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_D 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 -0.004 0.000 1.184 143 T N 3.531 118.087 114.554 0.003 0.000 2.900 143 T HA 0.488 4.838 4.350 0.000 0.000 0.295 143 T C -0.711 173.994 174.700 0.009 0.000 1.044 143 T CA -0.527 61.578 62.100 0.009 0.000 0.995 143 T CB 2.408 71.286 68.868 0.017 0.000 1.072 143 T HN 0.684 nan 8.240 nan 0.000 0.473 144 Q N 2.404 122.214 119.800 0.017 0.000 2.421 144 Q HA 0.230 4.570 4.340 0.000 0.000 0.242 144 Q C -0.681 175.352 176.000 0.054 0.000 1.024 144 Q CA -0.679 55.136 55.803 0.020 0.000 0.891 144 Q CB 0.613 29.365 28.738 0.023 0.000 1.222 144 Q HN 0.516 nan 8.270 nan 0.000 0.483 145 D N 1.725 122.154 120.400 0.048 0.000 2.357 145 D HA 0.244 4.884 4.640 0.000 0.000 0.242 145 D C -0.094 176.279 176.300 0.121 0.000 1.153 145 D CA 0.044 54.094 54.000 0.084 0.000 0.918 145 D CB 0.818 41.663 40.800 0.075 0.000 1.181 145 D HN 0.607 nan 8.370 nan 0.000 0.435 146 C N -0.099 119.279 119.300 0.130 0.000 3.289 146 C HA 0.749 5.209 4.460 0.000 0.000 0.354 146 C C -1.209 173.727 174.990 -0.091 0.000 1.201 146 C CA -1.171 57.913 59.018 0.110 0.000 1.199 146 C CB 0.036 27.910 27.740 0.222 0.000 1.511 146 C HN 0.688 nan 8.230 nan 0.000 0.506 147 L N 1.464 122.532 121.223 -0.259 0.000 2.422 147 L HA 0.806 5.146 4.340 0.000 0.000 0.264 147 L C -0.953 175.543 176.870 -0.624 0.000 0.984 147 L CA -0.081 54.437 54.840 -0.538 0.000 0.819 147 L CB 2.012 43.861 42.059 -0.351 0.000 1.330 147 L HN 1.039 nan 8.230 nan 0.000 0.410 148 Q N 3.767 123.085 119.800 -0.804 0.000 2.372 148 Q HA 0.684 5.024 4.340 0.000 0.000 0.273 148 Q C -2.113 173.686 176.000 -0.335 0.000 1.078 148 Q CA -0.714 54.796 55.803 -0.488 0.000 0.806 148 Q CB 2.403 30.988 28.738 -0.256 0.000 1.332 148 Q HN 0.727 nan 8.270 nan 0.000 0.435 149 L N 4.488 125.537 121.223 -0.290 0.000 2.354 149 L HA 0.699 5.039 4.340 0.000 0.000 0.269 149 L C -0.423 176.489 176.870 0.070 0.000 1.005 149 L CA -1.054 53.690 54.840 -0.160 0.000 0.819 149 L CB 1.962 43.774 42.059 -0.411 0.000 1.311 149 L HN 0.671 nan 8.230 nan 0.000 0.423 150 I N -0.812 119.949 120.570 0.318 0.000 2.828 150 I HA 0.817 4.987 4.170 0.000 0.000 0.302 150 I C 0.045 176.503 176.117 0.568 0.000 1.101 150 I CA -1.012 60.571 61.300 0.471 0.000 1.031 150 I CB 2.057 40.239 38.000 0.303 0.000 1.231 150 I HN 0.620 nan 8.210 nan 0.000 0.427 151 A N 2.487 125.580 122.820 0.456 0.000 2.540 151 A HA 0.099 4.419 4.320 0.000 0.000 0.239 151 A C -0.276 177.360 177.584 0.087 0.000 1.061 151 A CA 0.293 52.401 52.037 0.117 0.000 0.758 151 A CB -0.143 18.849 19.000 -0.014 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.676 122.080 120.400 0.007 0.000 2.467 152 D HA 0.297 4.937 4.640 0.000 0.000 0.220 152 D C 1.206 177.497 176.300 -0.016 0.000 1.103 152 D CA 0.325 54.337 54.000 0.020 0.000 0.886 152 D CB 0.365 41.178 40.800 0.021 0.000 1.025 152 D HN 0.377 nan 8.370 nan 0.000 0.514 153 S N 2.683 118.383 115.700 0.001 0.000 2.537 153 S HA -0.113 4.357 4.470 0.000 0.000 0.240 153 S C 1.126 175.721 174.600 -0.009 0.000 0.981 153 S CA 0.377 58.571 58.200 -0.009 0.000 0.948 153 S CB 0.007 63.210 63.200 0.005 0.000 0.759 153 S HN 0.469 nan 8.310 nan 0.000 0.531 154 E N 1.107 121.305 120.200 -0.004 0.000 2.479 154 E HA 0.182 4.532 4.350 0.000 0.000 0.193 154 E C -0.105 176.489 176.600 -0.011 0.000 1.049 154 E CA 0.273 56.672 56.400 -0.003 0.000 0.870 154 E CB 0.370 30.074 29.700 0.006 0.000 0.944 154 E HN 0.444 nan 8.360 nan 0.000 0.492 155 T N 2.135 116.675 114.554 -0.022 0.000 2.907 155 T HA 0.405 4.755 4.350 0.000 0.000 0.292 155 T C -2.575 172.099 174.700 -0.043 0.000 1.043 155 T CA -1.351 60.731 62.100 -0.030 0.000 1.003 155 T CB 2.647 71.495 68.868 -0.034 0.000 1.084 155 T HN -0.063 nan 8.240 nan 0.000 0.483 156 P HA 0.273 nan 4.420 nan 0.000 0.284 156 P C -0.197 177.072 177.300 -0.052 0.000 1.258 156 P CA -0.475 62.601 63.100 -0.040 0.000 0.824 156 P CB 0.338 32.023 31.700 -0.026 0.000 1.038 157 T N -0.155 114.365 114.554 -0.056 0.000 2.946 157 T HA 0.176 4.526 4.350 0.000 0.000 0.311 157 T C 0.699 175.386 174.700 -0.022 0.000 1.063 157 T CA -0.327 61.737 62.100 -0.060 0.000 1.139 157 T CB -0.288 68.548 68.868 -0.053 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.956 123.526 120.570 -0.000 0.000 2.371 158 I HA 0.164 4.334 4.170 0.000 0.000 0.290 158 I C 0.554 176.737 176.117 0.110 0.000 1.028 158 I CA -0.640 60.680 61.300 0.033 0.000 1.345 158 I CB 0.874 38.881 38.000 0.012 0.000 1.407 158 I HN 0.535 nan 8.210 nan 0.000 0.501 159 Q N 6.893 126.739 119.800 0.077 0.000 2.290 159 Q HA 0.387 4.727 4.340 0.000 0.000 0.259 159 Q C -0.585 175.483 176.000 0.113 0.000 0.941 159 Q CA -0.378 55.490 55.803 0.109 0.000 0.912 159 Q CB 2.164 30.938 28.738 0.060 0.000 1.244 159 Q HN 0.518 nan 8.270 nan 0.000 0.441 160 K N 0.845 121.364 120.400 0.198 0.000 3.278 160 K HA 0.279 4.599 4.320 0.000 0.000 0.200 160 K C -0.305 176.419 176.600 0.206 0.000 1.107 160 K CA -0.262 56.127 56.287 0.170 0.000 0.923 160 K CB 1.045 33.635 32.500 0.150 0.000 0.787 160 K HN 0.932 nan 8.250 nan 0.000 0.481 161 G N 1.002 109.881 108.800 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 0.378 175.319 174.900 0.070 0.000 0.563 161 G CA 0.389 45.540 45.100 0.085 0.000 0.945 161 G HN 0.360 nan 8.290 nan 0.000 0.470 162 S N 0.208 115.886 115.700 -0.037 0.000 1.811 162 S HA -0.263 4.207 4.470 0.000 0.000 0.234 162 S C 0.803 175.209 174.600 -0.322 0.000 0.947 162 S CA 2.092 60.155 58.200 -0.228 0.000 1.485 162 S CB -1.251 61.724 63.200 -0.376 0.000 1.892 162 S HN 1.364 nan 8.310 nan 0.000 0.542 163 Y N 0.993 121.318 120.300 0.043 0.000 2.528 163 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 163 Y C 0.521 176.433 175.900 0.020 0.000 1.093 163 Y CA -0.613 57.478 58.100 -0.015 0.000 1.134 163 Y CB 1.720 40.167 38.460 -0.022 0.000 1.253 163 Y HN -0.004 nan 8.280 nan 0.000 0.478 164 T N 2.928 117.518 114.554 0.059 0.000 2.879 164 T HA 0.497 4.847 4.350 0.000 0.000 0.290 164 T C -1.289 173.332 174.700 -0.131 0.000 0.993 164 T CA -0.682 61.451 62.100 0.054 0.000 0.975 164 T CB 0.267 69.142 68.868 0.012 0.000 0.981 164 T HN 0.205 nan 8.240 nan 0.000 0.439 165 F N 1.567 121.490 119.950 -0.046 0.000 2.450 165 F HA 0.575 5.102 4.527 0.000 0.000 0.332 165 F C 0.314 175.961 175.800 -0.254 0.000 1.093 165 F CA -1.166 56.763 58.000 -0.118 0.000 1.003 165 F CB 1.192 40.137 39.000 -0.091 0.000 1.151 165 F HN 0.186 nan 8.300 nan 0.000 0.474 166 V N 4.583 124.313 119.914 -0.306 0.000 2.583 166 V HA 0.252 4.372 4.120 0.000 0.000 0.287 166 V C -2.006 173.566 176.094 -0.870 0.000 1.051 166 V CA -1.640 60.249 62.300 -0.685 0.000 1.010 166 V CB 0.990 32.102 31.823 -1.184 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.130 nan 4.420 nan 0.000 0.279 167 P C -0.877 176.198 177.300 -0.375 0.000 1.318 167 P CA -0.340 62.539 63.100 -0.367 0.000 0.819 167 P CB 0.223 31.810 31.700 -0.189 0.000 0.927 168 W N 4.061 125.386 121.300 0.040 0.000 2.237 168 W HA 0.451 5.111 4.660 0.000 0.000 0.335 168 W C 0.142 176.682 176.519 0.035 0.000 1.230 168 W CA -0.772 56.601 57.345 0.048 0.000 1.253 168 W CB 0.760 30.264 29.460 0.073 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.639 125.079 121.223 0.362 0.000 2.410 169 L HA 0.464 4.804 4.340 0.000 0.000 0.270 169 L C -1.002 175.970 176.870 0.171 0.000 0.983 169 L CA -1.077 53.883 54.840 0.201 0.000 0.822 169 L CB 1.339 43.491 42.059 0.156 0.000 1.285 169 L HN 0.362 nan 8.230 nan 0.000 0.409 170 L N 3.354 124.638 121.223 0.101 0.000 2.534 170 L HA 0.196 4.536 4.340 0.000 0.000 0.271 170 L C 1.203 178.112 176.870 0.065 0.000 1.178 170 L CA 1.021 55.887 54.840 0.044 0.000 0.907 170 L CB 1.002 43.072 42.059 0.018 0.000 1.164 170 L HN 0.898 nan 8.230 nan 0.000 0.482 171 S N 5.152 120.882 115.700 0.050 0.000 2.371 171 S HA 0.195 4.665 4.470 0.000 0.000 0.221 171 S C 0.050 174.794 174.600 0.239 0.000 1.036 171 S CA 0.723 59.006 58.200 0.139 0.000 0.965 171 S CB -0.057 63.240 63.200 0.161 0.000 0.845 171 S HN 0.686 nan 8.310 nan 0.000 0.475 172 F N -0.233 119.723 119.950 0.010 0.000 2.725 172 F HA 0.604 5.131 4.527 0.000 0.000 0.311 172 F C -1.394 174.406 175.800 -0.000 0.000 1.121 172 F CA -1.206 56.798 58.000 0.008 0.000 0.978 172 F CB 0.885 39.890 39.000 0.009 0.000 1.274 172 F HN -0.059 nan 8.300 nan 0.000 0.440 173 K N 3.808 124.242 120.400 0.057 0.000 2.507 173 K HA 0.589 4.909 4.320 0.000 0.000 0.252 173 K C -1.727 174.968 176.600 0.158 0.000 0.943 173 K CA -0.765 55.489 56.287 -0.055 0.000 0.808 173 K CB 2.012 34.484 32.500 -0.047 0.000 1.142 173 K HN 1.023 nan 8.250 nan 0.000 0.426 174 R N 3.026 123.629 120.500 0.171 0.000 2.534 174 R HA 0.511 4.851 4.340 0.000 0.000 0.301 174 R C -0.368 175.998 176.300 0.111 0.000 0.961 174 R CA 0.468 56.689 56.100 0.202 0.000 0.871 174 R CB 1.525 32.014 30.300 0.315 0.000 1.170 174 R HN 0.958 nan 8.270 nan 0.000 0.446 175 G N 1.416 110.265 108.800 0.081 0.000 2.615 175 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 175 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 175 G C 0.047 174.973 174.900 0.044 0.000 1.339 175 G CA 0.016 45.151 45.100 0.058 0.000 0.884 175 G HN 0.763 nan 8.290 nan 0.000 0.559 176 S N -1.637 114.088 115.700 0.040 0.000 2.666 176 S HA 0.598 5.068 4.470 0.000 0.000 0.239 176 S C 1.984 176.608 174.600 0.039 0.000 1.031 176 S CA 1.087 59.306 58.200 0.032 0.000 1.015 176 S CB 0.897 64.113 63.200 0.026 0.000 0.981 176 S HN 2.112 nan 8.310 nan 0.000 0.547 177 A N 1.497 124.356 122.820 0.066 0.000 2.016 177 A HA 0.489 4.809 4.320 0.000 0.000 0.217 177 A C 0.717 178.359 177.584 0.097 0.000 1.162 177 A CA 0.541 52.645 52.037 0.112 0.000 0.662 177 A CB -0.230 18.878 19.000 0.180 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.785 120.467 121.223 0.048 0.000 2.354 178 L HA 0.616 4.956 4.340 0.000 0.000 0.269 178 L C -0.504 176.326 176.870 -0.066 0.000 1.005 178 L CA -0.504 54.314 54.840 -0.037 0.000 0.819 178 L CB 2.166 44.188 42.059 -0.062 0.000 1.311 178 L HN 0.197 nan 8.230 nan 0.000 0.423 179 E N 0.795 120.938 120.200 -0.095 0.000 2.408 179 E HA 0.270 4.620 4.350 0.000 0.000 0.275 179 E C -1.582 174.958 176.600 -0.100 0.000 0.935 179 E CA -0.767 55.584 56.400 -0.082 0.000 0.775 179 E CB 2.961 32.629 29.700 -0.054 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.375 122.527 120.200 -0.079 0.000 2.197 180 E HA 0.222 4.572 4.350 0.000 0.000 0.281 180 E C -1.248 175.332 176.600 -0.033 0.000 0.995 180 E CA -0.296 56.066 56.400 -0.064 0.000 0.808 180 E CB 1.130 30.805 29.700 -0.042 0.000 1.093 180 E HN 0.278 nan 8.360 nan 0.000 0.394 181 K N 4.389 124.776 120.400 -0.022 0.000 2.637 181 K HA 0.099 4.419 4.320 0.000 0.000 0.248 181 K C -1.054 175.546 176.600 0.001 0.000 0.971 181 K CA -0.286 55.993 56.287 -0.014 0.000 0.858 181 K CB 0.760 33.243 32.500 -0.029 0.000 1.170 181 K HN 0.649 nan 8.250 nan 0.000 0.443 182 E N 3.236 123.440 120.200 0.006 0.000 2.210 182 E HA -0.354 3.996 4.350 0.000 0.000 0.201 182 E C -0.458 176.161 176.600 0.032 0.000 1.339 182 E CA 0.711 57.114 56.400 0.005 0.000 0.699 182 E CB -1.108 28.581 29.700 -0.020 0.000 1.126 182 E HN 0.896 nan 8.360 nan 0.000 0.355 183 N N -0.631 118.121 118.700 0.087 0.000 2.741 183 N HA -0.211 4.529 4.740 0.000 0.000 0.251 183 N C -0.720 174.951 175.510 0.270 0.000 1.112 183 N CA 1.773 54.944 53.050 0.201 0.000 0.750 183 N CB -0.167 38.408 38.487 0.147 0.000 1.119 183 N HN 0.355 nan 8.380 nan 0.000 0.561 184 K N 0.074 120.559 120.400 0.142 0.000 2.444 184 K HA 0.562 4.882 4.320 0.000 0.000 0.252 184 K C -0.259 176.346 176.600 0.009 0.000 0.993 184 K CA -0.687 55.675 56.287 0.124 0.000 0.847 184 K CB 1.697 34.239 32.500 0.070 0.000 1.340 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.693 123.231 120.570 -0.053 0.000 2.315 185 I HA 0.170 4.340 4.170 0.000 0.000 0.291 185 I C -0.740 175.279 176.117 -0.163 0.000 1.006 185 I CA -0.809 60.375 61.300 -0.195 0.000 1.265 185 I CB 0.878 38.639 38.000 -0.397 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.605 129.740 121.223 -0.147 0.000 2.282 186 L HA 0.453 4.793 4.340 0.000 0.000 0.288 186 L C -0.390 176.384 176.870 -0.159 0.000 1.033 186 L CA -0.267 54.494 54.840 -0.132 0.000 0.807 186 L CB 1.530 43.536 42.059 -0.089 0.000 1.209 186 L HN 0.260 nan 8.230 nan 0.000 0.423 187 V N 6.303 126.106 119.914 -0.185 0.000 2.530 187 V HA 0.335 4.455 4.120 0.000 0.000 0.282 187 V C 0.747 176.787 176.094 -0.091 0.000 1.048 187 V CA -0.400 61.784 62.300 -0.193 0.000 0.997 187 V CB 0.998 32.657 31.823 -0.273 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.815 123.198 120.400 -0.028 0.000 2.402 188 K HA 0.377 4.697 4.320 0.000 0.000 0.204 188 K C 0.002 176.620 176.600 0.031 0.000 1.056 188 K CA 0.097 56.382 56.287 -0.004 0.000 1.069 188 K CB 1.194 33.694 32.500 0.000 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.927 121.176 120.200 0.082 0.000 2.287 189 E HA 0.174 4.524 4.350 0.000 0.000 0.274 189 E C -1.238 175.453 176.600 0.152 0.000 0.896 189 E CA -0.240 56.218 56.400 0.098 0.000 0.788 189 E CB 1.893 31.653 29.700 0.099 0.000 1.244 189 E HN -0.141 nan 8.360 nan 0.000 0.408 190 T N 1.554 116.157 114.554 0.081 0.000 2.946 190 T HA 0.457 4.807 4.350 0.000 0.000 0.311 190 T C 0.337 175.082 174.700 0.074 0.000 1.063 190 T CA 0.489 62.634 62.100 0.076 0.000 1.139 190 T CB 0.805 69.683 68.868 0.016 0.000 0.994 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.152 110.004 108.800 0.087 0.000 2.317 191 G HA2 0.375 4.335 3.960 0.000 0.000 0.293 191 G HA3 0.375 4.335 3.960 0.000 0.000 0.293 191 G C -2.243 172.579 174.900 -0.130 0.000 1.287 191 G CA -0.988 44.054 45.100 -0.097 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.172 120.080 120.300 -0.078 0.000 2.326 192 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 192 Y C -0.115 175.721 175.900 -0.106 0.000 1.023 192 Y CA -0.231 57.894 58.100 0.041 0.000 1.143 192 Y CB 1.340 39.818 38.460 0.031 0.000 1.183 192 Y HN 0.371 nan 8.280 nan 0.000 0.485 193 F N 2.756 122.855 119.950 0.248 0.000 2.579 193 F HA 0.421 4.948 4.527 0.000 0.000 0.324 193 F C -0.851 175.118 175.800 0.282 0.000 1.058 193 F CA -1.500 56.628 58.000 0.214 0.000 0.944 193 F CB 1.311 40.380 39.000 0.113 0.000 1.245 193 F HN 0.259 nan 8.300 nan 0.000 0.477 194 F N 4.070 124.214 119.950 0.323 0.000 2.332 194 F HA 0.662 5.189 4.527 0.000 0.000 0.368 194 F C -0.877 175.089 175.800 0.277 0.000 1.110 194 F CA -0.999 57.150 58.000 0.249 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 7.511 127.912 120.570 -0.281 0.000 2.437 195 I HA 0.381 4.551 4.170 0.000 0.000 0.298 195 I C -1.077 174.748 176.117 -0.485 0.000 0.984 195 I CA -1.060 60.082 61.300 -0.264 0.000 1.214 195 I CB 1.428 39.424 38.000 -0.007 0.000 1.365 195 I HN 0.595 nan 8.210 nan 0.000 0.469 196 Y N 2.651 122.726 120.300 -0.376 0.000 2.571 196 Y HA 0.916 5.466 4.550 0.000 0.000 0.341 196 Y C -0.531 175.297 175.900 -0.119 0.000 1.076 196 Y CA -1.194 56.674 58.100 -0.387 0.000 1.029 196 Y CB 1.797 40.089 38.460 -0.280 0.000 1.308 196 Y HN 0.627 nan 8.280 nan 0.000 0.461 197 G N 1.747 110.418 108.800 -0.215 0.000 2.759 197 G HA2 0.495 4.455 3.960 0.000 0.000 0.297 197 G HA3 0.495 4.455 3.960 0.000 0.000 0.297 197 G C -2.566 172.134 174.900 -0.333 0.000 1.434 197 G CA -0.958 44.031 45.100 -0.186 0.000 0.980 197 G HN 0.894 nan 8.290 nan 0.000 0.531 198 Q N 0.690 120.168 119.800 -0.537 0.000 2.359 198 Q HA 0.731 5.071 4.340 0.000 0.000 0.274 198 Q C -1.805 173.911 176.000 -0.472 0.000 1.074 198 Q CA -0.724 54.815 55.803 -0.440 0.000 0.810 198 Q CB 2.942 31.374 28.738 -0.511 0.000 1.342 198 Q HN 0.490 nan 8.270 nan 0.000 0.427 199 V N 3.335 123.082 119.914 -0.279 0.000 2.789 199 V HA 0.446 4.566 4.120 0.000 0.000 0.311 199 V C -1.208 174.682 176.094 -0.340 0.000 1.073 199 V CA -0.905 61.160 62.300 -0.391 0.000 0.921 199 V CB 1.870 33.326 31.823 -0.612 0.000 1.009 199 V HN 0.777 nan 8.190 nan 0.000 0.426 200 L N 4.981 125.999 121.223 -0.341 0.000 2.262 200 L HA 0.571 4.911 4.340 0.000 0.000 0.288 200 L C -1.075 175.608 176.870 -0.310 0.000 1.035 200 L CA -0.036 54.688 54.840 -0.194 0.000 0.820 200 L CB 0.327 42.344 42.059 -0.070 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.591 122.898 120.300 0.010 0.000 2.313 201 Y HA 0.419 4.969 4.550 0.000 0.000 0.332 201 Y C 1.355 177.255 175.900 -0.000 0.000 1.071 201 Y CA -0.014 58.085 58.100 -0.001 0.000 1.169 201 Y CB 1.462 39.919 38.460 -0.005 0.000 1.192 201 Y HN 0.676 nan 8.280 nan 0.000 0.487 202 T N -2.294 112.330 114.554 0.118 0.000 3.288 202 T HA 0.125 4.475 4.350 0.000 0.000 0.293 202 T C -0.357 174.386 174.700 0.072 0.000 1.008 202 T CA -0.556 61.587 62.100 0.073 0.000 0.929 202 T CB -0.154 68.733 68.868 0.033 0.000 1.152 202 T HN 0.510 nan 8.240 nan 0.000 0.517 203 D N 1.267 121.729 120.400 0.104 0.000 2.255 203 D HA 0.308 4.948 4.640 0.000 0.000 0.249 203 D C 0.721 177.049 176.300 0.046 0.000 1.078 203 D CA -0.384 53.660 54.000 0.073 0.000 0.896 203 D CB 1.997 42.851 40.800 0.090 0.000 1.194 203 D HN 0.037 nan 8.370 nan 0.000 0.429 204 K N 0.630 121.052 120.400 0.036 0.000 2.418 204 K HA 0.050 4.370 4.320 0.000 0.000 0.195 204 K C 0.329 176.952 176.600 0.038 0.000 1.035 204 K CA 0.220 56.527 56.287 0.033 0.000 1.003 204 K CB -0.017 32.502 32.500 0.031 0.000 0.793 204 K HN 0.345 nan 8.250 nan 0.000 0.494 205 T N 1.037 115.612 114.554 0.034 0.000 2.939 205 T HA -0.128 4.222 4.350 0.000 0.000 0.319 205 T C 0.923 175.656 174.700 0.055 0.000 1.082 205 T CA 0.576 62.712 62.100 0.060 0.000 1.133 205 T CB 0.165 69.047 68.868 0.024 0.000 1.019 205 T HN 0.402 nan 8.240 nan 0.000 0.548 206 Y N 1.415 121.693 120.300 -0.038 0.000 2.298 206 Y HA 0.156 4.707 4.550 0.000 0.000 0.287 206 Y C 0.631 176.497 175.900 -0.056 0.000 1.164 206 Y CA 0.523 58.599 58.100 -0.039 0.000 1.229 206 Y CB 0.069 38.508 38.460 -0.035 0.000 0.977 206 Y HN 0.603 nan 8.280 nan 0.000 0.538 207 A N 1.382 123.678 122.820 -0.873 0.000 2.465 207 A HA 0.648 4.968 4.320 0.000 0.000 0.292 207 A C -0.947 176.306 177.584 -0.551 0.000 1.041 207 A CA -0.923 50.637 52.037 -0.795 0.000 0.718 207 A CB 1.071 19.374 19.000 -1.161 0.000 1.266 207 A HN 0.200 nan 8.150 nan 0.000 0.403 208 M N 0.932 120.233 119.600 -0.498 0.000 2.777 208 M HA 0.897 5.377 4.480 0.000 0.000 0.307 208 M C 0.497 176.320 176.300 -0.795 0.000 1.228 208 M CA -0.114 54.786 55.300 -0.667 0.000 0.871 208 M CB 1.679 33.766 32.600 -0.855 0.000 1.721 208 M HN 1.629 nan 8.290 nan 0.000 0.487 209 G N 0.163 108.398 108.800 -0.942 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 -2.008 172.837 174.900 -0.091 0.000 1.335 209 G CA -0.786 44.003 45.100 -0.518 0.000 0.875 209 G HN 1.091 nan 8.290 nan 0.000 0.579 210 H N -2.097 116.978 119.070 0.009 0.000 2.960 210 H HA 0.838 5.394 4.556 0.000 0.000 0.338 210 H C -0.951 174.356 175.328 -0.035 0.000 1.261 210 H CA -1.299 54.753 56.048 0.007 0.000 1.136 210 H CB 1.561 31.343 29.762 0.033 0.000 1.875 210 H HN 0.558 nan 8.280 nan 0.000 0.550 211 L N 1.401 122.663 121.223 0.065 0.000 2.362 211 L HA 0.481 4.821 4.340 0.000 0.000 0.275 211 L C -0.735 176.140 176.870 0.008 0.000 0.998 211 L CA -0.861 53.984 54.840 0.008 0.000 0.820 211 L CB 2.116 44.161 42.059 -0.024 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.175 123.773 120.570 0.046 0.000 2.306 212 I HA 0.256 4.426 4.170 0.000 0.000 0.288 212 I C -0.147 175.978 176.117 0.014 0.000 1.036 212 I CA -0.147 61.178 61.300 0.043 0.000 1.221 212 I CB 1.018 39.151 38.000 0.221 0.000 1.385 212 I HN 0.652 nan 8.210 nan 0.000 0.472 213 Q N 5.905 125.696 119.800 -0.015 0.000 2.248 213 Q HA 0.601 4.942 4.340 0.000 0.000 0.263 213 Q C -0.424 175.568 176.000 -0.013 0.000 1.007 213 Q CA -0.982 54.800 55.803 -0.034 0.000 0.877 213 Q CB 2.708 31.416 28.738 -0.051 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.050 121.525 120.500 -0.042 0.000 2.480 214 R HA 0.312 4.652 4.340 0.000 0.000 0.306 214 R C -1.204 175.070 176.300 -0.043 0.000 0.958 214 R CA -0.563 55.510 56.100 -0.045 0.000 0.861 214 R CB 0.936 31.198 30.300 -0.064 0.000 1.171 214 R HN 0.485 nan 8.270 nan 0.000 0.445 215 K N 4.395 124.769 120.400 -0.044 0.000 2.300 215 K HA 0.200 4.520 4.320 0.000 0.000 0.264 215 K C -0.611 175.957 176.600 -0.054 0.000 1.083 215 K CA -0.474 55.788 56.287 -0.043 0.000 0.958 215 K CB 1.399 33.875 32.500 -0.039 0.000 1.318 215 K HN 0.387 nan 8.250 nan 0.000 0.448 216 K N 1.218 121.592 120.400 -0.045 0.000 2.489 216 K HA -0.055 4.265 4.320 0.000 0.000 0.278 216 K C 1.027 177.592 176.600 -0.058 0.000 1.000 216 K CA -0.192 56.068 56.287 -0.046 0.000 1.012 216 K CB 1.023 33.518 32.500 -0.007 0.000 0.903 216 K HN 0.254 nan 8.250 nan 0.000 0.485 217 V N 3.734 123.585 119.914 -0.104 0.000 2.878 217 V HA -0.066 4.054 4.120 0.000 0.000 0.250 217 V C 0.098 176.190 176.094 -0.004 0.000 1.075 217 V CA 0.961 63.196 62.300 -0.109 0.000 1.096 217 V CB -0.187 31.505 31.823 -0.219 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.478 118.538 119.070 -0.090 0.000 2.504 218 H HA 0.614 5.170 4.556 0.000 0.000 0.322 218 H C -0.992 174.206 175.328 -0.218 0.000 1.055 218 H CA -0.767 55.174 56.048 -0.178 0.000 1.231 218 H CB 1.672 31.390 29.762 -0.074 0.000 1.417 218 H HN 0.170 nan 8.280 nan 0.000 0.472 219 V N 4.963 124.705 119.914 -0.288 0.000 2.638 219 V HA 0.305 4.425 4.120 0.000 0.000 0.306 219 V C -0.818 174.985 176.094 -0.485 0.000 1.052 219 V CA -0.814 61.347 62.300 -0.231 0.000 0.885 219 V CB 1.398 33.155 31.823 -0.110 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.943 121.898 119.950 0.009 0.000 2.508 220 F HA 0.778 5.305 4.527 0.000 0.000 0.325 220 F C 1.190 176.989 175.800 -0.001 0.000 1.090 220 F CA 0.410 58.409 58.000 -0.003 0.000 0.945 220 F CB 1.813 40.809 39.000 -0.006 0.000 1.156 220 F HN 0.836 nan 8.300 nan 0.000 0.463 221 G N 2.343 111.244 108.800 0.169 0.000 2.684 221 G HA2 -0.398 3.562 3.960 0.000 0.000 0.332 221 G HA3 -0.398 3.562 3.960 0.000 0.000 0.332 221 G C 0.586 175.525 174.900 0.064 0.000 1.306 221 G CA 0.813 45.971 45.100 0.098 0.000 1.002 221 G HN 0.891 nan 8.290 nan 0.000 0.545 222 D N 1.649 122.084 120.400 0.057 0.000 2.352 222 D HA 0.159 4.799 4.640 0.000 0.000 0.236 222 D C 0.732 177.058 176.300 0.044 0.000 1.148 222 D CA 0.507 54.531 54.000 0.040 0.000 0.844 222 D CB -0.308 40.510 40.800 0.031 0.000 0.933 222 D HN 0.676 nan 8.370 nan 0.000 0.507 223 E N 0.161 120.400 120.200 0.064 0.000 2.418 223 E HA 0.179 4.529 4.350 0.000 0.000 0.261 223 E C -0.103 176.519 176.600 0.037 0.000 1.070 223 E CA -0.199 56.239 56.400 0.064 0.000 0.931 223 E CB 1.064 30.827 29.700 0.105 0.000 0.954 223 E HN 0.263 nan 8.360 nan 0.000 0.439 224 L N 1.933 123.173 121.223 0.029 0.000 2.289 224 L HA 0.071 4.411 4.340 0.000 0.000 0.285 224 L C 1.436 178.312 176.870 0.010 0.000 1.049 224 L CA -0.194 54.656 54.840 0.016 0.000 0.804 224 L CB 1.452 43.518 42.059 0.012 0.000 1.195 224 L HN 0.612 nan 8.230 nan 0.000 0.428 225 S N 2.700 118.400 115.700 0.000 0.000 2.453 225 S HA -0.014 4.456 4.470 0.000 0.000 0.231 225 S C 0.311 174.902 174.600 -0.014 0.000 1.005 225 S CA 0.160 58.355 58.200 -0.009 0.000 0.949 225 S CB -0.060 63.130 63.200 -0.017 0.000 0.774 225 S HN 0.393 nan 8.310 nan 0.000 0.510 226 L N 2.226 123.441 121.223 -0.013 0.000 2.298 226 L HA 0.630 4.970 4.340 0.000 0.000 0.284 226 L C -1.134 175.721 176.870 -0.025 0.000 1.013 226 L CA -0.553 54.273 54.840 -0.022 0.000 0.824 226 L CB 1.774 43.819 42.059 -0.023 0.000 1.221 226 L HN 0.017 nan 8.230 nan 0.000 0.418 227 V N 3.413 123.304 119.914 -0.038 0.000 2.555 227 V HA 0.487 4.607 4.120 0.000 0.000 0.302 227 V C -0.020 176.028 176.094 -0.077 0.000 1.038 227 V CA -0.605 61.664 62.300 -0.051 0.000 0.887 227 V CB 2.114 33.905 31.823 -0.055 0.000 0.991 227 V HN 0.761 nan 8.190 nan 0.000 0.434 228 T N 6.177 120.682 114.554 -0.083 0.000 2.727 228 T HA 0.392 4.742 4.350 0.000 0.000 0.298 228 T C 1.193 175.776 174.700 -0.195 0.000 0.942 228 T CA -0.195 61.842 62.100 -0.104 0.000 0.997 228 T CB 0.756 69.584 68.868 -0.067 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.334 123.373 121.223 -0.308 0.000 2.049 229 L HA 0.254 4.594 4.340 0.000 0.000 0.203 229 L C -0.128 176.127 176.870 -1.025 0.000 1.074 229 L CA 1.174 55.571 54.840 -0.740 0.000 0.749 229 L CB 0.020 41.529 42.059 -0.916 0.000 0.907 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.058 118.882 119.950 -0.016 0.000 2.619 230 F HA 0.501 5.028 4.527 0.000 0.000 0.308 230 F C -0.254 175.511 175.800 -0.058 0.000 1.097 230 F CA -1.031 56.951 58.000 -0.029 0.000 0.953 230 F CB 1.456 40.437 39.000 -0.031 0.000 1.287 230 F HN -0.144 nan 8.300 nan 0.000 0.446 231 R N 0.903 121.460 120.500 0.095 0.000 2.574 231 R HA 0.805 5.145 4.340 0.000 0.000 0.288 231 R C -1.982 174.251 176.300 -0.113 0.000 1.004 231 R CA -0.510 55.564 56.100 -0.044 0.000 0.895 231 R CB 1.415 31.683 30.300 -0.055 0.000 1.191 231 R HN 0.805 nan 8.270 nan 0.000 0.444 232 c N 4.739 123.155 118.600 -0.307 0.000 2.358 232 c HA 0.787 5.357 4.570 0.000 0.000 0.342 232 c C -0.092 173.821 174.090 -0.295 0.000 1.234 232 c CA -0.514 55.629 56.329 -0.310 0.000 1.969 232 c CB 0.344 42.544 42.510 -0.517 0.000 2.346 232 c HN 0.913 nan 8.230 nan 0.000 0.525 233 I N 5.056 125.510 120.570 -0.193 0.000 2.680 233 I HA 0.404 4.574 4.170 0.000 0.000 0.291 233 I C -1.724 174.288 176.117 -0.175 0.000 1.244 233 I CA -0.144 61.025 61.300 -0.219 0.000 1.042 233 I CB 1.743 39.627 38.000 -0.192 0.000 1.277 233 I HN 0.576 nan 8.210 nan 0.000 0.423 234 Q N 5.605 125.268 119.800 -0.227 0.000 2.347 234 Q HA 0.444 4.784 4.340 0.000 0.000 0.271 234 Q C -1.256 174.627 176.000 -0.196 0.000 1.064 234 Q CA -0.869 54.839 55.803 -0.160 0.000 0.800 234 Q CB 2.653 31.334 28.738 -0.093 0.000 1.304 234 Q HN 0.611 nan 8.270 nan 0.000 0.438 235 N N 2.216 120.835 118.700 -0.134 0.000 2.530 235 N HA 0.290 5.030 4.740 0.000 0.000 0.273 235 N C -0.310 175.150 175.510 -0.083 0.000 1.173 235 N CA 0.200 53.175 53.050 -0.126 0.000 0.967 235 N CB 0.717 39.169 38.487 -0.057 0.000 1.109 235 N HN 0.392 nan 8.380 nan 0.000 0.453 236 M N 2.263 121.817 119.600 -0.077 0.000 2.644 236 M HA 0.513 4.993 4.480 0.000 0.000 0.316 236 M C -1.979 174.325 176.300 0.006 0.000 1.200 236 M CA -1.964 53.318 55.300 -0.029 0.000 0.944 236 M CB 1.067 33.647 32.600 -0.034 0.000 1.691 236 M HN 0.307 nan 8.290 nan 0.000 0.471 237 P HA 0.383 nan 4.420 nan 0.000 0.297 237 P C -0.442 176.874 177.300 0.027 0.000 1.307 237 P CA -0.251 62.862 63.100 0.023 0.000 0.773 237 P CB 1.358 33.071 31.700 0.021 0.000 1.265 238 E N -1.217 118.998 120.200 0.026 0.000 2.472 238 E HA 0.079 4.429 4.350 0.000 0.000 0.196 238 E C -0.176 176.437 176.600 0.022 0.000 1.033 238 E CA 0.408 56.823 56.400 0.025 0.000 0.886 238 E CB 0.263 29.977 29.700 0.023 0.000 0.944 238 E HN 0.512 nan 8.360 nan 0.000 0.492 239 T N -1.133 113.433 114.554 0.021 0.000 2.881 239 T HA 0.458 4.808 4.350 0.000 0.000 0.291 239 T C 0.048 174.761 174.700 0.021 0.000 0.990 239 T CA -0.833 61.279 62.100 0.019 0.000 0.976 239 T CB 1.162 70.040 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.636 121.872 121.223 0.022 0.000 3.573 240 L HA -0.094 4.246 4.340 0.000 0.000 0.578 240 L C -2.446 174.441 176.870 0.029 0.000 1.299 240 L CA -0.594 54.260 54.840 0.023 0.000 0.914 240 L CB -1.490 40.582 42.059 0.021 0.000 1.563 240 L HN 0.520 nan 8.230 nan 0.000 0.860 241 P HA 0.232 nan 4.420 nan 0.000 0.271 241 P C -0.448 176.882 177.300 0.051 0.000 1.226 241 P CA 0.146 63.271 63.100 0.042 0.000 0.765 241 P CB 0.593 32.321 31.700 0.046 0.000 0.835 242 N N 2.261 120.994 118.700 0.055 0.000 2.751 242 N HA 0.212 4.952 4.740 0.000 0.000 0.234 242 N C -1.350 174.203 175.510 0.073 0.000 1.403 242 N CA -0.476 52.610 53.050 0.060 0.000 0.747 242 N CB 0.262 38.776 38.487 0.045 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.503 119.268 118.700 0.107 0.000 2.354 243 N HA 0.362 5.102 4.740 0.000 0.000 0.287 243 N C -0.644 174.974 175.510 0.179 0.000 1.016 243 N CA -0.369 52.754 53.050 0.121 0.000 0.871 243 N CB 1.723 40.272 38.487 0.102 0.000 1.299 243 N HN 0.422 nan 8.380 nan 0.000 0.482 244 S N 0.306 116.092 115.700 0.143 0.000 2.672 244 S HA 0.596 5.066 4.470 0.000 0.000 0.276 244 S C -0.188 174.537 174.600 0.208 0.000 1.207 244 S CA -0.556 57.734 58.200 0.150 0.000 1.002 244 S CB 1.445 64.714 63.200 0.114 0.000 0.998 244 S HN 0.555 nan 8.310 nan 0.000 0.542 245 c N 2.313 121.064 118.600 0.252 0.000 2.505 245 c HA 0.646 5.216 4.570 0.000 0.000 0.342 245 c C -1.467 172.813 174.090 0.317 0.000 1.121 245 c CA -0.580 55.918 56.329 0.282 0.000 1.306 245 c CB -0.101 42.628 42.510 0.364 0.000 1.897 245 c HN 0.910 nan 8.230 nan 0.000 0.446 246 Y N 3.701 124.078 120.300 0.128 0.000 2.429 246 Y HA 0.774 5.324 4.550 0.000 0.000 0.342 246 Y C -0.142 175.815 175.900 0.095 0.000 1.004 246 Y CA -0.049 58.125 58.100 0.122 0.000 1.075 246 Y CB 1.747 40.279 38.460 0.120 0.000 1.214 246 Y HN 0.626 nan 8.280 nan 0.000 0.455 247 S N 3.563 119.075 115.700 -0.313 0.000 2.543 247 S HA 0.902 5.372 4.470 0.000 0.000 0.273 247 S C -1.832 172.465 174.600 -0.504 0.000 1.152 247 S CA 0.032 58.113 58.200 -0.198 0.000 0.910 247 S CB 0.777 63.928 63.200 -0.083 0.000 1.105 247 S HN 1.286 nan 8.310 nan 0.000 0.465 248 A N 2.181 124.740 122.820 -0.436 0.000 2.604 248 A HA 0.987 5.307 4.320 0.000 0.000 0.295 248 A C -0.121 176.944 177.584 -0.866 0.000 1.067 248 A CA -0.125 51.490 52.037 -0.703 0.000 0.683 248 A CB 1.130 19.868 19.000 -0.438 0.000 1.281 248 A HN 1.631 nan 8.150 nan 0.000 0.407 249 G N -0.484 107.554 108.800 -1.270 0.000 2.606 249 G HA2 0.582 4.542 3.960 0.000 0.000 0.300 249 G HA3 0.582 4.542 3.960 0.000 0.000 0.300 249 G C -1.543 173.308 174.900 -0.080 0.000 1.360 249 G CA -0.583 44.121 45.100 -0.659 0.000 0.783 249 G HN 0.787 nan 8.290 nan 0.000 0.484 250 I N 0.653 121.430 120.570 0.344 0.000 2.460 250 I HA 0.675 4.845 4.170 0.000 0.000 0.298 250 I C 0.358 176.755 176.117 0.466 0.000 0.989 250 I CA -0.693 60.858 61.300 0.418 0.000 1.173 250 I CB 1.868 40.076 38.000 0.346 0.000 1.338 250 I HN 0.741 nan 8.210 nan 0.000 0.456 251 A N 4.727 127.804 122.820 0.429 0.000 2.572 251 A HA 0.673 4.993 4.320 0.000 0.000 0.295 251 A C -1.161 176.630 177.584 0.344 0.000 1.072 251 A CA -0.765 51.468 52.037 0.326 0.000 0.691 251 A CB 1.823 20.948 19.000 0.208 0.000 1.291 251 A HN 0.606 nan 8.150 nan 0.000 0.404 252 K N 1.512 122.049 120.400 0.229 0.000 2.248 252 K HA 0.676 4.996 4.320 0.000 0.000 0.281 252 K C -1.386 175.232 176.600 0.030 0.000 1.054 252 K CA 0.081 56.388 56.287 0.034 0.000 0.903 252 K CB 0.195 32.630 32.500 -0.107 0.000 1.077 252 K HN 0.558 nan 8.250 nan 0.000 0.474 253 L N 2.890 124.155 121.223 0.071 0.000 2.346 253 L HA 0.508 4.848 4.340 0.000 0.000 0.274 253 L C -0.289 176.573 176.870 -0.013 0.000 1.007 253 L CA -1.189 53.639 54.840 -0.020 0.000 0.818 253 L CB 1.994 43.927 42.059 -0.211 0.000 1.284 253 L HN 0.660 nan 8.230 nan 0.000 0.424 254 E N 1.214 121.372 120.200 -0.072 0.000 2.214 254 E HA 0.133 4.483 4.350 0.000 0.000 0.274 254 E C -0.638 175.893 176.600 -0.116 0.000 0.977 254 E CA -0.566 55.784 56.400 -0.084 0.000 0.827 254 E CB 1.389 31.013 29.700 -0.127 0.000 1.130 254 E HN 0.449 nan 8.360 nan 0.000 0.394 255 E N 2.183 122.331 120.200 -0.087 0.000 2.491 255 E HA 0.098 4.448 4.350 0.000 0.000 0.250 255 E C 0.213 176.728 176.600 -0.141 0.000 1.061 255 E CA 1.095 57.446 56.400 -0.081 0.000 0.942 255 E CB -0.325 29.351 29.700 -0.039 0.000 0.957 255 E HN 0.781 nan 8.360 nan 0.000 0.480 256 G N 4.294 113.016 108.800 -0.130 0.000 2.284 256 G HA2 -0.180 3.780 3.960 0.000 0.000 0.201 256 G HA3 -0.180 3.780 3.960 0.000 0.000 0.201 256 G C -0.117 174.699 174.900 -0.140 0.000 0.998 256 G CA -0.098 44.920 45.100 -0.135 0.000 0.651 256 G HN 0.604 nan 8.290 nan 0.000 0.489 257 D N 1.338 121.644 120.400 -0.157 0.000 2.360 257 D HA 0.524 5.164 4.640 0.000 0.000 0.242 257 D C 0.481 176.701 176.300 -0.133 0.000 1.184 257 D CA 0.453 54.368 54.000 -0.141 0.000 0.930 257 D CB 0.796 41.507 40.800 -0.148 0.000 1.161 257 D HN 0.534 nan 8.370 nan 0.000 0.447 258 E N 0.154 120.291 120.200 -0.104 0.000 2.266 258 E HA 0.469 4.819 4.350 0.000 0.000 0.268 258 E C -0.669 175.896 176.600 -0.058 0.000 0.879 258 E CA -0.680 55.668 56.400 -0.086 0.000 0.762 258 E CB 2.089 31.756 29.700 -0.054 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.733 123.930 121.223 -0.044 0.000 2.325 259 L HA 0.439 4.779 4.340 0.000 0.000 0.278 259 L C -0.310 176.678 176.870 0.198 0.000 1.023 259 L CA -0.633 54.239 54.840 0.053 0.000 0.811 259 L CB 1.394 43.459 42.059 0.009 0.000 1.249 259 L HN 0.555 nan 8.230 nan 0.000 0.431 260 Q N 3.142 123.064 119.800 0.204 0.000 2.379 260 Q HA 0.629 4.969 4.340 0.000 0.000 0.278 260 Q C -1.565 174.390 176.000 -0.076 0.000 1.068 260 Q CA -0.871 55.041 55.803 0.181 0.000 0.816 260 Q CB 2.994 31.849 28.738 0.194 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.921 122.977 121.223 -0.279 0.000 2.280 261 L HA 0.876 5.216 4.340 0.000 0.000 0.287 261 L C -1.359 175.354 176.870 -0.260 0.000 1.023 261 L CA -0.520 54.051 54.840 -0.447 0.000 0.819 261 L CB 1.234 42.779 42.059 -0.856 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.352 128.980 122.820 -0.320 0.000 2.355 262 A HA 0.694 5.014 4.320 0.000 0.000 0.317 262 A C -0.764 176.664 177.584 -0.260 0.000 1.094 262 A CA -0.573 51.102 52.037 -0.603 0.000 0.764 262 A CB 1.050 19.573 19.000 -0.796 0.000 1.230 262 A HN 0.716 nan 8.150 nan 0.000 0.448 263 I N 4.141 124.568 120.570 -0.238 0.000 2.307 263 I HA 0.268 4.438 4.170 0.000 0.000 0.287 263 I C -1.892 174.260 176.117 0.058 0.000 1.054 263 I CA -1.936 59.365 61.300 0.002 0.000 1.218 263 I CB 1.812 39.843 38.000 0.051 0.000 1.398 263 I HN 0.440 nan 8.210 nan 0.000 0.475 264 P HA 0.109 nan 4.420 nan 0.000 0.231 264 P C -0.594 176.625 177.300 -0.135 0.000 1.756 264 P CA 0.154 63.233 63.100 -0.036 0.000 0.990 264 P CB -0.105 31.599 31.700 0.007 0.000 1.973 265 R N 0.780 121.224 120.500 -0.093 0.000 2.561 265 R HA 0.281 4.621 4.340 0.000 0.000 0.266 265 R C -0.428 175.846 176.300 -0.042 0.000 1.091 265 R CA -0.756 55.302 56.100 -0.070 0.000 0.927 265 R CB 1.771 32.050 30.300 -0.035 0.000 1.240 265 R HN 0.238 nan 8.270 nan 0.000 0.449 266 E N 2.180 122.356 120.200 -0.040 0.000 2.344 266 E HA -0.001 4.349 4.350 0.000 0.000 0.270 266 E C -0.050 176.553 176.600 0.005 0.000 1.021 266 E CA -0.057 56.336 56.400 -0.013 0.000 0.887 266 E CB 0.428 30.117 29.700 -0.018 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.578 120.288 118.700 0.017 0.000 2.688 267 N HA -0.216 4.524 4.740 0.000 0.000 0.258 267 N C -1.134 174.385 175.510 0.016 0.000 1.016 267 N CA 0.552 53.611 53.050 0.016 0.000 0.747 267 N CB -0.583 37.910 38.487 0.011 0.000 0.895 267 N HN 0.562 nan 8.380 nan 0.000 0.543 268 A N 1.316 124.149 122.820 0.022 0.000 2.483 268 A HA 0.138 4.458 4.320 0.000 0.000 0.238 268 A C 0.663 178.265 177.584 0.031 0.000 1.070 268 A CA 0.251 52.313 52.037 0.042 0.000 0.770 268 A CB 0.392 19.433 19.000 0.069 0.000 1.008 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.614 121.446 119.800 0.053 0.000 2.465 269 Q HA 0.427 4.767 4.340 0.000 0.000 0.237 269 Q C -0.198 175.816 176.000 0.023 0.000 1.051 269 Q CA 0.151 55.972 55.803 0.030 0.000 0.874 269 Q CB 0.502 29.262 28.738 0.037 0.000 1.207 269 Q HN 0.725 nan 8.270 nan 0.000 0.508 270 I N -2.330 118.213 120.570 -0.045 0.000 3.170 270 I HA 0.694 4.864 4.170 0.000 0.000 0.312 270 I C -0.108 175.944 176.117 -0.108 0.000 1.085 270 I CA -1.134 60.087 61.300 -0.132 0.000 0.999 270 I CB 2.136 39.982 38.000 -0.257 0.000 1.233 270 I HN 0.134 nan 8.210 nan 0.000 0.467 271 S N 1.337 116.960 115.700 -0.128 0.000 2.525 271 S HA 0.576 5.046 4.470 0.000 0.000 0.290 271 S C 0.010 174.559 174.600 -0.086 0.000 1.152 271 S CA -0.791 57.363 58.200 -0.076 0.000 1.072 271 S CB 0.931 64.103 63.200 -0.047 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.187 124.377 121.223 -0.056 0.000 2.928 272 L HA 0.360 4.700 4.340 0.000 0.000 0.246 272 L C -0.361 176.513 176.870 0.006 0.000 1.239 272 L CA -0.265 54.544 54.840 -0.052 0.000 1.035 272 L CB 0.016 42.034 42.059 -0.069 0.000 1.360 272 L HN 0.523 nan 8.230 nan 0.000 0.529 273 D N 0.692 121.109 120.400 0.029 0.000 2.308 273 D HA 0.112 4.752 4.640 0.000 0.000 0.251 273 D C 1.239 177.614 176.300 0.124 0.000 1.127 273 D CA 0.109 54.148 54.000 0.066 0.000 0.876 273 D CB 2.278 43.114 40.800 0.061 0.000 1.176 273 D HN 0.168 nan 8.370 nan 0.000 0.446 274 G N 1.666 110.552 108.800 0.144 0.000 2.625 274 G HA2 -0.208 3.753 3.960 0.000 0.000 0.214 274 G HA3 -0.208 3.753 3.960 0.000 0.000 0.214 274 G C 0.821 175.877 174.900 0.260 0.000 1.132 274 G CA 0.275 45.504 45.100 0.214 0.000 0.782 274 G HN 0.497 nan 8.290 nan 0.000 0.538 275 D N -0.759 119.769 120.400 0.213 0.000 2.349 275 D HA 0.090 4.730 4.640 0.000 0.000 0.214 275 D C 1.434 177.939 176.300 0.341 0.000 1.063 275 D CA -0.083 54.046 54.000 0.215 0.000 0.847 275 D CB 0.409 41.283 40.800 0.122 0.000 0.933 275 D HN 0.166 nan 8.370 nan 0.000 0.513 276 V N -0.622 119.493 119.914 0.336 0.000 3.426 276 V HA 0.188 4.308 4.120 0.000 0.000 0.271 276 V C -0.263 175.903 176.094 0.121 0.000 1.530 276 V CA 0.734 63.185 62.300 0.253 0.000 1.021 276 V CB 0.969 32.867 31.823 0.125 0.000 0.824 276 V HN 0.126 nan 8.190 nan 0.000 0.432 277 T N 2.983 117.639 114.554 0.170 0.000 2.963 277 T HA 0.601 4.951 4.350 0.000 0.000 0.328 277 T C -0.970 173.917 174.700 0.311 0.000 1.048 277 T CA -0.184 61.935 62.100 0.032 0.000 1.033 277 T CB 0.456 69.313 68.868 -0.018 0.000 1.010 277 T HN 0.324 nan 8.240 nan 0.000 0.469 278 F N 1.082 121.196 119.950 0.275 0.000 2.664 278 F HA 0.937 5.464 4.527 0.000 0.000 0.317 278 F C -1.718 174.074 175.800 -0.013 0.000 1.108 278 F CA -2.047 56.076 58.000 0.205 0.000 0.957 278 F CB 1.401 40.514 39.000 0.189 0.000 1.365 278 F HN 0.321 nan 8.300 nan 0.000 0.475 279 F N 0.658 120.383 119.950 -0.375 0.000 2.605 279 F HA 0.812 5.339 4.527 0.000 0.000 0.320 279 F C -0.773 174.599 175.800 -0.713 0.000 1.159 279 F CA -1.077 56.501 58.000 -0.702 0.000 0.999 279 F CB 1.773 40.035 39.000 -1.231 0.000 1.258 279 F HN 1.002 nan 8.300 nan 0.000 0.464 280 G N 2.418 110.472 108.800 -1.242 0.000 2.660 280 G HA2 0.847 4.807 3.960 0.000 0.000 0.290 280 G HA3 0.847 4.807 3.960 0.000 0.000 0.290 280 G C -2.382 171.835 174.900 -1.139 0.000 1.432 280 G CA -0.369 43.985 45.100 -1.242 0.000 0.807 280 G HN 1.174 nan 8.290 nan 0.000 0.485 281 A N -0.586 121.923 122.820 -0.519 0.000 2.475 281 A HA 0.834 5.154 4.320 0.000 0.000 0.301 281 A C -1.726 175.966 177.584 0.180 0.000 1.059 281 A CA -0.618 51.336 52.037 -0.139 0.000 0.710 281 A CB 2.092 20.956 19.000 -0.226 0.000 1.288 281 A HN 1.774 nan 8.150 nan 0.000 0.408 282 L N 0.915 122.369 121.223 0.386 0.000 2.385 282 L HA 0.640 4.980 4.340 0.000 0.000 0.273 282 L C -0.301 176.752 176.870 0.305 0.000 0.990 282 L CA -0.364 54.691 54.840 0.359 0.000 0.821 282 L CB 1.754 44.057 42.059 0.405 0.000 1.279 282 L HN 0.701 nan 8.230 nan 0.000 0.412 283 K N 5.274 125.738 120.400 0.107 0.000 2.276 283 K HA 0.493 4.813 4.320 0.000 0.000 0.285 283 K C -0.995 175.504 176.600 -0.169 0.000 1.062 283 K CA -0.470 55.623 56.287 -0.324 0.000 0.918 283 K CB 0.541 32.759 32.500 -0.469 0.000 1.055 283 K HN 0.752 nan 8.250 nan 0.000 0.477 284 L N 5.214 126.344 121.223 -0.156 0.000 2.417 284 L HA 0.215 4.555 4.340 0.000 0.000 0.268 284 L C 0.636 177.466 176.870 -0.066 0.000 1.158 284 L CA -0.649 54.161 54.840 -0.049 0.000 0.819 284 L CB 0.445 42.516 42.059 0.020 0.000 1.112 284 L HN 0.594 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.201 121.223 -0.036 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 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502