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_3 DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.095 176.094 0.002 0.000 1.182 142 V CA 0.000 62.300 62.300 0.001 0.000 1.235 142 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 143 T N 3.512 118.069 114.554 0.005 0.000 2.906 143 T HA 0.491 4.841 4.350 0.000 0.000 0.295 143 T C -0.716 173.991 174.700 0.012 0.000 1.061 143 T CA -0.531 61.576 62.100 0.011 0.000 1.000 143 T CB 2.405 71.285 68.868 0.020 0.000 1.103 143 T HN 0.685 nan 8.240 nan 0.000 0.486 144 Q N 2.369 122.182 119.800 0.020 0.000 2.421 144 Q HA 0.232 4.572 4.340 0.000 0.000 0.242 144 Q C -0.710 175.325 176.000 0.059 0.000 1.024 144 Q CA -0.685 55.133 55.803 0.025 0.000 0.891 144 Q CB 0.617 29.372 28.738 0.028 0.000 1.222 144 Q HN 0.515 nan 8.270 nan 0.000 0.483 145 D N 1.732 122.165 120.400 0.054 0.000 2.357 145 D HA 0.244 4.884 4.640 0.000 0.000 0.242 145 D C -0.096 176.279 176.300 0.125 0.000 1.153 145 D CA 0.052 54.105 54.000 0.088 0.000 0.918 145 D CB 0.803 41.651 40.800 0.080 0.000 1.181 145 D HN 0.601 nan 8.370 nan 0.000 0.435 146 C N -0.103 119.275 119.300 0.130 0.000 3.275 146 C HA 0.764 5.224 4.460 0.000 0.000 0.345 146 C C -1.204 173.725 174.990 -0.101 0.000 1.257 146 C CA -1.169 57.912 59.018 0.106 0.000 1.203 146 C CB 0.110 27.981 27.740 0.219 0.000 1.492 146 C HN 0.688 nan 8.230 nan 0.000 0.484 147 L N 1.302 122.363 121.223 -0.270 0.000 2.445 147 L HA 0.796 5.136 4.340 0.000 0.000 0.262 147 L C -1.003 175.489 176.870 -0.630 0.000 0.974 147 L CA -0.058 54.452 54.840 -0.550 0.000 0.822 147 L CB 2.019 43.861 42.059 -0.361 0.000 1.339 147 L HN 1.042 nan 8.230 nan 0.000 0.409 148 Q N 3.749 123.067 119.800 -0.804 0.000 2.372 148 Q HA 0.705 5.045 4.340 0.000 0.000 0.273 148 Q C -2.115 173.686 176.000 -0.332 0.000 1.078 148 Q CA -0.724 54.788 55.803 -0.484 0.000 0.806 148 Q CB 2.426 31.020 28.738 -0.239 0.000 1.332 148 Q HN 0.731 nan 8.270 nan 0.000 0.435 149 L N 4.311 125.363 121.223 -0.286 0.000 2.354 149 L HA 0.701 5.041 4.340 0.000 0.000 0.264 149 L C -0.463 176.451 176.870 0.074 0.000 1.008 149 L CA -1.055 53.693 54.840 -0.155 0.000 0.819 149 L CB 2.035 43.857 42.059 -0.395 0.000 1.339 149 L HN 0.675 nan 8.230 nan 0.000 0.420 150 I N -0.890 119.871 120.570 0.318 0.000 2.828 150 I HA 0.822 4.992 4.170 0.000 0.000 0.302 150 I C 0.026 176.482 176.117 0.564 0.000 1.101 150 I CA -1.012 60.570 61.300 0.470 0.000 1.031 150 I CB 2.064 40.244 38.000 0.300 0.000 1.231 150 I HN 0.622 nan 8.210 nan 0.000 0.427 151 A N 2.445 125.536 122.820 0.452 0.000 2.531 151 A HA 0.101 4.421 4.320 0.000 0.000 0.236 151 A C -0.268 177.368 177.584 0.087 0.000 1.062 151 A CA 0.296 52.403 52.037 0.117 0.000 0.760 151 A CB -0.136 18.855 19.000 -0.015 0.000 0.995 151 A HN 0.807 nan 8.150 nan 0.000 0.501 152 D N 1.650 122.054 120.400 0.007 0.000 2.485 152 D HA 0.291 4.931 4.640 0.000 0.000 0.221 152 D C 1.214 177.505 176.300 -0.015 0.000 1.112 152 D CA 0.327 54.338 54.000 0.019 0.000 0.911 152 D CB 0.297 41.110 40.800 0.022 0.000 1.019 152 D HN 0.382 nan 8.370 nan 0.000 0.516 153 S N 2.606 118.307 115.700 0.000 0.000 2.537 153 S HA -0.121 4.349 4.470 0.000 0.000 0.240 153 S C 1.135 175.729 174.600 -0.009 0.000 0.981 153 S CA 0.410 58.605 58.200 -0.009 0.000 0.948 153 S CB -0.003 63.201 63.200 0.005 0.000 0.759 153 S HN 0.462 nan 8.310 nan 0.000 0.531 154 E N 1.071 121.268 120.200 -0.004 0.000 2.479 154 E HA 0.184 4.534 4.350 0.000 0.000 0.193 154 E C -0.115 176.479 176.600 -0.010 0.000 1.049 154 E CA 0.269 56.667 56.400 -0.003 0.000 0.870 154 E CB 0.390 30.093 29.700 0.006 0.000 0.944 154 E HN 0.448 nan 8.360 nan 0.000 0.492 155 T N 2.137 116.677 114.554 -0.022 0.000 2.907 155 T HA 0.402 4.752 4.350 0.000 0.000 0.292 155 T C -2.580 172.095 174.700 -0.042 0.000 1.043 155 T CA -1.345 60.738 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 0.272 nan 4.420 nan 0.000 0.284 156 P C -0.184 177.085 177.300 -0.051 0.000 1.258 156 P CA -0.474 62.603 63.100 -0.039 0.000 0.824 156 P CB 0.327 32.012 31.700 -0.025 0.000 1.038 157 T N -0.204 114.317 114.554 -0.055 0.000 2.946 157 T HA 0.184 4.534 4.350 0.000 0.000 0.311 157 T C 0.694 175.382 174.700 -0.021 0.000 1.063 157 T CA -0.333 61.732 62.100 -0.059 0.000 1.139 157 T CB -0.273 68.564 68.868 -0.052 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.892 123.463 120.570 0.001 0.000 2.371 158 I HA 0.170 4.340 4.170 0.000 0.000 0.290 158 I C 0.536 176.720 176.117 0.113 0.000 1.028 158 I CA -0.669 60.652 61.300 0.035 0.000 1.345 158 I CB 0.914 38.923 38.000 0.014 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.861 126.708 119.800 0.080 0.000 2.307 159 Q HA 0.385 4.725 4.340 0.000 0.000 0.262 159 Q C -0.598 175.472 176.000 0.116 0.000 0.961 159 Q CA -0.372 55.497 55.803 0.110 0.000 0.882 159 Q CB 2.146 30.920 28.738 0.060 0.000 1.264 159 Q HN 0.516 nan 8.270 nan 0.000 0.446 160 K N 0.878 121.399 120.400 0.202 0.000 3.309 160 K HA 0.280 4.600 4.320 0.000 0.000 0.187 160 K C -0.296 176.429 176.600 0.208 0.000 1.085 160 K CA -0.272 56.118 56.287 0.173 0.000 0.867 160 K CB 1.039 33.632 32.500 0.155 0.000 0.846 160 K HN 0.930 nan 8.250 nan 0.000 0.522 161 G N 1.004 109.884 108.800 0.133 0.000 2.912 161 G HA2 -0.287 3.674 3.960 0.000 0.000 0.246 161 G HA3 -0.287 3.674 3.960 0.000 0.000 0.246 161 G C 0.381 175.324 174.900 0.073 0.000 0.352 161 G CA 0.405 45.557 45.100 0.087 0.000 1.051 161 G HN 0.372 nan 8.290 nan 0.000 0.501 162 S N 0.213 115.892 115.700 -0.034 0.000 1.811 162 S HA -0.262 4.208 4.470 0.000 0.000 0.234 162 S C 0.796 175.202 174.600 -0.323 0.000 0.947 162 S CA 2.091 60.157 58.200 -0.223 0.000 1.485 162 S CB -1.250 61.733 63.200 -0.361 0.000 1.892 162 S HN 1.363 nan 8.310 nan 0.000 0.542 163 Y N 1.013 121.336 120.300 0.039 0.000 2.528 163 Y HA 0.644 5.194 4.550 0.000 0.000 0.335 163 Y C 0.522 176.431 175.900 0.014 0.000 1.093 163 Y CA -0.612 57.476 58.100 -0.021 0.000 1.134 163 Y CB 1.704 40.142 38.460 -0.036 0.000 1.253 163 Y HN -0.005 nan 8.280 nan 0.000 0.478 164 T N 2.936 117.522 114.554 0.053 0.000 2.841 164 T HA 0.502 4.852 4.350 0.000 0.000 0.285 164 T C -1.296 173.320 174.700 -0.140 0.000 0.991 164 T CA -0.684 61.446 62.100 0.050 0.000 0.966 164 T CB 0.271 69.147 68.868 0.012 0.000 0.962 164 T HN 0.208 nan 8.240 nan 0.000 0.438 165 F N 1.582 121.505 119.950 -0.044 0.000 2.450 165 F HA 0.566 5.093 4.527 0.000 0.000 0.332 165 F C 0.320 175.969 175.800 -0.252 0.000 1.093 165 F CA -1.157 56.773 58.000 -0.116 0.000 1.003 165 F CB 1.201 40.148 39.000 -0.089 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.681 124.412 119.914 -0.305 0.000 2.583 166 V HA 0.241 4.361 4.120 0.000 0.000 0.287 166 V C -1.995 173.583 176.094 -0.861 0.000 1.051 166 V CA -1.587 60.300 62.300 -0.688 0.000 1.010 166 V CB 0.938 32.043 31.823 -1.198 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.145 nan 4.420 nan 0.000 0.284 167 P C -0.923 176.152 177.300 -0.374 0.000 1.343 167 P CA -0.364 62.518 63.100 -0.364 0.000 0.826 167 P CB 0.251 31.839 31.700 -0.187 0.000 0.956 168 W N 4.062 125.386 121.300 0.041 0.000 2.237 168 W HA 0.462 5.122 4.660 0.000 0.000 0.335 168 W C 0.110 176.650 176.519 0.034 0.000 1.230 168 W CA -0.786 56.588 57.345 0.048 0.000 1.253 168 W CB 0.825 30.329 29.460 0.073 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.731 125.170 121.223 0.359 0.000 2.410 169 L HA 0.466 4.806 4.340 0.000 0.000 0.270 169 L C -0.979 175.992 176.870 0.169 0.000 0.983 169 L CA -1.073 53.886 54.840 0.200 0.000 0.822 169 L CB 1.321 43.472 42.059 0.154 0.000 1.285 169 L HN 0.364 nan 8.230 nan 0.000 0.409 170 L N 3.375 124.658 121.223 0.099 0.000 2.534 170 L HA 0.189 4.529 4.340 0.000 0.000 0.271 170 L C 1.202 178.110 176.870 0.063 0.000 1.178 170 L CA 1.031 55.896 54.840 0.041 0.000 0.907 170 L CB 0.989 43.057 42.059 0.015 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.166 120.896 115.700 0.049 0.000 2.356 171 S HA 0.199 4.669 4.470 0.000 0.000 0.219 171 S C 0.054 174.797 174.600 0.238 0.000 1.036 171 S CA 0.699 58.982 58.200 0.138 0.000 0.965 171 S CB -0.051 63.247 63.200 0.163 0.000 0.864 171 S HN 0.685 nan 8.310 nan 0.000 0.471 172 F N -0.196 119.759 119.950 0.008 0.000 2.725 172 F HA 0.609 5.136 4.527 0.000 0.000 0.311 172 F C -1.393 174.406 175.800 -0.002 0.000 1.121 172 F CA -1.191 56.812 58.000 0.006 0.000 0.978 172 F CB 0.909 39.914 39.000 0.008 0.000 1.274 172 F HN -0.057 nan 8.300 nan 0.000 0.440 173 K N 3.871 124.295 120.400 0.040 0.000 2.507 173 K HA 0.577 4.897 4.320 0.000 0.000 0.252 173 K C -1.708 174.979 176.600 0.146 0.000 0.943 173 K CA -0.757 55.490 56.287 -0.067 0.000 0.808 173 K CB 1.929 34.398 32.500 -0.051 0.000 1.142 173 K HN 1.018 nan 8.250 nan 0.000 0.426 174 R N 3.079 123.677 120.500 0.164 0.000 2.534 174 R HA 0.516 4.856 4.340 0.000 0.000 0.301 174 R C -0.352 176.015 176.300 0.111 0.000 0.961 174 R CA 0.469 56.690 56.100 0.201 0.000 0.871 174 R CB 1.516 32.008 30.300 0.319 0.000 1.170 174 R HN 0.951 nan 8.270 nan 0.000 0.446 175 G N 1.420 110.269 108.800 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 0.051 174.976 174.900 0.043 0.000 1.339 175 G CA 0.015 45.151 45.100 0.059 0.000 0.884 175 G HN 0.767 nan 8.290 nan 0.000 0.559 176 S N -1.691 114.033 115.700 0.040 0.000 2.733 176 S HA 0.595 5.065 4.470 0.000 0.000 0.247 176 S C 1.985 176.607 174.600 0.038 0.000 1.043 176 S CA 1.094 59.312 58.200 0.031 0.000 1.066 176 S CB 0.887 64.103 63.200 0.025 0.000 1.045 176 S HN 2.119 nan 8.310 nan 0.000 0.586 177 A N 1.458 124.317 122.820 0.065 0.000 2.016 177 A HA 0.494 4.814 4.320 0.000 0.000 0.217 177 A C 0.713 178.350 177.584 0.088 0.000 1.162 177 A CA 0.538 52.641 52.037 0.111 0.000 0.662 177 A CB -0.228 18.884 19.000 0.186 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.936 120.310 121.223 0.039 0.000 2.370 178 L HA 0.623 4.963 4.340 0.000 0.000 0.266 178 L C -0.495 176.331 176.870 -0.073 0.000 1.002 178 L CA -0.537 54.275 54.840 -0.048 0.000 0.818 178 L CB 2.192 44.205 42.059 -0.077 0.000 1.325 178 L HN 0.193 nan 8.230 nan 0.000 0.418 179 E N 0.627 120.765 120.200 -0.103 0.000 2.408 179 E HA 0.271 4.621 4.350 0.000 0.000 0.275 179 E C -1.611 174.926 176.600 -0.106 0.000 0.935 179 E CA -0.766 55.582 56.400 -0.087 0.000 0.775 179 E CB 2.961 32.626 29.700 -0.058 0.000 1.277 179 E HN 0.455 nan 8.360 nan 0.000 0.455 180 E N 2.300 122.450 120.200 -0.083 0.000 2.197 180 E HA 0.234 4.585 4.350 0.000 0.000 0.281 180 E C -1.261 175.316 176.600 -0.037 0.000 0.995 180 E CA -0.319 56.039 56.400 -0.069 0.000 0.808 180 E CB 1.169 30.841 29.700 -0.047 0.000 1.093 180 E HN 0.284 nan 8.360 nan 0.000 0.394 181 K N 4.339 124.723 120.400 -0.026 0.000 2.637 181 K HA 0.099 4.419 4.320 0.000 0.000 0.248 181 K C -1.055 175.545 176.600 -0.001 0.000 0.971 181 K CA -0.275 56.002 56.287 -0.017 0.000 0.858 181 K CB 0.762 33.243 32.500 -0.032 0.000 1.170 181 K HN 0.658 nan 8.250 nan 0.000 0.443 182 E N 3.225 123.428 120.200 0.004 0.000 2.228 182 E HA -0.353 3.997 4.350 0.000 0.000 0.213 182 E C -0.470 176.148 176.600 0.031 0.000 1.282 182 E CA 0.724 57.126 56.400 0.004 0.000 0.707 182 E CB -1.108 28.579 29.700 -0.021 0.000 1.150 182 E HN 0.900 nan 8.360 nan 0.000 0.362 183 N N -0.667 118.084 118.700 0.085 0.000 2.782 183 N HA -0.206 4.534 4.740 0.000 0.000 0.251 183 N C -0.718 174.951 175.510 0.266 0.000 1.101 183 N CA 1.774 54.944 53.050 0.199 0.000 0.764 183 N CB -0.174 38.400 38.487 0.144 0.000 1.122 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.040 120.523 120.400 0.139 0.000 2.480 184 K HA 0.568 4.888 4.320 0.000 0.000 0.258 184 K C -0.291 176.312 176.600 0.004 0.000 0.990 184 K CA -0.686 55.674 56.287 0.121 0.000 0.857 184 K CB 1.677 34.218 32.500 0.068 0.000 1.384 184 K HN -0.008 nan 8.250 nan 0.000 0.446 185 I N 2.625 123.159 120.570 -0.059 0.000 2.315 185 I HA 0.177 4.347 4.170 0.000 0.000 0.291 185 I C -0.766 175.251 176.117 -0.167 0.000 1.006 185 I CA -0.825 60.355 61.300 -0.200 0.000 1.265 185 I CB 0.925 38.682 38.000 -0.404 0.000 1.387 185 I HN 0.256 nan 8.210 nan 0.000 0.475 186 L N 8.602 129.734 121.223 -0.152 0.000 2.282 186 L HA 0.455 4.795 4.340 0.000 0.000 0.288 186 L C -0.391 176.380 176.870 -0.166 0.000 1.033 186 L CA -0.257 54.502 54.840 -0.136 0.000 0.807 186 L CB 1.513 43.517 42.059 -0.093 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.299 126.098 119.914 -0.191 0.000 2.530 187 V HA 0.332 4.452 4.120 0.000 0.000 0.282 187 V C 0.761 176.795 176.094 -0.099 0.000 1.048 187 V CA -0.395 61.783 62.300 -0.204 0.000 0.997 187 V CB 1.014 32.669 31.823 -0.280 0.000 0.987 187 V HN 0.777 nan 8.190 nan 0.000 0.477 188 K N 2.750 123.128 120.400 -0.037 0.000 2.402 188 K HA 0.376 4.696 4.320 0.000 0.000 0.204 188 K C 0.000 176.616 176.600 0.026 0.000 1.056 188 K CA 0.101 56.382 56.287 -0.010 0.000 1.069 188 K CB 1.201 33.698 32.500 -0.005 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.916 121.162 120.200 0.077 0.000 2.287 189 E HA 0.179 4.529 4.350 0.000 0.000 0.274 189 E C -1.238 175.452 176.600 0.150 0.000 0.896 189 E CA -0.248 56.210 56.400 0.095 0.000 0.788 189 E CB 1.911 31.671 29.700 0.100 0.000 1.244 189 E HN -0.145 nan 8.360 nan 0.000 0.408 190 T N 1.548 116.149 114.554 0.078 0.000 2.946 190 T HA 0.461 4.811 4.350 0.000 0.000 0.311 190 T C 0.335 175.074 174.700 0.066 0.000 1.063 190 T CA 0.503 62.646 62.100 0.072 0.000 1.139 190 T CB 0.802 69.677 68.868 0.011 0.000 0.994 190 T HN 0.717 nan 8.240 nan 0.000 0.547 191 G N 1.134 109.975 108.800 0.070 0.000 2.317 191 G HA2 0.368 4.328 3.960 0.000 0.000 0.293 191 G HA3 0.368 4.328 3.960 0.000 0.000 0.293 191 G C -2.251 172.545 174.900 -0.174 0.000 1.287 191 G CA -0.987 44.038 45.100 -0.126 0.000 0.850 191 G HN 0.483 nan 8.290 nan 0.000 0.515 192 Y N -0.130 120.105 120.300 -0.108 0.000 2.326 192 Y HA 0.734 5.284 4.550 0.000 0.000 0.337 192 Y C -0.117 175.686 175.900 -0.162 0.000 1.023 192 Y CA -0.297 57.809 58.100 0.010 0.000 1.143 192 Y CB 1.313 39.783 38.460 0.016 0.000 1.183 192 Y HN 0.371 nan 8.280 nan 0.000 0.485 193 F N 2.814 122.914 119.950 0.251 0.000 2.561 193 F HA 0.423 4.950 4.527 0.000 0.000 0.321 193 F C -0.837 175.133 175.800 0.284 0.000 1.065 193 F CA -1.478 56.651 58.000 0.215 0.000 0.934 193 F CB 1.315 40.383 39.000 0.114 0.000 1.215 193 F HN 0.258 nan 8.300 nan 0.000 0.471 194 F N 4.112 124.256 119.950 0.324 0.000 2.332 194 F HA 0.659 5.186 4.527 0.000 0.000 0.368 194 F C -0.861 175.109 175.800 0.283 0.000 1.110 194 F CA -1.026 57.126 58.000 0.253 0.000 1.087 194 F CB 0.165 39.278 39.000 0.188 0.000 1.235 194 F HN 0.235 nan 8.300 nan 0.000 0.470 195 I N 7.520 127.921 120.570 -0.281 0.000 2.437 195 I HA 0.381 4.551 4.170 0.000 0.000 0.298 195 I C -1.080 174.753 176.117 -0.474 0.000 0.984 195 I CA -1.065 60.080 61.300 -0.258 0.000 1.214 195 I CB 1.444 39.447 38.000 0.005 0.000 1.365 195 I HN 0.596 nan 8.210 nan 0.000 0.469 196 Y N 2.623 122.699 120.300 -0.374 0.000 2.562 196 Y HA 0.915 5.465 4.550 0.000 0.000 0.345 196 Y C -0.526 175.303 175.900 -0.117 0.000 1.045 196 Y CA -1.191 56.679 58.100 -0.383 0.000 1.028 196 Y CB 1.818 40.105 38.460 -0.289 0.000 1.297 196 Y HN 0.626 nan 8.280 nan 0.000 0.463 197 G N 1.749 110.425 108.800 -0.207 0.000 2.759 197 G HA2 0.489 4.449 3.960 0.000 0.000 0.297 197 G HA3 0.489 4.449 3.960 0.000 0.000 0.297 197 G C -2.575 172.119 174.900 -0.343 0.000 1.434 197 G CA -0.955 44.032 45.100 -0.188 0.000 0.980 197 G HN 0.890 nan 8.290 nan 0.000 0.531 198 Q N 0.753 120.216 119.800 -0.561 0.000 2.359 198 Q HA 0.737 5.077 4.340 0.000 0.000 0.274 198 Q C -1.766 173.946 176.000 -0.479 0.000 1.074 198 Q CA -0.728 54.797 55.803 -0.464 0.000 0.810 198 Q CB 2.926 31.343 28.738 -0.534 0.000 1.342 198 Q HN 0.481 nan 8.270 nan 0.000 0.427 199 V N 3.340 123.085 119.914 -0.281 0.000 2.789 199 V HA 0.453 4.573 4.120 0.000 0.000 0.311 199 V C -1.208 174.680 176.094 -0.344 0.000 1.073 199 V CA -0.913 61.150 62.300 -0.395 0.000 0.921 199 V CB 1.866 33.317 31.823 -0.621 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.890 125.905 121.223 -0.348 0.000 2.262 200 L HA 0.580 4.920 4.340 0.000 0.000 0.288 200 L C -1.091 175.592 176.870 -0.311 0.000 1.035 200 L CA -0.075 54.647 54.840 -0.198 0.000 0.820 200 L CB 0.374 42.390 42.059 -0.072 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.528 122.835 120.300 0.011 0.000 2.308 201 Y HA 0.435 4.985 4.550 0.000 0.000 0.329 201 Y C 1.343 177.243 175.900 -0.000 0.000 1.111 201 Y CA -0.024 58.075 58.100 -0.001 0.000 1.179 201 Y CB 1.509 39.966 38.460 -0.005 0.000 1.201 201 Y HN 0.672 nan 8.280 nan 0.000 0.483 202 T N -2.324 112.302 114.554 0.121 0.000 3.339 202 T HA 0.129 4.479 4.350 0.000 0.000 0.292 202 T C -0.393 174.351 174.700 0.072 0.000 1.012 202 T CA -0.563 61.582 62.100 0.074 0.000 0.937 202 T CB -0.164 68.724 68.868 0.034 0.000 1.164 202 T HN 0.516 nan 8.240 nan 0.000 0.509 203 D N 1.228 121.690 120.400 0.104 0.000 2.225 203 D HA 0.315 4.955 4.640 0.000 0.000 0.249 203 D C 0.717 177.043 176.300 0.043 0.000 1.052 203 D CA -0.399 53.643 54.000 0.070 0.000 0.909 203 D CB 2.027 42.878 40.800 0.084 0.000 1.186 203 D HN 0.036 nan 8.370 nan 0.000 0.431 204 K N 0.596 121.016 120.400 0.034 0.000 2.365 204 K HA 0.050 4.370 4.320 0.000 0.000 0.197 204 K C 0.342 176.963 176.600 0.035 0.000 1.042 204 K CA 0.233 56.539 56.287 0.031 0.000 0.987 204 K CB -0.024 32.494 32.500 0.030 0.000 0.779 204 K HN 0.347 nan 8.250 nan 0.000 0.484 205 T N 1.046 115.618 114.554 0.030 0.000 2.934 205 T HA -0.131 4.219 4.350 0.000 0.000 0.321 205 T C 0.918 175.645 174.700 0.045 0.000 1.080 205 T CA 0.611 62.744 62.100 0.054 0.000 1.132 205 T CB 0.159 69.036 68.868 0.015 0.000 1.039 205 T HN 0.401 nan 8.240 nan 0.000 0.543 206 Y N 1.357 121.633 120.300 -0.039 0.000 2.298 206 Y HA 0.166 4.716 4.550 0.000 0.000 0.287 206 Y C 0.630 176.496 175.900 -0.056 0.000 1.164 206 Y CA 0.521 58.597 58.100 -0.040 0.000 1.229 206 Y CB 0.065 38.503 38.460 -0.036 0.000 0.977 206 Y HN 0.606 nan 8.280 nan 0.000 0.538 207 A N 1.381 123.661 122.820 -0.900 0.000 2.465 207 A HA 0.650 4.970 4.320 0.000 0.000 0.292 207 A C -0.936 176.311 177.584 -0.562 0.000 1.041 207 A CA -0.927 50.629 52.037 -0.802 0.000 0.718 207 A CB 1.065 19.377 19.000 -1.147 0.000 1.266 207 A HN 0.198 nan 8.150 nan 0.000 0.403 208 M N 0.911 120.209 119.600 -0.503 0.000 2.777 208 M HA 0.900 5.380 4.480 0.000 0.000 0.307 208 M C 0.494 176.317 176.300 -0.795 0.000 1.228 208 M CA -0.072 54.823 55.300 -0.675 0.000 0.871 208 M CB 1.670 33.755 32.600 -0.858 0.000 1.721 208 M HN 1.663 nan 8.290 nan 0.000 0.487 209 G N 0.147 108.366 108.800 -0.968 0.000 2.337 209 G HA2 0.439 4.399 3.960 0.000 0.000 0.298 209 G HA3 0.439 4.399 3.960 0.000 0.000 0.298 209 G C -1.993 172.848 174.900 -0.099 0.000 1.335 209 G CA -0.793 43.995 45.100 -0.520 0.000 0.875 209 G HN 1.099 nan 8.290 nan 0.000 0.579 210 H N -2.085 116.989 119.070 0.007 0.000 2.960 210 H HA 0.842 5.398 4.556 0.000 0.000 0.338 210 H C -0.911 174.396 175.328 -0.034 0.000 1.261 210 H CA -1.304 54.748 56.048 0.006 0.000 1.136 210 H CB 1.555 31.338 29.762 0.036 0.000 1.875 210 H HN 0.563 nan 8.280 nan 0.000 0.550 211 L N 1.348 122.614 121.223 0.072 0.000 2.362 211 L HA 0.479 4.819 4.340 0.000 0.000 0.275 211 L C -0.749 176.126 176.870 0.008 0.000 0.998 211 L CA -0.848 54.000 54.840 0.013 0.000 0.820 211 L CB 2.132 44.180 42.059 -0.019 0.000 1.270 211 L HN 0.526 nan 8.230 nan 0.000 0.415 212 I N 3.187 123.785 120.570 0.047 0.000 2.307 212 I HA 0.252 4.422 4.170 0.000 0.000 0.287 212 I C -0.142 175.983 176.117 0.013 0.000 1.054 212 I CA -0.158 61.167 61.300 0.040 0.000 1.218 212 I CB 0.991 39.121 38.000 0.217 0.000 1.398 212 I HN 0.654 nan 8.210 nan 0.000 0.475 213 Q N 5.878 125.669 119.800 -0.016 0.000 2.248 213 Q HA 0.596 4.936 4.340 0.000 0.000 0.263 213 Q C -0.385 175.606 176.000 -0.014 0.000 1.007 213 Q CA -0.967 54.816 55.803 -0.034 0.000 0.877 213 Q CB 2.614 31.322 28.738 -0.050 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.033 121.508 120.500 -0.041 0.000 2.480 214 R HA 0.307 4.647 4.340 0.000 0.000 0.306 214 R C -1.193 175.082 176.300 -0.042 0.000 0.958 214 R CA -0.565 55.509 56.100 -0.044 0.000 0.861 214 R CB 0.926 31.188 30.300 -0.063 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.420 124.794 120.400 -0.043 0.000 2.300 215 K HA 0.199 4.519 4.320 0.000 0.000 0.264 215 K C -0.607 175.961 176.600 -0.053 0.000 1.083 215 K CA -0.476 55.786 56.287 -0.042 0.000 0.958 215 K CB 1.385 33.862 32.500 -0.039 0.000 1.318 215 K HN 0.392 nan 8.250 nan 0.000 0.448 216 K N 1.172 121.546 120.400 -0.043 0.000 2.489 216 K HA -0.058 4.262 4.320 0.000 0.000 0.278 216 K C 1.024 177.591 176.600 -0.056 0.000 1.000 216 K CA -0.191 56.070 56.287 -0.044 0.000 1.012 216 K CB 1.006 33.503 32.500 -0.005 0.000 0.903 216 K HN 0.251 nan 8.250 nan 0.000 0.485 217 V N 3.659 123.512 119.914 -0.101 0.000 2.878 217 V HA -0.063 4.057 4.120 0.000 0.000 0.250 217 V C 0.099 176.192 176.094 -0.001 0.000 1.075 217 V CA 0.941 63.178 62.300 -0.105 0.000 1.096 217 V CB -0.178 31.518 31.823 -0.211 0.000 0.724 217 V HN 0.652 nan 8.190 nan 0.000 0.467 218 H N -0.451 118.567 119.070 -0.088 0.000 2.504 218 H HA 0.615 5.171 4.556 0.000 0.000 0.322 218 H C -0.997 174.204 175.328 -0.211 0.000 1.055 218 H CA -0.760 55.184 56.048 -0.174 0.000 1.231 218 H CB 1.668 31.389 29.762 -0.069 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.977 124.722 119.914 -0.282 0.000 2.638 219 V HA 0.299 4.419 4.120 0.000 0.000 0.306 219 V C -0.825 174.989 176.094 -0.466 0.000 1.052 219 V CA -0.814 61.353 62.300 -0.221 0.000 0.885 219 V CB 1.393 33.151 31.823 -0.107 0.000 0.999 219 V HN 0.547 nan 8.190 nan 0.000 0.424 220 F N 2.003 121.959 119.950 0.010 0.000 2.508 220 F HA 0.780 5.307 4.527 0.000 0.000 0.325 220 F C 1.181 176.981 175.800 -0.000 0.000 1.090 220 F CA 0.431 58.430 58.000 -0.002 0.000 0.945 220 F CB 1.827 40.823 39.000 -0.005 0.000 1.156 220 F HN 0.841 nan 8.300 nan 0.000 0.463 221 G N 2.384 111.285 108.800 0.168 0.000 2.652 221 G HA2 -0.393 3.567 3.960 0.000 0.000 0.318 221 G HA3 -0.393 3.567 3.960 0.000 0.000 0.318 221 G C 0.555 175.493 174.900 0.065 0.000 1.295 221 G CA 0.775 45.934 45.100 0.098 0.000 0.999 221 G HN 0.890 nan 8.290 nan 0.000 0.548 222 D N 1.631 122.066 120.400 0.058 0.000 2.352 222 D HA 0.164 4.804 4.640 0.000 0.000 0.236 222 D C 0.720 177.047 176.300 0.044 0.000 1.148 222 D CA 0.490 54.514 54.000 0.040 0.000 0.844 222 D CB -0.306 40.513 40.800 0.031 0.000 0.933 222 D HN 0.678 nan 8.370 nan 0.000 0.507 223 E N 0.165 120.403 120.200 0.064 0.000 2.422 223 E HA 0.181 4.531 4.350 0.000 0.000 0.260 223 E C -0.095 176.528 176.600 0.038 0.000 1.108 223 E CA -0.211 56.227 56.400 0.064 0.000 0.943 223 E CB 1.080 30.843 29.700 0.105 0.000 0.961 223 E HN 0.263 nan 8.360 nan 0.000 0.443 224 L N 1.944 123.185 121.223 0.030 0.000 2.289 224 L HA 0.069 4.409 4.340 0.000 0.000 0.285 224 L C 1.443 178.320 176.870 0.011 0.000 1.049 224 L CA -0.192 54.658 54.840 0.017 0.000 0.804 224 L CB 1.432 43.499 42.059 0.013 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.741 118.442 115.700 0.001 0.000 2.453 225 S HA -0.017 4.453 4.470 0.000 0.000 0.231 225 S C 0.314 174.906 174.600 -0.013 0.000 1.005 225 S CA 0.169 58.365 58.200 -0.008 0.000 0.949 225 S CB -0.061 63.129 63.200 -0.016 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.192 123.407 121.223 -0.012 0.000 2.298 226 L HA 0.634 4.974 4.340 0.000 0.000 0.284 226 L C -1.136 175.720 176.870 -0.023 0.000 1.013 226 L CA -0.551 54.276 54.840 -0.021 0.000 0.824 226 L CB 1.791 43.836 42.059 -0.022 0.000 1.221 226 L HN 0.018 nan 8.230 nan 0.000 0.418 227 V N 3.388 123.280 119.914 -0.036 0.000 2.555 227 V HA 0.484 4.604 4.120 0.000 0.000 0.302 227 V C -0.021 176.029 176.094 -0.074 0.000 1.038 227 V CA -0.607 61.664 62.300 -0.049 0.000 0.887 227 V CB 2.130 33.921 31.823 -0.052 0.000 0.991 227 V HN 0.758 nan 8.190 nan 0.000 0.434 228 T N 6.182 120.688 114.554 -0.079 0.000 2.727 228 T HA 0.385 4.735 4.350 0.000 0.000 0.298 228 T C 1.202 175.788 174.700 -0.190 0.000 0.942 228 T CA -0.184 61.856 62.100 -0.100 0.000 0.997 228 T CB 0.706 69.537 68.868 -0.062 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.367 123.409 121.223 -0.302 0.000 2.068 229 L HA 0.250 4.590 4.340 0.000 0.000 0.204 229 L C -0.117 176.154 176.870 -0.998 0.000 1.076 229 L CA 1.180 55.584 54.840 -0.726 0.000 0.753 229 L CB 0.015 41.532 42.059 -0.905 0.000 0.910 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.053 118.890 119.950 -0.012 0.000 2.619 230 F HA 0.500 5.027 4.527 0.000 0.000 0.308 230 F C -0.259 175.509 175.800 -0.053 0.000 1.097 230 F CA -1.032 56.953 58.000 -0.025 0.000 0.953 230 F CB 1.468 40.452 39.000 -0.027 0.000 1.287 230 F HN -0.147 nan 8.300 nan 0.000 0.446 231 R N 0.908 121.469 120.500 0.103 0.000 2.574 231 R HA 0.807 5.147 4.340 0.000 0.000 0.288 231 R C -2.007 174.228 176.300 -0.107 0.000 1.004 231 R CA -0.513 55.565 56.100 -0.037 0.000 0.895 231 R CB 1.418 31.689 30.300 -0.048 0.000 1.191 231 R HN 0.798 nan 8.270 nan 0.000 0.444 232 c N 4.749 123.169 118.600 -0.300 0.000 2.358 232 c HA 0.789 5.359 4.570 0.000 0.000 0.342 232 c C -0.115 173.796 174.090 -0.298 0.000 1.234 232 c CA -0.504 55.637 56.329 -0.313 0.000 1.969 232 c CB 0.337 42.531 42.510 -0.527 0.000 2.346 232 c HN 0.910 nan 8.230 nan 0.000 0.525 233 I N 5.068 125.522 120.570 -0.193 0.000 2.680 233 I HA 0.413 4.583 4.170 0.000 0.000 0.291 233 I C -1.760 174.255 176.117 -0.169 0.000 1.244 233 I CA -0.144 61.027 61.300 -0.216 0.000 1.042 233 I CB 1.779 39.665 38.000 -0.189 0.000 1.277 233 I HN 0.570 nan 8.210 nan 0.000 0.423 234 Q N 5.586 125.254 119.800 -0.220 0.000 2.347 234 Q HA 0.437 4.777 4.340 0.000 0.000 0.271 234 Q C -1.298 174.588 176.000 -0.190 0.000 1.064 234 Q CA -0.859 54.852 55.803 -0.153 0.000 0.800 234 Q CB 2.663 31.349 28.738 -0.087 0.000 1.304 234 Q HN 0.613 nan 8.270 nan 0.000 0.438 235 N N 2.272 120.895 118.700 -0.128 0.000 2.513 235 N HA 0.287 5.027 4.740 0.000 0.000 0.268 235 N C -0.319 175.143 175.510 -0.079 0.000 1.180 235 N CA 0.222 53.200 53.050 -0.120 0.000 0.948 235 N CB 0.709 39.165 38.487 -0.051 0.000 1.083 235 N HN 0.392 nan 8.380 nan 0.000 0.455 236 M N 2.360 121.914 119.600 -0.075 0.000 2.578 236 M HA 0.503 4.983 4.480 0.000 0.000 0.321 236 M C -1.980 174.323 176.300 0.006 0.000 1.182 236 M CA -1.971 53.311 55.300 -0.029 0.000 0.965 236 M CB 1.117 33.695 32.600 -0.036 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.364 nan 4.420 nan 0.000 0.297 237 P C -0.428 176.888 177.300 0.027 0.000 1.307 237 P CA -0.233 62.880 63.100 0.023 0.000 0.773 237 P CB 1.330 33.042 31.700 0.021 0.000 1.265 238 E N -1.221 118.995 120.200 0.026 0.000 2.472 238 E HA 0.078 4.428 4.350 0.000 0.000 0.196 238 E C -0.173 176.440 176.600 0.021 0.000 1.033 238 E CA 0.403 56.818 56.400 0.025 0.000 0.886 238 E CB 0.260 29.973 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.092 113.474 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 0.000 0.000 0.291 239 T C 0.058 174.771 174.700 0.021 0.000 0.990 239 T CA -0.832 61.280 62.100 0.019 0.000 0.976 239 T CB 1.170 70.048 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.599 121.835 121.223 0.021 0.000 3.664 240 L HA -0.095 4.245 4.340 0.000 0.000 0.560 240 L C -2.439 174.448 176.870 0.029 0.000 1.285 240 L CA -0.597 54.257 54.840 0.023 0.000 0.864 240 L CB -1.500 40.572 42.059 0.021 0.000 1.512 240 L HN 0.518 nan 8.230 nan 0.000 0.853 241 P HA 0.224 nan 4.420 nan 0.000 0.271 241 P C -0.429 176.901 177.300 0.050 0.000 1.226 241 P CA 0.161 63.286 63.100 0.041 0.000 0.765 241 P CB 0.584 32.311 31.700 0.045 0.000 0.835 242 N N 2.266 120.999 118.700 0.055 0.000 2.751 242 N HA 0.214 4.954 4.740 0.000 0.000 0.234 242 N C -1.332 174.222 175.510 0.073 0.000 1.403 242 N CA -0.470 52.616 53.050 0.060 0.000 0.747 242 N CB 0.255 38.769 38.487 0.045 0.000 1.326 242 N HN 0.193 nan 8.380 nan 0.000 0.532 243 N N 0.485 119.249 118.700 0.107 0.000 2.354 243 N HA 0.361 5.101 4.740 0.000 0.000 0.287 243 N C -0.647 174.970 175.510 0.177 0.000 1.016 243 N CA -0.364 52.758 53.050 0.121 0.000 0.871 243 N CB 1.729 40.277 38.487 0.102 0.000 1.299 243 N HN 0.416 nan 8.380 nan 0.000 0.482 244 S N 0.297 116.082 115.700 0.142 0.000 2.672 244 S HA 0.597 5.067 4.470 0.000 0.000 0.276 244 S C -0.193 174.530 174.600 0.205 0.000 1.207 244 S CA -0.559 57.730 58.200 0.148 0.000 1.002 244 S CB 1.449 64.718 63.200 0.114 0.000 0.998 244 S HN 0.555 nan 8.310 nan 0.000 0.542 245 c N 2.328 121.077 118.600 0.249 0.000 2.505 245 c HA 0.650 5.221 4.570 0.000 0.000 0.342 245 c C -1.480 172.798 174.090 0.314 0.000 1.121 245 c CA -0.580 55.917 56.329 0.279 0.000 1.306 245 c CB -0.075 42.651 42.510 0.359 0.000 1.897 245 c HN 0.910 nan 8.230 nan 0.000 0.446 246 Y N 3.757 124.130 120.300 0.123 0.000 2.429 246 Y HA 0.771 5.321 4.550 0.000 0.000 0.342 246 Y C -0.170 175.784 175.900 0.090 0.000 1.004 246 Y CA -0.071 58.099 58.100 0.117 0.000 1.075 246 Y CB 1.747 40.276 38.460 0.115 0.000 1.214 246 Y HN 0.625 nan 8.280 nan 0.000 0.455 247 S N 3.660 119.176 115.700 -0.307 0.000 2.535 247 S HA 0.908 5.378 4.470 0.000 0.000 0.272 247 S C -1.825 172.475 174.600 -0.500 0.000 1.149 247 S CA 0.023 58.106 58.200 -0.194 0.000 0.888 247 S CB 0.806 63.957 63.200 -0.082 0.000 1.110 247 S HN 1.285 nan 8.310 nan 0.000 0.463 248 A N 2.214 124.775 122.820 -0.431 0.000 2.604 248 A HA 0.982 5.302 4.320 0.000 0.000 0.295 248 A C -0.119 176.953 177.584 -0.854 0.000 1.067 248 A CA -0.130 51.493 52.037 -0.690 0.000 0.683 248 A CB 1.170 19.918 19.000 -0.420 0.000 1.281 248 A HN 1.592 nan 8.150 nan 0.000 0.407 249 G N -0.422 107.615 108.800 -1.273 0.000 2.606 249 G HA2 0.589 4.549 3.960 0.000 0.000 0.300 249 G HA3 0.589 4.549 3.960 0.000 0.000 0.300 249 G C -1.521 173.354 174.900 -0.042 0.000 1.360 249 G CA -0.588 44.122 45.100 -0.649 0.000 0.783 249 G HN 0.778 nan 8.290 nan 0.000 0.484 250 I N 0.629 121.419 120.570 0.367 0.000 2.460 250 I HA 0.677 4.847 4.170 0.000 0.000 0.298 250 I C 0.349 176.747 176.117 0.469 0.000 0.989 250 I CA -0.700 60.856 61.300 0.427 0.000 1.173 250 I CB 1.888 40.096 38.000 0.347 0.000 1.338 250 I HN 0.735 nan 8.210 nan 0.000 0.456 251 A N 4.699 127.778 122.820 0.431 0.000 2.572 251 A HA 0.679 4.999 4.320 0.000 0.000 0.295 251 A C -1.173 176.624 177.584 0.356 0.000 1.072 251 A CA -0.761 51.473 52.037 0.328 0.000 0.691 251 A CB 1.832 20.957 19.000 0.207 0.000 1.291 251 A HN 0.607 nan 8.150 nan 0.000 0.404 252 K N 1.474 122.022 120.400 0.247 0.000 2.248 252 K HA 0.684 5.004 4.320 0.000 0.000 0.281 252 K C -1.408 175.219 176.600 0.046 0.000 1.054 252 K CA 0.067 56.391 56.287 0.062 0.000 0.903 252 K CB 0.232 32.690 32.500 -0.069 0.000 1.077 252 K HN 0.560 nan 8.250 nan 0.000 0.474 253 L N 2.865 124.139 121.223 0.085 0.000 2.346 253 L HA 0.508 4.848 4.340 0.000 0.000 0.274 253 L C -0.334 176.533 176.870 -0.006 0.000 1.007 253 L CA -1.189 53.647 54.840 -0.006 0.000 0.818 253 L CB 2.018 43.965 42.059 -0.187 0.000 1.284 253 L HN 0.660 nan 8.230 nan 0.000 0.424 254 E N 1.210 121.369 120.200 -0.069 0.000 2.214 254 E HA 0.131 4.481 4.350 0.000 0.000 0.274 254 E C -0.635 175.894 176.600 -0.118 0.000 0.977 254 E CA -0.565 55.785 56.400 -0.085 0.000 0.827 254 E CB 1.399 31.020 29.700 -0.131 0.000 1.130 254 E HN 0.443 nan 8.360 nan 0.000 0.394 255 E N 2.283 122.430 120.200 -0.089 0.000 2.491 255 E HA 0.078 4.428 4.350 0.000 0.000 0.250 255 E C 0.228 176.743 176.600 -0.142 0.000 1.061 255 E CA 1.124 57.474 56.400 -0.084 0.000 0.942 255 E CB -0.361 29.313 29.700 -0.042 0.000 0.957 255 E HN 0.784 nan 8.360 nan 0.000 0.480 256 G N 4.276 112.997 108.800 -0.131 0.000 2.336 256 G HA2 -0.178 3.782 3.960 0.000 0.000 0.194 256 G HA3 -0.178 3.782 3.960 0.000 0.000 0.194 256 G C -0.128 174.688 174.900 -0.139 0.000 0.999 256 G CA -0.105 44.914 45.100 -0.135 0.000 0.669 256 G HN 0.602 nan 8.290 nan 0.000 0.482 257 D N 1.340 121.646 120.400 -0.156 0.000 2.357 257 D HA 0.522 5.162 4.640 0.000 0.000 0.242 257 D C 0.464 176.684 176.300 -0.133 0.000 1.153 257 D CA 0.451 54.368 54.000 -0.139 0.000 0.918 257 D CB 0.824 41.536 40.800 -0.146 0.000 1.181 257 D HN 0.532 nan 8.370 nan 0.000 0.435 258 E N 0.179 120.317 120.200 -0.103 0.000 2.266 258 E HA 0.467 4.817 4.350 0.000 0.000 0.268 258 E C -0.664 175.902 176.600 -0.058 0.000 0.879 258 E CA -0.679 55.669 56.400 -0.086 0.000 0.762 258 E CB 2.086 31.753 29.700 -0.055 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.784 123.981 121.223 -0.044 0.000 2.317 259 L HA 0.438 4.778 4.340 0.000 0.000 0.281 259 L C -0.295 176.694 176.870 0.198 0.000 1.024 259 L CA -0.633 54.239 54.840 0.054 0.000 0.810 259 L CB 1.358 43.422 42.059 0.008 0.000 1.240 259 L HN 0.554 nan 8.230 nan 0.000 0.427 260 Q N 3.191 123.113 119.800 0.202 0.000 2.379 260 Q HA 0.632 4.972 4.340 0.000 0.000 0.278 260 Q C -1.561 174.397 176.000 -0.070 0.000 1.068 260 Q CA -0.875 55.038 55.803 0.183 0.000 0.816 260 Q CB 3.009 31.864 28.738 0.196 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.900 122.963 121.223 -0.266 0.000 2.298 261 L HA 0.877 5.217 4.340 0.000 0.000 0.284 261 L C -1.362 175.358 176.870 -0.250 0.000 1.013 261 L CA -0.518 54.058 54.840 -0.439 0.000 0.824 261 L CB 1.248 42.795 42.059 -0.853 0.000 1.221 261 L HN 0.922 nan 8.230 nan 0.000 0.418 262 A N 6.344 128.977 122.820 -0.312 0.000 2.355 262 A HA 0.699 5.019 4.320 0.000 0.000 0.317 262 A C -0.774 176.657 177.584 -0.255 0.000 1.094 262 A CA -0.576 51.103 52.037 -0.596 0.000 0.764 262 A CB 1.063 19.591 19.000 -0.787 0.000 1.230 262 A HN 0.716 nan 8.150 nan 0.000 0.448 263 I N 4.106 124.534 120.570 -0.237 0.000 2.306 263 I HA 0.272 4.442 4.170 0.000 0.000 0.288 263 I C -1.898 174.251 176.117 0.054 0.000 1.036 263 I CA -1.946 59.355 61.300 0.001 0.000 1.221 263 I CB 1.875 39.906 38.000 0.053 0.000 1.385 263 I HN 0.442 nan 8.210 nan 0.000 0.472 264 P HA 0.115 nan 4.420 nan 0.000 0.231 264 P C -0.608 176.606 177.300 -0.144 0.000 1.756 264 P CA 0.132 63.201 63.100 -0.052 0.000 0.990 264 P CB -0.108 31.586 31.700 -0.009 0.000 1.973 265 R N 0.769 121.209 120.500 -0.101 0.000 2.561 265 R HA 0.279 4.619 4.340 0.000 0.000 0.266 265 R C -0.430 175.843 176.300 -0.045 0.000 1.091 265 R CA -0.750 55.305 56.100 -0.075 0.000 0.927 265 R CB 1.763 32.038 30.300 -0.042 0.000 1.240 265 R HN 0.236 nan 8.270 nan 0.000 0.449 266 E N 2.178 122.352 120.200 -0.043 0.000 2.344 266 E HA -0.003 4.347 4.350 0.000 0.000 0.270 266 E C -0.038 176.564 176.600 0.003 0.000 1.021 266 E CA -0.051 56.340 56.400 -0.014 0.000 0.887 266 E CB 0.424 30.113 29.700 -0.018 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.549 120.259 118.700 0.016 0.000 2.688 267 N HA -0.217 4.523 4.740 0.000 0.000 0.258 267 N C -1.143 174.376 175.510 0.016 0.000 1.016 267 N CA 0.547 53.606 53.050 0.015 0.000 0.747 267 N CB -0.578 37.916 38.487 0.011 0.000 0.895 267 N HN 0.562 nan 8.380 nan 0.000 0.543 268 A N 1.356 124.189 122.820 0.022 0.000 2.498 268 A HA 0.132 4.452 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 0.248 52.311 52.037 0.042 0.000 0.766 268 A CB 0.389 19.432 19.000 0.071 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.630 121.463 119.800 0.055 0.000 2.465 269 Q HA 0.423 4.763 4.340 0.000 0.000 0.237 269 Q C -0.189 175.828 176.000 0.029 0.000 1.051 269 Q CA 0.169 55.992 55.803 0.034 0.000 0.874 269 Q CB 0.429 29.190 28.738 0.038 0.000 1.207 269 Q HN 0.724 nan 8.270 nan 0.000 0.508 270 I N -2.374 118.172 120.570 -0.039 0.000 3.170 270 I HA 0.692 4.862 4.170 0.000 0.000 0.312 270 I C -0.114 175.940 176.117 -0.105 0.000 1.085 270 I CA -1.145 60.080 61.300 -0.125 0.000 0.999 270 I CB 2.135 39.984 38.000 -0.251 0.000 1.233 270 I HN 0.121 nan 8.210 nan 0.000 0.467 271 S N 1.325 116.949 115.700 -0.126 0.000 2.525 271 S HA 0.574 5.044 4.470 0.000 0.000 0.290 271 S C 0.018 174.568 174.600 -0.084 0.000 1.152 271 S CA -0.789 57.366 58.200 -0.075 0.000 1.072 271 S CB 0.911 64.084 63.200 -0.045 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.214 124.404 121.223 -0.055 0.000 2.928 272 L HA 0.356 4.696 4.340 0.000 0.000 0.246 272 L C -0.332 176.542 176.870 0.007 0.000 1.239 272 L CA -0.260 54.549 54.840 -0.052 0.000 1.035 272 L CB 0.005 42.024 42.059 -0.068 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.746 121.164 120.400 0.030 0.000 2.308 273 D HA 0.103 4.743 4.640 0.000 0.000 0.251 273 D C 1.245 177.620 176.300 0.125 0.000 1.127 273 D CA 0.123 54.163 54.000 0.066 0.000 0.876 273 D CB 2.265 43.102 40.800 0.061 0.000 1.176 273 D HN 0.173 nan 8.370 nan 0.000 0.446 274 G N 1.769 110.653 108.800 0.142 0.000 2.586 274 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 274 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 274 G C 0.834 175.881 174.900 0.246 0.000 1.128 274 G CA 0.298 45.522 45.100 0.208 0.000 0.774 274 G HN 0.501 nan 8.290 nan 0.000 0.543 275 D N -0.791 119.731 120.400 0.203 0.000 2.369 275 D HA 0.091 4.731 4.640 0.000 0.000 0.211 275 D C 1.451 177.949 176.300 0.330 0.000 1.077 275 D CA -0.081 54.039 54.000 0.200 0.000 0.842 275 D CB 0.388 41.257 40.800 0.114 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.587 119.529 119.914 0.338 0.000 3.480 276 V HA 0.187 4.307 4.120 0.000 0.000 0.263 276 V C -0.230 175.949 176.094 0.143 0.000 1.442 276 V CA 0.748 63.206 62.300 0.265 0.000 1.053 276 V CB 0.966 32.867 31.823 0.130 0.000 0.846 276 V HN 0.125 nan 8.190 nan 0.000 0.440 277 T N 2.981 117.652 114.554 0.194 0.000 2.963 277 T HA 0.602 4.952 4.350 0.000 0.000 0.328 277 T C -0.963 173.941 174.700 0.341 0.000 1.048 277 T CA -0.184 61.947 62.100 0.052 0.000 1.033 277 T CB 0.437 69.295 68.868 -0.017 0.000 1.010 277 T HN 0.323 nan 8.240 nan 0.000 0.469 278 F N 1.093 121.209 119.950 0.277 0.000 2.664 278 F HA 0.934 5.461 4.527 0.000 0.000 0.317 278 F C -1.716 174.081 175.800 -0.004 0.000 1.108 278 F CA -2.012 56.115 58.000 0.213 0.000 0.957 278 F CB 1.403 40.518 39.000 0.191 0.000 1.365 278 F HN 0.320 nan 8.300 nan 0.000 0.475 279 F N 0.663 120.388 119.950 -0.374 0.000 2.605 279 F HA 0.821 5.348 4.527 0.000 0.000 0.320 279 F C -0.778 174.598 175.800 -0.708 0.000 1.159 279 F CA -1.115 56.464 58.000 -0.701 0.000 0.999 279 F CB 1.806 40.062 39.000 -1.238 0.000 1.258 279 F HN 0.996 nan 8.300 nan 0.000 0.464 280 G N 2.443 110.503 108.800 -1.234 0.000 2.677 280 G HA2 0.834 4.795 3.960 0.000 0.000 0.291 280 G HA3 0.834 4.795 3.960 0.000 0.000 0.291 280 G C -2.387 171.814 174.900 -1.165 0.000 1.435 280 G CA -0.371 43.974 45.100 -1.259 0.000 0.826 280 G HN 1.153 nan 8.290 nan 0.000 0.491 281 A N -0.494 122.003 122.820 -0.539 0.000 2.475 281 A HA 0.846 5.166 4.320 0.000 0.000 0.301 281 A C -1.679 176.008 177.584 0.172 0.000 1.059 281 A CA -0.633 51.313 52.037 -0.152 0.000 0.710 281 A CB 2.092 20.950 19.000 -0.237 0.000 1.288 281 A HN 1.769 nan 8.150 nan 0.000 0.408 282 L N 0.903 122.356 121.223 0.382 0.000 2.410 282 L HA 0.638 4.978 4.340 0.000 0.000 0.270 282 L C -0.339 176.719 176.870 0.313 0.000 0.983 282 L CA -0.360 54.697 54.840 0.362 0.000 0.822 282 L CB 1.785 44.090 42.059 0.409 0.000 1.285 282 L HN 0.701 nan 8.230 nan 0.000 0.409 283 K N 5.175 125.647 120.400 0.120 0.000 2.258 283 K HA 0.504 4.824 4.320 0.000 0.000 0.284 283 K C -0.998 175.503 176.600 -0.166 0.000 1.051 283 K CA -0.475 55.623 56.287 -0.314 0.000 0.923 283 K CB 0.569 32.801 32.500 -0.446 0.000 1.046 283 K HN 0.749 nan 8.250 nan 0.000 0.474 284 L N 5.220 126.345 121.223 -0.162 0.000 2.417 284 L HA 0.221 4.561 4.340 0.000 0.000 0.268 284 L C 0.617 177.447 176.870 -0.067 0.000 1.158 284 L CA -0.654 54.155 54.840 -0.051 0.000 0.819 284 L CB 0.462 42.532 42.059 0.018 0.000 1.112 284 L HN 0.593 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.202 121.223 -0.035 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502