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 2h1l_1_E DATA FIRST_RESID 266 DATA SEQUENCE KQVSWKLVTE YAMETKCDDV LLLLGMYLEF QYSFEMCLKC IKKEQPSHYK DATA SEQUENCE YHEKHYANAA IFADSKNQKT ICQQAVDTVL AKKRVDSLQL TREQMLTNRF DATA SEQUENCE NDLLDRMDIM FGSTGSADIE EWMAGVAWLH CLLPKMDSVV YDFLKCMVYN DATA SEQUENCE IPKKRYWLFK GPIDSGKTTL AAALLELCGG KALNVNLPLD RLNFELGVAI DATA SEQUENCE DQFLVVFEDV KGTGGESRDL PSGQGINNLD NLRDYLDGSV KVNLEKKHLN DATA SEQUENCE KRTQIFPPGI VTMNEYSVPK TLQARFVKQI DFRPKDYLKH CLERSEFLLE DATA SEQUENCE KRIIQSGIAL LLMLIWYRPV AEFAQSIQSR IVEWKERLDK EFSLSVYQKM DATA SEQUENCE KFNVAMGIGV LD 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 266 K HA 0.000 nan 4.320 nan 0.000 0.191 266 K C 0.000 176.624 176.600 0.039 0.000 0.988 266 K CA 0.000 56.302 56.287 0.025 0.000 0.838 266 K CB 0.000 32.512 32.500 0.020 0.000 1.064 267 Q N 2.358 122.191 119.800 0.054 0.000 2.348 267 Q HA 0.321 4.661 4.340 0.000 0.000 0.265 267 Q C -0.872 175.203 176.000 0.124 0.000 0.998 267 Q CA -0.623 55.231 55.803 0.086 0.000 0.831 267 Q CB 2.106 30.893 28.738 0.081 0.000 1.251 267 Q HN 0.258 nan 8.270 nan 0.000 0.456 268 V N 3.754 123.758 119.914 0.151 0.000 2.720 268 V HA 0.073 4.193 4.120 0.000 0.000 0.307 268 V C -0.202 176.064 176.094 0.287 0.000 1.071 268 V CA 0.649 63.065 62.300 0.193 0.000 1.199 268 V CB 1.100 33.013 31.823 0.150 0.000 0.900 268 V HN 0.843 nan 8.190 nan 0.000 0.494 269 S N 7.273 123.124 115.700 0.251 0.000 2.409 269 S HA 0.204 4.674 4.470 0.000 0.000 0.308 269 S C 0.404 175.194 174.600 0.317 0.000 1.080 269 S CA -0.506 57.856 58.200 0.271 0.000 1.081 269 S CB 0.039 63.341 63.200 0.169 0.000 1.009 269 S HN 0.800 nan 8.310 nan 0.000 0.502 270 W N 4.342 125.677 121.300 0.059 0.000 2.355 270 W HA 0.001 4.661 4.660 0.000 0.000 0.309 270 W C 2.365 178.896 176.519 0.020 0.000 1.206 270 W CA 0.902 58.272 57.345 0.040 0.000 1.284 270 W CB -0.598 28.879 29.460 0.029 0.000 1.145 270 W HN 0.636 nan 8.180 nan 0.000 0.502 271 K N -0.098 120.470 120.400 0.280 0.000 2.173 271 K HA -0.239 4.081 4.320 0.000 0.000 0.207 271 K C 1.899 178.579 176.600 0.133 0.000 1.046 271 K CA 1.410 57.792 56.287 0.160 0.000 0.929 271 K CB -0.395 32.171 32.500 0.111 0.000 0.720 271 K HN 0.062 nan 8.250 nan 0.000 0.453 272 L N 0.220 121.531 121.223 0.147 0.000 2.044 272 L HA -0.120 4.220 4.340 0.000 0.000 0.205 272 L C 2.153 179.135 176.870 0.186 0.000 1.075 272 L CA 1.145 56.088 54.840 0.172 0.000 0.747 272 L CB -0.423 41.737 42.059 0.167 0.000 0.903 272 L HN -0.034 nan 8.230 nan 0.000 0.435 273 V N -0.983 118.929 119.914 -0.004 0.000 2.332 273 V HA -0.335 3.785 4.120 0.000 0.000 0.248 273 V C 2.404 178.421 176.094 -0.128 0.000 1.055 273 V CA 2.235 64.343 62.300 -0.321 0.000 1.038 273 V CB -1.341 30.171 31.823 -0.518 0.000 0.651 273 V HN 0.493 nan 8.190 nan 0.000 0.450 274 T N -0.340 114.197 114.554 -0.029 0.000 2.759 274 T HA -0.223 4.127 4.350 0.000 0.000 0.269 274 T C 1.791 176.492 174.700 0.003 0.000 1.042 274 T CA 1.718 63.810 62.100 -0.012 0.000 1.140 274 T CB -0.294 68.600 68.868 0.043 0.000 0.864 274 T HN 0.621 nan 8.240 nan 0.000 0.455 275 E N -0.201 120.044 120.200 0.076 0.000 2.153 275 E HA -0.140 4.210 4.350 0.000 0.000 0.194 275 E C 1.910 178.561 176.600 0.085 0.000 0.988 275 E CA 0.894 57.358 56.400 0.106 0.000 0.811 275 E CB -0.191 29.621 29.700 0.186 0.000 0.746 275 E HN 0.542 nan 8.360 nan 0.000 0.466 276 Y N 1.341 121.580 120.300 -0.101 0.000 2.133 276 Y HA -0.129 4.421 4.550 0.000 0.000 0.287 276 Y C 2.214 177.937 175.900 -0.296 0.000 1.134 276 Y CA 1.218 59.127 58.100 -0.318 0.000 1.133 276 Y CB -0.772 37.437 38.460 -0.419 0.000 0.987 276 Y HN -0.041 nan 8.280 nan 0.000 0.502 277 A N 0.649 123.227 122.820 -0.403 0.000 1.908 277 A HA -0.218 4.102 4.320 0.000 0.000 0.218 277 A C 2.275 179.680 177.584 -0.299 0.000 1.181 277 A CA 2.168 53.943 52.037 -0.436 0.000 0.627 277 A CB -0.730 18.107 19.000 -0.272 0.000 0.818 277 A HN 0.513 nan 8.150 nan 0.000 0.445 278 M N -0.708 118.783 119.600 -0.181 0.000 2.099 278 M HA -0.091 4.389 4.480 0.000 0.000 0.262 278 M C 1.959 178.188 176.300 -0.120 0.000 1.067 278 M CA 1.261 56.494 55.300 -0.111 0.000 1.124 278 M CB -1.282 31.291 32.600 -0.046 0.000 1.353 278 M HN 0.397 nan 8.290 nan 0.000 0.410 279 E N 0.023 120.137 120.200 -0.145 0.000 2.204 279 E HA -0.119 4.231 4.350 0.000 0.000 0.195 279 E C 1.698 178.174 176.600 -0.206 0.000 0.990 279 E CA 1.785 58.107 56.400 -0.130 0.000 0.821 279 E CB -0.177 29.424 29.700 -0.166 0.000 0.750 279 E HN 0.608 nan 8.360 nan 0.000 0.477 280 T N -2.416 111.927 114.554 -0.353 0.000 3.092 280 T HA 0.181 4.531 4.350 0.000 0.000 0.258 280 T C 0.528 175.105 174.700 -0.205 0.000 1.031 280 T CA -0.357 61.563 62.100 -0.300 0.000 0.925 280 T CB 0.060 68.639 68.868 -0.481 0.000 1.036 280 T HN -0.003 nan 8.240 nan 0.000 0.544 281 K N 0.166 120.463 120.400 -0.172 0.000 3.012 281 K HA -0.189 4.131 4.320 0.000 0.000 0.259 281 K C 0.166 176.685 176.600 -0.135 0.000 0.989 281 K CA 0.488 56.702 56.287 -0.121 0.000 0.728 281 K CB -2.524 29.931 32.500 -0.075 0.000 1.260 281 K HN 0.699 nan 8.250 nan 0.000 0.480 282 C N 1.964 121.144 119.300 -0.199 0.000 2.303 282 C HA 0.258 4.718 4.460 0.000 0.000 0.341 282 C C 0.901 175.801 174.990 -0.150 0.000 1.244 282 C CA -0.102 58.804 59.018 -0.187 0.000 1.765 282 C CB -0.084 27.491 27.740 -0.274 0.000 2.379 282 C HN 0.509 nan 8.230 nan 0.000 0.530 283 D N 2.338 122.677 120.400 -0.101 0.000 2.501 283 D HA 0.176 4.816 4.640 0.000 0.000 0.226 283 D C -0.310 175.955 176.300 -0.059 0.000 1.198 283 D CA -0.026 53.930 54.000 -0.073 0.000 0.830 283 D CB -0.041 40.729 40.800 -0.050 0.000 1.014 283 D HN 0.527 nan 8.370 nan 0.000 0.496 284 D N 0.752 121.110 120.400 -0.071 0.000 2.349 284 D HA 0.078 4.718 4.640 0.000 0.000 0.232 284 D C 1.589 177.855 176.300 -0.058 0.000 1.071 284 D CA -0.643 53.325 54.000 -0.052 0.000 0.832 284 D CB 2.143 42.914 40.800 -0.048 0.000 1.086 284 D HN -0.103 nan 8.370 nan 0.000 0.504 285 V N 4.450 124.340 119.914 -0.041 0.000 2.231 285 V HA -0.272 3.848 4.120 0.000 0.000 0.248 285 V C 2.546 178.619 176.094 -0.034 0.000 1.054 285 V CA 1.316 63.594 62.300 -0.037 0.000 1.015 285 V CB -0.818 30.994 31.823 -0.019 0.000 0.638 285 V HN 0.617 nan 8.190 nan 0.000 0.444 286 L N -0.679 120.530 121.223 -0.023 0.000 2.141 286 L HA -0.121 4.219 4.340 0.000 0.000 0.209 286 L C 2.522 179.377 176.870 -0.025 0.000 1.094 286 L CA 1.218 56.049 54.840 -0.016 0.000 0.763 286 L CB -0.611 41.443 42.059 -0.009 0.000 0.908 286 L HN 0.371 nan 8.230 nan 0.000 0.437 287 L N 0.118 121.319 121.223 -0.038 0.000 2.017 287 L HA -0.206 4.134 4.340 0.000 0.000 0.208 287 L C 2.360 179.193 176.870 -0.062 0.000 1.073 287 L CA 1.566 56.379 54.840 -0.046 0.000 0.745 287 L CB -0.502 41.523 42.059 -0.057 0.000 0.894 287 L HN 0.090 nan 8.230 nan 0.000 0.432 288 L N -0.688 120.481 121.223 -0.091 0.000 1.989 288 L HA -0.189 4.151 4.340 0.000 0.000 0.211 288 L C 2.376 179.200 176.870 -0.077 0.000 1.071 288 L CA 2.115 56.885 54.840 -0.117 0.000 0.749 288 L CB -1.010 40.954 42.059 -0.159 0.000 0.890 288 L HN 0.425 nan 8.230 nan 0.000 0.431 289 L N -0.166 121.025 121.223 -0.053 0.000 2.081 289 L HA -0.084 4.256 4.340 0.000 0.000 0.212 289 L C 2.182 179.050 176.870 -0.004 0.000 1.080 289 L CA 2.223 57.063 54.840 0.000 0.000 0.754 289 L CB -1.428 40.663 42.059 0.052 0.000 0.893 289 L HN 0.336 nan 8.230 nan 0.000 0.433 290 G N -1.243 107.544 108.800 -0.021 0.000 2.430 290 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 290 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 290 G C 1.466 176.316 174.900 -0.083 0.000 1.146 290 G CA 0.664 45.746 45.100 -0.030 0.000 0.793 290 G HN 0.403 nan 8.290 nan 0.000 0.537 291 M N -0.999 118.548 119.600 -0.088 0.000 2.288 291 M HA 0.129 4.609 4.480 0.000 0.000 0.266 291 M C 2.281 178.246 176.300 -0.558 0.000 1.072 291 M CA 0.733 55.933 55.300 -0.166 0.000 1.132 291 M CB -0.163 32.461 32.600 0.040 0.000 1.386 291 M HN 0.226 nan 8.290 nan 0.000 0.432 292 Y N 1.360 121.323 120.300 -0.561 0.000 2.184 292 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 292 Y C 1.997 177.501 175.900 -0.660 0.000 1.129 292 Y CA 1.294 58.915 58.100 -0.798 0.000 1.144 292 Y CB -0.364 37.668 38.460 -0.714 0.000 0.995 292 Y HN 0.050 nan 8.280 nan 0.000 0.513 293 L N 0.096 121.125 121.223 -0.323 0.000 2.447 293 L HA -0.229 4.111 4.340 0.000 0.000 0.225 293 L C 1.861 178.531 176.870 -0.332 0.000 1.148 293 L CA 1.273 55.988 54.840 -0.208 0.000 0.808 293 L CB -0.369 41.665 42.059 -0.040 0.000 0.928 293 L HN 0.332 nan 8.230 nan 0.000 0.448 294 E N -0.696 119.260 120.200 -0.406 0.000 2.299 294 E HA -0.081 4.269 4.350 0.000 0.000 0.193 294 E C 1.448 178.008 176.600 -0.067 0.000 0.998 294 E CA 0.527 56.815 56.400 -0.186 0.000 0.851 294 E CB 0.146 29.794 29.700 -0.087 0.000 0.795 294 E HN 0.428 nan 8.360 nan 0.000 0.492 295 F N 1.343 121.073 119.950 -0.366 0.000 2.797 295 F HA 0.028 4.555 4.527 0.000 0.000 0.302 295 F C 2.167 177.784 175.800 -0.306 0.000 1.130 295 F CA 0.261 57.855 58.000 -0.677 0.000 1.387 295 F CB -0.529 37.885 39.000 -0.977 0.000 1.107 295 F HN 0.045 nan 8.300 nan 0.000 0.577 296 Q N -0.580 119.101 119.800 -0.199 0.000 2.515 296 Q HA -0.081 4.259 4.340 0.000 0.000 0.212 296 Q C -0.759 175.252 176.000 0.018 0.000 0.970 296 Q CA 0.811 56.511 55.803 -0.172 0.000 0.941 296 Q CB -0.266 28.259 28.738 -0.356 0.000 0.998 296 Q HN 0.259 nan 8.270 nan 0.000 0.518 297 Y N 0.933 121.471 120.300 0.396 0.000 2.487 297 Y HA 0.287 4.837 4.550 0.000 0.000 0.337 297 Y C 0.261 176.326 175.900 0.275 0.000 1.076 297 Y CA -2.071 56.231 58.100 0.338 0.000 1.115 297 Y CB 1.493 40.098 38.460 0.242 0.000 1.235 297 Y HN 0.099 nan 8.280 nan 0.000 0.468 298 S N 1.829 117.659 115.700 0.217 0.000 2.784 298 S HA -0.126 4.344 4.470 0.000 0.000 0.322 298 S C 0.548 174.993 174.600 -0.257 0.000 1.234 298 S CA -0.208 57.852 58.200 -0.233 0.000 1.064 298 S CB -0.752 62.355 63.200 -0.155 0.000 0.787 298 S HN 0.680 nan 8.310 nan 0.000 0.506 299 F N 0.725 120.332 119.950 -0.572 0.000 2.780 299 F HA 0.231 4.758 4.527 0.000 0.000 0.299 299 F C 1.651 177.250 175.800 -0.335 0.000 1.146 299 F CA -0.322 57.369 58.000 -0.515 0.000 1.428 299 F CB -0.351 38.412 39.000 -0.395 0.000 1.115 299 F HN 0.438 nan 8.300 nan 0.000 0.583 300 E N 1.843 121.429 120.200 -1.024 0.000 1.993 300 E HA -0.093 4.257 4.350 0.000 0.000 0.198 300 E C 0.687 177.054 176.600 -0.388 0.000 0.999 300 E CA 1.220 57.144 56.400 -0.793 0.000 0.850 300 E CB -0.392 28.928 29.700 -0.633 0.000 0.796 300 E HN 0.438 nan 8.360 nan 0.000 0.482 301 M N 1.046 120.481 119.600 -0.275 0.000 2.208 301 M HA 0.183 4.663 4.480 0.000 0.000 0.352 301 M C -0.606 175.619 176.300 -0.124 0.000 1.137 301 M CA -0.381 54.819 55.300 -0.168 0.000 1.091 301 M CB 0.935 33.457 32.600 -0.131 0.000 1.309 301 M HN 0.136 nan 8.290 nan 0.000 0.408 302 C N 3.887 123.124 119.300 -0.105 0.000 2.441 302 C HA 0.490 4.950 4.460 0.000 0.000 0.318 302 C C 1.350 176.330 174.990 -0.016 0.000 1.222 302 C CA -0.738 58.255 59.018 -0.042 0.000 1.474 302 C CB 0.422 28.143 27.740 -0.031 0.000 2.125 302 C HN 1.040 nan 8.230 nan 0.000 0.479 303 L N 3.385 124.607 121.223 -0.002 0.000 1.955 303 L HA -0.137 4.203 4.340 0.000 0.000 0.213 303 L C 2.706 179.589 176.870 0.021 0.000 1.072 303 L CA 1.867 56.706 54.840 -0.003 0.000 0.755 303 L CB -0.659 41.395 42.059 -0.008 0.000 0.888 303 L HN 0.794 nan 8.230 nan 0.000 0.432 304 K N -0.431 119.998 120.400 0.049 0.000 2.127 304 K HA -0.230 4.090 4.320 0.000 0.000 0.208 304 K C 2.164 178.868 176.600 0.173 0.000 1.047 304 K CA 1.842 58.179 56.287 0.083 0.000 0.927 304 K CB -0.567 31.908 32.500 -0.042 0.000 0.716 304 K HN 0.434 nan 8.250 nan 0.000 0.450 305 C N 0.772 120.171 119.300 0.166 0.000 2.440 305 C HA -0.154 4.306 4.460 0.000 0.000 0.282 305 C C 2.651 177.622 174.990 -0.032 0.000 1.223 305 C CA 0.956 60.031 59.018 0.094 0.000 1.744 305 C CB -0.996 26.746 27.740 0.003 0.000 2.061 305 C HN 0.577 nan 8.230 nan 0.000 0.456 306 I N 0.048 120.588 120.570 -0.049 0.000 2.454 306 I HA -0.074 4.096 4.170 0.000 0.000 0.254 306 I C 2.130 178.193 176.117 -0.090 0.000 1.156 306 I CA 1.775 63.026 61.300 -0.081 0.000 1.433 306 I CB -0.819 37.143 38.000 -0.065 0.000 1.082 306 I HN 0.104 nan 8.210 nan 0.000 0.432 307 K N 2.239 122.606 120.400 -0.055 0.000 2.217 307 K HA -0.074 4.246 4.320 0.000 0.000 0.202 307 K C 0.454 177.008 176.600 -0.076 0.000 1.051 307 K CA 0.544 56.806 56.287 -0.043 0.000 0.952 307 K CB -0.126 32.372 32.500 -0.003 0.000 0.736 307 K HN 0.469 nan 8.250 nan 0.000 0.453 308 K N 1.442 121.752 120.400 -0.150 0.000 3.730 308 K HA -0.203 4.117 4.320 0.000 0.000 0.276 308 K C 0.433 177.047 176.600 0.024 0.000 0.904 308 K CA 1.032 57.102 56.287 -0.361 0.000 0.741 308 K CB -1.055 31.066 32.500 -0.632 0.000 1.542 308 K HN 0.558 nan 8.250 nan 0.000 0.446 309 E N -0.459 119.856 120.200 0.191 0.000 2.372 309 E HA 0.009 4.359 4.350 0.000 0.000 0.201 309 E C 0.110 176.858 176.600 0.246 0.000 0.938 309 E CA -0.125 56.384 56.400 0.181 0.000 0.944 309 E CB 0.368 30.130 29.700 0.104 0.000 0.937 309 E HN 0.188 nan 8.360 nan 0.000 0.495 310 Q N 0.817 120.827 119.800 0.350 0.000 2.490 310 Q HA 0.242 4.582 4.340 0.000 0.000 0.255 310 Q C -2.266 173.834 176.000 0.166 0.000 0.997 310 Q CA -2.091 53.861 55.803 0.249 0.000 0.709 310 Q CB 1.906 30.765 28.738 0.203 0.000 1.255 310 Q HN -0.007 nan 8.270 nan 0.000 0.486 311 P HA -0.145 nan 4.420 nan 0.000 0.217 311 P C 0.872 178.044 177.300 -0.212 0.000 1.148 311 P CA 1.294 63.971 63.100 -0.705 0.000 0.828 311 P CB 0.395 31.881 31.700 -0.357 0.000 0.783 312 S N -2.331 113.422 115.700 0.089 0.000 2.584 312 S HA -0.159 4.311 4.470 0.000 0.000 0.240 312 S C 1.507 176.405 174.600 0.497 0.000 0.975 312 S CA 1.242 59.618 58.200 0.293 0.000 0.949 312 S CB -0.846 62.469 63.200 0.192 0.000 0.761 312 S HN 0.445 nan 8.310 nan 0.000 0.536 313 H N -0.433 118.815 119.070 0.297 0.000 2.348 313 H HA 0.135 4.691 4.556 0.000 0.000 0.233 313 H C 1.503 177.061 175.328 0.384 0.000 0.889 313 H CA 0.061 56.387 56.048 0.463 0.000 1.034 313 H CB -0.218 29.791 29.762 0.412 0.000 1.393 313 H HN 0.365 nan 8.280 nan 0.000 0.422 314 Y N 0.389 120.847 120.300 0.263 0.000 2.578 314 Y HA 0.346 4.896 4.550 0.000 0.000 0.297 314 Y C 1.545 177.417 175.900 -0.047 0.000 1.176 314 Y CA 0.216 58.372 58.100 0.093 0.000 1.315 314 Y CB -0.133 38.415 38.460 0.146 0.000 1.031 314 Y HN 0.029 nan 8.280 nan 0.000 0.524 315 K N -0.409 119.856 120.400 -0.225 0.000 2.242 315 K HA 0.107 4.427 4.320 0.000 0.000 0.200 315 K C -0.893 175.380 176.600 -0.545 0.000 1.050 315 K CA 0.331 56.346 56.287 -0.454 0.000 0.981 315 K CB 0.194 32.169 32.500 -0.876 0.000 0.795 315 K HN 0.303 nan 8.250 nan 0.000 0.477 316 Y N -0.242 119.971 120.300 -0.145 0.000 2.646 316 Y HA 0.296 4.846 4.550 0.000 0.000 0.334 316 Y C 0.440 175.887 175.900 -0.755 0.000 1.004 316 Y CA -0.849 57.094 58.100 -0.261 0.000 1.301 316 Y CB 0.510 38.855 38.460 -0.192 0.000 1.093 316 Y HN 0.041 nan 8.280 nan 0.000 0.530 317 H N 1.731 120.440 119.070 -0.601 0.000 1.775 317 H HA 0.007 4.563 4.556 0.000 0.000 0.164 317 H C 1.608 176.642 175.328 -0.490 0.000 0.968 317 H CA 1.361 56.873 56.048 -0.894 0.000 1.007 317 H CB 0.242 29.628 29.762 -0.625 0.000 0.967 317 H HN 0.579 nan 8.280 nan 0.000 0.327 318 E N 1.856 121.984 120.200 -0.120 0.000 2.085 318 E HA -0.163 4.187 4.350 0.000 0.000 0.194 318 E C 2.181 178.531 176.600 -0.417 0.000 0.994 318 E CA 1.835 57.922 56.400 -0.520 0.000 0.801 318 E CB -0.163 29.150 29.700 -0.645 0.000 0.743 318 E HN 0.300 nan 8.360 nan 0.000 0.453 319 K N -0.039 120.189 120.400 -0.288 0.000 2.009 319 K HA -0.184 4.136 4.320 0.000 0.000 0.210 319 K C 1.691 178.076 176.600 -0.357 0.000 1.049 319 K CA 1.706 57.824 56.287 -0.282 0.000 0.929 319 K CB -0.198 32.175 32.500 -0.212 0.000 0.714 319 K HN 0.402 nan 8.250 nan 0.000 0.440 320 H N -1.112 117.774 119.070 -0.307 0.000 2.533 320 H HA -0.054 4.502 4.556 0.000 0.000 0.271 320 H C 1.258 176.389 175.328 -0.329 0.000 1.000 320 H CA 0.198 56.063 56.048 -0.304 0.000 1.149 320 H CB 0.233 29.740 29.762 -0.425 0.000 1.375 320 H HN 0.320 nan 8.280 nan 0.000 0.582 321 Y N 2.319 122.438 120.300 -0.301 0.000 2.070 321 Y HA -0.220 4.330 4.550 0.000 0.000 0.279 321 Y C 2.558 178.406 175.900 -0.087 0.000 1.134 321 Y CA 1.502 59.495 58.100 -0.179 0.000 1.113 321 Y CB -0.681 37.747 38.460 -0.054 0.000 0.981 321 Y HN 0.115 nan 8.280 nan 0.000 0.487 322 A N 0.568 123.127 122.820 -0.435 0.000 1.903 322 A HA -0.355 3.965 4.320 0.000 0.000 0.219 322 A C 2.307 179.732 177.584 -0.265 0.000 1.191 322 A CA 2.385 54.152 52.037 -0.450 0.000 0.638 322 A CB -1.488 17.388 19.000 -0.206 0.000 0.823 322 A HN 0.770 nan 8.150 nan 0.000 0.451 323 N N -0.534 118.088 118.700 -0.130 0.000 2.039 323 N HA -0.100 4.640 4.740 0.000 0.000 0.193 323 N C 1.991 177.544 175.510 0.072 0.000 1.044 323 N CA 1.202 54.270 53.050 0.029 0.000 0.847 323 N CB -0.261 38.318 38.487 0.154 0.000 1.030 323 N HN 0.409 nan 8.380 nan 0.000 0.422 324 A N 0.891 123.658 122.820 -0.088 0.000 1.948 324 A HA -0.152 4.168 4.320 0.000 0.000 0.220 324 A C 2.296 179.865 177.584 -0.024 0.000 1.177 324 A CA 1.921 53.848 52.037 -0.184 0.000 0.636 324 A CB -1.031 17.654 19.000 -0.524 0.000 0.815 324 A HN 0.532 nan 8.150 nan 0.000 0.449 325 A N 0.017 122.758 122.820 -0.131 0.000 1.908 325 A HA -0.100 4.220 4.320 0.000 0.000 0.218 325 A C 1.971 179.540 177.584 -0.024 0.000 1.181 325 A CA 1.784 53.748 52.037 -0.120 0.000 0.627 325 A CB -0.464 18.354 19.000 -0.304 0.000 0.818 325 A HN 0.466 nan 8.150 nan 0.000 0.445 326 I N -1.753 118.821 120.570 0.007 0.000 2.333 326 I HA -0.101 4.069 4.170 0.000 0.000 0.246 326 I C 2.296 178.455 176.117 0.070 0.000 1.106 326 I CA 0.835 62.157 61.300 0.036 0.000 1.411 326 I CB -1.806 36.222 38.000 0.048 0.000 1.082 326 I HN 0.409 nan 8.210 nan 0.000 0.420 327 F N 2.590 122.547 119.950 0.012 0.000 2.184 327 F HA -0.265 4.262 4.527 0.000 0.000 0.301 327 F C 2.456 178.251 175.800 -0.008 0.000 1.076 327 F CA 1.741 59.758 58.000 0.029 0.000 1.295 327 F CB -0.084 39.009 39.000 0.155 0.000 1.026 327 F HN 0.057 nan 8.300 nan 0.000 0.494 328 A N -0.723 122.173 122.820 0.126 0.000 2.019 328 A HA -0.168 4.152 4.320 0.000 0.000 0.219 328 A C 1.807 179.357 177.584 -0.056 0.000 1.164 328 A CA 1.857 53.916 52.037 0.037 0.000 0.644 328 A CB -0.643 18.375 19.000 0.031 0.000 0.805 328 A HN 0.451 nan 8.150 nan 0.000 0.449 329 D N -0.361 120.002 120.400 -0.061 0.000 2.349 329 D HA 0.126 4.766 4.640 0.000 0.000 0.214 329 D C 0.487 176.726 176.300 -0.101 0.000 1.063 329 D CA 0.173 54.138 54.000 -0.060 0.000 0.847 329 D CB 0.220 41.005 40.800 -0.025 0.000 0.933 329 D HN 0.273 nan 8.370 nan 0.000 0.513 330 S N 0.420 116.005 115.700 -0.191 0.000 2.606 330 S HA 0.102 4.572 4.470 0.000 0.000 0.257 330 S C 1.145 175.623 174.600 -0.204 0.000 1.327 330 S CA 0.104 58.168 58.200 -0.227 0.000 0.984 330 S CB 0.859 63.804 63.200 -0.424 0.000 0.941 330 S HN 0.017 nan 8.310 nan 0.000 0.576 331 K N 0.395 120.699 120.400 -0.160 0.000 2.477 331 K HA 0.330 4.650 4.320 0.000 0.000 0.208 331 K C -0.280 176.250 176.600 -0.117 0.000 1.117 331 K CA -0.063 56.155 56.287 -0.115 0.000 1.039 331 K CB 0.313 32.780 32.500 -0.055 0.000 0.937 331 K HN 0.202 nan 8.250 nan 0.000 0.570 332 N N 1.057 119.652 118.700 -0.174 0.000 2.497 332 N HA 0.088 4.828 4.740 0.000 0.000 0.284 332 N C 0.284 175.618 175.510 -0.293 0.000 1.459 332 N CA 0.043 53.000 53.050 -0.155 0.000 0.899 332 N CB 0.888 39.349 38.487 -0.045 0.000 1.316 332 N HN 0.187 nan 8.380 nan 0.000 0.500 333 Q N 0.685 120.264 119.800 -0.367 0.000 2.152 333 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 333 Q C 1.866 177.810 176.000 -0.094 0.000 0.985 333 Q CA 1.541 57.085 55.803 -0.432 0.000 0.863 333 Q CB 0.161 28.658 28.738 -0.402 0.000 0.904 333 Q HN 0.298 nan 8.270 nan 0.000 0.422 334 K N -0.159 120.191 120.400 -0.083 0.000 2.062 334 K HA -0.097 4.224 4.320 0.000 0.000 0.205 334 K C 2.013 178.573 176.600 -0.065 0.000 1.051 334 K CA 1.493 57.759 56.287 -0.036 0.000 0.941 334 K CB 0.124 32.612 32.500 -0.021 0.000 0.719 334 K HN 0.112 nan 8.250 nan 0.000 0.440 335 T N 1.600 116.097 114.554 -0.093 0.000 2.708 335 T HA -0.131 4.219 4.350 0.000 0.000 0.266 335 T C 1.800 176.358 174.700 -0.236 0.000 1.037 335 T CA 1.614 63.677 62.100 -0.062 0.000 1.146 335 T CB -0.217 68.676 68.868 0.043 0.000 0.865 335 T HN 0.182 nan 8.240 nan 0.000 0.435 336 I N 0.668 120.859 120.570 -0.633 0.000 2.335 336 I HA -0.180 3.990 4.170 0.000 0.000 0.251 336 I C 2.581 178.467 176.117 -0.384 0.000 1.129 336 I CA 0.767 61.418 61.300 -1.083 0.000 1.402 336 I CB -0.485 36.905 38.000 -1.018 0.000 1.069 336 I HN 0.329 nan 8.210 nan 0.000 0.424 337 C N -0.502 118.687 119.300 -0.186 0.000 2.486 337 C HA -0.079 4.381 4.460 0.000 0.000 0.279 337 C C 2.839 177.788 174.990 -0.068 0.000 1.302 337 C CA 0.279 59.229 59.018 -0.113 0.000 1.720 337 C CB -0.704 27.000 27.740 -0.060 0.000 2.030 337 C HN 0.485 nan 8.230 nan 0.000 0.490 338 Q N 0.799 120.578 119.800 -0.035 0.000 2.077 338 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 338 Q C 2.139 178.159 176.000 0.032 0.000 0.989 338 Q CA 1.680 57.486 55.803 0.005 0.000 0.853 338 Q CB -0.667 28.089 28.738 0.029 0.000 0.907 338 Q HN 0.723 nan 8.270 nan 0.000 0.418 339 Q N -1.005 118.845 119.800 0.084 0.000 2.167 339 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 339 Q C 1.811 177.857 176.000 0.077 0.000 0.970 339 Q CA 1.218 57.102 55.803 0.134 0.000 0.855 339 Q CB 0.033 28.958 28.738 0.312 0.000 0.911 339 Q HN 0.373 nan 8.270 nan 0.000 0.438 340 A N -0.155 122.683 122.820 0.029 0.000 1.873 340 A HA -0.133 4.187 4.320 0.000 0.000 0.215 340 A C 2.180 179.738 177.584 -0.043 0.000 1.186 340 A CA 1.533 53.557 52.037 -0.021 0.000 0.616 340 A CB -0.758 18.185 19.000 -0.096 0.000 0.823 340 A HN 0.273 nan 8.150 nan 0.000 0.442 341 V N 0.827 120.710 119.914 -0.052 0.000 2.255 341 V HA -0.276 3.844 4.120 0.000 0.000 0.247 341 V C 2.144 178.222 176.094 -0.027 0.000 1.051 341 V CA 2.239 64.506 62.300 -0.054 0.000 1.018 341 V CB -1.023 30.772 31.823 -0.047 0.000 0.641 341 V HN 0.492 nan 8.190 nan 0.000 0.445 342 D N 0.101 120.498 120.400 -0.005 0.000 2.239 342 D HA -0.174 4.466 4.640 0.000 0.000 0.202 342 D C 2.196 178.497 176.300 0.002 0.000 0.993 342 D CA 2.032 56.035 54.000 0.005 0.000 0.874 342 D CB -0.174 40.639 40.800 0.022 0.000 0.922 342 D HN 0.498 nan 8.370 nan 0.000 0.464 343 T N 0.100 114.654 114.554 0.000 0.000 2.851 343 T HA -0.053 4.297 4.350 0.000 0.000 0.262 343 T C 2.298 176.989 174.700 -0.015 0.000 1.043 343 T CA 0.706 62.805 62.100 -0.001 0.000 1.140 343 T CB -0.083 68.787 68.868 0.004 0.000 0.872 343 T HN 0.019 nan 8.240 nan 0.000 0.446 344 V N 1.565 121.461 119.914 -0.031 0.000 2.515 344 V HA -0.064 4.056 4.120 0.000 0.000 0.250 344 V C 2.433 178.509 176.094 -0.030 0.000 1.058 344 V CA 1.245 63.520 62.300 -0.042 0.000 1.064 344 V CB -0.890 30.891 31.823 -0.070 0.000 0.675 344 V HN 0.389 nan 8.190 nan 0.000 0.461 345 L N 0.174 121.384 121.223 -0.022 0.000 2.056 345 L HA -0.102 4.238 4.340 0.000 0.000 0.207 345 L C 2.779 179.645 176.870 -0.008 0.000 1.078 345 L CA 1.461 56.293 54.840 -0.013 0.000 0.749 345 L CB -0.680 41.375 42.059 -0.007 0.000 0.901 345 L HN 0.361 nan 8.230 nan 0.000 0.433 346 A N 0.225 123.041 122.820 -0.006 0.000 1.858 346 A HA -0.267 4.053 4.320 0.000 0.000 0.216 346 A C 2.259 179.841 177.584 -0.004 0.000 1.190 346 A CA 2.016 54.051 52.037 -0.002 0.000 0.617 346 A CB -0.480 18.520 19.000 0.000 0.000 0.827 346 A HN 0.239 nan 8.150 nan 0.000 0.443 347 K N 0.130 120.526 120.400 -0.007 0.000 2.160 347 K HA -0.165 4.155 4.320 0.000 0.000 0.206 347 K C 1.859 178.454 176.600 -0.008 0.000 1.047 347 K CA 1.798 58.080 56.287 -0.008 0.000 0.930 347 K CB -0.131 32.362 32.500 -0.012 0.000 0.720 347 K HN 0.318 nan 8.250 nan 0.000 0.450 348 K N 0.175 120.569 120.400 -0.010 0.000 2.025 348 K HA -0.104 4.216 4.320 0.000 0.000 0.207 348 K C 2.230 178.828 176.600 -0.002 0.000 1.049 348 K CA 1.272 57.555 56.287 -0.008 0.000 0.933 348 K CB -0.351 32.143 32.500 -0.010 0.000 0.714 348 K HN 0.092 nan 8.250 nan 0.000 0.438 349 R N 1.446 121.945 120.500 -0.002 0.000 2.094 349 R HA -0.114 4.226 4.340 0.000 0.000 0.239 349 R C 2.158 178.458 176.300 0.001 0.000 1.137 349 R CA 1.584 57.685 56.100 0.001 0.000 0.943 349 R CB -0.947 29.353 30.300 0.001 0.000 0.850 349 R HN -0.037 nan 8.270 nan 0.000 0.433 350 V N 1.469 121.383 119.914 -0.000 0.000 2.252 350 V HA -0.296 3.825 4.120 0.000 0.000 0.249 350 V C 1.885 177.980 176.094 0.001 0.000 1.056 350 V CA 2.410 64.710 62.300 0.000 0.000 1.022 350 V CB -0.603 31.220 31.823 -0.000 0.000 0.641 350 V HN 0.431 nan 8.190 nan 0.000 0.445 351 D N 0.448 120.849 120.400 0.000 0.000 2.178 351 D HA -0.122 4.518 4.640 0.000 0.000 0.201 351 D C 2.290 178.594 176.300 0.007 0.000 0.980 351 D CA 1.778 55.779 54.000 0.001 0.000 0.842 351 D CB -0.115 40.683 40.800 -0.003 0.000 0.948 351 D HN 0.633 nan 8.370 nan 0.000 0.472 352 S N -0.209 115.496 115.700 0.008 0.000 2.555 352 S HA -0.003 4.467 4.470 0.000 0.000 0.230 352 S C 1.756 176.360 174.600 0.007 0.000 0.978 352 S CA 0.290 58.498 58.200 0.014 0.000 0.934 352 S CB -0.115 63.092 63.200 0.011 0.000 0.766 352 S HN 0.236 nan 8.310 nan 0.000 0.533 353 L N -0.565 120.660 121.223 0.003 0.000 2.858 353 L HA 0.368 4.708 4.340 0.000 0.000 0.251 353 L C 1.947 178.816 176.870 -0.000 0.000 1.149 353 L CA 0.083 54.923 54.840 -0.000 0.000 0.955 353 L CB 0.156 42.214 42.059 -0.002 0.000 1.289 353 L HN 0.268 nan 8.230 nan 0.000 0.542 354 Q N -0.583 119.218 119.800 0.002 0.000 2.210 354 Q HA 0.308 4.648 4.340 0.000 0.000 0.252 354 Q C 0.159 176.162 176.000 0.004 0.000 0.811 354 Q CA -0.058 55.746 55.803 0.002 0.000 0.953 354 Q CB 1.523 30.262 28.738 0.002 0.000 1.136 354 Q HN 0.305 nan 8.270 nan 0.000 0.491 355 L N 2.525 123.752 121.223 0.006 0.000 2.312 355 L HA 0.250 4.590 4.340 0.000 0.000 0.281 355 L C 0.782 177.660 176.870 0.014 0.000 1.070 355 L CA -0.526 54.319 54.840 0.007 0.000 0.805 355 L CB 1.210 43.271 42.059 0.004 0.000 1.174 355 L HN 0.098 nan 8.230 nan 0.000 0.434 356 T N 0.009 114.571 114.554 0.013 0.000 2.855 356 T HA 0.066 4.416 4.350 0.000 0.000 0.314 356 T C 1.318 176.042 174.700 0.039 0.000 1.077 356 T CA -0.206 61.906 62.100 0.020 0.000 1.095 356 T CB 0.790 69.669 68.868 0.018 0.000 0.987 356 T HN 0.577 nan 8.240 nan 0.000 0.546 357 R N 0.585 121.121 120.500 0.060 0.000 2.081 357 R HA -0.098 4.242 4.340 0.000 0.000 0.235 357 R C 2.400 178.763 176.300 0.105 0.000 1.131 357 R CA 1.906 58.088 56.100 0.137 0.000 0.960 357 R CB -0.461 29.908 30.300 0.115 0.000 0.856 357 R HN 0.902 nan 8.270 nan 0.000 0.436 358 E N 0.644 120.869 120.200 0.043 0.000 2.338 358 E HA -0.175 4.175 4.350 0.000 0.000 0.197 358 E C 1.695 178.255 176.600 -0.068 0.000 1.007 358 E CA 0.761 57.147 56.400 -0.023 0.000 0.849 358 E CB 0.240 29.944 29.700 0.006 0.000 0.774 358 E HN 0.387 nan 8.360 nan 0.000 0.506 359 Q N -0.543 119.234 119.800 -0.039 0.000 2.123 359 Q HA -0.041 4.299 4.340 0.000 0.000 0.196 359 Q C 2.191 178.131 176.000 -0.100 0.000 0.958 359 Q CA 0.997 56.770 55.803 -0.050 0.000 0.841 359 Q CB 0.061 28.789 28.738 -0.018 0.000 0.915 359 Q HN 0.385 nan 8.270 nan 0.000 0.455 360 M N 0.513 120.052 119.600 -0.102 0.000 2.086 360 M HA -0.187 4.293 4.480 0.000 0.000 0.261 360 M C 2.271 178.340 176.300 -0.386 0.000 1.067 360 M CA 1.343 56.538 55.300 -0.176 0.000 1.116 360 M CB -0.384 32.163 32.600 -0.088 0.000 1.348 360 M HN 0.250 nan 8.290 nan 0.000 0.407 361 L N -0.120 120.784 121.223 -0.530 0.000 2.013 361 L HA -0.259 4.081 4.340 0.000 0.000 0.212 361 L C 2.477 178.951 176.870 -0.659 0.000 1.073 361 L CA 1.716 56.095 54.840 -0.768 0.000 0.753 361 L CB -0.531 41.101 42.059 -0.711 0.000 0.890 361 L HN 0.352 nan 8.230 nan 0.000 0.432 362 T N 0.052 114.359 114.554 -0.413 0.000 2.580 362 T HA -0.229 4.121 4.350 0.000 0.000 0.265 362 T C 1.582 176.216 174.700 -0.109 0.000 1.063 362 T CA 1.932 63.905 62.100 -0.212 0.000 1.170 362 T CB -0.376 68.448 68.868 -0.074 0.000 0.863 362 T HN 0.365 nan 8.240 nan 0.000 0.418 363 N N 0.549 119.187 118.700 -0.104 0.000 2.133 363 N HA -0.150 4.590 4.740 0.000 0.000 0.193 363 N C 1.890 177.374 175.510 -0.043 0.000 1.012 363 N CA 1.240 54.257 53.050 -0.055 0.000 0.871 363 N CB -0.376 38.072 38.487 -0.066 0.000 1.011 363 N HN 0.216 nan 8.380 nan 0.000 0.435 364 R N 0.335 120.767 120.500 -0.114 0.000 2.062 364 R HA 0.030 4.370 4.340 0.000 0.000 0.231 364 R C 1.811 178.198 176.300 0.145 0.000 1.136 364 R CA 1.131 57.203 56.100 -0.048 0.000 0.948 364 R CB -0.985 29.215 30.300 -0.168 0.000 0.845 364 R HN 0.093 nan 8.270 nan 0.000 0.430 365 F N 1.402 121.319 119.950 -0.055 0.000 2.192 365 F HA -0.181 4.346 4.527 0.000 0.000 0.301 365 F C 2.044 177.837 175.800 -0.012 0.000 1.079 365 F CA 0.960 58.950 58.000 -0.017 0.000 1.303 365 F CB -1.013 38.007 39.000 0.034 0.000 1.024 365 F HN 0.171 nan 8.300 nan 0.000 0.494 366 N N 0.550 119.363 118.700 0.189 0.000 2.062 366 N HA -0.159 4.581 4.740 0.000 0.000 0.191 366 N C 1.474 177.032 175.510 0.079 0.000 1.042 366 N CA 1.547 54.666 53.050 0.115 0.000 0.845 366 N CB -0.523 38.014 38.487 0.082 0.000 1.024 366 N HN 0.194 nan 8.380 nan 0.000 0.424 367 D N 0.932 121.368 120.400 0.060 0.000 2.265 367 D HA -0.104 4.536 4.640 0.000 0.000 0.208 367 D C 1.988 178.304 176.300 0.028 0.000 0.977 367 D CA 0.377 54.401 54.000 0.039 0.000 0.871 367 D CB -0.015 40.798 40.800 0.022 0.000 0.925 367 D HN 0.308 nan 8.370 nan 0.000 0.485 368 L N -0.081 121.163 121.223 0.035 0.000 2.162 368 L HA -0.004 4.336 4.340 0.000 0.000 0.205 368 L C 2.402 179.236 176.870 -0.059 0.000 1.086 368 L CA 0.331 55.163 54.840 -0.013 0.000 0.778 368 L CB -0.104 41.951 42.059 -0.006 0.000 0.928 368 L HN 0.010 nan 8.230 nan 0.000 0.446 369 L N -0.573 120.630 121.223 -0.033 0.000 2.217 369 L HA -0.174 4.166 4.340 0.000 0.000 0.211 369 L C 2.034 178.949 176.870 0.074 0.000 1.107 369 L CA 0.657 55.478 54.840 -0.032 0.000 0.783 369 L CB -0.440 41.632 42.059 0.023 0.000 0.919 369 L HN 0.252 nan 8.230 nan 0.000 0.442 370 D N 0.126 120.562 120.400 0.059 0.000 2.084 370 D HA -0.189 4.451 4.640 0.000 0.000 0.196 370 D C 2.190 178.514 176.300 0.040 0.000 0.985 370 D CA 1.035 55.077 54.000 0.069 0.000 0.826 370 D CB -0.116 40.716 40.800 0.054 0.000 0.978 370 D HN 0.111 nan 8.370 nan 0.000 0.456 371 R N -0.054 120.442 120.500 -0.006 0.000 2.200 371 R HA -0.062 4.278 4.340 0.000 0.000 0.234 371 R C 2.093 178.321 176.300 -0.120 0.000 1.127 371 R CA 0.889 56.956 56.100 -0.055 0.000 0.989 371 R CB -0.055 30.202 30.300 -0.072 0.000 0.869 371 R HN 0.194 nan 8.270 nan 0.000 0.459 372 M N -0.313 119.234 119.600 -0.088 0.000 2.388 372 M HA -0.071 4.409 4.480 0.000 0.000 0.265 372 M C 1.186 177.600 176.300 0.190 0.000 1.088 372 M CA 0.959 56.200 55.300 -0.098 0.000 1.134 372 M CB 0.166 32.714 32.600 -0.087 0.000 1.384 372 M HN 0.018 nan 8.290 nan 0.000 0.447 373 D N 0.672 121.214 120.400 0.236 0.000 2.178 373 D HA -0.096 4.544 4.640 0.000 0.000 0.202 373 D C 1.875 178.242 176.300 0.111 0.000 0.974 373 D CA 1.182 55.320 54.000 0.230 0.000 0.841 373 D CB 0.186 41.090 40.800 0.173 0.000 0.953 373 D HN 0.276 nan 8.370 nan 0.000 0.478 374 I N 0.216 120.814 120.570 0.046 0.000 2.429 374 I HA -0.074 4.096 4.170 0.000 0.000 0.247 374 I C 2.489 178.580 176.117 -0.043 0.000 1.099 374 I CA 0.469 61.785 61.300 0.028 0.000 1.422 374 I CB -0.930 37.090 38.000 0.035 0.000 1.112 374 I HN 0.000 nan 8.210 nan 0.000 0.430 375 M N 0.494 119.976 119.600 -0.196 0.000 2.163 375 M HA -0.236 4.244 4.480 0.000 0.000 0.258 375 M C 1.561 177.658 176.300 -0.338 0.000 1.071 375 M CA 2.253 57.300 55.300 -0.422 0.000 1.093 375 M CB -0.462 31.561 32.600 -0.962 0.000 1.285 375 M HN 0.048 nan 8.290 nan 0.000 0.420 376 F N -0.003 119.963 119.950 0.026 0.000 2.664 376 F HA 0.298 4.825 4.527 0.000 0.000 0.301 376 F C 1.335 177.155 175.800 0.035 0.000 1.126 376 F CA -0.549 57.482 58.000 0.052 0.000 1.373 376 F CB -1.369 37.710 39.000 0.132 0.000 1.042 376 F HN -0.040 nan 8.300 nan 0.000 0.535 377 G N -0.192 108.690 108.800 0.136 0.000 2.522 377 G HA2 0.325 4.285 3.960 0.000 0.000 0.304 377 G HA3 0.325 4.285 3.960 0.000 0.000 0.304 377 G C 0.921 175.857 174.900 0.060 0.000 1.210 377 G CA 0.055 45.203 45.100 0.081 0.000 0.960 377 G HN 0.206 nan 8.290 nan 0.000 0.497 378 S N -0.943 114.776 115.700 0.033 0.000 2.365 378 S HA -0.230 4.240 4.470 0.000 0.000 0.225 378 S C 2.117 176.729 174.600 0.020 0.000 1.039 378 S CA 2.149 60.361 58.200 0.019 0.000 1.033 378 S CB -0.816 62.385 63.200 0.001 0.000 0.887 378 S HN 0.739 nan 8.310 nan 0.000 0.447 379 T N 1.899 116.465 114.554 0.019 0.000 3.163 379 T HA 0.287 4.637 4.350 0.000 0.000 0.260 379 T C 0.794 175.516 174.700 0.036 0.000 1.156 379 T CA 0.417 62.526 62.100 0.015 0.000 1.072 379 T CB -1.209 67.664 68.868 0.008 0.000 0.937 379 T HN 0.571 nan 8.240 nan 0.000 0.528 380 G N -0.097 108.728 108.800 0.041 0.000 2.636 380 G HA2 0.374 4.334 3.960 0.000 0.000 0.246 380 G HA3 0.374 4.334 3.960 0.000 0.000 0.246 380 G C 0.307 175.236 174.900 0.048 0.000 1.216 380 G CA -0.148 44.974 45.100 0.036 0.000 0.854 380 G HN 0.290 nan 8.290 nan 0.000 0.572 381 S N -0.883 114.844 115.700 0.046 0.000 2.952 381 S HA 0.570 5.040 4.470 0.000 0.000 0.251 381 S C 0.287 174.958 174.600 0.117 0.000 1.021 381 S CA 0.344 58.587 58.200 0.072 0.000 1.067 381 S CB -0.375 62.862 63.200 0.063 0.000 1.002 381 S HN 1.163 nan 8.310 nan 0.000 0.574 382 A N 1.064 123.968 122.820 0.140 0.000 2.355 382 A HA 0.615 4.935 4.320 0.000 0.000 0.317 382 A C -0.951 176.888 177.584 0.424 0.000 1.094 382 A CA -0.560 51.651 52.037 0.291 0.000 0.764 382 A CB 1.053 20.119 19.000 0.110 0.000 1.230 382 A HN 0.353 nan 8.150 nan 0.000 0.448 383 D N 2.893 123.573 120.400 0.466 0.000 2.411 383 D HA 0.114 4.754 4.640 0.000 0.000 0.225 383 D C 1.096 177.702 176.300 0.509 0.000 1.156 383 D CA -0.324 53.896 54.000 0.367 0.000 0.874 383 D CB 0.736 41.638 40.800 0.169 0.000 1.034 383 D HN 0.433 nan 8.370 nan 0.000 0.502 384 I N 4.149 124.938 120.570 0.365 0.000 2.290 384 I HA -0.257 3.913 4.170 0.000 0.000 0.253 384 I C 1.831 178.133 176.117 0.308 0.000 1.112 384 I CA 1.700 63.027 61.300 0.045 0.000 1.377 384 I CB -0.044 37.863 38.000 -0.156 0.000 1.060 384 I HN 0.536 nan 8.210 nan 0.000 0.428 385 E N 0.061 120.477 120.200 0.360 0.000 2.106 385 E HA -0.229 4.121 4.350 0.000 0.000 0.192 385 E C 2.029 178.759 176.600 0.216 0.000 0.984 385 E CA 1.152 57.791 56.400 0.398 0.000 0.806 385 E CB -0.071 29.791 29.700 0.271 0.000 0.750 385 E HN 0.654 nan 8.360 nan 0.000 0.458 386 E N -0.439 119.864 120.200 0.171 0.000 2.072 386 E HA -0.189 4.161 4.350 0.000 0.000 0.191 386 E C 1.755 178.489 176.600 0.223 0.000 0.985 386 E CA 1.217 57.662 56.400 0.075 0.000 0.801 386 E CB -0.138 29.461 29.700 -0.167 0.000 0.750 386 E HN 0.396 nan 8.360 nan 0.000 0.452 387 W N 0.334 121.740 121.300 0.177 0.000 2.381 387 W HA -0.073 4.587 4.660 0.000 0.000 0.301 387 W C 2.238 178.764 176.519 0.011 0.000 1.205 387 W CA 0.428 57.861 57.345 0.148 0.000 1.285 387 W CB -0.352 29.246 29.460 0.230 0.000 1.133 387 W HN 0.041 nan 8.180 nan 0.000 0.521 388 M N 0.191 119.828 119.600 0.062 0.000 2.346 388 M HA -0.127 4.353 4.480 0.000 0.000 0.263 388 M C 1.989 178.240 176.300 -0.082 0.000 1.064 388 M CA 1.634 56.782 55.300 -0.252 0.000 1.083 388 M CB -1.772 30.271 32.600 -0.929 0.000 1.399 388 M HN 0.129 nan 8.290 nan 0.000 0.435 389 A N -0.176 122.669 122.820 0.041 0.000 1.872 389 A HA 0.075 4.395 4.320 0.000 0.000 0.214 389 A C 2.403 180.063 177.584 0.125 0.000 1.187 389 A CA 1.655 53.754 52.037 0.102 0.000 0.614 389 A CB -1.389 17.758 19.000 0.244 0.000 0.826 389 A HN 0.463 nan 8.150 nan 0.000 0.442 390 G N -0.279 108.580 108.800 0.098 0.000 2.469 390 G HA2 -0.188 3.773 3.960 0.000 0.000 0.220 390 G HA3 -0.188 3.773 3.960 0.000 0.000 0.220 390 G C 1.512 176.536 174.900 0.206 0.000 1.136 390 G CA 1.431 46.568 45.100 0.063 0.000 0.759 390 G HN 0.311 nan 8.290 nan 0.000 0.562 391 V N 1.545 121.577 119.914 0.197 0.000 2.237 391 V HA -0.145 3.975 4.120 0.000 0.000 0.245 391 V C 3.354 179.639 176.094 0.317 0.000 1.046 391 V CA 2.160 64.611 62.300 0.252 0.000 1.007 391 V CB -1.078 30.844 31.823 0.165 0.000 0.638 391 V HN 0.487 nan 8.190 nan 0.000 0.445 392 A N -1.242 121.716 122.820 0.229 0.000 1.948 392 A HA -0.322 3.998 4.320 0.000 0.000 0.220 392 A C 1.944 179.628 177.584 0.166 0.000 1.177 392 A CA 2.355 54.433 52.037 0.068 0.000 0.636 392 A CB -0.965 17.878 19.000 -0.262 0.000 0.815 392 A HN 0.766 nan 8.150 nan 0.000 0.449 393 W N 0.318 121.632 121.300 0.024 0.000 2.380 393 W HA -0.113 4.547 4.660 0.000 0.000 0.317 393 W C 1.845 178.390 176.519 0.043 0.000 1.196 393 W CA 1.823 59.172 57.345 0.008 0.000 1.307 393 W CB -0.387 29.042 29.460 -0.051 0.000 1.157 393 W HN 0.229 nan 8.180 nan 0.000 0.483 394 L N -0.120 121.431 121.223 0.547 0.000 2.189 394 L HA -0.289 4.051 4.340 0.000 0.000 0.214 394 L C 2.503 179.435 176.870 0.103 0.000 1.097 394 L CA 1.369 56.424 54.840 0.359 0.000 0.764 394 L CB -1.011 41.263 42.059 0.359 0.000 0.900 394 L HN 0.221 nan 8.230 nan 0.000 0.436 395 H N -1.187 117.927 119.070 0.073 0.000 2.556 395 H HA -0.011 4.545 4.556 0.000 0.000 0.268 395 H C 1.488 176.786 175.328 -0.049 0.000 0.996 395 H CA 0.668 56.744 56.048 0.046 0.000 1.157 395 H CB 0.365 30.241 29.762 0.190 0.000 1.355 395 H HN 0.392 nan 8.280 nan 0.000 0.597 396 C N 0.012 119.261 119.300 -0.086 0.000 3.038 396 C HA 0.113 4.573 4.460 0.000 0.000 0.279 396 C C 2.237 177.038 174.990 -0.315 0.000 1.276 396 C CA -0.400 58.527 59.018 -0.153 0.000 1.697 396 C CB -0.548 27.080 27.740 -0.186 0.000 2.032 396 C HN 0.398 nan 8.230 nan 0.000 0.636 397 L N 0.013 120.991 121.223 -0.407 0.000 2.591 397 L HA 0.440 4.780 4.340 0.000 0.000 0.228 397 L C -0.290 176.381 176.870 -0.332 0.000 1.133 397 L CA 1.360 55.953 54.840 -0.412 0.000 0.880 397 L CB -0.046 41.809 42.059 -0.340 0.000 1.033 397 L HN 0.153 nan 8.230 nan 0.000 0.450 398 L N -0.870 120.180 121.223 -0.288 0.000 2.703 398 L HA 0.442 4.782 4.340 0.000 0.000 0.257 398 L C -2.594 174.126 176.870 -0.250 0.000 0.923 398 L CA -1.017 53.647 54.840 -0.293 0.000 0.936 398 L CB 1.525 43.398 42.059 -0.310 0.000 1.482 398 L HN -0.224 nan 8.230 nan 0.000 0.432 399 P HA 0.280 nan 4.420 nan 0.000 0.271 399 P C -0.684 176.519 177.300 -0.162 0.000 1.216 399 P CA -0.057 62.954 63.100 -0.148 0.000 0.776 399 P CB 0.338 31.977 31.700 -0.101 0.000 0.881 400 K N 0.616 120.921 120.400 -0.158 0.000 2.975 400 K HA -0.270 4.050 4.320 0.000 0.000 0.257 400 K C 0.968 177.450 176.600 -0.196 0.000 1.005 400 K CA 0.316 56.523 56.287 -0.134 0.000 0.738 400 K CB -1.493 30.980 32.500 -0.045 0.000 1.236 400 K HN 0.370 nan 8.250 nan 0.000 0.483 401 M N 2.140 121.515 119.600 -0.375 0.000 2.108 401 M HA -0.234 4.246 4.480 0.000 0.000 0.257 401 M C 1.826 178.028 176.300 -0.164 0.000 1.071 401 M CA 2.564 57.690 55.300 -0.290 0.000 1.093 401 M CB -0.256 32.096 32.600 -0.413 0.000 1.345 401 M HN 0.387 nan 8.290 nan 0.000 0.403 402 D N -1.750 118.498 120.400 -0.254 0.000 2.221 402 D HA -0.142 4.498 4.640 0.000 0.000 0.204 402 D C 1.507 177.814 176.300 0.012 0.000 0.982 402 D CA 1.728 55.652 54.000 -0.127 0.000 0.857 402 D CB -0.369 40.180 40.800 -0.417 0.000 0.934 402 D HN 0.464 nan 8.370 nan 0.000 0.475 403 S N -0.125 115.583 115.700 0.013 0.000 2.404 403 S HA -0.008 4.462 4.470 0.000 0.000 0.223 403 S C 2.327 177.054 174.600 0.212 0.000 1.040 403 S CA 0.252 58.527 58.200 0.124 0.000 0.957 403 S CB 0.050 63.300 63.200 0.085 0.000 0.826 403 S HN 0.143 nan 8.310 nan 0.000 0.491 404 V N 2.110 122.120 119.914 0.160 0.000 2.324 404 V HA -0.183 3.937 4.120 0.000 0.000 0.250 404 V C 2.279 178.572 176.094 0.330 0.000 1.060 404 V CA 1.687 64.150 62.300 0.273 0.000 1.042 404 V CB -0.783 31.147 31.823 0.178 0.000 0.650 404 V HN 0.347 nan 8.190 nan 0.000 0.450 405 V N -1.249 118.799 119.914 0.224 0.000 2.515 405 V HA -0.259 3.861 4.120 0.000 0.000 0.250 405 V C 2.120 178.369 176.094 0.260 0.000 1.058 405 V CA 2.201 64.635 62.300 0.222 0.000 1.064 405 V CB -0.847 31.085 31.823 0.181 0.000 0.675 405 V HN 0.657 nan 8.190 nan 0.000 0.461 406 Y N 1.467 121.835 120.300 0.113 0.000 2.220 406 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 406 Y C 2.291 178.223 175.900 0.052 0.000 1.129 406 Y CA 1.693 59.828 58.100 0.058 0.000 1.161 406 Y CB -0.315 38.157 38.460 0.021 0.000 0.997 406 Y HN 0.279 nan 8.280 nan 0.000 0.522 407 D N -0.193 120.284 120.400 0.129 0.000 2.123 407 D HA -0.227 4.413 4.640 0.000 0.000 0.196 407 D C 1.984 178.327 176.300 0.071 0.000 0.992 407 D CA 1.562 55.632 54.000 0.116 0.000 0.833 407 D CB -0.744 40.283 40.800 0.378 0.000 0.954 407 D HN 0.436 nan 8.370 nan 0.000 0.455 408 F N 0.984 120.808 119.950 -0.210 0.000 2.146 408 F HA -0.056 4.472 4.527 0.000 0.000 0.298 408 F C 2.080 177.580 175.800 -0.500 0.000 1.096 408 F CA 0.920 58.392 58.000 -0.881 0.000 1.275 408 F CB -0.263 38.031 39.000 -1.177 0.000 1.008 408 F HN -0.108 nan 8.300 nan 0.000 0.480 409 L N -0.057 120.960 121.223 -0.342 0.000 2.083 409 L HA -0.218 4.122 4.340 0.000 0.000 0.209 409 L C 2.314 178.901 176.870 -0.472 0.000 1.083 409 L CA 1.305 55.938 54.840 -0.345 0.000 0.752 409 L CB -0.497 41.498 42.059 -0.107 0.000 0.899 409 L HN 0.052 nan 8.230 nan 0.000 0.433 410 K N -0.833 119.215 120.400 -0.586 0.000 2.155 410 K HA -0.121 4.199 4.320 0.000 0.000 0.203 410 K C 2.105 178.378 176.600 -0.545 0.000 1.052 410 K CA 0.920 56.805 56.287 -0.671 0.000 0.948 410 K CB -0.708 31.300 32.500 -0.820 0.000 0.728 410 K HN 0.325 nan 8.250 nan 0.000 0.448 411 C N 0.192 119.230 119.300 -0.436 0.000 2.476 411 C HA -0.031 4.429 4.460 0.000 0.000 0.278 411 C C 2.299 177.075 174.990 -0.357 0.000 1.274 411 C CA 0.548 59.400 59.018 -0.278 0.000 1.713 411 C CB -0.621 27.038 27.740 -0.134 0.000 2.039 411 C HN 0.398 nan 8.230 nan 0.000 0.484 412 M N 0.750 119.973 119.600 -0.629 0.000 2.117 412 M HA -0.066 4.414 4.480 0.000 0.000 0.262 412 M C 2.150 178.219 176.300 -0.385 0.000 1.065 412 M CA 1.428 56.373 55.300 -0.592 0.000 1.114 412 M CB -1.725 30.471 32.600 -0.674 0.000 1.361 412 M HN 0.315 nan 8.290 nan 0.000 0.408 413 V N -0.707 119.092 119.914 -0.191 0.000 2.270 413 V HA -0.264 3.856 4.120 0.000 0.000 0.245 413 V C 2.365 178.494 176.094 0.058 0.000 1.043 413 V CA 1.550 63.846 62.300 -0.007 0.000 1.014 413 V CB -0.870 30.954 31.823 0.003 0.000 0.645 413 V HN 0.213 nan 8.190 nan 0.000 0.447 414 Y N 0.199 120.417 120.300 -0.137 0.000 2.114 414 Y HA -0.178 4.372 4.550 0.000 0.000 0.282 414 Y C 1.599 177.439 175.900 -0.100 0.000 1.165 414 Y CA 0.880 58.922 58.100 -0.097 0.000 1.148 414 Y CB -1.081 37.333 38.460 -0.078 0.000 0.972 414 Y HN 0.504 nan 8.280 nan 0.000 0.504 415 N N 0.369 119.090 118.700 0.036 0.000 2.608 415 N HA -0.179 4.561 4.740 0.000 0.000 0.273 415 N C -1.439 174.073 175.510 0.003 0.000 1.133 415 N CA -0.334 52.693 53.050 -0.038 0.000 0.726 415 N CB -0.694 37.730 38.487 -0.106 0.000 0.890 415 N HN -0.037 nan 8.380 nan 0.000 0.548 416 I N 2.440 123.037 120.570 0.045 0.000 2.331 416 I HA 0.316 4.486 4.170 0.000 0.000 0.292 416 I C -1.851 174.298 176.117 0.052 0.000 0.998 416 I CA -2.191 59.133 61.300 0.039 0.000 1.267 416 I CB 0.726 38.764 38.000 0.064 0.000 1.386 416 I HN 0.194 nan 8.210 nan 0.000 0.476 417 P HA 0.000 nan 4.420 nan 0.000 0.262 417 P C 0.195 177.523 177.300 0.048 0.000 1.182 417 P CA 0.343 63.465 63.100 0.036 0.000 0.761 417 P CB 0.288 31.995 31.700 0.012 0.000 0.795 418 K N 0.548 120.983 120.400 0.059 0.000 3.472 418 K HA -0.225 4.095 4.320 0.000 0.000 0.315 418 K C -0.075 176.578 176.600 0.087 0.000 1.320 418 K CA 1.193 57.511 56.287 0.052 0.000 0.962 418 K CB -0.930 31.583 32.500 0.021 0.000 1.251 418 K HN 0.537 nan 8.250 nan 0.000 0.443 419 K N 0.478 120.951 120.400 0.122 0.000 3.098 419 K HA 0.173 4.493 4.320 0.000 0.000 0.170 419 K C -0.292 176.430 176.600 0.204 0.000 1.106 419 K CA -0.271 56.113 56.287 0.162 0.000 0.864 419 K CB 0.668 33.243 32.500 0.126 0.000 1.047 419 K HN 0.218 nan 8.250 nan 0.000 0.609 420 R N -0.391 120.279 120.500 0.284 0.000 2.548 420 R HA 0.222 4.562 4.340 0.000 0.000 0.449 420 R C -0.915 175.582 176.300 0.330 0.000 0.928 420 R CA -0.613 55.637 56.100 0.250 0.000 1.107 420 R CB 0.095 30.494 30.300 0.165 0.000 1.557 420 R HN 0.013 nan 8.270 nan 0.000 0.584 421 Y N 0.090 120.611 120.300 0.367 0.000 2.433 421 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 421 Y C -1.130 175.143 175.900 0.623 0.000 1.026 421 Y CA -1.119 57.264 58.100 0.472 0.000 1.037 421 Y CB 1.435 40.219 38.460 0.540 0.000 1.245 421 Y HN 0.026 nan 8.280 nan 0.000 0.443 422 W N 5.183 126.605 121.300 0.203 0.000 2.496 422 W HA 0.627 5.287 4.660 0.000 0.000 0.327 422 W C -1.154 175.255 176.519 -0.184 0.000 1.086 422 W CA -1.186 56.210 57.345 0.086 0.000 1.222 422 W CB 1.470 30.996 29.460 0.109 0.000 1.304 422 W HN 0.294 nan 8.180 nan 0.000 0.547 423 L N 4.739 125.905 121.223 -0.095 0.000 2.319 423 L HA 0.582 4.922 4.340 0.000 0.000 0.281 423 L C -1.563 175.353 176.870 0.076 0.000 1.005 423 L CA -0.529 54.085 54.840 -0.377 0.000 0.828 423 L CB 0.248 41.737 42.059 -0.950 0.000 1.227 423 L HN 0.076 nan 8.230 nan 0.000 0.415 424 F N 4.470 124.399 119.950 -0.035 0.000 2.391 424 F HA 0.535 5.062 4.527 0.000 0.000 0.359 424 F C 0.307 176.091 175.800 -0.027 0.000 1.122 424 F CA -0.785 57.228 58.000 0.022 0.000 1.120 424 F CB 1.099 40.023 39.000 -0.128 0.000 1.142 424 F HN 0.456 nan 8.300 nan 0.000 0.483 425 K N 1.697 122.250 120.400 0.254 0.000 2.397 425 K HA 0.791 5.111 4.320 0.000 0.000 0.253 425 K C -0.422 176.273 176.600 0.159 0.000 0.932 425 K CA -0.586 55.791 56.287 0.148 0.000 0.795 425 K CB 2.136 34.707 32.500 0.119 0.000 1.159 425 K HN 0.856 nan 8.250 nan 0.000 0.424 426 G N 3.173 112.025 108.800 0.087 0.000 2.387 426 G HA2 0.280 4.240 3.960 0.000 0.000 0.294 426 G HA3 0.280 4.240 3.960 0.000 0.000 0.294 426 G C -3.249 171.666 174.900 0.026 0.000 1.509 426 G CA -0.924 44.225 45.100 0.083 0.000 0.806 426 G HN 0.331 nan 8.290 nan 0.000 0.546 427 P HA 0.365 nan 4.420 nan 0.000 0.274 427 P C 0.011 177.303 177.300 -0.012 0.000 1.264 427 P CA -0.473 62.621 63.100 -0.009 0.000 0.795 427 P CB 0.422 32.116 31.700 -0.009 0.000 1.064 428 I N 0.890 121.448 120.570 -0.019 0.000 2.648 428 I HA -0.015 4.155 4.170 0.000 0.000 0.284 428 I C 1.142 177.249 176.117 -0.017 0.000 1.153 428 I CA 0.758 62.048 61.300 -0.017 0.000 1.426 428 I CB -0.820 37.170 38.000 -0.016 0.000 1.381 428 I HN 0.495 nan 8.210 nan 0.000 0.571 429 D N 3.654 124.043 120.400 -0.019 0.000 2.746 429 D HA -0.182 4.458 4.640 0.000 0.000 0.241 429 D C 0.658 176.952 176.300 -0.009 0.000 1.140 429 D CA 0.895 54.884 54.000 -0.019 0.000 0.707 429 D CB -0.184 40.602 40.800 -0.023 0.000 1.034 429 D HN 0.818 nan 8.370 nan 0.000 0.423 430 S N -0.541 115.158 115.700 -0.002 0.000 2.526 430 S HA 0.447 4.917 4.470 0.000 0.000 0.220 430 S C 1.653 176.313 174.600 0.101 0.000 1.017 430 S CA 1.034 59.260 58.200 0.044 0.000 0.930 430 S CB 1.286 64.533 63.200 0.078 0.000 0.856 430 S HN 1.083 nan 8.310 nan 0.000 0.497 431 G N 2.724 111.541 108.800 0.029 0.000 2.176 431 G HA2 -0.335 3.625 3.960 0.000 0.000 0.232 431 G HA3 -0.335 3.625 3.960 0.000 0.000 0.232 431 G C 0.836 175.646 174.900 -0.149 0.000 0.986 431 G CA 0.386 45.528 45.100 0.069 0.000 0.643 431 G HN 0.705 nan 8.290 nan 0.000 0.522 432 K N -0.209 119.853 120.400 -0.563 0.000 2.026 432 K HA -0.039 4.281 4.320 0.000 0.000 0.208 432 K C 2.135 178.514 176.600 -0.368 0.000 1.048 432 K CA 1.988 57.589 56.287 -1.144 0.000 0.929 432 K CB -0.862 31.009 32.500 -1.049 0.000 0.713 432 K HN 0.215 nan 8.250 nan 0.000 0.439 433 T N 1.231 115.677 114.554 -0.181 0.000 2.699 433 T HA -0.161 4.189 4.350 0.000 0.000 0.268 433 T C 1.862 176.550 174.700 -0.019 0.000 1.036 433 T CA 2.097 64.164 62.100 -0.056 0.000 1.147 433 T CB -0.631 68.213 68.868 -0.039 0.000 0.862 433 T HN 0.438 nan 8.240 nan 0.000 0.446 434 T N 2.709 117.250 114.554 -0.022 0.000 2.588 434 T HA -0.064 4.286 4.350 0.000 0.000 0.261 434 T C 1.884 176.617 174.700 0.055 0.000 1.069 434 T CA 1.128 63.237 62.100 0.016 0.000 1.172 434 T CB -0.733 68.158 68.868 0.039 0.000 0.863 434 T HN 0.165 nan 8.240 nan 0.000 0.408 435 L N 1.511 122.781 121.223 0.078 0.000 2.137 435 L HA -0.105 4.235 4.340 0.000 0.000 0.213 435 L C 2.396 179.359 176.870 0.156 0.000 1.085 435 L CA 1.839 56.745 54.840 0.110 0.000 0.760 435 L CB -1.123 40.987 42.059 0.085 0.000 0.893 435 L HN 0.275 nan 8.230 nan 0.000 0.434 436 A N -0.624 122.325 122.820 0.215 0.000 1.854 436 A HA 0.047 4.367 4.320 0.000 0.000 0.214 436 A C 2.480 180.094 177.584 0.049 0.000 1.192 436 A CA 1.576 53.729 52.037 0.194 0.000 0.611 436 A CB -1.261 17.843 19.000 0.174 0.000 0.832 436 A HN 0.546 nan 8.150 nan 0.000 0.442 437 A N -0.020 122.825 122.820 0.043 0.000 1.948 437 A HA 0.040 4.360 4.320 0.000 0.000 0.220 437 A C 2.466 180.072 177.584 0.037 0.000 1.177 437 A CA 2.484 54.536 52.037 0.025 0.000 0.636 437 A CB -1.025 17.985 19.000 0.017 0.000 0.815 437 A HN 1.057 nan 8.150 nan 0.000 0.449 438 A N -0.309 122.542 122.820 0.052 0.000 1.841 438 A HA -0.016 4.304 4.320 0.000 0.000 0.214 438 A C 2.145 179.770 177.584 0.068 0.000 1.195 438 A CA 1.407 53.486 52.037 0.069 0.000 0.611 438 A CB -0.758 18.294 19.000 0.087 0.000 0.835 438 A HN 0.463 nan 8.150 nan 0.000 0.443 439 L N -0.767 120.478 121.223 0.038 0.000 2.089 439 L HA -0.253 4.087 4.340 0.000 0.000 0.213 439 L C 2.624 179.544 176.870 0.082 0.000 1.079 439 L CA 1.578 56.427 54.840 0.014 0.000 0.758 439 L CB -0.649 41.245 42.059 -0.275 0.000 0.891 439 L HN 0.574 nan 8.230 nan 0.000 0.433 440 L N 0.045 121.293 121.223 0.041 0.000 1.976 440 L HA -0.246 4.094 4.340 0.000 0.000 0.209 440 L C 2.438 179.351 176.870 0.071 0.000 1.071 440 L CA 2.078 56.950 54.840 0.053 0.000 0.746 440 L CB -0.716 41.350 42.059 0.013 0.000 0.890 440 L HN 0.239 nan 8.230 nan 0.000 0.432 441 E N -0.848 119.389 120.200 0.062 0.000 2.118 441 E HA -0.269 4.081 4.350 0.000 0.000 0.195 441 E C 2.195 178.846 176.600 0.085 0.000 0.992 441 E CA 1.433 57.871 56.400 0.064 0.000 0.804 441 E CB -0.264 29.474 29.700 0.063 0.000 0.741 441 E HN 0.487 nan 8.360 nan 0.000 0.458 442 L N 0.636 121.928 121.223 0.115 0.000 1.956 442 L HA -0.230 4.111 4.340 0.000 0.000 0.216 442 L C 2.204 179.188 176.870 0.191 0.000 1.073 442 L CA 2.119 57.060 54.840 0.167 0.000 0.762 442 L CB -0.796 41.385 42.059 0.204 0.000 0.889 442 L HN 0.313 nan 8.230 nan 0.000 0.433 443 C N 0.556 119.946 119.300 0.151 0.000 2.539 443 C HA 0.558 5.018 4.460 0.000 0.000 0.268 443 C C 1.241 176.208 174.990 -0.037 0.000 1.395 443 C CA -0.163 58.861 59.018 0.010 0.000 1.757 443 C CB -1.961 25.869 27.740 0.149 0.000 1.851 443 C HN 0.914 nan 8.230 nan 0.000 0.545 444 G N 0.023 108.848 108.800 0.043 0.000 3.285 444 G HA2 0.424 4.384 3.960 0.000 0.000 0.685 444 G HA3 0.424 4.384 3.960 0.000 0.000 0.685 444 G C -0.069 174.866 174.900 0.058 0.000 0.938 444 G CA -0.142 44.974 45.100 0.026 0.000 0.778 444 G HN 1.069 nan 8.290 nan 0.000 0.515 445 G N 1.637 110.459 108.800 0.036 0.000 2.704 445 G HA2 0.778 4.738 3.960 0.000 0.000 0.118 445 G HA3 0.778 4.738 3.960 0.000 0.000 0.118 445 G C -1.113 173.778 174.900 -0.015 0.000 1.197 445 G CA 0.299 45.410 45.100 0.018 0.000 1.152 445 G HN 0.925 nan 8.290 nan 0.000 0.571 446 K N -0.623 119.748 120.400 -0.049 0.000 2.556 446 K HA 0.764 5.084 4.320 0.000 0.000 0.274 446 K C -1.270 175.278 176.600 -0.087 0.000 0.966 446 K CA -0.363 55.892 56.287 -0.053 0.000 0.865 446 K CB 2.108 34.580 32.500 -0.046 0.000 1.444 446 K HN 1.032 nan 8.250 nan 0.000 0.433 447 A N 2.439 125.222 122.820 -0.062 0.000 2.304 447 A HA 0.730 5.051 4.320 0.000 0.000 0.314 447 A C -0.781 176.773 177.584 -0.049 0.000 1.187 447 A CA -0.681 51.312 52.037 -0.074 0.000 0.810 447 A CB 0.281 19.263 19.000 -0.030 0.000 1.183 447 A HN 0.493 nan 8.150 nan 0.000 0.487 448 L N 2.489 123.658 121.223 -0.090 0.000 2.329 448 L HA 0.487 4.827 4.340 0.000 0.000 0.279 448 L C 0.212 177.180 176.870 0.164 0.000 1.014 448 L CA -0.812 54.051 54.840 0.038 0.000 0.814 448 L CB 1.730 43.825 42.059 0.061 0.000 1.257 448 L HN 0.752 nan 8.230 nan 0.000 0.424 449 N N 2.179 120.973 118.700 0.156 0.000 2.609 449 N HA 0.135 4.875 4.740 0.000 0.000 0.234 449 N C 0.459 176.057 175.510 0.146 0.000 1.001 449 N CA -0.269 52.871 53.050 0.150 0.000 0.926 449 N CB 1.782 40.324 38.487 0.091 0.000 1.130 449 N HN 0.574 nan 8.380 nan 0.000 0.510 450 V N 1.013 121.033 119.914 0.177 0.000 3.510 450 V HA 0.046 4.166 4.120 0.000 0.000 0.270 450 V C 1.313 177.408 176.094 0.002 0.000 1.201 450 V CA 0.702 63.041 62.300 0.066 0.000 1.166 450 V CB -0.926 30.875 31.823 -0.038 0.000 0.825 450 V HN 0.495 nan 8.190 nan 0.000 0.484 451 N N 0.560 119.272 118.700 0.020 0.000 2.270 451 N HA 0.108 4.848 4.740 0.000 0.000 0.181 451 N C 0.776 176.282 175.510 -0.006 0.000 1.016 451 N CA 0.343 53.387 53.050 -0.009 0.000 0.870 451 N CB -0.171 38.318 38.487 0.003 0.000 0.979 451 N HN 0.437 nan 8.380 nan 0.000 0.431 452 L N 1.328 122.559 121.223 0.015 0.000 2.456 452 L HA 0.064 4.404 4.340 0.000 0.000 0.266 452 L C -1.826 175.045 176.870 0.003 0.000 1.258 452 L CA -1.446 53.404 54.840 0.017 0.000 0.823 452 L CB -0.302 41.779 42.059 0.037 0.000 1.100 452 L HN -0.101 nan 8.230 nan 0.000 0.531 453 P HA -0.080 nan 4.420 nan 0.000 0.269 453 P C 0.524 177.818 177.300 -0.009 0.000 1.211 453 P CA -0.249 62.851 63.100 -0.001 0.000 0.781 453 P CB 0.389 32.096 31.700 0.012 0.000 0.877 454 L N 1.133 122.341 121.223 -0.026 0.000 2.376 454 L HA -0.098 4.242 4.340 0.000 0.000 0.219 454 L C 1.271 178.118 176.870 -0.038 0.000 1.133 454 L CA 1.765 56.578 54.840 -0.046 0.000 0.816 454 L CB -1.208 40.816 42.059 -0.057 0.000 0.933 454 L HN 0.381 nan 8.230 nan 0.000 0.449 455 D N 0.477 120.873 120.400 -0.007 0.000 2.077 455 D HA -0.169 4.471 4.640 0.000 0.000 0.193 455 D C 1.742 178.066 176.300 0.040 0.000 0.989 455 D CA 1.289 55.298 54.000 0.016 0.000 0.831 455 D CB 0.031 40.858 40.800 0.045 0.000 0.979 455 D HN 0.003 nan 8.370 nan 0.000 0.449 456 R N 0.100 120.663 120.500 0.104 0.000 2.346 456 R HA 0.188 4.528 4.340 0.000 0.000 0.225 456 R C 1.153 177.524 176.300 0.118 0.000 0.987 456 R CA -0.077 56.160 56.100 0.228 0.000 1.106 456 R CB -0.380 30.068 30.300 0.246 0.000 1.090 456 R HN 0.138 nan 8.270 nan 0.000 0.502 457 L N -0.325 120.897 121.223 -0.002 0.000 2.395 457 L HA 0.061 4.402 4.340 0.000 0.000 0.218 457 L C 0.681 177.494 176.870 -0.095 0.000 1.130 457 L CA 1.481 56.301 54.840 -0.034 0.000 0.826 457 L CB -0.029 41.984 42.059 -0.076 0.000 0.941 457 L HN 0.087 nan 8.230 nan 0.000 0.451 458 N N -1.772 116.791 118.700 -0.227 0.000 2.422 458 N HA 0.036 4.776 4.740 0.000 0.000 0.181 458 N C 1.049 176.335 175.510 -0.374 0.000 1.080 458 N CA 0.785 53.629 53.050 -0.343 0.000 0.893 458 N CB -0.001 38.188 38.487 -0.496 0.000 0.973 458 N HN 0.353 nan 8.380 nan 0.000 0.456 459 F N -0.600 119.380 119.950 0.051 0.000 2.656 459 F HA 0.207 4.734 4.527 0.000 0.000 0.291 459 F C 2.119 177.962 175.800 0.072 0.000 1.122 459 F CA 0.071 58.108 58.000 0.061 0.000 1.427 459 F CB 0.353 39.382 39.000 0.047 0.000 1.125 459 F HN -0.046 nan 8.300 nan 0.000 0.583 460 E N 0.998 121.327 120.200 0.215 0.000 2.216 460 E HA -0.040 4.310 4.350 0.000 0.000 0.192 460 E C 1.905 178.614 176.600 0.183 0.000 0.988 460 E CA 0.926 57.432 56.400 0.177 0.000 0.834 460 E CB -0.209 29.581 29.700 0.149 0.000 0.772 460 E HN 0.380 nan 8.360 nan 0.000 0.479 461 L N -0.784 120.544 121.223 0.175 0.000 2.131 461 L HA 0.093 4.433 4.340 0.000 0.000 0.206 461 L C 2.233 179.281 176.870 0.296 0.000 1.087 461 L CA 0.923 55.923 54.840 0.267 0.000 0.767 461 L CB -0.402 41.756 42.059 0.165 0.000 0.917 461 L HN 0.254 nan 8.230 nan 0.000 0.441 462 G N -0.723 108.205 108.800 0.212 0.000 2.653 462 G HA2 -0.093 3.867 3.960 0.000 0.000 0.212 462 G HA3 -0.093 3.867 3.960 0.000 0.000 0.212 462 G C 1.360 176.356 174.900 0.160 0.000 1.138 462 G CA 0.264 45.480 45.100 0.194 0.000 0.782 462 G HN 0.210 nan 8.290 nan 0.000 0.535 463 V N 0.471 120.477 119.914 0.154 0.000 3.129 463 V HA 0.061 4.181 4.120 0.000 0.000 0.259 463 V C 2.868 178.995 176.094 0.055 0.000 1.116 463 V CA 1.340 63.699 62.300 0.098 0.000 1.127 463 V CB 0.063 31.938 31.823 0.087 0.000 0.742 463 V HN 0.421 nan 8.190 nan 0.000 0.474 464 A N -0.215 122.643 122.820 0.064 0.000 2.206 464 A HA 0.115 4.435 4.320 0.000 0.000 0.211 464 A C 1.090 178.641 177.584 -0.056 0.000 1.158 464 A CA 0.088 52.084 52.037 -0.069 0.000 0.761 464 A CB -0.416 18.411 19.000 -0.288 0.000 0.801 464 A HN 0.361 nan 8.150 nan 0.000 0.473 465 I N 1.594 122.178 120.570 0.024 0.000 2.978 465 I HA -0.120 4.050 4.170 0.000 0.000 0.293 465 I C 0.252 176.366 176.117 -0.004 0.000 1.218 465 I CA 1.162 62.475 61.300 0.022 0.000 1.393 465 I CB -1.130 36.897 38.000 0.045 0.000 1.394 465 I HN 0.403 nan 8.210 nan 0.000 0.541 466 D N 2.620 123.009 120.400 -0.020 0.000 2.495 466 D HA -0.159 4.481 4.640 0.000 0.000 0.175 466 D C 0.654 176.944 176.300 -0.016 0.000 1.040 466 D CA 0.963 54.954 54.000 -0.014 0.000 1.049 466 D CB -0.311 40.489 40.800 -0.000 0.000 1.105 466 D HN 0.550 nan 8.370 nan 0.000 0.457 467 Q N -0.571 119.204 119.800 -0.041 0.000 2.414 467 Q HA 0.058 4.398 4.340 0.000 0.000 0.288 467 Q C 1.129 177.123 176.000 -0.009 0.000 1.086 467 Q CA 0.234 56.020 55.803 -0.028 0.000 0.943 467 Q CB 0.046 28.737 28.738 -0.078 0.000 1.282 467 Q HN 0.299 nan 8.270 nan 0.000 0.438 468 F N 1.695 121.574 119.950 -0.118 0.000 2.234 468 F HA 0.007 4.534 4.527 0.000 0.000 0.296 468 F C 0.366 176.069 175.800 -0.162 0.000 1.089 468 F CA 0.480 58.404 58.000 -0.128 0.000 1.343 468 F CB 0.488 39.420 39.000 -0.114 0.000 1.040 468 F HN 0.464 nan 8.300 nan 0.000 0.498 469 L N -1.225 119.948 121.223 -0.083 0.000 2.556 469 L HA 0.629 4.970 4.340 0.000 0.000 0.257 469 L C -1.063 175.700 176.870 -0.178 0.000 0.955 469 L CA -1.505 53.206 54.840 -0.215 0.000 0.850 469 L CB 1.239 43.199 42.059 -0.165 0.000 1.398 469 L HN -0.148 nan 8.230 nan 0.000 0.412 470 V N -0.244 119.518 119.914 -0.254 0.000 2.994 470 V HA 0.970 5.090 4.120 0.000 0.000 0.318 470 V C -0.539 175.383 176.094 -0.286 0.000 1.085 470 V CA -0.814 61.324 62.300 -0.271 0.000 0.998 470 V CB 1.898 33.508 31.823 -0.354 0.000 1.063 470 V HN 0.711 nan 8.190 nan 0.000 0.447 471 V N 2.358 122.080 119.914 -0.321 0.000 2.577 471 V HA 0.490 4.610 4.120 0.000 0.000 0.303 471 V C -1.070 174.840 176.094 -0.307 0.000 1.042 471 V CA -0.153 62.001 62.300 -0.242 0.000 0.872 471 V CB 1.547 33.293 31.823 -0.129 0.000 0.998 471 V HN 0.775 nan 8.190 nan 0.000 0.423 472 F N 2.830 122.843 119.950 0.106 0.000 2.309 472 F HA 0.431 4.958 4.527 0.000 0.000 0.366 472 F C 0.778 176.607 175.800 0.048 0.000 1.104 472 F CA -0.386 57.674 58.000 0.100 0.000 1.179 472 F CB 0.634 39.721 39.000 0.144 0.000 1.437 472 F HN 0.417 nan 8.300 nan 0.000 0.528 473 E N 2.536 122.824 120.200 0.147 0.000 2.331 473 E HA 0.021 4.371 4.350 0.000 0.000 0.272 473 E C -0.077 176.584 176.600 0.102 0.000 1.036 473 E CA -0.036 56.419 56.400 0.092 0.000 0.864 473 E CB 0.708 30.436 29.700 0.047 0.000 1.035 473 E HN 0.464 nan 8.360 nan 0.000 0.408 474 D N 1.890 122.339 120.400 0.081 0.000 3.091 474 D HA -0.163 4.477 4.640 0.000 0.000 0.215 474 D C -1.025 175.325 176.300 0.084 0.000 1.214 474 D CA 0.437 54.486 54.000 0.082 0.000 0.870 474 D CB -0.403 40.436 40.800 0.065 0.000 0.874 474 D HN 0.041 nan 8.370 nan 0.000 0.393 475 V N 4.050 124.013 119.914 0.082 0.000 2.432 475 V HA 0.149 4.269 4.120 0.000 0.000 0.275 475 V C 1.004 177.056 176.094 -0.070 0.000 1.043 475 V CA -0.475 61.838 62.300 0.022 0.000 0.925 475 V CB 1.723 33.558 31.823 0.021 0.000 0.985 475 V HN 0.086 nan 8.190 nan 0.000 0.466 476 K N 3.265 123.564 120.400 -0.168 0.000 2.218 476 K HA 0.548 4.868 4.320 0.000 0.000 0.276 476 K C 0.486 176.638 176.600 -0.746 0.000 1.022 476 K CA 0.071 56.092 56.287 -0.443 0.000 0.946 476 K CB 1.832 34.205 32.500 -0.212 0.000 1.000 476 K HN 0.877 nan 8.250 nan 0.000 0.468 477 G N 0.740 108.542 108.800 -1.663 0.000 3.259 477 G HA2 0.491 4.451 3.960 0.000 0.000 0.178 477 G HA3 0.491 4.451 3.960 0.000 0.000 0.178 477 G C -0.784 173.837 174.900 -0.466 0.000 1.129 477 G CA -0.277 44.278 45.100 -0.909 0.000 0.816 477 G HN 0.567 nan 8.290 nan 0.000 0.634 478 T N -4.455 110.078 114.554 -0.035 0.000 2.865 478 T HA 0.559 4.909 4.350 0.000 0.000 0.294 478 T C 0.697 175.538 174.700 0.236 0.000 1.119 478 T CA 0.379 62.557 62.100 0.131 0.000 1.007 478 T CB 1.469 70.358 68.868 0.035 0.000 1.225 478 T HN 2.339 nan 8.240 nan 0.000 0.515 479 G N -0.598 108.296 108.800 0.157 0.000 2.137 479 G HA2 -0.067 3.893 3.960 0.000 0.000 0.237 479 G HA3 -0.067 3.893 3.960 0.000 0.000 0.237 479 G C 0.757 175.706 174.900 0.082 0.000 1.002 479 G CA 0.188 45.351 45.100 0.105 0.000 0.702 479 G HN 1.518 nan 8.290 nan 0.000 0.515 480 G N -0.451 108.410 108.800 0.101 0.000 3.126 480 G HA2 0.395 4.355 3.960 0.000 0.000 0.224 480 G HA3 0.395 4.355 3.960 0.000 0.000 0.224 480 G C 1.043 175.928 174.900 -0.026 0.000 1.142 480 G CA 0.996 46.067 45.100 -0.049 0.000 0.759 480 G HN 0.485 nan 8.290 nan 0.000 0.550 481 E N 1.662 121.876 120.200 0.022 0.000 2.187 481 E HA -0.212 4.138 4.350 0.000 0.000 0.199 481 E C 2.688 179.285 176.600 -0.005 0.000 1.004 481 E CA 1.535 57.943 56.400 0.014 0.000 0.813 481 E CB -0.346 29.367 29.700 0.022 0.000 0.736 481 E HN 0.523 nan 8.360 nan 0.000 0.468 482 S N 0.728 116.422 115.700 -0.011 0.000 2.348 482 S HA -0.129 4.341 4.470 0.000 0.000 0.221 482 S C 1.796 176.378 174.600 -0.030 0.000 1.033 482 S CA 0.744 58.934 58.200 -0.017 0.000 1.010 482 S CB -0.175 63.016 63.200 -0.015 0.000 0.891 482 S HN 0.056 nan 8.310 nan 0.000 0.442 483 R N 1.467 121.934 120.500 -0.054 0.000 2.319 483 R HA 0.160 4.500 4.340 0.000 0.000 0.204 483 R C -0.518 175.743 176.300 -0.066 0.000 0.954 483 R CA 0.617 56.675 56.100 -0.070 0.000 1.066 483 R CB -1.338 28.894 30.300 -0.114 0.000 0.991 483 R HN 0.543 nan 8.270 nan 0.000 0.486 484 D N 0.357 120.729 120.400 -0.046 0.000 2.716 484 D HA -0.154 4.486 4.640 0.000 0.000 0.239 484 D C -1.104 175.176 176.300 -0.033 0.000 1.125 484 D CA 0.551 54.534 54.000 -0.028 0.000 0.681 484 D CB -1.053 39.734 40.800 -0.021 0.000 1.070 484 D HN 0.176 nan 8.370 nan 0.000 0.432 485 L N -0.229 120.964 121.223 -0.050 0.000 2.322 485 L HA 0.589 4.929 4.340 0.000 0.000 0.281 485 L C -1.941 174.987 176.870 0.097 0.000 1.014 485 L CA -2.030 52.786 54.840 -0.041 0.000 0.815 485 L CB 1.335 43.209 42.059 -0.308 0.000 1.247 485 L HN -0.224 nan 8.230 nan 0.000 0.421 486 P HA 0.091 nan 4.420 nan 0.000 0.269 486 P C -0.735 176.690 177.300 0.208 0.000 1.209 486 P CA -0.065 63.120 63.100 0.141 0.000 0.776 486 P CB 0.768 32.530 31.700 0.103 0.000 0.876 487 S N 0.804 116.573 115.700 0.116 0.000 2.525 487 S HA 0.671 5.141 4.470 0.000 0.000 0.278 487 S C 0.311 174.900 174.600 -0.018 0.000 1.234 487 S CA -0.195 58.043 58.200 0.063 0.000 1.058 487 S CB 0.665 63.892 63.200 0.046 0.000 0.983 487 S HN 0.614 nan 8.310 nan 0.000 0.495 488 G N 1.086 109.818 108.800 -0.114 0.000 2.680 488 G HA2 0.447 4.407 3.960 0.000 0.000 0.290 488 G HA3 0.447 4.407 3.960 0.000 0.000 0.290 488 G C -0.475 174.342 174.900 -0.138 0.000 1.355 488 G CA -0.464 44.566 45.100 -0.117 0.000 0.903 488 G HN 0.498 nan 8.290 nan 0.000 0.474 489 Q N 0.165 119.901 119.800 -0.105 0.000 2.247 489 Q HA 0.141 4.481 4.340 0.000 0.000 0.204 489 Q C 2.028 177.955 176.000 -0.121 0.000 0.872 489 Q CA 0.442 56.183 55.803 -0.104 0.000 0.951 489 Q CB 1.044 29.736 28.738 -0.077 0.000 1.099 489 Q HN 0.693 nan 8.270 nan 0.000 0.501 490 G N 1.265 109.986 108.800 -0.132 0.000 2.432 490 G HA2 -0.187 3.774 3.960 0.000 0.000 0.219 490 G HA3 -0.187 3.774 3.960 0.000 0.000 0.219 490 G C 1.342 176.146 174.900 -0.160 0.000 1.135 490 G CA 0.080 45.103 45.100 -0.127 0.000 0.767 490 G HN 0.323 nan 8.290 nan 0.000 0.550 491 I N 0.905 121.372 120.570 -0.172 0.000 2.761 491 I HA -0.033 4.137 4.170 0.000 0.000 0.261 491 I C 2.021 178.052 176.117 -0.144 0.000 1.198 491 I CA 0.739 61.950 61.300 -0.149 0.000 1.482 491 I CB -0.601 37.311 38.000 -0.147 0.000 1.100 491 I HN 0.266 nan 8.210 nan 0.000 0.445 492 N N 1.122 119.738 118.700 -0.141 0.000 2.062 492 N HA -0.208 4.532 4.740 0.000 0.000 0.191 492 N C 1.433 176.850 175.510 -0.155 0.000 1.042 492 N CA 1.521 54.495 53.050 -0.127 0.000 0.845 492 N CB -0.114 38.309 38.487 -0.107 0.000 1.024 492 N HN 0.450 nan 8.380 nan 0.000 0.424 493 N N 0.849 119.449 118.700 -0.168 0.000 2.137 493 N HA -0.165 4.575 4.740 0.000 0.000 0.190 493 N C 1.962 177.307 175.510 -0.276 0.000 1.017 493 N CA 0.719 53.646 53.050 -0.204 0.000 0.859 493 N CB -0.089 38.283 38.487 -0.190 0.000 1.002 493 N HN 0.267 nan 8.380 nan 0.000 0.428 494 L N 0.743 121.785 121.223 -0.301 0.000 2.012 494 L HA -0.203 4.137 4.340 0.000 0.000 0.210 494 L C 1.986 178.670 176.870 -0.310 0.000 1.073 494 L CA 1.331 55.942 54.840 -0.383 0.000 0.748 494 L CB -0.363 41.475 42.059 -0.367 0.000 0.891 494 L HN 0.168 nan 8.230 nan 0.000 0.431 495 D N -0.389 119.872 120.400 -0.231 0.000 2.350 495 D HA -0.154 4.486 4.640 0.000 0.000 0.216 495 D C 1.638 177.831 176.300 -0.178 0.000 0.968 495 D CA 0.662 54.545 54.000 -0.195 0.000 0.894 495 D CB 0.090 40.802 40.800 -0.147 0.000 0.909 495 D HN 0.175 nan 8.370 nan 0.000 0.520 496 N N -0.362 118.221 118.700 -0.195 0.000 2.398 496 N HA 0.048 4.788 4.740 0.000 0.000 0.188 496 N C 0.215 175.601 175.510 -0.207 0.000 1.122 496 N CA 0.212 53.157 53.050 -0.175 0.000 0.866 496 N CB 0.515 38.899 38.487 -0.171 0.000 0.970 496 N HN 0.308 nan 8.380 nan 0.000 0.462 497 L N 0.706 121.768 121.223 -0.268 0.000 3.096 497 L HA 0.318 4.658 4.340 0.000 0.000 0.247 497 L C 1.430 178.212 176.870 -0.147 0.000 1.321 497 L CA -0.175 54.485 54.840 -0.300 0.000 1.044 497 L CB 0.423 42.123 42.059 -0.598 0.000 1.434 497 L HN -0.165 nan 8.230 nan 0.000 0.533 498 R N 0.687 121.120 120.500 -0.113 0.000 2.083 498 R HA -0.183 4.157 4.340 0.000 0.000 0.237 498 R C 1.780 178.051 176.300 -0.049 0.000 1.137 498 R CA 2.014 58.050 56.100 -0.106 0.000 0.951 498 R CB -0.236 30.006 30.300 -0.096 0.000 0.851 498 R HN 0.525 nan 8.270 nan 0.000 0.434 499 D N -0.346 120.057 120.400 0.004 0.000 2.310 499 D HA -0.185 4.455 4.640 0.000 0.000 0.212 499 D C 1.351 177.636 176.300 -0.025 0.000 0.965 499 D CA 1.198 55.190 54.000 -0.013 0.000 0.879 499 D CB -0.331 40.450 40.800 -0.031 0.000 0.921 499 D HN 0.275 nan 8.370 nan 0.000 0.510 500 Y N 0.978 121.176 120.300 -0.171 0.000 2.138 500 Y HA 0.125 4.675 4.550 0.000 0.000 0.286 500 Y C 2.537 178.395 175.900 -0.069 0.000 1.115 500 Y CA 0.769 58.735 58.100 -0.225 0.000 1.105 500 Y CB -0.503 37.608 38.460 -0.582 0.000 1.004 500 Y HN -0.122 nan 8.280 nan 0.000 0.494 501 L N -0.172 121.044 121.223 -0.011 0.000 2.450 501 L HA -0.190 4.150 4.340 0.000 0.000 0.224 501 L C 1.354 178.215 176.870 -0.015 0.000 1.149 501 L CA 0.948 55.682 54.840 -0.177 0.000 0.816 501 L CB -0.416 41.366 42.059 -0.461 0.000 0.932 501 L HN 0.228 nan 8.230 nan 0.000 0.449 502 D N 0.403 120.811 120.400 0.013 0.000 2.149 502 D HA 0.004 4.644 4.640 0.000 0.000 0.206 502 D C 1.756 178.101 176.300 0.075 0.000 0.967 502 D CA 1.383 55.400 54.000 0.029 0.000 0.848 502 D CB 0.036 40.831 40.800 -0.009 0.000 0.998 502 D HN 0.270 nan 8.370 nan 0.000 0.474 503 G N 0.118 108.966 108.800 0.079 0.000 2.160 503 G HA2 -0.309 3.651 3.960 0.000 0.000 0.251 503 G HA3 -0.309 3.651 3.960 0.000 0.000 0.251 503 G C 1.166 176.080 174.900 0.023 0.000 1.008 503 G CA 0.980 46.125 45.100 0.074 0.000 0.724 503 G HN 0.352 nan 8.290 nan 0.000 0.514 504 S N -1.558 114.144 115.700 0.003 0.000 2.404 504 S HA 0.367 4.837 4.470 0.000 0.000 0.223 504 S C 1.404 175.989 174.600 -0.025 0.000 1.040 504 S CA 1.354 59.547 58.200 -0.010 0.000 0.957 504 S CB -0.003 63.190 63.200 -0.013 0.000 0.826 504 S HN 1.447 nan 8.310 nan 0.000 0.491 505 V N 0.256 120.146 119.914 -0.040 0.000 2.850 505 V HA 0.602 4.722 4.120 0.000 0.000 0.315 505 V C -0.770 175.279 176.094 -0.075 0.000 1.064 505 V CA -1.214 61.054 62.300 -0.053 0.000 0.979 505 V CB 1.400 33.186 31.823 -0.060 0.000 1.039 505 V HN 0.048 nan 8.190 nan 0.000 0.452 506 K N 2.270 122.627 120.400 -0.072 0.000 2.276 506 K HA 0.519 4.839 4.320 0.000 0.000 0.285 506 K C -0.048 176.473 176.600 -0.132 0.000 1.062 506 K CA -0.405 55.832 56.287 -0.083 0.000 0.918 506 K CB 1.532 34.001 32.500 -0.051 0.000 1.055 506 K HN 0.819 nan 8.250 nan 0.000 0.477 507 V N 0.359 120.141 119.914 -0.220 0.000 3.336 507 V HA 0.269 4.389 4.120 0.000 0.000 0.304 507 V C -0.150 175.856 176.094 -0.148 0.000 1.073 507 V CA -0.784 61.316 62.300 -0.335 0.000 1.074 507 V CB 0.908 32.200 31.823 -0.885 0.000 1.161 507 V HN 0.642 nan 8.190 nan 0.000 0.460 508 N N 2.101 120.750 118.700 -0.084 0.000 2.626 508 N HA 0.474 5.214 4.740 0.000 0.000 0.242 508 N C -0.828 174.715 175.510 0.055 0.000 1.005 508 N CA -0.200 52.848 53.050 -0.004 0.000 0.905 508 N CB 1.184 39.670 38.487 -0.001 0.000 1.128 508 N HN 0.660 nan 8.380 nan 0.000 0.512 509 L N 1.327 122.602 121.223 0.086 0.000 2.371 509 L HA 0.325 4.665 4.340 0.000 0.000 0.272 509 L C 0.861 177.787 176.870 0.093 0.000 1.124 509 L CA -0.505 54.414 54.840 0.133 0.000 0.816 509 L CB 0.581 42.751 42.059 0.185 0.000 1.129 509 L HN 0.433 nan 8.230 nan 0.000 0.448 510 E N 2.238 122.492 120.200 0.090 0.000 2.191 510 E HA 0.271 4.621 4.350 0.000 0.000 0.263 510 E C -0.870 175.829 176.600 0.165 0.000 0.881 510 E CA -0.910 55.549 56.400 0.098 0.000 0.757 510 E CB 1.600 31.338 29.700 0.063 0.000 1.147 510 E HN 0.365 nan 8.360 nan 0.000 0.414 511 K N 2.821 123.316 120.400 0.158 0.000 2.790 511 K HA -0.029 4.291 4.320 0.000 0.000 0.229 511 K C 0.055 176.790 176.600 0.226 0.000 1.040 511 K CA 0.039 56.433 56.287 0.177 0.000 1.211 511 K CB -0.177 32.390 32.500 0.111 0.000 1.002 511 K HN 0.669 nan 8.250 nan 0.000 0.479 512 K N 0.138 120.757 120.400 0.364 0.000 11.112 512 K HA -0.345 3.975 4.320 0.000 0.000 0.520 512 K C 0.999 177.761 176.600 0.269 0.000 0.409 512 K CA 2.446 58.970 56.287 0.394 0.000 1.888 512 K CB -1.325 31.230 32.500 0.091 0.000 0.791 512 K HN 0.405 nan 8.250 nan 0.000 1.246 513 H N 0.128 119.235 119.070 0.063 0.000 2.927 513 H HA 0.497 5.053 4.556 0.000 0.000 0.255 513 H C 1.559 176.911 175.328 0.040 0.000 0.974 513 H CA 0.859 56.930 56.048 0.039 0.000 1.199 513 H CB 0.244 30.005 29.762 -0.001 0.000 1.447 513 H HN 0.203 nan 8.280 nan 0.000 0.467 514 L N 0.670 121.929 121.223 0.060 0.000 1.842 514 L HA -0.074 4.266 4.340 0.000 0.000 0.229 514 L C 0.765 177.621 176.870 -0.024 0.000 1.096 514 L CA 1.176 56.020 54.840 0.006 0.000 0.859 514 L CB -0.446 41.640 42.059 0.045 0.000 0.897 514 L HN 0.388 nan 8.230 nan 0.000 0.445 515 N N -0.576 118.133 118.700 0.014 0.000 2.225 515 N HA 0.282 5.022 4.740 0.000 0.000 0.298 515 N C -1.481 174.050 175.510 0.034 0.000 1.076 515 N CA -0.712 52.344 53.050 0.011 0.000 0.792 515 N CB 2.263 40.755 38.487 0.008 0.000 1.498 515 N HN 0.161 nan 8.380 nan 0.000 0.474 516 K N 0.680 121.097 120.400 0.028 0.000 2.102 516 K HA 0.442 4.762 4.320 0.000 0.000 0.244 516 K C -0.287 176.332 176.600 0.031 0.000 1.021 516 K CA -0.510 55.799 56.287 0.037 0.000 0.913 516 K CB 0.941 33.459 32.500 0.029 0.000 1.062 516 K HN 0.704 nan 8.250 nan 0.000 0.485 517 R N 0.166 120.687 120.500 0.035 0.000 2.808 517 R HA 0.100 4.440 4.340 0.000 0.000 0.254 517 R C -1.830 174.485 176.300 0.025 0.000 1.145 517 R CA -0.159 55.957 56.100 0.027 0.000 1.066 517 R CB 1.448 31.767 30.300 0.031 0.000 1.268 517 R HN 0.561 nan 8.270 nan 0.000 0.447 518 T N 4.927 119.487 114.554 0.010 0.000 2.753 518 T HA 0.402 4.752 4.350 0.000 0.000 0.297 518 T C -1.080 173.615 174.700 -0.007 0.000 0.981 518 T CA -0.390 61.708 62.100 -0.004 0.000 0.956 518 T CB 1.057 69.918 68.868 -0.012 0.000 0.936 518 T HN 0.590 nan 8.240 nan 0.000 0.463 519 Q N 2.230 122.026 119.800 -0.007 0.000 2.534 519 Q HA 0.581 4.921 4.340 0.000 0.000 0.290 519 Q C -0.802 175.192 176.000 -0.010 0.000 0.991 519 Q CA -1.133 54.665 55.803 -0.008 0.000 0.783 519 Q CB 1.407 30.145 28.738 0.000 0.000 1.470 519 Q HN 0.638 nan 8.270 nan 0.000 0.406 520 I N 2.087 122.649 120.570 -0.013 0.000 2.587 520 I HA 0.185 4.355 4.170 0.000 0.000 0.284 520 I C -0.775 175.377 176.117 0.058 0.000 1.134 520 I CA -0.465 60.836 61.300 0.002 0.000 1.410 520 I CB 0.210 38.205 38.000 -0.009 0.000 1.392 520 I HN 0.751 nan 8.210 nan 0.000 0.545 521 F N 9.908 129.811 119.950 -0.078 0.000 2.628 521 F HA 0.194 4.721 4.527 0.000 0.000 0.362 521 F C -1.984 173.849 175.800 0.055 0.000 1.148 521 F CA -1.146 56.864 58.000 0.017 0.000 1.352 521 F CB -0.009 39.045 39.000 0.089 0.000 1.081 521 F HN 0.434 nan 8.300 nan 0.000 0.605 522 P HA 0.176 nan 4.420 nan 0.000 0.274 522 P C -2.509 174.694 177.300 -0.162 0.000 1.231 522 P CA -0.897 61.987 63.100 -0.360 0.000 0.790 522 P CB 0.398 31.805 31.700 -0.490 0.000 0.951 523 P HA 0.366 nan 4.420 nan 0.000 0.279 523 P C -0.146 176.805 177.300 -0.583 0.000 1.282 523 P CA 0.145 63.084 63.100 -0.269 0.000 0.788 523 P CB 0.900 32.404 31.700 -0.325 0.000 1.139 524 G N -1.129 106.986 108.800 -1.142 0.000 2.364 524 G HA2 0.470 4.430 3.960 0.000 0.000 0.286 524 G HA3 0.470 4.430 3.960 0.000 0.000 0.286 524 G C -1.755 172.803 174.900 -0.571 0.000 1.241 524 G CA -0.656 44.011 45.100 -0.721 0.000 0.887 524 G HN 0.428 nan 8.290 nan 0.000 0.484 525 I N -0.315 120.123 120.570 -0.219 0.000 2.740 525 I HA 0.654 4.824 4.170 0.000 0.000 0.303 525 I C -0.693 175.463 176.117 0.065 0.000 1.044 525 I CA -1.279 59.925 61.300 -0.160 0.000 1.064 525 I CB 2.428 40.141 38.000 -0.479 0.000 1.249 525 I HN 0.240 nan 8.210 nan 0.000 0.433 526 V N 2.223 122.136 119.914 -0.002 0.000 2.525 526 V HA 0.428 4.549 4.120 0.000 0.000 0.299 526 V C -0.160 175.902 176.094 -0.052 0.000 1.034 526 V CA -0.526 61.839 62.300 0.109 0.000 0.863 526 V CB 1.857 33.784 31.823 0.173 0.000 0.999 526 V HN 0.894 nan 8.190 nan 0.000 0.423 527 T N 3.538 118.111 114.554 0.031 0.000 2.888 527 T HA 0.918 5.268 4.350 0.000 0.000 0.284 527 T C -0.589 174.157 174.700 0.077 0.000 1.017 527 T CA -0.700 61.430 62.100 0.050 0.000 1.022 527 T CB 1.963 70.864 68.868 0.055 0.000 1.013 527 T HN 0.840 nan 8.240 nan 0.000 0.465 528 M N 1.152 120.805 119.600 0.087 0.000 2.603 528 M HA 0.480 4.960 4.480 0.000 0.000 0.275 528 M C -1.295 175.090 176.300 0.140 0.000 1.226 528 M CA -0.818 54.568 55.300 0.142 0.000 0.870 528 M CB 1.734 34.445 32.600 0.185 0.000 1.716 528 M HN 0.535 nan 8.290 nan 0.000 0.482 529 N N 1.051 119.869 118.700 0.197 0.000 2.482 529 N HA 0.024 4.764 4.740 0.000 0.000 0.220 529 N C -0.795 174.671 175.510 -0.073 0.000 1.255 529 N CA 0.253 53.335 53.050 0.053 0.000 0.850 529 N CB -0.032 38.472 38.487 0.027 0.000 1.127 529 N HN 0.786 nan 8.380 nan 0.000 0.475 530 E N -0.049 120.175 120.200 0.039 0.000 2.313 530 E HA -0.249 4.101 4.350 0.000 0.000 0.190 530 E C -1.175 175.378 176.600 -0.078 0.000 1.406 530 E CA 0.298 56.699 56.400 0.001 0.000 0.668 530 E CB -0.927 28.751 29.700 -0.036 0.000 1.135 530 E HN 0.390 nan 8.360 nan 0.000 0.375 531 Y N 0.035 120.354 120.300 0.032 0.000 2.679 531 Y HA 0.514 5.064 4.550 0.000 0.000 0.331 531 Y C 1.087 177.008 175.900 0.035 0.000 1.183 531 Y CA -0.043 58.073 58.100 0.028 0.000 1.290 531 Y CB 0.884 39.359 38.460 0.025 0.000 1.489 531 Y HN 0.270 nan 8.280 nan 0.000 0.583 532 S N 0.275 116.115 115.700 0.234 0.000 2.525 532 S HA 0.662 5.132 4.470 0.000 0.000 0.278 532 S C -1.079 173.592 174.600 0.118 0.000 1.234 532 S CA -0.678 57.602 58.200 0.133 0.000 1.058 532 S CB 0.862 64.119 63.200 0.095 0.000 0.983 532 S HN 0.332 nan 8.310 nan 0.000 0.495 533 V N 3.835 123.812 119.914 0.104 0.000 2.409 533 V HA 0.426 4.546 4.120 0.000 0.000 0.291 533 V C -2.305 173.820 176.094 0.053 0.000 1.020 533 V CA -1.891 60.468 62.300 0.098 0.000 0.848 533 V CB 0.995 32.921 31.823 0.171 0.000 0.990 533 V HN 0.802 nan 8.190 nan 0.000 0.430 534 P HA 0.084 nan 4.420 nan 0.000 0.266 534 P C 0.813 178.099 177.300 -0.023 0.000 1.195 534 P CA -0.269 62.822 63.100 -0.014 0.000 0.768 534 P CB 0.475 32.150 31.700 -0.042 0.000 0.838 535 K N 0.739 121.127 120.400 -0.019 0.000 2.360 535 K HA -0.140 4.180 4.320 0.000 0.000 0.201 535 K C 1.101 177.669 176.600 -0.054 0.000 1.046 535 K CA 1.805 58.078 56.287 -0.022 0.000 0.945 535 K CB -0.803 31.688 32.500 -0.015 0.000 0.750 535 K HN 0.481 nan 8.250 nan 0.000 0.464 536 T N -1.144 113.368 114.554 -0.071 0.000 3.023 536 T HA -0.023 4.328 4.350 0.000 0.000 0.266 536 T C 1.654 176.256 174.700 -0.163 0.000 1.093 536 T CA 0.402 62.443 62.100 -0.099 0.000 1.129 536 T CB 0.015 68.829 68.868 -0.090 0.000 0.899 536 T HN 0.172 nan 8.240 nan 0.000 0.491 537 L N 0.753 121.863 121.223 -0.188 0.000 2.200 537 L HA 0.380 4.720 4.340 0.000 0.000 0.200 537 L C 2.547 179.099 176.870 -0.530 0.000 1.072 537 L CA 1.376 56.011 54.840 -0.341 0.000 0.787 537 L CB -0.853 41.066 42.059 -0.234 0.000 0.957 537 L HN 0.181 nan 8.230 nan 0.000 0.459 538 Q N 0.032 119.695 119.800 -0.228 0.000 2.443 538 Q HA -0.108 4.232 4.340 0.000 0.000 0.213 538 Q C 1.795 177.733 176.000 -0.104 0.000 0.982 538 Q CA 1.501 57.275 55.803 -0.049 0.000 0.894 538 Q CB -0.196 28.600 28.738 0.096 0.000 0.947 538 Q HN 0.573 nan 8.270 nan 0.000 0.480 539 A N -0.336 122.378 122.820 -0.176 0.000 2.119 539 A HA -0.024 4.296 4.320 0.000 0.000 0.216 539 A C 1.529 179.033 177.584 -0.132 0.000 1.152 539 A CA 0.568 52.540 52.037 -0.109 0.000 0.708 539 A CB -0.038 18.906 19.000 -0.094 0.000 0.805 539 A HN 0.200 nan 8.150 nan 0.000 0.460 540 R N -0.837 119.477 120.500 -0.310 0.000 2.280 540 R HA 0.195 4.535 4.340 0.000 0.000 0.195 540 R C -0.512 175.784 176.300 -0.008 0.000 0.935 540 R CA -0.154 55.807 56.100 -0.232 0.000 1.033 540 R CB -0.713 29.349 30.300 -0.397 0.000 0.964 540 R HN 0.561 nan 8.270 nan 0.000 0.489 541 F N 1.290 121.307 119.950 0.111 0.000 2.405 541 F HA 0.062 4.589 4.527 0.000 0.000 0.358 541 F C 1.713 177.578 175.800 0.108 0.000 1.151 541 F CA -0.893 57.202 58.000 0.158 0.000 1.161 541 F CB 0.903 39.979 39.000 0.127 0.000 1.245 541 F HN -0.333 nan 8.300 nan 0.000 0.545 542 V N 1.588 121.697 119.914 0.325 0.000 2.307 542 V HA -0.176 3.944 4.120 0.000 0.000 0.245 542 V C 0.857 176.966 176.094 0.025 0.000 1.045 542 V CA 1.354 63.755 62.300 0.169 0.000 1.024 542 V CB -0.469 31.476 31.823 0.204 0.000 0.651 542 V HN 0.576 nan 8.190 nan 0.000 0.449 543 K N 0.377 120.694 120.400 -0.139 0.000 2.316 543 K HA 0.526 4.846 4.320 0.000 0.000 0.251 543 K C -0.844 175.613 176.600 -0.238 0.000 0.934 543 K CA -0.639 55.407 56.287 -0.401 0.000 0.802 543 K CB 1.983 33.791 32.500 -1.154 0.000 1.171 543 K HN 0.348 nan 8.250 nan 0.000 0.426 544 Q N 4.740 124.454 119.800 -0.144 0.000 2.304 544 Q HA 0.424 4.764 4.340 0.000 0.000 0.270 544 Q C -1.547 174.456 176.000 0.006 0.000 1.035 544 Q CA -0.656 55.137 55.803 -0.016 0.000 0.781 544 Q CB 1.375 30.132 28.738 0.032 0.000 1.261 544 Q HN 0.590 nan 8.270 nan 0.000 0.444 545 I N 3.221 123.876 120.570 0.142 0.000 2.404 545 I HA 0.332 4.502 4.170 0.000 0.000 0.293 545 I C -0.842 175.368 176.117 0.156 0.000 0.992 545 I CA -0.937 60.416 61.300 0.089 0.000 1.149 545 I CB 1.809 39.859 38.000 0.082 0.000 1.315 545 I HN 0.606 nan 8.210 nan 0.000 0.446 546 D N 6.777 127.189 120.400 0.021 0.000 2.329 546 D HA 0.322 4.962 4.640 0.000 0.000 0.232 546 D C -0.623 175.682 176.300 0.008 0.000 1.088 546 D CA -0.088 53.957 54.000 0.075 0.000 0.835 546 D CB 1.303 42.115 40.800 0.020 0.000 1.078 546 D HN 0.075 nan 8.370 nan 0.000 0.495 547 F N 1.691 121.597 119.950 -0.073 0.000 2.385 547 F HA 0.382 4.909 4.527 0.000 0.000 0.336 547 F C 0.979 176.734 175.800 -0.075 0.000 1.100 547 F CA -0.450 57.491 58.000 -0.098 0.000 1.116 547 F CB 0.997 39.930 39.000 -0.112 0.000 1.166 547 F HN -0.060 nan 8.300 nan 0.000 0.511 548 R N 2.766 123.286 120.500 0.033 0.000 2.621 548 R HA 0.390 4.730 4.340 0.000 0.000 0.292 548 R C -2.690 173.599 176.300 -0.018 0.000 0.969 548 R CA -1.960 54.140 56.100 0.001 0.000 0.887 548 R CB 1.166 31.443 30.300 -0.037 0.000 1.180 548 R HN 0.295 nan 8.270 nan 0.000 0.450 549 P HA 0.035 nan 4.420 nan 0.000 0.271 549 P C -1.023 176.220 177.300 -0.096 0.000 1.380 549 P CA -0.025 63.045 63.100 -0.049 0.000 0.992 549 P CB 0.410 32.088 31.700 -0.036 0.000 1.230 550 K N 3.550 123.845 120.400 -0.175 0.000 2.276 550 K HA 0.058 4.378 4.320 0.000 0.000 0.285 550 K C 1.413 177.824 176.600 -0.316 0.000 1.062 550 K CA -0.412 55.717 56.287 -0.262 0.000 0.918 550 K CB 1.202 33.407 32.500 -0.492 0.000 1.055 550 K HN 0.454 nan 8.250 nan 0.000 0.477 551 D N 3.353 123.655 120.400 -0.164 0.000 2.116 551 D HA -0.274 4.366 4.640 0.000 0.000 0.193 551 D C 1.674 177.864 176.300 -0.183 0.000 0.998 551 D CA 1.915 55.821 54.000 -0.158 0.000 0.836 551 D CB -0.479 40.334 40.800 0.023 0.000 0.951 551 D HN 0.755 nan 8.370 nan 0.000 0.449 552 Y N 0.602 120.871 120.300 -0.052 0.000 2.242 552 Y HA 0.041 4.591 4.550 0.000 0.000 0.291 552 Y C 2.565 178.443 175.900 -0.036 0.000 1.137 552 Y CA 0.322 58.424 58.100 0.002 0.000 1.181 552 Y CB -0.820 37.621 38.460 -0.033 0.000 0.989 552 Y HN -0.137 nan 8.280 nan 0.000 0.527 553 L N 0.606 121.403 121.223 -0.711 0.000 2.191 553 L HA -0.156 4.184 4.340 0.000 0.000 0.212 553 L C 2.758 179.603 176.870 -0.042 0.000 1.103 553 L CA 1.664 56.236 54.840 -0.446 0.000 0.769 553 L CB -0.435 41.208 42.059 -0.693 0.000 0.908 553 L HN 0.320 nan 8.230 nan 0.000 0.438 554 K N -0.638 119.657 120.400 -0.176 0.000 1.980 554 K HA -0.181 4.139 4.320 0.000 0.000 0.208 554 K C 2.236 178.785 176.600 -0.085 0.000 1.043 554 K CA 1.171 57.369 56.287 -0.148 0.000 0.938 554 K CB -0.091 32.219 32.500 -0.316 0.000 0.724 554 K HN 0.274 nan 8.250 nan 0.000 0.438 555 H N 0.432 119.516 119.070 0.024 0.000 2.390 555 H HA -0.196 4.360 4.556 0.000 0.000 0.298 555 H C 2.469 177.819 175.328 0.036 0.000 1.106 555 H CA 1.414 57.476 56.048 0.024 0.000 1.297 555 H CB -1.006 28.772 29.762 0.026 0.000 1.375 555 H HN 0.412 nan 8.280 nan 0.000 0.509 556 C N 0.976 120.388 119.300 0.186 0.000 2.403 556 C HA -0.132 4.328 4.460 0.000 0.000 0.277 556 C C 2.855 177.902 174.990 0.096 0.000 1.248 556 C CA 0.728 59.848 59.018 0.170 0.000 1.762 556 C CB -1.437 26.455 27.740 0.255 0.000 2.014 556 C HN 0.416 nan 8.230 nan 0.000 0.486 557 L N -0.197 121.062 121.223 0.061 0.000 2.270 557 L HA -0.001 4.339 4.340 0.000 0.000 0.210 557 L C 2.603 179.420 176.870 -0.090 0.000 1.104 557 L CA 1.033 55.803 54.840 -0.118 0.000 0.804 557 L CB -0.714 41.239 42.059 -0.176 0.000 0.937 557 L HN 0.399 nan 8.230 nan 0.000 0.450 558 E N 0.370 120.568 120.200 -0.005 0.000 2.051 558 E HA -0.233 4.117 4.350 0.000 0.000 0.192 558 E C 2.295 178.897 176.600 0.004 0.000 0.991 558 E CA 1.406 57.813 56.400 0.013 0.000 0.799 558 E CB 0.137 29.887 29.700 0.083 0.000 0.748 558 E HN 0.342 nan 8.360 nan 0.000 0.449 559 R N 0.345 120.858 120.500 0.021 0.000 2.055 559 R HA 0.066 4.406 4.340 0.000 0.000 0.228 559 R C 1.053 177.361 176.300 0.013 0.000 1.143 559 R CA 0.782 56.898 56.100 0.026 0.000 0.945 559 R CB -0.160 30.165 30.300 0.042 0.000 0.841 559 R HN -0.126 nan 8.270 nan 0.000 0.429 560 S N 1.928 117.609 115.700 -0.031 0.000 3.065 560 S HA 0.062 4.532 4.470 0.000 0.000 0.311 560 S C 0.256 174.660 174.600 -0.327 0.000 1.204 560 S CA -0.116 58.002 58.200 -0.136 0.000 1.040 560 S CB 0.333 63.401 63.200 -0.220 0.000 1.436 560 S HN 0.260 nan 8.310 nan 0.000 0.532 561 E N 1.518 121.620 120.200 -0.163 0.000 2.170 561 E HA -0.077 4.273 4.350 0.000 0.000 0.191 561 E C 1.489 177.942 176.600 -0.245 0.000 0.981 561 E CA 0.629 56.922 56.400 -0.178 0.000 0.830 561 E CB -0.195 29.475 29.700 -0.049 0.000 0.775 561 E HN 0.848 nan 8.360 nan 0.000 0.470 562 F N 1.034 120.920 119.950 -0.106 0.000 2.154 562 F HA -0.195 4.332 4.527 0.000 0.000 0.301 562 F C 1.787 177.464 175.800 -0.205 0.000 1.087 562 F CA 0.965 58.888 58.000 -0.127 0.000 1.274 562 F CB -0.711 38.230 39.000 -0.099 0.000 1.009 562 F HN -0.101 nan 8.300 nan 0.000 0.485 563 L N -0.232 120.295 121.223 -1.161 0.000 2.263 563 L HA -0.193 4.147 4.340 0.000 0.000 0.216 563 L C 2.177 178.714 176.870 -0.554 0.000 1.111 563 L CA 1.167 55.483 54.840 -0.873 0.000 0.773 563 L CB -0.433 41.016 42.059 -1.018 0.000 0.906 563 L HN 0.387 nan 8.230 nan 0.000 0.439 564 L N -2.056 118.908 121.223 -0.431 0.000 2.547 564 L HA 0.024 4.364 4.340 0.000 0.000 0.218 564 L C 2.244 179.002 176.870 -0.186 0.000 1.048 564 L CA 0.150 54.809 54.840 -0.302 0.000 0.859 564 L CB 0.061 41.956 42.059 -0.274 0.000 1.128 564 L HN 0.059 nan 8.230 nan 0.000 0.483 565 E N 0.702 120.817 120.200 -0.143 0.000 2.153 565 E HA -0.215 4.135 4.350 0.000 0.000 0.194 565 E C 1.261 177.832 176.600 -0.048 0.000 0.988 565 E CA 1.028 57.388 56.400 -0.066 0.000 0.811 565 E CB 0.081 29.770 29.700 -0.019 0.000 0.746 565 E HN 0.333 nan 8.360 nan 0.000 0.466 566 K N 0.101 120.460 120.400 -0.067 0.000 2.372 566 K HA 0.184 4.504 4.320 0.000 0.000 0.200 566 K C -0.417 176.117 176.600 -0.111 0.000 1.022 566 K CA -0.163 56.092 56.287 -0.054 0.000 1.125 566 K CB 0.513 32.995 32.500 -0.031 0.000 0.855 566 K HN -0.047 nan 8.250 nan 0.000 0.524 567 R N 0.521 120.932 120.500 -0.149 0.000 3.205 567 R HA -0.198 4.142 4.340 0.000 0.000 0.249 567 R C 0.398 176.570 176.300 -0.213 0.000 0.937 567 R CA 0.158 56.170 56.100 -0.146 0.000 0.641 567 R CB -2.280 27.987 30.300 -0.055 0.000 1.114 567 R HN 0.301 nan 8.270 nan 0.000 0.451 568 I N -0.025 120.322 120.570 -0.372 0.000 2.512 568 I HA -0.125 4.045 4.170 0.000 0.000 0.247 568 I C 2.270 178.226 176.117 -0.269 0.000 1.094 568 I CA 0.852 61.834 61.300 -0.529 0.000 1.427 568 I CB -0.088 37.428 38.000 -0.806 0.000 1.149 568 I HN 0.329 nan 8.210 nan 0.000 0.438 569 I N 0.393 120.772 120.570 -0.318 0.000 2.953 569 I HA -0.232 3.939 4.170 0.000 0.000 0.271 569 I C 1.464 177.531 176.117 -0.084 0.000 1.286 569 I CA 1.160 62.319 61.300 -0.236 0.000 1.449 569 I CB -0.692 36.954 38.000 -0.590 0.000 1.086 569 I HN 0.430 nan 8.210 nan 0.000 0.483 570 Q N 0.946 120.700 119.800 -0.078 0.000 2.115 570 Q HA 0.357 4.697 4.340 0.000 0.000 0.249 570 Q C 0.176 176.199 176.000 0.039 0.000 0.830 570 Q CA -0.391 55.407 55.803 -0.009 0.000 1.104 570 Q CB 0.399 29.115 28.738 -0.036 0.000 1.207 570 Q HN 0.302 nan 8.270 nan 0.000 0.464 571 S N -0.710 115.041 115.700 0.085 0.000 2.525 571 S HA 0.559 5.029 4.470 0.000 0.000 0.290 571 S C 1.155 175.859 174.600 0.173 0.000 1.152 571 S CA 0.019 58.319 58.200 0.168 0.000 1.072 571 S CB 1.286 64.694 63.200 0.346 0.000 1.027 571 S HN 0.451 nan 8.310 nan 0.000 0.500 572 G N 4.139 113.021 108.800 0.136 0.000 2.440 572 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 572 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 572 G C 1.326 176.279 174.900 0.089 0.000 1.154 572 G CA 0.856 46.018 45.100 0.103 0.000 0.767 572 G HN 0.718 nan 8.290 nan 0.000 0.552 573 I N 2.026 122.657 120.570 0.103 0.000 2.163 573 I HA -0.214 3.956 4.170 0.000 0.000 0.243 573 I C 3.307 179.515 176.117 0.150 0.000 1.085 573 I CA 1.318 62.642 61.300 0.039 0.000 1.347 573 I CB -1.520 36.426 38.000 -0.089 0.000 1.044 573 I HN 0.275 nan 8.210 nan 0.000 0.408 574 A N 1.373 124.402 122.820 0.348 0.000 1.884 574 A HA -0.218 4.102 4.320 0.000 0.000 0.219 574 A C 2.449 180.153 177.584 0.201 0.000 1.197 574 A CA 1.802 54.046 52.037 0.344 0.000 0.637 574 A CB -1.020 18.156 19.000 0.293 0.000 0.827 574 A HN 0.423 nan 8.150 nan 0.000 0.450 575 L N -1.356 119.961 121.223 0.156 0.000 2.056 575 L HA -0.156 4.184 4.340 0.000 0.000 0.207 575 L C 2.587 179.504 176.870 0.079 0.000 1.078 575 L CA 1.115 56.035 54.840 0.133 0.000 0.749 575 L CB -0.579 41.555 42.059 0.126 0.000 0.901 575 L HN 0.469 nan 8.230 nan 0.000 0.433 576 L N 0.249 121.461 121.223 -0.019 0.000 1.989 576 L HA -0.240 4.100 4.340 0.000 0.000 0.211 576 L C 2.394 179.204 176.870 -0.099 0.000 1.071 576 L CA 1.815 56.552 54.840 -0.171 0.000 0.749 576 L CB -0.682 41.183 42.059 -0.323 0.000 0.890 576 L HN 0.097 nan 8.230 nan 0.000 0.431 577 L N -1.206 119.973 121.223 -0.073 0.000 2.043 577 L HA -0.307 4.033 4.340 0.000 0.000 0.212 577 L C 2.693 179.622 176.870 0.098 0.000 1.075 577 L CA 2.126 56.935 54.840 -0.051 0.000 0.752 577 L CB -0.562 41.488 42.059 -0.015 0.000 0.891 577 L HN 0.453 nan 8.230 nan 0.000 0.432 578 M N -0.620 119.080 119.600 0.167 0.000 2.202 578 M HA -0.235 4.245 4.480 0.000 0.000 0.262 578 M C 2.130 178.678 176.300 0.413 0.000 1.063 578 M CA 1.732 57.228 55.300 0.327 0.000 1.097 578 M CB 0.023 32.812 32.600 0.315 0.000 1.382 578 M HN 0.218 nan 8.290 nan 0.000 0.413 579 L N -0.005 121.382 121.223 0.273 0.000 2.044 579 L HA -0.183 4.157 4.340 0.000 0.000 0.205 579 L C 2.395 179.489 176.870 0.374 0.000 1.075 579 L CA 0.604 55.640 54.840 0.327 0.000 0.747 579 L CB -0.632 41.596 42.059 0.282 0.000 0.903 579 L HN 0.325 nan 8.230 nan 0.000 0.435 580 I N -0.793 119.909 120.570 0.221 0.000 2.248 580 I HA -0.377 3.793 4.170 0.000 0.000 0.248 580 I C 2.337 178.559 176.117 0.175 0.000 1.107 580 I CA 1.779 63.141 61.300 0.104 0.000 1.373 580 I CB -1.258 36.751 38.000 0.014 0.000 1.055 580 I HN 0.597 nan 8.210 nan 0.000 0.418 581 W N 1.092 122.390 121.300 -0.002 0.000 2.354 581 W HA -0.281 4.379 4.660 0.000 0.000 0.315 581 W C 2.429 178.840 176.519 -0.180 0.000 1.206 581 W CA 1.653 58.902 57.345 -0.160 0.000 1.290 581 W CB -0.239 29.033 29.460 -0.313 0.000 1.152 581 W HN 0.075 nan 8.180 nan 0.000 0.489 582 Y N -0.150 120.184 120.300 0.056 0.000 2.226 582 Y HA 0.134 4.684 4.550 0.000 0.000 0.281 582 Y C 1.333 177.236 175.900 0.004 0.000 1.107 582 Y CA 0.444 58.528 58.100 -0.027 0.000 1.109 582 Y CB -1.363 37.153 38.460 0.094 0.000 1.047 582 Y HN -0.497 nan 8.280 nan 0.000 0.494 583 R N 2.209 122.869 120.500 0.266 0.000 2.457 583 R HA -0.102 4.238 4.340 0.000 0.000 0.274 583 R C -2.569 173.850 176.300 0.199 0.000 0.935 583 R CA -0.400 55.790 56.100 0.150 0.000 1.115 583 R CB -1.071 29.316 30.300 0.144 0.000 0.860 583 R HN 0.153 nan 8.270 nan 0.000 0.426 584 P HA 0.032 nan 4.420 nan 0.000 0.274 584 P C 0.876 178.326 177.300 0.250 0.000 1.237 584 P CA -0.381 62.786 63.100 0.111 0.000 0.793 584 P CB 0.612 32.336 31.700 0.040 0.000 0.977 585 V N 1.793 121.812 119.914 0.175 0.000 2.343 585 V HA -0.289 3.831 4.120 0.000 0.000 0.247 585 V C 2.323 178.593 176.094 0.293 0.000 1.051 585 V CA 2.648 65.073 62.300 0.207 0.000 1.036 585 V CB -1.666 30.201 31.823 0.074 0.000 0.654 585 V HN 0.676 nan 8.190 nan 0.000 0.451 586 A N -0.265 122.660 122.820 0.176 0.000 1.948 586 A HA -0.289 4.031 4.320 0.000 0.000 0.220 586 A C 2.011 179.689 177.584 0.157 0.000 1.177 586 A CA 1.966 54.089 52.037 0.143 0.000 0.636 586 A CB -0.575 18.477 19.000 0.086 0.000 0.815 586 A HN 0.654 nan 8.150 nan 0.000 0.449 587 E N -1.645 118.628 120.200 0.120 0.000 2.533 587 E HA 0.015 4.365 4.350 0.000 0.000 0.201 587 E C -0.848 175.682 176.600 -0.116 0.000 1.097 587 E CA -0.096 56.288 56.400 -0.028 0.000 0.887 587 E CB -0.160 29.362 29.700 -0.296 0.000 0.855 587 E HN 0.644 nan 8.360 nan 0.000 0.540 588 F N 0.181 120.201 119.950 0.117 0.000 2.538 588 F HA 0.435 4.962 4.527 0.000 0.000 0.325 588 F C 0.462 176.329 175.800 0.111 0.000 1.066 588 F CA -1.390 56.696 58.000 0.144 0.000 0.946 588 F CB 0.928 40.014 39.000 0.142 0.000 1.199 588 F HN -0.235 nan 8.300 nan 0.000 0.473 589 A N 2.236 125.226 122.820 0.285 0.000 2.584 589 A HA -0.025 4.295 4.320 0.000 0.000 0.239 589 A C 1.533 179.217 177.584 0.168 0.000 1.043 589 A CA -0.014 52.127 52.037 0.173 0.000 0.756 589 A CB 0.084 19.161 19.000 0.129 0.000 0.963 589 A HN 0.964 nan 8.150 nan 0.000 0.511 590 Q N 2.326 122.198 119.800 0.121 0.000 2.197 590 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 590 Q C 2.147 178.201 176.000 0.091 0.000 0.993 590 Q CA 2.533 58.395 55.803 0.100 0.000 0.883 590 Q CB -0.084 28.698 28.738 0.074 0.000 0.916 590 Q HN 1.039 nan 8.270 nan 0.000 0.418 591 S N 0.012 115.764 115.700 0.087 0.000 2.345 591 S HA -0.121 4.349 4.470 0.000 0.000 0.219 591 S C 1.803 176.455 174.600 0.087 0.000 1.031 591 S CA 0.989 59.235 58.200 0.076 0.000 0.984 591 S CB -0.401 62.837 63.200 0.064 0.000 0.874 591 S HN 0.514 nan 8.310 nan 0.000 0.451 592 I N 1.019 121.658 120.570 0.116 0.000 3.605 592 I HA 0.050 4.220 4.170 0.000 0.000 0.301 592 I C 2.233 178.412 176.117 0.103 0.000 1.267 592 I CA 0.168 61.544 61.300 0.126 0.000 1.236 592 I CB -0.210 37.900 38.000 0.184 0.000 1.010 592 I HN 0.473 nan 8.210 nan 0.000 0.491 593 Q N -0.065 119.794 119.800 0.098 0.000 2.083 593 Q HA -0.174 4.166 4.340 0.000 0.000 0.198 593 Q C 2.429 178.440 176.000 0.018 0.000 0.969 593 Q CA 1.853 57.689 55.803 0.056 0.000 0.838 593 Q CB -0.016 28.776 28.738 0.089 0.000 0.900 593 Q HN 0.673 nan 8.270 nan 0.000 0.436 594 S N 0.979 116.702 115.700 0.040 0.000 2.365 594 S HA -0.241 4.229 4.470 0.000 0.000 0.225 594 S C 1.846 176.469 174.600 0.039 0.000 1.039 594 S CA 1.218 59.438 58.200 0.033 0.000 1.033 594 S CB -0.349 62.874 63.200 0.038 0.000 0.887 594 S HN 0.309 nan 8.310 nan 0.000 0.447 595 R N 0.368 120.907 120.500 0.065 0.000 2.066 595 R HA 0.135 4.475 4.340 0.000 0.000 0.232 595 R C 2.253 178.636 176.300 0.139 0.000 1.131 595 R CA 1.295 57.471 56.100 0.127 0.000 0.955 595 R CB -0.692 29.709 30.300 0.169 0.000 0.851 595 R HN 0.352 nan 8.270 nan 0.000 0.432 596 I N 0.708 121.268 120.570 -0.016 0.000 2.315 596 I HA -0.262 3.908 4.170 0.000 0.000 0.251 596 I C 2.144 178.231 176.117 -0.050 0.000 1.125 596 I CA 1.254 62.452 61.300 -0.170 0.000 1.392 596 I CB -0.326 37.297 38.000 -0.629 0.000 1.065 596 I HN -0.052 nan 8.210 nan 0.000 0.424 597 V N -0.141 119.759 119.914 -0.022 0.000 2.270 597 V HA -0.227 3.893 4.120 0.000 0.000 0.245 597 V C 1.732 177.839 176.094 0.023 0.000 1.043 597 V CA 1.506 63.802 62.300 -0.008 0.000 1.014 597 V CB -0.776 31.041 31.823 -0.011 0.000 0.645 597 V HN 0.413 nan 8.190 nan 0.000 0.447 598 E N -1.737 118.476 120.200 0.022 0.000 2.381 598 E HA -0.151 4.199 4.350 0.000 0.000 0.198 598 E C 1.040 177.563 176.600 -0.129 0.000 1.204 598 E CA 0.539 56.904 56.400 -0.059 0.000 0.998 598 E CB -0.217 29.435 29.700 -0.080 0.000 1.080 598 E HN 0.765 nan 8.360 nan 0.000 0.481 599 W N -1.054 120.225 121.300 -0.035 0.000 2.804 599 W HA 0.154 4.814 4.660 0.000 0.000 0.205 599 W C 1.633 178.156 176.519 0.007 0.000 0.994 599 W CA -0.279 57.058 57.345 -0.013 0.000 1.269 599 W CB 0.717 30.159 29.460 -0.031 0.000 0.761 599 W HN -0.139 nan 8.180 nan 0.000 0.745 600 K N 0.671 121.192 120.400 0.202 0.000 2.432 600 K HA -0.009 4.311 4.320 0.000 0.000 0.196 600 K C 1.087 177.732 176.600 0.074 0.000 1.038 600 K CA 1.047 57.401 56.287 0.111 0.000 0.986 600 K CB 0.186 32.685 32.500 -0.002 0.000 0.782 600 K HN 0.258 nan 8.250 nan 0.000 0.485 601 E N 0.484 120.715 120.200 0.051 0.000 2.065 601 E HA -0.092 4.258 4.350 0.000 0.000 0.191 601 E C 1.897 178.509 176.600 0.020 0.000 0.960 601 E CA 0.254 56.660 56.400 0.010 0.000 0.824 601 E CB -0.023 29.658 29.700 -0.031 0.000 0.793 601 E HN 0.023 nan 8.360 nan 0.000 0.459 602 R N 1.520 121.998 120.500 -0.037 0.000 2.140 602 R HA -0.203 4.137 4.340 0.000 0.000 0.250 602 R C 1.904 178.239 176.300 0.058 0.000 1.150 602 R CA 1.435 57.484 56.100 -0.083 0.000 0.966 602 R CB -0.729 29.386 30.300 -0.308 0.000 0.869 602 R HN 0.117 nan 8.270 nan 0.000 0.445 603 L N 0.604 121.962 121.223 0.225 0.000 2.109 603 L HA -0.026 4.314 4.340 0.000 0.000 0.207 603 L C 2.009 179.164 176.870 0.475 0.000 1.086 603 L CA 2.109 57.211 54.840 0.436 0.000 0.760 603 L CB -0.837 41.584 42.059 0.603 0.000 0.910 603 L HN 0.296 nan 8.230 nan 0.000 0.437 604 D N 0.056 120.635 120.400 0.298 0.000 2.144 604 D HA -0.222 4.418 4.640 0.000 0.000 0.200 604 D C 1.668 178.038 176.300 0.116 0.000 0.978 604 D CA 1.002 55.120 54.000 0.196 0.000 0.833 604 D CB 0.076 40.905 40.800 0.049 0.000 0.961 604 D HN 0.083 nan 8.370 nan 0.000 0.470 605 K N 0.102 120.534 120.400 0.053 0.000 3.100 605 K HA 0.051 4.372 4.320 0.000 0.000 0.256 605 K C 0.350 176.902 176.600 -0.079 0.000 1.146 605 K CA 0.215 56.492 56.287 -0.017 0.000 1.233 605 K CB 0.103 32.580 32.500 -0.039 0.000 1.226 605 K HN -0.017 nan 8.250 nan 0.000 0.442 606 E N -0.710 119.422 120.200 -0.112 0.000 2.370 606 E HA 0.094 4.444 4.350 0.000 0.000 0.195 606 E C -0.836 175.275 176.600 -0.816 0.000 1.001 606 E CA 0.263 56.383 56.400 -0.467 0.000 1.531 606 E CB 0.506 29.898 29.700 -0.514 0.000 2.982 606 E HN 0.118 nan 8.360 nan 0.000 1.057 607 F N 0.578 120.587 119.950 0.097 0.000 2.631 607 F HA 0.372 4.899 4.527 0.000 0.000 0.308 607 F C 0.127 176.049 175.800 0.202 0.000 1.097 607 F CA -1.025 57.050 58.000 0.125 0.000 0.952 607 F CB 1.682 40.720 39.000 0.062 0.000 1.307 607 F HN -0.234 nan 8.300 nan 0.000 0.450 608 S N 0.974 116.896 115.700 0.369 0.000 2.621 608 S HA 0.548 5.019 4.470 0.000 0.000 0.302 608 S C 0.453 175.243 174.600 0.316 0.000 1.093 608 S CA -0.704 57.657 58.200 0.268 0.000 1.017 608 S CB 1.482 64.778 63.200 0.160 0.000 1.077 608 S HN 0.548 nan 8.310 nan 0.000 0.517 609 L N 2.442 123.799 121.223 0.223 0.000 2.089 609 L HA -0.138 4.202 4.340 0.000 0.000 0.213 609 L C 2.905 179.914 176.870 0.232 0.000 1.079 609 L CA 2.362 57.333 54.840 0.219 0.000 0.758 609 L CB -1.418 40.696 42.059 0.091 0.000 0.891 609 L HN 0.950 nan 8.230 nan 0.000 0.433 610 S N -1.887 113.914 115.700 0.168 0.000 2.357 610 S HA -0.099 4.371 4.470 0.000 0.000 0.221 610 S C 2.041 176.732 174.600 0.151 0.000 1.031 610 S CA 0.902 59.178 58.200 0.127 0.000 0.982 610 S CB -0.987 62.261 63.200 0.079 0.000 0.853 610 S HN 0.163 nan 8.310 nan 0.000 0.458 611 V N 1.146 121.172 119.914 0.186 0.000 2.324 611 V HA -0.231 3.889 4.120 0.000 0.000 0.250 611 V C 2.256 178.469 176.094 0.198 0.000 1.060 611 V CA 2.273 64.691 62.300 0.196 0.000 1.042 611 V CB -0.988 30.989 31.823 0.256 0.000 0.650 611 V HN 0.556 nan 8.190 nan 0.000 0.450 612 Y N 0.841 121.214 120.300 0.121 0.000 2.133 612 Y HA -0.245 4.305 4.550 0.000 0.000 0.287 612 Y C 2.715 178.660 175.900 0.074 0.000 1.134 612 Y CA 1.962 60.088 58.100 0.044 0.000 1.133 612 Y CB -0.493 38.016 38.460 0.081 0.000 0.987 612 Y HN 0.272 nan 8.280 nan 0.000 0.502 613 Q N 0.110 119.981 119.800 0.119 0.000 2.217 613 Q HA -0.292 4.048 4.340 0.000 0.000 0.209 613 Q C 2.249 178.258 176.000 0.016 0.000 0.988 613 Q CA 2.111 57.937 55.803 0.038 0.000 0.878 613 Q CB -0.234 28.554 28.738 0.084 0.000 0.909 613 Q HN 0.441 nan 8.270 nan 0.000 0.424 614 K N 0.347 120.774 120.400 0.045 0.000 2.097 614 K HA -0.096 4.224 4.320 0.000 0.000 0.205 614 K C 1.977 178.647 176.600 0.117 0.000 1.050 614 K CA 0.969 57.327 56.287 0.118 0.000 0.938 614 K CB 0.071 32.636 32.500 0.107 0.000 0.718 614 K HN 0.169 nan 8.250 nan 0.000 0.442 615 M N 0.435 120.024 119.600 -0.020 0.000 2.132 615 M HA -0.140 4.340 4.480 0.000 0.000 0.263 615 M C 1.951 178.201 176.300 -0.084 0.000 1.065 615 M CA 1.411 56.674 55.300 -0.062 0.000 1.122 615 M CB 0.000 32.497 32.600 -0.173 0.000 1.365 615 M HN -0.035 nan 8.290 nan 0.000 0.411 616 K N -0.533 119.756 120.400 -0.186 0.000 2.362 616 K HA -0.121 4.199 4.320 0.000 0.000 0.200 616 K C 1.707 178.335 176.600 0.047 0.000 1.046 616 K CA 1.074 57.294 56.287 -0.112 0.000 0.952 616 K CB -0.118 32.288 32.500 -0.156 0.000 0.753 616 K HN 0.254 nan 8.250 nan 0.000 0.466 617 F N 2.250 122.157 119.950 -0.072 0.000 2.220 617 F HA 0.008 4.535 4.527 0.000 0.000 0.290 617 F C 1.683 177.473 175.800 -0.017 0.000 1.080 617 F CA 0.861 58.836 58.000 -0.040 0.000 1.318 617 F CB -0.282 38.700 39.000 -0.029 0.000 1.063 617 F HN -0.033 nan 8.300 nan 0.000 0.498 618 N N 0.614 119.267 118.700 -0.078 0.000 2.272 618 N HA -0.141 4.599 4.740 0.000 0.000 0.185 618 N C 1.992 177.435 175.510 -0.112 0.000 1.014 618 N CA 1.516 54.471 53.050 -0.157 0.000 0.870 618 N CB -0.464 38.028 38.487 0.007 0.000 0.975 618 N HN 0.260 nan 8.380 nan 0.000 0.433 619 V N 1.140 121.030 119.914 -0.041 0.000 2.453 619 V HA -0.060 4.060 4.120 0.000 0.000 0.247 619 V C 2.360 178.500 176.094 0.077 0.000 1.048 619 V CA 1.509 63.831 62.300 0.037 0.000 1.049 619 V CB -0.689 31.142 31.823 0.015 0.000 0.672 619 V HN 0.259 nan 8.190 nan 0.000 0.457 620 A N -0.766 122.004 122.820 -0.082 0.000 2.014 620 A HA -0.070 4.250 4.320 0.000 0.000 0.218 620 A C 2.073 179.464 177.584 -0.322 0.000 1.163 620 A CA 1.212 53.095 52.037 -0.257 0.000 0.652 620 A CB -0.317 18.506 19.000 -0.294 0.000 0.808 620 A HN 0.386 nan 8.150 nan 0.000 0.449 621 M N -1.386 117.982 119.600 -0.387 0.000 2.595 621 M HA 0.123 4.603 4.480 0.000 0.000 0.248 621 M C 1.655 177.881 176.300 -0.123 0.000 1.119 621 M CA 0.807 55.893 55.300 -0.356 0.000 1.079 621 M CB -0.965 31.279 32.600 -0.593 0.000 1.472 621 M HN 0.744 nan 8.290 nan 0.000 0.501 622 G N 1.275 110.073 108.800 -0.004 0.000 2.179 622 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 622 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 622 G C 0.427 175.368 174.900 0.068 0.000 0.977 622 G CA 0.519 45.690 45.100 0.117 0.000 0.641 622 G HN 0.509 nan 8.290 nan 0.000 0.533 623 I N 0.071 120.637 120.570 -0.007 0.000 3.223 623 I HA 0.758 4.928 4.170 0.000 0.000 0.317 623 I C 1.079 177.216 176.117 0.034 0.000 1.050 623 I CA -0.131 61.172 61.300 0.004 0.000 1.069 623 I CB 0.209 38.196 38.000 -0.022 0.000 1.406 623 I HN 0.410 nan 8.210 nan 0.000 0.596 624 G N 1.119 109.947 108.800 0.045 0.000 2.464 624 G HA2 0.246 4.206 3.960 0.000 0.000 0.231 624 G HA3 0.246 4.206 3.960 0.000 0.000 0.231 624 G C 1.081 176.030 174.900 0.083 0.000 1.267 624 G CA 0.188 45.330 45.100 0.070 0.000 0.863 624 G HN 0.930 nan 8.290 nan 0.000 0.559 625 V N 1.274 121.255 119.914 0.111 0.000 2.453 625 V HA 0.047 4.167 4.120 0.000 0.000 0.247 625 V C 1.649 177.820 176.094 0.128 0.000 1.048 625 V CA 1.045 63.417 62.300 0.120 0.000 1.049 625 V CB -0.709 31.202 31.823 0.146 0.000 0.672 625 V HN 0.492 nan 8.190 nan 0.000 0.457 626 L N 2.046 123.365 121.223 0.160 0.000 2.536 626 L HA 0.489 4.829 4.340 0.000 0.000 0.242 626 L C -0.545 176.385 176.870 0.100 0.000 1.280 626 L CA -0.027 54.892 54.840 0.131 0.000 1.221 626 L CB -0.739 41.398 42.059 0.129 0.000 1.449 626 L HN 0.346 nan 8.230 nan 0.000 0.405 627 D N 0.000 120.456 120.400 0.093 0.000 6.856 627 D HA 0.000 4.640 4.640 0.000 0.000 0.175 627 D CA 0.000 54.048 54.000 0.080 0.000 0.868 627 D CB 0.000 40.844 40.800 0.073 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683