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 3nv2_1_A DATA FIRST_RESID 188 DATA SEQUENCE HPAYPMPFIT TILGGLYPSK SILLSGTVLP SAQRFHINLC SGNHIAFHLN DATA SEQUENCE PRFDENAVVR NTQIDNSWGS EERSLPRKMP FVRGQSFSVW ILCEAHCLKV DATA SEQUENCE AVDGQHLFEY YHRLRNLPTI NRLEVGGDIQ LTHVQT 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 188 H HA 0.000 nan 4.556 nan 0.000 0.296 188 H C 0.000 175.334 175.328 0.010 0.000 0.993 188 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 188 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 189 P HA 0.129 nan 4.420 nan 0.000 0.265 189 P C 0.090 177.449 177.300 0.098 0.000 1.187 189 P CA -0.078 63.059 63.100 0.062 0.000 0.766 189 P CB 0.723 32.440 31.700 0.027 0.000 0.820 190 A N 2.875 125.743 122.820 0.080 0.000 2.313 190 A HA 0.311 4.632 4.320 0.001 0.000 0.261 190 A C -0.397 177.282 177.584 0.159 0.000 1.090 190 A CA -0.218 51.892 52.037 0.122 0.000 0.807 190 A CB -0.042 18.995 19.000 0.062 0.000 1.055 190 A HN 0.557 nan 8.150 nan 0.000 0.492 191 Y N 0.806 121.047 120.300 -0.097 0.000 2.326 191 Y HA 0.361 4.912 4.550 0.001 0.000 0.324 191 Y C -1.328 174.546 175.900 -0.043 0.000 1.291 191 Y CA -1.806 56.207 58.100 -0.145 0.000 1.348 191 Y CB 0.779 39.024 38.460 -0.358 0.000 1.294 191 Y HN 0.526 nan 8.280 nan 0.000 0.525 192 P HA 0.126 nan 4.420 nan 0.000 0.274 192 P C -1.017 176.409 177.300 0.209 0.000 1.237 192 P CA 0.017 63.213 63.100 0.160 0.000 0.793 192 P CB 0.951 32.748 31.700 0.161 0.000 0.977 193 M N 2.274 121.962 119.600 0.146 0.000 2.263 193 M HA 0.343 4.823 4.480 0.001 0.000 0.295 193 M C -2.147 174.218 176.300 0.109 0.000 1.028 193 M CA -1.988 53.392 55.300 0.134 0.000 0.921 193 M CB 1.395 34.046 32.600 0.085 0.000 1.601 193 M HN 0.327 nan 8.290 nan 0.000 0.440 194 P HA 0.366 nan 4.420 nan 0.000 0.274 194 P C -1.396 176.023 177.300 0.198 0.000 1.231 194 P CA -0.271 62.908 63.100 0.131 0.000 0.790 194 P CB 0.873 32.639 31.700 0.110 0.000 0.951 195 F N 2.333 122.324 119.950 0.067 0.000 2.415 195 F HA 0.517 5.044 4.527 0.001 0.000 0.348 195 F C -0.558 175.294 175.800 0.087 0.000 1.119 195 F CA -1.169 56.890 58.000 0.098 0.000 1.069 195 F CB 0.539 39.625 39.000 0.143 0.000 1.124 195 F HN 0.135 nan 8.300 nan 0.000 0.472 196 I N 5.561 125.744 120.570 -0.646 0.000 2.447 196 I HA 0.368 4.538 4.170 0.001 0.000 0.287 196 I C -0.516 175.188 176.117 -0.689 0.000 1.023 196 I CA -0.474 60.520 61.300 -0.510 0.000 1.083 196 I CB 2.191 40.070 38.000 -0.201 0.000 1.245 196 I HN 0.570 nan 8.210 nan 0.000 0.434 197 T N 3.523 117.752 114.554 -0.541 0.000 2.923 197 T HA 0.449 4.800 4.350 0.001 0.000 0.311 197 T C -0.522 174.105 174.700 -0.123 0.000 1.183 197 T CA -0.372 61.531 62.100 -0.329 0.000 1.020 197 T CB 1.456 70.151 68.868 -0.289 0.000 1.165 197 T HN 0.571 nan 8.240 nan 0.000 0.482 198 T N 4.053 118.571 114.554 -0.059 0.000 2.897 198 T HA 0.510 4.861 4.350 0.001 0.000 0.294 198 T C 0.388 175.098 174.700 0.016 0.000 1.004 198 T CA -0.549 61.541 62.100 -0.016 0.000 1.106 198 T CB 0.315 69.179 68.868 -0.008 0.000 0.949 198 T HN 0.523 nan 8.240 nan 0.000 0.520 199 I N 3.264 123.851 120.570 0.027 0.000 2.313 199 I HA 0.203 4.373 4.170 0.001 0.000 0.286 199 I C 0.141 176.288 176.117 0.051 0.000 1.091 199 I CA -0.645 60.681 61.300 0.043 0.000 1.216 199 I CB 0.179 38.203 38.000 0.039 0.000 1.434 199 I HN 0.427 nan 8.210 nan 0.000 0.487 200 L N 6.129 127.385 121.223 0.055 0.000 2.601 200 L HA 0.067 4.408 4.340 0.001 0.000 0.277 200 L C 1.475 178.397 176.870 0.086 0.000 1.219 200 L CA 0.731 55.606 54.840 0.058 0.000 0.915 200 L CB -0.113 41.978 42.059 0.052 0.000 1.160 200 L HN 0.967 nan 8.230 nan 0.000 0.494 201 G N 1.638 110.488 108.800 0.082 0.000 2.217 201 G HA2 -0.101 3.859 3.960 0.001 0.000 0.246 201 G HA3 -0.101 3.859 3.960 0.001 0.000 0.246 201 G C 0.708 175.699 174.900 0.152 0.000 0.990 201 G CA -0.081 45.089 45.100 0.116 0.000 0.627 201 G HN 1.501 nan 8.290 nan 0.000 0.522 202 G N -0.621 108.245 108.800 0.111 0.000 2.562 202 G HA2 -0.040 3.921 3.960 0.001 0.000 0.250 202 G HA3 -0.040 3.921 3.960 0.001 0.000 0.250 202 G C 0.100 175.033 174.900 0.054 0.000 1.269 202 G CA 0.127 45.275 45.100 0.080 0.000 0.919 202 G HN 1.310 nan 8.290 nan 0.000 0.574 203 L N 0.166 121.391 121.223 0.003 0.000 2.365 203 L HA 0.886 5.227 4.340 0.001 0.000 0.267 203 L C 0.216 177.060 176.870 -0.043 0.000 1.033 203 L CA -0.857 53.889 54.840 -0.156 0.000 0.802 203 L CB 1.674 43.663 42.059 -0.117 0.000 1.267 203 L HN 1.082 nan 8.230 nan 0.000 0.457 204 Y N -1.402 118.900 120.300 0.004 0.000 2.717 204 Y HA 0.390 4.940 4.550 0.000 0.000 0.345 204 Y C -3.063 172.851 175.900 0.025 0.000 1.187 204 Y CA -2.757 55.347 58.100 0.006 0.000 1.128 204 Y CB -0.156 38.309 38.460 0.008 0.000 1.360 204 Y HN 0.264 nan 8.280 nan 0.000 0.467 205 P HA 0.083 nan 4.420 nan 0.000 0.261 205 P C 0.571 177.990 177.300 0.198 0.000 1.173 205 P CA 2.627 65.827 63.100 0.166 0.000 0.760 205 P CB 0.885 32.678 31.700 0.155 0.000 0.783 206 S N 0.409 116.163 115.700 0.089 0.000 2.488 206 S HA -0.223 4.248 4.470 0.001 0.000 0.258 206 S C 0.347 174.952 174.600 0.008 0.000 1.281 206 S CA 0.836 59.080 58.200 0.073 0.000 1.334 206 S CB -1.978 61.301 63.200 0.132 0.000 1.647 206 S HN 0.594 nan 8.310 nan 0.000 0.635 207 K N 2.538 122.840 120.400 -0.165 0.000 2.368 207 K HA 0.691 5.011 4.320 0.001 0.000 0.282 207 K C -0.508 175.982 176.600 -0.183 0.000 1.035 207 K CA 0.468 56.532 56.287 -0.370 0.000 0.973 207 K CB 1.042 32.965 32.500 -0.962 0.000 0.957 207 K HN 0.377 nan 8.250 nan 0.000 0.474 208 S N 3.794 119.423 115.700 -0.118 0.000 2.526 208 S HA 0.624 5.095 4.470 0.001 0.000 0.293 208 S C -1.041 173.539 174.600 -0.034 0.000 1.092 208 S CA -0.741 57.420 58.200 -0.065 0.000 0.980 208 S CB 0.790 63.949 63.200 -0.070 0.000 1.048 208 S HN 0.476 nan 8.310 nan 0.000 0.483 209 I N 2.935 123.513 120.570 0.014 0.000 2.418 209 I HA 0.465 4.635 4.170 0.001 0.000 0.287 209 I C -0.818 175.364 176.117 0.108 0.000 1.008 209 I CA -0.168 61.164 61.300 0.054 0.000 1.104 209 I CB 1.268 39.317 38.000 0.082 0.000 1.264 209 I HN 0.438 nan 8.210 nan 0.000 0.438 210 L N 6.795 128.076 121.223 0.097 0.000 2.346 210 L HA 0.769 5.109 4.340 0.001 0.000 0.274 210 L C -1.137 175.814 176.870 0.134 0.000 1.007 210 L CA -0.895 54.054 54.840 0.182 0.000 0.818 210 L CB 1.657 43.792 42.059 0.126 0.000 1.284 210 L HN 0.310 nan 8.230 nan 0.000 0.424 211 L N 1.657 122.999 121.223 0.198 0.000 2.434 211 L HA 0.709 5.050 4.340 0.001 0.000 0.260 211 L C -0.354 176.556 176.870 0.067 0.000 0.983 211 L CA -0.144 54.747 54.840 0.084 0.000 0.820 211 L CB 2.336 44.479 42.059 0.140 0.000 1.361 211 L HN 0.725 nan 8.230 nan 0.000 0.410 212 S N -0.330 115.293 115.700 -0.128 0.000 2.618 212 S HA 1.052 5.522 4.470 0.001 0.000 0.277 212 S C -0.444 173.800 174.600 -0.593 0.000 1.138 212 S CA -0.164 57.827 58.200 -0.349 0.000 0.844 212 S CB 2.445 65.554 63.200 -0.152 0.000 1.127 212 S HN 1.311 nan 8.310 nan 0.000 0.474 213 G N -0.058 108.177 108.800 -0.943 0.000 2.323 213 G HA2 0.487 4.447 3.960 0.001 0.000 0.291 213 G HA3 0.487 4.447 3.960 0.001 0.000 0.291 213 G C -1.612 172.877 174.900 -0.686 0.000 1.278 213 G CA -0.417 44.268 45.100 -0.692 0.000 0.860 213 G HN 0.961 nan 8.290 nan 0.000 0.504 214 T N 0.234 114.646 114.554 -0.236 0.000 2.881 214 T HA 0.559 4.909 4.350 0.001 0.000 0.290 214 T C -0.091 174.679 174.700 0.116 0.000 1.000 214 T CA -0.360 61.736 62.100 -0.008 0.000 0.978 214 T CB 1.841 70.689 68.868 -0.033 0.000 0.997 214 T HN 0.682 nan 8.240 nan 0.000 0.443 215 V N 4.726 124.762 119.914 0.204 0.000 2.572 215 V HA 0.186 4.307 4.120 0.001 0.000 0.291 215 V C 0.741 176.792 176.094 -0.072 0.000 1.039 215 V CA -0.493 61.817 62.300 0.017 0.000 1.055 215 V CB 0.157 31.979 31.823 -0.001 0.000 0.969 215 V HN 0.710 nan 8.190 nan 0.000 0.482 216 L N 6.968 128.126 121.223 -0.108 0.000 2.483 216 L HA 0.101 4.441 4.340 0.001 0.000 0.275 216 L C -1.065 175.722 176.870 -0.139 0.000 1.220 216 L CA -1.096 53.686 54.840 -0.096 0.000 0.833 216 L CB 0.071 42.087 42.059 -0.072 0.000 1.102 216 L HN 0.457 nan 8.230 nan 0.000 0.490 217 P HA -0.135 nan 4.420 nan 0.000 0.216 217 P C 0.544 177.775 177.300 -0.115 0.000 1.150 217 P CA 1.254 64.297 63.100 -0.094 0.000 0.843 217 P CB 0.262 31.928 31.700 -0.057 0.000 0.787 218 S N -1.656 113.983 115.700 -0.102 0.000 2.624 218 S HA 0.459 4.929 4.470 0.001 0.000 0.246 218 S C 0.443 174.986 174.600 -0.095 0.000 1.072 218 S CA -0.487 57.661 58.200 -0.086 0.000 1.045 218 S CB -0.224 62.951 63.200 -0.042 0.000 0.851 218 S HN 0.149 nan 8.310 nan 0.000 0.480 219 A N 1.305 124.014 122.820 -0.185 0.000 2.561 219 A HA 0.152 4.472 4.320 0.001 0.000 0.234 219 A C 1.246 178.830 177.584 0.001 0.000 1.055 219 A CA 0.299 52.248 52.037 -0.146 0.000 0.756 219 A CB 0.298 19.087 19.000 -0.351 0.000 0.986 219 A HN 0.322 nan 8.150 nan 0.000 0.505 220 Q N 0.872 120.761 119.800 0.148 0.000 2.388 220 Q HA 0.170 4.510 4.340 0.001 0.000 0.204 220 Q C 0.358 176.550 176.000 0.320 0.000 0.946 220 Q CA 1.154 57.078 55.803 0.203 0.000 0.880 220 Q CB 0.299 29.102 28.738 0.108 0.000 0.997 220 Q HN 0.846 nan 8.270 nan 0.000 0.552 221 R N -1.084 119.579 120.500 0.272 0.000 2.733 221 R HA 0.507 4.847 4.340 0.001 0.000 0.272 221 R C -1.307 175.150 176.300 0.262 0.000 1.029 221 R CA -0.637 55.570 56.100 0.178 0.000 0.888 221 R CB 1.677 31.991 30.300 0.023 0.000 1.251 221 R HN 0.041 nan 8.270 nan 0.000 0.464 222 F N -0.605 119.338 119.950 -0.011 0.000 2.693 222 F HA 0.601 5.129 4.527 0.001 0.000 0.309 222 F C -1.399 174.339 175.800 -0.102 0.000 1.129 222 F CA -0.846 57.121 58.000 -0.054 0.000 0.948 222 F CB 1.660 40.602 39.000 -0.098 0.000 1.315 222 F HN 0.577 nan 8.300 nan 0.000 0.447 223 H N 1.200 120.302 119.070 0.054 0.000 2.985 223 H HA 0.766 5.323 4.556 0.001 0.000 0.360 223 H C -1.902 173.456 175.328 0.050 0.000 1.221 223 H CA -1.338 54.604 56.048 -0.177 0.000 1.121 223 H CB 2.370 32.062 29.762 -0.117 0.000 1.854 223 H HN 0.852 nan 8.280 nan 0.000 0.551 224 I N 2.363 122.954 120.570 0.034 0.000 2.478 224 I HA 0.201 4.371 4.170 0.001 0.000 0.287 224 I C -1.081 175.101 176.117 0.107 0.000 1.042 224 I CA -0.655 60.707 61.300 0.105 0.000 1.067 224 I CB 1.738 39.814 38.000 0.127 0.000 1.233 224 I HN 0.411 nan 8.210 nan 0.000 0.431 225 N N 7.199 126.026 118.700 0.212 0.000 2.314 225 N HA 0.614 5.354 4.740 0.001 0.000 0.304 225 N C -1.082 174.544 175.510 0.193 0.000 1.073 225 N CA -0.504 52.671 53.050 0.207 0.000 0.822 225 N CB 2.750 41.391 38.487 0.258 0.000 1.280 225 N HN 0.439 nan 8.380 nan 0.000 0.489 226 L N 1.706 123.062 121.223 0.222 0.000 2.295 226 L HA 0.500 4.841 4.340 0.001 0.000 0.281 226 L C -0.582 176.391 176.870 0.171 0.000 1.018 226 L CA -0.657 54.309 54.840 0.210 0.000 0.841 226 L CB 0.862 43.093 42.059 0.286 0.000 1.218 226 L HN 0.397 nan 8.230 nan 0.000 0.424 227 C N 1.145 120.514 119.300 0.114 0.000 2.399 227 C HA 0.673 5.134 4.460 0.001 0.000 0.348 227 C C 0.621 175.648 174.990 0.061 0.000 1.183 227 C CA -0.662 58.406 59.018 0.082 0.000 2.023 227 C CB 1.702 29.469 27.740 0.045 0.000 2.361 227 C HN 0.760 nan 8.230 nan 0.000 0.521 228 S N 0.398 116.127 115.700 0.049 0.000 2.789 228 S HA 0.564 5.034 4.470 0.001 0.000 0.286 228 S C 0.421 174.983 174.600 -0.063 0.000 1.153 228 S CA 0.797 59.013 58.200 0.026 0.000 1.084 228 S CB 0.133 63.382 63.200 0.081 0.000 1.036 228 S HN 1.881 nan 8.310 nan 0.000 0.484 229 G N 5.429 114.181 108.800 -0.080 0.000 2.646 229 G HA2 -0.384 3.576 3.960 0.001 0.000 0.324 229 G HA3 -0.384 3.576 3.960 0.001 0.000 0.324 229 G C 0.649 175.435 174.900 -0.189 0.000 1.195 229 G CA 0.961 45.975 45.100 -0.144 0.000 0.976 229 G HN 0.778 nan 8.290 nan 0.000 0.546 230 N N 0.952 119.438 118.700 -0.356 0.000 2.230 230 N HA 0.189 4.929 4.740 0.001 0.000 0.202 230 N C 0.158 175.515 175.510 -0.255 0.000 1.119 230 N CA 0.309 53.182 53.050 -0.294 0.000 0.851 230 N CB 0.123 38.450 38.487 -0.268 0.000 0.990 230 N HN 0.602 nan 8.380 nan 0.000 0.497 231 H N -0.471 118.561 119.070 -0.062 0.000 2.567 231 H HA 0.366 4.922 4.556 0.001 0.000 0.345 231 H C -0.433 174.856 175.328 -0.065 0.000 1.169 231 H CA -0.717 55.280 56.048 -0.085 0.000 1.227 231 H CB 1.267 31.000 29.762 -0.049 0.000 1.607 231 H HN -0.089 nan 8.280 nan 0.000 0.534 232 I N 1.659 122.249 120.570 0.033 0.000 2.347 232 I HA 0.172 4.342 4.170 0.001 0.000 0.283 232 I C 1.389 177.582 176.117 0.128 0.000 1.058 232 I CA -0.091 61.233 61.300 0.040 0.000 1.202 232 I CB 1.099 39.064 38.000 -0.059 0.000 1.386 232 I HN 0.753 nan 8.210 nan 0.000 0.475 233 A N 5.983 128.916 122.820 0.187 0.000 1.902 233 A HA -0.089 4.232 4.320 0.001 0.000 0.217 233 A C 0.710 178.524 177.584 0.383 0.000 1.181 233 A CA 1.536 53.725 52.037 0.254 0.000 0.623 233 A CB -0.083 19.055 19.000 0.229 0.000 0.818 233 A HN 0.496 nan 8.150 nan 0.000 0.443 234 F N -0.946 119.089 119.950 0.141 0.000 2.557 234 F HA 0.578 5.106 4.527 0.001 0.000 0.316 234 F C -1.011 174.856 175.800 0.112 0.000 1.141 234 F CA -1.562 56.463 58.000 0.043 0.000 0.922 234 F CB 1.495 40.495 39.000 0.000 0.000 1.194 234 F HN 0.202 nan 8.300 nan 0.000 0.443 235 H N 6.538 125.217 119.070 -0.652 0.000 2.708 235 H HA 0.558 5.115 4.556 0.001 0.000 0.320 235 H C -1.932 172.856 175.328 -0.899 0.000 0.991 235 H CA -0.745 54.993 56.048 -0.517 0.000 1.243 235 H CB 1.333 31.074 29.762 -0.036 0.000 1.446 235 H HN 0.647 nan 8.280 nan 0.000 0.502 236 L N 5.614 126.186 121.223 -1.086 0.000 2.264 236 L HA 0.390 4.731 4.340 0.001 0.000 0.287 236 L C -0.823 175.546 176.870 -0.836 0.000 1.039 236 L CA 0.027 54.352 54.840 -0.858 0.000 0.829 236 L CB 0.411 42.193 42.059 -0.461 0.000 1.211 236 L HN 0.841 nan 8.230 nan 0.000 0.427 237 N N 6.341 124.518 118.700 -0.871 0.000 2.776 237 N HA 0.410 5.151 4.740 0.001 0.000 0.245 237 N C -2.700 172.374 175.510 -0.726 0.000 1.121 237 N CA -1.558 51.005 53.050 -0.813 0.000 0.852 237 N CB 1.373 39.382 38.487 -0.798 0.000 1.142 237 N HN 0.357 nan 8.380 nan 0.000 0.514 238 P HA 0.137 nan 4.420 nan 0.000 0.271 238 P C -1.054 175.755 177.300 -0.819 0.000 1.220 238 P CA 0.168 62.697 63.100 -0.952 0.000 0.768 238 P CB 0.625 31.416 31.700 -1.514 0.000 0.848 239 R N 3.002 123.104 120.500 -0.664 0.000 2.409 239 R HA 0.357 4.697 4.340 0.001 0.000 0.313 239 R C 0.082 176.090 176.300 -0.486 0.000 0.953 239 R CA -0.420 55.399 56.100 -0.469 0.000 0.849 239 R CB 0.790 30.921 30.300 -0.282 0.000 1.171 239 R HN 0.415 nan 8.270 nan 0.000 0.458 240 F N 1.091 121.008 119.950 -0.056 0.000 2.512 240 F HA -0.092 4.435 4.527 0.000 0.000 0.296 240 F C 2.171 177.959 175.800 -0.020 0.000 1.110 240 F CA 0.596 58.585 58.000 -0.018 0.000 1.446 240 F CB 0.119 39.123 39.000 0.008 0.000 1.092 240 F HN 0.554 nan 8.300 nan 0.000 0.554 241 D N 0.384 120.849 120.400 0.108 0.000 2.224 241 D HA -0.162 4.479 4.640 0.001 0.000 0.205 241 D C 1.235 177.538 176.300 0.005 0.000 0.965 241 D CA 1.213 55.246 54.000 0.055 0.000 0.852 241 D CB -0.421 40.399 40.800 0.035 0.000 0.947 241 D HN 0.388 nan 8.370 nan 0.000 0.494 242 E N -0.624 119.552 120.200 -0.040 0.000 2.526 242 E HA 0.023 4.373 4.350 0.001 0.000 0.208 242 E C -0.191 176.364 176.600 -0.074 0.000 0.997 242 E CA -0.218 56.144 56.400 -0.063 0.000 0.961 242 E CB 0.126 29.769 29.700 -0.096 0.000 1.030 242 E HN 0.055 nan 8.360 nan 0.000 0.483 243 N N 0.539 119.192 118.700 -0.079 0.000 2.735 243 N HA -0.227 4.513 4.740 0.001 0.000 0.248 243 N C -1.323 174.111 175.510 -0.126 0.000 1.083 243 N CA 0.824 53.825 53.050 -0.082 0.000 0.703 243 N CB -0.912 37.560 38.487 -0.024 0.000 1.005 243 N HN 0.258 nan 8.380 nan 0.000 0.550 244 A N -1.210 121.495 122.820 -0.191 0.000 2.485 244 A HA 0.801 5.121 4.320 0.001 0.000 0.292 244 A C -0.646 176.784 177.584 -0.257 0.000 1.147 244 A CA -0.343 51.581 52.037 -0.188 0.000 0.750 244 A CB 1.939 20.841 19.000 -0.163 0.000 1.331 244 A HN 0.375 nan 8.150 nan 0.000 0.419 245 V N 1.560 121.338 119.914 -0.227 0.000 2.304 245 V HA 0.358 4.479 4.120 0.001 0.000 0.278 245 V C -0.442 175.457 176.094 -0.325 0.000 1.018 245 V CA -0.460 61.677 62.300 -0.272 0.000 0.814 245 V CB 0.854 32.588 31.823 -0.149 0.000 1.021 245 V HN 0.603 nan 8.190 nan 0.000 0.440 246 V N 5.900 125.593 119.914 -0.368 0.000 2.465 246 V HA 0.568 4.689 4.120 0.001 0.000 0.279 246 V C 0.121 175.966 176.094 -0.415 0.000 1.045 246 V CA -0.593 61.498 62.300 -0.348 0.000 0.938 246 V CB 1.586 33.214 31.823 -0.326 0.000 0.986 246 V HN 0.835 nan 8.190 nan 0.000 0.467 247 R N 3.494 123.805 120.500 -0.315 0.000 2.621 247 R HA 0.687 5.027 4.340 0.001 0.000 0.292 247 R C -0.484 175.795 176.300 -0.035 0.000 0.969 247 R CA -0.510 55.404 56.100 -0.308 0.000 0.887 247 R CB 1.537 31.680 30.300 -0.261 0.000 1.180 247 R HN 0.757 nan 8.270 nan 0.000 0.450 248 N N -0.534 118.180 118.700 0.023 0.000 3.179 248 N HA 0.473 5.213 4.740 0.001 0.000 0.250 248 N C -1.641 174.138 175.510 0.447 0.000 1.507 248 N CA -0.471 52.760 53.050 0.302 0.000 0.883 248 N CB 2.283 40.890 38.487 0.200 0.000 1.435 248 N HN 0.461 nan 8.380 nan 0.000 0.532 249 T N 0.793 115.652 114.554 0.509 0.000 2.886 249 T HA 0.392 4.742 4.350 0.001 0.000 0.292 249 T C -1.131 173.671 174.700 0.170 0.000 1.012 249 T CA -0.466 61.852 62.100 0.363 0.000 0.982 249 T CB 1.600 70.671 68.868 0.337 0.000 1.018 249 T HN 0.365 nan 8.240 nan 0.000 0.451 250 Q N 3.076 122.773 119.800 -0.173 0.000 2.333 250 Q HA 0.564 4.904 4.340 0.001 0.000 0.268 250 Q C -1.269 174.548 176.000 -0.305 0.000 1.007 250 Q CA -0.641 54.834 55.803 -0.546 0.000 0.810 250 Q CB 0.931 28.819 28.738 -1.418 0.000 1.264 250 Q HN 0.638 nan 8.270 nan 0.000 0.452 251 I N 5.602 126.012 120.570 -0.266 0.000 2.307 251 I HA 0.152 4.322 4.170 0.001 0.000 0.287 251 I C -0.077 175.951 176.117 -0.148 0.000 1.054 251 I CA -0.209 60.911 61.300 -0.300 0.000 1.218 251 I CB 0.588 38.400 38.000 -0.313 0.000 1.398 251 I HN 0.864 nan 8.210 nan 0.000 0.475 252 D N 3.716 124.176 120.400 0.100 0.000 4.089 252 D HA -0.308 4.333 4.640 0.001 0.000 0.141 252 D C 0.718 176.938 176.300 -0.133 0.000 0.858 252 D CA 1.211 55.230 54.000 0.032 0.000 1.094 252 D CB -0.420 40.395 40.800 0.025 0.000 0.550 252 D HN 0.518 nan 8.370 nan 0.000 0.562 253 N N 0.446 119.068 118.700 -0.131 0.000 2.270 253 N HA 0.138 4.878 4.740 0.001 0.000 0.198 253 N C -1.054 174.328 175.510 -0.214 0.000 1.117 253 N CA 0.350 53.294 53.050 -0.176 0.000 0.845 253 N CB 0.326 38.757 38.487 -0.094 0.000 0.980 253 N HN 0.103 nan 8.380 nan 0.000 0.486 254 S N 0.165 115.733 115.700 -0.220 0.000 2.438 254 S HA 0.302 4.772 4.470 0.001 0.000 0.316 254 S C -0.664 173.827 174.600 -0.181 0.000 1.084 254 S CA -0.648 57.461 58.200 -0.152 0.000 1.107 254 S CB 0.591 63.748 63.200 -0.073 0.000 0.981 254 S HN 0.199 nan 8.310 nan 0.000 0.466 255 W N 2.238 123.516 121.300 -0.036 0.000 2.272 255 W HA 0.502 5.163 4.660 0.001 0.000 0.318 255 W C 1.127 177.639 176.519 -0.011 0.000 1.255 255 W CA -0.408 56.916 57.345 -0.034 0.000 1.200 255 W CB 0.610 30.040 29.460 -0.051 0.000 1.170 255 W HN 0.840 nan 8.180 nan 0.000 0.549 256 G N 0.792 109.771 108.800 0.299 0.000 2.546 256 G HA2 0.196 4.156 3.960 0.001 0.000 0.239 256 G HA3 0.196 4.156 3.960 0.001 0.000 0.239 256 G C -0.512 174.483 174.900 0.159 0.000 1.476 256 G CA -0.628 44.581 45.100 0.182 0.000 1.064 256 G HN 0.398 nan 8.290 nan 0.000 0.561 257 S N -0.275 115.492 115.700 0.112 0.000 2.489 257 S HA 0.261 4.731 4.470 0.001 0.000 0.277 257 S C 0.212 174.861 174.600 0.081 0.000 1.230 257 S CA -0.420 57.823 58.200 0.071 0.000 1.053 257 S CB 0.153 63.377 63.200 0.042 0.000 0.955 257 S HN 0.415 nan 8.310 nan 0.000 0.488 258 E N 3.123 123.345 120.200 0.037 0.000 2.398 258 E HA 0.126 4.477 4.350 0.001 0.000 0.263 258 E C -0.326 176.280 176.600 0.011 0.000 1.046 258 E CA 0.178 56.584 56.400 0.010 0.000 0.908 258 E CB 0.553 30.212 29.700 -0.069 0.000 0.963 258 E HN 0.620 nan 8.360 nan 0.000 0.431 259 E N 1.518 121.726 120.200 0.014 0.000 2.191 259 E HA 0.241 4.592 4.350 0.001 0.000 0.263 259 E C -0.098 176.440 176.600 -0.104 0.000 0.881 259 E CA -0.294 56.101 56.400 -0.008 0.000 0.757 259 E CB 1.447 31.194 29.700 0.077 0.000 1.147 259 E HN 0.333 nan 8.360 nan 0.000 0.414 260 R N 0.679 121.115 120.500 -0.106 0.000 2.469 260 R HA 0.091 4.432 4.340 0.001 0.000 0.250 260 R C 0.420 176.647 176.300 -0.121 0.000 0.909 260 R CA -0.061 55.953 56.100 -0.143 0.000 1.050 260 R CB 0.729 30.958 30.300 -0.119 0.000 1.256 260 R HN 0.450 nan 8.270 nan 0.000 0.550 261 S N 1.261 116.913 115.700 -0.080 0.000 2.558 261 S HA 0.131 4.602 4.470 0.001 0.000 0.293 261 S C 0.108 174.687 174.600 -0.035 0.000 1.292 261 S CA 0.025 58.200 58.200 -0.042 0.000 1.063 261 S CB 0.556 63.752 63.200 -0.006 0.000 0.831 261 S HN 0.141 nan 8.310 nan 0.000 0.499 262 L N 3.846 125.062 121.223 -0.012 0.000 2.408 262 L HA 0.426 4.766 4.340 0.001 0.000 0.268 262 L C -1.269 175.615 176.870 0.024 0.000 0.986 262 L CA -1.840 53.008 54.840 0.012 0.000 0.820 262 L CB 2.451 44.504 42.059 -0.011 0.000 1.303 262 L HN 0.571 nan 8.230 nan 0.000 0.411 263 P HA -0.019 nan 4.420 nan 0.000 0.225 263 P C -0.119 177.193 177.300 0.020 0.000 1.156 263 P CA 0.737 63.861 63.100 0.040 0.000 0.787 263 P CB 0.486 32.223 31.700 0.063 0.000 0.802 264 R N -1.569 118.936 120.500 0.007 0.000 2.962 264 R HA 0.497 4.837 4.340 0.001 0.000 0.256 264 R C -0.335 175.956 176.300 -0.016 0.000 1.199 264 R CA -1.127 54.970 56.100 -0.005 0.000 1.012 264 R CB 0.774 31.066 30.300 -0.013 0.000 1.289 264 R HN -0.338 nan 8.270 nan 0.000 0.462 265 K N 0.880 121.268 120.400 -0.019 0.000 2.380 265 K HA 0.030 4.351 4.320 0.001 0.000 0.267 265 K C -0.012 176.567 176.600 -0.035 0.000 0.990 265 K CA -0.360 55.914 56.287 -0.021 0.000 0.946 265 K CB 0.510 33.002 32.500 -0.013 0.000 0.937 265 K HN 0.614 nan 8.250 nan 0.000 0.491 266 M N 6.914 126.498 119.600 -0.027 0.000 2.504 266 M HA -0.002 4.479 4.480 0.001 0.000 0.378 266 M C -1.874 174.396 176.300 -0.050 0.000 1.706 266 M CA -0.574 54.708 55.300 -0.030 0.000 1.036 266 M CB 0.705 33.301 32.600 -0.006 0.000 2.129 266 M HN 0.457 nan 8.290 nan 0.000 0.474 267 P HA -0.059 nan 4.420 nan 0.000 0.222 267 P C -0.291 176.856 177.300 -0.255 0.000 1.153 267 P CA 0.966 63.902 63.100 -0.274 0.000 0.798 267 P CB -0.045 31.380 31.700 -0.457 0.000 0.796 268 F N 0.535 120.515 119.950 0.051 0.000 2.427 268 F HA 0.235 4.762 4.527 0.001 0.000 0.352 268 F C 0.812 176.809 175.800 0.328 0.000 1.100 268 F CA -0.398 57.703 58.000 0.169 0.000 1.191 268 F CB 0.645 39.735 39.000 0.150 0.000 1.128 268 F HN -0.331 nan 8.300 nan 0.000 0.533 269 V N 3.771 123.962 119.914 0.461 0.000 2.709 269 V HA 0.409 4.529 4.120 0.001 0.000 0.308 269 V C -0.032 176.125 176.094 0.105 0.000 1.062 269 V CA -1.440 61.034 62.300 0.289 0.000 0.901 269 V CB 1.970 33.886 31.823 0.156 0.000 1.003 269 V HN 0.595 nan 8.190 nan 0.000 0.425 270 R N 2.404 122.843 120.500 -0.102 0.000 2.537 270 R HA 0.333 4.674 4.340 0.001 0.000 0.281 270 R C 1.383 177.623 176.300 -0.100 0.000 0.988 270 R CA 1.216 57.155 56.100 -0.269 0.000 1.077 270 R CB 0.033 30.163 30.300 -0.283 0.000 0.932 270 R HN 1.257 nan 8.270 nan 0.000 0.409 271 G N 1.668 110.414 108.800 -0.090 0.000 2.184 271 G HA2 -0.351 3.610 3.960 0.001 0.000 0.264 271 G HA3 -0.351 3.610 3.960 0.001 0.000 0.264 271 G C 0.051 174.958 174.900 0.010 0.000 0.975 271 G CA 0.428 45.506 45.100 -0.036 0.000 0.642 271 G HN 0.598 nan 8.290 nan 0.000 0.536 272 Q N 0.615 120.448 119.800 0.055 0.000 2.282 272 Q HA 0.652 4.992 4.340 0.001 0.000 0.260 272 Q C 0.189 176.291 176.000 0.169 0.000 0.964 272 Q CA -0.430 55.431 55.803 0.096 0.000 0.880 272 Q CB 1.107 29.910 28.738 0.109 0.000 1.286 272 Q HN 0.217 nan 8.270 nan 0.000 0.445 273 S N 2.744 118.506 115.700 0.105 0.000 2.584 273 S HA 0.444 4.915 4.470 0.001 0.000 0.270 273 S C -0.618 174.079 174.600 0.162 0.000 1.346 273 S CA -0.183 58.051 58.200 0.057 0.000 1.018 273 S CB 0.157 63.344 63.200 -0.020 0.000 0.899 273 S HN 0.485 nan 8.310 nan 0.000 0.542 274 F N -1.254 118.728 119.950 0.053 0.000 2.745 274 F HA 0.818 5.345 4.527 0.001 0.000 0.316 274 F C -0.775 175.054 175.800 0.049 0.000 1.155 274 F CA -1.165 56.877 58.000 0.069 0.000 0.937 274 F CB 1.064 40.203 39.000 0.231 0.000 1.361 274 F HN 0.492 nan 8.300 nan 0.000 0.472 275 S N 0.535 116.364 115.700 0.216 0.000 2.548 275 S HA 0.834 5.305 4.470 0.001 0.000 0.276 275 S C -1.906 172.792 174.600 0.163 0.000 1.129 275 S CA -0.699 57.560 58.200 0.099 0.000 0.931 275 S CB 1.431 64.619 63.200 -0.020 0.000 1.068 275 S HN 0.893 nan 8.310 nan 0.000 0.480 276 V N 2.781 122.859 119.914 0.273 0.000 2.531 276 V HA 0.580 4.701 4.120 0.001 0.000 0.301 276 V C -1.301 174.997 176.094 0.341 0.000 1.034 276 V CA -0.508 61.938 62.300 0.244 0.000 0.865 276 V CB 1.489 33.558 31.823 0.410 0.000 0.995 276 V HN 0.933 nan 8.190 nan 0.000 0.424 277 W N 5.330 126.683 121.300 0.088 0.000 2.411 277 W HA 0.658 5.318 4.660 -0.000 0.000 0.317 277 W C -0.880 175.642 176.519 0.004 0.000 1.030 277 W CA -1.688 55.682 57.345 0.042 0.000 1.239 277 W CB 1.217 30.691 29.460 0.022 0.000 1.304 277 W HN 0.301 nan 8.180 nan 0.000 0.437 278 I N 4.723 125.423 120.570 0.215 0.000 2.328 278 I HA 0.195 4.365 4.170 0.001 0.000 0.287 278 I C -0.306 175.831 176.117 0.033 0.000 1.012 278 I CA -0.640 60.710 61.300 0.084 0.000 1.195 278 I CB 0.836 38.891 38.000 0.091 0.000 1.350 278 I HN 0.082 nan 8.210 nan 0.000 0.464 279 L N 7.555 128.777 121.223 -0.001 0.000 2.282 279 L HA 0.551 4.891 4.340 0.001 0.000 0.288 279 L C -0.560 176.273 176.870 -0.061 0.000 1.033 279 L CA -0.143 54.684 54.840 -0.023 0.000 0.807 279 L CB 1.229 43.289 42.059 0.002 0.000 1.209 279 L HN 0.755 nan 8.230 nan 0.000 0.423 280 C N 5.556 124.821 119.300 -0.059 0.000 2.330 280 C HA 0.704 5.165 4.460 0.001 0.000 0.344 280 C C 0.072 175.065 174.990 0.005 0.000 1.273 280 C CA -0.345 58.655 59.018 -0.029 0.000 1.879 280 C CB -0.018 27.693 27.740 -0.048 0.000 2.376 280 C HN 0.917 nan 8.230 nan 0.000 0.534 281 E N 2.314 122.531 120.200 0.029 0.000 2.412 281 E HA 0.473 4.823 4.350 0.001 0.000 0.255 281 E C 0.635 177.354 176.600 0.198 0.000 0.933 281 E CA -0.313 56.132 56.400 0.075 0.000 0.823 281 E CB 1.472 31.177 29.700 0.008 0.000 1.352 281 E HN 0.674 nan 8.360 nan 0.000 0.406 282 A N 0.402 123.367 122.820 0.242 0.000 1.929 282 A HA -0.154 4.166 4.320 0.001 0.000 0.216 282 A C 1.540 179.331 177.584 0.346 0.000 1.176 282 A CA 1.684 53.876 52.037 0.259 0.000 0.628 282 A CB -0.658 18.459 19.000 0.194 0.000 0.816 282 A HN 0.607 nan 8.150 nan 0.000 0.444 283 H N -1.796 117.314 119.070 0.067 0.000 2.582 283 H HA 0.219 4.775 4.556 0.000 0.000 0.269 283 H C 0.624 175.715 175.328 -0.396 0.000 0.962 283 H CA 0.643 56.689 56.048 -0.004 0.000 1.230 283 H CB -1.076 28.679 29.762 -0.011 0.000 1.445 283 H HN 0.734 nan 8.280 nan 0.000 0.528 284 C N -0.661 117.975 119.300 -1.105 0.000 3.284 284 C HA 0.672 5.132 4.460 0.001 0.000 0.348 284 C C -1.186 173.276 174.990 -0.879 0.000 1.448 284 C CA -1.374 56.850 59.018 -1.323 0.000 1.223 284 C CB 1.131 28.046 27.740 -1.376 0.000 1.588 284 C HN 0.208 nan 8.230 nan 0.000 0.451 285 L N 1.490 122.338 121.223 -0.624 0.000 2.317 285 L HA 0.588 4.929 4.340 0.001 0.000 0.281 285 L C -0.045 176.647 176.870 -0.296 0.000 1.024 285 L CA -0.297 54.324 54.840 -0.365 0.000 0.810 285 L CB 1.424 43.219 42.059 -0.439 0.000 1.240 285 L HN 0.682 nan 8.230 nan 0.000 0.427 286 K N 2.818 123.095 120.400 -0.205 0.000 2.307 286 K HA 0.580 4.900 4.320 0.001 0.000 0.263 286 K C -1.258 175.232 176.600 -0.183 0.000 0.973 286 K CA -0.630 55.591 56.287 -0.109 0.000 0.846 286 K CB 2.524 35.039 32.500 0.026 0.000 1.100 286 K HN 0.244 nan 8.250 nan 0.000 0.438 287 V N 2.193 121.823 119.914 -0.473 0.000 2.459 287 V HA 0.603 4.723 4.120 0.001 0.000 0.295 287 V C -0.350 175.438 176.094 -0.509 0.000 1.029 287 V CA -0.811 61.166 62.300 -0.539 0.000 0.874 287 V CB 1.474 32.714 31.823 -0.973 0.000 0.985 287 V HN 0.902 nan 8.190 nan 0.000 0.438 288 A N 4.355 127.047 122.820 -0.212 0.000 2.374 288 A HA 0.941 5.262 4.320 0.001 0.000 0.317 288 A C -1.048 176.354 177.584 -0.302 0.000 1.094 288 A CA -0.620 51.282 52.037 -0.225 0.000 0.765 288 A CB 1.956 20.928 19.000 -0.047 0.000 1.268 288 A HN 0.668 nan 8.150 nan 0.000 0.438 289 V N 1.905 121.604 119.914 -0.359 0.000 2.588 289 V HA 0.399 4.519 4.120 0.001 0.000 0.304 289 V C -0.741 175.104 176.094 -0.415 0.000 1.042 289 V CA -0.436 61.646 62.300 -0.364 0.000 0.877 289 V CB 1.513 33.062 31.823 -0.457 0.000 0.996 289 V HN 1.008 nan 8.190 nan 0.000 0.425 290 D N 3.988 124.139 120.400 -0.415 0.000 2.708 290 D HA -0.193 4.447 4.640 0.001 0.000 0.236 290 D C 1.320 177.351 176.300 -0.448 0.000 1.146 290 D CA 1.734 55.525 54.000 -0.350 0.000 0.662 290 D CB -1.066 39.622 40.800 -0.188 0.000 1.059 290 D HN 1.496 nan 8.370 nan 0.000 0.428 291 G N -0.210 108.051 108.800 -0.899 0.000 2.184 291 G HA2 -0.368 3.592 3.960 0.001 0.000 0.264 291 G HA3 -0.368 3.592 3.960 0.001 0.000 0.264 291 G C 0.168 174.881 174.900 -0.311 0.000 0.975 291 G CA 0.736 45.375 45.100 -0.768 0.000 0.642 291 G HN 0.666 nan 8.290 nan 0.000 0.536 292 Q N -0.079 119.554 119.800 -0.279 0.000 2.325 292 Q HA 0.507 4.848 4.340 0.001 0.000 0.270 292 Q C 0.121 176.070 176.000 -0.086 0.000 1.020 292 Q CA -0.955 54.785 55.803 -0.106 0.000 0.785 292 Q CB 0.908 29.594 28.738 -0.087 0.000 1.259 292 Q HN 0.501 nan 8.270 nan 0.000 0.452 293 H N 2.947 121.971 119.070 -0.076 0.000 3.152 293 H HA -0.112 4.445 4.556 0.001 0.000 0.319 293 H C -0.101 175.172 175.328 -0.093 0.000 0.994 293 H CA 0.923 56.922 56.048 -0.080 0.000 1.370 293 H CB 0.734 30.475 29.762 -0.036 0.000 1.322 293 H HN 0.691 nan 8.280 nan 0.000 0.590 294 L N 5.173 125.964 121.223 -0.720 0.000 2.586 294 L HA 0.326 4.666 4.340 0.001 0.000 0.204 294 L C -0.733 175.948 176.870 -0.314 0.000 1.053 294 L CA 0.876 55.481 54.840 -0.393 0.000 0.856 294 L CB 0.226 42.150 42.059 -0.224 0.000 1.192 294 L HN 0.660 nan 8.230 nan 0.000 0.484 295 F N -2.178 117.440 119.950 -0.554 0.000 2.817 295 F HA 0.657 5.185 4.527 0.001 0.000 0.317 295 F C -1.206 174.534 175.800 -0.100 0.000 1.168 295 F CA -1.271 56.603 58.000 -0.210 0.000 0.911 295 F CB 0.543 39.515 39.000 -0.046 0.000 1.337 295 F HN -0.149 nan 8.300 nan 0.000 0.464 296 E N 0.173 120.600 120.200 0.379 0.000 2.244 296 E HA 0.418 4.769 4.350 0.001 0.000 0.266 296 E C -2.248 174.589 176.600 0.395 0.000 0.914 296 E CA -1.033 55.503 56.400 0.227 0.000 0.794 296 E CB 3.102 32.860 29.700 0.097 0.000 1.210 296 E HN 0.668 nan 8.360 nan 0.000 0.414 297 Y N 1.768 122.081 120.300 0.022 0.000 2.349 297 Y HA 0.256 4.806 4.550 0.001 0.000 0.324 297 Y C -1.452 174.345 175.900 -0.172 0.000 1.005 297 Y CA -0.790 57.343 58.100 0.055 0.000 1.240 297 Y CB 0.577 39.100 38.460 0.105 0.000 1.117 297 Y HN 0.509 nan 8.280 nan 0.000 0.463 298 Y N 5.064 125.148 120.300 -0.361 0.000 2.511 298 Y HA 0.060 4.610 4.550 0.001 0.000 0.332 298 Y C 0.898 176.612 175.900 -0.310 0.000 1.177 298 Y CA 0.329 58.228 58.100 -0.335 0.000 1.422 298 Y CB 0.269 38.608 38.460 -0.202 0.000 1.271 298 Y HN 0.503 nan 8.280 nan 0.000 0.550 299 H N 4.348 123.440 119.070 0.037 0.000 3.001 299 H HA 0.061 4.617 4.556 0.001 0.000 0.334 299 H C 0.649 176.031 175.328 0.090 0.000 1.034 299 H CA 0.635 56.735 56.048 0.088 0.000 1.420 299 H CB 0.819 30.626 29.762 0.076 0.000 1.405 299 H HN 0.750 nan 8.280 nan 0.000 0.593 300 R N 1.363 122.019 120.500 0.260 0.000 2.225 300 R HA 0.116 4.457 4.340 0.001 0.000 0.194 300 R C -0.089 176.296 176.300 0.142 0.000 0.949 300 R CA -0.105 56.094 56.100 0.165 0.000 1.088 300 R CB 0.569 30.973 30.300 0.173 0.000 1.106 300 R HN 0.143 nan 8.270 nan 0.000 0.566 301 L N 1.896 123.218 121.223 0.165 0.000 2.264 301 L HA 0.278 4.619 4.340 0.001 0.000 0.287 301 L C 0.803 177.710 176.870 0.062 0.000 1.039 301 L CA 0.204 55.106 54.840 0.103 0.000 0.829 301 L CB 1.281 43.410 42.059 0.116 0.000 1.211 301 L HN -0.044 nan 8.230 nan 0.000 0.427 302 R N 1.105 121.631 120.500 0.044 0.000 2.300 302 R HA 0.117 4.458 4.340 0.001 0.000 0.199 302 R C 0.356 176.632 176.300 -0.040 0.000 0.920 302 R CA -0.067 56.029 56.100 -0.007 0.000 1.046 302 R CB 0.112 30.446 30.300 0.057 0.000 0.984 302 R HN 0.413 nan 8.270 nan 0.000 0.493 303 N N 1.987 120.682 118.700 -0.008 0.000 3.050 303 N HA 0.047 4.788 4.740 0.001 0.000 0.289 303 N C 0.967 176.467 175.510 -0.015 0.000 1.209 303 N CA 0.016 53.066 53.050 0.001 0.000 1.154 303 N CB 0.072 38.573 38.487 0.024 0.000 1.444 303 N HN 0.160 nan 8.380 nan 0.000 0.529 304 L N 1.607 122.796 121.223 -0.057 0.000 2.034 304 L HA -0.210 4.130 4.340 0.001 0.000 0.217 304 L C -0.577 176.298 176.870 0.008 0.000 1.077 304 L CA 1.642 56.443 54.840 -0.066 0.000 0.769 304 L CB -1.704 40.309 42.059 -0.076 0.000 0.890 304 L HN 0.335 nan 8.230 nan 0.000 0.435 305 P HA -0.161 nan 4.420 nan 0.000 0.219 305 P C 1.560 178.890 177.300 0.049 0.000 1.146 305 P CA 1.764 64.906 63.100 0.070 0.000 0.808 305 P CB -0.210 31.528 31.700 0.063 0.000 0.779 306 T N -4.068 110.507 114.554 0.035 0.000 3.118 306 T HA 0.024 4.374 4.350 0.001 0.000 0.260 306 T C 0.925 175.647 174.700 0.036 0.000 1.139 306 T CA 0.285 62.406 62.100 0.033 0.000 1.085 306 T CB -0.657 68.232 68.868 0.036 0.000 0.934 306 T HN -0.112 nan 8.240 nan 0.000 0.518 307 I N 4.598 125.190 120.570 0.037 0.000 2.227 307 I HA 0.248 4.418 4.170 0.001 0.000 0.297 307 I C 0.333 176.475 176.117 0.041 0.000 1.173 307 I CA -0.401 60.926 61.300 0.046 0.000 1.356 307 I CB -0.927 37.100 38.000 0.046 0.000 1.485 307 I HN 0.388 nan 8.210 nan 0.000 0.604 308 N N 4.879 123.600 118.700 0.036 0.000 2.328 308 N HA 0.112 4.853 4.740 0.001 0.000 0.247 308 N C 0.110 175.634 175.510 0.024 0.000 1.165 308 N CA -0.367 52.702 53.050 0.032 0.000 0.873 308 N CB 0.734 39.238 38.487 0.029 0.000 1.125 308 N HN 0.491 nan 8.380 nan 0.000 0.513 309 R N 0.104 120.622 120.500 0.029 0.000 2.564 309 R HA 0.464 4.804 4.340 0.001 0.000 0.284 309 R C -1.993 174.329 176.300 0.036 0.000 1.031 309 R CA -0.816 55.292 56.100 0.015 0.000 0.904 309 R CB 1.271 31.571 30.300 -0.001 0.000 1.199 309 R HN 0.148 nan 8.270 nan 0.000 0.443 310 L N 2.994 124.227 121.223 0.016 0.000 2.313 310 L HA 0.521 4.861 4.340 0.001 0.000 0.283 310 L C -1.216 175.659 176.870 0.009 0.000 1.013 310 L CA 0.073 54.943 54.840 0.050 0.000 0.816 310 L CB 1.783 43.890 42.059 0.080 0.000 1.236 310 L HN 0.664 nan 8.230 nan 0.000 0.419 311 E N 4.521 124.767 120.200 0.077 0.000 2.234 311 E HA 0.631 4.981 4.350 0.001 0.000 0.266 311 E C -1.487 175.192 176.600 0.132 0.000 0.877 311 E CA -0.896 55.553 56.400 0.082 0.000 0.758 311 E CB 2.722 32.497 29.700 0.125 0.000 1.170 311 E HN 0.379 nan 8.360 nan 0.000 0.415 312 V N 1.652 121.634 119.914 0.113 0.000 2.588 312 V HA 0.811 4.931 4.120 0.001 0.000 0.304 312 V C 0.172 176.233 176.094 -0.055 0.000 1.042 312 V CA -0.570 61.763 62.300 0.055 0.000 0.877 312 V CB 1.806 33.727 31.823 0.164 0.000 0.996 312 V HN 0.840 nan 8.190 nan 0.000 0.425 313 G N 1.545 110.121 108.800 -0.372 0.000 2.687 313 G HA2 0.880 4.841 3.960 0.001 0.000 0.291 313 G HA3 0.880 4.841 3.960 0.001 0.000 0.291 313 G C -0.260 174.499 174.900 -0.236 0.000 1.420 313 G CA 0.215 45.144 45.100 -0.285 0.000 0.796 313 G HN 1.610 nan 8.290 nan 0.000 0.485 314 G N -0.544 108.261 108.800 0.008 0.000 2.526 314 G HA2 0.034 3.995 3.960 0.001 0.000 0.250 314 G HA3 0.034 3.995 3.960 0.001 0.000 0.250 314 G C -0.825 174.134 174.900 0.099 0.000 1.289 314 G CA -0.002 45.172 45.100 0.123 0.000 0.947 314 G HN 0.801 nan 8.290 nan 0.000 0.517 315 D N 1.374 121.861 120.400 0.145 0.000 2.801 315 D HA 0.399 5.040 4.640 0.001 0.000 0.232 315 D C 0.927 177.216 176.300 -0.017 0.000 1.128 315 D CA 1.084 55.127 54.000 0.072 0.000 1.003 315 D CB -0.684 40.168 40.800 0.087 0.000 1.110 315 D HN 0.806 nan 8.370 nan 0.000 0.477 316 I N -3.477 117.044 120.570 -0.082 0.000 3.191 316 I HA 0.393 4.563 4.170 0.001 0.000 0.313 316 I C -0.955 175.114 176.117 -0.081 0.000 1.193 316 I CA -1.311 59.900 61.300 -0.147 0.000 0.968 316 I CB 2.496 40.273 38.000 -0.372 0.000 1.262 316 I HN -0.303 nan 8.210 nan 0.000 0.456 317 Q N 2.751 122.511 119.800 -0.067 0.000 2.372 317 Q HA 0.463 4.803 4.340 0.001 0.000 0.259 317 Q C -1.662 174.279 176.000 -0.098 0.000 0.993 317 Q CA -0.879 54.891 55.803 -0.055 0.000 0.854 317 Q CB 1.782 30.494 28.738 -0.043 0.000 1.231 317 Q HN 0.708 nan 8.270 nan 0.000 0.462 318 L N 4.745 125.907 121.223 -0.102 0.000 2.315 318 L HA 0.256 4.596 4.340 0.001 0.000 0.283 318 L C 0.766 177.504 176.870 -0.221 0.000 1.089 318 L CA 0.695 55.406 54.840 -0.215 0.000 0.833 318 L CB 1.048 42.961 42.059 -0.243 0.000 1.170 318 L HN 0.827 nan 8.230 nan 0.000 0.442 319 T N 0.664 115.071 114.554 -0.244 0.000 3.014 319 T HA 0.214 4.565 4.350 0.001 0.000 0.250 319 T C 0.521 175.187 174.700 -0.058 0.000 1.060 319 T CA 0.169 62.228 62.100 -0.069 0.000 1.040 319 T CB -0.272 68.596 68.868 -0.001 0.000 0.971 319 T HN 0.642 nan 8.240 nan 0.000 0.497 320 H N -0.713 118.043 119.070 -0.524 0.000 3.121 320 H HA 0.522 5.079 4.556 0.001 0.000 0.337 320 H C -2.351 172.695 175.328 -0.470 0.000 1.198 320 H CA -0.477 55.314 56.048 -0.428 0.000 1.274 320 H CB 2.288 31.966 29.762 -0.141 0.000 1.954 320 H HN 0.056 nan 8.280 nan 0.000 0.531 321 V N 3.478 122.780 119.914 -1.020 0.000 2.760 321 V HA 0.208 4.328 4.120 0.001 0.000 0.309 321 V C -0.738 175.033 176.094 -0.539 0.000 1.077 321 V CA -0.676 61.281 62.300 -0.571 0.000 0.910 321 V CB 2.002 33.657 31.823 -0.280 0.000 1.008 321 V HN 0.673 nan 8.190 nan 0.000 0.424 322 Q N 3.007 122.672 119.800 -0.225 0.000 2.337 322 Q HA 0.624 4.965 4.340 0.001 0.000 0.264 322 Q C -0.416 175.584 176.000 0.001 0.000 1.007 322 Q CA -0.268 55.489 55.803 -0.077 0.000 0.727 322 Q CB 1.770 30.513 28.738 0.009 0.000 1.256 322 Q HN 1.005 nan 8.270 nan 0.000 0.467 323 T N 0.000 114.573 114.554 0.032 0.000 3.816 323 T HA 0.000 4.350 4.350 0.001 0.000 0.228 323 T CA 0.000 62.128 62.100 0.047 0.000 1.349 323 T CB 0.000 68.915 68.868 0.079 0.000 0.612 323 T HN 0.000 nan 8.240 nan 0.000 0.658