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_o 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 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.526 118.082 114.554 0.004 0.000 2.900 143 T HA 0.486 4.836 4.350 0.000 0.000 0.295 143 T C -0.710 173.996 174.700 0.010 0.000 1.044 143 T CA -0.528 61.578 62.100 0.010 0.000 0.995 143 T CB 2.400 71.278 68.868 0.018 0.000 1.072 143 T HN 0.686 nan 8.240 nan 0.000 0.473 144 Q N 2.402 122.213 119.800 0.018 0.000 2.421 144 Q HA 0.229 4.569 4.340 0.000 0.000 0.242 144 Q C -0.692 175.342 176.000 0.056 0.000 1.024 144 Q CA -0.674 55.142 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 1.741 122.173 120.400 0.052 0.000 2.357 145 D HA 0.251 4.892 4.640 0.000 0.000 0.242 145 D C -0.106 176.270 176.300 0.126 0.000 1.153 145 D CA 0.037 54.090 54.000 0.088 0.000 0.918 145 D CB 0.820 41.668 40.800 0.080 0.000 1.181 145 D HN 0.604 nan 8.370 nan 0.000 0.435 146 C N -0.064 119.316 119.300 0.134 0.000 3.289 146 C HA 0.756 5.217 4.460 0.000 0.000 0.354 146 C C -1.205 173.731 174.990 -0.089 0.000 1.201 146 C CA -1.170 57.915 59.018 0.112 0.000 1.199 146 C CB 0.075 27.949 27.740 0.224 0.000 1.511 146 C HN 0.688 nan 8.230 nan 0.000 0.506 147 L N 1.360 122.427 121.223 -0.261 0.000 2.445 147 L HA 0.800 5.140 4.340 0.000 0.000 0.262 147 L C -0.983 175.508 176.870 -0.631 0.000 0.974 147 L CA -0.075 54.438 54.840 -0.546 0.000 0.822 147 L CB 2.024 43.870 42.059 -0.356 0.000 1.339 147 L HN 1.038 nan 8.230 nan 0.000 0.409 148 Q N 3.695 123.005 119.800 -0.817 0.000 2.372 148 Q HA 0.698 5.038 4.340 0.000 0.000 0.273 148 Q C -2.098 173.697 176.000 -0.341 0.000 1.078 148 Q CA -0.714 54.790 55.803 -0.498 0.000 0.806 148 Q CB 2.416 30.992 28.738 -0.270 0.000 1.332 148 Q HN 0.725 nan 8.270 nan 0.000 0.435 149 L N 4.376 125.422 121.223 -0.294 0.000 2.370 149 L HA 0.701 5.041 4.340 0.000 0.000 0.266 149 L C -0.453 176.458 176.870 0.068 0.000 1.002 149 L CA -1.057 53.684 54.840 -0.165 0.000 0.818 149 L CB 1.999 43.806 42.059 -0.420 0.000 1.325 149 L HN 0.669 nan 8.230 nan 0.000 0.418 150 I N -0.856 119.907 120.570 0.321 0.000 2.828 150 I HA 0.817 4.987 4.170 0.000 0.000 0.302 150 I C 0.027 176.488 176.117 0.574 0.000 1.101 150 I CA -1.009 60.578 61.300 0.478 0.000 1.031 150 I CB 2.067 40.250 38.000 0.306 0.000 1.231 150 I HN 0.625 nan 8.210 nan 0.000 0.427 151 A N 2.535 125.630 122.820 0.459 0.000 2.540 151 A HA 0.097 4.417 4.320 0.000 0.000 0.239 151 A C -0.264 177.373 177.584 0.088 0.000 1.061 151 A CA 0.294 52.400 52.037 0.114 0.000 0.758 151 A CB -0.140 18.848 19.000 -0.020 0.000 0.991 151 A HN 0.810 nan 8.150 nan 0.000 0.502 152 D N 1.677 122.082 120.400 0.008 0.000 2.467 152 D HA 0.292 4.932 4.640 0.000 0.000 0.220 152 D C 1.215 177.506 176.300 -0.015 0.000 1.103 152 D CA 0.326 54.338 54.000 0.021 0.000 0.886 152 D CB 0.328 41.142 40.800 0.024 0.000 1.025 152 D HN 0.381 nan 8.370 nan 0.000 0.514 153 S N 2.661 118.362 115.700 0.001 0.000 2.537 153 S HA -0.121 4.349 4.470 0.000 0.000 0.240 153 S C 1.120 175.714 174.600 -0.009 0.000 0.981 153 S CA 0.404 58.599 58.200 -0.009 0.000 0.948 153 S CB -0.009 63.194 63.200 0.005 0.000 0.759 153 S HN 0.470 nan 8.310 nan 0.000 0.531 154 E N 1.079 121.277 120.200 -0.003 0.000 2.479 154 E HA 0.185 4.535 4.350 0.000 0.000 0.193 154 E C -0.129 176.464 176.600 -0.010 0.000 1.049 154 E CA 0.261 56.660 56.400 -0.002 0.000 0.870 154 E CB 0.390 30.094 29.700 0.007 0.000 0.944 154 E HN 0.446 nan 8.360 nan 0.000 0.492 155 T N 2.179 116.720 114.554 -0.022 0.000 2.907 155 T HA 0.400 4.750 4.350 0.000 0.000 0.292 155 T C -2.583 172.091 174.700 -0.042 0.000 1.043 155 T CA -1.350 60.732 62.100 -0.029 0.000 1.003 155 T CB 2.664 71.512 68.868 -0.033 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.268 nan 4.420 nan 0.000 0.281 156 P C -0.154 177.115 177.300 -0.052 0.000 1.249 156 P CA -0.468 62.609 63.100 -0.039 0.000 0.810 156 P CB 0.313 31.998 31.700 -0.025 0.000 1.008 157 T N -0.153 114.367 114.554 -0.056 0.000 2.946 157 T HA 0.174 4.524 4.350 0.000 0.000 0.312 157 T C 0.687 175.375 174.700 -0.020 0.000 1.066 157 T CA -0.317 61.747 62.100 -0.060 0.000 1.138 157 T CB -0.278 68.559 68.868 -0.053 0.000 1.014 157 T HN 0.214 nan 8.240 nan 0.000 0.544 158 I N 2.876 123.447 120.570 0.003 0.000 2.371 158 I HA 0.173 4.343 4.170 0.000 0.000 0.290 158 I C 0.525 176.711 176.117 0.116 0.000 1.028 158 I CA -0.682 60.641 61.300 0.038 0.000 1.345 158 I CB 0.936 38.947 38.000 0.018 0.000 1.407 158 I HN 0.533 nan 8.210 nan 0.000 0.501 159 Q N 6.862 126.711 119.800 0.082 0.000 2.290 159 Q HA 0.383 4.723 4.340 0.000 0.000 0.259 159 Q C -0.587 175.483 176.000 0.117 0.000 0.941 159 Q CA -0.361 55.508 55.803 0.111 0.000 0.912 159 Q CB 2.125 30.899 28.738 0.060 0.000 1.244 159 Q HN 0.517 nan 8.270 nan 0.000 0.441 160 K N 0.865 121.386 120.400 0.202 0.000 3.278 160 K HA 0.282 4.602 4.320 0.000 0.000 0.200 160 K C -0.295 176.429 176.600 0.206 0.000 1.107 160 K CA -0.264 56.128 56.287 0.174 0.000 0.923 160 K CB 1.039 33.634 32.500 0.159 0.000 0.787 160 K HN 0.930 nan 8.250 nan 0.000 0.481 161 G N 0.999 109.877 108.800 0.130 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 0.377 175.313 174.900 0.060 0.000 0.563 161 G CA 0.370 45.519 45.100 0.082 0.000 0.945 161 G HN 0.357 nan 8.290 nan 0.000 0.470 162 S N 0.213 115.886 115.700 -0.045 0.000 1.811 162 S HA -0.264 4.206 4.470 0.000 0.000 0.234 162 S C 0.804 175.206 174.600 -0.331 0.000 0.947 162 S CA 2.097 60.157 58.200 -0.234 0.000 1.485 162 S CB -1.251 61.720 63.200 -0.381 0.000 1.892 162 S HN 1.365 nan 8.310 nan 0.000 0.542 163 Y N 1.021 121.345 120.300 0.041 0.000 2.528 163 Y HA 0.638 5.188 4.550 0.000 0.000 0.335 163 Y C 0.519 176.427 175.900 0.012 0.000 1.093 163 Y CA -0.607 57.481 58.100 -0.020 0.000 1.134 163 Y CB 1.725 40.170 38.460 -0.026 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 2.964 117.547 114.554 0.048 0.000 2.841 164 T HA 0.495 4.845 4.350 0.000 0.000 0.285 164 T C -1.282 173.324 174.700 -0.156 0.000 0.991 164 T CA -0.683 61.443 62.100 0.042 0.000 0.966 164 T CB 0.264 69.137 68.868 0.009 0.000 0.962 164 T HN 0.204 nan 8.240 nan 0.000 0.438 165 F N 1.603 121.526 119.950 -0.044 0.000 2.450 165 F HA 0.564 5.091 4.527 0.000 0.000 0.332 165 F C 0.333 175.981 175.800 -0.254 0.000 1.093 165 F CA -1.151 56.778 58.000 -0.118 0.000 1.003 165 F CB 1.187 40.133 39.000 -0.091 0.000 1.151 165 F HN 0.190 nan 8.300 nan 0.000 0.474 166 V N 4.656 124.385 119.914 -0.309 0.000 2.583 166 V HA 0.244 4.364 4.120 0.000 0.000 0.287 166 V C -2.001 173.577 176.094 -0.859 0.000 1.051 166 V CA -1.599 60.288 62.300 -0.689 0.000 1.010 166 V CB 0.948 32.050 31.823 -1.201 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.146 nan 4.420 nan 0.000 0.284 167 P C -0.920 176.159 177.300 -0.368 0.000 1.343 167 P CA -0.366 62.517 63.100 -0.362 0.000 0.826 167 P CB 0.238 31.827 31.700 -0.186 0.000 0.956 168 W N 4.060 125.384 121.300 0.041 0.000 2.251 168 W HA 0.453 5.113 4.660 0.000 0.000 0.329 168 W C 0.125 176.665 176.519 0.035 0.000 1.234 168 W CA -0.787 56.587 57.345 0.048 0.000 1.228 168 W CB 0.825 30.329 29.460 0.074 0.000 1.135 168 W HN 0.206 nan 8.180 nan 0.000 0.576 169 L N 3.820 125.260 121.223 0.362 0.000 2.385 169 L HA 0.469 4.809 4.340 0.000 0.000 0.273 169 L C -0.969 176.004 176.870 0.171 0.000 0.990 169 L CA -1.084 53.877 54.840 0.202 0.000 0.821 169 L CB 1.324 43.477 42.059 0.157 0.000 1.279 169 L HN 0.363 nan 8.230 nan 0.000 0.412 170 L N 3.393 124.676 121.223 0.101 0.000 2.562 170 L HA 0.187 4.527 4.340 0.000 0.000 0.271 170 L C 1.214 178.122 176.870 0.064 0.000 1.167 170 L CA 1.012 55.878 54.840 0.043 0.000 0.917 170 L CB 0.958 43.028 42.059 0.017 0.000 1.187 170 L HN 0.901 nan 8.230 nan 0.000 0.482 171 S N 5.200 120.928 115.700 0.047 0.000 2.371 171 S HA 0.186 4.656 4.470 0.000 0.000 0.221 171 S C 0.061 174.806 174.600 0.241 0.000 1.036 171 S CA 0.744 59.026 58.200 0.138 0.000 0.965 171 S CB -0.066 63.231 63.200 0.161 0.000 0.845 171 S HN 0.691 nan 8.310 nan 0.000 0.475 172 F N -0.289 119.667 119.950 0.009 0.000 2.740 172 F HA 0.591 5.118 4.527 0.000 0.000 0.312 172 F C -1.402 174.397 175.800 -0.001 0.000 1.121 172 F CA -1.209 56.795 58.000 0.007 0.000 0.977 172 F CB 0.854 39.859 39.000 0.009 0.000 1.265 172 F HN -0.063 nan 8.300 nan 0.000 0.443 173 K N 3.893 124.327 120.400 0.058 0.000 2.507 173 K HA 0.574 4.894 4.320 0.000 0.000 0.252 173 K C -1.704 174.989 176.600 0.155 0.000 0.943 173 K CA -0.750 55.505 56.287 -0.054 0.000 0.808 173 K CB 1.919 34.391 32.500 -0.047 0.000 1.142 173 K HN 1.016 nan 8.250 nan 0.000 0.426 174 R N 3.086 123.691 120.500 0.176 0.000 2.494 174 R HA 0.506 4.846 4.340 0.000 0.000 0.305 174 R C -0.327 176.041 176.300 0.114 0.000 0.959 174 R CA 0.491 56.714 56.100 0.206 0.000 0.864 174 R CB 1.493 31.987 30.300 0.322 0.000 1.159 174 R HN 0.961 nan 8.270 nan 0.000 0.446 175 G N 1.452 110.302 108.800 0.083 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 0.052 174.979 174.900 0.045 0.000 1.339 175 G CA 0.025 45.161 45.100 0.060 0.000 0.884 175 G HN 0.759 nan 8.290 nan 0.000 0.559 176 S N -1.696 114.029 115.700 0.042 0.000 2.733 176 S HA 0.597 5.067 4.470 0.000 0.000 0.247 176 S C 1.995 176.619 174.600 0.040 0.000 1.043 176 S CA 1.115 59.334 58.200 0.032 0.000 1.066 176 S CB 0.858 64.074 63.200 0.027 0.000 1.045 176 S HN 2.127 nan 8.310 nan 0.000 0.586 177 A N 1.500 124.361 122.820 0.068 0.000 2.014 177 A HA 0.484 4.804 4.320 0.000 0.000 0.218 177 A C 0.725 178.366 177.584 0.095 0.000 1.163 177 A CA 0.557 52.663 52.037 0.115 0.000 0.652 177 A CB -0.246 18.868 19.000 0.189 0.000 0.808 177 A HN 0.547 nan 8.150 nan 0.000 0.449 178 L N -0.900 120.350 121.223 0.045 0.000 2.354 178 L HA 0.623 4.963 4.340 0.000 0.000 0.269 178 L C -0.467 176.360 176.870 -0.070 0.000 1.005 178 L CA -0.526 54.288 54.840 -0.043 0.000 0.819 178 L CB 2.161 44.177 42.059 -0.071 0.000 1.311 178 L HN 0.197 nan 8.230 nan 0.000 0.423 179 E N 0.657 120.797 120.200 -0.100 0.000 2.408 179 E HA 0.275 4.625 4.350 0.000 0.000 0.275 179 E C -1.605 174.933 176.600 -0.104 0.000 0.935 179 E CA -0.768 55.582 56.400 -0.085 0.000 0.775 179 E CB 2.961 32.627 29.700 -0.056 0.000 1.277 179 E HN 0.459 nan 8.360 nan 0.000 0.455 180 E N 2.287 122.438 120.200 -0.081 0.000 2.197 180 E HA 0.233 4.583 4.350 0.000 0.000 0.281 180 E C -1.274 175.306 176.600 -0.034 0.000 0.995 180 E CA -0.330 56.030 56.400 -0.066 0.000 0.808 180 E CB 1.174 30.847 29.700 -0.044 0.000 1.093 180 E HN 0.280 nan 8.360 nan 0.000 0.394 181 K N 4.393 124.779 120.400 -0.024 0.000 2.637 181 K HA 0.102 4.422 4.320 0.000 0.000 0.248 181 K C -1.051 175.549 176.600 0.000 0.000 0.971 181 K CA -0.276 56.002 56.287 -0.016 0.000 0.858 181 K CB 0.752 33.234 32.500 -0.031 0.000 1.170 181 K HN 0.661 nan 8.250 nan 0.000 0.443 182 E N 3.222 123.426 120.200 0.006 0.000 2.228 182 E HA -0.351 3.999 4.350 0.000 0.000 0.213 182 E C -0.453 176.166 176.600 0.032 0.000 1.282 182 E CA 0.713 57.116 56.400 0.005 0.000 0.707 182 E CB -1.111 28.576 29.700 -0.020 0.000 1.150 182 E HN 0.905 nan 8.360 nan 0.000 0.362 183 N N -0.682 118.070 118.700 0.086 0.000 2.782 183 N HA -0.208 4.532 4.740 0.000 0.000 0.251 183 N C -0.708 174.965 175.510 0.271 0.000 1.101 183 N CA 1.788 54.959 53.050 0.201 0.000 0.764 183 N CB -0.169 38.406 38.487 0.146 0.000 1.122 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.056 120.541 120.400 0.142 0.000 2.444 184 K HA 0.572 4.892 4.320 0.000 0.000 0.252 184 K C -0.266 176.340 176.600 0.009 0.000 0.993 184 K CA -0.687 55.674 56.287 0.124 0.000 0.847 184 K CB 1.678 34.219 32.500 0.068 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.603 123.143 120.570 -0.051 0.000 2.315 185 I HA 0.180 4.350 4.170 0.000 0.000 0.291 185 I C -0.774 175.245 176.117 -0.164 0.000 1.006 185 I CA -0.834 60.350 61.300 -0.194 0.000 1.265 185 I CB 0.933 38.696 38.000 -0.397 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.601 129.733 121.223 -0.151 0.000 2.282 186 L HA 0.448 4.789 4.340 0.000 0.000 0.288 186 L C -0.374 176.397 176.870 -0.165 0.000 1.033 186 L CA -0.273 54.486 54.840 -0.136 0.000 0.807 186 L CB 1.495 43.499 42.059 -0.092 0.000 1.209 186 L HN 0.264 nan 8.230 nan 0.000 0.423 187 V N 6.337 126.135 119.914 -0.193 0.000 2.530 187 V HA 0.318 4.438 4.120 0.000 0.000 0.282 187 V C 0.781 176.816 176.094 -0.098 0.000 1.048 187 V CA -0.372 61.806 62.300 -0.204 0.000 0.997 187 V CB 0.973 32.627 31.823 -0.281 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.736 123.116 120.400 -0.035 0.000 2.402 188 K HA 0.372 4.692 4.320 0.000 0.000 0.204 188 K C 0.011 176.628 176.600 0.029 0.000 1.056 188 K CA 0.104 56.386 56.287 -0.008 0.000 1.069 188 K CB 1.199 33.697 32.500 -0.002 0.000 0.888 188 K HN 0.699 nan 8.250 nan 0.000 0.546 189 E N 0.968 121.216 120.200 0.080 0.000 2.287 189 E HA 0.176 4.526 4.350 0.000 0.000 0.274 189 E C -1.239 175.457 176.600 0.159 0.000 0.896 189 E CA -0.236 56.225 56.400 0.101 0.000 0.788 189 E CB 1.888 31.650 29.700 0.104 0.000 1.244 189 E HN -0.140 nan 8.360 nan 0.000 0.408 190 T N 1.558 116.162 114.554 0.084 0.000 2.946 190 T HA 0.452 4.802 4.350 0.000 0.000 0.311 190 T C 0.343 175.089 174.700 0.077 0.000 1.063 190 T CA 0.505 62.653 62.100 0.080 0.000 1.139 190 T CB 0.796 69.674 68.868 0.017 0.000 0.994 190 T HN 0.717 nan 8.240 nan 0.000 0.547 191 G N 1.134 109.986 108.800 0.086 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 -2.232 172.573 174.900 -0.157 0.000 1.287 191 G CA -0.996 44.038 45.100 -0.110 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.123 120.119 120.300 -0.097 0.000 2.326 192 Y HA 0.725 5.275 4.550 0.000 0.000 0.337 192 Y C -0.090 175.725 175.900 -0.142 0.000 1.023 192 Y CA -0.223 57.890 58.100 0.022 0.000 1.143 192 Y CB 1.265 39.738 38.460 0.021 0.000 1.183 192 Y HN 0.367 nan 8.280 nan 0.000 0.485 193 F N 2.815 122.915 119.950 0.250 0.000 2.579 193 F HA 0.422 4.949 4.527 0.000 0.000 0.324 193 F C -0.826 175.146 175.800 0.287 0.000 1.058 193 F CA -1.490 56.639 58.000 0.216 0.000 0.944 193 F CB 1.298 40.366 39.000 0.114 0.000 1.245 193 F HN 0.259 nan 8.300 nan 0.000 0.477 194 F N 4.105 124.252 119.950 0.328 0.000 2.332 194 F HA 0.660 5.187 4.527 0.000 0.000 0.368 194 F C -0.868 175.100 175.800 0.281 0.000 1.110 194 F CA -1.029 57.123 58.000 0.253 0.000 1.087 194 F CB 0.156 39.268 39.000 0.187 0.000 1.235 194 F HN 0.237 nan 8.300 nan 0.000 0.470 195 I N 7.463 127.869 120.570 -0.273 0.000 2.437 195 I HA 0.388 4.558 4.170 0.000 0.000 0.298 195 I C -1.080 174.746 176.117 -0.485 0.000 0.984 195 I CA -1.072 60.072 61.300 -0.261 0.000 1.214 195 I CB 1.449 39.448 38.000 -0.000 0.000 1.365 195 I HN 0.597 nan 8.210 nan 0.000 0.469 196 Y N 2.555 122.623 120.300 -0.387 0.000 2.571 196 Y HA 0.911 5.461 4.550 0.000 0.000 0.341 196 Y C -0.543 175.286 175.900 -0.118 0.000 1.076 196 Y CA -1.171 56.689 58.100 -0.401 0.000 1.029 196 Y CB 1.770 40.042 38.460 -0.313 0.000 1.308 196 Y HN 0.633 nan 8.280 nan 0.000 0.461 197 G N 1.723 110.401 108.800 -0.205 0.000 2.759 197 G HA2 0.500 4.460 3.960 0.000 0.000 0.297 197 G HA3 0.500 4.460 3.960 0.000 0.000 0.297 197 G C -2.564 172.141 174.900 -0.325 0.000 1.434 197 G CA -0.962 44.033 45.100 -0.174 0.000 0.980 197 G HN 0.890 nan 8.290 nan 0.000 0.531 198 Q N 0.641 120.120 119.800 -0.535 0.000 2.359 198 Q HA 0.718 5.058 4.340 0.000 0.000 0.274 198 Q C -1.819 173.891 176.000 -0.484 0.000 1.074 198 Q CA -0.713 54.821 55.803 -0.449 0.000 0.810 198 Q CB 2.940 31.372 28.738 -0.511 0.000 1.342 198 Q HN 0.492 nan 8.270 nan 0.000 0.427 199 V N 3.329 123.071 119.914 -0.287 0.000 2.789 199 V HA 0.453 4.573 4.120 0.000 0.000 0.311 199 V C -1.203 174.681 176.094 -0.349 0.000 1.073 199 V CA -0.906 61.153 62.300 -0.401 0.000 0.921 199 V CB 1.864 33.311 31.823 -0.627 0.000 1.009 199 V HN 0.771 nan 8.190 nan 0.000 0.426 200 L N 4.942 125.950 121.223 -0.359 0.000 2.262 200 L HA 0.572 4.912 4.340 0.000 0.000 0.288 200 L C -1.064 175.614 176.870 -0.320 0.000 1.035 200 L CA -0.078 54.640 54.840 -0.204 0.000 0.820 200 L CB 0.299 42.312 42.059 -0.077 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.559 122.865 120.300 0.010 0.000 2.313 201 Y HA 0.420 4.970 4.550 0.000 0.000 0.332 201 Y C 1.388 177.288 175.900 -0.001 0.000 1.071 201 Y CA 0.027 58.126 58.100 -0.002 0.000 1.169 201 Y CB 1.450 39.907 38.460 -0.006 0.000 1.192 201 Y HN 0.675 nan 8.280 nan 0.000 0.487 202 T N -2.397 112.228 114.554 0.120 0.000 3.288 202 T HA 0.122 4.472 4.350 0.000 0.000 0.293 202 T C -0.345 174.399 174.700 0.072 0.000 1.008 202 T CA -0.546 61.598 62.100 0.073 0.000 0.929 202 T CB -0.137 68.751 68.868 0.033 0.000 1.152 202 T HN 0.516 nan 8.240 nan 0.000 0.517 203 D N 1.277 121.740 120.400 0.105 0.000 2.255 203 D HA 0.306 4.946 4.640 0.000 0.000 0.249 203 D C 0.727 177.055 176.300 0.046 0.000 1.078 203 D CA -0.367 53.677 54.000 0.073 0.000 0.896 203 D CB 1.986 42.840 40.800 0.089 0.000 1.194 203 D HN 0.029 nan 8.370 nan 0.000 0.429 204 K N 0.648 121.070 120.400 0.036 0.000 2.365 204 K HA 0.045 4.365 4.320 0.000 0.000 0.197 204 K C 0.345 176.968 176.600 0.039 0.000 1.042 204 K CA 0.238 56.545 56.287 0.033 0.000 0.987 204 K CB -0.031 32.487 32.500 0.031 0.000 0.779 204 K HN 0.352 nan 8.250 nan 0.000 0.484 205 T N 1.053 115.628 114.554 0.035 0.000 2.934 205 T HA -0.134 4.216 4.350 0.000 0.000 0.321 205 T C 0.926 175.662 174.700 0.060 0.000 1.080 205 T CA 0.619 62.757 62.100 0.063 0.000 1.132 205 T CB 0.151 69.035 68.868 0.026 0.000 1.039 205 T HN 0.403 nan 8.240 nan 0.000 0.543 206 Y N 1.389 121.666 120.300 -0.039 0.000 2.298 206 Y HA 0.168 4.718 4.550 0.000 0.000 0.287 206 Y C 0.641 176.507 175.900 -0.057 0.000 1.164 206 Y CA 0.504 58.580 58.100 -0.040 0.000 1.229 206 Y CB 0.078 38.516 38.460 -0.036 0.000 0.977 206 Y HN 0.602 nan 8.280 nan 0.000 0.538 207 A N 1.430 123.711 122.820 -0.898 0.000 2.437 207 A HA 0.649 4.969 4.320 0.000 0.000 0.293 207 A C -0.929 176.317 177.584 -0.563 0.000 1.038 207 A CA -0.925 50.620 52.037 -0.819 0.000 0.708 207 A CB 1.062 19.344 19.000 -1.197 0.000 1.251 207 A HN 0.201 nan 8.150 nan 0.000 0.409 208 M N 0.941 120.237 119.600 -0.506 0.000 2.777 208 M HA 0.898 5.378 4.480 0.000 0.000 0.307 208 M C 0.504 176.316 176.300 -0.814 0.000 1.228 208 M CA -0.097 54.795 55.300 -0.679 0.000 0.871 208 M CB 1.649 33.733 32.600 -0.859 0.000 1.721 208 M HN 1.632 nan 8.290 nan 0.000 0.487 209 G N 0.150 108.356 108.800 -0.991 0.000 2.337 209 G HA2 0.443 4.403 3.960 0.000 0.000 0.298 209 G HA3 0.443 4.403 3.960 0.000 0.000 0.298 209 G C -2.002 172.830 174.900 -0.114 0.000 1.335 209 G CA -0.791 43.979 45.100 -0.550 0.000 0.875 209 G HN 1.098 nan 8.290 nan 0.000 0.579 210 H N -2.090 116.983 119.070 0.004 0.000 2.960 210 H HA 0.837 5.393 4.556 0.000 0.000 0.338 210 H C -0.940 174.367 175.328 -0.035 0.000 1.261 210 H CA -1.303 54.749 56.048 0.006 0.000 1.136 210 H CB 1.550 31.335 29.762 0.037 0.000 1.875 210 H HN 0.560 nan 8.280 nan 0.000 0.550 211 L N 1.436 122.698 121.223 0.064 0.000 2.362 211 L HA 0.476 4.816 4.340 0.000 0.000 0.275 211 L C -0.730 176.143 176.870 0.005 0.000 0.998 211 L CA -0.837 54.008 54.840 0.009 0.000 0.820 211 L CB 2.085 44.129 42.059 -0.025 0.000 1.270 211 L HN 0.528 nan 8.230 nan 0.000 0.415 212 I N 3.284 123.883 120.570 0.048 0.000 2.307 212 I HA 0.252 4.422 4.170 0.000 0.000 0.287 212 I C -0.134 175.992 176.117 0.015 0.000 1.054 212 I CA -0.145 61.184 61.300 0.048 0.000 1.218 212 I CB 0.965 39.104 38.000 0.232 0.000 1.398 212 I HN 0.659 nan 8.210 nan 0.000 0.475 213 Q N 5.884 125.676 119.800 -0.014 0.000 2.248 213 Q HA 0.599 4.939 4.340 0.000 0.000 0.263 213 Q C -0.414 175.577 176.000 -0.014 0.000 1.007 213 Q CA -0.977 54.805 55.803 -0.035 0.000 0.877 213 Q CB 2.701 31.407 28.738 -0.052 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.037 121.510 120.500 -0.044 0.000 2.480 214 R HA 0.313 4.653 4.340 0.000 0.000 0.306 214 R C -1.191 175.082 176.300 -0.045 0.000 0.958 214 R CA -0.560 55.512 56.100 -0.047 0.000 0.861 214 R CB 0.930 31.190 30.300 -0.066 0.000 1.171 214 R HN 0.485 nan 8.270 nan 0.000 0.445 215 K N 4.406 124.779 120.400 -0.045 0.000 2.300 215 K HA 0.201 4.521 4.320 0.000 0.000 0.264 215 K C -0.624 175.942 176.600 -0.057 0.000 1.083 215 K CA -0.483 55.777 56.287 -0.044 0.000 0.958 215 K CB 1.416 33.891 32.500 -0.041 0.000 1.318 215 K HN 0.391 nan 8.250 nan 0.000 0.448 216 K N 1.199 121.571 120.400 -0.047 0.000 2.489 216 K HA -0.054 4.266 4.320 0.000 0.000 0.278 216 K C 1.020 177.583 176.600 -0.062 0.000 1.000 216 K CA -0.193 56.065 56.287 -0.049 0.000 1.012 216 K CB 1.024 33.518 32.500 -0.010 0.000 0.903 216 K HN 0.251 nan 8.250 nan 0.000 0.485 217 V N 3.702 123.550 119.914 -0.109 0.000 2.878 217 V HA -0.063 4.057 4.120 0.000 0.000 0.250 217 V C 0.090 176.177 176.094 -0.011 0.000 1.075 217 V CA 0.941 63.172 62.300 -0.114 0.000 1.096 217 V CB -0.189 31.500 31.823 -0.225 0.000 0.724 217 V HN 0.655 nan 8.190 nan 0.000 0.467 218 H N -0.497 118.516 119.070 -0.094 0.000 2.504 218 H HA 0.622 5.178 4.556 0.000 0.000 0.322 218 H C -0.996 174.195 175.328 -0.229 0.000 1.055 218 H CA -0.771 55.166 56.048 -0.186 0.000 1.231 218 H CB 1.694 31.407 29.762 -0.082 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.917 124.648 119.914 -0.304 0.000 2.638 219 V HA 0.308 4.428 4.120 0.000 0.000 0.306 219 V C -0.841 174.953 176.094 -0.500 0.000 1.052 219 V CA -0.818 61.335 62.300 -0.245 0.000 0.885 219 V CB 1.425 33.179 31.823 -0.115 0.000 0.999 219 V HN 0.548 nan 8.190 nan 0.000 0.424 220 F N 1.883 121.839 119.950 0.010 0.000 2.532 220 F HA 0.782 5.309 4.527 0.000 0.000 0.321 220 F C 1.180 176.980 175.800 -0.000 0.000 1.089 220 F CA 0.410 58.408 58.000 -0.002 0.000 0.926 220 F CB 1.845 40.841 39.000 -0.006 0.000 1.168 220 F HN 0.841 nan 8.300 nan 0.000 0.459 221 G N 2.291 111.193 108.800 0.170 0.000 2.661 221 G HA2 -0.393 3.567 3.960 0.000 0.000 0.327 221 G HA3 -0.393 3.567 3.960 0.000 0.000 0.327 221 G C 0.565 175.504 174.900 0.065 0.000 1.320 221 G CA 0.782 45.941 45.100 0.099 0.000 0.997 221 G HN 0.896 nan 8.290 nan 0.000 0.543 222 D N 1.633 122.067 120.400 0.057 0.000 2.352 222 D HA 0.152 4.792 4.640 0.000 0.000 0.236 222 D C 0.723 177.050 176.300 0.044 0.000 1.148 222 D CA 0.503 54.527 54.000 0.040 0.000 0.844 222 D CB -0.314 40.505 40.800 0.031 0.000 0.933 222 D HN 0.673 nan 8.370 nan 0.000 0.507 223 E N 0.178 120.416 120.200 0.063 0.000 2.418 223 E HA 0.179 4.529 4.350 0.000 0.000 0.261 223 E C -0.093 176.529 176.600 0.037 0.000 1.070 223 E CA -0.218 56.221 56.400 0.064 0.000 0.931 223 E CB 1.080 30.843 29.700 0.105 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 2.020 123.261 121.223 0.029 0.000 2.289 224 L HA 0.067 4.407 4.340 0.000 0.000 0.285 224 L C 1.466 178.342 176.870 0.010 0.000 1.049 224 L CA -0.189 54.660 54.840 0.016 0.000 0.804 224 L CB 1.423 43.489 42.059 0.012 0.000 1.195 224 L HN 0.615 nan 8.230 nan 0.000 0.428 225 S N 2.737 118.437 115.700 -0.000 0.000 2.453 225 S HA -0.022 4.448 4.470 0.000 0.000 0.231 225 S C 0.327 174.917 174.600 -0.016 0.000 1.005 225 S CA 0.175 58.369 58.200 -0.010 0.000 0.949 225 S CB -0.065 63.124 63.200 -0.018 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.263 123.477 121.223 -0.014 0.000 2.298 226 L HA 0.627 4.967 4.340 0.000 0.000 0.284 226 L C -1.130 175.725 176.870 -0.026 0.000 1.013 226 L CA -0.553 54.273 54.840 -0.023 0.000 0.824 226 L CB 1.759 43.803 42.059 -0.024 0.000 1.221 226 L HN 0.023 nan 8.230 nan 0.000 0.418 227 V N 3.434 123.325 119.914 -0.039 0.000 2.555 227 V HA 0.479 4.599 4.120 0.000 0.000 0.302 227 V C 0.002 176.049 176.094 -0.078 0.000 1.038 227 V CA -0.611 61.658 62.300 -0.052 0.000 0.887 227 V CB 2.071 33.861 31.823 -0.055 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.215 120.719 114.554 -0.083 0.000 2.727 228 T HA 0.387 4.737 4.350 0.000 0.000 0.298 228 T C 1.204 175.788 174.700 -0.193 0.000 0.942 228 T CA -0.186 61.852 62.100 -0.103 0.000 0.997 228 T CB 0.719 69.548 68.868 -0.065 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.369 123.408 121.223 -0.307 0.000 2.049 229 L HA 0.253 4.593 4.340 0.000 0.000 0.203 229 L C -0.114 176.153 176.870 -1.005 0.000 1.074 229 L CA 1.180 55.574 54.840 -0.742 0.000 0.749 229 L CB 0.013 41.515 42.059 -0.929 0.000 0.907 229 L HN 0.529 nan 8.230 nan 0.000 0.439 230 F N -1.074 118.868 119.950 -0.012 0.000 2.619 230 F HA 0.500 5.027 4.527 0.000 0.000 0.308 230 F C -0.268 175.500 175.800 -0.052 0.000 1.097 230 F CA -1.035 56.950 58.000 -0.025 0.000 0.953 230 F CB 1.468 40.452 39.000 -0.027 0.000 1.287 230 F HN -0.144 nan 8.300 nan 0.000 0.446 231 R N 0.881 121.444 120.500 0.106 0.000 2.574 231 R HA 0.808 5.148 4.340 0.000 0.000 0.288 231 R C -1.989 174.248 176.300 -0.105 0.000 1.004 231 R CA -0.518 55.561 56.100 -0.036 0.000 0.895 231 R CB 1.423 31.693 30.300 -0.049 0.000 1.191 231 R HN 0.800 nan 8.270 nan 0.000 0.444 232 c N 4.659 123.080 118.600 -0.298 0.000 2.358 232 c HA 0.792 5.362 4.570 0.000 0.000 0.342 232 c C -0.119 173.791 174.090 -0.300 0.000 1.234 232 c CA -0.508 55.635 56.329 -0.310 0.000 1.969 232 c CB 0.365 42.568 42.510 -0.511 0.000 2.346 232 c HN 0.911 nan 8.230 nan 0.000 0.525 233 I N 5.007 125.459 120.570 -0.197 0.000 2.710 233 I HA 0.393 4.563 4.170 0.000 0.000 0.290 233 I C -1.757 174.255 176.117 -0.175 0.000 1.318 233 I CA -0.142 61.025 61.300 -0.222 0.000 1.045 233 I CB 1.740 39.623 38.000 -0.195 0.000 1.307 233 I HN 0.573 nan 8.210 nan 0.000 0.424 234 Q N 5.675 125.338 119.800 -0.228 0.000 2.323 234 Q HA 0.439 4.779 4.340 0.000 0.000 0.271 234 Q C -1.233 174.649 176.000 -0.197 0.000 1.048 234 Q CA -0.854 54.852 55.803 -0.161 0.000 0.792 234 Q CB 2.632 31.314 28.738 -0.093 0.000 1.280 234 Q HN 0.608 nan 8.270 nan 0.000 0.441 235 N N 2.351 120.970 118.700 -0.135 0.000 2.513 235 N HA 0.264 5.004 4.740 0.000 0.000 0.268 235 N C -0.300 175.161 175.510 -0.082 0.000 1.180 235 N CA 0.243 53.218 53.050 -0.125 0.000 0.948 235 N CB 0.696 39.150 38.487 -0.055 0.000 1.083 235 N HN 0.390 nan 8.380 nan 0.000 0.455 236 M N 2.426 121.981 119.600 -0.076 0.000 2.578 236 M HA 0.501 4.981 4.480 0.000 0.000 0.321 236 M C -1.965 174.340 176.300 0.007 0.000 1.182 236 M CA -1.987 53.296 55.300 -0.028 0.000 0.965 236 M CB 1.064 33.644 32.600 -0.034 0.000 1.694 236 M HN 0.303 nan 8.290 nan 0.000 0.461 237 P HA 0.369 nan 4.420 nan 0.000 0.284 237 P C -0.438 176.879 177.300 0.028 0.000 1.292 237 P CA -0.246 62.868 63.100 0.024 0.000 0.800 237 P CB 1.339 33.052 31.700 0.022 0.000 1.188 238 E N -1.195 119.020 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 0.000 0.000 0.196 238 E C -0.171 176.442 176.600 0.022 0.000 1.033 238 E CA 0.411 56.826 56.400 0.025 0.000 0.886 238 E CB 0.248 29.961 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.125 113.442 114.554 0.021 0.000 2.881 239 T HA 0.454 4.804 4.350 0.000 0.000 0.291 239 T C 0.061 174.774 174.700 0.021 0.000 0.990 239 T CA -0.830 61.281 62.100 0.019 0.000 0.976 239 T CB 1.153 70.030 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.557 121.793 121.223 0.022 0.000 3.550 240 L HA -0.095 4.245 4.340 0.000 0.000 0.523 240 L C -2.430 174.457 176.870 0.029 0.000 1.312 240 L CA -0.598 54.256 54.840 0.024 0.000 0.864 240 L CB -1.507 40.565 42.059 0.021 0.000 1.592 240 L HN 0.518 nan 8.230 nan 0.000 0.859 241 P HA 0.219 nan 4.420 nan 0.000 0.271 241 P C -0.437 176.894 177.300 0.051 0.000 1.233 241 P CA 0.192 63.317 63.100 0.042 0.000 0.764 241 P CB 0.566 32.294 31.700 0.046 0.000 0.825 242 N N 2.308 121.042 118.700 0.055 0.000 2.751 242 N HA 0.216 4.956 4.740 0.000 0.000 0.234 242 N C -1.337 174.216 175.510 0.073 0.000 1.403 242 N CA -0.480 52.606 53.050 0.060 0.000 0.747 242 N CB 0.277 38.791 38.487 0.045 0.000 1.326 242 N HN 0.189 nan 8.380 nan 0.000 0.532 243 N N 0.485 119.250 118.700 0.108 0.000 2.354 243 N HA 0.365 5.105 4.740 0.000 0.000 0.287 243 N C -0.677 174.941 175.510 0.180 0.000 1.016 243 N CA -0.379 52.744 53.050 0.122 0.000 0.871 243 N CB 1.729 40.278 38.487 0.103 0.000 1.299 243 N HN 0.419 nan 8.380 nan 0.000 0.482 244 S N 0.253 116.039 115.700 0.144 0.000 2.672 244 S HA 0.596 5.066 4.470 0.000 0.000 0.276 244 S C -0.193 174.533 174.600 0.210 0.000 1.207 244 S CA -0.569 57.721 58.200 0.150 0.000 1.002 244 S CB 1.452 64.720 63.200 0.113 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.383 121.137 118.600 0.257 0.000 2.505 245 c HA 0.654 5.224 4.570 0.000 0.000 0.342 245 c C -1.435 172.851 174.090 0.328 0.000 1.121 245 c CA -0.583 55.919 56.329 0.289 0.000 1.306 245 c CB -0.081 42.648 42.510 0.365 0.000 1.897 245 c HN 0.913 nan 8.230 nan 0.000 0.446 246 Y N 3.729 124.107 120.300 0.130 0.000 2.429 246 Y HA 0.767 5.317 4.550 0.000 0.000 0.342 246 Y C -0.140 175.818 175.900 0.097 0.000 1.004 246 Y CA -0.038 58.137 58.100 0.124 0.000 1.075 246 Y CB 1.727 40.260 38.460 0.120 0.000 1.214 246 Y HN 0.627 nan 8.280 nan 0.000 0.455 247 S N 3.588 119.105 115.700 -0.304 0.000 2.535 247 S HA 0.903 5.373 4.470 0.000 0.000 0.272 247 S C -1.831 172.458 174.600 -0.519 0.000 1.149 247 S CA 0.023 58.101 58.200 -0.203 0.000 0.888 247 S CB 0.805 63.957 63.200 -0.080 0.000 1.110 247 S HN 1.283 nan 8.310 nan 0.000 0.463 248 A N 2.170 124.714 122.820 -0.459 0.000 2.604 248 A HA 0.980 5.300 4.320 0.000 0.000 0.295 248 A C -0.132 176.927 177.584 -0.876 0.000 1.067 248 A CA -0.123 51.482 52.037 -0.719 0.000 0.683 248 A CB 1.139 19.858 19.000 -0.468 0.000 1.281 248 A HN 1.608 nan 8.150 nan 0.000 0.407 249 G N -0.439 107.589 108.800 -1.287 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 -1.536 173.337 174.900 -0.044 0.000 1.360 249 G CA -0.582 44.117 45.100 -0.668 0.000 0.783 249 G HN 0.782 nan 8.290 nan 0.000 0.484 250 I N 0.612 121.404 120.570 0.369 0.000 2.460 250 I HA 0.679 4.849 4.170 0.000 0.000 0.298 250 I C 0.352 176.756 176.117 0.478 0.000 0.989 250 I CA -0.711 60.848 61.300 0.432 0.000 1.173 250 I CB 1.902 40.115 38.000 0.355 0.000 1.338 250 I HN 0.739 nan 8.210 nan 0.000 0.456 251 A N 4.664 127.746 122.820 0.436 0.000 2.572 251 A HA 0.681 5.001 4.320 0.000 0.000 0.295 251 A C -1.172 176.622 177.584 0.349 0.000 1.072 251 A CA -0.757 51.478 52.037 0.329 0.000 0.691 251 A CB 1.833 20.956 19.000 0.205 0.000 1.291 251 A HN 0.602 nan 8.150 nan 0.000 0.404 252 K N 1.445 121.985 120.400 0.233 0.000 2.248 252 K HA 0.679 4.999 4.320 0.000 0.000 0.281 252 K C -1.401 175.221 176.600 0.036 0.000 1.054 252 K CA 0.075 56.388 56.287 0.044 0.000 0.903 252 K CB 0.205 32.650 32.500 -0.091 0.000 1.077 252 K HN 0.558 nan 8.250 nan 0.000 0.474 253 L N 2.864 124.133 121.223 0.077 0.000 2.346 253 L HA 0.509 4.849 4.340 0.000 0.000 0.274 253 L C -0.329 176.535 176.870 -0.010 0.000 1.007 253 L CA -1.192 53.639 54.840 -0.016 0.000 0.818 253 L CB 2.008 43.941 42.059 -0.210 0.000 1.284 253 L HN 0.654 nan 8.230 nan 0.000 0.424 254 E N 1.241 121.398 120.200 -0.071 0.000 2.214 254 E HA 0.131 4.481 4.350 0.000 0.000 0.274 254 E C -0.630 175.899 176.600 -0.118 0.000 0.977 254 E CA -0.563 55.786 56.400 -0.084 0.000 0.827 254 E CB 1.396 31.019 29.700 -0.129 0.000 1.130 254 E HN 0.444 nan 8.360 nan 0.000 0.394 255 E N 2.340 122.488 120.200 -0.086 0.000 2.614 255 E HA 0.070 4.420 4.350 0.000 0.000 0.245 255 E C 0.249 176.764 176.600 -0.142 0.000 1.039 255 E CA 1.144 57.495 56.400 -0.082 0.000 0.948 255 E CB -0.341 29.335 29.700 -0.039 0.000 0.937 255 E HN 0.786 nan 8.360 nan 0.000 0.498 256 G N 4.278 112.999 108.800 -0.133 0.000 2.284 256 G HA2 -0.181 3.779 3.960 0.000 0.000 0.201 256 G HA3 -0.181 3.779 3.960 0.000 0.000 0.201 256 G C -0.133 174.682 174.900 -0.143 0.000 0.998 256 G CA -0.095 44.923 45.100 -0.138 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.394 121.698 120.400 -0.160 0.000 2.357 257 D HA 0.518 5.158 4.640 0.000 0.000 0.242 257 D C 0.480 176.698 176.300 -0.136 0.000 1.153 257 D CA 0.469 54.383 54.000 -0.144 0.000 0.918 257 D CB 0.813 41.522 40.800 -0.151 0.000 1.181 257 D HN 0.543 nan 8.370 nan 0.000 0.435 258 E N 0.192 120.329 120.200 -0.106 0.000 2.266 258 E HA 0.474 4.824 4.350 0.000 0.000 0.268 258 E C -0.656 175.908 176.600 -0.059 0.000 0.879 258 E CA -0.690 55.657 56.400 -0.088 0.000 0.762 258 E CB 2.084 31.751 29.700 -0.056 0.000 1.199 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.738 123.935 121.223 -0.044 0.000 2.317 259 L HA 0.439 4.779 4.340 0.000 0.000 0.281 259 L C -0.312 176.680 176.870 0.203 0.000 1.024 259 L CA -0.637 54.236 54.840 0.055 0.000 0.810 259 L CB 1.369 43.433 42.059 0.007 0.000 1.240 259 L HN 0.557 nan 8.230 nan 0.000 0.427 260 Q N 3.156 123.080 119.800 0.207 0.000 2.379 260 Q HA 0.627 4.967 4.340 0.000 0.000 0.278 260 Q C -1.567 174.389 176.000 -0.072 0.000 1.068 260 Q CA -0.874 55.039 55.803 0.183 0.000 0.816 260 Q CB 2.995 31.852 28.738 0.197 0.000 1.387 260 Q HN 0.598 nan 8.270 nan 0.000 0.413 261 L N 1.919 122.972 121.223 -0.284 0.000 2.280 261 L HA 0.874 5.214 4.340 0.000 0.000 0.287 261 L C -1.346 175.367 176.870 -0.261 0.000 1.023 261 L CA -0.512 54.056 54.840 -0.454 0.000 0.819 261 L CB 1.222 42.767 42.059 -0.856 0.000 1.212 261 L HN 0.920 nan 8.230 nan 0.000 0.420 262 A N 6.363 128.993 122.820 -0.318 0.000 2.355 262 A HA 0.695 5.015 4.320 0.000 0.000 0.317 262 A C -0.767 176.659 177.584 -0.263 0.000 1.094 262 A CA -0.578 51.097 52.037 -0.604 0.000 0.764 262 A CB 1.045 19.569 19.000 -0.793 0.000 1.230 262 A HN 0.713 nan 8.150 nan 0.000 0.448 263 I N 4.108 124.530 120.570 -0.246 0.000 2.306 263 I HA 0.273 4.443 4.170 0.000 0.000 0.288 263 I C -1.913 174.238 176.117 0.057 0.000 1.036 263 I CA -1.931 59.368 61.300 -0.002 0.000 1.221 263 I CB 1.841 39.872 38.000 0.051 0.000 1.385 263 I HN 0.436 nan 8.210 nan 0.000 0.472 264 P HA 0.140 nan 4.420 nan 0.000 0.235 264 P C -0.622 176.596 177.300 -0.136 0.000 1.765 264 P CA 0.072 63.150 63.100 -0.037 0.000 1.034 264 P CB -0.069 31.637 31.700 0.010 0.000 1.984 265 R N 0.837 121.278 120.500 -0.099 0.000 2.561 265 R HA 0.275 4.615 4.340 0.000 0.000 0.266 265 R C -0.453 175.819 176.300 -0.046 0.000 1.091 265 R CA -0.739 55.317 56.100 -0.074 0.000 0.927 265 R CB 1.757 32.034 30.300 -0.039 0.000 1.240 265 R HN 0.249 nan 8.270 nan 0.000 0.449 266 E N 2.173 122.347 120.200 -0.043 0.000 2.344 266 E HA 0.002 4.352 4.350 0.000 0.000 0.270 266 E C -0.042 176.560 176.600 0.003 0.000 1.021 266 E CA -0.067 56.323 56.400 -0.016 0.000 0.887 266 E CB 0.433 30.122 29.700 -0.020 0.000 0.997 266 E HN 0.388 nan 8.360 nan 0.000 0.429 267 N N 1.574 120.283 118.700 0.015 0.000 2.688 267 N HA -0.217 4.523 4.740 0.000 0.000 0.258 267 N C -1.146 174.374 175.510 0.015 0.000 1.016 267 N CA 0.547 53.605 53.050 0.015 0.000 0.747 267 N CB -0.572 37.922 38.487 0.011 0.000 0.895 267 N HN 0.561 nan 8.380 nan 0.000 0.543 268 A N 1.374 124.207 122.820 0.021 0.000 2.498 268 A HA 0.132 4.452 4.320 0.000 0.000 0.239 268 A C 0.684 178.288 177.584 0.032 0.000 1.068 268 A CA 0.229 52.291 52.037 0.042 0.000 0.766 268 A CB 0.389 19.431 19.000 0.071 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.657 121.489 119.800 0.054 0.000 2.503 269 Q HA 0.409 4.749 4.340 0.000 0.000 0.227 269 Q C -0.167 175.848 176.000 0.025 0.000 1.109 269 Q CA 0.189 56.011 55.803 0.033 0.000 0.922 269 Q CB 0.329 29.091 28.738 0.039 0.000 1.249 269 Q HN 0.720 nan 8.270 nan 0.000 0.530 270 I N -2.415 118.128 120.570 -0.044 0.000 3.170 270 I HA 0.688 4.858 4.170 0.000 0.000 0.312 270 I C -0.096 175.956 176.117 -0.110 0.000 1.085 270 I CA -1.149 60.072 61.300 -0.132 0.000 0.999 270 I CB 2.122 39.965 38.000 -0.261 0.000 1.233 270 I HN 0.110 nan 8.210 nan 0.000 0.467 271 S N 1.376 116.997 115.700 -0.131 0.000 2.525 271 S HA 0.571 5.041 4.470 0.000 0.000 0.290 271 S C 0.014 174.560 174.600 -0.089 0.000 1.152 271 S CA -0.788 57.365 58.200 -0.079 0.000 1.072 271 S CB 0.886 64.056 63.200 -0.050 0.000 1.027 271 S HN 0.619 nan 8.310 nan 0.000 0.500 272 L N 3.261 124.449 121.223 -0.058 0.000 2.928 272 L HA 0.359 4.699 4.340 0.000 0.000 0.246 272 L C -0.362 176.511 176.870 0.005 0.000 1.239 272 L CA -0.264 54.543 54.840 -0.054 0.000 1.035 272 L CB 0.007 42.025 42.059 -0.069 0.000 1.360 272 L HN 0.521 nan 8.230 nan 0.000 0.529 273 D N 0.736 121.153 120.400 0.028 0.000 2.308 273 D HA 0.110 4.750 4.640 0.000 0.000 0.251 273 D C 1.256 177.631 176.300 0.125 0.000 1.127 273 D CA 0.101 54.140 54.000 0.066 0.000 0.876 273 D CB 2.274 43.111 40.800 0.061 0.000 1.176 273 D HN 0.175 nan 8.370 nan 0.000 0.446 274 G N 1.818 110.704 108.800 0.143 0.000 2.586 274 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 274 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 274 G C 0.818 175.872 174.900 0.257 0.000 1.128 274 G CA 0.327 45.554 45.100 0.212 0.000 0.774 274 G HN 0.503 nan 8.290 nan 0.000 0.543 275 D N -0.824 119.704 120.400 0.213 0.000 2.369 275 D HA 0.101 4.741 4.640 0.000 0.000 0.211 275 D C 1.394 177.898 176.300 0.341 0.000 1.077 275 D CA -0.104 54.025 54.000 0.215 0.000 0.842 275 D CB 0.420 41.294 40.800 0.122 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.622 119.498 119.914 0.342 0.000 3.408 276 V HA 0.186 4.307 4.120 0.000 0.000 0.263 276 V C -0.275 175.890 176.094 0.118 0.000 1.503 276 V CA 0.752 63.206 62.300 0.256 0.000 1.046 276 V CB 1.003 32.901 31.823 0.125 0.000 0.851 276 V HN 0.129 nan 8.190 nan 0.000 0.435 277 T N 3.027 117.683 114.554 0.170 0.000 2.963 277 T HA 0.613 4.963 4.350 0.000 0.000 0.328 277 T C -0.978 173.913 174.700 0.319 0.000 1.048 277 T CA -0.179 61.938 62.100 0.028 0.000 1.033 277 T CB 0.490 69.341 68.868 -0.030 0.000 1.010 277 T HN 0.329 nan 8.240 nan 0.000 0.469 278 F N 1.114 121.233 119.950 0.282 0.000 2.664 278 F HA 0.931 5.458 4.527 0.000 0.000 0.317 278 F C -1.751 174.047 175.800 -0.004 0.000 1.108 278 F CA -2.045 56.085 58.000 0.217 0.000 0.957 278 F CB 1.390 40.505 39.000 0.191 0.000 1.365 278 F HN 0.331 nan 8.300 nan 0.000 0.475 279 F N 0.647 120.367 119.950 -0.384 0.000 2.604 279 F HA 0.824 5.351 4.527 0.000 0.000 0.316 279 F C -0.785 174.590 175.800 -0.709 0.000 1.136 279 F CA -1.082 56.496 58.000 -0.703 0.000 0.989 279 F CB 1.826 40.086 39.000 -1.233 0.000 1.258 279 F HN 0.999 nan 8.300 nan 0.000 0.451 280 G N 2.453 110.505 108.800 -1.246 0.000 2.677 280 G HA2 0.835 4.795 3.960 0.000 0.000 0.291 280 G HA3 0.835 4.795 3.960 0.000 0.000 0.291 280 G C -2.386 171.812 174.900 -1.169 0.000 1.435 280 G CA -0.380 43.969 45.100 -1.252 0.000 0.826 280 G HN 1.158 nan 8.290 nan 0.000 0.491 281 A N -0.459 122.037 122.820 -0.540 0.000 2.475 281 A HA 0.841 5.161 4.320 0.000 0.000 0.301 281 A C -1.672 176.017 177.584 0.174 0.000 1.059 281 A CA -0.629 51.316 52.037 -0.153 0.000 0.710 281 A CB 2.088 20.942 19.000 -0.244 0.000 1.288 281 A HN 1.753 nan 8.150 nan 0.000 0.408 282 L N 0.932 122.387 121.223 0.386 0.000 2.385 282 L HA 0.638 4.978 4.340 0.000 0.000 0.273 282 L C -0.308 176.751 176.870 0.316 0.000 0.990 282 L CA -0.365 54.694 54.840 0.365 0.000 0.821 282 L CB 1.774 44.080 42.059 0.411 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.247 125.717 120.400 0.117 0.000 2.276 283 K HA 0.490 4.810 4.320 0.000 0.000 0.285 283 K C -0.982 175.513 176.600 -0.175 0.000 1.062 283 K CA -0.474 55.616 56.287 -0.329 0.000 0.918 283 K CB 0.545 32.766 32.500 -0.465 0.000 1.055 283 K HN 0.749 nan 8.250 nan 0.000 0.477 284 L N 5.202 126.325 121.223 -0.166 0.000 2.417 284 L HA 0.208 4.548 4.340 0.000 0.000 0.268 284 L C 0.631 177.459 176.870 -0.070 0.000 1.158 284 L CA -0.620 54.188 54.840 -0.054 0.000 0.819 284 L CB 0.438 42.507 42.059 0.017 0.000 1.112 284 L HN 0.595 nan 8.230 nan 0.000 0.458 285 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 42.046 42.059 -0.022 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502