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 3g6h_1_B DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPGTMSPEAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV IEYMSKGSLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE XXXXXXXXXX XXXXXXXPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL 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 258 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.360 176.300 0.100 0.000 2.045 258 D CA 0.000 54.060 54.000 0.099 0.000 0.868 258 D CB 0.000 40.860 40.800 0.099 0.000 0.688 259 A N -0.429 122.406 122.820 0.025 0.000 2.248 259 A HA 0.038 4.357 4.320 -0.002 0.000 0.210 259 A C 1.027 178.578 177.584 -0.056 0.000 1.174 259 A CA 0.185 52.196 52.037 -0.045 0.000 0.750 259 A CB -0.756 18.168 19.000 -0.127 0.000 0.780 259 A HN 0.544 nan 8.150 nan 0.000 0.478 260 W N 0.038 121.356 121.300 0.031 0.000 2.937 260 W HA 0.156 4.815 4.660 -0.002 0.000 0.245 260 W C 0.919 177.454 176.519 0.028 0.000 1.306 260 W CA 0.137 57.501 57.345 0.032 0.000 1.470 260 W CB 0.211 29.679 29.460 0.013 0.000 1.132 260 W HN 0.283 nan 8.180 nan 0.000 0.675 261 E N 0.920 121.252 120.200 0.220 0.000 2.373 261 E HA 0.285 4.634 4.350 -0.002 0.000 0.267 261 E C -0.836 175.844 176.600 0.134 0.000 1.032 261 E CA 0.082 56.572 56.400 0.149 0.000 0.889 261 E CB 0.506 30.271 29.700 0.109 0.000 0.984 261 E HN -0.074 nan 8.360 nan 0.000 0.425 262 I N 4.526 125.159 120.570 0.105 0.000 2.865 262 I HA 0.389 4.558 4.170 -0.002 0.000 0.302 262 I C -2.441 173.724 176.117 0.080 0.000 1.140 262 I CA -2.583 58.793 61.300 0.127 0.000 1.021 262 I CB 1.995 40.084 38.000 0.149 0.000 1.233 262 I HN 0.515 nan 8.210 nan 0.000 0.427 263 P HA 0.260 nan 4.420 nan 0.000 0.266 263 P C 0.092 177.397 177.300 0.008 0.000 1.195 263 P CA -0.037 63.092 63.100 0.049 0.000 0.768 263 P CB 0.558 32.293 31.700 0.058 0.000 0.838 264 R N 2.093 122.573 120.500 -0.032 0.000 2.092 264 R HA -0.122 4.217 4.340 -0.002 0.000 0.231 264 R C 1.888 178.126 176.300 -0.103 0.000 1.119 264 R CA 1.174 57.209 56.100 -0.109 0.000 0.970 264 R CB -0.122 30.120 30.300 -0.096 0.000 0.864 264 R HN 0.633 nan 8.270 nan 0.000 0.440 265 E N 0.821 120.994 120.200 -0.045 0.000 2.358 265 E HA -0.095 4.254 4.350 -0.002 0.000 0.195 265 E C 1.238 177.834 176.600 -0.007 0.000 1.010 265 E CA 1.357 57.736 56.400 -0.035 0.000 0.856 265 E CB 0.034 29.721 29.700 -0.021 0.000 0.795 265 E HN 0.248 nan 8.360 nan 0.000 0.504 266 S N 0.433 116.154 115.700 0.035 0.000 2.561 266 S HA 0.074 4.543 4.470 -0.002 0.000 0.225 266 S C 1.073 175.770 174.600 0.163 0.000 0.977 266 S CA -0.107 58.157 58.200 0.107 0.000 0.926 266 S CB -0.365 62.948 63.200 0.189 0.000 0.769 266 S HN 0.163 nan 8.310 nan 0.000 0.533 267 L N 2.899 124.152 121.223 0.050 0.000 2.272 267 L HA 0.493 4.832 4.340 -0.002 0.000 0.289 267 L C -0.031 176.805 176.870 -0.056 0.000 1.032 267 L CA -0.765 54.074 54.840 -0.001 0.000 0.810 267 L CB 1.226 43.189 42.059 -0.160 0.000 1.205 267 L HN 0.251 nan 8.230 nan 0.000 0.422 268 R N 3.666 124.157 120.500 -0.015 0.000 2.343 268 R HA 0.633 4.972 4.340 -0.002 0.000 0.320 268 R C -1.461 174.820 176.300 -0.032 0.000 0.956 268 R CA -0.893 55.183 56.100 -0.040 0.000 0.836 268 R CB 1.162 31.455 30.300 -0.011 0.000 1.151 268 R HN 0.273 nan 8.270 nan 0.000 0.450 269 L N 3.374 124.537 121.223 -0.101 0.000 2.268 269 L HA 0.245 4.584 4.340 -0.002 0.000 0.289 269 L C 0.835 177.771 176.870 0.110 0.000 1.064 269 L CA 0.370 55.168 54.840 -0.070 0.000 0.824 269 L CB 1.048 42.797 42.059 -0.517 0.000 1.202 269 L HN 0.780 nan 8.230 nan 0.000 0.433 270 E N 1.798 122.154 120.200 0.260 0.000 2.110 270 E HA 0.166 4.515 4.350 -0.002 0.000 0.193 270 E C -0.372 176.428 176.600 0.333 0.000 0.950 270 E CA 0.395 56.940 56.400 0.241 0.000 0.840 270 E CB 0.512 30.277 29.700 0.109 0.000 0.809 270 E HN 0.280 nan 8.360 nan 0.000 0.465 271 V N 2.280 122.354 119.914 0.266 0.000 2.483 271 V HA 0.187 4.306 4.120 -0.002 0.000 0.297 271 V C -0.263 175.706 176.094 -0.207 0.000 1.027 271 V CA -0.952 61.366 62.300 0.030 0.000 0.855 271 V CB 1.680 33.503 31.823 -0.001 0.000 0.995 271 V HN 0.068 nan 8.190 nan 0.000 0.424 272 K N 2.951 122.897 120.400 -0.757 0.000 2.276 272 K HA 0.438 4.757 4.320 -0.002 0.000 0.259 272 K C 0.037 176.328 176.600 -0.515 0.000 1.001 272 K CA -0.091 55.484 56.287 -1.187 0.000 0.927 272 K CB 0.782 32.463 32.500 -1.364 0.000 0.969 272 K HN 0.626 nan 8.250 nan 0.000 0.490 273 L N 0.626 121.597 121.223 -0.419 0.000 2.678 273 L HA 0.330 4.669 4.340 -0.002 0.000 0.211 273 L C 0.857 177.614 176.870 -0.189 0.000 1.043 273 L CA -0.091 54.623 54.840 -0.211 0.000 0.881 273 L CB 0.959 42.951 42.059 -0.113 0.000 1.361 273 L HN 0.768 nan 8.230 nan 0.000 0.484 274 G N -0.691 107.990 108.800 -0.198 0.000 2.690 274 G HA2 0.574 4.533 3.960 -0.002 0.000 0.291 274 G HA3 0.574 4.533 3.960 -0.002 0.000 0.291 274 G C -1.532 173.304 174.900 -0.106 0.000 1.403 274 G CA -0.060 44.955 45.100 -0.142 0.000 0.864 274 G HN -0.150 nan 8.290 nan 0.000 0.480 275 Q N 0.455 120.212 119.800 -0.070 0.000 3.255 275 Q HA 0.343 4.682 4.340 -0.002 0.000 0.231 275 Q C 0.414 176.397 176.000 -0.029 0.000 0.935 275 Q CA -0.428 55.352 55.803 -0.038 0.000 0.714 275 Q CB 1.320 30.032 28.738 -0.045 0.000 1.345 275 Q HN 0.823 nan 8.270 nan 0.000 0.463 276 G N -0.173 108.618 108.800 -0.015 0.000 2.508 276 G HA2 0.191 4.150 3.960 -0.002 0.000 0.278 276 G HA3 0.191 4.150 3.960 -0.002 0.000 0.278 276 G C 1.030 175.894 174.900 -0.061 0.000 1.389 276 G CA -0.021 45.059 45.100 -0.033 0.000 1.050 276 G HN 0.698 nan 8.290 nan 0.000 0.522 277 C N -2.868 116.341 119.300 -0.152 0.000 2.673 277 C HA 0.401 4.860 4.460 -0.002 0.000 0.264 277 C C 1.745 176.635 174.990 -0.166 0.000 1.304 277 C CA -0.277 58.611 59.018 -0.217 0.000 1.727 277 C CB -1.234 26.297 27.740 -0.348 0.000 1.932 277 C HN 0.309 nan 8.230 nan 0.000 0.563 278 F N 2.025 121.958 119.950 -0.029 0.000 2.721 278 F HA 0.515 5.041 4.527 -0.002 0.000 0.301 278 F C 1.494 177.192 175.800 -0.169 0.000 1.096 278 F CA 0.168 58.111 58.000 -0.095 0.000 1.308 278 F CB -0.178 38.794 39.000 -0.048 0.000 1.086 278 F HN 0.551 nan 8.300 nan 0.000 0.587 279 G N -0.444 108.400 108.800 0.073 0.000 2.368 279 G HA2 0.223 4.182 3.960 -0.002 0.000 0.269 279 G HA3 0.223 4.182 3.960 -0.002 0.000 0.269 279 G C -1.355 173.590 174.900 0.075 0.000 1.291 279 G CA -0.898 44.216 45.100 0.023 0.000 0.903 279 G HN -0.022 nan 8.290 nan 0.000 0.483 280 E N -1.499 118.774 120.200 0.121 0.000 2.359 280 E HA 0.667 5.016 4.350 -0.002 0.000 0.266 280 E C -1.204 175.537 176.600 0.235 0.000 0.920 280 E CA -0.942 55.570 56.400 0.186 0.000 0.788 280 E CB 3.002 32.922 29.700 0.365 0.000 1.279 280 E HN 0.397 nan 8.360 nan 0.000 0.438 281 V N 1.167 121.177 119.914 0.161 0.000 2.638 281 V HA 0.436 4.555 4.120 -0.002 0.000 0.306 281 V C -1.362 174.796 176.094 0.107 0.000 1.052 281 V CA -0.914 61.486 62.300 0.166 0.000 0.885 281 V CB 0.954 32.779 31.823 0.003 0.000 0.999 281 V HN 0.613 nan 8.190 nan 0.000 0.424 282 W N 3.251 124.569 121.300 0.030 0.000 2.864 282 W HA 0.712 5.371 4.660 -0.002 0.000 0.343 282 W C 0.043 176.579 176.519 0.028 0.000 1.109 282 W CA -0.760 56.603 57.345 0.031 0.000 1.192 282 W CB 1.925 31.410 29.460 0.042 0.000 1.426 282 W HN 0.402 nan 8.180 nan 0.000 0.529 283 M N 2.277 121.999 119.600 0.202 0.000 2.288 283 M HA 0.692 5.171 4.480 -0.002 0.000 0.334 283 M C 0.154 176.508 176.300 0.089 0.000 1.150 283 M CA 0.516 55.839 55.300 0.039 0.000 1.118 283 M CB 0.825 33.340 32.600 -0.143 0.000 1.501 283 M HN 0.683 nan 8.290 nan 0.000 0.462 284 G N 1.661 110.450 108.800 -0.019 0.000 2.570 284 G HA2 0.569 4.528 3.960 -0.002 0.000 0.310 284 G HA3 0.569 4.528 3.960 -0.002 0.000 0.310 284 G C -1.573 173.330 174.900 0.004 0.000 1.266 284 G CA -0.330 44.785 45.100 0.026 0.000 0.825 284 G HN 0.742 nan 8.290 nan 0.000 0.483 285 T N -2.774 111.814 114.554 0.056 0.000 2.906 285 T HA 0.625 4.974 4.350 -0.002 0.000 0.295 285 T C -1.752 173.068 174.700 0.199 0.000 1.061 285 T CA -0.505 61.656 62.100 0.101 0.000 1.000 285 T CB 2.794 71.694 68.868 0.053 0.000 1.103 285 T HN 1.031 nan 8.240 nan 0.000 0.486 286 W N 2.111 123.416 121.300 0.007 0.000 2.883 286 W HA 0.536 5.195 4.660 -0.002 0.000 0.335 286 W C -0.446 176.071 176.519 -0.003 0.000 1.083 286 W CA -1.184 56.167 57.345 0.009 0.000 1.233 286 W CB 0.552 30.044 29.460 0.052 0.000 1.412 286 W HN 0.819 nan 8.180 nan 0.000 0.490 287 N N 3.366 121.990 118.700 -0.127 0.000 2.696 287 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 287 N C 1.106 176.521 175.510 -0.159 0.000 1.090 287 N CA 2.478 55.364 53.050 -0.274 0.000 0.716 287 N CB -1.332 36.775 38.487 -0.634 0.000 1.020 287 N HN 1.458 nan 8.380 nan 0.000 0.548 288 G N -2.422 106.347 108.800 -0.051 0.000 2.220 288 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.269 288 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.269 288 G C 0.943 175.818 174.900 -0.041 0.000 0.977 288 G CA 2.054 47.133 45.100 -0.034 0.000 0.634 288 G HN 0.911 nan 8.290 nan 0.000 0.539 289 T N -3.731 110.780 114.554 -0.070 0.000 3.028 289 T HA 0.368 4.717 4.350 -0.002 0.000 0.250 289 T C 0.827 175.512 174.700 -0.025 0.000 0.979 289 T CA 1.308 63.370 62.100 -0.063 0.000 1.004 289 T CB 0.489 69.292 68.868 -0.109 0.000 1.120 289 T HN 0.699 nan 8.240 nan 0.000 0.482 290 T N 2.386 116.937 114.554 -0.005 0.000 2.756 290 T HA 0.552 4.901 4.350 -0.002 0.000 0.290 290 T C -0.345 174.464 174.700 0.181 0.000 0.985 290 T CA -0.706 61.443 62.100 0.081 0.000 0.955 290 T CB 2.135 71.046 68.868 0.071 0.000 0.930 290 T HN 0.263 nan 8.240 nan 0.000 0.451 291 R N 2.460 123.046 120.500 0.143 0.000 2.538 291 R HA 0.364 4.704 4.340 -0.002 0.000 0.282 291 R C -0.202 176.220 176.300 0.203 0.000 1.009 291 R CA 0.031 56.184 56.100 0.089 0.000 1.063 291 R CB -0.019 30.291 30.300 0.016 0.000 0.945 291 R HN 0.642 nan 8.270 nan 0.000 0.414 292 V N 0.498 120.485 119.914 0.121 0.000 3.114 292 V HA 0.851 4.970 4.120 -0.002 0.000 0.308 292 V C -0.845 175.329 176.094 0.134 0.000 1.168 292 V CA -1.142 61.282 62.300 0.207 0.000 1.015 292 V CB 1.883 33.850 31.823 0.240 0.000 1.050 292 V HN 0.856 nan 8.190 nan 0.000 0.433 293 A N 2.651 125.575 122.820 0.173 0.000 2.312 293 A HA 0.956 5.275 4.320 -0.002 0.000 0.326 293 A C -0.670 176.974 177.584 0.101 0.000 1.172 293 A CA -0.688 51.454 52.037 0.175 0.000 0.821 293 A CB 0.736 19.846 19.000 0.183 0.000 1.166 293 A HN 0.953 nan 8.150 nan 0.000 0.493 294 I N 1.744 122.403 120.570 0.148 0.000 2.478 294 I HA 0.339 4.508 4.170 -0.002 0.000 0.287 294 I C -0.114 176.126 176.117 0.204 0.000 1.042 294 I CA -0.328 61.066 61.300 0.157 0.000 1.067 294 I CB 2.002 40.105 38.000 0.171 0.000 1.233 294 I HN 0.603 nan 8.210 nan 0.000 0.431 295 K N 4.444 124.941 120.400 0.160 0.000 2.138 295 K HA 0.674 4.993 4.320 -0.002 0.000 0.263 295 K C -0.387 176.326 176.600 0.188 0.000 0.965 295 K CA -0.332 56.064 56.287 0.181 0.000 0.868 295 K CB 1.797 34.383 32.500 0.143 0.000 1.083 295 K HN 0.764 nan 8.250 nan 0.000 0.443 296 T N 0.277 114.919 114.554 0.147 0.000 2.940 296 T HA 0.495 4.844 4.350 -0.002 0.000 0.288 296 T C -0.654 173.972 174.700 -0.123 0.000 1.045 296 T CA -0.999 61.047 62.100 -0.090 0.000 1.018 296 T CB 1.222 69.967 68.868 -0.204 0.000 1.151 296 T HN 0.424 nan 8.240 nan 0.000 0.529 297 L N 0.782 121.781 121.223 -0.373 0.000 2.307 297 L HA 0.577 4.916 4.340 -0.002 0.000 0.284 297 L C 0.105 176.761 176.870 -0.357 0.000 1.023 297 L CA -0.604 53.866 54.840 -0.618 0.000 0.810 297 L CB 1.245 42.917 42.059 -0.645 0.000 1.231 297 L HN 0.824 nan 8.230 nan 0.000 0.423 298 K N 6.661 126.893 120.400 -0.281 0.000 2.183 298 K HA 0.332 4.651 4.320 -0.002 0.000 0.272 298 K C -1.880 174.626 176.600 -0.157 0.000 1.113 298 K CA -1.570 54.630 56.287 -0.146 0.000 0.949 298 K CB 0.870 33.338 32.500 -0.053 0.000 1.365 298 K HN 0.454 nan 8.250 nan 0.000 0.420 299 P HA -0.068 nan 4.420 nan 0.000 0.234 299 P C 0.700 177.938 177.300 -0.104 0.000 1.162 299 P CA 0.654 63.666 63.100 -0.146 0.000 0.759 299 P CB 0.376 32.009 31.700 -0.113 0.000 0.813 300 G N -0.595 108.160 108.800 -0.075 0.000 2.510 300 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.212 300 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.212 300 G C 1.449 176.327 174.900 -0.037 0.000 1.151 300 G CA 0.984 46.057 45.100 -0.045 0.000 0.817 300 G HN 0.325 nan 8.290 nan 0.000 0.534 301 T N -1.388 113.154 114.554 -0.020 0.000 2.643 301 T HA 0.150 4.499 4.350 -0.002 0.000 0.256 301 T C 1.331 175.987 174.700 -0.075 0.000 1.061 301 T CA 0.634 62.768 62.100 0.056 0.000 1.163 301 T CB -0.052 68.994 68.868 0.297 0.000 0.865 301 T HN 0.128 nan 8.240 nan 0.000 0.407 302 M N 2.426 121.846 119.600 -0.300 0.000 2.537 302 M HA 0.468 4.947 4.480 -0.002 0.000 0.324 302 M C -0.532 175.606 176.300 -0.270 0.000 1.187 302 M CA -0.825 54.196 55.300 -0.465 0.000 0.993 302 M CB 1.924 33.938 32.600 -0.976 0.000 1.666 302 M HN 0.493 nan 8.290 nan 0.000 0.461 303 S N 3.116 118.706 115.700 -0.183 0.000 2.565 303 S HA 0.296 4.765 4.470 -0.002 0.000 0.276 303 S C -2.287 172.277 174.600 -0.060 0.000 1.326 303 S CA -1.118 57.021 58.200 -0.102 0.000 1.045 303 S CB 0.460 63.620 63.200 -0.066 0.000 0.918 303 S HN 0.540 nan 8.310 nan 0.000 0.505 304 P HA -0.155 nan 4.420 nan 0.000 0.216 304 P C 1.321 178.641 177.300 0.034 0.000 1.150 304 P CA 1.266 64.381 63.100 0.025 0.000 0.843 304 P CB 0.043 31.746 31.700 0.006 0.000 0.787 305 E N -0.353 119.848 120.200 0.002 0.000 2.051 305 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 305 E C 2.071 178.663 176.600 -0.012 0.000 0.991 305 E CA 1.535 57.931 56.400 -0.006 0.000 0.799 305 E CB -0.720 28.973 29.700 -0.013 0.000 0.748 305 E HN 0.208 nan 8.360 nan 0.000 0.449 306 A N 1.173 123.983 122.820 -0.016 0.000 1.873 306 A HA -0.142 4.178 4.320 -0.002 0.000 0.215 306 A C 1.987 179.570 177.584 -0.002 0.000 1.186 306 A CA 0.938 52.959 52.037 -0.028 0.000 0.616 306 A CB -0.684 18.277 19.000 -0.065 0.000 0.823 306 A HN 0.235 nan 8.150 nan 0.000 0.442 307 F N 0.256 120.111 119.950 -0.158 0.000 2.186 307 F HA 0.017 4.543 4.527 -0.001 0.000 0.299 307 F C 1.628 177.366 175.800 -0.104 0.000 1.090 307 F CA 1.228 59.137 58.000 -0.151 0.000 1.307 307 F CB -0.115 38.783 39.000 -0.171 0.000 1.019 307 F HN 0.093 nan 8.300 nan 0.000 0.489 308 L N -0.267 120.912 121.223 -0.073 0.000 2.591 308 L HA -0.016 4.323 4.340 -0.002 0.000 0.228 308 L C 2.042 178.829 176.870 -0.139 0.000 1.133 308 L CA 0.177 54.929 54.840 -0.147 0.000 0.880 308 L CB -0.474 41.555 42.059 -0.050 0.000 1.033 308 L HN 0.203 nan 8.230 nan 0.000 0.450 309 Q N 0.247 119.976 119.800 -0.118 0.000 2.020 309 Q HA -0.283 4.056 4.340 -0.002 0.000 0.202 309 Q C 2.010 177.926 176.000 -0.140 0.000 0.982 309 Q CA 1.884 57.627 55.803 -0.101 0.000 0.838 309 Q CB -0.040 28.656 28.738 -0.070 0.000 0.899 309 Q HN 0.459 nan 8.270 nan 0.000 0.423 310 E N 0.034 120.121 120.200 -0.189 0.000 2.114 310 E HA -0.279 4.071 4.350 -0.002 0.000 0.199 310 E C 1.759 178.219 176.600 -0.234 0.000 1.008 310 E CA 1.242 57.516 56.400 -0.210 0.000 0.810 310 E CB -0.073 29.463 29.700 -0.275 0.000 0.739 310 E HN 0.376 nan 8.360 nan 0.000 0.456 311 A N 0.423 123.083 122.820 -0.267 0.000 1.929 311 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 311 A C 2.025 179.450 177.584 -0.266 0.000 1.176 311 A CA 1.361 53.221 52.037 -0.294 0.000 0.628 311 A CB -0.428 18.389 19.000 -0.304 0.000 0.816 311 A HN 0.297 nan 8.150 nan 0.000 0.444 312 Q N -0.378 119.311 119.800 -0.185 0.000 2.152 312 Q HA -0.155 4.184 4.340 -0.002 0.000 0.206 312 Q C 2.065 177.985 176.000 -0.132 0.000 0.985 312 Q CA 1.993 57.720 55.803 -0.127 0.000 0.863 312 Q CB -0.375 28.317 28.738 -0.077 0.000 0.904 312 Q HN 0.522 nan 8.270 nan 0.000 0.422 313 V N 0.218 120.036 119.914 -0.159 0.000 2.323 313 V HA -0.234 3.885 4.120 -0.002 0.000 0.244 313 V C 2.039 177.990 176.094 -0.239 0.000 1.041 313 V CA 1.646 63.827 62.300 -0.199 0.000 1.025 313 V CB -0.439 31.263 31.823 -0.200 0.000 0.656 313 V HN 0.441 nan 8.190 nan 0.000 0.451 314 M N -0.606 118.848 119.600 -0.243 0.000 2.460 314 M HA -0.138 4.342 4.480 -0.002 0.000 0.263 314 M C 2.123 178.285 176.300 -0.230 0.000 1.071 314 M CA 1.437 56.594 55.300 -0.239 0.000 1.096 314 M CB -0.427 32.012 32.600 -0.268 0.000 1.408 314 M HN 0.267 nan 8.290 nan 0.000 0.463 315 K N 0.648 120.903 120.400 -0.241 0.000 2.155 315 K HA -0.070 4.249 4.320 -0.002 0.000 0.203 315 K C 1.326 177.971 176.600 0.075 0.000 1.052 315 K CA 0.883 57.091 56.287 -0.132 0.000 0.948 315 K CB 0.127 32.584 32.500 -0.072 0.000 0.728 315 K HN 0.324 nan 8.250 nan 0.000 0.448 316 K N 0.529 120.931 120.400 0.004 0.000 2.387 316 K HA 0.183 4.502 4.320 -0.002 0.000 0.198 316 K C -0.197 176.429 176.600 0.043 0.000 1.022 316 K CA 0.161 56.470 56.287 0.037 0.000 1.128 316 K CB 0.419 32.918 32.500 -0.001 0.000 0.853 316 K HN 0.055 nan 8.250 nan 0.000 0.523 317 L N 1.076 122.325 121.223 0.043 0.000 2.362 317 L HA 0.502 4.841 4.340 -0.002 0.000 0.275 317 L C -0.482 176.483 176.870 0.157 0.000 0.998 317 L CA -0.942 53.996 54.840 0.163 0.000 0.820 317 L CB 1.896 43.996 42.059 0.068 0.000 1.270 317 L HN -0.036 nan 8.230 nan 0.000 0.415 318 R N 2.793 123.399 120.500 0.176 0.000 2.605 318 R HA 0.459 4.799 4.340 -0.002 0.000 0.291 318 R C -1.785 174.354 176.300 -0.268 0.000 1.226 318 R CA -0.464 55.643 56.100 0.010 0.000 0.981 318 R CB 0.975 31.333 30.300 0.096 0.000 1.215 318 R HN 0.773 nan 8.270 nan 0.000 0.428 319 H N 2.589 121.407 119.070 -0.421 0.000 3.038 319 H HA 0.106 4.660 4.556 -0.002 0.000 0.362 319 H C -0.208 174.976 175.328 -0.240 0.000 1.167 319 H CA -0.403 55.323 56.048 -0.536 0.000 1.197 319 H CB 2.030 31.197 29.762 -0.991 0.000 1.840 319 H HN 0.696 nan 8.280 nan 0.000 0.540 320 E N 1.867 121.712 120.200 -0.591 0.000 2.233 320 E HA -0.165 4.184 4.350 -0.002 0.000 0.199 320 E C 0.721 177.249 176.600 -0.121 0.000 1.004 320 E CA 1.250 57.462 56.400 -0.313 0.000 0.819 320 E CB 0.257 29.746 29.700 -0.352 0.000 0.738 320 E HN 0.331 nan 8.360 nan 0.000 0.478 321 K N -0.258 120.166 120.400 0.040 0.000 2.414 321 K HA 0.212 4.531 4.320 -0.002 0.000 0.204 321 K C -0.427 176.244 176.600 0.118 0.000 1.026 321 K CA -0.207 56.163 56.287 0.139 0.000 1.108 321 K CB 0.676 33.303 32.500 0.212 0.000 0.855 321 K HN 0.041 nan 8.250 nan 0.000 0.517 322 L N 0.690 121.965 121.223 0.086 0.000 2.334 322 L HA 0.311 4.650 4.340 -0.002 0.000 0.276 322 L C -0.134 176.740 176.870 0.007 0.000 1.014 322 L CA -0.952 53.913 54.840 0.043 0.000 0.815 322 L CB 1.822 43.906 42.059 0.041 0.000 1.268 322 L HN -0.245 nan 8.230 nan 0.000 0.428 323 V N 2.619 122.533 119.914 0.000 0.000 2.599 323 V HA 0.054 4.173 4.120 -0.002 0.000 0.300 323 V C 0.221 176.276 176.094 -0.065 0.000 1.034 323 V CA -0.162 62.119 62.300 -0.031 0.000 1.115 323 V CB 0.778 32.596 31.823 -0.007 0.000 0.934 323 V HN 0.798 nan 8.190 nan 0.000 0.485 324 Q N 4.285 124.021 119.800 -0.106 0.000 2.278 324 Q HA 0.441 4.780 4.340 -0.002 0.000 0.257 324 Q C -0.824 175.044 176.000 -0.219 0.000 0.928 324 Q CA -0.541 55.203 55.803 -0.097 0.000 0.932 324 Q CB 1.461 30.206 28.738 0.011 0.000 1.221 324 Q HN 0.665 nan 8.270 nan 0.000 0.434 325 L N 5.317 126.444 121.223 -0.160 0.000 2.499 325 L HA 0.059 4.398 4.340 -0.002 0.000 0.273 325 L C -0.530 176.387 176.870 0.078 0.000 1.195 325 L CA 0.858 55.564 54.840 -0.224 0.000 0.882 325 L CB 0.158 41.934 42.059 -0.472 0.000 1.133 325 L HN 0.784 nan 8.230 nan 0.000 0.483 326 Y N 4.202 124.473 120.300 -0.048 0.000 2.422 326 Y HA 0.599 5.147 4.550 -0.002 0.000 0.291 326 Y C 0.949 176.900 175.900 0.086 0.000 1.144 326 Y CA 0.011 58.150 58.100 0.065 0.000 1.208 326 Y CB -0.391 38.005 38.460 -0.107 0.000 1.195 326 Y HN 0.681 nan 8.280 nan 0.000 0.535 327 A N -0.449 122.376 122.820 0.009 0.000 2.610 327 A HA 0.682 5.001 4.320 -0.002 0.000 0.291 327 A C -1.476 176.066 177.584 -0.069 0.000 1.086 327 A CA -0.238 51.795 52.037 -0.006 0.000 0.677 327 A CB 0.995 19.788 19.000 -0.344 0.000 1.278 327 A HN 0.073 nan 8.150 nan 0.000 0.414 328 V N -1.740 118.187 119.914 0.022 0.000 2.914 328 V HA 0.909 5.029 4.120 -0.002 0.000 0.314 328 V C -0.808 175.315 176.094 0.048 0.000 1.084 328 V CA -0.840 61.464 62.300 0.007 0.000 0.963 328 V CB 1.637 33.460 31.823 -0.001 0.000 1.025 328 V HN 0.962 nan 8.190 nan 0.000 0.432 329 V N 3.041 123.006 119.914 0.086 0.000 2.304 329 V HA 0.395 4.514 4.120 -0.002 0.000 0.278 329 V C 0.860 177.026 176.094 0.119 0.000 1.018 329 V CA 0.467 62.837 62.300 0.118 0.000 0.814 329 V CB 0.941 32.876 31.823 0.187 0.000 1.021 329 V HN 1.113 nan 8.190 nan 0.000 0.440 330 S N 1.934 117.685 115.700 0.085 0.000 2.577 330 S HA 0.284 4.753 4.470 -0.002 0.000 0.219 330 S C 0.326 174.960 174.600 0.058 0.000 0.962 330 S CA -0.420 57.820 58.200 0.066 0.000 0.921 330 S CB 0.169 63.401 63.200 0.053 0.000 0.789 330 S HN 0.655 nan 8.310 nan 0.000 0.497 331 E N 2.173 122.411 120.200 0.063 0.000 2.191 331 E HA 0.355 4.704 4.350 -0.002 0.000 0.274 331 E C -0.490 176.139 176.600 0.050 0.000 0.948 331 E CA -0.518 55.911 56.400 0.048 0.000 0.802 331 E CB 0.964 30.689 29.700 0.043 0.000 1.137 331 E HN 0.405 nan 8.360 nan 0.000 0.397 332 E N 3.180 123.393 120.200 0.022 0.000 2.502 332 E HA 0.039 4.388 4.350 -0.002 0.000 0.261 332 E C -1.843 174.771 176.600 0.023 0.000 0.974 332 E CA -0.910 55.490 56.400 0.001 0.000 0.936 332 E CB 0.079 29.766 29.700 -0.021 0.000 0.926 332 E HN 0.160 nan 8.360 nan 0.000 0.459 333 P HA 0.186 nan 4.420 nan 0.000 0.280 333 P C -0.459 176.796 177.300 -0.076 0.000 1.244 333 P CA -0.070 62.996 63.100 -0.057 0.000 0.784 333 P CB 0.731 32.385 31.700 -0.077 0.000 0.913 334 I N 3.076 123.543 120.570 -0.171 0.000 2.519 334 I HA 0.203 4.372 4.170 -0.002 0.000 0.287 334 I C -0.171 175.798 176.117 -0.247 0.000 1.047 334 I CA -0.335 60.927 61.300 -0.065 0.000 1.381 334 I CB 0.328 38.363 38.000 0.057 0.000 1.417 334 I HN 0.321 nan 8.210 nan 0.000 0.540 335 Y N 5.502 125.840 120.300 0.064 0.000 2.457 335 Y HA 0.564 5.113 4.550 -0.002 0.000 0.343 335 Y C -0.383 175.516 175.900 -0.002 0.000 0.994 335 Y CA -0.606 57.517 58.100 0.038 0.000 1.031 335 Y CB 1.771 40.217 38.460 -0.023 0.000 1.246 335 Y HN 0.266 nan 8.280 nan 0.000 0.449 336 I N 3.814 124.458 120.570 0.123 0.000 2.436 336 I HA 0.533 4.702 4.170 -0.002 0.000 0.289 336 I C -1.081 175.017 176.117 -0.031 0.000 1.010 336 I CA -1.001 60.287 61.300 -0.020 0.000 1.098 336 I CB 1.624 39.550 38.000 -0.124 0.000 1.266 336 I HN 0.256 nan 8.210 nan 0.000 0.434 337 V N 6.892 126.740 119.914 -0.109 0.000 2.555 337 V HA 0.574 4.693 4.120 -0.002 0.000 0.302 337 V C -0.070 175.914 176.094 -0.185 0.000 1.038 337 V CA -0.588 61.625 62.300 -0.144 0.000 0.887 337 V CB 1.988 33.636 31.823 -0.291 0.000 0.991 337 V HN 0.552 nan 8.190 nan 0.000 0.434 338 I N 1.296 121.744 120.570 -0.203 0.000 3.279 338 I HA 0.635 4.804 4.170 -0.002 0.000 0.315 338 I C -0.034 175.731 176.117 -0.586 0.000 1.187 338 I CA -0.932 60.121 61.300 -0.413 0.000 0.953 338 I CB 2.201 40.043 38.000 -0.263 0.000 1.279 338 I HN 0.869 nan 8.210 nan 0.000 0.465 339 E N 1.820 121.432 120.200 -0.981 0.000 2.459 339 E HA -0.039 4.310 4.350 -0.002 0.000 0.264 339 E C -1.704 174.863 176.600 -0.054 0.000 1.055 339 E CA -0.012 56.092 56.400 -0.493 0.000 0.957 339 E CB 0.449 29.980 29.700 -0.280 0.000 0.952 339 E HN 0.554 nan 8.360 nan 0.000 0.448 340 Y N 2.734 123.025 120.300 -0.015 0.000 2.342 340 Y HA 0.321 4.870 4.550 -0.001 0.000 0.334 340 Y C -0.765 175.142 175.900 0.011 0.000 1.067 340 Y CA -1.265 56.843 58.100 0.013 0.000 1.128 340 Y CB 1.284 39.783 38.460 0.064 0.000 1.200 340 Y HN 0.459 nan 8.280 nan 0.000 0.464 341 M N 5.435 124.630 119.600 -0.675 0.000 2.181 341 M HA 0.194 4.673 4.480 -0.002 0.000 0.323 341 M C 0.848 176.652 176.300 -0.826 0.000 1.004 341 M CA -0.381 54.592 55.300 -0.545 0.000 0.941 341 M CB 1.478 33.914 32.600 -0.273 0.000 1.579 341 M HN 0.834 nan 8.290 nan 0.000 0.427 342 S N 1.844 117.201 115.700 -0.571 0.000 2.461 342 S HA 0.018 4.487 4.470 -0.002 0.000 0.228 342 S C 0.999 175.473 174.600 -0.210 0.000 1.005 342 S CA 0.623 58.581 58.200 -0.403 0.000 0.942 342 S CB 0.124 63.258 63.200 -0.110 0.000 0.776 342 S HN 0.565 nan 8.310 nan 0.000 0.514 343 K N 1.646 121.910 120.400 -0.226 0.000 2.372 343 K HA 0.398 4.717 4.320 -0.002 0.000 0.200 343 K C 1.334 177.883 176.600 -0.084 0.000 1.022 343 K CA 0.408 56.605 56.287 -0.151 0.000 1.125 343 K CB -0.277 31.980 32.500 -0.406 0.000 0.855 343 K HN 0.487 nan 8.250 nan 0.000 0.524 344 G N 1.719 110.451 108.800 -0.115 0.000 2.601 344 G HA2 -0.322 3.638 3.960 -0.002 0.000 0.252 344 G HA3 -0.322 3.638 3.960 -0.002 0.000 0.252 344 G C -0.073 174.831 174.900 0.006 0.000 1.294 344 G CA 0.049 45.124 45.100 -0.042 0.000 0.912 344 G HN 0.399 nan 8.290 nan 0.000 0.574 345 S N -0.641 115.110 115.700 0.084 0.000 2.585 345 S HA 0.454 4.924 4.470 -0.002 0.000 0.273 345 S C 1.507 176.187 174.600 0.133 0.000 1.339 345 S CA 0.343 58.629 58.200 0.143 0.000 1.028 345 S CB 1.601 64.925 63.200 0.208 0.000 0.906 345 S HN 1.835 nan 8.310 nan 0.000 0.528 346 L N 1.986 123.277 121.223 0.113 0.000 2.046 346 L HA 0.027 4.367 4.340 -0.002 0.000 0.208 346 L C 2.162 179.139 176.870 0.179 0.000 1.077 346 L CA 1.632 56.557 54.840 0.141 0.000 0.747 346 L CB -1.160 40.952 42.059 0.088 0.000 0.896 346 L HN 0.857 nan 8.230 nan 0.000 0.432 347 L N -0.366 120.936 121.223 0.132 0.000 2.012 347 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 347 L C 2.077 179.022 176.870 0.125 0.000 1.073 347 L CA 2.080 56.993 54.840 0.121 0.000 0.748 347 L CB -0.988 41.129 42.059 0.096 0.000 0.891 347 L HN 0.324 nan 8.230 nan 0.000 0.431 348 D N -1.128 119.354 120.400 0.136 0.000 2.097 348 D HA -0.226 4.413 4.640 -0.002 0.000 0.195 348 D C 2.032 178.429 176.300 0.162 0.000 0.989 348 D CA 1.398 55.474 54.000 0.127 0.000 0.827 348 D CB -0.386 40.486 40.800 0.120 0.000 0.966 348 D HN 0.349 nan 8.370 nan 0.000 0.456 349 F N 1.313 121.286 119.950 0.038 0.000 2.069 349 F HA -0.144 4.381 4.527 -0.002 0.000 0.298 349 F C 2.215 178.039 175.800 0.041 0.000 1.113 349 F CA 1.146 59.168 58.000 0.038 0.000 1.214 349 F CB -0.455 38.566 39.000 0.034 0.000 0.978 349 F HN -0.099 nan 8.300 nan 0.000 0.474 350 L N -0.305 120.973 121.223 0.092 0.000 2.079 350 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 350 L C 2.303 179.145 176.870 -0.048 0.000 1.081 350 L CA 1.647 56.483 54.840 -0.006 0.000 0.752 350 L CB -0.573 41.526 42.059 0.066 0.000 0.896 350 L HN 0.107 nan 8.230 nan 0.000 0.433 351 K N -0.393 120.001 120.400 -0.010 0.000 2.186 351 K HA 0.060 4.379 4.320 -0.002 0.000 0.202 351 K C 1.341 177.917 176.600 -0.040 0.000 1.052 351 K CA 0.457 56.737 56.287 -0.011 0.000 0.965 351 K CB -0.140 32.373 32.500 0.022 0.000 0.746 351 K HN 0.302 nan 8.250 nan 0.000 0.457 352 G N 0.768 109.536 108.800 -0.054 0.000 2.525 352 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.276 352 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.276 352 G C 0.523 175.361 174.900 -0.103 0.000 1.388 352 G CA -0.118 44.945 45.100 -0.061 0.000 1.050 352 G HN 0.096 nan 8.290 nan 0.000 0.520 353 E N -1.128 119.034 120.200 -0.064 0.000 2.150 353 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 353 E C 2.518 179.124 176.600 0.011 0.000 0.985 353 E CA 1.099 57.489 56.400 -0.017 0.000 0.814 353 E CB -0.135 29.584 29.700 0.032 0.000 0.752 353 E HN 0.300 nan 8.360 nan 0.000 0.466 354 M N -0.440 119.094 119.600 -0.110 0.000 2.132 354 M HA 0.085 4.564 4.480 -0.002 0.000 0.263 354 M C 2.252 178.447 176.300 -0.176 0.000 1.065 354 M CA 1.655 56.874 55.300 -0.136 0.000 1.122 354 M CB -1.201 31.128 32.600 -0.452 0.000 1.365 354 M HN 0.245 nan 8.290 nan 0.000 0.411 355 G N 0.965 109.537 108.800 -0.380 0.000 2.550 355 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.222 355 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.222 355 G C 1.496 176.304 174.900 -0.152 0.000 1.113 355 G CA 1.658 46.600 45.100 -0.264 0.000 0.748 355 G HN 0.659 nan 8.290 nan 0.000 0.585 356 K N -0.788 119.494 120.400 -0.197 0.000 2.362 356 K HA -0.006 4.313 4.320 -0.002 0.000 0.200 356 K C 1.684 178.069 176.600 -0.357 0.000 1.046 356 K CA 1.098 57.202 56.287 -0.305 0.000 0.952 356 K CB -0.332 31.917 32.500 -0.418 0.000 0.753 356 K HN 0.438 nan 8.250 nan 0.000 0.466 357 Y N 1.362 121.627 120.300 -0.057 0.000 2.478 357 Y HA 0.260 4.809 4.550 -0.002 0.000 0.261 357 Y C 0.453 176.345 175.900 -0.013 0.000 1.127 357 Y CA -0.690 57.392 58.100 -0.029 0.000 1.288 357 Y CB 0.224 38.669 38.460 -0.026 0.000 1.084 357 Y HN -0.136 nan 8.280 nan 0.000 0.530 358 L N 2.330 123.606 121.223 0.088 0.000 2.499 358 L HA 0.065 4.404 4.340 -0.002 0.000 0.273 358 L C 0.308 177.217 176.870 0.065 0.000 1.195 358 L CA 0.237 55.121 54.840 0.073 0.000 0.882 358 L CB 0.175 42.265 42.059 0.051 0.000 1.133 358 L HN 0.086 nan 8.230 nan 0.000 0.483 359 R N 1.925 122.470 120.500 0.075 0.000 2.902 359 R HA 0.269 4.608 4.340 -0.002 0.000 0.258 359 R C 0.730 177.072 176.300 0.071 0.000 1.071 359 R CA -1.045 55.108 56.100 0.087 0.000 1.024 359 R CB 0.981 31.343 30.300 0.102 0.000 1.184 359 R HN 0.415 nan 8.270 nan 0.000 0.492 360 L N 2.499 123.784 121.223 0.103 0.000 2.089 360 L HA -0.144 4.195 4.340 -0.002 0.000 0.213 360 L C -0.963 175.935 176.870 0.047 0.000 1.079 360 L CA 2.247 57.140 54.840 0.090 0.000 0.758 360 L CB -0.903 41.245 42.059 0.149 0.000 0.891 360 L HN 0.518 nan 8.230 nan 0.000 0.433 361 P HA -0.135 nan 4.420 nan 0.000 0.219 361 P C 1.360 178.633 177.300 -0.045 0.000 1.150 361 P CA 1.086 63.994 63.100 -0.321 0.000 0.814 361 P CB 0.066 31.424 31.700 -0.570 0.000 0.787 362 Q N -0.848 118.947 119.800 -0.007 0.000 2.119 362 Q HA -0.041 4.298 4.340 -0.002 0.000 0.201 362 Q C 2.126 178.170 176.000 0.074 0.000 0.972 362 Q CA 1.197 57.028 55.803 0.046 0.000 0.847 362 Q CB -1.052 27.729 28.738 0.072 0.000 0.903 362 Q HN 0.246 nan 8.270 nan 0.000 0.433 363 L N -0.844 120.422 121.223 0.072 0.000 2.072 363 L HA -0.109 4.230 4.340 -0.002 0.000 0.205 363 L C 2.062 178.961 176.870 0.049 0.000 1.079 363 L CA 0.608 55.486 54.840 0.064 0.000 0.752 363 L CB -0.393 41.696 42.059 0.050 0.000 0.906 363 L HN 0.086 nan 8.230 nan 0.000 0.436 364 V N 0.107 120.059 119.914 0.063 0.000 2.427 364 V HA -0.303 3.816 4.120 -0.002 0.000 0.248 364 V C 2.084 178.229 176.094 0.084 0.000 1.051 364 V CA 2.149 64.467 62.300 0.030 0.000 1.048 364 V CB -0.448 31.377 31.823 0.004 0.000 0.666 364 V HN 0.504 nan 8.190 nan 0.000 0.456 365 D N -0.577 119.892 120.400 0.114 0.000 2.183 365 D HA -0.158 4.481 4.640 -0.002 0.000 0.203 365 D C 2.134 178.488 176.300 0.089 0.000 0.969 365 D CA 1.151 55.212 54.000 0.101 0.000 0.842 365 D CB -0.066 40.785 40.800 0.085 0.000 0.957 365 D HN 0.387 nan 8.370 nan 0.000 0.484 366 M N -0.038 119.612 119.600 0.084 0.000 2.175 366 M HA -0.006 4.473 4.480 -0.002 0.000 0.264 366 M C 2.336 178.699 176.300 0.104 0.000 1.063 366 M CA 1.287 56.636 55.300 0.081 0.000 1.119 366 M CB -0.107 32.541 32.600 0.080 0.000 1.377 366 M HN 0.107 nan 8.290 nan 0.000 0.415 367 A N 0.493 123.377 122.820 0.107 0.000 1.930 367 A HA 0.012 4.331 4.320 -0.002 0.000 0.217 367 A C 2.372 180.148 177.584 0.320 0.000 1.175 367 A CA 1.768 53.911 52.037 0.175 0.000 0.627 367 A CB -0.810 18.240 19.000 0.083 0.000 0.815 367 A HN 0.478 nan 8.150 nan 0.000 0.443 368 A N -0.782 122.157 122.820 0.198 0.000 1.969 368 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 368 A C 2.101 179.768 177.584 0.138 0.000 1.169 368 A CA 1.507 53.643 52.037 0.166 0.000 0.635 368 A CB -0.401 18.668 19.000 0.115 0.000 0.810 368 A HN 0.655 nan 8.150 nan 0.000 0.445 369 Q N -0.644 119.232 119.800 0.127 0.000 2.096 369 Q HA 0.025 4.364 4.340 -0.002 0.000 0.197 369 Q C 1.965 178.029 176.000 0.107 0.000 0.964 369 Q CA 1.128 56.992 55.803 0.102 0.000 0.838 369 Q CB -0.225 28.559 28.738 0.076 0.000 0.906 369 Q HN 0.715 nan 8.270 nan 0.000 0.444 370 I N 0.988 121.645 120.570 0.145 0.000 2.127 370 I HA -0.297 3.872 4.170 -0.002 0.000 0.241 370 I C 2.451 178.611 176.117 0.072 0.000 1.075 370 I CA 1.183 62.574 61.300 0.152 0.000 1.334 370 I CB -0.423 37.743 38.000 0.277 0.000 1.040 370 I HN 0.148 nan 8.210 nan 0.000 0.405 371 A N -0.345 122.535 122.820 0.100 0.000 1.978 371 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 371 A C 2.473 180.005 177.584 -0.087 0.000 1.170 371 A CA 2.226 54.170 52.037 -0.155 0.000 0.636 371 A CB -0.806 18.104 19.000 -0.151 0.000 0.810 371 A HN 0.431 nan 8.150 nan 0.000 0.448 372 S N -0.593 115.115 115.700 0.013 0.000 2.348 372 S HA -0.049 4.420 4.470 -0.002 0.000 0.221 372 S C 2.079 176.656 174.600 -0.038 0.000 1.033 372 S CA 1.875 60.105 58.200 0.050 0.000 1.010 372 S CB -0.732 62.550 63.200 0.137 0.000 0.891 372 S HN 0.688 nan 8.310 nan 0.000 0.442 373 G N 1.443 110.219 108.800 -0.039 0.000 2.418 373 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.217 373 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.217 373 G C 1.471 176.249 174.900 -0.203 0.000 1.158 373 G CA 1.014 46.032 45.100 -0.137 0.000 0.771 373 G HN 0.416 nan 8.290 nan 0.000 0.545 374 M N 1.273 120.677 119.600 -0.327 0.000 2.213 374 M HA 0.060 4.539 4.480 -0.002 0.000 0.263 374 M C 2.943 178.942 176.300 -0.501 0.000 1.062 374 M CA 1.029 55.931 55.300 -0.664 0.000 1.105 374 M CB -1.216 30.482 32.600 -1.504 0.000 1.385 374 M HN 0.327 nan 8.290 nan 0.000 0.417 375 A N -1.063 121.609 122.820 -0.247 0.000 1.933 375 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 375 A C 2.146 179.703 177.584 -0.045 0.000 1.175 375 A CA 1.367 53.387 52.037 -0.029 0.000 0.628 375 A CB -1.117 17.910 19.000 0.045 0.000 0.814 375 A HN 0.512 nan 8.150 nan 0.000 0.444 376 Y N 0.661 120.792 120.300 -0.280 0.000 2.165 376 Y HA -0.197 4.352 4.550 -0.002 0.000 0.286 376 Y C 2.295 178.113 175.900 -0.137 0.000 1.155 376 Y CA 1.974 59.900 58.100 -0.290 0.000 1.164 376 Y CB -0.370 37.663 38.460 -0.712 0.000 0.978 376 Y HN 0.062 nan 8.280 nan 0.000 0.513 377 V N 0.829 120.668 119.914 -0.125 0.000 2.332 377 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 377 V C 2.387 178.448 176.094 -0.054 0.000 1.055 377 V CA 2.320 64.581 62.300 -0.065 0.000 1.038 377 V CB -0.718 31.143 31.823 0.064 0.000 0.651 377 V HN 0.534 nan 8.190 nan 0.000 0.450 378 E N 0.872 121.053 120.200 -0.033 0.000 2.077 378 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 378 E C 2.395 178.994 176.600 -0.002 0.000 0.989 378 E CA 1.458 57.890 56.400 0.054 0.000 0.800 378 E CB -0.082 29.716 29.700 0.163 0.000 0.746 378 E HN 0.725 nan 8.360 nan 0.000 0.452 379 R N -0.326 120.136 120.500 -0.064 0.000 2.236 379 R HA 0.026 4.365 4.340 -0.002 0.000 0.208 379 R C 1.640 177.867 176.300 -0.121 0.000 1.036 379 R CA 0.644 56.703 56.100 -0.068 0.000 1.001 379 R CB -0.069 30.207 30.300 -0.040 0.000 0.896 379 R HN 0.209 nan 8.270 nan 0.000 0.464 380 M N 1.173 120.644 119.600 -0.216 0.000 2.561 380 M HA 0.105 4.584 4.480 -0.002 0.000 0.238 380 M C -0.382 175.887 176.300 -0.053 0.000 1.131 380 M CA 0.396 55.578 55.300 -0.196 0.000 1.046 380 M CB -0.903 31.469 32.600 -0.380 0.000 1.532 380 M HN 0.255 nan 8.290 nan 0.000 0.497 381 N N -0.332 118.362 118.700 -0.010 0.000 2.735 381 N HA -0.248 4.491 4.740 -0.002 0.000 0.248 381 N C -0.555 175.013 175.510 0.097 0.000 1.083 381 N CA 0.337 53.409 53.050 0.037 0.000 0.703 381 N CB -1.549 36.954 38.487 0.027 0.000 1.005 381 N HN 0.418 nan 8.380 nan 0.000 0.550 382 Y N 0.217 120.490 120.300 -0.045 0.000 2.432 382 Y HA 0.652 5.201 4.550 -0.002 0.000 0.322 382 Y C -0.022 175.891 175.900 0.022 0.000 1.246 382 Y CA -0.697 57.388 58.100 -0.025 0.000 1.268 382 Y CB 1.161 39.590 38.460 -0.051 0.000 1.276 382 Y HN -0.138 nan 8.280 nan 0.000 0.499 383 V N 4.668 124.138 119.914 -0.740 0.000 2.680 383 V HA 0.165 4.284 4.120 -0.002 0.000 0.309 383 V C 0.425 176.087 176.094 -0.721 0.000 1.052 383 V CA -0.616 61.414 62.300 -0.450 0.000 0.908 383 V CB 1.399 33.087 31.823 -0.225 0.000 1.001 383 V HN 0.963 nan 8.190 nan 0.000 0.431 384 H N 3.743 122.646 119.070 -0.277 0.000 2.320 384 H HA 0.133 4.689 4.556 -0.001 0.000 0.309 384 H C 1.464 176.725 175.328 -0.111 0.000 1.057 384 H CA 1.871 57.835 56.048 -0.140 0.000 1.374 384 H CB 0.506 30.275 29.762 0.012 0.000 1.421 384 H HN 0.742 nan 8.280 nan 0.000 0.532 385 R N -1.111 119.525 120.500 0.228 0.000 3.415 385 R HA -0.151 4.188 4.340 -0.002 0.000 0.433 385 R C -0.383 176.076 176.300 0.265 0.000 0.524 385 R CA 1.328 57.527 56.100 0.165 0.000 1.484 385 R CB -1.404 28.775 30.300 -0.202 0.000 2.053 385 R HN 0.315 nan 8.270 nan 0.000 0.346 386 D N 0.145 120.830 120.400 0.475 0.000 2.940 386 D HA 0.162 4.801 4.640 -0.002 0.000 0.366 386 D C -1.165 175.163 176.300 0.048 0.000 1.446 386 D CA -0.426 53.724 54.000 0.250 0.000 0.780 386 D CB 0.440 41.321 40.800 0.135 0.000 1.206 386 D HN 0.014 nan 8.370 nan 0.000 0.454 387 L N 2.632 123.766 121.223 -0.149 0.000 2.562 387 L HA 0.300 4.639 4.340 -0.002 0.000 0.271 387 L C 0.188 177.020 176.870 -0.064 0.000 1.167 387 L CA 0.935 55.599 54.840 -0.293 0.000 0.917 387 L CB -0.331 41.671 42.059 -0.095 0.000 1.187 387 L HN 0.283 nan 8.230 nan 0.000 0.482 388 R N 3.612 124.015 120.500 -0.162 0.000 2.774 388 R HA 0.533 4.872 4.340 -0.002 0.000 0.279 388 R C 0.035 176.250 176.300 -0.143 0.000 1.022 388 R CA -0.348 55.642 56.100 -0.183 0.000 0.855 388 R CB 0.255 30.056 30.300 -0.832 0.000 1.279 388 R HN 0.328 nan 8.270 nan 0.000 0.485 389 A N 0.754 123.556 122.820 -0.031 0.000 2.024 389 A HA -0.067 4.252 4.320 -0.002 0.000 0.220 389 A C 2.059 179.617 177.584 -0.043 0.000 1.164 389 A CA 2.093 54.132 52.037 0.004 0.000 0.643 389 A CB -0.745 18.308 19.000 0.088 0.000 0.806 389 A HN 0.825 nan 8.150 nan 0.000 0.451 390 A N -0.539 122.208 122.820 -0.122 0.000 2.121 390 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 390 A C 1.573 179.059 177.584 -0.164 0.000 1.154 390 A CA 1.321 53.312 52.037 -0.075 0.000 0.679 390 A CB -0.289 18.639 19.000 -0.119 0.000 0.795 390 A HN 0.501 nan 8.150 nan 0.000 0.458 391 N N -0.190 118.307 118.700 -0.339 0.000 2.203 391 N HA 0.179 4.918 4.740 -0.002 0.000 0.207 391 N C -0.452 174.842 175.510 -0.360 0.000 1.130 391 N CA 0.107 52.770 53.050 -0.645 0.000 0.861 391 N CB 0.599 38.812 38.487 -0.457 0.000 1.005 391 N HN 0.278 nan 8.380 nan 0.000 0.507 392 I N 1.762 122.241 120.570 -0.151 0.000 2.359 392 I HA 0.312 4.481 4.170 -0.002 0.000 0.294 392 I C 0.442 176.576 176.117 0.028 0.000 0.987 392 I CA -0.529 60.741 61.300 -0.050 0.000 1.225 392 I CB 1.168 39.157 38.000 -0.017 0.000 1.366 392 I HN -0.241 nan 8.210 nan 0.000 0.466 393 L N 5.904 127.151 121.223 0.039 0.000 2.343 393 L HA 0.567 4.906 4.340 -0.002 0.000 0.275 393 L C -0.274 176.557 176.870 -0.065 0.000 1.056 393 L CA -0.816 54.041 54.840 0.029 0.000 0.804 393 L CB 1.934 44.022 42.059 0.049 0.000 1.203 393 L HN 0.259 nan 8.230 nan 0.000 0.440 394 V N 1.518 121.344 119.914 -0.146 0.000 2.555 394 V HA 0.701 4.821 4.120 -0.002 0.000 0.302 394 V C 0.478 176.401 176.094 -0.286 0.000 1.038 394 V CA -0.347 61.790 62.300 -0.273 0.000 0.887 394 V CB 1.475 32.979 31.823 -0.532 0.000 0.991 394 V HN 0.939 nan 8.190 nan 0.000 0.434 395 G N 2.522 111.178 108.800 -0.240 0.000 3.135 395 G HA2 0.579 4.538 3.960 -0.002 0.000 0.159 395 G HA3 0.579 4.538 3.960 -0.002 0.000 0.159 395 G C -0.928 173.870 174.900 -0.170 0.000 1.244 395 G CA -0.380 44.604 45.100 -0.193 0.000 0.965 395 G HN 0.575 nan 8.290 nan 0.000 0.599 396 E N -0.168 119.976 120.200 -0.094 0.000 2.249 396 E HA 0.368 4.717 4.350 -0.002 0.000 0.280 396 E C 0.168 176.745 176.600 -0.038 0.000 1.016 396 E CA -0.125 56.243 56.400 -0.053 0.000 0.830 396 E CB 0.750 30.441 29.700 -0.014 0.000 1.081 396 E HN 0.478 nan 8.360 nan 0.000 0.395 397 N N 3.908 122.597 118.700 -0.019 0.000 2.815 397 N HA -0.217 4.523 4.740 -0.002 0.000 0.248 397 N C -0.625 174.880 175.510 -0.007 0.000 1.110 397 N CA 1.019 54.069 53.050 -0.000 0.000 0.699 397 N CB -1.468 37.021 38.487 0.003 0.000 1.040 397 N HN 0.719 nan 8.380 nan 0.000 0.555 398 L N -2.912 118.291 121.223 -0.033 0.000 4.001 398 L HA -0.284 4.055 4.340 -0.002 0.000 0.413 398 L C -0.116 176.723 176.870 -0.051 0.000 1.185 398 L CA 0.622 55.437 54.840 -0.042 0.000 0.963 398 L CB -1.902 40.184 42.059 0.046 0.000 1.976 398 L HN 0.166 nan 8.230 nan 0.000 0.939 399 V N -0.007 119.866 119.914 -0.067 0.000 2.585 399 V HA 0.032 4.151 4.120 -0.002 0.000 0.296 399 V C 0.782 176.834 176.094 -0.070 0.000 1.035 399 V CA 0.255 62.526 62.300 -0.050 0.000 1.084 399 V CB 1.254 33.050 31.823 -0.045 0.000 0.953 399 V HN 0.394 nan 8.190 nan 0.000 0.483 400 C N 6.174 125.456 119.300 -0.031 0.000 2.408 400 C HA 0.642 5.101 4.460 -0.002 0.000 0.321 400 C C 0.003 174.992 174.990 -0.001 0.000 1.245 400 C CA -1.245 57.757 59.018 -0.025 0.000 1.523 400 C CB 0.962 28.705 27.740 0.005 0.000 2.178 400 C HN 0.879 nan 8.230 nan 0.000 0.488 401 K N 1.980 122.376 120.400 -0.007 0.000 2.426 401 K HA 0.626 4.945 4.320 -0.002 0.000 0.251 401 K C -1.217 175.390 176.600 0.011 0.000 0.941 401 K CA -0.658 55.634 56.287 0.010 0.000 0.808 401 K CB 2.222 34.722 32.500 0.001 0.000 1.265 401 K HN 0.372 nan 8.250 nan 0.000 0.432 402 V N 1.984 121.911 119.914 0.021 0.000 2.555 402 V HA 0.421 4.540 4.120 -0.002 0.000 0.286 402 V C 0.110 176.226 176.094 0.037 0.000 1.044 402 V CA 0.005 62.317 62.300 0.019 0.000 1.026 402 V CB 0.907 32.752 31.823 0.037 0.000 0.981 402 V HN 0.957 nan 8.190 nan 0.000 0.480 403 A N 3.746 126.572 122.820 0.011 0.000 2.530 403 A HA 0.821 5.140 4.320 -0.002 0.000 0.288 403 A C -1.233 176.327 177.584 -0.041 0.000 1.172 403 A CA -0.528 51.507 52.037 -0.004 0.000 0.733 403 A CB 1.983 21.005 19.000 0.035 0.000 1.320 403 A HN 0.665 nan 8.150 nan 0.000 0.419 404 D N -0.191 120.161 120.400 -0.081 0.000 2.386 404 D HA 0.439 5.078 4.640 -0.002 0.000 0.247 404 D C -0.913 175.386 176.300 -0.001 0.000 1.336 404 D CA -0.365 53.555 54.000 -0.134 0.000 0.976 404 D CB 0.400 41.080 40.800 -0.200 0.000 1.257 404 D HN 0.159 nan 8.370 nan 0.000 0.570 405 F N 1.810 121.769 119.950 0.015 0.000 2.795 405 F HA 0.283 4.809 4.527 -0.001 0.000 0.303 405 F C 1.998 177.812 175.800 0.024 0.000 1.186 405 F CA -0.150 57.857 58.000 0.012 0.000 1.415 405 F CB -0.744 38.264 39.000 0.013 0.000 1.106 405 F HN 0.617 nan 8.300 nan 0.000 0.558 406 G N 1.822 110.704 108.800 0.135 0.000 2.372 406 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.297 406 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.297 406 G C -0.012 174.959 174.900 0.118 0.000 1.005 406 G CA 0.679 45.841 45.100 0.103 0.000 1.173 406 G HN 0.597 nan 8.290 nan 0.000 0.511 426 I N -1.575 119.121 120.570 0.209 0.000 2.850 426 I HA -0.028 4.141 4.170 -0.002 0.000 0.266 426 I C 1.509 177.706 176.117 0.133 0.000 1.257 426 I CA 1.154 62.530 61.300 0.126 0.000 1.465 426 I CB -0.259 37.747 38.000 0.009 0.000 1.091 426 I HN -0.098 nan 8.210 nan 0.000 0.467 427 K N -0.071 120.457 120.400 0.213 0.000 2.283 427 K HA -0.080 4.239 4.320 -0.002 0.000 0.202 427 K C 1.404 178.061 176.600 0.095 0.000 1.048 427 K CA 1.287 57.627 56.287 0.088 0.000 0.948 427 K CB -0.170 32.299 32.500 -0.052 0.000 0.742 427 K HN 0.551 nan 8.250 nan 0.000 0.458 428 W N 0.836 122.275 121.300 0.231 0.000 3.103 428 W HA 0.131 4.789 4.660 -0.002 0.000 0.325 428 W C -0.078 176.636 176.519 0.324 0.000 1.170 428 W CA -0.012 57.504 57.345 0.284 0.000 1.712 428 W CB 0.617 30.197 29.460 0.200 0.000 1.068 428 W HN -0.200 nan 8.180 nan 0.000 0.592 429 T N 1.388 116.144 114.554 0.337 0.000 2.795 429 T HA 0.508 4.857 4.350 -0.002 0.000 0.282 429 T C 0.284 174.746 174.700 -0.396 0.000 0.980 429 T CA -0.381 61.775 62.100 0.093 0.000 1.012 429 T CB 2.042 70.961 68.868 0.085 0.000 0.936 429 T HN -0.022 nan 8.240 nan 0.000 0.457 430 A N 5.232 127.652 122.820 -0.666 0.000 2.565 430 A HA 0.265 4.584 4.320 -0.002 0.000 0.237 430 A C -1.122 175.920 177.584 -0.903 0.000 1.053 430 A CA -0.887 50.380 52.037 -1.284 0.000 0.755 430 A CB -0.203 18.406 19.000 -0.652 0.000 0.980 430 A HN 0.548 nan 8.150 nan 0.000 0.506 431 P HA -0.241 nan 4.420 nan 0.000 0.215 431 P C 1.395 178.380 177.300 -0.525 0.000 1.157 431 P CA 1.637 64.371 63.100 -0.610 0.000 0.874 431 P CB 0.023 31.420 31.700 -0.505 0.000 0.790 432 E N 0.096 120.038 120.200 -0.430 0.000 2.333 432 E HA -0.155 4.194 4.350 -0.002 0.000 0.198 432 E C 1.516 177.903 176.600 -0.355 0.000 1.007 432 E CA 1.701 57.935 56.400 -0.276 0.000 0.845 432 E CB -0.695 28.944 29.700 -0.102 0.000 0.766 432 E HN 0.228 nan 8.360 nan 0.000 0.507 433 A N 1.078 123.571 122.820 -0.545 0.000 1.993 433 A HA 0.490 4.809 4.320 -0.002 0.000 0.207 433 A C 2.342 179.540 177.584 -0.643 0.000 1.224 433 A CA 0.774 52.298 52.037 -0.855 0.000 0.749 433 A CB -0.167 18.014 19.000 -1.365 0.000 0.884 433 A HN 0.332 nan 8.150 nan 0.000 0.467 434 A N -0.360 122.183 122.820 -0.463 0.000 2.014 434 A HA 0.195 4.515 4.320 -0.002 0.000 0.218 434 A C 2.011 179.429 177.584 -0.276 0.000 1.163 434 A CA 1.150 53.032 52.037 -0.258 0.000 0.652 434 A CB -0.367 18.492 19.000 -0.236 0.000 0.808 434 A HN 0.425 nan 8.150 nan 0.000 0.449 435 L N -2.829 118.109 121.223 -0.475 0.000 2.200 435 L HA 0.050 4.389 4.340 -0.002 0.000 0.200 435 L C 1.428 177.999 176.870 -0.498 0.000 1.072 435 L CA 0.766 55.218 54.840 -0.648 0.000 0.787 435 L CB -0.059 41.283 42.059 -1.196 0.000 0.957 435 L HN 0.465 nan 8.230 nan 0.000 0.459 436 Y N -0.740 119.500 120.300 -0.100 0.000 2.557 436 Y HA 0.423 4.972 4.550 -0.002 0.000 0.247 436 Y C 1.559 177.437 175.900 -0.036 0.000 1.164 436 Y CA -0.488 57.574 58.100 -0.064 0.000 1.218 436 Y CB -0.136 38.280 38.460 -0.073 0.000 1.210 436 Y HN 0.152 nan 8.280 nan 0.000 0.529 437 G N 1.667 110.495 108.800 0.046 0.000 2.203 437 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.263 437 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.263 437 G C 0.561 175.533 174.900 0.120 0.000 1.012 437 G CA 0.368 45.565 45.100 0.161 0.000 0.749 437 G HN 0.438 nan 8.290 nan 0.000 0.512 438 R N -0.023 120.436 120.500 -0.068 0.000 2.893 438 R HA 0.475 4.814 4.340 -0.002 0.000 0.243 438 R C -0.475 175.704 176.300 -0.202 0.000 1.481 438 R CA -0.620 55.447 56.100 -0.054 0.000 1.250 438 R CB -0.554 29.736 30.300 -0.017 0.000 1.213 438 R HN 0.084 nan 8.270 nan 0.000 0.609 439 F N 2.793 122.746 119.950 0.005 0.000 2.421 439 F HA 0.219 4.745 4.527 -0.002 0.000 0.358 439 F C 0.885 176.687 175.800 0.003 0.000 1.115 439 F CA 0.122 58.123 58.000 0.002 0.000 1.160 439 F CB 1.415 40.408 39.000 -0.012 0.000 1.123 439 F HN 0.377 nan 8.300 nan 0.000 0.508 440 T N -0.018 114.620 114.554 0.139 0.000 2.864 440 T HA 0.337 4.686 4.350 -0.002 0.000 0.289 440 T C 0.718 175.499 174.700 0.135 0.000 1.082 440 T CA -0.750 61.413 62.100 0.106 0.000 1.009 440 T CB 1.290 70.196 68.868 0.064 0.000 1.234 440 T HN 0.378 nan 8.240 nan 0.000 0.526 441 I N 0.692 121.336 120.570 0.124 0.000 2.502 441 I HA -0.105 4.064 4.170 -0.002 0.000 0.258 441 I C 1.857 178.087 176.117 0.188 0.000 1.172 441 I CA 1.594 63.011 61.300 0.195 0.000 1.430 441 I CB -0.315 37.797 38.000 0.186 0.000 1.086 441 I HN 0.508 nan 8.210 nan 0.000 0.440 442 K N 0.025 120.487 120.400 0.104 0.000 2.243 442 K HA 0.080 4.400 4.320 -0.002 0.000 0.201 442 K C 2.225 178.904 176.600 0.132 0.000 1.051 442 K CA 1.246 57.572 56.287 0.064 0.000 0.970 442 K CB -0.460 32.059 32.500 0.031 0.000 0.755 442 K HN 0.540 nan 8.250 nan 0.000 0.465 443 S N 1.007 116.789 115.700 0.136 0.000 2.436 443 S HA -0.064 4.405 4.470 -0.002 0.000 0.228 443 S C 1.394 176.179 174.600 0.309 0.000 1.014 443 S CA 0.659 58.957 58.200 0.162 0.000 0.950 443 S CB -0.072 63.112 63.200 -0.027 0.000 0.784 443 S HN 0.086 nan 8.310 nan 0.000 0.504 444 D N 1.912 122.510 120.400 0.329 0.000 2.149 444 D HA -0.044 4.595 4.640 -0.002 0.000 0.198 444 D C 2.009 178.635 176.300 0.543 0.000 0.990 444 D CA 0.828 55.093 54.000 0.443 0.000 0.839 444 D CB -0.441 40.639 40.800 0.466 0.000 0.948 444 D HN 0.314 nan 8.370 nan 0.000 0.460 445 V N 0.831 120.917 119.914 0.286 0.000 2.427 445 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 445 V C 2.158 178.397 176.094 0.241 0.000 1.051 445 V CA 1.159 63.450 62.300 -0.015 0.000 1.048 445 V CB -0.436 31.174 31.823 -0.356 0.000 0.666 445 V HN 0.399 nan 8.190 nan 0.000 0.456 446 W N 0.964 122.368 121.300 0.173 0.000 2.335 446 W HA -0.223 4.437 4.660 -0.000 0.000 0.311 446 W C 2.470 179.231 176.519 0.404 0.000 1.213 446 W CA 2.179 59.704 57.345 0.300 0.000 1.274 446 W CB -0.544 29.052 29.460 0.228 0.000 1.148 446 W HN 0.305 nan 8.180 nan 0.000 0.498 447 S N 0.642 116.757 115.700 0.692 0.000 2.368 447 S HA -0.212 4.257 4.470 -0.002 0.000 0.225 447 S C 1.574 176.462 174.600 0.480 0.000 1.030 447 S CA 1.519 60.087 58.200 0.613 0.000 0.999 447 S CB -1.043 62.478 63.200 0.534 0.000 0.844 447 S HN 0.301 nan 8.310 nan 0.000 0.459 448 F N 2.497 122.639 119.950 0.319 0.000 2.087 448 F HA -0.168 4.357 4.527 -0.003 0.000 0.299 448 F C 2.312 178.186 175.800 0.124 0.000 1.100 448 F CA 1.502 59.647 58.000 0.241 0.000 1.226 448 F CB -1.000 38.201 39.000 0.335 0.000 0.983 448 F HN 0.250 nan 8.300 nan 0.000 0.479 449 G N 0.718 109.587 108.800 0.114 0.000 2.440 449 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 449 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 449 G C 1.626 176.631 174.900 0.174 0.000 1.154 449 G CA 1.151 46.160 45.100 -0.151 0.000 0.767 449 G HN 0.369 nan 8.290 nan 0.000 0.552 450 I N 0.720 121.498 120.570 0.346 0.000 2.252 450 I HA -0.056 4.113 4.170 -0.002 0.000 0.245 450 I C 2.650 178.813 176.117 0.077 0.000 1.102 450 I CA 0.616 61.999 61.300 0.139 0.000 1.385 450 I CB -1.209 36.757 38.000 -0.058 0.000 1.064 450 I HN 0.183 nan 8.210 nan 0.000 0.414 451 L N 0.427 121.717 121.223 0.111 0.000 2.131 451 L HA -0.200 4.140 4.340 -0.002 0.000 0.210 451 L C 2.523 179.310 176.870 -0.138 0.000 1.092 451 L CA 1.214 56.075 54.840 0.034 0.000 0.759 451 L CB -0.063 41.963 42.059 -0.055 0.000 0.903 451 L HN 0.175 nan 8.230 nan 0.000 0.435 452 L N -0.546 120.517 121.223 -0.268 0.000 2.141 452 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 452 L C 2.708 179.512 176.870 -0.109 0.000 1.094 452 L CA 1.727 56.413 54.840 -0.257 0.000 0.763 452 L CB -0.865 41.005 42.059 -0.316 0.000 0.908 452 L HN 0.463 nan 8.230 nan 0.000 0.437 453 T N -3.403 111.124 114.554 -0.045 0.000 2.904 453 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 453 T C 1.583 176.274 174.700 -0.015 0.000 1.059 453 T CA 1.079 63.168 62.100 -0.018 0.000 1.137 453 T CB -0.162 68.695 68.868 -0.017 0.000 0.879 453 T HN 0.369 nan 8.240 nan 0.000 0.467 454 E N 0.714 120.921 120.200 0.012 0.000 2.107 454 E HA 0.079 4.428 4.350 -0.002 0.000 0.191 454 E C 2.189 178.813 176.600 0.042 0.000 0.982 454 E CA 0.780 57.217 56.400 0.061 0.000 0.809 454 E CB -0.238 29.558 29.700 0.160 0.000 0.756 454 E HN 0.446 nan 8.360 nan 0.000 0.459 455 L N 0.712 121.943 121.223 0.013 0.000 2.093 455 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 455 L C 2.676 179.553 176.870 0.011 0.000 1.085 455 L CA 1.580 56.427 54.840 0.012 0.000 0.755 455 L CB -0.325 41.721 42.059 -0.022 0.000 0.904 455 L HN 0.301 nan 8.230 nan 0.000 0.435 456 T N -5.757 108.795 114.554 -0.003 0.000 3.067 456 T HA -0.048 4.301 4.350 -0.002 0.000 0.257 456 T C 1.404 176.109 174.700 0.008 0.000 1.105 456 T CA 0.813 62.916 62.100 0.004 0.000 1.104 456 T CB -0.346 68.520 68.868 -0.003 0.000 0.925 456 T HN 0.354 nan 8.240 nan 0.000 0.498 457 T N -0.401 114.156 114.554 0.005 0.000 3.186 457 T HA 0.285 4.634 4.350 -0.002 0.000 0.257 457 T C 0.231 174.935 174.700 0.006 0.000 1.029 457 T CA -0.695 61.406 62.100 0.002 0.000 0.916 457 T CB -0.354 68.511 68.868 -0.006 0.000 1.041 457 T HN 0.149 nan 8.240 nan 0.000 0.562 458 K N 1.308 121.714 120.400 0.010 0.000 3.278 458 K HA -0.178 4.141 4.320 -0.002 0.000 0.270 458 K C 1.097 177.713 176.600 0.027 0.000 0.955 458 K CA 0.760 57.053 56.287 0.010 0.000 0.723 458 K CB -2.438 30.052 32.500 -0.016 0.000 1.382 458 K HN 1.197 nan 8.250 nan 0.000 0.461 459 G N 0.252 109.083 108.800 0.051 0.000 2.160 459 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.244 459 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.244 459 G C -0.066 174.887 174.900 0.088 0.000 1.022 459 G CA 0.202 45.352 45.100 0.084 0.000 0.741 459 G HN 0.302 nan 8.290 nan 0.000 0.508 460 R N 0.044 120.580 120.500 0.059 0.000 2.389 460 R HA 0.374 4.713 4.340 -0.002 0.000 0.295 460 R C 0.904 177.240 176.300 0.060 0.000 1.075 460 R CA -0.640 55.491 56.100 0.051 0.000 1.005 460 R CB 0.910 31.220 30.300 0.016 0.000 0.987 460 R HN 0.194 nan 8.270 nan 0.000 0.452 461 V N 6.765 126.732 119.914 0.089 0.000 2.583 461 V HA -0.067 4.052 4.120 -0.002 0.000 0.302 461 V C -1.303 174.752 176.094 -0.065 0.000 1.033 461 V CA -0.303 62.044 62.300 0.078 0.000 1.194 461 V CB -0.255 31.638 31.823 0.116 0.000 0.879 461 V HN 0.645 nan 8.190 nan 0.000 0.482 462 P HA 0.065 nan 4.420 nan 0.000 0.271 462 P C -0.534 176.652 177.300 -0.189 0.000 1.233 462 P CA -0.156 62.721 63.100 -0.371 0.000 0.789 462 P CB 0.127 31.414 31.700 -0.688 0.000 0.951 463 Y N -3.185 117.029 120.300 -0.144 0.000 3.027 463 Y HA -0.148 4.401 4.550 -0.001 0.000 0.195 463 Y C -1.762 174.103 175.900 -0.058 0.000 1.381 463 Y CA -0.253 57.801 58.100 -0.077 0.000 1.015 463 Y CB -3.025 35.375 38.460 -0.100 0.000 1.329 463 Y HN 0.377 nan 8.280 nan 0.000 0.462 464 P HA 0.208 nan 4.420 nan 0.000 0.261 464 P C 1.087 178.408 177.300 0.034 0.000 1.183 464 P CA 1.977 65.095 63.100 0.030 0.000 0.761 464 P CB 0.691 32.398 31.700 0.012 0.000 0.785 465 G N 2.265 111.080 108.800 0.026 0.000 2.148 465 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.254 465 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.254 465 G C -0.018 174.882 174.900 -0.001 0.000 0.981 465 G CA -0.182 44.924 45.100 0.011 0.000 0.670 465 G HN 0.473 nan 8.290 nan 0.000 0.528 466 M N 0.346 119.950 119.600 0.007 0.000 2.294 466 M HA 0.572 5.051 4.480 -0.002 0.000 0.335 466 M C 0.503 176.784 176.300 -0.033 0.000 1.079 466 M CA -0.822 54.461 55.300 -0.028 0.000 0.982 466 M CB 2.360 34.933 32.600 -0.044 0.000 1.651 466 M HN 0.096 nan 8.290 nan 0.000 0.437 467 V N 3.634 123.518 119.914 -0.049 0.000 2.953 467 V HA 0.158 4.277 4.120 -0.002 0.000 0.304 467 V C 1.095 177.146 176.094 -0.071 0.000 1.073 467 V CA 0.005 62.279 62.300 -0.042 0.000 1.064 467 V CB 1.060 32.862 31.823 -0.035 0.000 1.047 467 V HN 0.944 nan 8.190 nan 0.000 0.478 468 N N 3.295 121.965 118.700 -0.051 0.000 2.058 468 N HA -0.200 4.539 4.740 -0.002 0.000 0.200 468 N C 1.796 177.242 175.510 -0.107 0.000 1.033 468 N CA 2.355 55.362 53.050 -0.070 0.000 0.880 468 N CB -0.509 37.960 38.487 -0.030 0.000 1.069 468 N HN 0.655 nan 8.380 nan 0.000 0.461 469 R N 0.850 121.300 120.500 -0.085 0.000 2.127 469 R HA -0.086 4.253 4.340 -0.002 0.000 0.238 469 R C 1.965 178.197 176.300 -0.113 0.000 1.134 469 R CA 0.907 56.952 56.100 -0.092 0.000 0.975 469 R CB -0.206 30.054 30.300 -0.066 0.000 0.865 469 R HN 0.488 nan 8.270 nan 0.000 0.447 470 E N 0.038 120.168 120.200 -0.117 0.000 2.150 470 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 470 E C 1.794 178.272 176.600 -0.204 0.000 0.985 470 E CA 0.888 57.203 56.400 -0.140 0.000 0.814 470 E CB 0.273 29.899 29.700 -0.123 0.000 0.752 470 E HN 0.093 nan 8.360 nan 0.000 0.466 471 V N 1.003 120.767 119.914 -0.249 0.000 2.379 471 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 471 V C 2.371 178.267 176.094 -0.331 0.000 1.044 471 V CA 1.166 63.217 62.300 -0.414 0.000 1.036 471 V CB -0.371 31.116 31.823 -0.561 0.000 0.664 471 V HN 0.313 nan 8.190 nan 0.000 0.453 472 L N 0.002 121.082 121.223 -0.238 0.000 2.012 472 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 472 L C 2.448 179.229 176.870 -0.148 0.000 1.073 472 L CA 1.768 56.493 54.840 -0.191 0.000 0.748 472 L CB -0.762 41.200 42.059 -0.163 0.000 0.891 472 L HN 0.358 nan 8.230 nan 0.000 0.431 473 D N -0.650 119.673 120.400 -0.129 0.000 2.097 473 D HA -0.188 4.451 4.640 -0.002 0.000 0.195 473 D C 2.355 178.608 176.300 -0.079 0.000 0.989 473 D CA 1.020 54.964 54.000 -0.094 0.000 0.827 473 D CB -0.240 40.507 40.800 -0.088 0.000 0.966 473 D HN 0.271 nan 8.370 nan 0.000 0.456 474 Q N 0.322 120.056 119.800 -0.109 0.000 2.079 474 Q HA -0.052 4.288 4.340 -0.002 0.000 0.200 474 Q C 2.534 178.569 176.000 0.059 0.000 0.974 474 Q CA 0.508 56.270 55.803 -0.068 0.000 0.840 474 Q CB -0.440 28.163 28.738 -0.225 0.000 0.898 474 Q HN 0.228 nan 8.270 nan 0.000 0.430 475 V N 1.615 121.539 119.914 0.016 0.000 2.427 475 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 475 V C 2.273 178.409 176.094 0.070 0.000 1.051 475 V CA 1.493 63.845 62.300 0.086 0.000 1.048 475 V CB -0.400 31.444 31.823 0.035 0.000 0.666 475 V HN 0.263 nan 8.190 nan 0.000 0.456 476 E N 0.556 120.755 120.200 -0.001 0.000 2.085 476 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 476 E C 2.264 178.884 176.600 0.032 0.000 0.994 476 E CA 1.071 57.471 56.400 0.001 0.000 0.801 476 E CB -0.324 29.357 29.700 -0.032 0.000 0.743 476 E HN 0.552 nan 8.360 nan 0.000 0.453 477 R N -0.353 120.168 120.500 0.035 0.000 2.357 477 R HA -0.006 4.333 4.340 -0.002 0.000 0.202 477 R C 1.218 177.572 176.300 0.090 0.000 1.047 477 R CA 0.572 56.703 56.100 0.051 0.000 1.034 477 R CB -0.101 30.221 30.300 0.036 0.000 0.875 477 R HN 0.286 nan 8.270 nan 0.000 0.473 478 G N 0.443 109.309 108.800 0.111 0.000 2.179 478 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.260 478 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.260 478 G C 0.016 175.007 174.900 0.152 0.000 0.977 478 G CA 0.129 45.303 45.100 0.124 0.000 0.641 478 G HN 0.498 nan 8.290 nan 0.000 0.533 479 Y N 2.376 122.707 120.300 0.052 0.000 2.702 479 Y HA 0.491 5.040 4.550 -0.001 0.000 0.336 479 Y C 0.666 176.615 175.900 0.082 0.000 1.235 479 Y CA 0.123 58.259 58.100 0.060 0.000 1.492 479 Y CB 0.500 38.983 38.460 0.039 0.000 1.308 479 Y HN 0.256 nan 8.280 nan 0.000 0.589 480 R N 6.062 126.170 120.500 -0.654 0.000 2.725 480 R HA 0.310 4.650 4.340 -0.002 0.000 0.277 480 R C -0.939 174.916 176.300 -0.742 0.000 0.987 480 R CA -1.182 54.615 56.100 -0.504 0.000 0.901 480 R CB 1.744 32.005 30.300 -0.063 0.000 1.207 480 R HN 0.862 nan 8.270 nan 0.000 0.463 481 M N 4.280 123.577 119.600 -0.505 0.000 2.261 481 M HA 0.049 4.528 4.480 -0.002 0.000 0.350 481 M C -1.592 174.717 176.300 0.014 0.000 1.343 481 M CA -0.532 54.602 55.300 -0.277 0.000 1.003 481 M CB 0.152 32.555 32.600 -0.329 0.000 1.848 481 M HN 0.187 nan 8.290 nan 0.000 0.456 482 P HA -0.001 nan 4.420 nan 0.000 0.274 482 P C -0.581 176.520 177.300 -0.332 0.000 1.260 482 P CA -0.584 62.432 63.100 -0.139 0.000 0.793 482 P CB 0.444 32.076 31.700 -0.112 0.000 1.048 483 C N 2.010 120.854 119.300 -0.760 0.000 2.648 483 C HA 0.167 4.626 4.460 -0.002 0.000 0.406 483 C C -1.846 173.019 174.990 -0.208 0.000 1.406 483 C CA -0.973 57.679 59.018 -0.610 0.000 1.610 483 C CB -1.819 25.609 27.740 -0.519 0.000 2.451 483 C HN 0.399 nan 8.230 nan 0.000 0.608 484 P HA 0.114 nan 4.420 nan 0.000 0.265 484 P C -2.308 174.973 177.300 -0.032 0.000 1.187 484 P CA -0.386 62.688 63.100 -0.043 0.000 0.766 484 P CB -0.018 31.675 31.700 -0.012 0.000 0.820 485 P HA -0.094 nan 4.420 nan 0.000 0.262 485 P C 0.146 177.452 177.300 0.011 0.000 1.182 485 P CA 0.667 63.760 63.100 -0.010 0.000 0.761 485 P CB 0.258 31.952 31.700 -0.009 0.000 0.795 486 E N -1.872 118.340 120.200 0.020 0.000 3.799 486 E HA -0.245 4.104 4.350 -0.002 0.000 0.320 486 E C 0.173 176.824 176.600 0.085 0.000 0.760 486 E CA 0.630 57.060 56.400 0.050 0.000 1.153 486 E CB -1.805 27.927 29.700 0.054 0.000 1.589 486 E HN 0.556 nan 8.360 nan 0.000 0.448 487 C N 2.082 121.419 119.300 0.062 0.000 2.576 487 C HA 0.322 4.781 4.460 -0.002 0.000 0.401 487 C C -2.042 173.007 174.990 0.099 0.000 1.314 487 C CA -1.709 57.358 59.018 0.082 0.000 1.855 487 C CB -0.241 27.526 27.740 0.046 0.000 2.537 487 C HN 0.046 nan 8.230 nan 0.000 0.578 488 P HA 0.123 nan 4.420 nan 0.000 0.268 488 P C 0.670 178.061 177.300 0.151 0.000 1.205 488 P CA 0.258 63.460 63.100 0.170 0.000 0.771 488 P CB 0.494 32.349 31.700 0.259 0.000 0.858 489 E N 1.537 121.809 120.200 0.119 0.000 2.097 489 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 489 E C 1.875 178.565 176.600 0.151 0.000 1.000 489 E CA 2.093 58.567 56.400 0.124 0.000 0.804 489 E CB -0.756 28.996 29.700 0.087 0.000 0.740 489 E HN 0.607 nan 8.360 nan 0.000 0.454 490 S N 0.904 116.702 115.700 0.163 0.000 2.402 490 S HA -0.184 4.285 4.470 -0.002 0.000 0.233 490 S C 2.044 176.808 174.600 0.273 0.000 1.030 490 S CA 1.234 59.562 58.200 0.214 0.000 1.003 490 S CB -0.384 62.950 63.200 0.225 0.000 0.813 490 S HN 0.171 nan 8.310 nan 0.000 0.477 491 L N 1.602 122.982 121.223 0.261 0.000 2.131 491 L HA 0.066 4.405 4.340 -0.002 0.000 0.206 491 L C 2.522 179.386 176.870 -0.010 0.000 1.087 491 L CA 1.867 56.775 54.840 0.114 0.000 0.767 491 L CB -0.989 41.063 42.059 -0.011 0.000 0.917 491 L HN 0.521 nan 8.230 nan 0.000 0.441 492 H N -0.935 118.096 119.070 -0.064 0.000 2.421 492 H HA -0.156 4.399 4.556 -0.002 0.000 0.298 492 H C 1.283 176.493 175.328 -0.197 0.000 1.087 492 H CA 1.714 57.683 56.048 -0.131 0.000 1.330 492 H CB 0.299 30.021 29.762 -0.067 0.000 1.388 492 H HN 0.376 nan 8.280 nan 0.000 0.526 493 D N 0.692 120.987 120.400 -0.174 0.000 2.117 493 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 493 D C 2.369 178.458 176.300 -0.352 0.000 0.982 493 D CA 0.449 54.307 54.000 -0.236 0.000 0.828 493 D CB -0.324 40.435 40.800 -0.068 0.000 0.967 493 D HN 0.304 nan 8.370 nan 0.000 0.464 494 L N 0.224 121.248 121.223 -0.333 0.000 2.083 494 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 494 L C 2.222 178.762 176.870 -0.552 0.000 1.083 494 L CA 1.272 55.852 54.840 -0.433 0.000 0.752 494 L CB -0.269 41.526 42.059 -0.440 0.000 0.899 494 L HN -0.008 nan 8.230 nan 0.000 0.433 495 M N -2.051 117.144 119.600 -0.675 0.000 2.065 495 M HA -0.312 4.167 4.480 -0.002 0.000 0.259 495 M C 2.426 177.812 176.300 -1.523 0.000 1.069 495 M CA 2.083 56.675 55.300 -1.179 0.000 1.110 495 M CB -0.910 30.973 32.600 -1.195 0.000 1.328 495 M HN 0.350 nan 8.290 nan 0.000 0.405 496 C N 0.404 119.062 119.300 -1.070 0.000 2.413 496 C HA -0.172 4.287 4.460 -0.002 0.000 0.277 496 C C 2.711 177.421 174.990 -0.466 0.000 1.265 496 C CA 0.999 59.619 59.018 -0.665 0.000 1.752 496 C CB -1.212 26.247 27.740 -0.468 0.000 1.998 496 C HN 0.572 nan 8.230 nan 0.000 0.489 497 Q N -0.994 118.532 119.800 -0.456 0.000 2.124 497 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 497 Q C 2.291 178.081 176.000 -0.350 0.000 0.977 497 Q CA 1.744 57.340 55.803 -0.345 0.000 0.850 497 Q CB -0.334 28.200 28.738 -0.340 0.000 0.901 497 Q HN 0.706 nan 8.270 nan 0.000 0.429 498 C N -0.465 118.521 119.300 -0.523 0.000 2.432 498 C HA -0.085 4.374 4.460 -0.002 0.000 0.280 498 C C 1.053 175.828 174.990 -0.358 0.000 1.353 498 C CA 0.031 58.773 59.018 -0.460 0.000 1.766 498 C CB -0.649 26.748 27.740 -0.572 0.000 1.924 498 C HN 0.613 nan 8.230 nan 0.000 0.509 499 W N 1.279 122.313 121.300 -0.443 0.000 2.937 499 W HA 0.387 5.048 4.660 0.001 0.000 0.435 499 W C 0.561 177.009 176.519 -0.117 0.000 0.912 499 W CA -1.105 55.841 57.345 -0.665 0.000 2.209 499 W CB -1.227 27.583 29.460 -1.084 0.000 1.144 499 W HN 0.260 nan 8.180 nan 0.000 0.762 500 R N 1.356 121.933 120.500 0.130 0.000 2.522 500 R HA -0.016 4.323 4.340 -0.002 0.000 0.284 500 R C 1.812 178.266 176.300 0.257 0.000 1.032 500 R CA 0.129 56.313 56.100 0.139 0.000 1.049 500 R CB 0.859 31.181 30.300 0.037 0.000 0.956 500 R HN -0.187 nan 8.270 nan 0.000 0.422 501 K N 2.039 122.564 120.400 0.207 0.000 2.097 501 K HA -0.221 4.098 4.320 -0.002 0.000 0.214 501 K C -0.263 176.408 176.600 0.118 0.000 1.052 501 K CA 1.880 58.267 56.287 0.166 0.000 0.932 501 K CB 0.028 32.590 32.500 0.103 0.000 0.716 501 K HN 0.534 nan 8.250 nan 0.000 0.455 502 D N 0.314 120.764 120.400 0.084 0.000 2.274 502 D HA 0.094 4.733 4.640 -0.002 0.000 0.239 502 D C -1.885 174.446 176.300 0.051 0.000 1.104 502 D CA -1.742 52.288 54.000 0.051 0.000 0.840 502 D CB 1.472 42.286 40.800 0.024 0.000 1.100 502 D HN 0.001 nan 8.370 nan 0.000 0.477 503 P HA -0.227 nan 4.420 nan 0.000 0.217 503 P C 1.306 178.614 177.300 0.013 0.000 1.158 503 P CA 1.357 64.482 63.100 0.041 0.000 0.887 503 P CB 0.246 31.958 31.700 0.020 0.000 0.792 504 E N -0.325 119.874 120.200 -0.002 0.000 2.478 504 E HA -0.163 4.186 4.350 -0.002 0.000 0.198 504 E C 1.175 177.750 176.600 -0.043 0.000 1.046 504 E CA 1.063 57.451 56.400 -0.021 0.000 0.870 504 E CB -0.653 29.036 29.700 -0.017 0.000 0.818 504 E HN 0.297 nan 8.360 nan 0.000 0.527 505 E N 0.774 120.950 120.200 -0.040 0.000 2.452 505 E HA 0.105 4.454 4.350 -0.002 0.000 0.197 505 E C 0.148 176.686 176.600 -0.103 0.000 1.022 505 E CA -0.085 56.275 56.400 -0.066 0.000 0.890 505 E CB 0.245 29.919 29.700 -0.044 0.000 0.918 505 E HN 0.153 nan 8.360 nan 0.000 0.496 506 R N 2.056 122.504 120.500 -0.087 0.000 2.543 506 R HA 0.107 4.446 4.340 -0.002 0.000 0.277 506 R C -2.129 174.048 176.300 -0.205 0.000 1.074 506 R CA -1.188 54.831 56.100 -0.134 0.000 1.076 506 R CB 0.119 30.377 30.300 -0.070 0.000 0.993 506 R HN -0.029 nan 8.270 nan 0.000 0.459 507 P HA -0.007 nan 4.420 nan 0.000 0.272 507 P C -0.429 176.701 177.300 -0.283 0.000 1.240 507 P CA -0.309 62.585 63.100 -0.344 0.000 0.791 507 P CB 0.476 31.928 31.700 -0.414 0.000 0.978 508 T N -2.194 112.250 114.554 -0.183 0.000 2.788 508 T HA 0.229 4.578 4.350 -0.002 0.000 0.280 508 T C 1.056 175.647 174.700 -0.182 0.000 0.984 508 T CA -0.137 61.875 62.100 -0.147 0.000 0.972 508 T CB -0.038 68.824 68.868 -0.010 0.000 1.039 508 T HN 0.085 nan 8.240 nan 0.000 0.530 509 F N 0.155 120.074 119.950 -0.051 0.000 2.128 509 F HA 0.089 4.615 4.527 -0.002 0.000 0.295 509 F C 2.753 178.514 175.800 -0.066 0.000 1.100 509 F CA 1.424 59.350 58.000 -0.124 0.000 1.260 509 F CB -0.663 38.248 39.000 -0.148 0.000 1.009 509 F HN 0.830 nan 8.300 nan 0.000 0.476 510 E N -0.337 119.960 120.200 0.161 0.000 2.113 510 E HA -0.377 3.972 4.350 -0.002 0.000 0.210 510 E C 2.263 178.922 176.600 0.099 0.000 1.040 510 E CA 2.230 58.697 56.400 0.112 0.000 0.847 510 E CB -0.623 29.140 29.700 0.104 0.000 0.755 510 E HN 0.548 nan 8.360 nan 0.000 0.459 511 Y N 0.828 121.128 120.300 0.000 0.000 2.145 511 Y HA -0.187 4.361 4.550 -0.002 0.000 0.286 511 Y C 2.258 178.171 175.900 0.022 0.000 1.145 511 Y CA 1.772 59.871 58.100 -0.001 0.000 1.148 511 Y CB -0.320 38.106 38.460 -0.056 0.000 0.981 511 Y HN 0.022 nan 8.280 nan 0.000 0.507 512 L N 0.295 121.557 121.223 0.066 0.000 2.042 512 L HA -0.281 4.058 4.340 -0.002 0.000 0.210 512 L C 2.736 179.623 176.870 0.029 0.000 1.076 512 L CA 1.939 56.779 54.840 -0.001 0.000 0.749 512 L CB -0.731 41.244 42.059 -0.142 0.000 0.893 512 L HN 0.367 nan 8.230 nan 0.000 0.432 513 Q N 0.042 119.856 119.800 0.024 0.000 2.030 513 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 513 Q C 2.253 178.272 176.000 0.032 0.000 0.986 513 Q CA 2.044 57.874 55.803 0.046 0.000 0.843 513 Q CB -0.098 28.671 28.738 0.052 0.000 0.904 513 Q HN 0.523 nan 8.270 nan 0.000 0.420 514 A N -0.023 122.788 122.820 -0.014 0.000 1.929 514 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 514 A C 1.807 179.353 177.584 -0.063 0.000 1.176 514 A CA 0.989 53.002 52.037 -0.039 0.000 0.628 514 A CB -0.815 18.151 19.000 -0.057 0.000 0.816 514 A HN 0.621 nan 8.150 nan 0.000 0.444 515 F N 0.501 120.281 119.950 -0.284 0.000 2.146 515 F HA -0.086 4.441 4.527 0.001 0.000 0.298 515 F C 1.757 177.511 175.800 -0.077 0.000 1.096 515 F CA 1.617 59.461 58.000 -0.261 0.000 1.275 515 F CB -0.157 38.579 39.000 -0.440 0.000 1.008 515 F HN 0.133 nan 8.300 nan 0.000 0.480 516 L N -0.041 121.269 121.223 0.145 0.000 2.095 516 L HA -0.111 4.228 4.340 -0.002 0.000 0.204 516 L C 2.363 179.242 176.870 0.016 0.000 1.080 516 L CA 1.273 56.158 54.840 0.075 0.000 0.759 516 L CB -0.750 41.400 42.059 0.151 0.000 0.914 516 L HN 0.090 nan 8.230 nan 0.000 0.439 517 E N 0.246 120.463 120.200 0.028 0.000 2.085 517 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 517 E C 1.004 177.611 176.600 0.012 0.000 0.994 517 E CA 1.408 57.829 56.400 0.035 0.000 0.801 517 E CB -0.088 29.631 29.700 0.031 0.000 0.743 517 E HN 0.441 nan 8.360 nan 0.000 0.453 518 D N -0.616 119.748 120.400 -0.060 0.000 2.328 518 D HA -0.044 4.595 4.640 -0.002 0.000 0.226 518 D C 1.030 177.218 176.300 -0.187 0.000 1.066 518 D CA 0.060 53.999 54.000 -0.102 0.000 0.861 518 D CB -0.125 40.593 40.800 -0.137 0.000 0.912 518 D HN 0.176 nan 8.370 nan 0.000 0.521 519 Y N 0.207 120.271 120.300 -0.393 0.000 2.151 519 Y HA -0.258 4.294 4.550 0.004 0.000 0.284 519 Y C 1.320 176.853 175.900 -0.610 0.000 1.166 519 Y CA 1.563 59.258 58.100 -0.675 0.000 1.163 519 Y CB -0.253 37.708 38.460 -0.832 0.000 0.974 519 Y HN -0.058 nan 8.280 nan 0.000 0.511 520 F N -1.509 118.365 119.950 -0.127 0.000 2.789 520 F HA -0.002 4.523 4.527 -0.004 0.000 0.300 520 F C 2.100 177.812 175.800 -0.147 0.000 1.132 520 F CA 1.132 59.036 58.000 -0.161 0.000 1.404 520 F CB -0.287 38.672 39.000 -0.068 0.000 1.114 520 F HN -0.075 nan 8.300 nan 0.000 0.584 521 T N -2.079 112.447 114.554 -0.046 0.000 3.044 521 T HA -0.027 4.322 4.350 -0.002 0.000 0.237 521 T C 2.111 176.735 174.700 -0.126 0.000 1.001 521 T CA 1.099 63.165 62.100 -0.056 0.000 1.160 521 T CB -0.110 68.740 68.868 -0.029 0.000 0.889 521 T HN 0.019 nan 8.240 nan 0.000 0.442 522 S N 1.213 116.798 115.700 -0.192 0.000 2.414 522 S HA -0.006 4.463 4.470 -0.002 0.000 0.227 522 S C 2.033 176.478 174.600 -0.259 0.000 1.022 522 S CA 1.060 59.141 58.200 -0.199 0.000 0.958 522 S CB -0.159 62.916 63.200 -0.208 0.000 0.797 522 S HN 0.496 nan 8.310 nan 0.000 0.493 523 T N 0.435 114.722 114.554 -0.446 0.000 3.056 523 T HA 0.199 4.548 4.350 -0.002 0.000 0.243 523 T C 0.335 174.726 174.700 -0.515 0.000 0.995 523 T CA 0.207 62.003 62.100 -0.506 0.000 1.091 523 T CB 0.229 68.632 68.868 -0.776 0.000 0.990 523 T HN 0.066 nan 8.240 nan 0.000 0.464 524 E N 1.809 121.589 120.200 -0.701 0.000 3.568 524 E HA 0.214 4.563 4.350 -0.002 0.000 0.213 524 E C -2.111 174.422 176.600 -0.112 0.000 1.197 524 E CA -1.586 54.576 56.400 -0.396 0.000 1.126 524 E CB 1.374 30.793 29.700 -0.468 0.000 1.285 524 E HN 0.300 nan 8.360 nan 0.000 0.418 525 P HA -0.068 nan 4.420 nan 0.000 0.229 525 P C 0.857 178.201 177.300 0.073 0.000 1.160 525 P CA 0.666 63.776 63.100 0.017 0.000 0.777 525 P CB 0.660 32.349 31.700 -0.020 0.000 0.814 526 Q N -1.172 118.667 119.800 0.066 0.000 2.280 526 Q HA 0.062 4.401 4.340 -0.002 0.000 0.201 526 Q C 0.061 176.119 176.000 0.097 0.000 0.890 526 Q CA -0.684 55.157 55.803 0.063 0.000 0.947 526 Q CB -0.863 27.890 28.738 0.025 0.000 1.081 526 Q HN 0.365 nan 8.270 nan 0.000 0.502 527 Y N 2.299 122.643 120.300 0.073 0.000 2.721 527 Y HA -0.061 4.486 4.550 -0.004 0.000 0.329 527 Y C -0.237 175.709 175.900 0.077 0.000 1.211 527 Y CA 0.459 58.633 58.100 0.123 0.000 1.512 527 Y CB 0.451 39.087 38.460 0.293 0.000 1.249 527 Y HN -0.068 nan 8.280 nan 0.000 0.549 528 Q N 8.323 127.644 119.800 -0.799 0.000 2.353 528 Q HA 0.378 4.717 4.340 -0.002 0.000 0.268 528 Q C -2.463 172.959 176.000 -0.964 0.000 1.045 528 Q CA -2.260 53.117 55.803 -0.710 0.000 0.811 528 Q CB 1.597 30.157 28.738 -0.296 0.000 1.305 528 Q HN 0.591 nan 8.270 nan 0.000 0.447 529 P HA 0.124 nan 4.420 nan 0.000 0.267 529 P C -0.190 177.030 177.300 -0.134 0.000 1.200 529 P CA 0.161 63.135 63.100 -0.211 0.000 0.772 529 P CB 0.743 32.431 31.700 -0.019 0.000 0.855 530 G N 0.735 109.516 108.800 -0.032 0.000 3.175 530 G HA2 0.254 4.213 3.960 -0.002 0.000 0.255 530 G HA3 0.254 4.213 3.960 -0.002 0.000 0.255 530 G C 0.571 175.472 174.900 0.002 0.000 1.352 530 G CA -0.251 44.836 45.100 -0.021 0.000 1.037 530 G HN 0.377 nan 8.290 nan 0.000 0.556 531 E N -0.598 119.601 120.200 -0.001 0.000 2.110 531 E HA -0.063 4.286 4.350 -0.002 0.000 0.193 531 E C 1.711 178.309 176.600 -0.003 0.000 0.988 531 E CA 1.815 58.212 56.400 -0.004 0.000 0.804 531 E CB 0.153 29.847 29.700 -0.010 0.000 0.745 531 E HN 0.419 nan 8.360 nan 0.000 0.458 532 N N -1.573 117.133 118.700 0.011 0.000 2.419 532 N HA 0.182 4.921 4.740 -0.002 0.000 0.216 532 N C 0.002 175.537 175.510 0.042 0.000 1.118 532 N CA 0.081 53.137 53.050 0.009 0.000 0.850 532 N CB 1.073 39.559 38.487 -0.001 0.000 1.292 532 N HN 0.076 nan 8.380 nan 0.000 0.467 533 L N 0.000 121.271 121.223 0.079 0.000 2.949 533 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 533 L CA 0.000 54.924 54.840 0.140 0.000 0.813 533 L CB 0.000 42.142 42.059 0.139 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502