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 3h16_1_B DATA FIRST_RESID 163 DATA SEQUENCE APPHDIFISH AWEDKADFVE ALAHTLRAAG AEVWYDDFSL RPGDSLRRSI DATA SEQUENCE DKGLGSSRFG IVVLSTHFFK KEWPQKELDG LFQLESSGRS RILPIWHKVS DATA SEQUENCE KDEVASFSPT MADKLAFNTS TKSVDEIVAD LMAIIRD 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 163 A HA 0.000 nan 4.320 nan 0.000 0.244 163 A C 0.000 177.557 177.584 -0.046 0.000 1.274 163 A CA 0.000 52.014 52.037 -0.037 0.000 0.836 163 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 164 P HA 0.328 nan 4.420 nan 0.000 0.276 164 P C -2.071 175.174 177.300 -0.092 0.000 1.235 164 P CA -1.004 62.073 63.100 -0.038 0.000 0.772 164 P CB 0.985 32.678 31.700 -0.012 0.000 0.871 165 P HA -0.083 nan 4.420 nan 0.000 0.229 165 P C -0.315 176.644 177.300 -0.569 0.000 1.160 165 P CA 1.076 63.961 63.100 -0.359 0.000 0.777 165 P CB 0.306 31.744 31.700 -0.437 0.000 0.814 166 H N -1.260 117.687 119.070 -0.206 0.000 2.622 166 H HA 0.264 4.820 4.556 -0.001 0.000 0.363 166 H C 0.798 176.124 175.328 -0.004 0.000 1.151 166 H CA -0.622 55.317 56.048 -0.182 0.000 1.184 166 H CB 1.653 31.163 29.762 -0.420 0.000 1.643 166 H HN -0.257 nan 8.280 nan 0.000 0.531 167 D N 1.130 121.635 120.400 0.174 0.000 2.259 167 D HA 0.120 4.760 4.640 -0.001 0.000 0.216 167 D C 0.133 176.582 176.300 0.247 0.000 0.961 167 D CA 1.211 55.309 54.000 0.163 0.000 0.878 167 D CB 1.006 41.886 40.800 0.133 0.000 1.009 167 D HN 0.326 nan 8.370 nan 0.000 0.490 168 I N 0.584 121.330 120.570 0.294 0.000 2.656 168 I HA 0.231 4.401 4.170 -0.001 0.000 0.292 168 I C -1.202 175.138 176.117 0.373 0.000 1.144 168 I CA -1.108 60.349 61.300 0.262 0.000 1.038 168 I CB 2.386 40.460 38.000 0.123 0.000 1.244 168 I HN -0.222 nan 8.210 nan 0.000 0.420 169 F N 5.324 125.320 119.950 0.075 0.000 2.508 169 F HA 0.786 5.312 4.527 -0.000 0.000 0.325 169 F C -0.974 174.650 175.800 -0.293 0.000 1.090 169 F CA -1.031 56.789 58.000 -0.300 0.000 0.945 169 F CB 1.016 39.414 39.000 -1.003 0.000 1.156 169 F HN 0.140 nan 8.300 nan 0.000 0.463 170 I N 3.234 123.708 120.570 -0.160 0.000 2.388 170 I HA 0.195 4.364 4.170 -0.001 0.000 0.281 170 I C 0.083 176.295 176.117 0.158 0.000 1.046 170 I CA -0.602 60.635 61.300 -0.106 0.000 1.187 170 I CB 1.193 39.139 38.000 -0.090 0.000 1.351 170 I HN 0.775 nan 8.210 nan 0.000 0.472 171 S N 7.155 122.892 115.700 0.061 0.000 2.531 171 S HA 0.287 4.756 4.470 -0.001 0.000 0.279 171 S C -0.454 174.303 174.600 0.261 0.000 1.305 171 S CA -0.048 58.286 58.200 0.223 0.000 1.058 171 S CB -0.005 63.290 63.200 0.158 0.000 0.899 171 S HN 0.756 nan 8.310 nan 0.000 0.493 172 H N 0.582 119.792 119.070 0.233 0.000 2.987 172 H HA 0.543 5.098 4.556 -0.001 0.000 0.316 172 H C -1.094 174.452 175.328 0.363 0.000 1.380 172 H CA -0.838 55.354 56.048 0.241 0.000 1.160 172 H CB 0.794 30.659 29.762 0.172 0.000 1.865 172 H HN 0.654 nan 8.280 nan 0.000 0.521 173 A N 2.264 125.299 122.820 0.359 0.000 2.409 173 A HA 0.187 4.506 4.320 -0.001 0.000 0.262 173 A C 1.469 179.143 177.584 0.150 0.000 1.113 173 A CA -0.290 51.890 52.037 0.239 0.000 0.790 173 A CB -0.248 18.867 19.000 0.192 0.000 1.046 173 A HN 0.870 nan 8.150 nan 0.000 0.496 174 W N 2.806 124.157 121.300 0.084 0.000 2.290 174 W HA -0.303 4.356 4.660 -0.001 0.000 0.311 174 W C 0.531 177.113 176.519 0.104 0.000 1.238 174 W CA 1.901 59.311 57.345 0.108 0.000 1.255 174 W CB -0.802 28.687 29.460 0.047 0.000 1.145 174 W HN 0.813 nan 8.180 nan 0.000 0.506 175 E N 0.685 120.213 120.200 -1.121 0.000 2.209 175 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 175 E C 1.466 177.754 176.600 -0.519 0.000 0.993 175 E CA 1.909 57.536 56.400 -1.287 0.000 0.819 175 E CB -0.463 28.179 29.700 -1.764 0.000 0.745 175 E HN 0.277 nan 8.360 nan 0.000 0.477 176 D N -0.323 119.971 120.400 -0.177 0.000 2.339 176 D HA -0.023 4.616 4.640 -0.001 0.000 0.217 176 D C 1.450 177.814 176.300 0.107 0.000 1.050 176 D CA 0.186 54.208 54.000 0.036 0.000 0.856 176 D CB 0.164 41.052 40.800 0.147 0.000 0.922 176 D HN 0.144 nan 8.370 nan 0.000 0.518 177 K N 1.562 122.081 120.400 0.197 0.000 1.985 177 K HA -0.143 4.176 4.320 -0.001 0.000 0.210 177 K C 2.013 178.670 176.600 0.095 0.000 1.047 177 K CA 1.314 57.682 56.287 0.135 0.000 0.932 177 K CB 0.004 32.748 32.500 0.406 0.000 0.716 177 K HN -0.054 nan 8.250 nan 0.000 0.439 178 A N 2.576 125.477 122.820 0.135 0.000 1.863 178 A HA -0.310 4.009 4.320 -0.001 0.000 0.218 178 A C 1.907 179.525 177.584 0.058 0.000 1.233 178 A CA 2.607 54.706 52.037 0.103 0.000 0.655 178 A CB -1.191 17.872 19.000 0.106 0.000 0.839 178 A HN 0.809 nan 8.150 nan 0.000 0.454 179 D N -1.899 118.536 120.400 0.059 0.000 2.121 179 D HA -0.098 4.542 4.640 -0.001 0.000 0.209 179 D C 1.950 178.287 176.300 0.062 0.000 0.981 179 D CA 1.369 55.408 54.000 0.066 0.000 0.875 179 D CB -0.940 39.918 40.800 0.098 0.000 1.016 179 D HN 0.365 nan 8.370 nan 0.000 0.452 180 F N 1.973 121.871 119.950 -0.087 0.000 2.022 180 F HA -0.108 4.418 4.527 -0.001 0.000 0.293 180 F C 2.524 178.177 175.800 -0.245 0.000 1.142 180 F CA 1.197 59.088 58.000 -0.181 0.000 1.177 180 F CB -0.619 38.211 39.000 -0.284 0.000 0.982 180 F HN -0.187 nan 8.300 nan 0.000 0.473 181 V N 0.426 120.125 119.914 -0.359 0.000 2.370 181 V HA -0.353 3.767 4.120 -0.001 0.000 0.252 181 V C 2.360 178.044 176.094 -0.684 0.000 1.068 181 V CA 2.367 64.286 62.300 -0.635 0.000 1.061 181 V CB -0.868 30.536 31.823 -0.698 0.000 0.656 181 V HN 0.412 nan 8.190 nan 0.000 0.455 182 E N -0.207 119.752 120.200 -0.402 0.000 2.047 182 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 182 E C 2.370 178.830 176.600 -0.234 0.000 0.987 182 E CA 1.203 57.453 56.400 -0.249 0.000 0.799 182 E CB -0.311 29.363 29.700 -0.043 0.000 0.752 182 E HN 0.583 nan 8.360 nan 0.000 0.449 183 A N 1.133 123.808 122.820 -0.242 0.000 1.892 183 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 183 A C 2.141 179.565 177.584 -0.266 0.000 1.188 183 A CA 1.479 53.396 52.037 -0.201 0.000 0.631 183 A CB -0.745 18.145 19.000 -0.184 0.000 0.822 183 A HN 0.333 nan 8.150 nan 0.000 0.447 184 L N -0.219 120.694 121.223 -0.517 0.000 2.046 184 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 184 L C 2.599 179.254 176.870 -0.360 0.000 1.077 184 L CA 2.319 56.837 54.840 -0.537 0.000 0.747 184 L CB -1.078 40.452 42.059 -0.881 0.000 0.896 184 L HN 0.352 nan 8.230 nan 0.000 0.432 185 A N -1.397 121.188 122.820 -0.392 0.000 1.902 185 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 185 A C 2.291 179.832 177.584 -0.072 0.000 1.181 185 A CA 1.747 53.627 52.037 -0.262 0.000 0.623 185 A CB -1.035 17.717 19.000 -0.414 0.000 0.818 185 A HN 0.714 nan 8.150 nan 0.000 0.443 186 H N -0.030 118.963 119.070 -0.129 0.000 2.270 186 H HA -0.096 4.460 4.556 -0.001 0.000 0.299 186 H C 2.227 177.510 175.328 -0.075 0.000 1.077 186 H CA 2.520 58.529 56.048 -0.064 0.000 1.294 186 H CB -0.482 29.244 29.762 -0.060 0.000 1.371 186 H HN 0.386 nan 8.280 nan 0.000 0.491 187 T N 0.951 115.467 114.554 -0.062 0.000 2.699 187 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 187 T C 2.303 176.919 174.700 -0.141 0.000 1.036 187 T CA 1.504 63.537 62.100 -0.113 0.000 1.147 187 T CB -0.414 68.393 68.868 -0.101 0.000 0.862 187 T HN 0.217 nan 8.240 nan 0.000 0.446 188 L N 0.152 121.291 121.223 -0.140 0.000 2.027 188 L HA -0.079 4.260 4.340 -0.001 0.000 0.206 188 L C 2.953 179.767 176.870 -0.093 0.000 1.074 188 L CA 1.414 56.184 54.840 -0.117 0.000 0.745 188 L CB -0.341 41.651 42.059 -0.113 0.000 0.898 188 L HN 0.177 nan 8.230 nan 0.000 0.433 189 R N -0.381 120.062 120.500 -0.095 0.000 2.081 189 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 189 R C 2.336 178.563 176.300 -0.121 0.000 1.131 189 R CA 1.231 57.284 56.100 -0.079 0.000 0.960 189 R CB -0.492 29.773 30.300 -0.058 0.000 0.856 189 R HN 0.336 nan 8.270 nan 0.000 0.436 190 A N 1.148 123.847 122.820 -0.201 0.000 2.024 190 A HA -0.086 4.234 4.320 -0.001 0.000 0.220 190 A C 2.126 179.644 177.584 -0.111 0.000 1.164 190 A CA 1.681 53.605 52.037 -0.188 0.000 0.643 190 A CB -0.350 18.503 19.000 -0.244 0.000 0.806 190 A HN 0.391 nan 8.150 nan 0.000 0.451 191 A N -2.242 120.520 122.820 -0.098 0.000 2.275 191 A HA 0.444 4.763 4.320 -0.001 0.000 0.212 191 A C 1.634 179.187 177.584 -0.053 0.000 1.201 191 A CA 1.120 53.114 52.037 -0.071 0.000 0.843 191 A CB -0.610 18.345 19.000 -0.075 0.000 0.873 191 A HN 1.794 nan 8.150 nan 0.000 0.492 192 G N -2.239 106.531 108.800 -0.050 0.000 2.179 192 G HA2 0.159 4.118 3.960 -0.001 0.000 0.220 192 G HA3 0.159 4.118 3.960 -0.001 0.000 0.220 192 G C 0.349 175.239 174.900 -0.016 0.000 0.990 192 G CA 0.075 45.157 45.100 -0.031 0.000 0.646 192 G HN 1.477 nan 8.290 nan 0.000 0.517 193 A N 0.037 122.848 122.820 -0.015 0.000 2.316 193 A HA 0.677 4.997 4.320 -0.001 0.000 0.284 193 A C 0.326 177.930 177.584 0.033 0.000 1.115 193 A CA -0.170 51.875 52.037 0.014 0.000 0.812 193 A CB 0.829 19.836 19.000 0.012 0.000 1.064 193 A HN 0.238 nan 8.150 nan 0.000 0.489 194 E N 1.774 122.008 120.200 0.058 0.000 2.081 194 E HA 0.460 4.809 4.350 -0.001 0.000 0.281 194 E C -1.386 175.318 176.600 0.173 0.000 0.986 194 E CA -0.103 56.343 56.400 0.077 0.000 0.796 194 E CB 0.945 30.655 29.700 0.017 0.000 1.085 194 E HN 0.333 nan 8.360 nan 0.000 0.398 195 V N 6.245 126.293 119.914 0.224 0.000 2.604 195 V HA 0.519 4.638 4.120 -0.001 0.000 0.305 195 V C -0.462 175.947 176.094 0.525 0.000 1.043 195 V CA -0.949 61.556 62.300 0.342 0.000 0.888 195 V CB 1.444 33.404 31.823 0.229 0.000 0.995 195 V HN 0.547 nan 8.190 nan 0.000 0.429 196 W N 5.591 127.053 121.300 0.270 0.000 2.936 196 W HA 0.735 5.395 4.660 -0.001 0.000 0.338 196 W C -0.995 175.766 176.519 0.403 0.000 1.121 196 W CA -2.003 55.492 57.345 0.250 0.000 1.209 196 W CB 0.835 30.324 29.460 0.047 0.000 1.420 196 W HN 0.750 nan 8.180 nan 0.000 0.516 197 Y N -1.215 119.301 120.300 0.360 0.000 2.886 197 Y HA 0.148 4.697 4.550 -0.001 0.000 0.306 197 Y C 1.209 177.368 175.900 0.432 0.000 0.938 197 Y CA 0.042 58.371 58.100 0.382 0.000 1.146 197 Y CB -0.681 37.897 38.460 0.197 0.000 1.439 197 Y HN 0.352 nan 8.280 nan 0.000 0.584 198 D N 1.620 121.827 120.400 -0.322 0.000 2.123 198 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 198 D C 0.596 176.856 176.300 -0.066 0.000 0.992 198 D CA 2.149 56.021 54.000 -0.213 0.000 0.833 198 D CB -0.031 40.628 40.800 -0.235 0.000 0.954 198 D HN 0.384 nan 8.370 nan 0.000 0.455 199 D N -1.303 118.969 120.400 -0.213 0.000 2.561 199 D HA 0.109 4.749 4.640 -0.001 0.000 0.232 199 D C -0.262 175.567 176.300 -0.785 0.000 1.198 199 D CA 0.019 53.743 54.000 -0.459 0.000 0.826 199 D CB -0.197 40.255 40.800 -0.580 0.000 0.992 199 D HN 0.277 nan 8.370 nan 0.000 0.490 200 F N -0.476 119.433 119.950 -0.070 0.000 2.817 200 F HA 0.192 4.718 4.527 -0.000 0.000 0.319 200 F C 0.714 176.429 175.800 -0.141 0.000 1.136 200 F CA -0.401 57.562 58.000 -0.060 0.000 1.177 200 F CB 0.335 39.346 39.000 0.018 0.000 1.088 200 F HN -0.307 nan 8.300 nan 0.000 0.520 201 S N 2.119 117.794 115.700 -0.041 0.000 2.565 201 S HA 0.552 5.021 4.470 -0.001 0.000 0.276 201 S C -0.132 174.468 174.600 -0.001 0.000 1.326 201 S CA -0.237 57.831 58.200 -0.219 0.000 1.045 201 S CB 0.896 64.161 63.200 0.107 0.000 0.918 201 S HN 0.106 nan 8.310 nan 0.000 0.505 202 L N 3.136 124.415 121.223 0.094 0.000 2.334 202 L HA 0.653 4.993 4.340 -0.001 0.000 0.273 202 L C 0.201 177.272 176.870 0.336 0.000 1.013 202 L CA -0.757 54.245 54.840 0.270 0.000 0.816 202 L CB 1.415 43.740 42.059 0.443 0.000 1.278 202 L HN 0.502 nan 8.230 nan 0.000 0.431 203 R N 1.439 122.096 120.500 0.262 0.000 2.795 203 R HA 0.461 4.801 4.340 -0.001 0.000 0.275 203 R C -2.691 173.616 176.300 0.013 0.000 0.981 203 R CA -2.089 54.118 56.100 0.180 0.000 0.917 203 R CB 1.644 31.994 30.300 0.083 0.000 1.202 203 R HN 0.267 nan 8.270 nan 0.000 0.469 204 P HA -0.102 nan 4.420 nan 0.000 0.261 204 P C 0.624 177.851 177.300 -0.122 0.000 1.173 204 P CA 1.468 64.429 63.100 -0.231 0.000 0.760 204 P CB 0.489 32.098 31.700 -0.151 0.000 0.783 205 G N 2.553 111.279 108.800 -0.124 0.000 2.399 205 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 205 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 205 G C 0.140 175.100 174.900 0.100 0.000 1.096 205 G CA -0.179 44.919 45.100 -0.003 0.000 0.650 205 G HN 0.522 nan 8.290 nan 0.000 0.512 206 D N 0.931 121.416 120.400 0.141 0.000 2.461 206 D HA 0.304 4.943 4.640 -0.001 0.000 0.231 206 D C 0.650 177.128 176.300 0.296 0.000 1.208 206 D CA 1.298 55.419 54.000 0.201 0.000 0.879 206 D CB 0.947 41.888 40.800 0.235 0.000 1.220 206 D HN 0.318 nan 8.370 nan 0.000 0.480 207 S N 1.361 117.162 115.700 0.169 0.000 2.464 207 S HA 0.087 4.557 4.470 -0.001 0.000 0.313 207 S C 1.117 175.740 174.600 0.040 0.000 1.078 207 S CA -0.857 57.417 58.200 0.123 0.000 1.096 207 S CB 0.025 63.264 63.200 0.064 0.000 1.032 207 S HN 0.375 nan 8.310 nan 0.000 0.498 208 L N 6.083 127.262 121.223 -0.072 0.000 2.081 208 L HA -0.054 4.285 4.340 -0.001 0.000 0.212 208 L C 2.458 179.263 176.870 -0.107 0.000 1.080 208 L CA 1.784 56.461 54.840 -0.273 0.000 0.754 208 L CB -0.630 41.012 42.059 -0.696 0.000 0.893 208 L HN 0.577 nan 8.230 nan 0.000 0.433 209 R N 0.234 120.698 120.500 -0.060 0.000 2.154 209 R HA -0.212 4.128 4.340 -0.001 0.000 0.236 209 R C 2.372 178.665 176.300 -0.011 0.000 1.121 209 R CA 2.391 58.477 56.100 -0.023 0.000 0.915 209 R CB -0.812 29.491 30.300 0.004 0.000 0.856 209 R HN 0.452 nan 8.270 nan 0.000 0.431 210 R N -0.277 120.221 120.500 -0.004 0.000 2.096 210 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 210 R C 2.457 178.744 176.300 -0.022 0.000 1.127 210 R CA 1.477 57.571 56.100 -0.010 0.000 0.968 210 R CB -0.436 29.859 30.300 -0.009 0.000 0.861 210 R HN 0.231 nan 8.270 nan 0.000 0.440 211 S N 0.694 116.385 115.700 -0.015 0.000 2.370 211 S HA -0.106 4.364 4.470 -0.001 0.000 0.226 211 S C 1.941 176.549 174.600 0.013 0.000 1.033 211 S CA 0.952 59.155 58.200 0.005 0.000 1.011 211 S CB -0.043 63.190 63.200 0.055 0.000 0.852 211 S HN 0.146 nan 8.310 nan 0.000 0.457 212 I N 2.171 122.750 120.570 0.015 0.000 2.252 212 I HA -0.111 4.059 4.170 -0.001 0.000 0.245 212 I C 2.103 178.191 176.117 -0.049 0.000 1.102 212 I CA 1.307 62.624 61.300 0.029 0.000 1.385 212 I CB -1.483 36.564 38.000 0.079 0.000 1.064 212 I HN 0.359 nan 8.210 nan 0.000 0.414 213 D N 0.975 121.361 120.400 -0.023 0.000 2.092 213 D HA -0.242 4.397 4.640 -0.001 0.000 0.193 213 D C 2.103 178.377 176.300 -0.043 0.000 0.994 213 D CA 1.349 55.340 54.000 -0.014 0.000 0.828 213 D CB -0.130 40.670 40.800 -0.001 0.000 0.963 213 D HN 0.351 nan 8.370 nan 0.000 0.450 214 K N 0.797 121.161 120.400 -0.059 0.000 1.991 214 K HA -0.153 4.166 4.320 -0.001 0.000 0.212 214 K C 2.251 178.799 176.600 -0.087 0.000 1.049 214 K CA 1.867 58.129 56.287 -0.042 0.000 0.932 214 K CB -0.525 31.930 32.500 -0.076 0.000 0.717 214 K HN 0.097 nan 8.250 nan 0.000 0.441 215 G N 1.329 109.899 108.800 -0.383 0.000 2.469 215 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.219 215 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.219 215 G C 1.488 176.000 174.900 -0.646 0.000 1.150 215 G CA 1.005 45.378 45.100 -1.212 0.000 0.763 215 G HN 0.295 nan 8.290 nan 0.000 0.561 216 L N 0.750 121.801 121.223 -0.287 0.000 2.395 216 L HA 0.142 4.481 4.340 -0.001 0.000 0.218 216 L C 2.928 179.849 176.870 0.086 0.000 1.130 216 L CA 0.452 55.342 54.840 0.084 0.000 0.826 216 L CB -0.111 42.028 42.059 0.133 0.000 0.941 216 L HN 0.312 nan 8.230 nan 0.000 0.451 217 G N -1.329 107.510 108.800 0.065 0.000 2.534 217 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.217 217 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.217 217 G C 1.328 176.306 174.900 0.130 0.000 1.128 217 G CA 0.763 45.916 45.100 0.088 0.000 0.784 217 G HN 0.384 nan 8.290 nan 0.000 0.542 218 S N -0.696 115.137 115.700 0.220 0.000 2.787 218 S HA 0.318 4.788 4.470 -0.001 0.000 0.255 218 S C 0.389 175.152 174.600 0.272 0.000 1.051 218 S CA -0.375 57.967 58.200 0.237 0.000 1.124 218 S CB 1.036 64.419 63.200 0.306 0.000 1.104 218 S HN 0.170 nan 8.310 nan 0.000 0.623 219 S N 0.899 116.789 115.700 0.317 0.000 2.648 219 S HA 0.476 4.946 4.470 -0.001 0.000 0.305 219 S C 0.661 175.359 174.600 0.162 0.000 1.094 219 S CA -0.916 57.492 58.200 0.347 0.000 0.983 219 S CB 2.000 65.594 63.200 0.655 0.000 1.101 219 S HN 0.177 nan 8.310 nan 0.000 0.514 220 R N -0.279 120.251 120.500 0.050 0.000 2.066 220 R HA 0.238 4.578 4.340 -0.001 0.000 0.224 220 R C -0.513 175.492 176.300 -0.491 0.000 1.122 220 R CA 1.141 57.074 56.100 -0.278 0.000 0.974 220 R CB 0.045 30.138 30.300 -0.345 0.000 0.871 220 R HN 0.461 nan 8.270 nan 0.000 0.435 221 F N -1.200 118.832 119.950 0.136 0.000 2.620 221 F HA 0.596 5.123 4.527 -0.001 0.000 0.320 221 F C 0.405 176.163 175.800 -0.071 0.000 1.069 221 F CA -1.195 56.839 58.000 0.056 0.000 0.953 221 F CB 1.835 40.840 39.000 0.008 0.000 1.322 221 F HN -0.083 nan 8.300 nan 0.000 0.479 222 G N 0.834 109.573 108.800 -0.102 0.000 2.519 222 G HA2 0.766 4.725 3.960 -0.001 0.000 0.307 222 G HA3 0.766 4.725 3.960 -0.001 0.000 0.307 222 G C -1.709 172.842 174.900 -0.581 0.000 1.266 222 G CA -0.675 43.794 45.100 -1.052 0.000 0.970 222 G HN 0.532 nan 8.290 nan 0.000 0.481 223 I N 0.447 120.623 120.570 -0.656 0.000 2.569 223 I HA 0.505 4.675 4.170 -0.001 0.000 0.296 223 I C -0.826 175.125 176.117 -0.277 0.000 1.028 223 I CA -1.205 59.911 61.300 -0.306 0.000 1.082 223 I CB 2.468 40.342 38.000 -0.211 0.000 1.264 223 I HN 0.277 nan 8.210 nan 0.000 0.429 224 V N 7.259 127.076 119.914 -0.162 0.000 2.483 224 V HA 0.407 4.527 4.120 -0.001 0.000 0.297 224 V C -0.585 175.402 176.094 -0.178 0.000 1.027 224 V CA -0.489 61.697 62.300 -0.191 0.000 0.855 224 V CB 2.098 33.777 31.823 -0.240 0.000 0.995 224 V HN 0.402 nan 8.190 nan 0.000 0.424 225 V N 8.453 128.267 119.914 -0.166 0.000 2.405 225 V HA 0.295 4.415 4.120 -0.001 0.000 0.264 225 V C 0.312 176.192 176.094 -0.357 0.000 1.048 225 V CA -0.156 62.076 62.300 -0.113 0.000 0.966 225 V CB 0.940 32.797 31.823 0.056 0.000 1.015 225 V HN 0.658 nan 8.190 nan 0.000 0.477 226 L N 6.527 127.567 121.223 -0.306 0.000 2.282 226 L HA 0.452 4.791 4.340 -0.001 0.000 0.287 226 L C 0.508 177.014 176.870 -0.607 0.000 1.075 226 L CA 0.236 54.773 54.840 -0.505 0.000 0.839 226 L CB 0.622 42.532 42.059 -0.248 0.000 1.219 226 L HN 0.833 nan 8.230 nan 0.000 0.434 227 S N -0.082 115.164 115.700 -0.756 0.000 2.704 227 S HA 0.393 4.863 4.470 -0.001 0.000 0.296 227 S C 0.825 174.877 174.600 -0.913 0.000 1.138 227 S CA -0.569 57.238 58.200 -0.655 0.000 0.875 227 S CB 1.708 64.758 63.200 -0.250 0.000 1.151 227 S HN 0.397 nan 8.310 nan 0.000 0.500 228 T N 1.411 115.630 114.554 -0.558 0.000 2.699 228 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 228 T C 1.468 175.989 174.700 -0.299 0.000 1.036 228 T CA 1.989 63.874 62.100 -0.357 0.000 1.147 228 T CB -0.773 67.896 68.868 -0.332 0.000 0.862 228 T HN 0.646 nan 8.240 nan 0.000 0.446 229 H N -0.351 118.601 119.070 -0.197 0.000 2.352 229 H HA -0.031 4.524 4.556 -0.001 0.000 0.299 229 H C 2.066 177.337 175.328 -0.096 0.000 1.097 229 H CA 1.297 57.251 56.048 -0.156 0.000 1.311 229 H CB -0.625 29.028 29.762 -0.180 0.000 1.377 229 H HN 0.430 nan 8.280 nan 0.000 0.504 230 F N 0.643 120.510 119.950 -0.139 0.000 2.325 230 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 230 F C 1.724 177.515 175.800 -0.015 0.000 1.090 230 F CA 0.511 58.494 58.000 -0.029 0.000 1.392 230 F CB -0.169 38.766 39.000 -0.109 0.000 1.053 230 F HN -0.109 nan 8.300 nan 0.000 0.521 231 F N 0.889 120.737 119.950 -0.169 0.000 2.234 231 F HA 0.045 4.572 4.527 -0.001 0.000 0.296 231 F C 2.041 177.665 175.800 -0.293 0.000 1.089 231 F CA 0.851 58.575 58.000 -0.460 0.000 1.343 231 F CB -1.270 37.512 39.000 -0.363 0.000 1.040 231 F HN -0.131 nan 8.300 nan 0.000 0.498 232 K N 0.440 120.824 120.400 -0.026 0.000 2.611 232 K HA -0.066 4.254 4.320 -0.001 0.000 0.193 232 K C 1.414 177.895 176.600 -0.199 0.000 1.026 232 K CA 0.206 56.446 56.287 -0.079 0.000 1.063 232 K CB -0.010 32.457 32.500 -0.055 0.000 0.839 232 K HN 0.086 nan 8.250 nan 0.000 0.505 233 K N 0.759 120.917 120.400 -0.403 0.000 2.400 233 K HA -0.009 4.311 4.320 -0.001 0.000 0.194 233 K C -0.251 175.885 176.600 -0.772 0.000 1.033 233 K CA 0.334 56.184 56.287 -0.727 0.000 1.021 233 K CB 0.258 31.962 32.500 -1.327 0.000 0.808 233 K HN 0.210 nan 8.250 nan 0.000 0.505 234 E N 0.255 120.167 120.200 -0.481 0.000 2.252 234 E HA -0.191 4.159 4.350 -0.001 0.000 0.199 234 E C -1.259 175.222 176.600 -0.199 0.000 1.352 234 E CA 0.172 56.438 56.400 -0.224 0.000 0.682 234 E CB -1.689 27.916 29.700 -0.159 0.000 1.142 234 E HN 0.243 nan 8.360 nan 0.000 0.367 235 W N 0.917 122.279 121.300 0.104 0.000 2.272 235 W HA 0.348 5.008 4.660 -0.000 0.000 0.318 235 W C -1.594 174.962 176.519 0.062 0.000 1.255 235 W CA -1.950 55.438 57.345 0.073 0.000 1.200 235 W CB 0.037 29.558 29.460 0.103 0.000 1.170 235 W HN 0.074 nan 8.180 nan 0.000 0.549 236 P HA -0.028 nan 4.420 nan 0.000 0.274 236 P C 0.628 178.003 177.300 0.126 0.000 1.237 236 P CA -0.265 62.920 63.100 0.142 0.000 0.793 236 P CB 0.904 32.672 31.700 0.112 0.000 0.977 237 Q N 2.204 122.045 119.800 0.068 0.000 2.096 237 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 237 Q C 1.792 177.834 176.000 0.069 0.000 0.982 237 Q CA 1.962 57.795 55.803 0.050 0.000 0.850 237 Q CB -0.550 28.207 28.738 0.032 0.000 0.901 237 Q HN 0.307 nan 8.270 nan 0.000 0.422 238 K N -0.526 119.913 120.400 0.066 0.000 2.360 238 K HA -0.190 4.130 4.320 -0.001 0.000 0.201 238 K C 1.402 178.035 176.600 0.056 0.000 1.046 238 K CA 1.316 57.639 56.287 0.060 0.000 0.945 238 K CB 0.046 32.578 32.500 0.054 0.000 0.750 238 K HN 0.168 nan 8.250 nan 0.000 0.464 239 E N 0.053 120.298 120.200 0.074 0.000 2.340 239 E HA 0.034 4.384 4.350 -0.001 0.000 0.194 239 E C 1.461 178.045 176.600 -0.027 0.000 0.996 239 E CA 0.386 56.819 56.400 0.055 0.000 0.869 239 E CB 0.226 30.023 29.700 0.162 0.000 0.835 239 E HN 0.258 nan 8.360 nan 0.000 0.493 240 L N 0.290 121.508 121.223 -0.009 0.000 2.249 240 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 240 L C 1.435 178.145 176.870 -0.266 0.000 1.090 240 L CA 0.524 55.295 54.840 -0.115 0.000 0.802 240 L CB -0.267 41.777 42.059 -0.024 0.000 0.947 240 L HN 0.073 nan 8.230 nan 0.000 0.453 241 D N 0.919 121.295 120.400 -0.039 0.000 2.191 241 D HA -0.212 4.427 4.640 -0.001 0.000 0.195 241 D C 2.044 178.326 176.300 -0.030 0.000 1.003 241 D CA 1.782 55.822 54.000 0.067 0.000 0.867 241 D CB -0.280 40.586 40.800 0.109 0.000 0.926 241 D HN 0.393 nan 8.370 nan 0.000 0.450 242 G N 0.228 108.977 108.800 -0.085 0.000 2.443 242 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.219 242 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.219 242 G C 1.422 176.249 174.900 -0.123 0.000 1.131 242 G CA -0.060 45.007 45.100 -0.054 0.000 0.775 242 G HN 0.222 nan 8.290 nan 0.000 0.547 243 L N 0.052 121.071 121.223 -0.340 0.000 2.633 243 L HA 0.262 4.601 4.340 -0.001 0.000 0.235 243 L C 1.200 177.827 176.870 -0.404 0.000 1.163 243 L CA 0.801 55.401 54.840 -0.400 0.000 0.859 243 L CB -0.377 41.374 42.059 -0.514 0.000 0.973 243 L HN 0.212 nan 8.230 nan 0.000 0.451 244 F N -2.380 117.613 119.950 0.072 0.000 2.740 244 F HA 0.246 4.772 4.527 -0.001 0.000 0.304 244 F C 1.298 177.135 175.800 0.061 0.000 1.098 244 F CA -0.856 57.182 58.000 0.064 0.000 1.258 244 F CB -0.787 38.244 39.000 0.052 0.000 1.061 244 F HN -0.104 nan 8.300 nan 0.000 0.598 245 Q N 1.905 121.827 119.800 0.204 0.000 2.873 245 Q HA -0.067 4.273 4.340 -0.001 0.000 0.385 245 Q C -1.068 175.015 176.000 0.138 0.000 1.117 245 Q CA 0.344 56.235 55.803 0.148 0.000 1.167 245 Q CB 0.274 29.077 28.738 0.107 0.000 1.105 245 Q HN 0.157 nan 8.270 nan 0.000 0.444 246 L N 3.764 125.056 121.223 0.115 0.000 2.330 246 L HA 0.435 4.775 4.340 -0.001 0.000 0.271 246 L C -0.107 176.816 176.870 0.088 0.000 1.013 246 L CA -0.193 54.708 54.840 0.101 0.000 0.816 246 L CB 1.889 43.998 42.059 0.083 0.000 1.287 246 L HN 0.665 nan 8.230 nan 0.000 0.435 247 E N 0.269 120.523 120.200 0.090 0.000 2.239 247 E HA 0.342 4.692 4.350 -0.001 0.000 0.261 247 E C 0.755 177.393 176.600 0.065 0.000 1.016 247 E CA -0.299 56.148 56.400 0.079 0.000 0.882 247 E CB 1.534 31.291 29.700 0.095 0.000 1.190 247 E HN 0.579 nan 8.360 nan 0.000 0.415 248 S N 0.621 116.353 115.700 0.054 0.000 2.380 248 S HA -0.215 4.254 4.470 -0.001 0.000 0.229 248 S C 1.797 176.424 174.600 0.045 0.000 1.043 248 S CA 1.887 60.114 58.200 0.044 0.000 1.038 248 S CB -0.307 62.916 63.200 0.038 0.000 0.872 248 S HN 0.640 nan 8.310 nan 0.000 0.456 249 S N 0.755 116.489 115.700 0.055 0.000 2.500 249 S HA 0.121 4.591 4.470 -0.001 0.000 0.239 249 S C 1.676 176.305 174.600 0.048 0.000 0.989 249 S CA 1.208 59.441 58.200 0.055 0.000 0.951 249 S CB -0.650 62.595 63.200 0.074 0.000 0.759 249 S HN 0.972 nan 8.310 nan 0.000 0.523 250 G N 0.850 109.680 108.800 0.050 0.000 2.217 250 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.246 250 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.246 250 G C 0.216 175.144 174.900 0.047 0.000 0.990 250 G CA 0.083 45.208 45.100 0.041 0.000 0.627 250 G HN 0.634 nan 8.290 nan 0.000 0.522 251 R N 0.822 121.361 120.500 0.064 0.000 2.532 251 R HA 0.596 4.935 4.340 -0.001 0.000 0.272 251 R C 0.548 176.912 176.300 0.106 0.000 1.032 251 R CA 0.273 56.416 56.100 0.072 0.000 1.089 251 R CB 1.143 31.491 30.300 0.081 0.000 1.098 251 R HN 0.470 nan 8.270 nan 0.000 0.526 252 S N 0.375 116.138 115.700 0.105 0.000 2.608 252 S HA 0.327 4.797 4.470 -0.001 0.000 0.291 252 S C 0.554 175.277 174.600 0.205 0.000 1.146 252 S CA -0.998 57.284 58.200 0.137 0.000 1.043 252 S CB 2.054 65.325 63.200 0.119 0.000 1.037 252 S HN 0.585 nan 8.310 nan 0.000 0.520 253 R N 0.197 120.839 120.500 0.236 0.000 2.317 253 R HA 0.369 4.708 4.340 -0.001 0.000 0.208 253 R C -0.381 176.079 176.300 0.267 0.000 0.914 253 R CA 0.309 56.627 56.100 0.363 0.000 1.060 253 R CB -0.145 30.302 30.300 0.244 0.000 1.015 253 R HN 0.617 nan 8.270 nan 0.000 0.498 254 I N 2.081 122.742 120.570 0.151 0.000 2.382 254 I HA 0.230 4.399 4.170 -0.001 0.000 0.285 254 I C -0.649 175.494 176.117 0.042 0.000 1.007 254 I CA -0.575 60.758 61.300 0.053 0.000 1.142 254 I CB 1.648 39.673 38.000 0.043 0.000 1.289 254 I HN -0.129 nan 8.210 nan 0.000 0.453 255 L N 8.707 129.935 121.223 0.008 0.000 2.264 255 L HA 0.501 4.840 4.340 -0.001 0.000 0.289 255 L C -2.277 174.635 176.870 0.069 0.000 1.044 255 L CA -1.704 53.169 54.840 0.054 0.000 0.807 255 L CB 1.082 43.197 42.059 0.094 0.000 1.192 255 L HN 0.280 nan 8.230 nan 0.000 0.425 256 P HA 0.411 nan 4.420 nan 0.000 0.284 256 P C -0.867 176.572 177.300 0.232 0.000 1.258 256 P CA -0.429 62.760 63.100 0.149 0.000 0.824 256 P CB 2.097 33.935 31.700 0.230 0.000 1.038 257 I N 1.970 122.683 120.570 0.239 0.000 2.468 257 I HA 0.232 4.401 4.170 -0.001 0.000 0.284 257 I C -0.388 175.931 176.117 0.336 0.000 1.038 257 I CA -0.740 60.732 61.300 0.286 0.000 1.083 257 I CB 1.197 39.332 38.000 0.225 0.000 1.223 257 I HN 0.215 nan 8.210 nan 0.000 0.443 258 W N 4.931 126.261 121.300 0.050 0.000 2.253 258 W HA 0.215 4.875 4.660 0.001 0.000 0.322 258 W C 0.312 176.833 176.519 0.003 0.000 1.342 258 W CA -0.038 57.319 57.345 0.020 0.000 1.218 258 W CB -0.142 29.349 29.460 0.051 0.000 1.205 258 W HN 0.387 nan 8.180 nan 0.000 0.551 259 H N 2.708 121.748 119.070 -0.050 0.000 3.013 259 H HA 0.217 4.772 4.556 -0.001 0.000 0.326 259 H C 0.073 175.277 175.328 -0.208 0.000 0.973 259 H CA -1.273 54.634 56.048 -0.236 0.000 1.369 259 H CB 0.482 29.906 29.762 -0.563 0.000 1.598 259 H HN 0.527 nan 8.280 nan 0.000 0.518 260 K N 2.004 122.138 120.400 -0.443 0.000 3.016 260 K HA -0.152 4.167 4.320 -0.001 0.000 0.262 260 K C -0.517 175.956 176.600 -0.212 0.000 1.043 260 K CA 1.132 57.197 56.287 -0.370 0.000 0.761 260 K CB -1.689 30.472 32.500 -0.565 0.000 1.230 260 K HN 0.326 nan 8.250 nan 0.000 0.485 261 V N -2.350 117.502 119.914 -0.104 0.000 2.864 261 V HA 0.726 4.846 4.120 -0.001 0.000 0.314 261 V C 0.376 176.495 176.094 0.042 0.000 1.073 261 V CA -0.468 61.801 62.300 -0.051 0.000 0.956 261 V CB 2.116 33.889 31.823 -0.084 0.000 1.023 261 V HN 0.240 nan 8.190 nan 0.000 0.435 262 S N 1.948 117.670 115.700 0.037 0.000 2.646 262 S HA 0.420 4.890 4.470 -0.001 0.000 0.276 262 S C 0.765 175.402 174.600 0.062 0.000 1.222 262 S CA -0.123 58.121 58.200 0.073 0.000 1.014 262 S CB 1.593 64.818 63.200 0.042 0.000 0.991 262 S HN 0.991 nan 8.310 nan 0.000 0.533 263 K N 0.658 121.153 120.400 0.159 0.000 2.057 263 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 263 K C 1.042 177.672 176.600 0.050 0.000 1.049 263 K CA 1.825 58.224 56.287 0.186 0.000 0.931 263 K CB -0.318 32.355 32.500 0.287 0.000 0.714 263 K HN 0.688 nan 8.250 nan 0.000 0.440 264 D N 0.545 120.971 120.400 0.043 0.000 2.144 264 D HA -0.173 4.467 4.640 -0.001 0.000 0.199 264 D C 1.729 178.014 176.300 -0.026 0.000 0.984 264 D CA 1.018 55.025 54.000 0.011 0.000 0.834 264 D CB 0.044 40.852 40.800 0.014 0.000 0.955 264 D HN 0.397 nan 8.370 nan 0.000 0.465 265 E N 0.282 120.467 120.200 -0.025 0.000 2.077 265 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 265 E C 2.198 178.703 176.600 -0.159 0.000 0.989 265 E CA 0.613 56.990 56.400 -0.038 0.000 0.800 265 E CB 0.266 29.987 29.700 0.036 0.000 0.746 265 E HN 0.004 nan 8.360 nan 0.000 0.452 266 V N 1.218 121.013 119.914 -0.198 0.000 2.261 266 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 266 V C 2.448 178.403 176.094 -0.230 0.000 1.047 266 V CA 1.876 63.960 62.300 -0.360 0.000 1.015 266 V CB -0.929 30.539 31.823 -0.592 0.000 0.642 266 V HN 0.405 nan 8.190 nan 0.000 0.446 267 A N -0.370 122.381 122.820 -0.115 0.000 1.958 267 A HA -0.282 4.037 4.320 -0.001 0.000 0.221 267 A C 2.477 180.004 177.584 -0.095 0.000 1.178 267 A CA 2.518 54.514 52.037 -0.069 0.000 0.642 267 A CB -0.856 18.130 19.000 -0.023 0.000 0.816 267 A HN 0.510 nan 8.150 nan 0.000 0.453 268 S N -1.575 114.065 115.700 -0.100 0.000 2.382 268 S HA -0.122 4.348 4.470 -0.001 0.000 0.228 268 S C 1.627 176.174 174.600 -0.088 0.000 1.027 268 S CA 1.544 59.695 58.200 -0.081 0.000 0.991 268 S CB -0.428 62.734 63.200 -0.063 0.000 0.823 268 S HN 0.699 nan 8.310 nan 0.000 0.469 269 F N 1.643 121.375 119.950 -0.364 0.000 2.149 269 F HA 0.263 4.789 4.527 -0.001 0.000 0.294 269 F C 0.861 176.550 175.800 -0.185 0.000 1.095 269 F CA 1.012 58.779 58.000 -0.388 0.000 1.276 269 F CB -0.016 38.399 39.000 -0.975 0.000 1.023 269 F HN 0.095 nan 8.300 nan 0.000 0.480 270 S N -0.059 115.402 115.700 -0.398 0.000 2.614 270 S HA 0.354 4.824 4.470 -0.001 0.000 0.259 270 S C -2.174 172.348 174.600 -0.130 0.000 1.118 270 S CA -1.063 56.930 58.200 -0.345 0.000 1.065 270 S CB 1.063 64.009 63.200 -0.423 0.000 1.121 270 S HN -0.125 nan 8.310 nan 0.000 0.458 271 P HA -0.108 nan 4.420 nan 0.000 0.215 271 P C 1.472 178.739 177.300 -0.054 0.000 1.157 271 P CA 1.659 64.721 63.100 -0.064 0.000 0.874 271 P CB 0.002 31.662 31.700 -0.066 0.000 0.790 272 T N -0.822 113.667 114.554 -0.109 0.000 2.720 272 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 272 T C 1.735 176.373 174.700 -0.103 0.000 1.037 272 T CA 1.690 63.681 62.100 -0.183 0.000 1.144 272 T CB -0.733 67.885 68.868 -0.418 0.000 0.864 272 T HN 0.053 nan 8.240 nan 0.000 0.444 273 M N 1.764 121.373 119.600 0.016 0.000 2.213 273 M HA 0.166 4.645 4.480 -0.001 0.000 0.263 273 M C 2.166 178.654 176.300 0.314 0.000 1.062 273 M CA 1.087 56.529 55.300 0.237 0.000 1.105 273 M CB -0.557 32.263 32.600 0.367 0.000 1.385 273 M HN 0.194 nan 8.290 nan 0.000 0.417 274 A N -0.824 122.122 122.820 0.210 0.000 2.168 274 A HA -0.059 4.261 4.320 -0.001 0.000 0.215 274 A C 1.407 179.177 177.584 0.310 0.000 1.152 274 A CA 1.570 53.793 52.037 0.309 0.000 0.716 274 A CB -0.549 18.532 19.000 0.136 0.000 0.794 274 A HN 0.571 nan 8.150 nan 0.000 0.465 275 D N -1.115 119.385 120.400 0.166 0.000 2.433 275 D HA 0.089 4.729 4.640 -0.001 0.000 0.211 275 D C 0.359 176.687 176.300 0.046 0.000 1.114 275 D CA 0.163 54.212 54.000 0.082 0.000 0.837 275 D CB 0.254 41.067 40.800 0.021 0.000 0.984 275 D HN 0.393 nan 8.370 nan 0.000 0.505 276 K N 1.846 122.301 120.400 0.092 0.000 2.276 276 K HA 0.231 4.551 4.320 -0.001 0.000 0.285 276 K C 0.117 176.705 176.600 -0.020 0.000 1.062 276 K CA -0.419 55.894 56.287 0.043 0.000 0.918 276 K CB 0.795 33.355 32.500 0.100 0.000 1.055 276 K HN -0.074 nan 8.250 nan 0.000 0.477 277 L N 3.644 124.802 121.223 -0.109 0.000 2.525 277 L HA 0.135 4.474 4.340 -0.001 0.000 0.278 277 L C 0.373 177.062 176.870 -0.302 0.000 1.218 277 L CA 0.069 54.771 54.840 -0.230 0.000 0.878 277 L CB 0.589 42.520 42.059 -0.213 0.000 1.127 277 L HN 0.832 nan 8.230 nan 0.000 0.492 278 A N 3.259 125.797 122.820 -0.470 0.000 2.567 278 A HA 0.772 5.092 4.320 -0.001 0.000 0.289 278 A C -1.207 176.023 177.584 -0.590 0.000 1.177 278 A CA -0.612 51.125 52.037 -0.499 0.000 0.694 278 A CB 0.875 19.690 19.000 -0.308 0.000 1.292 278 A HN 0.373 nan 8.150 nan 0.000 0.425 279 F N 1.364 121.218 119.950 -0.160 0.000 2.389 279 F HA 0.506 5.032 4.527 -0.002 0.000 0.337 279 F C 0.693 176.428 175.800 -0.108 0.000 1.112 279 F CA -0.095 57.836 58.000 -0.114 0.000 1.192 279 F CB 1.039 40.008 39.000 -0.052 0.000 1.185 279 F HN 0.481 nan 8.300 nan 0.000 0.552 280 N N 0.425 119.194 118.700 0.114 0.000 2.480 280 N HA 0.096 4.835 4.740 -0.001 0.000 0.289 280 N C 0.467 176.057 175.510 0.133 0.000 1.073 280 N CA -0.220 52.885 53.050 0.092 0.000 0.885 280 N CB 1.503 39.965 38.487 -0.041 0.000 1.421 280 N HN 0.647 nan 8.380 nan 0.000 0.503 281 T N -0.815 113.842 114.554 0.171 0.000 3.155 281 T HA -0.074 4.275 4.350 -0.001 0.000 0.264 281 T C 1.394 176.165 174.700 0.119 0.000 1.160 281 T CA 1.043 63.243 62.100 0.167 0.000 1.075 281 T CB 0.051 69.065 68.868 0.243 0.000 0.921 281 T HN 0.267 nan 8.240 nan 0.000 0.533 282 S N 1.158 116.915 115.700 0.095 0.000 2.524 282 S HA 0.033 4.502 4.470 -0.001 0.000 0.216 282 S C 1.932 176.560 174.600 0.046 0.000 0.987 282 S CA 0.827 59.064 58.200 0.061 0.000 0.909 282 S CB -0.320 62.918 63.200 0.063 0.000 0.781 282 S HN 0.834 nan 8.310 nan 0.000 0.521 283 T N -2.177 112.404 114.554 0.046 0.000 3.004 283 T HA 0.451 4.800 4.350 -0.001 0.000 0.266 283 T C 0.204 174.926 174.700 0.036 0.000 0.986 283 T CA -0.400 61.717 62.100 0.028 0.000 0.902 283 T CB 0.262 69.132 68.868 0.004 0.000 1.118 283 T HN 0.085 nan 8.240 nan 0.000 0.522 284 K N 1.743 122.175 120.400 0.054 0.000 2.502 284 K HA 0.549 4.869 4.320 -0.001 0.000 0.257 284 K C -0.603 176.029 176.600 0.052 0.000 0.938 284 K CA -0.647 55.669 56.287 0.048 0.000 0.819 284 K CB 2.527 35.063 32.500 0.059 0.000 1.333 284 K HN 0.281 nan 8.250 nan 0.000 0.434 285 S N -0.141 115.579 115.700 0.034 0.000 2.608 285 S HA 0.098 4.568 4.470 -0.001 0.000 0.261 285 S C 1.390 176.005 174.600 0.024 0.000 1.314 285 S CA -0.777 57.446 58.200 0.037 0.000 0.992 285 S CB 0.887 64.099 63.200 0.020 0.000 0.935 285 S HN 0.319 nan 8.310 nan 0.000 0.564 286 V N 1.167 121.098 119.914 0.028 0.000 2.490 286 V HA -0.154 3.966 4.120 -0.001 0.000 0.250 286 V C 2.151 178.205 176.094 -0.068 0.000 1.061 286 V CA 2.059 64.348 62.300 -0.018 0.000 1.064 286 V CB -1.006 30.790 31.823 -0.045 0.000 0.670 286 V HN 0.819 nan 8.190 nan 0.000 0.461 287 D N 0.066 120.437 120.400 -0.048 0.000 2.097 287 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 287 D C 2.183 178.440 176.300 -0.072 0.000 0.989 287 D CA 1.404 55.368 54.000 -0.059 0.000 0.827 287 D CB -0.080 40.698 40.800 -0.037 0.000 0.966 287 D HN 0.565 nan 8.370 nan 0.000 0.456 288 E N 0.460 120.627 120.200 -0.054 0.000 2.077 288 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 288 E C 2.401 178.934 176.600 -0.113 0.000 0.989 288 E CA 0.507 56.873 56.400 -0.057 0.000 0.800 288 E CB -0.035 29.652 29.700 -0.022 0.000 0.746 288 E HN 0.299 nan 8.360 nan 0.000 0.452 289 I N 0.600 121.084 120.570 -0.143 0.000 2.226 289 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 289 I C 2.308 178.202 176.117 -0.371 0.000 1.100 289 I CA 0.748 61.859 61.300 -0.315 0.000 1.374 289 I CB -0.182 37.667 38.000 -0.252 0.000 1.057 289 I HN 0.007 nan 8.210 nan 0.000 0.413 290 V N 1.043 120.814 119.914 -0.237 0.000 2.407 290 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 290 V C 2.707 178.692 176.094 -0.182 0.000 1.055 290 V CA 1.897 64.071 62.300 -0.210 0.000 1.049 290 V CB -0.893 30.837 31.823 -0.156 0.000 0.662 290 V HN 0.490 nan 8.190 nan 0.000 0.455 291 A N -0.149 122.582 122.820 -0.148 0.000 1.902 291 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 291 A C 2.021 179.529 177.584 -0.127 0.000 1.181 291 A CA 1.951 53.922 52.037 -0.110 0.000 0.623 291 A CB -0.563 18.392 19.000 -0.076 0.000 0.818 291 A HN 0.544 nan 8.150 nan 0.000 0.443 292 D N 0.138 120.428 120.400 -0.183 0.000 2.117 292 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 292 D C 1.963 178.131 176.300 -0.219 0.000 0.987 292 D CA 1.139 55.032 54.000 -0.179 0.000 0.829 292 D CB -0.330 40.319 40.800 -0.252 0.000 0.961 292 D HN 0.466 nan 8.370 nan 0.000 0.460 293 L N 0.178 121.203 121.223 -0.331 0.000 2.093 293 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 293 L C 2.487 179.267 176.870 -0.151 0.000 1.085 293 L CA 0.659 55.338 54.840 -0.269 0.000 0.755 293 L CB -0.282 41.604 42.059 -0.287 0.000 0.904 293 L HN 0.014 nan 8.230 nan 0.000 0.435 294 M N -0.505 119.024 119.600 -0.119 0.000 2.175 294 M HA -0.100 4.380 4.480 -0.001 0.000 0.264 294 M C 2.563 178.837 176.300 -0.043 0.000 1.063 294 M CA 1.703 56.965 55.300 -0.063 0.000 1.119 294 M CB -1.329 31.235 32.600 -0.059 0.000 1.377 294 M HN 0.272 nan 8.290 nan 0.000 0.415 295 A N 0.407 123.193 122.820 -0.058 0.000 1.902 295 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 295 A C 2.254 179.819 177.584 -0.031 0.000 1.181 295 A CA 1.323 53.340 52.037 -0.034 0.000 0.623 295 A CB -0.787 18.194 19.000 -0.031 0.000 0.818 295 A HN 0.453 nan 8.150 nan 0.000 0.443 296 I N -0.523 120.000 120.570 -0.077 0.000 2.394 296 I HA -0.201 3.969 4.170 -0.001 0.000 0.251 296 I C 2.234 178.308 176.117 -0.071 0.000 1.136 296 I CA 0.951 62.165 61.300 -0.144 0.000 1.425 296 I CB -0.225 37.591 38.000 -0.305 0.000 1.079 296 I HN 0.312 nan 8.210 nan 0.000 0.425 297 I N 0.446 121.023 120.570 0.012 0.000 2.252 297 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 297 I C 2.698 178.917 176.117 0.169 0.000 1.102 297 I CA 1.390 62.812 61.300 0.204 0.000 1.385 297 I CB -0.204 37.878 38.000 0.136 0.000 1.064 297 I HN 0.185 nan 8.210 nan 0.000 0.414 298 R N 0.423 120.972 120.500 0.081 0.000 2.046 298 R HA -0.017 4.323 4.340 -0.001 0.000 0.223 298 R C 0.616 176.953 176.300 0.061 0.000 1.179 298 R CA 0.501 56.637 56.100 0.060 0.000 0.952 298 R CB -0.435 29.882 30.300 0.029 0.000 0.843 298 R HN 0.242 nan 8.270 nan 0.000 0.439 299 D N 0.000 120.426 120.400 0.044 0.000 6.856 299 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 299 D CA 0.000 54.024 54.000 0.040 0.000 0.868 299 D CB 0.000 40.814 40.800 0.023 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683