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 1c9b_1_E DATA FIRST_RESID 110 DATA SEQUENCE SDRAMMNAFK EITTMADRIN LPRNIVDRTN NLFKQVYEQK SLKGRANDAI DATA SEQUENCE ASACLYIACR QEGVPRTFKE ICAVSRISKK EIGRCFKLIL KALETSVDLI DATA SEQUENCE TTGDFMSRFC SNLCLPKQVQ MAATHIARKA VELDLVPGRS PISVAAAAIY DATA SEQUENCE MASQASAEKR TQKEIGDIAG VADVTIRQSY RLIYPRAPDL FPTDFKFDTP DATA SEQUENCE VDKLPQL 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 110 S HA 0.000 nan 4.470 nan 0.000 0.327 110 S C 0.000 174.639 174.600 0.065 0.000 1.055 110 S CA 0.000 58.228 58.200 0.047 0.000 1.107 110 S CB 0.000 63.240 63.200 0.067 0.000 0.593 111 D N 2.110 122.565 120.400 0.093 0.000 2.178 111 D HA 0.001 4.641 4.640 -0.000 0.000 0.201 111 D C 1.321 177.585 176.300 -0.060 0.000 0.980 111 D CA 0.800 54.877 54.000 0.128 0.000 0.842 111 D CB 0.043 40.945 40.800 0.170 0.000 0.948 111 D HN 0.056 nan 8.370 nan 0.000 0.472 112 R N 0.581 121.046 120.500 -0.059 0.000 3.385 112 R HA 0.236 4.576 4.340 -0.000 0.000 0.236 112 R C 0.677 176.878 176.300 -0.165 0.000 1.663 112 R CA -0.101 55.927 56.100 -0.121 0.000 1.444 112 R CB -0.836 29.421 30.300 -0.073 0.000 1.218 112 R HN 0.087 nan 8.270 nan 0.000 0.575 113 A N -0.237 122.465 122.820 -0.198 0.000 2.275 113 A HA 0.118 4.437 4.320 -0.000 0.000 0.212 113 A C 1.802 179.181 177.584 -0.343 0.000 1.201 113 A CA -0.012 51.907 52.037 -0.196 0.000 0.843 113 A CB -0.051 18.881 19.000 -0.113 0.000 0.873 113 A HN 0.197 nan 8.150 nan 0.000 0.492 114 M N -1.222 118.088 119.600 -0.483 0.000 2.319 114 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 114 M C 2.263 178.007 176.300 -0.927 0.000 1.068 114 M CA 1.139 55.998 55.300 -0.736 0.000 1.118 114 M CB -0.374 31.770 32.600 -0.760 0.000 1.395 114 M HN 0.581 nan 8.290 nan 0.000 0.435 115 M N 0.763 120.019 119.600 -0.574 0.000 2.080 115 M HA -0.246 4.234 4.480 -0.000 0.000 0.260 115 M C 1.524 177.675 176.300 -0.248 0.000 1.068 115 M CA 1.855 56.935 55.300 -0.366 0.000 1.109 115 M CB -0.279 32.203 32.600 -0.197 0.000 1.342 115 M HN 0.252 nan 8.290 nan 0.000 0.405 116 N N 0.765 119.329 118.700 -0.227 0.000 2.120 116 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 116 N C 1.662 177.063 175.510 -0.182 0.000 1.024 116 N CA 1.694 54.652 53.050 -0.152 0.000 0.852 116 N CB -0.591 37.828 38.487 -0.115 0.000 1.003 116 N HN 0.433 nan 8.380 nan 0.000 0.424 117 A N 0.719 123.340 122.820 -0.332 0.000 1.902 117 A HA -0.054 4.265 4.320 -0.000 0.000 0.217 117 A C 2.134 179.596 177.584 -0.203 0.000 1.181 117 A CA 0.913 52.674 52.037 -0.460 0.000 0.623 117 A CB -0.973 17.327 19.000 -1.167 0.000 0.818 117 A HN 0.305 nan 8.150 nan 0.000 0.443 118 F N -0.371 119.379 119.950 -0.333 0.000 2.171 118 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 118 F C 2.604 178.318 175.800 -0.143 0.000 1.090 118 F CA 1.122 58.994 58.000 -0.213 0.000 1.293 118 F CB -0.044 38.869 39.000 -0.144 0.000 1.013 118 F HN 0.179 nan 8.300 nan 0.000 0.486 119 K N 0.839 121.278 120.400 0.066 0.000 2.025 119 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 119 K C 1.909 178.506 176.600 -0.004 0.000 1.049 119 K CA 1.661 57.959 56.287 0.018 0.000 0.933 119 K CB -0.257 32.238 32.500 -0.008 0.000 0.714 119 K HN 0.121 nan 8.250 nan 0.000 0.438 120 E N 1.102 121.285 120.200 -0.028 0.000 2.077 120 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 120 E C 1.932 178.521 176.600 -0.018 0.000 0.989 120 E CA 1.199 57.584 56.400 -0.026 0.000 0.800 120 E CB -0.207 29.468 29.700 -0.041 0.000 0.746 120 E HN 0.290 nan 8.360 nan 0.000 0.452 121 I N 0.115 120.668 120.570 -0.030 0.000 2.163 121 I HA -0.304 3.865 4.170 -0.000 0.000 0.243 121 I C 2.215 178.321 176.117 -0.019 0.000 1.085 121 I CA 1.696 62.982 61.300 -0.024 0.000 1.347 121 I CB -0.423 37.550 38.000 -0.045 0.000 1.044 121 I HN 0.190 nan 8.210 nan 0.000 0.408 122 T N -0.553 113.989 114.554 -0.020 0.000 2.746 122 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 122 T C 1.989 176.683 174.700 -0.009 0.000 1.039 122 T CA 2.112 64.200 62.100 -0.020 0.000 1.142 122 T CB -0.484 68.375 68.868 -0.014 0.000 0.866 122 T HN 0.542 nan 8.240 nan 0.000 0.444 123 T N 1.422 115.974 114.554 -0.004 0.000 2.777 123 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 123 T C 2.069 176.772 174.700 0.005 0.000 1.040 123 T CA 1.121 63.221 62.100 0.001 0.000 1.141 123 T CB -0.469 68.400 68.868 0.002 0.000 0.868 123 T HN 0.293 nan 8.240 nan 0.000 0.444 124 M N 1.096 120.701 119.600 0.008 0.000 2.080 124 M HA 0.020 4.500 4.480 -0.000 0.000 0.260 124 M C 2.984 179.292 176.300 0.014 0.000 1.068 124 M CA 1.934 57.244 55.300 0.017 0.000 1.109 124 M CB -0.757 31.859 32.600 0.027 0.000 1.342 124 M HN 0.487 nan 8.290 nan 0.000 0.405 125 A N 0.590 123.413 122.820 0.005 0.000 1.892 125 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 125 A C 1.702 179.285 177.584 -0.001 0.000 1.188 125 A CA 2.418 54.454 52.037 -0.002 0.000 0.631 125 A CB -0.972 18.019 19.000 -0.015 0.000 0.822 125 A HN 0.416 nan 8.150 nan 0.000 0.447 126 D N -0.677 119.722 120.400 -0.001 0.000 2.149 126 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 126 D C 2.100 178.403 176.300 0.006 0.000 0.990 126 D CA 1.056 55.056 54.000 0.000 0.000 0.839 126 D CB -0.324 40.475 40.800 -0.001 0.000 0.948 126 D HN 0.448 nan 8.370 nan 0.000 0.460 127 R N 0.163 120.669 120.500 0.010 0.000 2.249 127 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 127 R C 1.392 177.702 176.300 0.018 0.000 1.121 127 R CA 0.847 56.956 56.100 0.014 0.000 0.997 127 R CB -0.195 30.116 30.300 0.018 0.000 0.867 127 R HN 0.414 nan 8.270 nan 0.000 0.465 128 I N -3.651 116.929 120.570 0.017 0.000 3.966 128 I HA 0.242 4.412 4.170 -0.000 0.000 0.324 128 I C -0.962 175.163 176.117 0.014 0.000 1.517 128 I CA -0.738 60.574 61.300 0.021 0.000 1.117 128 I CB -0.008 38.008 38.000 0.028 0.000 1.190 128 I HN -0.117 nan 8.210 nan 0.000 0.466 129 N N 2.712 121.416 118.700 0.007 0.000 2.642 129 N HA -0.142 4.598 4.740 -0.000 0.000 0.269 129 N C -0.759 174.749 175.510 -0.004 0.000 1.073 129 N CA 0.475 53.526 53.050 0.001 0.000 0.748 129 N CB -0.784 37.705 38.487 0.004 0.000 0.894 129 N HN 0.495 nan 8.380 nan 0.000 0.548 130 L N 1.132 122.349 121.223 -0.010 0.000 2.312 130 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 130 L C -1.285 175.571 176.870 -0.024 0.000 1.070 130 L CA -1.823 53.006 54.840 -0.018 0.000 0.805 130 L CB 0.498 42.544 42.059 -0.022 0.000 1.174 130 L HN 0.117 nan 8.230 nan 0.000 0.434 131 P HA 0.000 nan 4.420 nan 0.000 0.269 131 P C 0.168 177.446 177.300 -0.035 0.000 1.217 131 P CA -0.368 62.715 63.100 -0.029 0.000 0.783 131 P CB 0.878 32.559 31.700 -0.031 0.000 0.898 132 R N 2.715 123.194 120.500 -0.035 0.000 2.105 132 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 132 R C 2.080 178.350 176.300 -0.049 0.000 1.135 132 R CA 2.512 58.587 56.100 -0.042 0.000 0.967 132 R CB -1.032 29.246 30.300 -0.038 0.000 0.861 132 R HN 0.687 nan 8.270 nan 0.000 0.442 133 N N -0.350 118.324 118.700 -0.044 0.000 2.104 133 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 133 N C 1.670 177.150 175.510 -0.050 0.000 1.024 133 N CA 1.760 54.783 53.050 -0.045 0.000 0.853 133 N CB -0.393 38.069 38.487 -0.041 0.000 1.008 133 N HN 0.231 nan 8.380 nan 0.000 0.424 134 I N 0.699 121.239 120.570 -0.050 0.000 2.142 134 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 134 I C 2.097 178.181 176.117 -0.054 0.000 1.078 134 I CA 0.985 62.254 61.300 -0.051 0.000 1.343 134 I CB -0.352 37.617 38.000 -0.051 0.000 1.046 134 I HN 0.093 nan 8.210 nan 0.000 0.405 135 V N 0.842 120.719 119.914 -0.061 0.000 2.332 135 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 135 V C 2.116 178.138 176.094 -0.120 0.000 1.055 135 V CA 2.048 64.299 62.300 -0.083 0.000 1.038 135 V CB -0.746 31.027 31.823 -0.082 0.000 0.651 135 V HN 0.389 nan 8.190 nan 0.000 0.450 136 D N -0.265 120.070 120.400 -0.109 0.000 2.084 136 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 136 D C 2.330 178.569 176.300 -0.102 0.000 0.990 136 D CA 1.434 55.359 54.000 -0.124 0.000 0.826 136 D CB -0.301 40.448 40.800 -0.086 0.000 0.971 136 D HN 0.218 nan 8.370 nan 0.000 0.453 137 R N 0.438 120.900 120.500 -0.062 0.000 2.083 137 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 137 R C 2.123 178.416 176.300 -0.013 0.000 1.137 137 R CA 1.920 58.001 56.100 -0.032 0.000 0.951 137 R CB -1.011 29.273 30.300 -0.026 0.000 0.851 137 R HN 0.105 nan 8.270 nan 0.000 0.434 138 T N 0.388 114.929 114.554 -0.021 0.000 2.665 138 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 138 T C 1.501 176.222 174.700 0.035 0.000 1.035 138 T CA 1.963 64.075 62.100 0.021 0.000 1.151 138 T CB -0.450 68.420 68.868 0.004 0.000 0.862 138 T HN 0.501 nan 8.240 nan 0.000 0.438 139 N N 0.953 119.582 118.700 -0.117 0.000 2.166 139 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 139 N C 1.869 177.392 175.510 0.022 0.000 1.019 139 N CA 0.880 53.773 53.050 -0.262 0.000 0.856 139 N CB -0.149 37.807 38.487 -0.886 0.000 0.993 139 N HN 0.260 nan 8.380 nan 0.000 0.426 140 N N 1.309 120.011 118.700 0.003 0.000 2.058 140 N HA -0.072 4.668 4.740 -0.000 0.000 0.191 140 N C 1.822 177.412 175.510 0.132 0.000 1.037 140 N CA 0.737 53.831 53.050 0.073 0.000 0.848 140 N CB -0.507 37.997 38.487 0.029 0.000 1.021 140 N HN 0.212 nan 8.380 nan 0.000 0.422 141 L N -0.419 120.878 121.223 0.123 0.000 2.012 141 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 141 L C 2.223 179.209 176.870 0.194 0.000 1.073 141 L CA 1.227 56.148 54.840 0.134 0.000 0.748 141 L CB -0.473 41.663 42.059 0.128 0.000 0.891 141 L HN 0.098 nan 8.230 nan 0.000 0.431 142 F N 0.973 121.004 119.950 0.135 0.000 2.102 142 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 142 F C 2.660 178.593 175.800 0.222 0.000 1.105 142 F CA 1.967 60.079 58.000 0.187 0.000 1.239 142 F CB -0.165 38.971 39.000 0.226 0.000 0.991 142 F HN -0.116 nan 8.300 nan 0.000 0.474 143 K N 0.060 120.757 120.400 0.494 0.000 2.063 143 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 143 K C 2.283 178.995 176.600 0.187 0.000 1.048 143 K CA 1.784 58.293 56.287 0.369 0.000 0.928 143 K CB -0.335 32.392 32.500 0.378 0.000 0.713 143 K HN 0.441 nan 8.250 nan 0.000 0.442 144 Q N 0.014 119.894 119.800 0.133 0.000 1.975 144 Q HA -0.166 4.174 4.340 -0.000 0.000 0.205 144 Q C 2.044 178.053 176.000 0.014 0.000 0.990 144 Q CA 2.142 57.986 55.803 0.068 0.000 0.845 144 Q CB -0.020 28.753 28.738 0.057 0.000 0.913 144 Q HN 0.204 nan 8.270 nan 0.000 0.420 145 V N 0.149 120.049 119.914 -0.023 0.000 2.287 145 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 145 V C 1.970 177.978 176.094 -0.144 0.000 1.053 145 V CA 2.146 64.393 62.300 -0.088 0.000 1.027 145 V CB -0.800 30.955 31.823 -0.113 0.000 0.646 145 V HN 0.463 nan 8.190 nan 0.000 0.447 146 Y N 1.193 121.295 120.300 -0.331 0.000 2.070 146 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 146 Y C 2.634 178.455 175.900 -0.133 0.000 1.148 146 Y CA 2.294 60.206 58.100 -0.313 0.000 1.125 146 Y CB -0.162 38.057 38.460 -0.402 0.000 0.975 146 Y HN 0.319 nan 8.280 nan 0.000 0.492 147 E N -0.439 119.795 120.200 0.058 0.000 2.268 147 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 147 E C 2.084 178.643 176.600 -0.068 0.000 0.995 147 E CA 0.964 57.373 56.400 0.016 0.000 0.836 147 E CB -0.140 29.618 29.700 0.096 0.000 0.763 147 E HN 0.616 nan 8.360 nan 0.000 0.491 148 Q N 0.940 120.693 119.800 -0.077 0.000 2.297 148 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 148 Q C -0.129 175.801 176.000 -0.117 0.000 0.962 148 Q CA 0.558 56.315 55.803 -0.076 0.000 0.879 148 Q CB 0.153 28.856 28.738 -0.058 0.000 0.947 148 Q HN 0.028 nan 8.270 nan 0.000 0.462 149 K N -0.108 120.177 120.400 -0.191 0.000 3.150 149 K HA -0.175 4.145 4.320 -0.000 0.000 0.267 149 K C 0.475 176.992 176.600 -0.138 0.000 1.028 149 K CA 0.402 56.561 56.287 -0.214 0.000 0.753 149 K CB -1.884 30.502 32.500 -0.191 0.000 1.288 149 K HN 0.285 nan 8.250 nan 0.000 0.473 150 S N -0.587 115.040 115.700 -0.121 0.000 2.439 150 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 150 S C 0.639 175.195 174.600 -0.073 0.000 1.029 150 S CA 0.180 58.330 58.200 -0.083 0.000 0.946 150 S CB 0.225 63.384 63.200 -0.068 0.000 0.797 150 S HN 0.225 nan 8.310 nan 0.000 0.504 151 L N 2.993 124.165 121.223 -0.084 0.000 2.417 151 L HA 0.387 4.727 4.340 -0.000 0.000 0.258 151 L C -0.023 176.811 176.870 -0.061 0.000 1.088 151 L CA -0.132 54.673 54.840 -0.058 0.000 0.975 151 L CB 0.294 42.329 42.059 -0.040 0.000 1.341 151 L HN 0.040 nan 8.230 nan 0.000 0.431 152 K N 0.666 121.032 120.400 -0.057 0.000 2.219 152 K HA 0.510 4.829 4.320 -0.000 0.000 0.258 152 K C 1.194 177.778 176.600 -0.026 0.000 1.008 152 K CA 0.174 56.430 56.287 -0.051 0.000 0.928 152 K CB 0.492 32.963 32.500 -0.049 0.000 0.983 152 K HN 0.583 nan 8.250 nan 0.000 0.484 153 G N 1.056 109.846 108.800 -0.017 0.000 2.189 153 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 153 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 153 G C 0.129 175.036 174.900 0.013 0.000 0.975 153 G CA 0.364 45.463 45.100 -0.001 0.000 0.644 153 G HN 0.565 nan 8.290 nan 0.000 0.537 154 R N 0.055 120.566 120.500 0.019 0.000 2.606 154 R HA 0.756 5.096 4.340 -0.000 0.000 0.249 154 R C 0.258 176.596 176.300 0.063 0.000 1.127 154 R CA -0.116 56.008 56.100 0.039 0.000 1.133 154 R CB 0.866 31.191 30.300 0.043 0.000 1.243 154 R HN 0.515 nan 8.270 nan 0.000 0.558 155 A N 0.992 123.859 122.820 0.079 0.000 2.290 155 A HA 0.186 4.506 4.320 -0.000 0.000 0.310 155 A C 0.589 178.266 177.584 0.156 0.000 1.202 155 A CA -0.696 51.403 52.037 0.103 0.000 0.837 155 A CB 0.450 19.501 19.000 0.084 0.000 1.139 155 A HN 0.707 nan 8.150 nan 0.000 0.509 156 N N 1.506 120.328 118.700 0.204 0.000 2.137 156 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 156 N C 0.581 176.282 175.510 0.319 0.000 1.017 156 N CA 1.877 55.131 53.050 0.339 0.000 0.859 156 N CB -0.053 38.648 38.487 0.355 0.000 1.002 156 N HN 0.720 nan 8.380 nan 0.000 0.428 157 D N 0.449 120.956 120.400 0.179 0.000 2.219 157 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 157 D C 1.783 178.178 176.300 0.158 0.000 0.970 157 D CA 0.637 54.719 54.000 0.136 0.000 0.851 157 D CB -0.167 40.681 40.800 0.080 0.000 0.943 157 D HN 0.243 nan 8.370 nan 0.000 0.488 158 A N 0.591 123.506 122.820 0.157 0.000 1.873 158 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 158 A C 2.159 179.858 177.584 0.192 0.000 1.186 158 A CA 0.838 52.962 52.037 0.146 0.000 0.616 158 A CB -0.577 18.491 19.000 0.114 0.000 0.823 158 A HN 0.098 nan 8.150 nan 0.000 0.442 159 I N 0.379 121.086 120.570 0.229 0.000 2.208 159 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 159 I C 2.891 179.228 176.117 0.366 0.000 1.097 159 I CA 1.397 62.850 61.300 0.255 0.000 1.363 159 I CB -0.556 37.561 38.000 0.196 0.000 1.051 159 I HN 0.320 nan 8.210 nan 0.000 0.413 160 A N -0.410 122.686 122.820 0.460 0.000 1.883 160 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 160 A C 2.498 180.224 177.584 0.236 0.000 1.186 160 A CA 2.343 54.601 52.037 0.368 0.000 0.624 160 A CB -1.049 18.024 19.000 0.122 0.000 0.822 160 A HN 0.423 nan 8.150 nan 0.000 0.444 161 S N 0.003 115.821 115.700 0.196 0.000 2.382 161 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 161 S C 2.228 176.961 174.600 0.223 0.000 1.027 161 S CA 1.180 59.484 58.200 0.174 0.000 0.991 161 S CB -0.446 62.843 63.200 0.148 0.000 0.823 161 S HN 0.804 nan 8.310 nan 0.000 0.469 162 A N 0.593 123.566 122.820 0.254 0.000 1.898 162 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 162 A C 2.397 180.184 177.584 0.338 0.000 1.181 162 A CA 1.295 53.525 52.037 0.321 0.000 0.620 162 A CB -1.255 17.930 19.000 0.308 0.000 0.819 162 A HN 0.598 nan 8.150 nan 0.000 0.442 163 C N -1.191 118.278 119.300 0.282 0.000 2.413 163 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 163 C C 2.548 177.649 174.990 0.185 0.000 1.248 163 C CA 1.209 60.373 59.018 0.243 0.000 1.742 163 C CB -1.456 26.451 27.740 0.278 0.000 2.017 163 C HN 0.686 nan 8.230 nan 0.000 0.481 164 L N 0.145 121.469 121.223 0.169 0.000 1.989 164 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 164 L C 2.356 179.268 176.870 0.070 0.000 1.071 164 L CA 2.121 57.021 54.840 0.100 0.000 0.749 164 L CB -1.165 40.950 42.059 0.093 0.000 0.890 164 L HN 0.507 nan 8.230 nan 0.000 0.431 165 Y N -0.249 120.051 120.300 -0.000 0.000 2.165 165 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 165 Y C 2.255 178.110 175.900 -0.075 0.000 1.155 165 Y CA 2.150 60.182 58.100 -0.115 0.000 1.164 165 Y CB -0.269 38.048 38.460 -0.239 0.000 0.978 165 Y HN 0.261 nan 8.280 nan 0.000 0.513 166 I N 0.069 120.706 120.570 0.111 0.000 2.202 166 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 166 I C 2.724 178.818 176.117 -0.038 0.000 1.091 166 I CA 1.240 62.601 61.300 0.103 0.000 1.368 166 I CB -0.780 37.369 38.000 0.249 0.000 1.058 166 I HN 0.328 nan 8.210 nan 0.000 0.410 167 A N -0.108 122.704 122.820 -0.013 0.000 1.908 167 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 167 A C 2.441 179.968 177.584 -0.096 0.000 1.181 167 A CA 2.080 54.096 52.037 -0.036 0.000 0.627 167 A CB -1.381 17.611 19.000 -0.013 0.000 0.818 167 A HN 0.570 nan 8.150 nan 0.000 0.445 168 C N -1.176 118.034 119.300 -0.150 0.000 2.413 168 C HA -0.080 4.380 4.460 -0.000 0.000 0.276 168 C C 2.877 177.735 174.990 -0.220 0.000 1.248 168 C CA 1.025 59.932 59.018 -0.185 0.000 1.742 168 C CB -1.274 26.331 27.740 -0.225 0.000 2.017 168 C HN 0.548 nan 8.230 nan 0.000 0.481 169 R N 0.333 120.662 120.500 -0.285 0.000 2.066 169 R HA -0.109 4.230 4.340 -0.000 0.000 0.232 169 R C 2.329 178.543 176.300 -0.143 0.000 1.131 169 R CA 1.286 57.237 56.100 -0.248 0.000 0.955 169 R CB -0.498 29.640 30.300 -0.271 0.000 0.851 169 R HN 0.681 nan 8.270 nan 0.000 0.432 170 Q N 0.200 119.940 119.800 -0.100 0.000 2.124 170 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 170 Q C 1.181 177.140 176.000 -0.068 0.000 0.977 170 Q CA 0.976 56.743 55.803 -0.060 0.000 0.850 170 Q CB 0.124 28.843 28.738 -0.032 0.000 0.901 170 Q HN 0.220 nan 8.270 nan 0.000 0.429 171 E N -0.662 119.489 120.200 -0.081 0.000 2.463 171 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 171 E C 0.853 177.398 176.600 -0.092 0.000 1.083 171 E CA 0.580 56.934 56.400 -0.076 0.000 0.872 171 E CB 0.387 30.044 29.700 -0.071 0.000 0.966 171 E HN 0.518 nan 8.360 nan 0.000 0.491 172 G N 0.971 109.704 108.800 -0.111 0.000 2.148 172 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 172 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 172 G C 0.481 175.282 174.900 -0.164 0.000 0.981 172 G CA 0.473 45.496 45.100 -0.128 0.000 0.670 172 G HN 0.313 nan 8.290 nan 0.000 0.528 173 V N -2.725 117.083 119.914 -0.177 0.000 2.467 173 V HA 0.582 4.702 4.120 -0.000 0.000 0.260 173 V C -2.188 173.767 176.094 -0.231 0.000 0.963 173 V CA -2.406 59.773 62.300 -0.200 0.000 0.856 173 V CB 1.338 33.078 31.823 -0.138 0.000 1.087 173 V HN 0.055 nan 8.190 nan 0.000 0.467 174 P HA 0.336 nan 4.420 nan 0.000 0.265 174 P C -0.301 176.900 177.300 -0.165 0.000 1.193 174 P CA 0.265 63.171 63.100 -0.323 0.000 0.765 174 P CB 0.579 32.031 31.700 -0.414 0.000 0.823 175 R N 1.161 121.574 120.500 -0.145 0.000 2.664 175 R HA 0.539 4.879 4.340 -0.000 0.000 0.286 175 R C 0.130 176.491 176.300 0.103 0.000 0.967 175 R CA -0.486 55.630 56.100 0.026 0.000 0.933 175 R CB 0.659 30.945 30.300 -0.024 0.000 1.146 175 R HN 0.482 nan 8.270 nan 0.000 0.468 176 T N -0.905 113.771 114.554 0.203 0.000 2.828 176 T HA 0.164 4.514 4.350 -0.000 0.000 0.290 176 T C 1.164 175.991 174.700 0.212 0.000 1.019 176 T CA -0.276 61.949 62.100 0.208 0.000 1.031 176 T CB 0.340 69.288 68.868 0.134 0.000 1.001 176 T HN 0.382 nan 8.240 nan 0.000 0.531 177 F N 0.571 120.613 119.950 0.153 0.000 2.216 177 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 177 F C 2.634 178.446 175.800 0.020 0.000 1.085 177 F CA 1.193 59.186 58.000 -0.011 0.000 1.326 177 F CB -0.382 38.484 39.000 -0.225 0.000 1.027 177 F HN 0.607 nan 8.300 nan 0.000 0.497 178 K N 0.276 120.795 120.400 0.198 0.000 2.032 178 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 178 K C 1.952 178.615 176.600 0.106 0.000 1.048 178 K CA 1.867 58.224 56.287 0.116 0.000 0.927 178 K CB -0.296 32.249 32.500 0.074 0.000 0.712 178 K HN 0.346 nan 8.250 nan 0.000 0.441 179 E N 0.504 120.773 120.200 0.117 0.000 2.058 179 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 179 E C 1.970 178.629 176.600 0.098 0.000 0.997 179 E CA 0.989 57.451 56.400 0.103 0.000 0.801 179 E CB -0.038 29.733 29.700 0.118 0.000 0.746 179 E HN 0.215 nan 8.360 nan 0.000 0.450 180 I N 0.901 121.544 120.570 0.121 0.000 2.493 180 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 180 I C 2.602 178.785 176.117 0.109 0.000 1.160 180 I CA 0.635 62.006 61.300 0.118 0.000 1.445 180 I CB -1.103 36.995 38.000 0.163 0.000 1.086 180 I HN 0.328 nan 8.210 nan 0.000 0.433 181 C N 1.228 120.596 119.300 0.114 0.000 2.446 181 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 181 C C 3.196 178.225 174.990 0.065 0.000 1.275 181 C CA 1.007 60.078 59.018 0.090 0.000 1.727 181 C CB -1.020 26.771 27.740 0.084 0.000 2.010 181 C HN 0.548 nan 8.230 nan 0.000 0.486 182 A N 0.589 123.445 122.820 0.061 0.000 1.917 182 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 182 A C 2.084 179.694 177.584 0.043 0.000 1.182 182 A CA 2.517 54.582 52.037 0.046 0.000 0.633 182 A CB -0.988 18.039 19.000 0.045 0.000 0.819 182 A HN 1.176 nan 8.150 nan 0.000 0.448 183 V N -3.013 116.930 119.914 0.049 0.000 3.646 183 V HA 0.344 4.463 4.120 -0.000 0.000 0.277 183 V C 0.638 176.758 176.094 0.044 0.000 1.274 183 V CA 0.610 62.935 62.300 0.042 0.000 1.164 183 V CB -0.839 31.009 31.823 0.041 0.000 0.926 183 V HN 0.378 nan 8.190 nan 0.000 0.442 184 S N 0.808 116.539 115.700 0.051 0.000 2.566 184 S HA 0.528 4.998 4.470 -0.000 0.000 0.298 184 S C 0.933 175.561 174.600 0.046 0.000 1.083 184 S CA -0.590 57.642 58.200 0.054 0.000 0.978 184 S CB 1.871 65.115 63.200 0.073 0.000 1.073 184 S HN 0.668 nan 8.310 nan 0.000 0.491 185 R N 2.496 123.023 120.500 0.044 0.000 2.313 185 R HA 0.215 4.554 4.340 -0.000 0.000 0.199 185 R C 0.206 176.530 176.300 0.041 0.000 0.958 185 R CA 0.317 56.440 56.100 0.037 0.000 1.047 185 R CB -0.287 30.033 30.300 0.034 0.000 0.955 185 R HN 0.425 nan 8.270 nan 0.000 0.481 186 I N 1.990 122.591 120.570 0.051 0.000 2.577 186 I HA 0.173 4.343 4.170 -0.000 0.000 0.305 186 I C 0.568 176.712 176.117 0.045 0.000 0.986 186 I CA -0.911 60.420 61.300 0.051 0.000 1.189 186 I CB 1.617 39.658 38.000 0.069 0.000 1.355 186 I HN 0.158 nan 8.210 nan 0.000 0.476 187 S N 3.556 119.275 115.700 0.031 0.000 2.617 187 S HA 0.211 4.681 4.470 -0.000 0.000 0.269 187 S C 0.967 175.571 174.600 0.007 0.000 1.292 187 S CA -0.642 57.568 58.200 0.016 0.000 1.010 187 S CB 1.710 64.910 63.200 0.001 0.000 0.944 187 S HN 0.724 nan 8.310 nan 0.000 0.536 188 K N 1.308 121.702 120.400 -0.009 0.000 2.103 188 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 188 K C 2.022 178.538 176.600 -0.140 0.000 1.048 188 K CA 1.448 57.703 56.287 -0.052 0.000 0.930 188 K CB -0.232 32.233 32.500 -0.059 0.000 0.716 188 K HN 0.711 nan 8.250 nan 0.000 0.444 189 K N 0.687 121.028 120.400 -0.100 0.000 2.009 189 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 189 K C 2.084 178.636 176.600 -0.080 0.000 1.049 189 K CA 2.087 58.312 56.287 -0.104 0.000 0.929 189 K CB -0.096 32.367 32.500 -0.061 0.000 0.714 189 K HN 0.105 nan 8.250 nan 0.000 0.440 190 E N 0.926 121.106 120.200 -0.033 0.000 2.107 190 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 190 E C 1.835 178.451 176.600 0.026 0.000 0.982 190 E CA 1.069 57.470 56.400 0.002 0.000 0.809 190 E CB -0.147 29.566 29.700 0.022 0.000 0.756 190 E HN 0.370 nan 8.360 nan 0.000 0.459 191 I N 0.274 120.863 120.570 0.031 0.000 2.127 191 I HA -0.213 3.957 4.170 -0.000 0.000 0.241 191 I C 2.389 178.559 176.117 0.089 0.000 1.075 191 I CA 1.345 62.705 61.300 0.101 0.000 1.334 191 I CB -0.771 37.316 38.000 0.145 0.000 1.040 191 I HN 0.321 nan 8.210 nan 0.000 0.405 192 G N 0.758 109.455 108.800 -0.173 0.000 2.469 192 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 192 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 192 G C 1.791 176.705 174.900 0.023 0.000 1.150 192 G CA 0.631 45.545 45.100 -0.309 0.000 0.763 192 G HN 0.315 nan 8.290 nan 0.000 0.561 193 R N -0.557 119.944 120.500 0.002 0.000 2.070 193 R HA -0.073 4.267 4.340 -0.000 0.000 0.233 193 R C 2.730 179.080 176.300 0.083 0.000 1.137 193 R CA 1.429 57.550 56.100 0.036 0.000 0.945 193 R CB -0.926 29.381 30.300 0.011 0.000 0.845 193 R HN 0.385 nan 8.270 nan 0.000 0.430 194 C N 0.391 119.756 119.300 0.108 0.000 2.413 194 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 194 C C 2.435 177.533 174.990 0.180 0.000 1.248 194 C CA 0.557 59.651 59.018 0.127 0.000 1.742 194 C CB -1.069 26.759 27.740 0.147 0.000 2.017 194 C HN 0.487 nan 8.230 nan 0.000 0.481 195 F N 2.240 122.253 119.950 0.104 0.000 2.043 195 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 195 F C 2.394 178.266 175.800 0.120 0.000 1.121 195 F CA 2.023 60.119 58.000 0.161 0.000 1.199 195 F CB -0.369 38.779 39.000 0.246 0.000 0.968 195 F HN 0.167 nan 8.300 nan 0.000 0.478 196 K N -0.037 120.324 120.400 -0.064 0.000 2.057 196 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 196 K C 1.907 178.419 176.600 -0.147 0.000 1.049 196 K CA 1.325 57.490 56.287 -0.202 0.000 0.931 196 K CB -0.534 31.962 32.500 -0.006 0.000 0.714 196 K HN 0.260 nan 8.250 nan 0.000 0.440 197 L N 1.283 122.472 121.223 -0.055 0.000 2.083 197 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 197 L C 2.204 179.039 176.870 -0.058 0.000 1.083 197 L CA 1.425 56.239 54.840 -0.043 0.000 0.752 197 L CB -0.721 41.332 42.059 -0.011 0.000 0.899 197 L HN 0.178 nan 8.230 nan 0.000 0.433 198 I N -1.235 119.301 120.570 -0.057 0.000 2.202 198 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 198 I C 2.367 178.434 176.117 -0.083 0.000 1.091 198 I CA 0.837 62.110 61.300 -0.045 0.000 1.368 198 I CB -0.107 37.901 38.000 0.013 0.000 1.058 198 I HN 0.175 nan 8.210 nan 0.000 0.410 199 L N 0.226 121.346 121.223 -0.170 0.000 2.042 199 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 199 L C 2.656 179.463 176.870 -0.105 0.000 1.076 199 L CA 1.335 56.074 54.840 -0.168 0.000 0.749 199 L CB -0.707 41.172 42.059 -0.300 0.000 0.893 199 L HN 0.230 nan 8.230 nan 0.000 0.432 200 K N 0.174 120.513 120.400 -0.101 0.000 2.002 200 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 200 K C 2.179 178.749 176.600 -0.049 0.000 1.048 200 K CA 1.534 57.782 56.287 -0.066 0.000 0.930 200 K CB -0.272 32.192 32.500 -0.060 0.000 0.714 200 K HN 0.267 nan 8.250 nan 0.000 0.438 201 A N 0.857 123.648 122.820 -0.049 0.000 1.940 201 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 201 A C 1.856 179.420 177.584 -0.033 0.000 1.176 201 A CA 1.328 53.341 52.037 -0.040 0.000 0.631 201 A CB -0.296 18.678 19.000 -0.043 0.000 0.814 201 A HN 0.177 nan 8.150 nan 0.000 0.446 202 L N -0.335 120.868 121.223 -0.033 0.000 2.591 202 L HA 0.147 4.487 4.340 -0.000 0.000 0.228 202 L C 0.405 177.263 176.870 -0.021 0.000 1.133 202 L CA 0.551 55.378 54.840 -0.022 0.000 0.880 202 L CB -1.141 40.910 42.059 -0.014 0.000 1.033 202 L HN 0.500 nan 8.230 nan 0.000 0.450 203 E N -0.111 120.072 120.200 -0.028 0.000 2.269 203 E HA -0.215 4.135 4.350 -0.000 0.000 0.223 203 E C -0.094 176.493 176.600 -0.021 0.000 1.244 203 E CA 0.628 57.013 56.400 -0.024 0.000 0.713 203 E CB -1.319 28.370 29.700 -0.018 0.000 1.178 203 E HN 0.362 nan 8.360 nan 0.000 0.370 204 T N -0.196 114.341 114.554 -0.029 0.000 2.930 204 T HA 0.645 4.995 4.350 -0.000 0.000 0.290 204 T C -0.264 174.420 174.700 -0.027 0.000 1.052 204 T CA -0.612 61.475 62.100 -0.021 0.000 1.017 204 T CB 1.925 70.784 68.868 -0.016 0.000 1.137 204 T HN 0.078 nan 8.240 nan 0.000 0.511 205 S N 0.131 115.826 115.700 -0.009 0.000 2.618 205 S HA 0.826 5.296 4.470 -0.000 0.000 0.277 205 S C -1.312 173.305 174.600 0.027 0.000 1.138 205 S CA -0.786 57.417 58.200 0.004 0.000 0.844 205 S CB 1.833 65.038 63.200 0.008 0.000 1.127 205 S HN 0.515 nan 8.310 nan 0.000 0.474 206 V N 1.251 121.199 119.914 0.058 0.000 2.760 206 V HA 0.385 4.505 4.120 -0.000 0.000 0.309 206 V C -0.970 175.162 176.094 0.063 0.000 1.077 206 V CA -0.812 61.529 62.300 0.067 0.000 0.910 206 V CB 2.115 34.013 31.823 0.125 0.000 1.008 206 V HN 0.951 nan 8.190 nan 0.000 0.424 207 D N 2.828 123.245 120.400 0.029 0.000 2.458 207 D HA 0.178 4.817 4.640 -0.000 0.000 0.243 207 D C 0.317 176.638 176.300 0.036 0.000 1.146 207 D CA 0.278 54.291 54.000 0.022 0.000 0.877 207 D CB 0.624 41.420 40.800 -0.005 0.000 1.176 207 D HN 0.429 nan 8.370 nan 0.000 0.461 208 L N 3.337 124.590 121.223 0.051 0.000 2.581 208 L HA -0.095 4.245 4.340 -0.000 0.000 0.299 208 L C 0.952 177.846 176.870 0.040 0.000 1.261 208 L CA 0.288 55.169 54.840 0.069 0.000 0.866 208 L CB 0.126 42.222 42.059 0.062 0.000 1.113 208 L HN 0.418 nan 8.230 nan 0.000 0.514 209 I N 1.668 122.275 120.570 0.062 0.000 2.696 209 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 209 I C 0.621 176.764 176.117 0.044 0.000 1.129 209 I CA 0.216 61.533 61.300 0.028 0.000 1.410 209 I CB 1.225 39.292 38.000 0.112 0.000 1.399 209 I HN 0.706 nan 8.210 nan 0.000 0.579 210 T N -0.591 113.952 114.554 -0.018 0.000 2.916 210 T HA 0.241 4.591 4.350 -0.000 0.000 0.292 210 T C 0.974 175.707 174.700 0.054 0.000 1.064 210 T CA -0.204 61.904 62.100 0.014 0.000 1.011 210 T CB 1.562 70.411 68.868 -0.032 0.000 1.152 210 T HN 0.718 nan 8.240 nan 0.000 0.510 211 T N -1.290 113.316 114.554 0.087 0.000 2.720 211 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 211 T C 2.312 177.059 174.700 0.078 0.000 1.037 211 T CA 1.514 63.699 62.100 0.142 0.000 1.144 211 T CB -1.323 67.600 68.868 0.092 0.000 0.864 211 T HN 0.900 nan 8.240 nan 0.000 0.444 212 G N 1.566 110.358 108.800 -0.013 0.000 2.448 212 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 212 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 212 G C 1.188 175.986 174.900 -0.170 0.000 1.127 212 G CA 0.815 45.878 45.100 -0.062 0.000 0.766 212 G HN 0.471 nan 8.290 nan 0.000 0.552 213 D N -0.174 120.038 120.400 -0.313 0.000 2.384 213 D HA -0.025 4.614 4.640 -0.000 0.000 0.222 213 D C 1.190 176.954 176.300 -0.894 0.000 0.976 213 D CA 0.655 54.289 54.000 -0.609 0.000 0.915 213 D CB -0.089 40.222 40.800 -0.815 0.000 0.896 213 D HN 0.476 nan 8.370 nan 0.000 0.523 214 F N -1.336 118.442 119.950 -0.285 0.000 2.834 214 F HA 0.171 4.698 4.527 -0.000 0.000 0.332 214 F C 1.912 177.445 175.800 -0.446 0.000 1.056 214 F CA -0.366 57.279 58.000 -0.592 0.000 1.178 214 F CB -0.099 38.358 39.000 -0.905 0.000 1.037 214 F HN -0.214 nan 8.300 nan 0.000 0.580 215 M N 0.729 120.312 119.600 -0.029 0.000 2.089 215 M HA -0.224 4.256 4.480 -0.000 0.000 0.257 215 M C 2.335 178.666 176.300 0.052 0.000 1.071 215 M CA 2.022 57.357 55.300 0.058 0.000 1.096 215 M CB -1.508 31.119 32.600 0.045 0.000 1.330 215 M HN 0.168 nan 8.290 nan 0.000 0.403 216 S N -0.115 115.577 115.700 -0.013 0.000 2.380 216 S HA -0.191 4.279 4.470 -0.000 0.000 0.217 216 S C 2.029 176.650 174.600 0.034 0.000 1.036 216 S CA 1.298 59.499 58.200 0.001 0.000 1.050 216 S CB -0.706 62.469 63.200 -0.041 0.000 1.016 216 S HN 0.410 nan 8.310 nan 0.000 0.419 217 R N 0.016 120.515 120.500 -0.003 0.000 2.096 217 R HA -0.099 4.241 4.340 -0.000 0.000 0.240 217 R C 2.155 178.595 176.300 0.233 0.000 1.139 217 R CA 1.595 57.733 56.100 0.064 0.000 0.952 217 R CB -0.425 29.879 30.300 0.007 0.000 0.854 217 R HN 0.364 nan 8.270 nan 0.000 0.436 218 F N 0.305 120.310 119.950 0.092 0.000 2.075 218 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 218 F C 2.670 178.505 175.800 0.060 0.000 1.113 218 F CA 0.552 58.599 58.000 0.077 0.000 1.218 218 F CB -1.337 37.717 39.000 0.091 0.000 0.984 218 F HN 0.104 nan 8.300 nan 0.000 0.472 219 C N -0.309 119.153 119.300 0.270 0.000 2.411 219 C HA -0.167 4.293 4.460 -0.000 0.000 0.279 219 C C 2.962 178.024 174.990 0.120 0.000 1.288 219 C CA 1.341 60.456 59.018 0.162 0.000 1.764 219 C CB -1.332 26.486 27.740 0.131 0.000 1.974 219 C HN 0.455 nan 8.230 nan 0.000 0.498 220 S N 1.496 117.266 115.700 0.117 0.000 2.338 220 S HA -0.170 4.300 4.470 -0.000 0.000 0.218 220 S C 1.439 176.089 174.600 0.084 0.000 1.032 220 S CA 1.665 59.916 58.200 0.085 0.000 0.999 220 S CB -0.703 62.541 63.200 0.074 0.000 0.905 220 S HN 0.713 nan 8.310 nan 0.000 0.439 221 N N 1.139 119.904 118.700 0.109 0.000 2.334 221 N HA -0.011 4.729 4.740 -0.000 0.000 0.187 221 N C 1.046 176.591 175.510 0.058 0.000 1.016 221 N CA 0.676 53.777 53.050 0.084 0.000 0.879 221 N CB -0.257 38.293 38.487 0.105 0.000 0.965 221 N HN 0.301 nan 8.380 nan 0.000 0.438 222 L N -0.258 121.004 121.223 0.066 0.000 2.628 222 L HA 0.190 4.530 4.340 -0.000 0.000 0.229 222 L C -0.029 176.869 176.870 0.045 0.000 1.137 222 L CA -0.340 54.527 54.840 0.046 0.000 0.909 222 L CB -0.006 42.082 42.059 0.049 0.000 1.137 222 L HN 0.226 nan 8.230 nan 0.000 0.470 223 C N 1.079 120.408 119.300 0.048 0.000 4.167 223 C HA -0.182 4.278 4.460 -0.000 0.000 0.302 223 C C 0.723 175.739 174.990 0.043 0.000 1.384 223 C CA -0.055 58.987 59.018 0.041 0.000 2.041 223 C CB -3.070 24.688 27.740 0.030 0.000 1.303 223 C HN 0.308 nan 8.230 nan 0.000 0.718 224 L N 2.265 123.521 121.223 0.055 0.000 2.307 224 L HA 0.478 4.817 4.340 -0.000 0.000 0.282 224 L C -1.304 175.599 176.870 0.055 0.000 1.051 224 L CA -1.497 53.379 54.840 0.059 0.000 0.804 224 L CB 0.942 43.047 42.059 0.076 0.000 1.197 224 L HN 0.100 nan 8.230 nan 0.000 0.431 225 P HA -0.031 nan 4.420 nan 0.000 0.267 225 P C 0.265 177.594 177.300 0.050 0.000 1.205 225 P CA -0.221 62.902 63.100 0.039 0.000 0.765 225 P CB 0.920 32.635 31.700 0.026 0.000 0.828 226 K N 2.404 122.828 120.400 0.040 0.000 2.207 226 K HA -0.306 4.014 4.320 -0.000 0.000 0.208 226 K C 1.721 178.355 176.600 0.057 0.000 1.046 226 K CA 1.952 58.265 56.287 0.044 0.000 0.929 226 K CB -0.016 32.501 32.500 0.028 0.000 0.720 226 K HN 0.296 nan 8.250 nan 0.000 0.463 227 Q N 0.362 120.193 119.800 0.050 0.000 2.084 227 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 227 Q C 1.971 178.064 176.000 0.154 0.000 0.978 227 Q CA 1.641 57.483 55.803 0.065 0.000 0.844 227 Q CB -0.065 28.673 28.738 -0.000 0.000 0.898 227 Q HN 0.224 nan 8.270 nan 0.000 0.426 228 V N 0.289 120.296 119.914 0.155 0.000 2.307 228 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 228 V C 2.357 178.543 176.094 0.154 0.000 1.045 228 V CA 2.054 64.479 62.300 0.208 0.000 1.024 228 V CB -0.747 31.174 31.823 0.163 0.000 0.651 228 V HN 0.495 nan 8.190 nan 0.000 0.449 229 Q N -0.386 119.483 119.800 0.116 0.000 2.112 229 Q HA -0.278 4.061 4.340 -0.000 0.000 0.206 229 Q C 2.213 178.269 176.000 0.094 0.000 0.987 229 Q CA 2.320 58.182 55.803 0.099 0.000 0.858 229 Q CB -0.162 28.624 28.738 0.081 0.000 0.905 229 Q HN 0.609 nan 8.270 nan 0.000 0.420 230 M N -0.384 119.276 119.600 0.100 0.000 2.132 230 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 230 M C 2.329 178.698 176.300 0.116 0.000 1.065 230 M CA 1.319 56.678 55.300 0.100 0.000 1.122 230 M CB -0.266 32.391 32.600 0.094 0.000 1.365 230 M HN 0.326 nan 8.290 nan 0.000 0.411 231 A N 0.767 123.670 122.820 0.137 0.000 1.851 231 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 231 A C 2.413 179.983 177.584 -0.023 0.000 1.195 231 A CA 2.218 54.291 52.037 0.060 0.000 0.622 231 A CB -1.194 17.855 19.000 0.081 0.000 0.831 231 A HN 0.484 nan 8.150 nan 0.000 0.444 232 A N -1.008 121.818 122.820 0.009 0.000 1.883 232 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 232 A C 2.310 179.904 177.584 0.015 0.000 1.186 232 A CA 2.554 54.589 52.037 -0.004 0.000 0.624 232 A CB -1.538 17.498 19.000 0.059 0.000 0.822 232 A HN 0.478 nan 8.150 nan 0.000 0.444 233 T N -1.116 113.467 114.554 0.049 0.000 2.699 233 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 233 T C 1.896 176.608 174.700 0.020 0.000 1.036 233 T CA 1.576 63.701 62.100 0.041 0.000 1.147 233 T CB -0.504 68.393 68.868 0.048 0.000 0.862 233 T HN 0.662 nan 8.240 nan 0.000 0.446 234 H N 1.046 120.094 119.070 -0.037 0.000 2.299 234 H HA 0.038 4.594 4.556 -0.000 0.000 0.302 234 H C 2.335 177.613 175.328 -0.084 0.000 1.078 234 H CA 1.373 57.392 56.048 -0.048 0.000 1.323 234 H CB -0.413 29.324 29.762 -0.041 0.000 1.381 234 H HN 0.320 nan 8.280 nan 0.000 0.498 235 I N 0.916 121.469 120.570 -0.028 0.000 2.113 235 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 235 I C 2.989 179.043 176.117 -0.105 0.000 1.064 235 I CA 1.397 62.618 61.300 -0.133 0.000 1.320 235 I CB -0.549 37.293 38.000 -0.263 0.000 1.028 235 I HN 0.279 nan 8.210 nan 0.000 0.406 236 A N 0.360 123.141 122.820 -0.065 0.000 1.858 236 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 236 A C 2.366 179.915 177.584 -0.058 0.000 1.190 236 A CA 1.640 53.658 52.037 -0.032 0.000 0.617 236 A CB -0.532 18.476 19.000 0.014 0.000 0.827 236 A HN 0.224 nan 8.150 nan 0.000 0.443 237 R N 0.138 120.581 120.500 -0.096 0.000 2.091 237 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 237 R C 2.119 178.335 176.300 -0.140 0.000 1.136 237 R CA 1.667 57.698 56.100 -0.114 0.000 0.959 237 R CB -0.627 29.585 30.300 -0.147 0.000 0.856 237 R HN 0.536 nan 8.270 nan 0.000 0.437 238 K N -0.234 120.037 120.400 -0.214 0.000 2.002 238 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 238 K C 1.862 178.411 176.600 -0.085 0.000 1.048 238 K CA 1.442 57.628 56.287 -0.169 0.000 0.930 238 K CB -0.235 32.158 32.500 -0.178 0.000 0.714 238 K HN 0.182 nan 8.250 nan 0.000 0.438 239 A N 0.867 123.644 122.820 -0.072 0.000 1.903 239 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 239 A C 2.368 179.936 177.584 -0.027 0.000 1.191 239 A CA 2.152 54.165 52.037 -0.040 0.000 0.638 239 A CB -0.813 18.169 19.000 -0.030 0.000 0.823 239 A HN 0.160 nan 8.150 nan 0.000 0.451 240 V N -0.356 119.542 119.914 -0.028 0.000 2.358 240 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 240 V C 2.374 178.457 176.094 -0.019 0.000 1.047 240 V CA 2.167 64.458 62.300 -0.015 0.000 1.035 240 V CB -0.825 30.992 31.823 -0.009 0.000 0.658 240 V HN 0.637 nan 8.190 nan 0.000 0.452 241 E N 0.089 120.269 120.200 -0.034 0.000 2.110 241 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 241 E C 1.983 178.572 176.600 -0.020 0.000 0.988 241 E CA 1.098 57.480 56.400 -0.030 0.000 0.804 241 E CB -0.132 29.542 29.700 -0.044 0.000 0.745 241 E HN 0.495 nan 8.360 nan 0.000 0.458 242 L N 0.607 121.817 121.223 -0.021 0.000 2.610 242 L HA -0.017 4.323 4.340 -0.000 0.000 0.232 242 L C 0.183 177.048 176.870 -0.009 0.000 1.149 242 L CA -0.001 54.831 54.840 -0.013 0.000 0.872 242 L CB -0.255 41.796 42.059 -0.014 0.000 0.992 242 L HN 0.140 nan 8.230 nan 0.000 0.447 243 D N 0.300 120.696 120.400 -0.008 0.000 2.689 243 D HA -0.209 4.431 4.640 -0.000 0.000 0.237 243 D C 0.747 177.046 176.300 -0.002 0.000 1.148 243 D CA 0.539 54.537 54.000 -0.002 0.000 0.656 243 D CB -0.911 39.889 40.800 -0.000 0.000 1.050 243 D HN 0.276 nan 8.370 nan 0.000 0.426 244 L N -0.895 120.325 121.223 -0.004 0.000 2.529 244 L HA 0.095 4.435 4.340 -0.000 0.000 0.223 244 L C 1.514 178.385 176.870 0.002 0.000 1.113 244 L CA 0.379 55.217 54.840 -0.003 0.000 0.861 244 L CB 0.234 42.287 42.059 -0.009 0.000 1.012 244 L HN 0.251 nan 8.230 nan 0.000 0.461 245 V N -3.163 116.755 119.914 0.006 0.000 2.771 245 V HA 0.345 4.465 4.120 -0.000 0.000 0.355 245 V C -2.452 173.651 176.094 0.015 0.000 1.289 245 V CA -1.474 60.834 62.300 0.013 0.000 1.231 245 V CB -0.460 31.374 31.823 0.019 0.000 1.396 245 V HN -0.030 nan 8.190 nan 0.000 0.628 246 P HA 0.210 nan 4.420 nan 0.000 0.265 246 P C 1.205 178.515 177.300 0.017 0.000 1.193 246 P CA 1.957 65.066 63.100 0.014 0.000 0.765 246 P CB 1.169 32.876 31.700 0.011 0.000 0.823 247 G N 2.515 111.327 108.800 0.021 0.000 2.245 247 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.264 247 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.264 247 G C 0.426 175.341 174.900 0.025 0.000 0.985 247 G CA -0.216 44.898 45.100 0.022 0.000 0.625 247 G HN 0.609 nan 8.290 nan 0.000 0.536 248 R N 0.921 121.437 120.500 0.026 0.000 2.641 248 R HA 0.491 4.831 4.340 -0.000 0.000 0.269 248 R C 0.704 177.027 176.300 0.038 0.000 1.074 248 R CA 0.225 56.341 56.100 0.028 0.000 1.133 248 R CB 0.739 31.055 30.300 0.027 0.000 1.029 248 R HN 0.332 nan 8.270 nan 0.000 0.488 249 S N 1.549 117.271 115.700 0.038 0.000 2.564 249 S HA 0.124 4.594 4.470 -0.000 0.000 0.278 249 S C -1.470 173.168 174.600 0.063 0.000 1.333 249 S CA -1.371 56.860 58.200 0.052 0.000 1.048 249 S CB 0.665 63.889 63.200 0.040 0.000 0.900 249 S HN 0.268 nan 8.310 nan 0.000 0.505 250 P HA -0.073 nan 4.420 nan 0.000 0.216 250 P C 1.163 178.537 177.300 0.122 0.000 1.150 250 P CA 1.146 64.324 63.100 0.130 0.000 0.837 250 P CB 0.016 31.832 31.700 0.192 0.000 0.786 251 I N -0.923 119.669 120.570 0.037 0.000 2.226 251 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 251 I C 2.181 178.300 176.117 0.002 0.000 1.100 251 I CA 1.491 62.729 61.300 -0.103 0.000 1.374 251 I CB -0.685 37.158 38.000 -0.261 0.000 1.057 251 I HN -0.054 nan 8.210 nan 0.000 0.413 252 S N 0.361 116.066 115.700 0.008 0.000 2.356 252 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 252 S C 2.120 176.748 174.600 0.046 0.000 1.032 252 S CA 1.345 59.554 58.200 0.014 0.000 1.005 252 S CB -0.461 62.746 63.200 0.011 0.000 0.867 252 S HN 0.228 nan 8.310 nan 0.000 0.449 253 V N 2.237 122.187 119.914 0.061 0.000 2.343 253 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 253 V C 2.697 178.850 176.094 0.097 0.000 1.051 253 V CA 1.634 63.978 62.300 0.073 0.000 1.036 253 V CB -1.334 30.527 31.823 0.064 0.000 0.654 253 V HN 0.544 nan 8.190 nan 0.000 0.451 254 A N 0.183 123.077 122.820 0.123 0.000 1.883 254 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 254 A C 2.465 180.150 177.584 0.169 0.000 1.186 254 A CA 2.319 54.458 52.037 0.170 0.000 0.624 254 A CB -0.916 18.238 19.000 0.257 0.000 0.822 254 A HN 0.589 nan 8.150 nan 0.000 0.444 255 A N -0.262 122.637 122.820 0.131 0.000 1.908 255 A HA 0.096 4.415 4.320 -0.000 0.000 0.218 255 A C 2.502 180.147 177.584 0.102 0.000 1.181 255 A CA 2.367 54.449 52.037 0.076 0.000 0.627 255 A CB -1.013 17.982 19.000 -0.010 0.000 0.818 255 A HN 1.134 nan 8.150 nan 0.000 0.445 256 A N -0.468 122.422 122.820 0.116 0.000 1.929 256 A HA 0.260 4.580 4.320 -0.000 0.000 0.216 256 A C 2.471 180.211 177.584 0.261 0.000 1.176 256 A CA 1.799 53.955 52.037 0.199 0.000 0.628 256 A CB -0.887 18.245 19.000 0.219 0.000 0.816 256 A HN 1.005 nan 8.150 nan 0.000 0.444 257 A N 0.197 123.118 122.820 0.167 0.000 1.877 257 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 257 A C 2.113 179.763 177.584 0.110 0.000 1.186 257 A CA 1.495 53.597 52.037 0.108 0.000 0.620 257 A CB -0.617 18.418 19.000 0.057 0.000 0.822 257 A HN 0.475 nan 8.150 nan 0.000 0.443 258 I N -1.959 118.693 120.570 0.137 0.000 2.163 258 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 258 I C 2.481 178.683 176.117 0.142 0.000 1.085 258 I CA 2.088 63.468 61.300 0.134 0.000 1.347 258 I CB -0.474 37.614 38.000 0.148 0.000 1.044 258 I HN 0.579 nan 8.210 nan 0.000 0.408 259 Y N 1.110 121.426 120.300 0.025 0.000 2.081 259 Y HA -0.375 4.175 4.550 -0.000 0.000 0.280 259 Y C 2.748 178.655 175.900 0.011 0.000 1.163 259 Y CA 2.167 60.250 58.100 -0.028 0.000 1.135 259 Y CB -0.203 38.182 38.460 -0.124 0.000 0.970 259 Y HN 0.064 nan 8.280 nan 0.000 0.498 260 M N -0.068 119.633 119.600 0.167 0.000 2.080 260 M HA -0.250 4.230 4.480 -0.000 0.000 0.260 260 M C 2.313 178.728 176.300 0.192 0.000 1.068 260 M CA 2.259 57.693 55.300 0.224 0.000 1.109 260 M CB -0.412 32.407 32.600 0.365 0.000 1.342 260 M HN 0.446 nan 8.290 nan 0.000 0.405 261 A N -0.005 122.880 122.820 0.107 0.000 1.858 261 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 261 A C 2.237 179.944 177.584 0.205 0.000 1.190 261 A CA 2.573 54.710 52.037 0.167 0.000 0.617 261 A CB -1.380 17.657 19.000 0.062 0.000 0.827 261 A HN 0.734 nan 8.150 nan 0.000 0.443 262 S N -0.872 114.886 115.700 0.098 0.000 2.383 262 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 262 S C 1.814 176.425 174.600 0.019 0.000 1.030 262 S CA 1.623 59.860 58.200 0.063 0.000 1.002 262 S CB -0.474 62.738 63.200 0.019 0.000 0.829 262 S HN 0.561 nan 8.310 nan 0.000 0.467 263 Q N 0.384 120.135 119.800 -0.081 0.000 2.435 263 Q HA 0.257 4.597 4.340 -0.000 0.000 0.207 263 Q C 1.986 178.024 176.000 0.065 0.000 0.956 263 Q CA 0.977 56.716 55.803 -0.107 0.000 0.917 263 Q CB -0.274 28.260 28.738 -0.340 0.000 0.997 263 Q HN 0.796 nan 8.270 nan 0.000 0.497 264 A N -0.291 122.647 122.820 0.198 0.000 2.308 264 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 264 A C 0.842 178.626 177.584 0.333 0.000 1.216 264 A CA -0.031 52.188 52.037 0.304 0.000 0.864 264 A CB 0.463 19.688 19.000 0.376 0.000 0.902 264 A HN 0.075 nan 8.150 nan 0.000 0.499 265 S N -2.029 113.812 115.700 0.235 0.000 2.759 265 S HA 0.612 5.082 4.470 -0.000 0.000 0.310 265 S C 1.308 175.956 174.600 0.080 0.000 1.123 265 S CA -0.028 58.269 58.200 0.162 0.000 0.959 265 S CB 1.611 64.918 63.200 0.178 0.000 1.172 265 S HN 0.479 nan 8.310 nan 0.000 0.539 266 A N 0.378 123.223 122.820 0.042 0.000 2.016 266 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 266 A C 0.905 178.504 177.584 0.025 0.000 1.162 266 A CA 0.964 53.015 52.037 0.023 0.000 0.662 266 A CB -0.176 18.827 19.000 0.005 0.000 0.812 266 A HN 0.599 nan 8.150 nan 0.000 0.450 267 E N 1.675 121.896 120.200 0.033 0.000 2.392 267 E HA 0.100 4.450 4.350 -0.000 0.000 0.307 267 E C -0.560 176.059 176.600 0.032 0.000 1.505 267 E CA 0.009 56.428 56.400 0.032 0.000 1.716 267 E CB -0.265 29.456 29.700 0.036 0.000 1.450 267 E HN 0.542 nan 8.360 nan 0.000 0.484 268 K N 0.828 121.239 120.400 0.018 0.000 2.414 268 K HA 0.209 4.528 4.320 -0.000 0.000 0.272 268 K C 0.380 176.978 176.600 -0.004 0.000 0.993 268 K CA 0.013 56.296 56.287 -0.006 0.000 0.964 268 K CB 0.789 33.277 32.500 -0.021 0.000 0.925 268 K HN -0.111 nan 8.250 nan 0.000 0.487 269 R N 0.250 120.740 120.500 -0.017 0.000 2.807 269 R HA 0.242 4.582 4.340 -0.000 0.000 0.276 269 R C -0.717 175.620 176.300 0.062 0.000 0.979 269 R CA -0.509 55.604 56.100 0.023 0.000 0.928 269 R CB 1.894 32.220 30.300 0.043 0.000 1.191 269 R HN 0.810 nan 8.270 nan 0.000 0.471 270 T N -0.907 113.697 114.554 0.084 0.000 2.922 270 T HA 0.154 4.504 4.350 -0.000 0.000 0.285 270 T C 0.802 175.586 174.700 0.139 0.000 1.005 270 T CA -0.424 61.755 62.100 0.132 0.000 1.061 270 T CB 1.278 70.182 68.868 0.060 0.000 1.007 270 T HN 0.585 nan 8.240 nan 0.000 0.502 271 Q N 0.872 120.735 119.800 0.105 0.000 2.112 271 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 271 Q C 2.250 178.201 176.000 -0.081 0.000 0.987 271 Q CA 1.819 57.547 55.803 -0.124 0.000 0.858 271 Q CB -0.177 28.383 28.738 -0.296 0.000 0.905 271 Q HN 0.769 nan 8.270 nan 0.000 0.420 272 K N 1.060 121.432 120.400 -0.048 0.000 2.026 272 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 272 K C 1.788 178.360 176.600 -0.046 0.000 1.048 272 K CA 1.523 57.781 56.287 -0.048 0.000 0.929 272 K CB 0.050 32.532 32.500 -0.031 0.000 0.713 272 K HN 0.216 nan 8.250 nan 0.000 0.439 273 E N 0.450 120.636 120.200 -0.024 0.000 2.038 273 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 273 E C 2.114 178.680 176.600 -0.057 0.000 1.000 273 E CA 1.666 58.050 56.400 -0.027 0.000 0.803 273 E CB -0.122 29.577 29.700 -0.002 0.000 0.750 273 E HN 0.329 nan 8.360 nan 0.000 0.448 274 I N 0.608 121.151 120.570 -0.044 0.000 2.226 274 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 274 I C 2.538 178.552 176.117 -0.172 0.000 1.100 274 I CA 1.184 62.431 61.300 -0.089 0.000 1.374 274 I CB -0.577 37.413 38.000 -0.018 0.000 1.057 274 I HN 0.195 nan 8.210 nan 0.000 0.413 275 G N 0.504 109.223 108.800 -0.135 0.000 2.440 275 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.218 275 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.218 275 G C 1.153 175.959 174.900 -0.157 0.000 1.154 275 G CA 1.223 46.234 45.100 -0.149 0.000 0.767 275 G HN 0.320 nan 8.290 nan 0.000 0.552 276 D N 0.125 120.449 120.400 -0.126 0.000 2.144 276 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 276 D C 2.338 178.548 176.300 -0.150 0.000 0.978 276 D CA 0.462 54.396 54.000 -0.110 0.000 0.833 276 D CB -0.048 40.708 40.800 -0.073 0.000 0.961 276 D HN 0.274 nan 8.370 nan 0.000 0.470 277 I N 0.544 120.990 120.570 -0.208 0.000 2.286 277 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 277 I C 2.202 177.965 176.117 -0.590 0.000 1.104 277 I CA 0.781 61.909 61.300 -0.287 0.000 1.397 277 I CB -0.403 37.443 38.000 -0.256 0.000 1.072 277 I HN -0.061 nan 8.210 nan 0.000 0.417 278 A N -0.284 122.075 122.820 -0.769 0.000 2.067 278 A HA 0.329 4.648 4.320 -0.000 0.000 0.217 278 A C 1.863 179.215 177.584 -0.386 0.000 1.156 278 A CA 0.796 52.211 52.037 -1.037 0.000 0.683 278 A CB -0.902 17.642 19.000 -0.760 0.000 0.808 278 A HN 0.592 nan 8.150 nan 0.000 0.455 279 G N -1.289 107.364 108.800 -0.246 0.000 2.225 279 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.264 279 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.264 279 G C -0.165 174.676 174.900 -0.098 0.000 1.060 279 G CA 0.245 45.274 45.100 -0.119 0.000 0.833 279 G HN 0.953 nan 8.290 nan 0.000 0.498 280 V N -0.212 119.630 119.914 -0.119 0.000 2.789 280 V HA 0.854 4.973 4.120 -0.000 0.000 0.311 280 V C 0.704 176.746 176.094 -0.087 0.000 1.073 280 V CA -0.478 61.767 62.300 -0.092 0.000 0.921 280 V CB 1.945 33.708 31.823 -0.100 0.000 1.009 280 V HN 1.288 nan 8.190 nan 0.000 0.426 281 A N 2.112 124.891 122.820 -0.068 0.000 2.407 281 A HA 0.381 4.701 4.320 -0.000 0.000 0.248 281 A C 1.122 178.657 177.584 -0.082 0.000 1.082 281 A CA 0.168 52.164 52.037 -0.067 0.000 0.785 281 A CB 0.123 19.092 19.000 -0.051 0.000 1.020 281 A HN 1.041 nan 8.150 nan 0.000 0.489 282 D N 1.827 122.173 120.400 -0.090 0.000 2.158 282 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 282 D C 1.605 177.836 176.300 -0.115 0.000 0.995 282 D CA 1.843 55.772 54.000 -0.119 0.000 0.846 282 D CB -1.097 39.639 40.800 -0.106 0.000 0.941 282 D HN 0.622 nan 8.370 nan 0.000 0.456 283 V N -0.793 119.073 119.914 -0.079 0.000 2.427 283 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 283 V C 2.046 178.108 176.094 -0.053 0.000 1.051 283 V CA 2.191 64.454 62.300 -0.062 0.000 1.048 283 V CB -1.088 30.709 31.823 -0.043 0.000 0.666 283 V HN 0.185 nan 8.190 nan 0.000 0.456 284 T N 1.291 115.814 114.554 -0.052 0.000 2.759 284 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 284 T C 1.843 176.519 174.700 -0.040 0.000 1.042 284 T CA 2.303 64.380 62.100 -0.039 0.000 1.140 284 T CB -0.405 68.439 68.868 -0.039 0.000 0.864 284 T HN 0.538 nan 8.240 nan 0.000 0.455 285 I N 0.620 121.145 120.570 -0.076 0.000 2.252 285 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 285 I C 2.765 178.843 176.117 -0.065 0.000 1.102 285 I CA 1.241 62.486 61.300 -0.093 0.000 1.385 285 I CB -0.388 37.493 38.000 -0.199 0.000 1.064 285 I HN 0.144 nan 8.210 nan 0.000 0.414 286 R N 0.319 120.762 120.500 -0.095 0.000 2.105 286 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 286 R C 2.328 178.660 176.300 0.053 0.000 1.135 286 R CA 1.357 57.443 56.100 -0.022 0.000 0.967 286 R CB -0.289 29.980 30.300 -0.051 0.000 0.861 286 R HN 0.296 nan 8.270 nan 0.000 0.442 287 Q N 0.080 119.890 119.800 0.017 0.000 2.050 287 Q HA -0.064 4.275 4.340 -0.000 0.000 0.202 287 Q C 2.153 178.174 176.000 0.036 0.000 0.980 287 Q CA 1.881 57.696 55.803 0.020 0.000 0.840 287 Q CB -0.083 28.658 28.738 0.005 0.000 0.898 287 Q HN 0.134 nan 8.270 nan 0.000 0.424 288 S N -0.808 114.922 115.700 0.049 0.000 2.383 288 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 288 S C 1.515 176.166 174.600 0.085 0.000 1.026 288 S CA 0.854 59.089 58.200 0.058 0.000 0.981 288 S CB -0.422 62.816 63.200 0.062 0.000 0.818 288 S HN 0.473 nan 8.310 nan 0.000 0.472 289 Y N 2.455 122.768 120.300 0.022 0.000 2.165 289 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 289 Y C 2.265 178.227 175.900 0.104 0.000 1.155 289 Y CA 1.508 59.653 58.100 0.074 0.000 1.164 289 Y CB -0.314 38.169 38.460 0.039 0.000 0.978 289 Y HN 0.064 nan 8.280 nan 0.000 0.513 290 R N -0.309 120.157 120.500 -0.055 0.000 2.127 290 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 290 R C 2.225 178.491 176.300 -0.057 0.000 1.134 290 R CA 1.675 57.720 56.100 -0.091 0.000 0.975 290 R CB -0.359 29.930 30.300 -0.018 0.000 0.865 290 R HN 0.400 nan 8.270 nan 0.000 0.447 291 L N 0.365 121.568 121.223 -0.034 0.000 2.156 291 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 291 L C 2.271 179.124 176.870 -0.027 0.000 1.095 291 L CA 0.919 55.749 54.840 -0.016 0.000 0.770 291 L CB -0.266 41.792 42.059 -0.002 0.000 0.914 291 L HN 0.289 nan 8.230 nan 0.000 0.439 292 I N -4.797 115.741 120.570 -0.053 0.000 3.228 292 I HA -0.152 4.018 4.170 -0.000 0.000 0.279 292 I C 2.537 178.601 176.117 -0.088 0.000 1.221 292 I CA 0.473 61.740 61.300 -0.055 0.000 1.458 292 I CB -0.549 37.432 38.000 -0.031 0.000 1.105 292 I HN 0.050 nan 8.210 nan 0.000 0.445 293 Y N 3.591 123.707 120.300 -0.307 0.000 2.139 293 Y HA -0.148 4.401 4.550 -0.000 0.000 0.282 293 Y C -0.534 175.294 175.900 -0.120 0.000 1.179 293 Y CA 2.345 60.266 58.100 -0.298 0.000 1.161 293 Y CB -1.489 36.698 38.460 -0.454 0.000 0.970 293 Y HN 0.195 nan 8.280 nan 0.000 0.511 294 P HA -0.129 nan 4.420 nan 0.000 0.223 294 P C 0.513 177.728 177.300 -0.141 0.000 1.144 294 P CA 1.661 64.693 63.100 -0.113 0.000 0.783 294 P CB 0.091 31.782 31.700 -0.014 0.000 0.771 295 R N -1.736 118.688 120.500 -0.125 0.000 2.662 295 R HA 0.366 4.706 4.340 -0.000 0.000 0.396 295 R C 1.427 177.690 176.300 -0.062 0.000 1.096 295 R CA 0.036 56.088 56.100 -0.080 0.000 1.081 295 R CB 0.218 30.494 30.300 -0.040 0.000 1.382 295 R HN 0.050 nan 8.270 nan 0.000 0.580 296 A N 2.937 125.685 122.820 -0.119 0.000 1.915 296 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 296 A C -0.451 177.230 177.584 0.163 0.000 1.198 296 A CA 1.486 53.532 52.037 0.014 0.000 0.647 296 A CB -1.182 17.791 19.000 -0.044 0.000 0.825 296 A HN 0.178 nan 8.150 nan 0.000 0.456 297 P HA -0.189 nan 4.420 nan 0.000 0.215 297 P C 0.490 177.876 177.300 0.142 0.000 1.157 297 P CA 1.597 64.745 63.100 0.079 0.000 0.874 297 P CB -0.354 31.336 31.700 -0.018 0.000 0.790 298 D N -0.630 119.820 120.400 0.084 0.000 2.348 298 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 298 D C 2.062 178.433 176.300 0.118 0.000 0.970 298 D CA 0.655 54.708 54.000 0.088 0.000 0.889 298 D CB 0.041 40.869 40.800 0.046 0.000 0.912 298 D HN 0.277 nan 8.370 nan 0.000 0.524 299 L N -0.376 120.916 121.223 0.115 0.000 2.202 299 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 299 L C 0.827 177.740 176.870 0.071 0.000 1.083 299 L CA 0.123 54.997 54.840 0.057 0.000 0.790 299 L CB -0.070 41.943 42.059 -0.077 0.000 0.942 299 L HN -0.138 nan 8.230 nan 0.000 0.452 300 F N 0.651 120.640 119.950 0.065 0.000 2.444 300 F HA 0.167 4.693 4.527 -0.000 0.000 0.331 300 F C -1.729 173.989 175.800 -0.137 0.000 1.167 300 F CA -2.007 55.953 58.000 -0.067 0.000 1.262 300 F CB -0.399 38.554 39.000 -0.078 0.000 1.196 300 F HN -0.254 nan 8.300 nan 0.000 0.583 301 P HA 0.063 nan 4.420 nan 0.000 0.271 301 P C 0.646 177.923 177.300 -0.039 0.000 1.216 301 P CA 0.070 62.962 63.100 -0.347 0.000 0.771 301 P CB 0.578 32.128 31.700 -0.250 0.000 0.864 302 T N -0.839 113.689 114.554 -0.043 0.000 2.714 302 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 302 T C 0.520 175.255 174.700 0.058 0.000 1.036 302 T CA 1.492 63.616 62.100 0.041 0.000 1.148 302 T CB -0.675 68.209 68.868 0.026 0.000 0.856 302 T HN 0.360 nan 8.240 nan 0.000 0.462 303 D N 0.996 121.414 120.400 0.030 0.000 2.622 303 D HA 0.405 5.045 4.640 -0.000 0.000 0.262 303 D C -1.355 174.944 176.300 -0.001 0.000 1.189 303 D CA -0.353 53.656 54.000 0.014 0.000 0.985 303 D CB -0.074 40.721 40.800 -0.008 0.000 0.994 303 D HN 0.350 nan 8.370 nan 0.000 0.513 304 F N 1.989 121.815 119.950 -0.206 0.000 2.458 304 F HA 0.259 4.786 4.527 -0.000 0.000 0.336 304 F C -0.034 175.471 175.800 -0.492 0.000 1.114 304 F CA -1.235 56.523 58.000 -0.404 0.000 0.987 304 F CB 1.199 39.813 39.000 -0.643 0.000 1.130 304 F HN -0.202 nan 8.300 nan 0.000 0.458 305 K N 5.593 125.320 120.400 -1.121 0.000 2.111 305 K HA 0.216 4.536 4.320 -0.000 0.000 0.249 305 K C -1.232 174.939 176.600 -0.715 0.000 1.157 305 K CA 0.056 55.903 56.287 -0.733 0.000 1.048 305 K CB -1.079 31.081 32.500 -0.567 0.000 1.498 305 K HN 0.312 nan 8.250 nan 0.000 0.344 306 F N 2.793 122.643 119.950 -0.166 0.000 2.516 306 F HA -0.033 4.494 4.527 -0.000 0.000 0.351 306 F C 1.562 177.338 175.800 -0.040 0.000 1.208 306 F CA -0.027 57.971 58.000 -0.004 0.000 1.073 306 F CB 0.082 39.076 39.000 -0.010 0.000 1.203 306 F HN 0.662 nan 8.300 nan 0.000 0.602 307 D N 1.739 122.215 120.400 0.126 0.000 2.097 307 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 307 D C 0.264 176.625 176.300 0.100 0.000 0.989 307 D CA 1.171 55.215 54.000 0.073 0.000 0.827 307 D CB 0.424 41.257 40.800 0.055 0.000 0.966 307 D HN 0.348 nan 8.370 nan 0.000 0.456 308 T N 3.037 117.678 114.554 0.145 0.000 2.797 308 T HA 0.349 4.699 4.350 -0.000 0.000 0.279 308 T C -2.375 172.361 174.700 0.060 0.000 0.991 308 T CA -1.278 60.876 62.100 0.089 0.000 0.979 308 T CB 2.200 71.115 68.868 0.077 0.000 0.943 308 T HN 0.100 nan 8.240 nan 0.000 0.444 309 P HA 0.034 nan 4.420 nan 0.000 0.269 309 P C 1.291 178.383 177.300 -0.346 0.000 1.209 309 P CA -0.249 62.720 63.100 -0.219 0.000 0.776 309 P CB 0.875 32.490 31.700 -0.141 0.000 0.876 310 V N 2.086 121.553 119.914 -0.746 0.000 2.439 310 V HA -0.288 3.831 4.120 -0.000 0.000 0.253 310 V C 1.462 177.418 176.094 -0.230 0.000 1.074 310 V CA 2.669 64.617 62.300 -0.586 0.000 1.076 310 V CB -0.947 30.446 31.823 -0.716 0.000 0.664 310 V HN 0.467 nan 8.190 nan 0.000 0.461 311 D N -0.265 120.025 120.400 -0.183 0.000 2.085 311 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 311 D C 2.046 178.367 176.300 0.035 0.000 0.981 311 D CA 1.189 55.152 54.000 -0.062 0.000 0.834 311 D CB -0.572 40.191 40.800 -0.060 0.000 0.992 311 D HN 0.370 nan 8.370 nan 0.000 0.457 312 K N 0.314 120.719 120.400 0.009 0.000 2.664 312 K HA -0.065 4.255 4.320 -0.000 0.000 0.193 312 K C 0.031 176.685 176.600 0.090 0.000 1.028 312 K CA -0.195 56.119 56.287 0.046 0.000 1.005 312 K CB -0.263 32.248 32.500 0.018 0.000 0.815 312 K HN 0.009 nan 8.250 nan 0.000 0.496 313 L N 1.726 123.036 121.223 0.145 0.000 2.456 313 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 313 L C -2.066 174.981 176.870 0.295 0.000 1.189 313 L CA -2.023 52.960 54.840 0.239 0.000 0.846 313 L CB 0.227 42.493 42.059 0.345 0.000 1.111 313 L HN -0.043 nan 8.230 nan 0.000 0.475 314 P HA -0.107 nan 4.420 nan 0.000 0.259 314 P C -0.803 176.560 177.300 0.105 0.000 1.155 314 P CA 0.577 63.772 63.100 0.159 0.000 0.759 314 P CB 0.111 31.891 31.700 0.134 0.000 0.753 315 Q N 3.314 123.095 119.800 -0.032 0.000 2.819 315 Q HA 0.163 4.503 4.340 -0.000 0.000 0.392 315 Q C 0.093 175.981 176.000 -0.187 0.000 1.088 315 Q CA -0.631 55.005 55.803 -0.278 0.000 1.062 315 Q CB 0.030 28.694 28.738 -0.125 0.000 1.369 315 Q HN 0.369 nan 8.270 nan 0.000 0.434 316 L N 0.000 121.173 121.223 -0.083 0.000 2.949 316 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 316 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 316 L CB 0.000 42.135 42.059 0.127 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502