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 2b26_1_B DATA FIRST_RESID 180 DATA SEQUENCE ETVQVNLPVS LEDLFVGKKK SFXXXXXXXX XXXXKTQIDI QLKPGWKAGT DATA SEQUENCE KITYKNXXXX XXXXXXXKTL QFVIQEKSHP NFKRDGDDLI YTLPLSFKES DATA SEQUENCE LLGFSKTIQT IDGRTLPLSR VQPVQPSQTS TYPGQGMPTP KNPSQRGNLI DATA SEQUENCE VKYKVDYPIS LNDAQKRAID 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 180 E HA 0.000 nan 4.350 nan 0.000 0.291 180 E C 0.000 176.599 176.600 -0.001 0.000 1.382 180 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 180 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 181 T N 0.424 114.972 114.554 -0.009 0.000 4.232 181 T HA 0.302 4.652 4.350 0.000 0.000 0.407 181 T C -2.212 172.469 174.700 -0.032 0.000 0.981 181 T CA -0.343 61.749 62.100 -0.014 0.000 1.020 181 T CB 0.387 69.249 68.868 -0.010 0.000 1.238 181 T HN 0.234 nan 8.240 nan 0.000 0.443 182 V N 7.261 127.146 119.914 -0.047 0.000 2.325 182 V HA 0.416 4.536 4.120 0.000 0.000 0.280 182 V C 0.644 176.667 176.094 -0.118 0.000 1.016 182 V CA -0.874 61.383 62.300 -0.072 0.000 0.818 182 V CB 1.247 33.029 31.823 -0.069 0.000 1.019 182 V HN 0.903 nan 8.190 nan 0.000 0.434 183 Q N 3.397 123.125 119.800 -0.121 0.000 2.395 183 Q HA 0.545 4.885 4.340 0.000 0.000 0.271 183 Q C -0.811 175.049 176.000 -0.234 0.000 1.026 183 Q CA -0.304 55.396 55.803 -0.171 0.000 0.900 183 Q CB 1.333 30.000 28.738 -0.119 0.000 1.266 183 Q HN 0.416 nan 8.270 nan 0.000 0.430 184 V N 2.003 121.694 119.914 -0.372 0.000 2.604 184 V HA 0.224 4.344 4.120 0.000 0.000 0.305 184 V C -0.358 175.571 176.094 -0.275 0.000 1.043 184 V CA -1.175 60.882 62.300 -0.405 0.000 0.888 184 V CB 1.844 33.235 31.823 -0.720 0.000 0.995 184 V HN 0.775 nan 8.190 nan 0.000 0.429 185 N N 3.388 121.998 118.700 -0.150 0.000 2.475 185 N HA 0.235 4.975 4.740 0.000 0.000 0.267 185 N C -0.748 174.771 175.510 0.015 0.000 1.169 185 N CA -0.221 52.798 53.050 -0.051 0.000 0.947 185 N CB 1.483 39.952 38.487 -0.031 0.000 1.061 185 N HN 0.474 nan 8.380 nan 0.000 0.466 186 L N 5.896 127.183 121.223 0.106 0.000 2.408 186 L HA 0.475 4.815 4.340 0.000 0.000 0.257 186 L C -2.549 174.438 176.870 0.194 0.000 1.053 186 L CA -2.167 52.814 54.840 0.235 0.000 0.922 186 L CB 1.264 43.583 42.059 0.433 0.000 1.261 186 L HN 0.285 nan 8.230 nan 0.000 0.458 187 P HA 0.256 nan 4.420 nan 0.000 0.267 187 P C -0.694 176.690 177.300 0.142 0.000 1.205 187 P CA 0.151 63.328 63.100 0.129 0.000 0.765 187 P CB 0.979 32.740 31.700 0.102 0.000 0.828 188 V N 0.467 120.457 119.914 0.126 0.000 3.105 188 V HA 0.820 4.940 4.120 0.000 0.000 0.311 188 V C -0.311 175.850 176.094 0.112 0.000 1.282 188 V CA -1.081 61.291 62.300 0.120 0.000 1.065 188 V CB 1.689 33.592 31.823 0.133 0.000 1.136 188 V HN 0.495 nan 8.190 nan 0.000 0.469 189 S N -0.998 114.770 115.700 0.115 0.000 2.513 189 S HA 0.613 5.083 4.470 0.000 0.000 0.299 189 S C 0.515 175.211 174.600 0.161 0.000 1.087 189 S CA -0.744 57.535 58.200 0.131 0.000 1.012 189 S CB 1.484 64.749 63.200 0.109 0.000 1.044 189 S HN 0.708 nan 8.310 nan 0.000 0.485 190 L N 0.944 122.289 121.223 0.202 0.000 2.197 190 L HA -0.211 4.129 4.340 0.000 0.000 0.215 190 L C 2.476 179.453 176.870 0.178 0.000 1.095 190 L CA 1.553 56.500 54.840 0.178 0.000 0.764 190 L CB -0.609 41.549 42.059 0.166 0.000 0.897 190 L HN 0.727 nan 8.230 nan 0.000 0.436 191 E N 0.068 120.383 120.200 0.191 0.000 2.017 191 E HA -0.200 4.150 4.350 0.000 0.000 0.193 191 E C 1.797 178.523 176.600 0.209 0.000 0.997 191 E CA 1.409 57.922 56.400 0.188 0.000 0.804 191 E CB -0.163 29.630 29.700 0.154 0.000 0.757 191 E HN 0.376 nan 8.360 nan 0.000 0.448 192 D N 0.194 120.678 120.400 0.140 0.000 2.205 192 D HA -0.199 4.441 4.640 0.000 0.000 0.190 192 D C 1.918 178.263 176.300 0.076 0.000 1.002 192 D CA 0.982 55.035 54.000 0.088 0.000 0.848 192 D CB -0.458 40.384 40.800 0.070 0.000 0.975 192 D HN 0.058 nan 8.370 nan 0.000 0.449 193 L N 0.143 121.429 121.223 0.104 0.000 2.137 193 L HA -0.200 4.140 4.340 0.000 0.000 0.213 193 L C 2.349 179.258 176.870 0.065 0.000 1.085 193 L CA 1.203 56.096 54.840 0.088 0.000 0.760 193 L CB -1.359 40.791 42.059 0.152 0.000 0.893 193 L HN 0.074 nan 8.230 nan 0.000 0.434 194 F N 0.534 120.474 119.950 -0.016 0.000 2.031 194 F HA -0.187 4.340 4.527 0.000 0.000 0.295 194 F C 2.214 177.981 175.800 -0.055 0.000 1.133 194 F CA 1.612 59.590 58.000 -0.035 0.000 1.188 194 F CB -0.387 38.594 39.000 -0.031 0.000 0.974 194 F HN -0.193 nan 8.300 nan 0.000 0.473 195 V N 1.162 120.890 119.914 -0.310 0.000 3.499 195 V HA 0.306 4.426 4.120 0.000 0.000 0.308 195 V C 0.714 176.649 176.094 -0.264 0.000 1.319 195 V CA 0.585 62.632 62.300 -0.420 0.000 1.194 195 V CB -1.311 30.436 31.823 -0.127 0.000 1.072 195 V HN 0.754 nan 8.190 nan 0.000 0.426 196 G N 2.010 110.662 108.800 -0.248 0.000 2.296 196 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 196 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 196 G C 0.001 174.785 174.900 -0.193 0.000 0.887 196 G CA 1.012 45.956 45.100 -0.261 0.000 1.318 196 G HN 0.788 nan 8.290 nan 0.000 0.403 197 K N 0.741 121.054 120.400 -0.145 0.000 2.098 197 K HA 0.544 4.864 4.320 0.000 0.000 0.261 197 K C 0.215 176.742 176.600 -0.122 0.000 0.987 197 K CA -0.922 55.303 56.287 -0.104 0.000 0.916 197 K CB 0.822 33.289 32.500 -0.054 0.000 1.039 197 K HN 0.201 nan 8.250 nan 0.000 0.455 198 K N 3.524 123.860 120.400 -0.106 0.000 2.292 198 K HA 0.147 4.467 4.320 0.000 0.000 0.270 198 K C -0.650 175.878 176.600 -0.120 0.000 1.062 198 K CA -0.618 55.602 56.287 -0.112 0.000 0.916 198 K CB 0.748 33.191 32.500 -0.095 0.000 1.166 198 K HN 0.379 nan 8.250 nan 0.000 0.458 199 K N 1.224 121.529 120.400 -0.159 0.000 2.109 199 K HA 0.378 4.698 4.320 0.000 0.000 0.243 199 K C -0.312 176.070 176.600 -0.363 0.000 1.006 199 K CA -0.273 55.875 56.287 -0.232 0.000 0.917 199 K CB 1.715 34.066 32.500 -0.249 0.000 1.081 199 K HN 0.879 nan 8.250 nan 0.000 0.468 200 S N 0.040 115.461 115.700 -0.464 0.000 2.643 200 S HA 0.827 5.297 4.470 0.000 0.000 0.270 200 S C -0.819 173.519 174.600 -0.436 0.000 1.166 200 S CA -0.951 56.944 58.200 -0.509 0.000 0.815 200 S CB 1.356 64.456 63.200 -0.166 0.000 1.139 200 S HN 0.665 nan 8.310 nan 0.000 0.472 215 T N 0.514 115.099 114.554 0.051 0.000 2.843 215 T HA 0.314 4.664 4.350 0.000 0.000 0.302 215 T C -1.770 172.989 174.700 0.097 0.000 1.232 215 T CA -0.509 61.633 62.100 0.070 0.000 1.009 215 T CB 1.912 70.829 68.868 0.083 0.000 1.254 215 T HN 0.333 nan 8.240 nan 0.000 0.504 216 Q N 2.728 122.590 119.800 0.104 0.000 2.348 216 Q HA 0.516 4.856 4.340 0.000 0.000 0.265 216 Q C -0.797 175.299 176.000 0.159 0.000 0.998 216 Q CA -0.340 55.546 55.803 0.138 0.000 0.831 216 Q CB 1.003 29.797 28.738 0.094 0.000 1.251 216 Q HN 0.651 nan 8.270 nan 0.000 0.456 217 I N 1.291 122.027 120.570 0.276 0.000 2.676 217 I HA 0.395 4.565 4.170 0.000 0.000 0.309 217 I C -0.387 175.815 176.117 0.142 0.000 0.990 217 I CA -0.680 60.783 61.300 0.271 0.000 1.168 217 I CB 1.664 39.938 38.000 0.456 0.000 1.343 217 I HN 0.388 nan 8.210 nan 0.000 0.482 218 D N 3.610 124.043 120.400 0.054 0.000 2.736 218 D HA 0.517 5.157 4.640 0.000 0.000 0.243 218 D C -1.088 175.200 176.300 -0.020 0.000 1.304 218 D CA -0.150 53.816 54.000 -0.057 0.000 0.934 218 D CB 1.650 42.422 40.800 -0.047 0.000 1.382 218 D HN 0.225 nan 8.370 nan 0.000 0.571 219 I N 2.190 122.691 120.570 -0.114 0.000 2.378 219 I HA 0.300 4.470 4.170 0.000 0.000 0.291 219 I C -0.400 175.681 176.117 -0.061 0.000 0.992 219 I CA -0.957 60.325 61.300 -0.030 0.000 1.154 219 I CB 1.880 39.837 38.000 -0.072 0.000 1.315 219 I HN 0.153 nan 8.210 nan 0.000 0.448 220 Q N 7.142 126.921 119.800 -0.035 0.000 2.465 220 Q HA 0.348 4.688 4.340 0.000 0.000 0.237 220 Q C -1.377 174.445 176.000 -0.297 0.000 1.051 220 Q CA -0.531 55.194 55.803 -0.130 0.000 0.874 220 Q CB 0.599 29.275 28.738 -0.104 0.000 1.207 220 Q HN 0.478 nan 8.270 nan 0.000 0.508 221 L N 3.898 124.916 121.223 -0.342 0.000 2.562 221 L HA 0.130 4.470 4.340 0.000 0.000 0.271 221 L C 0.698 177.018 176.870 -0.918 0.000 1.167 221 L CA 0.658 55.104 54.840 -0.656 0.000 0.917 221 L CB -0.149 41.755 42.059 -0.258 0.000 1.187 221 L HN 0.411 nan 8.230 nan 0.000 0.482 222 K N 4.681 124.028 120.400 -1.754 0.000 2.230 222 K HA 0.225 4.545 4.320 0.000 0.000 0.253 222 K C -2.217 173.919 176.600 -0.773 0.000 1.008 222 K CA -1.661 53.945 56.287 -1.135 0.000 0.910 222 K CB 0.309 32.151 32.500 -1.096 0.000 0.994 222 K HN 0.219 nan 8.250 nan 0.000 0.495 223 P HA 0.133 nan 4.420 nan 0.000 0.280 223 P C -0.118 177.085 177.300 -0.162 0.000 1.300 223 P CA 0.235 63.163 63.100 -0.286 0.000 0.785 223 P CB 0.455 32.006 31.700 -0.248 0.000 0.874 224 G N 1.857 110.612 108.800 -0.075 0.000 2.215 224 G HA2 -0.164 3.796 3.960 0.000 0.000 0.198 224 G HA3 -0.164 3.796 3.960 0.000 0.000 0.198 224 G C -0.746 174.285 174.900 0.218 0.000 1.047 224 G CA -0.897 44.239 45.100 0.060 0.000 0.747 224 G HN 0.270 nan 8.290 nan 0.000 0.495 225 W N 2.077 123.383 121.300 0.010 0.000 2.351 225 W HA 0.615 5.275 4.660 0.000 0.000 0.311 225 W C 0.952 177.487 176.519 0.026 0.000 1.168 225 W CA -1.162 56.192 57.345 0.015 0.000 1.200 225 W CB 0.926 30.393 29.460 0.013 0.000 1.221 225 W HN 0.422 nan 8.180 nan 0.000 0.519 226 K N 2.072 122.590 120.400 0.198 0.000 2.245 226 K HA 0.867 5.187 4.320 0.000 0.000 0.234 226 K C -0.150 176.491 176.600 0.068 0.000 1.021 226 K CA -1.142 55.215 56.287 0.115 0.000 0.898 226 K CB 0.734 33.279 32.500 0.074 0.000 1.163 226 K HN 0.307 nan 8.250 nan 0.000 0.459 227 A N 0.163 123.018 122.820 0.057 0.000 2.548 227 A HA 0.367 4.687 4.320 0.000 0.000 0.247 227 A C 1.092 178.674 177.584 -0.004 0.000 1.067 227 A CA 0.806 52.865 52.037 0.036 0.000 0.757 227 A CB -1.376 17.648 19.000 0.039 0.000 0.996 227 A HN 1.185 nan 8.150 nan 0.000 0.504 228 G N 2.418 111.203 108.800 -0.025 0.000 2.140 228 G HA2 -0.148 3.812 3.960 0.000 0.000 0.211 228 G HA3 -0.148 3.812 3.960 0.000 0.000 0.211 228 G C 0.179 175.005 174.900 -0.123 0.000 1.013 228 G CA 0.178 45.243 45.100 -0.059 0.000 0.705 228 G HN 1.160 nan 8.290 nan 0.000 0.508 229 T N 1.293 115.727 114.554 -0.200 0.000 2.780 229 T HA 0.441 4.791 4.350 0.000 0.000 0.294 229 T C 0.633 175.099 174.700 -0.390 0.000 0.949 229 T CA -0.101 61.762 62.100 -0.396 0.000 1.074 229 T CB 1.173 69.576 68.868 -0.775 0.000 0.910 229 T HN 0.364 nan 8.240 nan 0.000 0.501 230 K N 3.021 123.231 120.400 -0.316 0.000 2.368 230 K HA 0.375 4.695 4.320 0.000 0.000 0.282 230 K C -0.303 176.140 176.600 -0.260 0.000 1.035 230 K CA -0.025 56.128 56.287 -0.222 0.000 0.973 230 K CB 0.577 32.993 32.500 -0.140 0.000 0.957 230 K HN 0.537 nan 8.250 nan 0.000 0.474 231 I N 2.577 123.040 120.570 -0.178 0.000 2.563 231 I HA 0.035 4.205 4.170 0.000 0.000 0.276 231 I C -0.141 175.870 176.117 -0.177 0.000 1.074 231 I CA -0.507 60.674 61.300 -0.198 0.000 1.124 231 I CB 1.791 39.641 38.000 -0.249 0.000 1.225 231 I HN 0.519 nan 8.210 nan 0.000 0.482 232 T N 5.834 120.352 114.554 -0.060 0.000 2.727 232 T HA 0.385 4.735 4.350 0.000 0.000 0.298 232 T C -0.748 174.101 174.700 0.248 0.000 0.942 232 T CA 0.120 62.248 62.100 0.046 0.000 0.997 232 T CB 0.000 68.904 68.868 0.059 0.000 0.917 232 T HN 0.349 nan 8.240 nan 0.000 0.487 233 Y N 4.698 125.067 120.300 0.115 0.000 2.402 233 Y HA 0.310 4.860 4.550 0.000 0.000 0.332 233 Y C 0.858 176.806 175.900 0.080 0.000 0.960 233 Y CA -1.675 56.483 58.100 0.097 0.000 1.228 233 Y CB 1.115 39.650 38.460 0.125 0.000 1.120 233 Y HN 0.311 nan 8.280 nan 0.000 0.491 234 K N 5.701 126.222 120.400 0.202 0.000 2.402 234 K HA -0.037 4.283 4.320 0.000 0.000 0.279 234 K C -0.034 176.628 176.600 0.103 0.000 1.082 234 K CA 0.641 56.999 56.287 0.119 0.000 1.080 234 K CB -0.346 32.201 32.500 0.078 0.000 0.899 234 K HN 0.824 nan 8.250 nan 0.000 0.469 248 T N 1.602 116.182 114.554 0.043 0.000 2.761 248 T HA 0.227 4.577 4.350 0.000 0.000 0.287 248 T C 0.154 174.891 174.700 0.062 0.000 0.931 248 T CA -0.517 61.622 62.100 0.065 0.000 1.164 248 T CB 0.105 69.006 68.868 0.054 0.000 0.876 248 T HN 0.197 nan 8.240 nan 0.000 0.534 249 L N 3.389 124.679 121.223 0.112 0.000 2.305 249 L HA 0.419 4.759 4.340 0.000 0.000 0.281 249 L C 0.220 177.160 176.870 0.117 0.000 1.085 249 L CA 0.215 55.114 54.840 0.097 0.000 0.813 249 L CB 1.388 43.562 42.059 0.192 0.000 1.157 249 L HN 0.835 nan 8.230 nan 0.000 0.436 250 Q N 3.071 122.866 119.800 -0.008 0.000 2.340 250 Q HA 0.454 4.794 4.340 0.000 0.000 0.268 250 Q C -1.747 174.193 176.000 -0.100 0.000 1.031 250 Q CA -0.609 55.193 55.803 -0.002 0.000 0.804 250 Q CB 1.321 30.038 28.738 -0.035 0.000 1.286 250 Q HN 0.405 nan 8.270 nan 0.000 0.448 251 F N 2.739 122.589 119.950 -0.166 0.000 2.385 251 F HA 0.354 4.881 4.527 0.000 0.000 0.360 251 F C -0.251 175.482 175.800 -0.112 0.000 1.122 251 F CA -0.603 57.326 58.000 -0.119 0.000 1.090 251 F CB 1.651 40.584 39.000 -0.113 0.000 1.150 251 F HN 0.268 nan 8.300 nan 0.000 0.472 252 V N 5.716 125.623 119.914 -0.010 0.000 2.432 252 V HA 0.279 4.400 4.120 0.000 0.000 0.275 252 V C 0.463 176.576 176.094 0.031 0.000 1.043 252 V CA -0.719 61.567 62.300 -0.023 0.000 0.925 252 V CB 1.091 32.882 31.823 -0.053 0.000 0.985 252 V HN 0.481 nan 8.190 nan 0.000 0.466 253 I N 5.226 125.807 120.570 0.019 0.000 2.474 253 I HA 0.290 4.460 4.170 0.000 0.000 0.287 253 I C 0.049 176.202 176.117 0.060 0.000 1.048 253 I CA -0.193 61.147 61.300 0.066 0.000 1.383 253 I CB 0.716 38.752 38.000 0.060 0.000 1.412 253 I HN 0.504 nan 8.210 nan 0.000 0.531 254 Q N 5.862 125.715 119.800 0.087 0.000 2.353 254 Q HA 0.319 4.659 4.340 0.000 0.000 0.268 254 Q C -0.864 175.191 176.000 0.093 0.000 1.045 254 Q CA -0.654 55.193 55.803 0.074 0.000 0.811 254 Q CB 2.493 31.270 28.738 0.065 0.000 1.305 254 Q HN 0.655 nan 8.270 nan 0.000 0.447 255 E N 1.588 121.840 120.200 0.086 0.000 2.073 255 E HA 0.398 4.748 4.350 0.000 0.000 0.269 255 E C -0.707 175.949 176.600 0.093 0.000 0.917 255 E CA -0.645 55.815 56.400 0.100 0.000 0.757 255 E CB 1.202 30.965 29.700 0.105 0.000 1.111 255 E HN 0.176 nan 8.360 nan 0.000 0.410 256 K N 1.813 122.268 120.400 0.092 0.000 2.494 256 K HA 0.036 4.356 4.320 0.000 0.000 0.273 256 K C 0.151 176.802 176.600 0.087 0.000 0.970 256 K CA 0.133 56.465 56.287 0.075 0.000 0.963 256 K CB 0.483 33.021 32.500 0.063 0.000 0.913 256 K HN 0.472 nan 8.250 nan 0.000 0.502 257 S N 1.325 117.065 115.700 0.065 0.000 2.566 257 S HA -0.068 4.402 4.470 0.000 0.000 0.280 257 S C -0.087 174.569 174.600 0.093 0.000 1.343 257 S CA -0.156 58.090 58.200 0.076 0.000 1.036 257 S CB 0.158 63.383 63.200 0.042 0.000 0.866 257 S HN 0.460 nan 8.310 nan 0.000 0.526 258 H N 2.232 121.331 119.070 0.049 0.000 2.529 258 H HA 0.312 4.868 4.556 0.000 0.000 0.348 258 H C -2.089 173.244 175.328 0.009 0.000 1.079 258 H CA -2.158 53.922 56.048 0.054 0.000 1.198 258 H CB 1.486 31.319 29.762 0.118 0.000 1.521 258 H HN 0.309 nan 8.280 nan 0.000 0.514 259 P HA -0.174 nan 4.420 nan 0.000 0.218 259 P C 0.619 177.953 177.300 0.057 0.000 1.154 259 P CA 1.499 64.536 63.100 -0.105 0.000 0.872 259 P CB 0.597 32.141 31.700 -0.259 0.000 0.790 260 N N -3.210 115.635 118.700 0.241 0.000 2.445 260 N HA 0.111 4.851 4.740 0.000 0.000 0.204 260 N C 0.242 175.571 175.510 -0.302 0.000 1.098 260 N CA 0.284 53.245 53.050 -0.148 0.000 0.859 260 N CB 0.286 38.461 38.487 -0.520 0.000 1.249 260 N HN 0.110 nan 8.380 nan 0.000 0.462 261 F N 1.356 121.334 119.950 0.047 0.000 2.450 261 F HA 0.465 4.992 4.527 0.000 0.000 0.328 261 F C 0.640 176.426 175.800 -0.023 0.000 1.068 261 F CA -0.743 57.195 58.000 -0.104 0.000 1.007 261 F CB 1.164 39.944 39.000 -0.368 0.000 1.251 261 F HN -0.383 nan 8.300 nan 0.000 0.492 262 K N 1.821 122.339 120.400 0.198 0.000 2.578 262 K HA 0.346 4.666 4.320 0.000 0.000 0.250 262 K C -0.891 175.759 176.600 0.084 0.000 0.955 262 K CA -0.730 55.623 56.287 0.110 0.000 0.825 262 K CB 1.446 33.984 32.500 0.064 0.000 1.151 262 K HN 0.753 nan 8.250 nan 0.000 0.432 263 R N 2.406 122.945 120.500 0.065 0.000 2.490 263 R HA 0.092 4.432 4.340 0.000 0.000 0.278 263 R C -1.079 175.240 176.300 0.032 0.000 1.069 263 R CA 0.043 56.164 56.100 0.035 0.000 1.080 263 R CB 0.722 31.045 30.300 0.039 0.000 1.030 263 R HN 0.609 nan 8.270 nan 0.000 0.491 264 D N 3.250 123.662 120.400 0.021 0.000 2.381 264 D HA 0.291 4.931 4.640 0.000 0.000 0.245 264 D C 0.237 176.549 176.300 0.020 0.000 1.297 264 D CA 0.694 54.707 54.000 0.022 0.000 0.931 264 D CB 0.713 41.525 40.800 0.021 0.000 1.334 264 D HN 0.809 nan 8.370 nan 0.000 0.535 265 G N 3.565 112.380 108.800 0.024 0.000 2.531 265 G HA2 -0.325 3.635 3.960 0.000 0.000 0.274 265 G HA3 -0.325 3.635 3.960 0.000 0.000 0.274 265 G C 0.650 175.566 174.900 0.027 0.000 1.159 265 G CA 0.285 45.401 45.100 0.026 0.000 0.969 265 G HN 0.470 nan 8.290 nan 0.000 0.554 266 D N 2.121 122.536 120.400 0.024 0.000 2.363 266 D HA 0.182 4.822 4.640 0.000 0.000 0.220 266 D C 0.400 176.705 176.300 0.007 0.000 0.994 266 D CA 0.955 54.969 54.000 0.024 0.000 0.890 266 D CB -0.053 40.762 40.800 0.025 0.000 0.906 266 D HN 0.365 nan 8.370 nan 0.000 0.530 267 D N -0.173 120.227 120.400 0.001 0.000 2.268 267 D HA 0.394 5.034 4.640 0.000 0.000 0.249 267 D C 0.277 176.551 176.300 -0.043 0.000 1.008 267 D CA -0.399 53.590 54.000 -0.018 0.000 0.939 267 D CB 1.889 42.690 40.800 0.002 0.000 1.170 267 D HN -0.106 nan 8.370 nan 0.000 0.468 268 L N 1.012 122.181 121.223 -0.089 0.000 2.342 268 L HA 0.560 4.900 4.340 0.000 0.000 0.271 268 L C -0.634 176.233 176.870 -0.006 0.000 1.008 268 L CA -0.977 53.786 54.840 -0.127 0.000 0.818 268 L CB 1.574 43.363 42.059 -0.450 0.000 1.296 268 L HN 0.154 nan 8.230 nan 0.000 0.427 269 I N 2.287 122.916 120.570 0.099 0.000 2.418 269 I HA 0.315 4.485 4.170 0.000 0.000 0.287 269 I C -1.040 175.218 176.117 0.235 0.000 1.008 269 I CA -0.261 61.115 61.300 0.125 0.000 1.104 269 I CB 1.655 39.688 38.000 0.054 0.000 1.264 269 I HN 0.333 nan 8.210 nan 0.000 0.438 270 Y N 5.186 125.540 120.300 0.090 0.000 2.376 270 Y HA 0.636 5.186 4.550 0.000 0.000 0.340 270 Y C -0.646 175.180 175.900 -0.123 0.000 0.965 270 Y CA -0.506 57.598 58.100 0.006 0.000 1.078 270 Y CB 1.818 40.308 38.460 0.051 0.000 1.193 270 Y HN 0.513 nan 8.280 nan 0.000 0.452 271 T N 8.263 122.211 114.554 -1.011 0.000 2.821 271 T HA 0.292 4.642 4.350 0.000 0.000 0.307 271 T C -0.964 173.128 174.700 -1.013 0.000 1.034 271 T CA -0.475 61.156 62.100 -0.781 0.000 0.953 271 T CB 0.351 68.964 68.868 -0.426 0.000 0.968 271 T HN 0.627 nan 8.240 nan 0.000 0.462 272 L N 6.950 127.757 121.223 -0.693 0.000 2.319 272 L HA 0.509 4.849 4.340 0.000 0.000 0.280 272 L C -2.456 174.308 176.870 -0.176 0.000 1.099 272 L CA -1.634 53.029 54.840 -0.294 0.000 0.828 272 L CB 0.552 42.579 42.059 -0.052 0.000 1.150 272 L HN 0.249 nan 8.230 nan 0.000 0.442 273 P HA 0.260 nan 4.420 nan 0.000 0.297 273 P C -1.323 175.941 177.300 -0.060 0.000 1.331 273 P CA -0.458 62.600 63.100 -0.069 0.000 0.803 273 P CB 1.599 33.261 31.700 -0.064 0.000 0.929 274 L N 2.471 123.675 121.223 -0.031 0.000 2.313 274 L HA 0.509 4.849 4.340 0.000 0.000 0.268 274 L C 1.161 178.045 176.870 0.024 0.000 1.010 274 L CA -0.558 54.248 54.840 -0.056 0.000 0.814 274 L CB 1.292 43.297 42.059 -0.090 0.000 1.304 274 L HN 0.444 nan 8.230 nan 0.000 0.441 275 S N -0.492 115.231 115.700 0.037 0.000 2.713 275 S HA 0.341 4.811 4.470 0.000 0.000 0.283 275 S C 0.976 175.652 174.600 0.126 0.000 1.161 275 S CA -0.373 57.879 58.200 0.086 0.000 0.999 275 S CB 0.624 63.866 63.200 0.070 0.000 1.039 275 S HN 0.434 nan 8.310 nan 0.000 0.548 276 F N 1.613 121.562 119.950 -0.001 0.000 2.069 276 F HA -0.006 4.521 4.527 0.000 0.000 0.298 276 F C 2.275 178.060 175.800 -0.026 0.000 1.113 276 F CA 1.878 59.853 58.000 -0.043 0.000 1.214 276 F CB -0.683 38.234 39.000 -0.139 0.000 0.978 276 F HN 0.706 nan 8.300 nan 0.000 0.474 277 K N 0.074 120.396 120.400 -0.129 0.000 2.074 277 K HA -0.249 4.071 4.320 0.000 0.000 0.209 277 K C 2.025 178.541 176.600 -0.140 0.000 1.048 277 K CA 2.033 58.198 56.287 -0.204 0.000 0.926 277 K CB -0.400 32.072 32.500 -0.045 0.000 0.713 277 K HN 0.618 nan 8.250 nan 0.000 0.444 278 E N 0.269 120.455 120.200 -0.023 0.000 2.358 278 E HA -0.090 4.260 4.350 0.000 0.000 0.195 278 E C 1.461 178.143 176.600 0.137 0.000 1.010 278 E CA 1.178 57.629 56.400 0.085 0.000 0.856 278 E CB 0.074 29.864 29.700 0.151 0.000 0.795 278 E HN 0.188 nan 8.360 nan 0.000 0.504 279 S N 0.293 116.002 115.700 0.017 0.000 2.489 279 S HA 0.050 4.520 4.470 0.000 0.000 0.228 279 S C 1.774 176.351 174.600 -0.040 0.000 0.995 279 S CA 0.237 58.455 58.200 0.031 0.000 0.934 279 S CB -0.084 63.140 63.200 0.041 0.000 0.771 279 S HN 0.286 nan 8.310 nan 0.000 0.522 280 L N -0.411 120.723 121.223 -0.148 0.000 2.547 280 L HA 0.421 4.761 4.340 0.000 0.000 0.218 280 L C 1.608 178.405 176.870 -0.121 0.000 1.048 280 L CA 0.344 55.081 54.840 -0.172 0.000 0.859 280 L CB 0.039 41.900 42.059 -0.331 0.000 1.128 280 L HN 0.229 nan 8.230 nan 0.000 0.483 281 L N -0.001 121.156 121.223 -0.109 0.000 2.653 281 L HA 0.373 4.713 4.340 0.000 0.000 0.231 281 L C 0.699 177.536 176.870 -0.055 0.000 1.153 281 L CA 0.023 54.817 54.840 -0.077 0.000 0.933 281 L CB -0.304 41.712 42.059 -0.072 0.000 1.175 281 L HN 0.331 nan 8.230 nan 0.000 0.473 282 G N 0.983 109.757 108.800 -0.044 0.000 2.712 282 G HA2 -0.151 3.809 3.960 0.000 0.000 0.683 282 G HA3 -0.151 3.809 3.960 0.000 0.000 0.683 282 G C -0.850 174.060 174.900 0.016 0.000 1.320 282 G CA -0.270 44.742 45.100 -0.146 0.000 0.847 282 G HN 0.186 nan 8.290 nan 0.000 0.553 283 F N -3.634 116.318 119.950 0.003 0.000 3.122 283 F HA 0.845 5.372 4.527 0.000 0.000 0.325 283 F C -0.194 175.628 175.800 0.036 0.000 1.162 283 F CA -0.717 57.295 58.000 0.021 0.000 0.876 283 F CB 1.023 40.046 39.000 0.038 0.000 1.429 283 F HN 1.081 nan 8.300 nan 0.000 0.484 284 S N 1.347 117.289 115.700 0.403 0.000 2.387 284 S HA 0.429 4.899 4.470 0.000 0.000 0.211 284 S C -1.097 173.641 174.600 0.231 0.000 1.055 284 S CA -0.992 57.362 58.200 0.256 0.000 1.133 284 S CB 0.787 64.057 63.200 0.117 0.000 1.235 284 S HN 0.553 nan 8.310 nan 0.000 0.425 285 K N 1.066 121.627 120.400 0.268 0.000 2.354 285 K HA 0.798 5.118 4.320 0.000 0.000 0.238 285 K C 0.058 176.707 176.600 0.082 0.000 1.068 285 K CA -0.707 55.658 56.287 0.132 0.000 0.925 285 K CB 1.264 33.812 32.500 0.080 0.000 1.286 285 K HN 0.425 nan 8.250 nan 0.000 0.500 286 T N 0.195 114.756 114.554 0.011 0.000 2.858 286 T HA 0.672 5.022 4.350 0.000 0.000 0.285 286 T C -1.110 173.507 174.700 -0.138 0.000 1.052 286 T CA -0.567 61.510 62.100 -0.038 0.000 1.009 286 T CB 1.326 70.178 68.868 -0.027 0.000 1.241 286 T HN 0.533 nan 8.240 nan 0.000 0.542 287 I N 1.032 121.493 120.570 -0.183 0.000 2.750 287 I HA 0.206 4.376 4.170 0.000 0.000 0.284 287 I C -1.367 174.638 176.117 -0.187 0.000 1.498 287 I CA -0.256 60.849 61.300 -0.325 0.000 1.078 287 I CB 1.917 39.546 38.000 -0.617 0.000 1.423 287 I HN 0.523 nan 8.210 nan 0.000 0.423 288 Q N 5.631 125.348 119.800 -0.137 0.000 2.286 288 Q HA 0.259 4.599 4.340 0.000 0.000 0.265 288 Q C 0.149 176.188 176.000 0.064 0.000 1.080 288 Q CA 0.181 55.963 55.803 -0.036 0.000 0.906 288 Q CB 0.581 29.311 28.738 -0.013 0.000 1.227 288 Q HN 0.784 nan 8.270 nan 0.000 0.409 289 T N -0.621 113.940 114.554 0.013 0.000 2.802 289 T HA 0.013 4.363 4.350 0.000 0.000 0.305 289 T C 1.247 175.887 174.700 -0.100 0.000 1.053 289 T CA -0.686 61.389 62.100 -0.041 0.000 1.058 289 T CB 0.606 69.400 68.868 -0.124 0.000 0.988 289 T HN 0.531 nan 8.240 nan 0.000 0.539 290 I N 1.452 121.798 120.570 -0.373 0.000 2.361 290 I HA -0.102 4.068 4.170 0.000 0.000 0.251 290 I C 1.812 177.565 176.117 -0.607 0.000 1.133 290 I CA 1.751 62.754 61.300 -0.495 0.000 1.413 290 I CB -0.855 36.658 38.000 -0.811 0.000 1.073 290 I HN 0.901 nan 8.210 nan 0.000 0.424 291 D N -0.850 119.133 120.400 -0.694 0.000 2.347 291 D HA 0.162 4.802 4.640 0.000 0.000 0.215 291 D C 1.766 178.032 176.300 -0.057 0.000 0.976 291 D CA 0.955 54.741 54.000 -0.356 0.000 0.884 291 D CB -0.089 40.662 40.800 -0.081 0.000 0.915 291 D HN 0.460 nan 8.370 nan 0.000 0.526 292 G N 0.489 109.243 108.800 -0.075 0.000 2.491 292 G HA2 -0.272 3.688 3.960 0.000 0.000 0.203 292 G HA3 -0.272 3.688 3.960 0.000 0.000 0.203 292 G C 0.514 175.409 174.900 -0.007 0.000 1.052 292 G CA -0.170 44.924 45.100 -0.010 0.000 0.675 292 G HN 0.632 nan 8.290 nan 0.000 0.504 293 R N 1.084 121.578 120.500 -0.011 0.000 2.863 293 R HA 0.498 4.838 4.340 0.000 0.000 0.273 293 R C 0.235 176.525 176.300 -0.016 0.000 1.057 293 R CA 0.746 56.843 56.100 -0.006 0.000 1.191 293 R CB -0.071 30.230 30.300 0.001 0.000 1.104 293 R HN 0.591 nan 8.270 nan 0.000 0.519 294 T N -0.437 114.110 114.554 -0.012 0.000 2.823 294 T HA 0.454 4.804 4.350 0.000 0.000 0.279 294 T C -0.692 173.998 174.700 -0.016 0.000 0.998 294 T CA -1.018 61.069 62.100 -0.022 0.000 0.994 294 T CB 1.316 70.173 68.868 -0.019 0.000 0.960 294 T HN 0.401 nan 8.240 nan 0.000 0.448 295 L N 5.493 126.695 121.223 -0.035 0.000 2.322 295 L HA 0.650 4.990 4.340 0.000 0.000 0.281 295 L C -2.411 174.455 176.870 -0.007 0.000 1.014 295 L CA -2.226 52.605 54.840 -0.016 0.000 0.815 295 L CB 1.866 43.893 42.059 -0.054 0.000 1.247 295 L HN 0.537 nan 8.230 nan 0.000 0.421 296 P HA 0.206 nan 4.420 nan 0.000 0.293 296 P C -1.192 176.189 177.300 0.135 0.000 1.313 296 P CA -0.203 62.942 63.100 0.075 0.000 0.787 296 P CB 0.790 32.536 31.700 0.077 0.000 0.910 297 L N 3.646 124.955 121.223 0.143 0.000 2.287 297 L HA 0.317 4.657 4.340 0.000 0.000 0.280 297 L C 0.631 177.722 176.870 0.369 0.000 1.055 297 L CA -0.159 54.842 54.840 0.267 0.000 0.863 297 L CB 0.636 42.830 42.059 0.226 0.000 1.245 297 L HN 0.439 nan 8.230 nan 0.000 0.432 298 S N 3.100 118.934 115.700 0.222 0.000 2.548 298 S HA 0.863 5.333 4.470 0.000 0.000 0.286 298 S C -0.707 173.761 174.600 -0.219 0.000 1.098 298 S CA -0.953 57.245 58.200 -0.004 0.000 0.930 298 S CB 3.145 66.349 63.200 0.007 0.000 1.070 298 S HN 0.603 nan 8.310 nan 0.000 0.480 299 R N 0.310 120.447 120.500 -0.605 0.000 2.707 299 R HA 0.688 5.028 4.340 0.000 0.000 0.272 299 R C -0.662 175.362 176.300 -0.460 0.000 1.011 299 R CA -0.570 55.197 56.100 -0.555 0.000 0.893 299 R CB 2.015 31.802 30.300 -0.855 0.000 1.233 299 R HN 0.572 nan 8.270 nan 0.000 0.464 300 V N 1.250 121.001 119.914 -0.271 0.000 3.539 300 V HA 0.286 4.406 4.120 0.000 0.000 0.262 300 V C -0.633 175.371 176.094 -0.150 0.000 1.381 300 V CA 0.600 62.789 62.300 -0.186 0.000 1.060 300 V CB 0.781 32.533 31.823 -0.119 0.000 0.842 300 V HN 0.590 nan 8.190 nan 0.000 0.445 301 Q N 2.642 122.354 119.800 -0.147 0.000 2.222 301 Q HA 0.411 4.751 4.340 0.000 0.000 0.252 301 Q C -2.466 173.469 176.000 -0.108 0.000 0.926 301 Q CA -2.236 53.505 55.803 -0.104 0.000 0.899 301 Q CB 0.879 29.570 28.738 -0.079 0.000 1.250 301 Q HN 0.273 nan 8.270 nan 0.000 0.441 302 P HA 0.005 nan 4.420 nan 0.000 0.267 302 P C -0.497 176.768 177.300 -0.059 0.000 1.201 302 P CA 0.033 63.095 63.100 -0.063 0.000 0.775 302 P CB 0.572 32.240 31.700 -0.053 0.000 0.854 303 V N 2.259 122.139 119.914 -0.056 0.000 2.513 303 V HA 0.192 4.312 4.120 0.000 0.000 0.299 303 V C 0.425 176.482 176.094 -0.061 0.000 1.035 303 V CA -0.616 61.621 62.300 -0.104 0.000 0.889 303 V CB 1.330 32.994 31.823 -0.266 0.000 0.988 303 V HN 0.417 nan 8.190 nan 0.000 0.440 304 Q N 5.826 125.604 119.800 -0.037 0.000 2.286 304 Q HA 0.233 4.573 4.340 0.000 0.000 0.265 304 Q C -1.755 174.257 176.000 0.020 0.000 1.080 304 Q CA -1.684 54.125 55.803 0.010 0.000 0.906 304 Q CB 1.247 30.000 28.738 0.026 0.000 1.227 304 Q HN 0.390 nan 8.270 nan 0.000 0.409 305 P HA -0.212 nan 4.420 nan 0.000 0.218 305 P C 0.068 177.431 177.300 0.106 0.000 1.150 305 P CA 1.503 64.647 63.100 0.074 0.000 0.841 305 P CB 0.317 32.056 31.700 0.064 0.000 0.784 306 S N -2.458 113.290 115.700 0.080 0.000 2.597 306 S HA 0.075 4.545 4.470 0.000 0.000 0.224 306 S C 0.839 175.506 174.600 0.111 0.000 0.955 306 S CA -0.473 57.776 58.200 0.083 0.000 0.933 306 S CB -0.589 62.639 63.200 0.047 0.000 0.788 306 S HN 0.218 nan 8.310 nan 0.000 0.488 307 Q N 2.000 121.891 119.800 0.151 0.000 2.407 307 Q HA 0.374 4.714 4.340 0.000 0.000 0.214 307 Q C -0.943 175.215 176.000 0.263 0.000 1.043 307 Q CA -0.035 55.873 55.803 0.175 0.000 0.983 307 Q CB 0.704 29.526 28.738 0.140 0.000 1.211 307 Q HN 0.366 nan 8.270 nan 0.000 0.564 308 T N -0.413 114.282 114.554 0.236 0.000 3.335 308 T HA 0.380 4.730 4.350 0.000 0.000 0.321 308 T C -0.989 173.850 174.700 0.231 0.000 0.960 308 T CA -0.827 61.406 62.100 0.221 0.000 1.034 308 T CB 1.325 70.270 68.868 0.129 0.000 1.040 308 T HN 0.359 nan 8.240 nan 0.000 0.454 309 S N 2.528 118.421 115.700 0.322 0.000 2.525 309 S HA 0.629 5.099 4.470 0.000 0.000 0.278 309 S C 0.260 175.054 174.600 0.324 0.000 1.234 309 S CA -0.633 57.760 58.200 0.322 0.000 1.058 309 S CB 0.834 64.331 63.200 0.495 0.000 0.983 309 S HN 0.789 nan 8.310 nan 0.000 0.495 310 T N 3.630 118.298 114.554 0.190 0.000 2.749 310 T HA 0.369 4.719 4.350 0.000 0.000 0.287 310 T C -0.953 173.813 174.700 0.110 0.000 0.970 310 T CA -0.220 61.987 62.100 0.178 0.000 0.980 310 T CB 0.126 69.040 68.868 0.078 0.000 0.924 310 T HN 0.488 nan 8.240 nan 0.000 0.456 311 Y N 3.224 123.544 120.300 0.033 0.000 2.721 311 Y HA 0.310 4.860 4.550 0.000 0.000 0.328 311 Y C -2.287 173.615 175.900 0.002 0.000 1.003 311 Y CA -2.751 55.362 58.100 0.021 0.000 1.275 311 Y CB 0.800 39.272 38.460 0.021 0.000 1.097 311 Y HN 0.471 nan 8.280 nan 0.000 0.514 312 P HA -0.043 nan 4.420 nan 0.000 0.266 312 P C 0.910 178.239 177.300 0.048 0.000 1.193 312 P CA 1.386 64.514 63.100 0.046 0.000 0.770 312 P CB 0.672 32.381 31.700 0.015 0.000 0.836 313 G N 1.676 110.497 108.800 0.035 0.000 2.180 313 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 313 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 313 G C 0.768 175.684 174.900 0.027 0.000 0.989 313 G CA 0.033 45.154 45.100 0.034 0.000 0.692 313 G HN 0.552 nan 8.290 nan 0.000 0.526 314 Q N -0.218 119.587 119.800 0.008 0.000 2.219 314 Q HA 0.278 4.618 4.340 0.000 0.000 0.209 314 Q C 1.765 177.676 176.000 -0.149 0.000 0.854 314 Q CA 0.697 56.466 55.803 -0.057 0.000 0.960 314 Q CB 0.745 29.467 28.738 -0.027 0.000 1.116 314 Q HN 0.571 nan 8.270 nan 0.000 0.500 315 G N 0.325 109.073 108.800 -0.086 0.000 2.928 315 G HA2 0.340 4.300 3.960 0.000 0.000 0.163 315 G HA3 0.340 4.300 3.960 0.000 0.000 0.163 315 G C 0.227 175.079 174.900 -0.079 0.000 1.573 315 G CA -0.242 44.786 45.100 -0.121 0.000 1.084 315 G HN 0.033 nan 8.290 nan 0.000 0.569 316 M N 1.465 121.067 119.600 0.002 0.000 2.598 316 M HA 0.346 4.826 4.480 0.000 0.000 0.317 316 M C -2.487 173.885 176.300 0.121 0.000 1.179 316 M CA -2.485 52.884 55.300 0.115 0.000 0.936 316 M CB 1.688 34.330 32.600 0.070 0.000 1.713 316 M HN 0.171 nan 8.290 nan 0.000 0.460 317 P HA 0.038 nan 4.420 nan 0.000 0.266 317 P C -0.007 177.310 177.300 0.029 0.000 1.215 317 P CA 0.095 63.214 63.100 0.031 0.000 0.763 317 P CB -0.410 31.243 31.700 -0.078 0.000 0.806 318 T N 2.215 116.784 114.554 0.025 0.000 2.788 318 T HA 0.025 4.375 4.350 0.000 0.000 0.333 318 T C -1.672 173.051 174.700 0.037 0.000 1.090 318 T CA -0.705 61.413 62.100 0.031 0.000 1.094 318 T CB -0.523 68.358 68.868 0.023 0.000 0.999 318 T HN 0.221 nan 8.240 nan 0.000 0.549 319 P HA 0.051 nan 4.420 nan 0.000 0.225 319 P C 1.404 178.739 177.300 0.058 0.000 1.156 319 P CA 0.368 63.512 63.100 0.074 0.000 0.787 319 P CB 0.157 31.902 31.700 0.075 0.000 0.802 320 K N 0.498 120.920 120.400 0.036 0.000 2.051 320 K HA 0.030 4.350 4.320 0.000 0.000 0.212 320 K C 0.412 177.020 176.600 0.014 0.000 1.032 320 K CA 0.919 57.222 56.287 0.026 0.000 0.982 320 K CB -0.939 31.573 32.500 0.019 0.000 1.002 320 K HN -0.084 nan 8.250 nan 0.000 0.452 321 N N 1.050 119.752 118.700 0.004 0.000 2.469 321 N HA 0.240 4.980 4.740 0.000 0.000 0.253 321 N C -2.292 173.206 175.510 -0.020 0.000 0.970 321 N CA -1.760 51.284 53.050 -0.009 0.000 0.940 321 N CB 1.556 40.038 38.487 -0.009 0.000 1.128 321 N HN 0.001 nan 8.380 nan 0.000 0.503 322 P HA -0.174 nan 4.420 nan 0.000 0.222 322 P C 0.628 177.893 177.300 -0.059 0.000 1.139 322 P CA 1.132 64.192 63.100 -0.067 0.000 0.790 322 P CB 0.295 31.929 31.700 -0.109 0.000 0.757 323 S N -1.757 113.918 115.700 -0.040 0.000 2.400 323 S HA -0.119 4.351 4.470 0.000 0.000 0.232 323 S C 1.076 175.668 174.600 -0.014 0.000 1.025 323 S CA 1.004 59.186 58.200 -0.029 0.000 0.993 323 S CB -0.406 62.782 63.200 -0.021 0.000 0.808 323 S HN 0.256 nan 8.310 nan 0.000 0.478 324 Q N 0.779 120.574 119.800 -0.008 0.000 2.230 324 Q HA 0.506 4.846 4.340 0.000 0.000 0.248 324 Q C -0.281 175.728 176.000 0.015 0.000 0.915 324 Q CA 0.202 56.009 55.803 0.005 0.000 0.900 324 Q CB 1.181 29.924 28.738 0.007 0.000 1.229 324 Q HN 0.306 nan 8.270 nan 0.000 0.439 325 R N -0.318 120.198 120.500 0.027 0.000 2.651 325 R HA 0.536 4.876 4.340 0.000 0.000 0.278 325 R C -0.002 176.316 176.300 0.030 0.000 1.010 325 R CA -0.675 55.449 56.100 0.041 0.000 0.896 325 R CB 1.731 32.073 30.300 0.070 0.000 1.211 325 R HN 0.768 nan 8.270 nan 0.000 0.456 326 G N 1.394 110.210 108.800 0.026 0.000 2.684 326 G HA2 0.039 3.999 3.960 0.000 0.000 0.255 326 G HA3 0.039 3.999 3.960 0.000 0.000 0.255 326 G C -0.230 174.675 174.900 0.009 0.000 1.219 326 G CA -0.458 44.651 45.100 0.016 0.000 0.901 326 G HN 0.562 nan 8.290 nan 0.000 0.548 327 N N -1.567 117.141 118.700 0.014 0.000 2.364 327 N HA 0.449 5.189 4.740 0.000 0.000 0.264 327 N C -0.473 175.040 175.510 0.005 0.000 1.263 327 N CA -0.570 52.496 53.050 0.026 0.000 0.959 327 N CB 1.016 39.531 38.487 0.046 0.000 1.204 327 N HN 0.434 nan 8.380 nan 0.000 0.550 328 L N 0.655 121.900 121.223 0.036 0.000 2.319 328 L HA 0.530 4.870 4.340 0.000 0.000 0.281 328 L C -1.583 175.338 176.870 0.084 0.000 1.005 328 L CA -0.473 54.366 54.840 -0.002 0.000 0.828 328 L CB 0.592 42.624 42.059 -0.046 0.000 1.227 328 L HN 0.359 nan 8.230 nan 0.000 0.415 329 I N 6.180 126.791 120.570 0.069 0.000 2.353 329 I HA 0.375 4.545 4.170 0.000 0.000 0.293 329 I C -0.180 175.985 176.117 0.080 0.000 0.992 329 I CA -0.550 60.806 61.300 0.095 0.000 1.268 329 I CB 1.572 39.611 38.000 0.066 0.000 1.387 329 I HN 0.319 nan 8.210 nan 0.000 0.478 330 V N 7.454 127.408 119.914 0.067 0.000 2.417 330 V HA 0.432 4.552 4.120 0.000 0.000 0.291 330 V C 0.353 176.307 176.094 -0.233 0.000 1.024 330 V CA -0.784 61.480 62.300 -0.060 0.000 0.861 330 V CB 1.832 33.601 31.823 -0.090 0.000 0.985 330 V HN 0.647 nan 8.190 nan 0.000 0.436 331 K N 3.465 123.647 120.400 -0.364 0.000 2.280 331 K HA 0.678 4.998 4.320 0.000 0.000 0.234 331 K C -1.590 174.620 176.600 -0.651 0.000 1.028 331 K CA -0.740 55.346 56.287 -0.334 0.000 0.882 331 K CB 2.314 34.724 32.500 -0.151 0.000 1.194 331 K HN 0.500 nan 8.250 nan 0.000 0.458 332 Y N -0.065 120.220 120.300 -0.024 0.000 2.512 332 Y HA 0.325 4.875 4.550 0.000 0.000 0.348 332 Y C -0.139 175.732 175.900 -0.049 0.000 0.990 332 Y CA -0.951 57.122 58.100 -0.045 0.000 1.033 332 Y CB 2.039 40.500 38.460 0.001 0.000 1.259 332 Y HN 0.405 nan 8.280 nan 0.000 0.461 333 K N 1.919 122.369 120.400 0.082 0.000 2.624 333 K HA 0.463 4.783 4.320 0.000 0.000 0.200 333 K C -1.867 174.777 176.600 0.073 0.000 1.036 333 K CA -0.449 55.863 56.287 0.042 0.000 1.029 333 K CB 0.977 33.462 32.500 -0.025 0.000 1.317 333 K HN 0.530 nan 8.250 nan 0.000 0.555 334 V N 3.586 123.570 119.914 0.118 0.000 2.415 334 V HA 0.147 4.267 4.120 0.000 0.000 0.267 334 V C -0.372 175.843 176.094 0.201 0.000 1.042 334 V CA -0.318 62.079 62.300 0.163 0.000 1.000 334 V CB 0.560 32.516 31.823 0.222 0.000 1.015 334 V HN 0.756 nan 8.190 nan 0.000 0.478 335 D N 6.729 127.229 120.400 0.166 0.000 2.429 335 D HA -0.009 4.631 4.640 0.000 0.000 0.253 335 D C -0.346 176.090 176.300 0.227 0.000 1.294 335 D CA 0.263 54.356 54.000 0.154 0.000 1.063 335 D CB -0.278 40.581 40.800 0.099 0.000 1.096 335 D HN 0.604 nan 8.370 nan 0.000 0.516 336 Y N 2.987 123.315 120.300 0.048 0.000 2.326 336 Y HA 0.236 4.786 4.550 0.000 0.000 0.333 336 Y C -1.401 174.411 175.900 -0.147 0.000 1.240 336 Y CA -1.717 56.360 58.100 -0.038 0.000 1.365 336 Y CB 0.267 38.702 38.460 -0.042 0.000 1.289 336 Y HN 0.351 nan 8.280 nan 0.000 0.548 337 P HA 0.057 nan 4.420 nan 0.000 0.269 337 P C 0.421 177.671 177.300 -0.083 0.000 1.217 337 P CA 0.354 63.279 63.100 -0.292 0.000 0.783 337 P CB 0.711 32.091 31.700 -0.534 0.000 0.898 338 I N -1.036 119.498 120.570 -0.060 0.000 3.445 338 I HA 0.032 4.202 4.170 0.000 0.000 0.288 338 I C 0.881 176.984 176.117 -0.024 0.000 1.198 338 I CA 0.688 61.977 61.300 -0.018 0.000 1.417 338 I CB 0.425 38.418 38.000 -0.012 0.000 1.205 338 I HN 0.333 nan 8.210 nan 0.000 0.448 339 S N -0.597 115.077 115.700 -0.043 0.000 2.697 339 S HA 0.670 5.141 4.470 0.000 0.000 0.289 339 S C -1.247 173.319 174.600 -0.057 0.000 1.149 339 S CA -0.495 57.683 58.200 -0.037 0.000 0.850 339 S CB 1.702 64.886 63.200 -0.026 0.000 1.151 339 S HN -0.005 nan 8.310 nan 0.000 0.491 340 L N 2.409 123.604 121.223 -0.046 0.000 2.303 340 L HA 0.685 5.025 4.340 0.000 0.000 0.256 340 L C -0.960 175.890 176.870 -0.033 0.000 1.034 340 L CA -0.429 54.380 54.840 -0.052 0.000 0.832 340 L CB 2.184 44.211 42.059 -0.053 0.000 1.403 340 L HN 0.966 nan 8.230 nan 0.000 0.419 341 N N -1.891 116.792 118.700 -0.029 0.000 2.328 341 N HA 0.339 5.079 4.740 0.000 0.000 0.299 341 N C 0.031 175.534 175.510 -0.012 0.000 1.179 341 N CA -0.670 52.369 53.050 -0.018 0.000 0.793 341 N CB 0.913 39.391 38.487 -0.015 0.000 1.366 341 N HN 0.533 nan 8.380 nan 0.000 0.493 342 D N 0.243 120.638 120.400 -0.008 0.000 2.192 342 D HA -0.354 4.286 4.640 0.000 0.000 0.189 342 D C 1.547 177.845 176.300 -0.003 0.000 1.007 342 D CA 2.438 56.436 54.000 -0.005 0.000 0.859 342 D CB -0.379 40.419 40.800 -0.003 0.000 0.936 342 D HN 0.697 nan 8.370 nan 0.000 0.447 343 A N 1.385 124.203 122.820 -0.003 0.000 1.835 343 A HA -0.256 4.064 4.320 0.000 0.000 0.215 343 A C 2.253 179.838 177.584 0.001 0.000 1.199 343 A CA 1.831 53.868 52.037 0.000 0.000 0.615 343 A CB -0.885 18.116 19.000 0.001 0.000 0.838 343 A HN 0.253 nan 8.150 nan 0.000 0.444 344 Q N -0.193 119.606 119.800 -0.002 0.000 2.133 344 Q HA -0.255 4.085 4.340 0.000 0.000 0.208 344 Q C 2.141 178.140 176.000 -0.001 0.000 0.991 344 Q CA 1.849 57.651 55.803 -0.001 0.000 0.867 344 Q CB -0.360 28.366 28.738 -0.020 0.000 0.911 344 Q HN 0.629 nan 8.270 nan 0.000 0.417 345 K N 0.792 121.188 120.400 -0.006 0.000 2.015 345 K HA -0.205 4.115 4.320 0.000 0.000 0.216 345 K C 2.164 178.768 176.600 0.006 0.000 1.052 345 K CA 1.707 57.993 56.287 -0.003 0.000 0.937 345 K CB -0.269 32.229 32.500 -0.004 0.000 0.719 345 K HN 0.191 nan 8.250 nan 0.000 0.446 346 R N 0.426 120.930 120.500 0.006 0.000 2.096 346 R HA -0.168 4.172 4.340 0.000 0.000 0.240 346 R C 2.484 178.791 176.300 0.012 0.000 1.139 346 R CA 1.424 57.529 56.100 0.008 0.000 0.952 346 R CB -0.601 29.702 30.300 0.006 0.000 0.854 346 R HN 0.260 nan 8.270 nan 0.000 0.436 347 A N 1.329 124.157 122.820 0.014 0.000 1.873 347 A HA -0.202 4.118 4.320 0.000 0.000 0.218 347 A C 2.134 179.733 177.584 0.025 0.000 1.193 347 A CA 1.648 53.697 52.037 0.019 0.000 0.629 347 A CB -0.482 18.532 19.000 0.023 0.000 0.826 347 A HN 0.144 nan 8.150 nan 0.000 0.447 348 I N 0.264 120.852 120.570 0.031 0.000 2.252 348 I HA -0.110 4.060 4.170 0.000 0.000 0.245 348 I C 1.283 177.419 176.117 0.032 0.000 1.102 348 I CA 0.761 62.086 61.300 0.041 0.000 1.385 348 I CB -0.564 37.464 38.000 0.047 0.000 1.064 348 I HN 0.312 nan 8.210 nan 0.000 0.414 349 D N 0.000 120.414 120.400 0.024 0.000 6.856 349 D HA 0.000 4.640 4.640 0.000 0.000 0.175 349 D CA 0.000 54.012 54.000 0.020 0.000 0.868 349 D CB 0.000 40.809 40.800 0.015 0.000 0.688 349 D HN 0.000 nan 8.370 nan 0.000 0.683