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_n 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 3.516 118.073 114.554 0.005 0.000 2.900 143 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 143 T C -0.705 174.002 174.700 0.012 0.000 1.044 143 T CA -0.526 61.580 62.100 0.011 0.000 0.995 143 T CB 2.408 71.288 68.868 0.019 0.000 1.072 143 T HN 0.687 nan 8.240 nan 0.000 0.473 144 Q N 2.414 122.226 119.800 0.020 0.000 2.421 144 Q HA 0.225 4.565 4.340 -0.000 0.000 0.242 144 Q C -0.682 175.354 176.000 0.060 0.000 1.024 144 Q CA -0.671 55.147 55.803 0.025 0.000 0.891 144 Q CB 0.593 29.347 28.738 0.028 0.000 1.222 144 Q HN 0.514 nan 8.270 nan 0.000 0.483 145 D N 1.730 122.163 120.400 0.056 0.000 2.357 145 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 145 D C -0.113 176.266 176.300 0.130 0.000 1.153 145 D CA 0.051 54.105 54.000 0.092 0.000 0.918 145 D CB 0.804 41.654 40.800 0.083 0.000 1.181 145 D HN 0.601 nan 8.370 nan 0.000 0.435 146 C N -0.019 119.363 119.300 0.136 0.000 3.289 146 C HA 0.749 5.209 4.460 -0.000 0.000 0.354 146 C C -1.185 173.752 174.990 -0.088 0.000 1.201 146 C CA -1.173 57.914 59.018 0.115 0.000 1.199 146 C CB 0.030 27.907 27.740 0.227 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.516 122.585 121.223 -0.256 0.000 2.422 147 L HA 0.806 5.146 4.340 -0.000 0.000 0.264 147 L C -0.933 175.562 176.870 -0.625 0.000 0.984 147 L CA -0.083 54.436 54.840 -0.535 0.000 0.819 147 L CB 2.006 43.851 42.059 -0.356 0.000 1.330 147 L HN 1.038 nan 8.230 nan 0.000 0.410 148 Q N 3.782 123.099 119.800 -0.804 0.000 2.372 148 Q HA 0.693 5.033 4.340 -0.000 0.000 0.273 148 Q C -2.112 173.680 176.000 -0.346 0.000 1.078 148 Q CA -0.720 54.784 55.803 -0.497 0.000 0.806 148 Q CB 2.414 30.993 28.738 -0.265 0.000 1.332 148 Q HN 0.730 nan 8.270 nan 0.000 0.435 149 L N 4.350 125.395 121.223 -0.297 0.000 2.354 149 L HA 0.703 5.043 4.340 -0.000 0.000 0.264 149 L C -0.442 176.466 176.870 0.064 0.000 1.008 149 L CA -1.059 53.682 54.840 -0.165 0.000 0.819 149 L CB 2.008 43.821 42.059 -0.409 0.000 1.339 149 L HN 0.674 nan 8.230 nan 0.000 0.420 150 I N -0.893 119.863 120.570 0.311 0.000 2.828 150 I HA 0.823 4.993 4.170 -0.000 0.000 0.302 150 I C 0.025 176.481 176.117 0.565 0.000 1.101 150 I CA -1.010 60.569 61.300 0.466 0.000 1.031 150 I CB 2.064 40.243 38.000 0.298 0.000 1.231 150 I HN 0.624 nan 8.210 nan 0.000 0.427 151 A N 2.464 125.558 122.820 0.456 0.000 2.531 151 A HA 0.099 4.419 4.320 -0.000 0.000 0.236 151 A C -0.266 177.372 177.584 0.090 0.000 1.062 151 A CA 0.292 52.403 52.037 0.122 0.000 0.760 151 A CB -0.135 18.858 19.000 -0.011 0.000 0.995 151 A HN 0.808 nan 8.150 nan 0.000 0.501 152 D N 1.653 122.058 120.400 0.009 0.000 2.485 152 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 152 D C 1.215 177.507 176.300 -0.014 0.000 1.112 152 D CA 0.334 54.346 54.000 0.021 0.000 0.911 152 D CB 0.299 41.113 40.800 0.023 0.000 1.019 152 D HN 0.382 nan 8.370 nan 0.000 0.516 153 S N 2.616 118.317 115.700 0.002 0.000 2.537 153 S HA -0.120 4.350 4.470 -0.000 0.000 0.240 153 S C 1.125 175.720 174.600 -0.008 0.000 0.981 153 S CA 0.407 58.602 58.200 -0.008 0.000 0.948 153 S CB -0.000 63.203 63.200 0.006 0.000 0.759 153 S HN 0.463 nan 8.310 nan 0.000 0.531 154 E N 1.072 121.271 120.200 -0.003 0.000 2.479 154 E HA 0.188 4.538 4.350 -0.000 0.000 0.193 154 E C -0.123 176.471 176.600 -0.010 0.000 1.049 154 E CA 0.259 56.657 56.400 -0.002 0.000 0.870 154 E CB 0.404 30.108 29.700 0.007 0.000 0.944 154 E HN 0.447 nan 8.360 nan 0.000 0.492 155 T N 2.120 116.661 114.554 -0.021 0.000 2.907 155 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 155 T C -2.585 172.090 174.700 -0.042 0.000 1.043 155 T CA -1.347 60.736 62.100 -0.029 0.000 1.003 155 T CB 2.666 71.514 68.868 -0.033 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.273 nan 4.420 nan 0.000 0.284 156 P C -0.190 177.079 177.300 -0.051 0.000 1.258 156 P CA -0.472 62.604 63.100 -0.039 0.000 0.824 156 P CB 0.337 32.022 31.700 -0.025 0.000 1.038 157 T N -0.164 114.357 114.554 -0.055 0.000 2.946 157 T HA 0.183 4.533 4.350 -0.000 0.000 0.311 157 T C 0.695 175.382 174.700 -0.022 0.000 1.063 157 T CA -0.330 61.734 62.100 -0.060 0.000 1.139 157 T CB -0.275 68.562 68.868 -0.052 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.910 123.480 120.570 0.000 0.000 2.371 158 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 158 I C 0.535 176.719 176.117 0.111 0.000 1.028 158 I CA -0.663 60.657 61.300 0.034 0.000 1.345 158 I CB 0.907 38.915 38.000 0.013 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.892 126.739 119.800 0.079 0.000 2.290 159 Q HA 0.385 4.725 4.340 -0.000 0.000 0.259 159 Q C -0.587 175.481 176.000 0.114 0.000 0.941 159 Q CA -0.364 55.504 55.803 0.109 0.000 0.912 159 Q CB 2.129 30.902 28.738 0.059 0.000 1.244 159 Q HN 0.517 nan 8.270 nan 0.000 0.441 160 K N 0.868 121.387 120.400 0.198 0.000 3.309 160 K HA 0.279 4.599 4.320 -0.000 0.000 0.187 160 K C -0.301 176.422 176.600 0.206 0.000 1.085 160 K CA -0.267 56.123 56.287 0.171 0.000 0.867 160 K CB 1.045 33.637 32.500 0.153 0.000 0.846 160 K HN 0.931 nan 8.250 nan 0.000 0.522 161 G N 1.016 109.894 108.800 0.131 0.000 3.106 161 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.352 161 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.352 161 G C 0.381 175.320 174.900 0.065 0.000 0.563 161 G CA 0.390 45.540 45.100 0.084 0.000 0.945 161 G HN 0.364 nan 8.290 nan 0.000 0.470 162 S N 0.220 115.895 115.700 -0.040 0.000 1.811 162 S HA -0.265 4.205 4.470 -0.000 0.000 0.234 162 S C 0.807 175.214 174.600 -0.322 0.000 0.947 162 S CA 2.098 60.160 58.200 -0.230 0.000 1.485 162 S CB -1.251 61.724 63.200 -0.375 0.000 1.892 162 S HN 1.362 nan 8.310 nan 0.000 0.542 163 Y N 1.007 121.332 120.300 0.041 0.000 2.528 163 Y HA 0.637 5.187 4.550 0.000 0.000 0.335 163 Y C 0.521 176.430 175.900 0.016 0.000 1.093 163 Y CA -0.616 57.473 58.100 -0.019 0.000 1.134 163 Y CB 1.714 40.160 38.460 -0.023 0.000 1.253 163 Y HN -0.007 nan 8.280 nan 0.000 0.478 164 T N 2.991 117.577 114.554 0.053 0.000 2.841 164 T HA 0.492 4.842 4.350 -0.000 0.000 0.285 164 T C -1.280 173.335 174.700 -0.141 0.000 0.991 164 T CA -0.676 61.452 62.100 0.048 0.000 0.966 164 T CB 0.231 69.105 68.868 0.009 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.638 121.560 119.950 -0.046 0.000 2.450 165 F HA 0.559 5.086 4.527 -0.000 0.000 0.332 165 F C 0.338 175.984 175.800 -0.255 0.000 1.093 165 F CA -1.145 56.782 58.000 -0.120 0.000 1.003 165 F CB 1.192 40.137 39.000 -0.092 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.731 124.460 119.914 -0.310 0.000 2.583 166 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 166 V C -1.988 173.586 176.094 -0.867 0.000 1.051 166 V CA -1.578 60.308 62.300 -0.690 0.000 1.010 166 V CB 0.915 32.024 31.823 -1.191 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.143 nan 4.420 nan 0.000 0.284 167 P C -0.895 176.188 177.300 -0.362 0.000 1.343 167 P CA -0.366 62.516 63.100 -0.363 0.000 0.826 167 P CB 0.231 31.820 31.700 -0.186 0.000 0.956 168 W N 4.070 125.393 121.300 0.040 0.000 2.237 168 W HA 0.456 5.116 4.660 0.000 0.000 0.335 168 W C 0.134 176.673 176.519 0.033 0.000 1.230 168 W CA -0.781 56.592 57.345 0.047 0.000 1.253 168 W CB 0.786 30.289 29.460 0.072 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.682 125.120 121.223 0.358 0.000 2.410 169 L HA 0.464 4.804 4.340 -0.000 0.000 0.270 169 L C -0.990 175.978 176.870 0.165 0.000 0.983 169 L CA -1.072 53.886 54.840 0.198 0.000 0.822 169 L CB 1.327 43.478 42.059 0.154 0.000 1.285 169 L HN 0.364 nan 8.230 nan 0.000 0.409 170 L N 3.350 124.631 121.223 0.095 0.000 2.534 170 L HA 0.189 4.529 4.340 -0.000 0.000 0.271 170 L C 1.199 178.105 176.870 0.059 0.000 1.178 170 L CA 1.036 55.899 54.840 0.038 0.000 0.907 170 L CB 1.007 43.074 42.059 0.013 0.000 1.164 170 L HN 0.899 nan 8.230 nan 0.000 0.482 171 S N 5.135 120.860 115.700 0.041 0.000 2.371 171 S HA 0.202 4.672 4.470 -0.000 0.000 0.221 171 S C 0.032 174.772 174.600 0.233 0.000 1.036 171 S CA 0.685 58.964 58.200 0.131 0.000 0.965 171 S CB -0.051 63.240 63.200 0.152 0.000 0.845 171 S HN 0.686 nan 8.310 nan 0.000 0.475 172 F N -0.179 119.775 119.950 0.007 0.000 2.725 172 F HA 0.597 5.124 4.527 -0.000 0.000 0.311 172 F C -1.408 174.390 175.800 -0.003 0.000 1.121 172 F CA -1.196 56.807 58.000 0.005 0.000 0.978 172 F CB 0.860 39.864 39.000 0.007 0.000 1.274 172 F HN -0.061 nan 8.300 nan 0.000 0.440 173 K N 3.950 124.381 120.400 0.052 0.000 2.507 173 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 173 K C -1.700 174.993 176.600 0.155 0.000 0.943 173 K CA -0.753 55.500 56.287 -0.056 0.000 0.808 173 K CB 1.926 34.397 32.500 -0.048 0.000 1.142 173 K HN 1.020 nan 8.250 nan 0.000 0.426 174 R N 3.068 123.673 120.500 0.175 0.000 2.534 174 R HA 0.511 4.851 4.340 -0.000 0.000 0.301 174 R C -0.347 176.021 176.300 0.114 0.000 0.961 174 R CA 0.476 56.699 56.100 0.205 0.000 0.871 174 R CB 1.506 31.997 30.300 0.319 0.000 1.170 174 R HN 0.953 nan 8.270 nan 0.000 0.446 175 G N 1.421 110.271 108.800 0.083 0.000 2.660 175 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.215 175 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.215 175 G C 0.063 174.990 174.900 0.045 0.000 1.345 175 G CA 0.015 45.151 45.100 0.060 0.000 0.877 175 G HN 0.760 nan 8.290 nan 0.000 0.549 176 S N -1.657 114.068 115.700 0.041 0.000 2.666 176 S HA 0.592 5.062 4.470 -0.000 0.000 0.239 176 S C 2.017 176.640 174.600 0.039 0.000 1.031 176 S CA 1.093 59.312 58.200 0.032 0.000 1.015 176 S CB 0.880 64.096 63.200 0.026 0.000 0.981 176 S HN 2.116 nan 8.310 nan 0.000 0.547 177 A N 1.479 124.340 122.820 0.067 0.000 2.014 177 A HA 0.481 4.801 4.320 -0.000 0.000 0.218 177 A C 0.723 178.362 177.584 0.092 0.000 1.163 177 A CA 0.552 52.657 52.037 0.113 0.000 0.652 177 A CB -0.244 18.868 19.000 0.188 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 L N -0.889 120.358 121.223 0.041 0.000 2.370 178 L HA 0.621 4.961 4.340 -0.000 0.000 0.266 178 L C -0.489 176.337 176.870 -0.073 0.000 1.002 178 L CA -0.522 54.289 54.840 -0.047 0.000 0.818 178 L CB 2.180 44.192 42.059 -0.078 0.000 1.325 178 L HN 0.195 nan 8.230 nan 0.000 0.418 179 E N 0.678 120.817 120.200 -0.102 0.000 2.408 179 E HA 0.276 4.626 4.350 -0.000 0.000 0.275 179 E C -1.596 174.940 176.600 -0.106 0.000 0.935 179 E CA -0.771 55.576 56.400 -0.087 0.000 0.775 179 E CB 2.953 32.618 29.700 -0.058 0.000 1.277 179 E HN 0.456 nan 8.360 nan 0.000 0.455 180 E N 2.269 122.419 120.200 -0.083 0.000 2.197 180 E HA 0.233 4.583 4.350 -0.000 0.000 0.281 180 E C -1.260 175.318 176.600 -0.037 0.000 0.995 180 E CA -0.318 56.041 56.400 -0.069 0.000 0.808 180 E CB 1.160 30.832 29.700 -0.047 0.000 1.093 180 E HN 0.281 nan 8.360 nan 0.000 0.394 181 K N 4.349 124.733 120.400 -0.026 0.000 2.637 181 K HA 0.099 4.419 4.320 -0.000 0.000 0.248 181 K C -1.071 175.529 176.600 -0.001 0.000 0.971 181 K CA -0.272 56.004 56.287 -0.017 0.000 0.858 181 K CB 0.747 33.228 32.500 -0.032 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.219 123.422 120.200 0.005 0.000 2.228 182 E HA -0.351 3.999 4.350 -0.000 0.000 0.213 182 E C -0.451 176.168 176.600 0.031 0.000 1.282 182 E CA 0.724 57.126 56.400 0.004 0.000 0.707 182 E CB -1.111 28.577 29.700 -0.021 0.000 1.150 182 E HN 0.901 nan 8.360 nan 0.000 0.362 183 N N -0.654 118.097 118.700 0.085 0.000 2.741 183 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 183 N C -0.739 174.933 175.510 0.269 0.000 1.112 183 N CA 1.769 54.939 53.050 0.201 0.000 0.750 183 N CB -0.171 38.404 38.487 0.146 0.000 1.119 183 N HN 0.352 nan 8.380 nan 0.000 0.561 184 K N 0.105 120.589 120.400 0.139 0.000 2.444 184 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 184 K C -0.265 176.337 176.600 0.003 0.000 0.993 184 K CA -0.681 55.678 56.287 0.119 0.000 0.847 184 K CB 1.720 34.259 32.500 0.065 0.000 1.340 184 K HN -0.002 nan 8.250 nan 0.000 0.446 185 I N 2.676 123.210 120.570 -0.060 0.000 2.315 185 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 185 I C -0.726 175.290 176.117 -0.167 0.000 1.006 185 I CA -0.812 60.367 61.300 -0.202 0.000 1.265 185 I CB 0.890 38.645 38.000 -0.407 0.000 1.387 185 I HN 0.257 nan 8.210 nan 0.000 0.475 186 L N 8.571 129.702 121.223 -0.153 0.000 2.282 186 L HA 0.459 4.799 4.340 -0.000 0.000 0.288 186 L C -0.399 176.372 176.870 -0.165 0.000 1.033 186 L CA -0.267 54.492 54.840 -0.136 0.000 0.807 186 L CB 1.526 43.530 42.059 -0.092 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.263 126.064 119.914 -0.189 0.000 2.583 187 V HA 0.339 4.459 4.120 -0.000 0.000 0.287 187 V C 0.742 176.778 176.094 -0.097 0.000 1.051 187 V CA -0.402 61.777 62.300 -0.201 0.000 1.010 187 V CB 1.029 32.687 31.823 -0.275 0.000 0.988 187 V HN 0.779 nan 8.190 nan 0.000 0.478 188 K N 2.716 123.095 120.400 -0.035 0.000 2.402 188 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 188 K C 0.001 176.618 176.600 0.028 0.000 1.056 188 K CA 0.100 56.382 56.287 -0.008 0.000 1.069 188 K CB 1.214 33.712 32.500 -0.003 0.000 0.888 188 K HN 0.696 nan 8.250 nan 0.000 0.546 189 E N 0.948 121.196 120.200 0.080 0.000 2.287 189 E HA 0.180 4.530 4.350 -0.000 0.000 0.274 189 E C -1.237 175.457 176.600 0.156 0.000 0.896 189 E CA -0.243 56.217 56.400 0.100 0.000 0.788 189 E CB 1.908 31.669 29.700 0.102 0.000 1.244 189 E HN -0.146 nan 8.360 nan 0.000 0.408 190 T N 1.560 116.163 114.554 0.082 0.000 2.940 190 T HA 0.465 4.815 4.350 -0.000 0.000 0.309 190 T C 0.331 175.070 174.700 0.065 0.000 1.056 190 T CA 0.483 62.628 62.100 0.075 0.000 1.137 190 T CB 0.818 69.694 68.868 0.013 0.000 0.976 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.164 110.004 108.800 0.067 0.000 2.317 191 G HA2 0.372 4.332 3.960 -0.000 0.000 0.293 191 G HA3 0.372 4.332 3.960 -0.000 0.000 0.293 191 G C -2.249 172.539 174.900 -0.185 0.000 1.287 191 G CA -0.981 44.038 45.100 -0.135 0.000 0.850 191 G HN 0.484 nan 8.290 nan 0.000 0.515 192 Y N -0.177 120.053 120.300 -0.118 0.000 2.326 192 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 192 Y C -0.118 175.690 175.900 -0.153 0.000 1.023 192 Y CA -0.276 57.829 58.100 0.008 0.000 1.143 192 Y CB 1.354 39.824 38.460 0.016 0.000 1.183 192 Y HN 0.373 nan 8.280 nan 0.000 0.485 193 F N 2.760 122.861 119.950 0.252 0.000 2.577 193 F HA 0.421 4.948 4.527 -0.000 0.000 0.318 193 F C -0.868 175.105 175.800 0.288 0.000 1.065 193 F CA -1.459 56.671 58.000 0.217 0.000 0.929 193 F CB 1.346 40.415 39.000 0.116 0.000 1.237 193 F HN 0.261 nan 8.300 nan 0.000 0.468 194 F N 4.148 124.296 119.950 0.329 0.000 2.332 194 F HA 0.657 5.184 4.527 -0.000 0.000 0.368 194 F C -0.865 175.104 175.800 0.282 0.000 1.110 194 F CA -0.996 57.156 58.000 0.254 0.000 1.087 194 F CB 0.147 39.261 39.000 0.190 0.000 1.235 194 F HN 0.237 nan 8.300 nan 0.000 0.470 195 I N 7.468 127.876 120.570 -0.270 0.000 2.437 195 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 195 I C -1.038 174.787 176.117 -0.486 0.000 0.984 195 I CA -1.040 60.103 61.300 -0.262 0.000 1.214 195 I CB 1.371 39.372 38.000 0.001 0.000 1.365 195 I HN 0.596 nan 8.210 nan 0.000 0.469 196 Y N 2.613 122.685 120.300 -0.381 0.000 2.571 196 Y HA 0.915 5.465 4.550 -0.000 0.000 0.341 196 Y C -0.528 175.296 175.900 -0.126 0.000 1.076 196 Y CA -1.211 56.653 58.100 -0.393 0.000 1.029 196 Y CB 1.813 40.096 38.460 -0.296 0.000 1.308 196 Y HN 0.631 nan 8.280 nan 0.000 0.461 197 G N 1.685 110.349 108.800 -0.227 0.000 2.768 197 G HA2 0.485 4.445 3.960 -0.000 0.000 0.297 197 G HA3 0.485 4.445 3.960 -0.000 0.000 0.297 197 G C -2.587 172.097 174.900 -0.361 0.000 1.430 197 G CA -0.946 44.030 45.100 -0.206 0.000 1.030 197 G HN 0.892 nan 8.290 nan 0.000 0.553 198 Q N 0.736 120.194 119.800 -0.569 0.000 2.359 198 Q HA 0.744 5.084 4.340 -0.000 0.000 0.274 198 Q C -1.772 173.940 176.000 -0.479 0.000 1.074 198 Q CA -0.739 54.784 55.803 -0.466 0.000 0.810 198 Q CB 2.941 31.362 28.738 -0.529 0.000 1.342 198 Q HN 0.491 nan 8.270 nan 0.000 0.427 199 V N 3.323 123.072 119.914 -0.275 0.000 2.841 199 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 199 V C -1.244 174.641 176.094 -0.348 0.000 1.090 199 V CA -0.904 61.162 62.300 -0.390 0.000 0.930 199 V CB 1.872 33.328 31.823 -0.612 0.000 1.014 199 V HN 0.773 nan 8.190 nan 0.000 0.425 200 L N 4.932 125.944 121.223 -0.353 0.000 2.262 200 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 200 L C -1.082 175.602 176.870 -0.311 0.000 1.035 200 L CA -0.068 54.653 54.840 -0.198 0.000 0.820 200 L CB 0.392 42.408 42.059 -0.072 0.000 1.204 200 L HN 0.543 nan 8.230 nan 0.000 0.424 201 Y N 2.542 122.849 120.300 0.011 0.000 2.308 201 Y HA 0.432 4.982 4.550 -0.000 0.000 0.329 201 Y C 1.341 177.241 175.900 -0.000 0.000 1.111 201 Y CA 0.004 58.103 58.100 -0.001 0.000 1.179 201 Y CB 1.504 39.961 38.460 -0.006 0.000 1.201 201 Y HN 0.673 nan 8.280 nan 0.000 0.483 202 T N -2.346 112.283 114.554 0.125 0.000 3.339 202 T HA 0.126 4.476 4.350 -0.000 0.000 0.292 202 T C -0.406 174.338 174.700 0.073 0.000 1.012 202 T CA -0.564 61.582 62.100 0.076 0.000 0.937 202 T CB -0.160 68.729 68.868 0.036 0.000 1.164 202 T HN 0.512 nan 8.240 nan 0.000 0.509 203 D N 1.258 121.721 120.400 0.104 0.000 2.255 203 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 203 D C 0.744 177.070 176.300 0.043 0.000 1.078 203 D CA -0.388 53.654 54.000 0.070 0.000 0.896 203 D CB 2.024 42.874 40.800 0.083 0.000 1.194 203 D HN 0.033 nan 8.370 nan 0.000 0.429 204 K N 0.667 121.087 120.400 0.034 0.000 2.366 204 K HA 0.043 4.363 4.320 -0.000 0.000 0.198 204 K C 0.349 176.970 176.600 0.035 0.000 1.044 204 K CA 0.259 56.565 56.287 0.031 0.000 0.973 204 K CB -0.051 32.467 32.500 0.030 0.000 0.767 204 K HN 0.354 nan 8.250 nan 0.000 0.475 205 T N 1.079 115.651 114.554 0.030 0.000 2.939 205 T HA -0.135 4.215 4.350 -0.000 0.000 0.312 205 T C 0.918 175.647 174.700 0.049 0.000 1.064 205 T CA 0.646 62.779 62.100 0.054 0.000 1.136 205 T CB 0.144 69.020 68.868 0.014 0.000 1.035 205 T HN 0.404 nan 8.240 nan 0.000 0.538 206 Y N 1.431 121.707 120.300 -0.040 0.000 2.298 206 Y HA 0.165 4.715 4.550 0.000 0.000 0.287 206 Y C 0.638 176.503 175.900 -0.058 0.000 1.164 206 Y CA 0.527 58.603 58.100 -0.041 0.000 1.229 206 Y CB 0.068 38.506 38.460 -0.036 0.000 0.977 206 Y HN 0.609 nan 8.280 nan 0.000 0.538 207 A N 1.382 123.674 122.820 -0.879 0.000 2.465 207 A HA 0.652 4.972 4.320 -0.000 0.000 0.292 207 A C -0.942 176.303 177.584 -0.565 0.000 1.041 207 A CA -0.926 50.631 52.037 -0.800 0.000 0.718 207 A CB 1.084 19.387 19.000 -1.161 0.000 1.266 207 A HN 0.199 nan 8.150 nan 0.000 0.403 208 M N 0.917 120.212 119.600 -0.507 0.000 2.777 208 M HA 0.897 5.377 4.480 -0.000 0.000 0.307 208 M C 0.486 176.308 176.300 -0.796 0.000 1.228 208 M CA -0.094 54.800 55.300 -0.678 0.000 0.871 208 M CB 1.688 33.766 32.600 -0.869 0.000 1.721 208 M HN 1.640 nan 8.290 nan 0.000 0.487 209 G N 0.173 108.408 108.800 -0.942 0.000 2.337 209 G HA2 0.450 4.410 3.960 -0.000 0.000 0.298 209 G HA3 0.450 4.410 3.960 -0.000 0.000 0.298 209 G C -2.015 172.825 174.900 -0.099 0.000 1.335 209 G CA -0.786 44.006 45.100 -0.513 0.000 0.875 209 G HN 1.097 nan 8.290 nan 0.000 0.579 210 H N -2.088 116.988 119.070 0.011 0.000 2.960 210 H HA 0.836 5.392 4.556 -0.000 0.000 0.338 210 H C -0.955 174.352 175.328 -0.035 0.000 1.261 210 H CA -1.300 54.752 56.048 0.006 0.000 1.136 210 H CB 1.540 31.321 29.762 0.031 0.000 1.875 210 H HN 0.560 nan 8.280 nan 0.000 0.550 211 L N 1.446 122.713 121.223 0.073 0.000 2.362 211 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 211 L C -0.713 176.162 176.870 0.009 0.000 0.998 211 L CA -0.851 53.997 54.840 0.015 0.000 0.820 211 L CB 2.083 44.129 42.059 -0.021 0.000 1.270 211 L HN 0.528 nan 8.230 nan 0.000 0.415 212 I N 3.249 123.849 120.570 0.049 0.000 2.307 212 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 212 I C -0.133 175.993 176.117 0.014 0.000 1.054 212 I CA -0.145 61.178 61.300 0.039 0.000 1.218 212 I CB 0.958 39.087 38.000 0.215 0.000 1.398 212 I HN 0.655 nan 8.210 nan 0.000 0.475 213 Q N 5.930 125.720 119.800 -0.016 0.000 2.248 213 Q HA 0.597 4.937 4.340 -0.000 0.000 0.263 213 Q C -0.416 175.576 176.000 -0.012 0.000 1.007 213 Q CA -0.972 54.811 55.803 -0.033 0.000 0.877 213 Q CB 2.725 31.433 28.738 -0.050 0.000 1.315 213 Q HN 0.479 nan 8.270 nan 0.000 0.454 214 R N 1.070 121.546 120.500 -0.040 0.000 2.480 214 R HA 0.317 4.657 4.340 -0.000 0.000 0.306 214 R C -1.200 175.075 176.300 -0.041 0.000 0.958 214 R CA -0.571 55.504 56.100 -0.043 0.000 0.861 214 R CB 0.942 31.205 30.300 -0.061 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.389 124.764 120.400 -0.042 0.000 2.300 215 K HA 0.204 4.524 4.320 -0.000 0.000 0.264 215 K C -0.631 175.937 176.600 -0.053 0.000 1.083 215 K CA -0.494 55.768 56.287 -0.041 0.000 0.958 215 K CB 1.439 33.916 32.500 -0.039 0.000 1.318 215 K HN 0.394 nan 8.250 nan 0.000 0.448 216 K N 1.207 121.582 120.400 -0.043 0.000 2.489 216 K HA -0.055 4.265 4.320 -0.000 0.000 0.278 216 K C 1.024 177.591 176.600 -0.056 0.000 1.000 216 K CA -0.195 56.066 56.287 -0.044 0.000 1.012 216 K CB 1.015 33.512 32.500 -0.005 0.000 0.903 216 K HN 0.253 nan 8.250 nan 0.000 0.485 217 V N 3.710 123.563 119.914 -0.102 0.000 2.878 217 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 217 V C 0.105 176.200 176.094 0.002 0.000 1.075 217 V CA 0.964 63.200 62.300 -0.105 0.000 1.096 217 V CB -0.194 31.501 31.823 -0.213 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.540 118.478 119.070 -0.088 0.000 2.504 218 H HA 0.624 5.180 4.556 -0.000 0.000 0.322 218 H C -1.010 174.191 175.328 -0.212 0.000 1.055 218 H CA -0.769 55.174 56.048 -0.175 0.000 1.231 218 H CB 1.711 31.431 29.762 -0.069 0.000 1.417 218 H HN 0.165 nan 8.280 nan 0.000 0.472 219 V N 4.919 124.658 119.914 -0.291 0.000 2.638 219 V HA 0.296 4.416 4.120 -0.000 0.000 0.306 219 V C -0.875 174.931 176.094 -0.479 0.000 1.052 219 V CA -0.817 61.348 62.300 -0.225 0.000 0.885 219 V CB 1.432 33.190 31.823 -0.109 0.000 0.999 219 V HN 0.548 nan 8.190 nan 0.000 0.424 220 F N 1.950 121.906 119.950 0.011 0.000 2.508 220 F HA 0.785 5.312 4.527 -0.000 0.000 0.325 220 F C 1.187 176.988 175.800 0.000 0.000 1.090 220 F CA 0.424 58.423 58.000 -0.002 0.000 0.945 220 F CB 1.827 40.824 39.000 -0.005 0.000 1.156 220 F HN 0.840 nan 8.300 nan 0.000 0.463 221 G N 2.328 111.230 108.800 0.169 0.000 2.672 221 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.324 221 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.324 221 G C 0.576 175.515 174.900 0.065 0.000 1.286 221 G CA 0.791 45.950 45.100 0.099 0.000 1.004 221 G HN 0.890 nan 8.290 nan 0.000 0.548 222 D N 1.629 122.064 120.400 0.058 0.000 2.352 222 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 222 D C 0.738 177.065 176.300 0.044 0.000 1.148 222 D CA 0.513 54.537 54.000 0.041 0.000 0.844 222 D CB -0.309 40.510 40.800 0.032 0.000 0.933 222 D HN 0.680 nan 8.370 nan 0.000 0.507 223 E N 0.173 120.412 120.200 0.065 0.000 2.418 223 E HA 0.167 4.517 4.350 -0.000 0.000 0.261 223 E C -0.102 176.521 176.600 0.038 0.000 1.070 223 E CA -0.160 56.279 56.400 0.065 0.000 0.931 223 E CB 1.044 30.808 29.700 0.107 0.000 0.954 223 E HN 0.264 nan 8.360 nan 0.000 0.439 224 L N 1.966 123.207 121.223 0.031 0.000 2.289 224 L HA 0.070 4.410 4.340 -0.000 0.000 0.285 224 L C 1.452 178.330 176.870 0.012 0.000 1.049 224 L CA -0.202 54.649 54.840 0.017 0.000 0.804 224 L CB 1.458 43.526 42.059 0.014 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.749 118.451 115.700 0.002 0.000 2.453 225 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 225 S C 0.329 174.921 174.600 -0.013 0.000 1.005 225 S CA 0.198 58.394 58.200 -0.007 0.000 0.949 225 S CB -0.068 63.123 63.200 -0.016 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.216 123.432 121.223 -0.012 0.000 2.305 226 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 226 L C -1.144 175.712 176.870 -0.023 0.000 1.013 226 L CA -0.550 54.278 54.840 -0.021 0.000 0.819 226 L CB 1.776 43.822 42.059 -0.022 0.000 1.227 226 L HN 0.021 nan 8.230 nan 0.000 0.417 227 V N 3.416 123.309 119.914 -0.036 0.000 2.555 227 V HA 0.479 4.599 4.120 -0.000 0.000 0.302 227 V C -0.025 176.025 176.094 -0.073 0.000 1.038 227 V CA -0.612 61.659 62.300 -0.048 0.000 0.887 227 V CB 2.113 33.905 31.823 -0.052 0.000 0.991 227 V HN 0.762 nan 8.190 nan 0.000 0.434 228 T N 6.193 120.700 114.554 -0.079 0.000 2.727 228 T HA 0.384 4.734 4.350 -0.000 0.000 0.298 228 T C 1.208 175.795 174.700 -0.188 0.000 0.942 228 T CA -0.182 61.859 62.100 -0.099 0.000 0.997 228 T CB 0.723 69.555 68.868 -0.062 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.351 123.396 121.223 -0.297 0.000 2.068 229 L HA 0.252 4.592 4.340 -0.000 0.000 0.204 229 L C -0.127 176.143 176.870 -1.000 0.000 1.076 229 L CA 1.167 55.572 54.840 -0.724 0.000 0.753 229 L CB 0.019 41.538 42.059 -0.900 0.000 0.910 229 L HN 0.532 nan 8.230 nan 0.000 0.439 230 F N -1.039 118.904 119.950 -0.012 0.000 2.619 230 F HA 0.499 5.026 4.527 -0.000 0.000 0.308 230 F C -0.269 175.500 175.800 -0.051 0.000 1.097 230 F CA -1.037 56.948 58.000 -0.024 0.000 0.953 230 F CB 1.452 40.437 39.000 -0.025 0.000 1.287 230 F HN -0.148 nan 8.300 nan 0.000 0.446 231 R N 0.885 121.448 120.500 0.105 0.000 2.574 231 R HA 0.811 5.151 4.340 -0.000 0.000 0.288 231 R C -1.987 174.248 176.300 -0.107 0.000 1.004 231 R CA -0.524 55.554 56.100 -0.037 0.000 0.895 231 R CB 1.436 31.707 30.300 -0.049 0.000 1.191 231 R HN 0.801 nan 8.270 nan 0.000 0.444 232 c N 4.633 123.051 118.600 -0.303 0.000 2.358 232 c HA 0.792 5.362 4.570 -0.000 0.000 0.342 232 c C -0.113 173.799 174.090 -0.297 0.000 1.234 232 c CA -0.511 55.630 56.329 -0.313 0.000 1.969 232 c CB 0.356 42.547 42.510 -0.531 0.000 2.346 232 c HN 0.910 nan 8.230 nan 0.000 0.525 233 I N 5.035 125.489 120.570 -0.193 0.000 2.680 233 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 233 I C -1.752 174.262 176.117 -0.172 0.000 1.244 233 I CA -0.139 61.031 61.300 -0.217 0.000 1.042 233 I CB 1.749 39.635 38.000 -0.191 0.000 1.277 233 I HN 0.578 nan 8.210 nan 0.000 0.423 234 Q N 5.643 125.308 119.800 -0.224 0.000 2.323 234 Q HA 0.439 4.779 4.340 -0.000 0.000 0.271 234 Q C -1.272 174.613 176.000 -0.192 0.000 1.048 234 Q CA -0.864 54.846 55.803 -0.156 0.000 0.792 234 Q CB 2.661 31.345 28.738 -0.090 0.000 1.280 234 Q HN 0.608 nan 8.270 nan 0.000 0.441 235 N N 2.320 120.943 118.700 -0.128 0.000 2.513 235 N HA 0.281 5.021 4.740 -0.000 0.000 0.268 235 N C -0.303 175.161 175.510 -0.077 0.000 1.180 235 N CA 0.220 53.200 53.050 -0.117 0.000 0.948 235 N CB 0.713 39.171 38.487 -0.047 0.000 1.083 235 N HN 0.393 nan 8.380 nan 0.000 0.455 236 M N 2.379 121.936 119.600 -0.072 0.000 2.578 236 M HA 0.507 4.987 4.480 -0.000 0.000 0.321 236 M C -1.974 174.330 176.300 0.008 0.000 1.182 236 M CA -1.948 53.336 55.300 -0.027 0.000 0.965 236 M CB 1.061 33.640 32.600 -0.035 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.375 nan 4.420 nan 0.000 0.284 237 P C -0.433 176.883 177.300 0.027 0.000 1.292 237 P CA -0.253 62.861 63.100 0.024 0.000 0.800 237 P CB 1.356 33.069 31.700 0.022 0.000 1.188 238 E N -1.200 119.016 120.200 0.026 0.000 2.472 238 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 238 E C -0.170 176.443 176.600 0.021 0.000 1.033 238 E CA 0.421 56.836 56.400 0.025 0.000 0.886 238 E CB 0.257 29.970 29.700 0.022 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.125 113.441 114.554 0.021 0.000 2.881 239 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 239 T C 0.054 174.767 174.700 0.021 0.000 0.990 239 T CA -0.829 61.282 62.100 0.019 0.000 0.976 239 T CB 1.172 70.050 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.617 121.853 121.223 0.022 0.000 3.573 240 L HA -0.095 4.245 4.340 -0.000 0.000 0.578 240 L C -2.440 174.448 176.870 0.029 0.000 1.299 240 L CA -0.596 54.258 54.840 0.024 0.000 0.914 240 L CB -1.497 40.575 42.059 0.021 0.000 1.563 240 L HN 0.518 nan 8.230 nan 0.000 0.860 241 P HA 0.233 nan 4.420 nan 0.000 0.271 241 P C -0.438 176.892 177.300 0.051 0.000 1.226 241 P CA 0.146 63.271 63.100 0.042 0.000 0.765 241 P CB 0.593 32.320 31.700 0.045 0.000 0.835 242 N N 2.219 120.952 118.700 0.056 0.000 2.751 242 N HA 0.208 4.948 4.740 -0.000 0.000 0.234 242 N C -1.360 174.194 175.510 0.073 0.000 1.403 242 N CA -0.471 52.616 53.050 0.061 0.000 0.747 242 N CB 0.237 38.751 38.487 0.046 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.523 119.287 118.700 0.108 0.000 2.354 243 N HA 0.360 5.100 4.740 -0.000 0.000 0.287 243 N C -0.645 174.973 175.510 0.180 0.000 1.016 243 N CA -0.366 52.757 53.050 0.122 0.000 0.871 243 N CB 1.701 40.249 38.487 0.102 0.000 1.299 243 N HN 0.419 nan 8.380 nan 0.000 0.482 244 S N 0.318 116.104 115.700 0.143 0.000 2.672 244 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 244 S C -0.188 174.535 174.600 0.206 0.000 1.207 244 S CA -0.566 57.723 58.200 0.148 0.000 1.002 244 S CB 1.456 64.724 63.200 0.113 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.342 121.091 118.600 0.248 0.000 2.505 245 c HA 0.649 5.219 4.570 -0.000 0.000 0.342 245 c C -1.446 172.832 174.090 0.313 0.000 1.121 245 c CA -0.582 55.914 56.329 0.278 0.000 1.306 245 c CB -0.134 42.595 42.510 0.364 0.000 1.897 245 c HN 0.907 nan 8.230 nan 0.000 0.446 246 Y N 3.750 124.124 120.300 0.123 0.000 2.429 246 Y HA 0.771 5.321 4.550 -0.000 0.000 0.342 246 Y C -0.144 175.812 175.900 0.092 0.000 1.004 246 Y CA -0.051 58.119 58.100 0.116 0.000 1.075 246 Y CB 1.734 40.262 38.460 0.114 0.000 1.214 246 Y HN 0.626 nan 8.280 nan 0.000 0.455 247 S N 3.576 119.090 115.700 -0.310 0.000 2.535 247 S HA 0.903 5.373 4.470 -0.000 0.000 0.272 247 S C -1.847 172.454 174.600 -0.499 0.000 1.149 247 S CA 0.025 58.112 58.200 -0.190 0.000 0.888 247 S CB 0.801 63.955 63.200 -0.078 0.000 1.110 247 S HN 1.296 nan 8.310 nan 0.000 0.463 248 A N 2.164 124.727 122.820 -0.428 0.000 2.604 248 A HA 0.972 5.292 4.320 -0.000 0.000 0.295 248 A C -0.137 176.937 177.584 -0.849 0.000 1.067 248 A CA -0.119 51.504 52.037 -0.690 0.000 0.683 248 A CB 1.132 19.877 19.000 -0.426 0.000 1.281 248 A HN 1.601 nan 8.150 nan 0.000 0.407 249 G N -0.384 107.650 108.800 -1.276 0.000 2.606 249 G HA2 0.592 4.552 3.960 -0.000 0.000 0.300 249 G HA3 0.592 4.552 3.960 -0.000 0.000 0.300 249 G C -1.513 173.358 174.900 -0.049 0.000 1.360 249 G CA -0.593 44.111 45.100 -0.660 0.000 0.783 249 G HN 0.780 nan 8.290 nan 0.000 0.484 250 I N 0.661 121.452 120.570 0.368 0.000 2.460 250 I HA 0.670 4.840 4.170 -0.000 0.000 0.298 250 I C 0.356 176.754 176.117 0.469 0.000 0.989 250 I CA -0.681 60.877 61.300 0.431 0.000 1.173 250 I CB 1.854 40.065 38.000 0.352 0.000 1.338 250 I HN 0.729 nan 8.210 nan 0.000 0.456 251 A N 4.805 127.885 122.820 0.433 0.000 2.572 251 A HA 0.683 5.003 4.320 -0.000 0.000 0.295 251 A C -1.167 176.630 177.584 0.355 0.000 1.072 251 A CA -0.764 51.472 52.037 0.330 0.000 0.691 251 A CB 1.839 20.966 19.000 0.212 0.000 1.291 251 A HN 0.604 nan 8.150 nan 0.000 0.404 252 K N 1.448 121.994 120.400 0.243 0.000 2.248 252 K HA 0.677 4.997 4.320 -0.000 0.000 0.281 252 K C -1.410 175.217 176.600 0.046 0.000 1.054 252 K CA 0.068 56.390 56.287 0.059 0.000 0.903 252 K CB 0.205 32.665 32.500 -0.067 0.000 1.077 252 K HN 0.558 nan 8.250 nan 0.000 0.474 253 L N 2.890 124.166 121.223 0.089 0.000 2.346 253 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 253 L C -0.304 176.566 176.870 0.001 0.000 1.007 253 L CA -1.185 53.655 54.840 0.000 0.000 0.818 253 L CB 1.993 43.943 42.059 -0.182 0.000 1.284 253 L HN 0.655 nan 8.230 nan 0.000 0.424 254 E N 1.239 121.401 120.200 -0.064 0.000 2.214 254 E HA 0.134 4.484 4.350 -0.000 0.000 0.274 254 E C -0.642 175.890 176.600 -0.114 0.000 0.977 254 E CA -0.567 55.783 56.400 -0.082 0.000 0.827 254 E CB 1.403 31.024 29.700 -0.132 0.000 1.130 254 E HN 0.444 nan 8.360 nan 0.000 0.394 255 E N 2.247 122.396 120.200 -0.085 0.000 2.491 255 E HA 0.087 4.437 4.350 -0.000 0.000 0.250 255 E C 0.231 176.747 176.600 -0.139 0.000 1.061 255 E CA 1.127 57.479 56.400 -0.080 0.000 0.942 255 E CB -0.329 29.348 29.700 -0.039 0.000 0.957 255 E HN 0.783 nan 8.360 nan 0.000 0.480 256 G N 4.273 112.996 108.800 -0.129 0.000 2.284 256 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.201 256 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.201 256 G C -0.134 174.684 174.900 -0.138 0.000 0.998 256 G CA -0.102 44.919 45.100 -0.133 0.000 0.651 256 G HN 0.604 nan 8.290 nan 0.000 0.489 257 D N 1.362 121.669 120.400 -0.154 0.000 2.357 257 D HA 0.523 5.163 4.640 -0.000 0.000 0.242 257 D C 0.468 176.689 176.300 -0.132 0.000 1.153 257 D CA 0.450 54.367 54.000 -0.138 0.000 0.918 257 D CB 0.837 41.550 40.800 -0.145 0.000 1.181 257 D HN 0.534 nan 8.370 nan 0.000 0.435 258 E N 0.217 120.356 120.200 -0.102 0.000 2.266 258 E HA 0.474 4.824 4.350 -0.000 0.000 0.268 258 E C -0.654 175.911 176.600 -0.057 0.000 0.879 258 E CA -0.691 55.658 56.400 -0.086 0.000 0.762 258 E CB 2.098 31.765 29.700 -0.055 0.000 1.199 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.737 123.934 121.223 -0.042 0.000 2.317 259 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 259 L C -0.315 176.675 176.870 0.201 0.000 1.024 259 L CA -0.632 54.242 54.840 0.057 0.000 0.810 259 L CB 1.388 43.456 42.059 0.015 0.000 1.240 259 L HN 0.556 nan 8.230 nan 0.000 0.427 260 Q N 3.197 123.119 119.800 0.202 0.000 2.379 260 Q HA 0.629 4.969 4.340 -0.000 0.000 0.278 260 Q C -1.575 174.376 176.000 -0.082 0.000 1.068 260 Q CA -0.876 55.033 55.803 0.177 0.000 0.816 260 Q CB 3.011 31.864 28.738 0.193 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.891 122.946 121.223 -0.278 0.000 2.298 261 L HA 0.876 5.216 4.340 -0.000 0.000 0.284 261 L C -1.361 175.355 176.870 -0.256 0.000 1.013 261 L CA -0.523 54.048 54.840 -0.447 0.000 0.824 261 L CB 1.253 42.798 42.059 -0.857 0.000 1.221 261 L HN 0.922 nan 8.230 nan 0.000 0.418 262 A N 6.357 128.987 122.820 -0.318 0.000 2.342 262 A HA 0.693 5.013 4.320 -0.000 0.000 0.323 262 A C -0.751 176.676 177.584 -0.261 0.000 1.125 262 A CA -0.575 51.100 52.037 -0.603 0.000 0.785 262 A CB 1.033 19.559 19.000 -0.790 0.000 1.221 262 A HN 0.719 nan 8.150 nan 0.000 0.463 263 I N 4.187 124.612 120.570 -0.240 0.000 2.307 263 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 263 I C -1.895 174.254 176.117 0.053 0.000 1.054 263 I CA -1.932 59.367 61.300 -0.001 0.000 1.218 263 I CB 1.826 39.856 38.000 0.050 0.000 1.398 263 I HN 0.443 nan 8.210 nan 0.000 0.475 264 P HA 0.120 nan 4.420 nan 0.000 0.235 264 P C -0.604 176.615 177.300 -0.134 0.000 1.765 264 P CA 0.129 63.210 63.100 -0.032 0.000 1.034 264 P CB -0.091 31.613 31.700 0.008 0.000 1.984 265 R N 0.802 121.245 120.500 -0.095 0.000 2.561 265 R HA 0.282 4.622 4.340 -0.000 0.000 0.266 265 R C -0.439 175.835 176.300 -0.044 0.000 1.091 265 R CA -0.754 55.302 56.100 -0.074 0.000 0.927 265 R CB 1.772 32.046 30.300 -0.042 0.000 1.240 265 R HN 0.242 nan 8.270 nan 0.000 0.449 266 E N 2.120 122.295 120.200 -0.042 0.000 2.316 266 E HA 0.008 4.358 4.350 -0.000 0.000 0.275 266 E C -0.052 176.550 176.600 0.003 0.000 1.029 266 E CA -0.097 56.294 56.400 -0.014 0.000 0.871 266 E CB 0.450 30.139 29.700 -0.018 0.000 1.022 266 E HN 0.390 nan 8.360 nan 0.000 0.418 267 N N 1.538 120.248 118.700 0.016 0.000 2.688 267 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 267 N C -1.157 174.362 175.510 0.015 0.000 1.016 267 N CA 0.543 53.602 53.050 0.015 0.000 0.747 267 N CB -0.564 37.929 38.487 0.011 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.399 124.231 122.820 0.021 0.000 2.498 268 A HA 0.133 4.453 4.320 -0.000 0.000 0.239 268 A C 0.674 178.278 177.584 0.033 0.000 1.068 268 A CA 0.228 52.290 52.037 0.041 0.000 0.766 268 A CB 0.396 19.438 19.000 0.070 0.000 1.003 268 A HN 0.341 nan 8.150 nan 0.000 0.497 269 Q N 1.683 121.516 119.800 0.055 0.000 2.456 269 Q HA 0.415 4.755 4.340 -0.000 0.000 0.234 269 Q C -0.175 175.843 176.000 0.030 0.000 1.061 269 Q CA 0.175 55.998 55.803 0.034 0.000 0.896 269 Q CB 0.402 29.164 28.738 0.039 0.000 1.233 269 Q HN 0.726 nan 8.270 nan 0.000 0.506 270 I N -2.372 118.175 120.570 -0.038 0.000 3.170 270 I HA 0.687 4.857 4.170 -0.000 0.000 0.312 270 I C -0.103 175.953 176.117 -0.103 0.000 1.085 270 I CA -1.142 60.085 61.300 -0.122 0.000 0.999 270 I CB 2.129 39.981 38.000 -0.248 0.000 1.233 270 I HN 0.119 nan 8.210 nan 0.000 0.467 271 S N 1.393 117.019 115.700 -0.124 0.000 2.489 271 S HA 0.570 5.040 4.470 -0.000 0.000 0.291 271 S C 0.023 174.573 174.600 -0.083 0.000 1.151 271 S CA -0.783 57.373 58.200 -0.073 0.000 1.082 271 S CB 0.871 64.045 63.200 -0.044 0.000 1.019 271 S HN 0.621 nan 8.310 nan 0.000 0.492 272 L N 3.260 124.451 121.223 -0.054 0.000 2.928 272 L HA 0.356 4.696 4.340 -0.000 0.000 0.246 272 L C -0.336 176.539 176.870 0.008 0.000 1.239 272 L CA -0.265 54.545 54.840 -0.050 0.000 1.035 272 L CB 0.018 42.037 42.059 -0.067 0.000 1.360 272 L HN 0.524 nan 8.230 nan 0.000 0.529 273 D N 0.738 121.156 120.400 0.031 0.000 2.308 273 D HA 0.104 4.744 4.640 -0.000 0.000 0.251 273 D C 1.239 177.614 176.300 0.125 0.000 1.127 273 D CA 0.116 54.157 54.000 0.067 0.000 0.876 273 D CB 2.255 43.092 40.800 0.062 0.000 1.176 273 D HN 0.171 nan 8.370 nan 0.000 0.446 274 G N 1.696 110.581 108.800 0.142 0.000 2.708 274 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.210 274 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.210 274 G C 0.800 175.850 174.900 0.250 0.000 1.141 274 G CA 0.256 45.482 45.100 0.210 0.000 0.788 274 G HN 0.495 nan 8.290 nan 0.000 0.531 275 D N -0.866 119.660 120.400 0.209 0.000 2.369 275 D HA 0.097 4.737 4.640 -0.000 0.000 0.211 275 D C 1.393 177.894 176.300 0.334 0.000 1.077 275 D CA -0.109 54.015 54.000 0.207 0.000 0.842 275 D CB 0.411 41.282 40.800 0.118 0.000 0.947 275 D HN 0.158 nan 8.370 nan 0.000 0.509 276 V N -0.576 119.542 119.914 0.341 0.000 3.408 276 V HA 0.188 4.308 4.120 -0.000 0.000 0.263 276 V C -0.276 175.900 176.094 0.136 0.000 1.503 276 V CA 0.755 63.212 62.300 0.262 0.000 1.046 276 V CB 0.996 32.897 31.823 0.130 0.000 0.851 276 V HN 0.129 nan 8.190 nan 0.000 0.435 277 T N 2.984 117.650 114.554 0.188 0.000 2.963 277 T HA 0.605 4.955 4.350 -0.000 0.000 0.328 277 T C -0.951 173.948 174.700 0.332 0.000 1.048 277 T CA -0.183 61.944 62.100 0.045 0.000 1.033 277 T CB 0.468 69.326 68.868 -0.016 0.000 1.010 277 T HN 0.323 nan 8.240 nan 0.000 0.469 278 F N 1.051 121.164 119.950 0.273 0.000 2.664 278 F HA 0.937 5.464 4.527 0.000 0.000 0.317 278 F C -1.699 174.096 175.800 -0.009 0.000 1.108 278 F CA -2.034 56.091 58.000 0.209 0.000 0.957 278 F CB 1.409 40.521 39.000 0.186 0.000 1.365 278 F HN 0.326 nan 8.300 nan 0.000 0.475 279 F N 0.622 120.352 119.950 -0.367 0.000 2.605 279 F HA 0.812 5.339 4.527 0.000 0.000 0.320 279 F C -0.798 174.576 175.800 -0.710 0.000 1.159 279 F CA -1.072 56.509 58.000 -0.698 0.000 0.999 279 F CB 1.770 40.033 39.000 -1.229 0.000 1.258 279 F HN 0.999 nan 8.300 nan 0.000 0.464 280 G N 2.436 110.492 108.800 -1.240 0.000 2.660 280 G HA2 0.847 4.807 3.960 -0.000 0.000 0.290 280 G HA3 0.847 4.807 3.960 -0.000 0.000 0.290 280 G C -2.376 171.830 174.900 -1.156 0.000 1.432 280 G CA -0.379 43.974 45.100 -1.245 0.000 0.807 280 G HN 1.174 nan 8.290 nan 0.000 0.485 281 A N -0.563 121.934 122.820 -0.538 0.000 2.475 281 A HA 0.840 5.160 4.320 -0.000 0.000 0.301 281 A C -1.704 175.983 177.584 0.172 0.000 1.059 281 A CA -0.624 51.320 52.037 -0.156 0.000 0.710 281 A CB 2.094 20.947 19.000 -0.245 0.000 1.288 281 A HN 1.753 nan 8.150 nan 0.000 0.408 282 L N 0.902 122.357 121.223 0.386 0.000 2.385 282 L HA 0.639 4.979 4.340 -0.000 0.000 0.273 282 L C -0.323 176.745 176.870 0.330 0.000 0.990 282 L CA -0.358 54.703 54.840 0.369 0.000 0.821 282 L CB 1.777 44.084 42.059 0.414 0.000 1.279 282 L HN 0.704 nan 8.230 nan 0.000 0.412 283 K N 5.213 125.695 120.400 0.137 0.000 2.258 283 K HA 0.504 4.824 4.320 -0.000 0.000 0.284 283 K C -1.005 175.498 176.600 -0.161 0.000 1.051 283 K CA -0.487 55.621 56.287 -0.299 0.000 0.923 283 K CB 0.586 32.821 32.500 -0.441 0.000 1.046 283 K HN 0.749 nan 8.250 nan 0.000 0.474 284 L N 5.189 126.316 121.223 -0.159 0.000 2.417 284 L HA 0.222 4.562 4.340 -0.000 0.000 0.268 284 L C 0.618 177.447 176.870 -0.067 0.000 1.158 284 L CA -0.655 54.154 54.840 -0.050 0.000 0.819 284 L CB 0.468 42.538 42.059 0.018 0.000 1.112 284 L HN 0.597 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