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 1f9e_1_A DATA FIRST_RESID 149 DATA SEQUENCE LDKVYQMKSX XKPRGYCLII NNHNFASIRD RNGTHLDAGA LTTTFEELHF DATA SEQUENCE EIKPHHDCTV EQIYEILKIY QLMDXHSNMD CFICCILSHG DKGIIYGTDG DATA SEQUENCE XXXXXQEAPI YELTSQFTGL KCPSLAGKPK VFFIQACQGD NYQKGIPVET DATA SEQUENCE D 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 149 L HA 0.000 nan 4.340 nan 0.000 0.249 149 L C 0.000 176.863 176.870 -0.011 0.000 1.165 149 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 149 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 150 D N 1.950 122.341 120.400 -0.014 0.000 2.210 150 D HA 0.298 4.939 4.640 0.001 0.000 0.249 150 D C -0.032 176.245 176.300 -0.038 0.000 1.078 150 D CA -0.287 53.697 54.000 -0.025 0.000 0.875 150 D CB 1.333 42.118 40.800 -0.024 0.000 1.175 150 D HN 0.017 nan 8.370 nan 0.000 0.440 151 K N 0.776 121.142 120.400 -0.057 0.000 2.414 151 K HA 0.275 4.595 4.320 0.001 0.000 0.272 151 K C -0.147 176.382 176.600 -0.119 0.000 0.993 151 K CA -0.227 56.011 56.287 -0.080 0.000 0.964 151 K CB 0.872 33.311 32.500 -0.102 0.000 0.925 151 K HN 0.188 nan 8.250 nan 0.000 0.487 152 V N 2.593 122.443 119.914 -0.107 0.000 2.925 152 V HA 0.184 4.304 4.120 0.001 0.000 0.311 152 V C -1.020 175.037 176.094 -0.062 0.000 1.104 152 V CA -1.084 61.155 62.300 -0.102 0.000 0.954 152 V CB 1.526 33.343 31.823 -0.009 0.000 1.022 152 V HN 0.512 nan 8.190 nan 0.000 0.427 153 Y N 2.037 122.364 120.300 0.045 0.000 2.442 153 Y HA 0.219 4.769 4.550 0.001 0.000 0.330 153 Y C 0.812 176.743 175.900 0.051 0.000 1.129 153 Y CA 0.112 58.242 58.100 0.050 0.000 1.365 153 Y CB 0.403 38.900 38.460 0.061 0.000 1.233 153 Y HN 0.641 nan 8.280 nan 0.000 0.529 154 Q N 3.470 123.406 119.800 0.226 0.000 2.330 154 Q HA 0.148 4.489 4.340 0.001 0.000 0.279 154 Q C -0.783 175.291 176.000 0.122 0.000 1.024 154 Q CA 0.214 56.097 55.803 0.134 0.000 0.900 154 Q CB 0.357 29.155 28.738 0.099 0.000 1.221 154 Q HN 0.610 nan 8.270 nan 0.000 0.396 155 M N 4.979 124.636 119.600 0.095 0.000 3.600 155 M HA 0.117 4.597 4.480 0.001 0.000 0.397 155 M C -0.389 175.942 176.300 0.051 0.000 1.860 155 M CA -0.059 55.289 55.300 0.081 0.000 0.514 155 M CB 0.785 33.463 32.600 0.129 0.000 1.473 155 M HN 0.712 nan 8.290 nan 0.000 0.485 156 K N -1.003 119.409 120.400 0.020 0.000 2.344 156 K HA 0.211 4.532 4.320 0.001 0.000 0.200 156 K C 1.046 177.622 176.600 -0.040 0.000 1.132 156 K CA 0.303 56.590 56.287 -0.001 0.000 0.935 156 K CB 0.005 32.507 32.500 0.002 0.000 1.089 156 K HN 0.240 nan 8.250 nan 0.000 0.496 161 P HA 0.286 nan 4.420 nan 0.000 0.274 161 P C -0.059 177.045 177.300 -0.327 0.000 1.352 161 P CA -0.142 62.840 63.100 -0.197 0.000 0.947 161 P CB 1.023 32.598 31.700 -0.208 0.000 1.437 162 R N -1.543 118.755 120.500 -0.336 0.000 1.384 162 R HA -0.171 4.170 4.340 0.001 0.000 0.053 162 R C 0.898 176.892 176.300 -0.510 0.000 0.951 162 R CA 2.161 57.943 56.100 -0.531 0.000 1.970 162 R CB -2.325 27.317 30.300 -1.097 0.000 0.294 162 R HN 0.470 nan 8.270 nan 0.000 0.723 163 G N -2.205 106.260 108.800 -0.559 0.000 2.321 163 G HA2 0.387 4.347 3.960 0.001 0.000 0.298 163 G HA3 0.387 4.347 3.960 0.001 0.000 0.298 163 G C -1.379 173.425 174.900 -0.160 0.000 1.385 163 G CA -0.460 44.489 45.100 -0.251 0.000 0.856 163 G HN 0.056 nan 8.290 nan 0.000 0.584 164 Y N -1.145 119.329 120.300 0.289 0.000 2.300 164 Y HA 0.538 5.088 4.550 0.001 0.000 0.328 164 Y C 1.016 176.938 175.900 0.037 0.000 1.270 164 Y CA -0.148 58.087 58.100 0.224 0.000 1.352 164 Y CB 1.622 40.282 38.460 0.333 0.000 1.286 164 Y HN 0.619 nan 8.280 nan 0.000 0.536 165 C N 5.319 124.657 119.300 0.063 0.000 2.978 165 C HA 0.505 4.966 4.460 0.001 0.000 0.274 165 C C -0.440 174.378 174.990 -0.287 0.000 1.087 165 C CA -1.056 57.797 59.018 -0.276 0.000 1.453 165 C CB -1.803 25.774 27.740 -0.273 0.000 1.838 165 C HN 0.761 nan 8.230 nan 0.000 0.470 166 L N 4.130 125.088 121.223 -0.442 0.000 2.473 166 L HA 0.440 4.780 4.340 0.001 0.000 0.265 166 L C 0.174 176.900 176.870 -0.240 0.000 1.243 166 L CA 0.194 54.845 54.840 -0.315 0.000 0.822 166 L CB 0.393 42.221 42.059 -0.386 0.000 1.101 166 L HN 0.512 nan 8.230 nan 0.000 0.507 167 I N 2.525 123.024 120.570 -0.118 0.000 2.605 167 I HA 0.152 4.322 4.170 0.001 0.000 0.276 167 I C -0.862 175.209 176.117 -0.076 0.000 1.161 167 I CA -0.406 60.830 61.300 -0.107 0.000 1.064 167 I CB 1.677 39.620 38.000 -0.095 0.000 1.238 167 I HN 0.307 nan 8.210 nan 0.000 0.487 168 I N 4.609 125.140 120.570 -0.064 0.000 2.363 168 I HA 0.156 4.326 4.170 0.001 0.000 0.292 168 I C 0.429 176.518 176.117 -0.047 0.000 1.075 168 I CA 0.156 61.430 61.300 -0.044 0.000 1.333 168 I CB 0.230 38.208 38.000 -0.036 0.000 1.415 168 I HN 0.505 nan 8.210 nan 0.000 0.502 169 N N 6.801 125.452 118.700 -0.082 0.000 2.558 169 N HA 0.179 4.920 4.740 0.001 0.000 0.242 169 N C -0.924 174.607 175.510 0.036 0.000 0.979 169 N CA -0.341 52.690 53.050 -0.031 0.000 0.931 169 N CB 0.554 39.010 38.487 -0.052 0.000 1.122 169 N HN 0.353 nan 8.380 nan 0.000 0.508 170 N N 1.710 120.443 118.700 0.054 0.000 2.425 170 N HA 0.154 4.894 4.740 0.001 0.000 0.268 170 N C 0.333 175.928 175.510 0.141 0.000 0.991 170 N CA -0.249 52.815 53.050 0.024 0.000 0.931 170 N CB 1.474 39.977 38.487 0.028 0.000 1.130 170 N HN 0.700 nan 8.380 nan 0.000 0.493 171 H N 1.784 120.834 119.070 -0.033 0.000 2.143 171 H HA 0.245 4.802 4.556 0.000 0.000 0.238 171 H C -0.178 175.225 175.328 0.125 0.000 0.914 171 H CA 0.215 56.306 56.048 0.070 0.000 1.154 171 H CB 0.073 29.852 29.762 0.030 0.000 1.359 171 H HN 0.433 nan 8.280 nan 0.000 0.493 172 N N 1.020 119.607 118.700 -0.189 0.000 2.508 172 N HA 0.021 4.761 4.740 0.001 0.000 0.253 172 N C -1.248 174.119 175.510 -0.237 0.000 1.145 172 N CA -0.108 52.828 53.050 -0.190 0.000 0.973 172 N CB -0.625 37.877 38.487 0.026 0.000 1.305 172 N HN 0.261 nan 8.380 nan 0.000 0.506 173 F N 1.658 121.554 119.950 -0.090 0.000 2.757 173 F HA 0.301 4.828 4.527 0.000 0.000 0.292 173 F C 1.275 177.062 175.800 -0.023 0.000 1.204 173 F CA -0.526 57.459 58.000 -0.024 0.000 1.417 173 F CB -0.478 38.537 39.000 0.024 0.000 1.001 173 F HN 0.429 nan 8.300 nan 0.000 0.508 174 A N -0.124 122.726 122.820 0.050 0.000 2.541 174 A HA 0.148 4.468 4.320 0.001 0.000 0.293 174 A C 1.477 179.081 177.584 0.033 0.000 1.307 174 A CA 0.168 52.230 52.037 0.043 0.000 0.978 174 A CB -0.260 18.754 19.000 0.024 0.000 1.111 174 A HN 0.303 nan 8.150 nan 0.000 0.535 175 S N 2.054 117.706 115.700 -0.079 0.000 2.595 175 S HA -0.027 4.443 4.470 0.001 0.000 0.235 175 S C 0.837 175.367 174.600 -0.117 0.000 0.974 175 S CA 0.136 58.289 58.200 -0.077 0.000 0.942 175 S CB -0.941 62.221 63.200 -0.063 0.000 0.766 175 S HN 0.754 nan 8.310 nan 0.000 0.536 176 I N 2.216 122.672 120.570 -0.190 0.000 2.906 176 I HA -0.062 4.109 4.170 0.001 0.000 0.301 176 I C 0.725 176.771 176.117 -0.118 0.000 1.221 176 I CA 0.337 61.451 61.300 -0.310 0.000 1.435 176 I CB -0.022 37.721 38.000 -0.428 0.000 1.345 176 I HN 0.002 nan 8.210 nan 0.000 0.558 177 R N 4.160 124.623 120.500 -0.062 0.000 2.549 177 R HA 0.318 4.659 4.340 0.001 0.000 0.267 177 R C -0.447 175.918 176.300 0.109 0.000 1.045 177 R CA -0.962 55.157 56.100 0.032 0.000 1.115 177 R CB 0.721 31.037 30.300 0.027 0.000 1.121 177 R HN 0.559 nan 8.270 nan 0.000 0.543 178 D N 1.532 121.968 120.400 0.060 0.000 2.399 178 D HA 0.016 4.656 4.640 0.001 0.000 0.241 178 D C 0.128 176.417 176.300 -0.018 0.000 1.133 178 D CA 0.291 54.283 54.000 -0.013 0.000 0.890 178 D CB 0.718 41.380 40.800 -0.230 0.000 1.201 178 D HN 0.192 nan 8.370 nan 0.000 0.432 179 R N 1.959 122.432 120.500 -0.046 0.000 4.154 179 R HA 0.073 4.413 4.340 0.001 0.000 0.186 179 R C -0.117 176.304 176.300 0.202 0.000 1.750 179 R CA -0.151 55.947 56.100 -0.003 0.000 1.431 179 R CB -0.855 29.384 30.300 -0.102 0.000 1.383 179 R HN 0.265 nan 8.270 nan 0.000 0.788 180 N N 0.677 119.529 118.700 0.253 0.000 2.414 180 N HA -0.017 4.724 4.740 0.001 0.000 0.268 180 N C 0.977 176.643 175.510 0.260 0.000 1.286 180 N CA 0.542 53.820 53.050 0.379 0.000 0.896 180 N CB 0.639 39.281 38.487 0.257 0.000 1.093 180 N HN 0.662 nan 8.380 nan 0.000 0.480 181 G N 1.277 110.283 108.800 0.344 0.000 2.480 181 G HA2 -0.264 3.696 3.960 0.001 0.000 0.193 181 G HA3 -0.264 3.696 3.960 0.001 0.000 0.193 181 G C 1.108 176.057 174.900 0.082 0.000 1.004 181 G CA 0.167 45.407 45.100 0.233 0.000 0.696 181 G HN 0.515 nan 8.290 nan 0.000 0.478 182 T N 1.399 115.862 114.554 -0.152 0.000 2.649 182 T HA -0.242 4.108 4.350 0.001 0.000 0.268 182 T C 1.794 176.386 174.700 -0.180 0.000 1.036 182 T CA 2.444 64.419 62.100 -0.207 0.000 1.157 182 T CB -0.677 68.031 68.868 -0.266 0.000 0.861 182 T HN 0.738 nan 8.240 nan 0.000 0.445 183 H N 1.363 120.452 119.070 0.031 0.000 2.330 183 H HA -0.099 4.457 4.556 0.001 0.000 0.290 183 H C 2.106 177.441 175.328 0.011 0.000 1.111 183 H CA 1.329 57.382 56.048 0.008 0.000 1.226 183 H CB -0.838 28.893 29.762 -0.052 0.000 1.355 183 H HN 0.145 nan 8.280 nan 0.000 0.485 184 L N 0.847 122.153 121.223 0.137 0.000 2.083 184 L HA -0.158 4.183 4.340 0.001 0.000 0.209 184 L C 1.784 178.671 176.870 0.029 0.000 1.083 184 L CA 1.560 56.441 54.840 0.069 0.000 0.752 184 L CB -0.840 41.255 42.059 0.060 0.000 0.899 184 L HN 0.322 nan 8.230 nan 0.000 0.433 185 D N -0.421 119.987 120.400 0.013 0.000 2.077 185 D HA -0.123 4.517 4.640 0.001 0.000 0.196 185 D C 2.244 178.543 176.300 -0.001 0.000 0.986 185 D CA 1.543 55.538 54.000 -0.009 0.000 0.829 185 D CB -0.171 40.617 40.800 -0.020 0.000 0.983 185 D HN 0.245 nan 8.370 nan 0.000 0.453 186 A N 1.023 123.850 122.820 0.013 0.000 1.903 186 A HA -0.166 4.154 4.320 0.001 0.000 0.219 186 A C 2.371 179.979 177.584 0.040 0.000 1.191 186 A CA 2.704 54.759 52.037 0.032 0.000 0.638 186 A CB -1.327 17.717 19.000 0.074 0.000 0.823 186 A HN 0.328 nan 8.150 nan 0.000 0.451 187 G N -0.775 108.052 108.800 0.045 0.000 2.480 187 G HA2 -0.043 3.918 3.960 0.001 0.000 0.216 187 G HA3 -0.043 3.918 3.960 0.001 0.000 0.216 187 G C 1.838 176.743 174.900 0.010 0.000 1.200 187 G CA 1.895 47.015 45.100 0.034 0.000 0.782 187 G HN 0.956 nan 8.290 nan 0.000 0.554 188 A N 0.522 123.337 122.820 -0.008 0.000 1.892 188 A HA -0.028 4.292 4.320 0.001 0.000 0.218 188 A C 2.503 180.055 177.584 -0.054 0.000 1.188 188 A CA 1.638 53.651 52.037 -0.041 0.000 0.631 188 A CB -0.548 18.420 19.000 -0.053 0.000 0.822 188 A HN 0.375 nan 8.150 nan 0.000 0.447 189 L N -0.791 120.422 121.223 -0.017 0.000 1.989 189 L HA -0.216 4.125 4.340 0.001 0.000 0.211 189 L C 2.911 179.842 176.870 0.101 0.000 1.071 189 L CA 2.023 56.893 54.840 0.051 0.000 0.749 189 L CB -1.123 40.982 42.059 0.077 0.000 0.890 189 L HN 0.423 nan 8.230 nan 0.000 0.431 190 T N -1.197 113.399 114.554 0.070 0.000 2.624 190 T HA -0.245 4.106 4.350 0.001 0.000 0.268 190 T C 1.818 176.550 174.700 0.053 0.000 1.041 190 T CA 2.141 64.286 62.100 0.075 0.000 1.159 190 T CB -0.607 68.294 68.868 0.054 0.000 0.863 190 T HN 0.383 nan 8.240 nan 0.000 0.434 191 T N 2.032 116.591 114.554 0.008 0.000 2.652 191 T HA -0.143 4.208 4.350 0.001 0.000 0.267 191 T C 2.333 176.993 174.700 -0.067 0.000 1.039 191 T CA 1.851 63.938 62.100 -0.021 0.000 1.153 191 T CB -0.939 67.906 68.868 -0.038 0.000 0.863 191 T HN 0.458 nan 8.240 nan 0.000 0.428 192 T N 1.808 116.276 114.554 -0.143 0.000 2.622 192 T HA -0.072 4.279 4.350 0.001 0.000 0.266 192 T C 1.634 176.119 174.700 -0.358 0.000 1.047 192 T CA 1.322 63.237 62.100 -0.309 0.000 1.159 192 T CB -0.633 67.931 68.868 -0.507 0.000 0.863 192 T HN 0.276 nan 8.240 nan 0.000 0.422 193 F N 1.198 121.086 119.950 -0.104 0.000 2.407 193 F HA 0.115 4.642 4.527 0.000 0.000 0.299 193 F C 2.457 178.285 175.800 0.047 0.000 1.097 193 F CA 0.321 58.264 58.000 -0.096 0.000 1.422 193 F CB -0.397 38.477 39.000 -0.209 0.000 1.067 193 F HN 0.222 nan 8.300 nan 0.000 0.539 194 E N 0.504 120.800 120.200 0.161 0.000 2.047 194 E HA -0.206 4.145 4.350 0.001 0.000 0.191 194 E C 1.920 178.556 176.600 0.061 0.000 0.987 194 E CA 1.328 57.810 56.400 0.136 0.000 0.799 194 E CB -0.046 29.705 29.700 0.086 0.000 0.752 194 E HN 0.452 nan 8.360 nan 0.000 0.449 195 E N 0.104 120.286 120.200 -0.030 0.000 2.265 195 E HA -0.160 4.191 4.350 0.001 0.000 0.196 195 E C 1.680 178.104 176.600 -0.294 0.000 0.996 195 E CA 0.549 56.873 56.400 -0.127 0.000 0.832 195 E CB 0.026 29.650 29.700 -0.126 0.000 0.756 195 E HN 0.333 nan 8.360 nan 0.000 0.491 196 L N 0.422 121.559 121.223 -0.144 0.000 2.611 196 L HA 0.057 4.397 4.340 0.001 0.000 0.229 196 L C -0.294 176.611 176.870 0.058 0.000 1.137 196 L CA -0.087 54.706 54.840 -0.078 0.000 0.901 196 L CB -0.241 41.903 42.059 0.142 0.000 1.098 196 L HN 0.257 nan 8.230 nan 0.000 0.456 197 H N -2.396 116.801 119.070 0.212 0.000 2.933 197 H HA -0.131 4.426 4.556 0.000 0.000 0.301 197 H C -0.584 174.750 175.328 0.009 0.000 1.280 197 H CA 0.365 56.466 56.048 0.088 0.000 1.155 197 H CB -2.354 27.408 29.762 0.000 0.000 1.379 197 H HN 0.114 nan 8.280 nan 0.000 0.419 198 F N 0.529 120.555 119.950 0.127 0.000 2.492 198 F HA 0.303 4.831 4.527 0.000 0.000 0.327 198 F C 0.988 176.817 175.800 0.047 0.000 1.079 198 F CA -0.776 57.266 58.000 0.071 0.000 0.967 198 F CB 1.434 40.481 39.000 0.080 0.000 1.169 198 F HN 0.084 nan 8.300 nan 0.000 0.472 199 E N 3.840 124.114 120.200 0.124 0.000 2.001 199 E HA 0.254 4.604 4.350 0.001 0.000 0.279 199 E C -0.629 176.083 176.600 0.187 0.000 1.045 199 E CA -0.619 55.852 56.400 0.118 0.000 0.833 199 E CB 0.215 29.934 29.700 0.032 0.000 1.077 199 E HN 0.286 nan 8.360 nan 0.000 0.397 200 I N 3.970 124.634 120.570 0.157 0.000 2.813 200 I HA 0.048 4.218 4.170 0.001 0.000 0.287 200 I C 0.450 176.631 176.117 0.107 0.000 1.196 200 I CA 0.313 61.679 61.300 0.110 0.000 1.421 200 I CB 0.286 38.339 38.000 0.088 0.000 1.365 200 I HN 0.519 nan 8.210 nan 0.000 0.591 201 K N 6.016 126.450 120.400 0.056 0.000 2.895 201 K HA 0.329 4.650 4.320 0.001 0.000 0.191 201 K C -2.579 173.997 176.600 -0.040 0.000 1.117 201 K CA -1.352 54.964 56.287 0.049 0.000 0.988 201 K CB 1.792 34.375 32.500 0.138 0.000 1.181 201 K HN 0.347 nan 8.250 nan 0.000 0.598 202 P HA 0.151 nan 4.420 nan 0.000 0.272 202 P C -0.634 176.358 177.300 -0.514 0.000 1.230 202 P CA 0.145 63.106 63.100 -0.232 0.000 0.788 202 P CB 1.071 32.681 31.700 -0.150 0.000 0.949 203 H N 0.006 118.857 119.070 -0.365 0.000 3.087 203 H HA 0.301 4.857 4.556 0.000 0.000 0.348 203 H C -0.331 174.721 175.328 -0.459 0.000 1.092 203 H CA -0.326 55.571 56.048 -0.252 0.000 1.285 203 H CB 1.472 31.169 29.762 -0.110 0.000 1.875 203 H HN 0.599 nan 8.280 nan 0.000 0.512 204 H N 1.650 120.776 119.070 0.093 0.000 2.569 204 H HA 0.088 4.644 4.556 0.001 0.000 0.357 204 H C -0.126 175.218 175.328 0.026 0.000 1.153 204 H CA -0.444 55.633 56.048 0.048 0.000 1.193 204 H CB 1.735 31.517 29.762 0.032 0.000 1.602 204 H HN 0.697 nan 8.280 nan 0.000 0.523 205 D N 1.057 121.518 120.400 0.102 0.000 2.692 205 D HA -0.165 4.475 4.640 0.001 0.000 0.233 205 D C -0.166 176.108 176.300 -0.044 0.000 1.172 205 D CA 0.579 54.561 54.000 -0.030 0.000 0.636 205 D CB -1.365 39.429 40.800 -0.010 0.000 1.028 205 D HN 0.347 nan 8.370 nan 0.000 0.419 206 C N 0.579 119.861 119.300 -0.029 0.000 2.605 206 C HA 0.418 4.878 4.460 0.001 0.000 0.404 206 C C 1.652 176.613 174.990 -0.050 0.000 1.284 206 C CA -0.501 58.506 59.018 -0.019 0.000 2.199 206 C CB 0.874 28.606 27.740 -0.014 0.000 2.647 206 C HN 0.510 nan 8.230 nan 0.000 0.604 207 T N -0.489 114.048 114.554 -0.027 0.000 2.862 207 T HA 0.346 4.696 4.350 0.001 0.000 0.276 207 T C 1.117 175.805 174.700 -0.020 0.000 0.974 207 T CA -0.629 61.461 62.100 -0.017 0.000 0.966 207 T CB 0.661 69.533 68.868 0.007 0.000 1.072 207 T HN 0.334 nan 8.240 nan 0.000 0.538 208 V N 0.837 120.747 119.914 -0.007 0.000 2.282 208 V HA -0.152 3.969 4.120 0.001 0.000 0.249 208 V C 2.883 178.955 176.094 -0.036 0.000 1.057 208 V CA 2.551 64.803 62.300 -0.081 0.000 1.032 208 V CB -1.162 30.658 31.823 -0.006 0.000 0.645 208 V HN 1.042 nan 8.190 nan 0.000 0.447 209 E N 0.419 120.667 120.200 0.080 0.000 2.048 209 E HA -0.298 4.052 4.350 0.001 0.000 0.202 209 E C 2.236 178.899 176.600 0.105 0.000 1.021 209 E CA 2.203 58.685 56.400 0.136 0.000 0.825 209 E CB -0.393 29.361 29.700 0.091 0.000 0.756 209 E HN 0.702 nan 8.360 nan 0.000 0.454 210 Q N -0.383 119.445 119.800 0.047 0.000 2.124 210 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 210 Q C 2.463 178.465 176.000 0.004 0.000 0.977 210 Q CA 1.532 57.353 55.803 0.030 0.000 0.850 210 Q CB -0.207 28.543 28.738 0.020 0.000 0.901 210 Q HN 0.408 nan 8.270 nan 0.000 0.429 211 I N -0.341 120.203 120.570 -0.042 0.000 2.113 211 I HA -0.300 3.870 4.170 0.001 0.000 0.238 211 I C 1.935 178.054 176.117 0.002 0.000 1.070 211 I CA 1.238 62.487 61.300 -0.084 0.000 1.332 211 I CB -0.361 37.528 38.000 -0.184 0.000 1.044 211 I HN 0.158 nan 8.210 nan 0.000 0.402 212 Y N 1.332 121.652 120.300 0.033 0.000 2.114 212 Y HA -0.299 4.252 4.550 0.000 0.000 0.282 212 Y C 2.589 178.503 175.900 0.023 0.000 1.165 212 Y CA 1.439 59.559 58.100 0.032 0.000 1.148 212 Y CB -0.866 37.605 38.460 0.018 0.000 0.972 212 Y HN 0.232 nan 8.280 nan 0.000 0.504 213 E N -0.110 120.199 120.200 0.182 0.000 2.049 213 E HA -0.236 4.114 4.350 0.001 0.000 0.198 213 E C 2.211 178.856 176.600 0.075 0.000 1.007 213 E CA 1.798 58.255 56.400 0.094 0.000 0.809 213 E CB -0.417 29.321 29.700 0.065 0.000 0.749 213 E HN 0.443 nan 8.360 nan 0.000 0.450 214 I N 0.888 121.489 120.570 0.052 0.000 2.226 214 I HA -0.293 3.877 4.170 0.001 0.000 0.245 214 I C 2.361 178.615 176.117 0.228 0.000 1.100 214 I CA 1.014 62.343 61.300 0.048 0.000 1.374 214 I CB -0.309 37.578 38.000 -0.189 0.000 1.057 214 I HN 0.135 nan 8.210 nan 0.000 0.413 215 L N 0.404 121.767 121.223 0.233 0.000 2.093 215 L HA -0.189 4.151 4.340 0.001 0.000 0.208 215 L C 2.605 179.601 176.870 0.211 0.000 1.085 215 L CA 0.990 56.055 54.840 0.376 0.000 0.755 215 L CB -0.558 41.743 42.059 0.403 0.000 0.904 215 L HN 0.150 nan 8.230 nan 0.000 0.435 216 K N 1.182 121.642 120.400 0.099 0.000 2.074 216 K HA -0.182 4.139 4.320 0.001 0.000 0.209 216 K C 1.837 178.417 176.600 -0.032 0.000 1.048 216 K CA 1.672 57.952 56.287 -0.010 0.000 0.926 216 K CB -0.403 32.092 32.500 -0.007 0.000 0.713 216 K HN 0.180 nan 8.250 nan 0.000 0.444 217 I N -0.568 119.995 120.570 -0.012 0.000 2.099 217 I HA -0.324 3.847 4.170 0.001 0.000 0.239 217 I C 1.825 177.818 176.117 -0.206 0.000 1.066 217 I CA 1.657 62.871 61.300 -0.144 0.000 1.324 217 I CB -0.377 37.487 38.000 -0.227 0.000 1.037 217 I HN 0.167 nan 8.210 nan 0.000 0.401 218 Y N 0.457 120.777 120.300 0.034 0.000 2.352 218 Y HA -0.227 4.323 4.550 0.000 0.000 0.292 218 Y C 2.690 178.670 175.900 0.132 0.000 1.136 218 Y CA 1.164 59.324 58.100 0.101 0.000 1.227 218 Y CB -0.442 38.165 38.460 0.245 0.000 0.991 218 Y HN 0.274 nan 8.280 nan 0.000 0.545 219 Q N 0.606 120.427 119.800 0.035 0.000 2.124 219 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 219 Q C 1.590 177.516 176.000 -0.123 0.000 0.977 219 Q CA 1.470 57.088 55.803 -0.308 0.000 0.850 219 Q CB -0.199 28.239 28.738 -0.499 0.000 0.901 219 Q HN 0.545 nan 8.270 nan 0.000 0.429 220 L N 0.235 121.402 121.223 -0.093 0.000 2.558 220 L HA 0.153 4.493 4.340 0.001 0.000 0.225 220 L C 1.289 178.112 176.870 -0.078 0.000 1.128 220 L CA -0.334 54.456 54.840 -0.084 0.000 0.868 220 L CB 0.032 42.032 42.059 -0.097 0.000 1.006 220 L HN 0.241 nan 8.230 nan 0.000 0.454 221 M N -0.176 119.367 119.600 -0.095 0.000 2.103 221 M HA 0.035 4.516 4.480 0.001 0.000 0.291 221 M C 0.160 176.392 176.300 -0.114 0.000 1.216 221 M CA 0.501 55.689 55.300 -0.187 0.000 1.132 221 M CB 0.502 32.868 32.600 -0.391 0.000 1.396 221 M HN -0.054 nan 8.290 nan 0.000 0.479 225 S N 0.892 116.666 115.700 0.124 0.000 2.407 225 S HA -0.169 4.301 4.470 0.001 0.000 0.235 225 S C 1.438 176.071 174.600 0.055 0.000 1.036 225 S CA 1.497 59.743 58.200 0.077 0.000 1.013 225 S CB -0.214 63.014 63.200 0.047 0.000 0.820 225 S HN 0.509 nan 8.310 nan 0.000 0.476 226 N N 0.092 118.817 118.700 0.042 0.000 2.279 226 N HA 0.184 4.924 4.740 0.001 0.000 0.226 226 N C -0.758 174.751 175.510 -0.003 0.000 1.126 226 N CA -0.094 52.963 53.050 0.012 0.000 0.846 226 N CB 0.249 38.733 38.487 -0.005 0.000 1.050 226 N HN 0.227 nan 8.380 nan 0.000 0.502 227 M N 0.068 119.689 119.600 0.035 0.000 2.456 227 M HA 0.252 4.732 4.480 0.001 0.000 0.324 227 M C 0.039 176.355 176.300 0.026 0.000 1.124 227 M CA -0.410 54.900 55.300 0.017 0.000 0.959 227 M CB 1.695 34.361 32.600 0.111 0.000 1.692 227 M HN -0.117 nan 8.290 nan 0.000 0.444 228 D N 0.371 120.759 120.400 -0.020 0.000 2.367 228 D HA 0.152 4.793 4.640 0.001 0.000 0.207 228 D C 0.048 176.353 176.300 0.008 0.000 1.034 228 D CA 0.556 54.556 54.000 -0.000 0.000 0.861 228 D CB 0.920 41.717 40.800 -0.006 0.000 0.943 228 D HN 0.576 nan 8.370 nan 0.000 0.515 229 C N -0.292 119.026 119.300 0.030 0.000 3.311 229 C HA 0.673 5.134 4.460 0.001 0.000 0.325 229 C C -2.063 173.058 174.990 0.218 0.000 1.352 229 C CA -0.971 58.107 59.018 0.099 0.000 1.308 229 C CB 0.918 28.784 27.740 0.209 0.000 1.619 229 C HN 0.062 nan 8.230 nan 0.000 0.469 230 F N 3.700 123.636 119.950 -0.022 0.000 2.569 230 F HA 0.871 5.398 4.527 0.000 0.000 0.312 230 F C -1.164 174.474 175.800 -0.269 0.000 1.109 230 F CA -0.949 56.993 58.000 -0.097 0.000 0.919 230 F CB 1.217 40.060 39.000 -0.262 0.000 1.211 230 F HN 0.569 nan 8.300 nan 0.000 0.446 231 I N 5.616 125.463 120.570 -1.204 0.000 2.582 231 I HA 0.413 4.583 4.170 0.001 0.000 0.292 231 I C -1.431 173.776 176.117 -1.517 0.000 1.066 231 I CA -0.899 59.663 61.300 -1.231 0.000 1.053 231 I CB 2.045 39.447 38.000 -0.996 0.000 1.241 231 I HN 0.755 nan 8.210 nan 0.000 0.421 232 C N 6.357 124.842 119.300 -1.358 0.000 2.432 232 C HA 0.697 5.158 4.460 0.001 0.000 0.334 232 C C -0.333 174.332 174.990 -0.542 0.000 1.155 232 C CA -0.372 58.033 59.018 -1.021 0.000 1.335 232 C CB -0.324 26.692 27.740 -1.206 0.000 1.964 232 C HN 0.909 nan 8.230 nan 0.000 0.444 233 C N 6.196 125.308 119.300 -0.313 0.000 2.355 233 C HA 0.699 5.160 4.460 0.001 0.000 0.332 233 C C -0.206 174.750 174.990 -0.057 0.000 1.255 233 C CA -0.531 58.430 59.018 -0.095 0.000 1.792 233 C CB 0.188 27.886 27.740 -0.070 0.000 2.300 233 C HN 0.811 nan 8.230 nan 0.000 0.515 234 I N 3.488 124.067 120.570 0.015 0.000 2.468 234 I HA 0.387 4.558 4.170 0.001 0.000 0.285 234 I C -0.867 175.272 176.117 0.037 0.000 1.039 234 I CA -0.244 61.070 61.300 0.023 0.000 1.074 234 I CB 1.154 39.184 38.000 0.049 0.000 1.228 234 I HN 0.446 nan 8.210 nan 0.000 0.436 235 L N 5.865 127.104 121.223 0.026 0.000 2.294 235 L HA 0.709 5.050 4.340 0.001 0.000 0.283 235 L C -0.057 176.849 176.870 0.059 0.000 1.015 235 L CA -0.164 54.692 54.840 0.026 0.000 0.831 235 L CB 1.472 43.533 42.059 0.003 0.000 1.217 235 L HN 0.651 nan 8.230 nan 0.000 0.420 236 S N 0.562 116.301 115.700 0.065 0.000 2.669 236 S HA 0.423 4.893 4.470 0.001 0.000 0.266 236 S C -1.295 173.314 174.600 0.015 0.000 1.149 236 S CA -0.717 57.569 58.200 0.144 0.000 0.842 236 S CB 1.137 64.493 63.200 0.260 0.000 1.160 236 S HN 0.609 nan 8.310 nan 0.000 0.487 237 H N -0.075 119.013 119.070 0.031 0.000 2.508 237 H HA 0.717 5.273 4.556 0.001 0.000 0.358 237 H C 0.644 176.071 175.328 0.165 0.000 1.212 237 H CA 0.795 56.798 56.048 -0.075 0.000 1.356 237 H CB 1.095 30.617 29.762 -0.399 0.000 1.525 237 H HN 0.959 nan 8.280 nan 0.000 0.578 238 G N 0.111 109.122 108.800 0.351 0.000 2.550 238 G HA2 0.331 4.291 3.960 0.001 0.000 0.293 238 G HA3 0.331 4.291 3.960 0.001 0.000 0.293 238 G C -1.423 173.524 174.900 0.078 0.000 1.402 238 G CA -0.368 44.815 45.100 0.138 0.000 0.784 238 G HN 0.537 nan 8.290 nan 0.000 0.482 239 D N -0.916 119.420 120.400 -0.108 0.000 2.812 239 D HA 0.333 4.973 4.640 0.001 0.000 0.318 239 D C -0.471 175.784 176.300 -0.076 0.000 1.234 239 D CA -0.657 53.308 54.000 -0.059 0.000 0.989 239 D CB 1.471 42.235 40.800 -0.061 0.000 1.442 239 D HN 0.325 nan 8.370 nan 0.000 0.537 240 K N 0.474 120.843 120.400 -0.052 0.000 2.405 240 K HA 0.284 4.605 4.320 0.001 0.000 0.273 240 K C 0.907 177.475 176.600 -0.054 0.000 1.116 240 K CA 1.156 57.417 56.287 -0.043 0.000 1.155 240 K CB -0.433 32.048 32.500 -0.032 0.000 0.858 240 K HN 0.634 nan 8.250 nan 0.000 0.477 241 G N 2.458 111.232 108.800 -0.043 0.000 2.196 241 G HA2 -0.312 3.649 3.960 0.001 0.000 0.268 241 G HA3 -0.312 3.649 3.960 0.001 0.000 0.268 241 G C 0.180 175.052 174.900 -0.046 0.000 0.975 241 G CA 0.998 46.077 45.100 -0.035 0.000 0.648 241 G HN 0.665 nan 8.290 nan 0.000 0.538 242 I N -2.697 117.817 120.570 -0.094 0.000 3.170 242 I HA 0.927 5.098 4.170 0.001 0.000 0.312 242 I C -0.361 175.660 176.117 -0.160 0.000 1.085 242 I CA -2.481 58.738 61.300 -0.136 0.000 0.999 242 I CB 1.481 39.352 38.000 -0.215 0.000 1.233 242 I HN -0.072 nan 8.210 nan 0.000 0.467 243 I N 2.127 122.603 120.570 -0.157 0.000 2.509 243 I HA 0.465 4.636 4.170 0.001 0.000 0.293 243 I C -1.300 174.760 176.117 -0.096 0.000 1.020 243 I CA -0.442 60.810 61.300 -0.079 0.000 1.088 243 I CB 1.721 39.711 38.000 -0.017 0.000 1.267 243 I HN 0.404 nan 8.210 nan 0.000 0.430 244 Y N 3.988 124.354 120.300 0.110 0.000 2.313 244 Y HA 0.603 5.153 4.550 0.001 0.000 0.332 244 Y C 0.940 176.976 175.900 0.227 0.000 1.071 244 Y CA -0.390 57.808 58.100 0.164 0.000 1.169 244 Y CB 1.426 40.005 38.460 0.198 0.000 1.192 244 Y HN 0.631 nan 8.280 nan 0.000 0.487 245 G N 0.868 109.882 108.800 0.357 0.000 2.476 245 G HA2 0.140 4.100 3.960 0.001 0.000 0.269 245 G HA3 0.140 4.100 3.960 0.001 0.000 0.269 245 G C 0.945 175.958 174.900 0.189 0.000 1.195 245 G CA -0.352 44.862 45.100 0.190 0.000 0.843 245 G HN 0.698 nan 8.290 nan 0.000 0.545 246 T N -0.185 114.318 114.554 -0.085 0.000 2.918 246 T HA -0.168 4.182 4.350 0.001 0.000 0.271 246 T C 1.630 176.238 174.700 -0.153 0.000 1.104 246 T CA 2.000 63.830 62.100 -0.450 0.000 1.114 246 T CB -0.262 68.328 68.868 -0.464 0.000 0.855 246 T HN 0.711 nan 8.240 nan 0.000 0.518 247 D N -0.823 119.577 120.400 0.001 0.000 2.363 247 D HA 0.316 4.956 4.640 0.001 0.000 0.214 247 D C 1.058 177.415 176.300 0.096 0.000 1.093 247 D CA 0.552 54.576 54.000 0.040 0.000 0.837 247 D CB -0.181 40.640 40.800 0.034 0.000 0.948 247 D HN 0.523 nan 8.370 nan 0.000 0.507 255 E N 0.610 120.884 120.200 0.124 0.000 2.216 255 E HA 0.739 5.089 4.350 0.001 0.000 0.279 255 E C -0.892 175.710 176.600 0.003 0.000 0.997 255 E CA -0.572 55.825 56.400 -0.006 0.000 0.817 255 E CB 1.609 31.271 29.700 -0.063 0.000 1.096 255 E HN 0.496 nan 8.360 nan 0.000 0.393 256 A N 4.658 127.441 122.820 -0.061 0.000 2.340 256 A HA 0.476 4.796 4.320 0.001 0.000 0.297 256 A C -2.581 174.993 177.584 -0.017 0.000 1.195 256 A CA -1.743 50.267 52.037 -0.045 0.000 0.769 256 A CB 0.835 19.700 19.000 -0.225 0.000 1.163 256 A HN 0.344 nan 8.150 nan 0.000 0.472 257 P HA 0.143 nan 4.420 nan 0.000 0.267 257 P C 0.927 178.268 177.300 0.068 0.000 1.209 257 P CA -0.053 63.083 63.100 0.061 0.000 0.763 257 P CB 0.521 32.289 31.700 0.113 0.000 0.816 258 I N 2.057 122.649 120.570 0.038 0.000 2.423 258 I HA -0.286 3.885 4.170 0.001 0.000 0.254 258 I C 1.842 177.976 176.117 0.028 0.000 1.151 258 I CA 1.529 62.839 61.300 0.017 0.000 1.421 258 I CB -0.438 37.562 38.000 0.000 0.000 1.079 258 I HN 0.440 nan 8.210 nan 0.000 0.431 259 Y N 2.123 122.396 120.300 -0.045 0.000 2.200 259 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 259 Y C 2.525 178.416 175.900 -0.015 0.000 1.137 259 Y CA 1.476 59.546 58.100 -0.049 0.000 1.163 259 Y CB -0.148 38.292 38.460 -0.033 0.000 0.988 259 Y HN 0.126 nan 8.280 nan 0.000 0.518 260 E N 0.278 120.497 120.200 0.031 0.000 2.118 260 E HA -0.205 4.146 4.350 0.001 0.000 0.195 260 E C 2.294 178.923 176.600 0.049 0.000 0.992 260 E CA 1.492 57.907 56.400 0.024 0.000 0.804 260 E CB -0.427 29.405 29.700 0.220 0.000 0.741 260 E HN 0.530 nan 8.360 nan 0.000 0.458 261 L N 0.626 121.890 121.223 0.070 0.000 1.988 261 L HA -0.136 4.204 4.340 0.001 0.000 0.207 261 L C 2.896 179.802 176.870 0.060 0.000 1.071 261 L CA 1.889 56.806 54.840 0.128 0.000 0.744 261 L CB -1.340 40.781 42.059 0.103 0.000 0.893 261 L HN 0.207 nan 8.230 nan 0.000 0.433 262 T N -2.877 111.494 114.554 -0.305 0.000 2.915 262 T HA -0.127 4.224 4.350 0.001 0.000 0.269 262 T C 1.914 176.497 174.700 -0.194 0.000 1.071 262 T CA 1.130 62.885 62.100 -0.574 0.000 1.132 262 T CB -0.483 67.900 68.868 -0.808 0.000 0.878 262 T HN 0.415 nan 8.240 nan 0.000 0.479 263 S N 0.709 116.222 115.700 -0.312 0.000 2.555 263 S HA -0.020 4.450 4.470 0.001 0.000 0.230 263 S C 1.955 176.449 174.600 -0.178 0.000 0.978 263 S CA 0.020 58.016 58.200 -0.339 0.000 0.934 263 S CB -0.460 62.334 63.200 -0.675 0.000 0.766 263 S HN 0.380 nan 8.310 nan 0.000 0.533 264 Q N 0.201 119.943 119.800 -0.096 0.000 2.291 264 Q HA 0.125 4.465 4.340 0.001 0.000 0.205 264 Q C 0.049 175.698 176.000 -0.585 0.000 0.970 264 Q CA 0.868 56.479 55.803 -0.320 0.000 0.876 264 Q CB -0.275 28.245 28.738 -0.362 0.000 0.935 264 Q HN 0.787 nan 8.270 nan 0.000 0.455 265 F N 0.276 120.219 119.950 -0.012 0.000 2.791 265 F HA 0.138 4.666 4.527 0.000 0.000 0.308 265 F C 1.168 176.946 175.800 -0.036 0.000 1.138 265 F CA -0.631 57.355 58.000 -0.025 0.000 1.294 265 F CB -0.214 38.811 39.000 0.043 0.000 0.975 265 F HN -0.191 nan 8.300 nan 0.000 0.512 266 T N -2.326 112.249 114.554 0.034 0.000 2.652 266 T HA 0.218 4.568 4.350 0.001 0.000 0.345 266 T C 1.787 176.494 174.700 0.013 0.000 1.051 266 T CA 0.177 62.288 62.100 0.018 0.000 1.021 266 T CB 0.516 69.372 68.868 -0.021 0.000 1.141 266 T HN 0.262 nan 8.240 nan 0.000 0.518 267 G N -0.349 108.458 108.800 0.012 0.000 2.402 267 G HA2 -0.007 3.954 3.960 0.001 0.000 0.216 267 G HA3 -0.007 3.954 3.960 0.001 0.000 0.216 267 G C 1.552 176.449 174.900 -0.005 0.000 1.162 267 G CA 0.700 45.806 45.100 0.011 0.000 0.777 267 G HN 0.661 nan 8.290 nan 0.000 0.539 268 L N 0.067 121.280 121.223 -0.015 0.000 1.973 268 L HA -0.037 4.303 4.340 0.001 0.000 0.208 268 L C 2.911 179.754 176.870 -0.045 0.000 1.073 268 L CA 1.146 55.971 54.840 -0.025 0.000 0.746 268 L CB -0.546 41.498 42.059 -0.027 0.000 0.891 268 L HN 0.037 nan 8.230 nan 0.000 0.433 269 K N -0.343 120.016 120.400 -0.069 0.000 2.189 269 K HA -0.217 4.104 4.320 0.001 0.000 0.207 269 K C 0.807 177.334 176.600 -0.122 0.000 1.046 269 K CA 1.197 57.415 56.287 -0.115 0.000 0.928 269 K CB -0.422 31.979 32.500 -0.165 0.000 0.720 269 K HN 0.426 nan 8.250 nan 0.000 0.458 270 C N 0.612 119.865 119.300 -0.079 0.000 3.319 270 C HA 0.319 4.779 4.460 0.001 0.000 0.258 270 C C -2.161 172.826 174.990 -0.006 0.000 1.068 270 C CA -1.495 57.492 59.018 -0.051 0.000 1.193 270 C CB 0.475 28.166 27.740 -0.083 0.000 1.770 270 C HN 0.096 nan 8.230 nan 0.000 0.604 271 P HA -0.134 nan 4.420 nan 0.000 0.218 271 P C 1.632 178.954 177.300 0.035 0.000 1.146 271 P CA 1.803 64.912 63.100 0.016 0.000 0.820 271 P CB 0.176 31.883 31.700 0.011 0.000 0.778 272 S N -1.076 114.661 115.700 0.061 0.000 2.442 272 S HA -0.071 4.400 4.470 0.001 0.000 0.236 272 S C 1.637 176.290 174.600 0.088 0.000 1.007 272 S CA 0.943 59.204 58.200 0.101 0.000 0.965 272 S CB -0.851 62.460 63.200 0.185 0.000 0.773 272 S HN 0.199 nan 8.310 nan 0.000 0.504 273 L N 0.769 122.008 121.223 0.027 0.000 2.616 273 L HA 0.344 4.684 4.340 0.001 0.000 0.229 273 L C 1.069 177.941 176.870 0.005 0.000 1.110 273 L CA -0.310 54.517 54.840 -0.021 0.000 0.884 273 L CB -0.339 41.644 42.059 -0.127 0.000 1.115 273 L HN 0.207 nan 8.230 nan 0.000 0.481 274 A N 0.741 123.574 122.820 0.021 0.000 2.583 274 A HA 0.261 4.581 4.320 0.001 0.000 0.249 274 A C 1.474 179.083 177.584 0.041 0.000 1.035 274 A CA 0.971 53.026 52.037 0.031 0.000 0.777 274 A CB -0.679 18.340 19.000 0.031 0.000 0.942 274 A HN 0.663 nan 8.150 nan 0.000 0.516 275 G N 2.017 110.848 108.800 0.052 0.000 2.136 275 G HA2 -0.226 3.734 3.960 0.001 0.000 0.242 275 G HA3 -0.226 3.734 3.960 0.001 0.000 0.242 275 G C 0.040 174.978 174.900 0.064 0.000 0.989 275 G CA 0.785 45.938 45.100 0.089 0.000 0.682 275 G HN 0.917 nan 8.290 nan 0.000 0.522 276 K N 0.972 121.353 120.400 -0.031 0.000 2.324 276 K HA 0.496 4.817 4.320 0.001 0.000 0.253 276 K C -2.528 173.904 176.600 -0.280 0.000 0.932 276 K CA -2.206 53.992 56.287 -0.149 0.000 0.799 276 K CB 2.766 35.234 32.500 -0.054 0.000 1.154 276 K HN -0.014 nan 8.250 nan 0.000 0.425 277 P HA -0.049 nan 4.420 nan 0.000 0.261 277 P C -1.247 175.953 177.300 -0.167 0.000 1.183 277 P CA 0.202 63.019 63.100 -0.472 0.000 0.761 277 P CB 0.380 31.740 31.700 -0.566 0.000 0.785 278 K N 2.715 123.069 120.400 -0.076 0.000 2.464 278 K HA 0.404 4.724 4.320 0.001 0.000 0.252 278 K C -0.606 175.985 176.600 -0.015 0.000 1.000 278 K CA -0.842 55.460 56.287 0.024 0.000 0.951 278 K CB 1.516 34.117 32.500 0.168 0.000 1.183 278 K HN 0.204 nan 8.250 nan 0.000 0.445 279 V N 4.082 123.844 119.914 -0.254 0.000 2.427 279 V HA 0.438 4.558 4.120 0.001 0.000 0.286 279 V C -0.658 175.077 176.094 -0.597 0.000 1.034 279 V CA -0.643 61.422 62.300 -0.390 0.000 0.893 279 V CB 0.381 31.883 31.823 -0.535 0.000 0.982 279 V HN 0.489 nan 8.190 nan 0.000 0.452 280 F N 4.396 124.000 119.950 -0.577 0.000 2.507 280 F HA 0.641 5.168 4.527 0.000 0.000 0.328 280 F C -0.483 175.017 175.800 -0.501 0.000 1.136 280 F CA -0.832 56.890 58.000 -0.463 0.000 0.930 280 F CB 1.588 40.438 39.000 -0.251 0.000 1.166 280 F HN 0.279 nan 8.300 nan 0.000 0.436 281 F N 4.503 124.443 119.950 -0.017 0.000 2.388 281 F HA 0.549 5.076 4.527 0.000 0.000 0.358 281 F C -0.017 175.789 175.800 0.010 0.000 1.122 281 F CA -0.882 57.113 58.000 -0.009 0.000 1.056 281 F CB 1.124 40.094 39.000 -0.050 0.000 1.155 281 F HN 0.198 nan 8.300 nan 0.000 0.461 282 I N 3.494 124.184 120.570 0.200 0.000 2.382 282 I HA 0.253 4.423 4.170 0.001 0.000 0.286 282 I C -0.749 175.429 176.117 0.100 0.000 1.002 282 I CA -0.905 60.471 61.300 0.125 0.000 1.135 282 I CB 1.779 39.833 38.000 0.090 0.000 1.288 282 I HN 0.422 nan 8.210 nan 0.000 0.448 283 Q N 6.888 126.733 119.800 0.075 0.000 2.394 283 Q HA 0.800 5.141 4.340 0.001 0.000 0.259 283 Q C -1.328 174.695 176.000 0.039 0.000 1.021 283 Q CA -0.342 55.490 55.803 0.048 0.000 0.805 283 Q CB 1.452 30.207 28.738 0.028 0.000 1.226 283 Q HN 0.781 nan 8.270 nan 0.000 0.476 284 A N 2.044 124.888 122.820 0.039 0.000 2.515 284 A HA 0.605 4.925 4.320 0.001 0.000 0.292 284 A C -1.031 176.578 177.584 0.042 0.000 1.065 284 A CA -0.696 51.370 52.037 0.047 0.000 0.641 284 A CB 0.425 19.463 19.000 0.064 0.000 1.306 284 A HN 0.686 nan 8.150 nan 0.000 0.441 285 C N 0.087 119.422 119.300 0.058 0.000 2.520 285 C HA 0.609 5.069 4.460 0.001 0.000 0.376 285 C C 0.805 175.804 174.990 0.014 0.000 1.268 285 C CA -0.073 58.960 59.018 0.024 0.000 2.414 285 C CB 0.903 28.653 27.740 0.016 0.000 2.521 285 C HN 0.738 nan 8.230 nan 0.000 0.618 286 Q N 0.624 120.418 119.800 -0.009 0.000 2.110 286 Q HA 0.349 4.690 4.340 0.001 0.000 0.232 286 Q C 0.246 176.231 176.000 -0.025 0.000 0.810 286 Q CA 0.195 55.988 55.803 -0.017 0.000 1.083 286 Q CB 1.056 29.786 28.738 -0.013 0.000 1.193 286 Q HN 1.114 nan 8.270 nan 0.000 0.471 287 G N 0.762 109.544 108.800 -0.030 0.000 2.337 287 G HA2 0.026 3.987 3.960 0.001 0.000 0.298 287 G HA3 0.026 3.987 3.960 0.001 0.000 0.298 287 G C -1.015 173.837 174.900 -0.079 0.000 1.335 287 G CA -0.303 44.773 45.100 -0.040 0.000 0.875 287 G HN 0.066 nan 8.290 nan 0.000 0.579 288 D N -0.557 119.791 120.400 -0.087 0.000 2.368 288 D HA 0.087 4.728 4.640 0.001 0.000 0.218 288 D C 0.035 176.215 176.300 -0.200 0.000 1.112 288 D CA -0.283 53.630 54.000 -0.146 0.000 0.834 288 D CB 0.119 40.867 40.800 -0.088 0.000 0.953 288 D HN 0.154 nan 8.370 nan 0.000 0.505 289 N N 0.510 119.123 118.700 -0.144 0.000 2.515 289 N HA 0.193 4.933 4.740 0.001 0.000 0.279 289 N C -0.983 174.432 175.510 -0.158 0.000 1.164 289 N CA -0.229 52.771 53.050 -0.083 0.000 0.982 289 N CB 0.466 38.948 38.487 -0.008 0.000 1.170 289 N HN 0.084 nan 8.380 nan 0.000 0.474 290 Y N 0.196 120.498 120.300 0.003 0.000 2.328 290 Y HA 0.177 4.728 4.550 0.000 0.000 0.337 290 Y C 0.602 176.504 175.900 0.005 0.000 1.008 290 Y CA -0.746 57.357 58.100 0.004 0.000 1.129 290 Y CB 1.124 39.585 38.460 0.003 0.000 1.185 290 Y HN 0.365 nan 8.280 nan 0.000 0.476 291 Q N 4.009 123.892 119.800 0.140 0.000 2.271 291 Q HA 0.135 4.475 4.340 0.001 0.000 0.273 291 Q C -0.910 175.146 176.000 0.094 0.000 1.051 291 Q CA 0.025 55.880 55.803 0.087 0.000 0.901 291 Q CB 0.392 29.165 28.738 0.057 0.000 1.174 291 Q HN 0.502 nan 8.270 nan 0.000 0.385 292 K N 2.210 122.651 120.400 0.069 0.000 2.154 292 K HA 0.539 4.859 4.320 0.001 0.000 0.264 292 K C 0.131 176.751 176.600 0.033 0.000 1.008 292 K CA -0.198 56.118 56.287 0.047 0.000 0.937 292 K CB 0.899 33.419 32.500 0.034 0.000 1.002 292 K HN 0.767 nan 8.250 nan 0.000 0.469 293 G N 1.357 110.171 108.800 0.023 0.000 2.410 293 G HA2 0.606 4.566 3.960 0.001 0.000 0.330 293 G HA3 0.606 4.566 3.960 0.001 0.000 0.330 293 G C -0.515 174.392 174.900 0.012 0.000 1.142 293 G CA -0.807 44.303 45.100 0.017 0.000 0.902 293 G HN 0.680 nan 8.290 nan 0.000 0.491 294 I N -0.249 120.328 120.570 0.011 0.000 2.647 294 I HA 0.647 4.818 4.170 0.001 0.000 0.295 294 I C -2.227 173.894 176.117 0.006 0.000 1.078 294 I CA -2.337 58.967 61.300 0.008 0.000 1.048 294 I CB 2.509 40.514 38.000 0.009 0.000 1.239 294 I HN 0.339 nan 8.210 nan 0.000 0.421 295 P HA 0.500 nan 4.420 nan 0.000 0.279 295 P C -0.605 176.697 177.300 0.004 0.000 1.239 295 P CA -0.136 62.966 63.100 0.003 0.000 0.789 295 P CB 1.990 33.691 31.700 0.002 0.000 0.933 296 V N -1.626 118.290 119.914 0.004 0.000 3.096 296 V HA 0.576 4.696 4.120 0.001 0.000 0.310 296 V C -0.712 175.384 176.094 0.003 0.000 1.438 296 V CA -1.082 61.220 62.300 0.004 0.000 1.042 296 V CB 1.384 33.210 31.823 0.005 0.000 1.069 296 V HN 0.509 nan 8.190 nan 0.000 0.470 297 E N 0.658 120.859 120.200 0.003 0.000 2.283 297 E HA 0.553 4.903 4.350 0.001 0.000 0.271 297 E C -0.111 176.491 176.600 0.003 0.000 1.031 297 E CA -0.054 56.347 56.400 0.002 0.000 0.868 297 E CB 1.404 31.105 29.700 0.002 0.000 1.094 297 E HN 0.893 nan 8.360 nan 0.000 0.401 298 T N 3.702 118.257 114.554 0.002 0.000 2.940 298 T HA 0.065 4.415 4.350 0.001 0.000 0.309 298 T C -0.261 174.440 174.700 0.002 0.000 1.056 298 T CA -0.013 62.088 62.100 0.002 0.000 1.137 298 T CB 0.194 69.063 68.868 0.001 0.000 0.976 298 T HN 0.360 nan 8.240 nan 0.000 0.547 299 D N 0.000 120.401 120.400 0.002 0.000 6.856 299 D HA 0.000 4.640 4.640 0.001 0.000 0.175 299 D CA 0.000 54.002 54.000 0.003 0.000 0.868 299 D CB 0.000 40.802 40.800 0.003 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683