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_b DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 -0.000 0.000 1.182 142 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 143 T N 3.520 118.075 114.554 0.003 0.000 2.907 143 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 143 T C -0.702 174.003 174.700 0.008 0.000 1.043 143 T CA -0.531 61.573 62.100 0.008 0.000 1.003 143 T CB 2.410 71.288 68.868 0.017 0.000 1.084 143 T HN 0.683 nan 8.240 nan 0.000 0.483 144 Q N 2.349 122.158 119.800 0.016 0.000 2.421 144 Q HA 0.233 4.573 4.340 -0.000 0.000 0.242 144 Q C -0.714 175.318 176.000 0.053 0.000 1.024 144 Q CA -0.675 55.139 55.803 0.019 0.000 0.891 144 Q CB 0.620 29.371 28.738 0.022 0.000 1.222 144 Q HN 0.511 nan 8.270 nan 0.000 0.483 145 D N 1.718 122.146 120.400 0.047 0.000 2.357 145 D HA 0.255 4.895 4.640 -0.000 0.000 0.242 145 D C -0.118 176.255 176.300 0.120 0.000 1.153 145 D CA 0.046 54.096 54.000 0.083 0.000 0.918 145 D CB 0.821 41.665 40.800 0.073 0.000 1.181 145 D HN 0.609 nan 8.370 nan 0.000 0.435 146 C N -0.056 119.323 119.300 0.131 0.000 3.289 146 C HA 0.752 5.211 4.460 -0.000 0.000 0.354 146 C C -1.246 173.694 174.990 -0.084 0.000 1.201 146 C CA -1.169 57.917 59.018 0.113 0.000 1.199 146 C CB 0.050 27.925 27.740 0.225 0.000 1.511 146 C HN 0.681 nan 8.230 nan 0.000 0.506 147 L N 1.406 122.478 121.223 -0.252 0.000 2.422 147 L HA 0.799 5.139 4.340 -0.000 0.000 0.264 147 L C -0.951 175.548 176.870 -0.618 0.000 0.984 147 L CA -0.068 54.450 54.840 -0.536 0.000 0.819 147 L CB 2.003 43.850 42.059 -0.353 0.000 1.330 147 L HN 1.039 nan 8.230 nan 0.000 0.410 148 Q N 3.811 123.130 119.800 -0.801 0.000 2.372 148 Q HA 0.697 5.037 4.340 -0.000 0.000 0.273 148 Q C -2.108 173.692 176.000 -0.334 0.000 1.078 148 Q CA -0.711 54.801 55.803 -0.484 0.000 0.806 148 Q CB 2.389 30.980 28.738 -0.246 0.000 1.332 148 Q HN 0.723 nan 8.270 nan 0.000 0.435 149 L N 4.440 125.491 121.223 -0.287 0.000 2.370 149 L HA 0.701 5.041 4.340 -0.000 0.000 0.266 149 L C -0.449 176.465 176.870 0.073 0.000 1.002 149 L CA -1.063 53.683 54.840 -0.156 0.000 0.818 149 L CB 1.990 43.808 42.059 -0.402 0.000 1.325 149 L HN 0.674 nan 8.230 nan 0.000 0.418 150 I N -0.832 119.931 120.570 0.321 0.000 2.828 150 I HA 0.821 4.991 4.170 -0.000 0.000 0.302 150 I C 0.036 176.491 176.117 0.563 0.000 1.101 150 I CA -0.999 60.583 61.300 0.471 0.000 1.031 150 I CB 2.063 40.244 38.000 0.301 0.000 1.231 150 I HN 0.622 nan 8.210 nan 0.000 0.427 151 A N 2.540 125.629 122.820 0.448 0.000 2.540 151 A HA 0.099 4.419 4.320 -0.000 0.000 0.239 151 A C -0.261 177.373 177.584 0.084 0.000 1.061 151 A CA 0.284 52.387 52.037 0.110 0.000 0.758 151 A CB -0.129 18.860 19.000 -0.019 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.706 122.109 120.400 0.005 0.000 2.467 152 D HA 0.289 4.929 4.640 -0.000 0.000 0.220 152 D C 1.216 177.507 176.300 -0.016 0.000 1.103 152 D CA 0.335 54.346 54.000 0.018 0.000 0.886 152 D CB 0.314 41.127 40.800 0.021 0.000 1.025 152 D HN 0.382 nan 8.370 nan 0.000 0.514 153 S N 2.642 118.343 115.700 0.001 0.000 2.537 153 S HA -0.118 4.351 4.470 -0.000 0.000 0.240 153 S C 1.126 175.721 174.600 -0.009 0.000 0.981 153 S CA 0.400 58.595 58.200 -0.009 0.000 0.948 153 S CB 0.004 63.207 63.200 0.006 0.000 0.759 153 S HN 0.464 nan 8.310 nan 0.000 0.531 154 E N 1.084 121.282 120.200 -0.003 0.000 2.479 154 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 154 E C -0.133 176.460 176.600 -0.010 0.000 1.049 154 E CA 0.267 56.666 56.400 -0.002 0.000 0.870 154 E CB 0.390 30.094 29.700 0.006 0.000 0.944 154 E HN 0.443 nan 8.360 nan 0.000 0.492 155 T N 2.193 116.734 114.554 -0.022 0.000 2.907 155 T HA 0.396 4.746 4.350 -0.000 0.000 0.292 155 T C -2.589 172.086 174.700 -0.042 0.000 1.043 155 T CA -1.348 60.734 62.100 -0.029 0.000 1.003 155 T CB 2.682 71.530 68.868 -0.033 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.266 nan 4.420 nan 0.000 0.281 156 P C -0.150 177.120 177.300 -0.051 0.000 1.249 156 P CA -0.465 62.611 63.100 -0.039 0.000 0.810 156 P CB 0.318 32.004 31.700 -0.024 0.000 1.008 157 T N -0.125 114.397 114.554 -0.054 0.000 2.946 157 T HA 0.183 4.533 4.350 -0.000 0.000 0.311 157 T C 0.699 175.387 174.700 -0.020 0.000 1.063 157 T CA -0.340 61.725 62.100 -0.059 0.000 1.139 157 T CB -0.265 68.572 68.868 -0.051 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.876 123.448 120.570 0.003 0.000 2.371 158 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 158 I C 0.539 176.726 176.117 0.117 0.000 1.028 158 I CA -0.654 60.670 61.300 0.040 0.000 1.345 158 I CB 0.900 38.913 38.000 0.022 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.839 126.689 119.800 0.083 0.000 2.307 159 Q HA 0.391 4.731 4.340 -0.000 0.000 0.262 159 Q C -0.603 175.468 176.000 0.117 0.000 0.961 159 Q CA -0.392 55.478 55.803 0.112 0.000 0.882 159 Q CB 2.191 30.966 28.738 0.061 0.000 1.264 159 Q HN 0.519 nan 8.270 nan 0.000 0.446 160 K N 0.838 121.359 120.400 0.201 0.000 3.278 160 K HA 0.280 4.600 4.320 -0.000 0.000 0.200 160 K C -0.305 176.418 176.600 0.205 0.000 1.107 160 K CA -0.261 56.130 56.287 0.173 0.000 0.923 160 K CB 1.053 33.647 32.500 0.157 0.000 0.787 160 K HN 0.932 nan 8.250 nan 0.000 0.481 161 G N 1.009 109.887 108.800 0.130 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 0.375 175.313 174.900 0.063 0.000 0.563 161 G CA 0.395 45.545 45.100 0.083 0.000 0.945 161 G HN 0.358 nan 8.290 nan 0.000 0.470 162 S N 0.201 115.875 115.700 -0.043 0.000 1.811 162 S HA -0.262 4.208 4.470 -0.000 0.000 0.234 162 S C 0.797 175.201 174.600 -0.327 0.000 0.947 162 S CA 2.083 60.142 58.200 -0.234 0.000 1.485 162 S CB -1.251 61.717 63.200 -0.387 0.000 1.892 162 S HN 1.370 nan 8.310 nan 0.000 0.542 163 Y N 1.005 121.328 120.300 0.039 0.000 2.528 163 Y HA 0.642 5.192 4.550 -0.000 0.000 0.335 163 Y C 0.511 176.416 175.900 0.008 0.000 1.093 163 Y CA -0.623 57.464 58.100 -0.023 0.000 1.134 163 Y CB 1.717 40.158 38.460 -0.032 0.000 1.253 163 Y HN -0.005 nan 8.280 nan 0.000 0.478 164 T N 2.930 117.509 114.554 0.041 0.000 2.841 164 T HA 0.498 4.848 4.350 -0.000 0.000 0.285 164 T C -1.281 173.320 174.700 -0.166 0.000 0.991 164 T CA -0.683 61.438 62.100 0.035 0.000 0.966 164 T CB 0.264 69.135 68.868 0.005 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.574 121.498 119.950 -0.044 0.000 2.450 165 F HA 0.572 5.099 4.527 -0.000 0.000 0.332 165 F C 0.316 175.966 175.800 -0.251 0.000 1.093 165 F CA -1.151 56.779 58.000 -0.116 0.000 1.003 165 F CB 1.205 40.151 39.000 -0.090 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.630 124.360 119.914 -0.306 0.000 2.583 166 V HA 0.253 4.373 4.120 -0.000 0.000 0.287 166 V C -2.004 173.574 176.094 -0.862 0.000 1.051 166 V CA -1.626 60.264 62.300 -0.684 0.000 1.010 166 V CB 1.010 32.118 31.823 -1.191 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.139 nan 4.420 nan 0.000 0.284 167 P C -0.905 176.172 177.300 -0.371 0.000 1.343 167 P CA -0.355 62.527 63.100 -0.363 0.000 0.826 167 P CB 0.223 31.810 31.700 -0.188 0.000 0.956 168 W N 4.081 125.405 121.300 0.040 0.000 2.251 168 W HA 0.454 5.114 4.660 -0.000 0.000 0.329 168 W C 0.133 176.673 176.519 0.034 0.000 1.234 168 W CA -0.778 56.595 57.345 0.047 0.000 1.228 168 W CB 0.796 30.299 29.460 0.072 0.000 1.135 168 W HN 0.205 nan 8.180 nan 0.000 0.576 169 L N 3.744 125.181 121.223 0.358 0.000 2.410 169 L HA 0.468 4.808 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 -1.084 53.875 54.840 0.199 0.000 0.822 169 L CB 1.342 43.493 42.059 0.154 0.000 1.285 169 L HN 0.364 nan 8.230 nan 0.000 0.409 170 L N 3.357 124.640 121.223 0.100 0.000 2.534 170 L HA 0.193 4.533 4.340 -0.000 0.000 0.271 170 L C 1.206 178.113 176.870 0.063 0.000 1.178 170 L CA 1.023 55.889 54.840 0.042 0.000 0.907 170 L CB 0.984 43.052 42.059 0.016 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.160 120.888 115.700 0.046 0.000 2.356 171 S HA 0.192 4.662 4.470 -0.000 0.000 0.219 171 S C 0.056 174.795 174.600 0.232 0.000 1.036 171 S CA 0.735 59.015 58.200 0.135 0.000 0.965 171 S CB -0.052 63.243 63.200 0.158 0.000 0.864 171 S HN 0.683 nan 8.310 nan 0.000 0.471 172 F N -0.216 119.740 119.950 0.011 0.000 2.725 172 F HA 0.607 5.134 4.527 -0.000 0.000 0.311 172 F C -1.381 174.419 175.800 0.000 0.000 1.121 172 F CA -1.200 56.805 58.000 0.008 0.000 0.978 172 F CB 0.911 39.916 39.000 0.010 0.000 1.274 172 F HN -0.061 nan 8.300 nan 0.000 0.440 173 K N 3.872 124.292 120.400 0.034 0.000 2.463 173 K HA 0.577 4.897 4.320 -0.000 0.000 0.255 173 K C -1.684 175.005 176.600 0.149 0.000 0.942 173 K CA -0.756 55.491 56.287 -0.067 0.000 0.814 173 K CB 1.913 34.383 32.500 -0.050 0.000 1.122 173 K HN 1.015 nan 8.250 nan 0.000 0.425 174 R N 3.059 123.661 120.500 0.169 0.000 2.534 174 R HA 0.510 4.850 4.340 -0.000 0.000 0.301 174 R C -0.353 176.014 176.300 0.113 0.000 0.961 174 R CA 0.469 56.691 56.100 0.204 0.000 0.871 174 R CB 1.514 32.007 30.300 0.320 0.000 1.170 174 R HN 0.954 nan 8.270 nan 0.000 0.446 175 G N 1.408 110.257 108.800 0.082 0.000 2.615 175 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 175 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 175 G C 0.056 174.983 174.900 0.044 0.000 1.339 175 G CA 0.020 45.155 45.100 0.059 0.000 0.884 175 G HN 0.765 nan 8.290 nan 0.000 0.559 176 S N -1.676 114.049 115.700 0.041 0.000 2.733 176 S HA 0.598 5.068 4.470 -0.000 0.000 0.247 176 S C 1.986 176.610 174.600 0.040 0.000 1.043 176 S CA 1.089 59.308 58.200 0.032 0.000 1.066 176 S CB 0.885 64.100 63.200 0.026 0.000 1.045 176 S HN 2.119 nan 8.310 nan 0.000 0.586 177 A N 1.504 124.364 122.820 0.067 0.000 2.016 177 A HA 0.489 4.809 4.320 -0.000 0.000 0.217 177 A C 0.723 178.367 177.584 0.099 0.000 1.162 177 A CA 0.532 52.637 52.037 0.114 0.000 0.662 177 A CB -0.235 18.873 19.000 0.181 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.778 120.476 121.223 0.051 0.000 2.354 178 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 178 L C -0.466 176.364 176.870 -0.065 0.000 1.005 178 L CA -0.509 54.311 54.840 -0.034 0.000 0.819 178 L CB 2.130 44.154 42.059 -0.058 0.000 1.311 178 L HN 0.200 nan 8.230 nan 0.000 0.423 179 E N 0.738 120.881 120.200 -0.095 0.000 2.408 179 E HA 0.272 4.622 4.350 -0.000 0.000 0.275 179 E C -1.589 174.951 176.600 -0.100 0.000 0.935 179 E CA -0.768 55.583 56.400 -0.082 0.000 0.775 179 E CB 2.961 32.629 29.700 -0.054 0.000 1.277 179 E HN 0.460 nan 8.360 nan 0.000 0.455 180 E N 2.324 122.476 120.200 -0.079 0.000 2.197 180 E HA 0.230 4.580 4.350 -0.000 0.000 0.281 180 E C -1.261 175.319 176.600 -0.033 0.000 0.995 180 E CA -0.319 56.042 56.400 -0.064 0.000 0.808 180 E CB 1.156 30.831 29.700 -0.043 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.387 124.773 120.400 -0.023 0.000 2.637 181 K HA 0.100 4.420 4.320 -0.000 0.000 0.248 181 K C -1.060 175.540 176.600 0.000 0.000 0.971 181 K CA -0.274 56.004 56.287 -0.015 0.000 0.858 181 K CB 0.747 33.229 32.500 -0.030 0.000 1.170 181 K HN 0.658 nan 8.250 nan 0.000 0.443 182 E N 3.231 123.434 120.200 0.006 0.000 2.228 182 E HA -0.352 3.998 4.350 -0.000 0.000 0.213 182 E C -0.455 176.164 176.600 0.031 0.000 1.282 182 E CA 0.727 57.130 56.400 0.005 0.000 0.707 182 E CB -1.120 28.568 29.700 -0.020 0.000 1.150 182 E HN 0.908 nan 8.360 nan 0.000 0.362 183 N N -0.698 118.053 118.700 0.086 0.000 2.741 183 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 183 N C -0.689 174.982 175.510 0.268 0.000 1.112 183 N CA 1.778 54.949 53.050 0.201 0.000 0.750 183 N CB -0.166 38.409 38.487 0.146 0.000 1.119 183 N HN 0.351 nan 8.380 nan 0.000 0.561 184 K N 0.059 120.543 120.400 0.140 0.000 2.444 184 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 184 K C -0.264 176.340 176.600 0.008 0.000 0.993 184 K CA -0.686 55.673 56.287 0.121 0.000 0.847 184 K CB 1.678 34.218 32.500 0.066 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.598 123.137 120.570 -0.052 0.000 2.315 185 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 185 I C -0.810 175.210 176.117 -0.161 0.000 1.006 185 I CA -0.847 60.338 61.300 -0.192 0.000 1.265 185 I CB 0.978 38.741 38.000 -0.395 0.000 1.387 185 I HN 0.250 nan 8.210 nan 0.000 0.475 186 L N 8.563 129.698 121.223 -0.147 0.000 2.282 186 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 186 L C -0.402 176.373 176.870 -0.158 0.000 1.033 186 L CA -0.278 54.483 54.840 -0.132 0.000 0.807 186 L CB 1.533 43.539 42.059 -0.089 0.000 1.209 186 L HN 0.261 nan 8.230 nan 0.000 0.423 187 V N 6.337 126.140 119.914 -0.185 0.000 2.530 187 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 187 V C 0.763 176.802 176.094 -0.092 0.000 1.048 187 V CA -0.390 61.793 62.300 -0.195 0.000 0.997 187 V CB 1.014 32.672 31.823 -0.276 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.769 123.152 120.400 -0.028 0.000 2.402 188 K HA 0.371 4.691 4.320 -0.000 0.000 0.204 188 K C 0.015 176.634 176.600 0.032 0.000 1.056 188 K CA 0.108 56.392 56.287 -0.004 0.000 1.069 188 K CB 1.190 33.690 32.500 0.001 0.000 0.888 188 K HN 0.692 nan 8.250 nan 0.000 0.546 189 E N 0.975 121.225 120.200 0.084 0.000 2.287 189 E HA 0.180 4.530 4.350 -0.000 0.000 0.274 189 E C -1.226 175.469 176.600 0.158 0.000 0.896 189 E CA -0.244 56.217 56.400 0.102 0.000 0.788 189 E CB 1.897 31.659 29.700 0.102 0.000 1.244 189 E HN -0.142 nan 8.360 nan 0.000 0.408 190 T N 1.560 116.165 114.554 0.085 0.000 2.946 190 T HA 0.452 4.802 4.350 -0.000 0.000 0.311 190 T C 0.342 175.091 174.700 0.082 0.000 1.063 190 T CA 0.497 62.645 62.100 0.080 0.000 1.139 190 T CB 0.798 69.677 68.868 0.017 0.000 0.994 190 T HN 0.719 nan 8.240 nan 0.000 0.547 191 G N 1.131 109.989 108.800 0.098 0.000 2.317 191 G HA2 0.370 4.330 3.960 -0.000 0.000 0.293 191 G HA3 0.370 4.330 3.960 -0.000 0.000 0.293 191 G C -2.236 172.597 174.900 -0.113 0.000 1.287 191 G CA -0.990 44.058 45.100 -0.086 0.000 0.850 191 G HN 0.488 nan 8.290 nan 0.000 0.515 192 Y N -0.153 120.105 120.300 -0.070 0.000 2.326 192 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 192 Y C -0.111 175.726 175.900 -0.104 0.000 1.023 192 Y CA -0.227 57.901 58.100 0.046 0.000 1.143 192 Y CB 1.320 39.799 38.460 0.032 0.000 1.183 192 Y HN 0.369 nan 8.280 nan 0.000 0.485 193 F N 2.796 122.897 119.950 0.251 0.000 2.561 193 F HA 0.422 4.949 4.527 -0.000 0.000 0.321 193 F C -0.847 175.125 175.800 0.285 0.000 1.065 193 F CA -1.506 56.623 58.000 0.216 0.000 0.934 193 F CB 1.316 40.386 39.000 0.116 0.000 1.215 193 F HN 0.260 nan 8.300 nan 0.000 0.471 194 F N 4.071 124.215 119.950 0.324 0.000 2.361 194 F HA 0.671 5.198 4.527 -0.000 0.000 0.364 194 F C -0.907 175.060 175.800 0.278 0.000 1.117 194 F CA -1.011 57.138 58.000 0.249 0.000 1.071 194 F CB 0.191 39.302 39.000 0.184 0.000 1.188 194 F HN 0.241 nan 8.300 nan 0.000 0.464 195 I N 7.536 127.943 120.570 -0.273 0.000 2.460 195 I HA 0.388 4.558 4.170 -0.000 0.000 0.298 195 I C -1.109 174.726 176.117 -0.470 0.000 0.989 195 I CA -1.073 60.078 61.300 -0.248 0.000 1.173 195 I CB 1.483 39.489 38.000 0.010 0.000 1.338 195 I HN 0.604 nan 8.210 nan 0.000 0.456 196 Y N 2.657 122.732 120.300 -0.375 0.000 2.544 196 Y HA 0.910 5.460 4.550 -0.000 0.000 0.342 196 Y C -0.553 175.274 175.900 -0.122 0.000 1.062 196 Y CA -1.168 56.699 58.100 -0.388 0.000 1.023 196 Y CB 1.796 40.082 38.460 -0.291 0.000 1.308 196 Y HN 0.627 nan 8.280 nan 0.000 0.457 197 G N 1.877 110.550 108.800 -0.212 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 -2.572 172.122 174.900 -0.344 0.000 1.434 197 G CA -0.957 44.027 45.100 -0.194 0.000 0.980 197 G HN 0.889 nan 8.290 nan 0.000 0.531 198 Q N 0.726 120.191 119.800 -0.558 0.000 2.359 198 Q HA 0.729 5.069 4.340 -0.000 0.000 0.274 198 Q C -1.778 173.931 176.000 -0.485 0.000 1.074 198 Q CA -0.722 54.808 55.803 -0.456 0.000 0.810 198 Q CB 2.930 31.369 28.738 -0.498 0.000 1.342 198 Q HN 0.483 nan 8.270 nan 0.000 0.427 199 V N 3.359 123.100 119.914 -0.289 0.000 2.789 199 V HA 0.447 4.567 4.120 -0.000 0.000 0.311 199 V C -1.195 174.684 176.094 -0.357 0.000 1.073 199 V CA -0.908 61.150 62.300 -0.403 0.000 0.921 199 V CB 1.860 33.307 31.823 -0.627 0.000 1.009 199 V HN 0.771 nan 8.190 nan 0.000 0.426 200 L N 4.969 125.979 121.223 -0.355 0.000 2.262 200 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 200 L C -1.061 175.621 176.870 -0.314 0.000 1.035 200 L CA -0.062 54.655 54.840 -0.204 0.000 0.820 200 L CB 0.298 42.312 42.059 -0.074 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.562 122.869 120.300 0.012 0.000 2.313 201 Y HA 0.413 4.963 4.550 -0.000 0.000 0.332 201 Y C 1.377 177.277 175.900 0.000 0.000 1.071 201 Y CA 0.003 58.103 58.100 -0.000 0.000 1.169 201 Y CB 1.456 39.913 38.460 -0.004 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.353 112.277 114.554 0.126 0.000 3.252 202 T HA 0.121 4.471 4.350 -0.000 0.000 0.286 202 T C -0.337 174.408 174.700 0.074 0.000 1.013 202 T CA -0.547 61.599 62.100 0.076 0.000 0.914 202 T CB -0.140 68.749 68.868 0.036 0.000 1.131 202 T HN 0.511 nan 8.240 nan 0.000 0.529 203 D N 1.283 121.746 120.400 0.104 0.000 2.255 203 D HA 0.303 4.943 4.640 -0.000 0.000 0.249 203 D C 0.726 177.052 176.300 0.044 0.000 1.078 203 D CA -0.373 53.669 54.000 0.070 0.000 0.896 203 D CB 1.979 42.829 40.800 0.083 0.000 1.194 203 D HN 0.031 nan 8.370 nan 0.000 0.429 204 K N 0.643 121.064 120.400 0.034 0.000 2.418 204 K HA 0.048 4.368 4.320 -0.000 0.000 0.195 204 K C 0.337 176.959 176.600 0.037 0.000 1.035 204 K CA 0.228 56.535 56.287 0.032 0.000 1.003 204 K CB -0.022 32.496 32.500 0.030 0.000 0.793 204 K HN 0.347 nan 8.250 nan 0.000 0.494 205 T N 0.998 115.572 114.554 0.032 0.000 2.939 205 T HA -0.128 4.222 4.350 -0.000 0.000 0.319 205 T C 0.927 175.662 174.700 0.057 0.000 1.082 205 T CA 0.576 62.712 62.100 0.059 0.000 1.133 205 T CB 0.169 69.049 68.868 0.019 0.000 1.019 205 T HN 0.401 nan 8.240 nan 0.000 0.548 206 Y N 1.320 121.596 120.300 -0.040 0.000 2.298 206 Y HA 0.180 4.730 4.550 -0.000 0.000 0.287 206 Y C 0.627 176.492 175.900 -0.057 0.000 1.164 206 Y CA 0.490 58.566 58.100 -0.041 0.000 1.229 206 Y CB 0.078 38.516 38.460 -0.036 0.000 0.977 206 Y HN 0.603 nan 8.280 nan 0.000 0.538 207 A N 1.385 123.695 122.820 -0.851 0.000 2.465 207 A HA 0.652 4.972 4.320 -0.000 0.000 0.292 207 A C -0.940 176.313 177.584 -0.552 0.000 1.041 207 A CA -0.926 50.640 52.037 -0.785 0.000 0.718 207 A CB 1.095 19.405 19.000 -1.151 0.000 1.266 207 A HN 0.200 nan 8.150 nan 0.000 0.403 208 M N 0.888 120.188 119.600 -0.500 0.000 2.796 208 M HA 0.900 5.380 4.480 -0.000 0.000 0.303 208 M C 0.484 176.311 176.300 -0.788 0.000 1.240 208 M CA -0.058 54.839 55.300 -0.671 0.000 0.831 208 M CB 1.691 33.776 32.600 -0.858 0.000 1.750 208 M HN 1.670 nan 8.290 nan 0.000 0.484 209 G N 0.135 108.363 108.800 -0.954 0.000 2.337 209 G HA2 0.440 4.400 3.960 -0.000 0.000 0.298 209 G HA3 0.440 4.400 3.960 -0.000 0.000 0.298 209 G C -2.005 172.839 174.900 -0.093 0.000 1.335 209 G CA -0.790 44.006 45.100 -0.507 0.000 0.875 209 G HN 1.101 nan 8.290 nan 0.000 0.579 210 H N -2.083 116.996 119.070 0.015 0.000 2.960 210 H HA 0.837 5.393 4.556 -0.000 0.000 0.338 210 H C -0.917 174.390 175.328 -0.034 0.000 1.261 210 H CA -1.308 54.745 56.048 0.008 0.000 1.136 210 H CB 1.557 31.339 29.762 0.034 0.000 1.875 210 H HN 0.556 nan 8.280 nan 0.000 0.550 211 L N 1.467 122.730 121.223 0.066 0.000 2.362 211 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 211 L C -0.729 176.145 176.870 0.006 0.000 0.998 211 L CA -0.829 54.017 54.840 0.009 0.000 0.820 211 L CB 2.029 44.073 42.059 -0.024 0.000 1.270 211 L HN 0.526 nan 8.230 nan 0.000 0.415 212 I N 3.306 123.904 120.570 0.046 0.000 2.307 212 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 212 I C -0.133 175.991 176.117 0.012 0.000 1.054 212 I CA -0.148 61.177 61.300 0.041 0.000 1.218 212 I CB 1.007 39.136 38.000 0.216 0.000 1.398 212 I HN 0.655 nan 8.210 nan 0.000 0.475 213 Q N 5.917 125.707 119.800 -0.016 0.000 2.248 213 Q HA 0.595 4.935 4.340 -0.000 0.000 0.263 213 Q C -0.414 175.577 176.000 -0.015 0.000 1.007 213 Q CA -0.968 54.814 55.803 -0.035 0.000 0.877 213 Q CB 2.719 31.426 28.738 -0.051 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.114 121.588 120.500 -0.043 0.000 2.480 214 R HA 0.310 4.650 4.340 -0.000 0.000 0.306 214 R C -1.193 175.080 176.300 -0.045 0.000 0.958 214 R CA -0.560 55.511 56.100 -0.047 0.000 0.861 214 R CB 0.923 31.183 30.300 -0.066 0.000 1.171 214 R HN 0.485 nan 8.270 nan 0.000 0.445 215 K N 4.420 124.792 120.400 -0.046 0.000 2.300 215 K HA 0.198 4.518 4.320 -0.000 0.000 0.264 215 K C -0.612 175.954 176.600 -0.056 0.000 1.083 215 K CA -0.474 55.786 56.287 -0.044 0.000 0.958 215 K CB 1.388 33.864 32.500 -0.041 0.000 1.318 215 K HN 0.392 nan 8.250 nan 0.000 0.448 216 K N 1.214 121.586 120.400 -0.046 0.000 2.489 216 K HA -0.059 4.261 4.320 -0.000 0.000 0.278 216 K C 1.031 177.595 176.600 -0.060 0.000 1.000 216 K CA -0.189 56.069 56.287 -0.047 0.000 1.012 216 K CB 1.004 33.498 32.500 -0.009 0.000 0.903 216 K HN 0.252 nan 8.250 nan 0.000 0.485 217 V N 3.751 123.602 119.914 -0.106 0.000 2.878 217 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 217 V C 0.108 176.200 176.094 -0.003 0.000 1.075 217 V CA 0.963 63.197 62.300 -0.110 0.000 1.096 217 V CB -0.185 31.507 31.823 -0.219 0.000 0.724 217 V HN 0.656 nan 8.190 nan 0.000 0.467 218 H N -0.483 118.533 119.070 -0.090 0.000 2.504 218 H HA 0.617 5.173 4.556 -0.000 0.000 0.322 218 H C -0.994 174.202 175.328 -0.219 0.000 1.055 218 H CA -0.771 55.170 56.048 -0.178 0.000 1.231 218 H CB 1.681 31.401 29.762 -0.069 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.926 124.663 119.914 -0.295 0.000 2.638 219 V HA 0.307 4.427 4.120 -0.000 0.000 0.306 219 V C -0.822 174.971 176.094 -0.502 0.000 1.052 219 V CA -0.817 61.340 62.300 -0.238 0.000 0.885 219 V CB 1.425 33.179 31.823 -0.114 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.900 121.856 119.950 0.010 0.000 2.508 220 F HA 0.779 5.306 4.527 -0.000 0.000 0.325 220 F C 1.189 176.989 175.800 -0.000 0.000 1.090 220 F CA 0.418 58.417 58.000 -0.002 0.000 0.945 220 F CB 1.827 40.823 39.000 -0.006 0.000 1.156 220 F HN 0.839 nan 8.300 nan 0.000 0.463 221 G N 2.313 111.213 108.800 0.166 0.000 2.684 221 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.332 221 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.332 221 G C 0.559 175.497 174.900 0.063 0.000 1.306 221 G CA 0.803 45.961 45.100 0.097 0.000 1.002 221 G HN 0.893 nan 8.290 nan 0.000 0.545 222 D N 1.624 122.058 120.400 0.057 0.000 2.352 222 D HA 0.164 4.804 4.640 -0.000 0.000 0.236 222 D C 0.708 177.034 176.300 0.043 0.000 1.148 222 D CA 0.463 54.487 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 0.668 nan 8.370 nan 0.000 0.507 223 E N 0.190 120.428 120.200 0.063 0.000 2.404 223 E HA 0.191 4.541 4.350 -0.000 0.000 0.261 223 E C -0.093 176.529 176.600 0.037 0.000 1.074 223 E CA -0.254 56.184 56.400 0.063 0.000 0.917 223 E CB 1.118 30.881 29.700 0.105 0.000 0.965 223 E HN 0.265 nan 8.360 nan 0.000 0.433 224 L N 2.018 123.258 121.223 0.029 0.000 2.292 224 L HA 0.066 4.406 4.340 -0.000 0.000 0.284 224 L C 1.477 178.353 176.870 0.010 0.000 1.065 224 L CA -0.188 54.661 54.840 0.016 0.000 0.806 224 L CB 1.418 43.485 42.059 0.012 0.000 1.175 224 L HN 0.619 nan 8.230 nan 0.000 0.431 225 S N 2.747 118.446 115.700 -0.000 0.000 2.453 225 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 225 S C 0.329 174.920 174.600 -0.015 0.000 1.005 225 S CA 0.181 58.375 58.200 -0.010 0.000 0.949 225 S CB -0.063 63.126 63.200 -0.018 0.000 0.774 225 S HN 0.397 nan 8.310 nan 0.000 0.510 226 L N 2.247 123.462 121.223 -0.014 0.000 2.298 226 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 226 L C -1.124 175.731 176.870 -0.025 0.000 1.013 226 L CA -0.549 54.278 54.840 -0.023 0.000 0.824 226 L CB 1.756 43.801 42.059 -0.023 0.000 1.221 226 L HN 0.022 nan 8.230 nan 0.000 0.418 227 V N 3.434 123.325 119.914 -0.038 0.000 2.555 227 V HA 0.489 4.609 4.120 -0.000 0.000 0.302 227 V C -0.010 176.039 176.094 -0.075 0.000 1.038 227 V CA -0.605 61.665 62.300 -0.051 0.000 0.887 227 V CB 2.118 33.909 31.823 -0.054 0.000 0.991 227 V HN 0.763 nan 8.190 nan 0.000 0.434 228 T N 6.167 120.673 114.554 -0.081 0.000 2.727 228 T HA 0.398 4.748 4.350 -0.000 0.000 0.298 228 T C 1.176 175.762 174.700 -0.191 0.000 0.942 228 T CA -0.200 61.839 62.100 -0.102 0.000 0.997 228 T CB 0.789 69.618 68.868 -0.065 0.000 0.917 228 T HN 0.416 nan 8.240 nan 0.000 0.487 229 L N 2.297 123.339 121.223 -0.302 0.000 2.049 229 L HA 0.272 4.612 4.340 -0.000 0.000 0.203 229 L C -0.122 176.168 176.870 -0.966 0.000 1.074 229 L CA 1.139 55.549 54.840 -0.717 0.000 0.749 229 L CB 0.026 41.551 42.059 -0.891 0.000 0.907 229 L HN 0.527 nan 8.230 nan 0.000 0.439 230 F N -1.013 118.928 119.950 -0.014 0.000 2.601 230 F HA 0.504 5.031 4.527 -0.000 0.000 0.309 230 F C -0.254 175.514 175.800 -0.055 0.000 1.089 230 F CA -1.018 56.966 58.000 -0.026 0.000 0.940 230 F CB 1.491 40.473 39.000 -0.029 0.000 1.273 230 F HN -0.140 nan 8.300 nan 0.000 0.450 231 R N 0.911 121.470 120.500 0.099 0.000 2.574 231 R HA 0.801 5.141 4.340 -0.000 0.000 0.288 231 R C -1.988 174.247 176.300 -0.108 0.000 1.004 231 R CA -0.517 55.559 56.100 -0.040 0.000 0.895 231 R CB 1.398 31.667 30.300 -0.051 0.000 1.191 231 R HN 0.797 nan 8.270 nan 0.000 0.444 232 c N 4.704 123.125 118.600 -0.299 0.000 2.358 232 c HA 0.787 5.357 4.570 -0.000 0.000 0.342 232 c C -0.084 173.832 174.090 -0.290 0.000 1.234 232 c CA -0.500 55.645 56.329 -0.307 0.000 1.969 232 c CB 0.335 42.533 42.510 -0.520 0.000 2.346 232 c HN 0.908 nan 8.230 nan 0.000 0.525 233 I N 5.044 125.501 120.570 -0.188 0.000 2.680 233 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 233 I C -1.743 174.274 176.117 -0.167 0.000 1.244 233 I CA -0.148 61.025 61.300 -0.212 0.000 1.042 233 I CB 1.739 39.626 38.000 -0.188 0.000 1.277 233 I HN 0.574 nan 8.210 nan 0.000 0.423 234 Q N 5.632 125.302 119.800 -0.218 0.000 2.323 234 Q HA 0.442 4.782 4.340 -0.000 0.000 0.271 234 Q C -1.246 174.642 176.000 -0.188 0.000 1.048 234 Q CA -0.863 54.849 55.803 -0.151 0.000 0.792 234 Q CB 2.651 31.339 28.738 -0.083 0.000 1.280 234 Q HN 0.611 nan 8.270 nan 0.000 0.441 235 N N 2.301 120.924 118.700 -0.127 0.000 2.513 235 N HA 0.280 5.020 4.740 -0.000 0.000 0.268 235 N C -0.307 175.157 175.510 -0.076 0.000 1.180 235 N CA 0.224 53.204 53.050 -0.118 0.000 0.948 235 N CB 0.711 39.168 38.487 -0.050 0.000 1.083 235 N HN 0.393 nan 8.380 nan 0.000 0.455 236 M N 2.353 121.911 119.600 -0.071 0.000 2.578 236 M HA 0.507 4.987 4.480 -0.000 0.000 0.321 236 M C -1.982 174.323 176.300 0.008 0.000 1.182 236 M CA -1.948 53.337 55.300 -0.025 0.000 0.965 236 M CB 1.070 33.651 32.600 -0.032 0.000 1.694 236 M HN 0.301 nan 8.290 nan 0.000 0.461 237 P HA 0.376 nan 4.420 nan 0.000 0.284 237 P C -0.437 176.880 177.300 0.027 0.000 1.292 237 P CA -0.253 62.861 63.100 0.024 0.000 0.800 237 P CB 1.350 33.063 31.700 0.022 0.000 1.188 238 E N -1.192 119.023 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 238 E C -0.175 176.438 176.600 0.021 0.000 1.033 238 E CA 0.419 56.834 56.400 0.025 0.000 0.886 238 E CB 0.246 29.959 29.700 0.022 0.000 0.944 238 E HN 0.513 nan 8.360 nan 0.000 0.492 239 T N -1.100 113.467 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 239 T C 0.053 174.766 174.700 0.021 0.000 0.990 239 T CA -0.827 61.284 62.100 0.019 0.000 0.976 239 T CB 1.146 70.024 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.609 121.846 121.223 0.022 0.000 3.573 240 L HA -0.094 4.246 4.340 -0.000 0.000 0.578 240 L C -2.445 174.443 176.870 0.029 0.000 1.299 240 L CA -0.604 54.250 54.840 0.024 0.000 0.914 240 L CB -1.490 40.582 42.059 0.021 0.000 1.563 240 L HN 0.517 nan 8.230 nan 0.000 0.860 241 P HA 0.230 nan 4.420 nan 0.000 0.271 241 P C -0.446 176.885 177.300 0.051 0.000 1.226 241 P CA 0.160 63.285 63.100 0.042 0.000 0.765 241 P CB 0.586 32.313 31.700 0.046 0.000 0.835 242 N N 2.251 120.985 118.700 0.056 0.000 2.751 242 N HA 0.215 4.955 4.740 -0.000 0.000 0.234 242 N C -1.360 174.194 175.510 0.073 0.000 1.403 242 N CA -0.476 52.610 53.050 0.061 0.000 0.747 242 N CB 0.261 38.775 38.487 0.045 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.485 119.250 118.700 0.108 0.000 2.354 243 N HA 0.366 5.106 4.740 -0.000 0.000 0.287 243 N C -0.686 174.930 175.510 0.177 0.000 1.016 243 N CA -0.382 52.741 53.050 0.121 0.000 0.871 243 N CB 1.731 40.280 38.487 0.104 0.000 1.299 243 N HN 0.421 nan 8.380 nan 0.000 0.482 244 S N 0.294 116.079 115.700 0.142 0.000 2.672 244 S HA 0.594 5.064 4.470 -0.000 0.000 0.276 244 S C -0.204 174.519 174.600 0.205 0.000 1.207 244 S CA -0.557 57.730 58.200 0.146 0.000 1.002 244 S CB 1.419 64.687 63.200 0.112 0.000 0.998 244 S HN 0.549 nan 8.310 nan 0.000 0.542 245 c N 2.483 121.233 118.600 0.249 0.000 2.505 245 c HA 0.653 5.223 4.570 -0.000 0.000 0.342 245 c C -1.430 172.851 174.090 0.318 0.000 1.121 245 c CA -0.582 55.916 56.329 0.283 0.000 1.306 245 c CB -0.104 42.626 42.510 0.367 0.000 1.897 245 c HN 0.912 nan 8.230 nan 0.000 0.446 246 Y N 3.725 124.102 120.300 0.127 0.000 2.429 246 Y HA 0.767 5.317 4.550 -0.000 0.000 0.342 246 Y C -0.152 175.804 175.900 0.094 0.000 1.004 246 Y CA -0.068 58.105 58.100 0.120 0.000 1.075 246 Y CB 1.731 40.262 38.460 0.118 0.000 1.214 246 Y HN 0.619 nan 8.280 nan 0.000 0.455 247 S N 3.609 119.130 115.700 -0.299 0.000 2.543 247 S HA 0.903 5.373 4.470 -0.000 0.000 0.273 247 S C -1.832 172.466 174.600 -0.503 0.000 1.152 247 S CA 0.015 58.098 58.200 -0.195 0.000 0.910 247 S CB 0.788 63.941 63.200 -0.079 0.000 1.105 247 S HN 1.277 nan 8.310 nan 0.000 0.465 248 A N 2.223 124.777 122.820 -0.443 0.000 2.604 248 A HA 0.980 5.299 4.320 -0.000 0.000 0.295 248 A C -0.133 176.930 177.584 -0.868 0.000 1.067 248 A CA -0.129 51.484 52.037 -0.707 0.000 0.683 248 A CB 1.183 19.909 19.000 -0.458 0.000 1.281 248 A HN 1.582 nan 8.150 nan 0.000 0.407 249 G N -0.389 107.634 108.800 -1.294 0.000 2.606 249 G HA2 0.588 4.548 3.960 -0.000 0.000 0.300 249 G HA3 0.588 4.548 3.960 -0.000 0.000 0.300 249 G C -1.521 173.341 174.900 -0.063 0.000 1.360 249 G CA -0.594 44.093 45.100 -0.689 0.000 0.783 249 G HN 0.774 nan 8.290 nan 0.000 0.484 250 I N 0.655 121.437 120.570 0.353 0.000 2.460 250 I HA 0.669 4.839 4.170 -0.000 0.000 0.298 250 I C 0.366 176.762 176.117 0.464 0.000 0.989 250 I CA -0.676 60.876 61.300 0.419 0.000 1.173 250 I CB 1.861 40.067 38.000 0.343 0.000 1.338 250 I HN 0.729 nan 8.210 nan 0.000 0.456 251 A N 4.801 127.878 122.820 0.429 0.000 2.572 251 A HA 0.680 5.000 4.320 -0.000 0.000 0.295 251 A C -1.153 176.639 177.584 0.347 0.000 1.072 251 A CA -0.764 51.469 52.037 0.326 0.000 0.691 251 A CB 1.825 20.948 19.000 0.205 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.435 121.974 120.400 0.232 0.000 2.248 252 K HA 0.678 4.998 4.320 -0.000 0.000 0.281 252 K C -1.399 175.218 176.600 0.029 0.000 1.054 252 K CA 0.091 56.402 56.287 0.041 0.000 0.903 252 K CB 0.184 32.627 32.500 -0.095 0.000 1.077 252 K HN 0.558 nan 8.250 nan 0.000 0.474 253 L N 2.874 124.136 121.223 0.065 0.000 2.362 253 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 253 L C -0.328 176.532 176.870 -0.017 0.000 1.002 253 L CA -1.196 53.628 54.840 -0.027 0.000 0.818 253 L CB 2.028 43.953 42.059 -0.223 0.000 1.298 253 L HN 0.653 nan 8.230 nan 0.000 0.420 254 E N 1.221 121.376 120.200 -0.075 0.000 2.214 254 E HA 0.136 4.486 4.350 -0.000 0.000 0.274 254 E C -0.643 175.886 176.600 -0.118 0.000 0.977 254 E CA -0.558 55.790 56.400 -0.087 0.000 0.827 254 E CB 1.394 31.014 29.700 -0.133 0.000 1.130 254 E HN 0.446 nan 8.360 nan 0.000 0.394 255 E N 2.187 122.335 120.200 -0.088 0.000 2.498 255 E HA 0.103 4.453 4.350 -0.000 0.000 0.252 255 E C 0.221 176.736 176.600 -0.142 0.000 1.025 255 E CA 1.095 57.446 56.400 -0.081 0.000 0.938 255 E CB -0.304 29.373 29.700 -0.038 0.000 0.947 255 E HN 0.781 nan 8.360 nan 0.000 0.478 256 G N 4.288 113.010 108.800 -0.131 0.000 2.284 256 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.201 256 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.201 256 G C -0.125 174.691 174.900 -0.141 0.000 0.998 256 G CA -0.096 44.923 45.100 -0.135 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.356 121.661 120.400 -0.158 0.000 2.357 257 D HA 0.523 5.163 4.640 -0.000 0.000 0.242 257 D C 0.480 176.699 176.300 -0.135 0.000 1.153 257 D CA 0.459 54.373 54.000 -0.143 0.000 0.918 257 D CB 0.800 41.509 40.800 -0.152 0.000 1.181 257 D HN 0.538 nan 8.370 nan 0.000 0.435 258 E N 0.189 120.326 120.200 -0.105 0.000 2.272 258 E HA 0.465 4.815 4.350 -0.000 0.000 0.269 258 E C -0.668 175.897 176.600 -0.059 0.000 0.877 258 E CA -0.676 55.672 56.400 -0.087 0.000 0.755 258 E CB 2.081 31.747 29.700 -0.056 0.000 1.192 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.749 123.946 121.223 -0.043 0.000 2.325 259 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 259 L C -0.294 176.696 176.870 0.200 0.000 1.023 259 L CA -0.631 54.242 54.840 0.055 0.000 0.811 259 L CB 1.362 43.429 42.059 0.014 0.000 1.249 259 L HN 0.557 nan 8.230 nan 0.000 0.431 260 Q N 3.103 123.024 119.800 0.201 0.000 2.379 260 Q HA 0.625 4.965 4.340 -0.000 0.000 0.278 260 Q C -1.579 174.375 176.000 -0.077 0.000 1.068 260 Q CA -0.874 55.035 55.803 0.177 0.000 0.816 260 Q CB 2.970 31.822 28.738 0.191 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.911 122.965 121.223 -0.281 0.000 2.280 261 L HA 0.879 5.218 4.340 -0.000 0.000 0.287 261 L C -1.353 175.365 176.870 -0.253 0.000 1.023 261 L CA -0.517 54.056 54.840 -0.445 0.000 0.819 261 L CB 1.231 42.783 42.059 -0.845 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.345 128.979 122.820 -0.310 0.000 2.355 262 A HA 0.698 5.018 4.320 -0.000 0.000 0.317 262 A C -0.775 176.654 177.584 -0.258 0.000 1.094 262 A CA -0.574 51.107 52.037 -0.594 0.000 0.764 262 A CB 1.054 19.587 19.000 -0.778 0.000 1.230 262 A HN 0.715 nan 8.150 nan 0.000 0.448 263 I N 4.107 124.532 120.570 -0.241 0.000 2.306 263 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 263 I C -1.906 174.242 176.117 0.052 0.000 1.036 263 I CA -1.942 59.357 61.300 -0.002 0.000 1.221 263 I CB 1.849 39.878 38.000 0.049 0.000 1.385 263 I HN 0.439 nan 8.210 nan 0.000 0.472 264 P HA 0.120 nan 4.420 nan 0.000 0.235 264 P C -0.612 176.608 177.300 -0.133 0.000 1.765 264 P CA 0.121 63.204 63.100 -0.029 0.000 1.034 264 P CB -0.092 31.616 31.700 0.014 0.000 1.984 265 R N 0.815 121.257 120.500 -0.095 0.000 2.561 265 R HA 0.278 4.618 4.340 -0.000 0.000 0.266 265 R C -0.443 175.830 176.300 -0.045 0.000 1.091 265 R CA -0.746 55.309 56.100 -0.074 0.000 0.927 265 R CB 1.752 32.027 30.300 -0.042 0.000 1.240 265 R HN 0.245 nan 8.270 nan 0.000 0.449 266 E N 2.141 122.315 120.200 -0.043 0.000 2.344 266 E HA 0.004 4.354 4.350 -0.000 0.000 0.270 266 E C -0.029 176.572 176.600 0.003 0.000 1.021 266 E CA -0.073 56.318 56.400 -0.015 0.000 0.887 266 E CB 0.441 30.129 29.700 -0.019 0.000 0.997 266 E HN 0.391 nan 8.360 nan 0.000 0.429 267 N N 1.542 120.251 118.700 0.015 0.000 2.688 267 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 267 N C -1.133 174.386 175.510 0.015 0.000 1.016 267 N CA 0.546 53.605 53.050 0.015 0.000 0.747 267 N CB -0.582 37.911 38.487 0.011 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.276 124.109 122.820 0.021 0.000 2.483 268 A HA 0.127 4.447 4.320 -0.000 0.000 0.238 268 A C 0.679 178.283 177.584 0.033 0.000 1.070 268 A CA 0.257 52.319 52.037 0.042 0.000 0.770 268 A CB 0.384 19.426 19.000 0.070 0.000 1.008 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.605 121.438 119.800 0.056 0.000 2.509 269 Q HA 0.418 4.758 4.340 -0.000 0.000 0.230 269 Q C -0.186 175.834 176.000 0.034 0.000 1.089 269 Q CA 0.174 55.998 55.803 0.036 0.000 0.901 269 Q CB 0.388 29.150 28.738 0.040 0.000 1.208 269 Q HN 0.721 nan 8.270 nan 0.000 0.529 270 I N -2.405 118.144 120.570 -0.034 0.000 3.170 270 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 270 I C -0.101 175.955 176.117 -0.101 0.000 1.085 270 I CA -1.147 60.082 61.300 -0.118 0.000 0.999 270 I CB 2.129 39.984 38.000 -0.241 0.000 1.233 270 I HN 0.111 nan 8.210 nan 0.000 0.467 271 S N 1.393 117.019 115.700 -0.123 0.000 2.489 271 S HA 0.571 5.041 4.470 -0.000 0.000 0.291 271 S C 0.017 174.567 174.600 -0.083 0.000 1.151 271 S CA -0.785 57.371 58.200 -0.074 0.000 1.082 271 S CB 0.871 64.044 63.200 -0.045 0.000 1.019 271 S HN 0.620 nan 8.310 nan 0.000 0.492 272 L N 3.276 124.466 121.223 -0.054 0.000 2.928 272 L HA 0.358 4.698 4.340 -0.000 0.000 0.246 272 L C -0.333 176.541 176.870 0.007 0.000 1.239 272 L CA -0.258 54.552 54.840 -0.051 0.000 1.035 272 L CB 0.015 42.034 42.059 -0.068 0.000 1.360 272 L HN 0.522 nan 8.230 nan 0.000 0.529 273 D N 0.713 121.131 120.400 0.030 0.000 2.308 273 D HA 0.110 4.750 4.640 -0.000 0.000 0.251 273 D C 1.240 177.615 176.300 0.124 0.000 1.127 273 D CA 0.115 54.155 54.000 0.066 0.000 0.876 273 D CB 2.276 43.112 40.800 0.061 0.000 1.176 273 D HN 0.171 nan 8.370 nan 0.000 0.446 274 G N 1.739 110.624 108.800 0.142 0.000 2.586 274 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 274 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 274 G C 0.821 175.872 174.900 0.252 0.000 1.128 274 G CA 0.294 45.520 45.100 0.210 0.000 0.774 274 G HN 0.501 nan 8.290 nan 0.000 0.543 275 D N -0.801 119.724 120.400 0.208 0.000 2.369 275 D HA 0.094 4.734 4.640 -0.000 0.000 0.211 275 D C 1.428 177.928 176.300 0.333 0.000 1.077 275 D CA -0.093 54.031 54.000 0.206 0.000 0.842 275 D CB 0.401 41.271 40.800 0.117 0.000 0.947 275 D HN 0.165 nan 8.370 nan 0.000 0.509 276 V N -0.583 119.532 119.914 0.336 0.000 3.480 276 V HA 0.187 4.307 4.120 -0.000 0.000 0.263 276 V C -0.250 175.924 176.094 0.133 0.000 1.442 276 V CA 0.750 63.206 62.300 0.259 0.000 1.053 276 V CB 0.977 32.877 31.823 0.128 0.000 0.846 276 V HN 0.125 nan 8.190 nan 0.000 0.440 277 T N 2.983 117.645 114.554 0.181 0.000 2.963 277 T HA 0.604 4.954 4.350 -0.000 0.000 0.328 277 T C -0.970 173.920 174.700 0.316 0.000 1.048 277 T CA -0.184 61.939 62.100 0.037 0.000 1.033 277 T CB 0.468 69.324 68.868 -0.020 0.000 1.010 277 T HN 0.323 nan 8.240 nan 0.000 0.469 278 F N 1.092 121.205 119.950 0.272 0.000 2.664 278 F HA 0.933 5.460 4.527 -0.000 0.000 0.317 278 F C -1.733 174.061 175.800 -0.010 0.000 1.108 278 F CA -2.036 56.089 58.000 0.208 0.000 0.957 278 F CB 1.404 40.517 39.000 0.188 0.000 1.365 278 F HN 0.326 nan 8.300 nan 0.000 0.475 279 F N 0.703 120.423 119.950 -0.383 0.000 2.605 279 F HA 0.817 5.344 4.527 -0.000 0.000 0.320 279 F C -0.786 174.588 175.800 -0.710 0.000 1.159 279 F CA -1.097 56.478 58.000 -0.708 0.000 0.999 279 F CB 1.786 40.047 39.000 -1.232 0.000 1.258 279 F HN 0.995 nan 8.300 nan 0.000 0.464 280 G N 2.506 110.564 108.800 -1.237 0.000 2.677 280 G HA2 0.838 4.798 3.960 -0.000 0.000 0.291 280 G HA3 0.838 4.798 3.960 -0.000 0.000 0.291 280 G C -2.368 171.851 174.900 -1.135 0.000 1.435 280 G CA -0.391 43.970 45.100 -1.231 0.000 0.826 280 G HN 1.144 nan 8.290 nan 0.000 0.491 281 A N -0.465 122.047 122.820 -0.514 0.000 2.475 281 A HA 0.842 5.162 4.320 -0.000 0.000 0.301 281 A C -1.679 176.014 177.584 0.182 0.000 1.059 281 A CA -0.629 51.327 52.037 -0.136 0.000 0.710 281 A CB 2.094 20.959 19.000 -0.224 0.000 1.288 281 A HN 1.732 nan 8.150 nan 0.000 0.408 282 L N 0.905 122.360 121.223 0.387 0.000 2.385 282 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 282 L C -0.331 176.722 176.870 0.305 0.000 0.990 282 L CA -0.364 54.692 54.840 0.359 0.000 0.821 282 L CB 1.794 44.097 42.059 0.407 0.000 1.279 282 L HN 0.700 nan 8.230 nan 0.000 0.412 283 K N 5.184 125.644 120.400 0.100 0.000 2.276 283 K HA 0.502 4.822 4.320 -0.000 0.000 0.285 283 K C -0.983 175.512 176.600 -0.175 0.000 1.062 283 K CA -0.477 55.608 56.287 -0.335 0.000 0.918 283 K CB 0.562 32.771 32.500 -0.485 0.000 1.055 283 K HN 0.746 nan 8.250 nan 0.000 0.477 284 L N 5.126 126.252 121.223 -0.161 0.000 2.436 284 L HA 0.221 4.561 4.340 -0.000 0.000 0.265 284 L C 0.628 177.457 176.870 -0.069 0.000 1.168 284 L CA -0.650 54.159 54.840 -0.053 0.000 0.815 284 L CB 0.454 42.523 42.059 0.016 0.000 1.109 284 L HN 0.592 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -0.038 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 285 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502