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 1uec_1_A DATA FIRST_RESID 157 DATA SEQUENCE ILQTYRAIAD YEKXXXSEMA LSTGDVVEVV EKSESGWWFC QMKAKRGWIP DATA SEQUENCE ASFLEPLDSP DETEDPEPNY AGEPYVAIKA YTAVEGDEVS LLEGEAVEVI DATA SEQUENCE HKLLDGWWVI RKDDVTGYFP SMYLQKSGQD VSQAQRQIKR GAPPRRSSIR DATA SEQUENCE NAHSIHQRSR KRLSQDAYRR NSVRFLQQRR 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 157 I HA 0.000 nan 4.170 nan 0.000 0.288 157 I C 0.000 176.125 176.117 0.013 0.000 1.063 157 I CA 0.000 61.306 61.300 0.009 0.000 1.566 157 I CB 0.000 38.007 38.000 0.011 0.000 1.214 158 L N 2.566 123.800 121.223 0.018 0.000 2.290 158 L HA 0.622 4.963 4.340 0.001 0.000 0.284 158 L C 0.494 177.395 176.870 0.051 0.000 1.078 158 L CA -0.154 54.702 54.840 0.026 0.000 0.815 158 L CB 0.862 42.935 42.059 0.023 0.000 1.162 158 L HN 0.678 nan 8.230 nan 0.000 0.435 159 Q N 1.340 121.189 119.800 0.081 0.000 2.352 159 Q HA 0.298 4.638 4.340 0.001 0.000 0.260 159 Q C -0.452 175.684 176.000 0.226 0.000 0.976 159 Q CA -0.040 55.856 55.803 0.155 0.000 0.881 159 Q CB 0.776 29.669 28.738 0.259 0.000 1.235 159 Q HN 0.557 nan 8.270 nan 0.000 0.419 160 T N 2.673 117.335 114.554 0.179 0.000 2.767 160 T HA 0.433 4.783 4.350 0.001 0.000 0.284 160 T C -1.098 173.722 174.700 0.199 0.000 0.973 160 T CA -0.298 61.907 62.100 0.176 0.000 0.996 160 T CB 0.249 69.158 68.868 0.069 0.000 0.927 160 T HN 0.284 nan 8.240 nan 0.000 0.456 161 Y N 1.246 121.577 120.300 0.051 0.000 2.630 161 Y HA 0.678 5.228 4.550 0.001 0.000 0.337 161 Y C 0.411 176.329 175.900 0.030 0.000 1.051 161 Y CA -1.505 56.629 58.100 0.058 0.000 1.121 161 Y CB 1.641 40.166 38.460 0.108 0.000 1.299 161 Y HN 0.440 nan 8.280 nan 0.000 0.498 162 R N 1.069 121.664 120.500 0.158 0.000 2.621 162 R HA 0.824 5.165 4.340 0.001 0.000 0.292 162 R C -1.442 174.899 176.300 0.068 0.000 0.969 162 R CA -0.877 55.271 56.100 0.081 0.000 0.887 162 R CB 1.404 31.722 30.300 0.029 0.000 1.180 162 R HN 0.813 nan 8.270 nan 0.000 0.450 163 A N 5.395 128.242 122.820 0.046 0.000 2.409 163 A HA 0.199 4.520 4.320 0.001 0.000 0.267 163 A C 1.058 178.651 177.584 0.014 0.000 1.127 163 A CA -0.564 51.487 52.037 0.024 0.000 0.795 163 A CB 0.099 19.116 19.000 0.028 0.000 1.061 163 A HN 0.785 nan 8.150 nan 0.000 0.502 164 I N -0.512 120.058 120.570 -0.000 0.000 3.875 164 I HA 0.555 4.726 4.170 0.001 0.000 0.329 164 I C 0.299 176.416 176.117 -0.001 0.000 1.295 164 I CA 0.719 62.017 61.300 -0.003 0.000 1.129 164 I CB -1.209 36.783 38.000 -0.013 0.000 1.008 164 I HN 0.642 nan 8.210 nan 0.000 0.413 165 A N 0.250 123.076 122.820 0.009 0.000 2.540 165 A HA 0.541 4.862 4.320 0.001 0.000 0.291 165 A C -1.575 176.036 177.584 0.046 0.000 1.083 165 A CA -0.671 51.378 52.037 0.020 0.000 0.650 165 A CB 0.676 19.685 19.000 0.014 0.000 1.292 165 A HN 0.177 nan 8.150 nan 0.000 0.435 166 D N 0.470 120.900 120.400 0.050 0.000 2.304 166 D HA 0.445 5.086 4.640 0.001 0.000 0.250 166 D C -1.325 175.047 176.300 0.121 0.000 1.107 166 D CA 0.944 54.983 54.000 0.066 0.000 0.885 166 D CB 1.253 42.071 40.800 0.030 0.000 1.192 166 D HN 0.472 nan 8.370 nan 0.000 0.436 167 Y N 0.291 120.593 120.300 0.004 0.000 2.338 167 Y HA 0.388 4.939 4.550 0.001 0.000 0.333 167 Y C -0.041 175.876 175.900 0.029 0.000 0.968 167 Y CA -0.544 57.566 58.100 0.016 0.000 1.123 167 Y CB 0.820 39.290 38.460 0.017 0.000 1.165 167 Y HN 0.412 nan 8.280 nan 0.000 0.452 168 E N 3.388 123.216 120.200 -0.620 0.000 2.283 168 E HA 0.677 5.028 4.350 0.001 0.000 0.271 168 E C -0.226 176.013 176.600 -0.601 0.000 1.031 168 E CA -0.169 55.965 56.400 -0.443 0.000 0.868 168 E CB 0.719 30.262 29.700 -0.262 0.000 1.094 168 E HN 0.942 nan 8.360 nan 0.000 0.401 174 E N 1.851 122.115 120.200 0.106 0.000 2.445 174 E HA 0.413 4.764 4.350 0.001 0.000 0.189 174 E C 0.234 176.881 176.600 0.079 0.000 1.069 174 E CA 0.272 56.720 56.400 0.080 0.000 0.871 174 E CB 0.150 29.896 29.700 0.078 0.000 0.991 174 E HN 0.660 nan 8.360 nan 0.000 0.481 175 M N 0.365 120.031 119.600 0.110 0.000 2.204 175 M HA 0.657 5.138 4.480 0.001 0.000 0.293 175 M C -0.846 175.545 176.300 0.151 0.000 0.994 175 M CA -0.699 54.658 55.300 0.096 0.000 0.925 175 M CB 2.040 34.675 32.600 0.059 0.000 1.577 175 M HN 0.133 nan 8.290 nan 0.000 0.439 176 A N 3.883 126.765 122.820 0.104 0.000 2.304 176 A HA 0.749 5.070 4.320 0.001 0.000 0.271 176 A C -1.343 176.320 177.584 0.132 0.000 1.091 176 A CA -0.515 51.588 52.037 0.110 0.000 0.812 176 A CB 0.718 19.738 19.000 0.034 0.000 1.056 176 A HN 0.769 nan 8.150 nan 0.000 0.489 177 L N 0.698 122.021 121.223 0.166 0.000 2.385 177 L HA 0.548 4.889 4.340 0.001 0.000 0.273 177 L C -0.184 176.740 176.870 0.090 0.000 0.990 177 L CA 0.408 55.328 54.840 0.133 0.000 0.821 177 L CB 2.128 44.292 42.059 0.175 0.000 1.279 177 L HN 0.622 nan 8.230 nan 0.000 0.412 178 S N 1.255 116.990 115.700 0.058 0.000 2.472 178 S HA 0.507 4.978 4.470 0.001 0.000 0.303 178 S C -0.457 174.163 174.600 0.034 0.000 1.099 178 S CA -0.601 57.623 58.200 0.040 0.000 1.077 178 S CB 1.379 64.596 63.200 0.027 0.000 1.031 178 S HN 0.654 nan 8.310 nan 0.000 0.487 179 T N 2.550 117.121 114.554 0.028 0.000 2.891 179 T HA 0.348 4.699 4.350 0.001 0.000 0.296 179 T C 1.472 176.183 174.700 0.018 0.000 1.025 179 T CA 1.281 63.394 62.100 0.021 0.000 1.149 179 T CB 0.038 68.915 68.868 0.015 0.000 1.007 179 T HN 1.128 nan 8.240 nan 0.000 0.528 180 G N 3.119 111.930 108.800 0.017 0.000 2.234 180 G HA2 -0.216 3.745 3.960 0.001 0.000 0.235 180 G HA3 -0.216 3.745 3.960 0.001 0.000 0.235 180 G C -0.052 174.860 174.900 0.020 0.000 0.997 180 G CA -0.194 44.916 45.100 0.016 0.000 0.623 180 G HN 0.699 nan 8.290 nan 0.000 0.514 181 D N 0.390 120.805 120.400 0.025 0.000 2.472 181 D HA 0.366 5.006 4.640 0.001 0.000 0.237 181 D C 0.393 176.714 176.300 0.034 0.000 1.141 181 D CA 0.477 54.494 54.000 0.028 0.000 0.875 181 D CB 1.827 42.647 40.800 0.032 0.000 1.192 181 D HN 0.469 nan 8.370 nan 0.000 0.450 182 V N 3.526 123.460 119.914 0.033 0.000 2.398 182 V HA 0.554 4.675 4.120 0.001 0.000 0.286 182 V C -0.371 175.751 176.094 0.046 0.000 1.026 182 V CA -0.385 61.941 62.300 0.043 0.000 0.868 182 V CB 1.410 33.252 31.823 0.032 0.000 0.982 182 V HN 0.357 nan 8.190 nan 0.000 0.443 183 V N 3.436 123.393 119.914 0.073 0.000 3.102 183 V HA 0.746 4.866 4.120 0.001 0.000 0.312 183 V C -0.712 175.433 176.094 0.085 0.000 1.135 183 V CA -0.863 61.471 62.300 0.058 0.000 1.022 183 V CB 2.199 34.047 31.823 0.043 0.000 1.056 183 V HN 0.872 nan 8.190 nan 0.000 0.436 184 E N 1.231 121.457 120.200 0.043 0.000 2.151 184 E HA 0.566 4.916 4.350 0.001 0.000 0.275 184 E C -1.219 175.392 176.600 0.018 0.000 0.936 184 E CA -0.839 55.593 56.400 0.052 0.000 0.777 184 E CB 2.358 32.072 29.700 0.024 0.000 1.108 184 E HN 0.613 nan 8.360 nan 0.000 0.401 185 V N 4.293 124.224 119.914 0.029 0.000 2.389 185 V HA -0.012 4.109 4.120 0.001 0.000 0.264 185 V C 1.045 177.108 176.094 -0.051 0.000 1.049 185 V CA -0.015 62.257 62.300 -0.046 0.000 0.932 185 V CB 0.960 32.669 31.823 -0.189 0.000 1.011 185 V HN 0.640 nan 8.190 nan 0.000 0.475 186 V N 3.355 123.257 119.914 -0.019 0.000 2.535 186 V HA 0.092 4.212 4.120 0.001 0.000 0.246 186 V C 0.900 177.015 176.094 0.035 0.000 1.045 186 V CA 1.134 63.462 62.300 0.046 0.000 1.058 186 V CB -0.047 31.879 31.823 0.171 0.000 0.689 186 V HN 0.940 nan 8.190 nan 0.000 0.461 187 E N 0.393 120.611 120.200 0.030 0.000 2.294 187 E HA 0.308 4.658 4.350 0.001 0.000 0.272 187 E C -1.038 175.415 176.600 -0.245 0.000 0.896 187 E CA -0.496 55.871 56.400 -0.056 0.000 0.802 187 E CB 1.302 31.037 29.700 0.057 0.000 1.267 187 E HN 0.301 nan 8.360 nan 0.000 0.406 188 K N 1.587 121.657 120.400 -0.549 0.000 2.144 188 K HA 0.412 4.733 4.320 0.001 0.000 0.270 188 K C -0.541 175.768 176.600 -0.486 0.000 1.005 188 K CA -0.372 55.215 56.287 -1.166 0.000 0.932 188 K CB 1.765 33.472 32.500 -1.321 0.000 1.021 188 K HN 0.282 nan 8.250 nan 0.000 0.462 189 S N 0.790 116.356 115.700 -0.224 0.000 2.541 189 S HA 0.074 4.544 4.470 0.001 0.000 0.280 189 S C 0.444 175.170 174.600 0.210 0.000 1.112 189 S CA -0.825 57.421 58.200 0.077 0.000 0.925 189 S CB 1.161 64.470 63.200 0.182 0.000 1.067 189 S HN 0.726 nan 8.310 nan 0.000 0.479 190 E N 2.195 122.471 120.200 0.128 0.000 2.515 190 E HA -0.055 4.296 4.350 0.001 0.000 0.201 190 E C 1.235 177.916 176.600 0.134 0.000 1.071 190 E CA 1.108 57.586 56.400 0.130 0.000 0.880 190 E CB -0.183 29.563 29.700 0.076 0.000 0.828 190 E HN 0.561 nan 8.360 nan 0.000 0.540 191 S N -0.059 115.742 115.700 0.170 0.000 2.489 191 S HA 0.154 4.625 4.470 0.001 0.000 0.228 191 S C 1.789 176.465 174.600 0.126 0.000 0.995 191 S CA 0.446 58.754 58.200 0.178 0.000 0.934 191 S CB -0.030 63.323 63.200 0.256 0.000 0.771 191 S HN 0.590 nan 8.310 nan 0.000 0.522 192 G N -0.402 108.467 108.800 0.114 0.000 2.194 192 G HA2 -0.241 3.719 3.960 0.001 0.000 0.236 192 G HA3 -0.241 3.719 3.960 0.001 0.000 0.236 192 G C -0.287 174.390 174.900 -0.372 0.000 0.987 192 G CA -0.110 44.892 45.100 -0.164 0.000 0.635 192 G HN 0.522 nan 8.290 nan 0.000 0.520 193 W N 0.365 121.714 121.300 0.082 0.000 2.349 193 W HA 0.730 5.391 4.660 0.001 0.000 0.309 193 W C -0.471 176.247 176.519 0.332 0.000 1.083 193 W CA -1.103 56.288 57.345 0.078 0.000 1.224 193 W CB 0.741 30.241 29.460 0.068 0.000 1.256 193 W HN 0.068 nan 8.180 nan 0.000 0.461 194 W N 3.893 125.282 121.300 0.149 0.000 2.606 194 W HA 0.361 5.022 4.660 0.001 0.000 0.332 194 W C -0.856 175.762 176.519 0.166 0.000 1.052 194 W CA -2.258 55.141 57.345 0.090 0.000 1.223 194 W CB 0.423 29.845 29.460 -0.064 0.000 1.383 194 W HN 0.041 nan 8.180 nan 0.000 0.524 195 F N 3.808 123.883 119.950 0.208 0.000 2.404 195 F HA 0.508 5.036 4.527 0.002 0.000 0.358 195 F C -0.142 175.714 175.800 0.095 0.000 1.120 195 F CA -0.677 57.398 58.000 0.125 0.000 1.144 195 F CB 0.246 39.286 39.000 0.066 0.000 1.133 195 F HN 0.166 nan 8.300 nan 0.000 0.495 196 C N 4.506 123.578 119.300 -0.380 0.000 3.044 196 C HA 0.717 5.178 4.460 0.001 0.000 0.315 196 C C -0.742 173.985 174.990 -0.437 0.000 1.320 196 C CA -0.820 58.020 59.018 -0.296 0.000 1.582 196 C CB 2.023 29.713 27.740 -0.083 0.000 2.039 196 C HN 0.784 nan 8.230 nan 0.000 0.466 197 Q N 0.791 120.449 119.800 -0.236 0.000 2.359 197 Q HA 0.613 4.954 4.340 0.001 0.000 0.274 197 Q C -1.295 174.657 176.000 -0.080 0.000 1.074 197 Q CA -0.734 54.959 55.803 -0.183 0.000 0.810 197 Q CB 1.373 30.016 28.738 -0.157 0.000 1.342 197 Q HN 0.553 nan 8.270 nan 0.000 0.427 198 M N 1.711 121.278 119.600 -0.055 0.000 2.245 198 M HA 0.208 4.689 4.480 0.001 0.000 0.330 198 M C 0.130 176.422 176.300 -0.014 0.000 1.098 198 M CA 0.002 55.290 55.300 -0.020 0.000 1.172 198 M CB 0.267 32.860 32.600 -0.011 0.000 1.467 198 M HN 0.564 nan 8.290 nan 0.000 0.454 199 K N 1.805 122.204 120.400 -0.001 0.000 2.447 199 K HA 0.196 4.516 4.320 0.001 0.000 0.281 199 K C -0.170 176.427 176.600 -0.005 0.000 1.031 199 K CA -0.014 56.273 56.287 0.000 0.000 1.019 199 K CB 0.002 32.506 32.500 0.007 0.000 0.918 199 K HN 0.784 nan 8.250 nan 0.000 0.476 200 A N 2.851 125.665 122.820 -0.009 0.000 2.531 200 A HA 0.289 4.610 4.320 0.001 0.000 0.236 200 A C 0.455 178.030 177.584 -0.016 0.000 1.062 200 A CA 0.109 52.138 52.037 -0.014 0.000 0.760 200 A CB -0.098 18.891 19.000 -0.019 0.000 0.995 200 A HN 0.654 nan 8.150 nan 0.000 0.501 201 K N 3.125 123.514 120.400 -0.017 0.000 2.263 201 K HA 0.594 4.914 4.320 0.001 0.000 0.272 201 K C -0.055 176.525 176.600 -0.034 0.000 1.033 201 K CA -0.481 55.795 56.287 -0.018 0.000 0.884 201 K CB 0.507 33.001 32.500 -0.010 0.000 1.107 201 K HN 0.882 nan 8.250 nan 0.000 0.460 202 R N 0.178 120.651 120.500 -0.046 0.000 2.888 202 R HA 0.899 5.240 4.340 0.001 0.000 0.266 202 R C -0.172 176.073 176.300 -0.091 0.000 1.020 202 R CA -0.801 55.248 56.100 -0.084 0.000 0.963 202 R CB 2.597 32.834 30.300 -0.105 0.000 1.197 202 R HN 0.934 nan 8.270 nan 0.000 0.481 203 G N 0.212 108.915 108.800 -0.162 0.000 2.328 203 G HA2 0.217 4.178 3.960 0.001 0.000 0.299 203 G HA3 0.217 4.178 3.960 0.001 0.000 0.299 203 G C -2.176 172.598 174.900 -0.210 0.000 1.435 203 G CA -1.092 43.924 45.100 -0.139 0.000 0.865 203 G HN 0.389 nan 8.290 nan 0.000 0.601 204 W N 1.033 122.321 121.300 -0.021 0.000 2.316 204 W HA 0.665 5.325 4.660 0.001 0.000 0.311 204 W C 0.648 177.139 176.519 -0.046 0.000 1.217 204 W CA -0.399 56.928 57.345 -0.028 0.000 1.199 204 W CB 1.197 30.638 29.460 -0.031 0.000 1.202 204 W HN 0.521 nan 8.180 nan 0.000 0.528 205 I N 1.159 121.826 120.570 0.162 0.000 2.969 205 I HA 0.596 4.767 4.170 0.001 0.000 0.307 205 I C -2.745 173.399 176.117 0.044 0.000 1.149 205 I CA -3.114 58.214 61.300 0.046 0.000 1.008 205 I CB 0.608 38.611 38.000 0.004 0.000 1.232 205 I HN 0.204 nan 8.210 nan 0.000 0.435 206 P HA 0.387 nan 4.420 nan 0.000 0.276 206 P C 0.688 178.042 177.300 0.090 0.000 1.253 206 P CA -0.233 62.854 63.100 -0.021 0.000 0.766 206 P CB 1.145 32.728 31.700 -0.196 0.000 0.845 207 A N 3.215 126.104 122.820 0.115 0.000 1.978 207 A HA -0.202 4.119 4.320 0.001 0.000 0.220 207 A C 2.145 179.823 177.584 0.158 0.000 1.170 207 A CA 2.066 54.179 52.037 0.126 0.000 0.636 207 A CB -1.343 17.725 19.000 0.113 0.000 0.810 207 A HN 0.599 nan 8.150 nan 0.000 0.448 208 S N -1.117 114.702 115.700 0.197 0.000 2.419 208 S HA -0.095 4.376 4.470 0.001 0.000 0.233 208 S C 1.457 176.215 174.600 0.264 0.000 1.016 208 S CA 1.145 59.467 58.200 0.204 0.000 0.974 208 S CB -0.807 62.517 63.200 0.206 0.000 0.786 208 S HN 0.520 nan 8.310 nan 0.000 0.492 209 F N 1.366 121.325 119.950 0.014 0.000 2.797 209 F HA 0.441 4.968 4.527 0.001 0.000 0.302 209 F C 0.632 176.446 175.800 0.022 0.000 1.130 209 F CA -0.423 57.585 58.000 0.013 0.000 1.387 209 F CB 0.127 39.138 39.000 0.019 0.000 1.107 209 F HN 0.094 nan 8.300 nan 0.000 0.577 210 L N 0.311 121.643 121.223 0.182 0.000 2.319 210 L HA 0.488 4.829 4.340 0.001 0.000 0.267 210 L C -0.584 176.340 176.870 0.090 0.000 1.011 210 L CA -0.889 54.023 54.840 0.119 0.000 0.818 210 L CB 2.098 44.222 42.059 0.107 0.000 1.316 210 L HN -0.009 nan 8.230 nan 0.000 0.432 211 E N 0.981 121.233 120.200 0.088 0.000 2.314 211 E HA 0.566 4.917 4.350 0.001 0.000 0.272 211 E C -2.849 173.825 176.600 0.124 0.000 0.884 211 E CA -1.943 54.521 56.400 0.107 0.000 0.753 211 E CB 1.974 31.758 29.700 0.140 0.000 1.213 211 E HN 0.242 nan 8.360 nan 0.000 0.432 212 P HA 0.073 nan 4.420 nan 0.000 0.272 212 P C 0.482 177.911 177.300 0.215 0.000 1.230 212 P CA -0.468 62.703 63.100 0.119 0.000 0.788 212 P CB 1.352 33.093 31.700 0.067 0.000 0.949 213 L N 0.885 122.196 121.223 0.147 0.000 2.044 213 L HA -0.139 4.201 4.340 0.001 0.000 0.205 213 L C 2.157 179.162 176.870 0.225 0.000 1.075 213 L CA 1.929 56.857 54.840 0.147 0.000 0.747 213 L CB -0.600 41.501 42.059 0.071 0.000 0.903 213 L HN 0.484 nan 8.230 nan 0.000 0.435 214 D N -1.603 118.885 120.400 0.146 0.000 2.178 214 D HA -0.096 4.545 4.640 0.001 0.000 0.202 214 D C 1.037 177.382 176.300 0.075 0.000 0.974 214 D CA 0.703 54.771 54.000 0.114 0.000 0.841 214 D CB 0.066 40.897 40.800 0.052 0.000 0.953 214 D HN 0.156 nan 8.370 nan 0.000 0.478 215 S N -1.406 114.259 115.700 -0.057 0.000 2.570 215 S HA 0.480 4.951 4.470 0.001 0.000 0.270 215 S C -2.553 171.691 174.600 -0.593 0.000 1.149 215 S CA -1.278 56.709 58.200 -0.355 0.000 0.837 215 S CB 1.962 65.067 63.200 -0.159 0.000 1.124 215 S HN -0.275 nan 8.310 nan 0.000 0.465 216 P HA 0.142 nan 4.420 nan 0.000 0.222 216 P C -0.674 176.545 177.300 -0.135 0.000 1.153 216 P CA 0.709 63.580 63.100 -0.382 0.000 0.798 216 P CB -0.006 31.543 31.700 -0.252 0.000 0.796 217 D N 0.530 120.859 120.400 -0.120 0.000 2.264 217 D HA 0.098 4.739 4.640 0.001 0.000 0.250 217 D C 0.338 176.627 176.300 -0.018 0.000 1.113 217 D CA -0.081 53.893 54.000 -0.044 0.000 0.871 217 D CB 0.805 41.585 40.800 -0.034 0.000 1.167 217 D HN -0.010 nan 8.370 nan 0.000 0.447 218 E N 0.363 120.569 120.200 0.009 0.000 2.392 218 E HA 0.025 4.375 4.350 0.001 0.000 0.264 218 E C 0.793 177.405 176.600 0.021 0.000 1.024 218 E CA -0.023 56.390 56.400 0.022 0.000 0.903 218 E CB 0.712 30.433 29.700 0.035 0.000 0.963 218 E HN 0.412 nan 8.360 nan 0.000 0.432 219 T N 0.581 115.147 114.554 0.021 0.000 3.037 219 T HA 0.135 4.485 4.350 0.001 0.000 0.251 219 T C 0.577 175.291 174.700 0.025 0.000 1.079 219 T CA 0.246 62.358 62.100 0.019 0.000 1.067 219 T CB 0.032 68.909 68.868 0.015 0.000 0.948 219 T HN 0.533 nan 8.240 nan 0.000 0.496 220 E N 1.173 121.391 120.200 0.029 0.000 2.548 220 E HA 0.153 4.503 4.350 0.001 0.000 0.206 220 E C -0.648 175.971 176.600 0.032 0.000 1.005 220 E CA -0.428 55.990 56.400 0.030 0.000 0.951 220 E CB 0.340 30.059 29.700 0.032 0.000 1.035 220 E HN 0.441 nan 8.360 nan 0.000 0.470 221 D N 3.304 123.725 120.400 0.035 0.000 2.424 221 D HA 0.074 4.715 4.640 0.001 0.000 0.244 221 D C -1.823 174.507 176.300 0.049 0.000 1.134 221 D CA -1.139 52.877 54.000 0.027 0.000 0.881 221 D CB 0.871 41.689 40.800 0.029 0.000 1.191 221 D HN 0.051 nan 8.370 nan 0.000 0.445 222 P HA 0.117 nan 4.420 nan 0.000 0.276 222 P C -0.156 177.212 177.300 0.114 0.000 1.252 222 P CA -0.517 62.602 63.100 0.032 0.000 0.802 222 P CB 1.161 32.844 31.700 -0.029 0.000 1.035 223 E N 1.407 121.624 120.200 0.028 0.000 2.390 223 E HA 0.215 4.566 4.350 0.001 0.000 0.261 223 E C -1.782 174.701 176.600 -0.196 0.000 1.076 223 E CA -1.615 54.757 56.400 -0.048 0.000 0.905 223 E CB -0.550 29.105 29.700 -0.074 0.000 0.984 223 E HN 0.415 nan 8.360 nan 0.000 0.427 224 P HA 0.046 nan 4.420 nan 0.000 0.272 224 P C -0.571 176.411 177.300 -0.530 0.000 1.230 224 P CA -0.077 62.580 63.100 -0.739 0.000 0.788 224 P CB 0.617 31.693 31.700 -1.040 0.000 0.949 225 N N 0.988 119.385 118.700 -0.505 0.000 2.664 225 N HA 0.155 4.896 4.740 0.001 0.000 0.257 225 N C 0.226 175.568 175.510 -0.280 0.000 1.108 225 N CA -0.393 52.478 53.050 -0.298 0.000 0.822 225 N CB 0.388 38.778 38.487 -0.161 0.000 1.199 225 N HN 0.226 nan 8.380 nan 0.000 0.529 226 Y N 1.779 122.086 120.300 0.012 0.000 2.497 226 Y HA -0.064 4.487 4.550 0.001 0.000 0.292 226 Y C 2.382 178.324 175.900 0.070 0.000 1.137 226 Y CA 0.938 59.078 58.100 0.066 0.000 1.285 226 Y CB 0.117 38.665 38.460 0.145 0.000 0.991 226 Y HN 0.678 nan 8.280 nan 0.000 0.556 227 A N 0.569 123.480 122.820 0.152 0.000 1.933 227 A HA 0.236 4.557 4.320 0.001 0.000 0.218 227 A C 1.638 179.270 177.584 0.080 0.000 1.175 227 A CA 1.196 53.301 52.037 0.113 0.000 0.628 227 A CB -1.147 17.898 19.000 0.075 0.000 0.814 227 A HN 0.540 nan 8.150 nan 0.000 0.444 228 G N -1.357 107.472 108.800 0.047 0.000 2.721 228 G HA2 -0.020 3.941 3.960 0.001 0.000 0.686 228 G HA3 -0.020 3.941 3.960 0.001 0.000 0.686 228 G C -0.790 174.147 174.900 0.063 0.000 1.236 228 G CA -0.122 45.003 45.100 0.042 0.000 0.786 228 G HN 0.537 nan 8.290 nan 0.000 0.616 229 E N 2.161 122.423 120.200 0.103 0.000 2.210 229 E HA 0.456 4.807 4.350 0.001 0.000 0.266 229 E C -2.329 174.441 176.600 0.283 0.000 0.883 229 E CA -1.926 54.586 56.400 0.186 0.000 0.761 229 E CB 2.945 32.819 29.700 0.290 0.000 1.156 229 E HN 0.413 nan 8.360 nan 0.000 0.412 230 P HA 0.078 nan 4.420 nan 0.000 0.276 230 P C -1.356 176.031 177.300 0.144 0.000 1.253 230 P CA 0.241 63.428 63.100 0.144 0.000 0.766 230 P CB 0.352 32.078 31.700 0.044 0.000 0.845 231 Y N 1.510 121.829 120.300 0.031 0.000 2.605 231 Y HA 0.505 5.056 4.550 0.001 0.000 0.343 231 Y C 0.368 176.270 175.900 0.004 0.000 1.036 231 Y CA -0.830 57.293 58.100 0.039 0.000 1.065 231 Y CB 2.277 40.787 38.460 0.084 0.000 1.288 231 Y HN 0.273 nan 8.280 nan 0.000 0.481 232 V N -0.820 119.188 119.914 0.157 0.000 2.876 232 V HA 0.969 5.089 4.120 0.001 0.000 0.312 232 V C -0.519 175.619 176.094 0.073 0.000 1.085 232 V CA -1.435 60.906 62.300 0.067 0.000 0.945 232 V CB 1.319 33.159 31.823 0.029 0.000 1.017 232 V HN 0.968 nan 8.190 nan 0.000 0.428 233 A N 3.573 126.403 122.820 0.017 0.000 2.409 233 A HA 0.648 4.968 4.320 0.001 0.000 0.267 233 A C 0.699 178.333 177.584 0.084 0.000 1.127 233 A CA -0.004 52.073 52.037 0.067 0.000 0.795 233 A CB -0.081 18.930 19.000 0.019 0.000 1.061 233 A HN 1.653 nan 8.150 nan 0.000 0.502 234 I N -0.811 119.826 120.570 0.111 0.000 4.018 234 I HA 0.409 4.580 4.170 0.001 0.000 0.337 234 I C 0.376 176.498 176.117 0.009 0.000 1.327 234 I CA 0.054 61.384 61.300 0.051 0.000 1.100 234 I CB -0.047 37.980 38.000 0.044 0.000 1.025 234 I HN 0.484 nan 8.210 nan 0.000 0.396 235 K N 2.124 122.538 120.400 0.023 0.000 2.550 235 K HA 0.680 5.001 4.320 0.001 0.000 0.252 235 K C -1.034 175.575 176.600 0.015 0.000 0.943 235 K CA -0.538 55.683 56.287 -0.110 0.000 0.806 235 K CB 2.319 34.548 32.500 -0.451 0.000 1.289 235 K HN 0.113 nan 8.250 nan 0.000 0.435 236 A N 3.167 125.996 122.820 0.014 0.000 2.425 236 A HA 0.324 4.645 4.320 0.001 0.000 0.249 236 A C -1.350 176.346 177.584 0.188 0.000 1.084 236 A CA 0.069 52.180 52.037 0.124 0.000 0.781 236 A CB 0.033 19.067 19.000 0.056 0.000 1.019 236 A HN 0.692 nan 8.150 nan 0.000 0.490 237 Y N 0.616 121.033 120.300 0.196 0.000 2.470 237 Y HA 0.475 5.025 4.550 0.001 0.000 0.341 237 Y C -0.282 175.741 175.900 0.205 0.000 1.021 237 Y CA -0.335 57.870 58.100 0.175 0.000 1.025 237 Y CB 1.922 40.452 38.460 0.116 0.000 1.266 237 Y HN 0.611 nan 8.280 nan 0.000 0.448 238 T N 5.590 119.725 114.554 -0.699 0.000 2.744 238 T HA 0.609 4.960 4.350 0.001 0.000 0.291 238 T C -0.121 174.170 174.700 -0.681 0.000 0.957 238 T CA -0.320 61.497 62.100 -0.472 0.000 1.002 238 T CB 0.788 69.490 68.868 -0.276 0.000 0.919 238 T HN 0.807 nan 8.240 nan 0.000 0.468 239 A N 3.214 125.927 122.820 -0.179 0.000 2.520 239 A HA 0.334 4.655 4.320 0.001 0.000 0.245 239 A C 1.197 178.787 177.584 0.009 0.000 1.072 239 A CA -0.335 51.737 52.037 0.059 0.000 0.761 239 A CB 0.082 19.188 19.000 0.178 0.000 1.004 239 A HN 0.766 nan 8.150 nan 0.000 0.499 240 V N 2.354 122.315 119.914 0.078 0.000 3.085 240 V HA 0.078 4.199 4.120 0.001 0.000 0.245 240 V C 0.939 177.061 176.094 0.047 0.000 1.114 240 V CA 1.165 63.491 62.300 0.043 0.000 1.108 240 V CB -0.381 31.475 31.823 0.055 0.000 0.798 240 V HN 0.868 nan 8.190 nan 0.000 0.471 241 E N -0.244 119.997 120.200 0.070 0.000 2.235 241 E HA 0.418 4.769 4.350 0.001 0.000 0.265 241 E C 0.962 177.616 176.600 0.090 0.000 0.940 241 E CA 0.115 56.546 56.400 0.052 0.000 0.819 241 E CB 1.740 31.446 29.700 0.009 0.000 1.206 241 E HN 0.133 nan 8.360 nan 0.000 0.409 242 G N 1.308 110.154 108.800 0.076 0.000 2.479 242 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 242 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 242 G C 0.756 175.730 174.900 0.122 0.000 1.115 242 G CA 0.970 46.124 45.100 0.089 0.000 0.757 242 G HN 0.581 nan 8.290 nan 0.000 0.560 243 D N -0.078 120.415 120.400 0.154 0.000 2.358 243 D HA 0.110 4.751 4.640 0.001 0.000 0.224 243 D C 0.457 176.938 176.300 0.301 0.000 1.123 243 D CA -0.154 53.977 54.000 0.218 0.000 0.833 243 D CB -0.026 40.949 40.800 0.292 0.000 0.946 243 D HN 0.353 nan 8.370 nan 0.000 0.505 244 E N -0.420 119.948 120.200 0.280 0.000 2.222 244 E HA 0.543 4.894 4.350 0.001 0.000 0.267 244 E C -0.819 175.994 176.600 0.355 0.000 0.963 244 E CA -1.193 55.441 56.400 0.390 0.000 0.837 244 E CB 2.742 32.708 29.700 0.444 0.000 1.183 244 E HN -0.143 nan 8.360 nan 0.000 0.403 245 V N 1.662 121.851 119.914 0.458 0.000 2.459 245 V HA 0.234 4.355 4.120 0.001 0.000 0.295 245 V C -0.262 176.136 176.094 0.505 0.000 1.029 245 V CA -0.679 61.846 62.300 0.374 0.000 0.874 245 V CB 1.741 33.724 31.823 0.268 0.000 0.985 245 V HN 0.584 nan 8.190 nan 0.000 0.438 246 S N 5.680 121.572 115.700 0.321 0.000 2.513 246 S HA 0.745 5.216 4.470 0.001 0.000 0.276 246 S C -0.462 174.280 174.600 0.237 0.000 1.254 246 S CA -0.352 58.029 58.200 0.301 0.000 1.053 246 S CB 0.384 63.673 63.200 0.147 0.000 0.958 246 S HN 0.495 nan 8.310 nan 0.000 0.491 247 L N 3.386 124.793 121.223 0.307 0.000 2.445 247 L HA 0.555 4.896 4.340 0.001 0.000 0.262 247 L C -0.941 176.022 176.870 0.154 0.000 0.974 247 L CA -0.720 54.201 54.840 0.135 0.000 0.822 247 L CB 1.584 43.583 42.059 -0.101 0.000 1.339 247 L HN 0.408 nan 8.230 nan 0.000 0.409 248 L N 1.083 122.350 121.223 0.074 0.000 2.375 248 L HA 0.383 4.724 4.340 0.001 0.000 0.268 248 L C 0.442 177.342 176.870 0.050 0.000 1.058 248 L CA -0.481 54.396 54.840 0.061 0.000 0.803 248 L CB 1.415 43.494 42.059 0.033 0.000 1.212 248 L HN 0.604 nan 8.230 nan 0.000 0.451 249 E N 0.642 120.867 120.200 0.043 0.000 2.415 249 E HA 0.189 4.539 4.350 0.001 0.000 0.263 249 E C 0.819 177.429 176.600 0.017 0.000 0.995 249 E CA 0.993 57.412 56.400 0.032 0.000 0.915 249 E CB 0.333 30.041 29.700 0.014 0.000 0.951 249 E HN 0.751 nan 8.360 nan 0.000 0.449 250 G N 3.848 112.656 108.800 0.013 0.000 2.232 250 G HA2 -0.253 3.708 3.960 0.001 0.000 0.226 250 G HA3 -0.253 3.708 3.960 0.001 0.000 0.226 250 G C -0.029 174.870 174.900 -0.002 0.000 0.996 250 G CA 0.026 45.129 45.100 0.005 0.000 0.626 250 G HN 0.604 nan 8.290 nan 0.000 0.509 251 E N 1.141 121.335 120.200 -0.010 0.000 2.384 251 E HA 0.497 4.848 4.350 0.001 0.000 0.266 251 E C 0.567 177.147 176.600 -0.033 0.000 1.012 251 E CA 0.328 56.714 56.400 -0.024 0.000 0.901 251 E CB 1.093 30.771 29.700 -0.036 0.000 0.967 251 E HN 0.647 nan 8.360 nan 0.000 0.435 252 A N 2.825 125.633 122.820 -0.020 0.000 2.306 252 A HA 0.562 4.883 4.320 0.001 0.000 0.314 252 A C -0.202 177.373 177.584 -0.014 0.000 1.164 252 A CA -0.563 51.470 52.037 -0.006 0.000 0.822 252 A CB 0.698 19.703 19.000 0.007 0.000 1.130 252 A HN 0.413 nan 8.150 nan 0.000 0.496 253 V N -0.569 119.348 119.914 0.006 0.000 3.182 253 V HA 0.739 4.860 4.120 0.001 0.000 0.308 253 V C -0.821 175.310 176.094 0.061 0.000 1.240 253 V CA -0.913 61.387 62.300 0.001 0.000 1.063 253 V CB 1.741 33.521 31.823 -0.071 0.000 1.076 253 V HN 0.847 nan 8.190 nan 0.000 0.446 254 E N 0.558 120.786 120.200 0.046 0.000 2.165 254 E HA 0.608 4.958 4.350 0.001 0.000 0.266 254 E C -1.322 175.295 176.600 0.030 0.000 0.889 254 E CA -0.724 55.719 56.400 0.072 0.000 0.756 254 E CB 2.337 32.072 29.700 0.058 0.000 1.131 254 E HN 0.624 nan 8.360 nan 0.000 0.411 255 V N 4.785 124.708 119.914 0.015 0.000 2.530 255 V HA 0.051 4.172 4.120 0.001 0.000 0.282 255 V C 0.799 176.825 176.094 -0.114 0.000 1.048 255 V CA 0.221 62.460 62.300 -0.102 0.000 0.997 255 V CB 0.715 32.342 31.823 -0.328 0.000 0.987 255 V HN 0.632 nan 8.190 nan 0.000 0.477 256 I N 0.801 121.286 120.570 -0.142 0.000 4.288 256 I HA 0.392 4.563 4.170 0.001 0.000 0.331 256 I C 0.626 176.600 176.117 -0.238 0.000 1.322 256 I CA 0.502 61.689 61.300 -0.189 0.000 1.149 256 I CB -0.039 37.876 38.000 -0.142 0.000 1.112 256 I HN 0.659 nan 8.210 nan 0.000 0.403 257 H N 1.908 120.763 119.070 -0.358 0.000 3.277 257 H HA 0.423 4.980 4.556 0.001 0.000 0.329 257 H C -0.872 174.141 175.328 -0.524 0.000 1.034 257 H CA -0.658 55.178 56.048 -0.354 0.000 1.530 257 H CB 1.076 30.710 29.762 -0.213 0.000 1.837 257 H HN 0.054 nan 8.280 nan 0.000 0.493 258 K N 6.149 126.126 120.400 -0.705 0.000 2.502 258 K HA 0.173 4.493 4.320 0.001 0.000 0.244 258 K C -0.064 176.115 176.600 -0.701 0.000 1.249 258 K CA -0.272 55.089 56.287 -1.544 0.000 1.193 258 K CB 0.236 31.825 32.500 -1.517 0.000 1.674 258 K HN 0.374 nan 8.250 nan 0.000 0.302 259 L N 1.706 122.694 121.223 -0.391 0.000 2.485 259 L HA -0.036 4.305 4.340 0.001 0.000 0.275 259 L C 1.515 178.476 176.870 0.152 0.000 1.207 259 L CA -0.089 54.682 54.840 -0.115 0.000 0.855 259 L CB 0.388 42.424 42.059 -0.037 0.000 1.114 259 L HN 0.464 nan 8.230 nan 0.000 0.485 260 L N 1.710 122.987 121.223 0.089 0.000 2.622 260 L HA -0.110 4.230 4.340 0.001 0.000 0.233 260 L C 1.205 178.155 176.870 0.134 0.000 1.156 260 L CA 0.302 55.219 54.840 0.130 0.000 0.866 260 L CB -0.514 41.598 42.059 0.087 0.000 0.980 260 L HN 0.785 nan 8.230 nan 0.000 0.448 261 D N -0.992 119.492 120.400 0.141 0.000 2.328 261 D HA 0.068 4.709 4.640 0.001 0.000 0.226 261 D C 1.482 177.884 176.300 0.170 0.000 1.066 261 D CA 0.628 54.715 54.000 0.145 0.000 0.861 261 D CB 0.240 41.116 40.800 0.127 0.000 0.912 261 D HN 0.176 nan 8.370 nan 0.000 0.521 262 G N -0.639 108.226 108.800 0.109 0.000 2.225 262 G HA2 -0.275 3.686 3.960 0.001 0.000 0.254 262 G HA3 -0.275 3.686 3.960 0.001 0.000 0.254 262 G C -0.406 174.265 174.900 -0.382 0.000 0.988 262 G CA -0.052 44.954 45.100 -0.156 0.000 0.625 262 G HN 0.257 nan 8.290 nan 0.000 0.527 263 W N 0.968 122.221 121.300 -0.078 0.000 2.299 263 W HA 0.724 5.384 4.660 0.001 0.000 0.319 263 W C -0.294 176.403 176.519 0.297 0.000 1.008 263 W CA -1.453 55.865 57.345 -0.045 0.000 1.384 263 W CB 0.344 29.705 29.460 -0.165 0.000 1.220 263 W HN 0.098 nan 8.180 nan 0.000 0.402 264 W N 2.637 123.989 121.300 0.086 0.000 2.251 264 W HA 0.443 5.104 4.660 0.002 0.000 0.329 264 W C -0.188 176.372 176.519 0.069 0.000 1.234 264 W CA -1.678 55.693 57.345 0.044 0.000 1.228 264 W CB 0.204 29.605 29.460 -0.098 0.000 1.135 264 W HN -0.220 nan 8.180 nan 0.000 0.576 265 V N 5.633 125.602 119.914 0.091 0.000 2.461 265 V HA 0.248 4.369 4.120 0.001 0.000 0.275 265 V C 0.184 176.212 176.094 -0.110 0.000 1.047 265 V CA -0.489 61.671 62.300 -0.234 0.000 0.955 265 V CB 0.037 31.457 31.823 -0.671 0.000 0.988 265 V HN 0.331 nan 8.190 nan 0.000 0.471 266 I N 2.372 122.900 120.570 -0.070 0.000 3.002 266 I HA 0.795 4.966 4.170 0.001 0.000 0.310 266 I C -0.453 175.643 176.117 -0.034 0.000 1.087 266 I CA -1.329 59.953 61.300 -0.030 0.000 1.017 266 I CB 1.910 39.912 38.000 0.004 0.000 1.226 266 I HN 0.572 nan 8.210 nan 0.000 0.443 267 R N 2.333 122.828 120.500 -0.010 0.000 2.534 267 R HA 0.759 5.100 4.340 0.001 0.000 0.301 267 R C -1.378 174.927 176.300 0.007 0.000 0.961 267 R CA -0.706 55.400 56.100 0.010 0.000 0.871 267 R CB 1.207 31.529 30.300 0.036 0.000 1.170 267 R HN 0.782 nan 8.270 nan 0.000 0.446 268 K N 2.481 122.886 120.400 0.009 0.000 2.581 268 K HA 0.275 4.595 4.320 0.001 0.000 0.249 268 K C -1.273 175.335 176.600 0.014 0.000 0.966 268 K CA 0.793 57.083 56.287 0.004 0.000 0.811 268 K CB 1.518 34.012 32.500 -0.009 0.000 1.223 268 K HN 0.784 nan 8.250 nan 0.000 0.438 269 D N 2.502 122.910 120.400 0.013 0.000 2.697 269 D HA -0.054 4.587 4.640 0.001 0.000 0.238 269 D C 0.687 176.997 176.300 0.017 0.000 1.152 269 D CA 2.242 56.251 54.000 0.014 0.000 0.666 269 D CB -2.575 38.234 40.800 0.015 0.000 1.037 269 D HN 1.586 nan 8.370 nan 0.000 0.423 270 D N -3.685 116.725 120.400 0.018 0.000 3.006 270 D HA 0.170 4.811 4.640 0.001 0.000 0.208 270 D C 1.534 177.849 176.300 0.025 0.000 1.116 270 D CA 2.787 56.798 54.000 0.018 0.000 0.998 270 D CB -2.319 38.487 40.800 0.011 0.000 1.124 270 D HN 2.451 nan 8.370 nan 0.000 0.413 271 V N -3.543 116.388 119.914 0.028 0.000 2.960 271 V HA 0.978 5.099 4.120 0.001 0.000 0.315 271 V C 0.370 176.484 176.094 0.033 0.000 1.087 271 V CA 0.231 62.552 62.300 0.035 0.000 0.982 271 V CB 1.907 33.752 31.823 0.036 0.000 1.039 271 V HN 1.173 nan 8.190 nan 0.000 0.437 272 T N -0.338 114.236 114.554 0.032 0.000 2.912 272 T HA 0.973 5.324 4.350 0.001 0.000 0.288 272 T C 0.042 174.722 174.700 -0.033 0.000 1.030 272 T CA -0.101 61.995 62.100 -0.006 0.000 1.020 272 T CB 1.466 70.332 68.868 -0.004 0.000 1.056 272 T HN 1.971 nan 8.240 nan 0.000 0.480 273 G N 0.078 108.824 108.800 -0.092 0.000 2.495 273 G HA2 0.517 4.477 3.960 0.001 0.000 0.294 273 G HA3 0.517 4.477 3.960 0.001 0.000 0.294 273 G C -2.078 172.769 174.900 -0.088 0.000 1.397 273 G CA -1.035 44.020 45.100 -0.074 0.000 0.790 273 G HN 0.699 nan 8.290 nan 0.000 0.486 274 Y N -0.754 119.671 120.300 0.208 0.000 2.320 274 Y HA 0.730 5.281 4.550 0.001 0.000 0.324 274 Y C -0.210 175.957 175.900 0.445 0.000 1.190 274 Y CA -0.161 58.121 58.100 0.304 0.000 1.215 274 Y CB 1.873 40.532 38.460 0.333 0.000 1.221 274 Y HN 0.498 nan 8.280 nan 0.000 0.486 275 F N 2.912 123.051 119.950 0.314 0.000 2.641 275 F HA 0.490 5.018 4.527 0.002 0.000 0.308 275 F C -2.930 172.529 175.800 -0.567 0.000 1.105 275 F CA -2.909 55.053 58.000 -0.062 0.000 0.964 275 F CB 2.036 41.018 39.000 -0.031 0.000 1.294 275 F HN 0.197 nan 8.300 nan 0.000 0.442 276 P HA 0.108 nan 4.420 nan 0.000 0.271 276 P C 0.197 176.802 177.300 -1.158 0.000 1.233 276 P CA 0.304 62.284 63.100 -1.868 0.000 0.764 276 P CB 1.042 31.281 31.700 -2.435 0.000 0.825 277 S N 3.716 118.689 115.700 -1.213 0.000 2.382 277 S HA -0.218 4.252 4.470 0.001 0.000 0.228 277 S C 1.674 175.752 174.600 -0.871 0.000 1.027 277 S CA 1.245 58.591 58.200 -1.423 0.000 0.991 277 S CB -0.996 60.798 63.200 -2.343 0.000 0.823 277 S HN 0.339 nan 8.310 nan 0.000 0.469 278 M N -0.031 119.104 119.600 -0.776 0.000 2.446 278 M HA -0.007 4.473 4.480 0.001 0.000 0.263 278 M C 0.674 176.915 176.300 -0.098 0.000 1.066 278 M CA 1.120 56.158 55.300 -0.437 0.000 1.087 278 M CB -0.355 31.978 32.600 -0.445 0.000 1.406 278 M HN 0.349 nan 8.290 nan 0.000 0.459 279 Y N -0.101 120.014 120.300 -0.310 0.000 2.532 279 Y HA 0.452 5.003 4.550 0.001 0.000 0.283 279 Y C 0.235 176.187 175.900 0.087 0.000 1.181 279 Y CA -0.559 57.478 58.100 -0.105 0.000 1.256 279 Y CB -0.644 37.724 38.460 -0.153 0.000 1.112 279 Y HN 0.059 nan 8.280 nan 0.000 0.521 280 L N 0.190 121.499 121.223 0.144 0.000 2.354 280 L HA 0.606 4.947 4.340 0.001 0.000 0.264 280 L C -0.449 176.561 176.870 0.233 0.000 1.008 280 L CA -0.852 54.109 54.840 0.202 0.000 0.819 280 L CB 2.873 45.027 42.059 0.157 0.000 1.339 280 L HN -0.098 nan 8.230 nan 0.000 0.420 281 Q N 1.418 121.393 119.800 0.293 0.000 2.377 281 Q HA 0.362 4.703 4.340 0.001 0.000 0.279 281 Q C -1.458 174.471 176.000 -0.119 0.000 1.049 281 Q CA -0.901 54.986 55.803 0.141 0.000 0.825 281 Q CB 2.692 31.455 28.738 0.042 0.000 1.401 281 Q HN 0.462 nan 8.270 nan 0.000 0.404 282 K N 1.143 121.242 120.400 -0.501 0.000 2.485 282 K HA 0.065 4.386 4.320 0.001 0.000 0.277 282 K C 0.060 176.465 176.600 -0.325 0.000 0.990 282 K CA 0.278 56.085 56.287 -0.799 0.000 0.994 282 K CB 0.367 32.530 32.500 -0.562 0.000 0.906 282 K HN 0.677 nan 8.250 nan 0.000 0.488 283 S N 0.939 116.488 115.700 -0.251 0.000 2.568 283 S HA 0.239 4.710 4.470 0.001 0.000 0.282 283 S C 1.147 175.693 174.600 -0.089 0.000 1.338 283 S CA -0.141 57.993 58.200 -0.109 0.000 1.045 283 S CB 0.911 64.073 63.200 -0.062 0.000 0.873 283 S HN 0.943 nan 8.310 nan 0.000 0.516 284 G N 1.292 110.059 108.800 -0.055 0.000 2.148 284 G HA2 -0.222 3.739 3.960 0.001 0.000 0.254 284 G HA3 -0.222 3.739 3.960 0.001 0.000 0.254 284 G C -0.100 174.775 174.900 -0.042 0.000 0.981 284 G CA 0.556 45.630 45.100 -0.042 0.000 0.670 284 G HN 0.864 nan 8.290 nan 0.000 0.528 285 Q N -0.617 119.154 119.800 -0.049 0.000 2.385 285 Q HA 0.437 4.778 4.340 0.001 0.000 0.262 285 Q C -0.694 175.290 176.000 -0.027 0.000 1.050 285 Q CA -0.977 54.802 55.803 -0.041 0.000 0.903 285 Q CB 0.950 29.656 28.738 -0.053 0.000 1.325 285 Q HN 0.153 nan 8.270 nan 0.000 0.485 286 D N 0.937 121.324 120.400 -0.021 0.000 2.342 286 D HA 0.015 4.655 4.640 0.001 0.000 0.260 286 D C 0.696 176.988 176.300 -0.013 0.000 1.278 286 D CA 0.194 54.185 54.000 -0.015 0.000 0.910 286 D CB 1.174 41.966 40.800 -0.013 0.000 1.079 286 D HN 0.279 nan 8.370 nan 0.000 0.496 287 V N 3.650 123.558 119.914 -0.011 0.000 2.332 287 V HA -0.236 3.884 4.120 0.001 0.000 0.248 287 V C 2.565 178.653 176.094 -0.009 0.000 1.055 287 V CA 1.823 64.118 62.300 -0.007 0.000 1.038 287 V CB -0.545 31.274 31.823 -0.006 0.000 0.651 287 V HN 0.572 nan 8.190 nan 0.000 0.450 288 S N -1.000 114.693 115.700 -0.012 0.000 2.383 288 S HA -0.268 4.202 4.470 0.001 0.000 0.229 288 S C 2.080 176.671 174.600 -0.014 0.000 1.030 288 S CA 1.600 59.792 58.200 -0.014 0.000 1.002 288 S CB -0.223 62.969 63.200 -0.013 0.000 0.829 288 S HN 0.600 nan 8.310 nan 0.000 0.467 289 Q N 0.762 120.555 119.800 -0.012 0.000 2.084 289 Q HA 0.018 4.358 4.340 0.001 0.000 0.202 289 Q C 2.519 178.511 176.000 -0.012 0.000 0.978 289 Q CA 1.615 57.411 55.803 -0.012 0.000 0.844 289 Q CB -1.031 27.701 28.738 -0.010 0.000 0.898 289 Q HN 0.663 nan 8.270 nan 0.000 0.426 290 A N 0.882 123.698 122.820 -0.008 0.000 1.969 290 A HA -0.189 4.131 4.320 0.001 0.000 0.218 290 A C 2.071 179.648 177.584 -0.011 0.000 1.169 290 A CA 1.268 53.303 52.037 -0.005 0.000 0.635 290 A CB -0.356 18.650 19.000 0.010 0.000 0.810 290 A HN 0.397 nan 8.150 nan 0.000 0.445 291 Q N -0.473 119.318 119.800 -0.015 0.000 2.123 291 Q HA -0.171 4.170 4.340 0.001 0.000 0.199 291 Q C 2.204 178.185 176.000 -0.031 0.000 0.966 291 Q CA 1.435 57.223 55.803 -0.025 0.000 0.845 291 Q CB -0.242 28.478 28.738 -0.029 0.000 0.907 291 Q HN 0.863 nan 8.270 nan 0.000 0.439 292 R N 0.325 120.808 120.500 -0.028 0.000 2.235 292 R HA -0.064 4.277 4.340 0.001 0.000 0.213 292 R C 1.521 177.796 176.300 -0.040 0.000 1.059 292 R CA 0.794 56.875 56.100 -0.032 0.000 0.997 292 R CB -0.024 30.261 30.300 -0.026 0.000 0.884 292 R HN 0.160 nan 8.270 nan 0.000 0.462 293 Q N 1.029 120.805 119.800 -0.041 0.000 2.378 293 Q HA 0.122 4.463 4.340 0.001 0.000 0.205 293 Q C 0.625 176.579 176.000 -0.077 0.000 0.954 293 Q CA 0.587 56.357 55.803 -0.056 0.000 0.901 293 Q CB 0.178 28.889 28.738 -0.046 0.000 0.981 293 Q HN 0.456 nan 8.270 nan 0.000 0.483 294 I N 2.245 122.780 120.570 -0.060 0.000 2.278 294 I HA 0.024 4.194 4.170 0.001 0.000 0.296 294 I C 0.770 176.844 176.117 -0.071 0.000 1.121 294 I CA 0.252 61.517 61.300 -0.059 0.000 1.267 294 I CB 0.250 38.238 38.000 -0.020 0.000 1.447 294 I HN -0.179 nan 8.210 nan 0.000 0.509 295 K N 6.258 126.595 120.400 -0.106 0.000 2.455 295 K HA 0.343 4.664 4.320 0.001 0.000 0.206 295 K C 0.166 176.698 176.600 -0.112 0.000 1.027 295 K CA -0.284 55.939 56.287 -0.105 0.000 1.113 295 K CB 0.765 33.189 32.500 -0.126 0.000 0.850 295 K HN 0.499 nan 8.250 nan 0.000 0.503 296 R N -0.332 120.108 120.500 -0.101 0.000 2.739 296 R HA 0.213 4.554 4.340 0.001 0.000 0.266 296 R C -0.949 175.322 176.300 -0.049 0.000 1.044 296 R CA -0.571 55.475 56.100 -0.089 0.000 0.885 296 R CB 0.987 31.200 30.300 -0.145 0.000 1.260 296 R HN 0.160 nan 8.270 nan 0.000 0.477 297 G N 0.921 109.710 108.800 -0.017 0.000 2.634 297 G HA2 0.444 4.405 3.960 0.001 0.000 0.255 297 G HA3 0.444 4.405 3.960 0.001 0.000 0.255 297 G C -0.237 174.638 174.900 -0.042 0.000 1.205 297 G CA -0.069 45.055 45.100 0.040 0.000 0.884 297 G HN 0.736 nan 8.290 nan 0.000 0.549 298 A N 1.477 124.247 122.820 -0.083 0.000 2.531 298 A HA 0.450 4.771 4.320 0.001 0.000 0.236 298 A C -1.236 176.293 177.584 -0.091 0.000 1.062 298 A CA -0.587 51.237 52.037 -0.355 0.000 0.760 298 A CB -0.218 18.378 19.000 -0.673 0.000 0.995 298 A HN 0.600 nan 8.150 nan 0.000 0.501 299 P HA 0.247 nan 4.420 nan 0.000 0.272 299 P C -2.715 174.733 177.300 0.245 0.000 1.223 299 P CA -1.209 61.931 63.100 0.066 0.000 0.784 299 P CB 0.041 31.770 31.700 0.048 0.000 0.923 300 P HA 0.161 nan 4.420 nan 0.000 0.271 300 P C -0.128 177.230 177.300 0.097 0.000 1.218 300 P CA 0.074 63.261 63.100 0.145 0.000 0.780 300 P CB 0.889 32.693 31.700 0.173 0.000 0.901 301 R N 1.208 121.611 120.500 -0.162 0.000 2.500 301 R HA 0.250 4.591 4.340 0.001 0.000 0.275 301 R C 1.842 178.034 176.300 -0.180 0.000 1.051 301 R CA -0.584 55.282 56.100 -0.391 0.000 1.088 301 R CB 0.772 30.584 30.300 -0.814 0.000 1.063 301 R HN 0.510 nan 8.270 nan 0.000 0.511 302 R N 0.985 121.374 120.500 -0.185 0.000 2.096 302 R HA -0.139 4.202 4.340 0.001 0.000 0.235 302 R C 1.622 177.806 176.300 -0.193 0.000 1.127 302 R CA 2.153 58.154 56.100 -0.166 0.000 0.968 302 R CB -0.096 30.123 30.300 -0.135 0.000 0.861 302 R HN 0.737 nan 8.270 nan 0.000 0.440 303 S N -0.337 115.235 115.700 -0.213 0.000 2.547 303 S HA -0.099 4.371 4.470 0.001 0.000 0.235 303 S C 1.723 176.230 174.600 -0.154 0.000 0.980 303 S CA 0.960 59.054 58.200 -0.176 0.000 0.941 303 S CB -0.032 63.059 63.200 -0.182 0.000 0.763 303 S HN 0.471 nan 8.310 nan 0.000 0.532 304 S N 0.622 116.228 115.700 -0.157 0.000 2.548 304 S HA 0.315 4.786 4.470 0.001 0.000 0.215 304 S C 0.484 175.031 174.600 -0.089 0.000 0.976 304 S CA -0.596 57.543 58.200 -0.101 0.000 0.908 304 S CB -0.639 62.521 63.200 -0.066 0.000 0.781 304 S HN 0.542 nan 8.310 nan 0.000 0.519 305 I N 2.760 123.234 120.570 -0.160 0.000 2.416 305 I HA 0.353 4.524 4.170 0.001 0.000 0.288 305 I C 0.331 176.345 176.117 -0.173 0.000 1.051 305 I CA -0.571 60.594 61.300 -0.224 0.000 1.375 305 I CB 0.722 38.465 38.000 -0.428 0.000 1.407 305 I HN 0.060 nan 8.210 nan 0.000 0.516 306 R N 7.085 127.504 120.500 -0.134 0.000 2.229 306 R HA 0.261 4.602 4.340 0.001 0.000 0.328 306 R C -0.338 175.876 176.300 -0.143 0.000 1.009 306 R CA -0.336 55.698 56.100 -0.110 0.000 0.864 306 R CB 0.036 30.299 30.300 -0.062 0.000 1.085 306 R HN 0.642 nan 8.270 nan 0.000 0.453 307 N N 1.983 120.577 118.700 -0.178 0.000 2.726 307 N HA -0.190 4.551 4.740 0.001 0.000 0.253 307 N C -1.145 174.068 175.510 -0.495 0.000 1.059 307 N CA 1.058 53.940 53.050 -0.281 0.000 0.701 307 N CB -1.321 37.064 38.487 -0.170 0.000 0.899 307 N HN 0.735 nan 8.380 nan 0.000 0.548 308 A N 0.851 123.428 122.820 -0.404 0.000 2.386 308 A HA 0.376 4.696 4.320 0.001 0.000 0.248 308 A C 0.196 177.473 177.584 -0.512 0.000 1.082 308 A CA 0.176 51.985 52.037 -0.381 0.000 0.789 308 A CB 0.448 19.288 19.000 -0.267 0.000 1.025 308 A HN 0.388 nan 8.150 nan 0.000 0.490 309 H N 1.001 120.028 119.070 -0.071 0.000 2.646 309 H HA 0.444 5.001 4.556 0.001 0.000 0.328 309 H C -0.438 174.861 175.328 -0.048 0.000 0.998 309 H CA -0.116 55.902 56.048 -0.050 0.000 1.225 309 H CB 1.681 31.417 29.762 -0.043 0.000 1.457 309 H HN 0.628 nan 8.280 nan 0.000 0.505 310 S N 2.382 118.112 115.700 0.050 0.000 2.638 310 S HA 0.334 4.805 4.470 0.001 0.000 0.298 310 S C 1.057 175.633 174.600 -0.039 0.000 1.111 310 S CA -0.728 57.478 58.200 0.009 0.000 1.027 310 S CB 1.037 64.258 63.200 0.034 0.000 1.064 310 S HN 0.693 nan 8.310 nan 0.000 0.525 311 I N 2.101 122.568 120.570 -0.172 0.000 3.860 311 I HA 0.214 4.385 4.170 0.001 0.000 0.319 311 I C -0.358 175.572 176.117 -0.311 0.000 1.279 311 I CA 0.032 61.178 61.300 -0.256 0.000 1.220 311 I CB -0.112 37.682 38.000 -0.344 0.000 1.027 311 I HN 0.586 nan 8.210 nan 0.000 0.428 312 H N 1.187 120.265 119.070 0.013 0.000 2.459 312 H HA 0.294 4.851 4.556 0.001 0.000 0.332 312 H C 0.172 175.505 175.328 0.008 0.000 1.094 312 H CA -0.374 55.680 56.048 0.010 0.000 1.224 312 H CB 1.672 31.440 29.762 0.009 0.000 1.449 312 H HN 0.244 nan 8.280 nan 0.000 0.484 313 Q N 1.401 121.275 119.800 0.123 0.000 2.187 313 Q HA 0.008 4.349 4.340 0.001 0.000 0.199 313 Q C 1.198 177.235 176.000 0.062 0.000 0.957 313 Q CA 0.630 56.474 55.803 0.069 0.000 0.857 313 Q CB 0.325 29.091 28.738 0.048 0.000 0.929 313 Q HN 0.588 nan 8.270 nan 0.000 0.453 314 R N 1.119 121.660 120.500 0.069 0.000 2.441 314 R HA 0.355 4.696 4.340 0.001 0.000 0.284 314 R C 0.007 176.326 176.300 0.033 0.000 1.070 314 R CA -0.247 55.874 56.100 0.035 0.000 1.047 314 R CB 0.454 30.762 30.300 0.014 0.000 1.016 314 R HN 0.031 nan 8.270 nan 0.000 0.477 315 S N 1.971 117.682 115.700 0.018 0.000 2.592 315 S HA 0.307 4.778 4.470 0.001 0.000 0.271 315 S C 0.366 174.968 174.600 0.003 0.000 1.326 315 S CA -0.714 57.494 58.200 0.014 0.000 1.024 315 S CB 0.815 64.021 63.200 0.010 0.000 0.921 315 S HN 0.674 nan 8.310 nan 0.000 0.527 316 R N 1.927 122.430 120.500 0.005 0.000 2.590 316 R HA 0.063 4.403 4.340 0.001 0.000 0.274 316 R C -0.678 175.630 176.300 0.014 0.000 1.061 316 R CA 0.313 56.413 56.100 0.001 0.000 1.081 316 R CB 0.150 30.456 30.300 0.011 0.000 0.984 316 R HN 0.553 nan 8.270 nan 0.000 0.448 317 K N 3.387 123.795 120.400 0.013 0.000 2.349 317 K HA 0.104 4.425 4.320 0.001 0.000 0.288 317 K C -0.182 176.451 176.600 0.055 0.000 1.058 317 K CA -0.147 56.154 56.287 0.024 0.000 0.953 317 K CB 0.640 33.148 32.500 0.015 0.000 0.997 317 K HN 0.385 nan 8.250 nan 0.000 0.477 318 R N 3.764 124.302 120.500 0.064 0.000 2.523 318 R HA 0.210 4.551 4.340 0.001 0.000 0.278 318 R C -1.415 174.930 176.300 0.075 0.000 1.150 318 R CA -0.372 55.799 56.100 0.118 0.000 0.987 318 R CB 0.558 30.957 30.300 0.165 0.000 1.232 318 R HN 0.491 nan 8.270 nan 0.000 0.424 319 L N 3.227 124.432 121.223 -0.031 0.000 2.483 319 L HA 0.249 4.589 4.340 0.001 0.000 0.276 319 L C 0.750 177.617 176.870 -0.005 0.000 1.213 319 L CA 0.043 54.767 54.840 -0.194 0.000 0.843 319 L CB 0.727 42.366 42.059 -0.700 0.000 1.107 319 L HN 0.901 nan 8.230 nan 0.000 0.487 320 S N 1.285 116.999 115.700 0.023 0.000 2.624 320 S HA 0.104 4.575 4.470 0.001 0.000 0.263 320 S C 0.677 175.405 174.600 0.213 0.000 1.287 320 S CA -0.752 57.527 58.200 0.132 0.000 0.990 320 S CB 1.320 64.568 63.200 0.080 0.000 0.950 320 S HN 0.568 nan 8.310 nan 0.000 0.561 321 Q N 0.586 120.524 119.800 0.230 0.000 2.224 321 Q HA -0.104 4.237 4.340 0.001 0.000 0.203 321 Q C 1.586 177.689 176.000 0.172 0.000 0.970 321 Q CA 1.765 57.703 55.803 0.225 0.000 0.865 321 Q CB -0.789 28.025 28.738 0.126 0.000 0.922 321 Q HN 0.970 nan 8.270 nan 0.000 0.445 322 D N 0.111 120.579 120.400 0.114 0.000 2.117 322 D HA -0.103 4.538 4.640 0.001 0.000 0.198 322 D C 1.729 178.066 176.300 0.062 0.000 0.982 322 D CA 1.469 55.514 54.000 0.074 0.000 0.828 322 D CB 0.062 40.892 40.800 0.049 0.000 0.967 322 D HN 0.188 nan 8.370 nan 0.000 0.464 323 A N -0.775 122.069 122.820 0.040 0.000 1.902 323 A HA -0.158 4.163 4.320 0.001 0.000 0.217 323 A C 2.071 179.658 177.584 0.004 0.000 1.181 323 A CA 1.203 53.228 52.037 -0.020 0.000 0.623 323 A CB -1.218 17.727 19.000 -0.090 0.000 0.818 323 A HN 0.391 nan 8.150 nan 0.000 0.443 324 Y N -0.301 120.039 120.300 0.068 0.000 2.181 324 Y HA -0.179 4.372 4.550 0.001 0.000 0.288 324 Y C 2.605 178.556 175.900 0.085 0.000 1.146 324 Y CA 1.814 59.989 58.100 0.125 0.000 1.164 324 Y CB -0.351 38.169 38.460 0.100 0.000 0.982 324 Y HN 0.317 nan 8.280 nan 0.000 0.515 325 R N 0.327 120.951 120.500 0.207 0.000 2.073 325 R HA -0.156 4.185 4.340 0.001 0.000 0.234 325 R C 2.305 178.629 176.300 0.041 0.000 1.134 325 R CA 1.493 57.660 56.100 0.111 0.000 0.952 325 R CB -0.139 30.207 30.300 0.077 0.000 0.850 325 R HN 0.247 nan 8.270 nan 0.000 0.433 326 R N 0.039 120.547 120.500 0.014 0.000 2.105 326 R HA -0.090 4.251 4.340 0.001 0.000 0.239 326 R C 1.920 178.168 176.300 -0.087 0.000 1.135 326 R CA 1.654 57.732 56.100 -0.037 0.000 0.967 326 R CB -0.256 30.026 30.300 -0.030 0.000 0.861 326 R HN 0.331 nan 8.270 nan 0.000 0.442 327 N N -0.149 118.482 118.700 -0.116 0.000 2.171 327 N HA -0.112 4.629 4.740 0.001 0.000 0.184 327 N C 1.707 177.061 175.510 -0.260 0.000 1.021 327 N CA 1.159 54.050 53.050 -0.265 0.000 0.854 327 N CB -0.469 37.536 38.487 -0.804 0.000 0.994 327 N HN 0.034 nan 8.380 nan 0.000 0.426 328 S N 0.774 116.429 115.700 -0.075 0.000 2.359 328 S HA -0.114 4.357 4.470 0.001 0.000 0.224 328 S C 2.064 176.677 174.600 0.022 0.000 1.035 328 S CA 1.709 59.982 58.200 0.122 0.000 1.018 328 S CB -0.424 62.893 63.200 0.196 0.000 0.876 328 S HN 0.215 nan 8.310 nan 0.000 0.448 329 V N -0.176 119.714 119.914 -0.041 0.000 2.759 329 V HA 0.038 4.159 4.120 0.001 0.000 0.256 329 V C 2.198 178.188 176.094 -0.173 0.000 1.080 329 V CA 1.636 63.891 62.300 -0.076 0.000 1.101 329 V CB -0.892 30.890 31.823 -0.069 0.000 0.698 329 V HN 0.384 nan 8.190 nan 0.000 0.477 330 R N -0.854 119.449 120.500 -0.329 0.000 2.128 330 R HA 0.299 4.640 4.340 0.001 0.000 0.211 330 R C 1.225 177.038 176.300 -0.812 0.000 1.067 330 R CA 1.023 56.723 56.100 -0.665 0.000 1.010 330 R CB -0.028 29.635 30.300 -1.062 0.000 0.922 330 R HN 0.598 nan 8.270 nan 0.000 0.457 331 F N 1.701 121.614 119.950 -0.062 0.000 2.708 331 F HA 0.204 4.731 4.527 0.001 0.000 0.300 331 F C 0.352 176.193 175.800 0.069 0.000 1.118 331 F CA -0.916 57.081 58.000 -0.004 0.000 1.307 331 F CB 0.194 39.178 39.000 -0.026 0.000 0.986 331 F HN -0.130 nan 8.300 nan 0.000 0.522 332 L N -0.110 121.192 121.223 0.132 0.000 2.472 332 L HA 0.457 4.798 4.340 0.001 0.000 0.260 332 L C -0.364 176.563 176.870 0.095 0.000 1.209 332 L CA -0.085 54.833 54.840 0.129 0.000 0.817 332 L CB 0.263 42.370 42.059 0.079 0.000 1.106 332 L HN 0.102 nan 8.230 nan 0.000 0.479 333 Q N 1.778 121.629 119.800 0.084 0.000 2.275 333 Q HA 0.381 4.722 4.340 0.001 0.000 0.266 333 Q C -1.223 174.805 176.000 0.047 0.000 1.002 333 Q CA -0.141 55.700 55.803 0.062 0.000 0.761 333 Q CB 2.560 31.338 28.738 0.067 0.000 1.255 333 Q HN 0.807 nan 8.270 nan 0.000 0.446 334 Q N 1.011 120.832 119.800 0.034 0.000 2.333 334 Q HA 0.562 4.903 4.340 0.001 0.000 0.265 334 Q C 0.284 176.297 176.000 0.022 0.000 0.989 334 Q CA 0.004 55.824 55.803 0.027 0.000 0.842 334 Q CB 0.973 29.723 28.738 0.021 0.000 1.262 334 Q HN 0.775 nan 8.270 nan 0.000 0.451 335 R N 1.643 122.156 120.500 0.021 0.000 2.362 335 R HA 0.256 4.597 4.340 0.001 0.000 0.227 335 R C 0.831 177.139 176.300 0.013 0.000 0.905 335 R CA 0.992 57.102 56.100 0.017 0.000 1.067 335 R CB -0.507 29.803 30.300 0.017 0.000 1.078 335 R HN 0.686 nan 8.270 nan 0.000 0.516 336 R N 0.000 120.508 120.500 0.014 0.000 2.786 336 R HA 0.000 4.341 4.340 0.001 0.000 0.208 336 R CA 0.000 56.106 56.100 0.011 0.000 0.921 336 R CB 0.000 30.307 30.300 0.012 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535