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 0.001 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 3.547 118.103 114.554 0.004 0.000 2.893 143 T HA 0.490 4.840 4.350 0.000 0.000 0.291 143 T C -0.710 173.996 174.700 0.010 0.000 1.028 143 T CA -0.526 61.580 62.100 0.010 0.000 0.995 143 T CB 2.403 71.282 68.868 0.018 0.000 1.051 143 T HN 0.684 nan 8.240 nan 0.000 0.470 144 Q N 2.385 122.196 119.800 0.018 0.000 2.390 144 Q HA 0.233 4.573 4.340 0.000 0.000 0.249 144 Q C -0.708 175.326 176.000 0.056 0.000 0.996 144 Q CA -0.687 55.129 55.803 0.022 0.000 0.899 144 Q CB 0.627 29.380 28.738 0.024 0.000 1.216 144 Q HN 0.516 nan 8.270 nan 0.000 0.465 145 D N 1.744 122.175 120.400 0.051 0.000 2.357 145 D HA 0.250 4.890 4.640 0.000 0.000 0.242 145 D C -0.099 176.275 176.300 0.123 0.000 1.153 145 D CA 0.045 54.096 54.000 0.086 0.000 0.918 145 D CB 0.811 41.658 40.800 0.077 0.000 1.181 145 D HN 0.606 nan 8.370 nan 0.000 0.435 146 C N -0.077 119.300 119.300 0.129 0.000 3.289 146 C HA 0.760 5.220 4.460 0.000 0.000 0.354 146 C C -1.226 173.704 174.990 -0.099 0.000 1.201 146 C CA -1.168 57.914 59.018 0.106 0.000 1.199 146 C CB 0.084 27.955 27.740 0.219 0.000 1.511 146 C HN 0.689 nan 8.230 nan 0.000 0.506 147 L N 1.322 122.385 121.223 -0.267 0.000 2.445 147 L HA 0.800 5.141 4.340 0.000 0.000 0.262 147 L C -1.001 175.494 176.870 -0.625 0.000 0.974 147 L CA -0.067 54.444 54.840 -0.549 0.000 0.822 147 L CB 2.026 43.871 42.059 -0.357 0.000 1.339 147 L HN 1.042 nan 8.230 nan 0.000 0.409 148 Q N 3.701 123.020 119.800 -0.802 0.000 2.372 148 Q HA 0.700 5.040 4.340 0.000 0.000 0.273 148 Q C -2.108 173.695 176.000 -0.328 0.000 1.078 148 Q CA -0.713 54.804 55.803 -0.477 0.000 0.806 148 Q CB 2.415 31.012 28.738 -0.236 0.000 1.332 148 Q HN 0.728 nan 8.270 nan 0.000 0.435 149 L N 4.308 125.362 121.223 -0.283 0.000 2.354 149 L HA 0.705 5.045 4.340 0.000 0.000 0.264 149 L C -0.449 176.463 176.870 0.069 0.000 1.008 149 L CA -1.072 53.673 54.840 -0.158 0.000 0.819 149 L CB 2.026 43.840 42.059 -0.409 0.000 1.339 149 L HN 0.677 nan 8.230 nan 0.000 0.420 150 I N -0.936 119.825 120.570 0.319 0.000 2.828 150 I HA 0.816 4.986 4.170 0.000 0.000 0.302 150 I C 0.008 176.469 176.117 0.573 0.000 1.101 150 I CA -1.011 60.574 61.300 0.475 0.000 1.031 150 I CB 2.068 40.250 38.000 0.304 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.475 125.569 122.820 0.455 0.000 2.540 151 A HA 0.102 4.422 4.320 0.000 0.000 0.239 151 A C -0.271 177.367 177.584 0.089 0.000 1.061 151 A CA 0.301 52.407 52.037 0.115 0.000 0.758 151 A CB -0.141 18.849 19.000 -0.016 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.671 122.077 120.400 0.009 0.000 2.467 152 D HA 0.293 4.933 4.640 0.000 0.000 0.220 152 D C 1.193 177.484 176.300 -0.014 0.000 1.103 152 D CA 0.315 54.328 54.000 0.021 0.000 0.886 152 D CB 0.324 41.139 40.800 0.024 0.000 1.025 152 D HN 0.376 nan 8.370 nan 0.000 0.514 153 S N 2.640 118.340 115.700 0.001 0.000 2.537 153 S HA -0.111 4.359 4.470 0.000 0.000 0.240 153 S C 1.108 175.703 174.600 -0.009 0.000 0.981 153 S CA 0.364 58.559 58.200 -0.009 0.000 0.948 153 S CB 0.004 63.208 63.200 0.005 0.000 0.759 153 S HN 0.465 nan 8.310 nan 0.000 0.531 154 E N 1.086 121.285 120.200 -0.003 0.000 2.479 154 E HA 0.186 4.536 4.350 0.000 0.000 0.193 154 E C -0.136 176.458 176.600 -0.010 0.000 1.049 154 E CA 0.259 56.658 56.400 -0.002 0.000 0.870 154 E CB 0.417 30.121 29.700 0.007 0.000 0.944 154 E HN 0.442 nan 8.360 nan 0.000 0.492 155 T N 2.172 116.713 114.554 -0.022 0.000 2.907 155 T HA 0.402 4.752 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 -1.349 60.734 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 -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.270 nan 4.420 nan 0.000 0.284 156 P C -0.161 177.108 177.300 -0.052 0.000 1.258 156 P CA -0.468 62.608 63.100 -0.039 0.000 0.824 156 P CB 0.323 32.008 31.700 -0.025 0.000 1.038 157 T N -0.193 114.328 114.554 -0.056 0.000 2.946 157 T HA 0.180 4.530 4.350 0.000 0.000 0.311 157 T C 0.683 175.371 174.700 -0.021 0.000 1.063 157 T CA -0.326 61.738 62.100 -0.060 0.000 1.139 157 T CB -0.276 68.560 68.868 -0.053 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.904 123.475 120.570 0.002 0.000 2.371 158 I HA 0.173 4.343 4.170 0.000 0.000 0.290 158 I C 0.524 176.710 176.117 0.115 0.000 1.028 158 I CA -0.677 60.645 61.300 0.037 0.000 1.345 158 I CB 0.930 38.940 38.000 0.017 0.000 1.407 158 I HN 0.534 nan 8.210 nan 0.000 0.501 159 Q N 6.870 126.719 119.800 0.082 0.000 2.290 159 Q HA 0.385 4.725 4.340 0.000 0.000 0.259 159 Q C -0.590 175.480 176.000 0.117 0.000 0.941 159 Q CA -0.370 55.499 55.803 0.111 0.000 0.912 159 Q CB 2.143 30.918 28.738 0.061 0.000 1.244 159 Q HN 0.518 nan 8.270 nan 0.000 0.441 160 K N 0.853 121.374 120.400 0.201 0.000 3.278 160 K HA 0.282 4.602 4.320 0.000 0.000 0.200 160 K C -0.296 176.428 176.600 0.207 0.000 1.107 160 K CA -0.265 56.126 56.287 0.173 0.000 0.923 160 K CB 1.041 33.635 32.500 0.157 0.000 0.787 160 K HN 0.930 nan 8.250 nan 0.000 0.481 161 G N 1.002 109.882 108.800 0.133 0.000 3.106 161 G HA2 -0.284 3.676 3.960 0.000 0.000 0.352 161 G HA3 -0.284 3.676 3.960 0.000 0.000 0.352 161 G C 0.374 175.318 174.900 0.073 0.000 0.563 161 G CA 0.378 45.531 45.100 0.088 0.000 0.945 161 G HN 0.358 nan 8.290 nan 0.000 0.470 162 S N 0.209 115.889 115.700 -0.033 0.000 1.811 162 S HA -0.262 4.208 4.470 0.000 0.000 0.234 162 S C 0.808 175.219 174.600 -0.315 0.000 0.947 162 S CA 2.084 60.151 58.200 -0.222 0.000 1.485 162 S CB -1.250 61.731 63.200 -0.364 0.000 1.892 162 S HN 1.371 nan 8.310 nan 0.000 0.542 163 Y N 1.048 121.371 120.300 0.038 0.000 2.528 163 Y HA 0.644 5.194 4.550 0.000 0.000 0.335 163 Y C 0.534 176.437 175.900 0.005 0.000 1.093 163 Y CA -0.595 57.490 58.100 -0.025 0.000 1.134 163 Y CB 1.678 40.114 38.460 -0.039 0.000 1.253 163 Y HN 0.000 nan 8.280 nan 0.000 0.478 164 T N 2.877 117.455 114.554 0.041 0.000 2.879 164 T HA 0.498 4.848 4.350 0.000 0.000 0.290 164 T C -1.287 173.318 174.700 -0.158 0.000 0.993 164 T CA -0.687 61.436 62.100 0.038 0.000 0.975 164 T CB 0.273 69.144 68.868 0.005 0.000 0.981 164 T HN 0.206 nan 8.240 nan 0.000 0.439 165 F N 1.562 121.485 119.950 -0.044 0.000 2.450 165 F HA 0.572 5.099 4.527 0.000 0.000 0.332 165 F C 0.324 175.972 175.800 -0.253 0.000 1.093 165 F CA -1.146 56.784 58.000 -0.117 0.000 1.003 165 F CB 1.196 40.142 39.000 -0.090 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.596 124.327 119.914 -0.305 0.000 2.583 166 V HA 0.249 4.369 4.120 0.000 0.000 0.287 166 V C -2.006 173.572 176.094 -0.861 0.000 1.051 166 V CA -1.625 60.262 62.300 -0.689 0.000 1.010 166 V CB 0.983 32.084 31.823 -1.204 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.140 nan 4.420 nan 0.000 0.284 167 P C -0.915 176.165 177.300 -0.367 0.000 1.343 167 P CA -0.350 62.534 63.100 -0.360 0.000 0.826 167 P CB 0.231 31.820 31.700 -0.185 0.000 0.956 168 W N 4.065 125.389 121.300 0.041 0.000 2.237 168 W HA 0.460 5.121 4.660 0.000 0.000 0.335 168 W C 0.117 176.657 176.519 0.035 0.000 1.230 168 W CA -0.791 56.583 57.345 0.049 0.000 1.253 168 W CB 0.808 30.313 29.460 0.074 0.000 1.129 168 W HN 0.203 nan 8.180 nan 0.000 0.590 169 L N 3.683 125.124 121.223 0.364 0.000 2.410 169 L HA 0.467 4.807 4.340 0.000 0.000 0.270 169 L C -0.996 175.976 176.870 0.170 0.000 0.983 169 L CA -1.078 53.883 54.840 0.202 0.000 0.822 169 L CB 1.347 43.501 42.059 0.157 0.000 1.285 169 L HN 0.365 nan 8.230 nan 0.000 0.409 170 L N 3.371 124.654 121.223 0.100 0.000 2.500 170 L HA 0.196 4.537 4.340 0.000 0.000 0.272 170 L C 1.207 178.116 176.870 0.065 0.000 1.149 170 L CA 1.002 55.868 54.840 0.043 0.000 0.897 170 L CB 0.982 43.051 42.059 0.017 0.000 1.178 170 L HN 0.898 nan 8.230 nan 0.000 0.473 171 S N 5.190 120.921 115.700 0.051 0.000 2.371 171 S HA 0.188 4.658 4.470 0.000 0.000 0.221 171 S C 0.061 174.806 174.600 0.241 0.000 1.036 171 S CA 0.739 59.023 58.200 0.141 0.000 0.965 171 S CB -0.055 63.245 63.200 0.167 0.000 0.845 171 S HN 0.684 nan 8.310 nan 0.000 0.475 172 F N -0.247 119.709 119.950 0.009 0.000 2.725 172 F HA 0.599 5.126 4.527 0.000 0.000 0.311 172 F C -1.395 174.404 175.800 -0.001 0.000 1.121 172 F CA -1.201 56.803 58.000 0.007 0.000 0.978 172 F CB 0.885 39.890 39.000 0.008 0.000 1.274 172 F HN -0.061 nan 8.300 nan 0.000 0.440 173 K N 3.879 124.303 120.400 0.040 0.000 2.507 173 K HA 0.576 4.896 4.320 0.000 0.000 0.252 173 K C -1.706 174.980 176.600 0.143 0.000 0.943 173 K CA -0.754 55.492 56.287 -0.069 0.000 0.808 173 K CB 1.930 34.399 32.500 -0.052 0.000 1.142 173 K HN 1.018 nan 8.250 nan 0.000 0.426 174 R N 3.086 123.684 120.500 0.163 0.000 2.494 174 R HA 0.512 4.852 4.340 0.000 0.000 0.305 174 R C -0.332 176.034 176.300 0.110 0.000 0.959 174 R CA 0.483 56.704 56.100 0.202 0.000 0.864 174 R CB 1.495 31.988 30.300 0.321 0.000 1.159 174 R HN 0.956 nan 8.270 nan 0.000 0.446 175 G N 1.439 110.287 108.800 0.081 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 0.043 174.969 174.900 0.043 0.000 1.339 175 G CA 0.016 45.151 45.100 0.058 0.000 0.884 175 G HN 0.768 nan 8.290 nan 0.000 0.559 176 S N -1.686 114.038 115.700 0.040 0.000 2.733 176 S HA 0.601 5.071 4.470 0.000 0.000 0.247 176 S C 1.961 176.584 174.600 0.039 0.000 1.043 176 S CA 1.092 59.310 58.200 0.031 0.000 1.066 176 S CB 0.890 64.105 63.200 0.026 0.000 1.045 176 S HN 2.119 nan 8.310 nan 0.000 0.586 177 A N 1.487 124.347 122.820 0.066 0.000 2.016 177 A HA 0.496 4.816 4.320 0.000 0.000 0.217 177 A C 0.714 178.355 177.584 0.094 0.000 1.162 177 A CA 0.538 52.642 52.037 0.113 0.000 0.662 177 A CB -0.228 18.883 19.000 0.186 0.000 0.812 177 A HN 0.543 nan 8.150 nan 0.000 0.450 178 L N -0.883 120.367 121.223 0.044 0.000 2.354 178 L HA 0.625 4.965 4.340 0.000 0.000 0.269 178 L C -0.459 176.369 176.870 -0.071 0.000 1.005 178 L CA -0.529 54.286 54.840 -0.043 0.000 0.819 178 L CB 2.151 44.167 42.059 -0.072 0.000 1.311 178 L HN 0.196 nan 8.230 nan 0.000 0.423 179 E N 0.626 120.765 120.200 -0.101 0.000 2.408 179 E HA 0.272 4.622 4.350 0.000 0.000 0.275 179 E C -1.605 174.932 176.600 -0.105 0.000 0.935 179 E CA -0.769 55.580 56.400 -0.086 0.000 0.775 179 E CB 2.949 32.614 29.700 -0.057 0.000 1.277 179 E HN 0.460 nan 8.360 nan 0.000 0.455 180 E N 2.287 122.438 120.200 -0.082 0.000 2.197 180 E HA 0.234 4.584 4.350 0.000 0.000 0.281 180 E C -1.264 175.315 176.600 -0.036 0.000 0.995 180 E CA -0.319 56.040 56.400 -0.068 0.000 0.808 180 E CB 1.171 30.843 29.700 -0.046 0.000 1.093 180 E HN 0.285 nan 8.360 nan 0.000 0.394 181 K N 4.348 124.733 120.400 -0.025 0.000 2.637 181 K HA 0.099 4.419 4.320 0.000 0.000 0.248 181 K C -1.050 175.550 176.600 -0.001 0.000 0.971 181 K CA -0.274 56.003 56.287 -0.017 0.000 0.858 181 K CB 0.754 33.235 32.500 -0.032 0.000 1.170 181 K HN 0.659 nan 8.250 nan 0.000 0.443 182 E N 3.224 123.426 120.200 0.004 0.000 2.228 182 E HA -0.355 3.995 4.350 0.000 0.000 0.213 182 E C -0.449 176.170 176.600 0.031 0.000 1.282 182 E CA 0.732 57.135 56.400 0.004 0.000 0.707 182 E CB -1.108 28.579 29.700 -0.021 0.000 1.150 182 E HN 0.904 nan 8.360 nan 0.000 0.362 183 N N -0.729 118.022 118.700 0.085 0.000 2.782 183 N HA -0.206 4.534 4.740 0.000 0.000 0.251 183 N C -0.711 174.958 175.510 0.265 0.000 1.101 183 N CA 1.777 54.947 53.050 0.200 0.000 0.764 183 N CB -0.172 38.403 38.487 0.146 0.000 1.122 183 N HN 0.349 nan 8.380 nan 0.000 0.561 184 K N 0.080 120.562 120.400 0.137 0.000 2.444 184 K HA 0.571 4.891 4.320 0.000 0.000 0.252 184 K C -0.260 176.342 176.600 0.004 0.000 0.993 184 K CA -0.684 55.674 56.287 0.119 0.000 0.847 184 K CB 1.695 34.234 32.500 0.065 0.000 1.340 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.617 123.152 120.570 -0.058 0.000 2.315 185 I HA 0.179 4.349 4.170 0.000 0.000 0.291 185 I C -0.759 175.258 176.117 -0.166 0.000 1.006 185 I CA -0.830 60.352 61.300 -0.197 0.000 1.265 185 I CB 0.924 38.686 38.000 -0.396 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.554 129.686 121.223 -0.152 0.000 2.282 186 L HA 0.459 4.799 4.340 0.000 0.000 0.288 186 L C -0.402 176.369 176.870 -0.165 0.000 1.033 186 L CA -0.277 54.481 54.840 -0.136 0.000 0.807 186 L CB 1.534 43.538 42.059 -0.092 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.291 126.091 119.914 -0.191 0.000 2.530 187 V HA 0.336 4.456 4.120 0.000 0.000 0.282 187 V C 0.753 176.789 176.094 -0.098 0.000 1.048 187 V CA -0.396 61.782 62.300 -0.202 0.000 0.997 187 V CB 1.015 32.670 31.823 -0.279 0.000 0.987 187 V HN 0.774 nan 8.190 nan 0.000 0.477 188 K N 2.773 123.152 120.400 -0.035 0.000 2.402 188 K HA 0.377 4.697 4.320 0.000 0.000 0.204 188 K C -0.001 176.616 176.600 0.028 0.000 1.056 188 K CA 0.100 56.382 56.287 -0.008 0.000 1.069 188 K CB 1.197 33.695 32.500 -0.003 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.917 121.164 120.200 0.079 0.000 2.287 189 E HA 0.175 4.525 4.350 0.000 0.000 0.274 189 E C -1.250 175.442 176.600 0.152 0.000 0.896 189 E CA -0.240 56.219 56.400 0.098 0.000 0.788 189 E CB 1.897 31.658 29.700 0.101 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.582 116.184 114.554 0.081 0.000 2.946 190 T HA 0.456 4.806 4.350 0.000 0.000 0.311 190 T C 0.330 175.071 174.700 0.070 0.000 1.063 190 T CA 0.489 62.635 62.100 0.075 0.000 1.139 190 T CB 0.798 69.674 68.868 0.014 0.000 0.994 190 T HN 0.711 nan 8.240 nan 0.000 0.547 191 G N 1.233 110.082 108.800 0.081 0.000 2.317 191 G HA2 0.381 4.342 3.960 0.000 0.000 0.293 191 G HA3 0.381 4.342 3.960 0.000 0.000 0.293 191 G C -2.245 172.561 174.900 -0.156 0.000 1.287 191 G CA -0.974 44.058 45.100 -0.112 0.000 0.850 191 G HN 0.485 nan 8.290 nan 0.000 0.515 192 Y N -0.134 120.110 120.300 -0.093 0.000 2.326 192 Y HA 0.732 5.282 4.550 0.000 0.000 0.337 192 Y C -0.145 175.672 175.900 -0.138 0.000 1.023 192 Y CA -0.267 57.847 58.100 0.024 0.000 1.143 192 Y CB 1.333 39.807 38.460 0.023 0.000 1.183 192 Y HN 0.366 nan 8.280 nan 0.000 0.485 193 F N 2.796 122.896 119.950 0.250 0.000 2.579 193 F HA 0.427 4.954 4.527 0.000 0.000 0.324 193 F C -0.847 175.124 175.800 0.284 0.000 1.058 193 F CA -1.491 56.637 58.000 0.214 0.000 0.944 193 F CB 1.324 40.392 39.000 0.112 0.000 1.245 193 F HN 0.260 nan 8.300 nan 0.000 0.477 194 F N 4.068 124.211 119.950 0.323 0.000 2.361 194 F HA 0.668 5.195 4.527 0.000 0.000 0.364 194 F C -0.891 175.075 175.800 0.276 0.000 1.117 194 F CA -1.012 57.137 58.000 0.249 0.000 1.071 194 F CB 0.196 39.307 39.000 0.185 0.000 1.188 194 F HN 0.237 nan 8.300 nan 0.000 0.464 195 I N 7.504 127.902 120.570 -0.287 0.000 2.460 195 I HA 0.387 4.557 4.170 0.000 0.000 0.298 195 I C -1.097 174.726 176.117 -0.490 0.000 0.989 195 I CA -1.075 60.063 61.300 -0.269 0.000 1.173 195 I CB 1.478 39.473 38.000 -0.008 0.000 1.338 195 I HN 0.597 nan 8.210 nan 0.000 0.456 196 Y N 2.606 122.676 120.300 -0.384 0.000 2.562 196 Y HA 0.916 5.466 4.550 0.000 0.000 0.345 196 Y C -0.526 175.299 175.900 -0.125 0.000 1.045 196 Y CA -1.198 56.662 58.100 -0.400 0.000 1.028 196 Y CB 1.811 40.086 38.460 -0.307 0.000 1.297 196 Y HN 0.625 nan 8.280 nan 0.000 0.463 197 G N 1.749 110.420 108.800 -0.216 0.000 2.759 197 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 -2.566 172.141 174.900 -0.322 0.000 1.434 197 G CA -0.953 44.041 45.100 -0.176 0.000 0.980 197 G HN 0.891 nan 8.290 nan 0.000 0.531 198 Q N 0.762 120.246 119.800 -0.527 0.000 2.359 198 Q HA 0.729 5.069 4.340 0.000 0.000 0.274 198 Q C -1.791 173.925 176.000 -0.472 0.000 1.074 198 Q CA -0.723 54.819 55.803 -0.436 0.000 0.810 198 Q CB 2.935 31.377 28.738 -0.494 0.000 1.342 198 Q HN 0.483 nan 8.270 nan 0.000 0.427 199 V N 3.357 123.104 119.914 -0.279 0.000 2.789 199 V HA 0.452 4.572 4.120 0.000 0.000 0.311 199 V C -1.198 174.691 176.094 -0.342 0.000 1.073 199 V CA -0.909 61.155 62.300 -0.394 0.000 0.921 199 V CB 1.860 33.313 31.823 -0.616 0.000 1.009 199 V HN 0.772 nan 8.190 nan 0.000 0.426 200 L N 4.956 125.967 121.223 -0.354 0.000 2.262 200 L HA 0.575 4.915 4.340 0.000 0.000 0.288 200 L C -1.068 175.609 176.870 -0.322 0.000 1.035 200 L CA -0.075 54.644 54.840 -0.201 0.000 0.820 200 L CB 0.342 42.356 42.059 -0.074 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.538 122.844 120.300 0.010 0.000 2.308 201 Y HA 0.428 4.978 4.550 0.000 0.000 0.329 201 Y C 1.366 177.265 175.900 -0.001 0.000 1.111 201 Y CA 0.011 58.109 58.100 -0.002 0.000 1.179 201 Y CB 1.483 39.940 38.460 -0.006 0.000 1.201 201 Y HN 0.673 nan 8.280 nan 0.000 0.483 202 T N -2.392 112.233 114.554 0.118 0.000 3.288 202 T HA 0.124 4.474 4.350 0.000 0.000 0.293 202 T C -0.368 174.375 174.700 0.072 0.000 1.008 202 T CA -0.553 61.590 62.100 0.073 0.000 0.929 202 T CB -0.149 68.739 68.868 0.032 0.000 1.152 202 T HN 0.517 nan 8.240 nan 0.000 0.517 203 D N 1.271 121.733 120.400 0.104 0.000 2.255 203 D HA 0.307 4.947 4.640 0.000 0.000 0.249 203 D C 0.733 177.061 176.300 0.045 0.000 1.078 203 D CA -0.373 53.670 54.000 0.072 0.000 0.896 203 D CB 1.995 42.848 40.800 0.088 0.000 1.194 203 D HN 0.034 nan 8.370 nan 0.000 0.429 204 K N 0.637 121.059 120.400 0.036 0.000 2.365 204 K HA 0.046 4.366 4.320 0.000 0.000 0.197 204 K C 0.344 176.966 176.600 0.038 0.000 1.042 204 K CA 0.239 56.546 56.287 0.033 0.000 0.987 204 K CB -0.036 32.482 32.500 0.031 0.000 0.779 204 K HN 0.351 nan 8.250 nan 0.000 0.484 205 T N 1.043 115.617 114.554 0.034 0.000 2.934 205 T HA -0.132 4.218 4.350 0.000 0.000 0.321 205 T C 0.925 175.658 174.700 0.055 0.000 1.080 205 T CA 0.623 62.759 62.100 0.060 0.000 1.132 205 T CB 0.156 69.037 68.868 0.022 0.000 1.039 205 T HN 0.402 nan 8.240 nan 0.000 0.543 206 Y N 1.387 121.664 120.300 -0.038 0.000 2.241 206 Y HA 0.164 4.714 4.550 0.000 0.000 0.286 206 Y C 0.642 176.509 175.900 -0.056 0.000 1.166 206 Y CA 0.535 58.611 58.100 -0.040 0.000 1.203 206 Y CB 0.068 38.507 38.460 -0.036 0.000 0.977 206 Y HN 0.604 nan 8.280 nan 0.000 0.529 207 A N 1.423 123.702 122.820 -0.901 0.000 2.437 207 A HA 0.653 4.973 4.320 0.000 0.000 0.293 207 A C -0.932 176.314 177.584 -0.563 0.000 1.038 207 A CA -0.923 50.626 52.037 -0.812 0.000 0.708 207 A CB 1.076 19.371 19.000 -1.176 0.000 1.251 207 A HN 0.204 nan 8.150 nan 0.000 0.409 208 M N 0.930 120.228 119.600 -0.504 0.000 2.777 208 M HA 0.898 5.378 4.480 0.000 0.000 0.307 208 M C 0.500 176.318 176.300 -0.804 0.000 1.228 208 M CA -0.089 54.809 55.300 -0.670 0.000 0.871 208 M CB 1.671 33.766 32.600 -0.841 0.000 1.721 208 M HN 1.631 nan 8.290 nan 0.000 0.487 209 G N 0.135 108.349 108.800 -0.978 0.000 2.337 209 G HA2 0.445 4.405 3.960 0.000 0.000 0.298 209 G HA3 0.445 4.405 3.960 0.000 0.000 0.298 209 G C -1.999 172.838 174.900 -0.105 0.000 1.335 209 G CA -0.768 44.005 45.100 -0.545 0.000 0.875 209 G HN 1.100 nan 8.290 nan 0.000 0.579 210 H N -2.109 116.964 119.070 0.005 0.000 2.960 210 H HA 0.835 5.391 4.556 0.000 0.000 0.338 210 H C -0.967 174.342 175.328 -0.033 0.000 1.261 210 H CA -1.297 54.755 56.048 0.007 0.000 1.136 210 H CB 1.524 31.309 29.762 0.039 0.000 1.875 210 H HN 0.561 nan 8.280 nan 0.000 0.550 211 L N 1.420 122.682 121.223 0.065 0.000 2.362 211 L HA 0.477 4.817 4.340 0.000 0.000 0.275 211 L C -0.722 176.154 176.870 0.011 0.000 0.998 211 L CA -0.844 54.002 54.840 0.011 0.000 0.820 211 L CB 2.087 44.134 42.059 -0.019 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.266 123.866 120.570 0.051 0.000 2.307 212 I HA 0.249 4.419 4.170 0.000 0.000 0.287 212 I C -0.138 175.989 176.117 0.017 0.000 1.054 212 I CA -0.141 61.188 61.300 0.049 0.000 1.218 212 I CB 0.990 39.127 38.000 0.227 0.000 1.398 212 I HN 0.652 nan 8.210 nan 0.000 0.475 213 Q N 5.946 125.740 119.800 -0.010 0.000 2.248 213 Q HA 0.590 4.930 4.340 0.000 0.000 0.263 213 Q C -0.417 175.576 176.000 -0.011 0.000 1.007 213 Q CA -0.965 54.819 55.803 -0.031 0.000 0.877 213 Q CB 2.735 31.445 28.738 -0.047 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.154 121.629 120.500 -0.041 0.000 2.480 214 R HA 0.308 4.648 4.340 0.000 0.000 0.306 214 R C -1.177 175.097 176.300 -0.044 0.000 0.958 214 R CA -0.560 55.513 56.100 -0.045 0.000 0.861 214 R CB 0.906 31.168 30.300 -0.064 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.452 124.825 120.400 -0.045 0.000 2.300 215 K HA 0.196 4.516 4.320 0.000 0.000 0.264 215 K C -0.604 175.963 176.600 -0.056 0.000 1.083 215 K CA -0.470 55.790 56.287 -0.044 0.000 0.958 215 K CB 1.368 33.843 32.500 -0.041 0.000 1.318 215 K HN 0.393 nan 8.250 nan 0.000 0.448 216 K N 1.165 121.537 120.400 -0.046 0.000 2.489 216 K HA -0.060 4.260 4.320 0.000 0.000 0.278 216 K C 1.030 177.594 176.600 -0.060 0.000 1.000 216 K CA -0.190 56.069 56.287 -0.047 0.000 1.012 216 K CB 0.990 33.485 32.500 -0.009 0.000 0.903 216 K HN 0.248 nan 8.250 nan 0.000 0.485 217 V N 3.676 123.527 119.914 -0.106 0.000 2.878 217 V HA -0.064 4.056 4.120 0.000 0.000 0.250 217 V C 0.097 176.187 176.094 -0.008 0.000 1.075 217 V CA 0.947 63.181 62.300 -0.111 0.000 1.096 217 V CB -0.187 31.504 31.823 -0.220 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.497 118.517 119.070 -0.093 0.000 2.504 218 H HA 0.621 5.177 4.556 0.000 0.000 0.322 218 H C -1.001 174.191 175.328 -0.227 0.000 1.055 218 H CA -0.766 55.172 56.048 -0.183 0.000 1.231 218 H CB 1.691 31.407 29.762 -0.077 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.927 124.660 119.914 -0.302 0.000 2.638 219 V HA 0.305 4.425 4.120 0.000 0.000 0.306 219 V C -0.841 174.956 176.094 -0.494 0.000 1.052 219 V CA -0.816 61.339 62.300 -0.241 0.000 0.885 219 V CB 1.433 33.186 31.823 -0.116 0.000 0.999 219 V HN 0.548 nan 8.190 nan 0.000 0.424 220 F N 1.912 121.867 119.950 0.009 0.000 2.508 220 F HA 0.781 5.308 4.527 0.000 0.000 0.325 220 F C 1.188 176.987 175.800 -0.001 0.000 1.090 220 F CA 0.436 58.435 58.000 -0.003 0.000 0.945 220 F CB 1.851 40.847 39.000 -0.006 0.000 1.156 220 F HN 0.839 nan 8.300 nan 0.000 0.463 221 G N 2.319 111.219 108.800 0.167 0.000 2.672 221 G HA2 -0.395 3.565 3.960 0.000 0.000 0.324 221 G HA3 -0.395 3.565 3.960 0.000 0.000 0.324 221 G C 0.562 175.500 174.900 0.063 0.000 1.286 221 G CA 0.801 45.960 45.100 0.097 0.000 1.004 221 G HN 0.889 nan 8.290 nan 0.000 0.548 222 D N 1.629 122.063 120.400 0.057 0.000 2.352 222 D HA 0.166 4.806 4.640 0.000 0.000 0.236 222 D C 0.719 177.045 176.300 0.043 0.000 1.148 222 D CA 0.475 54.499 54.000 0.040 0.000 0.844 222 D CB -0.299 40.520 40.800 0.031 0.000 0.933 222 D HN 0.675 nan 8.370 nan 0.000 0.507 223 E N 0.189 120.426 120.200 0.062 0.000 2.418 223 E HA 0.180 4.530 4.350 0.000 0.000 0.261 223 E C -0.096 176.526 176.600 0.036 0.000 1.070 223 E CA -0.211 56.226 56.400 0.062 0.000 0.931 223 E CB 1.081 30.843 29.700 0.102 0.000 0.954 223 E HN 0.264 nan 8.360 nan 0.000 0.439 224 L N 1.985 123.226 121.223 0.028 0.000 2.289 224 L HA 0.068 4.408 4.340 0.000 0.000 0.285 224 L C 1.449 178.324 176.870 0.009 0.000 1.049 224 L CA -0.189 54.660 54.840 0.015 0.000 0.804 224 L CB 1.429 43.495 42.059 0.012 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.712 118.411 115.700 -0.001 0.000 2.453 225 S HA -0.013 4.457 4.470 0.000 0.000 0.231 225 S C 0.305 174.896 174.600 -0.016 0.000 1.005 225 S CA 0.155 58.349 58.200 -0.010 0.000 0.949 225 S CB -0.056 63.132 63.200 -0.019 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.200 123.414 121.223 -0.014 0.000 2.305 226 L HA 0.636 4.976 4.340 0.000 0.000 0.284 226 L C -1.158 175.697 176.870 -0.025 0.000 1.013 226 L CA -0.560 54.267 54.840 -0.023 0.000 0.819 226 L CB 1.798 43.843 42.059 -0.024 0.000 1.227 226 L HN 0.018 nan 8.230 nan 0.000 0.417 227 V N 3.429 123.321 119.914 -0.037 0.000 2.555 227 V HA 0.480 4.600 4.120 0.000 0.000 0.302 227 V C -0.018 176.031 176.094 -0.075 0.000 1.038 227 V CA -0.605 61.665 62.300 -0.050 0.000 0.887 227 V CB 2.103 33.894 31.823 -0.053 0.000 0.991 227 V HN 0.762 nan 8.190 nan 0.000 0.434 228 T N 6.236 120.741 114.554 -0.080 0.000 2.727 228 T HA 0.384 4.734 4.350 0.000 0.000 0.298 228 T C 1.213 175.797 174.700 -0.192 0.000 0.942 228 T CA -0.181 61.858 62.100 -0.101 0.000 0.997 228 T CB 0.736 69.566 68.868 -0.064 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.366 123.407 121.223 -0.304 0.000 2.049 229 L HA 0.248 4.588 4.340 0.000 0.000 0.203 229 L C -0.115 176.147 176.870 -1.013 0.000 1.074 229 L CA 1.184 55.583 54.840 -0.735 0.000 0.749 229 L CB 0.011 41.525 42.059 -0.909 0.000 0.907 229 L HN 0.531 nan 8.230 nan 0.000 0.439 230 F N -1.090 118.853 119.950 -0.013 0.000 2.619 230 F HA 0.500 5.027 4.527 0.000 0.000 0.308 230 F C -0.262 175.506 175.800 -0.054 0.000 1.097 230 F CA -1.033 56.952 58.000 -0.026 0.000 0.953 230 F CB 1.466 40.449 39.000 -0.028 0.000 1.287 230 F HN -0.147 nan 8.300 nan 0.000 0.446 231 R N 0.920 121.480 120.500 0.100 0.000 2.574 231 R HA 0.803 5.143 4.340 0.000 0.000 0.288 231 R C -1.993 174.242 176.300 -0.107 0.000 1.004 231 R CA -0.502 55.573 56.100 -0.040 0.000 0.895 231 R CB 1.404 31.673 30.300 -0.052 0.000 1.191 231 R HN 0.804 nan 8.270 nan 0.000 0.444 232 c N 4.748 123.169 118.600 -0.298 0.000 2.358 232 c HA 0.792 5.362 4.570 0.000 0.000 0.342 232 c C -0.107 173.805 174.090 -0.297 0.000 1.234 232 c CA -0.499 55.647 56.329 -0.306 0.000 1.969 232 c CB 0.348 42.554 42.510 -0.507 0.000 2.346 232 c HN 0.912 nan 8.230 nan 0.000 0.525 233 I N 4.973 125.426 120.570 -0.195 0.000 2.710 233 I HA 0.395 4.565 4.170 0.000 0.000 0.290 233 I C -1.777 174.235 176.117 -0.174 0.000 1.318 233 I CA -0.144 61.024 61.300 -0.220 0.000 1.045 233 I CB 1.749 39.633 38.000 -0.194 0.000 1.307 233 I HN 0.570 nan 8.210 nan 0.000 0.424 234 Q N 5.632 125.296 119.800 -0.227 0.000 2.323 234 Q HA 0.442 4.782 4.340 0.000 0.000 0.271 234 Q C -1.266 174.617 176.000 -0.195 0.000 1.048 234 Q CA -0.853 54.854 55.803 -0.159 0.000 0.792 234 Q CB 2.662 31.344 28.738 -0.093 0.000 1.280 234 Q HN 0.610 nan 8.270 nan 0.000 0.441 235 N N 2.313 120.934 118.700 -0.132 0.000 2.513 235 N HA 0.283 5.023 4.740 0.000 0.000 0.268 235 N C -0.292 175.170 175.510 -0.080 0.000 1.180 235 N CA 0.218 53.194 53.050 -0.122 0.000 0.948 235 N CB 0.711 39.167 38.487 -0.052 0.000 1.083 235 N HN 0.392 nan 8.380 nan 0.000 0.455 236 M N 2.326 121.881 119.600 -0.075 0.000 2.578 236 M HA 0.506 4.986 4.480 0.000 0.000 0.321 236 M C -1.983 174.322 176.300 0.007 0.000 1.182 236 M CA -1.967 53.317 55.300 -0.028 0.000 0.965 236 M CB 1.075 33.654 32.600 -0.034 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.372 nan 4.420 nan 0.000 0.284 237 P C -0.448 176.868 177.300 0.027 0.000 1.292 237 P CA -0.243 62.872 63.100 0.024 0.000 0.800 237 P CB 1.334 33.047 31.700 0.022 0.000 1.188 238 E N -1.216 118.999 120.200 0.026 0.000 2.472 238 E HA 0.081 4.431 4.350 0.000 0.000 0.196 238 E C -0.190 176.423 176.600 0.022 0.000 1.033 238 E CA 0.385 56.800 56.400 0.025 0.000 0.886 238 E CB 0.261 29.974 29.700 0.023 0.000 0.944 238 E HN 0.512 nan 8.360 nan 0.000 0.492 239 T N -1.103 113.463 114.554 0.021 0.000 2.881 239 T HA 0.452 4.802 4.350 0.000 0.000 0.291 239 T C 0.060 174.773 174.700 0.021 0.000 0.990 239 T CA -0.831 61.281 62.100 0.019 0.000 0.976 239 T CB 1.162 70.040 68.868 0.016 0.000 0.970 239 T HN 0.100 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 -0.095 4.245 4.340 0.000 0.000 0.523 240 L C -2.432 174.455 176.870 0.029 0.000 1.312 240 L CA -0.596 54.258 54.840 0.023 0.000 0.864 240 L CB -1.490 40.581 42.059 0.021 0.000 1.592 240 L HN 0.517 nan 8.230 nan 0.000 0.859 241 P HA 0.224 nan 4.420 nan 0.000 0.271 241 P C -0.436 176.894 177.300 0.050 0.000 1.226 241 P CA 0.168 63.293 63.100 0.042 0.000 0.765 241 P CB 0.580 32.307 31.700 0.045 0.000 0.835 242 N N 2.261 120.993 118.700 0.055 0.000 2.751 242 N HA 0.216 4.956 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 -0.472 52.613 53.050 0.060 0.000 0.747 242 N CB 0.261 38.775 38.487 0.044 0.000 1.326 242 N HN 0.192 nan 8.380 nan 0.000 0.532 243 N N 0.469 119.233 118.700 0.107 0.000 2.354 243 N HA 0.372 5.112 4.740 0.000 0.000 0.287 243 N C -0.668 174.950 175.510 0.181 0.000 1.016 243 N CA -0.371 52.752 53.050 0.122 0.000 0.871 243 N CB 1.734 40.283 38.487 0.103 0.000 1.299 243 N HN 0.418 nan 8.380 nan 0.000 0.482 244 S N 0.256 116.043 115.700 0.145 0.000 2.687 244 S HA 0.608 5.078 4.470 0.000 0.000 0.283 244 S C -0.214 174.512 174.600 0.211 0.000 1.170 244 S CA -0.571 57.720 58.200 0.152 0.000 1.008 244 S CB 1.474 64.742 63.200 0.114 0.000 1.026 244 S HN 0.554 nan 8.310 nan 0.000 0.541 245 c N 2.315 121.070 118.600 0.258 0.000 2.505 245 c HA 0.665 5.235 4.570 0.000 0.000 0.342 245 c C -1.493 172.794 174.090 0.329 0.000 1.121 245 c CA -0.569 55.933 56.329 0.289 0.000 1.306 245 c CB -0.025 42.706 42.510 0.368 0.000 1.897 245 c HN 0.913 nan 8.230 nan 0.000 0.446 246 Y N 3.735 124.112 120.300 0.129 0.000 2.429 246 Y HA 0.773 5.323 4.550 0.000 0.000 0.342 246 Y C -0.189 175.769 175.900 0.096 0.000 1.004 246 Y CA -0.078 58.095 58.100 0.122 0.000 1.075 246 Y CB 1.773 40.303 38.460 0.117 0.000 1.214 246 Y HN 0.629 nan 8.280 nan 0.000 0.455 247 S N 3.565 119.092 115.700 -0.288 0.000 2.535 247 S HA 0.907 5.377 4.470 0.000 0.000 0.272 247 S C -1.839 172.454 174.600 -0.512 0.000 1.149 247 S CA 0.015 58.101 58.200 -0.191 0.000 0.888 247 S CB 0.843 63.998 63.200 -0.074 0.000 1.110 247 S HN 1.285 nan 8.310 nan 0.000 0.463 248 A N 2.153 124.703 122.820 -0.450 0.000 2.604 248 A HA 0.974 5.294 4.320 0.000 0.000 0.295 248 A C -0.132 176.930 177.584 -0.869 0.000 1.067 248 A CA -0.116 51.494 52.037 -0.712 0.000 0.683 248 A CB 1.167 19.891 19.000 -0.460 0.000 1.281 248 A HN 1.565 nan 8.150 nan 0.000 0.407 249 G N -0.379 107.642 108.800 -1.299 0.000 2.606 249 G HA2 0.597 4.557 3.960 0.000 0.000 0.300 249 G HA3 0.597 4.557 3.960 0.000 0.000 0.300 249 G C -1.508 173.350 174.900 -0.070 0.000 1.360 249 G CA -0.583 44.105 45.100 -0.686 0.000 0.783 249 G HN 0.778 nan 8.290 nan 0.000 0.484 250 I N 0.565 121.347 120.570 0.353 0.000 2.460 250 I HA 0.686 4.856 4.170 0.000 0.000 0.298 250 I C 0.314 176.713 176.117 0.469 0.000 0.989 250 I CA -0.739 60.813 61.300 0.420 0.000 1.173 250 I CB 1.938 40.147 38.000 0.348 0.000 1.338 250 I HN 0.738 nan 8.210 nan 0.000 0.456 251 A N 4.538 127.616 122.820 0.430 0.000 2.572 251 A HA 0.670 4.990 4.320 0.000 0.000 0.295 251 A C -1.192 176.603 177.584 0.352 0.000 1.072 251 A CA -0.754 51.481 52.037 0.329 0.000 0.691 251 A CB 1.829 20.956 19.000 0.211 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.556 122.099 120.400 0.239 0.000 2.248 252 K HA 0.675 4.996 4.320 0.000 0.000 0.281 252 K C -1.384 175.238 176.600 0.036 0.000 1.054 252 K CA 0.083 56.396 56.287 0.044 0.000 0.903 252 K CB 0.165 32.612 32.500 -0.087 0.000 1.077 252 K HN 0.560 nan 8.250 nan 0.000 0.474 253 L N 2.868 124.138 121.223 0.077 0.000 2.342 253 L HA 0.510 4.850 4.340 0.000 0.000 0.271 253 L C -0.304 176.560 176.870 -0.010 0.000 1.008 253 L CA -1.197 53.634 54.840 -0.014 0.000 0.818 253 L CB 2.000 43.938 42.059 -0.201 0.000 1.296 253 L HN 0.652 nan 8.230 nan 0.000 0.427 254 E N 1.216 121.374 120.200 -0.070 0.000 2.214 254 E HA 0.132 4.482 4.350 0.000 0.000 0.274 254 E C -0.636 175.894 176.600 -0.117 0.000 0.977 254 E CA -0.563 55.787 56.400 -0.084 0.000 0.827 254 E CB 1.395 31.019 29.700 -0.128 0.000 1.130 254 E HN 0.443 nan 8.360 nan 0.000 0.394 255 E N 2.291 122.439 120.200 -0.087 0.000 2.606 255 E HA 0.079 4.429 4.350 0.000 0.000 0.248 255 E C 0.242 176.756 176.600 -0.143 0.000 1.005 255 E CA 1.136 57.487 56.400 -0.083 0.000 0.946 255 E CB -0.318 29.357 29.700 -0.041 0.000 0.928 255 E HN 0.785 nan 8.360 nan 0.000 0.494 256 G N 4.294 113.015 108.800 -0.133 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 -0.127 174.688 174.900 -0.141 0.000 0.998 256 G CA -0.092 44.925 45.100 -0.137 0.000 0.651 256 G HN 0.607 nan 8.290 nan 0.000 0.489 257 D N 1.390 121.695 120.400 -0.158 0.000 2.357 257 D HA 0.521 5.161 4.640 0.000 0.000 0.242 257 D C 0.482 176.701 176.300 -0.135 0.000 1.153 257 D CA 0.482 54.397 54.000 -0.142 0.000 0.918 257 D CB 0.810 41.521 40.800 -0.149 0.000 1.181 257 D HN 0.543 nan 8.370 nan 0.000 0.435 258 E N 0.177 120.313 120.200 -0.106 0.000 2.293 258 E HA 0.471 4.821 4.350 0.000 0.000 0.270 258 E C -0.671 175.893 176.600 -0.060 0.000 0.879 258 E CA -0.685 55.662 56.400 -0.089 0.000 0.756 258 E CB 2.082 31.748 29.700 -0.057 0.000 1.208 258 E HN 0.180 nan 8.360 nan 0.000 0.428 259 L N 2.725 123.920 121.223 -0.046 0.000 2.325 259 L HA 0.444 4.784 4.340 0.000 0.000 0.278 259 L C -0.318 176.671 176.870 0.198 0.000 1.023 259 L CA -0.641 54.230 54.840 0.052 0.000 0.811 259 L CB 1.377 43.439 42.059 0.004 0.000 1.249 259 L HN 0.554 nan 8.230 nan 0.000 0.431 260 Q N 3.147 123.071 119.800 0.205 0.000 2.379 260 Q HA 0.624 4.964 4.340 0.000 0.000 0.278 260 Q C -1.568 174.397 176.000 -0.059 0.000 1.068 260 Q CA -0.870 55.045 55.803 0.187 0.000 0.816 260 Q CB 2.992 31.847 28.738 0.195 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.951 123.014 121.223 -0.267 0.000 2.280 261 L HA 0.872 5.212 4.340 0.000 0.000 0.287 261 L C -1.337 175.387 176.870 -0.243 0.000 1.023 261 L CA -0.508 54.067 54.840 -0.441 0.000 0.819 261 L CB 1.206 42.746 42.059 -0.866 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.360 128.998 122.820 -0.302 0.000 2.355 262 A HA 0.700 5.020 4.320 0.000 0.000 0.317 262 A C -0.768 176.668 177.584 -0.247 0.000 1.094 262 A CA -0.579 51.110 52.037 -0.581 0.000 0.764 262 A CB 1.054 19.594 19.000 -0.767 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 4.089 124.519 120.570 -0.235 0.000 2.306 263 I HA 0.274 4.444 4.170 0.000 0.000 0.288 263 I C -1.913 174.235 176.117 0.051 0.000 1.036 263 I CA -1.944 59.356 61.300 0.001 0.000 1.221 263 I CB 1.895 39.925 38.000 0.049 0.000 1.385 263 I HN 0.441 nan 8.210 nan 0.000 0.472 264 P HA 0.132 nan 4.420 nan 0.000 0.231 264 P C -0.613 176.600 177.300 -0.146 0.000 1.756 264 P CA 0.095 63.161 63.100 -0.055 0.000 0.990 264 P CB -0.080 31.613 31.700 -0.013 0.000 1.973 265 R N 0.789 121.227 120.500 -0.103 0.000 2.561 265 R HA 0.283 4.623 4.340 0.000 0.000 0.266 265 R C -0.435 175.837 176.300 -0.047 0.000 1.091 265 R CA -0.754 55.301 56.100 -0.076 0.000 0.927 265 R CB 1.785 32.061 30.300 -0.041 0.000 1.240 265 R HN 0.243 nan 8.270 nan 0.000 0.449 266 E N 2.140 122.313 120.200 -0.043 0.000 2.344 266 E HA 0.003 4.353 4.350 0.000 0.000 0.270 266 E C -0.046 176.556 176.600 0.003 0.000 1.021 266 E CA -0.074 56.317 56.400 -0.015 0.000 0.887 266 E CB 0.438 30.128 29.700 -0.018 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.563 120.272 118.700 0.015 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.140 174.379 175.510 0.015 0.000 1.016 267 N CA 0.548 53.606 53.050 0.014 0.000 0.747 267 N CB -0.575 37.919 38.487 0.011 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.328 124.160 122.820 0.020 0.000 2.498 268 A HA 0.128 4.448 4.320 0.000 0.000 0.239 268 A C 0.678 178.280 177.584 0.030 0.000 1.068 268 A CA 0.246 52.307 52.037 0.040 0.000 0.766 268 A CB 0.389 19.430 19.000 0.069 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.643 121.474 119.800 0.052 0.000 2.456 269 Q HA 0.418 4.758 4.340 0.000 0.000 0.234 269 Q C -0.175 175.838 176.000 0.022 0.000 1.061 269 Q CA 0.176 55.997 55.803 0.030 0.000 0.896 269 Q CB 0.393 29.153 28.738 0.037 0.000 1.233 269 Q HN 0.722 nan 8.270 nan 0.000 0.506 270 I N -2.392 118.150 120.570 -0.047 0.000 3.170 270 I HA 0.691 4.861 4.170 0.000 0.000 0.312 270 I C -0.093 175.958 176.117 -0.110 0.000 1.085 270 I CA -1.152 60.068 61.300 -0.134 0.000 0.999 270 I CB 2.115 39.958 38.000 -0.262 0.000 1.233 270 I HN 0.118 nan 8.210 nan 0.000 0.467 271 S N 1.311 116.932 115.700 -0.131 0.000 2.525 271 S HA 0.575 5.045 4.470 0.000 0.000 0.290 271 S C -0.005 174.543 174.600 -0.088 0.000 1.152 271 S CA -0.786 57.367 58.200 -0.078 0.000 1.072 271 S CB 0.896 64.067 63.200 -0.048 0.000 1.027 271 S HN 0.618 nan 8.310 nan 0.000 0.500 272 L N 3.271 124.459 121.223 -0.057 0.000 2.928 272 L HA 0.362 4.702 4.340 0.000 0.000 0.246 272 L C -0.358 176.515 176.870 0.005 0.000 1.239 272 L CA -0.265 54.543 54.840 -0.053 0.000 1.035 272 L CB 0.022 42.039 42.059 -0.069 0.000 1.360 272 L HN 0.523 nan 8.230 nan 0.000 0.529 273 D N 0.713 121.130 120.400 0.029 0.000 2.308 273 D HA 0.112 4.752 4.640 0.000 0.000 0.251 273 D C 1.240 177.615 176.300 0.125 0.000 1.127 273 D CA 0.100 54.139 54.000 0.066 0.000 0.876 273 D CB 2.297 43.133 40.800 0.061 0.000 1.176 273 D HN 0.178 nan 8.370 nan 0.000 0.446 274 G N 1.760 110.646 108.800 0.143 0.000 2.586 274 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 274 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 274 G C 0.814 175.868 174.900 0.256 0.000 1.128 274 G CA 0.296 45.523 45.100 0.212 0.000 0.774 274 G HN 0.498 nan 8.290 nan 0.000 0.543 275 D N -0.797 119.730 120.400 0.211 0.000 2.369 275 D HA 0.097 4.737 4.640 0.000 0.000 0.211 275 D C 1.408 177.913 176.300 0.342 0.000 1.077 275 D CA -0.104 54.024 54.000 0.213 0.000 0.842 275 D CB 0.419 41.292 40.800 0.121 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.622 119.497 119.914 0.342 0.000 3.408 276 V HA 0.186 4.306 4.120 0.000 0.000 0.263 276 V C -0.262 175.906 176.094 0.123 0.000 1.503 276 V CA 0.751 63.205 62.300 0.257 0.000 1.046 276 V CB 0.996 32.894 31.823 0.126 0.000 0.851 276 V HN 0.127 nan 8.190 nan 0.000 0.435 277 T N 2.968 117.627 114.554 0.175 0.000 2.963 277 T HA 0.609 4.959 4.350 0.000 0.000 0.328 277 T C -0.974 173.923 174.700 0.327 0.000 1.048 277 T CA -0.184 61.938 62.100 0.035 0.000 1.033 277 T CB 0.492 69.344 68.868 -0.026 0.000 1.010 277 T HN 0.324 nan 8.240 nan 0.000 0.469 278 F N 1.140 121.261 119.950 0.284 0.000 2.664 278 F HA 0.936 5.463 4.527 0.000 0.000 0.317 278 F C -1.719 174.085 175.800 0.007 0.000 1.108 278 F CA -2.017 56.116 58.000 0.221 0.000 0.957 278 F CB 1.399 40.517 39.000 0.197 0.000 1.365 278 F HN 0.332 nan 8.300 nan 0.000 0.475 279 F N 0.590 120.327 119.950 -0.354 0.000 2.604 279 F HA 0.815 5.342 4.527 0.000 0.000 0.316 279 F C -0.792 174.588 175.800 -0.699 0.000 1.136 279 F CA -1.059 56.530 58.000 -0.685 0.000 0.989 279 F CB 1.803 40.076 39.000 -1.211 0.000 1.258 279 F HN 1.005 nan 8.300 nan 0.000 0.451 280 G N 2.402 110.457 108.800 -1.242 0.000 2.660 280 G HA2 0.839 4.799 3.960 0.000 0.000 0.290 280 G HA3 0.839 4.799 3.960 0.000 0.000 0.290 280 G C -2.397 171.803 174.900 -1.167 0.000 1.432 280 G CA -0.364 43.991 45.100 -1.243 0.000 0.807 280 G HN 1.180 nan 8.290 nan 0.000 0.485 281 A N -0.515 121.985 122.820 -0.533 0.000 2.475 281 A HA 0.836 5.156 4.320 0.000 0.000 0.301 281 A C -1.682 176.008 177.584 0.175 0.000 1.059 281 A CA -0.622 51.328 52.037 -0.146 0.000 0.710 281 A CB 2.081 20.941 19.000 -0.233 0.000 1.288 281 A HN 1.764 nan 8.150 nan 0.000 0.408 282 L N 0.958 122.412 121.223 0.385 0.000 2.385 282 L HA 0.640 4.980 4.340 0.000 0.000 0.273 282 L C -0.290 176.767 176.870 0.312 0.000 0.990 282 L CA -0.367 54.690 54.840 0.362 0.000 0.821 282 L CB 1.754 44.057 42.059 0.408 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.215 125.684 120.400 0.115 0.000 2.276 283 K HA 0.491 4.811 4.320 0.000 0.000 0.285 283 K C -0.971 175.525 176.600 -0.173 0.000 1.062 283 K CA -0.470 55.622 56.287 -0.324 0.000 0.918 283 K CB 0.543 32.766 32.500 -0.462 0.000 1.055 283 K HN 0.748 nan 8.250 nan 0.000 0.477 284 L N 5.123 126.248 121.223 -0.163 0.000 2.436 284 L HA 0.215 4.555 4.340 0.000 0.000 0.265 284 L C 0.637 177.466 176.870 -0.068 0.000 1.168 284 L CA -0.642 54.166 54.840 -0.053 0.000 0.815 284 L CB 0.426 42.495 42.059 0.017 0.000 1.109 284 L HN 0.592 nan 8.230 nan 0.000 0.462 285 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