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_h 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 0.000 176.094 176.094 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.534 118.090 114.554 0.004 0.000 2.900 143 T HA 0.491 4.842 4.350 0.000 0.000 0.295 143 T C -0.716 173.990 174.700 0.010 0.000 1.044 143 T CA -0.534 61.572 62.100 0.009 0.000 0.995 143 T CB 2.405 71.283 68.868 0.018 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.368 122.179 119.800 0.018 0.000 2.390 144 Q HA 0.235 4.575 4.340 0.000 0.000 0.249 144 Q C -0.717 175.317 176.000 0.056 0.000 0.996 144 Q CA -0.689 55.127 55.803 0.022 0.000 0.899 144 Q CB 0.623 29.376 28.738 0.025 0.000 1.216 144 Q HN 0.512 nan 8.270 nan 0.000 0.465 145 D N 1.753 122.184 120.400 0.052 0.000 2.362 145 D HA 0.247 4.887 4.640 0.000 0.000 0.242 145 D C -0.127 176.249 176.300 0.128 0.000 1.132 145 D CA 0.032 54.085 54.000 0.088 0.000 0.907 145 D CB 0.802 41.650 40.800 0.079 0.000 1.195 145 D HN 0.598 nan 8.370 nan 0.000 0.429 146 C N -0.026 119.358 119.300 0.139 0.000 3.302 146 C HA 0.762 5.222 4.460 0.000 0.000 0.347 146 C C -1.181 173.764 174.990 -0.076 0.000 1.218 146 C CA -1.168 57.923 59.018 0.121 0.000 1.234 146 C CB 0.077 27.958 27.740 0.235 0.000 1.551 146 C HN 0.683 nan 8.230 nan 0.000 0.501 147 L N 1.397 122.469 121.223 -0.253 0.000 2.422 147 L HA 0.794 5.134 4.340 0.000 0.000 0.264 147 L C -0.950 175.546 176.870 -0.622 0.000 0.984 147 L CA -0.063 54.454 54.840 -0.539 0.000 0.819 147 L CB 2.000 43.847 42.059 -0.354 0.000 1.330 147 L HN 1.034 nan 8.230 nan 0.000 0.410 148 Q N 3.799 123.115 119.800 -0.808 0.000 2.372 148 Q HA 0.697 5.037 4.340 0.000 0.000 0.273 148 Q C -2.097 173.702 176.000 -0.335 0.000 1.078 148 Q CA -0.717 54.794 55.803 -0.486 0.000 0.806 148 Q CB 2.402 30.993 28.738 -0.245 0.000 1.332 148 Q HN 0.726 nan 8.270 nan 0.000 0.435 149 L N 4.376 125.430 121.223 -0.282 0.000 2.370 149 L HA 0.701 5.041 4.340 0.000 0.000 0.266 149 L C -0.453 176.465 176.870 0.079 0.000 1.002 149 L CA -1.066 53.682 54.840 -0.153 0.000 0.818 149 L CB 2.010 43.828 42.059 -0.402 0.000 1.325 149 L HN 0.673 nan 8.230 nan 0.000 0.418 150 I N -0.865 119.899 120.570 0.324 0.000 2.828 150 I HA 0.816 4.986 4.170 0.000 0.000 0.302 150 I C 0.036 176.494 176.117 0.569 0.000 1.101 150 I CA -1.001 60.584 61.300 0.475 0.000 1.031 150 I CB 2.060 40.242 38.000 0.303 0.000 1.231 150 I HN 0.624 nan 8.210 nan 0.000 0.427 151 A N 2.516 125.609 122.820 0.456 0.000 2.531 151 A HA 0.095 4.415 4.320 0.000 0.000 0.236 151 A C -0.264 177.372 177.584 0.088 0.000 1.062 151 A CA 0.310 52.416 52.037 0.115 0.000 0.760 151 A CB -0.127 18.860 19.000 -0.021 0.000 0.995 151 A HN 0.812 nan 8.150 nan 0.000 0.501 152 D N 1.562 121.966 120.400 0.007 0.000 2.467 152 D HA 0.297 4.937 4.640 0.000 0.000 0.220 152 D C 1.192 177.483 176.300 -0.016 0.000 1.103 152 D CA 0.320 54.332 54.000 0.020 0.000 0.886 152 D CB 0.319 41.133 40.800 0.022 0.000 1.025 152 D HN 0.378 nan 8.370 nan 0.000 0.514 153 S N 2.624 118.324 115.700 0.000 0.000 2.537 153 S HA -0.112 4.358 4.470 0.000 0.000 0.240 153 S C 1.101 175.696 174.600 -0.009 0.000 0.981 153 S CA 0.379 58.573 58.200 -0.010 0.000 0.948 153 S CB 0.006 63.209 63.200 0.005 0.000 0.759 153 S HN 0.464 nan 8.310 nan 0.000 0.531 154 E N 1.061 121.259 120.200 -0.004 0.000 2.479 154 E HA 0.190 4.540 4.350 0.000 0.000 0.193 154 E C -0.140 176.454 176.600 -0.011 0.000 1.049 154 E CA 0.251 56.649 56.400 -0.003 0.000 0.870 154 E CB 0.435 30.138 29.700 0.006 0.000 0.944 154 E HN 0.439 nan 8.360 nan 0.000 0.492 155 T N 2.146 116.686 114.554 -0.022 0.000 2.907 155 T HA 0.405 4.755 4.350 0.000 0.000 0.292 155 T C -2.584 172.091 174.700 -0.042 0.000 1.043 155 T CA -1.337 60.745 62.100 -0.030 0.000 1.003 155 T CB 2.678 71.526 68.868 -0.034 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.277 nan 4.420 nan 0.000 0.284 156 P C -0.196 177.072 177.300 -0.053 0.000 1.258 156 P CA -0.475 62.601 63.100 -0.040 0.000 0.824 156 P CB 0.332 32.016 31.700 -0.026 0.000 1.038 157 T N -0.303 114.217 114.554 -0.057 0.000 2.946 157 T HA 0.186 4.536 4.350 0.000 0.000 0.311 157 T C 0.694 175.381 174.700 -0.022 0.000 1.063 157 T CA -0.340 61.723 62.100 -0.062 0.000 1.139 157 T CB -0.283 68.552 68.868 -0.055 0.000 0.994 157 T HN 0.210 nan 8.240 nan 0.000 0.547 158 I N 2.944 123.514 120.570 0.000 0.000 2.371 158 I HA 0.166 4.336 4.170 0.000 0.000 0.290 158 I C 0.543 176.728 176.117 0.114 0.000 1.028 158 I CA -0.641 60.681 61.300 0.037 0.000 1.345 158 I CB 0.874 38.885 38.000 0.019 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.884 126.733 119.800 0.081 0.000 2.307 159 Q HA 0.389 4.729 4.340 0.000 0.000 0.262 159 Q C -0.587 175.484 176.000 0.118 0.000 0.961 159 Q CA -0.380 55.489 55.803 0.110 0.000 0.882 159 Q CB 2.175 30.949 28.738 0.060 0.000 1.264 159 Q HN 0.517 nan 8.270 nan 0.000 0.446 160 K N 0.847 121.368 120.400 0.202 0.000 3.309 160 K HA 0.279 4.599 4.320 0.000 0.000 0.187 160 K C -0.308 176.416 176.600 0.207 0.000 1.085 160 K CA -0.264 56.128 56.287 0.175 0.000 0.867 160 K CB 1.044 33.643 32.500 0.165 0.000 0.846 160 K HN 0.932 nan 8.250 nan 0.000 0.522 161 G N 1.007 109.886 108.800 0.131 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 0.379 175.320 174.900 0.068 0.000 0.563 161 G CA 0.405 45.556 45.100 0.085 0.000 0.945 161 G HN 0.366 nan 8.290 nan 0.000 0.470 162 S N 0.211 115.887 115.700 -0.039 0.000 1.811 162 S HA -0.262 4.208 4.470 0.000 0.000 0.234 162 S C 0.797 175.201 174.600 -0.327 0.000 0.947 162 S CA 2.088 60.150 58.200 -0.231 0.000 1.485 162 S CB -1.246 61.727 63.200 -0.378 0.000 1.892 162 S HN 1.362 nan 8.310 nan 0.000 0.542 163 Y N 1.002 121.324 120.300 0.037 0.000 2.528 163 Y HA 0.641 5.191 4.550 0.000 0.000 0.335 163 Y C 0.511 176.414 175.900 0.005 0.000 1.093 163 Y CA -0.611 57.474 58.100 -0.025 0.000 1.134 163 Y CB 1.725 40.165 38.460 -0.033 0.000 1.253 163 Y HN -0.004 nan 8.280 nan 0.000 0.478 164 T N 2.933 117.510 114.554 0.039 0.000 2.879 164 T HA 0.499 4.849 4.350 0.000 0.000 0.290 164 T C -1.289 173.312 174.700 -0.165 0.000 0.993 164 T CA -0.684 61.435 62.100 0.033 0.000 0.975 164 T CB 0.262 69.131 68.868 0.001 0.000 0.981 164 T HN 0.206 nan 8.240 nan 0.000 0.439 165 F N 1.573 121.495 119.950 -0.046 0.000 2.450 165 F HA 0.565 5.092 4.527 0.000 0.000 0.332 165 F C 0.322 175.968 175.800 -0.257 0.000 1.093 165 F CA -1.164 56.764 58.000 -0.120 0.000 1.003 165 F CB 1.197 40.142 39.000 -0.092 0.000 1.151 165 F HN 0.190 nan 8.300 nan 0.000 0.474 166 V N 4.662 124.388 119.914 -0.315 0.000 2.583 166 V HA 0.237 4.357 4.120 0.000 0.000 0.287 166 V C -1.994 173.585 176.094 -0.860 0.000 1.051 166 V CA -1.595 60.289 62.300 -0.694 0.000 1.010 166 V CB 0.913 32.007 31.823 -1.215 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.139 nan 4.420 nan 0.000 0.284 167 P C -0.898 176.183 177.300 -0.364 0.000 1.343 167 P CA -0.353 62.532 63.100 -0.358 0.000 0.826 167 P CB 0.239 31.828 31.700 -0.185 0.000 0.956 168 W N 4.063 125.386 121.300 0.039 0.000 2.237 168 W HA 0.459 5.119 4.660 0.000 0.000 0.335 168 W C 0.127 176.667 176.519 0.035 0.000 1.230 168 W CA -0.782 56.592 57.345 0.048 0.000 1.253 168 W CB 0.798 30.303 29.460 0.075 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.648 125.087 121.223 0.360 0.000 2.410 169 L HA 0.470 4.810 4.340 0.000 0.000 0.270 169 L C -1.008 175.963 176.870 0.169 0.000 0.983 169 L CA -1.077 53.883 54.840 0.200 0.000 0.822 169 L CB 1.353 43.505 42.059 0.155 0.000 1.285 169 L HN 0.365 nan 8.230 nan 0.000 0.409 170 L N 3.341 124.624 121.223 0.099 0.000 2.477 170 L HA 0.203 4.543 4.340 0.000 0.000 0.272 170 L C 1.205 178.112 176.870 0.062 0.000 1.157 170 L CA 1.008 55.873 54.840 0.041 0.000 0.889 170 L CB 1.018 43.085 42.059 0.014 0.000 1.158 170 L HN 0.898 nan 8.230 nan 0.000 0.473 171 S N 5.164 120.891 115.700 0.045 0.000 2.371 171 S HA 0.190 4.660 4.470 0.000 0.000 0.221 171 S C 0.052 174.790 174.600 0.231 0.000 1.036 171 S CA 0.738 59.017 58.200 0.133 0.000 0.965 171 S CB -0.059 63.234 63.200 0.156 0.000 0.845 171 S HN 0.687 nan 8.310 nan 0.000 0.475 172 F N -0.257 119.699 119.950 0.010 0.000 2.725 172 F HA 0.598 5.125 4.527 0.000 0.000 0.311 172 F C -1.402 174.398 175.800 -0.001 0.000 1.121 172 F CA -1.209 56.795 58.000 0.007 0.000 0.978 172 F CB 0.864 39.869 39.000 0.009 0.000 1.274 172 F HN -0.056 nan 8.300 nan 0.000 0.440 173 K N 3.844 124.275 120.400 0.052 0.000 2.507 173 K HA 0.584 4.904 4.320 0.000 0.000 0.252 173 K C -1.719 174.977 176.600 0.159 0.000 0.943 173 K CA -0.758 55.495 56.287 -0.056 0.000 0.808 173 K CB 1.964 34.435 32.500 -0.048 0.000 1.142 173 K HN 1.020 nan 8.250 nan 0.000 0.426 174 R N 3.064 123.672 120.500 0.180 0.000 2.534 174 R HA 0.510 4.851 4.340 0.000 0.000 0.301 174 R C -0.357 176.012 176.300 0.115 0.000 0.961 174 R CA 0.473 56.697 56.100 0.207 0.000 0.871 174 R CB 1.512 32.002 30.300 0.317 0.000 1.170 174 R HN 0.959 nan 8.270 nan 0.000 0.446 175 G N 1.431 110.281 108.800 0.083 0.000 2.615 175 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 175 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 175 G C 0.050 174.977 174.900 0.045 0.000 1.339 175 G CA 0.014 45.150 45.100 0.060 0.000 0.884 175 G HN 0.758 nan 8.290 nan 0.000 0.559 176 S N -1.679 114.046 115.700 0.042 0.000 2.733 176 S HA 0.595 5.065 4.470 0.000 0.000 0.247 176 S C 2.006 176.630 174.600 0.040 0.000 1.043 176 S CA 1.109 59.328 58.200 0.032 0.000 1.066 176 S CB 0.867 64.083 63.200 0.026 0.000 1.045 176 S HN 2.120 nan 8.310 nan 0.000 0.586 177 A N 1.509 124.369 122.820 0.067 0.000 2.014 177 A HA 0.479 4.799 4.320 0.000 0.000 0.218 177 A C 0.728 178.369 177.584 0.095 0.000 1.163 177 A CA 0.562 52.667 52.037 0.114 0.000 0.652 177 A CB -0.249 18.863 19.000 0.187 0.000 0.808 177 A HN 0.544 nan 8.150 nan 0.000 0.449 178 L N -0.866 120.385 121.223 0.045 0.000 2.354 178 L HA 0.622 4.962 4.340 0.000 0.000 0.269 178 L C -0.475 176.353 176.870 -0.069 0.000 1.005 178 L CA -0.520 54.295 54.840 -0.042 0.000 0.819 178 L CB 2.153 44.170 42.059 -0.070 0.000 1.311 178 L HN 0.198 nan 8.230 nan 0.000 0.423 179 E N 0.682 120.822 120.200 -0.099 0.000 2.408 179 E HA 0.271 4.621 4.350 0.000 0.000 0.275 179 E C -1.591 174.947 176.600 -0.103 0.000 0.935 179 E CA -0.772 55.578 56.400 -0.084 0.000 0.775 179 E CB 2.945 32.611 29.700 -0.056 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.311 122.462 120.200 -0.081 0.000 2.197 180 E HA 0.223 4.573 4.350 0.000 0.000 0.281 180 E C -1.253 175.326 176.600 -0.035 0.000 0.995 180 E CA -0.300 56.060 56.400 -0.066 0.000 0.808 180 E CB 1.135 30.808 29.700 -0.044 0.000 1.093 180 E HN 0.278 nan 8.360 nan 0.000 0.394 181 K N 4.385 124.771 120.400 -0.024 0.000 2.637 181 K HA 0.100 4.420 4.320 0.000 0.000 0.248 181 K C -1.044 175.556 176.600 -0.001 0.000 0.971 181 K CA -0.280 55.997 56.287 -0.016 0.000 0.858 181 K CB 0.753 33.234 32.500 -0.031 0.000 1.170 181 K HN 0.652 nan 8.250 nan 0.000 0.443 182 E N 3.222 123.425 120.200 0.005 0.000 2.228 182 E HA -0.353 3.997 4.350 0.000 0.000 0.213 182 E C -0.463 176.156 176.600 0.031 0.000 1.282 182 E CA 0.725 57.127 56.400 0.004 0.000 0.707 182 E CB -1.120 28.567 29.700 -0.021 0.000 1.150 182 E HN 0.905 nan 8.360 nan 0.000 0.362 183 N N -0.680 118.072 118.700 0.086 0.000 2.741 183 N HA -0.209 4.531 4.740 0.000 0.000 0.251 183 N C -0.714 174.954 175.510 0.265 0.000 1.112 183 N CA 1.769 54.938 53.050 0.199 0.000 0.750 183 N CB -0.170 38.404 38.487 0.145 0.000 1.119 183 N HN 0.350 nan 8.380 nan 0.000 0.561 184 K N 0.064 120.547 120.400 0.139 0.000 2.444 184 K HA 0.569 4.889 4.320 0.000 0.000 0.252 184 K C -0.277 176.328 176.600 0.008 0.000 0.993 184 K CA -0.684 55.676 56.287 0.121 0.000 0.847 184 K CB 1.694 34.234 32.500 0.066 0.000 1.340 184 K HN -0.004 nan 8.250 nan 0.000 0.446 185 I N 2.629 123.168 120.570 -0.052 0.000 2.315 185 I HA 0.180 4.350 4.170 0.000 0.000 0.291 185 I C -0.762 175.257 176.117 -0.165 0.000 1.006 185 I CA -0.828 60.355 61.300 -0.194 0.000 1.265 185 I CB 0.929 38.691 38.000 -0.398 0.000 1.387 185 I HN 0.256 nan 8.210 nan 0.000 0.475 186 L N 8.536 129.669 121.223 -0.151 0.000 2.282 186 L HA 0.468 4.808 4.340 0.000 0.000 0.288 186 L C -0.415 176.357 176.870 -0.164 0.000 1.033 186 L CA -0.277 54.482 54.840 -0.135 0.000 0.807 186 L CB 1.558 43.562 42.059 -0.091 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.209 126.010 119.914 -0.188 0.000 2.546 187 V HA 0.352 4.472 4.120 0.000 0.000 0.284 187 V C 0.732 176.769 176.094 -0.095 0.000 1.050 187 V CA -0.428 61.753 62.300 -0.199 0.000 0.981 187 V CB 1.058 32.714 31.823 -0.277 0.000 0.990 187 V HN 0.776 nan 8.190 nan 0.000 0.474 188 K N 2.687 123.068 120.400 -0.033 0.000 2.402 188 K HA 0.376 4.696 4.320 0.000 0.000 0.204 188 K C -0.011 176.607 176.600 0.030 0.000 1.056 188 K CA 0.103 56.386 56.287 -0.006 0.000 1.069 188 K CB 1.197 33.696 32.500 -0.001 0.000 0.888 188 K HN 0.699 nan 8.250 nan 0.000 0.546 189 E N 0.937 121.186 120.200 0.081 0.000 2.287 189 E HA 0.177 4.527 4.350 0.000 0.000 0.274 189 E C -1.236 175.457 176.600 0.155 0.000 0.896 189 E CA -0.246 56.213 56.400 0.099 0.000 0.788 189 E CB 1.896 31.657 29.700 0.101 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.560 116.163 114.554 0.082 0.000 2.946 190 T HA 0.457 4.807 4.350 0.000 0.000 0.311 190 T C 0.341 175.082 174.700 0.069 0.000 1.063 190 T CA 0.488 62.634 62.100 0.076 0.000 1.139 190 T CB 0.803 69.679 68.868 0.014 0.000 0.994 190 T HN 0.717 nan 8.240 nan 0.000 0.547 191 G N 1.141 109.987 108.800 0.076 0.000 2.317 191 G HA2 0.374 4.334 3.960 0.000 0.000 0.293 191 G HA3 0.374 4.334 3.960 0.000 0.000 0.293 191 G C -2.243 172.559 174.900 -0.163 0.000 1.287 191 G CA -0.984 44.044 45.100 -0.120 0.000 0.850 191 G HN 0.484 nan 8.290 nan 0.000 0.515 192 Y N -0.156 120.087 120.300 -0.095 0.000 2.326 192 Y HA 0.734 5.284 4.550 0.000 0.000 0.337 192 Y C -0.119 175.704 175.900 -0.130 0.000 1.023 192 Y CA -0.263 57.853 58.100 0.026 0.000 1.143 192 Y CB 1.326 39.800 38.460 0.023 0.000 1.183 192 Y HN 0.369 nan 8.280 nan 0.000 0.485 193 F N 2.777 122.877 119.950 0.250 0.000 2.561 193 F HA 0.420 4.947 4.527 0.000 0.000 0.321 193 F C -0.850 175.119 175.800 0.281 0.000 1.065 193 F CA -1.485 56.643 58.000 0.213 0.000 0.934 193 F CB 1.323 40.390 39.000 0.112 0.000 1.215 193 F HN 0.260 nan 8.300 nan 0.000 0.471 194 F N 4.111 124.258 119.950 0.327 0.000 2.332 194 F HA 0.660 5.187 4.527 0.000 0.000 0.368 194 F C -0.872 175.094 175.800 0.276 0.000 1.110 194 F CA -0.998 57.153 58.000 0.252 0.000 1.087 194 F CB 0.158 39.272 39.000 0.190 0.000 1.235 194 F HN 0.236 nan 8.300 nan 0.000 0.470 195 I N 7.530 127.932 120.570 -0.280 0.000 2.437 195 I HA 0.376 4.546 4.170 0.000 0.000 0.298 195 I C -1.087 174.739 176.117 -0.486 0.000 0.984 195 I CA -1.055 60.084 61.300 -0.269 0.000 1.214 195 I CB 1.400 39.397 38.000 -0.005 0.000 1.365 195 I HN 0.592 nan 8.210 nan 0.000 0.469 196 Y N 2.697 122.771 120.300 -0.377 0.000 2.544 196 Y HA 0.912 5.462 4.550 0.000 0.000 0.342 196 Y C -0.542 175.285 175.900 -0.121 0.000 1.062 196 Y CA -1.198 56.669 58.100 -0.389 0.000 1.023 196 Y CB 1.779 40.063 38.460 -0.293 0.000 1.308 196 Y HN 0.630 nan 8.280 nan 0.000 0.457 197 G N 1.877 110.559 108.800 -0.198 0.000 2.759 197 G HA2 0.492 4.452 3.960 0.000 0.000 0.297 197 G HA3 0.492 4.452 3.960 0.000 0.000 0.297 197 G C -2.573 172.137 174.900 -0.316 0.000 1.434 197 G CA -0.957 44.045 45.100 -0.163 0.000 0.980 197 G HN 0.893 nan 8.290 nan 0.000 0.531 198 Q N 0.741 120.221 119.800 -0.533 0.000 2.359 198 Q HA 0.733 5.073 4.340 0.000 0.000 0.274 198 Q C -1.784 173.934 176.000 -0.470 0.000 1.074 198 Q CA -0.729 54.811 55.803 -0.439 0.000 0.810 198 Q CB 2.937 31.370 28.738 -0.509 0.000 1.342 198 Q HN 0.482 nan 8.270 nan 0.000 0.427 199 V N 3.345 123.094 119.914 -0.277 0.000 2.789 199 V HA 0.449 4.569 4.120 0.000 0.000 0.311 199 V C -1.190 174.698 176.094 -0.344 0.000 1.073 199 V CA -0.910 61.152 62.300 -0.396 0.000 0.921 199 V CB 1.861 33.309 31.823 -0.625 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.953 125.964 121.223 -0.354 0.000 2.262 200 L HA 0.575 4.915 4.340 0.000 0.000 0.288 200 L C -1.085 175.587 176.870 -0.329 0.000 1.035 200 L CA -0.062 54.656 54.840 -0.204 0.000 0.820 200 L CB 0.350 42.362 42.059 -0.077 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.544 122.850 120.300 0.009 0.000 2.313 201 Y HA 0.430 4.980 4.550 0.000 0.000 0.332 201 Y C 1.345 177.244 175.900 -0.002 0.000 1.071 201 Y CA -0.027 58.072 58.100 -0.003 0.000 1.169 201 Y CB 1.510 39.967 38.460 -0.006 0.000 1.192 201 Y HN 0.673 nan 8.280 nan 0.000 0.487 202 T N -2.337 112.285 114.554 0.113 0.000 3.288 202 T HA 0.126 4.476 4.350 0.000 0.000 0.293 202 T C -0.385 174.357 174.700 0.070 0.000 1.008 202 T CA -0.555 61.587 62.100 0.070 0.000 0.929 202 T CB -0.160 68.726 68.868 0.030 0.000 1.152 202 T HN 0.512 nan 8.240 nan 0.000 0.517 203 D N 1.278 121.740 120.400 0.104 0.000 2.255 203 D HA 0.309 4.949 4.640 0.000 0.000 0.249 203 D C 0.721 177.048 176.300 0.045 0.000 1.078 203 D CA -0.382 53.662 54.000 0.072 0.000 0.896 203 D CB 2.007 42.860 40.800 0.089 0.000 1.194 203 D HN 0.041 nan 8.370 nan 0.000 0.429 204 K N 0.720 121.141 120.400 0.035 0.000 2.418 204 K HA 0.048 4.368 4.320 0.000 0.000 0.195 204 K C 0.346 176.969 176.600 0.037 0.000 1.035 204 K CA 0.231 56.538 56.287 0.033 0.000 1.003 204 K CB -0.009 32.509 32.500 0.031 0.000 0.793 204 K HN 0.348 nan 8.250 nan 0.000 0.494 205 T N 0.993 115.566 114.554 0.032 0.000 2.939 205 T HA -0.127 4.223 4.350 0.000 0.000 0.319 205 T C 0.923 175.653 174.700 0.050 0.000 1.082 205 T CA 0.573 62.708 62.100 0.057 0.000 1.133 205 T CB 0.174 69.052 68.868 0.018 0.000 1.019 205 T HN 0.399 nan 8.240 nan 0.000 0.548 206 Y N 1.312 121.590 120.300 -0.037 0.000 2.298 206 Y HA 0.172 4.722 4.550 0.000 0.000 0.287 206 Y C 0.629 176.496 175.900 -0.055 0.000 1.164 206 Y CA 0.513 58.590 58.100 -0.038 0.000 1.229 206 Y CB 0.069 38.508 38.460 -0.034 0.000 0.977 206 Y HN 0.599 nan 8.280 nan 0.000 0.538 207 A N 1.419 123.703 122.820 -0.894 0.000 2.465 207 A HA 0.648 4.968 4.320 0.000 0.000 0.292 207 A C -0.932 176.318 177.584 -0.557 0.000 1.041 207 A CA -0.924 50.634 52.037 -0.798 0.000 0.718 207 A CB 1.046 19.355 19.000 -1.153 0.000 1.266 207 A HN 0.198 nan 8.150 nan 0.000 0.403 208 M N 0.946 120.247 119.600 -0.499 0.000 2.777 208 M HA 0.897 5.377 4.480 0.000 0.000 0.307 208 M C 0.510 176.327 176.300 -0.806 0.000 1.228 208 M CA -0.087 54.812 55.300 -0.669 0.000 0.871 208 M CB 1.662 33.758 32.600 -0.839 0.000 1.721 208 M HN 1.619 nan 8.290 nan 0.000 0.487 209 G N 0.126 108.344 108.800 -0.970 0.000 2.337 209 G HA2 0.451 4.411 3.960 0.000 0.000 0.298 209 G HA3 0.451 4.411 3.960 0.000 0.000 0.298 209 G C -2.008 172.837 174.900 -0.092 0.000 1.335 209 G CA -0.781 44.000 45.100 -0.531 0.000 0.875 209 G HN 1.095 nan 8.290 nan 0.000 0.579 210 H N -2.125 116.946 119.070 0.002 0.000 2.960 210 H HA 0.832 5.388 4.556 0.000 0.000 0.338 210 H C -0.975 174.334 175.328 -0.032 0.000 1.261 210 H CA -1.294 54.758 56.048 0.007 0.000 1.136 210 H CB 1.555 31.341 29.762 0.040 0.000 1.875 210 H HN 0.558 nan 8.280 nan 0.000 0.550 211 L N 1.433 122.697 121.223 0.068 0.000 2.362 211 L HA 0.481 4.821 4.340 0.000 0.000 0.275 211 L C -0.727 176.150 176.870 0.013 0.000 0.998 211 L CA -0.852 53.995 54.840 0.011 0.000 0.820 211 L CB 2.097 44.145 42.059 -0.019 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.223 123.824 120.570 0.052 0.000 2.307 212 I HA 0.253 4.423 4.170 0.000 0.000 0.287 212 I C -0.148 175.980 176.117 0.019 0.000 1.054 212 I CA -0.144 61.188 61.300 0.053 0.000 1.218 212 I CB 0.970 39.110 38.000 0.232 0.000 1.398 212 I HN 0.656 nan 8.210 nan 0.000 0.475 213 Q N 5.884 125.679 119.800 -0.009 0.000 2.248 213 Q HA 0.595 4.935 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 -0.965 54.819 55.803 -0.031 0.000 0.877 213 Q CB 2.700 31.409 28.738 -0.047 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.077 121.552 120.500 -0.042 0.000 2.480 214 R HA 0.314 4.654 4.340 0.000 0.000 0.306 214 R C -1.184 175.090 176.300 -0.044 0.000 0.958 214 R CA -0.572 55.501 56.100 -0.046 0.000 0.861 214 R CB 0.940 31.201 30.300 -0.065 0.000 1.171 214 R HN 0.488 nan 8.270 nan 0.000 0.445 215 K N 4.405 124.778 120.400 -0.045 0.000 2.300 215 K HA 0.197 4.517 4.320 0.000 0.000 0.264 215 K C -0.608 175.958 176.600 -0.056 0.000 1.083 215 K CA -0.471 55.789 56.287 -0.044 0.000 0.958 215 K CB 1.379 33.854 32.500 -0.042 0.000 1.318 215 K HN 0.397 nan 8.250 nan 0.000 0.448 216 K N 1.168 121.540 120.400 -0.046 0.000 2.489 216 K HA -0.062 4.258 4.320 0.000 0.000 0.278 216 K C 1.036 177.599 176.600 -0.061 0.000 1.000 216 K CA -0.184 56.074 56.287 -0.047 0.000 1.012 216 K CB 0.989 33.483 32.500 -0.009 0.000 0.903 216 K HN 0.250 nan 8.250 nan 0.000 0.485 217 V N 3.703 123.552 119.914 -0.108 0.000 2.878 217 V HA -0.064 4.056 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 0.951 63.182 62.300 -0.114 0.000 1.096 217 V CB -0.182 31.508 31.823 -0.221 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.487 118.529 119.070 -0.090 0.000 2.504 218 H HA 0.622 5.178 4.556 0.000 0.000 0.322 218 H C -0.995 174.201 175.328 -0.220 0.000 1.055 218 H CA -0.770 55.170 56.048 -0.180 0.000 1.231 218 H CB 1.690 31.409 29.762 -0.071 0.000 1.417 218 H HN 0.170 nan 8.280 nan 0.000 0.472 219 V N 4.903 124.641 119.914 -0.294 0.000 2.638 219 V HA 0.308 4.428 4.120 0.000 0.000 0.306 219 V C -0.842 174.963 176.094 -0.481 0.000 1.052 219 V CA -0.821 61.339 62.300 -0.233 0.000 0.885 219 V CB 1.422 33.177 31.823 -0.113 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.865 121.822 119.950 0.011 0.000 2.532 220 F HA 0.786 5.313 4.527 0.000 0.000 0.321 220 F C 1.184 176.984 175.800 0.000 0.000 1.089 220 F CA 0.410 58.410 58.000 -0.001 0.000 0.926 220 F CB 1.827 40.823 39.000 -0.005 0.000 1.168 220 F HN 0.841 nan 8.300 nan 0.000 0.459 221 G N 2.279 111.180 108.800 0.167 0.000 2.684 221 G HA2 -0.395 3.565 3.960 0.000 0.000 0.332 221 G HA3 -0.395 3.565 3.960 0.000 0.000 0.332 221 G C 0.568 175.506 174.900 0.064 0.000 1.306 221 G CA 0.803 45.961 45.100 0.097 0.000 1.002 221 G HN 0.895 nan 8.290 nan 0.000 0.545 222 D N 1.621 122.055 120.400 0.057 0.000 2.352 222 D HA 0.158 4.798 4.640 0.000 0.000 0.236 222 D C 0.730 177.056 176.300 0.043 0.000 1.148 222 D CA 0.501 54.525 54.000 0.040 0.000 0.844 222 D CB -0.306 40.513 40.800 0.031 0.000 0.933 222 D HN 0.674 nan 8.370 nan 0.000 0.507 223 E N 0.178 120.416 120.200 0.063 0.000 2.418 223 E HA 0.172 4.522 4.350 0.000 0.000 0.261 223 E C -0.103 176.519 176.600 0.036 0.000 1.070 223 E CA -0.190 56.248 56.400 0.063 0.000 0.931 223 E CB 1.062 30.825 29.700 0.104 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 2.038 123.279 121.223 0.029 0.000 2.289 224 L HA 0.068 4.408 4.340 0.000 0.000 0.285 224 L C 1.456 178.332 176.870 0.009 0.000 1.049 224 L CA -0.199 54.650 54.840 0.015 0.000 0.804 224 L CB 1.430 43.496 42.059 0.012 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.788 118.488 115.700 -0.000 0.000 2.453 225 S HA -0.024 4.446 4.470 0.000 0.000 0.231 225 S C 0.321 174.912 174.600 -0.015 0.000 1.005 225 S CA 0.192 58.386 58.200 -0.010 0.000 0.949 225 S CB -0.066 63.123 63.200 -0.018 0.000 0.774 225 S HN 0.397 nan 8.310 nan 0.000 0.510 226 L N 2.159 123.373 121.223 -0.014 0.000 2.305 226 L HA 0.638 4.978 4.340 0.000 0.000 0.284 226 L C -1.147 175.708 176.870 -0.025 0.000 1.013 226 L CA -0.557 54.270 54.840 -0.023 0.000 0.819 226 L CB 1.806 43.850 42.059 -0.024 0.000 1.227 226 L HN 0.019 nan 8.230 nan 0.000 0.417 227 V N 3.415 123.307 119.914 -0.038 0.000 2.604 227 V HA 0.481 4.601 4.120 0.000 0.000 0.305 227 V C -0.045 176.004 176.094 -0.075 0.000 1.043 227 V CA -0.604 61.666 62.300 -0.050 0.000 0.888 227 V CB 2.131 33.922 31.823 -0.054 0.000 0.995 227 V HN 0.763 nan 8.190 nan 0.000 0.429 228 T N 6.247 120.752 114.554 -0.081 0.000 2.727 228 T HA 0.387 4.737 4.350 0.000 0.000 0.298 228 T C 1.206 175.791 174.700 -0.193 0.000 0.942 228 T CA -0.184 61.855 62.100 -0.102 0.000 0.997 228 T CB 0.718 69.548 68.868 -0.064 0.000 0.917 228 T HN 0.417 nan 8.240 nan 0.000 0.487 229 L N 2.346 123.386 121.223 -0.306 0.000 2.049 229 L HA 0.249 4.589 4.340 0.000 0.000 0.203 229 L C -0.102 176.161 176.870 -1.012 0.000 1.074 229 L CA 1.187 55.586 54.840 -0.735 0.000 0.749 229 L CB 0.007 41.514 42.059 -0.920 0.000 0.907 229 L HN 0.527 nan 8.230 nan 0.000 0.439 230 F N -1.048 118.894 119.950 -0.014 0.000 2.601 230 F HA 0.503 5.030 4.527 0.000 0.000 0.309 230 F C -0.237 175.529 175.800 -0.057 0.000 1.089 230 F CA -1.023 56.961 58.000 -0.028 0.000 0.940 230 F CB 1.474 40.456 39.000 -0.030 0.000 1.273 230 F HN -0.141 nan 8.300 nan 0.000 0.450 231 R N 0.955 121.514 120.500 0.099 0.000 2.574 231 R HA 0.808 5.148 4.340 0.000 0.000 0.288 231 R C -1.989 174.245 176.300 -0.110 0.000 1.004 231 R CA -0.512 55.562 56.100 -0.042 0.000 0.895 231 R CB 1.424 31.693 30.300 -0.052 0.000 1.191 231 R HN 0.801 nan 8.270 nan 0.000 0.444 232 c N 4.719 123.138 118.600 -0.302 0.000 2.358 232 c HA 0.791 5.361 4.570 0.000 0.000 0.342 232 c C -0.121 173.795 174.090 -0.290 0.000 1.234 232 c CA -0.516 55.629 56.329 -0.306 0.000 1.969 232 c CB 0.373 42.579 42.510 -0.508 0.000 2.346 232 c HN 0.913 nan 8.230 nan 0.000 0.525 233 I N 5.014 125.469 120.570 -0.190 0.000 2.680 233 I HA 0.406 4.576 4.170 0.000 0.000 0.291 233 I C -1.742 174.272 176.117 -0.172 0.000 1.244 233 I CA -0.143 61.028 61.300 -0.216 0.000 1.042 233 I CB 1.757 39.643 38.000 -0.189 0.000 1.277 233 I HN 0.574 nan 8.210 nan 0.000 0.423 234 Q N 5.615 125.280 119.800 -0.224 0.000 2.347 234 Q HA 0.440 4.780 4.340 0.000 0.000 0.271 234 Q C -1.265 174.622 176.000 -0.189 0.000 1.064 234 Q CA -0.863 54.847 55.803 -0.155 0.000 0.800 234 Q CB 2.651 31.336 28.738 -0.089 0.000 1.304 234 Q HN 0.611 nan 8.270 nan 0.000 0.438 235 N N 2.283 120.906 118.700 -0.127 0.000 2.513 235 N HA 0.278 5.018 4.740 0.000 0.000 0.268 235 N C -0.312 175.152 175.510 -0.077 0.000 1.180 235 N CA 0.219 53.198 53.050 -0.118 0.000 0.948 235 N CB 0.706 39.164 38.487 -0.049 0.000 1.083 235 N HN 0.390 nan 8.380 nan 0.000 0.455 236 M N 2.379 121.936 119.600 -0.073 0.000 2.578 236 M HA 0.505 4.985 4.480 0.000 0.000 0.321 236 M C -1.958 174.346 176.300 0.008 0.000 1.182 236 M CA -1.980 53.304 55.300 -0.026 0.000 0.965 236 M CB 1.050 33.630 32.600 -0.033 0.000 1.694 236 M HN 0.303 nan 8.290 nan 0.000 0.461 237 P HA 0.371 nan 4.420 nan 0.000 0.297 237 P C -0.432 176.884 177.300 0.028 0.000 1.307 237 P CA -0.239 62.876 63.100 0.024 0.000 0.773 237 P CB 1.349 33.062 31.700 0.022 0.000 1.265 238 E N -1.245 118.971 120.200 0.026 0.000 2.472 238 E HA 0.079 4.429 4.350 0.000 0.000 0.196 238 E C -0.174 176.439 176.600 0.022 0.000 1.033 238 E CA 0.391 56.806 56.400 0.025 0.000 0.886 238 E CB 0.276 29.989 29.700 0.023 0.000 0.944 238 E HN 0.512 nan 8.360 nan 0.000 0.492 239 T N -1.068 113.499 114.554 0.021 0.000 2.881 239 T HA 0.459 4.809 4.350 0.000 0.000 0.291 239 T C 0.081 174.794 174.700 0.021 0.000 0.990 239 T CA -0.822 61.289 62.100 0.019 0.000 0.976 239 T CB 1.152 70.030 68.868 0.016 0.000 0.970 239 T HN 0.101 nan 8.240 nan 0.000 0.438 240 L N 0.630 121.866 121.223 0.021 0.000 3.550 240 L HA -0.095 4.245 4.340 0.000 0.000 0.523 240 L C -2.431 174.457 176.870 0.028 0.000 1.312 240 L CA -0.598 54.256 54.840 0.023 0.000 0.864 240 L CB -1.498 40.573 42.059 0.021 0.000 1.592 240 L HN 0.519 nan 8.230 nan 0.000 0.859 241 P HA 0.230 nan 4.420 nan 0.000 0.271 241 P C -0.437 176.893 177.300 0.050 0.000 1.226 241 P CA 0.160 63.285 63.100 0.042 0.000 0.765 241 P CB 0.589 32.316 31.700 0.046 0.000 0.835 242 N N 2.216 120.949 118.700 0.055 0.000 2.751 242 N HA 0.208 4.948 4.740 0.000 0.000 0.234 242 N C -1.357 174.197 175.510 0.072 0.000 1.403 242 N CA -0.469 52.617 53.050 0.060 0.000 0.747 242 N CB 0.243 38.757 38.487 0.044 0.000 1.326 242 N HN 0.192 nan 8.380 nan 0.000 0.532 243 N N 0.512 119.276 118.700 0.107 0.000 2.354 243 N HA 0.369 5.109 4.740 0.000 0.000 0.287 243 N C -0.656 174.961 175.510 0.179 0.000 1.016 243 N CA -0.362 52.762 53.050 0.123 0.000 0.871 243 N CB 1.719 40.270 38.487 0.106 0.000 1.299 243 N HN 0.421 nan 8.380 nan 0.000 0.482 244 S N 0.322 116.109 115.700 0.144 0.000 2.672 244 S HA 0.607 5.077 4.470 0.000 0.000 0.276 244 S C -0.210 174.516 174.600 0.210 0.000 1.207 244 S CA -0.564 57.726 58.200 0.149 0.000 1.002 244 S CB 1.468 64.735 63.200 0.113 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.286 121.040 118.600 0.255 0.000 2.505 245 c HA 0.662 5.232 4.570 0.000 0.000 0.342 245 c C -1.503 172.781 174.090 0.324 0.000 1.121 245 c CA -0.569 55.932 56.329 0.287 0.000 1.306 245 c CB -0.001 42.731 42.510 0.370 0.000 1.897 245 c HN 0.911 nan 8.230 nan 0.000 0.446 246 Y N 3.696 124.072 120.300 0.127 0.000 2.429 246 Y HA 0.771 5.321 4.550 0.000 0.000 0.342 246 Y C -0.181 175.773 175.900 0.091 0.000 1.004 246 Y CA -0.087 58.085 58.100 0.119 0.000 1.075 246 Y CB 1.767 40.297 38.460 0.116 0.000 1.214 246 Y HN 0.626 nan 8.280 nan 0.000 0.455 247 S N 3.632 119.160 115.700 -0.287 0.000 2.543 247 S HA 0.906 5.376 4.470 0.000 0.000 0.273 247 S C -1.827 172.473 174.600 -0.499 0.000 1.152 247 S CA 0.024 58.114 58.200 -0.184 0.000 0.910 247 S CB 0.781 63.932 63.200 -0.081 0.000 1.105 247 S HN 1.277 nan 8.310 nan 0.000 0.465 248 A N 2.239 124.797 122.820 -0.438 0.000 2.604 248 A HA 0.985 5.305 4.320 0.000 0.000 0.295 248 A C -0.123 176.937 177.584 -0.874 0.000 1.067 248 A CA -0.129 51.485 52.037 -0.704 0.000 0.683 248 A CB 1.179 19.914 19.000 -0.442 0.000 1.281 248 A HN 1.589 nan 8.150 nan 0.000 0.407 249 G N -0.435 107.592 108.800 -1.289 0.000 2.606 249 G HA2 0.586 4.546 3.960 0.000 0.000 0.300 249 G HA3 0.586 4.546 3.960 0.000 0.000 0.300 249 G C -1.541 173.315 174.900 -0.073 0.000 1.360 249 G CA -0.586 44.102 45.100 -0.688 0.000 0.783 249 G HN 0.779 nan 8.290 nan 0.000 0.484 250 I N 0.645 121.425 120.570 0.350 0.000 2.460 250 I HA 0.676 4.846 4.170 0.000 0.000 0.298 250 I C 0.352 176.748 176.117 0.465 0.000 0.989 250 I CA -0.695 60.857 61.300 0.419 0.000 1.173 250 I CB 1.879 40.086 38.000 0.345 0.000 1.338 250 I HN 0.738 nan 8.210 nan 0.000 0.456 251 A N 4.755 127.833 122.820 0.430 0.000 2.572 251 A HA 0.682 5.002 4.320 0.000 0.000 0.295 251 A C -1.169 176.629 177.584 0.355 0.000 1.072 251 A CA -0.763 51.471 52.037 0.328 0.000 0.691 251 A CB 1.835 20.959 19.000 0.207 0.000 1.291 251 A HN 0.605 nan 8.150 nan 0.000 0.404 252 K N 1.444 121.990 120.400 0.244 0.000 2.248 252 K HA 0.681 5.001 4.320 0.000 0.000 0.281 252 K C -1.410 175.215 176.600 0.041 0.000 1.054 252 K CA 0.075 56.395 56.287 0.056 0.000 0.903 252 K CB 0.219 32.674 32.500 -0.075 0.000 1.077 252 K HN 0.558 nan 8.250 nan 0.000 0.474 253 L N 2.888 124.160 121.223 0.081 0.000 2.346 253 L HA 0.507 4.847 4.340 0.000 0.000 0.274 253 L C -0.334 176.532 176.870 -0.007 0.000 1.007 253 L CA -1.187 53.645 54.840 -0.012 0.000 0.818 253 L CB 2.016 43.955 42.059 -0.201 0.000 1.284 253 L HN 0.660 nan 8.230 nan 0.000 0.424 254 E N 1.258 121.416 120.200 -0.069 0.000 2.214 254 E HA 0.137 4.487 4.350 0.000 0.000 0.274 254 E C -0.643 175.888 176.600 -0.115 0.000 0.977 254 E CA -0.564 55.786 56.400 -0.083 0.000 0.827 254 E CB 1.407 31.030 29.700 -0.129 0.000 1.130 254 E HN 0.446 nan 8.360 nan 0.000 0.394 255 E N 2.227 122.376 120.200 -0.085 0.000 2.498 255 E HA 0.094 4.444 4.350 0.000 0.000 0.252 255 E C 0.240 176.756 176.600 -0.140 0.000 1.025 255 E CA 1.126 57.478 56.400 -0.080 0.000 0.938 255 E CB -0.282 29.395 29.700 -0.039 0.000 0.947 255 E HN 0.783 nan 8.360 nan 0.000 0.478 256 G N 4.290 113.012 108.800 -0.130 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 -0.120 174.696 174.900 -0.140 0.000 0.998 256 G CA -0.087 44.932 45.100 -0.135 0.000 0.651 256 G HN 0.608 nan 8.290 nan 0.000 0.489 257 D N 1.362 121.668 120.400 -0.157 0.000 2.357 257 D HA 0.524 5.164 4.640 0.000 0.000 0.242 257 D C 0.481 176.700 176.300 -0.135 0.000 1.153 257 D CA 0.461 54.376 54.000 -0.141 0.000 0.918 257 D CB 0.799 41.509 40.800 -0.149 0.000 1.181 257 D HN 0.538 nan 8.370 nan 0.000 0.435 258 E N 0.159 120.296 120.200 -0.106 0.000 2.293 258 E HA 0.464 4.814 4.350 0.000 0.000 0.270 258 E C -0.673 175.891 176.600 -0.060 0.000 0.879 258 E CA -0.679 55.669 56.400 -0.088 0.000 0.756 258 E CB 2.083 31.749 29.700 -0.057 0.000 1.208 258 E HN 0.178 nan 8.360 nan 0.000 0.428 259 L N 2.796 123.992 121.223 -0.046 0.000 2.317 259 L HA 0.436 4.776 4.340 0.000 0.000 0.281 259 L C -0.288 176.703 176.870 0.201 0.000 1.024 259 L CA -0.619 54.252 54.840 0.053 0.000 0.810 259 L CB 1.347 43.410 42.059 0.006 0.000 1.240 259 L HN 0.553 nan 8.230 nan 0.000 0.427 260 Q N 3.158 123.081 119.800 0.204 0.000 2.379 260 Q HA 0.635 4.975 4.340 0.000 0.000 0.278 260 Q C -1.547 174.411 176.000 -0.069 0.000 1.068 260 Q CA -0.882 55.030 55.803 0.182 0.000 0.816 260 Q CB 3.005 31.859 28.738 0.193 0.000 1.387 260 Q HN 0.592 nan 8.270 nan 0.000 0.413 261 L N 1.853 122.913 121.223 -0.271 0.000 2.280 261 L HA 0.876 5.216 4.340 0.000 0.000 0.287 261 L C -1.366 175.358 176.870 -0.242 0.000 1.023 261 L CA -0.519 54.062 54.840 -0.432 0.000 0.819 261 L CB 1.252 42.808 42.059 -0.837 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.340 128.980 122.820 -0.300 0.000 2.355 262 A HA 0.698 5.018 4.320 0.000 0.000 0.317 262 A C -0.802 176.629 177.584 -0.254 0.000 1.094 262 A CA -0.568 51.119 52.037 -0.584 0.000 0.764 262 A CB 1.081 19.627 19.000 -0.756 0.000 1.230 262 A HN 0.710 nan 8.150 nan 0.000 0.448 263 I N 4.101 124.527 120.570 -0.240 0.000 2.306 263 I HA 0.274 4.444 4.170 0.000 0.000 0.288 263 I C -1.901 174.246 176.117 0.050 0.000 1.036 263 I CA -1.943 59.355 61.300 -0.003 0.000 1.221 263 I CB 1.877 39.905 38.000 0.046 0.000 1.385 263 I HN 0.438 nan 8.210 nan 0.000 0.472 264 P HA 0.124 nan 4.420 nan 0.000 0.231 264 P C -0.609 176.607 177.300 -0.140 0.000 1.756 264 P CA 0.110 63.181 63.100 -0.047 0.000 0.990 264 P CB -0.094 31.603 31.700 -0.005 0.000 1.973 265 R N 0.791 121.231 120.500 -0.100 0.000 2.561 265 R HA 0.279 4.619 4.340 0.000 0.000 0.266 265 R C -0.423 175.849 176.300 -0.047 0.000 1.091 265 R CA -0.748 55.307 56.100 -0.075 0.000 0.927 265 R CB 1.785 32.060 30.300 -0.041 0.000 1.240 265 R HN 0.242 nan 8.270 nan 0.000 0.449 266 E N 2.161 122.335 120.200 -0.044 0.000 2.344 266 E HA -0.003 4.347 4.350 0.000 0.000 0.270 266 E C -0.032 176.569 176.600 0.001 0.000 1.021 266 E CA -0.049 56.341 56.400 -0.017 0.000 0.887 266 E CB 0.428 30.117 29.700 -0.020 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.533 120.241 118.700 0.013 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.139 174.379 175.510 0.013 0.000 1.016 267 N CA 0.546 53.604 53.050 0.013 0.000 0.747 267 N CB -0.579 37.913 38.487 0.009 0.000 0.895 267 N HN 0.559 nan 8.380 nan 0.000 0.543 268 A N 1.316 124.146 122.820 0.018 0.000 2.483 268 A HA 0.133 4.453 4.320 0.000 0.000 0.238 268 A C 0.670 178.270 177.584 0.027 0.000 1.070 268 A CA 0.249 52.308 52.037 0.038 0.000 0.770 268 A CB 0.391 19.430 19.000 0.065 0.000 1.008 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.620 121.449 119.800 0.049 0.000 2.465 269 Q HA 0.426 4.766 4.340 0.000 0.000 0.237 269 Q C -0.201 175.810 176.000 0.019 0.000 1.051 269 Q CA 0.173 55.992 55.803 0.028 0.000 0.874 269 Q CB 0.436 29.195 28.738 0.035 0.000 1.207 269 Q HN 0.721 nan 8.270 nan 0.000 0.508 270 I N -2.349 118.191 120.570 -0.050 0.000 3.170 270 I HA 0.690 4.860 4.170 0.000 0.000 0.312 270 I C -0.104 175.944 176.117 -0.114 0.000 1.085 270 I CA -1.149 60.067 61.300 -0.139 0.000 0.999 270 I CB 2.142 39.982 38.000 -0.265 0.000 1.233 270 I HN 0.127 nan 8.210 nan 0.000 0.467 271 S N 1.445 117.064 115.700 -0.134 0.000 2.525 271 S HA 0.573 5.043 4.470 0.000 0.000 0.290 271 S C 0.001 174.548 174.600 -0.089 0.000 1.152 271 S CA -0.778 57.374 58.200 -0.080 0.000 1.072 271 S CB 0.891 64.061 63.200 -0.050 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.280 124.468 121.223 -0.058 0.000 2.928 272 L HA 0.361 4.701 4.340 0.000 0.000 0.246 272 L C -0.362 176.510 176.870 0.004 0.000 1.239 272 L CA -0.271 54.536 54.840 -0.055 0.000 1.035 272 L CB 0.024 42.041 42.059 -0.071 0.000 1.360 272 L HN 0.527 nan 8.230 nan 0.000 0.529 273 D N 0.647 121.064 120.400 0.028 0.000 2.308 273 D HA 0.114 4.754 4.640 0.000 0.000 0.251 273 D C 1.239 177.613 176.300 0.124 0.000 1.127 273 D CA 0.096 54.135 54.000 0.065 0.000 0.876 273 D CB 2.286 43.122 40.800 0.060 0.000 1.176 273 D HN 0.175 nan 8.370 nan 0.000 0.446 274 G N 1.669 110.554 108.800 0.142 0.000 2.586 274 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 274 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 274 G C 0.814 175.865 174.900 0.252 0.000 1.128 274 G CA 0.299 45.525 45.100 0.211 0.000 0.774 274 G HN 0.499 nan 8.290 nan 0.000 0.543 275 D N -0.815 119.711 120.400 0.209 0.000 2.369 275 D HA 0.094 4.734 4.640 0.000 0.000 0.211 275 D C 1.436 177.937 176.300 0.336 0.000 1.077 275 D CA -0.094 54.031 54.000 0.208 0.000 0.842 275 D CB 0.390 41.261 40.800 0.119 0.000 0.947 275 D HN 0.164 nan 8.370 nan 0.000 0.509 276 V N -0.594 119.522 119.914 0.338 0.000 3.480 276 V HA 0.192 4.312 4.120 0.000 0.000 0.263 276 V C -0.257 175.917 176.094 0.133 0.000 1.442 276 V CA 0.758 63.215 62.300 0.260 0.000 1.053 276 V CB 0.968 32.867 31.823 0.128 0.000 0.846 276 V HN 0.127 nan 8.190 nan 0.000 0.440 277 T N 2.948 117.613 114.554 0.186 0.000 2.963 277 T HA 0.604 4.954 4.350 0.000 0.000 0.328 277 T C -0.975 173.928 174.700 0.338 0.000 1.048 277 T CA -0.184 61.943 62.100 0.045 0.000 1.033 277 T CB 0.493 69.347 68.868 -0.022 0.000 1.010 277 T HN 0.321 nan 8.240 nan 0.000 0.469 278 F N 1.109 121.230 119.950 0.284 0.000 2.664 278 F HA 0.934 5.461 4.527 0.000 0.000 0.317 278 F C -1.709 174.096 175.800 0.008 0.000 1.108 278 F CA -2.006 56.128 58.000 0.223 0.000 0.957 278 F CB 1.406 40.525 39.000 0.199 0.000 1.365 278 F HN 0.330 nan 8.300 nan 0.000 0.475 279 F N 0.690 120.422 119.950 -0.365 0.000 2.605 279 F HA 0.818 5.345 4.527 0.000 0.000 0.320 279 F C -0.768 174.614 175.800 -0.697 0.000 1.159 279 F CA -1.092 56.494 58.000 -0.689 0.000 0.999 279 F CB 1.779 40.034 39.000 -1.242 0.000 1.258 279 F HN 0.993 nan 8.300 nan 0.000 0.464 280 G N 2.453 110.520 108.800 -1.222 0.000 2.660 280 G HA2 0.846 4.806 3.960 0.000 0.000 0.290 280 G HA3 0.846 4.806 3.960 0.000 0.000 0.290 280 G C -2.376 171.815 174.900 -1.181 0.000 1.432 280 G CA -0.392 43.961 45.100 -1.244 0.000 0.807 280 G HN 1.169 nan 8.290 nan 0.000 0.485 281 A N -0.541 121.950 122.820 -0.549 0.000 2.475 281 A HA 0.828 5.148 4.320 0.000 0.000 0.301 281 A C -1.707 175.979 177.584 0.169 0.000 1.059 281 A CA -0.606 51.333 52.037 -0.164 0.000 0.710 281 A CB 2.081 20.930 19.000 -0.251 0.000 1.288 281 A HN 1.761 nan 8.150 nan 0.000 0.408 282 L N 0.934 122.388 121.223 0.385 0.000 2.385 282 L HA 0.654 4.994 4.340 0.000 0.000 0.273 282 L C -0.314 176.747 176.870 0.319 0.000 0.990 282 L CA -0.366 54.694 54.840 0.366 0.000 0.821 282 L CB 1.781 44.088 42.059 0.414 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.121 125.592 120.400 0.119 0.000 2.258 283 K HA 0.501 4.821 4.320 0.000 0.000 0.284 283 K C -1.009 175.489 176.600 -0.169 0.000 1.051 283 K CA -0.477 55.623 56.287 -0.313 0.000 0.923 283 K CB 0.574 32.808 32.500 -0.444 0.000 1.046 283 K HN 0.747 nan 8.250 nan 0.000 0.474 284 L N 5.240 126.364 121.223 -0.166 0.000 2.417 284 L HA 0.223 4.563 4.340 0.000 0.000 0.268 284 L C 0.611 177.440 176.870 -0.068 0.000 1.158 284 L CA -0.650 54.159 54.840 -0.052 0.000 0.819 284 L CB 0.484 42.555 42.059 0.020 0.000 1.112 284 L HN 0.594 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.201 121.223 -0.036 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 -0.026 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502