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 3p5h_1_D DATA FIRST_RESID 197 DATA SEQUENCE QGWKYFKGNF YYFSLIPKTW YSAEQFcVSR NSHLTSVTSE SEQEFLYKTA DATA SEQUENCE GGLIYWIGLT KAGMEGDWSW VDDTPFNKVQ SARFWIPGEP NNAGNNEHcG DATA SEQUENCE NIKAPSLQAW NDAPcDKTFL FIcKRPYV 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 0.000 176.194 176.000 0.324 0.000 1.003 197 Q CA 0.000 56.006 55.803 0.338 0.000 1.022 197 Q CB 0.000 28.856 28.738 0.196 0.000 1.108 198 G N -0.636 108.321 108.800 0.262 0.000 2.179 198 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.220 198 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.220 198 G C -0.930 174.053 174.900 0.139 0.000 0.990 198 G CA -0.271 44.901 45.100 0.119 0.000 0.646 198 G HN 0.281 nan 8.290 nan 0.000 0.517 199 W N 1.770 123.236 121.300 0.278 0.000 2.216 199 W HA 0.617 5.272 4.660 -0.008 0.000 0.326 199 W C 0.781 177.593 176.519 0.488 0.000 1.319 199 W CA -0.193 57.382 57.345 0.382 0.000 1.213 199 W CB 0.637 30.229 29.460 0.221 0.000 1.171 199 W HN 0.018 nan 8.180 nan 0.000 0.557 200 K N 3.041 123.927 120.400 0.810 0.000 2.182 200 K HA 0.313 4.628 4.320 -0.008 0.000 0.262 200 K C -1.257 175.829 176.600 0.810 0.000 0.957 200 K CA -1.167 55.550 56.287 0.717 0.000 0.842 200 K CB 1.658 34.516 32.500 0.597 0.000 1.099 200 K HN 0.360 nan 8.250 nan 0.000 0.438 201 Y N 2.832 123.388 120.300 0.426 0.000 2.320 201 Y HA 0.437 4.983 4.550 -0.007 0.000 0.334 201 Y C -1.280 174.627 175.900 0.012 0.000 1.055 201 Y CA -0.844 57.290 58.100 0.056 0.000 1.143 201 Y CB 0.644 39.015 38.460 -0.149 0.000 1.193 201 Y HN 0.563 nan 8.280 nan 0.000 0.477 202 F N 6.181 125.600 119.950 -0.885 0.000 2.689 202 F HA 0.318 4.840 4.527 -0.007 0.000 0.332 202 F C -0.659 174.657 175.800 -0.806 0.000 1.209 202 F CA -1.349 56.109 58.000 -0.904 0.000 1.028 202 F CB 0.992 39.132 39.000 -1.434 0.000 1.291 202 F HN 0.624 nan 8.300 nan 0.000 0.500 203 K N 4.917 124.507 120.400 -1.350 0.000 3.490 203 K HA -0.184 4.131 4.320 -0.008 0.000 0.273 203 K C 0.871 177.098 176.600 -0.622 0.000 0.916 203 K CA 1.037 56.755 56.287 -0.948 0.000 0.718 203 K CB -1.585 30.287 32.500 -1.048 0.000 1.477 203 K HN 1.510 nan 8.250 nan 0.000 0.452 204 G N -0.464 107.914 108.800 -0.702 0.000 2.159 204 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.256 204 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.256 204 G C -0.199 174.562 174.900 -0.231 0.000 0.977 204 G CA 0.270 45.196 45.100 -0.291 0.000 0.652 204 G HN 0.499 nan 8.290 nan 0.000 0.531 205 N N -0.925 117.506 118.700 -0.449 0.000 2.321 205 N HA 0.706 5.441 4.740 -0.008 0.000 0.290 205 N C -1.320 173.975 175.510 -0.357 0.000 1.212 205 N CA -0.457 52.410 53.050 -0.305 0.000 0.767 205 N CB 1.451 39.735 38.487 -0.339 0.000 1.494 205 N HN -0.023 nan 8.380 nan 0.000 0.479 206 F N 1.000 120.941 119.950 -0.014 0.000 2.450 206 F HA 0.479 5.001 4.527 -0.008 0.000 0.332 206 F C -0.397 175.576 175.800 0.289 0.000 1.093 206 F CA -0.365 57.809 58.000 0.290 0.000 1.003 206 F CB 1.002 40.176 39.000 0.291 0.000 1.151 206 F HN 0.306 nan 8.300 nan 0.000 0.474 207 Y N 1.496 122.323 120.300 0.879 0.000 2.425 207 Y HA 0.389 4.934 4.550 -0.008 0.000 0.344 207 Y C -1.233 174.941 175.900 0.456 0.000 0.969 207 Y CA -1.168 57.320 58.100 0.646 0.000 1.052 207 Y CB 1.752 40.559 38.460 0.577 0.000 1.215 207 Y HN 0.484 nan 8.280 nan 0.000 0.451 208 Y N 3.664 123.934 120.300 -0.050 0.000 2.328 208 Y HA 0.526 5.071 4.550 -0.008 0.000 0.333 208 Y C -1.623 174.101 175.900 -0.294 0.000 0.958 208 Y CA -1.506 56.300 58.100 -0.491 0.000 1.167 208 Y CB 0.516 38.190 38.460 -1.310 0.000 1.151 208 Y HN 0.539 nan 8.280 nan 0.000 0.470 209 F N 5.133 124.751 119.950 -0.553 0.000 2.371 209 F HA 0.271 4.792 4.527 -0.009 0.000 0.363 209 F C 0.772 176.208 175.800 -0.607 0.000 1.122 209 F CA -0.674 57.039 58.000 -0.479 0.000 1.129 209 F CB 0.945 39.668 39.000 -0.462 0.000 1.173 209 F HN 0.539 nan 8.300 nan 0.000 0.489 210 S N 3.806 119.216 115.700 -0.483 0.000 2.584 210 S HA 0.254 4.719 4.470 -0.008 0.000 0.270 210 S C 0.598 175.003 174.600 -0.325 0.000 1.346 210 S CA -0.559 57.247 58.200 -0.657 0.000 1.018 210 S CB 0.930 63.267 63.200 -1.437 0.000 0.899 210 S HN 0.725 nan 8.310 nan 0.000 0.542 211 L N 0.687 121.746 121.223 -0.274 0.000 2.590 211 L HA 0.440 4.775 4.340 -0.008 0.000 0.227 211 L C -0.051 176.744 176.870 -0.124 0.000 1.099 211 L CA 0.139 54.887 54.840 -0.154 0.000 0.872 211 L CB -0.034 41.961 42.059 -0.106 0.000 1.088 211 L HN 0.596 nan 8.230 nan 0.000 0.479 212 I N 0.863 121.349 120.570 -0.141 0.000 2.441 212 I HA 0.329 4.494 4.170 -0.008 0.000 0.295 212 I C -2.383 173.746 176.117 0.020 0.000 0.994 212 I CA -2.042 59.229 61.300 -0.048 0.000 1.144 212 I CB 1.976 39.969 38.000 -0.013 0.000 1.314 212 I HN -0.237 nan 8.210 nan 0.000 0.445 213 P HA 0.457 nan 4.420 nan 0.000 0.286 213 P C -1.341 176.082 177.300 0.205 0.000 1.261 213 P CA -0.692 62.490 63.100 0.137 0.000 0.821 213 P CB 1.085 32.802 31.700 0.028 0.000 1.013 214 K N -0.299 120.296 120.400 0.326 0.000 2.522 214 K HA 0.472 4.787 4.320 -0.008 0.000 0.275 214 K C -0.147 176.670 176.600 0.361 0.000 1.006 214 K CA -0.776 55.650 56.287 0.231 0.000 0.890 214 K CB 1.554 34.089 32.500 0.058 0.000 1.475 214 K HN 0.456 nan 8.250 nan 0.000 0.441 215 T N -2.378 112.321 114.554 0.241 0.000 2.802 215 T HA -0.018 4.327 4.350 -0.008 0.000 0.305 215 T C 0.981 175.714 174.700 0.054 0.000 1.053 215 T CA -0.261 62.014 62.100 0.291 0.000 1.058 215 T CB 0.454 69.435 68.868 0.189 0.000 0.988 215 T HN 0.779 nan 8.240 nan 0.000 0.539 216 W N 0.750 121.750 121.300 -0.499 0.000 2.318 216 W HA -0.208 4.448 4.660 -0.007 0.000 0.313 216 W C 2.134 178.431 176.519 -0.369 0.000 1.221 216 W CA 1.405 58.163 57.345 -0.978 0.000 1.266 216 W CB -0.535 28.177 29.460 -1.247 0.000 1.150 216 W HN 0.844 nan 8.180 nan 0.000 0.496 217 Y N 0.628 120.938 120.300 0.016 0.000 2.263 217 Y HA -0.142 4.402 4.550 -0.009 0.000 0.292 217 Y C 2.637 178.432 175.900 -0.175 0.000 1.130 217 Y CA 2.197 60.269 58.100 -0.046 0.000 1.179 217 Y CB -0.773 37.765 38.460 0.129 0.000 0.998 217 Y HN -0.168 nan 8.280 nan 0.000 0.532 218 S N 0.063 115.677 115.700 -0.142 0.000 2.382 218 S HA -0.185 4.280 4.470 -0.008 0.000 0.228 218 S C 2.270 176.636 174.600 -0.390 0.000 1.027 218 S CA 0.910 58.985 58.200 -0.208 0.000 0.991 218 S CB -0.684 62.485 63.200 -0.051 0.000 0.823 218 S HN 0.608 nan 8.310 nan 0.000 0.469 219 A N 1.637 124.129 122.820 -0.547 0.000 1.883 219 A HA -0.181 4.134 4.320 -0.008 0.000 0.217 219 A C 2.038 179.155 177.584 -0.779 0.000 1.186 219 A CA 2.020 53.442 52.037 -1.025 0.000 0.624 219 A CB -0.760 17.675 19.000 -0.942 0.000 0.822 219 A HN 0.490 nan 8.150 nan 0.000 0.444 220 E N -0.222 119.521 120.200 -0.762 0.000 2.085 220 E HA -0.222 4.123 4.350 -0.008 0.000 0.194 220 E C 2.137 178.449 176.600 -0.480 0.000 0.994 220 E CA 1.778 57.795 56.400 -0.639 0.000 0.801 220 E CB -0.287 28.924 29.700 -0.814 0.000 0.743 220 E HN 0.561 nan 8.360 nan 0.000 0.453 221 Q N -0.591 118.864 119.800 -0.576 0.000 2.096 221 Q HA -0.169 4.166 4.340 -0.008 0.000 0.204 221 Q C 2.188 178.054 176.000 -0.223 0.000 0.982 221 Q CA 1.497 57.060 55.803 -0.400 0.000 0.850 221 Q CB -0.521 27.985 28.738 -0.388 0.000 0.901 221 Q HN 0.438 nan 8.270 nan 0.000 0.422 222 F N 0.651 120.398 119.950 -0.338 0.000 2.095 222 F HA -0.270 4.252 4.527 -0.008 0.000 0.298 222 F C 2.376 178.081 175.800 -0.158 0.000 1.104 222 F CA 1.385 59.256 58.000 -0.216 0.000 1.232 222 F CB -0.267 38.601 39.000 -0.220 0.000 0.987 222 F HN 0.058 nan 8.300 nan 0.000 0.475 223 c N -0.419 118.196 118.600 0.026 0.000 2.429 223 c HA -0.156 4.409 4.570 -0.008 0.000 0.277 223 c C 2.812 176.803 174.090 -0.165 0.000 1.262 223 c CA 1.023 57.360 56.329 0.014 0.000 1.733 223 c CB -1.247 41.291 42.510 0.046 0.000 2.010 223 c HN 0.426 nan 8.230 nan 0.000 0.483 224 V N 2.093 121.865 119.914 -0.237 0.000 2.332 224 V HA -0.216 3.899 4.120 -0.008 0.000 0.248 224 V C 2.654 178.605 176.094 -0.239 0.000 1.055 224 V CA 2.540 64.676 62.300 -0.273 0.000 1.038 224 V CB -0.978 30.708 31.823 -0.228 0.000 0.651 224 V HN 0.785 nan 8.190 nan 0.000 0.450 225 S N 0.415 115.959 115.700 -0.260 0.000 2.442 225 S HA -0.150 4.315 4.470 -0.008 0.000 0.236 225 S C 1.581 176.011 174.600 -0.283 0.000 1.007 225 S CA 0.812 58.852 58.200 -0.268 0.000 0.965 225 S CB -0.261 62.751 63.200 -0.314 0.000 0.773 225 S HN 0.530 nan 8.310 nan 0.000 0.504 226 R N 1.459 121.781 120.500 -0.298 0.000 2.586 226 R HA 0.312 4.647 4.340 -0.008 0.000 0.306 226 R C 0.092 176.287 176.300 -0.174 0.000 1.079 226 R CA 0.060 56.038 56.100 -0.203 0.000 1.083 226 R CB -1.523 28.719 30.300 -0.097 0.000 1.306 226 R HN 0.484 nan 8.270 nan 0.000 0.567 227 N N 0.961 119.539 118.700 -0.203 0.000 2.740 227 N HA -0.195 4.540 4.740 -0.008 0.000 0.248 227 N C -1.011 174.367 175.510 -0.220 0.000 1.062 227 N CA 0.943 53.865 53.050 -0.214 0.000 0.704 227 N CB -0.764 37.595 38.487 -0.213 0.000 0.968 227 N HN 0.533 nan 8.380 nan 0.000 0.547 228 S N -1.859 113.706 115.700 -0.226 0.000 2.819 228 S HA 0.714 5.180 4.470 -0.008 0.000 0.299 228 S C -0.979 173.417 174.600 -0.340 0.000 1.192 228 S CA -0.934 57.175 58.200 -0.153 0.000 0.847 228 S CB 2.476 65.752 63.200 0.126 0.000 1.224 228 S HN 0.211 nan 8.310 nan 0.000 0.537 229 H N -0.577 118.523 119.070 0.051 0.000 2.980 229 H HA 0.466 5.017 4.556 -0.008 0.000 0.367 229 H C -0.743 174.614 175.328 0.047 0.000 1.206 229 H CA -0.696 55.363 56.048 0.019 0.000 1.126 229 H CB 1.367 31.145 29.762 0.027 0.000 1.838 229 H HN 0.554 nan 8.280 nan 0.000 0.552 230 L N 1.396 122.695 121.223 0.128 0.000 2.559 230 L HA -0.063 4.272 4.340 -0.008 0.000 0.282 230 L C 1.244 178.217 176.870 0.171 0.000 1.232 230 L CA 0.666 55.571 54.840 0.108 0.000 0.885 230 L CB 0.171 42.196 42.059 -0.057 0.000 1.131 230 L HN 0.516 nan 8.230 nan 0.000 0.498 231 T N 2.517 117.167 114.554 0.159 0.000 2.916 231 T HA 0.139 4.484 4.350 -0.008 0.000 0.303 231 T C 0.449 175.143 174.700 -0.010 0.000 1.025 231 T CA -0.624 61.540 62.100 0.107 0.000 1.142 231 T CB 0.331 69.305 68.868 0.176 0.000 0.947 231 T HN 0.753 nan 8.240 nan 0.000 0.544 232 S N 3.252 118.802 115.700 -0.249 0.000 2.645 232 S HA 0.653 5.118 4.470 -0.008 0.000 0.266 232 S C -0.521 173.628 174.600 -0.751 0.000 1.258 232 S CA -0.849 56.757 58.200 -0.989 0.000 0.990 232 S CB 1.280 63.863 63.200 -1.028 0.000 0.967 232 S HN 0.563 nan 8.310 nan 0.000 0.556 233 V N 1.443 120.737 119.914 -1.033 0.000 2.488 233 V HA 0.487 4.602 4.120 -0.008 0.000 0.293 233 V C 0.444 176.501 176.094 -0.062 0.000 1.027 233 V CA -0.168 61.983 62.300 -0.247 0.000 0.862 233 V CB 1.301 33.203 31.823 0.131 0.000 1.008 233 V HN 1.197 nan 8.190 nan 0.000 0.428 234 T N -1.043 113.502 114.554 -0.014 0.000 3.111 234 T HA 0.345 4.690 4.350 -0.008 0.000 0.284 234 T C 0.321 175.120 174.700 0.164 0.000 0.983 234 T CA 0.350 62.508 62.100 0.097 0.000 0.900 234 T CB 0.312 69.188 68.868 0.013 0.000 1.132 234 T HN 0.832 nan 8.240 nan 0.000 0.531 235 S N -0.479 115.313 115.700 0.153 0.000 2.596 235 S HA 0.478 4.943 4.470 -0.008 0.000 0.270 235 S C 0.568 175.278 174.600 0.183 0.000 1.155 235 S CA -0.599 57.719 58.200 0.198 0.000 0.827 235 S CB 2.074 65.358 63.200 0.140 0.000 1.130 235 S HN 0.123 nan 8.310 nan 0.000 0.467 236 E N 1.212 121.587 120.200 0.291 0.000 2.085 236 E HA -0.188 4.157 4.350 -0.008 0.000 0.194 236 E C 1.838 178.500 176.600 0.104 0.000 0.994 236 E CA 1.969 58.523 56.400 0.255 0.000 0.801 236 E CB -0.278 29.575 29.700 0.254 0.000 0.743 236 E HN 0.773 nan 8.360 nan 0.000 0.453 237 S N 0.040 115.817 115.700 0.128 0.000 2.383 237 S HA -0.208 4.257 4.470 -0.008 0.000 0.227 237 S C 2.020 176.668 174.600 0.081 0.000 1.026 237 S CA 1.303 59.592 58.200 0.149 0.000 0.981 237 S CB -0.205 63.144 63.200 0.248 0.000 0.818 237 S HN 0.400 nan 8.310 nan 0.000 0.472 238 E N 0.989 121.254 120.200 0.108 0.000 2.072 238 E HA -0.227 4.119 4.350 -0.008 0.000 0.191 238 E C 2.299 178.805 176.600 -0.158 0.000 0.985 238 E CA 1.157 57.540 56.400 -0.028 0.000 0.801 238 E CB -0.262 29.514 29.700 0.126 0.000 0.750 238 E HN 0.616 nan 8.360 nan 0.000 0.452 239 Q N 1.175 120.867 119.800 -0.180 0.000 2.096 239 Q HA -0.247 4.088 4.340 -0.008 0.000 0.204 239 Q C 1.920 177.859 176.000 -0.102 0.000 0.982 239 Q CA 2.221 57.897 55.803 -0.213 0.000 0.850 239 Q CB -0.159 28.230 28.738 -0.581 0.000 0.901 239 Q HN 0.366 nan 8.270 nan 0.000 0.422 240 E N -1.089 119.026 120.200 -0.141 0.000 2.051 240 E HA -0.209 4.136 4.350 -0.008 0.000 0.192 240 E C 1.767 178.021 176.600 -0.578 0.000 0.991 240 E CA 1.188 57.366 56.400 -0.370 0.000 0.799 240 E CB -0.356 29.233 29.700 -0.184 0.000 0.748 240 E HN 0.497 nan 8.360 nan 0.000 0.449 241 F N 1.424 120.990 119.950 -0.640 0.000 2.120 241 F HA -0.219 4.303 4.527 -0.009 0.000 0.300 241 F C 1.895 177.350 175.800 -0.574 0.000 1.095 241 F CA 1.508 59.045 58.000 -0.772 0.000 1.249 241 F CB -0.228 37.900 39.000 -1.454 0.000 0.995 241 F HN 0.008 nan 8.300 nan 0.000 0.480 242 L N -0.628 120.292 121.223 -0.505 0.000 2.027 242 L HA -0.214 4.121 4.340 -0.008 0.000 0.206 242 L C 2.622 179.358 176.870 -0.224 0.000 1.074 242 L CA 1.670 56.305 54.840 -0.341 0.000 0.745 242 L CB -1.287 40.702 42.059 -0.117 0.000 0.898 242 L HN 0.418 nan 8.230 nan 0.000 0.433 243 Y N 0.257 120.449 120.300 -0.180 0.000 2.242 243 Y HA -0.105 4.444 4.550 -0.002 0.000 0.291 243 Y C 2.271 178.071 175.900 -0.166 0.000 1.137 243 Y CA 0.722 58.754 58.100 -0.115 0.000 1.181 243 Y CB -0.737 37.681 38.460 -0.070 0.000 0.989 243 Y HN -0.063 nan 8.280 nan 0.000 0.527 244 K N 0.153 120.146 120.400 -0.678 0.000 2.025 244 K HA -0.090 4.225 4.320 -0.008 0.000 0.207 244 K C 2.015 178.357 176.600 -0.430 0.000 1.049 244 K CA 1.945 57.918 56.287 -0.525 0.000 0.933 244 K CB -0.351 31.774 32.500 -0.625 0.000 0.714 244 K HN 0.349 nan 8.250 nan 0.000 0.438 245 T N 1.090 115.253 114.554 -0.652 0.000 2.867 245 T HA -0.103 4.242 4.350 -0.008 0.000 0.268 245 T C 1.944 176.262 174.700 -0.637 0.000 1.057 245 T CA 1.184 62.789 62.100 -0.825 0.000 1.136 245 T CB -0.195 67.792 68.868 -1.469 0.000 0.874 245 T HN 0.297 nan 8.240 nan 0.000 0.466 246 A N 0.913 123.528 122.820 -0.341 0.000 2.024 246 A HA 0.293 4.608 4.320 -0.008 0.000 0.220 246 A C 2.111 179.739 177.584 0.074 0.000 1.164 246 A CA 1.376 53.400 52.037 -0.022 0.000 0.643 246 A CB -1.263 17.836 19.000 0.166 0.000 0.806 246 A HN 0.853 nan 8.150 nan 0.000 0.451 247 G N -2.268 106.517 108.800 -0.026 0.000 2.283 247 G HA2 0.134 4.089 3.960 -0.008 0.000 0.280 247 G HA3 0.134 4.089 3.960 -0.008 0.000 0.280 247 G C 1.478 176.400 174.900 0.036 0.000 1.029 247 G CA 0.994 46.084 45.100 -0.016 0.000 0.840 247 G HN 2.137 nan 8.290 nan 0.000 0.505 248 G N -2.179 106.666 108.800 0.074 0.000 2.176 248 G HA2 -0.206 3.750 3.960 -0.008 0.000 0.253 248 G HA3 -0.206 3.750 3.960 -0.008 0.000 0.253 248 G C 0.463 175.393 174.900 0.051 0.000 0.979 248 G CA 0.565 45.698 45.100 0.055 0.000 0.641 248 G HN 1.313 nan 8.290 nan 0.000 0.530 249 L N 0.514 121.790 121.223 0.087 0.000 2.399 249 L HA 0.639 4.974 4.340 -0.008 0.000 0.265 249 L C 0.910 177.789 176.870 0.015 0.000 1.089 249 L CA -1.124 53.724 54.840 0.014 0.000 0.802 249 L CB 1.188 43.211 42.059 -0.059 0.000 1.180 249 L HN 0.005 nan 8.230 nan 0.000 0.454 250 I N 1.193 121.678 120.570 -0.141 0.000 2.342 250 I HA 0.248 4.413 4.170 -0.008 0.000 0.291 250 I C -1.053 174.866 176.117 -0.329 0.000 1.010 250 I CA -0.166 61.025 61.300 -0.182 0.000 1.308 250 I CB 0.528 38.374 38.000 -0.257 0.000 1.400 250 I HN 0.352 nan 8.210 nan 0.000 0.488 251 Y N 3.829 124.045 120.300 -0.139 0.000 2.391 251 Y HA 0.292 4.836 4.550 -0.010 0.000 0.341 251 Y C -0.438 175.450 175.900 -0.019 0.000 0.965 251 Y CA -0.763 57.308 58.100 -0.049 0.000 1.067 251 Y CB 1.375 39.838 38.460 0.005 0.000 1.199 251 Y HN 0.493 nan 8.280 nan 0.000 0.450 252 W N 5.692 127.145 121.300 0.255 0.000 2.257 252 W HA 0.308 4.963 4.660 -0.010 0.000 0.337 252 W C 0.276 176.933 176.519 0.231 0.000 1.321 252 W CA -0.188 57.317 57.345 0.267 0.000 1.267 252 W CB 0.340 30.004 29.460 0.341 0.000 1.187 252 W HN 0.378 nan 8.180 nan 0.000 0.565 253 I N -0.348 120.544 120.570 0.536 0.000 3.436 253 I HA 0.750 4.915 4.170 -0.008 0.000 0.300 253 I C 1.122 177.545 176.117 0.510 0.000 1.131 253 I CA -1.265 60.253 61.300 0.363 0.000 1.001 253 I CB 1.163 39.276 38.000 0.188 0.000 1.305 253 I HN 0.461 nan 8.210 nan 0.000 0.494 254 G N 1.642 110.745 108.800 0.504 0.000 3.210 254 G HA2 0.243 4.198 3.960 -0.008 0.000 0.220 254 G HA3 0.243 4.198 3.960 -0.008 0.000 0.220 254 G C 0.334 175.701 174.900 0.779 0.000 1.200 254 G CA -0.197 45.289 45.100 0.644 0.000 0.834 254 G HN 0.369 nan 8.290 nan 0.000 0.524 255 L N 1.013 122.545 121.223 0.515 0.000 2.360 255 L HA 0.471 4.806 4.340 -0.008 0.000 0.276 255 L C 0.328 177.293 176.870 0.158 0.000 1.121 255 L CA 0.147 55.021 54.840 0.057 0.000 0.845 255 L CB 1.480 43.370 42.059 -0.281 0.000 1.143 255 L HN 0.052 nan 8.230 nan 0.000 0.452 256 T N 3.103 117.693 114.554 0.060 0.000 2.886 256 T HA 0.262 4.607 4.350 -0.008 0.000 0.330 256 T C -0.954 173.482 174.700 -0.440 0.000 1.488 256 T CA -0.851 61.079 62.100 -0.284 0.000 1.054 256 T CB 1.241 69.638 68.868 -0.785 0.000 1.348 256 T HN 0.444 nan 8.240 nan 0.000 0.489 257 K N 1.694 121.635 120.400 -0.764 0.000 2.270 257 K HA 0.717 5.033 4.320 -0.008 0.000 0.276 257 K C -0.264 176.049 176.600 -0.479 0.000 1.023 257 K CA -0.415 55.389 56.287 -0.804 0.000 0.955 257 K CB 1.128 33.089 32.500 -0.899 0.000 0.975 257 K HN 0.693 nan 8.250 nan 0.000 0.471 258 A N 1.333 123.927 122.820 -0.378 0.000 2.599 258 A HA 0.791 5.106 4.320 -0.008 0.000 0.290 258 A C -0.485 176.983 177.584 -0.194 0.000 1.101 258 A CA -0.193 51.700 52.037 -0.239 0.000 0.674 258 A CB 1.224 20.133 19.000 -0.152 0.000 1.277 258 A HN 0.844 nan 8.150 nan 0.000 0.419 259 G N -0.726 107.993 108.800 -0.137 0.000 2.860 259 G HA2 0.051 4.006 3.960 -0.008 0.000 0.553 259 G HA3 0.051 4.006 3.960 -0.008 0.000 0.553 259 G C 0.681 175.506 174.900 -0.125 0.000 1.439 259 G CA 0.081 45.117 45.100 -0.106 0.000 0.879 259 G HN 1.109 nan 8.290 nan 0.000 0.545 260 M N 0.207 119.750 119.600 -0.094 0.000 2.149 260 M HA -0.063 4.412 4.480 -0.008 0.000 0.261 260 M C 2.278 178.511 176.300 -0.112 0.000 1.064 260 M CA 2.252 57.495 55.300 -0.095 0.000 1.102 260 M CB -0.972 31.589 32.600 -0.066 0.000 1.369 260 M HN 0.762 nan 8.290 nan 0.000 0.408 261 E N -0.944 119.191 120.200 -0.109 0.000 2.489 261 E HA 0.160 4.505 4.350 -0.008 0.000 0.193 261 E C 0.948 177.446 176.600 -0.170 0.000 1.057 261 E CA 0.314 56.647 56.400 -0.112 0.000 0.866 261 E CB 0.006 29.661 29.700 -0.075 0.000 0.916 261 E HN 0.668 nan 8.360 nan 0.000 0.500 262 G N 2.635 111.297 108.800 -0.230 0.000 2.198 262 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.260 262 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.260 262 G C -0.348 174.299 174.900 -0.422 0.000 1.025 262 G CA 0.220 45.107 45.100 -0.356 0.000 0.769 262 G HN 0.190 nan 8.290 nan 0.000 0.507 263 D N -0.690 119.534 120.400 -0.293 0.000 2.382 263 D HA 0.294 4.929 4.640 -0.008 0.000 0.240 263 D C 0.951 177.001 176.300 -0.418 0.000 1.146 263 D CA -0.044 53.807 54.000 -0.249 0.000 0.897 263 D CB 0.415 41.170 40.800 -0.074 0.000 1.197 263 D HN 0.320 nan 8.370 nan 0.000 0.432 264 W N 1.014 122.086 121.300 -0.381 0.000 2.158 264 W HA 0.213 4.869 4.660 -0.007 0.000 0.339 264 W C 0.995 176.956 176.519 -0.930 0.000 1.294 264 W CA -0.055 56.851 57.345 -0.732 0.000 1.231 264 W CB 0.440 29.311 29.460 -0.981 0.000 1.143 264 W HN 0.208 nan 8.180 nan 0.000 0.571 265 S N 1.104 116.485 115.700 -0.531 0.000 2.638 265 S HA 0.636 5.101 4.470 -0.008 0.000 0.274 265 S C -1.671 172.772 174.600 -0.262 0.000 1.157 265 S CA -1.312 56.709 58.200 -0.298 0.000 0.826 265 S CB 1.086 64.227 63.200 -0.099 0.000 1.139 265 S HN 0.455 nan 8.310 nan 0.000 0.474 266 W N 0.714 122.145 121.300 0.218 0.000 2.478 266 W HA 0.576 5.231 4.660 -0.007 0.000 0.318 266 W C 1.279 177.891 176.519 0.155 0.000 1.062 266 W CA -0.883 56.590 57.345 0.213 0.000 1.210 266 W CB 1.808 31.401 29.460 0.222 0.000 1.325 266 W HN 0.607 nan 8.180 nan 0.000 0.496 267 V N 3.078 123.271 119.914 0.466 0.000 2.759 267 V HA -0.248 3.867 4.120 -0.008 0.000 0.256 267 V C 1.643 177.751 176.094 0.024 0.000 1.080 267 V CA 2.533 65.014 62.300 0.301 0.000 1.101 267 V CB -0.387 31.685 31.823 0.414 0.000 0.698 267 V HN 0.714 nan 8.190 nan 0.000 0.477 268 D N -1.733 118.666 120.400 -0.001 0.000 2.349 268 D HA -0.043 4.592 4.640 -0.008 0.000 0.224 268 D C 0.758 177.003 176.300 -0.091 0.000 1.029 268 D CA 0.779 54.606 54.000 -0.287 0.000 0.879 268 D CB -0.235 40.480 40.800 -0.141 0.000 0.906 268 D HN 0.520 nan 8.370 nan 0.000 0.528 269 D N -1.292 119.150 120.400 0.069 0.000 2.911 269 D HA -0.146 4.489 4.640 -0.008 0.000 0.199 269 D C -0.552 175.850 176.300 0.169 0.000 1.041 269 D CA 1.066 55.135 54.000 0.115 0.000 1.013 269 D CB -2.189 38.642 40.800 0.050 0.000 1.093 269 D HN 0.285 nan 8.370 nan 0.000 0.431 270 T N 2.503 117.176 114.554 0.198 0.000 2.871 270 T HA 0.226 4.571 4.350 -0.008 0.000 0.296 270 T C -2.208 172.732 174.700 0.399 0.000 0.998 270 T CA -0.407 61.824 62.100 0.217 0.000 1.162 270 T CB 0.897 69.810 68.868 0.074 0.000 0.947 270 T HN -0.040 nan 8.240 nan 0.000 0.536 271 P HA 0.089 nan 4.420 nan 0.000 0.265 271 P C -0.605 176.987 177.300 0.486 0.000 1.193 271 P CA -0.256 63.041 63.100 0.328 0.000 0.765 271 P CB 0.241 32.068 31.700 0.213 0.000 0.823 272 F N 3.689 123.828 119.950 0.315 0.000 2.424 272 F HA 0.277 4.796 4.527 -0.013 0.000 0.356 272 F C 0.549 176.511 175.800 0.270 0.000 1.110 272 F CA -0.449 57.732 58.000 0.300 0.000 1.161 272 F CB 0.380 39.402 39.000 0.037 0.000 1.115 272 F HN 0.163 nan 8.300 nan 0.000 0.507 273 N N 6.451 125.042 118.700 -0.181 0.000 2.500 273 N HA 0.068 4.803 4.740 -0.008 0.000 0.236 273 N C 0.795 176.171 175.510 -0.223 0.000 1.022 273 N CA 0.002 53.002 53.050 -0.083 0.000 0.935 273 N CB 1.054 39.541 38.487 -0.001 0.000 1.147 273 N HN 0.870 nan 8.380 nan 0.000 0.512 274 K N 2.643 123.073 120.400 0.051 0.000 2.057 274 K HA -0.055 4.260 4.320 -0.008 0.000 0.206 274 K C 1.281 177.952 176.600 0.117 0.000 1.050 274 K CA 1.066 57.484 56.287 0.218 0.000 0.935 274 K CB 0.217 32.925 32.500 0.348 0.000 0.715 274 K HN 0.291 nan 8.250 nan 0.000 0.439 275 V N 1.577 121.530 119.914 0.065 0.000 2.261 275 V HA -0.251 3.864 4.120 -0.008 0.000 0.246 275 V C 2.382 178.455 176.094 -0.035 0.000 1.047 275 V CA 1.722 64.037 62.300 0.026 0.000 1.015 275 V CB -0.434 31.403 31.823 0.022 0.000 0.642 275 V HN 0.432 nan 8.190 nan 0.000 0.446 276 Q N -0.455 119.311 119.800 -0.057 0.000 2.297 276 Q HA -0.036 4.300 4.340 -0.008 0.000 0.204 276 Q C 2.299 178.139 176.000 -0.267 0.000 0.962 276 Q CA 1.208 56.935 55.803 -0.126 0.000 0.879 276 Q CB -0.214 28.497 28.738 -0.046 0.000 0.947 276 Q HN 0.596 nan 8.270 nan 0.000 0.462 277 S N 0.553 116.158 115.700 -0.158 0.000 2.528 277 S HA 0.137 4.602 4.470 -0.008 0.000 0.219 277 S C 1.850 176.360 174.600 -0.150 0.000 0.985 277 S CA 0.426 58.551 58.200 -0.124 0.000 0.914 277 S CB 0.191 63.436 63.200 0.075 0.000 0.776 277 S HN 0.425 nan 8.310 nan 0.000 0.526 278 A N 3.038 125.832 122.820 -0.043 0.000 1.940 278 A HA -0.204 4.111 4.320 -0.008 0.000 0.219 278 A C 2.062 179.624 177.584 -0.037 0.000 1.176 278 A CA 1.571 53.667 52.037 0.098 0.000 0.631 278 A CB -0.543 18.476 19.000 0.032 0.000 0.814 278 A HN 0.657 nan 8.150 nan 0.000 0.446 279 R N -2.055 118.249 120.500 -0.327 0.000 2.323 279 R HA 0.076 4.411 4.340 -0.008 0.000 0.198 279 R C 0.585 176.653 176.300 -0.387 0.000 0.988 279 R CA 0.888 56.778 56.100 -0.351 0.000 1.041 279 R CB -0.359 29.699 30.300 -0.402 0.000 0.926 279 R HN 0.384 nan 8.270 nan 0.000 0.476 280 F N -0.424 119.233 119.950 -0.487 0.000 2.746 280 F HA 0.292 4.814 4.527 -0.008 0.000 0.297 280 F C 0.243 175.385 175.800 -1.096 0.000 1.113 280 F CA -1.434 55.960 58.000 -1.009 0.000 1.367 280 F CB -0.219 37.714 39.000 -1.778 0.000 1.111 280 F HN -0.058 nan 8.300 nan 0.000 0.590 281 W N 0.783 121.859 121.300 -0.374 0.000 2.251 281 W HA 0.440 5.098 4.660 -0.004 0.000 0.329 281 W C 0.226 176.684 176.519 -0.101 0.000 1.234 281 W CA -0.761 56.505 57.345 -0.132 0.000 1.228 281 W CB 0.322 29.767 29.460 -0.026 0.000 1.135 281 W HN -0.305 nan 8.180 nan 0.000 0.576 282 I N 4.921 125.631 120.570 0.234 0.000 2.668 282 I HA -0.019 4.146 4.170 -0.008 0.000 0.285 282 I C -1.700 174.489 176.117 0.120 0.000 1.168 282 I CA -1.470 59.903 61.300 0.122 0.000 1.424 282 I CB 0.123 38.191 38.000 0.113 0.000 1.377 282 I HN -0.026 nan 8.210 nan 0.000 0.560 283 P HA -0.022 nan 4.420 nan 0.000 0.261 283 P C 0.776 178.090 177.300 0.024 0.000 1.173 283 P CA 0.897 64.017 63.100 0.033 0.000 0.760 283 P CB 0.543 32.249 31.700 0.011 0.000 0.783 284 G N 1.569 110.368 108.800 -0.001 0.000 2.258 284 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.233 284 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.233 284 G C 0.041 174.919 174.900 -0.035 0.000 1.006 284 G CA -0.334 44.757 45.100 -0.015 0.000 0.620 284 G HN 0.519 nan 8.290 nan 0.000 0.511 285 E N 1.728 121.917 120.200 -0.019 0.000 2.248 285 E HA 0.503 4.848 4.350 -0.008 0.000 0.272 285 E C -2.496 173.833 176.600 -0.452 0.000 1.008 285 E CA -1.888 54.466 56.400 -0.075 0.000 0.856 285 E CB 1.773 31.577 29.700 0.175 0.000 1.120 285 E HN 0.272 nan 8.360 nan 0.000 0.397 286 P HA 0.124 nan 4.420 nan 0.000 0.280 286 P C 0.003 177.205 177.300 -0.163 0.000 1.244 286 P CA -0.273 62.537 63.100 -0.484 0.000 0.784 286 P CB 0.616 31.908 31.700 -0.680 0.000 0.913 287 N N 1.993 120.674 118.700 -0.030 0.000 2.184 287 N HA -0.056 4.679 4.740 -0.008 0.000 0.206 287 N C 0.349 175.880 175.510 0.034 0.000 1.151 287 N CA -0.322 52.727 53.050 -0.002 0.000 0.878 287 N CB -0.909 37.581 38.487 0.005 0.000 1.014 287 N HN 0.217 nan 8.380 nan 0.000 0.512 288 N N 0.647 119.392 118.700 0.075 0.000 2.705 288 N HA -0.213 4.522 4.740 -0.008 0.000 0.255 288 N C -0.610 174.924 175.510 0.040 0.000 1.008 288 N CA 0.724 53.820 53.050 0.077 0.000 0.742 288 N CB -1.484 37.052 38.487 0.082 0.000 0.906 288 N HN 0.612 nan 8.380 nan 0.000 0.541 289 A N 0.446 123.291 122.820 0.041 0.000 2.566 289 A HA 0.460 4.775 4.320 -0.008 0.000 0.245 289 A C 1.772 179.364 177.584 0.014 0.000 1.056 289 A CA 0.819 52.874 52.037 0.030 0.000 0.757 289 A CB -0.449 18.576 19.000 0.041 0.000 0.979 289 A HN 1.629 nan 8.150 nan 0.000 0.508 290 G N 2.518 111.325 108.800 0.013 0.000 2.203 290 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.263 290 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.263 290 G C 0.395 175.296 174.900 0.003 0.000 1.012 290 G CA 0.533 45.638 45.100 0.007 0.000 0.749 290 G HN 1.524 nan 8.290 nan 0.000 0.512 291 N N -0.785 117.921 118.700 0.010 0.000 2.721 291 N HA -0.189 4.546 4.740 -0.008 0.000 0.249 291 N C 0.289 175.801 175.510 0.004 0.000 1.072 291 N CA 1.525 54.595 53.050 0.033 0.000 0.710 291 N CB -1.215 37.297 38.487 0.042 0.000 0.993 291 N HN 0.904 nan 8.380 nan 0.000 0.547 292 N N -0.167 118.446 118.700 -0.145 0.000 2.381 292 N HA 0.019 4.754 4.740 -0.008 0.000 0.257 292 N C -1.260 173.899 175.510 -0.584 0.000 1.409 292 N CA -0.024 52.791 53.050 -0.392 0.000 0.836 292 N CB 0.577 38.979 38.487 -0.141 0.000 1.384 292 N HN 0.182 nan 8.380 nan 0.000 0.490 293 E N 0.880 120.786 120.200 -0.490 0.000 2.267 293 E HA 0.165 4.510 4.350 -0.008 0.000 0.241 293 E C -0.539 176.029 176.600 -0.053 0.000 0.950 293 E CA -0.452 55.852 56.400 -0.159 0.000 0.776 293 E CB 0.526 30.276 29.700 0.083 0.000 1.207 293 E HN 0.323 nan 8.360 nan 0.000 0.436 294 H N -0.166 118.925 119.070 0.035 0.000 2.672 294 H HA 0.233 4.783 4.556 -0.009 0.000 0.277 294 H C 0.078 175.256 175.328 -0.249 0.000 1.074 294 H CA -0.402 55.524 56.048 -0.203 0.000 1.173 294 H CB 0.249 29.843 29.762 -0.280 0.000 1.558 294 H HN 0.288 nan 8.280 nan 0.000 0.539 295 c N -0.142 118.522 118.600 0.107 0.000 2.971 295 c HA 0.845 5.410 4.570 -0.008 0.000 0.310 295 c C 0.956 175.340 174.090 0.491 0.000 1.285 295 c CA -0.740 55.573 56.329 -0.027 0.000 1.593 295 c CB 1.931 43.996 42.510 -0.742 0.000 2.076 295 c HN 0.575 nan 8.230 nan 0.000 0.472 296 G N 1.344 110.406 108.800 0.437 0.000 2.524 296 G HA2 0.700 4.655 3.960 -0.008 0.000 0.310 296 G HA3 0.700 4.655 3.960 -0.008 0.000 0.310 296 G C -1.431 173.718 174.900 0.415 0.000 1.279 296 G CA -0.374 44.912 45.100 0.310 0.000 0.974 296 G HN 0.903 nan 8.290 nan 0.000 0.484 297 N N -0.489 118.301 118.700 0.149 0.000 2.405 297 N HA 0.543 5.278 4.740 -0.008 0.000 0.285 297 N C -1.095 174.412 175.510 -0.005 0.000 1.262 297 N CA -1.022 52.040 53.050 0.021 0.000 0.773 297 N CB 1.525 39.742 38.487 -0.450 0.000 1.490 297 N HN 0.364 nan 8.380 nan 0.000 0.486 298 I N 0.648 121.251 120.570 0.056 0.000 2.325 298 I HA 0.199 4.364 4.170 -0.008 0.000 0.291 298 I C 1.208 177.365 176.117 0.066 0.000 1.019 298 I CA -0.204 61.191 61.300 0.158 0.000 1.302 298 I CB 1.175 39.300 38.000 0.208 0.000 1.401 298 I HN 0.762 nan 8.210 nan 0.000 0.485 299 K N 5.114 125.549 120.400 0.058 0.000 2.362 299 K HA 0.375 4.690 4.320 -0.008 0.000 0.203 299 K C 0.420 177.028 176.600 0.014 0.000 1.198 299 K CA 0.089 56.372 56.287 -0.007 0.000 0.908 299 K CB 0.641 33.125 32.500 -0.027 0.000 1.236 299 K HN 0.645 nan 8.250 nan 0.000 0.487 300 A N 2.411 125.236 122.820 0.009 0.000 2.324 300 A HA 0.477 4.793 4.320 -0.008 0.000 0.330 300 A C -2.578 174.945 177.584 -0.101 0.000 1.165 300 A CA -1.703 50.311 52.037 -0.039 0.000 0.813 300 A CB 0.762 19.728 19.000 -0.057 0.000 1.197 300 A HN 0.133 nan 8.150 nan 0.000 0.484 301 P HA 0.216 nan 4.420 nan 0.000 0.238 301 P C -0.534 176.373 177.300 -0.655 0.000 1.794 301 P CA 0.398 63.390 63.100 -0.180 0.000 1.088 301 P CB 0.247 31.969 31.700 0.036 0.000 1.923 302 S N 1.775 116.778 115.700 -1.161 0.000 2.587 302 S HA 0.263 4.728 4.470 -0.008 0.000 0.269 302 S C 0.814 174.874 174.600 -0.901 0.000 1.154 302 S CA -0.695 56.912 58.200 -0.988 0.000 0.824 302 S CB 0.613 63.577 63.200 -0.394 0.000 1.118 302 S HN 0.099 nan 8.310 nan 0.000 0.462 303 L N 1.385 122.356 121.223 -0.419 0.000 2.127 303 L HA -0.027 4.308 4.340 -0.008 0.000 0.211 303 L C 0.947 177.765 176.870 -0.086 0.000 1.089 303 L CA 1.207 56.007 54.840 -0.067 0.000 0.757 303 L CB -0.217 41.901 42.059 0.098 0.000 0.899 303 L HN 0.671 nan 8.230 nan 0.000 0.434 304 Q N -0.592 119.121 119.800 -0.145 0.000 2.553 304 Q HA 0.254 4.589 4.340 -0.008 0.000 0.221 304 Q C 0.568 176.483 176.000 -0.141 0.000 1.219 304 Q CA 0.009 55.736 55.803 -0.127 0.000 0.955 304 Q CB 1.023 29.717 28.738 -0.074 0.000 1.399 304 Q HN 0.279 nan 8.270 nan 0.000 0.551 305 A N 2.206 124.918 122.820 -0.180 0.000 2.138 305 A HA 0.135 4.451 4.320 -0.008 0.000 0.203 305 A C -0.326 177.333 177.584 0.126 0.000 1.286 305 A CA -0.215 51.786 52.037 -0.060 0.000 0.929 305 A CB 0.523 19.511 19.000 -0.021 0.000 0.975 305 A HN 0.516 nan 8.150 nan 0.000 0.480 306 W N 0.620 121.885 121.300 -0.057 0.000 2.251 306 W HA 0.616 5.273 4.660 -0.005 0.000 0.329 306 W C -0.008 176.558 176.519 0.080 0.000 1.234 306 W CA -1.145 56.126 57.345 -0.125 0.000 1.228 306 W CB 0.015 29.138 29.460 -0.562 0.000 1.135 306 W HN 0.288 nan 8.180 nan 0.000 0.576 307 N N 1.690 120.572 118.700 0.302 0.000 2.225 307 N HA 0.179 4.914 4.740 -0.008 0.000 0.298 307 N C -1.394 174.300 175.510 0.307 0.000 1.076 307 N CA -0.523 52.709 53.050 0.302 0.000 0.792 307 N CB 1.337 39.901 38.487 0.128 0.000 1.498 307 N HN 0.320 nan 8.380 nan 0.000 0.474 308 D N 1.513 122.127 120.400 0.356 0.000 2.256 308 D HA 0.571 5.206 4.640 -0.008 0.000 0.250 308 D C -0.838 175.630 176.300 0.280 0.000 1.093 308 D CA -0.517 53.698 54.000 0.358 0.000 0.882 308 D CB 1.386 42.453 40.800 0.446 0.000 1.185 308 D HN 0.550 nan 8.370 nan 0.000 0.437 309 A N 2.491 125.522 122.820 0.352 0.000 2.566 309 A HA 0.669 4.984 4.320 -0.008 0.000 0.292 309 A C -2.954 174.882 177.584 0.420 0.000 1.112 309 A CA -1.691 50.548 52.037 0.337 0.000 0.707 309 A CB 1.443 20.604 19.000 0.269 0.000 1.302 309 A HN 0.421 nan 8.150 nan 0.000 0.409 310 P HA 0.219 nan 4.420 nan 0.000 0.267 310 P C 0.567 178.104 177.300 0.395 0.000 1.205 310 P CA -0.223 63.012 63.100 0.225 0.000 0.765 310 P CB 0.423 32.213 31.700 0.150 0.000 0.828 311 c N 1.486 120.190 118.600 0.174 0.000 2.410 311 c HA -0.101 4.464 4.570 -0.008 0.000 0.281 311 c C 1.680 175.891 174.090 0.201 0.000 1.318 311 c CA 1.032 57.398 56.329 0.062 0.000 1.776 311 c CB -1.239 41.220 42.510 -0.085 0.000 1.942 311 c HN 0.606 nan 8.230 nan 0.000 0.508 312 D N 0.323 120.847 120.400 0.206 0.000 2.340 312 D HA 0.049 4.684 4.640 -0.008 0.000 0.220 312 D C 0.696 177.133 176.300 0.228 0.000 1.039 312 D CA 0.510 54.624 54.000 0.190 0.000 0.866 312 D CB -0.014 40.855 40.800 0.114 0.000 0.913 312 D HN 0.481 nan 8.370 nan 0.000 0.523 313 K N 1.209 121.820 120.400 0.352 0.000 2.154 313 K HA 0.169 4.484 4.320 -0.008 0.000 0.264 313 K C -0.096 176.670 176.600 0.277 0.000 1.008 313 K CA -0.326 56.098 56.287 0.228 0.000 0.937 313 K CB 0.785 33.418 32.500 0.221 0.000 1.002 313 K HN -0.103 nan 8.250 nan 0.000 0.469 314 T N 0.465 114.965 114.554 -0.090 0.000 2.795 314 T HA 0.637 4.982 4.350 -0.008 0.000 0.282 314 T C -0.512 173.892 174.700 -0.494 0.000 0.980 314 T CA -0.590 61.496 62.100 -0.024 0.000 1.012 314 T CB 0.134 68.995 68.868 -0.011 0.000 0.936 314 T HN 0.301 nan 8.240 nan 0.000 0.457 315 F N 0.425 120.417 119.950 0.071 0.000 2.664 315 F HA 0.538 5.061 4.527 -0.006 0.000 0.317 315 F C 0.048 175.857 175.800 0.016 0.000 1.108 315 F CA -1.567 56.322 58.000 -0.184 0.000 0.957 315 F CB 1.426 40.026 39.000 -0.666 0.000 1.365 315 F HN 0.480 nan 8.300 nan 0.000 0.475 316 L N 1.459 122.717 121.223 0.058 0.000 2.473 316 L HA 0.250 4.585 4.340 -0.008 0.000 0.265 316 L C -0.609 176.420 176.870 0.264 0.000 1.243 316 L CA 0.141 54.954 54.840 -0.045 0.000 0.822 316 L CB 0.110 41.841 42.059 -0.547 0.000 1.101 316 L HN 0.599 nan 8.230 nan 0.000 0.507 317 F N -0.951 119.179 119.950 0.299 0.000 2.662 317 F HA 0.746 5.267 4.527 -0.009 0.000 0.312 317 F C -1.039 174.892 175.800 0.218 0.000 1.113 317 F CA -1.251 56.955 58.000 0.343 0.000 0.951 317 F CB 1.115 40.280 39.000 0.275 0.000 1.344 317 F HN 0.045 nan 8.300 nan 0.000 0.462 318 I N 2.324 123.045 120.570 0.253 0.000 2.418 318 I HA 0.429 4.594 4.170 -0.008 0.000 0.287 318 I C -0.925 175.281 176.117 0.149 0.000 1.008 318 I CA -0.580 60.655 61.300 -0.107 0.000 1.104 318 I CB 1.566 39.277 38.000 -0.482 0.000 1.264 318 I HN 0.703 nan 8.210 nan 0.000 0.438 319 c N 4.996 123.727 118.600 0.218 0.000 2.364 319 c HA 0.538 5.103 4.570 -0.008 0.000 0.356 319 c C 0.253 174.523 174.090 0.300 0.000 1.201 319 c CA -0.621 55.888 56.329 0.300 0.000 2.227 319 c CB 1.061 43.812 42.510 0.402 0.000 2.387 319 c HN 0.705 nan 8.230 nan 0.000 0.546 320 K N 2.060 122.597 120.400 0.229 0.000 2.427 320 K HA 0.682 4.997 4.320 -0.008 0.000 0.252 320 K C -0.893 175.748 176.600 0.069 0.000 0.931 320 K CA -0.426 55.869 56.287 0.014 0.000 0.793 320 K CB 1.136 33.551 32.500 -0.141 0.000 1.211 320 K HN 0.966 nan 8.250 nan 0.000 0.426 321 R N 2.365 122.872 120.500 0.011 0.000 2.698 321 R HA 0.526 4.861 4.340 -0.008 0.000 0.275 321 R C -3.028 173.259 176.300 -0.022 0.000 1.001 321 R CA -2.178 53.898 56.100 -0.040 0.000 0.896 321 R CB 1.390 31.590 30.300 -0.166 0.000 1.218 321 R HN 0.293 nan 8.270 nan 0.000 0.462 322 P HA -0.076 nan 4.420 nan 0.000 0.269 322 P C -1.318 176.054 177.300 0.120 0.000 1.209 322 P CA -0.111 63.006 63.100 0.028 0.000 0.776 322 P CB 0.205 31.914 31.700 0.014 0.000 0.876 323 Y N 3.556 123.892 120.300 0.059 0.000 2.377 323 Y HA 0.304 4.849 4.550 -0.008 0.000 0.330 323 Y C 0.248 176.201 175.900 0.089 0.000 1.108 323 Y CA 0.068 58.266 58.100 0.165 0.000 1.308 323 Y CB 0.281 38.828 38.460 0.146 0.000 1.216 323 Y HN 0.191 nan 8.280 nan 0.000 0.518 324 V N 0.000 119.672 119.914 -0.403 0.000 2.409 324 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 324 V CA 0.000 62.146 62.300 -0.257 0.000 1.235 324 V CB 0.000 31.702 31.823 -0.201 0.000 1.184 324 V HN 0.000 nan 8.190 nan 0.000 0.556