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_j 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 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.514 118.070 114.554 0.004 0.000 2.900 143 T HA 0.487 4.837 4.350 0.000 0.000 0.295 143 T C -0.725 173.981 174.700 0.010 0.000 1.044 143 T CA -0.532 61.574 62.100 0.009 0.000 0.995 143 T CB 2.416 71.295 68.868 0.018 0.000 1.072 143 T HN 0.684 nan 8.240 nan 0.000 0.473 144 Q N 2.374 122.185 119.800 0.018 0.000 2.421 144 Q HA 0.231 4.571 4.340 0.000 0.000 0.242 144 Q C -0.704 175.329 176.000 0.056 0.000 1.024 144 Q CA -0.679 55.137 55.803 0.022 0.000 0.891 144 Q CB 0.610 29.363 28.738 0.025 0.000 1.222 144 Q HN 0.513 nan 8.270 nan 0.000 0.483 145 D N 1.713 122.144 120.400 0.051 0.000 2.368 145 D HA 0.240 4.880 4.640 0.000 0.000 0.240 145 D C -0.091 176.284 176.300 0.125 0.000 1.169 145 D CA 0.060 54.112 54.000 0.087 0.000 0.906 145 D CB 0.800 41.647 40.800 0.079 0.000 1.187 145 D HN 0.606 nan 8.370 nan 0.000 0.435 146 C N -0.063 119.317 119.300 0.134 0.000 3.289 146 C HA 0.759 5.219 4.460 0.000 0.000 0.354 146 C C -1.234 173.701 174.990 -0.092 0.000 1.201 146 C CA -1.168 57.918 59.018 0.113 0.000 1.199 146 C CB 0.068 27.943 27.740 0.226 0.000 1.511 146 C HN 0.689 nan 8.230 nan 0.000 0.506 147 L N 1.335 122.401 121.223 -0.262 0.000 2.445 147 L HA 0.806 5.146 4.340 0.000 0.000 0.262 147 L C -1.001 175.492 176.870 -0.629 0.000 0.974 147 L CA -0.075 54.437 54.840 -0.546 0.000 0.822 147 L CB 2.033 43.877 42.059 -0.358 0.000 1.339 147 L HN 1.044 nan 8.230 nan 0.000 0.409 148 Q N 3.655 122.969 119.800 -0.810 0.000 2.372 148 Q HA 0.695 5.035 4.340 0.000 0.000 0.273 148 Q C -2.112 173.684 176.000 -0.340 0.000 1.078 148 Q CA -0.713 54.795 55.803 -0.493 0.000 0.806 148 Q CB 2.412 30.995 28.738 -0.257 0.000 1.332 148 Q HN 0.728 nan 8.270 nan 0.000 0.435 149 L N 4.382 125.431 121.223 -0.290 0.000 2.370 149 L HA 0.705 5.045 4.340 0.000 0.000 0.266 149 L C -0.440 176.479 176.870 0.081 0.000 1.002 149 L CA -1.053 53.694 54.840 -0.154 0.000 0.818 149 L CB 1.987 43.808 42.059 -0.397 0.000 1.325 149 L HN 0.670 nan 8.230 nan 0.000 0.418 150 I N -0.897 119.871 120.570 0.330 0.000 2.828 150 I HA 0.818 4.988 4.170 0.000 0.000 0.302 150 I C 0.007 176.466 176.117 0.570 0.000 1.101 150 I CA -1.027 60.561 61.300 0.479 0.000 1.031 150 I CB 2.067 40.249 38.000 0.303 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.425 125.514 122.820 0.449 0.000 2.540 151 A HA 0.103 4.423 4.320 0.000 0.000 0.239 151 A C -0.277 177.357 177.584 0.083 0.000 1.061 151 A CA 0.286 52.388 52.037 0.109 0.000 0.758 151 A CB -0.137 18.851 19.000 -0.021 0.000 0.991 151 A HN 0.801 nan 8.150 nan 0.000 0.502 152 D N 1.714 122.117 120.400 0.004 0.000 2.467 152 D HA 0.292 4.932 4.640 0.000 0.000 0.220 152 D C 1.209 177.499 176.300 -0.017 0.000 1.103 152 D CA 0.340 54.350 54.000 0.017 0.000 0.886 152 D CB 0.345 41.156 40.800 0.019 0.000 1.025 152 D HN 0.380 nan 8.370 nan 0.000 0.514 153 S N 2.655 118.355 115.700 -0.001 0.000 2.537 153 S HA -0.109 4.361 4.470 0.000 0.000 0.240 153 S C 1.112 175.706 174.600 -0.010 0.000 0.981 153 S CA 0.367 58.561 58.200 -0.010 0.000 0.948 153 S CB 0.015 63.218 63.200 0.005 0.000 0.759 153 S HN 0.464 nan 8.310 nan 0.000 0.531 154 E N 1.096 121.293 120.200 -0.004 0.000 2.479 154 E HA 0.187 4.537 4.350 0.000 0.000 0.193 154 E C -0.134 176.460 176.600 -0.011 0.000 1.049 154 E CA 0.260 56.658 56.400 -0.003 0.000 0.870 154 E CB 0.409 30.112 29.700 0.006 0.000 0.944 154 E HN 0.441 nan 8.360 nan 0.000 0.492 155 T N 2.128 116.668 114.554 -0.023 0.000 2.907 155 T HA 0.403 4.753 4.350 0.000 0.000 0.292 155 T C -2.586 172.089 174.700 -0.043 0.000 1.043 155 T CA -1.344 60.738 62.100 -0.030 0.000 1.003 155 T CB 2.668 71.516 68.868 -0.034 0.000 1.084 155 T HN -0.066 nan 8.240 nan 0.000 0.483 156 P HA 0.273 nan 4.420 nan 0.000 0.284 156 P C -0.181 177.088 177.300 -0.052 0.000 1.258 156 P CA -0.470 62.606 63.100 -0.040 0.000 0.824 156 P CB 0.305 31.990 31.700 -0.025 0.000 1.038 157 T N -0.290 114.231 114.554 -0.056 0.000 2.946 157 T HA 0.188 4.538 4.350 0.000 0.000 0.311 157 T C 0.688 175.375 174.700 -0.021 0.000 1.063 157 T CA -0.337 61.727 62.100 -0.060 0.000 1.139 157 T CB -0.282 68.555 68.868 -0.052 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.926 123.497 120.570 0.000 0.000 2.371 158 I HA 0.167 4.337 4.170 0.000 0.000 0.290 158 I C 0.540 176.723 176.117 0.111 0.000 1.028 158 I CA -0.655 60.666 61.300 0.034 0.000 1.345 158 I CB 0.895 38.902 38.000 0.012 0.000 1.407 158 I HN 0.530 nan 8.210 nan 0.000 0.501 159 Q N 6.900 126.748 119.800 0.079 0.000 2.290 159 Q HA 0.383 4.723 4.340 0.000 0.000 0.259 159 Q C -0.582 175.486 176.000 0.113 0.000 0.941 159 Q CA -0.366 55.502 55.803 0.109 0.000 0.912 159 Q CB 2.133 30.907 28.738 0.060 0.000 1.244 159 Q HN 0.517 nan 8.270 nan 0.000 0.441 160 K N 0.861 121.380 120.400 0.198 0.000 3.278 160 K HA 0.279 4.599 4.320 0.000 0.000 0.200 160 K C -0.297 176.425 176.600 0.205 0.000 1.107 160 K CA -0.266 56.122 56.287 0.168 0.000 0.923 160 K CB 1.036 33.623 32.500 0.145 0.000 0.787 160 K HN 0.931 nan 8.250 nan 0.000 0.481 161 G N 1.007 109.886 108.800 0.132 0.000 3.106 161 G HA2 -0.285 3.675 3.960 0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 0.000 0.000 0.352 161 G C 0.375 175.318 174.900 0.071 0.000 0.563 161 G CA 0.391 45.542 45.100 0.086 0.000 0.945 161 G HN 0.363 nan 8.290 nan 0.000 0.470 162 S N 0.202 115.881 115.700 -0.034 0.000 1.811 162 S HA -0.261 4.209 4.470 0.000 0.000 0.234 162 S C 0.797 175.209 174.600 -0.314 0.000 0.947 162 S CA 2.079 60.145 58.200 -0.223 0.000 1.485 162 S CB -1.252 61.725 63.200 -0.371 0.000 1.892 162 S HN 1.370 nan 8.310 nan 0.000 0.542 163 Y N 1.022 121.348 120.300 0.043 0.000 2.528 163 Y HA 0.644 5.194 4.550 0.000 0.000 0.335 163 Y C 0.522 176.435 175.900 0.022 0.000 1.093 163 Y CA -0.614 57.477 58.100 -0.015 0.000 1.134 163 Y CB 1.702 40.149 38.460 -0.021 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 2.909 117.499 114.554 0.059 0.000 2.841 164 T HA 0.504 4.854 4.350 0.000 0.000 0.285 164 T C -1.290 173.331 174.700 -0.131 0.000 0.991 164 T CA -0.680 61.453 62.100 0.054 0.000 0.966 164 T CB 0.276 69.152 68.868 0.014 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.526 121.450 119.950 -0.043 0.000 2.450 165 F HA 0.582 5.109 4.527 0.000 0.000 0.332 165 F C 0.298 175.949 175.800 -0.250 0.000 1.093 165 F CA -1.170 56.761 58.000 -0.114 0.000 1.003 165 F CB 1.211 40.159 39.000 -0.087 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 V N 4.505 124.239 119.914 -0.300 0.000 2.583 166 V HA 0.258 4.378 4.120 0.000 0.000 0.287 166 V C -2.013 173.560 176.094 -0.869 0.000 1.051 166 V CA -1.629 60.258 62.300 -0.687 0.000 1.010 166 V CB 1.024 32.125 31.823 -1.203 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.139 nan 4.420 nan 0.000 0.284 167 P C -0.901 176.175 177.300 -0.374 0.000 1.343 167 P CA -0.357 62.523 63.100 -0.367 0.000 0.826 167 P CB 0.223 31.808 31.700 -0.190 0.000 0.956 168 W N 4.062 125.387 121.300 0.041 0.000 2.237 168 W HA 0.451 5.111 4.660 0.000 0.000 0.335 168 W C 0.141 176.681 176.519 0.035 0.000 1.230 168 W CA -0.766 56.608 57.345 0.049 0.000 1.253 168 W CB 0.776 30.281 29.460 0.075 0.000 1.129 168 W HN 0.206 nan 8.180 nan 0.000 0.590 169 L N 3.679 125.118 121.223 0.360 0.000 2.410 169 L HA 0.470 4.810 4.340 0.000 0.000 0.270 169 L C -1.007 175.965 176.870 0.169 0.000 0.983 169 L CA -1.082 53.878 54.840 0.200 0.000 0.822 169 L CB 1.359 43.510 42.059 0.154 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.311 124.594 121.223 0.099 0.000 2.477 170 L HA 0.208 4.548 4.340 0.000 0.000 0.272 170 L C 1.192 178.099 176.870 0.063 0.000 1.157 170 L CA 1.010 55.875 54.840 0.042 0.000 0.889 170 L CB 1.034 43.102 42.059 0.015 0.000 1.158 170 L HN 0.896 nan 8.230 nan 0.000 0.473 171 S N 5.140 120.868 115.700 0.046 0.000 2.356 171 S HA 0.200 4.670 4.470 0.000 0.000 0.219 171 S C 0.041 174.780 174.600 0.232 0.000 1.036 171 S CA 0.711 58.991 58.200 0.133 0.000 0.965 171 S CB -0.053 63.239 63.200 0.153 0.000 0.864 171 S HN 0.685 nan 8.310 nan 0.000 0.471 172 F N -0.200 119.755 119.950 0.008 0.000 2.725 172 F HA 0.600 5.127 4.527 -0.000 0.000 0.311 172 F C -1.398 174.400 175.800 -0.002 0.000 1.121 172 F CA -1.202 56.801 58.000 0.006 0.000 0.978 172 F CB 0.872 39.877 39.000 0.008 0.000 1.274 172 F HN -0.054 nan 8.300 nan 0.000 0.440 173 K N 3.868 124.292 120.400 0.041 0.000 2.507 173 K HA 0.588 4.908 4.320 0.000 0.000 0.252 173 K C -1.713 174.980 176.600 0.153 0.000 0.943 173 K CA -0.762 55.485 56.287 -0.066 0.000 0.808 173 K CB 1.990 34.458 32.500 -0.053 0.000 1.142 173 K HN 1.024 nan 8.250 nan 0.000 0.426 174 R N 3.040 123.644 120.500 0.173 0.000 2.534 174 R HA 0.511 4.851 4.340 0.000 0.000 0.301 174 R C -0.359 176.009 176.300 0.114 0.000 0.961 174 R CA 0.471 56.694 56.100 0.206 0.000 0.871 174 R CB 1.509 32.002 30.300 0.321 0.000 1.170 174 R HN 0.956 nan 8.270 nan 0.000 0.446 175 G N 1.418 110.267 108.800 0.082 0.000 2.660 175 G HA2 -0.295 3.665 3.960 0.000 0.000 0.215 175 G HA3 -0.295 3.665 3.960 0.000 0.000 0.215 175 G C 0.059 174.985 174.900 0.044 0.000 1.345 175 G CA 0.014 45.150 45.100 0.059 0.000 0.877 175 G HN 0.766 nan 8.290 nan 0.000 0.549 176 S N -1.659 114.066 115.700 0.041 0.000 2.666 176 S HA 0.594 5.064 4.470 0.000 0.000 0.239 176 S C 2.010 176.634 174.600 0.040 0.000 1.031 176 S CA 1.094 59.313 58.200 0.032 0.000 1.015 176 S CB 0.880 64.095 63.200 0.026 0.000 0.981 176 S HN 2.117 nan 8.310 nan 0.000 0.547 177 A N 1.492 124.352 122.820 0.067 0.000 2.016 177 A HA 0.481 4.801 4.320 0.000 0.000 0.217 177 A C 0.729 178.371 177.584 0.096 0.000 1.162 177 A CA 0.550 52.656 52.037 0.114 0.000 0.662 177 A CB -0.242 18.869 19.000 0.185 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.865 120.386 121.223 0.047 0.000 2.354 178 L HA 0.623 4.963 4.340 0.000 0.000 0.269 178 L C -0.474 176.354 176.870 -0.070 0.000 1.005 178 L CA -0.521 54.295 54.840 -0.041 0.000 0.819 178 L CB 2.154 44.173 42.059 -0.067 0.000 1.311 178 L HN 0.200 nan 8.230 nan 0.000 0.423 179 E N 0.678 120.818 120.200 -0.100 0.000 2.408 179 E HA 0.269 4.619 4.350 0.000 0.000 0.275 179 E C -1.601 174.937 176.600 -0.104 0.000 0.935 179 E CA -0.767 55.582 56.400 -0.085 0.000 0.775 179 E CB 2.949 32.615 29.700 -0.056 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.303 122.454 120.200 -0.081 0.000 2.197 180 E HA 0.233 4.583 4.350 0.000 0.000 0.281 180 E C -1.257 175.322 176.600 -0.035 0.000 0.995 180 E CA -0.317 56.043 56.400 -0.067 0.000 0.808 180 E CB 1.159 30.832 29.700 -0.045 0.000 1.093 180 E HN 0.286 nan 8.360 nan 0.000 0.394 181 K N 4.368 124.753 120.400 -0.024 0.000 2.637 181 K HA 0.098 4.418 4.320 0.000 0.000 0.248 181 K C -1.067 175.533 176.600 0.000 0.000 0.971 181 K CA -0.266 56.012 56.287 -0.016 0.000 0.858 181 K CB 0.735 33.217 32.500 -0.030 0.000 1.170 181 K HN 0.663 nan 8.250 nan 0.000 0.443 182 E N 3.213 123.416 120.200 0.006 0.000 2.228 182 E HA -0.350 4.000 4.350 0.000 0.000 0.213 182 E C -0.467 176.153 176.600 0.032 0.000 1.282 182 E CA 0.737 57.141 56.400 0.006 0.000 0.707 182 E CB -1.123 28.565 29.700 -0.019 0.000 1.150 182 E HN 0.910 nan 8.360 nan 0.000 0.362 183 N N -0.708 118.044 118.700 0.087 0.000 2.782 183 N HA -0.208 4.532 4.740 0.000 0.000 0.251 183 N C -0.701 174.971 175.510 0.269 0.000 1.101 183 N CA 1.778 54.950 53.050 0.202 0.000 0.764 183 N CB -0.171 38.405 38.487 0.148 0.000 1.122 183 N HN 0.350 nan 8.380 nan 0.000 0.561 184 K N 0.041 120.526 120.400 0.141 0.000 2.466 184 K HA 0.575 4.895 4.320 0.000 0.000 0.260 184 K C -0.302 176.302 176.600 0.006 0.000 1.011 184 K CA -0.685 55.676 56.287 0.123 0.000 0.871 184 K CB 1.683 34.224 32.500 0.069 0.000 1.404 184 K HN -0.009 nan 8.250 nan 0.000 0.450 185 I N 2.568 123.105 120.570 -0.056 0.000 2.315 185 I HA 0.183 4.353 4.170 0.000 0.000 0.291 185 I C -0.797 175.222 176.117 -0.165 0.000 1.006 185 I CA -0.850 60.332 61.300 -0.197 0.000 1.265 185 I CB 0.979 38.737 38.000 -0.403 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.570 129.703 121.223 -0.151 0.000 2.282 186 L HA 0.456 4.796 4.340 0.000 0.000 0.288 186 L C -0.397 176.375 176.870 -0.164 0.000 1.033 186 L CA -0.268 54.491 54.840 -0.135 0.000 0.807 186 L CB 1.526 43.530 42.059 -0.091 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.314 126.113 119.914 -0.190 0.000 2.530 187 V HA 0.330 4.450 4.120 0.000 0.000 0.282 187 V C 0.761 176.798 176.094 -0.095 0.000 1.048 187 V CA -0.390 61.788 62.300 -0.202 0.000 0.997 187 V CB 0.990 32.647 31.823 -0.276 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.789 123.170 120.400 -0.032 0.000 2.402 188 K HA 0.377 4.697 4.320 0.000 0.000 0.204 188 K C 0.003 176.621 176.600 0.031 0.000 1.056 188 K CA 0.099 56.383 56.287 -0.006 0.000 1.069 188 K CB 1.189 33.688 32.500 -0.001 0.000 0.888 188 K HN 0.699 nan 8.250 nan 0.000 0.546 189 E N 0.911 121.161 120.200 0.083 0.000 2.287 189 E HA 0.174 4.524 4.350 0.000 0.000 0.274 189 E C -1.241 175.452 176.600 0.155 0.000 0.896 189 E CA -0.235 56.225 56.400 0.100 0.000 0.788 189 E CB 1.887 31.648 29.700 0.102 0.000 1.244 189 E HN -0.143 nan 8.360 nan 0.000 0.408 190 T N 1.550 116.154 114.554 0.082 0.000 2.946 190 T HA 0.453 4.803 4.350 0.000 0.000 0.311 190 T C 0.335 175.078 174.700 0.072 0.000 1.063 190 T CA 0.528 62.674 62.100 0.077 0.000 1.139 190 T CB 0.791 69.667 68.868 0.014 0.000 0.994 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.153 110.001 108.800 0.081 0.000 2.317 191 G HA2 0.373 4.333 3.960 0.000 0.000 0.293 191 G HA3 0.373 4.333 3.960 0.000 0.000 0.293 191 G C -2.238 172.568 174.900 -0.156 0.000 1.287 191 G CA -0.987 44.043 45.100 -0.116 0.000 0.850 191 G HN 0.485 nan 8.290 nan 0.000 0.515 192 Y N -0.126 120.118 120.300 -0.093 0.000 2.326 192 Y HA 0.727 5.277 4.550 -0.000 0.000 0.337 192 Y C -0.110 175.703 175.900 -0.145 0.000 1.023 192 Y CA -0.259 57.853 58.100 0.021 0.000 1.143 192 Y CB 1.276 39.749 38.460 0.022 0.000 1.183 192 Y HN 0.365 nan 8.280 nan 0.000 0.485 193 F N 2.837 122.937 119.950 0.250 0.000 2.561 193 F HA 0.419 4.946 4.527 0.000 0.000 0.321 193 F C -0.822 175.148 175.800 0.284 0.000 1.065 193 F CA -1.478 56.650 58.000 0.214 0.000 0.934 193 F CB 1.314 40.383 39.000 0.115 0.000 1.215 193 F HN 0.263 nan 8.300 nan 0.000 0.471 194 F N 4.158 124.301 119.950 0.323 0.000 2.332 194 F HA 0.658 5.185 4.527 0.000 0.000 0.368 194 F C -0.864 175.104 175.800 0.280 0.000 1.110 194 F CA -0.995 57.155 58.000 0.250 0.000 1.087 194 F CB 0.160 39.271 39.000 0.185 0.000 1.235 194 F HN 0.236 nan 8.300 nan 0.000 0.470 195 I N 7.527 127.933 120.570 -0.273 0.000 2.437 195 I HA 0.377 4.547 4.170 0.000 0.000 0.298 195 I C -1.075 174.755 176.117 -0.478 0.000 0.984 195 I CA -1.059 60.088 61.300 -0.255 0.000 1.214 195 I CB 1.429 39.429 38.000 -0.000 0.000 1.365 195 I HN 0.597 nan 8.210 nan 0.000 0.469 196 Y N 2.647 122.717 120.300 -0.383 0.000 2.562 196 Y HA 0.915 5.465 4.550 -0.000 0.000 0.345 196 Y C -0.525 175.297 175.900 -0.130 0.000 1.045 196 Y CA -1.191 56.669 58.100 -0.399 0.000 1.028 196 Y CB 1.820 40.098 38.460 -0.303 0.000 1.297 196 Y HN 0.626 nan 8.280 nan 0.000 0.463 197 G N 1.766 110.440 108.800 -0.211 0.000 2.755 197 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 -2.576 172.126 174.900 -0.330 0.000 1.441 197 G CA -0.955 44.038 45.100 -0.179 0.000 0.964 197 G HN 0.894 nan 8.290 nan 0.000 0.540 198 Q N 0.729 120.206 119.800 -0.538 0.000 2.359 198 Q HA 0.742 5.082 4.340 0.000 0.000 0.274 198 Q C -1.773 173.944 176.000 -0.472 0.000 1.074 198 Q CA -0.732 54.804 55.803 -0.445 0.000 0.810 198 Q CB 2.933 31.356 28.738 -0.525 0.000 1.342 198 Q HN 0.487 nan 8.270 nan 0.000 0.427 199 V N 3.302 123.044 119.914 -0.286 0.000 2.841 199 V HA 0.451 4.571 4.120 0.000 0.000 0.310 199 V C -1.233 174.647 176.094 -0.357 0.000 1.090 199 V CA -0.910 61.150 62.300 -0.400 0.000 0.930 199 V CB 1.881 33.332 31.823 -0.620 0.000 1.014 199 V HN 0.776 nan 8.190 nan 0.000 0.425 200 L N 4.849 125.856 121.223 -0.361 0.000 2.262 200 L HA 0.579 4.919 4.340 0.000 0.000 0.288 200 L C -1.092 175.579 176.870 -0.333 0.000 1.035 200 L CA -0.059 54.655 54.840 -0.210 0.000 0.820 200 L CB 0.385 42.397 42.059 -0.079 0.000 1.204 200 L HN 0.541 nan 8.230 nan 0.000 0.424 201 Y N 2.554 122.860 120.300 0.009 0.000 2.313 201 Y HA 0.428 4.978 4.550 0.000 0.000 0.332 201 Y C 1.343 177.242 175.900 -0.001 0.000 1.071 201 Y CA -0.024 58.075 58.100 -0.002 0.000 1.169 201 Y CB 1.492 39.949 38.460 -0.006 0.000 1.192 201 Y HN 0.675 nan 8.280 nan 0.000 0.487 202 T N -2.319 112.306 114.554 0.118 0.000 3.288 202 T HA 0.127 4.477 4.350 0.000 0.000 0.293 202 T C -0.379 174.364 174.700 0.071 0.000 1.008 202 T CA -0.559 61.585 62.100 0.072 0.000 0.929 202 T CB -0.156 68.731 68.868 0.032 0.000 1.152 202 T HN 0.512 nan 8.240 nan 0.000 0.517 203 D N 1.250 121.712 120.400 0.103 0.000 2.255 203 D HA 0.312 4.952 4.640 0.000 0.000 0.249 203 D C 0.711 177.037 176.300 0.043 0.000 1.078 203 D CA -0.394 53.648 54.000 0.070 0.000 0.896 203 D CB 2.008 42.859 40.800 0.085 0.000 1.194 203 D HN 0.031 nan 8.370 nan 0.000 0.429 204 K N 0.635 121.055 120.400 0.034 0.000 2.418 204 K HA 0.052 4.372 4.320 0.000 0.000 0.195 204 K C 0.334 176.955 176.600 0.035 0.000 1.035 204 K CA 0.221 56.527 56.287 0.031 0.000 1.003 204 K CB -0.013 32.505 32.500 0.030 0.000 0.793 204 K HN 0.343 nan 8.250 nan 0.000 0.494 205 T N 1.003 115.574 114.554 0.029 0.000 2.939 205 T HA -0.125 4.225 4.350 0.000 0.000 0.319 205 T C 0.922 175.648 174.700 0.044 0.000 1.082 205 T CA 0.559 62.690 62.100 0.052 0.000 1.133 205 T CB 0.174 69.049 68.868 0.011 0.000 1.019 205 T HN 0.398 nan 8.240 nan 0.000 0.548 206 Y N 1.414 121.691 120.300 -0.038 0.000 2.298 206 Y HA 0.166 4.716 4.550 0.000 0.000 0.287 206 Y C 0.623 176.489 175.900 -0.056 0.000 1.164 206 Y CA 0.532 58.608 58.100 -0.039 0.000 1.229 206 Y CB 0.064 38.502 38.460 -0.035 0.000 0.977 206 Y HN 0.603 nan 8.280 nan 0.000 0.538 207 A N 1.376 123.647 122.820 -0.915 0.000 2.465 207 A HA 0.652 4.973 4.320 0.000 0.000 0.292 207 A C -0.945 176.300 177.584 -0.565 0.000 1.041 207 A CA -0.928 50.626 52.037 -0.805 0.000 0.718 207 A CB 1.083 19.395 19.000 -1.146 0.000 1.266 207 A HN 0.198 nan 8.150 nan 0.000 0.403 208 M N 0.917 120.214 119.600 -0.504 0.000 2.777 208 M HA 0.895 5.375 4.480 0.000 0.000 0.307 208 M C 0.480 176.302 176.300 -0.797 0.000 1.228 208 M CA -0.096 54.799 55.300 -0.675 0.000 0.871 208 M CB 1.699 33.783 32.600 -0.860 0.000 1.721 208 M HN 1.632 nan 8.290 nan 0.000 0.487 209 G N 0.166 108.394 108.800 -0.952 0.000 2.337 209 G HA2 0.454 4.414 3.960 0.000 0.000 0.298 209 G HA3 0.454 4.414 3.960 0.000 0.000 0.298 209 G C -2.009 172.835 174.900 -0.094 0.000 1.335 209 G CA -0.787 44.002 45.100 -0.518 0.000 0.875 209 G HN 1.087 nan 8.290 nan 0.000 0.579 210 H N -2.091 116.983 119.070 0.007 0.000 2.960 210 H HA 0.839 5.395 4.556 0.000 0.000 0.338 210 H C -0.945 174.362 175.328 -0.035 0.000 1.261 210 H CA -1.301 54.751 56.048 0.006 0.000 1.136 210 H CB 1.584 31.369 29.762 0.038 0.000 1.875 210 H HN 0.552 nan 8.280 nan 0.000 0.550 211 L N 1.425 122.689 121.223 0.068 0.000 2.362 211 L HA 0.474 4.814 4.340 0.000 0.000 0.275 211 L C -0.733 176.141 176.870 0.007 0.000 0.998 211 L CA -0.846 54.000 54.840 0.009 0.000 0.820 211 L CB 2.095 44.140 42.059 -0.023 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.253 123.851 120.570 0.047 0.000 2.307 212 I HA 0.251 4.421 4.170 0.000 0.000 0.287 212 I C -0.129 175.995 176.117 0.012 0.000 1.054 212 I CA -0.153 61.173 61.300 0.042 0.000 1.218 212 I CB 0.982 39.114 38.000 0.220 0.000 1.398 212 I HN 0.651 nan 8.210 nan 0.000 0.475 213 Q N 5.983 125.773 119.800 -0.017 0.000 2.248 213 Q HA 0.601 4.941 4.340 0.000 0.000 0.263 213 Q C -0.417 175.574 176.000 -0.015 0.000 1.007 213 Q CA -0.974 54.808 55.803 -0.035 0.000 0.877 213 Q CB 2.732 31.440 28.738 -0.050 0.000 1.315 213 Q HN 0.481 nan 8.270 nan 0.000 0.454 214 R N 1.061 121.535 120.500 -0.042 0.000 2.480 214 R HA 0.314 4.654 4.340 0.000 0.000 0.306 214 R C -1.211 175.063 176.300 -0.043 0.000 0.958 214 R CA -0.575 55.498 56.100 -0.045 0.000 0.861 214 R CB 0.961 31.222 30.300 -0.064 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.402 124.776 120.400 -0.044 0.000 2.300 215 K HA 0.201 4.521 4.320 0.000 0.000 0.264 215 K C -0.615 175.952 176.600 -0.054 0.000 1.083 215 K CA -0.478 55.784 56.287 -0.043 0.000 0.958 215 K CB 1.394 33.870 32.500 -0.039 0.000 1.318 215 K HN 0.393 nan 8.250 nan 0.000 0.448 216 K N 1.198 121.571 120.400 -0.044 0.000 2.489 216 K HA -0.053 4.267 4.320 0.000 0.000 0.278 216 K C 1.023 177.588 176.600 -0.058 0.000 1.000 216 K CA -0.197 56.063 56.287 -0.045 0.000 1.012 216 K CB 1.033 33.529 32.500 -0.006 0.000 0.903 216 K HN 0.249 nan 8.250 nan 0.000 0.485 217 V N 3.677 123.528 119.914 -0.104 0.000 2.878 217 V HA -0.064 4.056 4.120 0.000 0.000 0.250 217 V C 0.103 176.195 176.094 -0.004 0.000 1.075 217 V CA 0.955 63.190 62.300 -0.108 0.000 1.096 217 V CB -0.175 31.518 31.823 -0.217 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.511 118.507 119.070 -0.088 0.000 2.504 218 H HA 0.622 5.178 4.556 -0.000 0.000 0.322 218 H C -0.998 174.205 175.328 -0.208 0.000 1.055 218 H CA -0.765 55.178 56.048 -0.174 0.000 1.231 218 H CB 1.693 31.412 29.762 -0.071 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.907 124.653 119.914 -0.280 0.000 2.638 219 V HA 0.303 4.423 4.120 0.000 0.000 0.306 219 V C -0.858 174.962 176.094 -0.457 0.000 1.052 219 V CA -0.821 61.349 62.300 -0.216 0.000 0.885 219 V CB 1.426 33.187 31.823 -0.104 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.889 121.846 119.950 0.011 0.000 2.508 220 F HA 0.788 5.315 4.527 -0.000 0.000 0.325 220 F C 1.183 176.983 175.800 0.000 0.000 1.090 220 F CA 0.415 58.414 58.000 -0.002 0.000 0.945 220 F CB 1.823 40.820 39.000 -0.005 0.000 1.156 220 F HN 0.842 nan 8.300 nan 0.000 0.463 221 G N 2.291 111.192 108.800 0.168 0.000 2.672 221 G HA2 -0.392 3.568 3.960 0.000 0.000 0.324 221 G HA3 -0.392 3.568 3.960 0.000 0.000 0.324 221 G C 0.557 175.496 174.900 0.065 0.000 1.286 221 G CA 0.794 45.953 45.100 0.098 0.000 1.004 221 G HN 0.894 nan 8.290 nan 0.000 0.548 222 D N 1.612 122.046 120.400 0.058 0.000 2.352 222 D HA 0.163 4.803 4.640 0.000 0.000 0.236 222 D C 0.728 177.055 176.300 0.044 0.000 1.148 222 D CA 0.489 54.513 54.000 0.040 0.000 0.844 222 D CB -0.302 40.517 40.800 0.031 0.000 0.933 222 D HN 0.678 nan 8.370 nan 0.000 0.507 223 E N 0.177 120.415 120.200 0.064 0.000 2.418 223 E HA 0.173 4.523 4.350 0.000 0.000 0.261 223 E C -0.104 176.519 176.600 0.038 0.000 1.070 223 E CA -0.176 56.263 56.400 0.064 0.000 0.931 223 E CB 1.059 30.823 29.700 0.106 0.000 0.954 223 E HN 0.264 nan 8.360 nan 0.000 0.439 224 L N 1.971 123.212 121.223 0.030 0.000 2.289 224 L HA 0.071 4.411 4.340 0.000 0.000 0.285 224 L C 1.443 178.319 176.870 0.011 0.000 1.049 224 L CA -0.203 54.647 54.840 0.017 0.000 0.804 224 L CB 1.450 43.517 42.059 0.013 0.000 1.195 224 L HN 0.612 nan 8.230 nan 0.000 0.428 225 S N 2.743 118.444 115.700 0.001 0.000 2.453 225 S HA -0.021 4.449 4.470 0.000 0.000 0.231 225 S C 0.319 174.911 174.600 -0.014 0.000 1.005 225 S CA 0.188 58.384 58.200 -0.008 0.000 0.949 225 S CB -0.066 63.125 63.200 -0.016 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.158 123.373 121.223 -0.013 0.000 2.305 226 L HA 0.641 4.981 4.340 0.000 0.000 0.284 226 L C -1.139 175.716 176.870 -0.024 0.000 1.013 226 L CA -0.554 54.273 54.840 -0.022 0.000 0.819 226 L CB 1.803 43.849 42.059 -0.022 0.000 1.227 226 L HN 0.021 nan 8.230 nan 0.000 0.417 227 V N 3.373 123.265 119.914 -0.037 0.000 2.604 227 V HA 0.485 4.605 4.120 0.000 0.000 0.305 227 V C -0.066 175.982 176.094 -0.076 0.000 1.043 227 V CA -0.613 61.656 62.300 -0.050 0.000 0.888 227 V CB 2.161 33.952 31.823 -0.054 0.000 0.995 227 V HN 0.761 nan 8.190 nan 0.000 0.429 228 T N 6.144 120.649 114.554 -0.082 0.000 2.727 228 T HA 0.389 4.739 4.350 0.000 0.000 0.298 228 T C 1.205 175.788 174.700 -0.195 0.000 0.942 228 T CA -0.188 61.849 62.100 -0.103 0.000 0.997 228 T CB 0.724 69.553 68.868 -0.065 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.357 123.395 121.223 -0.309 0.000 2.068 229 L HA 0.249 4.589 4.340 0.000 0.000 0.204 229 L C -0.120 176.130 176.870 -1.034 0.000 1.076 229 L CA 1.185 55.578 54.840 -0.745 0.000 0.753 229 L CB 0.011 41.519 42.059 -0.919 0.000 0.910 229 L HN 0.531 nan 8.230 nan 0.000 0.439 230 F N -1.074 118.867 119.950 -0.015 0.000 2.619 230 F HA 0.499 5.026 4.527 -0.000 0.000 0.308 230 F C -0.266 175.499 175.800 -0.058 0.000 1.097 230 F CA -1.039 56.944 58.000 -0.028 0.000 0.953 230 F CB 1.460 40.441 39.000 -0.030 0.000 1.287 230 F HN -0.148 nan 8.300 nan 0.000 0.446 231 R N 0.885 121.444 120.500 0.099 0.000 2.574 231 R HA 0.813 5.153 4.340 0.000 0.000 0.288 231 R C -1.995 174.237 176.300 -0.114 0.000 1.004 231 R CA -0.517 55.556 56.100 -0.044 0.000 0.895 231 R CB 1.437 31.704 30.300 -0.054 0.000 1.191 231 R HN 0.802 nan 8.270 nan 0.000 0.444 232 c N 4.677 123.092 118.600 -0.309 0.000 2.358 232 c HA 0.795 5.365 4.570 0.000 0.000 0.342 232 c C -0.126 173.788 174.090 -0.293 0.000 1.234 232 c CA -0.519 55.624 56.329 -0.309 0.000 1.969 232 c CB 0.398 42.600 42.510 -0.514 0.000 2.346 232 c HN 0.913 nan 8.230 nan 0.000 0.525 233 I N 4.968 125.425 120.570 -0.189 0.000 2.680 233 I HA 0.411 4.581 4.170 0.000 0.000 0.291 233 I C -1.753 174.264 176.117 -0.167 0.000 1.244 233 I CA -0.146 61.026 61.300 -0.213 0.000 1.042 233 I CB 1.778 39.665 38.000 -0.188 0.000 1.277 233 I HN 0.573 nan 8.210 nan 0.000 0.423 234 Q N 5.588 125.258 119.800 -0.218 0.000 2.347 234 Q HA 0.440 4.780 4.340 0.000 0.000 0.271 234 Q C -1.280 174.608 176.000 -0.187 0.000 1.064 234 Q CA -0.859 54.854 55.803 -0.150 0.000 0.800 234 Q CB 2.659 31.347 28.738 -0.083 0.000 1.304 234 Q HN 0.613 nan 8.270 nan 0.000 0.438 235 N N 2.272 120.897 118.700 -0.125 0.000 2.520 235 N HA 0.288 5.028 4.740 0.000 0.000 0.273 235 N C -0.318 175.146 175.510 -0.077 0.000 1.155 235 N CA 0.211 53.190 53.050 -0.117 0.000 0.967 235 N CB 0.716 39.174 38.487 -0.048 0.000 1.092 235 N HN 0.392 nan 8.380 nan 0.000 0.457 236 M N 2.349 121.906 119.600 -0.073 0.000 2.578 236 M HA 0.503 4.983 4.480 0.000 0.000 0.321 236 M C -1.978 174.326 176.300 0.007 0.000 1.182 236 M CA -1.966 53.318 55.300 -0.027 0.000 0.965 236 M CB 1.085 33.664 32.600 -0.034 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.365 nan 4.420 nan 0.000 0.284 237 P C -0.424 176.892 177.300 0.027 0.000 1.292 237 P CA -0.238 62.876 63.100 0.024 0.000 0.800 237 P CB 1.330 33.044 31.700 0.022 0.000 1.188 238 E N -1.215 119.000 120.200 0.026 0.000 2.472 238 E HA 0.075 4.425 4.350 0.000 0.000 0.196 238 E C -0.168 176.445 176.600 0.021 0.000 1.033 238 E CA 0.411 56.826 56.400 0.025 0.000 0.886 238 E CB 0.257 29.970 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.090 113.477 114.554 0.021 0.000 2.881 239 T HA 0.458 4.808 4.350 0.000 0.000 0.291 239 T C 0.064 174.776 174.700 0.021 0.000 0.990 239 T CA -0.826 61.286 62.100 0.019 0.000 0.976 239 T CB 1.142 70.020 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.624 121.860 121.223 0.021 0.000 3.573 240 L HA -0.095 4.245 4.340 0.000 0.000 0.578 240 L C -2.441 174.446 176.870 0.028 0.000 1.299 240 L CA -0.602 54.252 54.840 0.023 0.000 0.914 240 L CB -1.500 40.571 42.059 0.021 0.000 1.563 240 L HN 0.518 nan 8.230 nan 0.000 0.860 241 P HA 0.227 nan 4.420 nan 0.000 0.271 241 P C -0.424 176.906 177.300 0.050 0.000 1.226 241 P CA 0.162 63.287 63.100 0.041 0.000 0.765 241 P CB 0.583 32.310 31.700 0.045 0.000 0.835 242 N N 2.227 120.960 118.700 0.055 0.000 2.751 242 N HA 0.209 4.949 4.740 0.000 0.000 0.234 242 N C -1.340 174.213 175.510 0.072 0.000 1.403 242 N CA -0.466 52.620 53.050 0.059 0.000 0.747 242 N CB 0.235 38.748 38.487 0.044 0.000 1.326 242 N HN 0.192 nan 8.380 nan 0.000 0.532 243 N N 0.481 119.244 118.700 0.106 0.000 2.354 243 N HA 0.368 5.108 4.740 0.000 0.000 0.287 243 N C -0.654 174.960 175.510 0.174 0.000 1.016 243 N CA -0.363 52.759 53.050 0.120 0.000 0.871 243 N CB 1.725 40.275 38.487 0.105 0.000 1.299 243 N HN 0.413 nan 8.380 nan 0.000 0.482 244 S N 0.302 116.085 115.700 0.139 0.000 2.672 244 S HA 0.593 5.063 4.470 0.000 0.000 0.276 244 S C -0.213 174.508 174.600 0.203 0.000 1.207 244 S CA -0.564 57.721 58.200 0.143 0.000 1.002 244 S CB 1.434 64.698 63.200 0.107 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.447 121.196 118.600 0.248 0.000 2.505 245 c HA 0.652 5.222 4.570 0.000 0.000 0.342 245 c C -1.426 172.857 174.090 0.322 0.000 1.121 245 c CA -0.579 55.921 56.329 0.285 0.000 1.306 245 c CB -0.141 42.595 42.510 0.376 0.000 1.897 245 c HN 0.912 nan 8.230 nan 0.000 0.446 246 Y N 3.702 124.077 120.300 0.125 0.000 2.429 246 Y HA 0.772 5.322 4.550 -0.000 0.000 0.342 246 Y C -0.141 175.814 175.900 0.092 0.000 1.004 246 Y CA -0.055 58.115 58.100 0.116 0.000 1.075 246 Y CB 1.740 40.266 38.460 0.111 0.000 1.214 246 Y HN 0.622 nan 8.280 nan 0.000 0.455 247 S N 3.576 119.103 115.700 -0.287 0.000 2.543 247 S HA 0.893 5.363 4.470 0.000 0.000 0.273 247 S C -1.845 172.455 174.600 -0.500 0.000 1.152 247 S CA 0.022 58.108 58.200 -0.189 0.000 0.910 247 S CB 0.719 63.869 63.200 -0.082 0.000 1.105 247 S HN 1.278 nan 8.310 nan 0.000 0.465 248 A N 2.285 124.842 122.820 -0.437 0.000 2.604 248 A HA 0.994 5.314 4.320 0.000 0.000 0.295 248 A C -0.100 176.972 177.584 -0.854 0.000 1.067 248 A CA -0.132 51.486 52.037 -0.698 0.000 0.683 248 A CB 1.195 19.921 19.000 -0.458 0.000 1.281 248 A HN 1.619 nan 8.150 nan 0.000 0.407 249 G N -0.433 107.614 108.800 -1.254 0.000 2.606 249 G HA2 0.583 4.543 3.960 0.000 0.000 0.300 249 G HA3 0.583 4.543 3.960 0.000 0.000 0.300 249 G C -1.538 173.320 174.900 -0.070 0.000 1.360 249 G CA -0.585 44.119 45.100 -0.660 0.000 0.783 249 G HN 0.776 nan 8.290 nan 0.000 0.484 250 I N 0.606 121.384 120.570 0.347 0.000 2.460 250 I HA 0.683 4.853 4.170 0.000 0.000 0.298 250 I C 0.354 176.751 176.117 0.466 0.000 0.989 250 I CA -0.707 60.844 61.300 0.418 0.000 1.173 250 I CB 1.890 40.095 38.000 0.342 0.000 1.338 250 I HN 0.751 nan 8.210 nan 0.000 0.456 251 A N 4.646 127.725 122.820 0.432 0.000 2.572 251 A HA 0.675 4.995 4.320 0.000 0.000 0.295 251 A C -1.199 176.600 177.584 0.358 0.000 1.072 251 A CA -0.760 51.477 52.037 0.333 0.000 0.691 251 A CB 1.834 20.962 19.000 0.212 0.000 1.291 251 A HN 0.602 nan 8.150 nan 0.000 0.404 252 K N 1.426 121.974 120.400 0.247 0.000 2.248 252 K HA 0.680 5.000 4.320 0.000 0.000 0.281 252 K C -1.405 175.223 176.600 0.047 0.000 1.054 252 K CA 0.067 56.392 56.287 0.063 0.000 0.903 252 K CB 0.215 32.674 32.500 -0.068 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.925 124.200 121.223 0.088 0.000 2.346 253 L HA 0.503 4.843 4.340 0.000 0.000 0.274 253 L C -0.285 176.583 176.870 -0.004 0.000 1.007 253 L CA -1.189 53.647 54.840 -0.006 0.000 0.818 253 L CB 1.991 43.934 42.059 -0.194 0.000 1.284 253 L HN 0.659 nan 8.230 nan 0.000 0.424 254 E N 1.280 121.440 120.200 -0.067 0.000 2.214 254 E HA 0.131 4.481 4.350 0.000 0.000 0.274 254 E C -0.616 175.916 176.600 -0.114 0.000 0.977 254 E CA -0.555 55.796 56.400 -0.082 0.000 0.827 254 E CB 1.361 30.983 29.700 -0.130 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.141 122.289 120.200 -0.086 0.000 2.498 255 E HA 0.095 4.445 4.350 0.000 0.000 0.252 255 E C 0.216 176.732 176.600 -0.140 0.000 1.025 255 E CA 1.103 57.455 56.400 -0.080 0.000 0.938 255 E CB -0.320 29.357 29.700 -0.039 0.000 0.947 255 E HN 0.779 nan 8.360 nan 0.000 0.478 256 G N 4.259 112.982 108.800 -0.130 0.000 2.255 256 G HA2 -0.179 3.781 3.960 0.000 0.000 0.196 256 G HA3 -0.179 3.781 3.960 0.000 0.000 0.196 256 G C -0.135 174.682 174.900 -0.140 0.000 0.998 256 G CA -0.092 44.928 45.100 -0.134 0.000 0.656 256 G HN 0.606 nan 8.290 nan 0.000 0.490 257 D N 1.318 121.624 120.400 -0.156 0.000 2.357 257 D HA 0.529 5.169 4.640 0.000 0.000 0.242 257 D C 0.476 176.696 176.300 -0.134 0.000 1.153 257 D CA 0.430 54.346 54.000 -0.141 0.000 0.918 257 D CB 0.822 41.533 40.800 -0.148 0.000 1.181 257 D HN 0.533 nan 8.370 nan 0.000 0.435 258 E N 0.179 120.316 120.200 -0.104 0.000 2.266 258 E HA 0.465 4.815 4.350 0.000 0.000 0.268 258 E C -0.666 175.899 176.600 -0.059 0.000 0.879 258 E CA -0.683 55.665 56.400 -0.087 0.000 0.762 258 E CB 2.097 31.764 29.700 -0.055 0.000 1.199 258 E HN 0.178 nan 8.360 nan 0.000 0.422 259 L N 2.804 124.001 121.223 -0.044 0.000 2.317 259 L HA 0.434 4.774 4.340 0.000 0.000 0.281 259 L C -0.289 176.703 176.870 0.203 0.000 1.024 259 L CA -0.615 54.258 54.840 0.055 0.000 0.810 259 L CB 1.335 43.401 42.059 0.012 0.000 1.240 259 L HN 0.556 nan 8.230 nan 0.000 0.427 260 Q N 3.223 123.143 119.800 0.201 0.000 2.379 260 Q HA 0.627 4.967 4.340 0.000 0.000 0.278 260 Q C -1.565 174.385 176.000 -0.084 0.000 1.068 260 Q CA -0.879 55.028 55.803 0.174 0.000 0.816 260 Q CB 2.996 31.850 28.738 0.192 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.914 122.968 121.223 -0.282 0.000 2.280 261 L HA 0.872 5.212 4.340 0.000 0.000 0.287 261 L C -1.356 175.362 176.870 -0.252 0.000 1.023 261 L CA -0.511 54.065 54.840 -0.441 0.000 0.819 261 L CB 1.215 42.770 42.059 -0.840 0.000 1.212 261 L HN 0.919 nan 8.230 nan 0.000 0.420 262 A N 6.335 128.965 122.820 -0.318 0.000 2.355 262 A HA 0.694 5.014 4.320 0.000 0.000 0.317 262 A C -0.758 176.668 177.584 -0.265 0.000 1.094 262 A CA -0.571 51.100 52.037 -0.610 0.000 0.764 262 A CB 1.044 19.565 19.000 -0.799 0.000 1.230 262 A HN 0.715 nan 8.150 nan 0.000 0.448 263 I N 4.160 124.583 120.570 -0.246 0.000 2.307 263 I HA 0.268 4.438 4.170 0.000 0.000 0.287 263 I C -1.892 174.256 176.117 0.051 0.000 1.054 263 I CA -1.931 59.367 61.300 -0.004 0.000 1.218 263 I CB 1.816 39.844 38.000 0.047 0.000 1.398 263 I HN 0.439 nan 8.210 nan 0.000 0.475 264 P HA 0.117 nan 4.420 nan 0.000 0.231 264 P C -0.605 176.613 177.300 -0.137 0.000 1.756 264 P CA 0.128 63.204 63.100 -0.041 0.000 0.990 264 P CB -0.100 31.599 31.700 -0.002 0.000 1.973 265 R N 0.800 121.243 120.500 -0.095 0.000 2.561 265 R HA 0.281 4.621 4.340 0.000 0.000 0.266 265 R C -0.423 175.851 176.300 -0.043 0.000 1.091 265 R CA -0.751 55.305 56.100 -0.073 0.000 0.927 265 R CB 1.783 32.058 30.300 -0.042 0.000 1.240 265 R HN 0.241 nan 8.270 nan 0.000 0.449 266 E N 2.164 122.340 120.200 -0.041 0.000 2.344 266 E HA -0.001 4.349 4.350 0.000 0.000 0.270 266 E C -0.043 176.559 176.600 0.004 0.000 1.021 266 E CA -0.062 56.330 56.400 -0.013 0.000 0.887 266 E CB 0.433 30.123 29.700 -0.017 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.545 120.255 118.700 0.017 0.000 2.688 267 N HA -0.217 4.523 4.740 0.000 0.000 0.258 267 N C -1.153 174.367 175.510 0.016 0.000 1.016 267 N CA 0.551 53.611 53.050 0.016 0.000 0.747 267 N CB -0.576 37.917 38.487 0.011 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.353 124.186 122.820 0.022 0.000 2.483 268 A HA 0.145 4.465 4.320 0.000 0.000 0.238 268 A C 0.672 178.276 177.584 0.032 0.000 1.070 268 A CA 0.217 52.279 52.037 0.042 0.000 0.770 268 A CB 0.397 19.439 19.000 0.070 0.000 1.008 268 A HN 0.339 nan 8.150 nan 0.000 0.497 269 Q N 1.647 121.480 119.800 0.054 0.000 2.503 269 Q HA 0.411 4.751 4.340 0.000 0.000 0.227 269 Q C -0.182 175.833 176.000 0.026 0.000 1.109 269 Q CA 0.171 55.994 55.803 0.033 0.000 0.922 269 Q CB 0.386 29.146 28.738 0.038 0.000 1.249 269 Q HN 0.722 nan 8.270 nan 0.000 0.530 270 I N -2.384 118.161 120.570 -0.042 0.000 3.170 270 I HA 0.689 4.859 4.170 0.000 0.000 0.312 270 I C -0.086 175.966 176.117 -0.107 0.000 1.085 270 I CA -1.141 60.082 61.300 -0.128 0.000 0.999 270 I CB 2.116 39.965 38.000 -0.252 0.000 1.233 270 I HN 0.117 nan 8.210 nan 0.000 0.467 271 S N 1.372 116.995 115.700 -0.129 0.000 2.525 271 S HA 0.567 5.037 4.470 0.000 0.000 0.290 271 S C 0.030 174.577 174.600 -0.087 0.000 1.152 271 S CA -0.790 57.363 58.200 -0.078 0.000 1.072 271 S CB 0.907 64.077 63.200 -0.049 0.000 1.027 271 S HN 0.624 nan 8.310 nan 0.000 0.500 272 L N 3.208 124.397 121.223 -0.057 0.000 2.928 272 L HA 0.353 4.693 4.340 0.000 0.000 0.246 272 L C -0.342 176.531 176.870 0.005 0.000 1.239 272 L CA -0.249 54.559 54.840 -0.053 0.000 1.035 272 L CB 0.003 42.021 42.059 -0.069 0.000 1.360 272 L HN 0.528 nan 8.230 nan 0.000 0.529 273 D N 0.689 121.106 120.400 0.028 0.000 2.308 273 D HA 0.110 4.750 4.640 0.000 0.000 0.251 273 D C 1.242 177.616 176.300 0.124 0.000 1.127 273 D CA 0.112 54.152 54.000 0.065 0.000 0.876 273 D CB 2.257 43.093 40.800 0.060 0.000 1.176 273 D HN 0.163 nan 8.370 nan 0.000 0.446 274 G N 1.699 110.584 108.800 0.142 0.000 2.625 274 G HA2 -0.208 3.752 3.960 0.000 0.000 0.214 274 G HA3 -0.208 3.752 3.960 0.000 0.000 0.214 274 G C 0.821 175.873 174.900 0.253 0.000 1.132 274 G CA 0.277 45.503 45.100 0.210 0.000 0.782 274 G HN 0.497 nan 8.290 nan 0.000 0.538 275 D N -0.773 119.753 120.400 0.209 0.000 2.369 275 D HA 0.091 4.731 4.640 0.000 0.000 0.211 275 D C 1.438 177.942 176.300 0.341 0.000 1.077 275 D CA -0.083 54.043 54.000 0.210 0.000 0.842 275 D CB 0.407 41.279 40.800 0.120 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.617 119.502 119.914 0.342 0.000 3.408 276 V HA 0.188 4.308 4.120 0.000 0.000 0.263 276 V C -0.253 175.917 176.094 0.126 0.000 1.503 276 V CA 0.750 63.203 62.300 0.255 0.000 1.046 276 V CB 0.974 32.872 31.823 0.125 0.000 0.851 276 V HN 0.126 nan 8.190 nan 0.000 0.435 277 T N 3.002 117.665 114.554 0.183 0.000 2.963 277 T HA 0.606 4.956 4.350 0.000 0.000 0.328 277 T C -0.966 173.939 174.700 0.343 0.000 1.048 277 T CA -0.182 61.947 62.100 0.048 0.000 1.033 277 T CB 0.453 69.312 68.868 -0.015 0.000 1.010 277 T HN 0.328 nan 8.240 nan 0.000 0.469 278 F N 1.076 121.197 119.950 0.285 0.000 2.664 278 F HA 0.934 5.461 4.527 0.000 0.000 0.317 278 F C -1.720 174.080 175.800 -0.000 0.000 1.108 278 F CA -2.018 56.115 58.000 0.223 0.000 0.957 278 F CB 1.406 40.523 39.000 0.195 0.000 1.365 278 F HN 0.324 nan 8.300 nan 0.000 0.475 279 F N 0.652 120.385 119.950 -0.363 0.000 2.605 279 F HA 0.817 5.345 4.527 0.000 0.000 0.320 279 F C -0.785 174.589 175.800 -0.709 0.000 1.159 279 F CA -1.085 56.496 58.000 -0.699 0.000 0.999 279 F CB 1.794 40.047 39.000 -1.245 0.000 1.258 279 F HN 0.998 nan 8.300 nan 0.000 0.464 280 G N 2.452 110.503 108.800 -1.248 0.000 2.660 280 G HA2 0.840 4.800 3.960 0.000 0.000 0.290 280 G HA3 0.840 4.800 3.960 0.000 0.000 0.290 280 G C -2.386 171.823 174.900 -1.152 0.000 1.432 280 G CA -0.373 43.981 45.100 -1.243 0.000 0.807 280 G HN 1.166 nan 8.290 nan 0.000 0.485 281 A N -0.513 121.990 122.820 -0.527 0.000 2.475 281 A HA 0.840 5.160 4.320 0.000 0.000 0.301 281 A C -1.700 175.991 177.584 0.178 0.000 1.059 281 A CA -0.627 51.324 52.037 -0.142 0.000 0.710 281 A CB 2.093 20.957 19.000 -0.227 0.000 1.288 281 A HN 1.763 nan 8.150 nan 0.000 0.408 282 L N 0.930 122.386 121.223 0.388 0.000 2.385 282 L HA 0.637 4.977 4.340 0.000 0.000 0.273 282 L C -0.310 176.745 176.870 0.309 0.000 0.990 282 L CA -0.362 54.696 54.840 0.363 0.000 0.821 282 L CB 1.759 44.063 42.059 0.409 0.000 1.279 282 L HN 0.703 nan 8.230 nan 0.000 0.412 283 K N 5.221 125.688 120.400 0.111 0.000 2.258 283 K HA 0.498 4.818 4.320 0.000 0.000 0.284 283 K C -0.986 175.511 176.600 -0.171 0.000 1.051 283 K CA -0.474 55.620 56.287 -0.321 0.000 0.923 283 K CB 0.567 32.792 32.500 -0.458 0.000 1.046 283 K HN 0.751 nan 8.250 nan 0.000 0.474 284 L N 5.136 126.259 121.223 -0.166 0.000 2.436 284 L HA 0.225 4.565 4.340 0.000 0.000 0.265 284 L C 0.618 177.447 176.870 -0.068 0.000 1.168 284 L CA -0.667 54.142 54.840 -0.053 0.000 0.815 284 L CB 0.468 42.538 42.059 0.018 0.000 1.109 284 L HN 0.597 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.037 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502