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 2drz_1_B DATA FIRST_RESID 131 DATA SEQUENCE PKFFYIKSEL NGKVLDIGGQ NPAPGSKIIT WDQKKGPTAV NQLWYTDQQG DATA SEQUENCE VIRSKLNDFA IDASHEQIET QPFDPNNPKR AWIVSGNTIA QLSDRDNVLG DATA SEQUENCE VIKSDKGASA HICAWKQHGG PNQKFIIESE 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 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P C 0.000 176.920 177.300 -0.634 0.000 1.155 131 P CA 0.000 62.833 63.100 -0.445 0.000 0.800 131 P CB 0.000 31.451 31.700 -0.416 0.000 0.726 132 K N 0.109 120.215 120.400 -0.490 0.000 2.159 132 K HA 0.650 4.969 4.320 -0.002 0.000 0.266 132 K C -0.764 175.594 176.600 -0.403 0.000 0.975 132 K CA -0.092 56.007 56.287 -0.315 0.000 0.865 132 K CB 0.546 33.030 32.500 -0.027 0.000 1.087 132 K HN 0.301 nan 8.250 nan 0.000 0.446 133 F N 3.169 123.204 119.950 0.141 0.000 2.492 133 F HA 0.559 5.085 4.527 -0.002 0.000 0.327 133 F C 0.199 176.095 175.800 0.159 0.000 1.079 133 F CA -0.890 57.137 58.000 0.045 0.000 0.967 133 F CB 0.964 39.920 39.000 -0.074 0.000 1.169 133 F HN 0.422 nan 8.300 nan 0.000 0.472 134 F N -0.571 119.545 119.950 0.277 0.000 2.686 134 F HA 0.705 5.234 4.527 0.004 0.000 0.311 134 F C -2.115 173.836 175.800 0.251 0.000 1.128 134 F CA -1.986 56.155 58.000 0.236 0.000 0.946 134 F CB 0.855 39.986 39.000 0.219 0.000 1.336 134 F HN 0.291 nan 8.300 nan 0.000 0.457 135 Y N 1.528 122.123 120.300 0.492 0.000 2.419 135 Y HA 0.695 5.242 4.550 -0.004 0.000 0.328 135 Y C -0.009 176.169 175.900 0.463 0.000 1.162 135 Y CA -1.047 57.311 58.100 0.430 0.000 1.174 135 Y CB 1.607 40.239 38.460 0.287 0.000 1.228 135 Y HN 0.479 nan 8.280 nan 0.000 0.473 136 I N 2.974 123.857 120.570 0.521 0.000 2.354 136 I HA 0.279 4.448 4.170 -0.002 0.000 0.286 136 I C -0.511 175.795 176.117 0.315 0.000 1.007 136 I CA -0.723 60.745 61.300 0.279 0.000 1.167 136 I CB 1.136 39.085 38.000 -0.084 0.000 1.320 136 I HN 0.425 nan 8.210 nan 0.000 0.458 137 K N 5.210 125.807 120.400 0.329 0.000 2.265 137 K HA 0.337 4.656 4.320 -0.002 0.000 0.267 137 K C -0.120 176.685 176.600 0.342 0.000 0.994 137 K CA -0.334 56.130 56.287 0.296 0.000 0.860 137 K CB 1.486 34.095 32.500 0.182 0.000 1.099 137 K HN 0.557 nan 8.250 nan 0.000 0.448 138 S N 3.269 119.156 115.700 0.310 0.000 2.533 138 S HA 0.031 4.499 4.470 -0.002 0.000 0.282 138 S C 0.697 175.258 174.600 -0.065 0.000 1.304 138 S CA -0.031 58.193 58.200 0.040 0.000 1.063 138 S CB 0.678 63.925 63.200 0.078 0.000 0.881 138 S HN 0.744 nan 8.310 nan 0.000 0.493 139 E N 3.151 123.235 120.200 -0.194 0.000 2.285 139 E HA -0.079 4.270 4.350 -0.002 0.000 0.194 139 E C 1.572 178.115 176.600 -0.094 0.000 0.997 139 E CA 0.366 56.698 56.400 -0.113 0.000 0.845 139 E CB -0.067 29.557 29.700 -0.127 0.000 0.782 139 E HN 0.661 nan 8.360 nan 0.000 0.491 140 L N 2.353 123.503 121.223 -0.122 0.000 1.994 140 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 140 L C 1.433 178.282 176.870 -0.035 0.000 1.071 140 L CA 2.035 56.833 54.840 -0.069 0.000 0.745 140 L CB -0.119 41.904 42.059 -0.060 0.000 0.892 140 L HN 0.173 nan 8.230 nan 0.000 0.431 141 N N -2.017 116.670 118.700 -0.022 0.000 2.159 141 N HA 0.201 4.940 4.740 -0.002 0.000 0.217 141 N C 1.143 176.647 175.510 -0.010 0.000 1.223 141 N CA 0.556 53.599 53.050 -0.013 0.000 0.896 141 N CB 0.219 38.704 38.487 -0.003 0.000 1.064 141 N HN 0.298 nan 8.380 nan 0.000 0.518 142 G N 0.175 108.975 108.800 -0.000 0.000 2.155 142 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.257 142 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.257 142 G C -0.241 174.673 174.900 0.024 0.000 0.983 142 G CA 0.685 45.789 45.100 0.007 0.000 0.676 142 G HN 0.501 nan 8.290 nan 0.000 0.528 143 K N -0.456 119.975 120.400 0.051 0.000 2.168 143 K HA 0.725 5.044 4.320 -0.002 0.000 0.239 143 K C 0.567 177.269 176.600 0.169 0.000 0.999 143 K CA -0.357 55.980 56.287 0.083 0.000 0.900 143 K CB 2.304 34.846 32.500 0.070 0.000 1.111 143 K HN 0.526 nan 8.250 nan 0.000 0.452 144 V N -1.445 118.606 119.914 0.229 0.000 2.850 144 V HA 0.420 4.538 4.120 -0.002 0.000 0.315 144 V C 0.045 176.344 176.094 0.342 0.000 1.064 144 V CA -1.252 61.234 62.300 0.309 0.000 0.979 144 V CB 0.967 33.019 31.823 0.382 0.000 1.039 144 V HN 0.562 nan 8.190 nan 0.000 0.452 145 L N 2.775 124.201 121.223 0.338 0.000 2.525 145 L HA 0.299 4.638 4.340 -0.002 0.000 0.278 145 L C -0.032 177.107 176.870 0.448 0.000 1.218 145 L CA 0.860 55.892 54.840 0.320 0.000 0.878 145 L CB 0.269 42.410 42.059 0.136 0.000 1.127 145 L HN 0.926 nan 8.230 nan 0.000 0.492 146 D N 3.767 124.383 120.400 0.359 0.000 2.990 146 D HA 0.196 4.835 4.640 -0.002 0.000 0.227 146 D C -0.715 175.671 176.300 0.143 0.000 1.249 146 D CA -0.551 53.594 54.000 0.242 0.000 0.891 146 D CB 1.925 42.866 40.800 0.235 0.000 1.647 146 D HN 0.105 nan 8.370 nan 0.000 0.530 147 I N 2.845 123.432 120.570 0.029 0.000 2.406 147 I HA 0.197 4.366 4.170 -0.002 0.000 0.293 147 I C 1.609 177.678 176.117 -0.079 0.000 1.101 147 I CA -0.219 61.071 61.300 -0.017 0.000 1.334 147 I CB -0.237 37.693 38.000 -0.117 0.000 1.421 147 I HN 0.418 nan 8.210 nan 0.000 0.513 148 G N 4.535 113.306 108.800 -0.048 0.000 2.224 148 G HA2 0.204 4.162 3.960 -0.002 0.000 0.239 148 G HA3 0.204 4.162 3.960 -0.002 0.000 0.239 148 G C 1.143 175.954 174.900 -0.149 0.000 1.240 148 G CA 0.212 45.246 45.100 -0.111 0.000 0.896 148 G HN 1.202 nan 8.290 nan 0.000 0.496 149 G N 1.441 110.101 108.800 -0.234 0.000 2.212 149 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.267 149 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.267 149 G C 0.830 175.627 174.900 -0.172 0.000 1.002 149 G CA 0.995 45.975 45.100 -0.200 0.000 0.729 149 G HN 1.545 nan 8.290 nan 0.000 0.517 150 Q N -2.210 117.478 119.800 -0.188 0.000 2.452 150 Q HA -0.255 4.083 4.340 -0.002 0.000 0.248 150 Q C 0.633 176.543 176.000 -0.151 0.000 0.874 150 Q CA 0.887 56.586 55.803 -0.173 0.000 1.208 150 Q CB -1.268 27.371 28.738 -0.164 0.000 1.569 150 Q HN 0.695 nan 8.270 nan 0.000 0.579 151 N N 1.646 120.270 118.700 -0.125 0.000 2.411 151 N HA -0.008 4.731 4.740 -0.002 0.000 0.265 151 N C -1.429 174.001 175.510 -0.133 0.000 1.266 151 N CA -0.787 52.201 53.050 -0.103 0.000 0.889 151 N CB 0.828 39.276 38.487 -0.064 0.000 1.069 151 N HN 0.103 nan 8.380 nan 0.000 0.476 152 P HA 0.123 nan 4.420 nan 0.000 0.261 152 P C -0.231 176.927 177.300 -0.238 0.000 1.268 152 P CA -0.001 62.950 63.100 -0.249 0.000 0.833 152 P CB 0.251 31.810 31.700 -0.235 0.000 1.231 153 A N 2.601 125.370 122.820 -0.085 0.000 2.366 153 A HA 0.452 4.771 4.320 -0.002 0.000 0.249 153 A C -2.120 175.562 177.584 0.162 0.000 1.084 153 A CA -1.384 50.672 52.037 0.031 0.000 0.794 153 A CB -0.821 18.201 19.000 0.037 0.000 1.034 153 A HN 0.068 nan 8.150 nan 0.000 0.491 154 P HA 0.254 nan 4.420 nan 0.000 0.272 154 P C 0.622 178.034 177.300 0.188 0.000 1.223 154 P CA 1.311 64.641 63.100 0.382 0.000 0.784 154 P CB 0.757 32.600 31.700 0.238 0.000 0.923 155 G N 1.071 109.967 108.800 0.160 0.000 2.160 155 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.244 155 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.244 155 G C 0.004 174.966 174.900 0.104 0.000 1.022 155 G CA -0.161 45.004 45.100 0.107 0.000 0.741 155 G HN 0.574 nan 8.290 nan 0.000 0.508 156 S N 0.656 116.422 115.700 0.110 0.000 2.475 156 S HA 0.473 4.941 4.470 -0.002 0.000 0.281 156 S C 0.653 175.303 174.600 0.084 0.000 1.198 156 S CA -0.378 57.867 58.200 0.075 0.000 1.063 156 S CB 1.129 64.353 63.200 0.040 0.000 0.972 156 S HN 0.733 nan 8.310 nan 0.000 0.486 157 K N 3.073 123.519 120.400 0.077 0.000 2.451 157 K HA 0.202 4.521 4.320 -0.002 0.000 0.280 157 K C -0.803 175.854 176.600 0.095 0.000 1.020 157 K CA 0.113 56.454 56.287 0.090 0.000 1.008 157 K CB 0.135 32.691 32.500 0.093 0.000 0.917 157 K HN 0.479 nan 8.250 nan 0.000 0.478 158 I N 5.414 126.050 120.570 0.111 0.000 2.315 158 I HA 0.249 4.417 4.170 -0.002 0.000 0.291 158 I C 0.458 176.663 176.117 0.146 0.000 1.006 158 I CA -0.833 60.551 61.300 0.141 0.000 1.265 158 I CB 0.652 38.736 38.000 0.139 0.000 1.387 158 I HN 0.672 nan 8.210 nan 0.000 0.475 159 I N 2.227 122.900 120.570 0.171 0.000 3.522 159 I HA 0.710 4.878 4.170 -0.002 0.000 0.292 159 I C -0.088 176.177 176.117 0.245 0.000 1.147 159 I CA -0.679 60.743 61.300 0.202 0.000 1.032 159 I CB 2.159 40.282 38.000 0.205 0.000 1.337 159 I HN 0.468 nan 8.210 nan 0.000 0.496 160 T N -0.977 113.737 114.554 0.267 0.000 2.823 160 T HA 0.510 4.859 4.350 -0.002 0.000 0.279 160 T C -1.018 173.905 174.700 0.372 0.000 0.998 160 T CA -0.434 61.835 62.100 0.282 0.000 0.994 160 T CB 1.692 70.688 68.868 0.213 0.000 0.960 160 T HN 0.800 nan 8.240 nan 0.000 0.448 161 W N 1.776 123.143 121.300 0.111 0.000 3.137 161 W HA 0.271 4.929 4.660 -0.003 0.000 0.324 161 W C -1.437 175.130 176.519 0.080 0.000 1.253 161 W CA -0.713 56.682 57.345 0.084 0.000 1.183 161 W CB 1.668 31.177 29.460 0.081 0.000 1.424 161 W HN 0.681 nan 8.180 nan 0.000 0.566 162 D N 3.254 123.409 120.400 -0.408 0.000 2.533 162 D HA -0.096 4.542 4.640 -0.002 0.000 0.236 162 D C 0.323 176.705 176.300 0.138 0.000 1.137 162 D CA 0.881 54.772 54.000 -0.182 0.000 0.867 162 D CB 0.845 41.443 40.800 -0.336 0.000 1.170 162 D HN 0.256 nan 8.370 nan 0.000 0.474 163 Q N 2.144 121.995 119.800 0.084 0.000 2.330 163 Q HA 0.030 4.369 4.340 -0.002 0.000 0.279 163 Q C -0.360 175.708 176.000 0.114 0.000 1.024 163 Q CA 0.346 56.203 55.803 0.089 0.000 0.900 163 Q CB 0.676 29.345 28.738 -0.116 0.000 1.221 163 Q HN 0.269 nan 8.270 nan 0.000 0.396 164 K N 2.228 122.750 120.400 0.203 0.000 2.307 164 K HA 0.604 4.922 4.320 -0.002 0.000 0.239 164 K C -1.004 175.709 176.600 0.189 0.000 1.083 164 K CA -1.046 55.350 56.287 0.181 0.000 0.913 164 K CB 1.083 33.699 32.500 0.192 0.000 1.322 164 K HN 0.392 nan 8.250 nan 0.000 0.514 165 K N 0.060 120.547 120.400 0.146 0.000 2.523 165 K HA 0.449 4.767 4.320 -0.002 0.000 0.257 165 K C -0.096 176.552 176.600 0.080 0.000 0.932 165 K CA -0.286 56.085 56.287 0.141 0.000 0.812 165 K CB 1.732 34.289 32.500 0.094 0.000 1.326 165 K HN 0.866 nan 8.250 nan 0.000 0.433 166 G N 2.957 111.793 108.800 0.060 0.000 2.512 166 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.240 166 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.240 166 G C -1.966 172.909 174.900 -0.041 0.000 1.246 166 G CA -0.213 44.889 45.100 0.004 0.000 0.919 166 G HN 0.397 nan 8.290 nan 0.000 0.577 167 P HA -0.111 nan 4.420 nan 0.000 0.216 167 P C 2.253 179.499 177.300 -0.090 0.000 1.157 167 P CA 3.458 66.508 63.100 -0.082 0.000 0.880 167 P CB -0.362 31.300 31.700 -0.064 0.000 0.791 168 T N -3.381 111.138 114.554 -0.057 0.000 3.035 168 T HA 0.040 4.388 4.350 -0.002 0.000 0.268 168 T C 1.746 176.412 174.700 -0.056 0.000 1.109 168 T CA 0.898 62.964 62.100 -0.058 0.000 1.119 168 T CB -0.963 67.891 68.868 -0.024 0.000 0.900 168 T HN 0.027 nan 8.240 nan 0.000 0.503 169 A N 0.833 123.632 122.820 -0.035 0.000 2.239 169 A HA 0.293 4.612 4.320 -0.002 0.000 0.209 169 A C 2.364 179.843 177.584 -0.174 0.000 1.171 169 A CA 0.589 52.618 52.037 -0.013 0.000 0.768 169 A CB -0.870 18.178 19.000 0.080 0.000 0.790 169 A HN 0.402 nan 8.150 nan 0.000 0.478 170 V N 1.978 121.764 119.914 -0.213 0.000 2.469 170 V HA -0.207 3.911 4.120 -0.002 0.000 0.251 170 V C 1.918 177.788 176.094 -0.373 0.000 1.064 170 V CA 2.339 64.453 62.300 -0.310 0.000 1.066 170 V CB -0.730 30.931 31.823 -0.270 0.000 0.667 170 V HN 0.898 nan 8.190 nan 0.000 0.461 171 N N -0.435 118.084 118.700 -0.301 0.000 2.383 171 N HA -0.039 4.699 4.740 -0.002 0.000 0.192 171 N C 1.140 176.438 175.510 -0.354 0.000 1.141 171 N CA 0.420 53.264 53.050 -0.344 0.000 0.851 171 N CB 0.162 38.503 38.487 -0.244 0.000 0.976 171 N HN 0.689 nan 8.380 nan 0.000 0.465 172 Q N 0.085 119.688 119.800 -0.329 0.000 2.118 172 Q HA 0.381 4.720 4.340 -0.002 0.000 0.219 172 Q C -0.412 175.345 176.000 -0.403 0.000 0.794 172 Q CA -0.107 55.608 55.803 -0.147 0.000 1.035 172 Q CB 1.323 30.169 28.738 0.180 0.000 1.177 172 Q HN 0.268 nan 8.270 nan 0.000 0.478 173 L N 0.410 121.170 121.223 -0.771 0.000 2.334 173 L HA 0.612 4.951 4.340 -0.002 0.000 0.273 173 L C -1.162 175.145 176.870 -0.937 0.000 1.013 173 L CA -0.815 53.591 54.840 -0.724 0.000 0.816 173 L CB 1.073 42.786 42.059 -0.577 0.000 1.278 173 L HN 0.036 nan 8.230 nan 0.000 0.431 174 W N 1.084 122.121 121.300 -0.439 0.000 3.047 174 W HA 0.619 5.278 4.660 -0.001 0.000 0.341 174 W C -1.147 174.992 176.519 -0.635 0.000 1.225 174 W CA -0.762 56.283 57.345 -0.500 0.000 1.150 174 W CB 0.958 30.055 29.460 -0.605 0.000 1.470 174 W HN 0.336 nan 8.180 nan 0.000 0.578 175 Y N -1.580 118.628 120.300 -0.153 0.000 2.581 175 Y HA 0.738 5.287 4.550 -0.003 0.000 0.337 175 Y C -0.530 175.444 175.900 0.124 0.000 1.108 175 Y CA -1.673 56.385 58.100 -0.070 0.000 1.033 175 Y CB 1.003 39.371 38.460 -0.154 0.000 1.318 175 Y HN 0.434 nan 8.280 nan 0.000 0.459 176 T N 0.066 114.784 114.554 0.273 0.000 2.767 176 T HA 0.466 4.815 4.350 -0.002 0.000 0.284 176 T C -0.292 174.484 174.700 0.127 0.000 0.973 176 T CA -0.571 61.603 62.100 0.123 0.000 0.996 176 T CB 0.843 69.799 68.868 0.146 0.000 0.927 176 T HN 0.800 nan 8.240 nan 0.000 0.456 177 D N 2.900 123.310 120.400 0.015 0.000 2.325 177 D HA 0.036 4.675 4.640 -0.002 0.000 0.262 177 D C 1.464 177.768 176.300 0.007 0.000 1.263 177 D CA -0.393 53.635 54.000 0.045 0.000 1.020 177 D CB 0.370 41.127 40.800 -0.072 0.000 1.117 177 D HN 0.348 nan 8.370 nan 0.000 0.545 178 Q N -1.073 118.724 119.800 -0.006 0.000 2.152 178 Q HA -0.184 4.154 4.340 -0.002 0.000 0.206 178 Q C 1.875 177.861 176.000 -0.023 0.000 0.985 178 Q CA 1.660 57.458 55.803 -0.009 0.000 0.863 178 Q CB -0.578 28.156 28.738 -0.006 0.000 0.904 178 Q HN 0.543 nan 8.270 nan 0.000 0.422 179 Q N -1.095 118.673 119.800 -0.053 0.000 2.444 179 Q HA 0.215 4.554 4.340 -0.002 0.000 0.206 179 Q C 0.967 176.940 176.000 -0.046 0.000 0.948 179 Q CA 0.828 56.602 55.803 -0.048 0.000 0.946 179 Q CB 0.269 28.972 28.738 -0.058 0.000 1.027 179 Q HN 0.552 nan 8.270 nan 0.000 0.513 180 G N -0.958 107.816 108.800 -0.043 0.000 2.175 180 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.244 180 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.244 180 G C 0.026 174.908 174.900 -0.030 0.000 0.982 180 G CA 0.072 45.159 45.100 -0.022 0.000 0.641 180 G HN 0.207 nan 8.290 nan 0.000 0.527 181 V N 2.019 121.880 119.914 -0.090 0.000 2.637 181 V HA 0.367 4.486 4.120 -0.002 0.000 0.296 181 V C 1.377 177.417 176.094 -0.091 0.000 1.046 181 V CA -0.232 62.005 62.300 -0.106 0.000 1.066 181 V CB 1.284 32.946 31.823 -0.268 0.000 0.968 181 V HN 0.325 nan 8.190 nan 0.000 0.483 182 I N 6.110 126.677 120.570 -0.005 0.000 2.529 182 I HA 0.318 4.487 4.170 -0.002 0.000 0.284 182 I C 0.435 176.519 176.117 -0.056 0.000 1.082 182 I CA 0.061 61.359 61.300 -0.003 0.000 1.406 182 I CB 0.268 38.279 38.000 0.019 0.000 1.405 182 I HN 0.541 nan 8.210 nan 0.000 0.548 183 R N 3.467 123.836 120.500 -0.219 0.000 2.837 183 R HA 0.423 4.762 4.340 -0.002 0.000 0.271 183 R C -0.886 175.354 176.300 -0.100 0.000 0.993 183 R CA -0.986 54.959 56.100 -0.258 0.000 0.931 183 R CB 1.827 31.692 30.300 -0.725 0.000 1.206 183 R HN 0.539 nan 8.270 nan 0.000 0.474 184 S N 0.617 116.332 115.700 0.026 0.000 2.489 184 S HA 0.089 4.557 4.470 -0.002 0.000 0.277 184 S C 1.058 175.616 174.600 -0.070 0.000 1.230 184 S CA -0.398 57.669 58.200 -0.222 0.000 1.053 184 S CB 0.664 63.673 63.200 -0.318 0.000 0.955 184 S HN 0.599 nan 8.310 nan 0.000 0.488 185 K N 3.579 123.923 120.400 -0.094 0.000 2.360 185 K HA -0.113 4.206 4.320 -0.002 0.000 0.201 185 K C 1.608 178.118 176.600 -0.150 0.000 1.046 185 K CA 1.087 57.396 56.287 0.036 0.000 0.940 185 K CB -0.159 32.166 32.500 -0.291 0.000 0.748 185 K HN 0.658 nan 8.250 nan 0.000 0.465 186 L N 1.590 122.656 121.223 -0.263 0.000 2.109 186 L HA -0.092 4.246 4.340 -0.002 0.000 0.207 186 L C 0.529 177.259 176.870 -0.232 0.000 1.086 186 L CA 1.847 56.523 54.840 -0.273 0.000 0.760 186 L CB -0.131 41.723 42.059 -0.341 0.000 0.910 186 L HN 0.424 nan 8.230 nan 0.000 0.437 187 N N -3.865 114.703 118.700 -0.221 0.000 2.110 187 N HA 0.068 4.806 4.740 -0.002 0.000 0.230 187 N C -0.270 175.290 175.510 0.084 0.000 1.353 187 N CA 0.413 53.319 53.050 -0.241 0.000 0.807 187 N CB -0.191 37.805 38.487 -0.819 0.000 1.244 187 N HN 0.168 nan 8.380 nan 0.000 0.504 188 D N -0.776 119.738 120.400 0.190 0.000 3.077 188 D HA -0.197 4.442 4.640 -0.002 0.000 0.217 188 D C -0.840 175.694 176.300 0.390 0.000 1.162 188 D CA 0.811 55.005 54.000 0.323 0.000 0.943 188 D CB -1.459 39.552 40.800 0.352 0.000 1.122 188 D HN 0.227 nan 8.370 nan 0.000 0.413 189 F N 1.088 121.077 119.950 0.064 0.000 2.459 189 F HA 0.479 5.004 4.527 -0.003 0.000 0.346 189 F C 1.459 177.339 175.800 0.133 0.000 1.128 189 F CA -0.869 57.189 58.000 0.096 0.000 1.268 189 F CB 0.394 39.439 39.000 0.075 0.000 1.161 189 F HN -0.053 nan 8.300 nan 0.000 0.583 190 A N 3.579 126.585 122.820 0.310 0.000 2.257 190 A HA 0.630 4.948 4.320 -0.002 0.000 0.289 190 A C -0.139 177.614 177.584 0.282 0.000 1.095 190 A CA -0.654 51.557 52.037 0.289 0.000 0.836 190 A CB 0.265 19.491 19.000 0.378 0.000 1.111 190 A HN 0.637 nan 8.150 nan 0.000 0.497 191 I N 1.219 121.935 120.570 0.244 0.000 2.395 191 I HA 0.169 4.338 4.170 -0.002 0.000 0.289 191 I C -0.207 176.022 176.117 0.187 0.000 1.023 191 I CA 0.001 61.357 61.300 0.094 0.000 1.350 191 I CB 0.930 38.789 38.000 -0.236 0.000 1.409 191 I HN 0.629 nan 8.210 nan 0.000 0.507 192 D N 5.801 126.261 120.400 0.100 0.000 2.375 192 D HA 0.453 5.092 4.640 -0.002 0.000 0.247 192 D C -0.522 175.825 176.300 0.079 0.000 1.061 192 D CA -0.458 53.622 54.000 0.134 0.000 0.834 192 D CB 2.254 43.075 40.800 0.035 0.000 1.247 192 D HN 0.609 nan 8.370 nan 0.000 0.489 193 A N 2.817 125.762 122.820 0.209 0.000 2.701 193 A HA 0.233 4.551 4.320 -0.002 0.000 0.297 193 A C 1.317 178.985 177.584 0.139 0.000 1.197 193 A CA -0.310 51.835 52.037 0.180 0.000 0.963 193 A CB 0.134 19.379 19.000 0.407 0.000 1.175 193 A HN 0.445 nan 8.150 nan 0.000 0.531 194 S N -0.065 115.651 115.700 0.027 0.000 2.423 194 S HA -0.034 4.435 4.470 -0.002 0.000 0.231 194 S C 0.732 175.406 174.600 0.123 0.000 1.014 194 S CA 0.889 59.094 58.200 0.010 0.000 0.965 194 S CB -0.256 62.876 63.200 -0.114 0.000 0.785 194 S HN 0.832 nan 8.310 nan 0.000 0.495 195 H N -0.227 118.877 119.070 0.057 0.000 2.630 195 H HA 0.313 4.868 4.556 -0.002 0.000 0.343 195 H C 0.949 176.298 175.328 0.035 0.000 1.232 195 H CA -0.935 55.136 56.048 0.037 0.000 1.294 195 H CB 1.094 30.872 29.762 0.027 0.000 1.746 195 H HN 0.042 nan 8.280 nan 0.000 0.593 196 E N 0.630 120.920 120.200 0.151 0.000 2.047 196 E HA -0.123 4.225 4.350 -0.002 0.000 0.191 196 E C -0.060 176.560 176.600 0.033 0.000 0.987 196 E CA 0.922 57.362 56.400 0.067 0.000 0.799 196 E CB 0.167 29.868 29.700 0.001 0.000 0.752 196 E HN 0.462 nan 8.360 nan 0.000 0.449 197 Q N 1.297 121.111 119.800 0.023 0.000 2.288 197 Q HA 0.271 4.610 4.340 -0.002 0.000 0.254 197 Q C 0.183 176.207 176.000 0.040 0.000 0.932 197 Q CA -0.341 55.457 55.803 -0.008 0.000 0.902 197 Q CB 1.283 30.016 28.738 -0.010 0.000 1.203 197 Q HN 0.259 nan 8.270 nan 0.000 0.415 198 I N -0.688 119.880 120.570 -0.002 0.000 2.720 198 I HA 0.358 4.526 4.170 -0.002 0.000 0.287 198 I C -0.090 176.035 176.117 0.015 0.000 1.090 198 I CA -0.340 60.938 61.300 -0.036 0.000 1.384 198 I CB 0.730 38.634 38.000 -0.159 0.000 1.420 198 I HN 0.684 nan 8.210 nan 0.000 0.575 199 E N 2.280 122.491 120.200 0.018 0.000 2.430 199 E HA 0.408 4.757 4.350 -0.002 0.000 0.279 199 E C -1.051 175.606 176.600 0.095 0.000 1.003 199 E CA -1.060 55.380 56.400 0.066 0.000 0.801 199 E CB 1.312 31.053 29.700 0.069 0.000 1.313 199 E HN 0.761 nan 8.360 nan 0.000 0.459 200 T N -0.101 114.547 114.554 0.157 0.000 2.899 200 T HA 0.421 4.769 4.350 -0.002 0.000 0.295 200 T C -0.174 174.666 174.700 0.232 0.000 1.033 200 T CA -0.527 61.722 62.100 0.249 0.000 1.084 200 T CB 0.931 69.985 68.868 0.309 0.000 0.979 200 T HN 0.410 nan 8.240 nan 0.000 0.532 201 Q N 1.272 121.197 119.800 0.210 0.000 2.518 201 Q HA 0.310 4.648 4.340 -0.002 0.000 0.254 201 Q C -3.022 172.782 176.000 -0.327 0.000 0.962 201 Q CA -1.463 54.307 55.803 -0.055 0.000 0.982 201 Q CB 2.213 30.923 28.738 -0.047 0.000 1.516 201 Q HN 0.591 nan 8.270 nan 0.000 0.426 202 P HA -0.022 nan 4.420 nan 0.000 0.264 202 P C 0.013 177.185 177.300 -0.213 0.000 1.183 202 P CA -0.151 62.480 63.100 -0.781 0.000 0.763 202 P CB 0.301 31.533 31.700 -0.780 0.000 0.807 203 F N 3.202 123.051 119.950 -0.168 0.000 2.629 203 F HA 0.067 4.593 4.527 -0.002 0.000 0.369 203 F C 0.427 176.182 175.800 -0.075 0.000 1.125 203 F CA 0.829 58.787 58.000 -0.070 0.000 1.330 203 F CB 0.051 39.039 39.000 -0.019 0.000 1.071 203 F HN 0.244 nan 8.300 nan 0.000 0.595 204 D N 7.066 126.847 120.400 -1.031 0.000 2.686 204 D HA 0.343 4.981 4.640 -0.002 0.000 0.249 204 D C -2.270 173.392 176.300 -1.063 0.000 1.260 204 D CA -2.124 51.409 54.000 -0.779 0.000 0.910 204 D CB 2.159 42.722 40.800 -0.395 0.000 1.323 204 D HN 0.140 nan 8.370 nan 0.000 0.561 205 P HA 0.013 nan 4.420 nan 0.000 0.220 205 P C 0.197 177.343 177.300 -0.256 0.000 1.148 205 P CA 0.953 63.799 63.100 -0.423 0.000 0.803 205 P CB 0.189 31.806 31.700 -0.139 0.000 0.782 206 N N -1.125 117.435 118.700 -0.234 0.000 2.313 206 N HA 0.018 4.756 4.740 -0.002 0.000 0.207 206 N C 0.136 175.557 175.510 -0.149 0.000 1.141 206 N CA -0.122 52.838 53.050 -0.151 0.000 0.830 206 N CB -0.189 38.231 38.487 -0.112 0.000 1.008 206 N HN 0.001 nan 8.380 nan 0.000 0.481 207 N N 1.075 119.655 118.700 -0.201 0.000 2.626 207 N HA 0.221 4.959 4.740 -0.002 0.000 0.249 207 N C -2.203 173.222 175.510 -0.143 0.000 1.021 207 N CA -1.988 50.970 53.050 -0.153 0.000 0.886 207 N CB 1.612 40.002 38.487 -0.161 0.000 1.149 207 N HN -0.126 nan 8.380 nan 0.000 0.517 208 P HA -0.075 nan 4.420 nan 0.000 0.221 208 P C 0.565 177.754 177.300 -0.184 0.000 1.145 208 P CA 1.063 64.080 63.100 -0.138 0.000 0.795 208 P CB 0.425 32.058 31.700 -0.113 0.000 0.775 209 K N -0.787 119.562 120.400 -0.086 0.000 2.476 209 K HA 0.123 4.442 4.320 -0.002 0.000 0.196 209 K C 1.145 177.864 176.600 0.197 0.000 1.025 209 K CA 0.332 56.637 56.287 0.031 0.000 1.138 209 K CB 0.085 32.659 32.500 0.123 0.000 0.860 209 K HN 0.277 nan 8.250 nan 0.000 0.515 210 R N -0.361 120.176 120.500 0.062 0.000 2.535 210 R HA 0.244 4.583 4.340 -0.002 0.000 0.323 210 R C -0.103 176.363 176.300 0.278 0.000 0.979 210 R CA -0.059 56.174 56.100 0.223 0.000 1.120 210 R CB 1.173 31.523 30.300 0.082 0.000 1.306 210 R HN -0.082 nan 8.270 nan 0.000 0.540 211 A N 0.960 123.756 122.820 -0.039 0.000 2.394 211 A HA 0.438 4.756 4.320 -0.002 0.000 0.333 211 A C -1.452 175.875 177.584 -0.428 0.000 1.397 211 A CA -0.450 51.569 52.037 -0.029 0.000 0.884 211 A CB -0.033 18.979 19.000 0.020 0.000 1.147 211 A HN 0.220 nan 8.150 nan 0.000 0.505 212 W N 2.277 123.585 121.300 0.013 0.000 2.666 212 W HA 0.688 5.345 4.660 -0.006 0.000 0.334 212 W C 0.050 176.534 176.519 -0.059 0.000 1.051 212 W CA -0.636 56.683 57.345 -0.043 0.000 1.224 212 W CB 1.431 30.837 29.460 -0.090 0.000 1.405 212 W HN 0.663 nan 8.180 nan 0.000 0.513 213 I N -0.645 120.000 120.570 0.125 0.000 3.002 213 I HA 0.803 4.972 4.170 -0.002 0.000 0.310 213 I C -1.062 175.073 176.117 0.030 0.000 1.087 213 I CA -1.516 59.814 61.300 0.049 0.000 1.017 213 I CB 1.750 39.749 38.000 -0.001 0.000 1.226 213 I HN 0.015 nan 8.210 nan 0.000 0.443 214 V N 2.620 122.525 119.914 -0.016 0.000 2.383 214 V HA 0.376 4.495 4.120 -0.002 0.000 0.275 214 V C 0.174 176.234 176.094 -0.056 0.000 1.036 214 V CA -0.082 62.175 62.300 -0.070 0.000 0.889 214 V CB 0.884 32.596 31.823 -0.185 0.000 0.985 214 V HN 0.758 nan 8.190 nan 0.000 0.459 215 S N 4.351 120.031 115.700 -0.033 0.000 2.664 215 S HA 0.626 5.094 4.470 -0.002 0.000 0.262 215 S C 0.593 175.184 174.600 -0.015 0.000 1.229 215 S CA 0.431 58.617 58.200 -0.022 0.000 1.151 215 S CB 0.340 63.536 63.200 -0.006 0.000 1.054 215 S HN 1.618 nan 8.310 nan 0.000 0.483 216 G N 5.052 113.835 108.800 -0.027 0.000 2.602 216 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.310 216 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.310 216 G C 0.423 175.323 174.900 -0.000 0.000 1.183 216 G CA 0.499 45.590 45.100 -0.016 0.000 0.979 216 G HN 0.672 nan 8.290 nan 0.000 0.545 217 N N 2.205 120.919 118.700 0.024 0.000 2.238 217 N HA 0.230 4.969 4.740 -0.002 0.000 0.222 217 N C 0.450 176.035 175.510 0.126 0.000 1.133 217 N CA 1.114 54.201 53.050 0.062 0.000 0.854 217 N CB 0.758 39.266 38.487 0.034 0.000 1.041 217 N HN 0.978 nan 8.380 nan 0.000 0.510 218 T N -1.864 112.751 114.554 0.100 0.000 2.907 218 T HA 0.533 4.882 4.350 -0.002 0.000 0.292 218 T C -0.475 174.273 174.700 0.080 0.000 1.043 218 T CA -0.705 61.480 62.100 0.141 0.000 1.003 218 T CB 1.971 70.881 68.868 0.071 0.000 1.084 218 T HN -0.200 nan 8.240 nan 0.000 0.483 219 I N 2.446 123.051 120.570 0.059 0.000 2.330 219 I HA 0.607 4.775 4.170 -0.002 0.000 0.286 219 I C 0.488 176.703 176.117 0.165 0.000 1.025 219 I CA -0.878 60.409 61.300 -0.023 0.000 1.197 219 I CB 0.135 37.944 38.000 -0.318 0.000 1.358 219 I HN 1.013 nan 8.210 nan 0.000 0.467 220 A N 6.023 128.969 122.820 0.209 0.000 2.330 220 A HA 0.554 4.873 4.320 -0.002 0.000 0.329 220 A C -0.140 177.524 177.584 0.133 0.000 1.135 220 A CA -0.658 51.517 52.037 0.230 0.000 0.817 220 A CB 1.366 20.410 19.000 0.073 0.000 1.269 220 A HN 0.678 nan 8.150 nan 0.000 0.469 221 Q N 0.793 120.478 119.800 -0.192 0.000 2.293 221 Q HA 0.190 4.528 4.340 -0.002 0.000 0.263 221 Q C 0.757 176.531 176.000 -0.377 0.000 1.002 221 Q CA -0.439 54.893 55.803 -0.785 0.000 0.910 221 Q CB 0.662 28.908 28.738 -0.820 0.000 1.185 221 Q HN 0.770 nan 8.270 nan 0.000 0.401 222 L N 4.131 125.139 121.223 -0.358 0.000 2.021 222 L HA -0.251 4.087 4.340 -0.002 0.000 0.215 222 L C 1.874 178.654 176.870 -0.151 0.000 1.074 222 L CA 2.816 57.544 54.840 -0.188 0.000 0.760 222 L CB -0.676 41.295 42.059 -0.146 0.000 0.889 222 L HN 0.800 nan 8.230 nan 0.000 0.433 223 S N -2.560 113.033 115.700 -0.178 0.000 2.593 223 S HA 0.072 4.540 4.470 -0.002 0.000 0.217 223 S C 0.530 175.063 174.600 -0.111 0.000 0.966 223 S CA 0.182 58.309 58.200 -0.122 0.000 0.914 223 S CB -0.239 62.894 63.200 -0.112 0.000 0.776 223 S HN 0.562 nan 8.310 nan 0.000 0.523 224 D N 0.674 120.991 120.400 -0.138 0.000 2.668 224 D HA 0.283 4.922 4.640 -0.002 0.000 0.247 224 D C 0.666 176.919 176.300 -0.077 0.000 1.268 224 D CA -0.333 53.612 54.000 -0.093 0.000 0.842 224 D CB 0.496 41.242 40.800 -0.090 0.000 1.399 224 D HN -0.108 nan 8.370 nan 0.000 0.530 225 R N 0.426 120.893 120.500 -0.055 0.000 2.200 225 R HA -0.077 4.262 4.340 -0.002 0.000 0.234 225 R C 0.764 177.061 176.300 -0.006 0.000 1.127 225 R CA 0.740 56.821 56.100 -0.031 0.000 0.989 225 R CB -0.025 30.259 30.300 -0.027 0.000 0.869 225 R HN 0.404 nan 8.270 nan 0.000 0.459 226 D N 0.284 120.683 120.400 -0.002 0.000 2.349 226 D HA -0.037 4.602 4.640 -0.002 0.000 0.215 226 D C -0.156 176.168 176.300 0.039 0.000 1.016 226 D CA 0.250 54.258 54.000 0.013 0.000 0.870 226 D CB -0.097 40.711 40.800 0.012 0.000 0.917 226 D HN 0.070 nan 8.370 nan 0.000 0.524 227 N N 0.706 119.438 118.700 0.053 0.000 2.527 227 N HA 0.188 4.926 4.740 -0.002 0.000 0.236 227 N C -0.794 174.832 175.510 0.193 0.000 0.999 227 N CA -0.415 52.706 53.050 0.117 0.000 0.935 227 N CB 0.948 39.506 38.487 0.118 0.000 1.132 227 N HN -0.223 nan 8.380 nan 0.000 0.511 228 V N 1.463 121.452 119.914 0.124 0.000 2.864 228 V HA 0.600 4.719 4.120 -0.002 0.000 0.314 228 V C 0.094 176.169 176.094 -0.032 0.000 1.073 228 V CA -1.126 61.256 62.300 0.136 0.000 0.956 228 V CB 1.312 33.152 31.823 0.028 0.000 1.023 228 V HN 0.352 nan 8.190 nan 0.000 0.435 229 L N 2.754 123.941 121.223 -0.059 0.000 2.467 229 L HA 0.691 5.030 4.340 -0.002 0.000 0.270 229 L C 0.878 177.714 176.870 -0.055 0.000 1.205 229 L CA 0.941 55.675 54.840 -0.177 0.000 0.828 229 L CB 0.595 42.429 42.059 -0.373 0.000 1.101 229 L HN 1.088 nan 8.230 nan 0.000 0.479 230 G N 1.079 109.859 108.800 -0.032 0.000 2.677 230 G HA2 0.539 4.497 3.960 -0.002 0.000 0.291 230 G HA3 0.539 4.497 3.960 -0.002 0.000 0.291 230 G C -1.799 173.285 174.900 0.306 0.000 1.435 230 G CA -0.443 44.623 45.100 -0.058 0.000 0.826 230 G HN 0.298 nan 8.290 nan 0.000 0.491 231 V N 1.775 121.845 119.914 0.261 0.000 2.435 231 V HA 0.544 4.663 4.120 -0.002 0.000 0.290 231 V C -0.194 176.081 176.094 0.303 0.000 1.030 231 V CA -0.734 61.733 62.300 0.278 0.000 0.881 231 V CB 1.439 33.358 31.823 0.160 0.000 0.983 231 V HN 0.561 nan 8.190 nan 0.000 0.445 232 I N 3.577 124.324 120.570 0.295 0.000 2.493 232 I HA 0.478 4.646 4.170 -0.002 0.000 0.298 232 I C 0.509 176.694 176.117 0.115 0.000 0.998 232 I CA -0.840 60.579 61.300 0.199 0.000 1.137 232 I CB 1.815 39.938 38.000 0.205 0.000 1.310 232 I HN 0.622 nan 8.210 nan 0.000 0.445 233 K N 2.030 122.457 120.400 0.044 0.000 2.343 233 K HA 0.226 4.545 4.320 -0.002 0.000 0.250 233 K C 0.330 176.884 176.600 -0.078 0.000 1.087 233 K CA -0.099 56.182 56.287 -0.010 0.000 0.853 233 K CB 0.235 32.728 32.500 -0.011 0.000 1.133 233 K HN 0.605 nan 8.250 nan 0.000 0.509 234 S N -1.362 114.289 115.700 -0.082 0.000 2.704 234 S HA 0.274 4.742 4.470 -0.002 0.000 0.296 234 S C -0.816 173.747 174.600 -0.062 0.000 1.138 234 S CA -0.692 57.439 58.200 -0.114 0.000 0.875 234 S CB 1.284 64.415 63.200 -0.115 0.000 1.151 234 S HN 0.527 nan 8.310 nan 0.000 0.500 235 D N 0.350 120.718 120.400 -0.053 0.000 2.504 235 D HA 0.193 4.832 4.640 -0.002 0.000 0.276 235 D C 0.674 176.960 176.300 -0.024 0.000 1.073 235 D CA 0.150 54.131 54.000 -0.031 0.000 0.905 235 D CB 0.074 40.861 40.800 -0.021 0.000 1.350 235 D HN 0.502 nan 8.370 nan 0.000 0.496 236 K N 0.792 121.176 120.400 -0.025 0.000 2.469 236 K HA 0.180 4.499 4.320 -0.002 0.000 0.201 236 K C 0.885 177.477 176.600 -0.014 0.000 1.028 236 K CA 0.515 56.793 56.287 -0.014 0.000 1.170 236 K CB -0.091 32.404 32.500 -0.008 0.000 0.874 236 K HN 0.148 nan 8.250 nan 0.000 0.507 237 G N 0.428 109.215 108.800 -0.022 0.000 2.196 237 G HA2 -0.369 3.589 3.960 -0.002 0.000 0.268 237 G HA3 -0.369 3.589 3.960 -0.002 0.000 0.268 237 G C 0.232 175.124 174.900 -0.014 0.000 0.975 237 G CA 0.526 45.614 45.100 -0.020 0.000 0.648 237 G HN 0.588 nan 8.290 nan 0.000 0.538 238 A N 0.010 122.820 122.820 -0.017 0.000 2.386 238 A HA 0.704 5.022 4.320 -0.002 0.000 0.248 238 A C 1.145 178.722 177.584 -0.013 0.000 1.082 238 A CA 1.081 53.117 52.037 -0.001 0.000 0.789 238 A CB 0.404 19.401 19.000 -0.005 0.000 1.025 238 A HN 1.754 nan 8.150 nan 0.000 0.490 239 S N 0.181 115.905 115.700 0.039 0.000 2.571 239 S HA 0.271 4.740 4.470 -0.002 0.000 0.298 239 S C 0.633 175.220 174.600 -0.022 0.000 1.280 239 S CA 0.076 58.313 58.200 0.062 0.000 1.052 239 S CB -0.230 63.069 63.200 0.165 0.000 0.799 239 S HN 1.725 nan 8.310 nan 0.000 0.501 240 A N 4.498 127.314 122.820 -0.006 0.000 2.371 240 A HA 0.499 4.817 4.320 -0.002 0.000 0.257 240 A C 0.248 177.864 177.584 0.052 0.000 1.089 240 A CA -0.435 51.568 52.037 -0.056 0.000 0.794 240 A CB -0.007 19.005 19.000 0.018 0.000 1.029 240 A HN 1.025 nan 8.150 nan 0.000 0.488 241 H N -0.029 119.099 119.070 0.097 0.000 2.676 241 H HA 0.734 5.288 4.556 -0.003 0.000 0.352 241 H C -1.047 174.357 175.328 0.126 0.000 1.193 241 H CA -1.394 54.717 56.048 0.105 0.000 1.243 241 H CB 1.030 30.843 29.762 0.085 0.000 1.751 241 H HN 0.369 nan 8.280 nan 0.000 0.567 242 I N 1.159 121.883 120.570 0.257 0.000 2.460 242 I HA 0.318 4.486 4.170 -0.002 0.000 0.298 242 I C 0.026 176.196 176.117 0.087 0.000 0.989 242 I CA -0.658 60.746 61.300 0.173 0.000 1.173 242 I CB 0.901 38.950 38.000 0.082 0.000 1.338 242 I HN 0.695 nan 8.210 nan 0.000 0.456 243 C N 3.017 122.419 119.300 0.170 0.000 3.285 243 C HA 0.898 5.356 4.460 -0.002 0.000 0.320 243 C C 0.027 175.161 174.990 0.240 0.000 1.411 243 C CA -0.665 58.457 59.018 0.173 0.000 1.429 243 C CB 1.939 29.798 27.740 0.198 0.000 1.812 243 C HN 0.916 nan 8.230 nan 0.000 0.454 244 A N 0.414 123.387 122.820 0.254 0.000 2.355 244 A HA 0.971 5.290 4.320 -0.002 0.000 0.317 244 A C -1.287 176.572 177.584 0.458 0.000 1.094 244 A CA -0.318 51.864 52.037 0.241 0.000 0.764 244 A CB 0.801 19.945 19.000 0.240 0.000 1.230 244 A HN 1.395 nan 8.150 nan 0.000 0.448 245 W N 1.671 123.044 121.300 0.123 0.000 2.989 245 W HA 0.587 5.248 4.660 0.002 0.000 0.344 245 W C -0.718 175.894 176.519 0.156 0.000 1.233 245 W CA -0.930 56.485 57.345 0.116 0.000 1.187 245 W CB 0.728 30.226 29.460 0.063 0.000 1.443 245 W HN 0.725 nan 8.180 nan 0.000 0.573 246 K N 2.578 123.220 120.400 0.403 0.000 2.491 246 K HA -0.107 4.212 4.320 -0.002 0.000 0.279 246 K C 0.434 177.164 176.600 0.217 0.000 1.026 246 K CA 0.182 56.628 56.287 0.265 0.000 1.070 246 K CB 0.623 33.297 32.500 0.290 0.000 0.887 246 K HN 0.717 nan 8.250 nan 0.000 0.481 247 Q N 2.271 122.094 119.800 0.038 0.000 2.304 247 Q HA -0.143 4.195 4.340 -0.002 0.000 0.301 247 Q C -0.282 175.762 176.000 0.074 0.000 1.063 247 Q CA 0.764 56.554 55.803 -0.021 0.000 0.947 247 Q CB 0.453 29.171 28.738 -0.032 0.000 1.201 247 Q HN 0.724 nan 8.270 nan 0.000 0.389 248 H N 1.528 120.587 119.070 -0.018 0.000 2.926 248 H HA 0.270 4.824 4.556 -0.003 0.000 0.249 248 H C 0.806 176.158 175.328 0.041 0.000 0.963 248 H CA 0.877 56.969 56.048 0.073 0.000 1.158 248 H CB 1.548 31.434 29.762 0.206 0.000 1.445 248 H HN 0.881 nan 8.280 nan 0.000 0.452 249 G N -0.542 108.325 108.800 0.111 0.000 2.428 249 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.199 249 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.199 249 G C 1.003 175.930 174.900 0.046 0.000 1.005 249 G CA -0.022 45.112 45.100 0.056 0.000 0.671 249 G HN 0.699 nan 8.290 nan 0.000 0.485 250 G N 0.693 109.540 108.800 0.078 0.000 2.553 250 G HA2 0.507 4.465 3.960 -0.002 0.000 0.278 250 G HA3 0.507 4.465 3.960 -0.002 0.000 0.278 250 G C -0.676 174.222 174.900 -0.003 0.000 1.349 250 G CA 0.120 45.248 45.100 0.046 0.000 1.037 250 G HN 0.141 nan 8.290 nan 0.000 0.508 251 P HA -0.020 nan 4.420 nan 0.000 0.225 251 P C 1.237 178.457 177.300 -0.133 0.000 1.156 251 P CA 0.639 63.693 63.100 -0.077 0.000 0.787 251 P CB 0.115 31.781 31.700 -0.056 0.000 0.802 252 N N -0.054 118.614 118.700 -0.054 0.000 2.094 252 N HA -0.184 4.555 4.740 -0.002 0.000 0.191 252 N C 1.208 176.582 175.510 -0.227 0.000 1.023 252 N CA 1.212 54.243 53.050 -0.032 0.000 0.857 252 N CB -0.634 37.987 38.487 0.223 0.000 1.013 252 N HN 0.314 nan 8.380 nan 0.000 0.426 253 Q N -0.499 119.140 119.800 -0.270 0.000 2.201 253 Q HA 0.218 4.556 4.340 -0.002 0.000 0.217 253 Q C -0.653 175.158 176.000 -0.316 0.000 0.860 253 Q CA 0.061 55.661 55.803 -0.338 0.000 0.984 253 Q CB 0.570 29.092 28.738 -0.360 0.000 1.095 253 Q HN 0.230 nan 8.270 nan 0.000 0.477 254 K N 0.446 120.558 120.400 -0.481 0.000 2.182 254 K HA 0.529 4.847 4.320 -0.002 0.000 0.262 254 K C -1.013 175.205 176.600 -0.637 0.000 0.957 254 K CA -0.312 55.770 56.287 -0.342 0.000 0.842 254 K CB 1.228 33.612 32.500 -0.192 0.000 1.099 254 K HN -0.108 nan 8.250 nan 0.000 0.438 255 F N 1.459 121.393 119.950 -0.027 0.000 2.629 255 F HA 0.539 5.064 4.527 -0.005 0.000 0.316 255 F C -0.264 175.534 175.800 -0.004 0.000 1.081 255 F CA -0.964 57.029 58.000 -0.012 0.000 0.954 255 F CB 1.425 40.411 39.000 -0.023 0.000 1.337 255 F HN 0.166 nan 8.300 nan 0.000 0.474 256 I N 3.546 124.255 120.570 0.233 0.000 2.439 256 I HA 0.317 4.485 4.170 -0.002 0.000 0.285 256 I C -1.007 175.204 176.117 0.156 0.000 1.021 256 I CA -0.670 60.713 61.300 0.137 0.000 1.091 256 I CB 1.488 39.544 38.000 0.092 0.000 1.242 256 I HN 0.265 nan 8.210 nan 0.000 0.439 257 I N 5.550 126.177 120.570 0.095 0.000 2.441 257 I HA 0.231 4.400 4.170 -0.002 0.000 0.287 257 I C 0.263 176.467 176.117 0.146 0.000 1.049 257 I CA 0.162 61.516 61.300 0.090 0.000 1.381 257 I CB 1.020 38.938 38.000 -0.137 0.000 1.409 257 I HN 0.696 nan 8.210 nan 0.000 0.523 258 E N 4.736 125.111 120.200 0.291 0.000 2.241 258 E HA 0.319 4.668 4.350 -0.002 0.000 0.263 258 E C -0.939 175.921 176.600 0.433 0.000 0.882 258 E CA -0.460 56.115 56.400 0.292 0.000 0.769 258 E CB 1.441 31.283 29.700 0.236 0.000 1.185 258 E HN 0.585 nan 8.360 nan 0.000 0.415 259 S N 2.791 118.683 115.700 0.319 0.000 2.566 259 S HA -0.060 4.409 4.470 -0.002 0.000 0.280 259 S C 0.442 175.265 174.600 0.372 0.000 1.343 259 S CA -0.096 58.304 58.200 0.333 0.000 1.036 259 S CB 0.815 64.144 63.200 0.215 0.000 0.866 259 S HN 0.652 nan 8.310 nan 0.000 0.526 260 E N 0.000 120.396 120.200 0.327 0.000 2.725 260 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 260 E CA 0.000 56.564 56.400 0.274 0.000 0.976 260 E CB 0.000 29.813 29.700 0.189 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440