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 1otz_1_2 DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.095 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.543 118.100 114.554 0.004 0.000 2.893 143 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 143 T C -0.688 174.019 174.700 0.011 0.000 1.028 143 T CA -0.526 61.580 62.100 0.010 0.000 0.995 143 T CB 2.397 71.276 68.868 0.019 0.000 1.051 143 T HN 0.685 nan 8.240 nan 0.000 0.470 144 Q N 2.421 122.232 119.800 0.019 0.000 2.421 144 Q HA 0.227 4.566 4.340 -0.000 0.000 0.242 144 Q C -0.681 175.353 176.000 0.057 0.000 1.024 144 Q CA -0.674 55.142 55.803 0.023 0.000 0.891 144 Q CB 0.597 29.351 28.738 0.027 0.000 1.222 144 Q HN 0.514 nan 8.270 nan 0.000 0.483 145 D N 1.727 122.158 120.400 0.051 0.000 2.357 145 D HA 0.241 4.881 4.640 -0.000 0.000 0.242 145 D C -0.101 176.273 176.300 0.124 0.000 1.153 145 D CA 0.042 54.094 54.000 0.086 0.000 0.918 145 D CB 0.804 41.650 40.800 0.077 0.000 1.181 145 D HN 0.602 nan 8.370 nan 0.000 0.435 146 C N -0.081 119.297 119.300 0.131 0.000 3.302 146 C HA 0.756 5.216 4.460 -0.000 0.000 0.347 146 C C -1.204 173.726 174.990 -0.099 0.000 1.218 146 C CA -1.168 57.915 59.018 0.108 0.000 1.234 146 C CB 0.063 27.937 27.740 0.223 0.000 1.551 146 C HN 0.683 nan 8.230 nan 0.000 0.501 147 L N 1.401 122.464 121.223 -0.267 0.000 2.422 147 L HA 0.797 5.136 4.340 -0.000 0.000 0.264 147 L C -0.942 175.549 176.870 -0.632 0.000 0.984 147 L CA -0.068 54.442 54.840 -0.550 0.000 0.819 147 L CB 2.002 43.843 42.059 -0.363 0.000 1.330 147 L HN 1.034 nan 8.230 nan 0.000 0.410 148 Q N 3.776 123.087 119.800 -0.815 0.000 2.372 148 Q HA 0.696 5.035 4.340 -0.000 0.000 0.273 148 Q C -2.092 173.712 176.000 -0.327 0.000 1.078 148 Q CA -0.715 54.797 55.803 -0.485 0.000 0.806 148 Q CB 2.395 30.991 28.738 -0.235 0.000 1.332 148 Q HN 0.723 nan 8.270 nan 0.000 0.435 149 L N 4.385 125.442 121.223 -0.276 0.000 2.370 149 L HA 0.701 5.040 4.340 -0.000 0.000 0.266 149 L C -0.433 176.497 176.870 0.100 0.000 1.002 149 L CA -1.061 53.695 54.840 -0.140 0.000 0.818 149 L CB 1.997 43.822 42.059 -0.389 0.000 1.325 149 L HN 0.674 nan 8.230 nan 0.000 0.418 150 I N -0.887 119.888 120.570 0.342 0.000 2.828 150 I HA 0.823 4.992 4.170 -0.000 0.000 0.302 150 I C 0.007 176.468 176.117 0.572 0.000 1.101 150 I CA -1.002 60.593 61.300 0.490 0.000 1.031 150 I CB 2.073 40.258 38.000 0.308 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.472 125.554 122.820 0.437 0.000 2.540 151 A HA 0.113 4.432 4.320 -0.000 0.000 0.239 151 A C -0.287 177.341 177.584 0.074 0.000 1.061 151 A CA 0.261 52.351 52.037 0.089 0.000 0.758 151 A CB -0.129 18.848 19.000 -0.040 0.000 0.991 151 A HN 0.805 nan 8.150 nan 0.000 0.502 152 D N 1.713 122.111 120.400 -0.004 0.000 2.467 152 D HA 0.290 4.930 4.640 -0.000 0.000 0.220 152 D C 1.213 177.501 176.300 -0.020 0.000 1.103 152 D CA 0.331 54.339 54.000 0.014 0.000 0.886 152 D CB 0.347 41.158 40.800 0.018 0.000 1.025 152 D HN 0.379 nan 8.370 nan 0.000 0.514 153 S N 2.673 118.371 115.700 -0.003 0.000 2.537 153 S HA -0.117 4.353 4.470 -0.000 0.000 0.240 153 S C 1.126 175.719 174.600 -0.011 0.000 0.981 153 S CA 0.389 58.581 58.200 -0.012 0.000 0.948 153 S CB 0.000 63.202 63.200 0.003 0.000 0.759 153 S HN 0.468 nan 8.310 nan 0.000 0.531 154 E N 1.092 121.289 120.200 -0.006 0.000 2.479 154 E HA 0.184 4.533 4.350 -0.000 0.000 0.193 154 E C -0.126 176.467 176.600 -0.012 0.000 1.049 154 E CA 0.268 56.666 56.400 -0.004 0.000 0.870 154 E CB 0.390 30.093 29.700 0.005 0.000 0.944 154 E HN 0.445 nan 8.360 nan 0.000 0.492 155 T N 2.168 116.707 114.554 -0.024 0.000 2.907 155 T HA 0.400 4.750 4.350 -0.000 0.000 0.292 155 T C -2.574 172.099 174.700 -0.044 0.000 1.043 155 T CA -1.347 60.734 62.100 -0.031 0.000 1.003 155 T CB 2.664 71.511 68.868 -0.035 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.270 nan 4.420 nan 0.000 0.279 156 P C -0.183 177.085 177.300 -0.053 0.000 1.252 156 P CA -0.471 62.605 63.100 -0.041 0.000 0.811 156 P CB 0.299 31.984 31.700 -0.026 0.000 1.035 157 T N -0.368 114.152 114.554 -0.057 0.000 2.946 157 T HA 0.199 4.548 4.350 -0.000 0.000 0.311 157 T C 0.691 175.378 174.700 -0.021 0.000 1.063 157 T CA -0.357 61.707 62.100 -0.061 0.000 1.139 157 T CB -0.279 68.557 68.868 -0.053 0.000 0.994 157 T HN 0.210 nan 8.240 nan 0.000 0.547 158 I N 2.933 123.503 120.570 0.001 0.000 2.371 158 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 158 I C 0.535 176.721 176.117 0.114 0.000 1.028 158 I CA -0.648 60.674 61.300 0.035 0.000 1.345 158 I CB 0.874 38.882 38.000 0.013 0.000 1.407 158 I HN 0.526 nan 8.210 nan 0.000 0.501 159 Q N 6.936 126.784 119.800 0.080 0.000 2.290 159 Q HA 0.380 4.719 4.340 -0.000 0.000 0.259 159 Q C -0.576 175.492 176.000 0.114 0.000 0.941 159 Q CA -0.357 55.513 55.803 0.110 0.000 0.912 159 Q CB 2.110 30.884 28.738 0.061 0.000 1.244 159 Q HN 0.518 nan 8.270 nan 0.000 0.441 160 K N 0.879 121.399 120.400 0.200 0.000 3.278 160 K HA 0.281 4.600 4.320 -0.000 0.000 0.200 160 K C -0.290 176.435 176.600 0.209 0.000 1.107 160 K CA -0.268 56.122 56.287 0.171 0.000 0.923 160 K CB 1.038 33.626 32.500 0.147 0.000 0.787 160 K HN 0.929 nan 8.250 nan 0.000 0.481 161 G N 0.992 109.873 108.800 0.136 0.000 3.106 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G C 0.378 175.325 174.900 0.078 0.000 0.563 161 G CA 0.373 45.527 45.100 0.090 0.000 0.945 161 G HN 0.359 nan 8.290 nan 0.000 0.470 162 S N 0.206 115.888 115.700 -0.029 0.000 1.811 162 S HA -0.265 4.205 4.470 -0.000 0.000 0.234 162 S C 0.799 175.217 174.600 -0.304 0.000 0.947 162 S CA 2.112 60.182 58.200 -0.217 0.000 1.485 162 S CB -1.244 61.738 63.200 -0.363 0.000 1.892 162 S HN 1.371 nan 8.310 nan 0.000 0.542 163 Y N 0.971 121.298 120.300 0.044 0.000 2.528 163 Y HA 0.643 5.192 4.550 -0.001 0.000 0.335 163 Y C 0.516 176.429 175.900 0.022 0.000 1.093 163 Y CA -0.619 57.472 58.100 -0.015 0.000 1.134 163 Y CB 1.723 40.168 38.460 -0.024 0.000 1.253 163 Y HN -0.005 nan 8.280 nan 0.000 0.478 164 T N 2.900 117.491 114.554 0.061 0.000 2.841 164 T HA 0.508 4.857 4.350 -0.000 0.000 0.285 164 T C -1.303 173.319 174.700 -0.130 0.000 0.991 164 T CA -0.679 61.455 62.100 0.057 0.000 0.966 164 T CB 0.287 69.163 68.868 0.014 0.000 0.962 164 T HN 0.206 nan 8.240 nan 0.000 0.438 165 F N 1.547 121.471 119.950 -0.042 0.000 2.450 165 F HA 0.570 5.096 4.527 -0.000 0.000 0.332 165 F C 0.294 175.945 175.800 -0.249 0.000 1.093 165 F CA -1.173 56.759 58.000 -0.113 0.000 1.003 165 F CB 1.212 40.161 39.000 -0.084 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 V N 4.653 124.390 119.914 -0.294 0.000 2.583 166 V HA 0.244 4.364 4.120 -0.000 0.000 0.287 166 V C -1.996 173.577 176.094 -0.869 0.000 1.051 166 V CA -1.611 60.278 62.300 -0.686 0.000 1.010 166 V CB 0.962 32.061 31.823 -1.206 0.000 0.988 166 V HN 0.487 nan 8.190 nan 0.000 0.478 167 P HA 0.131 nan 4.420 nan 0.000 0.279 167 P C -0.871 176.204 177.300 -0.376 0.000 1.318 167 P CA -0.347 62.534 63.100 -0.366 0.000 0.819 167 P CB 0.208 31.794 31.700 -0.189 0.000 0.927 168 W N 4.080 125.405 121.300 0.041 0.000 2.237 168 W HA 0.448 5.108 4.660 -0.001 0.000 0.335 168 W C 0.156 176.696 176.519 0.035 0.000 1.230 168 W CA -0.753 56.622 57.345 0.049 0.000 1.253 168 W CB 0.739 30.244 29.460 0.075 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.672 125.113 121.223 0.364 0.000 2.410 169 L HA 0.464 4.804 4.340 -0.000 0.000 0.270 169 L C -1.006 175.968 176.870 0.173 0.000 0.983 169 L CA -1.080 53.881 54.840 0.202 0.000 0.822 169 L CB 1.338 43.489 42.059 0.155 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.340 124.624 121.223 0.102 0.000 2.534 170 L HA 0.194 4.534 4.340 -0.000 0.000 0.271 170 L C 1.202 178.112 176.870 0.068 0.000 1.178 170 L CA 1.045 55.913 54.840 0.045 0.000 0.907 170 L CB 1.011 43.080 42.059 0.017 0.000 1.164 170 L HN 0.899 nan 8.230 nan 0.000 0.482 171 S N 5.160 120.892 115.700 0.053 0.000 2.371 171 S HA 0.200 4.670 4.470 -0.000 0.000 0.221 171 S C 0.047 174.794 174.600 0.246 0.000 1.036 171 S CA 0.703 58.989 58.200 0.144 0.000 0.965 171 S CB -0.059 63.242 63.200 0.170 0.000 0.845 171 S HN 0.692 nan 8.310 nan 0.000 0.475 172 F N -0.243 119.713 119.950 0.010 0.000 2.740 172 F HA 0.597 5.124 4.527 -0.000 0.000 0.312 172 F C -1.405 174.394 175.800 -0.001 0.000 1.121 172 F CA -1.196 56.808 58.000 0.007 0.000 0.977 172 F CB 0.867 39.872 39.000 0.009 0.000 1.265 172 F HN -0.054 nan 8.300 nan 0.000 0.443 173 K N 3.857 124.279 120.400 0.036 0.000 2.507 173 K HA 0.582 4.901 4.320 -0.000 0.000 0.252 173 K C -1.715 174.974 176.600 0.149 0.000 0.943 173 K CA -0.761 55.483 56.287 -0.073 0.000 0.808 173 K CB 1.963 34.430 32.500 -0.056 0.000 1.142 173 K HN 1.019 nan 8.250 nan 0.000 0.426 174 R N 3.056 123.655 120.500 0.166 0.000 2.534 174 R HA 0.513 4.852 4.340 -0.000 0.000 0.301 174 R C -0.366 176.001 176.300 0.112 0.000 0.961 174 R CA 0.467 56.689 56.100 0.204 0.000 0.871 174 R CB 1.514 32.008 30.300 0.324 0.000 1.170 174 R HN 0.955 nan 8.270 nan 0.000 0.446 175 G N 1.416 110.266 108.800 0.082 0.000 2.660 175 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.215 175 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.215 175 G C 0.044 174.970 174.900 0.043 0.000 1.345 175 G CA 0.007 45.142 45.100 0.059 0.000 0.877 175 G HN 0.758 nan 8.290 nan 0.000 0.549 176 S N -1.665 114.059 115.700 0.040 0.000 2.666 176 S HA 0.595 5.064 4.470 -0.000 0.000 0.239 176 S C 1.988 176.611 174.600 0.039 0.000 1.031 176 S CA 1.092 59.311 58.200 0.031 0.000 1.015 176 S CB 0.895 64.110 63.200 0.026 0.000 0.981 176 S HN 2.116 nan 8.310 nan 0.000 0.547 177 A N 1.472 124.331 122.820 0.066 0.000 2.016 177 A HA 0.490 4.810 4.320 -0.000 0.000 0.217 177 A C 0.715 178.357 177.584 0.096 0.000 1.162 177 A CA 0.540 52.645 52.037 0.113 0.000 0.662 177 A CB -0.233 18.876 19.000 0.182 0.000 0.812 177 A HN 0.543 nan 8.150 nan 0.000 0.450 178 L N -0.883 120.367 121.223 0.045 0.000 2.354 178 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 178 L C -0.500 176.328 176.870 -0.071 0.000 1.005 178 L CA -0.526 54.288 54.840 -0.042 0.000 0.819 178 L CB 2.174 44.190 42.059 -0.072 0.000 1.311 178 L HN 0.192 nan 8.230 nan 0.000 0.423 179 E N 0.693 120.832 120.200 -0.101 0.000 2.408 179 E HA 0.265 4.614 4.350 -0.000 0.000 0.275 179 E C -1.603 174.933 176.600 -0.105 0.000 0.935 179 E CA -0.764 55.584 56.400 -0.086 0.000 0.775 179 E CB 2.959 32.625 29.700 -0.057 0.000 1.277 179 E HN 0.456 nan 8.360 nan 0.000 0.455 180 E N 2.381 122.531 120.200 -0.083 0.000 2.197 180 E HA 0.226 4.576 4.350 -0.000 0.000 0.281 180 E C -1.249 175.329 176.600 -0.036 0.000 0.995 180 E CA -0.304 56.055 56.400 -0.068 0.000 0.808 180 E CB 1.135 30.808 29.700 -0.046 0.000 1.093 180 E HN 0.282 nan 8.360 nan 0.000 0.394 181 K N 4.393 124.778 120.400 -0.026 0.000 2.637 181 K HA 0.099 4.419 4.320 -0.000 0.000 0.248 181 K C -1.052 175.548 176.600 -0.001 0.000 0.971 181 K CA -0.277 56.000 56.287 -0.017 0.000 0.858 181 K CB 0.743 33.224 32.500 -0.032 0.000 1.170 181 K HN 0.654 nan 8.250 nan 0.000 0.443 182 E N 3.221 123.424 120.200 0.005 0.000 2.228 182 E HA -0.353 3.997 4.350 -0.000 0.000 0.213 182 E C -0.467 176.153 176.600 0.033 0.000 1.282 182 E CA 0.716 57.119 56.400 0.005 0.000 0.707 182 E CB -1.111 28.577 29.700 -0.020 0.000 1.150 182 E HN 0.901 nan 8.360 nan 0.000 0.362 183 N N -0.657 118.096 118.700 0.088 0.000 2.741 183 N HA -0.208 4.531 4.740 -0.000 0.000 0.251 183 N C -0.724 174.947 175.510 0.268 0.000 1.112 183 N CA 1.774 54.947 53.050 0.204 0.000 0.750 183 N CB -0.172 38.408 38.487 0.155 0.000 1.119 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.062 120.544 120.400 0.138 0.000 2.444 184 K HA 0.569 4.888 4.320 -0.000 0.000 0.252 184 K C -0.268 176.333 176.600 0.001 0.000 0.993 184 K CA -0.687 55.670 56.287 0.117 0.000 0.847 184 K CB 1.685 34.224 32.500 0.065 0.000 1.340 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.593 123.126 120.570 -0.061 0.000 2.315 185 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 185 I C -0.768 175.247 176.117 -0.170 0.000 1.006 185 I CA -0.835 60.343 61.300 -0.203 0.000 1.265 185 I CB 0.933 38.688 38.000 -0.409 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.554 129.684 121.223 -0.155 0.000 2.282 186 L HA 0.461 4.801 4.340 -0.000 0.000 0.288 186 L C -0.401 176.371 176.870 -0.164 0.000 1.033 186 L CA -0.286 54.472 54.840 -0.137 0.000 0.807 186 L CB 1.531 43.534 42.059 -0.093 0.000 1.209 186 L HN 0.264 nan 8.230 nan 0.000 0.423 187 V N 6.287 126.087 119.914 -0.190 0.000 2.530 187 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 187 V C 0.761 176.800 176.094 -0.092 0.000 1.048 187 V CA -0.388 61.794 62.300 -0.197 0.000 0.997 187 V CB 1.002 32.660 31.823 -0.275 0.000 0.987 187 V HN 0.774 nan 8.190 nan 0.000 0.477 188 K N 2.764 123.147 120.400 -0.029 0.000 2.402 188 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 188 K C -0.005 176.613 176.600 0.031 0.000 1.056 188 K CA 0.096 56.380 56.287 -0.005 0.000 1.069 188 K CB 1.205 33.705 32.500 -0.001 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.941 121.192 120.200 0.084 0.000 2.287 189 E HA 0.176 4.526 4.350 -0.000 0.000 0.274 189 E C -1.240 175.454 176.600 0.157 0.000 0.896 189 E CA -0.241 56.219 56.400 0.100 0.000 0.788 189 E CB 1.898 31.657 29.700 0.099 0.000 1.244 189 E HN -0.145 nan 8.360 nan 0.000 0.408 190 T N 1.570 116.174 114.554 0.083 0.000 2.946 190 T HA 0.456 4.805 4.350 -0.000 0.000 0.311 190 T C 0.331 175.071 174.700 0.066 0.000 1.063 190 T CA 0.514 62.660 62.100 0.077 0.000 1.139 190 T CB 0.796 69.672 68.868 0.014 0.000 0.994 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.199 110.044 108.800 0.074 0.000 2.317 191 G HA2 0.375 4.334 3.960 -0.000 0.000 0.293 191 G HA3 0.375 4.334 3.960 -0.000 0.000 0.293 191 G C -2.247 172.556 174.900 -0.162 0.000 1.287 191 G CA -0.977 44.046 45.100 -0.127 0.000 0.850 191 G HN 0.483 nan 8.290 nan 0.000 0.515 192 Y N -0.131 120.109 120.300 -0.099 0.000 2.326 192 Y HA 0.734 5.284 4.550 -0.000 0.000 0.337 192 Y C -0.120 175.699 175.900 -0.134 0.000 1.023 192 Y CA -0.283 57.831 58.100 0.024 0.000 1.143 192 Y CB 1.315 39.788 38.460 0.023 0.000 1.183 192 Y HN 0.370 nan 8.280 nan 0.000 0.485 193 F N 2.773 122.875 119.950 0.253 0.000 2.579 193 F HA 0.428 4.955 4.527 -0.001 0.000 0.324 193 F C -0.847 175.127 175.800 0.290 0.000 1.058 193 F CA -1.485 56.645 58.000 0.217 0.000 0.944 193 F CB 1.326 40.395 39.000 0.115 0.000 1.245 193 F HN 0.259 nan 8.300 nan 0.000 0.477 194 F N 4.037 124.183 119.950 0.327 0.000 2.361 194 F HA 0.667 5.194 4.527 -0.000 0.000 0.364 194 F C -0.895 175.069 175.800 0.273 0.000 1.117 194 F CA -1.020 57.130 58.000 0.250 0.000 1.071 194 F CB 0.181 39.294 39.000 0.188 0.000 1.188 194 F HN 0.237 nan 8.300 nan 0.000 0.464 195 I N 7.491 127.892 120.570 -0.281 0.000 2.437 195 I HA 0.390 4.560 4.170 -0.000 0.000 0.298 195 I C -1.086 174.729 176.117 -0.504 0.000 0.984 195 I CA -1.066 60.068 61.300 -0.276 0.000 1.214 195 I CB 1.470 39.466 38.000 -0.007 0.000 1.365 195 I HN 0.603 nan 8.210 nan 0.000 0.469 196 Y N 2.574 122.636 120.300 -0.396 0.000 2.571 196 Y HA 0.913 5.463 4.550 -0.000 0.000 0.341 196 Y C -0.544 175.272 175.900 -0.138 0.000 1.076 196 Y CA -1.208 56.642 58.100 -0.416 0.000 1.029 196 Y CB 1.784 40.043 38.460 -0.335 0.000 1.308 196 Y HN 0.632 nan 8.280 nan 0.000 0.461 197 G N 1.685 110.348 108.800 -0.227 0.000 2.755 197 G HA2 0.491 4.450 3.960 -0.000 0.000 0.297 197 G HA3 0.491 4.450 3.960 -0.000 0.000 0.297 197 G C -2.579 172.115 174.900 -0.344 0.000 1.441 197 G CA -0.952 44.035 45.100 -0.188 0.000 0.964 197 G HN 0.889 nan 8.290 nan 0.000 0.540 198 Q N 0.730 120.197 119.800 -0.555 0.000 2.359 198 Q HA 0.734 5.074 4.340 -0.000 0.000 0.274 198 Q C -1.776 173.932 176.000 -0.486 0.000 1.074 198 Q CA -0.726 54.799 55.803 -0.463 0.000 0.810 198 Q CB 2.933 31.350 28.738 -0.535 0.000 1.342 198 Q HN 0.487 nan 8.270 nan 0.000 0.427 199 V N 3.339 123.074 119.914 -0.298 0.000 2.789 199 V HA 0.451 4.571 4.120 -0.000 0.000 0.311 199 V C -1.212 174.675 176.094 -0.345 0.000 1.073 199 V CA -0.909 61.146 62.300 -0.408 0.000 0.921 199 V CB 1.878 33.312 31.823 -0.647 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 4.873 125.885 121.223 -0.352 0.000 2.262 200 L HA 0.578 4.917 4.340 -0.000 0.000 0.288 200 L C -1.076 175.604 176.870 -0.317 0.000 1.035 200 L CA -0.042 54.679 54.840 -0.197 0.000 0.820 200 L CB 0.359 42.376 42.059 -0.071 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.518 122.823 120.300 0.008 0.000 2.308 201 Y HA 0.433 4.982 4.550 -0.001 0.000 0.329 201 Y C 1.349 177.248 175.900 -0.002 0.000 1.111 201 Y CA 0.004 58.102 58.100 -0.003 0.000 1.179 201 Y CB 1.503 39.959 38.460 -0.007 0.000 1.201 201 Y HN 0.672 nan 8.280 nan 0.000 0.483 202 T N -2.358 112.268 114.554 0.119 0.000 3.339 202 T HA 0.128 4.478 4.350 -0.000 0.000 0.292 202 T C -0.410 174.333 174.700 0.071 0.000 1.012 202 T CA -0.562 61.582 62.100 0.073 0.000 0.937 202 T CB -0.166 68.721 68.868 0.032 0.000 1.164 202 T HN 0.512 nan 8.240 nan 0.000 0.509 203 D N 1.267 121.729 120.400 0.104 0.000 2.255 203 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 203 D C 0.736 177.063 176.300 0.045 0.000 1.078 203 D CA -0.388 53.655 54.000 0.072 0.000 0.896 203 D CB 2.024 42.877 40.800 0.088 0.000 1.194 203 D HN 0.037 nan 8.370 nan 0.000 0.429 204 K N 0.687 121.108 120.400 0.035 0.000 2.366 204 K HA 0.043 4.363 4.320 -0.000 0.000 0.198 204 K C 0.344 176.967 176.600 0.037 0.000 1.044 204 K CA 0.253 56.560 56.287 0.033 0.000 0.973 204 K CB -0.033 32.485 32.500 0.031 0.000 0.767 204 K HN 0.351 nan 8.250 nan 0.000 0.475 205 T N 1.058 115.632 114.554 0.033 0.000 2.939 205 T HA -0.131 4.219 4.350 -0.000 0.000 0.312 205 T C 0.920 175.648 174.700 0.047 0.000 1.064 205 T CA 0.608 62.742 62.100 0.057 0.000 1.136 205 T CB 0.158 69.037 68.868 0.018 0.000 1.035 205 T HN 0.401 nan 8.240 nan 0.000 0.538 206 Y N 1.427 121.704 120.300 -0.037 0.000 2.298 206 Y HA 0.165 4.715 4.550 -0.000 0.000 0.287 206 Y C 0.641 176.507 175.900 -0.056 0.000 1.164 206 Y CA 0.527 58.603 58.100 -0.039 0.000 1.229 206 Y CB 0.065 38.504 38.460 -0.035 0.000 0.977 206 Y HN 0.604 nan 8.280 nan 0.000 0.538 207 A N 1.418 123.682 122.820 -0.927 0.000 2.437 207 A HA 0.654 4.974 4.320 -0.000 0.000 0.293 207 A C -0.933 176.308 177.584 -0.572 0.000 1.038 207 A CA -0.925 50.617 52.037 -0.826 0.000 0.708 207 A CB 1.073 19.364 19.000 -1.182 0.000 1.251 207 A HN 0.200 nan 8.150 nan 0.000 0.409 208 M N 0.941 120.235 119.600 -0.509 0.000 2.777 208 M HA 0.895 5.375 4.480 -0.000 0.000 0.307 208 M C 0.478 176.289 176.300 -0.816 0.000 1.228 208 M CA -0.109 54.786 55.300 -0.674 0.000 0.871 208 M CB 1.682 33.779 32.600 -0.838 0.000 1.721 208 M HN 1.624 nan 8.290 nan 0.000 0.487 209 G N 0.189 108.407 108.800 -0.971 0.000 2.337 209 G HA2 0.448 4.408 3.960 -0.000 0.000 0.298 209 G HA3 0.448 4.408 3.960 -0.000 0.000 0.298 209 G C -2.010 172.835 174.900 -0.092 0.000 1.335 209 G CA -0.794 43.985 45.100 -0.535 0.000 0.875 209 G HN 1.096 nan 8.290 nan 0.000 0.579 210 H N -2.088 116.987 119.070 0.008 0.000 2.960 210 H HA 0.837 5.393 4.556 -0.001 0.000 0.338 210 H C -0.937 174.371 175.328 -0.034 0.000 1.261 210 H CA -1.307 54.746 56.048 0.008 0.000 1.136 210 H CB 1.581 31.367 29.762 0.040 0.000 1.875 210 H HN 0.554 nan 8.280 nan 0.000 0.550 211 L N 1.480 122.735 121.223 0.053 0.000 2.362 211 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 211 L C -0.720 176.150 176.870 0.001 0.000 0.998 211 L CA -0.839 54.002 54.840 0.001 0.000 0.820 211 L CB 2.054 44.099 42.059 -0.024 0.000 1.270 211 L HN 0.530 nan 8.230 nan 0.000 0.415 212 I N 3.311 123.907 120.570 0.043 0.000 2.287 212 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 212 I C -0.120 176.007 176.117 0.016 0.000 1.069 212 I CA -0.138 61.187 61.300 0.042 0.000 1.237 212 I CB 0.945 39.080 38.000 0.225 0.000 1.418 212 I HN 0.657 nan 8.210 nan 0.000 0.481 213 Q N 5.924 125.715 119.800 -0.014 0.000 2.248 213 Q HA 0.594 4.933 4.340 -0.000 0.000 0.263 213 Q C -0.403 175.590 176.000 -0.012 0.000 1.007 213 Q CA -0.967 54.816 55.803 -0.033 0.000 0.877 213 Q CB 2.685 31.393 28.738 -0.049 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.100 121.575 120.500 -0.041 0.000 2.480 214 R HA 0.309 4.649 4.340 -0.000 0.000 0.306 214 R C -1.182 175.092 176.300 -0.044 0.000 0.958 214 R CA -0.560 55.513 56.100 -0.045 0.000 0.861 214 R CB 0.915 31.177 30.300 -0.064 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.421 124.794 120.400 -0.045 0.000 2.300 215 K HA 0.199 4.518 4.320 -0.000 0.000 0.264 215 K C -0.615 175.952 176.600 -0.055 0.000 1.083 215 K CA -0.477 55.784 56.287 -0.043 0.000 0.958 215 K CB 1.395 33.871 32.500 -0.040 0.000 1.318 215 K HN 0.391 nan 8.250 nan 0.000 0.448 216 K N 1.180 121.553 120.400 -0.045 0.000 2.489 216 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 216 K C 1.029 177.594 176.600 -0.060 0.000 1.000 216 K CA -0.190 56.069 56.287 -0.046 0.000 1.012 216 K CB 1.005 33.500 32.500 -0.008 0.000 0.903 216 K HN 0.249 nan 8.250 nan 0.000 0.485 217 V N 3.697 123.547 119.914 -0.106 0.000 2.878 217 V HA -0.066 4.054 4.120 -0.000 0.000 0.250 217 V C 0.101 176.189 176.094 -0.010 0.000 1.075 217 V CA 0.952 63.184 62.300 -0.113 0.000 1.096 217 V CB -0.182 31.507 31.823 -0.223 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.451 118.564 119.070 -0.090 0.000 2.504 218 H HA 0.613 5.169 4.556 -0.000 0.000 0.322 218 H C -0.984 174.210 175.328 -0.224 0.000 1.055 218 H CA -0.757 55.184 56.048 -0.179 0.000 1.231 218 H CB 1.647 31.366 29.762 -0.072 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.984 124.718 119.914 -0.299 0.000 2.638 219 V HA 0.304 4.423 4.120 -0.000 0.000 0.306 219 V C -0.815 174.982 176.094 -0.496 0.000 1.052 219 V CA -0.814 61.343 62.300 -0.239 0.000 0.885 219 V CB 1.398 33.153 31.823 -0.114 0.000 0.999 219 V HN 0.547 nan 8.190 nan 0.000 0.424 220 F N 1.925 121.881 119.950 0.010 0.000 2.508 220 F HA 0.780 5.306 4.527 -0.001 0.000 0.325 220 F C 1.190 176.990 175.800 -0.000 0.000 1.090 220 F CA 0.417 58.416 58.000 -0.002 0.000 0.945 220 F CB 1.829 40.825 39.000 -0.006 0.000 1.156 220 F HN 0.838 nan 8.300 nan 0.000 0.463 221 G N 2.310 111.211 108.800 0.168 0.000 2.684 221 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.332 221 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.332 221 G C 0.568 175.507 174.900 0.064 0.000 1.306 221 G CA 0.799 45.958 45.100 0.098 0.000 1.002 221 G HN 0.894 nan 8.290 nan 0.000 0.545 222 D N 1.623 122.058 120.400 0.057 0.000 2.352 222 D HA 0.158 4.798 4.640 -0.000 0.000 0.236 222 D C 0.725 177.051 176.300 0.044 0.000 1.148 222 D CA 0.498 54.522 54.000 0.040 0.000 0.844 222 D CB -0.309 40.510 40.800 0.031 0.000 0.933 222 D HN 0.675 nan 8.370 nan 0.000 0.507 223 E N 0.173 120.411 120.200 0.064 0.000 2.418 223 E HA 0.180 4.530 4.350 -0.000 0.000 0.261 223 E C -0.106 176.516 176.600 0.037 0.000 1.070 223 E CA -0.203 56.235 56.400 0.064 0.000 0.931 223 E CB 1.076 30.838 29.700 0.105 0.000 0.954 223 E HN 0.265 nan 8.360 nan 0.000 0.439 224 L N 2.000 123.240 121.223 0.029 0.000 2.289 224 L HA 0.069 4.409 4.340 -0.000 0.000 0.285 224 L C 1.460 178.336 176.870 0.010 0.000 1.049 224 L CA -0.193 54.657 54.840 0.016 0.000 0.804 224 L CB 1.446 43.512 42.059 0.013 0.000 1.195 224 L HN 0.617 nan 8.230 nan 0.000 0.428 225 S N 2.752 118.452 115.700 0.000 0.000 2.453 225 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 225 S C 0.330 174.921 174.600 -0.015 0.000 1.005 225 S CA 0.191 58.386 58.200 -0.009 0.000 0.949 225 S CB -0.063 63.127 63.200 -0.018 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.229 123.444 121.223 -0.013 0.000 2.298 226 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 226 L C -1.136 175.720 176.870 -0.024 0.000 1.013 226 L CA -0.551 54.276 54.840 -0.022 0.000 0.824 226 L CB 1.765 43.811 42.059 -0.023 0.000 1.221 226 L HN 0.024 nan 8.230 nan 0.000 0.418 227 V N 3.442 123.334 119.914 -0.037 0.000 2.555 227 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 227 V C -0.008 176.041 176.094 -0.075 0.000 1.038 227 V CA -0.607 61.663 62.300 -0.050 0.000 0.887 227 V CB 2.110 33.901 31.823 -0.054 0.000 0.991 227 V HN 0.758 nan 8.190 nan 0.000 0.434 228 T N 6.236 120.741 114.554 -0.081 0.000 2.727 228 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 228 T C 1.210 175.794 174.700 -0.193 0.000 0.942 228 T CA -0.177 61.862 62.100 -0.101 0.000 0.997 228 T CB 0.701 69.531 68.868 -0.064 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.391 123.431 121.223 -0.305 0.000 2.068 229 L HA 0.247 4.586 4.340 -0.000 0.000 0.204 229 L C -0.109 176.158 176.870 -1.006 0.000 1.076 229 L CA 1.186 55.583 54.840 -0.738 0.000 0.753 229 L CB 0.009 41.514 42.059 -0.924 0.000 0.910 229 L HN 0.528 nan 8.230 nan 0.000 0.439 230 F N -1.077 118.864 119.950 -0.015 0.000 2.619 230 F HA 0.503 5.030 4.527 -0.000 0.000 0.308 230 F C -0.257 175.507 175.800 -0.060 0.000 1.097 230 F CA -1.033 56.950 58.000 -0.029 0.000 0.953 230 F CB 1.473 40.455 39.000 -0.030 0.000 1.287 230 F HN -0.147 nan 8.300 nan 0.000 0.446 231 R N 0.906 121.463 120.500 0.096 0.000 2.574 231 R HA 0.798 5.138 4.340 -0.000 0.000 0.288 231 R C -1.994 174.237 176.300 -0.114 0.000 1.004 231 R CA -0.507 55.565 56.100 -0.047 0.000 0.895 231 R CB 1.392 31.659 30.300 -0.055 0.000 1.191 231 R HN 0.803 nan 8.270 nan 0.000 0.444 232 c N 4.760 123.174 118.600 -0.310 0.000 2.358 232 c HA 0.785 5.354 4.570 -0.000 0.000 0.342 232 c C -0.079 173.833 174.090 -0.297 0.000 1.234 232 c CA -0.502 55.641 56.329 -0.311 0.000 1.969 232 c CB 0.318 42.519 42.510 -0.515 0.000 2.346 232 c HN 0.911 nan 8.230 nan 0.000 0.525 233 I N 5.055 125.510 120.570 -0.193 0.000 2.680 233 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 233 I C -1.731 174.282 176.117 -0.173 0.000 1.244 233 I CA -0.145 61.024 61.300 -0.219 0.000 1.042 233 I CB 1.752 39.637 38.000 -0.192 0.000 1.277 233 I HN 0.576 nan 8.210 nan 0.000 0.423 234 Q N 5.645 125.309 119.800 -0.227 0.000 2.323 234 Q HA 0.438 4.778 4.340 -0.000 0.000 0.271 234 Q C -1.258 174.626 176.000 -0.194 0.000 1.048 234 Q CA -0.865 54.843 55.803 -0.159 0.000 0.792 234 Q CB 2.648 31.330 28.738 -0.094 0.000 1.280 234 Q HN 0.610 nan 8.270 nan 0.000 0.441 235 N N 2.297 120.919 118.700 -0.130 0.000 2.513 235 N HA 0.272 5.012 4.740 -0.000 0.000 0.268 235 N C -0.307 175.156 175.510 -0.079 0.000 1.180 235 N CA 0.240 53.218 53.050 -0.120 0.000 0.948 235 N CB 0.702 39.160 38.487 -0.049 0.000 1.083 235 N HN 0.390 nan 8.380 nan 0.000 0.455 236 M N 2.364 121.919 119.600 -0.075 0.000 2.578 236 M HA 0.504 4.984 4.480 -0.000 0.000 0.321 236 M C -1.979 174.325 176.300 0.007 0.000 1.182 236 M CA -1.983 53.300 55.300 -0.028 0.000 0.965 236 M CB 1.080 33.658 32.600 -0.035 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.371 nan 4.420 nan 0.000 0.284 237 P C -0.437 176.880 177.300 0.028 0.000 1.292 237 P CA -0.245 62.870 63.100 0.024 0.000 0.800 237 P CB 1.336 33.049 31.700 0.022 0.000 1.188 238 E N -1.202 119.014 120.200 0.026 0.000 2.472 238 E HA 0.077 4.426 4.350 -0.000 0.000 0.196 238 E C -0.170 176.444 176.600 0.022 0.000 1.033 238 E CA 0.410 56.825 56.400 0.026 0.000 0.886 238 E CB 0.250 29.963 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.149 113.417 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 239 T C 0.058 174.770 174.700 0.021 0.000 0.990 239 T CA -0.831 61.280 62.100 0.019 0.000 0.976 239 T CB 1.133 70.011 68.868 0.016 0.000 0.970 239 T HN 0.101 nan 8.240 nan 0.000 0.438 240 L N 0.556 121.792 121.223 0.022 0.000 3.550 240 L HA -0.094 4.245 4.340 -0.000 0.000 0.523 240 L C -2.434 174.453 176.870 0.029 0.000 1.312 240 L CA -0.602 54.252 54.840 0.023 0.000 0.864 240 L CB -1.514 40.558 42.059 0.021 0.000 1.592 240 L HN 0.517 nan 8.230 nan 0.000 0.859 241 P HA 0.219 nan 4.420 nan 0.000 0.271 241 P C -0.417 176.913 177.300 0.050 0.000 1.226 241 P CA 0.187 63.312 63.100 0.042 0.000 0.765 241 P CB 0.564 32.291 31.700 0.045 0.000 0.835 242 N N 2.230 120.963 118.700 0.055 0.000 2.751 242 N HA 0.206 4.946 4.740 -0.000 0.000 0.234 242 N C -1.334 174.219 175.510 0.073 0.000 1.403 242 N CA -0.468 52.618 53.050 0.060 0.000 0.747 242 N CB 0.233 38.747 38.487 0.045 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.500 119.264 118.700 0.108 0.000 2.354 243 N HA 0.362 5.102 4.740 -0.000 0.000 0.287 243 N C -0.628 174.991 175.510 0.182 0.000 1.016 243 N CA -0.359 52.765 53.050 0.122 0.000 0.871 243 N CB 1.703 40.251 38.487 0.102 0.000 1.299 243 N HN 0.413 nan 8.380 nan 0.000 0.482 244 S N 0.307 116.094 115.700 0.146 0.000 2.672 244 S HA 0.588 5.058 4.470 -0.000 0.000 0.276 244 S C -0.185 174.542 174.600 0.212 0.000 1.207 244 S CA -0.569 57.723 58.200 0.153 0.000 1.002 244 S CB 1.439 64.709 63.200 0.116 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.398 121.153 118.600 0.259 0.000 2.505 245 c HA 0.651 5.220 4.570 -0.000 0.000 0.342 245 c C -1.450 172.837 174.090 0.330 0.000 1.121 245 c CA -0.581 55.925 56.329 0.294 0.000 1.306 245 c CB -0.125 42.615 42.510 0.384 0.000 1.897 245 c HN 0.910 nan 8.230 nan 0.000 0.446 246 Y N 3.746 124.122 120.300 0.128 0.000 2.429 246 Y HA 0.770 5.320 4.550 -0.000 0.000 0.342 246 Y C -0.147 175.808 175.900 0.091 0.000 1.004 246 Y CA -0.058 58.112 58.100 0.117 0.000 1.075 246 Y CB 1.740 40.267 38.460 0.112 0.000 1.214 246 Y HN 0.625 nan 8.280 nan 0.000 0.455 247 S N 3.563 119.090 115.700 -0.288 0.000 2.535 247 S HA 0.904 5.374 4.470 -0.000 0.000 0.272 247 S C -1.832 172.465 174.600 -0.504 0.000 1.149 247 S CA 0.022 58.111 58.200 -0.185 0.000 0.888 247 S CB 0.801 63.954 63.200 -0.078 0.000 1.110 247 S HN 1.282 nan 8.310 nan 0.000 0.463 248 A N 2.165 124.723 122.820 -0.437 0.000 2.604 248 A HA 0.977 5.297 4.320 -0.000 0.000 0.295 248 A C -0.141 176.929 177.584 -0.856 0.000 1.067 248 A CA -0.119 51.493 52.037 -0.708 0.000 0.683 248 A CB 1.137 19.862 19.000 -0.458 0.000 1.281 248 A HN 1.599 nan 8.150 nan 0.000 0.407 249 G N -0.421 107.620 108.800 -1.266 0.000 2.606 249 G HA2 0.588 4.547 3.960 -0.000 0.000 0.300 249 G HA3 0.588 4.547 3.960 -0.000 0.000 0.300 249 G C -1.519 173.356 174.900 -0.043 0.000 1.360 249 G CA -0.588 44.123 45.100 -0.647 0.000 0.783 249 G HN 0.784 nan 8.290 nan 0.000 0.484 250 I N 0.626 121.419 120.570 0.371 0.000 2.460 250 I HA 0.676 4.846 4.170 -0.000 0.000 0.298 250 I C 0.361 176.764 176.117 0.477 0.000 0.989 250 I CA -0.694 60.866 61.300 0.434 0.000 1.173 250 I CB 1.870 40.080 38.000 0.350 0.000 1.338 250 I HN 0.740 nan 8.210 nan 0.000 0.456 251 A N 4.691 127.774 122.820 0.439 0.000 2.572 251 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 251 A C -1.178 176.622 177.584 0.361 0.000 1.072 251 A CA -0.761 51.476 52.037 0.333 0.000 0.691 251 A CB 1.832 20.959 19.000 0.211 0.000 1.291 251 A HN 0.602 nan 8.150 nan 0.000 0.404 252 K N 1.425 121.974 120.400 0.248 0.000 2.248 252 K HA 0.685 5.004 4.320 -0.000 0.000 0.281 252 K C -1.406 175.221 176.600 0.045 0.000 1.054 252 K CA 0.081 56.404 56.287 0.061 0.000 0.903 252 K CB 0.202 32.661 32.500 -0.068 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.868 124.143 121.223 0.086 0.000 2.362 253 L HA 0.506 4.845 4.340 -0.000 0.000 0.271 253 L C -0.363 176.508 176.870 0.002 0.000 1.002 253 L CA -1.196 53.642 54.840 -0.004 0.000 0.818 253 L CB 2.039 43.983 42.059 -0.191 0.000 1.298 253 L HN 0.651 nan 8.230 nan 0.000 0.420 254 E N 1.269 121.431 120.200 -0.063 0.000 2.214 254 E HA 0.130 4.480 4.350 -0.000 0.000 0.274 254 E C -0.619 175.914 176.600 -0.112 0.000 0.977 254 E CA -0.554 55.798 56.400 -0.079 0.000 0.827 254 E CB 1.390 31.015 29.700 -0.126 0.000 1.130 254 E HN 0.444 nan 8.360 nan 0.000 0.394 255 E N 2.357 122.508 120.200 -0.082 0.000 2.614 255 E HA 0.067 4.417 4.350 -0.000 0.000 0.245 255 E C 0.236 176.752 176.600 -0.140 0.000 1.039 255 E CA 1.134 57.486 56.400 -0.079 0.000 0.948 255 E CB -0.343 29.335 29.700 -0.038 0.000 0.937 255 E HN 0.787 nan 8.360 nan 0.000 0.498 256 G N 4.254 112.976 108.800 -0.130 0.000 2.336 256 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.194 256 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.194 256 G C -0.126 174.690 174.900 -0.141 0.000 0.999 256 G CA -0.097 44.922 45.100 -0.136 0.000 0.669 256 G HN 0.603 nan 8.290 nan 0.000 0.482 257 D N 1.313 121.619 120.400 -0.157 0.000 2.360 257 D HA 0.529 5.169 4.640 -0.000 0.000 0.242 257 D C 0.471 176.690 176.300 -0.135 0.000 1.184 257 D CA 0.440 54.355 54.000 -0.142 0.000 0.930 257 D CB 0.806 41.517 40.800 -0.149 0.000 1.161 257 D HN 0.531 nan 8.370 nan 0.000 0.447 258 E N 0.160 120.296 120.200 -0.106 0.000 2.272 258 E HA 0.462 4.812 4.350 -0.000 0.000 0.269 258 E C -0.675 175.888 176.600 -0.061 0.000 0.877 258 E CA -0.671 55.675 56.400 -0.089 0.000 0.755 258 E CB 2.093 31.758 29.700 -0.057 0.000 1.192 258 E HN 0.178 nan 8.360 nan 0.000 0.422 259 L N 2.769 123.964 121.223 -0.047 0.000 2.325 259 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 259 L C -0.294 176.695 176.870 0.198 0.000 1.023 259 L CA -0.629 54.242 54.840 0.052 0.000 0.811 259 L CB 1.360 43.423 42.059 0.007 0.000 1.249 259 L HN 0.558 nan 8.230 nan 0.000 0.431 260 Q N 3.137 123.059 119.800 0.203 0.000 2.379 260 Q HA 0.626 4.966 4.340 -0.000 0.000 0.278 260 Q C -1.560 174.390 176.000 -0.084 0.000 1.068 260 Q CA -0.873 55.036 55.803 0.176 0.000 0.816 260 Q CB 2.981 31.834 28.738 0.191 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.919 122.966 121.223 -0.293 0.000 2.280 261 L HA 0.875 5.214 4.340 -0.000 0.000 0.287 261 L C -1.356 175.364 176.870 -0.250 0.000 1.023 261 L CA -0.516 54.054 54.840 -0.449 0.000 0.819 261 L CB 1.211 42.749 42.059 -0.868 0.000 1.212 261 L HN 0.920 nan 8.230 nan 0.000 0.420 262 A N 6.347 128.979 122.820 -0.313 0.000 2.355 262 A HA 0.695 5.015 4.320 -0.000 0.000 0.317 262 A C -0.760 176.667 177.584 -0.261 0.000 1.094 262 A CA -0.574 51.100 52.037 -0.605 0.000 0.764 262 A CB 1.042 19.564 19.000 -0.796 0.000 1.230 262 A HN 0.717 nan 8.150 nan 0.000 0.448 263 I N 4.149 124.574 120.570 -0.242 0.000 2.306 263 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 263 I C -1.881 174.270 176.117 0.056 0.000 1.036 263 I CA -1.938 59.363 61.300 0.002 0.000 1.221 263 I CB 1.841 39.873 38.000 0.053 0.000 1.385 263 I HN 0.442 nan 8.210 nan 0.000 0.472 264 P HA 0.112 nan 4.420 nan 0.000 0.231 264 P C -0.602 176.612 177.300 -0.143 0.000 1.756 264 P CA 0.141 63.211 63.100 -0.049 0.000 0.990 264 P CB -0.108 31.585 31.700 -0.011 0.000 1.973 265 R N 0.738 121.180 120.500 -0.097 0.000 2.561 265 R HA 0.282 4.622 4.340 -0.000 0.000 0.266 265 R C -0.433 175.842 176.300 -0.041 0.000 1.091 265 R CA -0.752 55.305 56.100 -0.072 0.000 0.927 265 R CB 1.764 32.042 30.300 -0.037 0.000 1.240 265 R HN 0.232 nan 8.270 nan 0.000 0.449 266 E N 2.178 122.354 120.200 -0.039 0.000 2.344 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.270 266 E C -0.040 176.564 176.600 0.006 0.000 1.021 266 E CA -0.057 56.337 56.400 -0.011 0.000 0.887 266 E CB 0.429 30.120 29.700 -0.016 0.000 0.997 266 E HN 0.393 nan 8.360 nan 0.000 0.429 267 N N 1.585 120.296 118.700 0.018 0.000 2.688 267 N HA -0.216 4.524 4.740 -0.000 0.000 0.258 267 N C -1.132 174.388 175.510 0.016 0.000 1.016 267 N CA 0.542 53.602 53.050 0.016 0.000 0.747 267 N CB -0.586 37.908 38.487 0.012 0.000 0.895 267 N HN 0.563 nan 8.380 nan 0.000 0.543 268 A N 1.296 124.128 122.820 0.022 0.000 2.498 268 A HA 0.124 4.443 4.320 -0.000 0.000 0.239 268 A C 0.681 178.283 177.584 0.030 0.000 1.068 268 A CA 0.268 52.330 52.037 0.041 0.000 0.766 268 A CB 0.382 19.424 19.000 0.070 0.000 1.003 268 A HN 0.337 nan 8.150 nan 0.000 0.497 269 Q N 1.644 121.474 119.800 0.051 0.000 2.456 269 Q HA 0.419 4.759 4.340 -0.000 0.000 0.234 269 Q C -0.173 175.838 176.000 0.019 0.000 1.061 269 Q CA 0.173 55.993 55.803 0.028 0.000 0.896 269 Q CB 0.408 29.168 28.738 0.036 0.000 1.233 269 Q HN 0.723 nan 8.270 nan 0.000 0.506 270 I N -2.369 118.171 120.570 -0.051 0.000 3.170 270 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 270 I C -0.100 175.949 176.117 -0.114 0.000 1.085 270 I CA -1.145 60.072 61.300 -0.138 0.000 0.999 270 I CB 2.127 39.966 38.000 -0.269 0.000 1.233 270 I HN 0.121 nan 8.210 nan 0.000 0.467 271 S N 1.371 116.991 115.700 -0.134 0.000 2.489 271 S HA 0.570 5.039 4.470 -0.000 0.000 0.291 271 S C 0.024 174.569 174.600 -0.091 0.000 1.151 271 S CA -0.790 57.362 58.200 -0.080 0.000 1.082 271 S CB 0.898 64.068 63.200 -0.049 0.000 1.019 271 S HN 0.622 nan 8.310 nan 0.000 0.492 272 L N 3.250 124.436 121.223 -0.061 0.000 2.928 272 L HA 0.355 4.695 4.340 -0.000 0.000 0.246 272 L C -0.327 176.544 176.870 0.001 0.000 1.239 272 L CA -0.257 54.547 54.840 -0.059 0.000 1.035 272 L CB -0.013 42.001 42.059 -0.074 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.708 121.124 120.400 0.026 0.000 2.308 273 D HA 0.107 4.747 4.640 -0.000 0.000 0.251 273 D C 1.238 177.612 176.300 0.123 0.000 1.127 273 D CA 0.111 54.150 54.000 0.064 0.000 0.876 273 D CB 2.265 43.101 40.800 0.060 0.000 1.176 273 D HN 0.168 nan 8.370 nan 0.000 0.446 274 G N 1.685 110.569 108.800 0.141 0.000 2.625 274 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.214 274 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.214 274 G C 0.814 175.865 174.900 0.251 0.000 1.132 274 G CA 0.270 45.496 45.100 0.211 0.000 0.782 274 G HN 0.496 nan 8.290 nan 0.000 0.538 275 D N -0.811 119.713 120.400 0.208 0.000 2.369 275 D HA 0.091 4.731 4.640 -0.000 0.000 0.211 275 D C 1.442 177.945 176.300 0.339 0.000 1.077 275 D CA -0.086 54.036 54.000 0.205 0.000 0.842 275 D CB 0.394 41.263 40.800 0.116 0.000 0.947 275 D HN 0.164 nan 8.370 nan 0.000 0.509 276 V N -0.593 119.528 119.914 0.344 0.000 3.480 276 V HA 0.189 4.309 4.120 -0.000 0.000 0.263 276 V C -0.256 175.922 176.094 0.140 0.000 1.442 276 V CA 0.755 63.215 62.300 0.266 0.000 1.053 276 V CB 0.971 32.872 31.823 0.130 0.000 0.846 276 V HN 0.125 nan 8.190 nan 0.000 0.440 277 T N 2.949 117.619 114.554 0.193 0.000 2.963 277 T HA 0.599 4.948 4.350 -0.000 0.000 0.328 277 T C -0.962 173.945 174.700 0.344 0.000 1.048 277 T CA -0.186 61.942 62.100 0.047 0.000 1.033 277 T CB 0.455 69.307 68.868 -0.028 0.000 1.010 277 T HN 0.323 nan 8.240 nan 0.000 0.469 278 F N 1.093 121.218 119.950 0.290 0.000 2.664 278 F HA 0.939 5.465 4.527 -0.000 0.000 0.317 278 F C -1.682 174.133 175.800 0.025 0.000 1.108 278 F CA -2.012 56.133 58.000 0.243 0.000 0.957 278 F CB 1.412 40.536 39.000 0.207 0.000 1.365 278 F HN 0.326 nan 8.300 nan 0.000 0.475 279 F N 0.610 120.352 119.950 -0.346 0.000 2.605 279 F HA 0.813 5.340 4.527 -0.001 0.000 0.320 279 F C -0.790 174.591 175.800 -0.698 0.000 1.159 279 F CA -1.049 56.538 58.000 -0.689 0.000 0.999 279 F CB 1.787 40.049 39.000 -1.230 0.000 1.258 279 F HN 1.000 nan 8.300 nan 0.000 0.464 280 G N 2.418 110.474 108.800 -1.241 0.000 2.660 280 G HA2 0.848 4.807 3.960 -0.000 0.000 0.290 280 G HA3 0.848 4.807 3.960 -0.000 0.000 0.290 280 G C -2.389 171.806 174.900 -1.175 0.000 1.432 280 G CA -0.373 43.981 45.100 -1.243 0.000 0.807 280 G HN 1.192 nan 8.290 nan 0.000 0.485 281 A N -0.568 121.927 122.820 -0.541 0.000 2.475 281 A HA 0.836 5.156 4.320 -0.000 0.000 0.301 281 A C -1.721 175.964 177.584 0.168 0.000 1.059 281 A CA -0.615 51.326 52.037 -0.160 0.000 0.710 281 A CB 2.091 20.940 19.000 -0.252 0.000 1.288 281 A HN 1.789 nan 8.150 nan 0.000 0.408 282 L N 0.897 122.350 121.223 0.382 0.000 2.385 282 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 282 L C -0.319 176.744 176.870 0.321 0.000 0.990 282 L CA -0.363 54.696 54.840 0.365 0.000 0.821 282 L CB 1.779 44.087 42.059 0.414 0.000 1.279 282 L HN 0.700 nan 8.230 nan 0.000 0.412 283 K N 5.213 125.688 120.400 0.126 0.000 2.276 283 K HA 0.496 4.815 4.320 -0.000 0.000 0.285 283 K C -1.000 175.503 176.600 -0.162 0.000 1.062 283 K CA -0.472 55.636 56.287 -0.300 0.000 0.918 283 K CB 0.551 32.781 32.500 -0.449 0.000 1.055 283 K HN 0.750 nan 8.250 nan 0.000 0.477 284 L N 5.227 126.356 121.223 -0.156 0.000 2.417 284 L HA 0.217 4.557 4.340 -0.000 0.000 0.268 284 L C 0.626 177.455 176.870 -0.068 0.000 1.158 284 L CA -0.647 54.163 54.840 -0.050 0.000 0.819 284 L CB 0.458 42.528 42.059 0.019 0.000 1.112 284 L HN 0.595 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.201 121.223 -0.037 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502