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_K 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 -0.012 0.000 1.165 149 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 149 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 150 D N 1.984 122.375 120.400 -0.015 0.000 2.210 150 D HA 0.293 4.933 4.640 0.000 0.000 0.249 150 D C -0.030 176.247 176.300 -0.039 0.000 1.078 150 D CA -0.281 53.703 54.000 -0.026 0.000 0.875 150 D CB 1.327 42.111 40.800 -0.026 0.000 1.175 150 D HN 0.021 nan 8.370 nan 0.000 0.440 151 K N 0.804 121.170 120.400 -0.057 0.000 2.414 151 K HA 0.266 4.586 4.320 0.000 0.000 0.272 151 K C -0.127 176.401 176.600 -0.121 0.000 0.993 151 K CA -0.214 56.025 56.287 -0.080 0.000 0.964 151 K CB 0.865 33.305 32.500 -0.100 0.000 0.925 151 K HN 0.189 nan 8.250 nan 0.000 0.487 152 V N 2.525 122.374 119.914 -0.109 0.000 2.925 152 V HA 0.191 4.311 4.120 0.000 0.000 0.311 152 V C -1.032 175.020 176.094 -0.070 0.000 1.104 152 V CA -1.080 61.155 62.300 -0.109 0.000 0.954 152 V CB 1.553 33.367 31.823 -0.014 0.000 1.022 152 V HN 0.508 nan 8.190 nan 0.000 0.427 153 Y N 1.978 122.306 120.300 0.045 0.000 2.402 153 Y HA 0.235 4.785 4.550 0.000 0.000 0.333 153 Y C 0.795 176.726 175.900 0.051 0.000 1.076 153 Y CA 0.031 58.161 58.100 0.050 0.000 1.299 153 Y CB 0.425 38.922 38.460 0.061 0.000 1.197 153 Y HN 0.641 nan 8.280 nan 0.000 0.517 154 Q N 3.499 123.435 119.800 0.227 0.000 2.330 154 Q HA 0.129 4.469 4.340 0.000 0.000 0.279 154 Q C -0.745 175.329 176.000 0.123 0.000 1.024 154 Q CA 0.292 56.175 55.803 0.134 0.000 0.900 154 Q CB 0.351 29.148 28.738 0.100 0.000 1.221 154 Q HN 0.612 nan 8.270 nan 0.000 0.396 155 M N 4.928 124.585 119.600 0.095 0.000 3.600 155 M HA 0.112 4.592 4.480 0.000 0.000 0.397 155 M C -0.374 175.957 176.300 0.051 0.000 1.860 155 M CA -0.060 55.289 55.300 0.081 0.000 0.514 155 M CB 0.760 33.438 32.600 0.130 0.000 1.473 155 M HN 0.710 nan 8.290 nan 0.000 0.485 156 K N -0.959 119.453 120.400 0.021 0.000 2.344 156 K HA 0.212 4.532 4.320 0.000 0.000 0.200 156 K C 1.058 177.634 176.600 -0.040 0.000 1.132 156 K CA 0.336 56.623 56.287 -0.000 0.000 0.935 156 K CB -0.046 32.455 32.500 0.003 0.000 1.089 156 K HN 0.233 nan 8.250 nan 0.000 0.496 161 P HA 0.285 nan 4.420 nan 0.000 0.274 161 P C -0.034 177.068 177.300 -0.330 0.000 1.352 161 P CA -0.130 62.851 63.100 -0.199 0.000 0.947 161 P CB 1.024 32.598 31.700 -0.209 0.000 1.437 162 R N -1.581 118.715 120.500 -0.340 0.000 1.247 162 R HA -0.163 4.177 4.340 0.000 0.000 0.031 162 R C 0.890 176.888 176.300 -0.503 0.000 0.958 162 R CA 2.144 57.923 56.100 -0.534 0.000 1.979 162 R CB -2.316 27.311 30.300 -1.121 0.000 0.185 162 R HN 0.467 nan 8.270 nan 0.000 0.728 163 G N -2.171 106.296 108.800 -0.555 0.000 2.320 163 G HA2 0.397 4.358 3.960 0.000 0.000 0.297 163 G HA3 0.397 4.358 3.960 0.000 0.000 0.297 163 G C -1.408 173.397 174.900 -0.158 0.000 1.344 163 G CA -0.458 44.494 45.100 -0.247 0.000 0.851 163 G HN 0.055 nan 8.290 nan 0.000 0.567 164 Y N -1.154 119.319 120.300 0.289 0.000 2.300 164 Y HA 0.546 5.096 4.550 0.000 0.000 0.328 164 Y C 0.989 176.919 175.900 0.049 0.000 1.270 164 Y CA -0.185 58.051 58.100 0.227 0.000 1.352 164 Y CB 1.665 40.323 38.460 0.329 0.000 1.286 164 Y HN 0.620 nan 8.280 nan 0.000 0.536 165 C N 5.266 124.610 119.300 0.073 0.000 2.978 165 C HA 0.506 4.966 4.460 0.000 0.000 0.274 165 C C -0.433 174.392 174.990 -0.274 0.000 1.087 165 C CA -1.054 57.804 59.018 -0.267 0.000 1.453 165 C CB -1.788 25.791 27.740 -0.269 0.000 1.838 165 C HN 0.766 nan 8.230 nan 0.000 0.470 166 L N 4.075 125.043 121.223 -0.425 0.000 2.473 166 L HA 0.427 4.767 4.340 0.000 0.000 0.265 166 L C 0.197 176.931 176.870 -0.227 0.000 1.243 166 L CA 0.218 54.878 54.840 -0.301 0.000 0.822 166 L CB 0.369 42.206 42.059 -0.370 0.000 1.101 166 L HN 0.518 nan 8.230 nan 0.000 0.507 167 I N 2.444 122.950 120.570 -0.108 0.000 2.602 167 I HA 0.141 4.311 4.170 0.000 0.000 0.274 167 I C -0.852 175.222 176.117 -0.070 0.000 1.191 167 I CA -0.412 60.828 61.300 -0.099 0.000 1.068 167 I CB 1.624 39.570 38.000 -0.089 0.000 1.274 167 I HN 0.308 nan 8.210 nan 0.000 0.485 168 I N 4.492 125.026 120.570 -0.060 0.000 2.363 168 I HA 0.135 4.305 4.170 0.000 0.000 0.292 168 I C 0.484 176.573 176.117 -0.045 0.000 1.075 168 I CA 0.215 61.490 61.300 -0.041 0.000 1.333 168 I CB 0.093 38.073 38.000 -0.034 0.000 1.415 168 I HN 0.501 nan 8.210 nan 0.000 0.502 169 N N 6.814 125.464 118.700 -0.083 0.000 2.558 169 N HA 0.167 4.907 4.740 0.000 0.000 0.242 169 N C -0.878 174.652 175.510 0.034 0.000 0.979 169 N CA -0.345 52.685 53.050 -0.034 0.000 0.931 169 N CB 0.502 38.954 38.487 -0.059 0.000 1.122 169 N HN 0.349 nan 8.380 nan 0.000 0.508 170 N N 1.713 120.444 118.700 0.052 0.000 2.422 170 N HA 0.144 4.884 4.740 0.000 0.000 0.266 170 N C 0.358 175.953 175.510 0.143 0.000 1.007 170 N CA -0.222 52.840 53.050 0.021 0.000 0.941 170 N CB 1.433 39.935 38.487 0.024 0.000 1.115 170 N HN 0.697 nan 8.380 nan 0.000 0.492 171 H N 1.806 120.857 119.070 -0.032 0.000 2.143 171 H HA 0.242 4.798 4.556 0.000 0.000 0.238 171 H C -0.166 175.241 175.328 0.131 0.000 0.914 171 H CA 0.191 56.284 56.048 0.075 0.000 1.154 171 H CB 0.032 29.812 29.762 0.030 0.000 1.359 171 H HN 0.430 nan 8.280 nan 0.000 0.493 172 N N 1.085 119.669 118.700 -0.193 0.000 2.466 172 N HA 0.013 4.753 4.740 0.000 0.000 0.263 172 N C -1.281 174.086 175.510 -0.238 0.000 1.178 172 N CA -0.114 52.822 53.050 -0.191 0.000 0.983 172 N CB -0.689 37.814 38.487 0.026 0.000 1.331 172 N HN 0.261 nan 8.380 nan 0.000 0.500 173 F N 1.870 121.766 119.950 -0.090 0.000 2.913 173 F HA 0.281 4.808 4.527 0.000 0.000 0.293 173 F C 1.313 177.101 175.800 -0.021 0.000 1.223 173 F CA -0.571 57.416 58.000 -0.022 0.000 1.393 173 F CB -0.640 38.376 39.000 0.026 0.000 1.102 173 F HN 0.437 nan 8.300 nan 0.000 0.524 174 A N 0.243 123.086 122.820 0.039 0.000 2.569 174 A HA 0.001 4.321 4.320 0.000 0.000 0.288 174 A C 1.276 178.882 177.584 0.036 0.000 1.326 174 A CA 0.367 52.426 52.037 0.036 0.000 0.978 174 A CB -0.452 18.557 19.000 0.015 0.000 1.054 174 A HN 0.237 nan 8.150 nan 0.000 0.558 175 S N 2.943 118.617 115.700 -0.043 0.000 3.811 175 S HA 0.217 4.687 4.470 0.000 0.000 0.205 175 S C 0.460 175.021 174.600 -0.066 0.000 1.445 175 S CA -0.444 57.733 58.200 -0.038 0.000 1.097 175 S CB -1.053 62.131 63.200 -0.028 0.000 1.350 175 S HN 0.514 nan 8.310 nan 0.000 0.471 176 I N 3.361 123.879 120.570 -0.087 0.000 2.471 176 I HA 0.227 4.397 4.170 0.000 0.000 0.286 176 I C 0.893 176.968 176.117 -0.071 0.000 1.079 176 I CA -0.421 60.782 61.300 -0.161 0.000 1.398 176 I CB -0.016 37.845 38.000 -0.232 0.000 1.403 176 I HN 0.144 nan 8.210 nan 0.000 0.530 177 R N 4.251 124.705 120.500 -0.076 0.000 2.585 177 R HA 0.049 4.389 4.340 0.000 0.000 0.275 177 R C -0.371 176.003 176.300 0.123 0.000 1.018 177 R CA -0.304 55.818 56.100 0.037 0.000 1.072 177 R CB 0.123 30.452 30.300 0.048 0.000 0.953 177 R HN 0.470 nan 8.270 nan 0.000 0.419 178 D N 2.376 122.815 120.400 0.065 0.000 2.345 178 D HA 0.044 4.684 4.640 0.000 0.000 0.247 178 D C 0.463 176.756 176.300 -0.011 0.000 1.108 178 D CA 0.000 53.997 54.000 -0.005 0.000 0.894 178 D CB 0.804 41.473 40.800 -0.217 0.000 1.203 178 D HN 0.125 nan 8.370 nan 0.000 0.430 179 R N 2.083 122.562 120.500 -0.035 0.000 4.154 179 R HA 0.072 4.413 4.340 0.000 0.000 0.186 179 R C -0.109 176.316 176.300 0.210 0.000 1.750 179 R CA -0.139 55.964 56.100 0.004 0.000 1.431 179 R CB -0.857 29.385 30.300 -0.097 0.000 1.383 179 R HN 0.262 nan 8.270 nan 0.000 0.788 180 N N 0.686 119.542 118.700 0.260 0.000 2.414 180 N HA -0.020 4.720 4.740 0.000 0.000 0.268 180 N C 0.993 176.661 175.510 0.264 0.000 1.286 180 N CA 0.562 53.841 53.050 0.382 0.000 0.896 180 N CB 0.639 39.282 38.487 0.259 0.000 1.093 180 N HN 0.662 nan 8.380 nan 0.000 0.480 181 G N 1.292 110.305 108.800 0.354 0.000 2.380 181 G HA2 -0.274 3.686 3.960 0.000 0.000 0.197 181 G HA3 -0.274 3.686 3.960 0.000 0.000 0.197 181 G C 1.120 176.073 174.900 0.088 0.000 1.001 181 G CA 0.180 45.424 45.100 0.241 0.000 0.668 181 G HN 0.516 nan 8.290 nan 0.000 0.483 182 T N 1.416 115.887 114.554 -0.139 0.000 2.649 182 T HA -0.264 4.086 4.350 0.000 0.000 0.268 182 T C 1.781 176.375 174.700 -0.175 0.000 1.036 182 T CA 2.495 64.476 62.100 -0.199 0.000 1.157 182 T CB -0.701 68.012 68.868 -0.258 0.000 0.861 182 T HN 0.751 nan 8.240 nan 0.000 0.445 183 H N 1.320 120.410 119.070 0.034 0.000 2.325 183 H HA -0.097 4.459 4.556 0.000 0.000 0.293 183 H C 2.114 177.449 175.328 0.013 0.000 1.106 183 H CA 1.334 57.389 56.048 0.011 0.000 1.247 183 H CB -0.816 28.917 29.762 -0.049 0.000 1.359 183 H HN 0.151 nan 8.280 nan 0.000 0.488 184 L N 0.851 122.157 121.223 0.138 0.000 2.083 184 L HA -0.157 4.183 4.340 0.000 0.000 0.209 184 L C 1.817 178.706 176.870 0.031 0.000 1.083 184 L CA 1.562 56.444 54.840 0.070 0.000 0.752 184 L CB -0.872 41.223 42.059 0.060 0.000 0.899 184 L HN 0.316 nan 8.230 nan 0.000 0.433 185 D N -0.345 120.064 120.400 0.016 0.000 2.078 185 D HA -0.142 4.498 4.640 0.000 0.000 0.193 185 D C 2.240 178.541 176.300 0.003 0.000 0.990 185 D CA 1.587 55.584 54.000 -0.006 0.000 0.827 185 D CB -0.174 40.617 40.800 -0.016 0.000 0.975 185 D HN 0.253 nan 8.370 nan 0.000 0.451 186 A N 1.011 123.841 122.820 0.016 0.000 1.903 186 A HA -0.161 4.159 4.320 0.000 0.000 0.219 186 A C 2.375 179.985 177.584 0.043 0.000 1.191 186 A CA 2.709 54.766 52.037 0.034 0.000 0.638 186 A CB -1.330 17.715 19.000 0.075 0.000 0.823 186 A HN 0.327 nan 8.150 nan 0.000 0.451 187 G N -0.730 108.099 108.800 0.048 0.000 2.480 187 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 187 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 187 G C 1.844 176.752 174.900 0.013 0.000 1.200 187 G CA 1.975 47.097 45.100 0.037 0.000 0.782 187 G HN 0.966 nan 8.290 nan 0.000 0.554 188 A N 0.540 123.357 122.820 -0.004 0.000 1.892 188 A HA -0.049 4.271 4.320 0.000 0.000 0.218 188 A C 2.511 180.065 177.584 -0.050 0.000 1.188 188 A CA 1.699 53.714 52.037 -0.038 0.000 0.631 188 A CB -0.585 18.385 19.000 -0.050 0.000 0.822 188 A HN 0.378 nan 8.150 nan 0.000 0.447 189 L N -0.813 120.402 121.223 -0.014 0.000 1.989 189 L HA -0.222 4.118 4.340 0.000 0.000 0.211 189 L C 2.914 179.848 176.870 0.108 0.000 1.071 189 L CA 2.044 56.917 54.840 0.056 0.000 0.749 189 L CB -1.130 40.980 42.059 0.085 0.000 0.890 189 L HN 0.430 nan 8.230 nan 0.000 0.431 190 T N -1.197 113.402 114.554 0.076 0.000 2.624 190 T HA -0.243 4.107 4.350 0.000 0.000 0.268 190 T C 1.819 176.554 174.700 0.059 0.000 1.041 190 T CA 2.131 64.279 62.100 0.081 0.000 1.159 190 T CB -0.600 68.303 68.868 0.059 0.000 0.863 190 T HN 0.385 nan 8.240 nan 0.000 0.434 191 T N 2.068 116.629 114.554 0.013 0.000 2.652 191 T HA -0.148 4.202 4.350 0.000 0.000 0.267 191 T C 2.335 176.999 174.700 -0.061 0.000 1.039 191 T CA 1.885 63.975 62.100 -0.016 0.000 1.153 191 T CB -0.970 67.877 68.868 -0.035 0.000 0.863 191 T HN 0.458 nan 8.240 nan 0.000 0.428 192 T N 1.777 116.249 114.554 -0.137 0.000 2.652 192 T HA -0.076 4.274 4.350 0.000 0.000 0.267 192 T C 1.635 176.127 174.700 -0.347 0.000 1.039 192 T CA 1.335 63.255 62.100 -0.300 0.000 1.153 192 T CB -0.625 67.947 68.868 -0.494 0.000 0.863 192 T HN 0.277 nan 8.240 nan 0.000 0.428 193 F N 1.148 121.041 119.950 -0.095 0.000 2.407 193 F HA 0.135 4.662 4.527 0.000 0.000 0.299 193 F C 2.442 178.278 175.800 0.060 0.000 1.097 193 F CA 0.256 58.206 58.000 -0.084 0.000 1.422 193 F CB -0.377 38.504 39.000 -0.198 0.000 1.067 193 F HN 0.216 nan 8.300 nan 0.000 0.539 194 E N 0.546 120.848 120.200 0.171 0.000 2.047 194 E HA -0.207 4.143 4.350 0.000 0.000 0.191 194 E C 1.924 178.566 176.600 0.071 0.000 0.987 194 E CA 1.358 57.844 56.400 0.144 0.000 0.799 194 E CB -0.047 29.707 29.700 0.091 0.000 0.752 194 E HN 0.445 nan 8.360 nan 0.000 0.449 195 E N 0.114 120.302 120.200 -0.021 0.000 2.267 195 E HA -0.168 4.182 4.350 0.000 0.000 0.197 195 E C 1.697 178.126 176.600 -0.285 0.000 0.998 195 E CA 0.582 56.911 56.400 -0.118 0.000 0.830 195 E CB 0.008 29.636 29.700 -0.119 0.000 0.751 195 E HN 0.336 nan 8.360 nan 0.000 0.491 196 L N 0.381 121.524 121.223 -0.133 0.000 2.611 196 L HA 0.058 4.398 4.340 0.000 0.000 0.229 196 L C -0.286 176.614 176.870 0.050 0.000 1.137 196 L CA -0.089 54.707 54.840 -0.075 0.000 0.901 196 L CB -0.233 41.920 42.059 0.158 0.000 1.098 196 L HN 0.255 nan 8.230 nan 0.000 0.456 197 H N -2.438 116.758 119.070 0.210 0.000 2.933 197 H HA -0.128 4.428 4.556 0.000 0.000 0.301 197 H C -0.582 174.742 175.328 -0.006 0.000 1.280 197 H CA 0.350 56.447 56.048 0.082 0.000 1.155 197 H CB -2.367 27.391 29.762 -0.007 0.000 1.379 197 H HN 0.113 nan 8.280 nan 0.000 0.419 198 F N 0.575 120.602 119.950 0.128 0.000 2.458 198 F HA 0.304 4.832 4.527 0.000 0.000 0.330 198 F C 0.989 176.817 175.800 0.048 0.000 1.082 198 F CA -0.752 57.290 58.000 0.070 0.000 0.995 198 F CB 1.429 40.475 39.000 0.077 0.000 1.170 198 F HN 0.082 nan 8.300 nan 0.000 0.478 199 E N 3.958 124.234 120.200 0.126 0.000 2.001 199 E HA 0.255 4.605 4.350 0.000 0.000 0.279 199 E C -0.624 176.090 176.600 0.189 0.000 1.045 199 E CA -0.642 55.829 56.400 0.119 0.000 0.833 199 E CB 0.245 29.964 29.700 0.031 0.000 1.077 199 E HN 0.289 nan 8.360 nan 0.000 0.397 200 I N 4.032 124.698 120.570 0.160 0.000 2.752 200 I HA 0.044 4.214 4.170 0.000 0.000 0.287 200 I C 0.445 176.629 176.117 0.112 0.000 1.188 200 I CA 0.315 61.684 61.300 0.114 0.000 1.427 200 I CB 0.266 38.321 38.000 0.092 0.000 1.365 200 I HN 0.520 nan 8.210 nan 0.000 0.585 201 K N 6.077 126.515 120.400 0.063 0.000 2.895 201 K HA 0.329 4.649 4.320 0.000 0.000 0.191 201 K C -2.568 174.012 176.600 -0.033 0.000 1.117 201 K CA -1.372 54.949 56.287 0.057 0.000 0.988 201 K CB 1.731 34.321 32.500 0.149 0.000 1.181 201 K HN 0.348 nan 8.250 nan 0.000 0.598 202 P HA 0.127 nan 4.420 nan 0.000 0.272 202 P C -0.628 176.377 177.300 -0.492 0.000 1.230 202 P CA 0.189 63.157 63.100 -0.220 0.000 0.788 202 P CB 1.028 32.645 31.700 -0.137 0.000 0.949 203 H N 0.015 118.872 119.070 -0.354 0.000 3.087 203 H HA 0.298 4.854 4.556 0.000 0.000 0.348 203 H C -0.319 174.741 175.328 -0.447 0.000 1.092 203 H CA -0.335 55.568 56.048 -0.243 0.000 1.285 203 H CB 1.449 31.149 29.762 -0.103 0.000 1.875 203 H HN 0.599 nan 8.280 nan 0.000 0.512 204 H N 1.673 120.799 119.070 0.094 0.000 2.569 204 H HA 0.086 4.642 4.556 0.000 0.000 0.357 204 H C -0.108 175.235 175.328 0.026 0.000 1.153 204 H CA -0.436 55.642 56.048 0.049 0.000 1.193 204 H CB 1.723 31.505 29.762 0.033 0.000 1.602 204 H HN 0.699 nan 8.280 nan 0.000 0.523 205 D N 1.051 121.512 120.400 0.101 0.000 2.692 205 D HA -0.165 4.475 4.640 0.000 0.000 0.233 205 D C -0.169 176.104 176.300 -0.045 0.000 1.172 205 D CA 0.579 54.560 54.000 -0.031 0.000 0.636 205 D CB -1.373 39.421 40.800 -0.010 0.000 1.028 205 D HN 0.347 nan 8.370 nan 0.000 0.419 206 C N 0.569 119.851 119.300 -0.030 0.000 2.605 206 C HA 0.426 4.886 4.460 0.000 0.000 0.404 206 C C 1.651 176.610 174.990 -0.051 0.000 1.284 206 C CA -0.519 58.486 59.018 -0.020 0.000 2.199 206 C CB 0.891 28.622 27.740 -0.014 0.000 2.647 206 C HN 0.510 nan 8.230 nan 0.000 0.604 207 T N -0.507 114.029 114.554 -0.029 0.000 2.862 207 T HA 0.339 4.689 4.350 0.000 0.000 0.276 207 T C 1.122 175.808 174.700 -0.023 0.000 0.974 207 T CA -0.615 61.474 62.100 -0.018 0.000 0.966 207 T CB 0.653 69.525 68.868 0.006 0.000 1.072 207 T HN 0.338 nan 8.240 nan 0.000 0.538 208 V N 0.856 120.763 119.914 -0.011 0.000 2.282 208 V HA -0.153 3.967 4.120 0.000 0.000 0.249 208 V C 2.883 178.951 176.094 -0.043 0.000 1.057 208 V CA 2.559 64.807 62.300 -0.087 0.000 1.032 208 V CB -1.166 30.652 31.823 -0.009 0.000 0.645 208 V HN 1.041 nan 8.190 nan 0.000 0.447 209 E N 0.393 120.638 120.200 0.075 0.000 2.048 209 E HA -0.295 4.055 4.350 0.000 0.000 0.202 209 E C 2.241 178.902 176.600 0.101 0.000 1.021 209 E CA 2.194 58.673 56.400 0.132 0.000 0.825 209 E CB -0.399 29.354 29.700 0.088 0.000 0.756 209 E HN 0.698 nan 8.360 nan 0.000 0.454 210 Q N -0.350 119.477 119.800 0.045 0.000 2.135 210 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 210 Q C 2.474 178.475 176.000 0.001 0.000 0.981 210 Q CA 1.598 57.418 55.803 0.028 0.000 0.856 210 Q CB -0.233 28.516 28.738 0.018 0.000 0.902 210 Q HN 0.408 nan 8.270 nan 0.000 0.425 211 I N -0.321 120.221 120.570 -0.047 0.000 2.113 211 I HA -0.305 3.865 4.170 0.000 0.000 0.238 211 I C 1.964 178.076 176.117 -0.007 0.000 1.070 211 I CA 1.263 62.509 61.300 -0.090 0.000 1.332 211 I CB -0.378 37.508 38.000 -0.189 0.000 1.044 211 I HN 0.164 nan 8.210 nan 0.000 0.402 212 Y N 1.313 121.632 120.300 0.031 0.000 2.114 212 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 212 Y C 2.584 178.496 175.900 0.021 0.000 1.165 212 Y CA 1.458 59.576 58.100 0.030 0.000 1.148 212 Y CB -0.869 37.600 38.460 0.016 0.000 0.972 212 Y HN 0.237 nan 8.280 nan 0.000 0.504 213 E N -0.091 120.216 120.200 0.178 0.000 2.049 213 E HA -0.234 4.116 4.350 0.000 0.000 0.198 213 E C 2.222 178.866 176.600 0.073 0.000 1.007 213 E CA 1.792 58.247 56.400 0.092 0.000 0.809 213 E CB -0.424 29.313 29.700 0.063 0.000 0.749 213 E HN 0.434 nan 8.360 nan 0.000 0.450 214 I N 0.948 121.547 120.570 0.047 0.000 2.208 214 I HA -0.305 3.865 4.170 0.000 0.000 0.245 214 I C 2.376 178.627 176.117 0.224 0.000 1.097 214 I CA 1.067 62.393 61.300 0.043 0.000 1.363 214 I CB -0.333 37.550 38.000 -0.195 0.000 1.051 214 I HN 0.143 nan 8.210 nan 0.000 0.413 215 L N 0.365 121.725 121.223 0.229 0.000 2.093 215 L HA -0.186 4.154 4.340 0.000 0.000 0.208 215 L C 2.601 179.595 176.870 0.207 0.000 1.085 215 L CA 0.979 56.041 54.840 0.370 0.000 0.755 215 L CB -0.545 41.752 42.059 0.397 0.000 0.904 215 L HN 0.152 nan 8.230 nan 0.000 0.435 216 K N 1.184 121.643 120.400 0.098 0.000 2.063 216 K HA -0.172 4.148 4.320 0.000 0.000 0.208 216 K C 1.837 178.416 176.600 -0.034 0.000 1.048 216 K CA 1.625 57.905 56.287 -0.012 0.000 0.928 216 K CB -0.379 32.115 32.500 -0.009 0.000 0.713 216 K HN 0.174 nan 8.250 nan 0.000 0.442 217 I N -0.518 120.043 120.570 -0.015 0.000 2.099 217 I HA -0.326 3.844 4.170 0.000 0.000 0.239 217 I C 1.814 177.806 176.117 -0.208 0.000 1.066 217 I CA 1.665 62.876 61.300 -0.148 0.000 1.324 217 I CB -0.388 37.471 38.000 -0.236 0.000 1.037 217 I HN 0.165 nan 8.210 nan 0.000 0.401 218 Y N 0.469 120.787 120.300 0.030 0.000 2.352 218 Y HA -0.233 4.317 4.550 0.000 0.000 0.292 218 Y C 2.690 178.667 175.900 0.128 0.000 1.136 218 Y CA 1.187 59.343 58.100 0.093 0.000 1.227 218 Y CB -0.440 38.155 38.460 0.224 0.000 0.991 218 Y HN 0.281 nan 8.280 nan 0.000 0.545 219 Q N 0.573 120.397 119.800 0.041 0.000 2.124 219 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 219 Q C 1.581 177.510 176.000 -0.118 0.000 0.977 219 Q CA 1.419 57.046 55.803 -0.294 0.000 0.850 219 Q CB -0.180 28.262 28.738 -0.494 0.000 0.901 219 Q HN 0.546 nan 8.270 nan 0.000 0.429 220 L N 0.238 121.406 121.223 -0.092 0.000 2.567 220 L HA 0.163 4.503 4.340 0.000 0.000 0.225 220 L C 1.250 178.070 176.870 -0.083 0.000 1.119 220 L CA -0.337 54.452 54.840 -0.085 0.000 0.871 220 L CB 0.055 42.055 42.059 -0.099 0.000 1.036 220 L HN 0.239 nan 8.230 nan 0.000 0.459 221 M N -0.191 119.346 119.600 -0.104 0.000 2.103 221 M HA 0.037 4.517 4.480 0.000 0.000 0.291 221 M C 0.164 176.379 176.300 -0.142 0.000 1.216 221 M CA 0.481 55.661 55.300 -0.201 0.000 1.132 221 M CB 0.505 32.867 32.600 -0.396 0.000 1.396 221 M HN -0.058 nan 8.290 nan 0.000 0.479 225 S N 0.879 116.649 115.700 0.116 0.000 2.407 225 S HA -0.165 4.305 4.470 0.000 0.000 0.235 225 S C 1.437 176.069 174.600 0.052 0.000 1.036 225 S CA 1.482 59.725 58.200 0.073 0.000 1.013 225 S CB -0.209 63.017 63.200 0.044 0.000 0.820 225 S HN 0.508 nan 8.310 nan 0.000 0.476 226 N N 0.132 118.855 118.700 0.039 0.000 2.279 226 N HA 0.182 4.922 4.740 0.000 0.000 0.226 226 N C -0.765 174.742 175.510 -0.004 0.000 1.126 226 N CA -0.085 52.971 53.050 0.010 0.000 0.846 226 N CB 0.248 38.731 38.487 -0.007 0.000 1.050 226 N HN 0.229 nan 8.380 nan 0.000 0.502 227 M N 0.041 119.660 119.600 0.033 0.000 2.456 227 M HA 0.255 4.735 4.480 0.000 0.000 0.324 227 M C 0.036 176.351 176.300 0.025 0.000 1.124 227 M CA -0.428 54.882 55.300 0.016 0.000 0.959 227 M CB 1.736 34.400 32.600 0.107 0.000 1.692 227 M HN -0.117 nan 8.290 nan 0.000 0.444 228 D N 0.375 120.762 120.400 -0.021 0.000 2.366 228 D HA 0.148 4.789 4.640 0.000 0.000 0.205 228 D C 0.048 176.352 176.300 0.006 0.000 1.022 228 D CA 0.585 54.584 54.000 -0.002 0.000 0.868 228 D CB 0.958 41.754 40.800 -0.007 0.000 0.953 228 D HN 0.578 nan 8.370 nan 0.000 0.514 229 C N -0.265 119.052 119.300 0.027 0.000 3.311 229 C HA 0.666 5.126 4.460 0.000 0.000 0.325 229 C C -2.037 173.079 174.990 0.211 0.000 1.352 229 C CA -0.968 58.108 59.018 0.096 0.000 1.308 229 C CB 0.932 28.800 27.740 0.212 0.000 1.619 229 C HN 0.062 nan 8.230 nan 0.000 0.469 230 F N 3.830 123.760 119.950 -0.033 0.000 2.569 230 F HA 0.875 5.402 4.527 0.000 0.000 0.312 230 F C -1.113 174.512 175.800 -0.291 0.000 1.109 230 F CA -0.993 56.937 58.000 -0.117 0.000 0.919 230 F CB 1.211 40.034 39.000 -0.295 0.000 1.211 230 F HN 0.562 nan 8.300 nan 0.000 0.446 231 I N 5.660 125.507 120.570 -1.205 0.000 2.619 231 I HA 0.388 4.558 4.170 0.000 0.000 0.292 231 I C -1.451 173.765 176.117 -1.502 0.000 1.100 231 I CA -0.874 59.683 61.300 -1.237 0.000 1.043 231 I CB 2.048 39.443 38.000 -1.009 0.000 1.239 231 I HN 0.746 nan 8.210 nan 0.000 0.420 232 C N 6.445 124.929 119.300 -1.361 0.000 2.381 232 C HA 0.693 5.153 4.460 0.000 0.000 0.328 232 C C -0.297 174.376 174.990 -0.528 0.000 1.190 232 C CA -0.367 58.046 59.018 -1.007 0.000 1.369 232 C CB -0.366 26.651 27.740 -1.204 0.000 2.029 232 C HN 0.903 nan 8.230 nan 0.000 0.448 233 C N 6.216 125.332 119.300 -0.307 0.000 2.355 233 C HA 0.689 5.149 4.460 0.000 0.000 0.332 233 C C -0.187 174.771 174.990 -0.052 0.000 1.255 233 C CA -0.512 58.452 59.018 -0.089 0.000 1.792 233 C CB 0.182 27.889 27.740 -0.055 0.000 2.300 233 C HN 0.810 nan 8.230 nan 0.000 0.515 234 I N 3.625 124.206 120.570 0.018 0.000 2.468 234 I HA 0.378 4.548 4.170 0.000 0.000 0.285 234 I C -0.849 175.291 176.117 0.038 0.000 1.039 234 I CA -0.222 61.092 61.300 0.024 0.000 1.074 234 I CB 1.102 39.131 38.000 0.047 0.000 1.228 234 I HN 0.441 nan 8.210 nan 0.000 0.436 235 L N 5.904 127.143 121.223 0.027 0.000 2.294 235 L HA 0.707 5.047 4.340 0.000 0.000 0.283 235 L C -0.027 176.880 176.870 0.060 0.000 1.015 235 L CA -0.149 54.708 54.840 0.028 0.000 0.831 235 L CB 1.432 43.494 42.059 0.005 0.000 1.217 235 L HN 0.652 nan 8.230 nan 0.000 0.420 236 S N 0.604 116.343 115.700 0.065 0.000 2.671 236 S HA 0.422 4.892 4.470 0.000 0.000 0.270 236 S C -1.285 173.322 174.600 0.011 0.000 1.166 236 S CA -0.721 57.567 58.200 0.146 0.000 0.868 236 S CB 1.129 64.488 63.200 0.265 0.000 1.190 236 S HN 0.608 nan 8.310 nan 0.000 0.494 237 H N -0.077 119.016 119.070 0.039 0.000 2.508 237 H HA 0.713 5.269 4.556 0.000 0.000 0.358 237 H C 0.635 176.063 175.328 0.167 0.000 1.212 237 H CA 0.779 56.785 56.048 -0.071 0.000 1.356 237 H CB 1.096 30.622 29.762 -0.393 0.000 1.525 237 H HN 0.950 nan 8.280 nan 0.000 0.578 238 G N 0.149 109.157 108.800 0.347 0.000 2.550 238 G HA2 0.335 4.295 3.960 0.000 0.000 0.293 238 G HA3 0.335 4.295 3.960 0.000 0.000 0.293 238 G C -1.401 173.550 174.900 0.085 0.000 1.402 238 G CA -0.361 44.821 45.100 0.137 0.000 0.784 238 G HN 0.534 nan 8.290 nan 0.000 0.482 239 D N -0.920 119.420 120.400 -0.101 0.000 2.798 239 D HA 0.336 4.976 4.640 0.000 0.000 0.308 239 D C -0.466 175.791 176.300 -0.073 0.000 1.187 239 D CA -0.657 53.312 54.000 -0.052 0.000 1.033 239 D CB 1.484 42.255 40.800 -0.049 0.000 1.445 239 D HN 0.318 nan 8.370 nan 0.000 0.550 240 K N 0.458 120.828 120.400 -0.050 0.000 2.405 240 K HA 0.288 4.608 4.320 0.000 0.000 0.273 240 K C 0.905 177.473 176.600 -0.054 0.000 1.116 240 K CA 1.143 57.404 56.287 -0.042 0.000 1.155 240 K CB -0.412 32.070 32.500 -0.031 0.000 0.858 240 K HN 0.635 nan 8.250 nan 0.000 0.477 241 G N 2.483 111.257 108.800 -0.044 0.000 2.196 241 G HA2 -0.309 3.651 3.960 0.000 0.000 0.268 241 G HA3 -0.309 3.651 3.960 0.000 0.000 0.268 241 G C 0.172 175.043 174.900 -0.048 0.000 0.975 241 G CA 1.040 46.118 45.100 -0.037 0.000 0.648 241 G HN 0.667 nan 8.290 nan 0.000 0.538 242 I N -2.842 117.670 120.570 -0.095 0.000 3.170 242 I HA 0.930 5.100 4.170 0.000 0.000 0.312 242 I C -0.386 175.630 176.117 -0.167 0.000 1.085 242 I CA -2.474 58.743 61.300 -0.140 0.000 0.999 242 I CB 1.503 39.371 38.000 -0.219 0.000 1.233 242 I HN -0.074 nan 8.210 nan 0.000 0.467 243 I N 2.036 122.506 120.570 -0.167 0.000 2.545 243 I HA 0.468 4.638 4.170 0.000 0.000 0.292 243 I C -1.324 174.724 176.117 -0.116 0.000 1.040 243 I CA -0.461 60.785 61.300 -0.091 0.000 1.068 243 I CB 1.782 39.768 38.000 -0.023 0.000 1.251 243 I HN 0.405 nan 8.210 nan 0.000 0.424 244 Y N 3.945 124.311 120.300 0.110 0.000 2.313 244 Y HA 0.596 5.146 4.550 0.000 0.000 0.332 244 Y C 0.945 176.981 175.900 0.227 0.000 1.071 244 Y CA -0.421 57.779 58.100 0.166 0.000 1.169 244 Y CB 1.397 39.978 38.460 0.202 0.000 1.192 244 Y HN 0.632 nan 8.280 nan 0.000 0.487 245 G N 0.966 109.978 108.800 0.352 0.000 2.444 245 G HA2 0.130 4.090 3.960 0.000 0.000 0.268 245 G HA3 0.130 4.090 3.960 0.000 0.000 0.268 245 G C 0.968 175.981 174.900 0.188 0.000 1.203 245 G CA -0.334 44.878 45.100 0.186 0.000 0.835 245 G HN 0.708 nan 8.290 nan 0.000 0.543 246 T N -0.083 114.419 114.554 -0.086 0.000 2.918 246 T HA -0.174 4.176 4.350 0.000 0.000 0.271 246 T C 1.643 176.252 174.700 -0.152 0.000 1.104 246 T CA 2.013 63.838 62.100 -0.458 0.000 1.114 246 T CB -0.262 68.325 68.868 -0.468 0.000 0.855 246 T HN 0.716 nan 8.240 nan 0.000 0.518 247 D N -0.806 119.595 120.400 0.001 0.000 2.363 247 D HA 0.315 4.955 4.640 0.000 0.000 0.214 247 D C 1.059 177.417 176.300 0.097 0.000 1.093 247 D CA 0.557 54.581 54.000 0.040 0.000 0.837 247 D CB -0.216 40.605 40.800 0.034 0.000 0.948 247 D HN 0.528 nan 8.370 nan 0.000 0.507 255 E N 0.607 120.882 120.200 0.124 0.000 2.216 255 E HA 0.739 5.089 4.350 0.000 0.000 0.279 255 E C -0.897 175.704 176.600 0.001 0.000 0.997 255 E CA -0.577 55.818 56.400 -0.009 0.000 0.817 255 E CB 1.619 31.283 29.700 -0.061 0.000 1.096 255 E HN 0.497 nan 8.360 nan 0.000 0.393 256 A N 4.674 127.455 122.820 -0.064 0.000 2.340 256 A HA 0.475 4.796 4.320 0.000 0.000 0.297 256 A C -2.578 174.995 177.584 -0.018 0.000 1.195 256 A CA -1.745 50.264 52.037 -0.045 0.000 0.769 256 A CB 0.811 19.678 19.000 -0.222 0.000 1.163 256 A HN 0.341 nan 8.150 nan 0.000 0.472 257 P HA 0.141 nan 4.420 nan 0.000 0.267 257 P C 0.928 178.267 177.300 0.065 0.000 1.205 257 P CA -0.049 63.086 63.100 0.058 0.000 0.765 257 P CB 0.522 32.288 31.700 0.110 0.000 0.828 258 I N 2.046 122.636 120.570 0.034 0.000 2.423 258 I HA -0.284 3.886 4.170 0.000 0.000 0.254 258 I C 1.857 177.989 176.117 0.024 0.000 1.151 258 I CA 1.527 62.834 61.300 0.011 0.000 1.421 258 I CB -0.439 37.557 38.000 -0.007 0.000 1.079 258 I HN 0.436 nan 8.210 nan 0.000 0.431 259 Y N 2.136 122.406 120.300 -0.049 0.000 2.200 259 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 259 Y C 2.522 178.411 175.900 -0.018 0.000 1.137 259 Y CA 1.484 59.552 58.100 -0.053 0.000 1.163 259 Y CB -0.145 38.294 38.460 -0.036 0.000 0.988 259 Y HN 0.130 nan 8.280 nan 0.000 0.518 260 E N 0.260 120.478 120.200 0.030 0.000 2.118 260 E HA -0.202 4.148 4.350 0.000 0.000 0.195 260 E C 2.297 178.928 176.600 0.051 0.000 0.992 260 E CA 1.481 57.895 56.400 0.024 0.000 0.804 260 E CB -0.425 29.406 29.700 0.219 0.000 0.741 260 E HN 0.529 nan 8.360 nan 0.000 0.458 261 L N 0.622 121.887 121.223 0.069 0.000 1.988 261 L HA -0.135 4.205 4.340 0.000 0.000 0.207 261 L C 2.901 179.806 176.870 0.059 0.000 1.071 261 L CA 1.892 56.808 54.840 0.126 0.000 0.744 261 L CB -1.348 40.768 42.059 0.095 0.000 0.893 261 L HN 0.208 nan 8.230 nan 0.000 0.433 262 T N -2.829 111.541 114.554 -0.307 0.000 2.915 262 T HA -0.128 4.223 4.350 0.000 0.000 0.269 262 T C 1.914 176.501 174.700 -0.188 0.000 1.071 262 T CA 1.143 62.900 62.100 -0.570 0.000 1.132 262 T CB -0.485 67.898 68.868 -0.809 0.000 0.878 262 T HN 0.415 nan 8.240 nan 0.000 0.479 263 S N 0.684 116.198 115.700 -0.310 0.000 2.555 263 S HA -0.021 4.450 4.470 0.000 0.000 0.230 263 S C 1.963 176.458 174.600 -0.175 0.000 0.978 263 S CA 0.024 58.021 58.200 -0.339 0.000 0.934 263 S CB -0.459 62.330 63.200 -0.684 0.000 0.766 263 S HN 0.381 nan 8.310 nan 0.000 0.533 264 Q N 0.268 120.013 119.800 -0.092 0.000 2.291 264 Q HA 0.118 4.458 4.340 0.000 0.000 0.205 264 Q C 0.088 175.738 176.000 -0.584 0.000 0.970 264 Q CA 0.899 56.513 55.803 -0.316 0.000 0.876 264 Q CB -0.287 28.242 28.738 -0.348 0.000 0.935 264 Q HN 0.788 nan 8.270 nan 0.000 0.455 265 F N 0.387 120.336 119.950 -0.001 0.000 2.850 265 F HA 0.143 4.670 4.527 0.000 0.000 0.306 265 F C 1.177 176.960 175.800 -0.027 0.000 1.162 265 F CA -0.623 57.367 58.000 -0.016 0.000 1.327 265 F CB -0.268 38.762 39.000 0.050 0.000 0.953 265 F HN -0.189 nan 8.300 nan 0.000 0.507 266 T N -2.361 112.218 114.554 0.042 0.000 2.652 266 T HA 0.230 4.580 4.350 0.000 0.000 0.345 266 T C 1.784 176.495 174.700 0.018 0.000 1.051 266 T CA 0.161 62.276 62.100 0.025 0.000 1.021 266 T CB 0.510 69.367 68.868 -0.017 0.000 1.141 266 T HN 0.260 nan 8.240 nan 0.000 0.518 267 G N -0.314 108.495 108.800 0.016 0.000 2.404 267 G HA2 -0.012 3.948 3.960 0.000 0.000 0.215 267 G HA3 -0.012 3.948 3.960 0.000 0.000 0.215 267 G C 1.564 176.463 174.900 -0.002 0.000 1.174 267 G CA 0.730 45.839 45.100 0.014 0.000 0.780 267 G HN 0.665 nan 8.290 nan 0.000 0.537 268 L N 0.080 121.295 121.223 -0.012 0.000 1.988 268 L HA -0.045 4.295 4.340 0.000 0.000 0.207 268 L C 2.916 179.760 176.870 -0.043 0.000 1.071 268 L CA 1.171 55.998 54.840 -0.023 0.000 0.744 268 L CB -0.555 41.489 42.059 -0.025 0.000 0.893 268 L HN 0.040 nan 8.230 nan 0.000 0.433 269 K N -0.344 120.016 120.400 -0.066 0.000 2.173 269 K HA -0.213 4.107 4.320 0.000 0.000 0.207 269 K C 0.812 177.341 176.600 -0.118 0.000 1.046 269 K CA 1.193 57.413 56.287 -0.112 0.000 0.929 269 K CB -0.416 31.987 32.500 -0.162 0.000 0.720 269 K HN 0.426 nan 8.250 nan 0.000 0.453 270 C N 0.611 119.867 119.300 -0.073 0.000 3.319 270 C HA 0.316 4.776 4.460 0.000 0.000 0.258 270 C C -2.162 172.830 174.990 0.004 0.000 1.068 270 C CA -1.468 57.525 59.018 -0.041 0.000 1.193 270 C CB 0.435 28.135 27.740 -0.067 0.000 1.770 270 C HN 0.099 nan 8.230 nan 0.000 0.604 271 P HA -0.136 nan 4.420 nan 0.000 0.218 271 P C 1.628 178.952 177.300 0.040 0.000 1.146 271 P CA 1.798 64.910 63.100 0.020 0.000 0.820 271 P CB 0.177 31.885 31.700 0.013 0.000 0.778 272 S N -1.092 114.648 115.700 0.067 0.000 2.442 272 S HA -0.074 4.396 4.470 0.000 0.000 0.236 272 S C 1.619 176.278 174.600 0.098 0.000 1.007 272 S CA 0.950 59.215 58.200 0.107 0.000 0.965 272 S CB -0.838 62.475 63.200 0.189 0.000 0.773 272 S HN 0.205 nan 8.310 nan 0.000 0.504 273 L N 0.724 121.971 121.223 0.040 0.000 2.616 273 L HA 0.351 4.691 4.340 0.000 0.000 0.229 273 L C 1.049 177.924 176.870 0.009 0.000 1.110 273 L CA -0.321 54.513 54.840 -0.010 0.000 0.884 273 L CB -0.313 41.681 42.059 -0.110 0.000 1.115 273 L HN 0.204 nan 8.230 nan 0.000 0.481 274 A N 0.679 123.513 122.820 0.025 0.000 2.583 274 A HA 0.276 4.596 4.320 0.000 0.000 0.249 274 A C 1.477 179.085 177.584 0.040 0.000 1.035 274 A CA 0.966 53.023 52.037 0.032 0.000 0.777 274 A CB -0.615 18.404 19.000 0.033 0.000 0.942 274 A HN 0.656 nan 8.150 nan 0.000 0.516 275 G N 1.994 110.824 108.800 0.049 0.000 2.143 275 G HA2 -0.227 3.733 3.960 0.000 0.000 0.249 275 G HA3 -0.227 3.733 3.960 0.000 0.000 0.249 275 G C 0.058 174.987 174.900 0.049 0.000 0.981 275 G CA 0.802 45.952 45.100 0.083 0.000 0.665 275 G HN 0.914 nan 8.290 nan 0.000 0.528 276 K N 1.014 121.387 120.400 -0.046 0.000 2.324 276 K HA 0.498 4.818 4.320 0.000 0.000 0.253 276 K C -2.531 173.889 176.600 -0.300 0.000 0.932 276 K CA -2.200 53.987 56.287 -0.168 0.000 0.799 276 K CB 2.750 35.211 32.500 -0.064 0.000 1.154 276 K HN -0.012 nan 8.250 nan 0.000 0.425 277 P HA -0.052 nan 4.420 nan 0.000 0.261 277 P C -1.243 175.951 177.300 -0.176 0.000 1.183 277 P CA 0.215 63.027 63.100 -0.479 0.000 0.761 277 P CB 0.382 31.747 31.700 -0.557 0.000 0.785 278 K N 2.714 123.060 120.400 -0.089 0.000 2.464 278 K HA 0.409 4.729 4.320 0.000 0.000 0.252 278 K C -0.625 175.950 176.600 -0.043 0.000 1.000 278 K CA -0.842 55.444 56.287 -0.001 0.000 0.951 278 K CB 1.535 34.126 32.500 0.150 0.000 1.183 278 K HN 0.205 nan 8.250 nan 0.000 0.445 279 V N 4.097 123.841 119.914 -0.284 0.000 2.427 279 V HA 0.446 4.566 4.120 0.000 0.000 0.286 279 V C -0.676 175.037 176.094 -0.634 0.000 1.034 279 V CA -0.671 61.381 62.300 -0.412 0.000 0.893 279 V CB 0.427 31.919 31.823 -0.552 0.000 0.982 279 V HN 0.492 nan 8.190 nan 0.000 0.452 280 F N 4.381 123.974 119.950 -0.595 0.000 2.477 280 F HA 0.648 5.175 4.527 0.000 0.000 0.335 280 F C -0.486 174.993 175.800 -0.534 0.000 1.130 280 F CA -0.790 56.917 58.000 -0.488 0.000 0.948 280 F CB 1.617 40.457 39.000 -0.266 0.000 1.154 280 F HN 0.278 nan 8.300 nan 0.000 0.439 281 F N 4.474 124.415 119.950 -0.015 0.000 2.411 281 F HA 0.555 5.082 4.527 0.000 0.000 0.352 281 F C -0.046 175.760 175.800 0.010 0.000 1.123 281 F CA -0.950 57.045 58.000 -0.008 0.000 1.044 281 F CB 1.161 40.132 39.000 -0.049 0.000 1.135 281 F HN 0.196 nan 8.300 nan 0.000 0.461 282 I N 3.458 124.144 120.570 0.193 0.000 2.382 282 I HA 0.258 4.428 4.170 0.000 0.000 0.286 282 I C -0.762 175.415 176.117 0.099 0.000 1.002 282 I CA -0.908 60.464 61.300 0.121 0.000 1.135 282 I CB 1.805 39.855 38.000 0.083 0.000 1.288 282 I HN 0.420 nan 8.210 nan 0.000 0.448 283 Q N 6.900 126.745 119.800 0.075 0.000 2.425 283 Q HA 0.800 5.140 4.340 0.000 0.000 0.254 283 Q C -1.330 174.693 176.000 0.038 0.000 1.032 283 Q CA -0.331 55.501 55.803 0.049 0.000 0.798 283 Q CB 1.437 30.193 28.738 0.031 0.000 1.210 283 Q HN 0.783 nan 8.270 nan 0.000 0.491 284 A N 1.982 124.826 122.820 0.039 0.000 2.511 284 A HA 0.624 4.944 4.320 0.000 0.000 0.293 284 A C -1.030 176.579 177.584 0.042 0.000 1.098 284 A CA -0.692 51.373 52.037 0.046 0.000 0.643 284 A CB 0.443 19.481 19.000 0.063 0.000 1.302 284 A HN 0.680 nan 8.150 nan 0.000 0.446 285 C N 0.011 119.346 119.300 0.059 0.000 2.443 285 C HA 0.615 5.075 4.460 0.000 0.000 0.369 285 C C 0.816 175.815 174.990 0.015 0.000 1.241 285 C CA -0.091 58.942 59.018 0.025 0.000 2.413 285 C CB 0.945 28.694 27.740 0.016 0.000 2.451 285 C HN 0.742 nan 8.230 nan 0.000 0.595 286 Q N 0.577 120.372 119.800 -0.009 0.000 2.112 286 Q HA 0.347 4.687 4.340 0.000 0.000 0.222 286 Q C 0.267 176.253 176.000 -0.024 0.000 0.798 286 Q CA 0.203 55.996 55.803 -0.017 0.000 1.060 286 Q CB 1.059 29.788 28.738 -0.014 0.000 1.184 286 Q HN 1.112 nan 8.270 nan 0.000 0.475 287 G N 0.742 109.524 108.800 -0.030 0.000 2.337 287 G HA2 0.032 3.992 3.960 0.000 0.000 0.298 287 G HA3 0.032 3.992 3.960 0.000 0.000 0.298 287 G C -1.037 173.816 174.900 -0.079 0.000 1.335 287 G CA -0.291 44.785 45.100 -0.039 0.000 0.875 287 G HN 0.064 nan 8.290 nan 0.000 0.579 288 D N -0.549 119.799 120.400 -0.087 0.000 2.368 288 D HA 0.088 4.728 4.640 0.000 0.000 0.218 288 D C 0.031 176.211 176.300 -0.201 0.000 1.112 288 D CA -0.282 53.630 54.000 -0.147 0.000 0.834 288 D CB 0.127 40.874 40.800 -0.089 0.000 0.953 288 D HN 0.154 nan 8.370 nan 0.000 0.505 289 N N 0.506 119.120 118.700 -0.144 0.000 2.515 289 N HA 0.195 4.935 4.740 0.000 0.000 0.279 289 N C -0.976 174.440 175.510 -0.157 0.000 1.164 289 N CA -0.227 52.774 53.050 -0.082 0.000 0.982 289 N CB 0.462 38.945 38.487 -0.007 0.000 1.170 289 N HN 0.080 nan 8.380 nan 0.000 0.474 290 Y N 0.175 120.476 120.300 0.003 0.000 2.328 290 Y HA 0.180 4.730 4.550 0.000 0.000 0.337 290 Y C 0.592 176.494 175.900 0.004 0.000 1.008 290 Y CA -0.747 57.355 58.100 0.004 0.000 1.129 290 Y CB 1.134 39.596 38.460 0.002 0.000 1.185 290 Y HN 0.363 nan 8.280 nan 0.000 0.476 291 Q N 3.989 123.872 119.800 0.139 0.000 2.271 291 Q HA 0.137 4.477 4.340 0.000 0.000 0.273 291 Q C -0.907 175.151 176.000 0.095 0.000 1.051 291 Q CA 0.029 55.885 55.803 0.087 0.000 0.901 291 Q CB 0.391 29.163 28.738 0.057 0.000 1.174 291 Q HN 0.502 nan 8.270 nan 0.000 0.385 292 K N 2.193 122.635 120.400 0.069 0.000 2.154 292 K HA 0.537 4.857 4.320 0.000 0.000 0.264 292 K C 0.122 176.743 176.600 0.034 0.000 1.008 292 K CA -0.198 56.118 56.287 0.048 0.000 0.937 292 K CB 0.900 33.420 32.500 0.035 0.000 1.002 292 K HN 0.768 nan 8.250 nan 0.000 0.469 293 G N 1.384 110.198 108.800 0.023 0.000 2.410 293 G HA2 0.602 4.562 3.960 0.000 0.000 0.330 293 G HA3 0.602 4.562 3.960 0.000 0.000 0.330 293 G C -0.517 174.390 174.900 0.012 0.000 1.142 293 G CA -0.796 44.314 45.100 0.017 0.000 0.902 293 G HN 0.678 nan 8.290 nan 0.000 0.491 294 I N -0.148 120.429 120.570 0.011 0.000 2.647 294 I HA 0.641 4.811 4.170 0.000 0.000 0.295 294 I C -2.217 173.904 176.117 0.006 0.000 1.078 294 I CA -2.350 58.954 61.300 0.008 0.000 1.048 294 I CB 2.505 40.510 38.000 0.009 0.000 1.239 294 I HN 0.337 nan 8.210 nan 0.000 0.421 295 P HA 0.480 nan 4.420 nan 0.000 0.279 295 P C -0.640 176.663 177.300 0.004 0.000 1.239 295 P CA -0.130 62.972 63.100 0.003 0.000 0.789 295 P CB 1.925 33.626 31.700 0.002 0.000 0.933 296 V N -1.302 118.614 119.914 0.003 0.000 3.203 296 V HA 0.502 4.622 4.120 0.000 0.000 0.305 296 V C 0.022 176.118 176.094 0.003 0.000 1.361 296 V CA -1.092 61.210 62.300 0.003 0.000 1.066 296 V CB 1.354 33.179 31.823 0.004 0.000 1.085 296 V HN 0.706 nan 8.190 nan 0.000 0.456 297 E N 0.103 120.304 120.200 0.003 0.000 2.620 297 E HA 0.422 4.772 4.350 0.000 0.000 0.255 297 E C -0.499 176.102 176.600 0.002 0.000 1.346 297 E CA -0.269 56.132 56.400 0.002 0.000 1.013 297 E CB 0.999 30.701 29.700 0.002 0.000 1.131 297 E HN 0.874 nan 8.360 nan 0.000 0.608 298 T N 1.466 116.021 114.554 0.002 0.000 2.875 298 T HA 0.221 4.571 4.350 0.000 0.000 0.284 298 T C -0.759 173.942 174.700 0.002 0.000 0.995 298 T CA -0.788 61.313 62.100 0.002 0.000 1.060 298 T CB 0.916 69.785 68.868 0.001 0.000 0.967 298 T HN 0.343 nan 8.240 nan 0.000 0.476 299 D N 0.000 120.401 120.400 0.002 0.000 6.856 299 D HA 0.000 4.640 4.640 0.000 0.000 0.175 299 D CA 0.000 54.001 54.000 0.002 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