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_u 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 0.002 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 3.522 118.080 114.554 0.005 0.000 2.893 143 T HA 0.487 4.836 4.350 -0.000 0.000 0.291 143 T C -0.672 174.036 174.700 0.013 0.000 1.028 143 T CA -0.521 61.586 62.100 0.012 0.000 0.995 143 T CB 2.409 71.289 68.868 0.020 0.000 1.051 143 T HN 0.684 nan 8.240 nan 0.000 0.470 144 Q N 2.417 122.230 119.800 0.022 0.000 2.406 144 Q HA 0.223 4.563 4.340 -0.000 0.000 0.242 144 Q C -0.685 175.352 176.000 0.062 0.000 1.036 144 Q CA -0.671 55.148 55.803 0.027 0.000 0.904 144 Q CB 0.591 29.347 28.738 0.030 0.000 1.244 144 Q HN 0.515 nan 8.270 nan 0.000 0.478 145 D N 1.757 122.192 120.400 0.058 0.000 2.362 145 D HA 0.237 4.877 4.640 -0.000 0.000 0.242 145 D C -0.117 176.263 176.300 0.132 0.000 1.132 145 D CA 0.053 54.108 54.000 0.093 0.000 0.907 145 D CB 0.798 41.648 40.800 0.084 0.000 1.195 145 D HN 0.600 nan 8.370 nan 0.000 0.429 146 C N -0.023 119.358 119.300 0.135 0.000 3.289 146 C HA 0.748 5.207 4.460 -0.000 0.000 0.354 146 C C -1.179 173.753 174.990 -0.096 0.000 1.201 146 C CA -1.178 57.907 59.018 0.111 0.000 1.199 146 C CB 0.033 27.908 27.740 0.226 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.445 122.508 121.223 -0.267 0.000 2.422 147 L HA 0.803 5.142 4.340 -0.000 0.000 0.264 147 L C -0.934 175.557 176.870 -0.632 0.000 0.984 147 L CA -0.082 54.431 54.840 -0.545 0.000 0.819 147 L CB 2.011 43.853 42.059 -0.360 0.000 1.330 147 L HN 1.033 nan 8.230 nan 0.000 0.410 148 Q N 3.741 123.054 119.800 -0.812 0.000 2.372 148 Q HA 0.691 5.031 4.340 -0.000 0.000 0.273 148 Q C -2.091 173.709 176.000 -0.333 0.000 1.078 148 Q CA -0.711 54.799 55.803 -0.488 0.000 0.806 148 Q CB 2.391 30.980 28.738 -0.247 0.000 1.332 148 Q HN 0.725 nan 8.270 nan 0.000 0.435 149 L N 4.405 125.455 121.223 -0.287 0.000 2.341 149 L HA 0.702 5.042 4.340 -0.000 0.000 0.267 149 L C -0.428 176.490 176.870 0.080 0.000 1.009 149 L CA -1.065 53.683 54.840 -0.154 0.000 0.819 149 L CB 1.986 43.806 42.059 -0.398 0.000 1.323 149 L HN 0.674 nan 8.230 nan 0.000 0.425 150 I N -0.895 119.872 120.570 0.328 0.000 2.828 150 I HA 0.820 4.990 4.170 -0.000 0.000 0.302 150 I C 0.003 176.458 176.117 0.564 0.000 1.101 150 I CA -1.004 60.583 61.300 0.478 0.000 1.031 150 I CB 2.068 40.250 38.000 0.304 0.000 1.231 150 I HN 0.619 nan 8.210 nan 0.000 0.427 151 A N 2.444 125.528 122.820 0.440 0.000 2.531 151 A HA 0.115 4.435 4.320 -0.000 0.000 0.236 151 A C -0.285 177.349 177.584 0.083 0.000 1.062 151 A CA 0.263 52.364 52.037 0.107 0.000 0.760 151 A CB -0.113 18.872 19.000 -0.025 0.000 0.995 151 A HN 0.807 nan 8.150 nan 0.000 0.501 152 D N 1.637 122.039 120.400 0.003 0.000 2.467 152 D HA 0.290 4.929 4.640 -0.000 0.000 0.220 152 D C 1.215 177.505 176.300 -0.018 0.000 1.103 152 D CA 0.329 54.340 54.000 0.017 0.000 0.886 152 D CB 0.313 41.125 40.800 0.020 0.000 1.025 152 D HN 0.381 nan 8.370 nan 0.000 0.514 153 S N 2.632 118.331 115.700 -0.001 0.000 2.537 153 S HA -0.123 4.347 4.470 -0.000 0.000 0.240 153 S C 1.129 175.723 174.600 -0.010 0.000 0.981 153 S CA 0.419 58.612 58.200 -0.011 0.000 0.948 153 S CB -0.005 63.198 63.200 0.004 0.000 0.759 153 S HN 0.466 nan 8.310 nan 0.000 0.531 154 E N 1.059 121.257 120.200 -0.005 0.000 2.479 154 E HA 0.185 4.535 4.350 -0.000 0.000 0.193 154 E C -0.116 176.477 176.600 -0.011 0.000 1.049 154 E CA 0.265 56.663 56.400 -0.004 0.000 0.870 154 E CB 0.398 30.101 29.700 0.005 0.000 0.944 154 E HN 0.446 nan 8.360 nan 0.000 0.492 155 T N 2.188 116.728 114.554 -0.023 0.000 2.907 155 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 155 T C -2.576 172.098 174.700 -0.044 0.000 1.043 155 T CA -1.352 60.729 62.100 -0.031 0.000 1.003 155 T CB 2.653 71.500 68.868 -0.035 0.000 1.084 155 T HN -0.063 nan 8.240 nan 0.000 0.483 156 P HA 0.268 nan 4.420 nan 0.000 0.284 156 P C -0.180 177.088 177.300 -0.053 0.000 1.258 156 P CA -0.472 62.604 63.100 -0.040 0.000 0.824 156 P CB 0.314 31.998 31.700 -0.026 0.000 1.038 157 T N -0.215 114.305 114.554 -0.057 0.000 2.946 157 T HA 0.180 4.530 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 -0.333 61.730 62.100 -0.061 0.000 1.139 157 T CB -0.301 68.535 68.868 -0.054 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.985 123.555 120.570 0.001 0.000 2.371 158 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 158 I C 0.548 176.734 176.117 0.115 0.000 1.028 158 I CA -0.642 60.680 61.300 0.036 0.000 1.345 158 I CB 0.859 38.868 38.000 0.015 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.948 126.797 119.800 0.081 0.000 2.290 159 Q HA 0.378 4.718 4.340 -0.000 0.000 0.259 159 Q C -0.566 175.504 176.000 0.116 0.000 0.941 159 Q CA -0.354 55.515 55.803 0.111 0.000 0.912 159 Q CB 2.104 30.878 28.738 0.060 0.000 1.244 159 Q HN 0.518 nan 8.270 nan 0.000 0.441 160 K N 0.876 121.397 120.400 0.202 0.000 3.278 160 K HA 0.280 4.600 4.320 -0.000 0.000 0.200 160 K C -0.283 176.442 176.600 0.208 0.000 1.107 160 K CA -0.266 56.126 56.287 0.174 0.000 0.923 160 K CB 1.030 33.625 32.500 0.159 0.000 0.787 160 K HN 0.930 nan 8.250 nan 0.000 0.481 161 G N 0.999 109.879 108.800 0.133 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 0.378 175.320 174.900 0.069 0.000 0.563 161 G CA 0.369 45.520 45.100 0.086 0.000 0.945 161 G HN 0.356 nan 8.290 nan 0.000 0.470 162 S N 0.194 115.871 115.700 -0.039 0.000 1.811 162 S HA -0.265 4.205 4.470 -0.000 0.000 0.234 162 S C 0.794 175.193 174.600 -0.334 0.000 0.947 162 S CA 2.110 60.171 58.200 -0.232 0.000 1.485 162 S CB -1.248 61.727 63.200 -0.375 0.000 1.892 162 S HN 1.375 nan 8.310 nan 0.000 0.542 163 Y N 0.951 121.275 120.300 0.039 0.000 2.528 163 Y HA 0.642 5.192 4.550 -0.000 0.000 0.335 163 Y C 0.500 176.407 175.900 0.013 0.000 1.093 163 Y CA -0.633 57.454 58.100 -0.022 0.000 1.134 163 Y CB 1.744 40.185 38.460 -0.033 0.000 1.253 163 Y HN -0.009 nan 8.280 nan 0.000 0.478 164 T N 2.930 117.515 114.554 0.051 0.000 2.879 164 T HA 0.496 4.846 4.350 -0.000 0.000 0.290 164 T C -1.287 173.328 174.700 -0.143 0.000 0.993 164 T CA -0.680 61.448 62.100 0.046 0.000 0.975 164 T CB 0.245 69.118 68.868 0.008 0.000 0.981 164 T HN 0.206 nan 8.240 nan 0.000 0.439 165 F N 1.603 121.527 119.950 -0.044 0.000 2.450 165 F HA 0.564 5.090 4.527 -0.000 0.000 0.332 165 F C 0.332 175.980 175.800 -0.254 0.000 1.093 165 F CA -1.159 56.770 58.000 -0.117 0.000 1.003 165 F CB 1.184 40.131 39.000 -0.089 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 V N 4.688 124.418 119.914 -0.307 0.000 2.583 166 V HA 0.238 4.358 4.120 -0.000 0.000 0.287 166 V C -1.993 173.576 176.094 -0.874 0.000 1.051 166 V CA -1.608 60.277 62.300 -0.692 0.000 1.010 166 V CB 0.926 32.027 31.823 -1.203 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.132 nan 4.420 nan 0.000 0.279 167 P C -0.868 176.206 177.300 -0.376 0.000 1.318 167 P CA -0.347 62.532 63.100 -0.368 0.000 0.819 167 P CB 0.220 31.807 31.700 -0.189 0.000 0.927 168 W N 4.076 125.399 121.300 0.039 0.000 2.237 168 W HA 0.450 5.110 4.660 -0.000 0.000 0.335 168 W C 0.153 176.693 176.519 0.034 0.000 1.230 168 W CA -0.763 56.610 57.345 0.048 0.000 1.253 168 W CB 0.742 30.246 29.460 0.074 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.597 125.037 121.223 0.362 0.000 2.410 169 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 169 L C -1.011 175.962 176.870 0.171 0.000 0.983 169 L CA -1.083 53.878 54.840 0.201 0.000 0.822 169 L CB 1.354 43.505 42.059 0.155 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.338 124.622 121.223 0.101 0.000 2.534 170 L HA 0.191 4.531 4.340 -0.000 0.000 0.271 170 L C 1.215 178.124 176.870 0.066 0.000 1.178 170 L CA 1.030 55.897 54.840 0.045 0.000 0.907 170 L CB 0.984 43.053 42.059 0.016 0.000 1.164 170 L HN 0.903 nan 8.230 nan 0.000 0.482 171 S N 5.190 120.921 115.700 0.052 0.000 2.371 171 S HA 0.190 4.660 4.470 -0.000 0.000 0.221 171 S C 0.059 174.802 174.600 0.238 0.000 1.036 171 S CA 0.726 59.010 58.200 0.140 0.000 0.965 171 S CB -0.055 63.244 63.200 0.166 0.000 0.845 171 S HN 0.685 nan 8.310 nan 0.000 0.475 172 F N -0.259 119.697 119.950 0.009 0.000 2.725 172 F HA 0.602 5.129 4.527 -0.000 0.000 0.311 172 F C -1.398 174.401 175.800 -0.002 0.000 1.121 172 F CA -1.203 56.801 58.000 0.007 0.000 0.978 172 F CB 0.878 39.883 39.000 0.009 0.000 1.274 172 F HN -0.054 nan 8.300 nan 0.000 0.440 173 K N 3.840 124.269 120.400 0.049 0.000 2.507 173 K HA 0.583 4.903 4.320 -0.000 0.000 0.252 173 K C -1.726 174.965 176.600 0.151 0.000 0.943 173 K CA -0.757 55.492 56.287 -0.063 0.000 0.808 173 K CB 1.983 34.452 32.500 -0.051 0.000 1.142 173 K HN 1.021 nan 8.250 nan 0.000 0.426 174 R N 3.030 123.631 120.500 0.168 0.000 2.534 174 R HA 0.511 4.851 4.340 -0.000 0.000 0.301 174 R C -0.359 176.008 176.300 0.111 0.000 0.961 174 R CA 0.475 56.696 56.100 0.202 0.000 0.871 174 R CB 1.525 32.016 30.300 0.318 0.000 1.170 174 R HN 0.958 nan 8.270 nan 0.000 0.446 175 G N 1.406 110.255 108.800 0.082 0.000 2.615 175 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 175 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 175 G C 0.054 174.981 174.900 0.044 0.000 1.339 175 G CA 0.019 45.154 45.100 0.059 0.000 0.884 175 G HN 0.760 nan 8.290 nan 0.000 0.559 176 S N -1.658 114.067 115.700 0.041 0.000 2.666 176 S HA 0.596 5.066 4.470 -0.000 0.000 0.239 176 S C 2.011 176.635 174.600 0.039 0.000 1.031 176 S CA 1.099 59.318 58.200 0.031 0.000 1.015 176 S CB 0.870 64.085 63.200 0.026 0.000 0.981 176 S HN 2.119 nan 8.310 nan 0.000 0.547 177 A N 1.538 124.398 122.820 0.067 0.000 2.014 177 A HA 0.470 4.790 4.320 -0.000 0.000 0.218 177 A C 0.743 178.381 177.584 0.091 0.000 1.163 177 A CA 0.574 52.679 52.037 0.114 0.000 0.652 177 A CB -0.256 18.859 19.000 0.190 0.000 0.808 177 A HN 0.547 nan 8.150 nan 0.000 0.449 178 L N -0.865 120.381 121.223 0.040 0.000 2.354 178 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 178 L C -0.445 176.380 176.870 -0.076 0.000 1.005 178 L CA -0.518 54.291 54.840 -0.052 0.000 0.819 178 L CB 2.122 44.129 42.059 -0.087 0.000 1.311 178 L HN 0.205 nan 8.230 nan 0.000 0.423 179 E N 0.679 120.816 120.200 -0.104 0.000 2.408 179 E HA 0.269 4.619 4.350 -0.000 0.000 0.275 179 E C -1.595 174.941 176.600 -0.107 0.000 0.935 179 E CA -0.765 55.582 56.400 -0.088 0.000 0.775 179 E CB 2.940 32.605 29.700 -0.058 0.000 1.277 179 E HN 0.459 nan 8.360 nan 0.000 0.455 180 E N 2.328 122.478 120.200 -0.084 0.000 2.197 180 E HA 0.228 4.578 4.350 -0.000 0.000 0.281 180 E C -1.264 175.314 176.600 -0.037 0.000 0.995 180 E CA -0.315 56.044 56.400 -0.069 0.000 0.808 180 E CB 1.157 30.829 29.700 -0.046 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.389 124.774 120.400 -0.026 0.000 2.637 181 K HA 0.101 4.420 4.320 -0.000 0.000 0.248 181 K C -1.038 175.561 176.600 -0.001 0.000 0.971 181 K CA -0.279 55.998 56.287 -0.017 0.000 0.858 181 K CB 0.758 33.239 32.500 -0.032 0.000 1.170 181 K HN 0.656 nan 8.250 nan 0.000 0.443 182 E N 3.231 123.433 120.200 0.005 0.000 2.228 182 E HA -0.355 3.995 4.350 -0.000 0.000 0.213 182 E C -0.454 176.164 176.600 0.031 0.000 1.282 182 E CA 0.724 57.126 56.400 0.004 0.000 0.707 182 E CB -1.113 28.574 29.700 -0.021 0.000 1.150 182 E HN 0.905 nan 8.360 nan 0.000 0.362 183 N N -0.674 118.077 118.700 0.086 0.000 2.741 183 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 183 N C -0.731 174.939 175.510 0.268 0.000 1.112 183 N CA 1.768 54.939 53.050 0.201 0.000 0.750 183 N CB -0.171 38.405 38.487 0.148 0.000 1.119 183 N HN 0.349 nan 8.380 nan 0.000 0.561 184 K N 0.096 120.579 120.400 0.138 0.000 2.444 184 K HA 0.564 4.884 4.320 -0.000 0.000 0.252 184 K C -0.256 176.346 176.600 0.003 0.000 0.993 184 K CA -0.684 55.675 56.287 0.119 0.000 0.847 184 K CB 1.701 34.241 32.500 0.067 0.000 1.340 184 K HN -0.001 nan 8.250 nan 0.000 0.446 185 I N 2.650 123.184 120.570 -0.061 0.000 2.315 185 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 185 I C -0.735 175.279 176.117 -0.171 0.000 1.006 185 I CA -0.812 60.365 61.300 -0.205 0.000 1.265 185 I CB 0.884 38.634 38.000 -0.416 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.588 129.717 121.223 -0.156 0.000 2.282 186 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 186 L C -0.391 176.379 176.870 -0.167 0.000 1.033 186 L CA -0.274 54.483 54.840 -0.138 0.000 0.807 186 L CB 1.516 43.519 42.059 -0.093 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.268 126.068 119.914 -0.190 0.000 2.583 187 V HA 0.336 4.455 4.120 -0.000 0.000 0.287 187 V C 0.753 176.791 176.094 -0.093 0.000 1.051 187 V CA -0.401 61.780 62.300 -0.198 0.000 1.010 187 V CB 1.020 32.683 31.823 -0.267 0.000 0.988 187 V HN 0.773 nan 8.190 nan 0.000 0.478 188 K N 2.697 123.078 120.400 -0.032 0.000 2.402 188 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 188 K C -0.002 176.617 176.600 0.030 0.000 1.056 188 K CA 0.103 56.386 56.287 -0.006 0.000 1.069 188 K CB 1.187 33.686 32.500 -0.002 0.000 0.888 188 K HN 0.701 nan 8.250 nan 0.000 0.546 189 E N 0.938 121.188 120.200 0.082 0.000 2.287 189 E HA 0.177 4.527 4.350 -0.000 0.000 0.274 189 E C -1.230 175.462 176.600 0.153 0.000 0.896 189 E CA -0.237 56.222 56.400 0.099 0.000 0.788 189 E CB 1.888 31.648 29.700 0.100 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.541 116.144 114.554 0.081 0.000 2.946 190 T HA 0.457 4.807 4.350 -0.000 0.000 0.311 190 T C 0.342 175.077 174.700 0.059 0.000 1.063 190 T CA 0.517 62.662 62.100 0.075 0.000 1.139 190 T CB 0.806 69.683 68.868 0.015 0.000 0.994 190 T HN 0.718 nan 8.240 nan 0.000 0.547 191 G N 1.106 109.940 108.800 0.057 0.000 2.317 191 G HA2 0.369 4.329 3.960 -0.000 0.000 0.293 191 G HA3 0.369 4.329 3.960 -0.000 0.000 0.293 191 G C -2.240 172.539 174.900 -0.202 0.000 1.287 191 G CA -0.986 44.024 45.100 -0.150 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.118 120.105 120.300 -0.129 0.000 2.326 192 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 192 Y C -0.087 175.710 175.900 -0.172 0.000 1.023 192 Y CA -0.252 57.846 58.100 -0.004 0.000 1.143 192 Y CB 1.281 39.746 38.460 0.009 0.000 1.183 192 Y HN 0.372 nan 8.280 nan 0.000 0.485 193 F N 2.735 122.835 119.950 0.251 0.000 2.579 193 F HA 0.429 4.956 4.527 -0.000 0.000 0.324 193 F C -0.843 175.129 175.800 0.287 0.000 1.058 193 F CA -1.453 56.676 58.000 0.215 0.000 0.944 193 F CB 1.313 40.380 39.000 0.113 0.000 1.245 193 F HN 0.257 nan 8.300 nan 0.000 0.477 194 F N 3.994 124.141 119.950 0.328 0.000 2.332 194 F HA 0.659 5.185 4.527 -0.000 0.000 0.368 194 F C -0.882 175.081 175.800 0.271 0.000 1.110 194 F CA -1.039 57.110 58.000 0.248 0.000 1.087 194 F CB 0.161 39.273 39.000 0.186 0.000 1.235 194 F HN 0.231 nan 8.300 nan 0.000 0.470 195 I N 7.502 127.898 120.570 -0.290 0.000 2.437 195 I HA 0.380 4.550 4.170 -0.000 0.000 0.298 195 I C -1.087 174.725 176.117 -0.509 0.000 0.984 195 I CA -1.067 60.062 61.300 -0.284 0.000 1.214 195 I CB 1.449 39.435 38.000 -0.023 0.000 1.365 195 I HN 0.596 nan 8.210 nan 0.000 0.469 196 Y N 2.627 122.677 120.300 -0.416 0.000 2.544 196 Y HA 0.910 5.460 4.550 -0.000 0.000 0.342 196 Y C -0.542 175.273 175.900 -0.142 0.000 1.062 196 Y CA -1.187 56.656 58.100 -0.428 0.000 1.023 196 Y CB 1.798 40.048 38.460 -0.350 0.000 1.308 196 Y HN 0.620 nan 8.280 nan 0.000 0.457 197 G N 1.877 110.543 108.800 -0.223 0.000 2.766 197 G HA2 0.493 4.453 3.960 -0.000 0.000 0.297 197 G HA3 0.493 4.453 3.960 -0.000 0.000 0.297 197 G C -2.562 172.136 174.900 -0.336 0.000 1.431 197 G CA -0.947 44.042 45.100 -0.185 0.000 1.042 197 G HN 0.888 nan 8.290 nan 0.000 0.542 198 Q N 0.821 120.292 119.800 -0.548 0.000 2.359 198 Q HA 0.729 5.069 4.340 -0.000 0.000 0.274 198 Q C -1.794 173.915 176.000 -0.485 0.000 1.074 198 Q CA -0.723 54.807 55.803 -0.455 0.000 0.810 198 Q CB 2.946 31.377 28.738 -0.512 0.000 1.342 198 Q HN 0.476 nan 8.270 nan 0.000 0.427 199 V N 3.355 123.092 119.914 -0.295 0.000 2.789 199 V HA 0.448 4.568 4.120 -0.000 0.000 0.311 199 V C -1.191 174.692 176.094 -0.351 0.000 1.073 199 V CA -0.909 61.148 62.300 -0.405 0.000 0.921 199 V CB 1.866 33.309 31.823 -0.633 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.938 125.947 121.223 -0.356 0.000 2.262 200 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 200 L C -1.086 175.588 176.870 -0.326 0.000 1.035 200 L CA -0.056 54.661 54.840 -0.204 0.000 0.820 200 L CB 0.360 42.374 42.059 -0.076 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.540 122.845 120.300 0.008 0.000 2.308 201 Y HA 0.433 4.983 4.550 -0.000 0.000 0.329 201 Y C 1.338 177.237 175.900 -0.002 0.000 1.111 201 Y CA -0.018 58.080 58.100 -0.003 0.000 1.179 201 Y CB 1.533 39.989 38.460 -0.007 0.000 1.201 201 Y HN 0.674 nan 8.280 nan 0.000 0.483 202 T N -2.374 112.250 114.554 0.117 0.000 3.288 202 T HA 0.126 4.475 4.350 -0.000 0.000 0.293 202 T C -0.382 174.361 174.700 0.071 0.000 1.008 202 T CA -0.553 61.590 62.100 0.072 0.000 0.929 202 T CB -0.151 68.736 68.868 0.031 0.000 1.152 202 T HN 0.510 nan 8.240 nan 0.000 0.517 203 D N 1.266 121.728 120.400 0.103 0.000 2.255 203 D HA 0.312 4.951 4.640 -0.000 0.000 0.249 203 D C 0.732 177.058 176.300 0.044 0.000 1.078 203 D CA -0.386 53.657 54.000 0.070 0.000 0.896 203 D CB 2.014 42.865 40.800 0.086 0.000 1.194 203 D HN 0.036 nan 8.370 nan 0.000 0.429 204 K N 0.632 121.053 120.400 0.034 0.000 2.365 204 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 204 K C 0.331 176.952 176.600 0.035 0.000 1.042 204 K CA 0.232 56.538 56.287 0.031 0.000 0.987 204 K CB -0.028 32.490 32.500 0.030 0.000 0.779 204 K HN 0.350 nan 8.250 nan 0.000 0.484 205 T N 1.107 115.679 114.554 0.030 0.000 2.939 205 T HA -0.133 4.217 4.350 -0.000 0.000 0.312 205 T C 0.911 175.638 174.700 0.045 0.000 1.064 205 T CA 0.621 62.754 62.100 0.054 0.000 1.136 205 T CB 0.152 69.029 68.868 0.014 0.000 1.035 205 T HN 0.402 nan 8.240 nan 0.000 0.538 206 Y N 1.466 121.743 120.300 -0.038 0.000 2.298 206 Y HA 0.142 4.691 4.550 -0.000 0.000 0.287 206 Y C 0.636 176.502 175.900 -0.056 0.000 1.164 206 Y CA 0.555 58.631 58.100 -0.039 0.000 1.229 206 Y CB 0.053 38.492 38.460 -0.035 0.000 0.977 206 Y HN 0.611 nan 8.280 nan 0.000 0.538 207 A N 1.382 123.662 122.820 -0.900 0.000 2.465 207 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 207 A C -0.931 176.313 177.584 -0.567 0.000 1.041 207 A CA -0.928 50.624 52.037 -0.809 0.000 0.718 207 A CB 1.050 19.345 19.000 -1.176 0.000 1.266 207 A HN 0.199 nan 8.150 nan 0.000 0.403 208 M N 0.923 120.220 119.600 -0.505 0.000 2.777 208 M HA 0.900 5.380 4.480 -0.000 0.000 0.307 208 M C 0.498 176.316 176.300 -0.804 0.000 1.228 208 M CA -0.087 54.809 55.300 -0.674 0.000 0.871 208 M CB 1.661 33.757 32.600 -0.839 0.000 1.721 208 M HN 1.654 nan 8.290 nan 0.000 0.487 209 G N 0.151 108.363 108.800 -0.979 0.000 2.337 209 G HA2 0.438 4.398 3.960 -0.000 0.000 0.298 209 G HA3 0.438 4.398 3.960 -0.000 0.000 0.298 209 G C -1.993 172.847 174.900 -0.100 0.000 1.335 209 G CA -0.800 43.979 45.100 -0.535 0.000 0.875 209 G HN 1.100 nan 8.290 nan 0.000 0.579 210 H N -2.073 117.002 119.070 0.008 0.000 2.960 210 H HA 0.841 5.397 4.556 -0.000 0.000 0.338 210 H C -0.909 174.399 175.328 -0.032 0.000 1.261 210 H CA -1.311 54.741 56.048 0.008 0.000 1.136 210 H CB 1.579 31.363 29.762 0.038 0.000 1.875 210 H HN 0.558 nan 8.280 nan 0.000 0.550 211 L N 1.436 122.699 121.223 0.066 0.000 2.362 211 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 211 L C -0.737 176.140 176.870 0.013 0.000 0.998 211 L CA -0.839 54.008 54.840 0.011 0.000 0.820 211 L CB 2.077 44.124 42.059 -0.020 0.000 1.270 211 L HN 0.529 nan 8.230 nan 0.000 0.415 212 I N 3.278 123.882 120.570 0.057 0.000 2.307 212 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 212 I C -0.131 176.004 176.117 0.030 0.000 1.054 212 I CA -0.149 61.186 61.300 0.060 0.000 1.218 212 I CB 0.968 39.112 38.000 0.239 0.000 1.398 212 I HN 0.652 nan 8.210 nan 0.000 0.475 213 Q N 5.929 125.728 119.800 -0.002 0.000 2.248 213 Q HA 0.591 4.931 4.340 -0.000 0.000 0.263 213 Q C -0.403 175.594 176.000 -0.005 0.000 1.007 213 Q CA -0.963 54.825 55.803 -0.025 0.000 0.877 213 Q CB 2.699 31.411 28.738 -0.044 0.000 1.315 213 Q HN 0.478 nan 8.270 nan 0.000 0.454 214 R N 1.122 121.601 120.500 -0.035 0.000 2.480 214 R HA 0.313 4.653 4.340 -0.000 0.000 0.306 214 R C -1.184 175.093 176.300 -0.040 0.000 0.958 214 R CA -0.566 55.510 56.100 -0.040 0.000 0.861 214 R CB 0.922 31.187 30.300 -0.058 0.000 1.171 214 R HN 0.489 nan 8.270 nan 0.000 0.445 215 K N 4.404 124.780 120.400 -0.041 0.000 2.300 215 K HA 0.202 4.522 4.320 -0.000 0.000 0.264 215 K C -0.624 175.944 176.600 -0.053 0.000 1.083 215 K CA -0.484 55.779 56.287 -0.041 0.000 0.958 215 K CB 1.420 33.897 32.500 -0.038 0.000 1.318 215 K HN 0.393 nan 8.250 nan 0.000 0.448 216 K N 1.201 121.575 120.400 -0.043 0.000 2.489 216 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 216 K C 1.031 177.596 176.600 -0.058 0.000 1.000 216 K CA -0.187 56.074 56.287 -0.044 0.000 1.012 216 K CB 1.011 33.508 32.500 -0.005 0.000 0.903 216 K HN 0.252 nan 8.250 nan 0.000 0.485 217 V N 3.743 123.594 119.914 -0.106 0.000 2.878 217 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 217 V C 0.103 176.190 176.094 -0.012 0.000 1.075 217 V CA 0.962 63.193 62.300 -0.114 0.000 1.096 217 V CB -0.186 31.501 31.823 -0.227 0.000 0.724 217 V HN 0.655 nan 8.190 nan 0.000 0.467 218 H N -0.465 118.552 119.070 -0.090 0.000 2.504 218 H HA 0.618 5.174 4.556 -0.000 0.000 0.322 218 H C -0.983 174.214 175.328 -0.217 0.000 1.055 218 H CA -0.765 55.175 56.048 -0.179 0.000 1.231 218 H CB 1.660 31.377 29.762 -0.074 0.000 1.417 218 H HN 0.173 nan 8.280 nan 0.000 0.472 219 V N 4.907 124.648 119.914 -0.288 0.000 2.638 219 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 219 V C -0.823 174.983 176.094 -0.481 0.000 1.052 219 V CA -0.822 61.341 62.300 -0.228 0.000 0.885 219 V CB 1.450 33.210 31.823 -0.106 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.858 121.815 119.950 0.011 0.000 2.532 220 F HA 0.778 5.305 4.527 -0.000 0.000 0.321 220 F C 1.184 176.985 175.800 0.001 0.000 1.089 220 F CA 0.412 58.411 58.000 -0.001 0.000 0.926 220 F CB 1.838 40.835 39.000 -0.005 0.000 1.168 220 F HN 0.839 nan 8.300 nan 0.000 0.459 221 G N 2.317 111.221 108.800 0.174 0.000 2.684 221 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.332 221 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.332 221 G C 0.575 175.515 174.900 0.066 0.000 1.306 221 G CA 0.825 45.985 45.100 0.100 0.000 1.002 221 G HN 0.893 nan 8.290 nan 0.000 0.545 222 D N 1.652 122.088 120.400 0.059 0.000 2.352 222 D HA 0.166 4.805 4.640 -0.000 0.000 0.236 222 D C 0.714 177.042 176.300 0.046 0.000 1.148 222 D CA 0.471 54.496 54.000 0.042 0.000 0.844 222 D CB -0.305 40.514 40.800 0.032 0.000 0.933 222 D HN 0.671 nan 8.370 nan 0.000 0.507 223 E N 0.194 120.433 120.200 0.066 0.000 2.418 223 E HA 0.178 4.528 4.350 -0.000 0.000 0.261 223 E C -0.093 176.531 176.600 0.040 0.000 1.070 223 E CA -0.220 56.220 56.400 0.066 0.000 0.931 223 E CB 1.091 30.857 29.700 0.109 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.044 123.286 121.223 0.032 0.000 2.292 224 L HA 0.065 4.404 4.340 -0.000 0.000 0.284 224 L C 1.452 178.329 176.870 0.012 0.000 1.065 224 L CA -0.182 54.669 54.840 0.018 0.000 0.806 224 L CB 1.402 43.469 42.059 0.014 0.000 1.175 224 L HN 0.614 nan 8.230 nan 0.000 0.431 225 S N 2.734 118.435 115.700 0.002 0.000 2.453 225 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 225 S C 0.307 174.900 174.600 -0.012 0.000 1.005 225 S CA 0.144 58.340 58.200 -0.007 0.000 0.949 225 S CB -0.057 63.134 63.200 -0.015 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.223 123.439 121.223 -0.011 0.000 2.298 226 L HA 0.634 4.973 4.340 -0.000 0.000 0.284 226 L C -1.133 175.723 176.870 -0.022 0.000 1.013 226 L CA -0.557 54.272 54.840 -0.020 0.000 0.824 226 L CB 1.776 43.822 42.059 -0.021 0.000 1.221 226 L HN 0.018 nan 8.230 nan 0.000 0.418 227 V N 3.371 123.265 119.914 -0.034 0.000 2.555 227 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 227 V C -0.024 176.027 176.094 -0.071 0.000 1.038 227 V CA -0.616 61.656 62.300 -0.047 0.000 0.887 227 V CB 2.136 33.928 31.823 -0.051 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.106 120.613 114.554 -0.078 0.000 2.727 228 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 228 T C 1.192 175.779 174.700 -0.189 0.000 0.942 228 T CA -0.192 61.849 62.100 -0.098 0.000 0.997 228 T CB 0.754 69.586 68.868 -0.061 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.317 123.362 121.223 -0.297 0.000 2.068 229 L HA 0.262 4.602 4.340 -0.000 0.000 0.204 229 L C -0.139 176.116 176.870 -1.025 0.000 1.076 229 L CA 1.143 55.542 54.840 -0.735 0.000 0.753 229 L CB 0.022 41.540 42.059 -0.901 0.000 0.910 229 L HN 0.531 nan 8.230 nan 0.000 0.439 230 F N -1.037 118.907 119.950 -0.010 0.000 2.619 230 F HA 0.499 5.026 4.527 -0.000 0.000 0.308 230 F C -0.277 175.491 175.800 -0.052 0.000 1.097 230 F CA -1.038 56.949 58.000 -0.023 0.000 0.953 230 F CB 1.454 40.440 39.000 -0.024 0.000 1.287 230 F HN -0.148 nan 8.300 nan 0.000 0.446 231 R N 0.891 121.453 120.500 0.103 0.000 2.574 231 R HA 0.808 5.147 4.340 -0.000 0.000 0.288 231 R C -1.985 174.249 176.300 -0.110 0.000 1.004 231 R CA -0.508 55.567 56.100 -0.041 0.000 0.895 231 R CB 1.415 31.684 30.300 -0.051 0.000 1.191 231 R HN 0.803 nan 8.270 nan 0.000 0.444 232 c N 4.715 123.131 118.600 -0.307 0.000 2.358 232 c HA 0.792 5.362 4.570 -0.000 0.000 0.342 232 c C -0.103 173.809 174.090 -0.296 0.000 1.234 232 c CA -0.505 55.638 56.329 -0.311 0.000 1.969 232 c CB 0.352 42.552 42.510 -0.517 0.000 2.346 232 c HN 0.913 nan 8.230 nan 0.000 0.525 233 I N 4.976 125.431 120.570 -0.191 0.000 2.710 233 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 233 I C -1.762 174.253 176.117 -0.170 0.000 1.318 233 I CA -0.146 61.024 61.300 -0.217 0.000 1.045 233 I CB 1.761 39.647 38.000 -0.190 0.000 1.307 233 I HN 0.574 nan 8.210 nan 0.000 0.424 234 Q N 5.618 125.284 119.800 -0.223 0.000 2.323 234 Q HA 0.439 4.779 4.340 -0.000 0.000 0.271 234 Q C -1.272 174.612 176.000 -0.192 0.000 1.048 234 Q CA -0.862 54.847 55.803 -0.155 0.000 0.792 234 Q CB 2.646 31.330 28.738 -0.089 0.000 1.280 234 Q HN 0.609 nan 8.270 nan 0.000 0.441 235 N N 2.314 120.936 118.700 -0.129 0.000 2.513 235 N HA 0.280 5.020 4.740 -0.000 0.000 0.268 235 N C -0.311 175.151 175.510 -0.079 0.000 1.180 235 N CA 0.230 53.209 53.050 -0.120 0.000 0.948 235 N CB 0.705 39.163 38.487 -0.050 0.000 1.083 235 N HN 0.393 nan 8.380 nan 0.000 0.455 236 M N 2.376 121.931 119.600 -0.074 0.000 2.578 236 M HA 0.505 4.984 4.480 -0.000 0.000 0.321 236 M C -1.980 174.324 176.300 0.006 0.000 1.182 236 M CA -1.965 53.318 55.300 -0.028 0.000 0.965 236 M CB 1.098 33.677 32.600 -0.035 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.369 nan 4.420 nan 0.000 0.284 237 P C -0.427 176.889 177.300 0.027 0.000 1.292 237 P CA -0.241 62.873 63.100 0.023 0.000 0.800 237 P CB 1.344 33.056 31.700 0.021 0.000 1.188 238 E N -1.210 119.005 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 238 E C -0.174 176.439 176.600 0.021 0.000 1.033 238 E CA 0.417 56.832 56.400 0.025 0.000 0.886 238 E CB 0.253 29.967 29.700 0.022 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.099 113.467 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 239 T C 0.065 174.777 174.700 0.021 0.000 0.990 239 T CA -0.817 61.294 62.100 0.019 0.000 0.976 239 T CB 1.113 69.990 68.868 0.016 0.000 0.970 239 T HN 0.102 nan 8.240 nan 0.000 0.438 240 L N 0.572 121.808 121.223 0.021 0.000 3.550 240 L HA -0.094 4.246 4.340 -0.000 0.000 0.523 240 L C -2.435 174.452 176.870 0.028 0.000 1.312 240 L CA -0.609 54.245 54.840 0.023 0.000 0.864 240 L CB -1.499 40.572 42.059 0.021 0.000 1.592 240 L HN 0.517 nan 8.230 nan 0.000 0.859 241 P HA 0.218 nan 4.420 nan 0.000 0.271 241 P C -0.426 176.904 177.300 0.050 0.000 1.233 241 P CA 0.201 63.325 63.100 0.041 0.000 0.764 241 P CB 0.557 32.283 31.700 0.045 0.000 0.825 242 N N 2.268 121.001 118.700 0.054 0.000 2.751 242 N HA 0.210 4.950 4.740 -0.000 0.000 0.234 242 N C -1.336 174.217 175.510 0.072 0.000 1.403 242 N CA -0.471 52.614 53.050 0.059 0.000 0.747 242 N CB 0.249 38.762 38.487 0.044 0.000 1.326 242 N HN 0.188 nan 8.380 nan 0.000 0.532 243 N N 0.501 119.265 118.700 0.106 0.000 2.354 243 N HA 0.361 5.101 4.740 -0.000 0.000 0.287 243 N C -0.654 174.963 175.510 0.178 0.000 1.016 243 N CA -0.365 52.758 53.050 0.121 0.000 0.871 243 N CB 1.701 40.250 38.487 0.103 0.000 1.299 243 N HN 0.415 nan 8.380 nan 0.000 0.482 244 S N 0.297 116.082 115.700 0.141 0.000 2.672 244 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 244 S C -0.183 174.541 174.600 0.207 0.000 1.207 244 S CA -0.570 57.718 58.200 0.147 0.000 1.002 244 S CB 1.438 64.704 63.200 0.110 0.000 0.998 244 S HN 0.550 nan 8.310 nan 0.000 0.542 245 c N 2.442 121.195 118.600 0.254 0.000 2.505 245 c HA 0.649 5.219 4.570 -0.000 0.000 0.342 245 c C -1.416 172.873 174.090 0.332 0.000 1.121 245 c CA -0.579 55.925 56.329 0.292 0.000 1.306 245 c CB -0.184 42.556 42.510 0.382 0.000 1.897 245 c HN 0.909 nan 8.230 nan 0.000 0.446 246 Y N 3.717 124.094 120.300 0.129 0.000 2.429 246 Y HA 0.775 5.325 4.550 -0.000 0.000 0.342 246 Y C -0.143 175.814 175.900 0.095 0.000 1.004 246 Y CA -0.058 58.114 58.100 0.120 0.000 1.075 246 Y CB 1.745 40.274 38.460 0.115 0.000 1.214 246 Y HN 0.620 nan 8.280 nan 0.000 0.455 247 S N 3.508 119.049 115.700 -0.265 0.000 2.535 247 S HA 0.899 5.369 4.470 -0.000 0.000 0.272 247 S C -1.865 172.435 174.600 -0.500 0.000 1.149 247 S CA 0.023 58.120 58.200 -0.171 0.000 0.888 247 S CB 0.792 63.950 63.200 -0.070 0.000 1.110 247 S HN 1.301 nan 8.310 nan 0.000 0.463 248 A N 2.170 124.736 122.820 -0.423 0.000 2.589 248 A HA 0.967 5.287 4.320 -0.000 0.000 0.296 248 A C -0.141 176.954 177.584 -0.815 0.000 1.062 248 A CA -0.117 51.507 52.037 -0.688 0.000 0.686 248 A CB 1.147 19.874 19.000 -0.455 0.000 1.282 248 A HN 1.590 nan 8.150 nan 0.000 0.404 249 G N -0.331 107.718 108.800 -1.251 0.000 2.606 249 G HA2 0.598 4.557 3.960 -0.000 0.000 0.300 249 G HA3 0.598 4.557 3.960 -0.000 0.000 0.300 249 G C -1.487 173.387 174.900 -0.044 0.000 1.360 249 G CA -0.599 44.114 45.100 -0.646 0.000 0.783 249 G HN 0.775 nan 8.290 nan 0.000 0.484 250 I N 0.623 121.413 120.570 0.368 0.000 2.460 250 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 250 I C 0.364 176.764 176.117 0.472 0.000 0.989 250 I CA -0.676 60.882 61.300 0.430 0.000 1.173 250 I CB 1.870 40.079 38.000 0.350 0.000 1.338 250 I HN 0.728 nan 8.210 nan 0.000 0.456 251 A N 4.736 127.819 122.820 0.438 0.000 2.572 251 A HA 0.684 5.004 4.320 -0.000 0.000 0.295 251 A C -1.186 176.614 177.584 0.359 0.000 1.072 251 A CA -0.763 51.477 52.037 0.337 0.000 0.691 251 A CB 1.837 20.967 19.000 0.217 0.000 1.291 251 A HN 0.600 nan 8.150 nan 0.000 0.404 252 K N 1.384 121.930 120.400 0.243 0.000 2.248 252 K HA 0.684 5.004 4.320 -0.000 0.000 0.281 252 K C -1.416 175.212 176.600 0.047 0.000 1.054 252 K CA 0.067 56.385 56.287 0.052 0.000 0.903 252 K CB 0.211 32.661 32.500 -0.085 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.848 124.129 121.223 0.097 0.000 2.346 253 L HA 0.511 4.850 4.340 -0.000 0.000 0.274 253 L C -0.312 176.565 176.870 0.012 0.000 1.007 253 L CA -1.194 53.653 54.840 0.013 0.000 0.818 253 L CB 2.011 43.977 42.059 -0.155 0.000 1.284 253 L HN 0.653 nan 8.230 nan 0.000 0.424 254 E N 1.209 121.376 120.200 -0.055 0.000 2.214 254 E HA 0.134 4.484 4.350 -0.000 0.000 0.274 254 E C -0.639 175.897 176.600 -0.106 0.000 0.977 254 E CA -0.560 55.796 56.400 -0.073 0.000 0.827 254 E CB 1.383 31.011 29.700 -0.119 0.000 1.130 254 E HN 0.444 nan 8.360 nan 0.000 0.394 255 E N 2.220 122.373 120.200 -0.079 0.000 2.498 255 E HA 0.088 4.438 4.350 -0.000 0.000 0.252 255 E C 0.233 176.750 176.600 -0.138 0.000 1.025 255 E CA 1.119 57.474 56.400 -0.076 0.000 0.938 255 E CB -0.315 29.363 29.700 -0.036 0.000 0.947 255 E HN 0.783 nan 8.360 nan 0.000 0.478 256 G N 4.265 112.988 108.800 -0.128 0.000 2.284 256 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.201 256 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.201 256 G C -0.134 174.682 174.900 -0.140 0.000 0.998 256 G CA -0.093 44.926 45.100 -0.134 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.372 121.679 120.400 -0.155 0.000 2.357 257 D HA 0.520 5.159 4.640 -0.000 0.000 0.242 257 D C 0.486 176.706 176.300 -0.132 0.000 1.153 257 D CA 0.458 54.375 54.000 -0.139 0.000 0.918 257 D CB 0.815 41.529 40.800 -0.143 0.000 1.181 257 D HN 0.537 nan 8.370 nan 0.000 0.435 258 E N 0.230 120.368 120.200 -0.103 0.000 2.266 258 E HA 0.471 4.821 4.350 -0.000 0.000 0.268 258 E C -0.645 175.919 176.600 -0.059 0.000 0.879 258 E CA -0.690 55.658 56.400 -0.087 0.000 0.762 258 E CB 2.076 31.743 29.700 -0.055 0.000 1.199 258 E HN 0.181 nan 8.360 nan 0.000 0.422 259 L N 2.774 123.969 121.223 -0.047 0.000 2.317 259 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 259 L C -0.308 176.686 176.870 0.206 0.000 1.024 259 L CA -0.625 54.246 54.840 0.052 0.000 0.810 259 L CB 1.361 43.417 42.059 -0.005 0.000 1.240 259 L HN 0.557 nan 8.230 nan 0.000 0.427 260 Q N 3.175 123.106 119.800 0.218 0.000 2.379 260 Q HA 0.619 4.958 4.340 -0.000 0.000 0.278 260 Q C -1.575 174.386 176.000 -0.065 0.000 1.068 260 Q CA -0.869 55.050 55.803 0.194 0.000 0.816 260 Q CB 2.974 31.832 28.738 0.199 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.966 123.016 121.223 -0.290 0.000 2.280 261 L HA 0.870 5.210 4.340 -0.000 0.000 0.287 261 L C -1.337 175.381 176.870 -0.254 0.000 1.023 261 L CA -0.511 54.057 54.840 -0.453 0.000 0.819 261 L CB 1.190 42.718 42.059 -0.885 0.000 1.212 261 L HN 0.920 nan 8.230 nan 0.000 0.420 262 A N 6.378 129.010 122.820 -0.314 0.000 2.355 262 A HA 0.691 5.011 4.320 -0.000 0.000 0.317 262 A C -0.760 176.669 177.584 -0.258 0.000 1.094 262 A CA -0.570 51.106 52.037 -0.602 0.000 0.764 262 A CB 1.033 19.557 19.000 -0.792 0.000 1.230 262 A HN 0.716 nan 8.150 nan 0.000 0.448 263 I N 4.195 124.620 120.570 -0.241 0.000 2.306 263 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 263 I C -1.895 174.255 176.117 0.055 0.000 1.036 263 I CA -1.936 59.363 61.300 -0.001 0.000 1.221 263 I CB 1.846 39.876 38.000 0.049 0.000 1.385 263 I HN 0.440 nan 8.210 nan 0.000 0.472 264 P HA 0.125 nan 4.420 nan 0.000 0.235 264 P C -0.616 176.600 177.300 -0.140 0.000 1.765 264 P CA 0.104 63.178 63.100 -0.043 0.000 1.034 264 P CB -0.090 31.610 31.700 0.001 0.000 1.984 265 R N 0.810 121.250 120.500 -0.099 0.000 2.561 265 R HA 0.279 4.618 4.340 -0.000 0.000 0.266 265 R C -0.436 175.836 176.300 -0.046 0.000 1.091 265 R CA -0.745 55.310 56.100 -0.075 0.000 0.927 265 R CB 1.767 32.043 30.300 -0.041 0.000 1.240 265 R HN 0.244 nan 8.270 nan 0.000 0.449 266 E N 2.170 122.343 120.200 -0.044 0.000 2.344 266 E HA 0.001 4.351 4.350 -0.000 0.000 0.270 266 E C -0.042 176.560 176.600 0.003 0.000 1.021 266 E CA -0.061 56.330 56.400 -0.015 0.000 0.887 266 E CB 0.432 30.121 29.700 -0.019 0.000 0.997 266 E HN 0.389 nan 8.360 nan 0.000 0.429 267 N N 1.569 120.278 118.700 0.015 0.000 2.688 267 N HA -0.217 4.523 4.740 -0.000 0.000 0.258 267 N C -1.148 174.370 175.510 0.014 0.000 1.016 267 N CA 0.547 53.606 53.050 0.014 0.000 0.747 267 N CB -0.573 37.920 38.487 0.010 0.000 0.895 267 N HN 0.559 nan 8.380 nan 0.000 0.543 268 A N 1.360 124.192 122.820 0.020 0.000 2.498 268 A HA 0.138 4.458 4.320 -0.000 0.000 0.239 268 A C 0.668 178.270 177.584 0.030 0.000 1.068 268 A CA 0.232 52.293 52.037 0.040 0.000 0.766 268 A CB 0.395 19.436 19.000 0.068 0.000 1.003 268 A HN 0.339 nan 8.150 nan 0.000 0.497 269 Q N 1.635 121.466 119.800 0.051 0.000 2.456 269 Q HA 0.423 4.763 4.340 -0.000 0.000 0.234 269 Q C -0.188 175.827 176.000 0.024 0.000 1.061 269 Q CA 0.173 55.994 55.803 0.030 0.000 0.896 269 Q CB 0.431 29.191 28.738 0.036 0.000 1.233 269 Q HN 0.723 nan 8.270 nan 0.000 0.506 270 I N -2.369 118.174 120.570 -0.046 0.000 3.170 270 I HA 0.689 4.859 4.170 -0.000 0.000 0.312 270 I C -0.110 175.940 176.117 -0.111 0.000 1.085 270 I CA -1.150 60.070 61.300 -0.134 0.000 0.999 270 I CB 2.132 39.976 38.000 -0.260 0.000 1.233 270 I HN 0.122 nan 8.210 nan 0.000 0.467 271 S N 1.349 116.969 115.700 -0.132 0.000 2.489 271 S HA 0.569 5.039 4.470 -0.000 0.000 0.291 271 S C 0.036 174.582 174.600 -0.090 0.000 1.151 271 S CA -0.787 57.364 58.200 -0.080 0.000 1.082 271 S CB 0.884 64.054 63.200 -0.050 0.000 1.019 271 S HN 0.620 nan 8.310 nan 0.000 0.492 272 L N 3.249 124.436 121.223 -0.060 0.000 2.928 272 L HA 0.352 4.692 4.340 -0.000 0.000 0.246 272 L C -0.321 176.550 176.870 0.003 0.000 1.239 272 L CA -0.251 54.555 54.840 -0.057 0.000 1.035 272 L CB -0.013 42.003 42.059 -0.072 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.717 121.132 120.400 0.026 0.000 2.308 273 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 273 D C 1.241 177.614 176.300 0.122 0.000 1.127 273 D CA 0.114 54.152 54.000 0.064 0.000 0.876 273 D CB 2.262 43.098 40.800 0.059 0.000 1.176 273 D HN 0.167 nan 8.370 nan 0.000 0.446 274 G N 1.684 110.569 108.800 0.141 0.000 2.586 274 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 274 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 274 G C 0.805 175.856 174.900 0.252 0.000 1.128 274 G CA 0.272 45.498 45.100 0.210 0.000 0.774 274 G HN 0.496 nan 8.290 nan 0.000 0.543 275 D N -0.819 119.707 120.400 0.210 0.000 2.369 275 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 275 D C 1.402 177.905 176.300 0.338 0.000 1.077 275 D CA -0.106 54.020 54.000 0.211 0.000 0.842 275 D CB 0.421 41.293 40.800 0.120 0.000 0.947 275 D HN 0.162 nan 8.370 nan 0.000 0.509 276 V N -0.616 119.502 119.914 0.340 0.000 3.408 276 V HA 0.186 4.306 4.120 -0.000 0.000 0.263 276 V C -0.260 175.910 176.094 0.128 0.000 1.503 276 V CA 0.756 63.210 62.300 0.257 0.000 1.046 276 V CB 0.998 32.896 31.823 0.126 0.000 0.851 276 V HN 0.127 nan 8.190 nan 0.000 0.435 277 T N 3.028 117.689 114.554 0.178 0.000 2.963 277 T HA 0.612 4.962 4.350 -0.000 0.000 0.328 277 T C -0.962 173.938 174.700 0.333 0.000 1.048 277 T CA -0.179 61.944 62.100 0.038 0.000 1.033 277 T CB 0.471 69.321 68.868 -0.029 0.000 1.010 277 T HN 0.327 nan 8.240 nan 0.000 0.469 278 F N 1.090 121.209 119.950 0.281 0.000 2.664 278 F HA 0.933 5.460 4.527 -0.000 0.000 0.317 278 F C -1.708 174.092 175.800 -0.000 0.000 1.108 278 F CA -2.027 56.106 58.000 0.222 0.000 0.957 278 F CB 1.406 40.523 39.000 0.195 0.000 1.365 278 F HN 0.330 nan 8.300 nan 0.000 0.475 279 F N 0.646 120.372 119.950 -0.374 0.000 2.605 279 F HA 0.817 5.344 4.527 -0.000 0.000 0.320 279 F C -0.776 174.592 175.800 -0.720 0.000 1.159 279 F CA -1.071 56.502 58.000 -0.712 0.000 0.999 279 F CB 1.799 40.042 39.000 -1.262 0.000 1.258 279 F HN 0.997 nan 8.300 nan 0.000 0.464 280 G N 2.451 110.502 108.800 -1.248 0.000 2.660 280 G HA2 0.838 4.798 3.960 -0.000 0.000 0.290 280 G HA3 0.838 4.798 3.960 -0.000 0.000 0.290 280 G C -2.386 171.807 174.900 -1.177 0.000 1.432 280 G CA -0.381 43.964 45.100 -1.259 0.000 0.807 280 G HN 1.166 nan 8.290 nan 0.000 0.485 281 A N -0.491 122.001 122.820 -0.546 0.000 2.475 281 A HA 0.831 5.150 4.320 -0.000 0.000 0.301 281 A C -1.689 175.993 177.584 0.164 0.000 1.059 281 A CA -0.617 51.320 52.037 -0.167 0.000 0.710 281 A CB 2.079 20.917 19.000 -0.269 0.000 1.288 281 A HN 1.754 nan 8.150 nan 0.000 0.408 282 L N 0.999 122.453 121.223 0.384 0.000 2.385 282 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 282 L C -0.286 176.791 176.870 0.346 0.000 0.990 282 L CA -0.366 54.698 54.840 0.374 0.000 0.821 282 L CB 1.750 44.061 42.059 0.420 0.000 1.279 282 L HN 0.699 nan 8.230 nan 0.000 0.412 283 K N 5.244 125.740 120.400 0.159 0.000 2.276 283 K HA 0.488 4.808 4.320 -0.000 0.000 0.285 283 K C -0.987 175.521 176.600 -0.153 0.000 1.062 283 K CA -0.475 55.648 56.287 -0.274 0.000 0.918 283 K CB 0.550 32.798 32.500 -0.420 0.000 1.055 283 K HN 0.750 nan 8.250 nan 0.000 0.477 284 L N 5.198 126.328 121.223 -0.155 0.000 2.417 284 L HA 0.216 4.556 4.340 -0.000 0.000 0.268 284 L C 0.632 177.461 176.870 -0.069 0.000 1.158 284 L CA -0.645 54.165 54.840 -0.050 0.000 0.819 284 L CB 0.458 42.527 42.059 0.017 0.000 1.112 284 L HN 0.596 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