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 3g5d_1_B DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGX XXEVWMGTWN GTTRVAIKTL KXXXMSPEAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV TEYMSKGCLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE ARLXXXXXXX XXXXXXFPIK 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 0.000 176.352 176.300 0.087 0.000 2.045 258 D CA 0.000 54.070 54.000 0.117 0.000 0.868 258 D CB 0.000 40.913 40.800 0.189 0.000 0.688 259 A N -0.974 121.857 122.820 0.017 0.000 2.168 259 A HA 0.093 4.424 4.320 0.018 0.000 0.215 259 A C 1.229 178.735 177.584 -0.130 0.000 1.152 259 A CA 0.683 52.647 52.037 -0.122 0.000 0.716 259 A CB -1.001 17.835 19.000 -0.273 0.000 0.794 259 A HN 0.482 nan 8.150 nan 0.000 0.465 260 W N 0.012 121.332 121.300 0.034 0.000 3.256 260 W HA 0.299 4.969 4.660 0.018 0.000 0.269 260 W C 0.703 177.237 176.519 0.025 0.000 1.310 260 W CA -0.098 57.264 57.345 0.028 0.000 1.673 260 W CB 0.205 29.669 29.460 0.006 0.000 1.115 260 W HN 0.209 nan 8.180 nan 0.000 0.686 261 E N 1.986 122.311 120.200 0.209 0.000 2.338 261 E HA 0.292 4.653 4.350 0.018 0.000 0.272 261 E C -0.117 176.567 176.600 0.141 0.000 1.029 261 E CA -0.141 56.349 56.400 0.149 0.000 0.872 261 E CB 0.303 30.072 29.700 0.114 0.000 1.015 261 E HN 0.217 nan 8.360 nan 0.000 0.417 262 I N 0.706 121.350 120.570 0.123 0.000 2.892 262 I HA 0.694 4.875 4.170 0.018 0.000 0.306 262 I C -2.402 173.778 176.117 0.104 0.000 1.078 262 I CA -2.961 58.435 61.300 0.161 0.000 1.032 262 I CB 2.069 40.214 38.000 0.242 0.000 1.229 262 I HN 0.304 nan 8.210 nan 0.000 0.435 263 P HA 0.377 nan 4.420 nan 0.000 0.280 263 P C -0.079 177.235 177.300 0.023 0.000 1.244 263 P CA -0.478 62.656 63.100 0.056 0.000 0.784 263 P CB 0.917 32.648 31.700 0.053 0.000 0.913 264 R N 2.069 122.553 120.500 -0.026 0.000 2.139 264 R HA -0.167 4.184 4.340 0.018 0.000 0.243 264 R C 1.776 178.016 176.300 -0.099 0.000 1.145 264 R CA 1.390 57.427 56.100 -0.106 0.000 0.976 264 R CB -0.197 30.041 30.300 -0.103 0.000 0.866 264 R HN 0.636 nan 8.270 nan 0.000 0.449 265 E N 0.782 120.957 120.200 -0.042 0.000 2.358 265 E HA -0.091 4.269 4.350 0.018 0.000 0.195 265 E C 1.418 178.016 176.600 -0.002 0.000 1.010 265 E CA 1.334 57.715 56.400 -0.032 0.000 0.856 265 E CB -0.030 29.658 29.700 -0.021 0.000 0.795 265 E HN 0.280 nan 8.360 nan 0.000 0.504 266 S N 1.348 117.074 115.700 0.043 0.000 2.515 266 S HA -0.018 4.463 4.470 0.018 0.000 0.231 266 S C 1.330 176.034 174.600 0.174 0.000 0.987 266 S CA 0.167 58.434 58.200 0.111 0.000 0.936 266 S CB -0.880 62.436 63.200 0.193 0.000 0.766 266 S HN 0.419 nan 8.310 nan 0.000 0.528 267 L N -0.365 120.909 121.223 0.085 0.000 2.298 267 L HA 0.803 5.154 4.340 0.018 0.000 0.284 267 L C -0.691 176.154 176.870 -0.041 0.000 1.013 267 L CA -1.145 53.725 54.840 0.050 0.000 0.824 267 L CB 1.024 43.064 42.059 -0.031 0.000 1.221 267 L HN -0.215 nan 8.230 nan 0.000 0.418 268 R N 3.174 123.673 120.500 -0.001 0.000 2.265 268 R HA 0.611 4.962 4.340 0.018 0.000 0.319 268 R C -0.933 175.350 176.300 -0.028 0.000 1.006 268 R CA -0.406 55.676 56.100 -0.031 0.000 0.880 268 R CB 1.374 31.675 30.300 0.001 0.000 1.077 268 R HN 0.572 nan 8.270 nan 0.000 0.454 269 L N 3.279 124.439 121.223 -0.106 0.000 2.255 269 L HA 0.273 4.623 4.340 0.018 0.000 0.289 269 L C 0.970 177.899 176.870 0.097 0.000 1.046 269 L CA 0.465 55.241 54.840 -0.107 0.000 0.816 269 L CB 1.152 42.839 42.059 -0.620 0.000 1.197 269 L HN 0.720 nan 8.230 nan 0.000 0.427 270 E N 1.675 122.045 120.200 0.283 0.000 2.079 270 E HA 0.173 4.534 4.350 0.018 0.000 0.191 270 E C -0.411 176.411 176.600 0.371 0.000 0.961 270 E CA 0.472 57.029 56.400 0.263 0.000 0.823 270 E CB 0.580 30.354 29.700 0.123 0.000 0.789 270 E HN 0.282 nan 8.360 nan 0.000 0.459 271 V N 2.654 122.758 119.914 0.316 0.000 2.525 271 V HA 0.155 4.286 4.120 0.018 0.000 0.299 271 V C -0.993 174.928 176.094 -0.289 0.000 1.034 271 V CA -1.038 61.277 62.300 0.025 0.000 0.863 271 V CB 1.730 33.546 31.823 -0.012 0.000 0.999 271 V HN 0.154 nan 8.190 nan 0.000 0.423 272 K N 5.347 125.201 120.400 -0.910 0.000 2.379 272 K HA 0.469 4.799 4.320 0.018 0.000 0.284 272 K C 0.019 176.302 176.600 -0.529 0.000 1.044 272 K CA -0.279 55.252 56.287 -1.261 0.000 0.974 272 K CB 1.081 32.744 32.500 -1.396 0.000 0.962 272 K HN 0.511 nan 8.250 nan 0.000 0.474 273 L N 1.412 122.414 121.223 -0.369 0.000 2.433 273 L HA 0.235 4.586 4.340 0.018 0.000 0.200 273 L C 0.979 177.772 176.870 -0.129 0.000 1.059 273 L CA 0.158 54.907 54.840 -0.151 0.000 0.835 273 L CB 0.268 42.314 42.059 -0.021 0.000 1.076 273 L HN 0.866 nan 8.230 nan 0.000 0.481 274 G N -0.025 108.696 108.800 -0.131 0.000 2.760 274 G HA2 0.486 4.456 3.960 0.018 0.000 0.285 274 G HA3 0.486 4.456 3.960 0.018 0.000 0.285 274 G C -1.119 173.738 174.900 -0.071 0.000 1.496 274 G CA -0.191 44.862 45.100 -0.077 0.000 1.026 274 G HN -0.122 nan 8.290 nan 0.000 0.536 275 Q N 1.309 121.066 119.800 -0.071 0.000 2.963 275 Q HA 0.544 4.894 4.340 0.018 0.000 0.262 275 Q C 0.633 176.621 176.000 -0.021 0.000 1.318 275 Q CA 0.166 55.947 55.803 -0.037 0.000 1.089 275 Q CB 1.070 29.782 28.738 -0.045 0.000 1.424 275 Q HN 0.734 nan 8.270 nan 0.000 0.560 281 V N 3.964 123.962 119.914 0.140 0.000 2.435 281 V HA 0.595 4.725 4.120 0.018 0.000 0.290 281 V C -0.671 175.499 176.094 0.126 0.000 1.030 281 V CA -0.400 62.011 62.300 0.184 0.000 0.881 281 V CB 0.770 32.661 31.823 0.113 0.000 0.983 281 V HN 0.563 nan 8.190 nan 0.000 0.445 282 W N 3.363 124.705 121.300 0.070 0.000 2.666 282 W HA 0.658 5.330 4.660 0.019 0.000 0.334 282 W C 0.128 176.666 176.519 0.032 0.000 1.051 282 W CA -0.800 56.577 57.345 0.053 0.000 1.224 282 W CB 1.796 31.290 29.460 0.057 0.000 1.405 282 W HN 0.377 nan 8.180 nan 0.000 0.513 283 M N 2.928 122.625 119.600 0.161 0.000 2.211 283 M HA 0.580 5.071 4.480 0.018 0.000 0.356 283 M C 0.318 176.641 176.300 0.040 0.000 1.216 283 M CA 0.719 55.975 55.300 -0.072 0.000 1.134 283 M CB 0.281 32.685 32.600 -0.326 0.000 1.564 283 M HN 0.673 nan 8.290 nan 0.000 0.463 284 G N 2.538 111.326 108.800 -0.020 0.000 2.634 284 G HA2 0.558 4.528 3.960 0.018 0.000 0.309 284 G HA3 0.558 4.528 3.960 0.018 0.000 0.309 284 G C -1.667 173.264 174.900 0.051 0.000 1.299 284 G CA -0.481 44.647 45.100 0.047 0.000 0.798 284 G HN 0.565 nan 8.290 nan 0.000 0.490 285 T N -0.445 114.163 114.554 0.090 0.000 2.924 285 T HA 0.591 4.951 4.350 0.018 0.000 0.291 285 T C -1.853 172.992 174.700 0.241 0.000 1.045 285 T CA -0.167 62.013 62.100 0.134 0.000 1.015 285 T CB 2.226 71.142 68.868 0.079 0.000 1.103 285 T HN 0.628 nan 8.240 nan 0.000 0.496 286 W N 2.762 124.085 121.300 0.038 0.000 2.830 286 W HA 0.453 5.123 4.660 0.018 0.000 0.335 286 W C -0.678 175.851 176.519 0.017 0.000 1.043 286 W CA -1.059 56.308 57.345 0.037 0.000 1.239 286 W CB 0.172 29.684 29.460 0.088 0.000 1.378 286 W HN 0.726 nan 8.180 nan 0.000 0.456 287 N N 3.843 122.450 118.700 -0.154 0.000 2.754 287 N HA -0.178 4.573 4.740 0.018 0.000 0.248 287 N C 1.077 176.497 175.510 -0.151 0.000 1.093 287 N CA 2.326 55.209 53.050 -0.278 0.000 0.699 287 N CB -1.374 36.753 38.487 -0.600 0.000 1.016 287 N HN 1.496 nan 8.380 nan 0.000 0.552 288 G N -2.308 106.461 108.800 -0.052 0.000 2.302 288 G HA2 -0.455 3.516 3.960 0.018 0.000 0.263 288 G HA3 -0.455 3.516 3.960 0.018 0.000 0.263 288 G C 0.989 175.873 174.900 -0.027 0.000 0.995 288 G CA 2.206 47.287 45.100 -0.032 0.000 0.622 288 G HN 0.965 nan 8.290 nan 0.000 0.538 289 T N -2.746 111.780 114.554 -0.048 0.000 3.311 289 T HA 0.289 4.650 4.350 0.018 0.000 0.239 289 T C 1.174 175.885 174.700 0.018 0.000 0.976 289 T CA 1.203 63.285 62.100 -0.029 0.000 1.283 289 T CB -0.445 68.384 68.868 -0.065 0.000 1.113 289 T HN 0.762 nan 8.240 nan 0.000 0.392 290 T N 4.015 118.578 114.554 0.015 0.000 2.800 290 T HA 0.126 4.486 4.350 0.018 0.000 0.283 290 T C 0.226 175.054 174.700 0.214 0.000 0.999 290 T CA -0.238 61.941 62.100 0.133 0.000 1.176 290 T CB 0.008 68.994 68.868 0.197 0.000 0.973 290 T HN 0.186 nan 8.240 nan 0.000 0.519 291 R N 2.416 123.034 120.500 0.196 0.000 2.522 291 R HA 0.295 4.646 4.340 0.018 0.000 0.284 291 R C 0.154 176.619 176.300 0.275 0.000 1.032 291 R CA 0.050 56.257 56.100 0.179 0.000 1.049 291 R CB 0.126 30.531 30.300 0.176 0.000 0.956 291 R HN 0.674 nan 8.270 nan 0.000 0.422 292 V N -0.833 119.193 119.914 0.187 0.000 3.188 292 V HA 0.865 4.996 4.120 0.018 0.000 0.305 292 V C -0.840 175.339 176.094 0.142 0.000 1.232 292 V CA -1.282 61.146 62.300 0.214 0.000 1.043 292 V CB 2.151 34.133 31.823 0.265 0.000 1.068 292 V HN 0.752 nan 8.190 nan 0.000 0.439 293 A N 2.363 125.287 122.820 0.174 0.000 2.324 293 A HA 0.959 5.290 4.320 0.018 0.000 0.330 293 A C -0.713 176.952 177.584 0.135 0.000 1.165 293 A CA -0.724 51.433 52.037 0.200 0.000 0.813 293 A CB 0.866 19.998 19.000 0.220 0.000 1.197 293 A HN 1.012 nan 8.150 nan 0.000 0.484 294 I N 1.672 122.356 120.570 0.189 0.000 2.468 294 I HA 0.319 4.500 4.170 0.018 0.000 0.285 294 I C -0.143 176.123 176.117 0.248 0.000 1.039 294 I CA -0.298 61.120 61.300 0.197 0.000 1.074 294 I CB 2.011 40.133 38.000 0.204 0.000 1.228 294 I HN 0.643 nan 8.210 nan 0.000 0.436 295 K N 4.475 125.000 120.400 0.208 0.000 2.211 295 K HA 0.562 4.892 4.320 0.018 0.000 0.275 295 K C -0.505 176.226 176.600 0.219 0.000 1.024 295 K CA -0.243 56.186 56.287 0.236 0.000 0.887 295 K CB 1.295 33.927 32.500 0.221 0.000 1.084 295 K HN 0.547 nan 8.250 nan 0.000 0.463 296 T N 3.304 117.910 114.554 0.087 0.000 2.936 296 T HA 0.211 4.572 4.350 0.018 0.000 0.282 296 T C 0.568 175.012 174.700 -0.427 0.000 1.003 296 T CA -0.681 61.277 62.100 -0.236 0.000 1.005 296 T CB 1.322 70.076 68.868 -0.190 0.000 1.097 296 T HN 0.552 nan 8.240 nan 0.000 0.532 297 L N 0.636 121.419 121.223 -0.733 0.000 2.630 297 L HA 0.668 5.019 4.340 0.018 0.000 0.180 297 L C 0.086 176.700 176.870 -0.427 0.000 1.221 297 L CA 1.110 55.415 54.840 -0.891 0.000 0.853 297 L CB -0.017 41.293 42.059 -1.249 0.000 1.172 297 L HN 0.604 nan 8.230 nan 0.000 0.508 303 S N 0.126 115.830 115.700 0.006 0.000 2.572 303 S HA 0.400 4.881 4.470 0.018 0.000 0.279 303 S C -2.177 172.447 174.600 0.039 0.000 1.341 303 S CA -0.477 57.728 58.200 0.009 0.000 1.043 303 S CB 0.236 63.442 63.200 0.011 0.000 0.887 303 S HN 0.615 nan 8.310 nan 0.000 0.516 304 P HA -0.131 nan 4.420 nan 0.000 0.218 304 P C 0.929 178.293 177.300 0.106 0.000 1.146 304 P CA 1.351 64.492 63.100 0.069 0.000 0.813 304 P CB -0.011 31.707 31.700 0.031 0.000 0.778 305 E N -0.523 119.714 120.200 0.063 0.000 2.107 305 E HA -0.045 4.316 4.350 0.018 0.000 0.191 305 E C 2.075 178.702 176.600 0.044 0.000 0.982 305 E CA 1.032 57.459 56.400 0.046 0.000 0.809 305 E CB -0.554 29.162 29.700 0.027 0.000 0.756 305 E HN 0.173 nan 8.360 nan 0.000 0.459 306 A N 0.655 123.509 122.820 0.057 0.000 2.014 306 A HA -0.091 4.240 4.320 0.018 0.000 0.218 306 A C 1.849 179.477 177.584 0.073 0.000 1.163 306 A CA 0.577 52.642 52.037 0.047 0.000 0.652 306 A CB -0.439 18.586 19.000 0.040 0.000 0.808 306 A HN 0.291 nan 8.150 nan 0.000 0.449 307 F N 0.228 120.156 119.950 -0.038 0.000 2.187 307 F HA 0.054 4.591 4.527 0.018 0.000 0.295 307 F C 1.740 177.514 175.800 -0.044 0.000 1.091 307 F CA 1.212 59.186 58.000 -0.044 0.000 1.308 307 F CB -0.182 38.787 39.000 -0.051 0.000 1.030 307 F HN 0.105 nan 8.300 nan 0.000 0.487 308 L N 0.080 121.279 121.223 -0.040 0.000 2.275 308 L HA -0.180 4.170 4.340 0.018 0.000 0.215 308 L C 2.467 179.243 176.870 -0.157 0.000 1.119 308 L CA 1.050 55.812 54.840 -0.130 0.000 0.790 308 L CB -0.635 41.420 42.059 -0.008 0.000 0.919 308 L HN 0.281 nan 8.230 nan 0.000 0.443 309 Q N 0.088 119.823 119.800 -0.109 0.000 2.291 309 Q HA -0.248 4.102 4.340 0.018 0.000 0.205 309 Q C 1.983 177.912 176.000 -0.120 0.000 0.970 309 Q CA 1.262 57.012 55.803 -0.088 0.000 0.876 309 Q CB 0.159 28.870 28.738 -0.044 0.000 0.935 309 Q HN 0.537 nan 8.270 nan 0.000 0.455 310 E N -0.353 119.740 120.200 -0.179 0.000 2.047 310 E HA -0.170 4.190 4.350 0.018 0.000 0.191 310 E C 1.727 178.204 176.600 -0.205 0.000 0.987 310 E CA 0.944 57.242 56.400 -0.170 0.000 0.799 310 E CB -0.069 29.503 29.700 -0.213 0.000 0.752 310 E HN 0.403 nan 8.360 nan 0.000 0.449 311 A N 0.554 123.203 122.820 -0.284 0.000 2.019 311 A HA -0.194 4.137 4.320 0.018 0.000 0.219 311 A C 2.028 179.420 177.584 -0.321 0.000 1.164 311 A CA 1.235 53.082 52.037 -0.317 0.000 0.644 311 A CB -0.367 18.439 19.000 -0.323 0.000 0.805 311 A HN 0.205 nan 8.150 nan 0.000 0.449 312 Q N -0.192 119.473 119.800 -0.225 0.000 2.020 312 Q HA -0.110 4.241 4.340 0.018 0.000 0.202 312 Q C 2.182 178.083 176.000 -0.165 0.000 0.982 312 Q CA 1.979 57.681 55.803 -0.169 0.000 0.838 312 Q CB -0.738 27.945 28.738 -0.092 0.000 0.899 312 Q HN 0.425 nan 8.270 nan 0.000 0.423 313 V N 0.218 120.042 119.914 -0.150 0.000 2.343 313 V HA -0.262 3.869 4.120 0.018 0.000 0.247 313 V C 2.148 178.047 176.094 -0.325 0.000 1.051 313 V CA 1.872 64.079 62.300 -0.155 0.000 1.036 313 V CB -0.598 31.160 31.823 -0.107 0.000 0.654 313 V HN 0.406 nan 8.190 nan 0.000 0.451 314 M N -0.675 118.686 119.600 -0.398 0.000 2.460 314 M HA -0.147 4.343 4.480 0.018 0.000 0.263 314 M C 2.091 178.113 176.300 -0.464 0.000 1.071 314 M CA 1.466 56.457 55.300 -0.514 0.000 1.096 314 M CB -0.399 31.938 32.600 -0.437 0.000 1.408 314 M HN 0.303 nan 8.290 nan 0.000 0.463 315 K N 0.337 120.466 120.400 -0.452 0.000 2.103 315 K HA -0.094 4.237 4.320 0.018 0.000 0.204 315 K C 1.816 178.385 176.600 -0.052 0.000 1.052 315 K CA 1.026 57.077 56.287 -0.394 0.000 0.945 315 K CB 0.047 32.325 32.500 -0.371 0.000 0.722 315 K HN 0.132 nan 8.250 nan 0.000 0.443 316 K N 0.492 120.839 120.400 -0.089 0.000 2.296 316 K HA 0.065 4.396 4.320 0.018 0.000 0.200 316 K C 0.223 176.806 176.600 -0.029 0.000 1.048 316 K CA 0.531 56.814 56.287 -0.006 0.000 0.966 316 K CB 0.180 32.703 32.500 0.037 0.000 0.754 316 K HN 0.000 nan 8.250 nan 0.000 0.466 317 L N 0.986 122.118 121.223 -0.152 0.000 2.307 317 L HA 0.440 4.791 4.340 0.018 0.000 0.284 317 L C -0.299 176.540 176.870 -0.051 0.000 1.023 317 L CA -0.708 54.086 54.840 -0.077 0.000 0.810 317 L CB 1.583 43.446 42.059 -0.327 0.000 1.231 317 L HN -0.041 nan 8.230 nan 0.000 0.423 318 R N 3.370 123.861 120.500 -0.014 0.000 2.569 318 R HA 0.403 4.754 4.340 0.018 0.000 0.293 318 R C -1.686 174.344 176.300 -0.450 0.000 1.186 318 R CA -0.502 55.511 56.100 -0.145 0.000 0.956 318 R CB 0.976 31.278 30.300 0.003 0.000 1.196 318 R HN 0.708 nan 8.270 nan 0.000 0.444 319 H N 2.649 121.390 119.070 -0.548 0.000 2.996 319 H HA 0.066 4.632 4.556 0.018 0.000 0.368 319 H C 0.009 175.192 175.328 -0.242 0.000 1.185 319 H CA -0.243 55.468 56.048 -0.562 0.000 1.160 319 H CB 2.055 31.254 29.762 -0.937 0.000 1.820 319 H HN 0.804 nan 8.280 nan 0.000 0.547 320 E N 1.834 121.713 120.200 -0.535 0.000 2.401 320 E HA -0.099 4.262 4.350 0.018 0.000 0.199 320 E C 0.145 176.739 176.600 -0.011 0.000 1.023 320 E CA 0.864 57.130 56.400 -0.224 0.000 0.859 320 E CB 0.250 29.807 29.700 -0.238 0.000 0.780 320 E HN 0.192 nan 8.360 nan 0.000 0.523 321 K N 0.420 120.966 120.400 0.243 0.000 2.455 321 K HA 0.263 4.593 4.320 0.018 0.000 0.206 321 K C -0.702 175.994 176.600 0.159 0.000 1.027 321 K CA -0.263 56.150 56.287 0.210 0.000 1.113 321 K CB 0.746 33.385 32.500 0.232 0.000 0.850 321 K HN 0.073 nan 8.250 nan 0.000 0.503 322 L N 0.618 121.930 121.223 0.149 0.000 2.365 322 L HA 0.320 4.671 4.340 0.018 0.000 0.273 322 L C -0.175 176.776 176.870 0.135 0.000 1.000 322 L CA -0.959 53.987 54.840 0.176 0.000 0.819 322 L CB 1.961 44.100 42.059 0.133 0.000 1.284 322 L HN -0.242 nan 8.230 nan 0.000 0.418 323 V N 2.838 122.864 119.914 0.188 0.000 2.509 323 V HA -0.000 4.130 4.120 0.018 0.000 0.297 323 V C 0.380 176.512 176.094 0.063 0.000 1.014 323 V CA -0.092 62.264 62.300 0.093 0.000 1.127 323 V CB 0.641 32.507 31.823 0.072 0.000 0.925 323 V HN 0.773 nan 8.190 nan 0.000 0.480 324 Q N 4.437 124.228 119.800 -0.015 0.000 2.294 324 Q HA 0.339 4.690 4.340 0.018 0.000 0.257 324 Q C -0.668 175.291 176.000 -0.068 0.000 0.955 324 Q CA -0.375 55.429 55.803 0.002 0.000 0.936 324 Q CB 1.160 29.972 28.738 0.123 0.000 1.188 324 Q HN 0.653 nan 8.270 nan 0.000 0.420 325 L N 5.467 126.664 121.223 -0.043 0.000 2.540 325 L HA -0.011 4.340 4.340 0.018 0.000 0.276 325 L C -0.474 176.585 176.870 0.316 0.000 1.212 325 L CA 0.983 55.782 54.840 -0.069 0.000 0.893 325 L CB 0.121 41.955 42.059 -0.376 0.000 1.138 325 L HN 0.754 nan 8.230 nan 0.000 0.491 326 Y N 4.066 124.399 120.300 0.056 0.000 2.472 326 Y HA 0.603 5.164 4.550 0.018 0.000 0.288 326 Y C 0.899 176.826 175.900 0.045 0.000 1.154 326 Y CA 0.086 58.239 58.100 0.088 0.000 1.238 326 Y CB -0.396 37.991 38.460 -0.123 0.000 1.287 326 Y HN 0.681 nan 8.280 nan 0.000 0.524 327 A N -0.365 122.453 122.820 -0.004 0.000 2.602 327 A HA 0.716 5.047 4.320 0.018 0.000 0.290 327 A C -1.475 176.082 177.584 -0.044 0.000 1.114 327 A CA -0.117 51.880 52.037 -0.067 0.000 0.683 327 A CB 1.328 19.997 19.000 -0.551 0.000 1.281 327 A HN 0.141 nan 8.150 nan 0.000 0.416 328 V N -1.989 117.943 119.914 0.029 0.000 3.007 328 V HA 0.887 5.018 4.120 0.018 0.000 0.311 328 V C -1.105 175.030 176.094 0.069 0.000 1.120 328 V CA -0.782 61.536 62.300 0.031 0.000 0.980 328 V CB 1.619 33.449 31.823 0.010 0.000 1.033 328 V HN 0.986 nan 8.190 nan 0.000 0.429 329 V N 3.311 123.294 119.914 0.116 0.000 2.326 329 V HA 0.404 4.535 4.120 0.018 0.000 0.281 329 V C 1.012 177.196 176.094 0.149 0.000 1.015 329 V CA 0.506 62.888 62.300 0.136 0.000 0.823 329 V CB 0.812 32.737 31.823 0.171 0.000 1.009 329 V HN 1.124 nan 8.190 nan 0.000 0.436 330 S N 1.923 117.688 115.700 0.108 0.000 2.548 330 S HA 0.120 4.601 4.470 0.018 0.000 0.215 330 S C 0.507 175.158 174.600 0.085 0.000 0.976 330 S CA -0.162 58.093 58.200 0.092 0.000 0.908 330 S CB 0.180 63.422 63.200 0.070 0.000 0.781 330 S HN 0.711 nan 8.310 nan 0.000 0.519 331 E N 2.410 122.661 120.200 0.084 0.000 2.249 331 E HA 0.313 4.674 4.350 0.018 0.000 0.280 331 E C -0.818 175.825 176.600 0.072 0.000 1.016 331 E CA -0.421 56.020 56.400 0.067 0.000 0.830 331 E CB 0.632 30.366 29.700 0.057 0.000 1.081 331 E HN 0.284 nan 8.360 nan 0.000 0.395 332 E N 4.491 124.717 120.200 0.043 0.000 2.413 332 E HA 0.128 4.489 4.350 0.018 0.000 0.263 332 E C -1.847 174.770 176.600 0.029 0.000 1.015 332 E CA -1.280 55.130 56.400 0.016 0.000 0.916 332 E CB 0.063 29.757 29.700 -0.010 0.000 0.947 332 E HN 0.426 nan 8.360 nan 0.000 0.440 333 P HA -0.006 nan 4.420 nan 0.000 0.263 333 P C -0.439 176.846 177.300 -0.026 0.000 1.195 333 P CA 0.436 63.507 63.100 -0.050 0.000 0.762 333 P CB 0.335 32.008 31.700 -0.045 0.000 0.799 334 I N 3.464 123.956 120.570 -0.130 0.000 2.823 334 I HA 0.191 4.372 4.170 0.018 0.000 0.290 334 I C 0.089 176.099 176.117 -0.179 0.000 1.091 334 I CA -0.284 61.021 61.300 0.008 0.000 1.365 334 I CB 0.181 38.268 38.000 0.145 0.000 1.427 334 I HN 0.323 nan 8.210 nan 0.000 0.583 335 Y N 4.213 124.587 120.300 0.124 0.000 2.396 335 Y HA 0.529 5.090 4.550 0.018 0.000 0.332 335 Y C -0.353 175.595 175.900 0.079 0.000 1.034 335 Y CA -0.633 57.528 58.100 0.101 0.000 1.057 335 Y CB 1.708 40.175 38.460 0.011 0.000 1.220 335 Y HN 0.255 nan 8.280 nan 0.000 0.440 336 I N 4.183 124.871 120.570 0.196 0.000 2.377 336 I HA 0.575 4.755 4.170 0.018 0.000 0.293 336 I C -0.916 175.217 176.117 0.027 0.000 0.987 336 I CA -1.136 60.184 61.300 0.033 0.000 1.185 336 I CB 1.573 39.512 38.000 -0.103 0.000 1.341 336 I HN 0.235 nan 8.210 nan 0.000 0.455 337 V N 4.527 124.410 119.914 -0.051 0.000 2.531 337 V HA 0.573 4.704 4.120 0.018 0.000 0.301 337 V C 0.097 176.121 176.094 -0.118 0.000 1.034 337 V CA -0.378 61.872 62.300 -0.083 0.000 0.865 337 V CB 1.942 33.637 31.823 -0.213 0.000 0.995 337 V HN 0.941 nan 8.190 nan 0.000 0.424 338 T N 0.337 114.797 114.554 -0.157 0.000 2.864 338 T HA 0.619 4.980 4.350 0.018 0.000 0.289 338 T C -0.282 174.032 174.700 -0.643 0.000 1.082 338 T CA -0.827 61.049 62.100 -0.373 0.000 1.009 338 T CB 1.808 70.551 68.868 -0.208 0.000 1.234 338 T HN 0.852 nan 8.240 nan 0.000 0.526 339 E N 0.312 119.889 120.200 -1.038 0.000 2.467 339 E HA 0.010 4.370 4.350 0.018 0.000 0.264 339 E C -1.244 175.290 176.600 -0.110 0.000 1.020 339 E CA -0.599 55.444 56.400 -0.594 0.000 0.945 339 E CB 0.156 29.656 29.700 -0.335 0.000 0.942 339 E HN 0.614 nan 8.360 nan 0.000 0.449 340 Y N 3.416 123.675 120.300 -0.068 0.000 2.326 340 Y HA 0.229 4.791 4.550 0.019 0.000 0.337 340 Y C -0.602 175.295 175.900 -0.006 0.000 1.023 340 Y CA -1.198 56.896 58.100 -0.010 0.000 1.143 340 Y CB 1.049 39.537 38.460 0.046 0.000 1.183 340 Y HN 0.471 nan 8.280 nan 0.000 0.485 341 M N 6.012 125.201 119.600 -0.686 0.000 2.055 341 M HA 0.164 4.655 4.480 0.018 0.000 0.347 341 M C 1.094 176.892 176.300 -0.836 0.000 1.123 341 M CA -0.219 54.745 55.300 -0.560 0.000 1.035 341 M CB 0.922 33.333 32.600 -0.316 0.000 1.484 341 M HN 0.827 nan 8.290 nan 0.000 0.428 342 S N 2.167 117.521 115.700 -0.578 0.000 2.423 342 S HA -0.037 4.444 4.470 0.018 0.000 0.231 342 S C 1.112 175.614 174.600 -0.164 0.000 1.014 342 S CA 0.766 58.741 58.200 -0.374 0.000 0.965 342 S CB 0.046 63.212 63.200 -0.057 0.000 0.785 342 S HN 0.570 nan 8.310 nan 0.000 0.495 343 K N 1.603 121.905 120.400 -0.164 0.000 2.372 343 K HA 0.362 4.692 4.320 0.018 0.000 0.200 343 K C 1.292 177.881 176.600 -0.018 0.000 1.022 343 K CA 0.493 56.756 56.287 -0.039 0.000 1.125 343 K CB -0.126 32.310 32.500 -0.107 0.000 0.855 343 K HN 0.499 nan 8.250 nan 0.000 0.524 344 G N 1.764 110.510 108.800 -0.091 0.000 2.697 344 G HA2 -0.330 3.641 3.960 0.018 0.000 0.240 344 G HA3 -0.330 3.641 3.960 0.018 0.000 0.240 344 G C 0.339 175.214 174.900 -0.043 0.000 1.346 344 G CA -0.365 44.710 45.100 -0.042 0.000 0.887 344 G HN 0.432 nan 8.290 nan 0.000 0.569 345 C N -0.797 118.497 119.300 -0.011 0.000 2.656 345 C HA 0.653 5.124 4.460 0.018 0.000 0.391 345 C C 2.197 177.206 174.990 0.031 0.000 1.300 345 C CA 0.091 59.098 59.018 -0.018 0.000 2.302 345 C CB 0.547 28.272 27.740 -0.025 0.000 2.655 345 C HN 1.553 nan 8.230 nan 0.000 0.656 346 L N 1.918 123.146 121.223 0.008 0.000 2.046 346 L HA -0.028 4.323 4.340 0.018 0.000 0.208 346 L C 2.133 179.082 176.870 0.132 0.000 1.077 346 L CA 1.830 56.708 54.840 0.064 0.000 0.747 346 L CB -1.093 40.977 42.059 0.017 0.000 0.896 346 L HN 0.898 nan 8.230 nan 0.000 0.432 347 L N -0.067 121.203 121.223 0.078 0.000 1.971 347 L HA -0.264 4.087 4.340 0.018 0.000 0.215 347 L C 2.053 178.978 176.870 0.092 0.000 1.072 347 L CA 2.258 57.147 54.840 0.082 0.000 0.758 347 L CB -1.157 40.929 42.059 0.046 0.000 0.889 347 L HN 0.332 nan 8.230 nan 0.000 0.433 348 D N -1.110 119.340 120.400 0.084 0.000 2.149 348 D HA -0.245 4.405 4.640 0.018 0.000 0.198 348 D C 1.999 178.363 176.300 0.107 0.000 0.990 348 D CA 1.515 55.563 54.000 0.079 0.000 0.839 348 D CB -0.381 40.460 40.800 0.069 0.000 0.948 348 D HN 0.402 nan 8.370 nan 0.000 0.460 349 F N 0.868 120.822 119.950 0.006 0.000 2.102 349 F HA -0.104 4.433 4.527 0.017 0.000 0.298 349 F C 2.034 177.847 175.800 0.020 0.000 1.105 349 F CA 1.126 59.134 58.000 0.013 0.000 1.239 349 F CB -0.199 38.806 39.000 0.008 0.000 0.991 349 F HN -0.080 nan 8.300 nan 0.000 0.474 350 L N -0.345 120.970 121.223 0.154 0.000 2.141 350 L HA -0.208 4.142 4.340 0.018 0.000 0.209 350 L C 2.248 179.108 176.870 -0.016 0.000 1.094 350 L CA 1.441 56.318 54.840 0.062 0.000 0.763 350 L CB -0.505 41.617 42.059 0.104 0.000 0.908 350 L HN 0.083 nan 8.230 nan 0.000 0.437 351 K N -0.432 119.965 120.400 -0.005 0.000 2.211 351 K HA 0.073 4.404 4.320 0.018 0.000 0.201 351 K C 1.269 177.838 176.600 -0.052 0.000 1.052 351 K CA 0.409 56.687 56.287 -0.016 0.000 0.973 351 K CB -0.011 32.495 32.500 0.011 0.000 0.766 351 K HN 0.281 nan 8.250 nan 0.000 0.466 352 G N 0.739 109.494 108.800 -0.076 0.000 2.553 352 G HA2 -0.102 3.869 3.960 0.018 0.000 0.278 352 G HA3 -0.102 3.869 3.960 0.018 0.000 0.278 352 G C 0.514 175.333 174.900 -0.135 0.000 1.349 352 G CA -0.178 44.868 45.100 -0.091 0.000 1.037 352 G HN 0.274 nan 8.290 nan 0.000 0.508 353 E N -1.131 119.007 120.200 -0.103 0.000 2.187 353 E HA -0.228 4.132 4.350 0.018 0.000 0.199 353 E C 2.189 178.739 176.600 -0.083 0.000 1.004 353 E CA 1.395 57.748 56.400 -0.078 0.000 0.813 353 E CB -0.118 29.575 29.700 -0.012 0.000 0.736 353 E HN 0.312 nan 8.360 nan 0.000 0.468 354 M N 0.277 119.756 119.600 -0.201 0.000 2.132 354 M HA -0.015 4.476 4.480 0.018 0.000 0.263 354 M C 2.493 178.646 176.300 -0.243 0.000 1.065 354 M CA 1.540 56.683 55.300 -0.262 0.000 1.122 354 M CB -1.383 30.702 32.600 -0.858 0.000 1.365 354 M HN 0.343 nan 8.290 nan 0.000 0.411 355 G N -0.208 108.392 108.800 -0.334 0.000 2.499 355 G HA2 -0.274 3.697 3.960 0.018 0.000 0.221 355 G HA3 -0.274 3.697 3.960 0.018 0.000 0.221 355 G C 1.733 176.545 174.900 -0.147 0.000 1.109 355 G CA 1.164 46.154 45.100 -0.183 0.000 0.749 355 G HN 0.459 nan 8.290 nan 0.000 0.568 356 K N -0.704 119.542 120.400 -0.257 0.000 2.152 356 K HA -0.107 4.223 4.320 0.018 0.000 0.206 356 K C 1.653 178.012 176.600 -0.402 0.000 1.048 356 K CA 1.243 57.271 56.287 -0.432 0.000 0.933 356 K CB -0.201 31.810 32.500 -0.815 0.000 0.721 356 K HN 0.537 nan 8.250 nan 0.000 0.447 357 Y N -0.075 120.199 120.300 -0.043 0.000 2.458 357 Y HA 0.207 4.771 4.550 0.022 0.000 0.254 357 Y C 0.092 175.995 175.900 0.006 0.000 1.120 357 Y CA -0.620 57.471 58.100 -0.016 0.000 1.282 357 Y CB 0.448 38.897 38.460 -0.019 0.000 1.109 357 Y HN -0.156 nan 8.280 nan 0.000 0.526 358 L N 2.360 123.656 121.223 0.121 0.000 2.410 358 L HA 0.170 4.521 4.340 0.018 0.000 0.273 358 L C 0.193 177.114 176.870 0.086 0.000 1.144 358 L CA 0.006 54.911 54.840 0.108 0.000 0.863 358 L CB 0.189 42.312 42.059 0.107 0.000 1.140 358 L HN 0.064 nan 8.230 nan 0.000 0.463 359 R N 1.715 122.269 120.500 0.089 0.000 2.923 359 R HA 0.306 4.656 4.340 0.018 0.000 0.252 359 R C 0.711 177.057 176.300 0.075 0.000 1.130 359 R CA -1.061 55.099 56.100 0.100 0.000 1.043 359 R CB 0.735 31.109 30.300 0.123 0.000 1.205 359 R HN 0.396 nan 8.270 nan 0.000 0.495 360 L N 2.440 123.722 121.223 0.098 0.000 2.021 360 L HA -0.142 4.208 4.340 0.018 0.000 0.215 360 L C -0.958 175.929 176.870 0.029 0.000 1.074 360 L CA 2.263 57.143 54.840 0.066 0.000 0.760 360 L CB -0.967 41.160 42.059 0.113 0.000 0.889 360 L HN 0.529 nan 8.230 nan 0.000 0.433 361 P HA -0.171 nan 4.420 nan 0.000 0.216 361 P C 1.386 178.655 177.300 -0.051 0.000 1.150 361 P CA 1.260 64.136 63.100 -0.373 0.000 0.837 361 P CB 0.045 31.368 31.700 -0.629 0.000 0.786 362 Q N -0.856 118.933 119.800 -0.018 0.000 2.083 362 Q HA -0.031 4.320 4.340 0.018 0.000 0.198 362 Q C 2.116 178.155 176.000 0.065 0.000 0.969 362 Q CA 1.235 57.061 55.803 0.039 0.000 0.838 362 Q CB -0.962 27.817 28.738 0.069 0.000 0.900 362 Q HN 0.237 nan 8.270 nan 0.000 0.436 363 L N -0.950 120.313 121.223 0.067 0.000 2.179 363 L HA -0.074 4.277 4.340 0.018 0.000 0.208 363 L C 1.996 178.891 176.870 0.042 0.000 1.096 363 L CA 0.412 55.288 54.840 0.061 0.000 0.779 363 L CB -0.220 41.871 42.059 0.054 0.000 0.922 363 L HN 0.063 nan 8.230 nan 0.000 0.443 364 V N -0.139 119.810 119.914 0.057 0.000 2.591 364 V HA -0.257 3.874 4.120 0.018 0.000 0.249 364 V C 2.071 178.207 176.094 0.069 0.000 1.053 364 V CA 1.930 64.241 62.300 0.018 0.000 1.068 364 V CB -0.223 31.583 31.823 -0.028 0.000 0.689 364 V HN 0.462 nan 8.190 nan 0.000 0.462 365 D N -0.256 120.205 120.400 0.102 0.000 2.117 365 D HA -0.209 4.442 4.640 0.018 0.000 0.197 365 D C 2.214 178.558 176.300 0.073 0.000 0.987 365 D CA 1.573 55.626 54.000 0.087 0.000 0.829 365 D CB -0.093 40.750 40.800 0.073 0.000 0.961 365 D HN 0.338 nan 8.370 nan 0.000 0.460 366 M N 0.167 119.804 119.600 0.063 0.000 2.080 366 M HA -0.182 4.308 4.480 0.018 0.000 0.260 366 M C 2.378 178.729 176.300 0.084 0.000 1.068 366 M CA 1.741 57.074 55.300 0.055 0.000 1.109 366 M CB -0.323 32.304 32.600 0.045 0.000 1.342 366 M HN 0.143 nan 8.290 nan 0.000 0.405 367 A N 0.266 123.140 122.820 0.091 0.000 1.902 367 A HA -0.053 4.278 4.320 0.018 0.000 0.217 367 A C 2.373 180.130 177.584 0.288 0.000 1.181 367 A CA 1.890 54.028 52.037 0.169 0.000 0.623 367 A CB -0.957 18.092 19.000 0.082 0.000 0.818 367 A HN 0.516 nan 8.150 nan 0.000 0.443 368 A N -0.739 122.188 122.820 0.178 0.000 1.933 368 A HA -0.214 4.117 4.320 0.018 0.000 0.218 368 A C 2.118 179.776 177.584 0.124 0.000 1.175 368 A CA 1.665 53.790 52.037 0.146 0.000 0.628 368 A CB -0.517 18.542 19.000 0.099 0.000 0.814 368 A HN 0.671 nan 8.150 nan 0.000 0.444 369 Q N -0.661 119.206 119.800 0.112 0.000 2.079 369 Q HA -0.068 4.282 4.340 0.018 0.000 0.200 369 Q C 1.999 178.056 176.000 0.095 0.000 0.974 369 Q CA 1.481 57.340 55.803 0.093 0.000 0.840 369 Q CB -0.278 28.500 28.738 0.067 0.000 0.898 369 Q HN 0.751 nan 8.270 nan 0.000 0.430 370 I N 0.546 121.199 120.570 0.137 0.000 2.315 370 I HA -0.231 3.950 4.170 0.018 0.000 0.248 370 I C 2.364 178.524 176.117 0.071 0.000 1.117 370 I CA 0.830 62.218 61.300 0.145 0.000 1.404 370 I CB -0.318 37.839 38.000 0.261 0.000 1.071 370 I HN 0.135 nan 8.210 nan 0.000 0.419 371 A N -0.175 122.701 122.820 0.093 0.000 1.930 371 A HA -0.218 4.112 4.320 0.018 0.000 0.217 371 A C 2.492 180.025 177.584 -0.085 0.000 1.175 371 A CA 2.073 54.043 52.037 -0.111 0.000 0.627 371 A CB -0.718 18.235 19.000 -0.077 0.000 0.815 371 A HN 0.398 nan 8.150 nan 0.000 0.443 372 S N -0.445 115.250 115.700 -0.008 0.000 2.368 372 S HA -0.014 4.467 4.470 0.018 0.000 0.224 372 S C 2.077 176.580 174.600 -0.161 0.000 1.029 372 S CA 1.730 59.931 58.200 0.002 0.000 0.988 372 S CB -0.728 62.538 63.200 0.109 0.000 0.838 372 S HN 0.661 nan 8.310 nan 0.000 0.462 373 G N 1.477 110.181 108.800 -0.159 0.000 2.440 373 G HA2 -0.160 3.811 3.960 0.018 0.000 0.218 373 G HA3 -0.160 3.811 3.960 0.018 0.000 0.218 373 G C 1.446 176.187 174.900 -0.264 0.000 1.154 373 G CA 1.038 45.977 45.100 -0.269 0.000 0.767 373 G HN 0.459 nan 8.290 nan 0.000 0.552 374 M N 0.946 120.322 119.600 -0.374 0.000 2.419 374 M HA 0.216 4.707 4.480 0.018 0.000 0.264 374 M C 2.875 178.855 176.300 -0.533 0.000 1.082 374 M CA 0.726 55.613 55.300 -0.688 0.000 1.119 374 M CB -0.807 30.819 32.600 -1.623 0.000 1.398 374 M HN 0.317 nan 8.290 nan 0.000 0.453 375 A N -0.737 121.926 122.820 -0.262 0.000 1.930 375 A HA -0.203 4.128 4.320 0.018 0.000 0.217 375 A C 2.108 179.672 177.584 -0.033 0.000 1.175 375 A CA 1.166 53.184 52.037 -0.031 0.000 0.627 375 A CB -0.960 18.064 19.000 0.041 0.000 0.815 375 A HN 0.499 nan 8.150 nan 0.000 0.443 376 Y N 0.599 120.755 120.300 -0.240 0.000 2.163 376 Y HA -0.169 4.392 4.550 0.017 0.000 0.288 376 Y C 2.255 178.093 175.900 -0.103 0.000 1.136 376 Y CA 1.943 59.921 58.100 -0.203 0.000 1.147 376 Y CB -0.402 37.781 38.460 -0.462 0.000 0.987 376 Y HN 0.046 nan 8.280 nan 0.000 0.509 377 V N 1.130 120.961 119.914 -0.140 0.000 2.324 377 V HA -0.352 3.778 4.120 0.018 0.000 0.250 377 V C 2.411 178.477 176.094 -0.047 0.000 1.060 377 V CA 2.421 64.656 62.300 -0.107 0.000 1.042 377 V CB -0.758 31.059 31.823 -0.010 0.000 0.650 377 V HN 0.586 nan 8.190 nan 0.000 0.450 378 E N 0.052 120.236 120.200 -0.027 0.000 2.072 378 E HA -0.201 4.160 4.350 0.018 0.000 0.190 378 E C 2.450 179.057 176.600 0.011 0.000 0.982 378 E CA 0.932 57.368 56.400 0.060 0.000 0.803 378 E CB -0.076 29.721 29.700 0.162 0.000 0.755 378 E HN 0.519 nan 8.360 nan 0.000 0.453 379 R N -0.366 120.106 120.500 -0.046 0.000 2.120 379 R HA -0.038 4.313 4.340 0.018 0.000 0.234 379 R C 1.945 178.193 176.300 -0.087 0.000 1.123 379 R CA 1.176 57.243 56.100 -0.056 0.000 0.975 379 R CB -0.051 30.211 30.300 -0.063 0.000 0.866 379 R HN 0.321 nan 8.270 nan 0.000 0.446 380 M N 0.185 119.692 119.600 -0.155 0.000 2.561 380 M HA 0.062 4.553 4.480 0.018 0.000 0.238 380 M C -0.310 176.030 176.300 0.067 0.000 1.131 380 M CA 0.505 55.760 55.300 -0.074 0.000 1.046 380 M CB -0.626 31.838 32.600 -0.226 0.000 1.532 380 M HN 0.158 nan 8.290 nan 0.000 0.497 381 N N -0.586 118.126 118.700 0.020 0.000 2.754 381 N HA -0.219 4.532 4.740 0.018 0.000 0.248 381 N C -1.092 174.362 175.510 -0.093 0.000 1.093 381 N CA 0.426 53.457 53.050 -0.031 0.000 0.699 381 N CB -1.572 36.866 38.487 -0.083 0.000 1.016 381 N HN 0.330 nan 8.380 nan 0.000 0.552 382 Y N -0.663 119.616 120.300 -0.035 0.000 2.534 382 Y HA 0.701 5.261 4.550 0.018 0.000 0.329 382 Y C 0.670 176.600 175.900 0.049 0.000 1.154 382 Y CA -0.791 57.305 58.100 -0.005 0.000 1.192 382 Y CB 1.265 39.708 38.460 -0.028 0.000 1.275 382 Y HN -0.193 nan 8.280 nan 0.000 0.491 383 V N 1.690 121.756 119.914 0.252 0.000 2.588 383 V HA 0.141 4.272 4.120 0.018 0.000 0.304 383 V C 0.413 176.661 176.094 0.257 0.000 1.042 383 V CA -0.719 61.720 62.300 0.232 0.000 0.877 383 V CB 1.491 33.422 31.823 0.179 0.000 0.996 383 V HN 0.894 nan 8.190 nan 0.000 0.425 384 H N 4.199 123.385 119.070 0.194 0.000 2.329 384 H HA 0.092 4.660 4.556 0.019 0.000 0.306 384 H C 1.436 176.860 175.328 0.161 0.000 1.062 384 H CA 1.985 58.139 56.048 0.177 0.000 1.364 384 H CB 0.466 30.314 29.762 0.143 0.000 1.409 384 H HN 0.743 nan 8.280 nan 0.000 0.519 385 R N -1.026 119.729 120.500 0.425 0.000 3.603 385 R HA -0.151 4.199 4.340 0.018 0.000 0.479 385 R C -0.380 176.206 176.300 0.476 0.000 0.745 385 R CA 1.244 57.546 56.100 0.336 0.000 1.476 385 R CB -1.456 28.844 30.300 -0.001 0.000 2.147 385 R HN 0.291 nan 8.270 nan 0.000 0.447 386 D N 0.291 121.043 120.400 0.587 0.000 2.940 386 D HA 0.165 4.815 4.640 0.018 0.000 0.366 386 D C -1.116 175.266 176.300 0.137 0.000 1.446 386 D CA -0.421 53.810 54.000 0.385 0.000 0.780 386 D CB 0.408 41.383 40.800 0.292 0.000 1.206 386 D HN 0.027 nan 8.370 nan 0.000 0.454 387 L N 2.493 123.734 121.223 0.031 0.000 2.418 387 L HA 0.417 4.768 4.340 0.018 0.000 0.274 387 L C 0.048 176.925 176.870 0.012 0.000 1.135 387 L CA 0.699 55.444 54.840 -0.158 0.000 0.870 387 L CB -0.099 41.938 42.059 -0.036 0.000 1.154 387 L HN 0.275 nan 8.230 nan 0.000 0.462 388 R N 3.415 123.858 120.500 -0.095 0.000 2.828 388 R HA 0.530 4.881 4.340 0.018 0.000 0.280 388 R C 0.009 176.246 176.300 -0.105 0.000 1.020 388 R CA -0.354 55.666 56.100 -0.132 0.000 0.855 388 R CB 0.149 29.992 30.300 -0.762 0.000 1.278 388 R HN 0.374 nan 8.270 nan 0.000 0.495 389 A N 1.073 123.885 122.820 -0.012 0.000 1.986 389 A HA -0.128 4.202 4.320 0.018 0.000 0.220 389 A C 2.157 179.710 177.584 -0.053 0.000 1.171 389 A CA 2.266 54.303 52.037 0.000 0.000 0.640 389 A CB -0.900 18.147 19.000 0.078 0.000 0.811 389 A HN 0.876 nan 8.150 nan 0.000 0.451 390 A N -0.563 122.184 122.820 -0.121 0.000 2.131 390 A HA -0.127 4.204 4.320 0.018 0.000 0.220 390 A C 1.487 179.001 177.584 -0.117 0.000 1.158 390 A CA 1.597 53.561 52.037 -0.122 0.000 0.665 390 A CB -0.340 18.552 19.000 -0.182 0.000 0.795 390 A HN 0.501 nan 8.150 nan 0.000 0.460 391 N N -0.466 118.155 118.700 -0.131 0.000 2.234 391 N HA 0.224 4.975 4.740 0.018 0.000 0.227 391 N C -0.703 174.733 175.510 -0.123 0.000 1.151 391 N CA 0.073 53.047 53.050 -0.126 0.000 0.865 391 N CB 0.661 39.078 38.487 -0.118 0.000 1.066 391 N HN 0.241 nan 8.380 nan 0.000 0.515 392 I N 1.303 121.815 120.570 -0.096 0.000 2.474 392 I HA 0.397 4.578 4.170 0.018 0.000 0.294 392 I C 0.085 176.151 176.117 -0.085 0.000 1.005 392 I CA -0.634 60.617 61.300 -0.080 0.000 1.113 392 I CB 1.788 39.758 38.000 -0.050 0.000 1.289 392 I HN -0.234 nan 8.210 nan 0.000 0.436 393 L N 5.454 126.618 121.223 -0.098 0.000 2.334 393 L HA 0.653 5.004 4.340 0.018 0.000 0.276 393 L C -0.446 176.327 176.870 -0.162 0.000 1.014 393 L CA -0.939 53.827 54.840 -0.124 0.000 0.815 393 L CB 2.245 44.229 42.059 -0.125 0.000 1.268 393 L HN 0.225 nan 8.230 nan 0.000 0.428 394 V N 1.174 120.950 119.914 -0.229 0.000 2.581 394 V HA 0.769 4.899 4.120 0.018 0.000 0.303 394 V C 0.472 176.393 176.094 -0.289 0.000 1.041 394 V CA -0.396 61.706 62.300 -0.330 0.000 0.907 394 V CB 1.469 32.894 31.823 -0.663 0.000 0.994 394 V HN 0.910 nan 8.190 nan 0.000 0.442 395 G N 1.638 110.295 108.800 -0.239 0.000 3.119 395 G HA2 0.551 4.522 3.960 0.018 0.000 0.206 395 G HA3 0.551 4.522 3.960 0.018 0.000 0.206 395 G C -0.577 174.242 174.900 -0.136 0.000 1.313 395 G CA -0.524 44.468 45.100 -0.179 0.000 1.010 395 G HN 0.530 nan 8.290 nan 0.000 0.578 396 E N 0.318 120.476 120.200 -0.070 0.000 2.408 396 E HA 0.043 4.403 4.350 0.018 0.000 0.259 396 E C 0.376 176.957 176.600 -0.030 0.000 1.110 396 E CA 0.042 56.425 56.400 -0.028 0.000 0.929 396 E CB 0.537 30.238 29.700 0.002 0.000 0.971 396 E HN 0.562 nan 8.360 nan 0.000 0.438 397 N N 0.973 119.669 118.700 -0.006 0.000 2.725 397 N HA -0.266 4.485 4.740 0.018 0.000 0.249 397 N C -0.310 175.191 175.510 -0.016 0.000 1.103 397 N CA 0.850 53.900 53.050 -0.001 0.000 0.707 397 N CB -1.403 37.084 38.487 -0.000 0.000 1.043 397 N HN 0.648 nan 8.380 nan 0.000 0.553 398 L N -3.037 118.163 121.223 -0.039 0.000 3.839 398 L HA -0.291 4.060 4.340 0.018 0.000 0.416 398 L C -0.173 176.642 176.870 -0.091 0.000 1.195 398 L CA 0.593 55.385 54.840 -0.081 0.000 0.946 398 L CB -1.785 40.273 42.059 -0.001 0.000 1.891 398 L HN 0.151 nan 8.230 nan 0.000 0.963 399 V N -0.305 119.554 119.914 -0.092 0.000 2.585 399 V HA 0.024 4.155 4.120 0.018 0.000 0.296 399 V C 0.795 176.827 176.094 -0.102 0.000 1.035 399 V CA 0.144 62.401 62.300 -0.071 0.000 1.084 399 V CB 1.229 33.020 31.823 -0.054 0.000 0.953 399 V HN 0.388 nan 8.190 nan 0.000 0.483 400 C N 5.836 125.100 119.300 -0.061 0.000 2.455 400 C HA 0.644 5.115 4.460 0.018 0.000 0.320 400 C C 0.062 175.037 174.990 -0.025 0.000 1.226 400 C CA -1.159 57.821 59.018 -0.064 0.000 1.569 400 C CB 1.002 28.719 27.740 -0.039 0.000 2.200 400 C HN 0.884 nan 8.230 nan 0.000 0.491 401 K N 2.023 122.401 120.400 -0.036 0.000 2.468 401 K HA 0.540 4.871 4.320 0.018 0.000 0.252 401 K C -1.167 175.427 176.600 -0.010 0.000 0.932 401 K CA -0.581 55.704 56.287 -0.002 0.000 0.794 401 K CB 2.128 34.627 32.500 -0.002 0.000 1.241 401 K HN 0.418 nan 8.250 nan 0.000 0.428 402 V N 2.600 122.529 119.914 0.026 0.000 2.529 402 V HA 0.248 4.379 4.120 0.018 0.000 0.292 402 V C 0.314 176.378 176.094 -0.050 0.000 1.028 402 V CA 0.175 62.475 62.300 0.001 0.000 1.074 402 V CB 0.679 32.546 31.823 0.073 0.000 0.958 402 V HN 0.932 nan 8.190 nan 0.000 0.481 403 A N 3.452 126.130 122.820 -0.236 0.000 2.389 403 A HA 0.761 5.092 4.320 0.018 0.000 0.293 403 A C -0.225 176.880 177.584 -0.798 0.000 1.186 403 A CA -0.623 51.130 52.037 -0.473 0.000 0.828 403 A CB 0.757 19.620 19.000 -0.228 0.000 1.369 403 A HN 0.752 nan 8.150 nan 0.000 0.446 404 D N -1.084 118.842 120.400 -0.790 0.000 3.357 404 D HA -0.134 4.517 4.640 0.018 0.000 0.238 404 D C -0.538 175.372 176.300 -0.651 0.000 1.126 404 D CA 1.002 54.684 54.000 -0.531 0.000 0.984 404 D CB -1.249 39.407 40.800 -0.240 0.000 0.925 404 D HN 0.432 nan 8.370 nan 0.000 0.414 405 F N -0.733 119.100 119.950 -0.195 0.000 2.660 405 F HA 0.315 4.853 4.527 0.019 0.000 0.297 405 F C 2.290 177.964 175.800 -0.210 0.000 1.132 405 F CA -0.057 57.774 58.000 -0.282 0.000 1.372 405 F CB 0.326 39.187 39.000 -0.232 0.000 1.003 405 F HN 0.309 nan 8.300 nan 0.000 0.524 406 G N 0.214 108.970 108.800 -0.074 0.000 2.527 406 G HA2 -0.137 3.833 3.960 0.018 0.000 0.219 406 G HA3 -0.137 3.833 3.960 0.018 0.000 0.219 406 G C 1.231 176.098 174.900 -0.056 0.000 1.117 406 G CA 0.797 45.856 45.100 -0.068 0.000 0.759 406 G HN 0.488 nan 8.290 nan 0.000 0.556 407 L N -0.377 120.809 121.223 -0.061 0.000 3.086 407 L HA 0.388 4.739 4.340 0.018 0.000 0.274 407 L C 1.188 178.051 176.870 -0.012 0.000 1.184 407 L CA -0.412 54.414 54.840 -0.024 0.000 1.002 407 L CB 0.760 42.838 42.059 0.031 0.000 1.383 407 L HN 0.111 nan 8.230 nan 0.000 0.582 408 A N 1.456 124.267 122.820 -0.015 0.000 2.475 408 A HA 0.627 4.958 4.320 0.018 0.000 0.293 408 A C 0.559 178.239 177.584 0.160 0.000 1.252 408 A CA 0.245 52.324 52.037 0.070 0.000 0.920 408 A CB -0.333 18.724 19.000 0.095 0.000 1.125 408 A HN 0.341 nan 8.150 nan 0.000 0.528 409 R N 1.409 121.990 120.500 0.136 0.000 2.923 409 R HA 0.948 5.299 4.340 0.018 0.000 0.252 409 R C -0.176 176.099 176.300 -0.041 0.000 1.130 409 R CA 0.107 56.251 56.100 0.072 0.000 1.043 409 R CB 0.078 30.385 30.300 0.012 0.000 1.205 409 R HN 1.990 nan 8.270 nan 0.000 0.495 425 P HA 0.060 nan 4.420 nan 0.000 0.258 425 P C 0.883 178.436 177.300 0.422 0.000 1.214 425 P CA 0.283 63.577 63.100 0.323 0.000 0.872 425 P CB 0.346 32.204 31.700 0.263 0.000 0.890 426 I N 3.701 124.444 120.570 0.288 0.000 2.335 426 I HA -0.245 3.936 4.170 0.018 0.000 0.251 426 I C 1.796 178.013 176.117 0.166 0.000 1.129 426 I CA 1.661 63.067 61.300 0.177 0.000 1.402 426 I CB -0.203 37.832 38.000 0.058 0.000 1.069 426 I HN 0.126 nan 8.210 nan 0.000 0.424 427 K N -0.366 120.172 120.400 0.230 0.000 2.211 427 K HA -0.131 4.200 4.320 0.018 0.000 0.203 427 K C 1.560 178.209 176.600 0.081 0.000 1.050 427 K CA 1.380 57.701 56.287 0.058 0.000 0.945 427 K CB -0.230 32.179 32.500 -0.151 0.000 0.732 427 K HN 0.525 nan 8.250 nan 0.000 0.451 428 W N 1.184 122.642 121.300 0.263 0.000 3.278 428 W HA 0.099 4.770 4.660 0.019 0.000 0.308 428 W C -0.016 176.710 176.519 0.346 0.000 1.253 428 W CA -0.031 57.510 57.345 0.326 0.000 1.759 428 W CB 0.447 30.064 29.460 0.263 0.000 1.093 428 W HN -0.176 nan 8.180 nan 0.000 0.648 429 T N 1.300 116.069 114.554 0.359 0.000 2.767 429 T HA 0.502 4.862 4.350 0.018 0.000 0.284 429 T C 0.339 174.808 174.700 -0.386 0.000 0.973 429 T CA -0.416 61.739 62.100 0.091 0.000 0.996 429 T CB 2.000 70.925 68.868 0.094 0.000 0.927 429 T HN -0.025 nan 8.240 nan 0.000 0.456 430 A N 5.870 128.263 122.820 -0.712 0.000 2.561 430 A HA 0.271 4.601 4.320 0.018 0.000 0.234 430 A C -0.665 176.363 177.584 -0.926 0.000 1.055 430 A CA -0.938 50.273 52.037 -1.376 0.000 0.756 430 A CB -0.073 18.499 19.000 -0.714 0.000 0.986 430 A HN 0.567 nan 8.150 nan 0.000 0.505 431 P HA -0.242 nan 4.420 nan 0.000 0.216 431 P C 1.173 178.197 177.300 -0.460 0.000 1.153 431 P CA 1.744 64.494 63.100 -0.583 0.000 0.858 431 P CB 0.004 31.419 31.700 -0.474 0.000 0.789 432 E N 0.695 120.677 120.200 -0.364 0.000 2.265 432 E HA -0.129 4.231 4.350 0.018 0.000 0.196 432 E C 1.815 178.231 176.600 -0.306 0.000 0.996 432 E CA 1.517 57.808 56.400 -0.182 0.000 0.832 432 E CB -1.024 28.638 29.700 -0.063 0.000 0.756 432 E HN 0.198 nan 8.360 nan 0.000 0.491 433 A N 1.877 124.369 122.820 -0.545 0.000 1.861 433 A HA 0.302 4.633 4.320 0.018 0.000 0.212 433 A C 2.542 179.681 177.584 -0.741 0.000 1.199 433 A CA 1.671 53.149 52.037 -0.933 0.000 0.613 433 A CB -0.828 17.255 19.000 -1.528 0.000 0.846 433 A HN 0.372 nan 8.150 nan 0.000 0.446 434 A N -0.410 122.076 122.820 -0.557 0.000 1.978 434 A HA -0.029 4.302 4.320 0.018 0.000 0.220 434 A C 2.127 179.525 177.584 -0.309 0.000 1.170 434 A CA 1.621 53.474 52.037 -0.308 0.000 0.636 434 A CB -0.499 18.354 19.000 -0.246 0.000 0.810 434 A HN 0.468 nan 8.150 nan 0.000 0.448 435 L N -3.217 117.703 121.223 -0.504 0.000 2.221 435 L HA 0.033 4.384 4.340 0.018 0.000 0.202 435 L C 1.669 178.106 176.870 -0.723 0.000 1.074 435 L CA 0.809 55.197 54.840 -0.754 0.000 0.795 435 L CB -0.157 41.142 42.059 -1.267 0.000 0.960 435 L HN 0.455 nan 8.230 nan 0.000 0.458 436 Y N -0.518 119.713 120.300 -0.115 0.000 2.481 436 Y HA 0.387 4.948 4.550 0.018 0.000 0.247 436 Y C 1.611 177.478 175.900 -0.054 0.000 1.151 436 Y CA -0.244 57.810 58.100 -0.076 0.000 1.238 436 Y CB 0.112 38.522 38.460 -0.084 0.000 1.179 436 Y HN 0.192 nan 8.280 nan 0.000 0.524 437 G N 1.288 110.089 108.800 0.002 0.000 2.153 437 G HA2 -0.366 3.605 3.960 0.018 0.000 0.252 437 G HA3 -0.366 3.605 3.960 0.018 0.000 0.252 437 G C 0.597 175.543 174.900 0.077 0.000 0.994 437 G CA 0.073 45.231 45.100 0.097 0.000 0.698 437 G HN 0.370 nan 8.290 nan 0.000 0.521 438 R N 0.037 120.481 120.500 -0.094 0.000 3.266 438 R HA 0.460 4.811 4.340 0.018 0.000 0.224 438 R C -0.481 175.713 176.300 -0.177 0.000 1.525 438 R CA -0.486 55.576 56.100 -0.064 0.000 1.364 438 R CB -0.489 29.791 30.300 -0.034 0.000 1.276 438 R HN 0.146 nan 8.270 nan 0.000 0.660 439 F N 1.459 121.370 119.950 -0.064 0.000 2.411 439 F HA 0.211 4.749 4.527 0.017 0.000 0.355 439 F C 1.000 176.795 175.800 -0.009 0.000 1.117 439 F CA 0.148 58.107 58.000 -0.069 0.000 1.139 439 F CB 1.537 40.462 39.000 -0.124 0.000 1.120 439 F HN 0.289 nan 8.300 nan 0.000 0.493 440 T N 0.043 114.696 114.554 0.164 0.000 2.804 440 T HA 0.328 4.689 4.350 0.018 0.000 0.290 440 T C 0.604 175.415 174.700 0.184 0.000 1.099 440 T CA -0.716 61.467 62.100 0.139 0.000 1.011 440 T CB 1.139 70.056 68.868 0.081 0.000 1.291 440 T HN 0.355 nan 8.240 nan 0.000 0.523 441 I N 0.851 121.527 120.570 0.177 0.000 2.423 441 I HA -0.056 4.124 4.170 0.018 0.000 0.254 441 I C 1.962 178.217 176.117 0.230 0.000 1.151 441 I CA 1.528 62.976 61.300 0.247 0.000 1.421 441 I CB -0.380 37.758 38.000 0.231 0.000 1.079 441 I HN 0.503 nan 8.210 nan 0.000 0.431 442 K N 0.195 120.676 120.400 0.136 0.000 2.155 442 K HA -0.004 4.327 4.320 0.018 0.000 0.203 442 K C 2.281 178.974 176.600 0.155 0.000 1.052 442 K CA 1.416 57.759 56.287 0.093 0.000 0.948 442 K CB -0.726 31.807 32.500 0.055 0.000 0.728 442 K HN 0.553 nan 8.250 nan 0.000 0.448 443 S N 0.958 116.750 115.700 0.152 0.000 2.436 443 S HA -0.073 4.408 4.470 0.018 0.000 0.228 443 S C 1.399 176.182 174.600 0.305 0.000 1.014 443 S CA 0.765 59.058 58.200 0.155 0.000 0.950 443 S CB -0.041 63.129 63.200 -0.050 0.000 0.784 443 S HN 0.094 nan 8.310 nan 0.000 0.504 444 D N 1.748 122.360 120.400 0.352 0.000 2.178 444 D HA -0.006 4.645 4.640 0.018 0.000 0.202 444 D C 2.049 178.685 176.300 0.559 0.000 0.974 444 D CA 0.756 55.044 54.000 0.481 0.000 0.841 444 D CB -0.381 40.738 40.800 0.531 0.000 0.953 444 D HN 0.327 nan 8.370 nan 0.000 0.478 445 V N 0.823 120.918 119.914 0.301 0.000 2.295 445 V HA -0.198 3.933 4.120 0.018 0.000 0.246 445 V C 2.220 178.450 176.094 0.227 0.000 1.049 445 V CA 1.249 63.528 62.300 -0.036 0.000 1.024 445 V CB -0.510 31.128 31.823 -0.309 0.000 0.648 445 V HN 0.377 nan 8.190 nan 0.000 0.447 446 W N 1.321 122.712 121.300 0.151 0.000 2.302 446 W HA -0.278 4.396 4.660 0.023 0.000 0.320 446 W C 2.546 179.289 176.519 0.374 0.000 1.241 446 W CA 2.563 60.074 57.345 0.277 0.000 1.264 446 W CB -0.685 28.907 29.460 0.219 0.000 1.154 446 W HN 0.341 nan 8.180 nan 0.000 0.483 447 S N 0.371 116.495 115.700 0.705 0.000 2.382 447 S HA -0.219 4.261 4.470 0.018 0.000 0.228 447 S C 1.557 176.461 174.600 0.507 0.000 1.027 447 S CA 1.484 60.070 58.200 0.643 0.000 0.991 447 S CB -1.050 62.486 63.200 0.559 0.000 0.823 447 S HN 0.319 nan 8.310 nan 0.000 0.469 448 F N 2.674 122.825 119.950 0.336 0.000 2.126 448 F HA -0.066 4.474 4.527 0.022 0.000 0.299 448 F C 2.318 178.180 175.800 0.103 0.000 1.096 448 F CA 1.290 59.439 58.000 0.249 0.000 1.255 448 F CB -0.958 38.249 39.000 0.345 0.000 0.997 448 F HN 0.232 nan 8.300 nan 0.000 0.479 449 G N 1.124 109.964 108.800 0.068 0.000 2.476 449 G HA2 -0.277 3.694 3.960 0.018 0.000 0.218 449 G HA3 -0.277 3.694 3.960 0.018 0.000 0.218 449 G C 1.637 176.571 174.900 0.055 0.000 1.164 449 G CA 1.218 46.151 45.100 -0.278 0.000 0.768 449 G HN 0.362 nan 8.290 nan 0.000 0.560 450 I N 0.736 121.523 120.570 0.361 0.000 2.226 450 I HA -0.085 4.095 4.170 0.018 0.000 0.245 450 I C 2.617 178.798 176.117 0.107 0.000 1.100 450 I CA 0.674 62.098 61.300 0.207 0.000 1.374 450 I CB -1.198 36.838 38.000 0.059 0.000 1.057 450 I HN 0.154 nan 8.210 nan 0.000 0.413 451 L N 1.274 122.579 121.223 0.136 0.000 2.079 451 L HA -0.165 4.186 4.340 0.018 0.000 0.210 451 L C 2.345 179.139 176.870 -0.127 0.000 1.081 451 L CA 1.717 56.589 54.840 0.054 0.000 0.752 451 L CB -1.084 40.958 42.059 -0.029 0.000 0.896 451 L HN 0.147 nan 8.230 nan 0.000 0.433 452 L N -0.476 120.572 121.223 -0.291 0.000 2.079 452 L HA -0.239 4.112 4.340 0.018 0.000 0.210 452 L C 2.539 179.342 176.870 -0.111 0.000 1.081 452 L CA 1.905 56.583 54.840 -0.271 0.000 0.752 452 L CB -1.191 40.655 42.059 -0.355 0.000 0.896 452 L HN 0.534 nan 8.230 nan 0.000 0.433 453 T N -3.461 111.071 114.554 -0.037 0.000 2.867 453 T HA -0.166 4.195 4.350 0.018 0.000 0.268 453 T C 1.579 176.282 174.700 0.005 0.000 1.057 453 T CA 1.117 63.218 62.100 0.003 0.000 1.136 453 T CB -0.211 68.667 68.868 0.017 0.000 0.874 453 T HN 0.385 nan 8.240 nan 0.000 0.466 454 E N 0.927 121.146 120.200 0.033 0.000 2.072 454 E HA 0.018 4.379 4.350 0.018 0.000 0.191 454 E C 2.225 178.855 176.600 0.050 0.000 0.985 454 E CA 1.028 57.475 56.400 0.077 0.000 0.801 454 E CB -0.304 29.497 29.700 0.170 0.000 0.750 454 E HN 0.472 nan 8.360 nan 0.000 0.452 455 L N 0.678 121.912 121.223 0.017 0.000 2.093 455 L HA -0.136 4.214 4.340 0.018 0.000 0.208 455 L C 2.667 179.548 176.870 0.020 0.000 1.085 455 L CA 1.550 56.400 54.840 0.016 0.000 0.755 455 L CB -0.421 41.625 42.059 -0.023 0.000 0.904 455 L HN 0.283 nan 8.230 nan 0.000 0.435 456 T N -5.686 108.872 114.554 0.006 0.000 3.100 456 T HA -0.030 4.330 4.350 0.018 0.000 0.253 456 T C 1.355 176.067 174.700 0.020 0.000 1.118 456 T CA 0.775 62.885 62.100 0.016 0.000 1.058 456 T CB -0.306 68.568 68.868 0.009 0.000 0.953 456 T HN 0.365 nan 8.240 nan 0.000 0.515 457 T N -0.747 113.818 114.554 0.018 0.000 3.134 457 T HA 0.296 4.656 4.350 0.018 0.000 0.260 457 T C 0.310 175.021 174.700 0.019 0.000 1.027 457 T CA -0.691 61.417 62.100 0.015 0.000 0.913 457 T CB -0.243 68.629 68.868 0.008 0.000 1.046 457 T HN 0.148 nan 8.240 nan 0.000 0.553 458 K N 1.135 121.550 120.400 0.025 0.000 3.077 458 K HA -0.190 4.141 4.320 0.018 0.000 0.264 458 K C 1.139 177.762 176.600 0.038 0.000 1.008 458 K CA 0.793 57.095 56.287 0.025 0.000 0.740 458 K CB -2.424 30.075 32.500 -0.001 0.000 1.273 458 K HN 1.222 nan 8.250 nan 0.000 0.477 459 G N -0.252 108.583 108.800 0.059 0.000 2.141 459 G HA2 -0.318 3.653 3.960 0.018 0.000 0.242 459 G HA3 -0.318 3.653 3.960 0.018 0.000 0.242 459 G C 0.090 175.045 174.900 0.090 0.000 0.982 459 G CA 0.205 45.356 45.100 0.085 0.000 0.662 459 G HN 0.265 nan 8.290 nan 0.000 0.527 460 R N -0.004 120.533 120.500 0.063 0.000 2.698 460 R HA 0.314 4.665 4.340 0.018 0.000 0.266 460 R C 0.947 177.294 176.300 0.079 0.000 1.026 460 R CA -0.370 55.764 56.100 0.057 0.000 1.102 460 R CB 0.238 30.552 30.300 0.024 0.000 0.978 460 R HN 0.214 nan 8.270 nan 0.000 0.436 461 V N 6.014 125.980 119.914 0.087 0.000 2.540 461 V HA 0.024 4.155 4.120 0.018 0.000 0.297 461 V C -1.571 174.501 176.094 -0.035 0.000 1.024 461 V CA -0.920 61.438 62.300 0.097 0.000 1.105 461 V CB 0.420 32.322 31.823 0.131 0.000 0.938 461 V HN 0.631 nan 8.190 nan 0.000 0.482 462 P HA 0.023 nan 4.420 nan 0.000 0.269 462 P C -0.514 176.718 177.300 -0.114 0.000 1.211 462 P CA 0.016 62.921 63.100 -0.324 0.000 0.781 462 P CB -0.022 31.311 31.700 -0.613 0.000 0.877 463 Y N -2.521 117.701 120.300 -0.130 0.000 2.988 463 Y HA -0.177 4.388 4.550 0.025 0.000 0.193 463 Y C -1.648 174.221 175.900 -0.052 0.000 1.388 463 Y CA -0.539 57.523 58.100 -0.063 0.000 0.904 463 Y CB -2.558 35.854 38.460 -0.080 0.000 1.297 463 Y HN 0.363 nan 8.280 nan 0.000 0.432 464 P HA 0.154 nan 4.420 nan 0.000 0.265 464 P C 1.181 178.500 177.300 0.032 0.000 1.193 464 P CA 1.662 64.783 63.100 0.035 0.000 0.765 464 P CB 0.942 32.652 31.700 0.016 0.000 0.823 465 G N 1.780 110.594 108.800 0.024 0.000 2.168 465 G HA2 -0.294 3.677 3.960 0.018 0.000 0.263 465 G HA3 -0.294 3.677 3.960 0.018 0.000 0.263 465 G C 0.059 174.955 174.900 -0.007 0.000 0.977 465 G CA 0.016 45.120 45.100 0.007 0.000 0.659 465 G HN 0.484 nan 8.290 nan 0.000 0.533 466 M N 0.939 120.538 119.600 -0.000 0.000 2.238 466 M HA 0.526 5.017 4.480 0.018 0.000 0.350 466 M C 0.946 177.226 176.300 -0.034 0.000 1.138 466 M CA -0.840 54.438 55.300 -0.037 0.000 1.040 466 M CB 1.939 34.502 32.600 -0.062 0.000 1.639 466 M HN 0.291 nan 8.290 nan 0.000 0.451 467 V N 0.898 120.784 119.914 -0.047 0.000 3.214 467 V HA 0.337 4.468 4.120 0.018 0.000 0.306 467 V C 1.009 177.064 176.094 -0.066 0.000 1.078 467 V CA -0.688 61.590 62.300 -0.037 0.000 1.077 467 V CB 0.418 32.224 31.823 -0.029 0.000 1.121 467 V HN 0.837 nan 8.190 nan 0.000 0.468 468 N N 1.154 119.827 118.700 -0.044 0.000 2.021 468 N HA -0.176 4.575 4.740 0.018 0.000 0.198 468 N C 1.783 177.238 175.510 -0.091 0.000 1.041 468 N CA 2.380 55.396 53.050 -0.057 0.000 0.862 468 N CB -0.611 37.867 38.487 -0.015 0.000 1.048 468 N HN 0.671 nan 8.380 nan 0.000 0.427 469 R N 0.796 121.253 120.500 -0.072 0.000 2.105 469 R HA -0.095 4.255 4.340 0.018 0.000 0.239 469 R C 2.045 178.284 176.300 -0.102 0.000 1.135 469 R CA 1.014 57.067 56.100 -0.078 0.000 0.967 469 R CB -0.264 30.002 30.300 -0.057 0.000 0.861 469 R HN 0.482 nan 8.270 nan 0.000 0.442 470 E N 0.383 120.518 120.200 -0.109 0.000 2.106 470 E HA -0.139 4.221 4.350 0.018 0.000 0.192 470 E C 1.926 178.409 176.600 -0.194 0.000 0.984 470 E CA 1.027 57.347 56.400 -0.134 0.000 0.806 470 E CB 0.240 29.867 29.700 -0.122 0.000 0.750 470 E HN 0.109 nan 8.360 nan 0.000 0.458 471 V N 0.901 120.671 119.914 -0.240 0.000 2.358 471 V HA -0.253 3.878 4.120 0.018 0.000 0.246 471 V C 2.235 178.156 176.094 -0.290 0.000 1.047 471 V CA 1.039 63.106 62.300 -0.387 0.000 1.035 471 V CB -0.433 31.081 31.823 -0.516 0.000 0.658 471 V HN 0.213 nan 8.190 nan 0.000 0.452 472 L N 0.512 121.613 121.223 -0.205 0.000 1.956 472 L HA -0.227 4.124 4.340 0.018 0.000 0.216 472 L C 2.310 179.103 176.870 -0.129 0.000 1.073 472 L CA 2.228 56.970 54.840 -0.162 0.000 0.762 472 L CB -1.263 40.717 42.059 -0.131 0.000 0.889 472 L HN 0.317 nan 8.230 nan 0.000 0.433 473 D N -1.091 119.243 120.400 -0.111 0.000 2.123 473 D HA -0.186 4.465 4.640 0.018 0.000 0.196 473 D C 2.279 178.540 176.300 -0.064 0.000 0.992 473 D CA 0.939 54.891 54.000 -0.080 0.000 0.833 473 D CB -0.175 40.580 40.800 -0.074 0.000 0.954 473 D HN 0.406 nan 8.370 nan 0.000 0.455 474 Q N 0.288 120.033 119.800 -0.092 0.000 2.046 474 Q HA -0.083 4.268 4.340 0.018 0.000 0.200 474 Q C 2.577 178.623 176.000 0.075 0.000 0.975 474 Q CA 1.093 56.865 55.803 -0.051 0.000 0.836 474 Q CB -0.363 28.257 28.738 -0.197 0.000 0.896 474 Q HN 0.407 nan 8.270 nan 0.000 0.428 475 V N -0.930 119.009 119.914 0.042 0.000 2.626 475 V HA -0.123 4.008 4.120 0.018 0.000 0.252 475 V C 1.903 178.054 176.094 0.094 0.000 1.067 475 V CA 1.408 63.782 62.300 0.124 0.000 1.081 475 V CB -0.304 31.601 31.823 0.136 0.000 0.686 475 V HN 0.067 nan 8.190 nan 0.000 0.468 476 E N 1.422 121.635 120.200 0.023 0.000 2.072 476 E HA -0.124 4.237 4.350 0.018 0.000 0.191 476 E C 2.320 178.944 176.600 0.039 0.000 0.985 476 E CA 1.389 57.797 56.400 0.013 0.000 0.801 476 E CB -0.314 29.372 29.700 -0.024 0.000 0.750 476 E HN 0.669 nan 8.360 nan 0.000 0.452 477 R N -0.662 119.865 120.500 0.044 0.000 2.339 477 R HA 0.040 4.390 4.340 0.018 0.000 0.199 477 R C 1.229 177.580 176.300 0.085 0.000 1.018 477 R CA 0.618 56.751 56.100 0.055 0.000 1.036 477 R CB 0.073 30.398 30.300 0.043 0.000 0.899 477 R HN 0.278 nan 8.270 nan 0.000 0.473 478 G N -0.352 108.512 108.800 0.107 0.000 2.179 478 G HA2 -0.335 3.636 3.960 0.018 0.000 0.220 478 G HA3 -0.335 3.636 3.960 0.018 0.000 0.220 478 G C -0.146 174.829 174.900 0.124 0.000 0.990 478 G CA -0.249 44.917 45.100 0.110 0.000 0.646 478 G HN 0.416 nan 8.290 nan 0.000 0.517 479 Y N 2.954 123.284 120.300 0.049 0.000 2.620 479 Y HA 0.542 5.102 4.550 0.016 0.000 0.330 479 Y C 0.553 176.489 175.900 0.060 0.000 1.186 479 Y CA 0.051 58.182 58.100 0.051 0.000 1.467 479 Y CB 0.472 38.954 38.460 0.036 0.000 1.262 479 Y HN 0.190 nan 8.280 nan 0.000 0.550 480 R N 6.321 126.347 120.500 -0.790 0.000 2.744 480 R HA 0.325 4.675 4.340 0.018 0.000 0.279 480 R C -0.739 175.029 176.300 -0.887 0.000 0.977 480 R CA -1.194 54.532 56.100 -0.623 0.000 0.906 480 R CB 1.765 31.956 30.300 -0.180 0.000 1.197 480 R HN 0.878 nan 8.270 nan 0.000 0.463 481 M N 4.128 123.322 119.600 -0.677 0.000 2.245 481 M HA 0.047 4.538 4.480 0.018 0.000 0.335 481 M C -1.639 174.655 176.300 -0.011 0.000 1.155 481 M CA -0.389 54.695 55.300 -0.360 0.000 1.055 481 M CB 0.247 32.595 32.600 -0.419 0.000 1.670 481 M HN 0.201 nan 8.290 nan 0.000 0.447 482 P HA 0.079 nan 4.420 nan 0.000 0.276 482 P C -0.828 176.206 177.300 -0.444 0.000 1.261 482 P CA -0.729 62.254 63.100 -0.196 0.000 0.800 482 P CB 0.578 32.204 31.700 -0.123 0.000 1.066 483 C N 2.686 121.449 119.300 -0.895 0.000 2.638 483 C HA 0.193 4.663 4.460 0.018 0.000 0.410 483 C C -1.881 172.969 174.990 -0.232 0.000 1.404 483 C CA -0.945 57.659 59.018 -0.689 0.000 1.651 483 C CB -1.745 25.694 27.740 -0.501 0.000 2.495 483 C HN 0.413 nan 8.230 nan 0.000 0.606 484 P HA 0.234 nan 4.420 nan 0.000 0.270 484 P C -2.550 174.733 177.300 -0.029 0.000 1.223 484 P CA -0.744 62.328 63.100 -0.046 0.000 0.785 484 P CB -0.185 31.509 31.700 -0.010 0.000 0.923 485 P HA 0.027 nan 4.420 nan 0.000 0.267 485 P C -0.063 177.248 177.300 0.018 0.000 1.205 485 P CA 0.552 63.650 63.100 -0.004 0.000 0.765 485 P CB 0.034 31.733 31.700 -0.003 0.000 0.828 486 E N -1.593 118.624 120.200 0.029 0.000 3.801 486 E HA -0.231 4.130 4.350 0.018 0.000 0.319 486 E C -0.137 176.520 176.600 0.095 0.000 0.784 486 E CA 0.274 56.709 56.400 0.059 0.000 1.183 486 E CB -1.656 28.081 29.700 0.062 0.000 1.601 486 E HN 0.512 nan 8.360 nan 0.000 0.441 487 C N 1.614 120.958 119.300 0.074 0.000 2.347 487 C HA 0.429 4.899 4.460 0.018 0.000 0.353 487 C C -2.069 172.988 174.990 0.113 0.000 1.273 487 C CA -1.855 57.221 59.018 0.096 0.000 1.861 487 C CB -0.085 27.690 27.740 0.058 0.000 2.420 487 C HN 0.022 nan 8.230 nan 0.000 0.542 488 P HA 0.092 nan 4.420 nan 0.000 0.267 488 P C 0.422 177.815 177.300 0.155 0.000 1.200 488 P CA 0.462 63.669 63.100 0.178 0.000 0.772 488 P CB 0.533 32.390 31.700 0.262 0.000 0.855 489 E N 1.826 122.101 120.200 0.125 0.000 2.204 489 E HA -0.153 4.208 4.350 0.018 0.000 0.194 489 E C 1.651 178.339 176.600 0.146 0.000 0.989 489 E CA 1.729 58.204 56.400 0.126 0.000 0.824 489 E CB -0.644 29.109 29.700 0.088 0.000 0.756 489 E HN 0.427 nan 8.360 nan 0.000 0.477 490 S N -0.145 115.652 115.700 0.163 0.000 2.400 490 S HA -0.189 4.292 4.470 0.018 0.000 0.232 490 S C 1.915 176.679 174.600 0.273 0.000 1.025 490 S CA 1.187 59.518 58.200 0.219 0.000 0.993 490 S CB -0.447 62.895 63.200 0.237 0.000 0.808 490 S HN 0.306 nan 8.310 nan 0.000 0.478 491 L N 1.410 122.784 121.223 0.253 0.000 2.131 491 L HA 0.097 4.448 4.340 0.018 0.000 0.206 491 L C 2.527 179.384 176.870 -0.020 0.000 1.087 491 L CA 1.738 56.640 54.840 0.104 0.000 0.767 491 L CB -0.901 41.157 42.059 -0.000 0.000 0.917 491 L HN 0.508 nan 8.230 nan 0.000 0.441 492 H N -1.162 117.869 119.070 -0.065 0.000 2.423 492 H HA -0.180 4.392 4.556 0.027 0.000 0.297 492 H C 1.627 176.838 175.328 -0.195 0.000 1.075 492 H CA 1.696 57.663 56.048 -0.135 0.000 1.342 492 H CB 0.272 29.998 29.762 -0.061 0.000 1.395 492 H HN 0.489 nan 8.280 nan 0.000 0.530 493 D N 0.265 120.564 120.400 -0.169 0.000 2.123 493 D HA -0.162 4.489 4.640 0.018 0.000 0.196 493 D C 2.453 178.542 176.300 -0.351 0.000 0.992 493 D CA 0.903 54.764 54.000 -0.232 0.000 0.833 493 D CB -0.204 40.550 40.800 -0.077 0.000 0.954 493 D HN 0.311 nan 8.370 nan 0.000 0.455 494 L N -0.024 120.996 121.223 -0.338 0.000 1.989 494 L HA -0.137 4.214 4.340 0.018 0.000 0.211 494 L C 2.392 178.920 176.870 -0.570 0.000 1.071 494 L CA 1.666 56.235 54.840 -0.453 0.000 0.749 494 L CB -0.511 41.264 42.059 -0.473 0.000 0.890 494 L HN 0.172 nan 8.230 nan 0.000 0.431 495 M N -1.702 117.476 119.600 -0.705 0.000 2.113 495 M HA -0.387 4.104 4.480 0.018 0.000 0.255 495 M C 2.407 177.727 176.300 -1.633 0.000 1.073 495 M CA 2.353 56.876 55.300 -1.296 0.000 1.091 495 M CB -1.121 30.640 32.600 -1.399 0.000 1.309 495 M HN 0.410 nan 8.290 nan 0.000 0.407 496 C N 0.015 118.658 119.300 -1.096 0.000 2.411 496 C HA -0.162 4.309 4.460 0.018 0.000 0.279 496 C C 2.688 177.434 174.990 -0.406 0.000 1.288 496 C CA 0.929 59.590 59.018 -0.596 0.000 1.764 496 C CB -1.195 26.299 27.740 -0.410 0.000 1.974 496 C HN 0.571 nan 8.230 nan 0.000 0.498 497 Q N -0.841 118.698 119.800 -0.435 0.000 2.079 497 Q HA -0.174 4.177 4.340 0.018 0.000 0.200 497 Q C 2.319 178.130 176.000 -0.315 0.000 0.974 497 Q CA 1.745 57.354 55.803 -0.324 0.000 0.840 497 Q CB -0.282 28.258 28.738 -0.331 0.000 0.898 497 Q HN 0.700 nan 8.270 nan 0.000 0.430 498 C N -0.403 118.624 119.300 -0.456 0.000 2.409 498 C HA -0.128 4.343 4.460 0.018 0.000 0.284 498 C C 1.187 175.994 174.990 -0.305 0.000 1.354 498 C CA 0.209 58.992 59.018 -0.392 0.000 1.787 498 C CB -0.846 26.585 27.740 -0.515 0.000 1.900 498 C HN 0.614 nan 8.230 nan 0.000 0.520 499 W N 0.920 121.938 121.300 -0.470 0.000 3.067 499 W HA 0.346 5.012 4.660 0.010 0.000 0.417 499 W C 0.692 177.068 176.519 -0.238 0.000 1.029 499 W CA -1.041 55.825 57.345 -0.799 0.000 1.992 499 W CB -1.046 27.793 29.460 -1.034 0.000 1.122 499 W HN 0.290 nan 8.180 nan 0.000 0.681 500 R N 1.395 121.950 120.500 0.091 0.000 2.522 500 R HA -0.017 4.334 4.340 0.018 0.000 0.284 500 R C 1.718 178.179 176.300 0.268 0.000 1.032 500 R CA 0.012 56.188 56.100 0.127 0.000 1.049 500 R CB 0.811 31.130 30.300 0.032 0.000 0.956 500 R HN -0.295 nan 8.270 nan 0.000 0.422 501 K N 1.306 121.842 120.400 0.226 0.000 2.107 501 K HA -0.201 4.130 4.320 0.018 0.000 0.211 501 K C 0.242 176.922 176.600 0.134 0.000 1.049 501 K CA 1.584 57.986 56.287 0.193 0.000 0.927 501 K CB -0.170 32.398 32.500 0.114 0.000 0.714 501 K HN 0.552 nan 8.250 nan 0.000 0.452 502 D N -0.426 120.032 120.400 0.096 0.000 2.359 502 D HA 0.123 4.774 4.640 0.018 0.000 0.230 502 D C -1.993 174.341 176.300 0.057 0.000 1.118 502 D CA -2.332 51.701 54.000 0.055 0.000 0.844 502 D CB 1.500 42.316 40.800 0.027 0.000 1.059 502 D HN -0.131 nan 8.370 nan 0.000 0.493 503 P HA -0.108 nan 4.420 nan 0.000 0.218 503 P C 0.947 178.260 177.300 0.022 0.000 1.148 503 P CA 0.778 63.912 63.100 0.058 0.000 0.822 503 P CB 0.512 32.233 31.700 0.036 0.000 0.784 504 E N -0.382 119.822 120.200 0.006 0.000 2.204 504 E HA -0.146 4.215 4.350 0.018 0.000 0.194 504 E C 1.586 178.165 176.600 -0.035 0.000 0.989 504 E CA 0.960 57.352 56.400 -0.014 0.000 0.824 504 E CB -0.492 29.200 29.700 -0.013 0.000 0.756 504 E HN 0.252 nan 8.360 nan 0.000 0.477 505 E N 0.355 120.536 120.200 -0.030 0.000 2.482 505 E HA 0.034 4.395 4.350 0.018 0.000 0.196 505 E C 0.124 176.669 176.600 -0.092 0.000 1.047 505 E CA 0.144 56.509 56.400 -0.058 0.000 0.869 505 E CB -0.029 29.647 29.700 -0.041 0.000 0.836 505 E HN 0.119 nan 8.360 nan 0.000 0.520 506 R N 1.440 121.895 120.500 -0.075 0.000 2.594 506 R HA 0.167 4.518 4.340 0.018 0.000 0.272 506 R C -2.045 174.141 176.300 -0.190 0.000 1.074 506 R CA -1.447 54.581 56.100 -0.120 0.000 1.105 506 R CB -0.061 30.202 30.300 -0.061 0.000 1.008 506 R HN 0.012 nan 8.270 nan 0.000 0.472 507 P HA 0.003 nan 4.420 nan 0.000 0.274 507 P C -0.389 176.759 177.300 -0.253 0.000 1.256 507 P CA -0.349 62.563 63.100 -0.312 0.000 0.795 507 P CB 0.488 31.964 31.700 -0.374 0.000 1.038 508 T N -2.415 112.045 114.554 -0.156 0.000 2.849 508 T HA 0.255 4.616 4.350 0.018 0.000 0.284 508 T C 1.034 175.643 174.700 -0.153 0.000 1.004 508 T CA -0.266 61.765 62.100 -0.116 0.000 1.021 508 T CB -0.056 68.819 68.868 0.011 0.000 1.013 508 T HN 0.099 nan 8.240 nan 0.000 0.527 509 F N 0.026 119.943 119.950 -0.055 0.000 2.269 509 F HA 0.054 4.591 4.527 0.016 0.000 0.301 509 F C 2.593 178.353 175.800 -0.067 0.000 1.082 509 F CA 1.317 59.239 58.000 -0.131 0.000 1.360 509 F CB -0.504 38.403 39.000 -0.156 0.000 1.041 509 F HN 0.838 nan 8.300 nan 0.000 0.512 510 E N -0.284 120.013 120.200 0.162 0.000 2.038 510 E HA -0.324 4.036 4.350 0.018 0.000 0.195 510 E C 2.261 178.928 176.600 0.112 0.000 1.000 510 E CA 1.674 58.146 56.400 0.119 0.000 0.803 510 E CB -0.533 29.231 29.700 0.107 0.000 0.750 510 E HN 0.515 nan 8.360 nan 0.000 0.448 511 Y N 1.136 121.435 120.300 -0.002 0.000 2.165 511 Y HA -0.218 4.342 4.550 0.017 0.000 0.286 511 Y C 2.049 177.959 175.900 0.016 0.000 1.155 511 Y CA 1.807 59.906 58.100 -0.003 0.000 1.164 511 Y CB -0.202 38.227 38.460 -0.051 0.000 0.978 511 Y HN 0.046 nan 8.280 nan 0.000 0.513 512 L N 0.160 121.418 121.223 0.058 0.000 2.046 512 L HA -0.263 4.087 4.340 0.018 0.000 0.208 512 L C 2.730 179.604 176.870 0.008 0.000 1.077 512 L CA 1.879 56.704 54.840 -0.026 0.000 0.747 512 L CB -0.745 41.201 42.059 -0.188 0.000 0.896 512 L HN 0.332 nan 8.230 nan 0.000 0.432 513 Q N 0.105 119.914 119.800 0.014 0.000 2.061 513 Q HA -0.252 4.099 4.340 0.018 0.000 0.204 513 Q C 2.311 178.325 176.000 0.023 0.000 0.984 513 Q CA 1.979 57.805 55.803 0.038 0.000 0.846 513 Q CB -0.106 28.661 28.738 0.048 0.000 0.902 513 Q HN 0.521 nan 8.270 nan 0.000 0.421 514 A N 0.187 122.997 122.820 -0.017 0.000 1.902 514 A HA -0.191 4.140 4.320 0.018 0.000 0.217 514 A C 1.849 179.392 177.584 -0.069 0.000 1.181 514 A CA 1.330 53.340 52.037 -0.045 0.000 0.623 514 A CB -0.969 17.990 19.000 -0.068 0.000 0.818 514 A HN 0.628 nan 8.150 nan 0.000 0.443 515 F N 0.176 119.950 119.950 -0.294 0.000 2.171 515 F HA -0.068 4.467 4.527 0.013 0.000 0.300 515 F C 1.753 177.500 175.800 -0.087 0.000 1.090 515 F CA 1.666 59.503 58.000 -0.271 0.000 1.293 515 F CB -0.085 38.638 39.000 -0.460 0.000 1.013 515 F HN 0.129 nan 8.300 nan 0.000 0.486 516 L N -0.467 120.815 121.223 0.100 0.000 2.249 516 L HA -0.022 4.329 4.340 0.018 0.000 0.207 516 L C 2.285 179.157 176.870 0.003 0.000 1.090 516 L CA 0.704 55.569 54.840 0.041 0.000 0.802 516 L CB -0.590 41.542 42.059 0.122 0.000 0.947 516 L HN 0.037 nan 8.230 nan 0.000 0.453 517 E N 0.341 120.552 120.200 0.019 0.000 2.085 517 E HA -0.234 4.126 4.350 0.018 0.000 0.194 517 E C 0.962 177.566 176.600 0.006 0.000 0.994 517 E CA 1.423 57.839 56.400 0.026 0.000 0.801 517 E CB 0.052 29.767 29.700 0.025 0.000 0.743 517 E HN 0.383 nan 8.360 nan 0.000 0.453 518 D N -0.941 119.423 120.400 -0.060 0.000 2.340 518 D HA -0.043 4.608 4.640 0.018 0.000 0.220 518 D C 1.040 177.244 176.300 -0.160 0.000 1.039 518 D CA 0.064 54.007 54.000 -0.094 0.000 0.866 518 D CB -0.034 40.689 40.800 -0.127 0.000 0.913 518 D HN 0.178 nan 8.370 nan 0.000 0.523 519 Y N 0.141 120.212 120.300 -0.381 0.000 2.165 519 Y HA -0.228 4.328 4.550 0.009 0.000 0.286 519 Y C 1.384 176.933 175.900 -0.585 0.000 1.155 519 Y CA 1.586 59.300 58.100 -0.644 0.000 1.164 519 Y CB -0.317 37.667 38.460 -0.794 0.000 0.978 519 Y HN -0.058 nan 8.280 nan 0.000 0.513 520 F N -1.403 118.487 119.950 -0.100 0.000 2.780 520 F HA -0.038 4.493 4.527 0.006 0.000 0.299 520 F C 2.004 177.727 175.800 -0.128 0.000 1.146 520 F CA 1.117 59.038 58.000 -0.131 0.000 1.428 520 F CB -0.050 38.924 39.000 -0.043 0.000 1.115 520 F HN -0.053 nan 8.300 nan 0.000 0.583 521 T N -2.319 112.207 114.554 -0.046 0.000 3.045 521 T HA -0.015 4.346 4.350 0.018 0.000 0.239 521 T C 2.030 176.658 174.700 -0.120 0.000 1.008 521 T CA 0.924 62.995 62.100 -0.048 0.000 1.143 521 T CB -0.001 68.852 68.868 -0.024 0.000 0.894 521 T HN 0.007 nan 8.240 nan 0.000 0.451 522 S N 1.050 116.636 115.700 -0.191 0.000 2.439 522 S HA 0.032 4.512 4.470 0.018 0.000 0.224 522 S C 2.026 176.468 174.600 -0.263 0.000 1.029 522 S CA 0.826 58.908 58.200 -0.196 0.000 0.946 522 S CB -0.042 63.042 63.200 -0.194 0.000 0.797 522 S HN 0.483 nan 8.310 nan 0.000 0.504 523 T N 0.664 114.944 114.554 -0.456 0.000 3.071 523 T HA 0.198 4.558 4.350 0.018 0.000 0.239 523 T C 0.339 174.713 174.700 -0.543 0.000 0.997 523 T CA 0.269 62.043 62.100 -0.544 0.000 1.134 523 T CB 0.197 68.557 68.868 -0.846 0.000 0.928 523 T HN 0.071 nan 8.240 nan 0.000 0.453 524 E N 1.755 121.535 120.200 -0.701 0.000 3.786 524 E HA 0.209 4.569 4.350 0.018 0.000 0.215 524 E C -2.161 174.382 176.600 -0.094 0.000 1.188 524 E CA -1.586 54.590 56.400 -0.373 0.000 1.248 524 E CB 1.287 30.742 29.700 -0.408 0.000 1.260 524 E HN 0.305 nan 8.360 nan 0.000 0.426 525 P HA -0.076 nan 4.420 nan 0.000 0.230 525 P C 0.541 177.884 177.300 0.071 0.000 1.158 525 P CA 0.832 63.941 63.100 0.015 0.000 0.769 525 P CB 0.551 32.238 31.700 -0.023 0.000 0.807 526 Q N -1.139 118.703 119.800 0.069 0.000 2.175 526 Q HA 0.092 4.443 4.340 0.018 0.000 0.225 526 Q C 0.073 176.133 176.000 0.099 0.000 0.837 526 Q CA -0.883 54.959 55.803 0.065 0.000 1.032 526 Q CB -0.529 28.223 28.738 0.023 0.000 1.137 526 Q HN 0.329 nan 8.270 nan 0.000 0.483 527 Y N 2.305 122.655 120.300 0.082 0.000 2.810 527 Y HA 0.010 4.563 4.550 0.005 0.000 0.332 527 Y C -0.239 175.709 175.900 0.080 0.000 1.243 527 Y CA 0.559 58.740 58.100 0.135 0.000 1.537 527 Y CB 0.418 39.075 38.460 0.330 0.000 1.265 527 Y HN -0.023 nan 8.280 nan 0.000 0.572 528 Q N 7.581 126.904 119.800 -0.795 0.000 2.323 528 Q HA 0.501 4.852 4.340 0.018 0.000 0.271 528 Q C -2.721 172.708 176.000 -0.951 0.000 1.048 528 Q CA -2.398 52.982 55.803 -0.704 0.000 0.792 528 Q CB 1.909 30.473 28.738 -0.290 0.000 1.280 528 Q HN 0.487 nan 8.270 nan 0.000 0.441 529 P HA 0.317 nan 4.420 nan 0.000 0.269 529 P C -0.605 176.608 177.300 -0.146 0.000 1.209 529 P CA -0.066 62.863 63.100 -0.286 0.000 0.776 529 P CB 0.953 32.619 31.700 -0.056 0.000 0.876 530 G N 0.645 109.426 108.800 -0.031 0.000 3.175 530 G HA2 0.259 4.230 3.960 0.018 0.000 0.255 530 G HA3 0.259 4.230 3.960 0.018 0.000 0.255 530 G C 0.510 175.420 174.900 0.017 0.000 1.352 530 G CA -0.304 44.790 45.100 -0.010 0.000 1.037 530 G HN 0.385 nan 8.290 nan 0.000 0.556 531 E N -0.615 119.592 120.200 0.012 0.000 2.072 531 E HA -0.070 4.291 4.350 0.018 0.000 0.191 531 E C 1.833 178.441 176.600 0.015 0.000 0.985 531 E CA 1.862 58.267 56.400 0.009 0.000 0.801 531 E CB 0.141 29.841 29.700 0.001 0.000 0.750 531 E HN 0.434 nan 8.360 nan 0.000 0.452 532 N N -1.315 117.400 118.700 0.026 0.000 2.460 532 N HA 0.162 4.913 4.740 0.018 0.000 0.193 532 N C 0.122 175.667 175.510 0.058 0.000 1.080 532 N CA 0.152 53.217 53.050 0.025 0.000 0.869 532 N CB 1.040 39.535 38.487 0.013 0.000 1.201 532 N HN 0.093 nan 8.380 nan 0.000 0.457 533 L N 0.000 121.278 121.223 0.092 0.000 2.949 533 L HA 0.000 4.351 4.340 0.018 0.000 0.249 533 L CA 0.000 54.933 54.840 0.155 0.000 0.813 533 L CB 0.000 42.152 42.059 0.154 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502