119.686 119.950 0.031 0.000 2.186 114 F HA -0.054 4.474 4.527 0.001 0.000 0.299 114 F C 2.099 177.911 175.800 0.021 0.000 1.090 114 F CA 0.466 58.501 58.000 0.058 0.000 1.307 114 F CB -1.201 37.846 39.000 0.078 0.000 1.019 114 F HN 0.123 nan 8.300 nan 0.000 0.489 115 I N -0.902 119.754 120.570 0.143 0.000 2.226 115 I HA -0.287 3.884 4.170 0.001 0.000 0.245 115 I C 2.478 178.479 176.117 -0.193 0.000 1.100 115 I CA 0.744 62.039 61.300 -0.009 0.000 1.374 115 I CB -1.100 36.877 38.000 -0.039 0.000 1.057 115 I HN 0.281 nan 8.210 nan 0.000 0.413 116 W N 1.481 122.574 121.300 -0.345 0.000 2.317 116 W HA -0.311 4.350 4.660 0.001 0.000 0.318 116 W C 2.401 178.656 176.519 -0.440 0.000 1.227 116 W CA 2.359 59.427 57.345 -0.462 0.000 1.269 116 W CB -0.481 28.645 29.460 -0.555 0.000 1.155 116 W HN 0.127 nan 8.180 nan 0.000 0.484 117 T N 0.201 114.685 114.554 -0.116 0.000 2.720 117 T HA -0.305 4.046 4.350 0.001 0.000 0.268 117 T C 1.591 176.152 174.700 -0.231 0.000 1.037 117 T CA 1.948 64.025 62.100 -0.039 0.000 1.144 117 T CB -0.578 68.419 68.868 0.216 0.000 0.864 117 T HN 0.335 nan 8.240 nan 0.000 0.444 118 E N 0.901 120.913 120.200 -0.313 0.000 2.110 118 E HA -0.185 4.166 4.350 0.001 0.000 0.193 118 E C 2.269 178.674 176.600 -0.324 0.000 0.988 118 E CA 1.076 57.131 56.400 -0.575 0.000 0.804 118 E CB -0.059 29.523 29.700 -0.196 0.000 0.745 118 E HN 0.418 nan 8.360 nan 0.000 0.458 119 K N 0.710 120.834 120.400 -0.460 0.000 2.057 119 K HA -0.212 4.109 4.320 0.001 0.000 0.207 119 K C 2.149 178.512 176.600 -0.394 0.000 1.049 119 K CA 1.642 57.580 56.287 -0.581 0.000 0.931 119 K CB -0.053 31.774 32.500 -1.121 0.000 0.714 119 K HN 0.086 nan 8.250 nan 0.000 0.440 120 E N -0.403 119.525 120.200 -0.452 0.000 2.077 120 E HA -0.212 4.139 4.350 0.001 0.000 0.193 120 E C 1.837 178.349 176.600 -0.147 0.000 0.989 120 E CA 1.140 57.357 56.400 -0.305 0.000 0.800 120 E CB -0.184 29.390 29.700 -0.211 0.000 0.746 120 E HN 0.337 nan 8.360 nan 0.000 0.452 121 F N 1.719 121.514 119.950 -0.257 0.000 2.069 121 F HA -0.172 4.355 4.527 0.001 0.000 0.298 121 F C 2.261 177.992 175.800 -0.115 0.000 1.113 121 F CA 1.764 59.655 58.000 -0.182 0.000 1.214 121 F CB -0.119 38.691 39.000 -0.318 0.000 0.978 121 F HN -0.104 nan 8.300 nan 0.000 0.474 122 R N 0.097 120.595 120.500 -0.004 0.000 2.105 122 R HA -0.183 4.158 4.340 0.001 0.000 0.239 122 R C 1.876 178.107 176.300 -0.115 0.000 1.135 122 R CA 1.466 57.549 56.100 -0.028 0.000 0.967 122 R CB -0.738 29.653 30.300 0.152 0.000 0.861 122 R HN 0.356 nan 8.270 nan 0.000 0.442 123 N N 0.888 119.515 118.700 -0.120 0.000 2.188 123 N HA -0.085 4.656 4.740 0.001 0.000 0.184 123 N C 1.902 177.320 175.510 -0.154 0.000 1.018 123 N CA 1.022 53.994 53.050 -0.131 0.000 0.858 123 N CB -0.157 38.227 38.487 -0.172 0.000 0.989 123 N HN 0.176 nan 8.380 nan 0.000 0.426 124 L N 1.179 122.280 121.223 -0.205 0.000 2.093 124 L HA -0.082 4.259 4.340 0.001 0.000 0.208 124 L C 2.241 178.975 176.870 -0.227 0.000 1.085 124 L CA 0.968 55.690 54.840 -0.196 0.000 0.755 124 L CB -0.225 41.706 42.059 -0.214 0.000 0.904 124 L HN 0.063 nan 8.230 nan 0.000 0.435 125 E N 0.216 120.215 120.200 -0.335 0.000 2.072 125 E HA -0.184 4.167 4.350 0.001 0.000 0.191 125 E C 2.348 178.859 176.600 -0.149 0.000 0.985 125 E CA 1.011 57.240 56.400 -0.285 0.000 0.801 125 E CB -0.093 29.389 29.700 -0.365 0.000 0.750 125 E HN 0.435 nan 8.360 nan 0.000 0.452 126 R N 0.390 120.815 120.500 -0.125 0.000 2.091 126 R HA -0.108 4.233 4.340 0.001 0.000 0.238 126 R C 2.344 178.604 176.300 -0.065 0.000 1.136 126 R CA 1.388 57.443 56.100 -0.076 0.000 0.959 126 R CB -0.279 29.984 30.300 -0.061 0.000 0.856 126 R HN 0.102 nan 8.270 nan 0.000 0.437 127 A N 0.972 123.749 122.820 -0.070 0.000 1.898 127 A HA -0.190 4.130 4.320 0.001 0.000 0.216 127 A C 2.028 179.572 177.584 -0.066 0.000 1.181 127 A CA 1.484 53.489 52.037 -0.054 0.000 0.620 127 A CB -0.264 18.717 19.000 -0.032 0.000 0.819 127 A HN 0.096 nan 8.150 nan 0.000 0.442 128 K N 0.737 121.090 120.400 -0.077 0.000 2.026 128 K HA -0.185 4.136 4.320 0.001 0.000 0.208 128 K C 1.862 178.433 176.600 -0.049 0.000 1.048 128 K CA 1.958 58.204 56.287 -0.067 0.000 0.929 128 K CB -0.334 32.121 32.500 -0.075 0.000 0.713 128 K HN 0.708 nan 8.250 nan 0.000 0.439 129 E N -0.591 119.582 120.200 -0.045 0.000 2.204 129 E HA -0.125 4.226 4.350 0.001 0.000 0.195 129 E C 1.581 178.163 176.600 -0.030 0.000 0.990 129 E CA 1.230 57.614 56.400 -0.027 0.000 0.821 129 E CB -0.309 29.377 29.700 -0.024 0.000 0.750 129 E HN 0.288 nan 8.360 nan 0.000 0.477 130 A N 0.773 123.569 122.820 -0.040 0.000 2.206 130 A HA 0.357 4.677 4.320 0.001 0.000 0.211 130 A C 1.952 179.507 177.584 -0.048 0.000 1.158 130 A CA 0.619 52.632 52.037 -0.039 0.000 0.761 130 A CB -0.610 18.367 19.000 -0.038 0.000 0.801 130 A HN 0.553 nan 8.150 nan 0.000 0.473 131 G N -1.459 107.307 108.800 -0.057 0.000 2.141 131 G HA2 -0.196 3.765 3.960 0.001 0.000 0.242 131 G HA3 -0.196 3.765 3.960 0.001 0.000 0.242 131 G C 0.183 175.016 174.900 -0.111 0.000 0.982 131 G CA 0.084 45.141 45.100 -0.072 0.000 0.662 131 G HN 0.769 nan 8.290 nan 0.000 0.527 132 V N 0.798 120.641 119.914 -0.119 0.000 2.715 132 V HA 0.473 4.594 4.120 0.001 0.000 0.299 132 V C 1.333 177.297 176.094 -0.218 0.000 1.054 132 V CA 0.708 62.895 62.300 -0.187 0.000 1.077 132 V CB 1.723 33.455 31.823 -0.153 0.000 0.972 132 V HN 0.504 nan 8.190 nan 0.000 0.484 133 S N 4.150 119.648 115.700 -0.337 0.000 2.494 133 S HA 0.462 4.933 4.470 0.001 0.000 0.312 133 S C -0.460 174.026 174.600 -0.190 0.000 1.121 133 S CA -0.474 57.528 58.200 -0.331 0.000 1.068 133 S CB -0.443 62.456 63.200 -0.502 0.000 1.141 133 S HN 0.868 nan 8.310 nan 0.000 0.527 134 V N 2.949 122.844 119.914 -0.032 0.000 3.159 134 V HA 0.792 4.913 4.120 0.001 0.000 0.308 134 V C -3.045 173.114 176.094 0.109 0.000 1.190 134 V CA -2.893 59.461 62.300 0.090 0.000 1.037 134 V CB 1.308 33.147 31.823 0.027 0.000 1.060 134 V HN 0.463 nan 8.190 nan 0.000 0.437 135 P HA 0.261 nan 4.420 nan 0.000 0.271 135 P C -0.805 176.406 177.300 -0.148 0.000 1.220 135 P CA 0.126 63.190 63.100 -0.060 0.000 0.768 135 P CB 0.389 32.005 31.700 -0.139 0.000 0.848 136 Q N 6.117 125.810 119.800 -0.177 0.000 2.247 136 Q HA 0.077 4.418 4.340 0.001 0.000 0.288 136 Q C -2.148 173.556 176.000 -0.494 0.000 1.079 136 Q CA -1.131 54.526 55.803 -0.243 0.000 0.932 136 Q CB -0.386 28.274 28.738 -0.130 0.000 1.133 136 Q HN 0.317 nan 8.270 nan 0.000 0.377 137 P HA 0.020 nan 4.420 nan 0.000 0.277 137 P C -0.771 176.438 177.300 -0.152 0.000 1.240 137 P CA 0.008 62.924 63.100 -0.307 0.000 0.798 137 P CB 0.688 32.188 31.700 -0.333 0.000 0.979 138 Y N -0.380 119.930 120.300 0.017 0.000 2.624 138 Y HA 0.292 4.843 4.550 0.002 0.000 0.260 138 Y C 1.607 177.681 175.900 0.289 0.000 1.090 138 Y CA 0.486 58.536 58.100 -0.083 0.000 1.347 138 Y CB -0.340 38.001 38.460 -0.198 0.000 1.349 138 Y HN 0.329 nan 8.280 nan 0.000 0.502 139 T N -1.355 113.386 114.554 0.311 0.000 2.711 139 T HA 0.536 4.887 4.350 0.001 0.000 0.302 139 T C -2.038 172.575 174.700 -0.145 0.000 1.373 139 T CA -0.447 61.590 62.100 -0.106 0.000 1.000 139 T CB 0.919 69.510 68.868 -0.462 0.000 1.483 139 T HN 0.151 nan 8.240 nan 0.000 0.499 143 N N 1.691 120.531 118.700 0.233 0.000 2.383 143 N HA 0.050 4.791 4.740 0.001 0.000 0.192 143 N C -0.086 175.608 175.510 0.308 0.000 1.141 143 N CA 0.146 53.432 53.050 0.392 0.000 0.851 143 N CB 0.229 38.971 38.487 0.425 0.000 0.976 143 N HN 0.053 nan 8.380 nan 0.000 0.465 144 V N 1.482 121.521 119.914 0.209 0.000 2.435 144 V HA 0.438 4.559 4.120 0.001 0.000 0.290 144 V C -0.391 175.815 176.094 0.186 0.000 1.030 144 V CA -1.051 61.350 62.300 0.168 0.000 0.881 144 V CB 1.520 33.400 31.823 0.095 0.000 0.983 144 V HN 0.180 nan 8.190 nan 0.000 0.445 145 L N 6.228 127.560 121.223 0.181 0.000 2.385 145 L HA 0.718 5.059 4.340 0.001 0.000 0.273 145 L C -0.802 176.150 176.870 0.137 0.000 0.990 145 L CA 0.091 55.046 54.840 0.191 0.000 0.821 145 L CB 1.447 43.632 42.059 0.209 0.000 1.279 145 L HN 0.548 nan 8.230 nan 0.000 0.412 149 F N 6.010 125.937 119.950 -0.038 0.000 2.506 149 F HA 0.274 4.801 4.527 0.001 0.000 0.371 149 F C -0.189 175.585 175.800 -0.044 0.000 1.078 149 F CA -0.182 57.816 58.000 -0.002 0.000 1.195 149 F CB 0.386 39.463 39.000 0.128 0.000 1.099 149 F HN 0.320 nan 8.300 nan 0.000 0.548 150 I N 6.651 126.833 120.570 -0.646 0.000 2.297 150 I HA 0.585 4.756 4.170 0.001 0.000 0.291 150 I C 0.543 176.218 176.117 -0.737 0.000 1.033 150 I CA -0.098 60.824 61.300 -0.630 0.000 1.253 150 I CB -0.005 37.542 38.000 -0.754 0.000 1.396 150 I HN 0.764 nan 8.210 nan 0.000 0.476 151 G N 6.549 115.127 108.800 -0.369 0.000 2.339 151 G HA2 0.155 4.115 3.960 0.001 0.000 0.275 151 G HA3 0.155 4.115 3.960 0.001 0.000 0.275 151 G C -1.374 173.596 174.900 0.117 0.000 1.323 151 G CA -0.645 44.359 45.100 -0.158 0.000 0.927 151 G HN 0.406 nan 8.290 nan 0.000 0.486 152 E N 0.245 120.556 120.200 0.184 0.000 2.408 152 E HA 0.407 4.758 4.350 0.001 0.000 0.275 152 E C -0.924 175.750 176.600 0.123 0.000 0.935 152 E CA -0.367 56.122 56.400 0.148 0.000 0.775 152 E CB 1.899 31.641 29.700 0.069 0.000 1.277 152 E HN 0.671 nan 8.360 nan 0.000 0.455 153 D N 1.628 122.051 120.400 0.039 0.000 2.737 153 D HA -0.228 4.413 4.640 0.001 0.000 0.233 153 D C -0.419 175.796 176.300 -0.142 0.000 1.155 153 D CA 1.435 55.407 54.000 -0.047 0.000 0.667 153 D CB -0.735 40.053 40.800 -0.019 0.000 1.060 153 D HN 0.746 nan 8.370 nan 0.000 0.427 154 E N -2.568 117.472 120.200 -0.266 0.000 3.170 154 E HA -0.252 4.099 4.350 0.001 0.000 0.284 154 E C -0.235 176.270 176.600 -0.158 0.000 0.967 154 E CA 0.579 56.546 56.400 -0.721 0.000 0.919 154 E CB -0.581 28.471 29.700 -1.079 0.000 1.469 154 E HN 0.249 nan 8.360 nan 0.000 0.444 155 L N 0.495 121.830 121.223 0.187 0.000 2.346 155 L HA 0.469 4.810 4.340 0.001 0.000 0.276 155 L C -1.990 175.068 176.870 0.313 0.000 1.006 155 L CA -2.347 52.651 54.840 0.263 0.000 0.817 155 L CB 0.743 42.862 42.059 0.100 0.000 1.272 155 L HN -0.209 nan 8.230 nan 0.000 0.421 156 P HA 0.191 nan 4.420 nan 0.000 0.274 156 P C -0.764 176.449 177.300 -0.144 0.000 1.231 156 P CA -0.527 62.453 63.100 -0.200 0.000 0.790 156 P CB 0.691 32.294 31.700 -0.161 0.000 0.951 157 A N 4.142 126.820 122.820 -0.236 0.000 2.483 157 A HA 0.371 4.692 4.320 0.001 0.000 0.238 157 A C -1.800 175.734 177.584 -0.083 0.000 1.070 157 A CA -0.847 51.105 52.037 -0.142 0.000 0.770 157 A CB -1.374 17.505 19.000 -0.200 0.000 1.008 157 A HN 0.461 nan 8.150 nan 0.000 0.497 158 P HA 0.258 nan 4.420 nan 0.000 0.277 158 P C 0.121 177.426 177.300 0.008 0.000 1.240 158 P CA -0.104 62.995 63.100 -0.002 0.000 0.798 158 P CB 0.652 32.367 31.700 0.025 0.000 0.979 159 T N -1.020 113.520 114.554 -0.023 0.000 2.828 159 T HA 0.214 4.565 4.350 0.001 0.000 0.290 159 T C 1.668 176.320 174.700 -0.081 0.000 1.019 159 T CA -0.714 61.356 62.100 -0.050 0.000 1.031 159 T CB 0.151 68.967 68.868 -0.086 0.000 1.001 159 T HN 0.225 nan 8.240 nan 0.000 0.531 160 L N 1.436 122.570 121.223 -0.148 0.000 2.079 160 L HA -0.115 4.226 4.340 0.001 0.000 0.210 160 L C 2.959 179.706 176.870 -0.206 0.000 1.081 160 L CA 1.385 56.108 54.840 -0.195 0.000 0.752 160 L CB -0.968 40.880 42.059 -0.351 0.000 0.896 160 L HN 0.795 nan 8.230 nan 0.000 0.433 161 V N -2.846 116.852 119.914 -0.361 0.000 2.407 161 V HA -0.232 3.888 4.120 0.001 0.000 0.248 161 V C 2.004 178.022 176.094 -0.126 0.000 1.055 161 V CA 1.682 63.791 62.300 -0.318 0.000 1.049 161 V CB -0.747 30.666 31.823 -0.683 0.000 0.662 161 V HN 0.444 nan 8.190 nan 0.000 0.455 162 E N 0.533 120.673 120.200 -0.099 0.000 2.152 162 E HA -0.012 4.339 4.350 0.001 0.000 0.192 162 E C 2.234 178.827 176.600 -0.013 0.000 0.983 162 E CA 1.191 57.569 56.400 -0.036 0.000 0.818 162 E CB -0.230 29.456 29.700 -0.024 0.000 0.758 162 E HN 0.578 nan 8.360 nan 0.000 0.467 163 L N 0.239 121.452 121.223 -0.017 0.000 1.994 163 L HA -0.151 4.190 4.340 0.001 0.000 0.208 163 L C 1.955 178.819 176.870 -0.011 0.000 1.071 163 L CA 1.139 55.972 54.840 -0.011 0.000 0.745 163 L CB -1.146 40.894 42.059 -0.033 0.000 0.892 163 L HN 0.344 nan 8.230 nan 0.000 0.431 164 G N -0.086 108.718 108.800 0.006 0.000 2.690 164 G HA2 -0.432 3.529 3.960 0.001 0.000 0.334 164 G HA3 -0.432 3.529 3.960 0.001 0.000 0.334 164 G C 1.129 176.071 174.900 0.071 0.000 1.250 164 G CA 0.734 45.882 45.100 0.080 0.000 0.994 164 G HN 0.239 nan 8.290 nan 0.000 0.549 165 R N 0.783 121.337 120.500 0.090 0.000 2.159 165 R HA -0.064 4.277 4.340 0.001 0.000 0.237 165 R C 2.358 178.681 176.300 0.040 0.000 1.131 165 R CA 1.484 57.639 56.100 0.093 0.000 0.982 165 R CB -0.394 29.939 30.300 0.054 0.000 0.868 165 R HN 0.623 nan 8.270 nan 0.000 0.453 166 E N 0.694 120.894 120.200 -0.000 0.000 2.274 166 E HA -0.054 4.297 4.350 0.001 0.000 0.194 166 E C 2.050 178.612 176.600 -0.063 0.000 0.996 166 E CA 0.289 56.681 56.400 -0.015 0.000 0.840 166 E CB -0.045 29.654 29.700 -0.001 0.000 0.772 166 E HN 0.327 nan 8.360 nan 0.000 0.491 167 L N 0.678 121.803 121.223 -0.164 0.000 2.127 167 L HA -0.198 4.142 4.340 0.001 0.000 0.211 167 L C 2.157 178.918 176.870 -0.182 0.000 1.089 167 L CA 1.202 55.866 54.840 -0.294 0.000 0.757 167 L CB -0.205 41.429 42.059 -0.708 0.000 0.899 167 L HN 0.014 nan 8.230 nan 0.000 0.434 168 K N -0.153 120.205 120.400 -0.070 0.000 2.442 168 K HA -0.108 4.212 4.320 0.001 0.000 0.198 168 K C 1.054 177.659 176.600 0.008 0.000 1.042 168 K CA 0.677 56.978 56.287 0.023 0.000 0.958 168 K CB 0.048 32.596 32.500 0.080 0.000 0.766 168 K HN 0.399 nan 8.250 nan 0.000 0.474 169 E N 0.152 120.348 120.200 -0.006 0.000 2.498 169 E HA 0.063 4.414 4.350 0.001 0.000 0.203 169 E C 1.169 177.774 176.600 0.008 0.000 1.013 169 E CA 0.161 56.565 56.400 0.007 0.000 0.927 169 E CB 0.384 30.092 29.700 0.013 0.000 1.012 169 E HN 0.265 nan 8.360 nan 0.000 0.482 170 L N 1.034 122.250 121.223 -0.012 0.000 2.808 170 L HA 0.148 4.489 4.340 0.001 0.000 0.246 170 L C -0.183 176.689 176.870 0.004 0.000 1.153 170 L CA -0.195 54.644 54.840 -0.001 0.000 0.956 170 L CB 0.064 42.095 42.059 -0.047 0.000 1.270 170 L HN -0.066 nan 8.230 nan 0.000 0.528 171 D N 0.156 120.560 120.400 0.006 0.000 3.026 171 D HA -0.165 4.476 4.640 0.001 0.000 0.248 171 D C 0.685 176.992 176.300 0.012 0.000 1.100 171 D CA 0.479 54.489 54.000 0.017 0.000 0.855 171 D CB -0.802 40.019 40.800 0.033 0.000 1.011 171 D HN 0.016 nan 8.370 nan 0.000 0.423 172 V N 1.690 121.614 119.914 0.017 0.000 2.809 172 V HA -0.103 4.018 4.120 0.001 0.000 0.256 172 V C 2.127 178.274 176.094 0.088 0.000 1.080 172 V CA 2.521 64.857 62.300 0.060 0.000 1.102 172 V CB 0.006 31.871 31.823 0.070 0.000 0.705 172 V HN 0.469 nan 8.190 nan 0.000 0.475 173 E N 0.022 120.253 120.200 0.051 0.000 2.106 173 E HA -0.067 4.284 4.350 0.001 0.000 0.192 173 E C 2.134 178.779 176.600 0.074 0.000 0.984 173 E CA 1.303 57.732 56.400 0.048 0.000 0.806 173 E CB -0.531 29.183 29.700 0.023 0.000 0.750 173 E HN 0.639 nan 8.360 nan 0.000 0.458 174 G N 0.511 109.339 108.800 0.047 0.000 2.402 174 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 174 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 174 G C 1.561 176.473 174.900 0.020 0.000 1.162 174 G CA 0.715 45.837 45.100 0.036 0.000 0.777 174 G HN 0.219 nan 8.290 nan 0.000 0.539 175 I N -0.261 120.320 120.570 0.018 0.000 2.226 175 I HA -0.106 4.065 4.170 0.001 0.000 0.245 175 I C 2.394 178.455 176.117 -0.093 0.000 1.100 175 I CA 0.823 62.127 61.300 0.006 0.000 1.374 175 I CB -0.243 37.735 38.000 -0.037 0.000 1.057 175 I HN 0.181 nan 8.210 nan 0.000 0.413 176 F N 2.360 122.043 119.950 -0.445 0.000 2.091 176 F HA -0.287 4.241 4.527 0.001 0.000 0.299 176 F C 2.310 177.891 175.800 -0.364 0.000 1.103 176 F CA 1.831 59.343 58.000 -0.813 0.000 1.228 176 F CB -0.466 38.061 39.000 -0.789 0.000 0.984 176 F HN 0.086 nan 8.300 nan 0.000 0.477 177 N N 0.414 118.987 118.700 -0.212 0.000 2.244 177 N HA -0.179 4.562 4.740 0.001 0.000 0.183 177 N C 1.595 176.958 175.510 -0.244 0.000 1.016 177 N CA 1.391 54.291 53.050 -0.249 0.000 0.866 177 N CB -0.670 37.780 38.487 -0.062 0.000 0.980 177 N HN 0.431 nan 8.380 nan 0.000 0.430 178 D N 0.534 120.835 120.400 -0.165 0.000 2.149 178 D HA -0.047 4.593 4.640 0.001 0.000 0.201 178 D C 1.895 178.113 176.300 -0.137 0.000 0.972 178 D CA 0.399 54.328 54.000 -0.118 0.000 0.835 178 D CB 0.075 40.856 40.800 -0.031 0.000 0.966 178 D HN -0.073 nan 8.370 nan 0.000 0.476 179 V N 0.188 120.024 119.914 -0.129 0.000 2.295 179 V HA -0.215 3.906 4.120 0.001 0.000 0.246 179 V C 2.778 178.822 176.094 -0.083 0.000 1.049 179 V CA 1.308 63.611 62.300 0.005 0.000 1.024 179 V CB -0.454 31.388 31.823 0.032 0.000 0.648 179 V HN 0.100 nan 8.190 nan 0.000 0.447 180 V N -0.067 119.638 119.914 -0.348 0.000 2.295 180 V HA -0.251 3.870 4.120 0.001 0.000 0.246 180 V C 2.603 178.592 176.094 -0.175 0.000 1.049 180 V CA 2.220 64.328 62.300 -0.320 0.000 1.024 180 V CB -0.635 30.859 31.823 -0.548 0.000 0.648 180 V HN 0.607 nan 8.190 nan 0.000 0.447 181 E N 1.146 121.236 120.200 -0.183 0.000 2.097 181 E HA -0.248 4.103 4.350 0.001 0.000 0.196 181 E C 1.825 178.343 176.600 -0.137 0.000 1.000 181 E CA 2.268 58.585 56.400 -0.138 0.000 0.804 181 E CB -0.565 29.053 29.700 -0.137 0.000 0.740 181 E HN 0.729 nan 8.360 nan 0.000 0.454 182 N N -0.990 117.594 118.700 -0.193 0.000 2.188 182 N HA -0.110 4.631 4.740 0.001 0.000 0.184 182 N C 1.725 177.160 175.510 -0.124 0.000 1.018 182 N CA 1.497 54.359 53.050 -0.314 0.000 0.858 182 N CB 0.030 38.057 38.487 -0.767 0.000 0.989 182 N HN 0.022 nan 8.380 nan 0.000 0.426 183 V N 1.146 121.103 119.914 0.072 0.000 2.343 183 V HA -0.236 3.884 4.120 0.001 0.000 0.247 183 V C 2.230 178.385 176.094 0.100 0.000 1.051 183 V CA 1.480 63.889 62.300 0.180 0.000 1.036 183 V CB -0.532 31.382 31.823 0.151 0.000 0.654 183 V HN 0.320 nan 8.190 nan 0.000 0.451 184 K N 0.249 120.662 120.400 0.021 0.000 2.009 184 K HA -0.250 4.071 4.320 0.001 0.000 0.210 184 K C 2.421 179.055 176.600 0.057 0.000 1.049 184 K CA 1.835 58.135 56.287 0.021 0.000 0.929 184 K CB -0.140 32.341 32.500 -0.032 0.000 0.714 184 K HN 0.212 nan 8.250 nan 0.000 0.440 185 R N 0.505 121.008 120.500 0.004 0.000 2.083 185 R HA -0.137 4.204 4.340 0.001 0.000 0.237 185 R C 2.325 178.642 176.300 0.029 0.000 1.137 185 R CA 1.499 57.596 56.100 -0.006 0.000 0.951 185 R CB -0.567 29.694 30.300 -0.064 0.000 0.851 185 R HN 0.234 nan 8.270 nan 0.000 0.434 186 L N -0.571 120.682 121.223 0.050 0.000 2.042 186 L HA -0.216 4.125 4.340 0.001 0.000 0.210 186 L C 1.957 178.894 176.870 0.111 0.000 1.076 186 L CA 1.818 56.709 54.840 0.086 0.000 0.749 186 L CB -0.593 41.563 42.059 0.161 0.000 0.893 186 L HN 0.273 nan 8.230 nan 0.000 0.432 187 Y N -0.519 119.804 120.300 0.037 0.000 2.184 187 Y HA -0.217 4.333 4.550 0.001 0.000 0.290 187 Y C 2.532 178.441 175.900 0.016 0.000 1.129 187 Y CA 1.962 60.082 58.100 0.034 0.000 1.144 187 Y CB 0.018 38.498 38.460 0.032 0.000 0.995 187 Y HN 0.304 nan 8.280 nan 0.000 0.513 188 Q N -0.719 119.205 119.800 0.207 0.000 2.163 188 Q HA -0.088 4.253 4.340 0.001 0.000 0.198 188 Q C 1.618 177.631 176.000 0.022 0.000 0.954 188 Q CA 1.199 57.082 55.803 0.134 0.000 0.851 188 Q CB 0.218 29.038 28.738 0.138 0.000 0.928 188 Q HN 0.521 nan 8.270 nan 0.000 0.459 189 E N -0.230 119.976 120.200 0.010 0.000 2.330 189 E HA 0.115 4.466 4.350 0.001 0.000 0.200 189 E C 1.448 178.031 176.600 -0.028 0.000 0.922 189 E CA 0.602 56.994 56.400 -0.012 0.000 0.935 189 E CB 0.361 30.054 29.700 -0.012 0.000 0.917 189 E HN 0.190 nan 8.360 nan 0.000 0.491 190 A N 1.037 123.840 122.820 -0.027 0.000 2.081 190 A HA -0.005 4.316 4.320 0.001 0.000 0.214 190 A C 0.531 178.080 177.584 -0.059 0.000 1.158 190 A CA 0.237 52.253 52.037 -0.035 0.000 0.724 190 A CB -0.167 18.821 19.000 -0.019 0.000 0.826 190 A HN 0.195 nan 8.150 nan 0.000 0.463 191 E N -1.128 119.013 120.200 -0.099 0.000 2.297 191 E HA -0.191 4.160 4.350 0.001 0.000 0.228 191 E C -0.966 175.556 176.600 -0.131 0.000 1.213 191 E CA 0.532 56.825 56.400 -0.178 0.000 0.712 191 E CB -1.795 27.820 29.700 -0.142 0.000 1.202 191 E HN 0.619 nan 8.360 nan 0.000 0.376 192 L N -0.347 120.830 121.223 -0.077 0.000 2.354 192 L HA 0.624 4.965 4.340 0.001 0.000 0.264 192 L C -0.053 176.861 176.870 0.073 0.000 1.008 192 L CA -1.280 53.556 54.840 -0.006 0.000 0.819 192 L CB 2.073 44.136 42.059 0.007 0.000 1.339 192 L HN -0.171 nan 8.230 nan 0.000 0.420 193 V N 1.470 121.452 119.914 0.114 0.000 2.357 193 V HA 0.162 4.282 4.120 0.001 0.000 0.284 193 V C 0.918 177.103 176.094 0.152 0.000 1.018 193 V CA -0.443 61.975 62.300 0.197 0.000 0.841 193 V CB 1.028 33.008 31.823 0.262 0.000 0.991 193 V HN 0.775 nan 8.190 nan 0.000 0.437 194 H N 5.102 124.216 119.070 0.073 0.000 2.265 194 H HA -0.278 4.279 4.556 0.001 0.000 0.293 194 H C 1.807 177.094 175.328 -0.068 0.000 1.089 194 H CA 2.673 58.719 56.048 -0.003 0.000 1.244 194 H CB 0.339 30.079 29.762 -0.037 0.000 1.355 194 H HN 0.978 nan 8.280 nan 0.000 0.485 195 A N -0.196 122.732 122.820 0.180 0.000 3.553 195 A HA -0.224 4.097 4.320 0.001 0.000 0.261 195 A C 0.904 178.470 177.584 -0.031 0.000 1.096 195 A CA 1.547 53.593 52.037 0.015 0.000 1.308 195 A CB -1.914 16.999 19.000 -0.145 0.000 1.084 195 A HN 0.559 nan 8.150 nan 0.000 0.914 196 D N -0.890 119.615 120.400 0.175 0.000 2.945 196 D HA 0.464 5.105 4.640 0.001 0.000 0.366 196 D C -0.573 175.721 176.300 -0.010 0.000 1.352 196 D CA -0.209 53.824 54.000 0.056 0.000 0.810 196 D CB -0.031 40.764 40.800 -0.010 0.000 1.170 196 D HN 0.436 nan 8.370 nan 0.000 0.461 197 L N 1.884 123.025 121.223 -0.137 0.000 2.265 197 L HA 0.628 4.968 4.340 0.001 0.000 0.288 197 L C -0.311 176.414 176.870 -0.241 0.000 1.058 197 L CA 0.218 54.789 54.840 -0.449 0.000 0.809 197 L CB 0.730 42.467 42.059 -0.537 0.000 1.179 197 L HN 0.251 nan 8.230 nan 0.000 0.429 198 S N 2.406 117.946 115.700 -0.267 0.000 2.636 198 S HA 0.287 4.757 4.470 0.001 0.000 0.266 198 S C 0.349 174.777 174.600 -0.286 0.000 1.147 198 S CA -0.218 57.882 58.200 -0.167 0.000 0.815 198 S CB 0.598 63.800 63.200 0.004 0.000 1.119 198 S HN 0.643 nan 8.310 nan 0.000 0.470 199 E N 0.455 120.362 120.200 -0.489 0.000 2.333 199 E HA -0.174 4.177 4.350 0.001 0.000 0.198 199 E C 0.800 177.049 176.600 -0.584 0.000 1.007 199 E CA 1.339 57.229 56.400 -0.850 0.000 0.845 199 E CB -0.636 28.137 29.700 -1.545 0.000 0.766 199 E HN 0.794 nan 8.360 nan 0.000 0.507 200 Y N 1.006 121.144 120.300 -0.271 0.000 2.519 200 Y HA 0.099 4.647 4.550 -0.003 0.000 0.287 200 Y C 1.323 177.138 175.900 -0.142 0.000 1.128 200 Y CA 0.641 58.639 58.100 -0.171 0.000 1.282 200 Y CB 0.227 38.613 38.460 -0.124 0.000 1.027 200 Y HN 0.029 nan 8.280 nan 0.000 0.551 201 N N -0.035 118.639 118.700 -0.042 0.000 2.282 201 N HA 0.284 5.025 4.740 0.001 0.000 0.240 201 N C -0.432 175.012 175.510 -0.109 0.000 1.182 201 N CA 0.261 53.276 53.050 -0.060 0.000 0.874 201 N CB 0.728 39.181 38.487 -0.056 0.000 1.126 201 N HN 0.221 nan 8.380 nan 0.000 0.516 205 I N 7.646 128.043 120.570 -0.288 0.000 2.540 205 I HA 0.325 4.496 4.170 0.001 0.000 0.280 205 I C -0.121 175.751 176.117 -0.408 0.000 1.083 205 I CA 0.161 61.284 61.300 -0.295 0.000 1.080 205 I CB 0.818 38.754 38.000 -0.105 0.000 1.205 205 I HN 0.982 nan 8.210 nan 0.000 0.459 206 D N 4.027 124.042 120.400 -0.641 0.000 2.845 206 D HA -0.247 4.394 4.640 0.001 0.000 0.167 206 D C 0.332 176.401 176.300 -0.385 0.000 1.672 206 D CA 2.224 55.982 54.000 -0.405 0.000 1.924 206 D CB -0.335 40.372 40.800 -0.155 0.000 1.372 206 D HN 0.803 nan 8.370 nan 0.000 0.423 207 K N -0.571 119.596 120.400 -0.389 0.000 2.495 207 K HA 0.641 4.961 4.320 0.001 0.000 0.268 207 K C 0.026 176.566 176.600 -0.100 0.000 1.008 207 K CA -0.882 55.293 56.287 -0.186 0.000 0.882 207 K CB 2.672 35.030 32.500 -0.236 0.000 1.443 207 K HN -0.000 nan 8.250 nan 0.000 0.447 208 V N -1.176 118.790 119.914 0.088 0.000 3.083 208 V HA 0.512 4.633 4.120 0.001 0.000 0.306 208 V C -1.202 174.846 176.094 -0.077 0.000 1.077 208 V CA -0.146 62.287 62.300 0.221 0.000 1.073 208 V CB -0.007 31.993 31.823 0.295 0.000 1.081 208 V HN 0.751 nan 8.190 nan 0.000 0.474 209 Y N 1.412 121.790 120.300 0.129 0.000 2.492 209 Y HA 0.607 5.158 4.550 0.001 0.000 0.346 209 Y C -0.279 175.820 175.900 0.332 0.000 0.997 209 Y CA -0.742 57.417 58.100 0.098 0.000 1.025 209 Y CB 2.166 40.641 38.460 0.025 0.000 1.263 209 Y HN 0.627 nan 8.280 nan 0.000 0.454 210 F N 4.610 124.640 119.950 0.134 0.000 2.404 210 F HA 0.663 5.191 4.527 0.002 0.000 0.339 210 F C 0.289 176.163 175.800 0.123 0.000 1.105 210 F CA -0.845 57.216 58.000 0.101 0.000 1.087 210 F CB 1.113 40.180 39.000 0.110 0.000 1.143 210 F HN 0.326 nan 8.300 nan 0.000 0.491 211 I N -1.332 119.407 120.570 0.283 0.000 3.343 211 I HA 0.700 4.871 4.170 0.001 0.000 0.315 211 I C -0.848 175.383 176.117 0.190 0.000 1.153 211 I CA -0.960 60.445 61.300 0.174 0.000 0.952 211 I CB 1.842 39.881 38.000 0.065 0.000 1.287 211 I HN 0.534 nan 8.210 nan 0.000 0.472 215 Q N 1.546 120.810 119.800 -0.894 0.000 2.424 215 Q HA 0.492 4.833 4.340 0.001 0.000 0.204 215 Q C 1.047 176.788 176.000 -0.432 0.000 0.933 215 Q CA 0.772 56.155 55.803 -0.701 0.000 0.929 215 Q CB -0.163 28.061 28.738 -0.857 0.000 1.037 215 Q HN 0.639 nan 8.270 nan 0.000 0.511 216 A N 1.744 124.308 122.820 -0.427 0.000 2.483 216 A HA 0.412 4.733 4.320 0.001 0.000 0.238 216 A C 0.371 177.882 177.584 -0.122 0.000 1.070 216 A CA 0.137 52.023 52.037 -0.252 0.000 0.770 216 A CB 0.277 19.112 19.000 -0.274 0.000 1.008 216 A HN 0.418 nan 8.150 nan 0.000 0.497 217 V N -0.266 119.642 119.914 -0.010 0.000 3.001 217 V HA 0.756 4.877 4.120 0.001 0.000 0.314 217 V C 0.240 176.380 176.094 0.076 0.000 1.099 217 V CA -0.700 61.629 62.300 0.048 0.000 0.989 217 V CB 1.249 33.071 31.823 -0.002 0.000 1.040 217 V HN 0.834 nan 8.190 nan 0.000 0.434 218 T N 2.247 116.862 114.554 0.102 0.000 2.860 218 T HA 0.287 4.638 4.350 0.001 0.000 0.299 218 T C 1.116 175.854 174.700 0.062 0.000 1.045 218 T CA -0.076 62.060 62.100 0.059 0.000 1.071 218 T CB 0.781 69.688 68.868 0.065 0.000 0.985 218 T HN 0.625 nan 8.240 nan 0.000 0.537 219 L N 1.822 123.031 121.223 -0.024 0.000 2.263 219 L HA -0.045 4.296 4.340 0.001 0.000 0.216 219 L C 2.441 179.324 176.870 0.022 0.000 1.111 219 L CA 1.679 56.488 54.840 -0.052 0.000 0.773 219 L CB -0.709 41.241 42.059 -0.182 0.000 0.906 219 L HN 0.515 nan 8.230 nan 0.000 0.439 220 R N -2.325 118.200 120.500 0.042 0.000 2.246 220 R HA 0.004 4.345 4.340 0.001 0.000 0.199 220 R C 0.699 177.042 176.300 0.071 0.000 0.984 220 R CA -0.155 55.971 56.100 0.043 0.000 1.015 220 R CB -0.145 30.168 30.300 0.022 0.000 0.930 220 R HN 0.319 nan 8.270 nan 0.000 0.475 221 H N 2.079 121.168 119.070 0.032 0.000 3.115 221 H HA -0.004 4.553 4.556 0.002 0.000 0.324 221 H C -1.942 173.379 175.328 -0.011 0.000 1.007 221 H CA -0.966 55.104 56.048 0.037 0.000 1.385 221 H CB 0.656 30.469 29.762 0.085 0.000 1.351 221 H HN -0.062 nan 8.280 nan 0.000 0.592 225 E N 0.498 120.738 120.200 0.067 0.000 2.046 225 E HA -0.120 4.231 4.350 0.001 0.000 0.190 225 E C 2.043 178.701 176.600 0.096 0.000 0.982 225 E CA 1.439 57.899 56.400 0.100 0.000 0.800 225 E CB -0.030 29.713 29.700 0.071 0.000 0.756 225 E HN 0.522 nan 8.360 nan 0.000 0.449 226 S N -0.758 114.953 115.700 0.020 0.000 2.359 226 S HA -0.184 4.287 4.470 0.001 0.000 0.224 226 S C 1.898 176.616 174.600 0.196 0.000 1.035 226 S CA 1.257 59.488 58.200 0.052 0.000 1.018 226 S CB -0.397 62.764 63.200 -0.066 0.000 0.876 226 S HN 0.390 nan 8.310 nan 0.000 0.448 227 Y N 1.510 121.886 120.300 0.128 0.000 2.181 227 Y HA 0.019 4.570 4.550 0.002 0.000 0.288 227 Y C 2.403 178.391 175.900 0.146 0.000 1.146 227 Y CA 0.253 58.438 58.100 0.140 0.000 1.164 227 Y CB -1.010 37.534 38.460 0.139 0.000 0.982 227 Y HN 0.266 nan 8.280 nan 0.000 0.515 228 L N 0.331 121.739 121.223 0.308 0.000 2.046 228 L HA -0.222 4.119 4.340 0.001 0.000 0.208 228 L C 1.837 178.823 176.870 0.193 0.000 1.077 228 L CA 1.919 56.893 54.840 0.223 0.000 0.747 228 L CB -0.443 41.730 42.059 0.190 0.000 0.896 228 L HN 0.297 nan 8.230 nan 0.000 0.432 229 E N -0.499 119.833 120.200 0.221 0.000 2.110 229 E HA -0.276 4.075 4.350 0.001 0.000 0.193 229 E C 2.196 178.995 176.600 0.332 0.000 0.988 229 E CA 1.084 57.681 56.400 0.328 0.000 0.804 229 E CB -0.089 29.848 29.700 0.394 0.000 0.745 229 E HN 0.407 nan 8.360 nan 0.000 0.458 230 R N 0.953 121.604 120.500 0.251 0.000 2.080 230 R HA -0.185 4.156 4.340 0.001 0.000 0.236 230 R C 1.792 178.198 176.300 0.178 0.000 1.137 230 R CA 1.979 58.200 56.100 0.202 0.000 0.943 230 R CB -0.080 30.343 30.300 0.205 0.000 0.846 230 R HN 0.078 nan 8.270 nan 0.000 0.431 231 D N -0.228 120.270 120.400 0.164 0.000 2.154 231 D HA -0.193 4.448 4.640 0.001 0.000 0.190 231 D C 1.899 178.282 176.300 0.138 0.000 1.003 231 D CA 1.666 55.734 54.000 0.112 0.000 0.849 231 D CB -0.376 40.485 40.800 0.101 0.000 0.942 231 D HN 0.105 nan 8.370 nan 0.000 0.446 232 V N 0.601 120.623 119.914 0.179 0.000 2.295 232 V HA -0.227 3.894 4.120 0.001 0.000 0.246 232 V C 2.514 178.783 176.094 0.292 0.000 1.049 232 V CA 1.679 64.103 62.300 0.206 0.000 1.024 232 V CB -0.371 31.535 31.823 0.138 0.000 0.648 232 V HN 0.144 nan 8.190 nan 0.000 0.447 233 R N 0.127 120.821 120.500 0.324 0.000 2.096 233 R HA -0.146 4.195 4.340 0.001 0.000 0.235 233 R C 2.243 178.664 176.300 0.203 0.000 1.127 233 R CA 1.650 57.901 56.100 0.253 0.000 0.968 233 R CB -0.395 29.989 30.300 0.140 0.000 0.861 233 R HN 0.527 nan 8.270 nan 0.000 0.440 234 N N 0.522 119.329 118.700 0.179 0.000 2.120 234 N HA -0.114 4.627 4.740 0.001 0.000 0.188 234 N C 1.690 177.333 175.510 0.223 0.000 1.024 234 N CA 1.047 54.193 53.050 0.159 0.000 0.852 234 N CB -0.130 38.419 38.487 0.104 0.000 1.003 234 N HN 0.119 nan 8.380 nan 0.000 0.424 235 I N 0.959 121.684 120.570 0.258 0.000 2.202 235 I HA -0.158 4.013 4.170 0.001 0.000 0.242 235 I C 1.883 178.340 176.117 0.566 0.000 1.091 235 I CA 0.763 62.318 61.300 0.425 0.000 1.368 235 I CB -0.830 37.382 38.000 0.353 0.000 1.058 235 I HN 0.016 nan 8.210 nan 0.000 0.410 236 I N 0.512 121.332 120.570 0.417 0.000 2.163 236 I HA -0.243 3.928 4.170 0.001 0.000 0.243 236 I C 2.663 178.936 176.117 0.261 0.000 1.085 236 I CA 1.288 62.794 61.300 0.345 0.000 1.347 236 I CB -1.320 36.838 38.000 0.262 0.000 1.044 236 I HN 0.282 nan 8.210 nan 0.000 0.408 237 R N 0.094 120.728 120.500 0.223 0.000 2.081 237 R HA -0.210 4.131 4.340 0.001 0.000 0.235 237 R C 2.415 178.797 176.300 0.138 0.000 1.131 237 R CA 1.415 57.602 56.100 0.144 0.000 0.960 237 R CB -0.665 29.706 30.300 0.118 0.000 0.856 237 R HN 0.289 nan 8.270 nan 0.000 0.436 238 F N 0.205 120.190 119.950 0.059 0.000 2.146 238 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 238 F C 1.621 177.392 175.800 -0.049 0.000 1.096 238 F CA 1.384 59.354 58.000 -0.049 0.000 1.275 238 F CB -0.403 38.502 39.000 -0.158 0.000 1.008 238 F HN -0.089 nan 8.300 nan 0.000 0.480 239 F N 0.443 120.457 119.950 0.106 0.000 2.558 239 F HA -0.048 4.482 4.527 0.005 0.000 0.298 239 F C 2.787 178.515 175.800 -0.119 0.000 1.119 239 F CA 0.940 58.940 58.000 -0.000 0.000 1.451 239 F CB -0.897 38.168 39.000 0.108 0.000 1.091 239 F HN 0.090 nan 8.300 nan 0.000 0.563 240 S N 0.393 116.097 115.700 0.006 0.000 2.400 240 S HA -0.239 4.232 4.470 0.001 0.000 0.232 240 S C 1.812 176.299 174.600 -0.190 0.000 1.025 240 S CA 1.097 59.251 58.200 -0.077 0.000 0.993 240 S CB -0.549 62.619 63.200 -0.053 0.000 0.808 240 S HN 0.418 nan 8.310 nan 0.000 0.478 241 K N -0.017 120.168 120.400 -0.359 0.000 2.362 241 K HA -0.023 4.298 4.320 0.001 0.000 0.200 241 K C 0.487 176.593 176.600 -0.824 0.000 1.046 241 K CA 1.153 57.064 56.287 -0.628 0.000 0.952 241 K CB -0.255 31.722 32.500 -0.871 0.000 0.753 241 K HN 0.588 nan 8.250 nan 0.000 0.466 242 Y N -0.557 119.595 120.300 -0.245 0.000 2.607 242 Y HA 0.243 4.794 4.550 0.001 0.000 0.266 242 Y C 1.278 177.118 175.900 -0.100 0.000 1.178 242 Y CA -0.102 57.895 58.100 -0.173 0.000 1.226 242 Y CB 0.979 39.324 38.460 -0.192 0.000 1.144 242 Y HN 0.175 nan 8.280 nan 0.000 0.528 243 G N -0.204 108.576 108.800 -0.033 0.000 2.175 243 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 243 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 243 G C -0.104 174.767 174.900 -0.048 0.000 0.982 243 G CA 0.077 45.157 45.100 -0.034 0.000 0.641 243 G HN 0.103 nan 8.290 nan 0.000 0.527 244 V N 2.394 122.275 119.914 -0.055 0.000 2.470 244 V HA 0.430 4.551 4.120 0.001 0.000 0.276 244 V C 0.203 176.165 176.094 -0.220 0.000 1.040 244 V CA -0.314 61.873 62.300 -0.188 0.000 1.008 244 V CB 1.352 32.961 31.823 -0.356 0.000 0.990 244 V HN 0.239 nan 8.190 nan 0.000 0.477 245 K N 4.339 124.616 120.400 -0.205 0.000 2.213 245 K HA 0.853 5.173 4.320 0.001 0.000 0.270 245 K C -0.305 176.194 176.600 -0.168 0.000 1.002 245 K CA -0.199 56.004 56.287 -0.141 0.000 0.868 245 K CB 1.982 34.433 32.500 -0.081 0.000 1.093 245 K HN 0.788 nan 8.250 nan 0.000 0.454 246 A N 2.553 125.307 122.820 -0.111 0.000 2.574 246 A HA 0.522 4.842 4.320 0.001 0.000 0.297 246 A C -1.444 176.170 177.584 0.051 0.000 1.062 246 A CA -0.803 51.210 52.037 -0.040 0.000 0.686 246 A CB 1.286 20.248 19.000 -0.062 0.000 1.285 246 A HN 0.565 nan 8.150 nan 0.000 0.403 247 D N 0.764 121.214 120.400 0.084 0.000 2.192 247 D HA 0.368 5.009 4.640 0.001 0.000 0.246 247 D C 0.784 177.181 176.300 0.161 0.000 1.042 247 D CA -0.273 53.796 54.000 0.115 0.000 0.847 247 D CB 1.416 42.266 40.800 0.083 0.000 1.186 247 D HN 0.395 nan 8.370 nan 0.000 0.461 248 F N 2.310 122.290 119.950 0.050 0.000 2.087 248 F HA -0.228 4.300 4.527 0.002 0.000 0.299 248 F C 2.113 177.936 175.800 0.039 0.000 1.100 248 F CA 1.944 59.976 58.000 0.053 0.000 1.226 248 F CB 0.226 39.252 39.000 0.045 0.000 0.983 248 F HN 0.507 nan 8.300 nan 0.000 0.479 249 E N 0.343 120.538 120.200 -0.009 0.000 2.107 249 E HA -0.157 4.194 4.350 0.001 0.000 0.191 249 E C 1.273 177.793 176.600 -0.132 0.000 0.982 249 E CA 0.448 56.772 56.400 -0.126 0.000 0.809 249 E CB -0.318 29.399 29.700 0.028 0.000 0.756 249 E HN 0.606 nan 8.360 nan 0.000 0.459 253 K N 0.064 120.345 120.400 -0.197 0.000 2.167 253 K HA -0.073 4.248 4.320 0.001 0.000 0.203 253 K C 1.706 178.228 176.600 -0.129 0.000 1.052 253 K CA 1.290 57.489 56.287 -0.147 0.000 0.956 253 K CB 0.155 32.596 32.500 -0.098 0.000 0.735 253 K HN 0.293 nan 8.250 nan 0.000 0.451 254 E N 0.626 120.756 120.200 -0.117 0.000 2.028 254 E HA -0.138 4.213 4.350 0.001 0.000 0.191 254 E C 1.956 178.486 176.600 -0.116 0.000 0.988 254 E CA 1.169 57.513 56.400 -0.093 0.000 0.799 254 E CB -0.058 29.596 29.700 -0.075 0.000 0.755 254 E HN 0.105 nan 8.360 nan 0.000 0.447 255 V N 1.726 121.547 119.914 -0.155 0.000 2.332 255 V HA -0.245 3.876 4.120 0.001 0.000 0.248 255 V C 2.194 178.115 176.094 -0.289 0.000 1.055 255 V CA 2.063 64.253 62.300 -0.184 0.000 1.038 255 V CB -0.357 31.347 31.823 -0.198 0.000 0.651 255 V HN 0.232 nan 8.190 nan 0.000 0.450 256 K N -0.057 120.109 120.400 -0.389 0.000 2.487 256 K HA 0.324 4.644 4.320 0.001 0.000 0.192 256 K C 1.025 177.539 176.600 -0.144 0.000 1.027 256 K CA 0.612 56.615 56.287 -0.473 0.000 1.054 256 K CB 0.100 32.291 32.500 -0.516 0.000 0.824 256 K HN 0.547 nan 8.250 nan 0.000 0.510 257 G N 0.000 108.744 108.800 -0.094 0.000 5.446 257 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 257 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 257 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 257 G HN 0.000 nan 8.290 nan 0.000 0.925