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 1qdu_1_C 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 0.000 176.864 176.870 -0.010 0.000 1.165 149 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 149 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 150 D N 1.194 121.585 120.400 -0.014 0.000 2.329 150 D HA 0.216 4.857 4.640 0.000 0.000 0.246 150 D C 0.135 176.414 176.300 -0.035 0.000 1.111 150 D CA -0.363 53.623 54.000 -0.024 0.000 0.941 150 D CB 1.009 41.793 40.800 -0.026 0.000 1.169 150 D HN -0.027 nan 8.370 nan 0.000 0.441 151 K N 0.360 120.728 120.400 -0.053 0.000 2.469 151 K HA 0.194 4.514 4.320 0.000 0.000 0.274 151 K C -0.225 176.314 176.600 -0.102 0.000 0.983 151 K CA -0.100 56.143 56.287 -0.073 0.000 0.974 151 K CB 0.638 33.081 32.500 -0.094 0.000 0.913 151 K HN 0.205 nan 8.250 nan 0.000 0.493 152 V N 2.676 122.539 119.914 -0.084 0.000 2.789 152 V HA 0.177 4.297 4.120 0.000 0.000 0.311 152 V C -0.897 175.181 176.094 -0.026 0.000 1.073 152 V CA -1.053 61.209 62.300 -0.063 0.000 0.921 152 V CB 1.454 33.282 31.823 0.009 0.000 1.009 152 V HN 0.499 nan 8.190 nan 0.000 0.426 153 Y N 2.191 122.516 120.300 0.042 0.000 2.442 153 Y HA 0.228 4.778 4.550 0.000 0.000 0.330 153 Y C 0.768 176.697 175.900 0.049 0.000 1.129 153 Y CA 0.026 58.154 58.100 0.046 0.000 1.365 153 Y CB 0.532 39.026 38.460 0.056 0.000 1.233 153 Y HN 0.651 nan 8.280 nan 0.000 0.529 154 Q N 3.901 123.842 119.800 0.236 0.000 2.311 154 Q HA 0.237 4.577 4.340 0.000 0.000 0.272 154 Q C -1.037 175.031 176.000 0.113 0.000 1.012 154 Q CA 0.132 56.016 55.803 0.135 0.000 0.891 154 Q CB 0.331 29.129 28.738 0.100 0.000 1.201 154 Q HN 0.571 nan 8.270 nan 0.000 0.391 155 M N 5.364 125.020 119.600 0.093 0.000 2.032 155 M HA 0.169 4.649 4.480 0.000 0.000 0.221 155 M C -0.731 175.604 176.300 0.058 0.000 0.941 155 M CA -0.123 55.225 55.300 0.080 0.000 0.895 155 M CB 1.028 33.706 32.600 0.130 0.000 2.146 155 M HN 0.731 nan 8.290 nan 0.000 0.366 156 K N -0.748 119.666 120.400 0.022 0.000 2.493 156 K HA 0.210 4.530 4.320 0.000 0.000 0.201 156 K C 1.026 177.607 176.600 -0.032 0.000 1.355 156 K CA 0.174 56.464 56.287 0.005 0.000 0.953 156 K CB 0.173 32.676 32.500 0.006 0.000 1.316 156 K HN 0.371 nan 8.250 nan 0.000 0.522 161 P HA 0.312 nan 4.420 nan 0.000 0.285 161 P C 0.095 177.220 177.300 -0.291 0.000 1.448 161 P CA -0.201 62.806 63.100 -0.154 0.000 0.953 161 P CB 1.055 32.669 31.700 -0.143 0.000 1.175 162 R N 2.251 122.539 120.500 -0.354 0.000 2.224 162 R HA -0.137 4.203 4.340 0.000 0.000 0.255 162 R C 1.224 177.142 176.300 -0.636 0.000 1.130 162 R CA 2.108 57.885 56.100 -0.537 0.000 0.957 162 R CB -1.095 28.697 30.300 -0.848 0.000 0.907 162 R HN 0.661 nan 8.270 nan 0.000 0.446 163 G N -2.689 105.597 108.800 -0.857 0.000 2.320 163 G HA2 0.324 4.284 3.960 0.000 0.000 0.296 163 G HA3 0.324 4.284 3.960 0.000 0.000 0.296 163 G C -1.675 173.009 174.900 -0.359 0.000 1.306 163 G CA -0.944 43.840 45.100 -0.526 0.000 0.836 163 G HN 0.034 nan 8.290 nan 0.000 0.517 164 Y N -0.967 119.471 120.300 0.231 0.000 2.304 164 Y HA 0.516 5.066 4.550 0.000 0.000 0.327 164 Y C 0.937 176.890 175.900 0.089 0.000 1.209 164 Y CA -0.604 57.637 58.100 0.234 0.000 1.299 164 Y CB 1.636 40.316 38.460 0.366 0.000 1.249 164 Y HN 0.530 nan 8.280 nan 0.000 0.519 165 C N 5.843 125.230 119.300 0.145 0.000 3.003 165 C HA 0.501 4.961 4.460 0.000 0.000 0.241 165 C C -0.579 174.238 174.990 -0.289 0.000 1.224 165 C CA -1.102 57.789 59.018 -0.211 0.000 1.560 165 C CB -2.227 25.384 27.740 -0.216 0.000 1.768 165 C HN 0.698 nan 8.230 nan 0.000 0.440 166 L N 4.136 125.084 121.223 -0.458 0.000 2.559 166 L HA 0.213 4.553 4.340 0.000 0.000 0.282 166 L C 0.397 177.086 176.870 -0.302 0.000 1.232 166 L CA 1.255 55.864 54.840 -0.385 0.000 0.885 166 L CB 0.361 42.120 42.059 -0.500 0.000 1.131 166 L HN 0.507 nan 8.230 nan 0.000 0.498 167 I N 5.236 125.714 120.570 -0.153 0.000 2.641 167 I HA 0.245 4.415 4.170 0.000 0.000 0.275 167 I C -0.471 175.591 176.117 -0.093 0.000 1.129 167 I CA -0.228 60.996 61.300 -0.128 0.000 1.094 167 I CB 0.705 38.649 38.000 -0.094 0.000 1.232 167 I HN 0.418 nan 8.210 nan 0.000 0.503 168 I N 5.040 125.554 120.570 -0.093 0.000 2.347 168 I HA 0.091 4.261 4.170 0.000 0.000 0.294 168 I C 0.233 176.310 176.117 -0.067 0.000 1.090 168 I CA 0.187 61.450 61.300 -0.063 0.000 1.314 168 I CB 0.332 38.295 38.000 -0.061 0.000 1.423 168 I HN 0.514 nan 8.210 nan 0.000 0.503 169 N N 7.259 125.895 118.700 -0.107 0.000 2.479 169 N HA 0.236 4.976 4.740 0.000 0.000 0.261 169 N C -1.171 174.325 175.510 -0.022 0.000 0.979 169 N CA -0.499 52.501 53.050 -0.082 0.000 0.930 169 N CB 1.048 39.450 38.487 -0.142 0.000 1.172 169 N HN 0.401 nan 8.380 nan 0.000 0.499 170 N N 1.851 120.574 118.700 0.040 0.000 2.421 170 N HA 0.174 4.915 4.740 0.000 0.000 0.285 170 N C 0.225 175.872 175.510 0.229 0.000 1.027 170 N CA -0.254 52.835 53.050 0.065 0.000 0.918 170 N CB 1.714 40.218 38.487 0.029 0.000 1.152 170 N HN 0.778 nan 8.380 nan 0.000 0.485 171 H N 1.207 120.331 119.070 0.089 0.000 2.176 171 H HA 0.208 4.764 4.556 0.000 0.000 0.228 171 H C -0.232 175.261 175.328 0.276 0.000 0.879 171 H CA -0.140 56.002 56.048 0.156 0.000 1.027 171 H CB 0.360 30.129 29.762 0.012 0.000 1.356 171 H HN 0.414 nan 8.280 nan 0.000 0.425 172 N N 0.758 119.719 118.700 0.434 0.000 2.402 172 N HA 0.030 4.771 4.740 0.000 0.000 0.252 172 N C -1.390 174.162 175.510 0.070 0.000 1.118 172 N CA -0.089 53.159 53.050 0.329 0.000 0.945 172 N CB -0.013 38.589 38.487 0.192 0.000 1.147 172 N HN 0.263 nan 8.380 nan 0.000 0.495 173 F N 1.885 121.879 119.950 0.073 0.000 2.837 173 F HA 0.389 4.916 4.527 0.000 0.000 0.298 173 F C 1.030 176.858 175.800 0.048 0.000 1.161 173 F CA -0.708 57.322 58.000 0.051 0.000 1.353 173 F CB -0.159 38.869 39.000 0.047 0.000 0.951 173 F HN 0.500 nan 8.300 nan 0.000 0.508 174 A N 0.564 123.474 122.820 0.149 0.000 2.541 174 A HA 0.212 4.532 4.320 0.000 0.000 0.293 174 A C 1.479 179.107 177.584 0.074 0.000 1.307 174 A CA 0.426 52.526 52.037 0.106 0.000 0.978 174 A CB -0.488 18.561 19.000 0.082 0.000 1.111 174 A HN 0.440 nan 8.150 nan 0.000 0.535 175 S N 2.178 117.857 115.700 -0.035 0.000 2.711 175 S HA -0.004 4.466 4.470 0.000 0.000 0.237 175 S C 0.520 175.079 174.600 -0.068 0.000 0.971 175 S CA 0.282 58.459 58.200 -0.038 0.000 0.964 175 S CB -1.356 61.822 63.200 -0.036 0.000 0.775 175 S HN 0.793 nan 8.310 nan 0.000 0.540 176 I N 0.846 121.357 120.570 -0.097 0.000 2.662 176 I HA 0.235 4.405 4.170 0.000 0.000 0.285 176 I C 0.638 176.720 176.117 -0.058 0.000 1.161 176 I CA -0.551 60.646 61.300 -0.171 0.000 1.415 176 I CB -0.111 37.752 38.000 -0.229 0.000 1.385 176 I HN 0.032 nan 8.210 nan 0.000 0.552 177 R N 3.740 124.205 120.500 -0.058 0.000 2.583 177 R HA 0.315 4.655 4.340 0.000 0.000 0.268 177 R C -0.469 175.854 176.300 0.039 0.000 1.101 177 R CA -0.893 55.212 56.100 0.008 0.000 1.180 177 R CB 0.359 30.652 30.300 -0.012 0.000 1.128 177 R HN 0.562 nan 8.270 nan 0.000 0.568 178 D N 1.598 122.007 120.400 0.014 0.000 2.345 178 D HA 0.028 4.668 4.640 0.000 0.000 0.247 178 D C 0.179 176.308 176.300 -0.286 0.000 1.108 178 D CA 0.074 54.032 54.000 -0.070 0.000 0.894 178 D CB 0.737 41.527 40.800 -0.016 0.000 1.203 178 D HN 0.174 nan 8.370 nan 0.000 0.430 179 R N 2.460 122.689 120.500 -0.451 0.000 3.641 179 R HA 0.074 4.414 4.340 0.000 0.000 0.189 179 R C -0.345 175.705 176.300 -0.418 0.000 1.706 179 R CA -0.351 55.513 56.100 -0.393 0.000 1.311 179 R CB -0.841 29.249 30.300 -0.350 0.000 1.330 179 R HN 0.152 nan 8.270 nan 0.000 0.727 180 N N 1.280 119.818 118.700 -0.271 0.000 2.427 180 N HA 0.033 4.773 4.740 0.000 0.000 0.269 180 N C 1.256 176.797 175.510 0.052 0.000 1.235 180 N CA 0.787 53.824 53.050 -0.021 0.000 0.934 180 N CB 1.225 39.746 38.487 0.056 0.000 1.121 180 N HN 0.749 nan 8.380 nan 0.000 0.480 181 G N 1.138 110.028 108.800 0.149 0.000 2.367 181 G HA2 -0.266 3.695 3.960 0.000 0.000 0.181 181 G HA3 -0.266 3.695 3.960 0.000 0.000 0.181 181 G C 1.091 176.034 174.900 0.071 0.000 1.000 181 G CA 0.282 45.449 45.100 0.111 0.000 0.693 181 G HN 0.492 nan 8.290 nan 0.000 0.480 182 T N 0.496 115.047 114.554 -0.005 0.000 2.684 182 T HA -0.127 4.223 4.350 0.000 0.000 0.267 182 T C 1.876 176.549 174.700 -0.045 0.000 1.036 182 T CA 1.720 63.778 62.100 -0.071 0.000 1.148 182 T CB -0.648 68.136 68.868 -0.139 0.000 0.863 182 T HN 0.526 nan 8.240 nan 0.000 0.436 183 H N 1.633 120.787 119.070 0.141 0.000 2.325 183 H HA -0.092 4.464 4.556 0.000 0.000 0.293 183 H C 2.309 177.679 175.328 0.071 0.000 1.106 183 H CA 1.613 57.728 56.048 0.112 0.000 1.247 183 H CB -0.675 29.145 29.762 0.096 0.000 1.359 183 H HN 0.280 nan 8.280 nan 0.000 0.488 184 L N 0.872 122.198 121.223 0.173 0.000 2.083 184 L HA -0.150 4.190 4.340 0.000 0.000 0.209 184 L C 2.227 179.128 176.870 0.052 0.000 1.083 184 L CA 1.429 56.326 54.840 0.094 0.000 0.752 184 L CB -0.529 41.574 42.059 0.073 0.000 0.899 184 L HN 0.112 nan 8.230 nan 0.000 0.433 185 D N -0.259 120.163 120.400 0.036 0.000 2.078 185 D HA -0.164 4.477 4.640 0.000 0.000 0.193 185 D C 2.284 178.594 176.300 0.017 0.000 0.990 185 D CA 1.597 55.602 54.000 0.008 0.000 0.827 185 D CB -0.338 40.459 40.800 -0.006 0.000 0.975 185 D HN 0.256 nan 8.370 nan 0.000 0.451 186 A N 0.833 123.670 122.820 0.028 0.000 1.884 186 A HA -0.182 4.138 4.320 0.000 0.000 0.219 186 A C 2.375 179.992 177.584 0.054 0.000 1.197 186 A CA 2.805 54.864 52.037 0.036 0.000 0.637 186 A CB -1.368 17.666 19.000 0.057 0.000 0.827 186 A HN 0.336 nan 8.150 nan 0.000 0.450 187 G N -0.802 108.039 108.800 0.070 0.000 2.480 187 G HA2 -0.058 3.902 3.960 0.000 0.000 0.216 187 G HA3 -0.058 3.902 3.960 0.000 0.000 0.216 187 G C 1.841 176.760 174.900 0.031 0.000 1.200 187 G CA 1.976 47.110 45.100 0.057 0.000 0.782 187 G HN 1.006 nan 8.290 nan 0.000 0.554 188 A N 0.462 123.289 122.820 0.013 0.000 1.903 188 A HA -0.055 4.265 4.320 0.000 0.000 0.219 188 A C 2.497 180.065 177.584 -0.028 0.000 1.191 188 A CA 1.753 53.777 52.037 -0.022 0.000 0.638 188 A CB -0.534 18.443 19.000 -0.037 0.000 0.823 188 A HN 0.372 nan 8.150 nan 0.000 0.451 189 L N -1.144 120.089 121.223 0.017 0.000 2.046 189 L HA -0.158 4.182 4.340 0.000 0.000 0.208 189 L C 2.863 179.827 176.870 0.157 0.000 1.077 189 L CA 1.848 56.754 54.840 0.110 0.000 0.747 189 L CB -0.748 41.387 42.059 0.127 0.000 0.896 189 L HN 0.371 nan 8.230 nan 0.000 0.432 190 T N -1.005 113.606 114.554 0.094 0.000 2.595 190 T HA -0.223 4.127 4.350 0.000 0.000 0.264 190 T C 1.811 176.555 174.700 0.074 0.000 1.058 190 T CA 2.114 64.271 62.100 0.094 0.000 1.166 190 T CB -0.331 68.578 68.868 0.069 0.000 0.863 190 T HN 0.381 nan 8.240 nan 0.000 0.415 191 T N 1.982 116.552 114.554 0.027 0.000 2.516 191 T HA -0.216 4.134 4.350 0.000 0.000 0.261 191 T C 2.375 177.046 174.700 -0.049 0.000 1.130 191 T CA 2.678 64.775 62.100 -0.006 0.000 1.193 191 T CB -1.225 67.628 68.868 -0.026 0.000 0.864 191 T HN 0.728 nan 8.240 nan 0.000 0.410 192 T N 0.609 115.087 114.554 -0.127 0.000 2.721 192 T HA -0.181 4.169 4.350 0.000 0.000 0.268 192 T C 1.725 176.223 174.700 -0.336 0.000 1.038 192 T CA 1.497 63.439 62.100 -0.264 0.000 1.145 192 T CB -0.824 67.808 68.868 -0.393 0.000 0.858 192 T HN 0.259 nan 8.240 nan 0.000 0.459 193 F N 1.409 121.304 119.950 -0.091 0.000 2.367 193 F HA 0.294 4.821 4.527 0.000 0.000 0.298 193 F C 2.610 178.420 175.800 0.017 0.000 1.094 193 F CA 0.462 58.399 58.000 -0.106 0.000 1.409 193 F CB -0.412 38.480 39.000 -0.179 0.000 1.064 193 F HN 0.276 nan 8.300 nan 0.000 0.528 194 E N 0.393 120.689 120.200 0.160 0.000 2.031 194 E HA -0.207 4.143 4.350 0.000 0.000 0.193 194 E C 2.058 178.687 176.600 0.049 0.000 0.994 194 E CA 1.471 57.954 56.400 0.138 0.000 0.800 194 E CB -0.095 29.660 29.700 0.092 0.000 0.752 194 E HN 0.462 nan 8.360 nan 0.000 0.447 195 E N 0.279 120.454 120.200 -0.042 0.000 2.219 195 E HA -0.201 4.149 4.350 0.000 0.000 0.198 195 E C 1.547 177.951 176.600 -0.326 0.000 0.998 195 E CA 0.705 57.012 56.400 -0.155 0.000 0.818 195 E CB -0.190 29.430 29.700 -0.133 0.000 0.741 195 E HN 0.340 nan 8.360 nan 0.000 0.477 196 L N 1.182 122.314 121.223 -0.152 0.000 2.688 196 L HA 0.100 4.440 4.340 0.000 0.000 0.234 196 L C -0.296 176.650 176.870 0.125 0.000 1.192 196 L CA -0.207 54.594 54.840 -0.064 0.000 0.984 196 L CB -0.651 41.468 42.059 0.100 0.000 1.232 196 L HN 0.136 nan 8.230 nan 0.000 0.465 197 H N -1.899 117.299 119.070 0.213 0.000 2.756 197 H HA -0.181 4.375 4.556 0.000 0.000 0.315 197 H C -0.513 174.881 175.328 0.110 0.000 1.210 197 H CA 0.569 56.697 56.048 0.133 0.000 1.150 197 H CB -2.066 27.729 29.762 0.055 0.000 1.463 197 H HN 0.182 nan 8.280 nan 0.000 0.427 198 F N 0.405 120.434 119.950 0.132 0.000 2.480 198 F HA 0.304 4.831 4.527 0.000 0.000 0.329 198 F C 0.875 176.726 175.800 0.085 0.000 1.091 198 F CA -0.838 57.219 58.000 0.095 0.000 0.972 198 F CB 1.587 40.658 39.000 0.118 0.000 1.150 198 F HN 0.048 nan 8.300 nan 0.000 0.467 199 E N 3.985 124.285 120.200 0.167 0.000 2.052 199 E HA 0.283 4.633 4.350 0.000 0.000 0.283 199 E C -0.622 176.138 176.600 0.266 0.000 1.071 199 E CA -0.515 56.002 56.400 0.195 0.000 0.851 199 E CB 0.237 30.033 29.700 0.160 0.000 1.066 199 E HN 0.256 nan 8.360 nan 0.000 0.396 200 I N 4.054 124.748 120.570 0.206 0.000 2.779 200 I HA 0.121 4.291 4.170 0.000 0.000 0.285 200 I C 0.383 176.586 176.117 0.144 0.000 1.134 200 I CA 0.064 61.453 61.300 0.148 0.000 1.398 200 I CB 0.482 38.549 38.000 0.112 0.000 1.404 200 I HN 0.547 nan 8.210 nan 0.000 0.587 201 K N 4.318 124.769 120.400 0.085 0.000 3.088 201 K HA 0.345 4.666 4.320 0.000 0.000 0.193 201 K C -2.654 173.993 176.600 0.079 0.000 1.176 201 K CA -1.426 54.922 56.287 0.102 0.000 0.907 201 K CB 1.340 33.920 32.500 0.134 0.000 1.139 201 K HN 0.241 nan 8.250 nan 0.000 0.597 202 P HA 0.194 nan 4.420 nan 0.000 0.272 202 P C -0.949 176.164 177.300 -0.312 0.000 1.230 202 P CA 0.038 63.074 63.100 -0.106 0.000 0.788 202 P CB 0.491 32.138 31.700 -0.090 0.000 0.949 203 H N -0.655 118.278 119.070 -0.228 0.000 3.087 203 H HA 0.353 4.909 4.556 0.000 0.000 0.348 203 H C -0.442 174.714 175.328 -0.287 0.000 1.092 203 H CA -0.391 55.577 56.048 -0.133 0.000 1.285 203 H CB 0.910 30.643 29.762 -0.049 0.000 1.875 203 H HN 0.485 nan 8.280 nan 0.000 0.512 204 H N 1.543 120.663 119.070 0.085 0.000 2.567 204 H HA 0.137 4.693 4.556 0.000 0.000 0.345 204 H C -0.336 175.008 175.328 0.027 0.000 1.169 204 H CA -0.752 55.325 56.048 0.049 0.000 1.227 204 H CB 1.330 31.113 29.762 0.035 0.000 1.607 204 H HN 0.734 nan 8.280 nan 0.000 0.534 205 D N 0.894 121.353 120.400 0.098 0.000 2.916 205 D HA -0.157 4.483 4.640 0.000 0.000 0.211 205 D C -0.358 175.922 176.300 -0.035 0.000 1.260 205 D CA 0.585 54.566 54.000 -0.032 0.000 0.711 205 D CB -1.579 39.202 40.800 -0.031 0.000 0.915 205 D HN 0.344 nan 8.370 nan 0.000 0.391 206 C N 1.148 120.431 119.300 -0.027 0.000 2.369 206 C HA 0.527 4.987 4.460 0.000 0.000 0.358 206 C C 1.538 176.512 174.990 -0.027 0.000 1.274 206 C CA -0.908 58.108 59.018 -0.004 0.000 1.935 206 C CB 0.495 28.243 27.740 0.013 0.000 2.431 206 C HN 0.598 nan 8.230 nan 0.000 0.545 207 T N 0.211 114.763 114.554 -0.003 0.000 2.748 207 T HA 0.181 4.531 4.350 0.000 0.000 0.304 207 T C 1.310 176.043 174.700 0.055 0.000 1.041 207 T CA -0.379 61.731 62.100 0.017 0.000 1.033 207 T CB 0.484 69.373 68.868 0.035 0.000 0.995 207 T HN 0.393 nan 8.240 nan 0.000 0.536 208 V N 1.091 121.064 119.914 0.098 0.000 2.231 208 V HA -0.214 3.906 4.120 0.000 0.000 0.250 208 V C 2.864 179.088 176.094 0.216 0.000 1.058 208 V CA 2.696 65.083 62.300 0.145 0.000 1.022 208 V CB -1.090 30.859 31.823 0.211 0.000 0.640 208 V HN 1.106 nan 8.190 nan 0.000 0.445 209 E N -0.654 119.671 120.200 0.208 0.000 2.068 209 E HA -0.371 3.979 4.350 0.000 0.000 0.207 209 E C 2.232 178.934 176.600 0.170 0.000 1.032 209 E CA 2.391 58.912 56.400 0.202 0.000 0.839 209 E CB -0.222 29.542 29.700 0.107 0.000 0.758 209 E HN 0.667 nan 8.360 nan 0.000 0.457 210 Q N 0.099 119.959 119.800 0.099 0.000 2.077 210 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 210 Q C 2.299 178.325 176.000 0.043 0.000 0.989 210 Q CA 2.320 58.162 55.803 0.066 0.000 0.853 210 Q CB -0.235 28.532 28.738 0.048 0.000 0.907 210 Q HN 0.444 nan 8.270 nan 0.000 0.418 211 I N -0.680 119.897 120.570 0.012 0.000 2.151 211 I HA -0.348 3.822 4.170 0.000 0.000 0.243 211 I C 1.786 177.863 176.117 -0.066 0.000 1.080 211 I CA 1.441 62.698 61.300 -0.073 0.000 1.339 211 I CB -0.369 37.531 38.000 -0.166 0.000 1.039 211 I HN 0.262 nan 8.210 nan 0.000 0.409 212 Y N 0.839 121.160 120.300 0.034 0.000 2.114 212 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 212 Y C 2.631 178.543 175.900 0.021 0.000 1.143 212 Y CA 1.745 59.863 58.100 0.031 0.000 1.135 212 Y CB -0.601 37.868 38.460 0.015 0.000 0.980 212 Y HN 0.138 nan 8.280 nan 0.000 0.499 213 E N 0.205 120.510 120.200 0.175 0.000 2.065 213 E HA -0.250 4.101 4.350 0.000 0.000 0.201 213 E C 2.135 178.772 176.600 0.063 0.000 1.016 213 E CA 2.058 58.511 56.400 0.090 0.000 0.818 213 E CB -0.385 29.353 29.700 0.063 0.000 0.749 213 E HN 0.400 nan 8.360 nan 0.000 0.453 214 I N 0.591 121.184 120.570 0.038 0.000 2.118 214 I HA -0.338 3.832 4.170 0.000 0.000 0.241 214 I C 2.381 178.612 176.117 0.191 0.000 1.070 214 I CA 1.198 62.513 61.300 0.025 0.000 1.327 214 I CB -0.479 37.423 38.000 -0.164 0.000 1.034 214 I HN 0.190 nan 8.210 nan 0.000 0.405 215 L N 0.608 121.947 121.223 0.193 0.000 2.046 215 L HA -0.219 4.121 4.340 0.000 0.000 0.208 215 L C 2.637 179.613 176.870 0.177 0.000 1.077 215 L CA 1.296 56.347 54.840 0.351 0.000 0.747 215 L CB -0.676 41.582 42.059 0.331 0.000 0.896 215 L HN 0.207 nan 8.230 nan 0.000 0.432 216 K N 1.170 121.615 120.400 0.075 0.000 2.113 216 K HA -0.202 4.118 4.320 0.000 0.000 0.208 216 K C 1.779 178.350 176.600 -0.048 0.000 1.047 216 K CA 1.656 57.931 56.287 -0.019 0.000 0.928 216 K CB -0.360 32.145 32.500 0.007 0.000 0.716 216 K HN 0.227 nan 8.250 nan 0.000 0.446 217 I N -0.400 120.155 120.570 -0.026 0.000 2.072 217 I HA -0.300 3.870 4.170 0.000 0.000 0.235 217 I C 1.827 177.813 176.117 -0.219 0.000 1.058 217 I CA 1.675 62.877 61.300 -0.162 0.000 1.320 217 I CB -0.475 37.363 38.000 -0.271 0.000 1.047 217 I HN 0.149 nan 8.210 nan 0.000 0.397 218 Y N 0.679 120.993 120.300 0.023 0.000 2.465 218 Y HA -0.259 4.291 4.550 0.000 0.000 0.289 218 Y C 2.670 178.644 175.900 0.123 0.000 1.150 218 Y CA 1.154 59.312 58.100 0.096 0.000 1.293 218 Y CB -0.445 38.157 38.460 0.235 0.000 0.977 218 Y HN 0.304 nan 8.280 nan 0.000 0.556 219 Q N 0.401 120.201 119.800 0.001 0.000 2.049 219 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 219 Q C 1.881 177.807 176.000 -0.123 0.000 0.971 219 Q CA 1.298 56.928 55.803 -0.289 0.000 0.833 219 Q CB -0.192 28.263 28.738 -0.472 0.000 0.896 219 Q HN 0.533 nan 8.270 nan 0.000 0.434 220 L N 0.283 121.445 121.223 -0.101 0.000 2.492 220 L HA 0.060 4.400 4.340 0.000 0.000 0.223 220 L C 1.541 178.374 176.870 -0.063 0.000 1.132 220 L CA -0.211 54.581 54.840 -0.079 0.000 0.850 220 L CB -0.109 41.897 42.059 -0.089 0.000 0.966 220 L HN 0.228 nan 8.230 nan 0.000 0.454 221 M N -0.065 119.490 119.600 -0.074 0.000 2.131 221 M HA -0.034 4.446 4.480 0.000 0.000 0.283 221 M C 0.195 176.462 176.300 -0.056 0.000 1.225 221 M CA 0.865 56.085 55.300 -0.134 0.000 1.153 221 M CB 0.316 32.739 32.600 -0.296 0.000 1.380 221 M HN -0.021 nan 8.290 nan 0.000 0.458 225 S N 1.051 116.801 115.700 0.083 0.000 2.387 225 S HA -0.115 4.355 4.470 0.000 0.000 0.230 225 S C 1.623 176.237 174.600 0.024 0.000 1.035 225 S CA 1.257 59.485 58.200 0.047 0.000 1.014 225 S CB -0.012 63.203 63.200 0.026 0.000 0.836 225 S HN 0.458 nan 8.310 nan 0.000 0.466 226 N N 0.395 119.097 118.700 0.002 0.000 2.251 226 N HA 0.192 4.932 4.740 0.000 0.000 0.217 226 N C -0.607 174.874 175.510 -0.047 0.000 1.124 226 N CA 0.233 53.270 53.050 -0.022 0.000 0.843 226 N CB 0.219 38.686 38.487 -0.033 0.000 1.024 226 N HN 0.310 nan 8.380 nan 0.000 0.501 227 M N 0.190 119.776 119.600 -0.022 0.000 2.404 227 M HA 0.261 4.741 4.480 0.000 0.000 0.338 227 M C 0.536 176.820 176.300 -0.026 0.000 1.150 227 M CA -0.515 54.755 55.300 -0.049 0.000 1.016 227 M CB 1.610 34.231 32.600 0.035 0.000 1.672 227 M HN -0.193 nan 8.290 nan 0.000 0.448 228 D N 0.233 120.591 120.400 -0.070 0.000 2.389 228 D HA 0.167 4.807 4.640 0.000 0.000 0.206 228 D C 0.000 176.282 176.300 -0.031 0.000 1.055 228 D CA 0.489 54.467 54.000 -0.037 0.000 0.856 228 D CB 0.948 41.730 40.800 -0.031 0.000 0.957 228 D HN 0.583 nan 8.370 nan 0.000 0.509 229 C N -0.537 118.743 119.300 -0.033 0.000 3.295 229 C HA 0.690 5.150 4.460 0.000 0.000 0.341 229 C C -2.157 172.928 174.990 0.158 0.000 1.418 229 C CA -0.898 58.147 59.018 0.045 0.000 1.240 229 C CB 1.040 28.883 27.740 0.172 0.000 1.562 229 C HN 0.065 nan 8.230 nan 0.000 0.457 230 F N 3.136 123.065 119.950 -0.035 0.000 2.630 230 F HA 0.761 5.288 4.527 0.000 0.000 0.325 230 F C -1.283 174.355 175.800 -0.270 0.000 1.184 230 F CA -0.787 57.153 58.000 -0.100 0.000 1.011 230 F CB 0.872 39.717 39.000 -0.258 0.000 1.268 230 F HN 0.540 nan 8.300 nan 0.000 0.480 231 I N 5.826 125.839 120.570 -0.928 0.000 2.474 231 I HA 0.472 4.643 4.170 0.000 0.000 0.294 231 I C -1.039 174.212 176.117 -1.445 0.000 1.005 231 I CA -0.979 59.650 61.300 -1.117 0.000 1.113 231 I CB 1.890 39.278 38.000 -1.021 0.000 1.289 231 I HN 0.742 nan 8.210 nan 0.000 0.436 232 C N 6.678 125.141 119.300 -1.396 0.000 2.432 232 C HA 0.662 5.122 4.460 0.000 0.000 0.334 232 C C -0.315 174.273 174.990 -0.670 0.000 1.155 232 C CA -0.436 57.893 59.018 -1.148 0.000 1.335 232 C CB -0.492 26.359 27.740 -1.482 0.000 1.964 232 C HN 0.907 nan 8.230 nan 0.000 0.444 233 C N 6.315 125.377 119.300 -0.397 0.000 2.351 233 C HA 0.712 5.172 4.460 0.000 0.000 0.326 233 C C -0.225 174.705 174.990 -0.100 0.000 1.272 233 C CA -0.570 58.357 59.018 -0.151 0.000 1.650 233 C CB -0.038 27.659 27.740 -0.073 0.000 2.257 233 C HN 0.810 nan 8.230 nan 0.000 0.505 234 I N 3.464 124.021 120.570 -0.021 0.000 2.447 234 I HA 0.438 4.608 4.170 0.000 0.000 0.287 234 I C -0.770 175.360 176.117 0.021 0.000 1.023 234 I CA -0.291 61.006 61.300 -0.005 0.000 1.083 234 I CB 1.170 39.181 38.000 0.018 0.000 1.245 234 I HN 0.460 nan 8.210 nan 0.000 0.434 235 L N 5.663 126.893 121.223 0.012 0.000 2.319 235 L HA 0.773 5.113 4.340 0.000 0.000 0.281 235 L C -0.105 176.789 176.870 0.039 0.000 1.005 235 L CA -0.233 54.615 54.840 0.013 0.000 0.828 235 L CB 1.472 43.524 42.059 -0.011 0.000 1.227 235 L HN 0.647 nan 8.230 nan 0.000 0.415 236 S N 0.267 115.995 115.700 0.046 0.000 2.656 236 S HA 0.432 4.902 4.470 0.000 0.000 0.265 236 S C -1.248 173.371 174.600 0.031 0.000 1.132 236 S CA -0.726 57.533 58.200 0.099 0.000 0.819 236 S CB 1.081 64.427 63.200 0.243 0.000 1.119 236 S HN 0.625 nan 8.310 nan 0.000 0.476 237 H N 0.032 119.130 119.070 0.048 0.000 2.546 237 H HA 0.694 5.250 4.556 0.000 0.000 0.365 237 H C 0.742 176.213 175.328 0.238 0.000 1.220 237 H CA 0.770 56.808 56.048 -0.016 0.000 1.386 237 H CB 0.960 30.562 29.762 -0.267 0.000 1.510 237 H HN 0.916 nan 8.280 nan 0.000 0.591 238 G N -0.283 108.748 108.800 0.383 0.000 2.682 238 G HA2 0.397 4.357 3.960 0.000 0.000 0.303 238 G HA3 0.397 4.357 3.960 0.000 0.000 0.303 238 G C -1.419 173.589 174.900 0.179 0.000 1.341 238 G CA -0.325 44.923 45.100 0.248 0.000 0.784 238 G HN 0.547 nan 8.290 nan 0.000 0.497 239 D N -1.051 119.361 120.400 0.020 0.000 2.692 239 D HA 0.235 4.875 4.640 0.000 0.000 0.290 239 D C -0.663 175.621 176.300 -0.026 0.000 1.281 239 D CA -0.654 53.355 54.000 0.015 0.000 0.804 239 D CB 1.493 42.315 40.800 0.037 0.000 1.331 239 D HN 0.377 nan 8.370 nan 0.000 0.432 240 K N 0.848 121.239 120.400 -0.015 0.000 2.325 240 K HA 0.181 4.501 4.320 0.000 0.000 0.258 240 K C 0.907 177.490 176.600 -0.028 0.000 1.250 240 K CA 1.286 57.562 56.287 -0.019 0.000 1.260 240 K CB -0.779 31.713 32.500 -0.013 0.000 0.785 240 K HN 0.681 nan 8.250 nan 0.000 0.501 241 G N 2.339 111.126 108.800 -0.021 0.000 2.166 241 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 241 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 241 G C 0.041 174.927 174.900 -0.023 0.000 0.986 241 G CA 0.796 45.886 45.100 -0.016 0.000 0.683 241 G HN 0.724 nan 8.290 nan 0.000 0.527 242 I N -2.295 118.241 120.570 -0.056 0.000 2.827 242 I HA 0.820 4.990 4.170 0.000 0.000 0.298 242 I C -0.247 175.792 176.117 -0.131 0.000 1.235 242 I CA -2.330 58.913 61.300 -0.095 0.000 1.021 242 I CB 1.525 39.434 38.000 -0.152 0.000 1.259 242 I HN 0.276 nan 8.210 nan 0.000 0.427 243 I N 1.798 122.307 120.570 -0.102 0.000 2.947 243 I HA 0.631 4.801 4.170 0.000 0.000 0.314 243 I C -1.209 174.858 176.117 -0.083 0.000 1.028 243 I CA -0.724 60.554 61.300 -0.037 0.000 1.077 243 I CB 1.011 39.031 38.000 0.034 0.000 1.274 243 I HN 0.524 nan 8.210 nan 0.000 0.485 244 Y N 1.337 121.726 120.300 0.149 0.000 2.360 244 Y HA 0.680 5.230 4.550 0.000 0.000 0.337 244 Y C 0.922 176.947 175.900 0.209 0.000 1.039 244 Y CA -0.302 57.920 58.100 0.203 0.000 1.109 244 Y CB 1.759 40.396 38.460 0.295 0.000 1.201 244 Y HN 0.855 nan 8.280 nan 0.000 0.458 245 G N 0.440 109.438 108.800 0.330 0.000 2.653 245 G HA2 0.091 4.051 3.960 0.000 0.000 0.265 245 G HA3 0.091 4.051 3.960 0.000 0.000 0.265 245 G C 0.848 175.802 174.900 0.091 0.000 1.237 245 G CA -0.300 44.896 45.100 0.160 0.000 0.946 245 G HN 0.631 nan 8.290 nan 0.000 0.522 246 T N -0.568 113.887 114.554 -0.164 0.000 3.072 246 T HA -0.055 4.295 4.350 0.000 0.000 0.266 246 T C 1.532 176.106 174.700 -0.211 0.000 1.127 246 T CA 1.509 63.288 62.100 -0.534 0.000 1.107 246 T CB -0.275 68.295 68.868 -0.497 0.000 0.910 246 T HN 0.620 nan 8.240 nan 0.000 0.513 247 D N -0.249 120.138 120.400 -0.022 0.000 2.339 247 D HA 0.338 4.978 4.640 0.000 0.000 0.217 247 D C 1.132 177.500 176.300 0.113 0.000 1.050 247 D CA 0.419 54.445 54.000 0.043 0.000 0.856 247 D CB -0.515 40.317 40.800 0.053 0.000 0.922 247 D HN 0.457 nan 8.370 nan 0.000 0.518 255 E N 0.628 120.895 120.200 0.112 0.000 2.191 255 E HA 0.757 5.107 4.350 0.000 0.000 0.278 255 E C -0.829 175.793 176.600 0.036 0.000 0.972 255 E CA -0.748 55.621 56.400 -0.052 0.000 0.804 255 E CB 1.714 31.350 29.700 -0.107 0.000 1.110 255 E HN 0.487 nan 8.360 nan 0.000 0.394 256 A N 4.354 127.166 122.820 -0.012 0.000 2.410 256 A HA 0.453 4.774 4.320 0.000 0.000 0.289 256 A C -2.588 175.004 177.584 0.013 0.000 1.200 256 A CA -1.732 50.337 52.037 0.053 0.000 0.751 256 A CB 0.723 19.699 19.000 -0.041 0.000 1.161 256 A HN 0.301 nan 8.150 nan 0.000 0.459 257 P HA 0.113 nan 4.420 nan 0.000 0.267 257 P C 1.106 178.435 177.300 0.048 0.000 1.209 257 P CA -0.051 63.082 63.100 0.056 0.000 0.763 257 P CB 0.435 32.201 31.700 0.109 0.000 0.816 258 I N 2.060 122.643 120.570 0.023 0.000 2.248 258 I HA -0.332 3.838 4.170 0.000 0.000 0.248 258 I C 2.015 178.125 176.117 -0.011 0.000 1.107 258 I CA 1.843 63.139 61.300 -0.007 0.000 1.373 258 I CB -0.631 37.364 38.000 -0.008 0.000 1.055 258 I HN 0.408 nan 8.210 nan 0.000 0.418 259 Y N 2.280 122.538 120.300 -0.069 0.000 2.128 259 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 259 Y C 2.569 178.447 175.900 -0.036 0.000 1.154 259 Y CA 1.647 59.706 58.100 -0.070 0.000 1.149 259 Y CB -0.249 38.186 38.460 -0.042 0.000 0.976 259 Y HN 0.120 nan 8.280 nan 0.000 0.505 260 E N 0.462 120.645 120.200 -0.029 0.000 2.097 260 E HA -0.219 4.131 4.350 0.000 0.000 0.196 260 E C 2.274 178.850 176.600 -0.041 0.000 1.000 260 E CA 1.706 58.090 56.400 -0.025 0.000 0.804 260 E CB -0.549 29.267 29.700 0.194 0.000 0.740 260 E HN 0.555 nan 8.360 nan 0.000 0.454 261 L N 0.532 121.723 121.223 -0.054 0.000 1.961 261 L HA -0.151 4.189 4.340 0.000 0.000 0.209 261 L C 2.807 179.685 176.870 0.013 0.000 1.075 261 L CA 1.887 56.729 54.840 0.004 0.000 0.749 261 L CB -1.654 40.405 42.059 -0.000 0.000 0.890 261 L HN 0.160 nan 8.230 nan 0.000 0.433 262 T N -1.623 112.718 114.554 -0.355 0.000 2.685 262 T HA -0.240 4.110 4.350 0.000 0.000 0.268 262 T C 1.954 176.524 174.700 -0.218 0.000 1.034 262 T CA 1.680 63.352 62.100 -0.714 0.000 1.149 262 T CB -0.931 67.401 68.868 -0.894 0.000 0.860 262 T HN 0.482 nan 8.240 nan 0.000 0.449 263 S N 1.249 116.750 115.700 -0.331 0.000 2.500 263 S HA -0.120 4.350 4.470 0.000 0.000 0.239 263 S C 1.998 176.520 174.600 -0.131 0.000 0.989 263 S CA 0.445 58.457 58.200 -0.314 0.000 0.951 263 S CB -0.556 62.239 63.200 -0.674 0.000 0.759 263 S HN 0.331 nan 8.310 nan 0.000 0.523 264 Q N 0.360 120.133 119.800 -0.045 0.000 2.291 264 Q HA 0.105 4.445 4.340 0.000 0.000 0.206 264 Q C 0.210 175.934 176.000 -0.459 0.000 0.976 264 Q CA 0.905 56.569 55.803 -0.232 0.000 0.875 264 Q CB -0.453 28.110 28.738 -0.292 0.000 0.927 264 Q HN 0.799 nan 8.270 nan 0.000 0.450 265 F N 0.195 120.156 119.950 0.019 0.000 2.850 265 F HA 0.149 4.676 4.527 0.000 0.000 0.306 265 F C 1.270 177.064 175.800 -0.010 0.000 1.162 265 F CA -0.597 57.411 58.000 0.013 0.000 1.327 265 F CB -0.375 38.689 39.000 0.106 0.000 0.953 265 F HN -0.171 nan 8.300 nan 0.000 0.507 266 T N -2.281 112.315 114.554 0.070 0.000 2.895 266 T HA 0.200 4.550 4.350 0.000 0.000 0.386 266 T C 1.787 176.508 174.700 0.035 0.000 1.112 266 T CA 0.291 62.417 62.100 0.044 0.000 1.070 266 T CB 0.128 68.998 68.868 0.004 0.000 1.319 266 T HN 0.240 nan 8.240 nan 0.000 0.519 267 G N -0.675 108.140 108.800 0.025 0.000 2.441 267 G HA2 0.100 4.060 3.960 0.000 0.000 0.212 267 G HA3 0.100 4.060 3.960 0.000 0.000 0.212 267 G C 1.647 176.550 174.900 0.006 0.000 1.164 267 G CA 0.167 45.279 45.100 0.021 0.000 0.811 267 G HN 0.612 nan 8.290 nan 0.000 0.535 268 L N 0.207 121.430 121.223 -0.000 0.000 2.056 268 L HA -0.003 4.337 4.340 0.000 0.000 0.207 268 L C 2.676 179.530 176.870 -0.026 0.000 1.078 268 L CA 1.038 55.873 54.840 -0.010 0.000 0.749 268 L CB -0.325 41.729 42.059 -0.009 0.000 0.901 268 L HN 0.138 nan 8.230 nan 0.000 0.433 269 K N -0.923 119.452 120.400 -0.041 0.000 2.504 269 K HA -0.033 4.287 4.320 0.000 0.000 0.195 269 K C 0.301 176.847 176.600 -0.091 0.000 1.036 269 K CA 0.329 56.568 56.287 -0.080 0.000 0.984 269 K CB 0.102 32.532 32.500 -0.117 0.000 0.788 269 K HN 0.287 nan 8.250 nan 0.000 0.488 270 C N 0.674 119.947 119.300 -0.046 0.000 2.890 270 C HA 0.232 4.692 4.460 0.000 0.000 0.264 270 C C -2.234 172.758 174.990 0.004 0.000 0.934 270 C CA -1.311 57.690 59.018 -0.029 0.000 1.016 270 C CB 0.189 27.905 27.740 -0.040 0.000 1.704 270 C HN 0.122 nan 8.230 nan 0.000 0.671 271 P HA -0.143 nan 4.420 nan 0.000 0.217 271 P C 1.665 178.983 177.300 0.031 0.000 1.151 271 P CA 2.016 65.126 63.100 0.017 0.000 0.849 271 P CB 0.136 31.844 31.700 0.013 0.000 0.787 272 S N -1.076 114.655 115.700 0.051 0.000 2.462 272 S HA -0.124 4.346 4.470 0.000 0.000 0.243 272 S C 1.576 176.218 174.600 0.072 0.000 1.003 272 S CA 1.046 59.296 58.200 0.083 0.000 0.970 272 S CB -0.960 62.334 63.200 0.156 0.000 0.762 272 S HN 0.191 nan 8.310 nan 0.000 0.510 273 L N 0.462 121.697 121.223 0.020 0.000 2.766 273 L HA 0.383 4.723 4.340 0.000 0.000 0.242 273 L C 0.988 177.859 176.870 0.001 0.000 1.136 273 L CA -0.366 54.458 54.840 -0.026 0.000 0.933 273 L CB -0.142 41.843 42.059 -0.122 0.000 1.241 273 L HN 0.218 nan 8.230 nan 0.000 0.522 274 A N 0.200 123.032 122.820 0.020 0.000 2.587 274 A HA 0.307 4.627 4.320 0.000 0.000 0.235 274 A C 1.551 179.159 177.584 0.039 0.000 1.044 274 A CA 0.872 52.928 52.037 0.031 0.000 0.754 274 A CB -0.362 18.657 19.000 0.032 0.000 0.968 274 A HN 0.636 nan 8.150 nan 0.000 0.509 275 G N 1.572 110.407 108.800 0.057 0.000 2.175 275 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 275 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 275 G C 0.179 175.125 174.900 0.076 0.000 0.979 275 G CA 1.151 46.309 45.100 0.096 0.000 0.663 275 G HN 0.941 nan 8.290 nan 0.000 0.533 276 K N 1.064 121.454 120.400 -0.017 0.000 2.207 276 K HA 0.507 4.827 4.320 0.000 0.000 0.255 276 K C -2.571 173.872 176.600 -0.261 0.000 0.941 276 K CA -2.233 53.976 56.287 -0.129 0.000 0.825 276 K CB 2.377 34.840 32.500 -0.062 0.000 1.119 276 K HN -0.035 nan 8.250 nan 0.000 0.430 277 P HA -0.032 nan 4.420 nan 0.000 0.263 277 P C -1.255 175.939 177.300 -0.177 0.000 1.195 277 P CA 0.136 62.944 63.100 -0.487 0.000 0.762 277 P CB 0.333 31.676 31.700 -0.595 0.000 0.799 278 K N 2.568 122.913 120.400 -0.091 0.000 2.449 278 K HA 0.450 4.771 4.320 0.000 0.000 0.257 278 K C -0.602 175.968 176.600 -0.050 0.000 0.989 278 K CA -0.903 55.380 56.287 -0.006 0.000 0.916 278 K CB 1.641 34.231 32.500 0.150 0.000 1.136 278 K HN 0.168 nan 8.250 nan 0.000 0.439 279 V N 3.682 123.418 119.914 -0.297 0.000 2.532 279 V HA 0.496 4.616 4.120 0.000 0.000 0.295 279 V C -0.719 174.954 176.094 -0.701 0.000 1.041 279 V CA -0.632 61.402 62.300 -0.443 0.000 0.926 279 V CB 0.695 32.157 31.823 -0.601 0.000 0.992 279 V HN 0.517 nan 8.190 nan 0.000 0.457 280 F N 3.691 123.216 119.950 -0.709 0.000 2.557 280 F HA 0.650 5.177 4.527 0.000 0.000 0.316 280 F C -0.726 174.700 175.800 -0.623 0.000 1.141 280 F CA -0.645 57.008 58.000 -0.579 0.000 0.922 280 F CB 1.871 40.677 39.000 -0.323 0.000 1.194 280 F HN 0.253 nan 8.300 nan 0.000 0.443 281 F N 4.622 124.552 119.950 -0.034 0.000 2.403 281 F HA 0.566 5.093 4.527 0.000 0.000 0.355 281 F C -0.563 175.232 175.800 -0.008 0.000 1.119 281 F CA -1.142 56.843 58.000 -0.024 0.000 1.007 281 F CB 1.125 40.084 39.000 -0.067 0.000 1.194 281 F HN 0.091 nan 8.300 nan 0.000 0.443 282 I N 2.857 123.543 120.570 0.193 0.000 2.412 282 I HA 0.376 4.546 4.170 0.000 0.000 0.296 282 I C -0.344 175.831 176.117 0.096 0.000 0.987 282 I CA -0.649 60.721 61.300 0.117 0.000 1.180 282 I CB 1.735 39.786 38.000 0.086 0.000 1.340 282 I HN 0.419 nan 8.210 nan 0.000 0.455 283 Q N 5.984 125.824 119.800 0.067 0.000 2.674 283 Q HA 0.830 5.170 4.340 0.000 0.000 0.249 283 Q C -1.466 174.556 176.000 0.038 0.000 1.011 283 Q CA -0.305 55.523 55.803 0.042 0.000 0.734 283 Q CB 1.136 29.888 28.738 0.023 0.000 1.201 283 Q HN 0.786 nan 8.270 nan 0.000 0.498 284 A N 1.094 123.941 122.820 0.045 0.000 2.701 284 A HA 0.852 5.172 4.320 0.000 0.000 0.290 284 A C -0.986 176.627 177.584 0.047 0.000 1.267 284 A CA -0.582 51.493 52.037 0.063 0.000 0.709 284 A CB 0.808 19.860 19.000 0.086 0.000 1.352 284 A HN 0.599 nan 8.150 nan 0.000 0.519 285 C N -0.640 118.696 119.300 0.060 0.000 2.470 285 C HA 0.673 5.133 4.460 0.000 0.000 0.341 285 C C 0.516 175.517 174.990 0.018 0.000 1.190 285 C CA -0.283 58.744 59.018 0.015 0.000 1.904 285 C CB 1.513 29.247 27.740 -0.009 0.000 2.354 285 C HN 0.756 nan 8.230 nan 0.000 0.509 286 Q N 0.771 120.566 119.800 -0.008 0.000 2.159 286 Q HA 0.353 4.693 4.340 0.000 0.000 0.217 286 Q C 0.385 176.378 176.000 -0.012 0.000 0.818 286 Q CA 0.206 56.005 55.803 -0.006 0.000 1.008 286 Q CB 1.154 29.887 28.738 -0.009 0.000 1.148 286 Q HN 1.091 nan 8.270 nan 0.000 0.491 287 G N 1.220 110.008 108.800 -0.021 0.000 2.327 287 G HA2 0.091 4.051 3.960 0.000 0.000 0.291 287 G HA3 0.091 4.051 3.960 0.000 0.000 0.291 287 G C -1.473 173.392 174.900 -0.058 0.000 1.290 287 G CA -0.263 44.823 45.100 -0.023 0.000 0.857 287 G HN 0.094 nan 8.290 nan 0.000 0.520 288 D N -0.466 119.901 120.400 -0.054 0.000 2.501 288 D HA 0.235 4.875 4.640 0.000 0.000 0.226 288 D C 0.341 176.587 176.300 -0.090 0.000 1.198 288 D CA -0.474 53.473 54.000 -0.087 0.000 0.830 288 D CB -0.105 40.675 40.800 -0.033 0.000 1.014 288 D HN 0.175 nan 8.370 nan 0.000 0.496 289 N N 0.065 118.714 118.700 -0.085 0.000 2.408 289 N HA 0.323 5.063 4.740 0.000 0.000 0.260 289 N C -1.131 174.296 175.510 -0.138 0.000 1.242 289 N CA -0.107 52.937 53.050 -0.011 0.000 0.959 289 N CB 0.390 38.883 38.487 0.010 0.000 1.201 289 N HN 0.049 nan 8.380 nan 0.000 0.511 290 Y N -0.054 120.243 120.300 -0.005 0.000 2.350 290 Y HA 0.219 4.769 4.550 0.000 0.000 0.338 290 Y C -0.076 175.823 175.900 -0.003 0.000 0.961 290 Y CA -0.838 57.259 58.100 -0.005 0.000 1.100 290 Y CB 1.555 40.011 38.460 -0.006 0.000 1.179 290 Y HN 0.339 nan 8.280 nan 0.000 0.454 291 Q N 3.788 123.648 119.800 0.100 0.000 2.301 291 Q HA 0.061 4.401 4.340 0.000 0.000 0.262 291 Q C -0.361 175.687 176.000 0.080 0.000 1.168 291 Q CA 0.091 55.933 55.803 0.066 0.000 0.908 291 Q CB 0.166 28.924 28.738 0.034 0.000 1.348 291 Q HN 0.515 nan 8.270 nan 0.000 0.441 292 K N 2.172 122.613 120.400 0.069 0.000 2.382 292 K HA 0.375 4.695 4.320 0.000 0.000 0.275 292 K C -0.055 176.566 176.600 0.034 0.000 1.009 292 K CA 0.294 56.611 56.287 0.050 0.000 0.970 292 K CB 0.469 32.991 32.500 0.036 0.000 0.934 292 K HN 0.735 nan 8.250 nan 0.000 0.479 293 G N 3.579 112.396 108.800 0.027 0.000 2.434 293 G HA2 0.546 4.506 3.960 0.000 0.000 0.330 293 G HA3 0.546 4.506 3.960 0.000 0.000 0.330 293 G C -0.713 174.194 174.900 0.013 0.000 1.155 293 G CA -0.799 44.313 45.100 0.020 0.000 0.917 293 G HN 0.691 nan 8.290 nan 0.000 0.493 294 I N -0.403 120.173 120.570 0.010 0.000 2.689 294 I HA 0.660 4.830 4.170 0.000 0.000 0.299 294 I C -2.442 173.679 176.117 0.006 0.000 1.059 294 I CA -2.216 59.088 61.300 0.007 0.000 1.055 294 I CB 1.361 39.366 38.000 0.007 0.000 1.243 294 I HN 0.280 nan 8.210 nan 0.000 0.425 295 P HA 0.547 nan 4.420 nan 0.000 0.276 295 P C -0.005 177.296 177.300 0.003 0.000 1.252 295 P CA -0.368 62.734 63.100 0.003 0.000 0.802 295 P CB 2.533 34.234 31.700 0.002 0.000 1.035 296 V N -1.103 118.812 119.914 0.002 0.000 4.177 296 V HA 0.050 4.170 4.120 0.000 0.000 0.162 296 V C -0.883 175.212 176.094 0.001 0.000 1.439 296 V CA 0.791 63.092 62.300 0.002 0.000 0.986 296 V CB -0.974 30.850 31.823 0.003 0.000 1.049 296 V HN 0.668 nan 8.190 nan 0.000 0.594 297 E N 2.025 122.226 120.200 0.001 0.000 2.369 297 E HA -0.161 4.189 4.350 0.000 0.000 0.165 297 E C 0.302 176.902 176.600 0.001 0.000 1.622 297 E CA 1.149 57.550 56.400 0.001 0.000 0.660 297 E CB -1.314 28.386 29.700 0.000 0.000 1.085 297 E HN 1.024 nan 8.360 nan 0.000 0.346 298 T N -1.308 113.246 114.554 0.001 0.000 2.818 298 T HA 0.201 4.551 4.350 0.000 0.000 0.177 298 T C 0.430 175.130 174.700 0.000 0.000 0.760 298 T CA -0.017 62.083 62.100 0.001 0.000 1.490 298 T CB -0.317 68.552 68.868 0.001 0.000 2.555 298 T HN 0.325 nan 8.240 nan 0.000 0.410 299 D N 0.000 120.400 120.400 0.000 0.000 6.856 299 D HA 0.000 4.640 4.640 0.000 0.000 0.175 299 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 299 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683