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 3p5g_1_D DATA FIRST_RESID 197 DATA SEQUENCE QGWKYFKGNF YYFSLIPKTW YSAEQFcVSR NSHLTSVTSE SEQEFLYKTA DATA SEQUENCE GGLIYWIGLT KAGMEGDWSW VDDTPFNKVQ SARFWIPGEP NNAGNNEHcG DATA SEQUENCE NIKAPSLQAW NDAPcDKTFL FIcKRPYVP 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 197 Q HA 0.000 nan 4.340 nan 0.000 0.214 197 Q C 0.000 176.199 176.000 0.332 0.000 1.003 197 Q CA 0.000 56.014 55.803 0.352 0.000 1.022 197 Q CB 0.000 28.854 28.738 0.194 0.000 1.108 198 G N -0.453 108.503 108.800 0.260 0.000 2.163 198 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.213 198 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.213 198 G C -0.910 174.060 174.900 0.118 0.000 0.991 198 G CA -0.268 44.899 45.100 0.111 0.000 0.653 198 G HN 0.306 nan 8.290 nan 0.000 0.518 199 W N 1.614 123.070 121.300 0.260 0.000 2.238 199 W HA 0.624 5.279 4.660 -0.009 0.000 0.321 199 W C 0.788 177.588 176.519 0.469 0.000 1.293 199 W CA -0.260 57.305 57.345 0.365 0.000 1.204 199 W CB 0.668 30.245 29.460 0.195 0.000 1.167 199 W HN 0.001 nan 8.180 nan 0.000 0.553 200 K N 3.033 123.906 120.400 0.789 0.000 2.182 200 K HA 0.288 4.603 4.320 -0.009 0.000 0.262 200 K C -1.229 175.867 176.600 0.827 0.000 0.957 200 K CA -1.154 55.559 56.287 0.710 0.000 0.842 200 K CB 1.591 34.445 32.500 0.589 0.000 1.099 200 K HN 0.367 nan 8.250 nan 0.000 0.438 201 Y N 2.959 123.535 120.300 0.460 0.000 2.320 201 Y HA 0.418 4.964 4.550 -0.007 0.000 0.334 201 Y C -1.273 174.655 175.900 0.048 0.000 1.055 201 Y CA -0.832 57.339 58.100 0.119 0.000 1.143 201 Y CB 0.625 39.045 38.460 -0.066 0.000 1.193 201 Y HN 0.552 nan 8.280 nan 0.000 0.477 202 F N 6.284 125.741 119.950 -0.822 0.000 2.689 202 F HA 0.322 4.845 4.527 -0.008 0.000 0.332 202 F C -0.661 174.679 175.800 -0.766 0.000 1.209 202 F CA -1.335 56.150 58.000 -0.857 0.000 1.028 202 F CB 0.957 39.121 39.000 -1.393 0.000 1.291 202 F HN 0.628 nan 8.300 nan 0.000 0.500 203 K N 4.925 124.533 120.400 -1.320 0.000 3.490 203 K HA -0.187 4.128 4.320 -0.009 0.000 0.273 203 K C 0.871 177.092 176.600 -0.631 0.000 0.916 203 K CA 1.026 56.746 56.287 -0.945 0.000 0.718 203 K CB -1.580 30.286 32.500 -1.056 0.000 1.477 203 K HN 1.517 nan 8.250 nan 0.000 0.452 204 G N -0.479 107.884 108.800 -0.728 0.000 2.159 204 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.256 204 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.256 204 G C -0.191 174.551 174.900 -0.263 0.000 0.977 204 G CA 0.286 45.193 45.100 -0.321 0.000 0.652 204 G HN 0.494 nan 8.290 nan 0.000 0.531 205 N N -0.861 117.559 118.700 -0.466 0.000 2.262 205 N HA 0.705 5.440 4.740 -0.009 0.000 0.295 205 N C -1.289 174.003 175.510 -0.363 0.000 1.161 205 N CA -0.455 52.399 53.050 -0.327 0.000 0.767 205 N CB 1.434 39.705 38.487 -0.359 0.000 1.499 205 N HN -0.024 nan 8.380 nan 0.000 0.476 206 F N 1.014 120.955 119.950 -0.016 0.000 2.450 206 F HA 0.474 4.996 4.527 -0.009 0.000 0.332 206 F C -0.362 175.614 175.800 0.292 0.000 1.093 206 F CA -0.357 57.819 58.000 0.294 0.000 1.003 206 F CB 0.956 40.133 39.000 0.294 0.000 1.151 206 F HN 0.306 nan 8.300 nan 0.000 0.474 207 Y N 1.456 122.294 120.300 0.896 0.000 2.425 207 Y HA 0.400 4.945 4.550 -0.008 0.000 0.344 207 Y C -1.228 174.953 175.900 0.468 0.000 0.969 207 Y CA -1.183 57.314 58.100 0.662 0.000 1.052 207 Y CB 1.790 40.613 38.460 0.606 0.000 1.215 207 Y HN 0.491 nan 8.280 nan 0.000 0.451 208 Y N 3.549 123.827 120.300 -0.037 0.000 2.328 208 Y HA 0.544 5.088 4.550 -0.009 0.000 0.333 208 Y C -1.686 174.058 175.900 -0.259 0.000 0.958 208 Y CA -1.519 56.293 58.100 -0.479 0.000 1.167 208 Y CB 0.598 38.256 38.460 -1.336 0.000 1.151 208 Y HN 0.542 nan 8.280 nan 0.000 0.470 209 F N 5.178 124.798 119.950 -0.550 0.000 2.361 209 F HA 0.287 4.808 4.527 -0.010 0.000 0.364 209 F C 0.726 176.172 175.800 -0.589 0.000 1.120 209 F CA -0.721 57.002 58.000 -0.461 0.000 1.102 209 F CB 1.048 39.778 39.000 -0.449 0.000 1.183 209 F HN 0.546 nan 8.300 nan 0.000 0.476 210 S N 3.840 119.265 115.700 -0.457 0.000 2.584 210 S HA 0.290 4.755 4.470 -0.009 0.000 0.270 210 S C 0.511 174.919 174.600 -0.321 0.000 1.346 210 S CA -0.561 57.254 58.200 -0.643 0.000 1.018 210 S CB 0.979 63.318 63.200 -1.435 0.000 0.899 210 S HN 0.739 nan 8.310 nan 0.000 0.542 211 L N 0.629 121.687 121.223 -0.274 0.000 2.638 211 L HA 0.452 4.787 4.340 -0.009 0.000 0.232 211 L C -0.181 176.613 176.870 -0.128 0.000 1.099 211 L CA 0.104 54.851 54.840 -0.156 0.000 0.883 211 L CB 0.023 42.016 42.059 -0.111 0.000 1.136 211 L HN 0.598 nan 8.230 nan 0.000 0.492 212 I N 0.484 120.965 120.570 -0.148 0.000 2.441 212 I HA 0.346 4.511 4.170 -0.009 0.000 0.295 212 I C -2.419 173.704 176.117 0.009 0.000 0.994 212 I CA -2.063 59.203 61.300 -0.058 0.000 1.144 212 I CB 2.034 40.022 38.000 -0.020 0.000 1.314 212 I HN -0.250 nan 8.210 nan 0.000 0.445 213 P HA 0.443 nan 4.420 nan 0.000 0.282 213 P C -1.343 176.078 177.300 0.202 0.000 1.249 213 P CA -0.673 62.504 63.100 0.129 0.000 0.806 213 P CB 0.944 32.655 31.700 0.019 0.000 0.984 214 K N -0.219 120.375 120.400 0.323 0.000 2.533 214 K HA 0.465 4.780 4.320 -0.009 0.000 0.272 214 K C -0.179 176.639 176.600 0.364 0.000 0.985 214 K CA -0.790 55.634 56.287 0.230 0.000 0.876 214 K CB 1.585 34.121 32.500 0.061 0.000 1.452 214 K HN 0.448 nan 8.250 nan 0.000 0.439 215 T N -2.369 112.335 114.554 0.249 0.000 2.802 215 T HA -0.018 4.327 4.350 -0.009 0.000 0.305 215 T C 0.992 175.741 174.700 0.081 0.000 1.053 215 T CA -0.244 62.042 62.100 0.309 0.000 1.058 215 T CB 0.450 69.436 68.868 0.197 0.000 0.988 215 T HN 0.777 nan 8.240 nan 0.000 0.539 216 W N 0.649 121.661 121.300 -0.479 0.000 2.318 216 W HA -0.203 4.453 4.660 -0.007 0.000 0.313 216 W C 2.146 178.452 176.519 -0.355 0.000 1.221 216 W CA 1.415 58.193 57.345 -0.945 0.000 1.266 216 W CB -0.540 28.199 29.460 -1.200 0.000 1.150 216 W HN 0.845 nan 8.180 nan 0.000 0.496 217 Y N 0.534 120.846 120.300 0.020 0.000 2.263 217 Y HA -0.123 4.421 4.550 -0.009 0.000 0.292 217 Y C 2.618 178.416 175.900 -0.171 0.000 1.130 217 Y CA 2.155 60.229 58.100 -0.042 0.000 1.179 217 Y CB -0.745 37.797 38.460 0.138 0.000 0.998 217 Y HN -0.176 nan 8.280 nan 0.000 0.532 218 S N 0.065 115.678 115.700 -0.144 0.000 2.382 218 S HA -0.181 4.284 4.470 -0.009 0.000 0.228 218 S C 2.264 176.631 174.600 -0.389 0.000 1.027 218 S CA 0.912 58.987 58.200 -0.208 0.000 0.991 218 S CB -0.664 62.505 63.200 -0.051 0.000 0.823 218 S HN 0.609 nan 8.310 nan 0.000 0.469 219 A N 1.629 124.119 122.820 -0.550 0.000 1.877 219 A HA -0.172 4.143 4.320 -0.009 0.000 0.216 219 A C 2.035 179.148 177.584 -0.786 0.000 1.186 219 A CA 2.001 53.418 52.037 -1.033 0.000 0.620 219 A CB -0.759 17.656 19.000 -0.975 0.000 0.822 219 A HN 0.482 nan 8.150 nan 0.000 0.443 220 E N -0.219 119.516 120.200 -0.775 0.000 2.085 220 E HA -0.223 4.122 4.350 -0.009 0.000 0.194 220 E C 2.130 178.439 176.600 -0.485 0.000 0.994 220 E CA 1.773 57.784 56.400 -0.648 0.000 0.801 220 E CB -0.289 28.915 29.700 -0.827 0.000 0.743 220 E HN 0.551 nan 8.360 nan 0.000 0.453 221 Q N -0.628 118.823 119.800 -0.582 0.000 2.135 221 Q HA -0.165 4.170 4.340 -0.009 0.000 0.204 221 Q C 2.176 178.042 176.000 -0.223 0.000 0.981 221 Q CA 1.471 57.032 55.803 -0.403 0.000 0.856 221 Q CB -0.512 27.992 28.738 -0.389 0.000 0.902 221 Q HN 0.438 nan 8.270 nan 0.000 0.425 222 F N 0.546 120.292 119.950 -0.339 0.000 2.102 222 F HA -0.256 4.266 4.527 -0.008 0.000 0.298 222 F C 2.359 178.064 175.800 -0.158 0.000 1.105 222 F CA 1.313 59.184 58.000 -0.215 0.000 1.239 222 F CB -0.249 38.622 39.000 -0.216 0.000 0.991 222 F HN 0.056 nan 8.300 nan 0.000 0.474 223 c N -0.433 118.177 118.600 0.017 0.000 2.429 223 c HA -0.153 4.412 4.570 -0.009 0.000 0.277 223 c C 2.811 176.801 174.090 -0.167 0.000 1.262 223 c CA 1.022 57.355 56.329 0.007 0.000 1.733 223 c CB -1.247 41.287 42.510 0.041 0.000 2.010 223 c HN 0.416 nan 8.230 nan 0.000 0.483 224 V N 2.110 121.882 119.914 -0.236 0.000 2.392 224 V HA -0.206 3.909 4.120 -0.009 0.000 0.249 224 V C 2.638 178.589 176.094 -0.238 0.000 1.059 224 V CA 2.509 64.646 62.300 -0.271 0.000 1.051 224 V CB -0.947 30.744 31.823 -0.220 0.000 0.658 224 V HN 0.785 nan 8.190 nan 0.000 0.455 225 S N 0.323 115.867 115.700 -0.260 0.000 2.442 225 S HA -0.133 4.332 4.470 -0.009 0.000 0.236 225 S C 1.575 176.004 174.600 -0.284 0.000 1.007 225 S CA 0.756 58.796 58.200 -0.268 0.000 0.965 225 S CB -0.238 62.774 63.200 -0.313 0.000 0.773 225 S HN 0.525 nan 8.310 nan 0.000 0.504 226 R N 1.481 121.803 120.500 -0.296 0.000 2.609 226 R HA 0.308 4.643 4.340 -0.009 0.000 0.326 226 R C 0.065 176.257 176.300 -0.179 0.000 1.090 226 R CA 0.060 56.036 56.100 -0.206 0.000 1.072 226 R CB -1.438 28.797 30.300 -0.107 0.000 1.330 226 R HN 0.486 nan 8.270 nan 0.000 0.572 227 N N 1.021 119.597 118.700 -0.206 0.000 2.740 227 N HA -0.196 4.539 4.740 -0.009 0.000 0.248 227 N C -1.057 174.319 175.510 -0.224 0.000 1.062 227 N CA 0.942 53.862 53.050 -0.216 0.000 0.704 227 N CB -0.783 37.575 38.487 -0.216 0.000 0.968 227 N HN 0.525 nan 8.380 nan 0.000 0.547 228 S N -1.760 113.797 115.700 -0.237 0.000 2.776 228 S HA 0.712 5.177 4.470 -0.009 0.000 0.292 228 S C -1.047 173.339 174.600 -0.355 0.000 1.187 228 S CA -0.948 57.154 58.200 -0.163 0.000 0.834 228 S CB 2.434 65.707 63.200 0.122 0.000 1.199 228 S HN 0.216 nan 8.310 nan 0.000 0.514 229 H N -0.529 118.572 119.070 0.053 0.000 2.980 229 H HA 0.472 5.023 4.556 -0.008 0.000 0.367 229 H C -0.727 174.631 175.328 0.049 0.000 1.206 229 H CA -0.700 55.360 56.048 0.020 0.000 1.126 229 H CB 1.368 31.148 29.762 0.030 0.000 1.838 229 H HN 0.567 nan 8.280 nan 0.000 0.552 230 L N 1.381 122.680 121.223 0.126 0.000 2.559 230 L HA -0.059 4.276 4.340 -0.009 0.000 0.282 230 L C 1.241 178.216 176.870 0.175 0.000 1.232 230 L CA 0.660 55.564 54.840 0.108 0.000 0.885 230 L CB 0.170 42.192 42.059 -0.062 0.000 1.131 230 L HN 0.511 nan 8.230 nan 0.000 0.498 231 T N 2.486 117.138 114.554 0.164 0.000 2.916 231 T HA 0.151 4.496 4.350 -0.009 0.000 0.303 231 T C 0.426 175.117 174.700 -0.015 0.000 1.025 231 T CA -0.652 61.515 62.100 0.111 0.000 1.142 231 T CB 0.340 69.319 68.868 0.184 0.000 0.947 231 T HN 0.749 nan 8.240 nan 0.000 0.544 232 S N 3.243 118.789 115.700 -0.257 0.000 2.645 232 S HA 0.660 5.125 4.470 -0.009 0.000 0.266 232 S C -0.532 173.606 174.600 -0.771 0.000 1.258 232 S CA -0.847 56.740 58.200 -1.022 0.000 0.990 232 S CB 1.314 63.870 63.200 -1.075 0.000 0.967 232 S HN 0.560 nan 8.310 nan 0.000 0.556 233 V N 1.494 120.774 119.914 -1.057 0.000 2.488 233 V HA 0.509 4.624 4.120 -0.009 0.000 0.293 233 V C 0.377 176.449 176.094 -0.037 0.000 1.027 233 V CA -0.180 61.973 62.300 -0.244 0.000 0.862 233 V CB 1.333 33.238 31.823 0.137 0.000 1.008 233 V HN 1.201 nan 8.190 nan 0.000 0.428 234 T N -1.056 113.500 114.554 0.003 0.000 3.209 234 T HA 0.347 4.692 4.350 -0.009 0.000 0.295 234 T C 0.250 175.058 174.700 0.180 0.000 0.977 234 T CA 0.326 62.501 62.100 0.124 0.000 0.922 234 T CB 0.294 69.180 68.868 0.031 0.000 1.152 234 T HN 0.829 nan 8.240 nan 0.000 0.527 235 S N -0.393 115.406 115.700 0.165 0.000 2.570 235 S HA 0.488 4.953 4.470 -0.009 0.000 0.270 235 S C 0.603 175.327 174.600 0.206 0.000 1.149 235 S CA -0.531 57.796 58.200 0.211 0.000 0.837 235 S CB 2.148 65.437 63.200 0.147 0.000 1.124 235 S HN 0.150 nan 8.310 nan 0.000 0.465 236 E N 1.370 121.758 120.200 0.314 0.000 2.085 236 E HA -0.194 4.151 4.350 -0.009 0.000 0.194 236 E C 1.838 178.513 176.600 0.125 0.000 0.994 236 E CA 2.052 58.625 56.400 0.287 0.000 0.801 236 E CB -0.323 29.531 29.700 0.257 0.000 0.743 236 E HN 0.774 nan 8.360 nan 0.000 0.453 237 S N 0.062 115.847 115.700 0.141 0.000 2.382 237 S HA -0.232 4.233 4.470 -0.009 0.000 0.228 237 S C 2.055 176.714 174.600 0.099 0.000 1.027 237 S CA 1.366 59.664 58.200 0.164 0.000 0.991 237 S CB -0.273 63.084 63.200 0.261 0.000 0.823 237 S HN 0.434 nan 8.310 nan 0.000 0.469 238 E N 0.952 121.225 120.200 0.122 0.000 2.072 238 E HA -0.223 4.122 4.350 -0.009 0.000 0.191 238 E C 2.314 178.826 176.600 -0.148 0.000 0.985 238 E CA 1.151 57.547 56.400 -0.006 0.000 0.801 238 E CB -0.263 29.516 29.700 0.132 0.000 0.750 238 E HN 0.618 nan 8.360 nan 0.000 0.452 239 Q N 1.177 120.870 119.800 -0.178 0.000 2.096 239 Q HA -0.247 4.088 4.340 -0.009 0.000 0.204 239 Q C 1.907 177.847 176.000 -0.100 0.000 0.982 239 Q CA 2.232 57.904 55.803 -0.218 0.000 0.850 239 Q CB -0.156 28.226 28.738 -0.594 0.000 0.901 239 Q HN 0.375 nan 8.270 nan 0.000 0.422 240 E N -1.109 119.015 120.200 -0.127 0.000 2.051 240 E HA -0.211 4.134 4.350 -0.009 0.000 0.192 240 E C 1.752 178.020 176.600 -0.554 0.000 0.991 240 E CA 1.179 57.381 56.400 -0.330 0.000 0.799 240 E CB -0.363 29.244 29.700 -0.156 0.000 0.748 240 E HN 0.497 nan 8.360 nan 0.000 0.449 241 F N 1.369 120.940 119.950 -0.632 0.000 2.126 241 F HA -0.203 4.319 4.527 -0.009 0.000 0.299 241 F C 1.854 177.310 175.800 -0.573 0.000 1.096 241 F CA 1.486 59.021 58.000 -0.775 0.000 1.255 241 F CB -0.207 37.908 39.000 -1.475 0.000 0.997 241 F HN 0.011 nan 8.300 nan 0.000 0.479 242 L N -0.613 120.298 121.223 -0.519 0.000 2.044 242 L HA -0.210 4.125 4.340 -0.009 0.000 0.205 242 L C 2.619 179.343 176.870 -0.244 0.000 1.075 242 L CA 1.651 56.269 54.840 -0.370 0.000 0.747 242 L CB -1.268 40.704 42.059 -0.144 0.000 0.903 242 L HN 0.417 nan 8.230 nan 0.000 0.435 243 Y N 0.277 120.463 120.300 -0.190 0.000 2.242 243 Y HA -0.105 4.444 4.550 -0.002 0.000 0.291 243 Y C 2.275 178.074 175.900 -0.168 0.000 1.137 243 Y CA 0.745 58.772 58.100 -0.121 0.000 1.181 243 Y CB -0.714 37.704 38.460 -0.070 0.000 0.989 243 Y HN -0.067 nan 8.280 nan 0.000 0.527 244 K N 0.139 120.111 120.400 -0.714 0.000 2.057 244 K HA -0.088 4.227 4.320 -0.009 0.000 0.206 244 K C 2.008 178.350 176.600 -0.430 0.000 1.050 244 K CA 1.928 57.892 56.287 -0.539 0.000 0.935 244 K CB -0.330 31.797 32.500 -0.621 0.000 0.715 244 K HN 0.350 nan 8.250 nan 0.000 0.439 245 T N 1.034 115.201 114.554 -0.645 0.000 2.867 245 T HA -0.096 4.249 4.350 -0.009 0.000 0.268 245 T C 1.934 176.265 174.700 -0.615 0.000 1.057 245 T CA 1.179 62.797 62.100 -0.805 0.000 1.136 245 T CB -0.176 67.826 68.868 -1.444 0.000 0.874 245 T HN 0.292 nan 8.240 nan 0.000 0.466 246 A N 0.884 123.507 122.820 -0.330 0.000 2.019 246 A HA 0.319 4.634 4.320 -0.009 0.000 0.219 246 A C 2.088 179.718 177.584 0.076 0.000 1.164 246 A CA 1.297 53.307 52.037 -0.045 0.000 0.644 246 A CB -1.223 17.850 19.000 0.121 0.000 0.805 246 A HN 0.831 nan 8.150 nan 0.000 0.449 247 G N -2.194 106.594 108.800 -0.021 0.000 2.273 247 G HA2 0.134 4.089 3.960 -0.009 0.000 0.280 247 G HA3 0.134 4.089 3.960 -0.009 0.000 0.280 247 G C 1.468 176.395 174.900 0.045 0.000 1.047 247 G CA 0.980 46.075 45.100 -0.008 0.000 0.869 247 G HN 2.125 nan 8.290 nan 0.000 0.502 248 G N -2.213 106.636 108.800 0.082 0.000 2.176 248 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.253 248 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.253 248 G C 0.445 175.381 174.900 0.060 0.000 0.979 248 G CA 0.594 45.732 45.100 0.063 0.000 0.641 248 G HN 1.346 nan 8.290 nan 0.000 0.530 249 L N 0.454 121.737 121.223 0.100 0.000 2.387 249 L HA 0.664 4.999 4.340 -0.009 0.000 0.266 249 L C 0.869 177.763 176.870 0.040 0.000 1.059 249 L CA -1.216 53.644 54.840 0.034 0.000 0.801 249 L CB 1.256 43.295 42.059 -0.033 0.000 1.223 249 L HN -0.011 nan 8.230 nan 0.000 0.456 250 I N 1.096 121.595 120.570 -0.119 0.000 2.342 250 I HA 0.255 4.420 4.170 -0.009 0.000 0.291 250 I C -1.073 174.854 176.117 -0.316 0.000 1.010 250 I CA -0.184 61.017 61.300 -0.165 0.000 1.308 250 I CB 0.541 38.398 38.000 -0.239 0.000 1.400 250 I HN 0.359 nan 8.210 nan 0.000 0.488 251 Y N 3.867 124.081 120.300 -0.144 0.000 2.391 251 Y HA 0.292 4.836 4.550 -0.010 0.000 0.341 251 Y C -0.412 175.472 175.900 -0.028 0.000 0.965 251 Y CA -0.751 57.313 58.100 -0.060 0.000 1.067 251 Y CB 1.377 39.828 38.460 -0.015 0.000 1.199 251 Y HN 0.495 nan 8.280 nan 0.000 0.450 252 W N 5.724 127.169 121.300 0.242 0.000 2.257 252 W HA 0.303 4.957 4.660 -0.010 0.000 0.337 252 W C 0.286 176.940 176.519 0.224 0.000 1.321 252 W CA -0.211 57.288 57.345 0.257 0.000 1.267 252 W CB 0.339 30.000 29.460 0.336 0.000 1.187 252 W HN 0.376 nan 8.180 nan 0.000 0.565 253 I N -0.348 120.541 120.570 0.531 0.000 3.436 253 I HA 0.748 4.913 4.170 -0.009 0.000 0.300 253 I C 1.124 177.549 176.117 0.513 0.000 1.131 253 I CA -1.267 60.249 61.300 0.359 0.000 1.001 253 I CB 1.206 39.312 38.000 0.177 0.000 1.305 253 I HN 0.470 nan 8.210 nan 0.000 0.494 254 G N 1.713 110.815 108.800 0.503 0.000 3.210 254 G HA2 0.218 4.173 3.960 -0.009 0.000 0.220 254 G HA3 0.218 4.173 3.960 -0.009 0.000 0.220 254 G C 0.332 175.701 174.900 0.780 0.000 1.200 254 G CA -0.185 45.306 45.100 0.652 0.000 0.834 254 G HN 0.393 nan 8.290 nan 0.000 0.524 255 L N 1.090 122.620 121.223 0.513 0.000 2.360 255 L HA 0.465 4.800 4.340 -0.009 0.000 0.276 255 L C 0.216 177.168 176.870 0.136 0.000 1.121 255 L CA 0.144 55.010 54.840 0.044 0.000 0.845 255 L CB 1.455 43.324 42.059 -0.316 0.000 1.143 255 L HN 0.061 nan 8.230 nan 0.000 0.452 256 T N 3.432 118.014 114.554 0.046 0.000 2.885 256 T HA 0.271 4.616 4.350 -0.009 0.000 0.322 256 T C -0.932 173.511 174.700 -0.427 0.000 1.387 256 T CA -0.832 61.094 62.100 -0.289 0.000 1.041 256 T CB 1.263 69.651 68.868 -0.800 0.000 1.287 256 T HN 0.451 nan 8.240 nan 0.000 0.491 257 K N 1.717 121.661 120.400 -0.759 0.000 2.326 257 K HA 0.690 5.005 4.320 -0.009 0.000 0.275 257 K C -0.446 175.870 176.600 -0.474 0.000 1.018 257 K CA -0.456 55.353 56.287 -0.796 0.000 0.962 257 K CB 1.073 33.030 32.500 -0.905 0.000 0.953 257 K HN 0.651 nan 8.250 nan 0.000 0.475 258 A N 1.510 124.104 122.820 -0.375 0.000 2.520 258 A HA 0.780 5.095 4.320 -0.009 0.000 0.298 258 A C -0.405 177.059 177.584 -0.200 0.000 1.051 258 A CA -0.072 51.821 52.037 -0.240 0.000 0.690 258 A CB 1.704 20.613 19.000 -0.152 0.000 1.281 258 A HN 0.836 nan 8.150 nan 0.000 0.402 259 G N 0.421 109.125 108.800 -0.160 0.000 2.603 259 G HA2 0.158 4.113 3.960 -0.009 0.000 0.686 259 G HA3 0.158 4.113 3.960 -0.009 0.000 0.686 259 G C 0.540 175.357 174.900 -0.138 0.000 1.286 259 G CA -0.091 44.935 45.100 -0.124 0.000 0.871 259 G HN 0.910 nan 8.290 nan 0.000 0.568 260 M N 0.110 119.648 119.600 -0.104 0.000 2.108 260 M HA -0.049 4.425 4.480 -0.009 0.000 0.261 260 M C 2.203 178.433 176.300 -0.116 0.000 1.066 260 M CA 2.235 57.475 55.300 -0.100 0.000 1.107 260 M CB -1.104 31.454 32.600 -0.069 0.000 1.356 260 M HN 0.752 nan 8.290 nan 0.000 0.406 261 E N -0.809 119.324 120.200 -0.112 0.000 2.489 261 E HA 0.195 4.540 4.350 -0.009 0.000 0.193 261 E C 0.879 177.375 176.600 -0.173 0.000 1.057 261 E CA 0.272 56.603 56.400 -0.114 0.000 0.866 261 E CB -0.024 29.630 29.700 -0.075 0.000 0.916 261 E HN 0.666 nan 8.360 nan 0.000 0.500 262 G N 2.717 111.379 108.800 -0.232 0.000 2.273 262 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.280 262 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.280 262 G C -0.470 174.175 174.900 -0.426 0.000 1.047 262 G CA 0.173 45.058 45.100 -0.359 0.000 0.869 262 G HN 0.179 nan 8.290 nan 0.000 0.502 263 D N -0.711 119.512 120.400 -0.294 0.000 2.399 263 D HA 0.274 4.909 4.640 -0.009 0.000 0.241 263 D C 1.008 177.057 176.300 -0.418 0.000 1.133 263 D CA -0.007 53.844 54.000 -0.248 0.000 0.890 263 D CB 0.415 41.168 40.800 -0.079 0.000 1.201 263 D HN 0.346 nan 8.370 nan 0.000 0.432 264 W N 1.079 122.141 121.300 -0.397 0.000 2.158 264 W HA 0.220 4.875 4.660 -0.008 0.000 0.339 264 W C 0.970 176.918 176.519 -0.951 0.000 1.294 264 W CA -0.046 56.845 57.345 -0.757 0.000 1.231 264 W CB 0.443 29.290 29.460 -1.022 0.000 1.143 264 W HN 0.224 nan 8.180 nan 0.000 0.571 265 S N 0.967 116.341 115.700 -0.544 0.000 2.638 265 S HA 0.617 5.082 4.470 -0.009 0.000 0.274 265 S C -1.687 172.762 174.600 -0.252 0.000 1.157 265 S CA -1.335 56.687 58.200 -0.296 0.000 0.826 265 S CB 1.027 64.167 63.200 -0.100 0.000 1.139 265 S HN 0.458 nan 8.310 nan 0.000 0.474 266 W N 0.816 122.244 121.300 0.214 0.000 2.478 266 W HA 0.570 5.226 4.660 -0.007 0.000 0.318 266 W C 1.322 177.933 176.519 0.153 0.000 1.062 266 W CA -0.888 56.582 57.345 0.208 0.000 1.210 266 W CB 1.784 31.373 29.460 0.216 0.000 1.325 266 W HN 0.614 nan 8.180 nan 0.000 0.496 267 V N 3.089 123.283 119.914 0.467 0.000 2.594 267 V HA -0.261 3.854 4.120 -0.009 0.000 0.253 267 V C 1.638 177.744 176.094 0.020 0.000 1.069 267 V CA 2.585 65.066 62.300 0.302 0.000 1.082 267 V CB -0.381 31.695 31.823 0.422 0.000 0.680 267 V HN 0.715 nan 8.190 nan 0.000 0.469 268 D N -1.843 118.559 120.400 0.003 0.000 2.349 268 D HA -0.030 4.605 4.640 -0.009 0.000 0.224 268 D C 0.738 176.990 176.300 -0.080 0.000 1.029 268 D CA 0.754 54.593 54.000 -0.268 0.000 0.879 268 D CB -0.217 40.512 40.800 -0.117 0.000 0.906 268 D HN 0.515 nan 8.370 nan 0.000 0.528 269 D N -1.266 119.178 120.400 0.073 0.000 3.006 269 D HA -0.145 4.490 4.640 -0.009 0.000 0.205 269 D C -0.569 175.834 176.300 0.172 0.000 1.075 269 D CA 1.050 55.121 54.000 0.118 0.000 1.000 269 D CB -2.223 38.609 40.800 0.053 0.000 1.097 269 D HN 0.281 nan 8.370 nan 0.000 0.426 270 T N 2.480 117.156 114.554 0.203 0.000 2.871 270 T HA 0.228 4.573 4.350 -0.009 0.000 0.296 270 T C -2.208 172.739 174.700 0.412 0.000 0.998 270 T CA -0.427 61.809 62.100 0.226 0.000 1.162 270 T CB 0.872 69.784 68.868 0.074 0.000 0.947 270 T HN -0.038 nan 8.240 nan 0.000 0.536 271 P HA 0.076 nan 4.420 nan 0.000 0.264 271 P C -0.573 177.014 177.300 0.479 0.000 1.183 271 P CA -0.249 63.047 63.100 0.326 0.000 0.763 271 P CB 0.232 32.059 31.700 0.212 0.000 0.807 272 F N 3.711 123.840 119.950 0.299 0.000 2.424 272 F HA 0.273 4.791 4.527 -0.014 0.000 0.356 272 F C 0.574 176.530 175.800 0.261 0.000 1.110 272 F CA -0.453 57.713 58.000 0.277 0.000 1.161 272 F CB 0.372 39.385 39.000 0.021 0.000 1.115 272 F HN 0.163 nan 8.300 nan 0.000 0.507 273 N N 6.498 125.068 118.700 -0.216 0.000 2.558 273 N HA 0.066 4.801 4.740 -0.009 0.000 0.233 273 N C 0.812 176.163 175.510 -0.263 0.000 1.038 273 N CA 0.007 52.992 53.050 -0.108 0.000 0.934 273 N CB 0.943 39.426 38.487 -0.006 0.000 1.175 273 N HN 0.871 nan 8.380 nan 0.000 0.512 274 K N 2.516 122.920 120.400 0.006 0.000 2.057 274 K HA -0.059 4.256 4.320 -0.009 0.000 0.207 274 K C 1.270 177.934 176.600 0.107 0.000 1.049 274 K CA 1.070 57.472 56.287 0.191 0.000 0.931 274 K CB 0.240 32.951 32.500 0.351 0.000 0.714 274 K HN 0.285 nan 8.250 nan 0.000 0.440 275 V N 1.528 121.477 119.914 0.058 0.000 2.261 275 V HA -0.247 3.868 4.120 -0.009 0.000 0.246 275 V C 2.337 178.411 176.094 -0.033 0.000 1.047 275 V CA 1.711 64.026 62.300 0.024 0.000 1.015 275 V CB -0.404 31.431 31.823 0.020 0.000 0.642 275 V HN 0.429 nan 8.190 nan 0.000 0.446 276 Q N -0.577 119.190 119.800 -0.057 0.000 2.378 276 Q HA -0.001 4.334 4.340 -0.009 0.000 0.205 276 Q C 2.280 178.133 176.000 -0.246 0.000 0.954 276 Q CA 0.990 56.720 55.803 -0.121 0.000 0.901 276 Q CB -0.055 28.657 28.738 -0.044 0.000 0.981 276 Q HN 0.588 nan 8.270 nan 0.000 0.483 277 S N 0.497 116.115 115.700 -0.137 0.000 2.524 277 S HA 0.131 4.596 4.470 -0.009 0.000 0.216 277 S C 1.852 176.379 174.600 -0.122 0.000 0.987 277 S CA 0.428 58.578 58.200 -0.084 0.000 0.909 277 S CB 0.222 63.485 63.200 0.105 0.000 0.781 277 S HN 0.423 nan 8.310 nan 0.000 0.521 278 A N 3.034 125.837 122.820 -0.029 0.000 1.908 278 A HA -0.206 4.109 4.320 -0.009 0.000 0.218 278 A C 2.055 179.611 177.584 -0.047 0.000 1.181 278 A CA 1.648 53.742 52.037 0.095 0.000 0.627 278 A CB -0.568 18.451 19.000 0.031 0.000 0.818 278 A HN 0.649 nan 8.150 nan 0.000 0.445 279 R N -2.064 118.240 120.500 -0.326 0.000 2.323 279 R HA 0.062 4.397 4.340 -0.009 0.000 0.198 279 R C 0.611 176.669 176.300 -0.404 0.000 0.988 279 R CA 0.957 56.840 56.100 -0.361 0.000 1.041 279 R CB -0.359 29.686 30.300 -0.425 0.000 0.926 279 R HN 0.380 nan 8.270 nan 0.000 0.476 280 F N -0.471 119.182 119.950 -0.494 0.000 2.746 280 F HA 0.298 4.820 4.527 -0.008 0.000 0.297 280 F C 0.250 175.391 175.800 -1.098 0.000 1.113 280 F CA -1.398 55.996 58.000 -1.010 0.000 1.367 280 F CB -0.211 37.719 39.000 -1.783 0.000 1.111 280 F HN -0.057 nan 8.300 nan 0.000 0.590 281 W N 0.860 121.924 121.300 -0.394 0.000 2.251 281 W HA 0.429 5.088 4.660 -0.002 0.000 0.329 281 W C 0.229 176.686 176.519 -0.103 0.000 1.234 281 W CA -0.716 56.547 57.345 -0.137 0.000 1.228 281 W CB 0.322 29.767 29.460 -0.025 0.000 1.135 281 W HN -0.307 nan 8.180 nan 0.000 0.576 282 I N 4.873 125.583 120.570 0.234 0.000 2.618 282 I HA -0.003 4.162 4.170 -0.009 0.000 0.284 282 I C -1.720 174.466 176.117 0.115 0.000 1.146 282 I CA -1.554 59.818 61.300 0.120 0.000 1.425 282 I CB 0.117 38.184 38.000 0.112 0.000 1.383 282 I HN -0.024 nan 8.210 nan 0.000 0.562 283 P HA -0.033 nan 4.420 nan 0.000 0.260 283 P C 0.754 178.068 177.300 0.023 0.000 1.172 283 P CA 0.943 64.061 63.100 0.030 0.000 0.760 283 P CB 0.463 32.168 31.700 0.009 0.000 0.773 284 G N 1.744 110.545 108.800 0.001 0.000 2.232 284 G HA2 -0.159 3.796 3.960 -0.009 0.000 0.226 284 G HA3 -0.159 3.796 3.960 -0.009 0.000 0.226 284 G C -0.000 174.881 174.900 -0.032 0.000 0.996 284 G CA -0.382 44.711 45.100 -0.012 0.000 0.626 284 G HN 0.510 nan 8.290 nan 0.000 0.509 285 E N 1.461 121.648 120.200 -0.022 0.000 2.212 285 E HA 0.519 4.864 4.350 -0.009 0.000 0.270 285 E C -2.602 173.714 176.600 -0.473 0.000 0.956 285 E CA -1.933 54.415 56.400 -0.087 0.000 0.825 285 E CB 1.948 31.752 29.700 0.173 0.000 1.167 285 E HN 0.235 nan 8.360 nan 0.000 0.400 286 P HA 0.120 nan 4.420 nan 0.000 0.281 286 P C 0.016 177.213 177.300 -0.172 0.000 1.252 286 P CA -0.269 62.523 63.100 -0.513 0.000 0.778 286 P CB 0.565 31.852 31.700 -0.688 0.000 0.895 287 N N 1.999 120.676 118.700 -0.038 0.000 2.205 287 N HA -0.063 4.672 4.740 -0.009 0.000 0.201 287 N C 0.382 175.912 175.510 0.033 0.000 1.128 287 N CA -0.301 52.747 53.050 -0.004 0.000 0.867 287 N CB -0.896 37.594 38.487 0.006 0.000 0.996 287 N HN 0.217 nan 8.380 nan 0.000 0.503 288 N N 0.497 119.242 118.700 0.075 0.000 2.705 288 N HA -0.218 4.517 4.740 -0.009 0.000 0.255 288 N C -0.648 174.890 175.510 0.047 0.000 1.008 288 N CA 0.713 53.812 53.050 0.082 0.000 0.742 288 N CB -1.456 37.082 38.487 0.084 0.000 0.906 288 N HN 0.614 nan 8.380 nan 0.000 0.541 289 A N 0.477 123.325 122.820 0.047 0.000 2.546 289 A HA 0.471 4.786 4.320 -0.009 0.000 0.243 289 A C 1.774 179.370 177.584 0.020 0.000 1.063 289 A CA 0.762 52.820 52.037 0.034 0.000 0.757 289 A CB -0.390 18.636 19.000 0.044 0.000 0.991 289 A HN 1.627 nan 8.150 nan 0.000 0.503 290 G N 2.407 111.217 108.800 0.018 0.000 2.187 290 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.261 290 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.261 290 G C 0.403 175.309 174.900 0.009 0.000 1.000 290 G CA 0.554 45.661 45.100 0.012 0.000 0.718 290 G HN 1.493 nan 8.290 nan 0.000 0.519 291 N N -0.761 117.950 118.700 0.018 0.000 2.710 291 N HA -0.193 4.542 4.740 -0.009 0.000 0.249 291 N C 0.309 175.834 175.510 0.025 0.000 1.059 291 N CA 1.494 54.570 53.050 0.044 0.000 0.720 291 N CB -1.138 37.378 38.487 0.047 0.000 0.983 291 N HN 0.897 nan 8.380 nan 0.000 0.544 292 N N -0.129 118.502 118.700 -0.116 0.000 2.381 292 N HA 0.018 4.753 4.740 -0.009 0.000 0.257 292 N C -1.235 173.951 175.510 -0.539 0.000 1.409 292 N CA -0.031 52.813 53.050 -0.342 0.000 0.836 292 N CB 0.587 39.001 38.487 -0.122 0.000 1.384 292 N HN 0.189 nan 8.380 nan 0.000 0.490 293 E N 0.946 120.868 120.200 -0.464 0.000 2.267 293 E HA 0.166 4.511 4.350 -0.009 0.000 0.241 293 E C -0.588 175.981 176.600 -0.051 0.000 0.950 293 E CA -0.456 55.852 56.400 -0.152 0.000 0.776 293 E CB 0.513 30.268 29.700 0.092 0.000 1.207 293 E HN 0.326 nan 8.360 nan 0.000 0.436 294 H N -0.187 118.899 119.070 0.028 0.000 2.592 294 H HA 0.241 4.791 4.556 -0.010 0.000 0.279 294 H C 0.067 175.246 175.328 -0.249 0.000 1.089 294 H CA -0.430 55.491 56.048 -0.211 0.000 1.150 294 H CB 0.198 29.784 29.762 -0.293 0.000 1.575 294 H HN 0.277 nan 8.280 nan 0.000 0.547 295 c N -0.084 118.578 118.600 0.102 0.000 2.971 295 c HA 0.842 5.407 4.570 -0.009 0.000 0.310 295 c C 0.952 175.334 174.090 0.486 0.000 1.285 295 c CA -0.760 55.550 56.329 -0.032 0.000 1.593 295 c CB 1.946 43.992 42.510 -0.774 0.000 2.076 295 c HN 0.587 nan 8.230 nan 0.000 0.472 296 G N 1.354 110.408 108.800 0.424 0.000 2.524 296 G HA2 0.705 4.660 3.960 -0.009 0.000 0.310 296 G HA3 0.705 4.660 3.960 -0.009 0.000 0.310 296 G C -1.401 173.745 174.900 0.410 0.000 1.279 296 G CA -0.384 44.899 45.100 0.304 0.000 0.974 296 G HN 0.908 nan 8.290 nan 0.000 0.484 297 N N -0.523 118.262 118.700 0.143 0.000 2.509 297 N HA 0.539 5.274 4.740 -0.009 0.000 0.280 297 N C -1.087 174.415 175.510 -0.013 0.000 1.306 297 N CA -1.022 52.040 53.050 0.021 0.000 0.782 297 N CB 1.515 39.739 38.487 -0.438 0.000 1.493 297 N HN 0.361 nan 8.380 nan 0.000 0.498 298 I N 0.727 121.325 120.570 0.047 0.000 2.352 298 I HA 0.183 4.348 4.170 -0.009 0.000 0.290 298 I C 1.257 177.413 176.117 0.064 0.000 1.036 298 I CA -0.213 61.175 61.300 0.147 0.000 1.336 298 I CB 1.095 39.210 38.000 0.192 0.000 1.407 298 I HN 0.761 nan 8.210 nan 0.000 0.497 299 K N 5.679 126.114 120.400 0.058 0.000 2.309 299 K HA 0.345 4.660 4.320 -0.009 0.000 0.210 299 K C 0.550 177.160 176.600 0.017 0.000 1.114 299 K CA 0.089 56.374 56.287 -0.003 0.000 0.912 299 K CB 0.505 32.992 32.500 -0.021 0.000 1.198 299 K HN 0.607 nan 8.250 nan 0.000 0.471 300 A N 2.832 125.657 122.820 0.009 0.000 2.306 300 A HA 0.424 4.739 4.320 -0.009 0.000 0.314 300 A C -2.477 175.048 177.584 -0.097 0.000 1.164 300 A CA -1.684 50.331 52.037 -0.038 0.000 0.822 300 A CB 0.551 19.517 19.000 -0.056 0.000 1.130 300 A HN 0.228 nan 8.150 nan 0.000 0.496 301 P HA 0.169 nan 4.420 nan 0.000 0.244 301 P C -0.488 176.442 177.300 -0.618 0.000 1.769 301 P CA 0.508 63.513 63.100 -0.157 0.000 1.102 301 P CB 0.109 31.831 31.700 0.036 0.000 1.937 302 S N 1.480 116.524 115.700 -1.093 0.000 2.587 302 S HA 0.281 4.746 4.470 -0.009 0.000 0.269 302 S C 0.844 174.897 174.600 -0.912 0.000 1.154 302 S CA -0.699 56.902 58.200 -0.998 0.000 0.824 302 S CB 0.645 63.609 63.200 -0.394 0.000 1.118 302 S HN 0.088 nan 8.310 nan 0.000 0.462 303 L N 1.428 122.394 121.223 -0.429 0.000 2.187 303 L HA -0.023 4.312 4.340 -0.009 0.000 0.213 303 L C 0.971 177.795 176.870 -0.076 0.000 1.100 303 L CA 1.178 55.985 54.840 -0.055 0.000 0.765 303 L CB -0.216 41.913 42.059 0.116 0.000 0.904 303 L HN 0.659 nan 8.230 nan 0.000 0.437 304 Q N -0.496 119.218 119.800 -0.143 0.000 2.553 304 Q HA 0.256 4.590 4.340 -0.009 0.000 0.221 304 Q C 0.588 176.505 176.000 -0.138 0.000 1.219 304 Q CA 0.030 55.758 55.803 -0.124 0.000 0.955 304 Q CB 0.998 29.690 28.738 -0.076 0.000 1.399 304 Q HN 0.289 nan 8.270 nan 0.000 0.551 305 A N 2.135 124.851 122.820 -0.172 0.000 2.138 305 A HA 0.133 4.448 4.320 -0.009 0.000 0.203 305 A C -0.283 177.378 177.584 0.129 0.000 1.286 305 A CA -0.224 51.780 52.037 -0.054 0.000 0.929 305 A CB 0.507 19.498 19.000 -0.014 0.000 0.975 305 A HN 0.514 nan 8.150 nan 0.000 0.480 306 W N 0.664 121.927 121.300 -0.061 0.000 2.251 306 W HA 0.609 5.265 4.660 -0.006 0.000 0.329 306 W C 0.011 176.580 176.519 0.084 0.000 1.234 306 W CA -1.071 56.189 57.345 -0.141 0.000 1.228 306 W CB -0.037 29.048 29.460 -0.625 0.000 1.135 306 W HN 0.287 nan 8.180 nan 0.000 0.576 307 N N 1.720 120.605 118.700 0.308 0.000 2.225 307 N HA 0.175 4.910 4.740 -0.009 0.000 0.298 307 N C -1.468 174.242 175.510 0.334 0.000 1.076 307 N CA -0.532 52.712 53.050 0.322 0.000 0.792 307 N CB 1.337 39.905 38.487 0.135 0.000 1.498 307 N HN 0.317 nan 8.380 nan 0.000 0.474 308 D N 1.515 122.150 120.400 0.392 0.000 2.256 308 D HA 0.584 5.219 4.640 -0.009 0.000 0.250 308 D C -0.807 175.670 176.300 0.295 0.000 1.093 308 D CA -0.536 53.697 54.000 0.387 0.000 0.882 308 D CB 1.398 42.482 40.800 0.472 0.000 1.185 308 D HN 0.546 nan 8.370 nan 0.000 0.437 309 A N 2.520 125.558 122.820 0.363 0.000 2.566 309 A HA 0.675 4.990 4.320 -0.009 0.000 0.292 309 A C -2.946 174.893 177.584 0.424 0.000 1.112 309 A CA -1.721 50.522 52.037 0.344 0.000 0.707 309 A CB 1.409 20.573 19.000 0.273 0.000 1.302 309 A HN 0.408 nan 8.150 nan 0.000 0.409 310 P HA 0.203 nan 4.420 nan 0.000 0.267 310 P C 0.553 178.080 177.300 0.378 0.000 1.205 310 P CA -0.195 63.035 63.100 0.217 0.000 0.765 310 P CB 0.415 32.206 31.700 0.151 0.000 0.828 311 c N 1.494 120.182 118.600 0.147 0.000 2.419 311 c HA -0.095 4.470 4.570 -0.009 0.000 0.281 311 c C 1.680 175.880 174.090 0.183 0.000 1.336 311 c CA 1.023 57.373 56.329 0.035 0.000 1.770 311 c CB -1.207 41.243 42.510 -0.099 0.000 1.929 311 c HN 0.606 nan 8.230 nan 0.000 0.509 312 D N 0.332 120.850 120.400 0.197 0.000 2.340 312 D HA 0.051 4.686 4.640 -0.009 0.000 0.220 312 D C 0.678 177.116 176.300 0.231 0.000 1.039 312 D CA 0.503 54.614 54.000 0.186 0.000 0.866 312 D CB -0.023 40.844 40.800 0.112 0.000 0.913 312 D HN 0.460 nan 8.370 nan 0.000 0.523 313 K N 1.251 121.868 120.400 0.361 0.000 2.185 313 K HA 0.154 4.469 4.320 -0.009 0.000 0.271 313 K C -0.096 176.694 176.600 0.316 0.000 1.013 313 K CA -0.316 56.125 56.287 0.257 0.000 0.943 313 K CB 0.757 33.419 32.500 0.271 0.000 0.998 313 K HN -0.105 nan 8.250 nan 0.000 0.468 314 T N 0.650 115.177 114.554 -0.045 0.000 2.799 314 T HA 0.618 4.963 4.350 -0.009 0.000 0.286 314 T C -0.470 173.958 174.700 -0.453 0.000 0.973 314 T CA -0.551 61.549 62.100 -0.000 0.000 1.035 314 T CB 0.071 68.933 68.868 -0.010 0.000 0.932 314 T HN 0.300 nan 8.240 nan 0.000 0.469 315 F N 0.495 120.485 119.950 0.067 0.000 2.664 315 F HA 0.529 5.052 4.527 -0.007 0.000 0.317 315 F C 0.119 175.918 175.800 -0.000 0.000 1.108 315 F CA -1.574 56.309 58.000 -0.194 0.000 0.957 315 F CB 1.433 40.022 39.000 -0.685 0.000 1.365 315 F HN 0.475 nan 8.300 nan 0.000 0.475 316 L N 1.455 122.701 121.223 0.039 0.000 2.472 316 L HA 0.207 4.542 4.340 -0.009 0.000 0.273 316 L C -0.602 176.410 176.870 0.237 0.000 1.254 316 L CA 0.251 55.044 54.840 -0.078 0.000 0.823 316 L CB 0.051 41.745 42.059 -0.608 0.000 1.096 316 L HN 0.604 nan 8.230 nan 0.000 0.521 317 F N -1.037 119.075 119.950 0.270 0.000 2.662 317 F HA 0.738 5.259 4.527 -0.010 0.000 0.312 317 F C -1.028 174.902 175.800 0.217 0.000 1.113 317 F CA -1.245 56.950 58.000 0.326 0.000 0.951 317 F CB 1.118 40.277 39.000 0.265 0.000 1.344 317 F HN 0.042 nan 8.300 nan 0.000 0.462 318 I N 2.303 123.025 120.570 0.254 0.000 2.418 318 I HA 0.436 4.601 4.170 -0.009 0.000 0.287 318 I C -0.902 175.312 176.117 0.161 0.000 1.008 318 I CA -0.585 60.657 61.300 -0.097 0.000 1.104 318 I CB 1.556 39.268 38.000 -0.480 0.000 1.264 318 I HN 0.701 nan 8.210 nan 0.000 0.438 319 c N 4.989 123.727 118.600 0.231 0.000 2.364 319 c HA 0.544 5.109 4.570 -0.009 0.000 0.356 319 c C 0.249 174.530 174.090 0.318 0.000 1.201 319 c CA -0.626 55.890 56.329 0.310 0.000 2.227 319 c CB 1.067 43.820 42.510 0.404 0.000 2.387 319 c HN 0.706 nan 8.230 nan 0.000 0.546 320 K N 2.010 122.559 120.400 0.247 0.000 2.427 320 K HA 0.678 4.993 4.320 -0.009 0.000 0.252 320 K C -0.916 175.731 176.600 0.078 0.000 0.931 320 K CA -0.426 55.884 56.287 0.038 0.000 0.793 320 K CB 1.149 33.582 32.500 -0.112 0.000 1.211 320 K HN 0.970 nan 8.250 nan 0.000 0.426 321 R N 2.300 122.810 120.500 0.017 0.000 2.698 321 R HA 0.535 4.870 4.340 -0.009 0.000 0.275 321 R C -3.052 173.233 176.300 -0.026 0.000 1.001 321 R CA -2.195 53.882 56.100 -0.038 0.000 0.896 321 R CB 1.444 31.646 30.300 -0.163 0.000 1.218 321 R HN 0.290 nan 8.270 nan 0.000 0.462 322 P HA -0.038 nan 4.420 nan 0.000 0.271 322 P C -1.272 176.097 177.300 0.115 0.000 1.218 322 P CA -0.240 62.873 63.100 0.021 0.000 0.780 322 P CB 0.233 31.942 31.700 0.014 0.000 0.901 323 Y N 2.852 123.176 120.300 0.041 0.000 2.442 323 Y HA 0.225 4.769 4.550 -0.009 0.000 0.330 323 Y C 0.251 176.201 175.900 0.083 0.000 1.129 323 Y CA -0.078 58.110 58.100 0.147 0.000 1.365 323 Y CB 0.385 38.907 38.460 0.103 0.000 1.233 323 Y HN 0.122 nan 8.280 nan 0.000 0.529 324 V N 6.774 126.504 119.914 -0.307 0.000 2.247 324 V HA 0.431 4.546 4.120 -0.009 0.000 0.262 324 V C -2.166 173.813 176.094 -0.190 0.000 1.096 324 V CA -1.842 60.352 62.300 -0.177 0.000 0.895 324 V CB -0.619 31.096 31.823 -0.181 0.000 1.141 324 V HN 0.703 nan 8.190 nan 0.000 0.478 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.250 63.100 0.250 0.000 0.800 325 P CB 0.000 31.835 31.700 0.225 0.000 0.726