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 3mea_1_A DATA FIRST_RESID 124 DATA SEQUENCE LYFQGTLPLW IGKPGDKPPP LCGAIPASGD YVARPGDKVA ARVKAVXXDE DATA SEQUENCE QWILAEVVSY SHATNKYEVD DIDEEGKERH TLSRRRVIPL PQWKANPETD DATA SEQUENCE PEALFQKEQL VLALYPQTTC FYRALIHAPP QRPQDDYSVL FEDTSYADGY DATA SEQUENCE SPPLNVAQRY VVAC 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 124 L HA 0.000 nan 4.340 nan 0.000 0.249 124 L C 0.000 176.634 176.870 -0.394 0.000 1.165 124 L CA 0.000 54.638 54.840 -0.336 0.000 0.813 124 L CB 0.000 41.720 42.059 -0.565 0.000 0.961 125 Y N -0.766 119.357 120.300 -0.296 0.000 2.448 125 Y HA 0.278 4.861 4.550 0.055 0.000 0.289 125 Y C 0.512 176.027 175.900 -0.642 0.000 1.114 125 Y CA 0.806 58.544 58.100 -0.603 0.000 1.235 125 Y CB 0.307 38.132 38.460 -1.058 0.000 1.045 125 Y HN 0.052 nan 8.280 nan 0.000 0.554 126 F N 0.247 120.294 119.950 0.162 0.000 2.597 126 F HA 0.327 4.887 4.527 0.055 0.000 0.336 126 F C 0.632 176.478 175.800 0.076 0.000 1.432 126 F CA -0.850 57.221 58.000 0.118 0.000 1.120 126 F CB -0.349 38.719 39.000 0.112 0.000 1.253 126 F HN -0.172 nan 8.300 nan 0.000 0.546 127 Q N 0.618 120.519 119.800 0.168 0.000 2.269 127 Q HA 0.382 4.755 4.340 0.055 0.000 0.300 127 Q C 1.252 177.325 176.000 0.121 0.000 1.070 127 Q CA 0.584 56.453 55.803 0.110 0.000 0.957 127 Q CB 0.089 28.868 28.738 0.069 0.000 1.131 127 Q HN 1.192 nan 8.270 nan 0.000 0.377 128 G N 1.450 110.299 108.800 0.083 0.000 2.159 128 G HA2 -0.207 3.786 3.960 0.055 0.000 0.256 128 G HA3 -0.207 3.786 3.960 0.055 0.000 0.256 128 G C 0.692 175.613 174.900 0.034 0.000 0.977 128 G CA 0.686 45.817 45.100 0.052 0.000 0.652 128 G HN 1.578 nan 8.290 nan 0.000 0.531 129 T N 0.777 115.373 114.554 0.070 0.000 2.940 129 T HA 0.444 4.827 4.350 0.055 0.000 0.309 129 T C 0.938 175.641 174.700 0.005 0.000 1.056 129 T CA -0.073 62.052 62.100 0.041 0.000 1.137 129 T CB 0.122 69.036 68.868 0.076 0.000 0.976 129 T HN 0.384 nan 8.240 nan 0.000 0.547 130 L N 7.413 128.627 121.223 -0.015 0.000 2.350 130 L HA 0.418 4.791 4.340 0.055 0.000 0.275 130 L C -1.574 175.315 176.870 0.032 0.000 1.099 130 L CA -2.132 52.699 54.840 -0.016 0.000 0.808 130 L CB 1.124 43.175 42.059 -0.014 0.000 1.149 130 L HN 0.578 nan 8.230 nan 0.000 0.442 131 P HA 0.088 nan 4.420 nan 0.000 0.274 131 P C -0.709 176.738 177.300 0.244 0.000 1.231 131 P CA -0.650 62.527 63.100 0.128 0.000 0.790 131 P CB 1.233 33.019 31.700 0.143 0.000 0.951 132 L N 3.914 125.255 121.223 0.197 0.000 2.410 132 L HA 0.199 4.572 4.340 0.055 0.000 0.273 132 L C 0.050 177.086 176.870 0.276 0.000 1.152 132 L CA -0.341 54.617 54.840 0.196 0.000 0.855 132 L CB -0.312 41.795 42.059 0.080 0.000 1.129 132 L HN 0.450 nan 8.230 nan 0.000 0.463 133 W N 7.924 129.277 121.300 0.088 0.000 2.253 133 W HA 0.318 5.016 4.660 0.065 0.000 0.322 133 W C -1.239 175.208 176.519 -0.120 0.000 1.342 133 W CA -0.603 56.649 57.345 -0.155 0.000 1.218 133 W CB 0.641 29.861 29.460 -0.400 0.000 1.205 133 W HN 0.389 nan 8.180 nan 0.000 0.551 134 I N 6.950 126.875 120.570 -1.075 0.000 2.439 134 I HA 0.303 4.506 4.170 0.055 0.000 0.283 134 I C 0.653 175.926 176.117 -1.406 0.000 1.023 134 I CA -0.527 60.226 61.300 -0.912 0.000 1.100 134 I CB 1.266 38.989 38.000 -0.462 0.000 1.238 134 I HN 0.439 nan 8.210 nan 0.000 0.445 135 G N 3.841 111.980 108.800 -1.102 0.000 2.461 135 G HA2 0.744 4.737 3.960 0.055 0.000 0.329 135 G HA3 0.744 4.737 3.960 0.055 0.000 0.329 135 G C -0.399 174.332 174.900 -0.283 0.000 1.170 135 G CA -0.324 44.402 45.100 -0.624 0.000 0.935 135 G HN 0.583 nan 8.290 nan 0.000 0.492 136 K N 0.277 120.587 120.400 -0.151 0.000 2.177 136 K HA 0.783 5.136 4.320 0.055 0.000 0.238 136 K C -2.566 174.013 176.600 -0.035 0.000 1.015 136 K CA -1.541 54.693 56.287 -0.089 0.000 0.922 136 K CB -0.231 32.228 32.500 -0.067 0.000 1.127 136 K HN 0.499 nan 8.250 nan 0.000 0.469 137 P HA 0.178 nan 4.420 nan 0.000 0.263 137 P C 0.774 178.073 177.300 -0.002 0.000 1.195 137 P CA 1.871 64.961 63.100 -0.015 0.000 0.762 137 P CB 0.602 32.291 31.700 -0.019 0.000 0.799 138 G N 1.977 110.780 108.800 0.004 0.000 2.159 138 G HA2 -0.201 3.792 3.960 0.055 0.000 0.256 138 G HA3 -0.201 3.792 3.960 0.055 0.000 0.256 138 G C -0.138 174.774 174.900 0.021 0.000 0.977 138 G CA -0.305 44.800 45.100 0.008 0.000 0.652 138 G HN 0.509 nan 8.290 nan 0.000 0.531 139 D N 1.122 121.549 120.400 0.044 0.000 2.280 139 D HA 0.410 5.084 4.640 0.055 0.000 0.243 139 D C 0.761 177.107 176.300 0.076 0.000 1.129 139 D CA -0.106 53.944 54.000 0.084 0.000 0.848 139 D CB 0.829 41.739 40.800 0.184 0.000 1.107 139 D HN 0.337 nan 8.370 nan 0.000 0.471 140 K N 2.998 123.402 120.400 0.007 0.000 2.355 140 K HA 0.208 4.561 4.320 0.055 0.000 0.270 140 K C -2.210 174.298 176.600 -0.154 0.000 1.003 140 K CA -1.312 54.940 56.287 -0.058 0.000 0.957 140 K CB 0.162 32.605 32.500 -0.095 0.000 0.939 140 K HN 0.150 nan 8.250 nan 0.000 0.482 141 P HA 0.029 nan 4.420 nan 0.000 0.263 141 P C -2.408 174.508 177.300 -0.640 0.000 1.195 141 P CA -0.856 61.928 63.100 -0.527 0.000 0.762 141 P CB -0.005 31.506 31.700 -0.314 0.000 0.799 142 P HA 0.304 nan 4.420 nan 0.000 0.278 142 P C -2.676 174.359 177.300 -0.442 0.000 1.258 142 P CA -2.359 60.309 63.100 -0.720 0.000 0.811 142 P CB -0.546 30.539 31.700 -1.026 0.000 1.063 143 P HA 0.026 nan 4.420 nan 0.000 0.263 143 P C 0.524 177.764 177.300 -0.099 0.000 1.175 143 P CA 0.749 63.742 63.100 -0.180 0.000 0.761 143 P CB -0.106 31.502 31.700 -0.154 0.000 0.794 144 L N -0.887 120.274 121.223 -0.104 0.000 4.759 144 L HA -0.223 4.150 4.340 0.055 0.000 0.419 144 L C 0.396 177.372 176.870 0.175 0.000 1.093 144 L CA -0.058 54.774 54.840 -0.013 0.000 1.037 144 L CB -2.322 39.691 42.059 -0.077 0.000 2.095 144 L HN 0.461 nan 8.230 nan 0.000 0.739 145 C N 1.963 121.292 119.300 0.049 0.000 2.322 145 C HA 0.562 5.055 4.460 0.055 0.000 0.343 145 C C 1.928 176.882 174.990 -0.060 0.000 1.190 145 C CA 0.547 59.567 59.018 0.003 0.000 1.704 145 C CB -0.778 26.689 27.740 -0.455 0.000 2.293 145 C HN 0.878 nan 8.230 nan 0.000 0.523 146 G N 5.221 114.033 108.800 0.020 0.000 2.629 146 G HA2 -0.238 3.755 3.960 0.055 0.000 0.313 146 G HA3 -0.238 3.755 3.960 0.055 0.000 0.313 146 G C 1.138 175.930 174.900 -0.180 0.000 1.217 146 G CA 0.556 45.632 45.100 -0.040 0.000 0.994 146 G HN 1.931 nan 8.290 nan 0.000 0.549 147 A N -0.337 122.219 122.820 -0.440 0.000 2.208 147 A HA 0.478 4.831 4.320 0.055 0.000 0.209 147 A C 1.200 178.546 177.584 -0.396 0.000 1.161 147 A CA 0.855 52.393 52.037 -0.831 0.000 0.782 147 A CB -0.163 17.956 19.000 -1.469 0.000 0.816 147 A HN 0.649 nan 8.150 nan 0.000 0.477 148 I N 2.285 122.698 120.570 -0.262 0.000 2.517 148 I HA 0.144 4.347 4.170 0.055 0.000 0.285 148 I C -2.123 173.904 176.117 -0.151 0.000 1.106 148 I CA -2.622 58.560 61.300 -0.196 0.000 1.402 148 I CB -0.083 37.787 38.000 -0.216 0.000 1.399 148 I HN 0.103 nan 8.210 nan 0.000 0.535 149 P HA 0.156 nan 4.420 nan 0.000 0.272 149 P C -0.426 176.797 177.300 -0.130 0.000 1.230 149 P CA -0.461 62.583 63.100 -0.094 0.000 0.788 149 P CB 0.780 32.449 31.700 -0.052 0.000 0.949 150 A N 2.482 125.203 122.820 -0.164 0.000 2.466 150 A HA 0.299 4.652 4.320 0.055 0.000 0.238 150 A C 0.925 178.454 177.584 -0.091 0.000 1.074 150 A CA 0.039 51.934 52.037 -0.237 0.000 0.774 150 A CB -0.703 18.094 19.000 -0.339 0.000 1.015 150 A HN 0.664 nan 8.150 nan 0.000 0.498 151 S N 1.229 116.902 115.700 -0.044 0.000 2.566 151 S HA 0.275 4.778 4.470 0.055 0.000 0.280 151 S C 1.329 175.977 174.600 0.080 0.000 1.343 151 S CA -0.031 58.191 58.200 0.036 0.000 1.036 151 S CB 0.735 63.983 63.200 0.081 0.000 0.866 151 S HN 1.488 nan 8.310 nan 0.000 0.526 152 G N 1.018 109.856 108.800 0.063 0.000 2.471 152 G HA2 -0.126 3.868 3.960 0.055 0.000 0.219 152 G HA3 -0.126 3.868 3.960 0.055 0.000 0.219 152 G C 0.704 175.657 174.900 0.089 0.000 1.125 152 G CA 0.751 45.893 45.100 0.070 0.000 0.775 152 G HN 0.935 nan 8.290 nan 0.000 0.548 153 D N -1.396 119.061 120.400 0.095 0.000 2.388 153 D HA 0.071 4.744 4.640 0.055 0.000 0.221 153 D C 0.287 176.632 176.300 0.074 0.000 1.133 153 D CA -1.107 52.942 54.000 0.082 0.000 0.831 153 D CB -0.616 40.227 40.800 0.070 0.000 0.962 153 D HN 0.277 nan 8.370 nan 0.000 0.502 154 Y N 1.089 121.383 120.300 -0.009 0.000 2.497 154 Y HA 0.320 4.883 4.550 0.022 0.000 0.334 154 Y C -0.577 175.272 175.900 -0.085 0.000 1.199 154 Y CA -0.178 57.908 58.100 -0.024 0.000 1.425 154 Y CB 0.820 39.276 38.460 -0.007 0.000 1.291 154 Y HN -0.172 nan 8.280 nan 0.000 0.562 155 V N 6.460 125.829 119.914 -0.909 0.000 2.525 155 V HA 0.600 4.753 4.120 0.055 0.000 0.299 155 V C -0.151 175.404 176.094 -0.898 0.000 1.034 155 V CA -0.899 60.902 62.300 -0.832 0.000 0.863 155 V CB 1.047 32.390 31.823 -0.800 0.000 0.999 155 V HN 1.048 nan 8.190 nan 0.000 0.423 156 A N 5.758 128.337 122.820 -0.402 0.000 2.407 156 A HA 0.606 4.960 4.320 0.055 0.000 0.248 156 A C 0.402 177.966 177.584 -0.033 0.000 1.082 156 A CA -0.187 51.767 52.037 -0.138 0.000 0.785 156 A CB 0.314 19.333 19.000 0.032 0.000 1.020 156 A HN 0.842 nan 8.150 nan 0.000 0.489 157 R N 1.271 121.766 120.500 -0.008 0.000 2.500 157 R HA 0.357 4.730 4.340 0.055 0.000 0.275 157 R C -2.559 173.777 176.300 0.060 0.000 1.051 157 R CA -1.700 54.415 56.100 0.025 0.000 1.088 157 R CB 0.197 30.508 30.300 0.019 0.000 1.063 157 R HN 0.437 nan 8.270 nan 0.000 0.511 158 P HA -0.090 nan 4.420 nan 0.000 0.261 158 P C 0.546 177.876 177.300 0.051 0.000 1.173 158 P CA 1.128 64.269 63.100 0.070 0.000 0.760 158 P CB 0.474 32.212 31.700 0.064 0.000 0.783 159 G N 1.935 110.765 108.800 0.051 0.000 2.234 159 G HA2 -0.198 3.795 3.960 0.055 0.000 0.235 159 G HA3 -0.198 3.795 3.960 0.055 0.000 0.235 159 G C 0.002 174.925 174.900 0.038 0.000 0.997 159 G CA -0.241 44.884 45.100 0.042 0.000 0.623 159 G HN 0.510 nan 8.290 nan 0.000 0.514 160 D N 1.701 122.122 120.400 0.035 0.000 2.423 160 D HA 0.447 5.120 4.640 0.055 0.000 0.238 160 D C 0.681 177.000 176.300 0.032 0.000 1.142 160 D CA 0.336 54.353 54.000 0.029 0.000 0.884 160 D CB 0.652 41.473 40.800 0.035 0.000 1.199 160 D HN 0.127 nan 8.370 nan 0.000 0.438 161 K N 0.901 121.324 120.400 0.040 0.000 2.172 161 K HA 0.509 4.862 4.320 0.055 0.000 0.276 161 K C -0.139 176.493 176.600 0.053 0.000 1.013 161 K CA -0.734 55.596 56.287 0.072 0.000 0.913 161 K CB 1.488 34.056 32.500 0.114 0.000 1.055 161 K HN 0.333 nan 8.250 nan 0.000 0.461 162 V N -2.158 117.793 119.914 0.061 0.000 3.159 162 V HA 0.831 4.984 4.120 0.055 0.000 0.308 162 V C -0.760 175.354 176.094 0.034 0.000 1.190 162 V CA -1.377 60.923 62.300 0.001 0.000 1.037 162 V CB 1.894 33.670 31.823 -0.079 0.000 1.060 162 V HN 0.712 nan 8.190 nan 0.000 0.437 163 A N 1.650 124.399 122.820 -0.119 0.000 2.289 163 A HA 0.943 5.296 4.320 0.055 0.000 0.298 163 A C 0.226 177.932 177.584 0.204 0.000 1.208 163 A CA 0.038 51.992 52.037 -0.138 0.000 0.845 163 A CB 0.504 19.025 19.000 -0.798 0.000 1.125 163 A HN 2.342 nan 8.150 nan 0.000 0.517 164 A N 2.910 125.884 122.820 0.256 0.000 2.330 164 A HA 0.675 5.029 4.320 0.055 0.000 0.313 164 A C 0.007 177.492 177.584 -0.165 0.000 1.124 164 A CA -0.687 51.393 52.037 0.072 0.000 0.774 164 A CB 0.706 19.683 19.000 -0.038 0.000 1.198 164 A HN 0.882 nan 8.150 nan 0.000 0.465 165 R N 2.114 122.238 120.500 -0.626 0.000 2.196 165 R HA 0.493 4.866 4.340 0.055 0.000 0.340 165 R C -0.495 175.464 176.300 -0.569 0.000 1.043 165 R CA -0.113 55.349 56.100 -1.063 0.000 0.883 165 R CB 0.330 29.587 30.300 -1.738 0.000 1.078 165 R HN 0.759 nan 8.270 nan 0.000 0.462 166 V N -0.325 119.315 119.914 -0.457 0.000 2.960 166 V HA 0.736 4.889 4.120 0.055 0.000 0.315 166 V C -0.091 175.869 176.094 -0.224 0.000 1.087 166 V CA -1.188 60.909 62.300 -0.339 0.000 0.982 166 V CB 1.358 32.881 31.823 -0.499 0.000 1.039 166 V HN 0.714 nan 8.190 nan 0.000 0.437 167 K N 0.965 121.292 120.400 -0.122 0.000 2.401 167 K HA 0.790 5.143 4.320 0.055 0.000 0.278 167 K C 0.311 176.884 176.600 -0.046 0.000 1.018 167 K CA 0.304 56.548 56.287 -0.071 0.000 0.981 167 K CB 0.423 32.907 32.500 -0.026 0.000 0.933 167 K HN 1.884 nan 8.250 nan 0.000 0.477 168 A N 1.798 124.590 122.820 -0.047 0.000 3.847 168 A HA 0.808 5.161 4.320 0.055 0.000 0.152 168 A C 0.286 177.862 177.584 -0.014 0.000 1.527 168 A CA 0.121 52.142 52.037 -0.027 0.000 1.022 168 A CB 0.274 19.254 19.000 -0.034 0.000 1.715 168 A HN 0.739 nan 8.150 nan 0.000 0.650 173 E N 0.208 120.366 120.200 -0.071 0.000 2.320 173 E HA 0.655 5.038 4.350 0.055 0.000 0.264 173 E C -1.019 175.499 176.600 -0.136 0.000 0.923 173 E CA -0.900 55.422 56.400 -0.130 0.000 0.796 173 E CB 2.667 32.258 29.700 -0.182 0.000 1.262 173 E HN 0.147 nan 8.360 nan 0.000 0.428 174 Q N 0.847 120.519 119.800 -0.213 0.000 2.320 174 Q HA 0.276 4.650 4.340 0.055 0.000 0.272 174 Q C -2.273 173.579 176.000 -0.247 0.000 1.023 174 Q CA -0.508 55.193 55.803 -0.171 0.000 0.855 174 Q CB 0.973 29.642 28.738 -0.114 0.000 1.367 174 Q HN 0.491 nan 8.270 nan 0.000 0.406 175 W N 5.319 126.547 121.300 -0.120 0.000 2.322 175 W HA 0.566 5.257 4.660 0.052 0.000 0.307 175 W C 0.173 176.701 176.519 0.016 0.000 1.220 175 W CA -0.423 56.888 57.345 -0.056 0.000 1.210 175 W CB 0.655 30.096 29.460 -0.031 0.000 1.223 175 W HN 0.595 nan 8.180 nan 0.000 0.511 176 I N 1.695 122.422 120.570 0.262 0.000 2.740 176 I HA 0.572 4.775 4.170 0.055 0.000 0.303 176 I C -0.880 175.453 176.117 0.360 0.000 1.044 176 I CA -1.600 59.828 61.300 0.214 0.000 1.064 176 I CB 1.499 39.522 38.000 0.039 0.000 1.249 176 I HN 0.137 nan 8.210 nan 0.000 0.433 177 L N 4.728 126.145 121.223 0.323 0.000 2.410 177 L HA 0.699 5.072 4.340 0.055 0.000 0.273 177 L C 0.002 176.988 176.870 0.193 0.000 1.144 177 L CA 0.656 55.704 54.840 0.347 0.000 0.863 177 L CB 0.217 42.392 42.059 0.193 0.000 1.140 177 L HN 0.922 nan 8.230 nan 0.000 0.463 178 A N 4.618 127.543 122.820 0.174 0.000 2.569 178 A HA 0.715 5.068 4.320 0.055 0.000 0.290 178 A C -1.179 176.463 177.584 0.097 0.000 1.136 178 A CA -0.679 51.426 52.037 0.113 0.000 0.710 178 A CB 1.181 20.228 19.000 0.077 0.000 1.303 178 A HN 0.676 nan 8.150 nan 0.000 0.413 179 E N 0.512 120.760 120.200 0.080 0.000 2.187 179 E HA 0.545 4.928 4.350 0.055 0.000 0.268 179 E C -1.259 175.374 176.600 0.055 0.000 0.896 179 E CA -0.620 55.819 56.400 0.065 0.000 0.766 179 E CB 1.715 31.457 29.700 0.070 0.000 1.142 179 E HN 0.455 nan 8.360 nan 0.000 0.408 180 V N 4.867 124.803 119.914 0.037 0.000 2.585 180 V HA -0.026 4.127 4.120 0.055 0.000 0.296 180 V C 1.031 177.180 176.094 0.091 0.000 1.035 180 V CA 0.140 62.476 62.300 0.061 0.000 1.084 180 V CB 1.182 33.037 31.823 0.052 0.000 0.953 180 V HN 0.709 nan 8.190 nan 0.000 0.483 181 V N 3.240 123.224 119.914 0.117 0.000 2.581 181 V HA 0.156 4.309 4.120 0.055 0.000 0.240 181 V C 0.746 176.910 176.094 0.116 0.000 1.054 181 V CA 1.381 63.741 62.300 0.100 0.000 1.076 181 V CB 0.715 32.589 31.823 0.085 0.000 0.748 181 V HN 1.004 nan 8.190 nan 0.000 0.474 182 S N -1.658 114.138 115.700 0.161 0.000 2.636 182 S HA 0.630 5.133 4.470 0.055 0.000 0.268 182 S C -1.629 173.104 174.600 0.222 0.000 1.159 182 S CA -0.602 57.692 58.200 0.156 0.000 0.815 182 S CB 2.167 65.419 63.200 0.087 0.000 1.130 182 S HN 0.211 nan 8.310 nan 0.000 0.471 183 Y N 0.703 120.976 120.300 -0.045 0.000 2.457 183 Y HA 0.709 5.301 4.550 0.070 0.000 0.343 183 Y C -0.704 175.063 175.900 -0.220 0.000 0.994 183 Y CA -0.389 57.554 58.100 -0.262 0.000 1.031 183 Y CB 2.284 40.444 38.460 -0.500 0.000 1.246 183 Y HN 0.975 nan 8.280 nan 0.000 0.449 184 S N 3.915 119.130 115.700 -0.808 0.000 2.438 184 S HA 0.269 4.772 4.470 0.055 0.000 0.316 184 S C 0.037 174.114 174.600 -0.871 0.000 1.084 184 S CA -0.373 57.484 58.200 -0.572 0.000 1.107 184 S CB 0.214 63.204 63.200 -0.351 0.000 0.981 184 S HN 0.923 nan 8.310 nan 0.000 0.466 185 H N 3.485 122.338 119.070 -0.362 0.000 2.491 185 H HA 0.102 4.679 4.556 0.035 0.000 0.290 185 H C 2.142 177.374 175.328 -0.161 0.000 1.050 185 H CA 1.548 57.497 56.048 -0.165 0.000 1.309 185 H CB 0.162 29.940 29.762 0.025 0.000 1.392 185 H HN 0.713 nan 8.280 nan 0.000 0.554 186 A N 0.037 122.817 122.820 -0.066 0.000 1.898 186 A HA -0.154 4.199 4.320 0.055 0.000 0.216 186 A C 2.335 179.858 177.584 -0.101 0.000 1.181 186 A CA 1.958 53.959 52.037 -0.061 0.000 0.620 186 A CB -0.641 18.327 19.000 -0.053 0.000 0.819 186 A HN 0.542 nan 8.150 nan 0.000 0.442 187 T N -5.111 109.334 114.554 -0.181 0.000 3.022 187 T HA 0.132 4.515 4.350 0.055 0.000 0.250 187 T C 0.497 175.072 174.700 -0.208 0.000 1.060 187 T CA 0.528 62.529 62.100 -0.164 0.000 1.013 187 T CB -0.192 68.584 68.868 -0.155 0.000 0.982 187 T HN 0.336 nan 8.240 nan 0.000 0.508 188 N N 1.171 119.652 118.700 -0.366 0.000 2.735 188 N HA -0.129 4.644 4.740 0.055 0.000 0.248 188 N C -0.858 174.449 175.510 -0.338 0.000 1.083 188 N CA 0.819 53.636 53.050 -0.388 0.000 0.703 188 N CB -1.249 37.198 38.487 -0.066 0.000 1.005 188 N HN 0.656 nan 8.380 nan 0.000 0.550 189 K N -0.045 120.065 120.400 -0.483 0.000 2.259 189 K HA 0.399 4.752 4.320 0.055 0.000 0.252 189 K C -0.539 175.894 176.600 -0.278 0.000 0.936 189 K CA -0.605 55.545 56.287 -0.227 0.000 0.810 189 K CB 1.197 33.626 32.500 -0.117 0.000 1.143 189 K HN -0.013 nan 8.250 nan 0.000 0.427 190 Y N 1.143 121.480 120.300 0.062 0.000 2.335 190 Y HA 0.130 4.709 4.550 0.049 0.000 0.323 190 Y C 0.530 176.464 175.900 0.057 0.000 1.224 190 Y CA -0.329 57.842 58.100 0.119 0.000 1.241 190 Y CB 1.050 39.605 38.460 0.159 0.000 1.235 190 Y HN 0.352 nan 8.280 nan 0.000 0.492 191 E N 2.635 122.977 120.200 0.238 0.000 2.156 191 E HA 0.462 4.845 4.350 0.055 0.000 0.279 191 E C -0.889 175.819 176.600 0.180 0.000 0.965 191 E CA -0.530 55.968 56.400 0.164 0.000 0.789 191 E CB 1.696 31.455 29.700 0.099 0.000 1.098 191 E HN 0.444 nan 8.360 nan 0.000 0.397 192 V N -0.612 119.394 119.914 0.154 0.000 2.962 192 V HA 0.590 4.743 4.120 0.055 0.000 0.313 192 V C -0.746 175.431 176.094 0.138 0.000 1.099 192 V CA -1.042 61.333 62.300 0.125 0.000 0.971 192 V CB 2.613 34.488 31.823 0.086 0.000 1.028 192 V HN 0.305 nan 8.190 nan 0.000 0.430 193 D N 2.372 122.841 120.400 0.114 0.000 2.256 193 D HA 0.343 5.016 4.640 0.055 0.000 0.240 193 D C -0.794 175.583 176.300 0.129 0.000 1.062 193 D CA 0.167 54.236 54.000 0.115 0.000 0.832 193 D CB 1.866 42.712 40.800 0.077 0.000 1.135 193 D HN 0.861 nan 8.370 nan 0.000 0.484 194 D N 1.591 122.093 120.400 0.169 0.000 2.450 194 D HA -0.035 4.638 4.640 0.055 0.000 0.247 194 D C 1.264 177.622 176.300 0.096 0.000 1.162 194 D CA -0.263 53.822 54.000 0.141 0.000 0.879 194 D CB 0.685 41.599 40.800 0.190 0.000 1.163 194 D HN 0.452 nan 8.370 nan 0.000 0.472 195 I N 0.240 120.861 120.570 0.085 0.000 3.646 195 I HA 0.131 4.334 4.170 0.055 0.000 0.301 195 I C 0.556 176.705 176.117 0.054 0.000 1.276 195 I CA -0.373 60.969 61.300 0.071 0.000 1.254 195 I CB -0.201 37.847 38.000 0.080 0.000 1.020 195 I HN 0.073 nan 8.210 nan 0.000 0.473 196 D N 2.606 123.036 120.400 0.050 0.000 2.443 196 D HA 0.013 4.686 4.640 0.055 0.000 0.234 196 D C 1.641 177.960 176.300 0.031 0.000 1.172 196 D CA 1.050 55.072 54.000 0.037 0.000 0.878 196 D CB 1.201 42.024 40.800 0.038 0.000 1.204 196 D HN 0.449 nan 8.370 nan 0.000 0.453 197 E N 2.163 122.378 120.200 0.025 0.000 2.160 197 E HA -0.216 4.167 4.350 0.055 0.000 0.195 197 E C 1.871 178.482 176.600 0.019 0.000 0.991 197 E CA 2.177 58.589 56.400 0.021 0.000 0.810 197 E CB -1.160 28.550 29.700 0.017 0.000 0.742 197 E HN 0.716 nan 8.360 nan 0.000 0.466 198 E N -0.221 119.990 120.200 0.018 0.000 2.338 198 E HA 0.358 4.741 4.350 0.055 0.000 0.197 198 E C 1.461 178.070 176.600 0.015 0.000 1.007 198 E CA 1.450 57.859 56.400 0.015 0.000 0.849 198 E CB -0.600 29.108 29.700 0.014 0.000 0.774 198 E HN 1.675 nan 8.360 nan 0.000 0.506 199 G N -2.657 106.155 108.800 0.020 0.000 2.381 199 G HA2 0.504 4.497 3.960 0.055 0.000 0.672 199 G HA3 0.504 4.497 3.960 0.055 0.000 0.672 199 G C -0.136 174.779 174.900 0.025 0.000 1.324 199 G CA 0.123 45.234 45.100 0.020 0.000 0.975 199 G HN 1.046 nan 8.290 nan 0.000 0.593 200 K N -0.306 120.108 120.400 0.024 0.000 2.185 200 K HA 0.828 5.181 4.320 0.055 0.000 0.271 200 K C 0.209 176.819 176.600 0.017 0.000 1.013 200 K CA 0.496 56.802 56.287 0.031 0.000 0.943 200 K CB 1.365 33.884 32.500 0.032 0.000 0.998 200 K HN 1.028 nan 8.250 nan 0.000 0.468 201 E N 0.886 121.100 120.200 0.024 0.000 2.234 201 E HA 0.444 4.828 4.350 0.055 0.000 0.266 201 E C -0.970 175.587 176.600 -0.071 0.000 0.877 201 E CA -0.980 55.397 56.400 -0.039 0.000 0.758 201 E CB 1.403 31.083 29.700 -0.033 0.000 1.170 201 E HN 0.509 nan 8.360 nan 0.000 0.415 202 R N 2.921 123.332 120.500 -0.149 0.000 2.357 202 R HA 0.301 4.674 4.340 0.055 0.000 0.296 202 R C -1.176 174.938 176.300 -0.311 0.000 1.052 202 R CA -0.014 56.019 56.100 -0.112 0.000 0.988 202 R CB 0.590 30.853 30.300 -0.063 0.000 1.025 202 R HN 0.542 nan 8.270 nan 0.000 0.469 203 H N 1.878 120.960 119.070 0.020 0.000 2.717 203 H HA 0.348 4.937 4.556 0.055 0.000 0.366 203 H C -0.692 174.654 175.328 0.029 0.000 1.132 203 H CA -0.841 55.215 56.048 0.014 0.000 1.180 203 H CB 2.382 32.147 29.762 0.005 0.000 1.678 203 H HN 0.552 nan 8.280 nan 0.000 0.537 204 T N 4.225 118.861 114.554 0.136 0.000 2.770 204 T HA 0.496 4.879 4.350 0.055 0.000 0.283 204 T C 0.117 174.875 174.700 0.096 0.000 0.988 204 T CA -0.604 61.554 62.100 0.097 0.000 0.957 204 T CB 0.431 69.325 68.868 0.043 0.000 0.930 204 T HN 0.232 nan 8.240 nan 0.000 0.443 205 L N 2.605 123.899 121.223 0.119 0.000 2.431 205 L HA 0.495 4.868 4.340 0.055 0.000 0.266 205 L C 0.585 177.538 176.870 0.138 0.000 0.978 205 L CA -1.187 53.715 54.840 0.104 0.000 0.822 205 L CB 2.279 44.392 42.059 0.091 0.000 1.310 205 L HN 0.693 nan 8.230 nan 0.000 0.409 206 S N 0.852 116.605 115.700 0.090 0.000 2.563 206 S HA 0.025 4.529 4.470 0.055 0.000 0.284 206 S C 1.213 175.938 174.600 0.209 0.000 1.331 206 S CA -0.317 57.947 58.200 0.106 0.000 1.047 206 S CB 0.632 63.870 63.200 0.064 0.000 0.859 206 S HN 0.825 nan 8.310 nan 0.000 0.514 207 R N 1.127 121.783 120.500 0.261 0.000 2.170 207 R HA -0.165 4.208 4.340 0.055 0.000 0.242 207 R C 2.269 178.717 176.300 0.246 0.000 1.145 207 R CA 1.334 57.660 56.100 0.376 0.000 0.984 207 R CB -1.273 29.227 30.300 0.333 0.000 0.869 207 R HN 0.706 nan 8.270 nan 0.000 0.455 208 R N 2.080 122.680 120.500 0.167 0.000 2.193 208 R HA -0.001 4.373 4.340 0.055 0.000 0.229 208 R C 1.911 178.305 176.300 0.156 0.000 1.110 208 R CA 1.686 57.869 56.100 0.138 0.000 0.988 208 R CB -1.009 29.348 30.300 0.094 0.000 0.871 208 R HN 0.471 nan 8.270 nan 0.000 0.458 209 R N -0.492 120.078 120.500 0.117 0.000 2.427 209 R HA 0.275 4.648 4.340 0.055 0.000 0.262 209 R C -0.764 175.603 176.300 0.111 0.000 0.943 209 R CA -0.005 56.105 56.100 0.018 0.000 1.081 209 R CB 0.771 31.006 30.300 -0.107 0.000 1.166 209 R HN 0.230 nan 8.270 nan 0.000 0.534 210 V N 1.877 121.910 119.914 0.199 0.000 2.483 210 V HA 0.385 4.538 4.120 0.055 0.000 0.297 210 V C -0.456 175.708 176.094 0.117 0.000 1.027 210 V CA -0.701 61.669 62.300 0.117 0.000 0.855 210 V CB 2.215 33.977 31.823 -0.102 0.000 0.995 210 V HN 0.115 nan 8.190 nan 0.000 0.424 211 I N 7.049 127.659 120.570 0.066 0.000 2.354 211 I HA 0.394 4.597 4.170 0.055 0.000 0.286 211 I C -2.439 173.620 176.117 -0.098 0.000 1.007 211 I CA -2.074 59.186 61.300 -0.067 0.000 1.167 211 I CB 2.194 40.039 38.000 -0.258 0.000 1.320 211 I HN 0.400 nan 8.210 nan 0.000 0.458 212 P HA 0.133 nan 4.420 nan 0.000 0.268 212 P C -0.391 176.861 177.300 -0.080 0.000 1.204 212 P CA -0.070 63.004 63.100 -0.043 0.000 0.768 212 P CB 0.498 32.199 31.700 0.001 0.000 0.842 213 L N 4.893 126.085 121.223 -0.051 0.000 2.453 213 L HA 0.290 4.663 4.340 0.055 0.000 0.261 213 L C -1.785 175.056 176.870 -0.048 0.000 1.179 213 L CA -2.038 52.781 54.840 -0.035 0.000 0.813 213 L CB -0.232 41.837 42.059 0.017 0.000 1.110 213 L HN 0.218 nan 8.230 nan 0.000 0.466 214 P HA 0.033 nan 4.420 nan 0.000 0.267 214 P C -0.531 176.730 177.300 -0.066 0.000 1.200 214 P CA -0.008 63.081 63.100 -0.018 0.000 0.772 214 P CB 0.520 32.242 31.700 0.037 0.000 0.855 215 Q N 0.112 119.849 119.800 -0.106 0.000 2.352 215 Q HA 0.124 4.498 4.340 0.055 0.000 0.212 215 Q C -0.181 175.565 176.000 -0.425 0.000 0.888 215 Q CA 0.490 56.082 55.803 -0.352 0.000 0.934 215 Q CB 0.484 28.839 28.738 -0.639 0.000 1.093 215 Q HN 0.569 nan 8.270 nan 0.000 0.523 216 W N 2.021 123.320 121.300 -0.001 0.000 2.936 216 W HA 0.344 5.028 4.660 0.039 0.000 0.338 216 W C -0.526 176.009 176.519 0.027 0.000 1.121 216 W CA -1.015 56.361 57.345 0.050 0.000 1.209 216 W CB 1.187 30.729 29.460 0.136 0.000 1.420 216 W HN -0.163 nan 8.180 nan 0.000 0.516 217 K N 1.098 121.664 120.400 0.277 0.000 2.205 217 K HA 0.708 5.061 4.320 0.055 0.000 0.279 217 K C -0.053 176.654 176.600 0.179 0.000 1.027 217 K CA -0.549 55.838 56.287 0.167 0.000 0.932 217 K CB 1.455 34.010 32.500 0.092 0.000 1.032 217 K HN 0.344 nan 8.250 nan 0.000 0.466 218 A N 2.759 125.638 122.820 0.098 0.000 2.363 218 A HA 0.095 4.448 4.320 0.055 0.000 0.270 218 A C -0.297 177.310 177.584 0.038 0.000 1.121 218 A CA -0.698 51.382 52.037 0.072 0.000 0.800 218 A CB 0.184 19.185 19.000 0.001 0.000 1.052 218 A HN 0.836 nan 8.150 nan 0.000 0.493 219 N N 2.805 121.535 118.700 0.049 0.000 2.406 219 N HA 0.264 5.037 4.740 0.055 0.000 0.251 219 N C -1.939 173.564 175.510 -0.011 0.000 1.069 219 N CA -2.272 50.783 53.050 0.009 0.000 0.947 219 N CB 1.264 39.754 38.487 0.004 0.000 1.111 219 N HN 0.203 nan 8.380 nan 0.000 0.497 220 P HA -0.100 nan 4.420 nan 0.000 0.221 220 P C 0.334 177.616 177.300 -0.030 0.000 1.145 220 P CA 1.253 64.329 63.100 -0.040 0.000 0.795 220 P CB 0.406 32.071 31.700 -0.058 0.000 0.775 221 E N -1.087 119.096 120.200 -0.027 0.000 2.358 221 E HA -0.055 4.328 4.350 0.055 0.000 0.195 221 E C 1.528 178.115 176.600 -0.023 0.000 1.010 221 E CA 1.547 57.931 56.400 -0.026 0.000 0.856 221 E CB -0.167 29.517 29.700 -0.027 0.000 0.795 221 E HN 0.424 nan 8.360 nan 0.000 0.504 222 T N -3.284 111.259 114.554 -0.019 0.000 2.989 222 T HA 0.074 4.457 4.350 0.055 0.000 0.250 222 T C 0.645 175.346 174.700 0.001 0.000 0.981 222 T CA -0.254 61.837 62.100 -0.015 0.000 0.980 222 T CB 0.403 69.254 68.868 -0.028 0.000 1.133 222 T HN -0.156 nan 8.240 nan 0.000 0.489 223 D N 2.542 122.948 120.400 0.010 0.000 2.861 223 D HA 0.220 4.893 4.640 0.055 0.000 0.357 223 D C -1.966 174.326 176.300 -0.013 0.000 1.250 223 D CA -1.132 52.877 54.000 0.014 0.000 0.802 223 D CB 1.624 42.463 40.800 0.066 0.000 1.141 223 D HN 0.281 nan 8.370 nan 0.000 0.489 224 P HA -0.169 nan 4.420 nan 0.000 0.222 224 P C 1.403 178.682 177.300 -0.035 0.000 1.147 224 P CA 1.029 64.112 63.100 -0.029 0.000 0.790 224 P CB 0.338 32.023 31.700 -0.024 0.000 0.780 225 E N 0.700 120.877 120.200 -0.038 0.000 2.418 225 E HA -0.071 4.312 4.350 0.055 0.000 0.197 225 E C 1.351 177.900 176.600 -0.084 0.000 1.026 225 E CA 0.861 57.231 56.400 -0.050 0.000 0.862 225 E CB -0.846 28.826 29.700 -0.045 0.000 0.799 225 E HN 0.167 nan 8.360 nan 0.000 0.518 226 A N 1.176 123.939 122.820 -0.094 0.000 2.370 226 A HA 0.345 4.699 4.320 0.055 0.000 0.238 226 A C 0.633 178.111 177.584 -0.177 0.000 1.289 226 A CA -0.280 51.668 52.037 -0.148 0.000 0.885 226 A CB -0.240 18.679 19.000 -0.135 0.000 0.961 226 A HN 0.158 nan 8.150 nan 0.000 0.499 227 L N -0.643 120.505 121.223 -0.124 0.000 2.342 227 L HA 0.538 4.912 4.340 0.055 0.000 0.271 227 L C -0.690 176.162 176.870 -0.031 0.000 1.008 227 L CA -1.069 53.743 54.840 -0.046 0.000 0.818 227 L CB 1.468 43.538 42.059 0.018 0.000 1.296 227 L HN 0.189 nan 8.230 nan 0.000 0.427 228 F N 1.333 121.417 119.950 0.224 0.000 2.529 228 F HA 0.123 4.683 4.527 0.054 0.000 0.365 228 F C 0.860 176.737 175.800 0.129 0.000 1.102 228 F CA -0.091 57.962 58.000 0.088 0.000 1.271 228 F CB 0.229 39.171 39.000 -0.095 0.000 1.120 228 F HN 0.389 nan 8.300 nan 0.000 0.579 229 Q N 1.964 121.905 119.800 0.235 0.000 2.212 229 Q HA 0.174 4.547 4.340 0.055 0.000 0.238 229 Q C -0.052 176.004 176.000 0.093 0.000 0.955 229 Q CA -0.995 54.889 55.803 0.134 0.000 0.906 229 Q CB 1.013 29.795 28.738 0.074 0.000 1.215 229 Q HN 0.525 nan 8.270 nan 0.000 0.478 230 K N 1.141 121.571 120.400 0.049 0.000 2.530 230 K HA -0.200 4.153 4.320 0.055 0.000 0.280 230 K C 0.161 176.757 176.600 -0.007 0.000 1.004 230 K CA 1.050 57.340 56.287 0.005 0.000 1.071 230 K CB 0.146 32.627 32.500 -0.032 0.000 0.876 230 K HN 0.766 nan 8.250 nan 0.000 0.487 231 E N 1.095 121.279 120.200 -0.026 0.000 4.129 231 E HA -0.296 4.088 4.350 0.055 0.000 0.354 231 E C -0.596 175.977 176.600 -0.045 0.000 0.673 231 E CA 1.028 57.402 56.400 -0.044 0.000 1.347 231 E CB -0.602 29.073 29.700 -0.041 0.000 1.722 231 E HN 0.816 nan 8.360 nan 0.000 0.410 232 Q N 1.199 120.976 119.800 -0.038 0.000 2.352 232 Q HA 0.271 4.644 4.340 0.055 0.000 0.260 232 Q C -0.371 175.548 176.000 -0.135 0.000 0.976 232 Q CA -0.269 55.497 55.803 -0.062 0.000 0.881 232 Q CB 0.658 29.384 28.738 -0.020 0.000 1.235 232 Q HN 0.241 nan 8.270 nan 0.000 0.419 233 L N 5.758 126.906 121.223 -0.126 0.000 2.367 233 L HA 0.344 4.717 4.340 0.055 0.000 0.275 233 L C -0.903 175.802 176.870 -0.275 0.000 1.129 233 L CA 0.179 54.931 54.840 -0.146 0.000 0.839 233 L CB 0.940 42.953 42.059 -0.078 0.000 1.133 233 L HN 0.515 nan 8.230 nan 0.000 0.453 234 V N 2.897 122.620 119.914 -0.318 0.000 3.160 234 V HA 0.599 4.752 4.120 0.055 0.000 0.310 234 V C -0.705 175.215 176.094 -0.290 0.000 1.181 234 V CA -1.155 60.871 62.300 -0.456 0.000 1.047 234 V CB 1.872 33.273 31.823 -0.703 0.000 1.068 234 V HN 0.646 nan 8.190 nan 0.000 0.441 235 L N 2.072 123.114 121.223 -0.301 0.000 2.295 235 L HA 0.908 5.281 4.340 0.055 0.000 0.285 235 L C 0.199 177.108 176.870 0.064 0.000 1.035 235 L CA -0.338 54.417 54.840 -0.142 0.000 0.806 235 L CB 1.505 43.340 42.059 -0.372 0.000 1.214 235 L HN 1.080 nan 8.230 nan 0.000 0.426 236 A N 3.455 126.449 122.820 0.290 0.000 2.449 236 A HA 0.639 4.993 4.320 0.055 0.000 0.302 236 A C -1.172 176.714 177.584 0.503 0.000 1.048 236 A CA -0.629 51.637 52.037 0.383 0.000 0.708 236 A CB 1.598 20.643 19.000 0.076 0.000 1.274 236 A HN 0.576 nan 8.150 nan 0.000 0.410 237 L N 1.845 123.179 121.223 0.185 0.000 2.462 237 L HA 0.318 4.691 4.340 0.055 0.000 0.272 237 L C -0.559 176.390 176.870 0.132 0.000 1.166 237 L CA 0.322 55.033 54.840 -0.215 0.000 0.880 237 L CB 0.007 41.686 42.059 -0.632 0.000 1.142 237 L HN 0.649 nan 8.230 nan 0.000 0.473 238 Y N 7.166 127.424 120.300 -0.070 0.000 2.308 238 Y HA 0.431 5.014 4.550 0.055 0.000 0.329 238 Y C -2.005 173.771 175.900 -0.206 0.000 1.111 238 Y CA -2.380 55.544 58.100 -0.292 0.000 1.179 238 Y CB 0.777 38.959 38.460 -0.463 0.000 1.201 238 Y HN 0.590 nan 8.280 nan 0.000 0.483 239 P HA -0.074 nan 4.420 nan 0.000 0.262 239 P C -0.832 176.364 177.300 -0.173 0.000 1.182 239 P CA 0.872 63.770 63.100 -0.337 0.000 0.761 239 P CB 0.379 31.823 31.700 -0.428 0.000 0.795 240 Q N -1.611 118.129 119.800 -0.099 0.000 2.494 240 Q HA -0.166 4.207 4.340 0.055 0.000 0.266 240 Q C 0.281 176.275 176.000 -0.010 0.000 1.053 240 Q CA 1.709 57.485 55.803 -0.045 0.000 1.029 240 Q CB -2.658 26.061 28.738 -0.031 0.000 1.423 240 Q HN 0.744 nan 8.270 nan 0.000 0.516 241 T N -4.855 109.689 114.554 -0.017 0.000 2.864 241 T HA 0.659 5.042 4.350 0.055 0.000 0.289 241 T C 0.674 175.328 174.700 -0.078 0.000 1.082 241 T CA 0.035 62.139 62.100 0.006 0.000 1.009 241 T CB 2.136 71.074 68.868 0.117 0.000 1.234 241 T HN 0.137 nan 8.240 nan 0.000 0.526 242 T N -1.463 113.051 114.554 -0.067 0.000 3.269 242 T HA 0.451 4.834 4.350 0.055 0.000 0.269 242 T C 0.069 174.686 174.700 -0.138 0.000 0.993 242 T CA -0.563 61.465 62.100 -0.120 0.000 0.909 242 T CB -1.257 67.585 68.868 -0.043 0.000 1.115 242 T HN 0.668 nan 8.240 nan 0.000 0.543 243 C N 0.805 120.008 119.300 -0.163 0.000 2.707 243 C HA 0.770 5.263 4.460 0.055 0.000 0.313 243 C C -0.629 174.152 174.990 -0.349 0.000 1.209 243 C CA -1.115 57.782 59.018 -0.202 0.000 1.635 243 C CB 0.891 28.496 27.740 -0.226 0.000 2.206 243 C HN 0.603 nan 8.230 nan 0.000 0.485 244 F N 1.408 121.248 119.950 -0.184 0.000 2.422 244 F HA 0.635 5.198 4.527 0.059 0.000 0.333 244 F C -0.110 175.538 175.800 -0.254 0.000 1.095 244 F CA -0.188 57.774 58.000 -0.063 0.000 1.038 244 F CB 0.785 39.772 39.000 -0.022 0.000 1.156 244 F HN 0.489 nan 8.300 nan 0.000 0.483 245 Y N 0.357 120.883 120.300 0.376 0.000 2.581 245 Y HA 0.503 5.087 4.550 0.057 0.000 0.345 245 Y C -0.102 175.969 175.900 0.284 0.000 1.036 245 Y CA -1.545 56.737 58.100 0.304 0.000 1.042 245 Y CB 1.511 40.117 38.460 0.244 0.000 1.289 245 Y HN 0.347 nan 8.280 nan 0.000 0.471 246 R N 1.427 122.132 120.500 0.342 0.000 2.570 246 R HA 0.601 4.975 4.340 0.055 0.000 0.277 246 R C -0.690 175.702 176.300 0.153 0.000 1.039 246 R CA 0.084 56.285 56.100 0.169 0.000 1.065 246 R CB 0.293 30.669 30.300 0.127 0.000 0.964 246 R HN 0.721 nan 8.270 nan 0.000 0.428 247 A N 3.396 126.204 122.820 -0.021 0.000 2.606 247 A HA 0.533 4.886 4.320 0.055 0.000 0.293 247 A C -1.210 176.313 177.584 -0.101 0.000 1.082 247 A CA -0.801 51.153 52.037 -0.138 0.000 0.685 247 A CB 1.369 20.004 19.000 -0.609 0.000 1.284 247 A HN 0.548 nan 8.150 nan 0.000 0.408 248 L N 2.264 123.458 121.223 -0.048 0.000 2.309 248 L HA 0.406 4.779 4.340 0.055 0.000 0.282 248 L C -0.287 176.519 176.870 -0.106 0.000 1.036 248 L CA -0.950 53.836 54.840 -0.090 0.000 0.806 248 L CB 1.291 43.286 42.059 -0.107 0.000 1.220 248 L HN 0.514 nan 8.230 nan 0.000 0.429 249 I N 3.291 123.794 120.570 -0.111 0.000 2.668 249 I HA -0.128 4.076 4.170 0.055 0.000 0.285 249 I C 1.415 177.554 176.117 0.035 0.000 1.168 249 I CA 0.637 61.912 61.300 -0.042 0.000 1.424 249 I CB 0.188 38.181 38.000 -0.013 0.000 1.377 249 I HN 0.780 nan 8.210 nan 0.000 0.560 250 H N 6.653 125.716 119.070 -0.012 0.000 2.370 250 H HA 0.300 4.889 4.556 0.055 0.000 0.304 250 H C 0.023 175.371 175.328 0.033 0.000 1.055 250 H CA 0.874 56.920 56.048 -0.003 0.000 1.373 250 H CB 1.112 30.874 29.762 0.001 0.000 1.423 250 H HN 0.682 nan 8.280 nan 0.000 0.533 251 A N 1.761 124.568 122.820 -0.022 0.000 2.513 251 A HA 0.438 4.791 4.320 0.055 0.000 0.296 251 A C -2.835 174.821 177.584 0.121 0.000 1.052 251 A CA -1.428 50.581 52.037 -0.047 0.000 0.714 251 A CB 1.835 20.744 19.000 -0.152 0.000 1.279 251 A HN 0.121 nan 8.150 nan 0.000 0.397 252 P HA 0.368 nan 4.420 nan 0.000 0.274 252 P C -2.691 174.549 177.300 -0.099 0.000 1.231 252 P CA -1.212 61.919 63.100 0.051 0.000 0.790 252 P CB 0.017 31.766 31.700 0.082 0.000 0.951 253 P HA 0.092 nan 4.420 nan 0.000 0.269 253 P C 0.327 177.562 177.300 -0.109 0.000 1.209 253 P CA 0.185 63.186 63.100 -0.165 0.000 0.776 253 P CB 0.730 32.297 31.700 -0.221 0.000 0.876 254 Q N 1.033 120.791 119.800 -0.070 0.000 2.352 254 Q HA 0.138 4.511 4.340 0.055 0.000 0.212 254 Q C 0.504 176.476 176.000 -0.047 0.000 0.888 254 Q CA 0.633 56.405 55.803 -0.052 0.000 0.934 254 Q CB 0.679 29.395 28.738 -0.038 0.000 1.093 254 Q HN 0.554 nan 8.270 nan 0.000 0.523 255 R N 0.436 120.905 120.500 -0.052 0.000 2.744 255 R HA 0.280 4.654 4.340 0.055 0.000 0.279 255 R C -1.990 174.279 176.300 -0.051 0.000 0.977 255 R CA -1.788 54.286 56.100 -0.043 0.000 0.906 255 R CB 1.395 31.675 30.300 -0.034 0.000 1.197 255 R HN -0.228 nan 8.270 nan 0.000 0.463 256 P HA -0.200 nan 4.420 nan 0.000 0.223 256 P C 0.575 177.852 177.300 -0.038 0.000 1.151 256 P CA 1.211 64.289 63.100 -0.037 0.000 0.787 256 P CB 0.384 32.072 31.700 -0.022 0.000 0.788 257 Q N -0.633 119.145 119.800 -0.036 0.000 2.451 257 Q HA 0.034 4.407 4.340 0.055 0.000 0.206 257 Q C -0.244 175.731 176.000 -0.042 0.000 0.947 257 Q CA 0.698 56.479 55.803 -0.036 0.000 0.937 257 Q CB -0.446 28.274 28.738 -0.030 0.000 1.025 257 Q HN 0.218 nan 8.270 nan 0.000 0.511 258 D N 1.432 121.802 120.400 -0.050 0.000 2.268 258 D HA 0.328 5.002 4.640 0.055 0.000 0.249 258 D C -0.486 175.770 176.300 -0.073 0.000 1.008 258 D CA -0.369 53.600 54.000 -0.050 0.000 0.939 258 D CB 1.311 42.082 40.800 -0.048 0.000 1.170 258 D HN -0.018 nan 8.370 nan 0.000 0.468 259 D N -0.272 120.100 120.400 -0.046 0.000 2.487 259 D HA 0.210 4.883 4.640 0.055 0.000 0.262 259 D C -0.115 176.152 176.300 -0.054 0.000 1.130 259 D CA -0.332 53.644 54.000 -0.039 0.000 1.038 259 D CB 0.402 41.233 40.800 0.052 0.000 1.142 259 D HN 0.234 nan 8.370 nan 0.000 0.575 260 Y N 0.403 120.749 120.300 0.076 0.000 2.397 260 Y HA 0.160 4.743 4.550 0.054 0.000 0.335 260 Y C 1.218 177.168 175.900 0.083 0.000 1.213 260 Y CA -0.030 58.118 58.100 0.080 0.000 1.391 260 Y CB 0.639 39.154 38.460 0.092 0.000 1.293 260 Y HN 0.083 nan 8.280 nan 0.000 0.557 261 S N 2.136 118.005 115.700 0.282 0.000 2.501 261 S HA 0.820 5.323 4.470 0.055 0.000 0.301 261 S C -0.728 174.004 174.600 0.221 0.000 1.096 261 S CA -0.740 57.605 58.200 0.241 0.000 1.063 261 S CB 1.287 64.662 63.200 0.292 0.000 1.042 261 S HN 0.742 nan 8.310 nan 0.000 0.494 262 V N 0.508 120.483 119.914 0.100 0.000 3.078 262 V HA 0.710 4.864 4.120 0.055 0.000 0.311 262 V C -1.209 174.861 176.094 -0.040 0.000 1.138 262 V CA -1.299 60.982 62.300 -0.031 0.000 1.007 262 V CB 1.536 33.201 31.823 -0.264 0.000 1.045 262 V HN 0.941 nan 8.190 nan 0.000 0.432 263 L N 3.084 124.284 121.223 -0.039 0.000 2.294 263 L HA 0.554 4.927 4.340 0.055 0.000 0.283 263 L C -0.787 176.188 176.870 0.175 0.000 1.015 263 L CA -0.182 54.720 54.840 0.103 0.000 0.831 263 L CB 1.180 43.290 42.059 0.085 0.000 1.217 263 L HN 0.586 nan 8.230 nan 0.000 0.420 264 F N 1.468 121.575 119.950 0.263 0.000 2.429 264 F HA 0.136 4.696 4.527 0.055 0.000 0.348 264 F C 1.212 177.098 175.800 0.144 0.000 1.109 264 F CA -0.198 57.937 58.000 0.225 0.000 1.232 264 F CB 0.614 39.753 39.000 0.231 0.000 1.157 264 F HN 0.443 nan 8.300 nan 0.000 0.564 265 E N 2.016 122.317 120.200 0.168 0.000 2.452 265 E HA 0.001 4.384 4.350 0.055 0.000 0.261 265 E C -0.822 175.707 176.600 -0.119 0.000 0.987 265 E CA 0.465 56.738 56.400 -0.211 0.000 0.926 265 E CB 0.401 30.013 29.700 -0.146 0.000 0.934 265 E HN 0.342 nan 8.360 nan 0.000 0.452 266 D N 1.847 122.122 120.400 -0.208 0.000 2.470 266 D HA 0.014 4.687 4.640 0.055 0.000 0.233 266 D C 0.323 176.474 176.300 -0.249 0.000 1.372 266 D CA -0.307 53.563 54.000 -0.216 0.000 0.994 266 D CB 1.055 41.759 40.800 -0.160 0.000 1.377 266 D HN 0.409 nan 8.370 nan 0.000 0.586 267 T N -0.585 113.828 114.554 -0.235 0.000 3.160 267 T HA -0.080 4.304 4.350 0.055 0.000 0.257 267 T C 1.622 176.202 174.700 -0.201 0.000 1.147 267 T CA 0.976 62.969 62.100 -0.178 0.000 1.064 267 T CB -0.098 68.691 68.868 -0.131 0.000 0.949 267 T HN 0.218 nan 8.240 nan 0.000 0.526 268 S N -0.290 115.198 115.700 -0.353 0.000 2.515 268 S HA 0.086 4.589 4.470 0.055 0.000 0.231 268 S C -0.084 174.339 174.600 -0.296 0.000 0.987 268 S CA -0.430 57.543 58.200 -0.378 0.000 0.936 268 S CB -0.649 62.243 63.200 -0.514 0.000 0.766 268 S HN 0.543 nan 8.310 nan 0.000 0.528 269 Y N 0.524 120.802 120.300 -0.035 0.000 2.387 269 Y HA 0.769 5.352 4.550 0.055 0.000 0.336 269 Y C 1.367 177.263 175.900 -0.007 0.000 1.067 269 Y CA -1.566 56.527 58.100 -0.012 0.000 1.114 269 Y CB 0.932 39.395 38.460 0.004 0.000 1.208 269 Y HN 0.058 nan 8.280 nan 0.000 0.458 270 A N 1.309 124.235 122.820 0.177 0.000 1.908 270 A HA -0.228 4.125 4.320 0.055 0.000 0.218 270 A C 1.623 179.268 177.584 0.102 0.000 1.181 270 A CA 2.216 54.313 52.037 0.101 0.000 0.627 270 A CB -0.618 18.428 19.000 0.077 0.000 0.818 270 A HN 0.833 nan 8.150 nan 0.000 0.445 271 D N -2.352 118.129 120.400 0.135 0.000 2.340 271 D HA 0.266 4.940 4.640 0.055 0.000 0.220 271 D C 1.157 177.583 176.300 0.211 0.000 1.039 271 D CA 0.997 55.092 54.000 0.157 0.000 0.866 271 D CB -0.536 40.354 40.800 0.150 0.000 0.913 271 D HN 0.855 nan 8.370 nan 0.000 0.523 272 G N -0.768 108.109 108.800 0.129 0.000 2.179 272 G HA2 -0.271 3.722 3.960 0.055 0.000 0.260 272 G HA3 -0.271 3.722 3.960 0.055 0.000 0.260 272 G C -0.320 174.360 174.900 -0.367 0.000 0.977 272 G CA 0.419 45.467 45.100 -0.087 0.000 0.641 272 G HN 0.412 nan 8.290 nan 0.000 0.533 273 Y N 0.694 121.111 120.300 0.194 0.000 2.492 273 Y HA 0.600 5.183 4.550 0.055 0.000 0.346 273 Y C 0.788 176.835 175.900 0.246 0.000 0.997 273 Y CA -0.403 57.812 58.100 0.192 0.000 1.025 273 Y CB 1.857 40.379 38.460 0.103 0.000 1.263 273 Y HN 0.426 nan 8.280 nan 0.000 0.454 274 S N 2.337 118.291 115.700 0.424 0.000 2.587 274 S HA 0.396 4.899 4.470 0.055 0.000 0.260 274 S C -2.576 172.112 174.600 0.147 0.000 1.353 274 S CA -1.035 57.365 58.200 0.333 0.000 0.995 274 S CB 0.444 63.899 63.200 0.425 0.000 0.912 274 S HN 0.342 nan 8.310 nan 0.000 0.568 275 P HA 0.276 nan 4.420 nan 0.000 0.271 275 P C -2.631 174.659 177.300 -0.017 0.000 1.244 275 P CA -1.299 61.782 63.100 -0.031 0.000 0.793 275 P CB -0.938 30.727 31.700 -0.059 0.000 0.984 276 P HA 0.141 nan 4.420 nan 0.000 0.267 276 P C -0.759 176.523 177.300 -0.030 0.000 1.209 276 P CA 0.818 63.808 63.100 -0.184 0.000 0.763 276 P CB 0.200 31.606 31.700 -0.490 0.000 0.816 277 L N 2.796 124.054 121.223 0.059 0.000 2.381 277 L HA 0.443 4.816 4.340 0.055 0.000 0.268 277 L C 0.446 177.391 176.870 0.124 0.000 0.997 277 L CA -1.011 53.891 54.840 0.102 0.000 0.818 277 L CB 2.230 44.403 42.059 0.191 0.000 1.310 277 L HN 0.226 nan 8.230 nan 0.000 0.416 278 N N 0.954 119.716 118.700 0.103 0.000 2.497 278 N HA 0.481 5.254 4.740 0.055 0.000 0.271 278 N C -1.357 174.247 175.510 0.157 0.000 1.142 278 N CA -0.144 52.978 53.050 0.121 0.000 0.965 278 N CB 1.045 39.579 38.487 0.079 0.000 1.077 278 N HN 0.296 nan 8.380 nan 0.000 0.462 279 V N 1.838 121.875 119.914 0.205 0.000 2.668 279 V HA 0.616 4.769 4.120 0.055 0.000 0.304 279 V C 0.001 176.271 176.094 0.294 0.000 1.071 279 V CA -1.263 61.186 62.300 0.248 0.000 0.894 279 V CB 1.266 33.247 31.823 0.263 0.000 1.008 279 V HN 0.874 nan 8.190 nan 0.000 0.425 280 A N 2.894 125.876 122.820 0.270 0.000 2.466 280 A HA 0.270 4.623 4.320 0.055 0.000 0.238 280 A C 1.161 178.921 177.584 0.293 0.000 1.074 280 A CA 0.093 52.263 52.037 0.221 0.000 0.774 280 A CB 0.174 19.268 19.000 0.158 0.000 1.015 280 A HN 0.958 nan 8.150 nan 0.000 0.498 281 Q N 0.343 120.288 119.800 0.242 0.000 2.197 281 Q HA -0.245 4.128 4.340 0.055 0.000 0.207 281 Q C 2.081 178.192 176.000 0.185 0.000 0.984 281 Q CA 1.881 57.871 55.803 0.311 0.000 0.869 281 Q CB -0.201 28.644 28.738 0.179 0.000 0.906 281 Q HN 0.810 nan 8.270 nan 0.000 0.426 282 R N 0.013 120.526 120.500 0.021 0.000 2.154 282 R HA -0.193 4.180 4.340 0.055 0.000 0.248 282 R C 0.394 176.560 176.300 -0.225 0.000 1.155 282 R CA 1.405 57.377 56.100 -0.214 0.000 0.979 282 R CB 0.081 30.090 30.300 -0.484 0.000 0.869 282 R HN 0.260 nan 8.270 nan 0.000 0.452 283 Y N -0.941 119.500 120.300 0.234 0.000 2.716 283 Y HA 0.326 4.909 4.550 0.056 0.000 0.260 283 Y C -0.831 175.271 175.900 0.336 0.000 1.141 283 Y CA -0.621 57.670 58.100 0.319 0.000 1.168 283 Y CB 1.225 39.806 38.460 0.201 0.000 1.189 283 Y HN -0.231 nan 8.280 nan 0.000 0.549 284 V N 1.735 121.851 119.914 0.337 0.000 2.483 284 V HA 0.662 4.815 4.120 0.055 0.000 0.297 284 V C -0.297 175.873 176.094 0.126 0.000 1.027 284 V CA -1.053 61.337 62.300 0.150 0.000 0.855 284 V CB 1.711 33.512 31.823 -0.037 0.000 0.995 284 V HN 0.015 nan 8.190 nan 0.000 0.424 285 V N 1.926 121.794 119.914 -0.077 0.000 3.102 285 V HA 1.021 5.175 4.120 0.055 0.000 0.312 285 V C 0.282 176.172 176.094 -0.339 0.000 1.135 285 V CA -1.004 61.236 62.300 -0.101 0.000 1.022 285 V CB 1.826 33.513 31.823 -0.227 0.000 1.056 285 V HN 1.071 nan 8.190 nan 0.000 0.436 286 A N 0.785 123.503 122.820 -0.170 0.000 2.483 286 A HA 0.521 4.874 4.320 0.055 0.000 0.238 286 A C 0.494 177.886 177.584 -0.321 0.000 1.070 286 A CA 0.502 52.391 52.037 -0.247 0.000 0.770 286 A CB 0.140 19.129 19.000 -0.018 0.000 1.008 286 A HN 1.645 nan 8.150 nan 0.000 0.497 287 C N 0.000 119.125 119.300 -0.291 0.000 2.653 287 C HA 0.000 4.493 4.460 0.055 0.000 0.325 287 C CA 0.000 58.853 59.018 -0.275 0.000 1.963 287 C CB 0.000 27.619 27.740 -0.202 0.000 2.134 287 C HN 0.000 nan 8.230 nan 0.000 0.568