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_l 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 3.511 118.068 114.554 0.005 0.000 2.906 143 T HA 0.493 4.843 4.350 0.001 0.000 0.295 143 T C -0.735 173.973 174.700 0.013 0.000 1.061 143 T CA -0.533 61.574 62.100 0.011 0.000 1.000 143 T CB 2.408 71.288 68.868 0.020 0.000 1.103 143 T HN 0.685 nan 8.240 nan 0.000 0.486 144 Q N 2.349 122.162 119.800 0.021 0.000 2.390 144 Q HA 0.239 4.579 4.340 0.001 0.000 0.249 144 Q C -0.729 175.308 176.000 0.061 0.000 0.996 144 Q CA -0.694 55.125 55.803 0.026 0.000 0.899 144 Q CB 0.634 29.388 28.738 0.028 0.000 1.216 144 Q HN 0.512 nan 8.270 nan 0.000 0.465 145 D N 1.751 122.186 120.400 0.058 0.000 2.362 145 D HA 0.255 4.895 4.640 0.001 0.000 0.242 145 D C -0.117 176.261 176.300 0.131 0.000 1.132 145 D CA 0.029 54.085 54.000 0.093 0.000 0.907 145 D CB 0.810 41.661 40.800 0.085 0.000 1.195 145 D HN 0.603 nan 8.370 nan 0.000 0.429 146 C N -0.066 119.316 119.300 0.136 0.000 3.289 146 C HA 0.755 5.215 4.460 0.001 0.000 0.354 146 C C -1.203 173.733 174.990 -0.089 0.000 1.201 146 C CA -1.172 57.915 59.018 0.114 0.000 1.199 146 C CB 0.054 27.932 27.740 0.229 0.000 1.511 146 C HN 0.686 nan 8.230 nan 0.000 0.506 147 L N 1.380 122.448 121.223 -0.258 0.000 2.422 147 L HA 0.803 5.143 4.340 0.001 0.000 0.264 147 L C -0.945 175.548 176.870 -0.628 0.000 0.984 147 L CA -0.069 54.445 54.840 -0.543 0.000 0.819 147 L CB 2.014 43.858 42.059 -0.358 0.000 1.330 147 L HN 1.037 nan 8.230 nan 0.000 0.410 148 Q N 3.694 123.006 119.800 -0.813 0.000 2.372 148 Q HA 0.699 5.039 4.340 0.001 0.000 0.273 148 Q C -2.102 173.697 176.000 -0.335 0.000 1.078 148 Q CA -0.721 54.790 55.803 -0.486 0.000 0.806 148 Q CB 2.420 31.015 28.738 -0.239 0.000 1.332 148 Q HN 0.725 nan 8.270 nan 0.000 0.435 149 L N 4.327 125.379 121.223 -0.285 0.000 2.370 149 L HA 0.700 5.041 4.340 0.001 0.000 0.266 149 L C -0.459 176.462 176.870 0.084 0.000 1.002 149 L CA -1.058 53.691 54.840 -0.151 0.000 0.818 149 L CB 2.012 43.831 42.059 -0.400 0.000 1.325 149 L HN 0.675 nan 8.230 nan 0.000 0.418 150 I N -0.878 119.890 120.570 0.331 0.000 2.828 150 I HA 0.819 4.989 4.170 0.001 0.000 0.302 150 I C 0.021 176.481 176.117 0.572 0.000 1.101 150 I CA -1.009 60.579 61.300 0.481 0.000 1.031 150 I CB 2.068 40.251 38.000 0.304 0.000 1.231 150 I HN 0.620 nan 8.210 nan 0.000 0.427 151 A N 2.447 125.537 122.820 0.449 0.000 2.540 151 A HA 0.107 4.427 4.320 0.001 0.000 0.239 151 A C -0.284 177.348 177.584 0.080 0.000 1.061 151 A CA 0.287 52.386 52.037 0.102 0.000 0.758 151 A CB -0.134 18.851 19.000 -0.025 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.648 122.047 120.400 -0.001 0.000 2.467 152 D HA 0.295 4.935 4.640 0.001 0.000 0.220 152 D C 1.215 177.503 176.300 -0.020 0.000 1.103 152 D CA 0.329 54.338 54.000 0.015 0.000 0.886 152 D CB 0.351 41.161 40.800 0.018 0.000 1.025 152 D HN 0.380 nan 8.370 nan 0.000 0.514 153 S N 2.659 118.357 115.700 -0.003 0.000 2.537 153 S HA -0.118 4.353 4.470 0.001 0.000 0.240 153 S C 1.129 175.723 174.600 -0.011 0.000 0.981 153 S CA 0.396 58.589 58.200 -0.012 0.000 0.948 153 S CB -0.002 63.200 63.200 0.003 0.000 0.759 153 S HN 0.466 nan 8.310 nan 0.000 0.531 154 E N 1.098 121.294 120.200 -0.005 0.000 2.479 154 E HA 0.183 4.533 4.350 0.001 0.000 0.193 154 E C -0.125 176.468 176.600 -0.012 0.000 1.049 154 E CA 0.270 56.668 56.400 -0.004 0.000 0.870 154 E CB 0.374 30.077 29.700 0.005 0.000 0.944 154 E HN 0.448 nan 8.360 nan 0.000 0.492 155 T N 2.161 116.701 114.554 -0.024 0.000 2.907 155 T HA 0.399 4.749 4.350 0.001 0.000 0.292 155 T C -2.584 172.090 174.700 -0.044 0.000 1.043 155 T CA -1.348 60.733 62.100 -0.031 0.000 1.003 155 T CB 2.673 71.520 68.868 -0.036 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.269 nan 4.420 nan 0.000 0.284 156 P C -0.169 177.100 177.300 -0.053 0.000 1.258 156 P CA -0.470 62.606 63.100 -0.040 0.000 0.824 156 P CB 0.322 32.006 31.700 -0.026 0.000 1.038 157 T N -0.186 114.334 114.554 -0.056 0.000 2.946 157 T HA 0.182 4.533 4.350 0.001 0.000 0.311 157 T C 0.696 175.383 174.700 -0.021 0.000 1.063 157 T CA -0.337 61.727 62.100 -0.060 0.000 1.139 157 T CB -0.279 68.558 68.868 -0.052 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.923 123.493 120.570 0.001 0.000 2.371 158 I HA 0.164 4.334 4.170 0.001 0.000 0.290 158 I C 0.539 176.725 176.117 0.114 0.000 1.028 158 I CA -0.653 60.669 61.300 0.036 0.000 1.345 158 I CB 0.878 38.888 38.000 0.015 0.000 1.407 158 I HN 0.529 nan 8.210 nan 0.000 0.501 159 Q N 6.908 126.756 119.800 0.080 0.000 2.290 159 Q HA 0.381 4.721 4.340 0.001 0.000 0.259 159 Q C -0.571 175.498 176.000 0.116 0.000 0.941 159 Q CA -0.350 55.520 55.803 0.111 0.000 0.912 159 Q CB 2.103 30.878 28.738 0.061 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.871 121.392 120.400 0.202 0.000 3.278 160 K HA 0.280 4.601 4.320 0.001 0.000 0.200 160 K C -0.295 176.430 176.600 0.209 0.000 1.107 160 K CA -0.265 56.126 56.287 0.173 0.000 0.923 160 K CB 1.036 33.628 32.500 0.153 0.000 0.787 160 K HN 0.929 nan 8.250 nan 0.000 0.481 161 G N 0.999 109.880 108.800 0.135 0.000 3.106 161 G HA2 -0.286 3.675 3.960 0.001 0.000 0.352 161 G HA3 -0.286 3.675 3.960 0.001 0.000 0.352 161 G C 0.379 175.322 174.900 0.072 0.000 0.563 161 G CA 0.377 45.529 45.100 0.087 0.000 0.945 161 G HN 0.361 nan 8.290 nan 0.000 0.470 162 S N 0.225 115.904 115.700 -0.035 0.000 1.811 162 S HA -0.265 4.206 4.470 0.001 0.000 0.234 162 S C 0.805 175.215 174.600 -0.316 0.000 0.947 162 S CA 2.102 60.166 58.200 -0.226 0.000 1.485 162 S CB -1.252 61.725 63.200 -0.372 0.000 1.892 162 S HN 1.370 nan 8.310 nan 0.000 0.542 163 Y N 1.017 121.342 120.300 0.042 0.000 2.528 163 Y HA 0.641 5.191 4.550 0.000 0.000 0.335 163 Y C 0.520 176.429 175.900 0.016 0.000 1.093 163 Y CA -0.620 57.469 58.100 -0.018 0.000 1.134 163 Y CB 1.703 40.147 38.460 -0.028 0.000 1.253 163 Y HN -0.004 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 0.500 4.850 4.350 0.001 0.000 0.285 164 T C -1.285 173.324 174.700 -0.151 0.000 0.991 164 T CA -0.680 61.448 62.100 0.046 0.000 0.966 164 T CB 0.261 69.135 68.868 0.011 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.587 121.512 119.950 -0.043 0.000 2.450 165 F HA 0.560 5.087 4.527 0.001 0.000 0.332 165 F C 0.317 175.967 175.800 -0.250 0.000 1.093 165 F CA -1.162 56.769 58.000 -0.114 0.000 1.003 165 F CB 1.199 40.147 39.000 -0.087 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.735 124.469 119.914 -0.299 0.000 2.583 166 V HA 0.233 4.353 4.120 0.001 0.000 0.287 166 V C -1.988 173.580 176.094 -0.878 0.000 1.051 166 V CA -1.598 60.289 62.300 -0.689 0.000 1.010 166 V CB 0.902 32.004 31.823 -1.201 0.000 0.988 166 V HN 0.487 nan 8.190 nan 0.000 0.478 167 P HA 0.129 nan 4.420 nan 0.000 0.279 167 P C -0.873 176.196 177.300 -0.386 0.000 1.318 167 P CA -0.341 62.536 63.100 -0.372 0.000 0.819 167 P CB 0.210 31.794 31.700 -0.192 0.000 0.927 168 W N 4.073 125.397 121.300 0.040 0.000 2.237 168 W HA 0.447 5.107 4.660 0.001 0.000 0.335 168 W C 0.151 176.690 176.519 0.034 0.000 1.230 168 W CA -0.766 56.608 57.345 0.048 0.000 1.253 168 W CB 0.755 30.259 29.460 0.073 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.795 125.234 121.223 0.359 0.000 2.409 169 L HA 0.460 4.801 4.340 0.001 0.000 0.272 169 L C -0.975 175.998 176.870 0.171 0.000 0.980 169 L CA -1.075 53.885 54.840 0.200 0.000 0.826 169 L CB 1.301 43.453 42.059 0.154 0.000 1.268 169 L HN 0.365 nan 8.230 nan 0.000 0.407 170 L N 3.419 124.702 121.223 0.100 0.000 2.562 170 L HA 0.182 4.522 4.340 0.001 0.000 0.271 170 L C 1.223 178.131 176.870 0.063 0.000 1.167 170 L CA 1.026 55.892 54.840 0.043 0.000 0.917 170 L CB 0.971 43.039 42.059 0.015 0.000 1.187 170 L HN 0.902 nan 8.230 nan 0.000 0.482 171 S N 5.206 120.935 115.700 0.048 0.000 2.371 171 S HA 0.185 4.655 4.470 0.001 0.000 0.221 171 S C 0.064 174.806 174.600 0.236 0.000 1.036 171 S CA 0.738 59.021 58.200 0.137 0.000 0.965 171 S CB -0.065 63.233 63.200 0.163 0.000 0.845 171 S HN 0.692 nan 8.310 nan 0.000 0.475 172 F N -0.295 119.661 119.950 0.010 0.000 2.740 172 F HA 0.596 5.123 4.527 0.001 0.000 0.312 172 F C -1.407 174.393 175.800 -0.001 0.000 1.121 172 F CA -1.205 56.800 58.000 0.007 0.000 0.977 172 F CB 0.856 39.861 39.000 0.009 0.000 1.265 172 F HN -0.058 nan 8.300 nan 0.000 0.443 173 K N 3.861 124.285 120.400 0.040 0.000 2.507 173 K HA 0.579 4.900 4.320 0.001 0.000 0.252 173 K C -1.727 174.962 176.600 0.148 0.000 0.943 173 K CA -0.756 55.490 56.287 -0.068 0.000 0.808 173 K CB 1.973 34.441 32.500 -0.054 0.000 1.142 173 K HN 1.020 nan 8.250 nan 0.000 0.426 174 R N 3.040 123.640 120.500 0.167 0.000 2.534 174 R HA 0.509 4.850 4.340 0.001 0.000 0.301 174 R C -0.352 176.016 176.300 0.113 0.000 0.961 174 R CA 0.479 56.701 56.100 0.204 0.000 0.871 174 R CB 1.510 32.003 30.300 0.322 0.000 1.170 174 R HN 0.958 nan 8.270 nan 0.000 0.446 175 G N 1.423 110.273 108.800 0.083 0.000 2.660 175 G HA2 -0.294 3.666 3.960 0.001 0.000 0.215 175 G HA3 -0.294 3.666 3.960 0.001 0.000 0.215 175 G C 0.048 174.975 174.900 0.045 0.000 1.345 175 G CA 0.011 45.147 45.100 0.061 0.000 0.877 175 G HN 0.755 nan 8.290 nan 0.000 0.549 176 S N -1.669 114.056 115.700 0.042 0.000 2.733 176 S HA 0.595 5.066 4.470 0.001 0.000 0.247 176 S C 1.984 176.608 174.600 0.039 0.000 1.043 176 S CA 1.087 59.306 58.200 0.032 0.000 1.066 176 S CB 0.895 64.111 63.200 0.027 0.000 1.045 176 S HN 2.113 nan 8.310 nan 0.000 0.586 177 A N 1.477 124.337 122.820 0.068 0.000 2.016 177 A HA 0.488 4.808 4.320 0.001 0.000 0.217 177 A C 0.718 178.354 177.584 0.086 0.000 1.162 177 A CA 0.554 52.658 52.037 0.113 0.000 0.662 177 A CB -0.233 18.884 19.000 0.194 0.000 0.812 177 A HN 0.543 nan 8.150 nan 0.000 0.450 178 L N -0.929 120.317 121.223 0.038 0.000 2.354 178 L HA 0.624 4.964 4.340 0.001 0.000 0.269 178 L C -0.476 176.349 176.870 -0.074 0.000 1.005 178 L CA -0.529 54.281 54.840 -0.050 0.000 0.819 178 L CB 2.178 44.188 42.059 -0.081 0.000 1.311 178 L HN 0.196 nan 8.230 nan 0.000 0.423 179 E N 0.639 120.777 120.200 -0.103 0.000 2.408 179 E HA 0.268 4.618 4.350 0.001 0.000 0.275 179 E C -1.611 174.925 176.600 -0.106 0.000 0.935 179 E CA -0.766 55.582 56.400 -0.087 0.000 0.775 179 E CB 2.946 32.611 29.700 -0.058 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.316 122.466 120.200 -0.083 0.000 2.197 180 E HA 0.232 4.583 4.350 0.001 0.000 0.281 180 E C -1.257 175.321 176.600 -0.036 0.000 0.995 180 E CA -0.311 56.049 56.400 -0.067 0.000 0.808 180 E CB 1.161 30.834 29.700 -0.045 0.000 1.093 180 E HN 0.285 nan 8.360 nan 0.000 0.394 181 K N 4.353 124.738 120.400 -0.024 0.000 2.637 181 K HA 0.097 4.417 4.320 0.001 0.000 0.248 181 K C -1.053 175.547 176.600 -0.000 0.000 0.971 181 K CA -0.271 56.006 56.287 -0.016 0.000 0.858 181 K CB 0.756 33.237 32.500 -0.031 0.000 1.170 181 K HN 0.660 nan 8.250 nan 0.000 0.443 182 E N 3.209 123.412 120.200 0.005 0.000 2.228 182 E HA -0.352 3.998 4.350 0.001 0.000 0.213 182 E C -0.459 176.160 176.600 0.032 0.000 1.282 182 E CA 0.741 57.143 56.400 0.005 0.000 0.707 182 E CB -1.113 28.575 29.700 -0.020 0.000 1.150 182 E HN 0.903 nan 8.360 nan 0.000 0.362 183 N N -0.701 118.050 118.700 0.086 0.000 2.782 183 N HA -0.205 4.535 4.740 0.001 0.000 0.251 183 N C -0.730 174.941 175.510 0.267 0.000 1.101 183 N CA 1.759 54.930 53.050 0.202 0.000 0.764 183 N CB -0.175 38.400 38.487 0.147 0.000 1.122 183 N HN 0.347 nan 8.380 nan 0.000 0.561 184 K N 0.084 120.567 120.400 0.139 0.000 2.444 184 K HA 0.565 4.886 4.320 0.001 0.000 0.252 184 K C -0.277 176.327 176.600 0.007 0.000 0.993 184 K CA -0.683 55.676 56.287 0.120 0.000 0.847 184 K CB 1.701 34.241 32.500 0.067 0.000 1.340 184 K HN -0.004 nan 8.250 nan 0.000 0.446 185 I N 2.647 123.184 120.570 -0.055 0.000 2.315 185 I HA 0.173 4.344 4.170 0.001 0.000 0.291 185 I C -0.749 175.269 176.117 -0.166 0.000 1.006 185 I CA -0.815 60.367 61.300 -0.197 0.000 1.265 185 I CB 0.899 38.659 38.000 -0.400 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.612 129.744 121.223 -0.152 0.000 2.282 186 L HA 0.455 4.795 4.340 0.001 0.000 0.288 186 L C -0.381 176.388 176.870 -0.168 0.000 1.033 186 L CA -0.270 54.488 54.840 -0.137 0.000 0.807 186 L CB 1.512 43.515 42.059 -0.093 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.283 126.080 119.914 -0.195 0.000 2.530 187 V HA 0.326 4.446 4.120 0.001 0.000 0.282 187 V C 0.766 176.798 176.094 -0.103 0.000 1.048 187 V CA -0.387 61.787 62.300 -0.210 0.000 0.997 187 V CB 0.977 32.629 31.823 -0.286 0.000 0.987 187 V HN 0.776 nan 8.190 nan 0.000 0.477 188 K N 2.721 123.096 120.400 -0.042 0.000 2.402 188 K HA 0.375 4.695 4.320 0.001 0.000 0.204 188 K C 0.004 176.619 176.600 0.026 0.000 1.056 188 K CA 0.100 56.380 56.287 -0.011 0.000 1.069 188 K CB 1.203 33.700 32.500 -0.005 0.000 0.888 188 K HN 0.704 nan 8.250 nan 0.000 0.546 189 E N 0.909 121.154 120.200 0.076 0.000 2.287 189 E HA 0.179 4.529 4.350 0.001 0.000 0.274 189 E C -1.246 175.447 176.600 0.155 0.000 0.896 189 E CA -0.250 56.209 56.400 0.098 0.000 0.788 189 E CB 1.912 31.675 29.700 0.104 0.000 1.244 189 E HN -0.148 nan 8.360 nan 0.000 0.408 190 T N 1.582 116.185 114.554 0.082 0.000 2.940 190 T HA 0.466 4.817 4.350 0.001 0.000 0.309 190 T C 0.323 175.066 174.700 0.071 0.000 1.056 190 T CA 0.473 62.619 62.100 0.076 0.000 1.137 190 T CB 0.810 69.686 68.868 0.014 0.000 0.976 190 T HN 0.712 nan 8.240 nan 0.000 0.547 191 G N 1.230 110.078 108.800 0.079 0.000 2.317 191 G HA2 0.376 4.336 3.960 0.001 0.000 0.293 191 G HA3 0.376 4.336 3.960 0.001 0.000 0.293 191 G C -2.248 172.549 174.900 -0.173 0.000 1.287 191 G CA -0.974 44.054 45.100 -0.121 0.000 0.850 191 G HN 0.482 nan 8.290 nan 0.000 0.515 192 Y N -0.104 120.129 120.300 -0.111 0.000 2.326 192 Y HA 0.729 5.280 4.550 0.001 0.000 0.337 192 Y C -0.138 175.654 175.900 -0.179 0.000 1.023 192 Y CA -0.291 57.811 58.100 0.003 0.000 1.143 192 Y CB 1.296 39.763 38.460 0.011 0.000 1.183 192 Y HN 0.364 nan 8.280 nan 0.000 0.485 193 F N 2.863 122.963 119.950 0.250 0.000 2.561 193 F HA 0.420 4.947 4.527 0.000 0.000 0.321 193 F C -0.814 175.157 175.800 0.285 0.000 1.065 193 F CA -1.464 56.665 58.000 0.215 0.000 0.934 193 F CB 1.312 40.380 39.000 0.113 0.000 1.215 193 F HN 0.262 nan 8.300 nan 0.000 0.471 194 F N 4.191 124.334 119.950 0.321 0.000 2.332 194 F HA 0.658 5.186 4.527 0.000 0.000 0.368 194 F C -0.852 175.115 175.800 0.279 0.000 1.110 194 F CA -1.031 57.118 58.000 0.249 0.000 1.087 194 F CB 0.137 39.247 39.000 0.183 0.000 1.235 194 F HN 0.237 nan 8.300 nan 0.000 0.470 195 I N 7.410 127.807 120.570 -0.289 0.000 2.437 195 I HA 0.392 4.562 4.170 0.001 0.000 0.298 195 I C -1.083 174.729 176.117 -0.508 0.000 0.984 195 I CA -1.080 60.055 61.300 -0.275 0.000 1.214 195 I CB 1.486 39.480 38.000 -0.011 0.000 1.365 195 I HN 0.600 nan 8.210 nan 0.000 0.469 196 Y N 2.430 122.487 120.300 -0.405 0.000 2.544 196 Y HA 0.903 5.453 4.550 0.000 0.000 0.342 196 Y C -0.564 175.250 175.900 -0.144 0.000 1.062 196 Y CA -1.171 56.678 58.100 -0.417 0.000 1.023 196 Y CB 1.762 40.029 38.460 -0.321 0.000 1.308 196 Y HN 0.634 nan 8.280 nan 0.000 0.457 197 G N 1.819 110.476 108.800 -0.238 0.000 2.759 197 G HA2 0.494 4.454 3.960 0.001 0.000 0.297 197 G HA3 0.494 4.454 3.960 0.001 0.000 0.297 197 G C -2.569 172.121 174.900 -0.349 0.000 1.434 197 G CA -0.952 44.027 45.100 -0.202 0.000 0.980 197 G HN 0.886 nan 8.290 nan 0.000 0.531 198 Q N 0.732 120.197 119.800 -0.557 0.000 2.359 198 Q HA 0.735 5.076 4.340 0.001 0.000 0.274 198 Q C -1.765 173.948 176.000 -0.478 0.000 1.074 198 Q CA -0.726 54.801 55.803 -0.461 0.000 0.810 198 Q CB 2.931 31.351 28.738 -0.530 0.000 1.342 198 Q HN 0.480 nan 8.270 nan 0.000 0.427 199 V N 3.327 123.071 119.914 -0.283 0.000 2.789 199 V HA 0.448 4.569 4.120 0.001 0.000 0.311 199 V C -1.220 174.667 176.094 -0.346 0.000 1.073 199 V CA -0.910 61.154 62.300 -0.393 0.000 0.921 199 V CB 1.865 33.316 31.823 -0.620 0.000 1.009 199 V HN 0.771 nan 8.190 nan 0.000 0.426 200 L N 4.896 125.905 121.223 -0.357 0.000 2.262 200 L HA 0.581 4.921 4.340 0.001 0.000 0.288 200 L C -1.080 175.594 176.870 -0.327 0.000 1.035 200 L CA -0.064 54.653 54.840 -0.204 0.000 0.820 200 L CB 0.370 42.384 42.059 -0.075 0.000 1.204 200 L HN 0.541 nan 8.230 nan 0.000 0.424 201 Y N 2.541 122.847 120.300 0.011 0.000 2.308 201 Y HA 0.430 4.980 4.550 0.001 0.000 0.329 201 Y C 1.360 177.260 175.900 0.000 0.000 1.111 201 Y CA 0.012 58.111 58.100 -0.001 0.000 1.179 201 Y CB 1.502 39.959 38.460 -0.005 0.000 1.201 201 Y HN 0.675 nan 8.280 nan 0.000 0.483 202 T N -2.406 112.220 114.554 0.120 0.000 3.288 202 T HA 0.124 4.474 4.350 0.001 0.000 0.293 202 T C -0.368 174.376 174.700 0.073 0.000 1.008 202 T CA -0.549 61.595 62.100 0.073 0.000 0.929 202 T CB -0.147 68.741 68.868 0.033 0.000 1.152 202 T HN 0.513 nan 8.240 nan 0.000 0.517 203 D N 1.287 121.750 120.400 0.106 0.000 2.255 203 D HA 0.307 4.947 4.640 0.001 0.000 0.249 203 D C 0.746 177.074 176.300 0.046 0.000 1.078 203 D CA -0.365 53.678 54.000 0.073 0.000 0.896 203 D CB 1.994 42.847 40.800 0.089 0.000 1.194 203 D HN 0.033 nan 8.370 nan 0.000 0.429 204 K N 0.670 121.091 120.400 0.036 0.000 2.366 204 K HA 0.041 4.361 4.320 0.001 0.000 0.198 204 K C 0.350 176.972 176.600 0.038 0.000 1.044 204 K CA 0.262 56.569 56.287 0.033 0.000 0.973 204 K CB -0.045 32.474 32.500 0.031 0.000 0.767 204 K HN 0.354 nan 8.250 nan 0.000 0.475 205 T N 1.069 115.643 114.554 0.033 0.000 2.934 205 T HA -0.132 4.218 4.350 0.001 0.000 0.321 205 T C 0.921 175.651 174.700 0.051 0.000 1.080 205 T CA 0.631 62.766 62.100 0.059 0.000 1.132 205 T CB 0.151 69.031 68.868 0.019 0.000 1.039 205 T HN 0.402 nan 8.240 nan 0.000 0.543 206 Y N 1.414 121.691 120.300 -0.038 0.000 2.241 206 Y HA 0.156 4.706 4.550 0.000 0.000 0.286 206 Y C 0.647 176.513 175.900 -0.056 0.000 1.166 206 Y CA 0.542 58.618 58.100 -0.039 0.000 1.203 206 Y CB 0.062 38.501 38.460 -0.035 0.000 0.977 206 Y HN 0.604 nan 8.280 nan 0.000 0.529 207 A N 1.448 123.722 122.820 -0.910 0.000 2.437 207 A HA 0.650 4.971 4.320 0.001 0.000 0.293 207 A C -0.914 176.329 177.584 -0.568 0.000 1.038 207 A CA -0.927 50.618 52.037 -0.819 0.000 0.708 207 A CB 1.050 19.342 19.000 -1.180 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.950 120.245 119.600 -0.508 0.000 2.777 208 M HA 0.897 5.377 4.480 0.001 0.000 0.307 208 M C 0.505 176.320 176.300 -0.809 0.000 1.228 208 M CA -0.096 54.796 55.300 -0.680 0.000 0.871 208 M CB 1.647 33.733 32.600 -0.856 0.000 1.721 208 M HN 1.615 nan 8.290 nan 0.000 0.487 209 G N 0.136 108.348 108.800 -0.980 0.000 2.337 209 G HA2 0.445 4.406 3.960 0.001 0.000 0.298 209 G HA3 0.445 4.406 3.960 0.001 0.000 0.298 209 G C -2.000 172.839 174.900 -0.101 0.000 1.335 209 G CA -0.786 43.993 45.100 -0.535 0.000 0.875 209 G HN 1.099 nan 8.290 nan 0.000 0.579 210 H N -2.106 116.968 119.070 0.005 0.000 2.960 210 H HA 0.837 5.393 4.556 0.001 0.000 0.338 210 H C -0.952 174.356 175.328 -0.034 0.000 1.261 210 H CA -1.298 54.754 56.048 0.007 0.000 1.136 210 H CB 1.531 31.316 29.762 0.039 0.000 1.875 210 H HN 0.562 nan 8.280 nan 0.000 0.550 211 L N 1.385 122.648 121.223 0.066 0.000 2.362 211 L HA 0.479 4.820 4.340 0.001 0.000 0.275 211 L C -0.719 176.157 176.870 0.010 0.000 0.998 211 L CA -0.857 53.989 54.840 0.010 0.000 0.820 211 L CB 2.119 44.165 42.059 -0.022 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.215 123.816 120.570 0.052 0.000 2.307 212 I HA 0.253 4.423 4.170 0.001 0.000 0.287 212 I C -0.149 175.981 176.117 0.022 0.000 1.054 212 I CA -0.152 61.178 61.300 0.050 0.000 1.218 212 I CB 0.957 39.094 38.000 0.229 0.000 1.398 212 I HN 0.656 nan 8.210 nan 0.000 0.475 213 Q N 5.903 125.697 119.800 -0.010 0.000 2.248 213 Q HA 0.601 4.942 4.340 0.001 0.000 0.263 213 Q C -0.410 175.584 176.000 -0.009 0.000 1.007 213 Q CA -0.975 54.810 55.803 -0.030 0.000 0.877 213 Q CB 2.716 31.425 28.738 -0.048 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.041 121.518 120.500 -0.038 0.000 2.480 214 R HA 0.314 4.654 4.340 0.001 0.000 0.306 214 R C -1.199 175.077 176.300 -0.040 0.000 0.958 214 R CA -0.572 55.503 56.100 -0.041 0.000 0.861 214 R CB 0.946 31.211 30.300 -0.059 0.000 1.171 214 R HN 0.488 nan 8.270 nan 0.000 0.445 215 K N 4.416 124.791 120.400 -0.042 0.000 2.300 215 K HA 0.198 4.519 4.320 0.001 0.000 0.264 215 K C -0.613 175.956 176.600 -0.052 0.000 1.083 215 K CA -0.473 55.790 56.287 -0.041 0.000 0.958 215 K CB 1.369 33.846 32.500 -0.038 0.000 1.318 215 K HN 0.395 nan 8.250 nan 0.000 0.448 216 K N 1.163 121.538 120.400 -0.042 0.000 2.489 216 K HA -0.057 4.263 4.320 0.001 0.000 0.278 216 K C 1.032 177.599 176.600 -0.056 0.000 1.000 216 K CA -0.198 56.063 56.287 -0.043 0.000 1.012 216 K CB 1.004 33.502 32.500 -0.004 0.000 0.903 216 K HN 0.246 nan 8.250 nan 0.000 0.485 217 V N 3.642 123.495 119.914 -0.101 0.000 2.878 217 V HA -0.067 4.053 4.120 0.001 0.000 0.250 217 V C 0.108 176.203 176.094 0.001 0.000 1.075 217 V CA 0.963 63.200 62.300 -0.106 0.000 1.096 217 V CB -0.187 31.506 31.823 -0.216 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.463 118.555 119.070 -0.087 0.000 2.504 218 H HA 0.614 5.170 4.556 0.001 0.000 0.322 218 H C -0.990 174.214 175.328 -0.207 0.000 1.055 218 H CA -0.761 55.185 56.048 -0.171 0.000 1.231 218 H CB 1.659 31.381 29.762 -0.065 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.958 124.705 119.914 -0.279 0.000 2.638 219 V HA 0.303 4.424 4.120 0.001 0.000 0.306 219 V C -0.823 174.987 176.094 -0.474 0.000 1.052 219 V CA -0.817 61.350 62.300 -0.220 0.000 0.885 219 V CB 1.410 33.170 31.823 -0.105 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.917 121.873 119.950 0.010 0.000 2.508 220 F HA 0.783 5.310 4.527 0.001 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 1.818 40.815 39.000 -0.006 0.000 1.156 220 F HN 0.841 nan 8.300 nan 0.000 0.463 221 G N 2.311 111.213 108.800 0.170 0.000 2.661 221 G HA2 -0.393 3.567 3.960 0.001 0.000 0.327 221 G HA3 -0.393 3.567 3.960 0.001 0.000 0.327 221 G C 0.573 175.513 174.900 0.066 0.000 1.320 221 G CA 0.787 45.946 45.100 0.099 0.000 0.997 221 G HN 0.893 nan 8.290 nan 0.000 0.543 222 D N 1.612 122.047 120.400 0.058 0.000 2.352 222 D HA 0.151 4.791 4.640 0.001 0.000 0.236 222 D C 0.738 177.065 176.300 0.045 0.000 1.148 222 D CA 0.523 54.547 54.000 0.041 0.000 0.844 222 D CB -0.317 40.502 40.800 0.031 0.000 0.933 222 D HN 0.681 nan 8.370 nan 0.000 0.507 223 E N 0.167 120.406 120.200 0.065 0.000 2.418 223 E HA 0.169 4.519 4.350 0.001 0.000 0.261 223 E C -0.091 176.532 176.600 0.039 0.000 1.070 223 E CA -0.176 56.263 56.400 0.065 0.000 0.931 223 E CB 1.055 30.819 29.700 0.107 0.000 0.954 223 E HN 0.264 nan 8.360 nan 0.000 0.439 224 L N 1.997 123.238 121.223 0.031 0.000 2.289 224 L HA 0.066 4.407 4.340 0.001 0.000 0.285 224 L C 1.454 178.331 176.870 0.012 0.000 1.049 224 L CA -0.195 54.655 54.840 0.017 0.000 0.804 224 L CB 1.428 43.495 42.059 0.014 0.000 1.195 224 L HN 0.615 nan 8.230 nan 0.000 0.428 225 S N 2.770 118.471 115.700 0.002 0.000 2.453 225 S HA -0.026 4.444 4.470 0.001 0.000 0.231 225 S C 0.332 174.925 174.600 -0.012 0.000 1.005 225 S CA 0.189 58.385 58.200 -0.007 0.000 0.949 225 S CB -0.067 63.124 63.200 -0.015 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.245 123.461 121.223 -0.011 0.000 2.298 226 L HA 0.629 4.969 4.340 0.001 0.000 0.284 226 L C -1.130 175.727 176.870 -0.023 0.000 1.013 226 L CA -0.550 54.278 54.840 -0.020 0.000 0.824 226 L CB 1.751 43.798 42.059 -0.021 0.000 1.221 226 L HN 0.021 nan 8.230 nan 0.000 0.418 227 V N 3.443 123.336 119.914 -0.035 0.000 2.555 227 V HA 0.480 4.600 4.120 0.001 0.000 0.302 227 V C -0.009 176.041 176.094 -0.073 0.000 1.038 227 V CA -0.607 61.664 62.300 -0.048 0.000 0.887 227 V CB 2.106 33.898 31.823 -0.052 0.000 0.991 227 V HN 0.758 nan 8.190 nan 0.000 0.434 228 T N 6.219 120.726 114.554 -0.079 0.000 2.727 228 T HA 0.384 4.734 4.350 0.001 0.000 0.298 228 T C 1.212 175.799 174.700 -0.188 0.000 0.942 228 T CA -0.187 61.854 62.100 -0.098 0.000 0.997 228 T CB 0.708 69.539 68.868 -0.062 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.386 123.432 121.223 -0.296 0.000 2.068 229 L HA 0.245 4.585 4.340 0.001 0.000 0.204 229 L C -0.126 176.136 176.870 -1.013 0.000 1.076 229 L CA 1.182 55.584 54.840 -0.731 0.000 0.753 229 L CB 0.006 41.526 42.059 -0.898 0.000 0.910 229 L HN 0.528 nan 8.230 nan 0.000 0.439 230 F N -1.119 118.824 119.950 -0.013 0.000 2.619 230 F HA 0.501 5.029 4.527 0.000 0.000 0.308 230 F C -0.287 175.480 175.800 -0.055 0.000 1.097 230 F CA -1.051 56.934 58.000 -0.026 0.000 0.953 230 F CB 1.459 40.443 39.000 -0.027 0.000 1.287 230 F HN -0.154 nan 8.300 nan 0.000 0.446 231 R N 0.848 121.410 120.500 0.103 0.000 2.574 231 R HA 0.802 5.143 4.340 0.001 0.000 0.288 231 R C -2.015 174.217 176.300 -0.113 0.000 1.004 231 R CA -0.502 55.572 56.100 -0.043 0.000 0.895 231 R CB 1.394 31.663 30.300 -0.052 0.000 1.191 231 R HN 0.805 nan 8.270 nan 0.000 0.444 232 c N 4.735 123.149 118.600 -0.310 0.000 2.358 232 c HA 0.794 5.364 4.570 0.001 0.000 0.342 232 c C -0.109 173.800 174.090 -0.301 0.000 1.234 232 c CA -0.504 55.636 56.329 -0.315 0.000 1.969 232 c CB 0.362 42.559 42.510 -0.522 0.000 2.346 232 c HN 0.913 nan 8.230 nan 0.000 0.525 233 I N 5.009 125.462 120.570 -0.196 0.000 2.710 233 I HA 0.396 4.566 4.170 0.001 0.000 0.290 233 I C -1.763 174.250 176.117 -0.173 0.000 1.318 233 I CA -0.140 61.028 61.300 -0.220 0.000 1.045 233 I CB 1.739 39.623 38.000 -0.193 0.000 1.307 233 I HN 0.572 nan 8.210 nan 0.000 0.424 234 Q N 5.632 125.296 119.800 -0.226 0.000 2.323 234 Q HA 0.442 4.782 4.340 0.001 0.000 0.271 234 Q C -1.263 174.622 176.000 -0.192 0.000 1.048 234 Q CA -0.856 54.852 55.803 -0.157 0.000 0.792 234 Q CB 2.667 31.351 28.738 -0.091 0.000 1.280 234 Q HN 0.610 nan 8.270 nan 0.000 0.441 235 N N 2.291 120.914 118.700 -0.128 0.000 2.513 235 N HA 0.283 5.023 4.740 0.001 0.000 0.268 235 N C -0.314 175.149 175.510 -0.078 0.000 1.180 235 N CA 0.211 53.190 53.050 -0.119 0.000 0.948 235 N CB 0.711 39.168 38.487 -0.049 0.000 1.083 235 N HN 0.390 nan 8.380 nan 0.000 0.455 236 M N 2.382 121.938 119.600 -0.074 0.000 2.578 236 M HA 0.502 4.982 4.480 0.001 0.000 0.321 236 M C -1.966 174.339 176.300 0.008 0.000 1.182 236 M CA -1.978 53.306 55.300 -0.027 0.000 0.965 236 M CB 1.079 33.659 32.600 -0.034 0.000 1.694 236 M HN 0.303 nan 8.290 nan 0.000 0.461 237 P HA 0.370 nan 4.420 nan 0.000 0.297 237 P C -0.426 176.891 177.300 0.028 0.000 1.307 237 P CA -0.238 62.877 63.100 0.024 0.000 0.773 237 P CB 1.346 33.060 31.700 0.022 0.000 1.265 238 E N -1.242 118.974 120.200 0.027 0.000 2.472 238 E HA 0.079 4.429 4.350 0.001 0.000 0.196 238 E C -0.178 176.435 176.600 0.022 0.000 1.033 238 E CA 0.404 56.819 56.400 0.026 0.000 0.886 238 E CB 0.267 29.981 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.071 113.495 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 0.001 0.000 0.291 239 T C 0.059 174.771 174.700 0.021 0.000 0.990 239 T CA -0.828 61.283 62.100 0.020 0.000 0.976 239 T CB 1.173 70.051 68.868 0.017 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.620 121.856 121.223 0.022 0.000 3.664 240 L HA -0.095 4.245 4.340 0.001 0.000 0.560 240 L C -2.440 174.448 176.870 0.029 0.000 1.285 240 L CA -0.597 54.257 54.840 0.024 0.000 0.864 240 L CB -1.490 40.582 42.059 0.021 0.000 1.512 240 L HN 0.518 nan 8.230 nan 0.000 0.853 241 P HA 0.225 nan 4.420 nan 0.000 0.271 241 P C -0.434 176.897 177.300 0.051 0.000 1.233 241 P CA 0.161 63.287 63.100 0.042 0.000 0.764 241 P CB 0.584 32.312 31.700 0.046 0.000 0.825 242 N N 2.265 120.998 118.700 0.056 0.000 2.751 242 N HA 0.211 4.951 4.740 0.001 0.000 0.234 242 N C -1.319 174.236 175.510 0.074 0.000 1.403 242 N CA -0.471 52.615 53.050 0.061 0.000 0.747 242 N CB 0.249 38.763 38.487 0.045 0.000 1.326 242 N HN 0.189 nan 8.380 nan 0.000 0.532 243 N N 0.493 119.258 118.700 0.109 0.000 2.354 243 N HA 0.362 5.102 4.740 0.001 0.000 0.287 243 N C -0.639 174.980 175.510 0.181 0.000 1.016 243 N CA -0.364 52.760 53.050 0.123 0.000 0.871 243 N CB 1.715 40.265 38.487 0.105 0.000 1.299 243 N HN 0.414 nan 8.380 nan 0.000 0.482 244 S N 0.303 116.090 115.700 0.144 0.000 2.672 244 S HA 0.586 5.057 4.470 0.001 0.000 0.276 244 S C -0.198 174.528 174.600 0.210 0.000 1.207 244 S CA -0.565 57.725 58.200 0.150 0.000 1.002 244 S CB 1.422 64.691 63.200 0.114 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.469 121.223 118.600 0.256 0.000 2.505 245 c HA 0.659 5.229 4.570 0.001 0.000 0.342 245 c C -1.434 172.851 174.090 0.326 0.000 1.121 245 c CA -0.576 55.927 56.329 0.290 0.000 1.306 245 c CB -0.133 42.603 42.510 0.377 0.000 1.897 245 c HN 0.910 nan 8.230 nan 0.000 0.446 246 Y N 3.746 124.122 120.300 0.127 0.000 2.429 246 Y HA 0.776 5.326 4.550 0.000 0.000 0.342 246 Y C -0.170 175.786 175.900 0.094 0.000 1.004 246 Y CA -0.086 58.085 58.100 0.118 0.000 1.075 246 Y CB 1.761 40.289 38.460 0.113 0.000 1.214 246 Y HN 0.622 nan 8.280 nan 0.000 0.455 247 S N 3.496 119.011 115.700 -0.307 0.000 2.535 247 S HA 0.905 5.375 4.470 0.001 0.000 0.272 247 S C -1.850 172.436 174.600 -0.522 0.000 1.149 247 S CA 0.033 58.112 58.200 -0.202 0.000 0.888 247 S CB 0.825 63.976 63.200 -0.080 0.000 1.110 247 S HN 1.314 nan 8.310 nan 0.000 0.463 248 A N 2.108 124.655 122.820 -0.455 0.000 2.604 248 A HA 0.968 5.288 4.320 0.001 0.000 0.295 248 A C -0.150 176.920 177.584 -0.857 0.000 1.067 248 A CA -0.112 51.495 52.037 -0.717 0.000 0.683 248 A CB 1.102 19.828 19.000 -0.457 0.000 1.281 248 A HN 1.605 nan 8.150 nan 0.000 0.407 249 G N -0.397 107.638 108.800 -1.275 0.000 2.606 249 G HA2 0.593 4.553 3.960 0.001 0.000 0.300 249 G HA3 0.593 4.553 3.960 0.001 0.000 0.300 249 G C -1.501 173.381 174.900 -0.032 0.000 1.360 249 G CA -0.592 44.126 45.100 -0.637 0.000 0.783 249 G HN 0.787 nan 8.290 nan 0.000 0.484 250 I N 0.633 121.429 120.570 0.377 0.000 2.437 250 I HA 0.673 4.843 4.170 0.001 0.000 0.298 250 I C 0.362 176.763 176.117 0.474 0.000 0.984 250 I CA -0.688 60.872 61.300 0.433 0.000 1.214 250 I CB 1.865 40.076 38.000 0.351 0.000 1.365 250 I HN 0.732 nan 8.210 nan 0.000 0.469 251 A N 4.701 127.782 122.820 0.435 0.000 2.572 251 A HA 0.677 4.997 4.320 0.001 0.000 0.295 251 A C -1.174 176.624 177.584 0.356 0.000 1.072 251 A CA -0.762 51.474 52.037 0.332 0.000 0.691 251 A CB 1.831 20.958 19.000 0.212 0.000 1.291 251 A HN 0.602 nan 8.150 nan 0.000 0.404 252 K N 1.482 122.028 120.400 0.243 0.000 2.248 252 K HA 0.676 4.996 4.320 0.001 0.000 0.281 252 K C -1.414 175.211 176.600 0.042 0.000 1.054 252 K CA 0.076 56.394 56.287 0.052 0.000 0.903 252 K CB 0.182 32.638 32.500 -0.074 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.920 124.195 121.223 0.087 0.000 2.346 253 L HA 0.503 4.844 4.340 0.001 0.000 0.274 253 L C -0.297 176.570 176.870 -0.005 0.000 1.007 253 L CA -1.181 53.657 54.840 -0.004 0.000 0.818 253 L CB 1.993 43.940 42.059 -0.187 0.000 1.284 253 L HN 0.654 nan 8.230 nan 0.000 0.424 254 E N 1.311 121.470 120.200 -0.068 0.000 2.214 254 E HA 0.128 4.479 4.350 0.001 0.000 0.274 254 E C -0.615 175.913 176.600 -0.119 0.000 0.977 254 E CA -0.557 55.792 56.400 -0.085 0.000 0.827 254 E CB 1.370 30.992 29.700 -0.130 0.000 1.130 254 E HN 0.442 nan 8.360 nan 0.000 0.394 255 E N 2.334 122.481 120.200 -0.089 0.000 2.614 255 E HA 0.074 4.424 4.350 0.001 0.000 0.245 255 E C 0.252 176.766 176.600 -0.144 0.000 1.039 255 E CA 1.133 57.483 56.400 -0.084 0.000 0.948 255 E CB -0.320 29.355 29.700 -0.042 0.000 0.937 255 E HN 0.785 nan 8.360 nan 0.000 0.498 256 G N 4.274 112.995 108.800 -0.133 0.000 2.284 256 G HA2 -0.180 3.780 3.960 0.001 0.000 0.201 256 G HA3 -0.180 3.780 3.960 0.001 0.000 0.201 256 G C -0.122 174.693 174.900 -0.140 0.000 0.998 256 G CA -0.090 44.928 45.100 -0.137 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.361 121.667 120.400 -0.157 0.000 2.357 257 D HA 0.523 5.163 4.640 0.001 0.000 0.242 257 D C 0.479 176.699 176.300 -0.133 0.000 1.153 257 D CA 0.461 54.377 54.000 -0.140 0.000 0.918 257 D CB 0.810 41.522 40.800 -0.147 0.000 1.181 257 D HN 0.538 nan 8.370 nan 0.000 0.435 258 E N 0.162 120.300 120.200 -0.103 0.000 2.266 258 E HA 0.472 4.822 4.350 0.001 0.000 0.268 258 E C -0.669 175.896 176.600 -0.058 0.000 0.879 258 E CA -0.685 55.663 56.400 -0.086 0.000 0.762 258 E CB 2.090 31.757 29.700 -0.055 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.723 123.921 121.223 -0.042 0.000 2.317 259 L HA 0.442 4.782 4.340 0.001 0.000 0.281 259 L C -0.329 176.664 176.870 0.204 0.000 1.024 259 L CA -0.637 54.238 54.840 0.058 0.000 0.810 259 L CB 1.382 43.449 42.059 0.013 0.000 1.240 259 L HN 0.555 nan 8.230 nan 0.000 0.427 260 Q N 3.177 123.099 119.800 0.202 0.000 2.379 260 Q HA 0.620 4.960 4.340 0.001 0.000 0.278 260 Q C -1.577 174.371 176.000 -0.088 0.000 1.068 260 Q CA -0.866 55.039 55.803 0.171 0.000 0.816 260 Q CB 2.983 31.835 28.738 0.189 0.000 1.387 260 Q HN 0.602 nan 8.270 nan 0.000 0.413 261 L N 1.974 123.018 121.223 -0.299 0.000 2.280 261 L HA 0.874 5.214 4.340 0.001 0.000 0.287 261 L C -1.340 175.378 176.870 -0.255 0.000 1.023 261 L CA -0.507 54.060 54.840 -0.455 0.000 0.819 261 L CB 1.199 42.733 42.059 -0.874 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.366 128.997 122.820 -0.314 0.000 2.355 262 A HA 0.696 5.016 4.320 0.001 0.000 0.317 262 A C -0.769 176.659 177.584 -0.261 0.000 1.094 262 A CA -0.578 51.098 52.037 -0.602 0.000 0.764 262 A CB 1.050 19.568 19.000 -0.802 0.000 1.230 262 A HN 0.715 nan 8.150 nan 0.000 0.448 263 I N 4.122 124.546 120.570 -0.245 0.000 2.306 263 I HA 0.274 4.445 4.170 0.001 0.000 0.288 263 I C -1.905 174.248 176.117 0.059 0.000 1.036 263 I CA -1.931 59.369 61.300 -0.000 0.000 1.221 263 I CB 1.875 39.907 38.000 0.052 0.000 1.385 263 I HN 0.439 nan 8.210 nan 0.000 0.472 264 P HA 0.138 nan 4.420 nan 0.000 0.231 264 P C -0.630 176.589 177.300 -0.134 0.000 1.756 264 P CA 0.061 63.143 63.100 -0.029 0.000 0.990 264 P CB -0.081 31.626 31.700 0.012 0.000 1.973 265 R N 0.835 121.280 120.500 -0.092 0.000 2.561 265 R HA 0.278 4.618 4.340 0.001 0.000 0.266 265 R C -0.416 175.859 176.300 -0.041 0.000 1.091 265 R CA -0.742 55.316 56.100 -0.070 0.000 0.927 265 R CB 1.794 32.071 30.300 -0.037 0.000 1.240 265 R HN 0.248 nan 8.270 nan 0.000 0.449 266 E N 2.199 122.375 120.200 -0.040 0.000 2.344 266 E HA -0.011 4.340 4.350 0.001 0.000 0.270 266 E C -0.017 176.586 176.600 0.005 0.000 1.021 266 E CA -0.021 56.371 56.400 -0.012 0.000 0.887 266 E CB 0.415 30.105 29.700 -0.017 0.000 0.997 266 E HN 0.392 nan 8.360 nan 0.000 0.429 267 N N 1.517 120.228 118.700 0.018 0.000 2.688 267 N HA -0.218 4.523 4.740 0.001 0.000 0.258 267 N C -1.133 174.387 175.510 0.017 0.000 1.016 267 N CA 0.537 53.596 53.050 0.016 0.000 0.747 267 N CB -0.571 37.923 38.487 0.012 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.338 124.171 122.820 0.022 0.000 2.483 268 A HA 0.134 4.454 4.320 0.001 0.000 0.238 268 A C 0.675 178.279 177.584 0.032 0.000 1.070 268 A CA 0.245 52.307 52.037 0.042 0.000 0.770 268 A CB 0.390 19.433 19.000 0.072 0.000 1.008 268 A HN 0.341 nan 8.150 nan 0.000 0.497 269 Q N 1.615 121.447 119.800 0.054 0.000 2.456 269 Q HA 0.416 4.757 4.340 0.001 0.000 0.234 269 Q C -0.188 175.827 176.000 0.025 0.000 1.061 269 Q CA 0.171 55.994 55.803 0.032 0.000 0.896 269 Q CB 0.396 29.157 28.738 0.038 0.000 1.233 269 Q HN 0.721 nan 8.270 nan 0.000 0.506 270 I N -2.385 118.159 120.570 -0.044 0.000 3.170 270 I HA 0.691 4.861 4.170 0.001 0.000 0.312 270 I C -0.085 175.966 176.117 -0.109 0.000 1.085 270 I CA -1.145 60.076 61.300 -0.132 0.000 0.999 270 I CB 2.116 39.961 38.000 -0.257 0.000 1.233 270 I HN 0.117 nan 8.210 nan 0.000 0.467 271 S N 1.364 116.987 115.700 -0.130 0.000 2.525 271 S HA 0.572 5.042 4.470 0.001 0.000 0.290 271 S C 0.011 174.559 174.600 -0.087 0.000 1.152 271 S CA -0.792 57.362 58.200 -0.077 0.000 1.072 271 S CB 0.903 64.074 63.200 -0.047 0.000 1.027 271 S HN 0.621 nan 8.310 nan 0.000 0.500 272 L N 3.257 124.446 121.223 -0.058 0.000 2.928 272 L HA 0.359 4.699 4.340 0.001 0.000 0.246 272 L C -0.351 176.522 176.870 0.004 0.000 1.239 272 L CA -0.261 54.546 54.840 -0.055 0.000 1.035 272 L CB -0.003 42.014 42.059 -0.071 0.000 1.360 272 L HN 0.524 nan 8.230 nan 0.000 0.529 273 D N 0.713 121.130 120.400 0.028 0.000 2.308 273 D HA 0.112 4.752 4.640 0.001 0.000 0.251 273 D C 1.239 177.613 176.300 0.124 0.000 1.127 273 D CA 0.102 54.142 54.000 0.065 0.000 0.876 273 D CB 2.294 43.130 40.800 0.060 0.000 1.176 273 D HN 0.174 nan 8.370 nan 0.000 0.446 274 G N 1.733 110.618 108.800 0.141 0.000 2.586 274 G HA2 -0.210 3.751 3.960 0.001 0.000 0.215 274 G HA3 -0.210 3.751 3.960 0.001 0.000 0.215 274 G C 0.821 175.870 174.900 0.248 0.000 1.128 274 G CA 0.284 45.509 45.100 0.208 0.000 0.774 274 G HN 0.497 nan 8.290 nan 0.000 0.543 275 D N -0.778 119.745 120.400 0.205 0.000 2.369 275 D HA 0.093 4.734 4.640 0.001 0.000 0.211 275 D C 1.428 177.929 176.300 0.335 0.000 1.077 275 D CA -0.091 54.031 54.000 0.203 0.000 0.842 275 D CB 0.411 41.280 40.800 0.115 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.612 119.508 119.914 0.342 0.000 3.408 276 V HA 0.186 4.307 4.120 0.001 0.000 0.263 276 V C -0.256 175.922 176.094 0.140 0.000 1.503 276 V CA 0.749 63.208 62.300 0.265 0.000 1.046 276 V CB 0.979 32.879 31.823 0.129 0.000 0.851 276 V HN 0.127 nan 8.190 nan 0.000 0.435 277 T N 2.970 117.640 114.554 0.193 0.000 2.963 277 T HA 0.602 4.953 4.350 0.001 0.000 0.328 277 T C -0.965 173.942 174.700 0.344 0.000 1.048 277 T CA -0.184 61.948 62.100 0.052 0.000 1.033 277 T CB 0.452 69.311 68.868 -0.016 0.000 1.010 277 T HN 0.324 nan 8.240 nan 0.000 0.469 278 F N 1.067 121.184 119.950 0.279 0.000 2.664 278 F HA 0.935 5.462 4.527 0.001 0.000 0.317 278 F C -1.703 174.091 175.800 -0.010 0.000 1.108 278 F CA -2.006 56.124 58.000 0.216 0.000 0.957 278 F CB 1.401 40.517 39.000 0.192 0.000 1.365 278 F HN 0.323 nan 8.300 nan 0.000 0.475 279 F N 0.638 120.358 119.950 -0.383 0.000 2.605 279 F HA 0.823 5.350 4.527 0.000 0.000 0.320 279 F C -0.779 174.590 175.800 -0.717 0.000 1.159 279 F CA -1.101 56.471 58.000 -0.713 0.000 0.999 279 F CB 1.814 40.062 39.000 -1.253 0.000 1.258 279 F HN 0.994 nan 8.300 nan 0.000 0.464 280 G N 2.447 110.481 108.800 -1.276 0.000 2.677 280 G HA2 0.835 4.795 3.960 0.001 0.000 0.291 280 G HA3 0.835 4.795 3.960 0.001 0.000 0.291 280 G C -2.387 171.812 174.900 -1.168 0.000 1.435 280 G CA -0.373 43.974 45.100 -1.255 0.000 0.826 280 G HN 1.157 nan 8.290 nan 0.000 0.491 281 A N -0.495 122.012 122.820 -0.523 0.000 2.475 281 A HA 0.847 5.167 4.320 0.001 0.000 0.301 281 A C -1.682 176.012 177.584 0.183 0.000 1.059 281 A CA -0.635 51.317 52.037 -0.142 0.000 0.710 281 A CB 2.094 20.951 19.000 -0.238 0.000 1.288 281 A HN 1.777 nan 8.150 nan 0.000 0.408 282 L N 0.894 122.351 121.223 0.390 0.000 2.410 282 L HA 0.635 4.975 4.340 0.001 0.000 0.270 282 L C -0.330 176.731 176.870 0.319 0.000 0.983 282 L CA -0.361 54.699 54.840 0.368 0.000 0.822 282 L CB 1.777 44.083 42.059 0.411 0.000 1.285 282 L HN 0.703 nan 8.230 nan 0.000 0.409 283 K N 5.146 125.623 120.400 0.129 0.000 2.258 283 K HA 0.496 4.817 4.320 0.001 0.000 0.284 283 K C -0.981 175.517 176.600 -0.171 0.000 1.051 283 K CA -0.462 55.635 56.287 -0.316 0.000 0.923 283 K CB 0.556 32.793 32.500 -0.437 0.000 1.046 283 K HN 0.750 nan 8.250 nan 0.000 0.474 284 L N 5.170 126.289 121.223 -0.172 0.000 2.436 284 L HA 0.227 4.568 4.340 0.001 0.000 0.265 284 L C 0.616 177.443 176.870 -0.071 0.000 1.168 284 L CA -0.675 54.131 54.840 -0.056 0.000 0.815 284 L CB 0.482 42.549 42.059 0.013 0.000 1.109 284 L HN 0.596 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 0.001 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502