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 1svm_1_A 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 0.000 176.630 176.600 0.051 0.000 0.988 266 K CA 0.000 56.308 56.287 0.035 0.000 0.838 266 K CB 0.000 32.520 32.500 0.033 0.000 1.064 267 Q N 1.415 121.256 119.800 0.067 0.000 2.337 267 Q HA 0.568 4.909 4.340 0.000 0.000 0.266 267 Q C -1.010 175.073 176.000 0.138 0.000 1.023 267 Q CA -0.965 54.897 55.803 0.099 0.000 0.829 267 Q CB 2.047 30.840 28.738 0.092 0.000 1.306 267 Q HN 0.197 nan 8.270 nan 0.000 0.449 268 V N 2.508 122.533 119.914 0.186 0.000 2.740 268 V HA 0.072 4.192 4.120 0.000 0.000 0.303 268 V C 0.290 176.571 176.094 0.311 0.000 1.054 268 V CA -0.027 62.413 62.300 0.234 0.000 1.106 268 V CB 1.337 33.300 31.823 0.234 0.000 0.957 268 V HN 0.779 nan 8.190 nan 0.000 0.486 269 S N 3.722 119.582 115.700 0.267 0.000 2.404 269 S HA 0.191 4.661 4.470 0.000 0.000 0.309 269 S C 0.419 175.208 174.600 0.315 0.000 1.076 269 S CA -0.620 57.744 58.200 0.274 0.000 1.095 269 S CB 0.035 63.346 63.200 0.185 0.000 0.972 269 S HN 0.624 nan 8.310 nan 0.000 0.484 270 W N 4.261 125.590 121.300 0.049 0.000 2.388 270 W HA 0.060 4.720 4.660 0.000 0.000 0.294 270 W C 2.318 178.838 176.519 0.001 0.000 1.212 270 W CA 0.536 57.894 57.345 0.022 0.000 1.271 270 W CB -0.402 29.072 29.460 0.024 0.000 1.126 270 W HN 0.650 nan 8.180 nan 0.000 0.535 271 K N 0.380 120.936 120.400 0.260 0.000 2.103 271 K HA -0.189 4.131 4.320 0.000 0.000 0.207 271 K C 1.921 178.602 176.600 0.136 0.000 1.048 271 K CA 1.402 57.783 56.287 0.157 0.000 0.930 271 K CB -0.501 32.071 32.500 0.119 0.000 0.716 271 K HN 0.163 nan 8.250 nan 0.000 0.444 272 L N 0.285 121.602 121.223 0.158 0.000 2.093 272 L HA -0.162 4.178 4.340 0.000 0.000 0.208 272 L C 2.284 179.268 176.870 0.190 0.000 1.085 272 L CA 0.692 55.670 54.840 0.229 0.000 0.755 272 L CB -0.196 42.027 42.059 0.274 0.000 0.904 272 L HN 0.050 nan 8.230 nan 0.000 0.435 273 V N -0.758 119.111 119.914 -0.075 0.000 2.358 273 V HA -0.273 3.847 4.120 0.000 0.000 0.246 273 V C 2.521 178.512 176.094 -0.171 0.000 1.047 273 V CA 2.263 64.292 62.300 -0.452 0.000 1.035 273 V CB -0.724 30.682 31.823 -0.696 0.000 0.658 273 V HN 0.460 nan 8.190 nan 0.000 0.452 274 T N -0.425 114.098 114.554 -0.052 0.000 2.746 274 T HA -0.252 4.098 4.350 0.000 0.000 0.267 274 T C 1.883 176.588 174.700 0.008 0.000 1.039 274 T CA 1.875 63.968 62.100 -0.011 0.000 1.142 274 T CB -0.225 68.669 68.868 0.044 0.000 0.866 274 T HN 0.683 nan 8.240 nan 0.000 0.444 275 E N -0.198 120.045 120.200 0.073 0.000 2.085 275 E HA -0.212 4.138 4.350 0.000 0.000 0.194 275 E C 2.049 178.699 176.600 0.083 0.000 0.994 275 E CA 1.105 57.568 56.400 0.105 0.000 0.801 275 E CB -0.270 29.541 29.700 0.185 0.000 0.743 275 E HN 0.630 nan 8.360 nan 0.000 0.453 276 Y N 0.820 121.099 120.300 -0.036 0.000 2.145 276 Y HA -0.175 4.376 4.550 0.000 0.000 0.286 276 Y C 2.090 177.848 175.900 -0.237 0.000 1.145 276 Y CA 1.783 59.751 58.100 -0.220 0.000 1.148 276 Y CB -0.684 37.548 38.460 -0.380 0.000 0.981 276 Y HN 0.140 nan 8.280 nan 0.000 0.507 277 A N 0.407 123.048 122.820 -0.299 0.000 1.902 277 A HA -0.187 4.133 4.320 0.000 0.000 0.217 277 A C 2.250 179.666 177.584 -0.280 0.000 1.181 277 A CA 1.962 53.800 52.037 -0.331 0.000 0.623 277 A CB -0.692 18.211 19.000 -0.162 0.000 0.818 277 A HN 0.506 nan 8.150 nan 0.000 0.443 278 M N -0.298 119.198 119.600 -0.174 0.000 2.086 278 M HA -0.131 4.349 4.480 0.000 0.000 0.261 278 M C 1.965 178.183 176.300 -0.137 0.000 1.067 278 M CA 1.476 56.707 55.300 -0.115 0.000 1.116 278 M CB -1.360 31.210 32.600 -0.049 0.000 1.348 278 M HN 0.519 nan 8.290 nan 0.000 0.407 279 E N -0.804 119.296 120.200 -0.166 0.000 2.153 279 E HA -0.116 4.234 4.350 0.000 0.000 0.194 279 E C 1.390 177.858 176.600 -0.221 0.000 0.988 279 E CA 1.347 57.673 56.400 -0.125 0.000 0.811 279 E CB -0.070 29.622 29.700 -0.013 0.000 0.746 279 E HN 0.464 nan 8.360 nan 0.000 0.466 280 T N 0.323 114.607 114.554 -0.451 0.000 3.086 280 T HA 0.074 4.424 4.350 0.000 0.000 0.250 280 T C 0.123 174.667 174.700 -0.261 0.000 1.074 280 T CA -0.143 61.707 62.100 -0.417 0.000 0.988 280 T CB 0.168 68.602 68.868 -0.724 0.000 0.988 280 T HN 0.112 nan 8.240 nan 0.000 0.530 281 K N 0.373 120.645 120.400 -0.212 0.000 3.077 281 K HA -0.176 4.144 4.320 0.000 0.000 0.264 281 K C -0.025 176.492 176.600 -0.138 0.000 1.008 281 K CA -0.016 56.187 56.287 -0.140 0.000 0.740 281 K CB -2.306 30.138 32.500 -0.094 0.000 1.273 281 K HN 0.448 nan 8.250 nan 0.000 0.477 282 C N 2.694 121.884 119.300 -0.183 0.000 2.442 282 C HA 0.141 4.601 4.460 0.000 0.000 0.362 282 C C 1.184 176.114 174.990 -0.100 0.000 1.242 282 C CA -0.090 58.841 59.018 -0.145 0.000 1.741 282 C CB -0.168 27.462 27.740 -0.183 0.000 2.378 282 C HN 0.550 nan 8.230 nan 0.000 0.549 283 D N 3.101 123.459 120.400 -0.070 0.000 2.462 283 D HA 0.087 4.728 4.640 0.000 0.000 0.221 283 D C -0.220 176.058 176.300 -0.037 0.000 1.173 283 D CA 0.047 54.017 54.000 -0.050 0.000 0.831 283 D CB -0.090 40.684 40.800 -0.043 0.000 1.001 283 D HN 0.588 nan 8.370 nan 0.000 0.499 284 D N 0.901 121.279 120.400 -0.038 0.000 2.414 284 D HA 0.105 4.745 4.640 0.000 0.000 0.232 284 D C 1.377 177.664 176.300 -0.022 0.000 1.070 284 D CA -0.638 53.349 54.000 -0.023 0.000 0.839 284 D CB 2.309 43.096 40.800 -0.020 0.000 1.079 284 D HN -0.242 nan 8.370 nan 0.000 0.521 285 V N 4.548 124.454 119.914 -0.014 0.000 2.287 285 V HA -0.240 3.880 4.120 0.000 0.000 0.248 285 V C 2.561 178.653 176.094 -0.005 0.000 1.053 285 V CA 1.364 63.657 62.300 -0.012 0.000 1.027 285 V CB -0.431 31.389 31.823 -0.004 0.000 0.646 285 V HN 0.637 nan 8.190 nan 0.000 0.447 286 L N -0.903 120.321 121.223 0.001 0.000 2.083 286 L HA -0.171 4.169 4.340 0.000 0.000 0.209 286 L C 2.453 179.325 176.870 0.003 0.000 1.083 286 L CA 1.267 56.111 54.840 0.007 0.000 0.752 286 L CB -0.520 41.544 42.059 0.008 0.000 0.899 286 L HN 0.363 nan 8.230 nan 0.000 0.433 287 L N -0.312 120.909 121.223 -0.004 0.000 2.046 287 L HA -0.213 4.127 4.340 0.000 0.000 0.208 287 L C 2.256 179.125 176.870 -0.002 0.000 1.077 287 L CA 1.581 56.417 54.840 -0.006 0.000 0.747 287 L CB -0.505 41.547 42.059 -0.012 0.000 0.896 287 L HN 0.124 nan 8.230 nan 0.000 0.432 288 L N -1.167 120.053 121.223 -0.006 0.000 2.017 288 L HA -0.224 4.116 4.340 0.000 0.000 0.208 288 L C 2.548 179.409 176.870 -0.014 0.000 1.073 288 L CA 1.827 56.670 54.840 0.005 0.000 0.745 288 L CB -0.378 41.659 42.059 -0.036 0.000 0.894 288 L HN 0.433 nan 8.230 nan 0.000 0.432 289 L N 0.253 121.475 121.223 -0.003 0.000 2.012 289 L HA -0.134 4.206 4.340 0.000 0.000 0.210 289 L C 2.333 179.224 176.870 0.035 0.000 1.073 289 L CA 2.322 57.191 54.840 0.050 0.000 0.748 289 L CB -1.238 40.869 42.059 0.079 0.000 0.891 289 L HN 0.232 nan 8.230 nan 0.000 0.431 290 G N -1.073 107.729 108.800 0.004 0.000 2.418 290 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 290 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 290 G C 1.470 176.311 174.900 -0.098 0.000 1.158 290 G CA 0.973 46.061 45.100 -0.020 0.000 0.771 290 G HN 0.308 nan 8.290 nan 0.000 0.545 291 M N -0.680 118.846 119.600 -0.124 0.000 2.099 291 M HA 0.064 4.544 4.480 0.000 0.000 0.262 291 M C 2.320 178.197 176.300 -0.705 0.000 1.067 291 M CA 0.786 55.915 55.300 -0.285 0.000 1.124 291 M CB -1.131 31.428 32.600 -0.069 0.000 1.353 291 M HN 0.314 nan 8.290 nan 0.000 0.410 292 Y N 0.851 120.757 120.300 -0.657 0.000 2.293 292 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 292 Y C 2.211 177.800 175.900 -0.520 0.000 1.137 292 Y CA 1.283 58.910 58.100 -0.789 0.000 1.202 292 Y CB -0.356 37.654 38.460 -0.749 0.000 0.990 292 Y HN 0.102 nan 8.280 nan 0.000 0.537 293 L N -0.337 120.777 121.223 -0.182 0.000 2.191 293 L HA -0.206 4.134 4.340 0.000 0.000 0.212 293 L C 1.973 178.751 176.870 -0.153 0.000 1.103 293 L CA 1.301 56.111 54.840 -0.051 0.000 0.769 293 L CB -0.388 41.711 42.059 0.066 0.000 0.908 293 L HN 0.269 nan 8.230 nan 0.000 0.438 294 E N -0.430 119.608 120.200 -0.271 0.000 2.338 294 E HA -0.155 4.196 4.350 0.000 0.000 0.197 294 E C 1.658 178.194 176.600 -0.108 0.000 1.007 294 E CA 0.771 57.099 56.400 -0.120 0.000 0.849 294 E CB 0.048 29.634 29.700 -0.191 0.000 0.774 294 E HN 0.422 nan 8.360 nan 0.000 0.506 295 F N 1.381 121.156 119.950 -0.293 0.000 2.780 295 F HA -0.012 4.515 4.527 0.000 0.000 0.299 295 F C 2.388 178.198 175.800 0.017 0.000 1.146 295 F CA 0.436 58.215 58.000 -0.369 0.000 1.428 295 F CB -0.554 38.133 39.000 -0.522 0.000 1.115 295 F HN 0.060 nan 8.300 nan 0.000 0.583 296 Q N -0.238 119.566 119.800 0.007 0.000 2.291 296 Q HA -0.159 4.181 4.340 0.000 0.000 0.205 296 Q C -0.276 175.758 176.000 0.057 0.000 0.970 296 Q CA 1.088 56.846 55.803 -0.075 0.000 0.876 296 Q CB -0.571 27.965 28.738 -0.337 0.000 0.935 296 Q HN 0.306 nan 8.270 nan 0.000 0.455 297 Y N 1.525 122.075 120.300 0.417 0.000 2.335 297 Y HA 0.227 4.777 4.550 0.000 0.000 0.323 297 Y C 0.607 176.724 175.900 0.362 0.000 1.224 297 Y CA -1.096 57.225 58.100 0.369 0.000 1.241 297 Y CB 1.107 39.707 38.460 0.233 0.000 1.235 297 Y HN -0.022 nan 8.280 nan 0.000 0.492 298 S N 2.432 118.253 115.700 0.202 0.000 2.642 298 S HA -0.127 4.344 4.470 0.000 0.000 0.308 298 S C 0.829 175.175 174.600 -0.423 0.000 1.255 298 S CA -0.221 57.726 58.200 -0.422 0.000 1.057 298 S CB -0.268 62.758 63.200 -0.289 0.000 0.785 298 S HN 0.614 nan 8.310 nan 0.000 0.500 299 F N 2.901 122.370 119.950 -0.802 0.000 2.615 299 F HA 0.322 4.850 4.527 0.000 0.000 0.297 299 F C 1.638 177.213 175.800 -0.375 0.000 1.124 299 F CA 0.398 57.891 58.000 -0.844 0.000 1.451 299 F CB -0.545 37.832 39.000 -1.039 0.000 1.103 299 F HN 0.616 nan 8.300 nan 0.000 0.569 300 E N 0.560 120.278 120.200 -0.803 0.000 2.358 300 E HA 0.053 4.404 4.350 0.000 0.000 0.195 300 E C 0.917 177.390 176.600 -0.211 0.000 1.010 300 E CA 0.703 56.844 56.400 -0.433 0.000 0.856 300 E CB -0.086 29.284 29.700 -0.550 0.000 0.795 300 E HN 0.486 nan 8.360 nan 0.000 0.504 301 M N 0.478 119.965 119.600 -0.188 0.000 2.963 301 M HA 0.193 4.673 4.480 0.000 0.000 0.350 301 M C -0.829 175.468 176.300 -0.005 0.000 1.253 301 M CA -0.416 54.836 55.300 -0.081 0.000 0.856 301 M CB 1.280 33.831 32.600 -0.082 0.000 1.356 301 M HN -0.022 nan 8.290 nan 0.000 0.510 302 C N 1.390 120.719 119.300 0.048 0.000 2.264 302 C HA 0.336 4.796 4.460 0.000 0.000 0.324 302 C C 1.560 176.628 174.990 0.130 0.000 1.267 302 C CA -0.692 58.423 59.018 0.163 0.000 1.618 302 C CB 0.022 27.988 27.740 0.376 0.000 2.278 302 C HN 0.774 nan 8.230 nan 0.000 0.499 303 L N 5.848 127.119 121.223 0.080 0.000 2.056 303 L HA -0.006 4.334 4.340 0.000 0.000 0.207 303 L C 2.432 179.342 176.870 0.066 0.000 1.078 303 L CA 1.937 56.805 54.840 0.047 0.000 0.749 303 L CB -0.562 41.502 42.059 0.009 0.000 0.901 303 L HN 0.771 nan 8.230 nan 0.000 0.433 304 K N -1.381 119.061 120.400 0.070 0.000 2.103 304 K HA -0.186 4.135 4.320 0.000 0.000 0.207 304 K C 2.147 178.882 176.600 0.226 0.000 1.048 304 K CA 1.643 57.958 56.287 0.047 0.000 0.930 304 K CB -0.535 31.810 32.500 -0.259 0.000 0.716 304 K HN 0.424 nan 8.250 nan 0.000 0.444 305 C N 0.695 120.202 119.300 0.345 0.000 2.457 305 C HA 0.003 4.463 4.460 0.000 0.000 0.278 305 C C 2.504 177.562 174.990 0.114 0.000 1.309 305 C CA 0.294 59.519 59.018 0.345 0.000 1.735 305 C CB -0.557 27.401 27.740 0.362 0.000 1.992 305 C HN 0.402 nan 8.230 nan 0.000 0.493 306 I N 0.495 121.112 120.570 0.078 0.000 2.353 306 I HA -0.155 4.015 4.170 0.000 0.000 0.248 306 I C 2.256 178.358 176.117 -0.026 0.000 1.119 306 I CA 1.414 62.720 61.300 0.010 0.000 1.417 306 I CB -0.509 37.499 38.000 0.013 0.000 1.078 306 I HN 0.364 nan 8.210 nan 0.000 0.421 307 K N 0.922 121.321 120.400 -0.001 0.000 2.486 307 K HA -0.028 4.292 4.320 0.000 0.000 0.194 307 K C 0.021 176.595 176.600 -0.045 0.000 1.033 307 K CA 0.119 56.398 56.287 -0.013 0.000 1.004 307 K CB 0.172 32.680 32.500 0.012 0.000 0.798 307 K HN 0.048 nan 8.250 nan 0.000 0.495 308 K N 1.400 121.731 120.400 -0.115 0.000 3.311 308 K HA -0.221 4.099 4.320 0.000 0.000 0.270 308 K C 0.552 177.173 176.600 0.035 0.000 0.927 308 K CA 1.198 57.267 56.287 -0.363 0.000 0.706 308 K CB -1.564 30.597 32.500 -0.565 0.000 1.418 308 K HN 0.660 nan 8.250 nan 0.000 0.459 309 E N -0.660 119.668 120.200 0.213 0.000 2.140 309 E HA -0.058 4.292 4.350 0.000 0.000 0.191 309 E C 0.055 176.825 176.600 0.283 0.000 0.973 309 E CA 0.317 56.840 56.400 0.206 0.000 0.829 309 E CB 0.194 29.963 29.700 0.115 0.000 0.781 309 E HN 0.218 nan 8.360 nan 0.000 0.466 310 Q N 0.558 120.590 119.800 0.387 0.000 2.337 310 Q HA 0.243 4.583 4.340 0.000 0.000 0.264 310 Q C -2.259 173.741 176.000 -0.000 0.000 1.007 310 Q CA -2.176 53.762 55.803 0.224 0.000 0.727 310 Q CB 1.956 30.798 28.738 0.173 0.000 1.256 310 Q HN -0.034 nan 8.270 nan 0.000 0.467 311 P HA -0.198 nan 4.420 nan 0.000 0.217 311 P C 1.276 178.421 177.300 -0.257 0.000 1.148 311 P CA 1.524 64.143 63.100 -0.802 0.000 0.828 311 P CB 0.325 31.845 31.700 -0.300 0.000 0.783 312 S N -2.571 113.147 115.700 0.030 0.000 2.507 312 S HA -0.181 4.289 4.470 0.000 0.000 0.235 312 S C 1.798 176.668 174.600 0.450 0.000 0.988 312 S CA 1.123 59.454 58.200 0.218 0.000 0.944 312 S CB -1.073 62.186 63.200 0.099 0.000 0.762 312 S HN 0.293 nan 8.310 nan 0.000 0.526 313 H N 0.935 120.159 119.070 0.257 0.000 2.332 313 H HA 0.127 4.683 4.556 0.000 0.000 0.316 313 H C 1.896 177.482 175.328 0.430 0.000 1.069 313 H CA 0.874 57.176 56.048 0.424 0.000 1.484 313 H CB -0.687 29.244 29.762 0.281 0.000 1.496 313 H HN 0.418 nan 8.280 nan 0.000 0.623 314 Y N 0.681 121.184 120.300 0.339 0.000 2.403 314 Y HA 0.087 4.637 4.550 0.000 0.000 0.291 314 Y C 1.575 177.497 175.900 0.036 0.000 1.143 314 Y CA 0.861 59.079 58.100 0.197 0.000 1.257 314 Y CB -0.453 38.155 38.460 0.246 0.000 0.984 314 Y HN 0.063 nan 8.280 nan 0.000 0.550 315 K N -0.916 119.405 120.400 -0.131 0.000 2.418 315 K HA 0.033 4.353 4.320 0.000 0.000 0.195 315 K C 0.193 176.453 176.600 -0.566 0.000 1.035 315 K CA 0.813 56.911 56.287 -0.315 0.000 1.003 315 K CB -0.055 32.127 32.500 -0.529 0.000 0.793 315 K HN 0.459 nan 8.250 nan 0.000 0.494 316 Y N -2.355 117.889 120.300 -0.094 0.000 2.423 316 Y HA 0.108 4.659 4.550 0.000 0.000 0.257 316 Y C 1.819 177.355 175.900 -0.607 0.000 1.087 316 Y CA -0.416 57.566 58.100 -0.196 0.000 1.258 316 Y CB -0.130 38.329 38.460 -0.001 0.000 1.237 316 Y HN 0.138 nan 8.280 nan 0.000 0.517 317 H N 1.152 119.803 119.070 -0.699 0.000 2.265 317 H HA -0.263 4.293 4.556 0.000 0.000 0.293 317 H C 2.239 177.278 175.328 -0.482 0.000 1.089 317 H CA 2.030 57.613 56.048 -0.775 0.000 1.244 317 H CB 0.242 29.825 29.762 -0.299 0.000 1.355 317 H HN 0.465 nan 8.280 nan 0.000 0.485 318 E N 0.577 120.515 120.200 -0.436 0.000 2.058 318 E HA -0.246 4.104 4.350 0.000 0.000 0.194 318 E C 2.374 178.647 176.600 -0.545 0.000 0.997 318 E CA 1.550 57.407 56.400 -0.905 0.000 0.801 318 E CB -0.090 28.996 29.700 -1.024 0.000 0.746 318 E HN 0.400 nan 8.360 nan 0.000 0.450 319 K N -0.601 119.562 120.400 -0.395 0.000 2.147 319 K HA -0.177 4.143 4.320 0.000 0.000 0.205 319 K C 1.643 177.997 176.600 -0.411 0.000 1.049 319 K CA 1.547 57.621 56.287 -0.355 0.000 0.936 319 K CB -0.050 32.258 32.500 -0.321 0.000 0.722 319 K HN 0.338 nan 8.250 nan 0.000 0.446 320 H N -1.424 117.487 119.070 -0.265 0.000 2.551 320 H HA -0.038 4.518 4.556 0.000 0.000 0.271 320 H C 1.225 176.475 175.328 -0.130 0.000 0.984 320 H CA 0.247 56.151 56.048 -0.241 0.000 1.164 320 H CB 0.225 29.671 29.762 -0.527 0.000 1.437 320 H HN 0.268 nan 8.280 nan 0.000 0.550 321 Y N 2.493 122.767 120.300 -0.044 0.000 2.069 321 Y HA -0.330 4.220 4.550 0.000 0.000 0.278 321 Y C 2.528 178.496 175.900 0.114 0.000 1.175 321 Y CA 1.791 59.975 58.100 0.140 0.000 1.134 321 Y CB -0.566 38.071 38.460 0.294 0.000 0.965 321 Y HN 0.133 nan 8.280 nan 0.000 0.498 322 A N 0.184 122.902 122.820 -0.171 0.000 1.883 322 A HA -0.286 4.034 4.320 0.000 0.000 0.217 322 A C 2.217 179.735 177.584 -0.111 0.000 1.186 322 A CA 2.152 54.038 52.037 -0.252 0.000 0.624 322 A CB -1.191 17.763 19.000 -0.077 0.000 0.822 322 A HN 0.629 nan 8.150 nan 0.000 0.444 323 N N -0.075 118.637 118.700 0.019 0.000 2.188 323 N HA -0.038 4.703 4.740 0.000 0.000 0.184 323 N C 1.703 177.344 175.510 0.218 0.000 1.018 323 N CA 1.726 54.867 53.050 0.152 0.000 0.858 323 N CB -0.355 38.295 38.487 0.272 0.000 0.989 323 N HN 0.364 nan 8.380 nan 0.000 0.426 324 A N 0.220 123.106 122.820 0.111 0.000 1.933 324 A HA 0.076 4.397 4.320 0.000 0.000 0.218 324 A C 2.308 179.953 177.584 0.101 0.000 1.175 324 A CA 1.723 53.805 52.037 0.075 0.000 0.628 324 A CB -1.096 17.790 19.000 -0.190 0.000 0.814 324 A HN 0.403 nan 8.150 nan 0.000 0.444 325 A N 0.195 122.987 122.820 -0.046 0.000 1.908 325 A HA -0.121 4.199 4.320 0.000 0.000 0.218 325 A C 2.103 179.684 177.584 -0.005 0.000 1.181 325 A CA 1.642 53.625 52.037 -0.090 0.000 0.627 325 A CB -0.611 18.231 19.000 -0.263 0.000 0.818 325 A HN 0.518 nan 8.150 nan 0.000 0.445 326 I N -2.097 118.494 120.570 0.035 0.000 2.286 326 I HA -0.176 3.994 4.170 0.000 0.000 0.245 326 I C 2.335 178.515 176.117 0.105 0.000 1.104 326 I CA 1.315 62.652 61.300 0.062 0.000 1.397 326 I CB -0.390 37.658 38.000 0.080 0.000 1.072 326 I HN 0.416 nan 8.210 nan 0.000 0.417 327 F N 2.280 122.254 119.950 0.040 0.000 2.126 327 F HA -0.265 4.262 4.527 0.000 0.000 0.299 327 F C 2.477 178.278 175.800 0.002 0.000 1.096 327 F CA 1.440 59.466 58.000 0.043 0.000 1.255 327 F CB -0.252 38.847 39.000 0.166 0.000 0.997 327 F HN 0.012 nan 8.300 nan 0.000 0.479 328 A N -0.582 122.286 122.820 0.080 0.000 2.076 328 A HA -0.189 4.131 4.320 0.000 0.000 0.220 328 A C 1.772 179.287 177.584 -0.114 0.000 1.160 328 A CA 1.962 53.974 52.037 -0.042 0.000 0.653 328 A CB -0.734 18.250 19.000 -0.025 0.000 0.801 328 A HN 0.495 nan 8.150 nan 0.000 0.455 329 D N -0.762 119.581 120.400 -0.095 0.000 2.360 329 D HA 0.092 4.732 4.640 0.000 0.000 0.210 329 D C 0.680 176.911 176.300 -0.116 0.000 1.047 329 D CA 0.274 54.225 54.000 -0.081 0.000 0.854 329 D CB 0.150 40.928 40.800 -0.037 0.000 0.936 329 D HN 0.320 nan 8.370 nan 0.000 0.514 330 S N 0.378 115.957 115.700 -0.202 0.000 2.579 330 S HA 0.069 4.539 4.470 0.000 0.000 0.275 330 S C 1.026 175.498 174.600 -0.213 0.000 1.345 330 S CA -0.080 57.991 58.200 -0.215 0.000 1.031 330 S CB 0.986 63.982 63.200 -0.341 0.000 0.892 330 S HN -0.047 nan 8.310 nan 0.000 0.529 331 K N 2.278 122.600 120.400 -0.130 0.000 2.372 331 K HA 0.195 4.515 4.320 0.000 0.000 0.200 331 K C -0.078 176.465 176.600 -0.096 0.000 1.022 331 K CA 0.089 56.318 56.287 -0.098 0.000 1.125 331 K CB 0.073 32.547 32.500 -0.043 0.000 0.855 331 K HN 0.549 nan 8.250 nan 0.000 0.524 332 N N 0.566 119.182 118.700 -0.140 0.000 2.433 332 N HA 0.069 4.809 4.740 0.000 0.000 0.270 332 N C 0.379 175.738 175.510 -0.252 0.000 1.354 332 N CA -0.165 52.812 53.050 -0.122 0.000 0.889 332 N CB 0.802 39.291 38.487 0.004 0.000 1.285 332 N HN 0.043 nan 8.380 nan 0.000 0.503 333 Q N 0.946 120.541 119.800 -0.342 0.000 2.062 333 Q HA -0.249 4.092 4.340 0.000 0.000 0.209 333 Q C 1.740 177.677 176.000 -0.106 0.000 0.996 333 Q CA 1.557 57.119 55.803 -0.402 0.000 0.859 333 Q CB -0.017 28.420 28.738 -0.502 0.000 0.920 333 Q HN 0.361 nan 8.270 nan 0.000 0.415 334 K N -0.159 120.191 120.400 -0.084 0.000 2.057 334 K HA -0.124 4.197 4.320 0.000 0.000 0.207 334 K C 2.067 178.630 176.600 -0.061 0.000 1.049 334 K CA 1.583 57.848 56.287 -0.037 0.000 0.931 334 K CB 0.053 32.540 32.500 -0.022 0.000 0.714 334 K HN 0.148 nan 8.250 nan 0.000 0.440 335 T N 1.513 116.015 114.554 -0.086 0.000 2.788 335 T HA -0.114 4.236 4.350 0.000 0.000 0.268 335 T C 1.792 176.363 174.700 -0.216 0.000 1.044 335 T CA 1.387 63.451 62.100 -0.059 0.000 1.139 335 T CB -0.132 68.761 68.868 0.041 0.000 0.867 335 T HN 0.187 nan 8.240 nan 0.000 0.454 336 I N 0.680 120.924 120.570 -0.543 0.000 2.179 336 I HA -0.184 3.986 4.170 0.000 0.000 0.242 336 I C 2.606 178.529 176.117 -0.323 0.000 1.088 336 I CA 0.899 61.680 61.300 -0.865 0.000 1.357 336 I CB -0.463 37.003 38.000 -0.890 0.000 1.051 336 I HN 0.313 nan 8.210 nan 0.000 0.409 337 C N -0.034 119.161 119.300 -0.174 0.000 2.422 337 C HA -0.140 4.320 4.460 0.000 0.000 0.279 337 C C 2.821 177.772 174.990 -0.066 0.000 1.305 337 C CA 0.525 59.474 59.018 -0.115 0.000 1.757 337 C CB -0.948 26.762 27.740 -0.051 0.000 1.962 337 C HN 0.527 nan 8.230 nan 0.000 0.499 338 Q N 0.776 120.552 119.800 -0.040 0.000 2.084 338 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 338 Q C 2.225 178.242 176.000 0.028 0.000 0.978 338 Q CA 1.654 57.459 55.803 0.002 0.000 0.844 338 Q CB -0.529 28.223 28.738 0.023 0.000 0.898 338 Q HN 0.804 nan 8.270 nan 0.000 0.426 339 Q N -0.673 119.167 119.800 0.066 0.000 2.079 339 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 339 Q C 1.865 177.904 176.000 0.066 0.000 0.974 339 Q CA 1.473 57.348 55.803 0.120 0.000 0.840 339 Q CB -0.097 28.811 28.738 0.284 0.000 0.898 339 Q HN 0.349 nan 8.270 nan 0.000 0.430 340 A N 0.014 122.846 122.820 0.020 0.000 1.883 340 A HA -0.155 4.165 4.320 0.000 0.000 0.217 340 A C 2.221 179.789 177.584 -0.027 0.000 1.186 340 A CA 1.668 53.694 52.037 -0.018 0.000 0.624 340 A CB -0.885 18.064 19.000 -0.086 0.000 0.822 340 A HN 0.313 nan 8.150 nan 0.000 0.444 341 V N 0.646 120.542 119.914 -0.030 0.000 2.407 341 V HA -0.232 3.888 4.120 0.000 0.000 0.248 341 V C 2.112 178.197 176.094 -0.015 0.000 1.055 341 V CA 2.254 64.536 62.300 -0.030 0.000 1.049 341 V CB -0.815 30.992 31.823 -0.026 0.000 0.662 341 V HN 0.498 nan 8.190 nan 0.000 0.455 342 D N -0.147 120.255 120.400 0.003 0.000 2.178 342 D HA -0.134 4.506 4.640 0.000 0.000 0.201 342 D C 2.267 178.570 176.300 0.005 0.000 0.980 342 D CA 1.759 55.764 54.000 0.009 0.000 0.842 342 D CB -0.287 40.529 40.800 0.026 0.000 0.948 342 D HN 0.400 nan 8.370 nan 0.000 0.472 343 T N 0.324 114.882 114.554 0.007 0.000 2.821 343 T HA -0.072 4.278 4.350 0.000 0.000 0.267 343 T C 2.240 176.933 174.700 -0.012 0.000 1.046 343 T CA 0.582 62.684 62.100 0.004 0.000 1.139 343 T CB -0.154 68.720 68.868 0.011 0.000 0.871 343 T HN -0.012 nan 8.240 nan 0.000 0.454 344 V N 1.509 121.409 119.914 -0.024 0.000 2.358 344 V HA -0.074 4.046 4.120 0.000 0.000 0.246 344 V C 2.455 178.532 176.094 -0.029 0.000 1.047 344 V CA 1.353 63.630 62.300 -0.037 0.000 1.035 344 V CB -0.650 31.140 31.823 -0.056 0.000 0.658 344 V HN 0.439 nan 8.190 nan 0.000 0.452 345 L N 0.096 121.305 121.223 -0.024 0.000 2.093 345 L HA -0.129 4.211 4.340 0.000 0.000 0.208 345 L C 2.723 179.583 176.870 -0.017 0.000 1.085 345 L CA 1.439 56.266 54.840 -0.021 0.000 0.755 345 L CB -0.784 41.266 42.059 -0.016 0.000 0.904 345 L HN 0.362 nan 8.230 nan 0.000 0.435 346 A N 0.386 123.199 122.820 -0.011 0.000 1.898 346 A HA -0.247 4.073 4.320 0.000 0.000 0.216 346 A C 2.306 179.883 177.584 -0.011 0.000 1.181 346 A CA 1.966 53.998 52.037 -0.009 0.000 0.620 346 A CB -0.378 18.621 19.000 -0.003 0.000 0.819 346 A HN 0.249 nan 8.150 nan 0.000 0.442 347 K N 0.429 120.821 120.400 -0.014 0.000 2.057 347 K HA -0.110 4.210 4.320 0.000 0.000 0.207 347 K C 1.850 178.440 176.600 -0.018 0.000 1.049 347 K CA 2.043 58.321 56.287 -0.015 0.000 0.931 347 K CB -0.319 32.170 32.500 -0.018 0.000 0.714 347 K HN 0.454 nan 8.250 nan 0.000 0.440 348 K N -0.282 120.106 120.400 -0.021 0.000 2.097 348 K HA -0.154 4.166 4.320 0.000 0.000 0.206 348 K C 2.316 178.904 176.600 -0.019 0.000 1.049 348 K CA 1.484 57.758 56.287 -0.021 0.000 0.933 348 K CB -0.137 32.348 32.500 -0.025 0.000 0.717 348 K HN 0.029 nan 8.250 nan 0.000 0.442 349 R N 0.927 121.415 120.500 -0.019 0.000 2.066 349 R HA -0.093 4.247 4.340 0.000 0.000 0.232 349 R C 1.981 178.271 176.300 -0.017 0.000 1.131 349 R CA 1.169 57.258 56.100 -0.019 0.000 0.955 349 R CB -0.521 29.769 30.300 -0.016 0.000 0.851 349 R HN -0.057 nan 8.270 nan 0.000 0.432 350 V N 1.272 121.178 119.914 -0.015 0.000 2.255 350 V HA -0.269 3.852 4.120 0.000 0.000 0.247 350 V C 1.640 177.726 176.094 -0.014 0.000 1.051 350 V CA 2.306 64.598 62.300 -0.013 0.000 1.018 350 V CB -0.574 31.243 31.823 -0.011 0.000 0.641 350 V HN 0.374 nan 8.190 nan 0.000 0.445 351 D N 0.348 120.739 120.400 -0.014 0.000 2.149 351 D HA -0.138 4.502 4.640 0.000 0.000 0.198 351 D C 2.421 178.714 176.300 -0.011 0.000 0.990 351 D CA 1.771 55.764 54.000 -0.013 0.000 0.839 351 D CB -0.340 40.452 40.800 -0.014 0.000 0.948 351 D HN 0.609 nan 8.370 nan 0.000 0.460 352 S N -0.322 115.370 115.700 -0.013 0.000 2.423 352 S HA -0.077 4.393 4.470 0.000 0.000 0.231 352 S C 2.021 176.607 174.600 -0.023 0.000 1.014 352 S CA 0.611 58.802 58.200 -0.014 0.000 0.965 352 S CB -0.360 62.826 63.200 -0.023 0.000 0.785 352 S HN 0.253 nan 8.310 nan 0.000 0.495 353 L N -0.148 121.062 121.223 -0.022 0.000 2.463 353 L HA 0.249 4.589 4.340 0.000 0.000 0.219 353 L C 2.558 179.414 176.870 -0.023 0.000 1.088 353 L CA 0.542 55.367 54.840 -0.024 0.000 0.849 353 L CB -0.124 41.922 42.059 -0.022 0.000 1.012 353 L HN 0.322 nan 8.230 nan 0.000 0.468 354 Q N -0.734 119.054 119.800 -0.019 0.000 2.316 354 Q HA 0.272 4.612 4.340 0.000 0.000 0.235 354 Q C 0.190 176.178 176.000 -0.020 0.000 0.863 354 Q CA -0.066 55.725 55.803 -0.019 0.000 0.939 354 Q CB 1.091 29.820 28.738 -0.016 0.000 1.108 354 Q HN 0.347 nan 8.270 nan 0.000 0.522 355 L N 1.843 123.055 121.223 -0.018 0.000 2.379 355 L HA 0.272 4.612 4.340 0.000 0.000 0.269 355 L C 0.718 177.574 176.870 -0.023 0.000 1.084 355 L CA -0.615 54.214 54.840 -0.019 0.000 0.802 355 L CB 1.190 43.240 42.059 -0.015 0.000 1.175 355 L HN 0.101 nan 8.230 nan 0.000 0.448 356 T N -1.327 113.209 114.554 -0.030 0.000 2.860 356 T HA 0.173 4.524 4.350 0.000 0.000 0.299 356 T C 1.079 175.766 174.700 -0.021 0.000 1.045 356 T CA -0.480 61.595 62.100 -0.042 0.000 1.071 356 T CB 0.874 69.708 68.868 -0.056 0.000 0.985 356 T HN 0.548 nan 8.240 nan 0.000 0.537 357 R N 0.161 120.649 120.500 -0.020 0.000 2.148 357 R HA -0.052 4.288 4.340 0.000 0.000 0.227 357 R C 2.469 178.811 176.300 0.070 0.000 1.103 357 R CA 1.232 57.378 56.100 0.077 0.000 0.983 357 R CB -0.185 30.126 30.300 0.017 0.000 0.874 357 R HN 0.866 nan 8.270 nan 0.000 0.451 358 E N 1.337 121.518 120.200 -0.032 0.000 2.072 358 E HA -0.226 4.124 4.350 0.000 0.000 0.191 358 E C 1.723 178.260 176.600 -0.104 0.000 0.985 358 E CA 1.173 57.526 56.400 -0.077 0.000 0.801 358 E CB 0.160 29.813 29.700 -0.078 0.000 0.750 358 E HN 0.402 nan 8.360 nan 0.000 0.452 359 Q N -0.197 119.561 119.800 -0.070 0.000 2.124 359 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 359 Q C 2.298 178.240 176.000 -0.098 0.000 0.977 359 Q CA 1.606 57.367 55.803 -0.069 0.000 0.850 359 Q CB -0.122 28.591 28.738 -0.042 0.000 0.901 359 Q HN 0.399 nan 8.270 nan 0.000 0.429 360 M N 0.242 119.790 119.600 -0.087 0.000 2.086 360 M HA -0.186 4.294 4.480 0.000 0.000 0.261 360 M C 2.227 178.335 176.300 -0.320 0.000 1.067 360 M CA 1.360 56.583 55.300 -0.129 0.000 1.116 360 M CB -0.290 32.313 32.600 0.005 0.000 1.348 360 M HN 0.258 nan 8.290 nan 0.000 0.407 361 L N -0.324 120.633 121.223 -0.444 0.000 2.046 361 L HA -0.195 4.145 4.340 0.000 0.000 0.208 361 L C 2.348 178.867 176.870 -0.585 0.000 1.077 361 L CA 1.521 55.956 54.840 -0.676 0.000 0.747 361 L CB -0.513 41.142 42.059 -0.674 0.000 0.896 361 L HN 0.359 nan 8.230 nan 0.000 0.432 362 T N -0.173 114.160 114.554 -0.368 0.000 2.746 362 T HA -0.152 4.199 4.350 0.000 0.000 0.267 362 T C 1.616 176.272 174.700 -0.074 0.000 1.039 362 T CA 1.467 63.450 62.100 -0.195 0.000 1.142 362 T CB -0.236 68.579 68.868 -0.088 0.000 0.866 362 T HN 0.342 nan 8.240 nan 0.000 0.444 363 N N 0.888 119.534 118.700 -0.091 0.000 2.120 363 N HA -0.075 4.665 4.740 0.000 0.000 0.188 363 N C 1.990 177.486 175.510 -0.022 0.000 1.024 363 N CA 0.958 53.982 53.050 -0.044 0.000 0.852 363 N CB -0.348 38.105 38.487 -0.057 0.000 1.003 363 N HN 0.199 nan 8.380 nan 0.000 0.424 364 R N 0.536 120.995 120.500 -0.069 0.000 2.073 364 R HA 0.008 4.348 4.340 0.000 0.000 0.234 364 R C 1.826 178.235 176.300 0.181 0.000 1.134 364 R CA 1.123 57.222 56.100 -0.002 0.000 0.952 364 R CB -0.910 29.332 30.300 -0.096 0.000 0.850 364 R HN 0.072 nan 8.270 nan 0.000 0.433 365 F N 1.216 121.126 119.950 -0.067 0.000 2.126 365 F HA -0.126 4.402 4.527 0.000 0.000 0.299 365 F C 2.054 177.833 175.800 -0.034 0.000 1.096 365 F CA 1.121 59.101 58.000 -0.032 0.000 1.255 365 F CB -0.933 38.080 39.000 0.021 0.000 0.997 365 F HN 0.152 nan 8.300 nan 0.000 0.479 366 N N 0.355 119.162 118.700 0.178 0.000 2.166 366 N HA -0.158 4.582 4.740 0.000 0.000 0.186 366 N C 1.453 176.997 175.510 0.057 0.000 1.019 366 N CA 1.403 54.511 53.050 0.097 0.000 0.856 366 N CB -0.394 38.138 38.487 0.075 0.000 0.993 366 N HN 0.273 nan 8.380 nan 0.000 0.426 367 D N 0.870 121.296 120.400 0.044 0.000 2.144 367 D HA -0.042 4.598 4.640 0.000 0.000 0.200 367 D C 2.191 178.488 176.300 -0.004 0.000 0.978 367 D CA 0.405 54.416 54.000 0.017 0.000 0.833 367 D CB -0.136 40.667 40.800 0.005 0.000 0.961 367 D HN 0.252 nan 8.370 nan 0.000 0.470 368 L N 0.328 121.543 121.223 -0.013 0.000 2.056 368 L HA -0.104 4.236 4.340 0.000 0.000 0.207 368 L C 2.555 179.352 176.870 -0.121 0.000 1.078 368 L CA 0.573 55.367 54.840 -0.076 0.000 0.749 368 L CB -0.345 41.650 42.059 -0.107 0.000 0.901 368 L HN 0.015 nan 8.230 nan 0.000 0.433 369 L N -0.485 120.676 121.223 -0.104 0.000 2.131 369 L HA -0.211 4.129 4.340 0.000 0.000 0.210 369 L C 2.190 179.083 176.870 0.037 0.000 1.092 369 L CA 0.898 55.670 54.840 -0.113 0.000 0.759 369 L CB -0.571 41.461 42.059 -0.045 0.000 0.903 369 L HN 0.288 nan 8.230 nan 0.000 0.435 370 D N 0.099 120.523 120.400 0.040 0.000 2.117 370 D HA -0.142 4.498 4.640 0.000 0.000 0.197 370 D C 2.339 178.662 176.300 0.039 0.000 0.987 370 D CA 1.095 55.134 54.000 0.064 0.000 0.829 370 D CB -0.054 40.772 40.800 0.044 0.000 0.961 370 D HN 0.287 nan 8.370 nan 0.000 0.460 371 R N -0.093 120.396 120.500 -0.019 0.000 2.075 371 R HA 0.022 4.362 4.340 0.000 0.000 0.232 371 R C 2.483 178.715 176.300 -0.114 0.000 1.126 371 R CA 0.904 56.963 56.100 -0.069 0.000 0.963 371 R CB -0.223 30.012 30.300 -0.107 0.000 0.858 371 R HN 0.208 nan 8.270 nan 0.000 0.435 372 M N 0.601 120.136 119.600 -0.107 0.000 2.159 372 M HA -0.153 4.327 4.480 0.000 0.000 0.263 372 M C 1.300 177.783 176.300 0.305 0.000 1.063 372 M CA 1.350 56.616 55.300 -0.056 0.000 1.110 372 M CB -0.122 32.350 32.600 -0.213 0.000 1.374 372 M HN 0.018 nan 8.290 nan 0.000 0.411 373 D N 0.617 121.228 120.400 0.350 0.000 2.144 373 D HA -0.104 4.537 4.640 0.000 0.000 0.199 373 D C 1.895 178.308 176.300 0.189 0.000 0.984 373 D CA 1.334 55.549 54.000 0.358 0.000 0.834 373 D CB -0.129 40.822 40.800 0.253 0.000 0.955 373 D HN 0.402 nan 8.370 nan 0.000 0.465 374 I N 1.096 121.724 120.570 0.096 0.000 2.339 374 I HA -0.170 4.000 4.170 0.000 0.000 0.245 374 I C 2.647 178.751 176.117 -0.023 0.000 1.096 374 I CA 0.594 61.925 61.300 0.053 0.000 1.408 374 I CB -0.341 37.692 38.000 0.056 0.000 1.092 374 I HN -0.011 nan 8.210 nan 0.000 0.423 375 M N 0.020 119.512 119.600 -0.180 0.000 2.213 375 M HA -0.138 4.342 4.480 0.000 0.000 0.263 375 M C 1.217 177.300 176.300 -0.361 0.000 1.062 375 M CA 2.096 57.173 55.300 -0.372 0.000 1.105 375 M CB -0.647 31.524 32.600 -0.715 0.000 1.385 375 M HN 0.020 nan 8.290 nan 0.000 0.417 376 F N 1.461 121.434 119.950 0.039 0.000 2.641 376 F HA 0.510 5.037 4.527 0.000 0.000 0.302 376 F C 1.471 177.309 175.800 0.062 0.000 1.098 376 F CA -0.520 57.523 58.000 0.073 0.000 1.318 376 F CB -0.497 38.599 39.000 0.161 0.000 1.035 376 F HN 0.126 nan 8.300 nan 0.000 0.551 377 G N -0.387 108.509 108.800 0.160 0.000 2.552 377 G HA2 0.334 4.294 3.960 0.000 0.000 0.318 377 G HA3 0.334 4.294 3.960 0.000 0.000 0.318 377 G C 0.911 175.852 174.900 0.067 0.000 1.240 377 G CA 0.088 45.249 45.100 0.102 0.000 1.002 377 G HN 0.138 nan 8.290 nan 0.000 0.493 378 S N -1.210 114.514 115.700 0.042 0.000 2.387 378 S HA -0.225 4.245 4.470 0.000 0.000 0.230 378 S C 1.935 176.546 174.600 0.019 0.000 1.035 378 S CA 2.326 60.541 58.200 0.024 0.000 1.014 378 S CB -0.827 62.378 63.200 0.008 0.000 0.836 378 S HN 1.049 nan 8.310 nan 0.000 0.466 379 T N -1.438 113.128 114.554 0.019 0.000 3.163 379 T HA 0.517 4.867 4.350 0.000 0.000 0.252 379 T C 0.708 175.425 174.700 0.027 0.000 1.056 379 T CA -0.041 62.065 62.100 0.009 0.000 0.947 379 T CB -0.043 68.816 68.868 -0.015 0.000 1.016 379 T HN 0.487 nan 8.240 nan 0.000 0.554 380 G N 0.643 109.461 108.800 0.030 0.000 2.511 380 G HA2 0.476 4.436 3.960 0.000 0.000 0.316 380 G HA3 0.476 4.436 3.960 0.000 0.000 0.316 380 G C 0.421 175.333 174.900 0.020 0.000 1.210 380 G CA -0.278 44.829 45.100 0.011 0.000 0.969 380 G HN 0.409 nan 8.290 nan 0.000 0.492 381 S N -1.830 113.874 115.700 0.007 0.000 2.819 381 S HA 0.567 5.037 4.470 0.000 0.000 0.249 381 S C 0.623 175.265 174.600 0.069 0.000 1.030 381 S CA 0.362 58.586 58.200 0.040 0.000 1.052 381 S CB 0.343 63.568 63.200 0.041 0.000 1.017 381 S HN 1.046 nan 8.310 nan 0.000 0.576 382 A N 1.368 124.206 122.820 0.030 0.000 2.304 382 A HA 0.621 4.941 4.320 0.000 0.000 0.301 382 A C -0.508 177.271 177.584 0.325 0.000 1.132 382 A CA -0.400 51.713 52.037 0.126 0.000 0.819 382 A CB 0.540 19.353 19.000 -0.312 0.000 1.094 382 A HN 0.303 nan 8.150 nan 0.000 0.492 383 D N 2.159 122.845 120.400 0.476 0.000 2.427 383 D HA 0.211 4.852 4.640 0.000 0.000 0.226 383 D C 0.831 177.497 176.300 0.610 0.000 1.076 383 D CA -0.428 53.822 54.000 0.417 0.000 0.849 383 D CB 0.984 41.914 40.800 0.216 0.000 1.052 383 D HN 0.313 nan 8.370 nan 0.000 0.515 384 I N 4.089 124.949 120.570 0.483 0.000 2.423 384 I HA -0.199 3.971 4.170 0.000 0.000 0.254 384 I C 1.889 178.237 176.117 0.385 0.000 1.151 384 I CA 1.577 62.991 61.300 0.191 0.000 1.421 384 I CB -0.064 37.895 38.000 -0.069 0.000 1.079 384 I HN 0.574 nan 8.210 nan 0.000 0.431 385 E N 0.245 120.699 120.200 0.424 0.000 2.072 385 E HA -0.231 4.119 4.350 0.000 0.000 0.191 385 E C 1.996 178.741 176.600 0.241 0.000 0.985 385 E CA 1.236 57.901 56.400 0.442 0.000 0.801 385 E CB -0.153 29.712 29.700 0.276 0.000 0.750 385 E HN 0.623 nan 8.360 nan 0.000 0.452 386 E N -0.443 119.863 120.200 0.176 0.000 2.106 386 E HA -0.183 4.167 4.350 0.000 0.000 0.192 386 E C 1.703 178.413 176.600 0.184 0.000 0.984 386 E CA 1.043 57.479 56.400 0.060 0.000 0.806 386 E CB -0.155 29.461 29.700 -0.140 0.000 0.750 386 E HN 0.452 nan 8.360 nan 0.000 0.458 387 W N 0.248 121.664 121.300 0.193 0.000 2.418 387 W HA -0.034 4.627 4.660 0.000 0.000 0.292 387 W C 2.252 178.793 176.519 0.037 0.000 1.213 387 W CA 0.411 57.856 57.345 0.168 0.000 1.283 387 W CB -0.175 29.441 29.460 0.260 0.000 1.119 387 W HN 0.038 nan 8.180 nan 0.000 0.542 388 M N -0.041 119.605 119.600 0.075 0.000 2.229 388 M HA -0.074 4.406 4.480 0.000 0.000 0.264 388 M C 2.156 178.450 176.300 -0.010 0.000 1.063 388 M CA 1.684 56.863 55.300 -0.202 0.000 1.114 388 M CB -1.680 30.441 32.600 -0.798 0.000 1.387 388 M HN 0.077 nan 8.290 nan 0.000 0.420 389 A N -0.204 122.675 122.820 0.098 0.000 1.933 389 A HA -0.017 4.303 4.320 0.000 0.000 0.218 389 A C 2.366 180.048 177.584 0.163 0.000 1.175 389 A CA 1.869 54.008 52.037 0.169 0.000 0.628 389 A CB -1.326 17.868 19.000 0.324 0.000 0.814 389 A HN 0.510 nan 8.150 nan 0.000 0.444 390 G N -0.593 108.278 108.800 0.118 0.000 2.422 390 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 390 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 390 G C 1.481 176.498 174.900 0.196 0.000 1.146 390 G CA 1.166 46.312 45.100 0.076 0.000 0.769 390 G HN 0.310 nan 8.290 nan 0.000 0.547 391 V N 1.522 121.547 119.914 0.185 0.000 2.343 391 V HA -0.138 3.982 4.120 0.000 0.000 0.247 391 V C 3.308 179.598 176.094 0.328 0.000 1.051 391 V CA 1.974 64.413 62.300 0.231 0.000 1.036 391 V CB -0.795 31.094 31.823 0.111 0.000 0.654 391 V HN 0.476 nan 8.190 nan 0.000 0.451 392 A N -0.989 122.008 122.820 0.295 0.000 1.877 392 A HA -0.287 4.034 4.320 0.000 0.000 0.216 392 A C 1.976 179.694 177.584 0.223 0.000 1.186 392 A CA 2.005 54.160 52.037 0.197 0.000 0.620 392 A CB -0.947 18.044 19.000 -0.016 0.000 0.822 392 A HN 0.717 nan 8.150 nan 0.000 0.443 393 W N 0.531 121.868 121.300 0.062 0.000 2.355 393 W HA -0.148 4.512 4.660 0.000 0.000 0.309 393 W C 1.828 178.385 176.519 0.063 0.000 1.206 393 W CA 1.908 59.278 57.345 0.041 0.000 1.284 393 W CB -0.240 29.210 29.460 -0.017 0.000 1.145 393 W HN 0.258 nan 8.180 nan 0.000 0.502 394 L N -0.843 120.639 121.223 0.431 0.000 2.083 394 L HA -0.279 4.061 4.340 0.000 0.000 0.209 394 L C 2.625 179.542 176.870 0.079 0.000 1.083 394 L CA 1.465 56.469 54.840 0.274 0.000 0.752 394 L CB -1.151 41.097 42.059 0.315 0.000 0.899 394 L HN 0.130 nan 8.230 nan 0.000 0.433 395 H N -1.145 117.966 119.070 0.067 0.000 2.561 395 H HA -0.085 4.471 4.556 0.000 0.000 0.278 395 H C 1.547 176.842 175.328 -0.055 0.000 1.014 395 H CA 0.860 56.924 56.048 0.026 0.000 1.211 395 H CB 0.405 30.265 29.762 0.163 0.000 1.365 395 H HN 0.413 nan 8.280 nan 0.000 0.594 396 C N -0.126 119.110 119.300 -0.106 0.000 3.038 396 C HA 0.061 4.522 4.460 0.000 0.000 0.279 396 C C 2.384 177.185 174.990 -0.314 0.000 1.276 396 C CA -0.432 58.482 59.018 -0.172 0.000 1.697 396 C CB -0.542 27.113 27.740 -0.141 0.000 2.032 396 C HN 0.435 nan 8.230 nan 0.000 0.636 397 L N 0.133 121.108 121.223 -0.414 0.000 2.131 397 L HA 0.261 4.601 4.340 0.000 0.000 0.206 397 L C 0.162 176.825 176.870 -0.345 0.000 1.087 397 L CA 2.162 56.735 54.840 -0.446 0.000 0.767 397 L CB -0.023 41.811 42.059 -0.376 0.000 0.917 397 L HN 0.094 nan 8.230 nan 0.000 0.441 398 L N -1.267 119.761 121.223 -0.325 0.000 2.424 398 L HA 0.545 4.885 4.340 0.000 0.000 0.258 398 L C -2.366 174.326 176.870 -0.296 0.000 0.995 398 L CA -1.614 53.021 54.840 -0.341 0.000 0.821 398 L CB 1.357 43.174 42.059 -0.404 0.000 1.383 398 L HN -0.215 nan 8.230 nan 0.000 0.410 399 P HA 0.220 nan 4.420 nan 0.000 0.271 399 P C -0.786 176.382 177.300 -0.220 0.000 1.218 399 P CA -0.284 62.693 63.100 -0.205 0.000 0.780 399 P CB 0.302 31.914 31.700 -0.148 0.000 0.901 400 K N 0.616 120.880 120.400 -0.227 0.000 3.071 400 K HA -0.262 4.058 4.320 0.000 0.000 0.262 400 K C 0.918 177.381 176.600 -0.229 0.000 0.977 400 K CA 0.055 56.227 56.287 -0.191 0.000 0.721 400 K CB -1.297 31.156 32.500 -0.079 0.000 1.293 400 K HN 0.364 nan 8.250 nan 0.000 0.475 401 M N 2.075 121.420 119.600 -0.425 0.000 2.089 401 M HA -0.235 4.245 4.480 0.000 0.000 0.257 401 M C 1.857 178.098 176.300 -0.098 0.000 1.071 401 M CA 2.546 57.676 55.300 -0.283 0.000 1.096 401 M CB -0.263 32.121 32.600 -0.361 0.000 1.330 401 M HN 0.437 nan 8.290 nan 0.000 0.403 402 D N -1.917 118.420 120.400 -0.105 0.000 2.178 402 D HA -0.133 4.507 4.640 0.000 0.000 0.201 402 D C 1.628 177.989 176.300 0.101 0.000 0.980 402 D CA 1.715 55.725 54.000 0.017 0.000 0.842 402 D CB -0.519 40.201 40.800 -0.133 0.000 0.948 402 D HN 0.429 nan 8.370 nan 0.000 0.472 403 S N -0.059 115.681 115.700 0.068 0.000 2.395 403 S HA -0.031 4.439 4.470 0.000 0.000 0.225 403 S C 2.300 177.039 174.600 0.232 0.000 1.027 403 S CA 0.302 58.593 58.200 0.152 0.000 0.965 403 S CB 0.026 63.280 63.200 0.090 0.000 0.812 403 S HN 0.169 nan 8.310 nan 0.000 0.482 404 V N 1.569 121.585 119.914 0.170 0.000 2.295 404 V HA -0.152 3.968 4.120 0.000 0.000 0.246 404 V C 2.300 178.600 176.094 0.342 0.000 1.049 404 V CA 1.541 64.004 62.300 0.271 0.000 1.024 404 V CB -0.692 31.215 31.823 0.141 0.000 0.648 404 V HN 0.333 nan 8.190 nan 0.000 0.447 405 V N -0.929 119.127 119.914 0.237 0.000 2.295 405 V HA -0.301 3.819 4.120 0.000 0.000 0.246 405 V C 2.203 178.458 176.094 0.268 0.000 1.049 405 V CA 2.498 64.939 62.300 0.234 0.000 1.024 405 V CB -0.844 31.100 31.823 0.201 0.000 0.648 405 V HN 0.655 nan 8.190 nan 0.000 0.447 406 Y N 1.589 121.981 120.300 0.153 0.000 2.128 406 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 406 Y C 2.359 178.334 175.900 0.124 0.000 1.154 406 Y CA 2.098 60.265 58.100 0.112 0.000 1.149 406 Y CB -0.442 38.062 38.460 0.074 0.000 0.976 406 Y HN 0.320 nan 8.280 nan 0.000 0.505 407 D N -0.372 120.140 120.400 0.186 0.000 2.144 407 D HA -0.214 4.427 4.640 0.000 0.000 0.199 407 D C 2.019 178.361 176.300 0.069 0.000 0.984 407 D CA 1.442 55.544 54.000 0.171 0.000 0.834 407 D CB -0.793 40.282 40.800 0.458 0.000 0.955 407 D HN 0.428 nan 8.370 nan 0.000 0.465 408 F N 1.354 121.165 119.950 -0.231 0.000 2.102 408 F HA -0.133 4.394 4.527 0.000 0.000 0.298 408 F C 2.114 177.654 175.800 -0.433 0.000 1.105 408 F CA 1.121 58.626 58.000 -0.825 0.000 1.239 408 F CB -0.316 38.208 39.000 -0.792 0.000 0.991 408 F HN -0.109 nan 8.300 nan 0.000 0.474 409 L N 0.078 121.185 121.223 -0.195 0.000 2.042 409 L HA -0.256 4.084 4.340 0.000 0.000 0.210 409 L C 2.576 179.284 176.870 -0.269 0.000 1.076 409 L CA 1.328 56.052 54.840 -0.193 0.000 0.749 409 L CB -0.807 41.218 42.059 -0.057 0.000 0.893 409 L HN 0.040 nan 8.230 nan 0.000 0.432 410 K N -0.475 119.727 120.400 -0.330 0.000 2.057 410 K HA -0.200 4.121 4.320 0.000 0.000 0.207 410 K C 2.236 178.753 176.600 -0.139 0.000 1.049 410 K CA 1.576 57.725 56.287 -0.228 0.000 0.931 410 K CB -1.002 31.273 32.500 -0.375 0.000 0.714 410 K HN 0.396 nan 8.250 nan 0.000 0.440 411 C N 1.175 120.322 119.300 -0.255 0.000 2.429 411 C HA -0.081 4.379 4.460 0.000 0.000 0.277 411 C C 2.677 177.475 174.990 -0.320 0.000 1.262 411 C CA 0.639 59.521 59.018 -0.227 0.000 1.733 411 C CB -0.614 26.984 27.740 -0.237 0.000 2.010 411 C HN 0.372 nan 8.230 nan 0.000 0.483 412 M N 0.345 119.614 119.600 -0.551 0.000 2.175 412 M HA -0.043 4.437 4.480 0.000 0.000 0.264 412 M C 2.115 178.207 176.300 -0.348 0.000 1.063 412 M CA 1.355 56.325 55.300 -0.549 0.000 1.119 412 M CB -1.486 30.771 32.600 -0.572 0.000 1.377 412 M HN 0.301 nan 8.290 nan 0.000 0.415 413 V N -1.089 118.751 119.914 -0.122 0.000 2.323 413 V HA -0.244 3.876 4.120 0.000 0.000 0.244 413 V C 2.186 178.238 176.094 -0.069 0.000 1.041 413 V CA 1.450 63.731 62.300 -0.030 0.000 1.025 413 V CB -0.859 30.979 31.823 0.025 0.000 0.656 413 V HN 0.236 nan 8.190 nan 0.000 0.451 414 Y N 0.092 120.304 120.300 -0.146 0.000 2.224 414 Y HA -0.088 4.462 4.550 0.000 0.000 0.289 414 Y C 1.635 177.468 175.900 -0.112 0.000 1.146 414 Y CA 1.044 59.082 58.100 -0.104 0.000 1.182 414 Y CB -0.652 37.763 38.460 -0.076 0.000 0.983 414 Y HN 0.410 nan 8.280 nan 0.000 0.524 415 N N 0.581 119.271 118.700 -0.017 0.000 2.705 415 N HA -0.234 4.507 4.740 0.000 0.000 0.255 415 N C -0.964 174.545 175.510 -0.001 0.000 1.008 415 N CA -0.242 52.761 53.050 -0.078 0.000 0.742 415 N CB -1.089 37.309 38.487 -0.149 0.000 0.906 415 N HN 0.230 nan 8.380 nan 0.000 0.541 416 I N 1.189 121.792 120.570 0.055 0.000 2.471 416 I HA 0.145 4.316 4.170 0.000 0.000 0.286 416 I C -1.793 174.365 176.117 0.068 0.000 1.079 416 I CA -1.649 59.694 61.300 0.072 0.000 1.398 416 I CB 0.639 38.697 38.000 0.097 0.000 1.403 416 I HN 0.068 nan 8.210 nan 0.000 0.530 417 P HA -0.118 nan 4.420 nan 0.000 0.261 417 P C 0.165 177.511 177.300 0.076 0.000 1.173 417 P CA 0.397 63.534 63.100 0.061 0.000 0.760 417 P CB 0.287 32.012 31.700 0.042 0.000 0.783 418 K N 1.271 121.729 120.400 0.096 0.000 3.349 418 K HA -0.241 4.079 4.320 0.000 0.000 0.310 418 K C -0.227 176.449 176.600 0.127 0.000 1.267 418 K CA 1.284 57.630 56.287 0.099 0.000 0.920 418 K CB -0.830 31.704 32.500 0.057 0.000 1.240 418 K HN 0.486 nan 8.250 nan 0.000 0.453 419 K N -0.390 120.098 120.400 0.147 0.000 3.165 419 K HA 0.202 4.522 4.320 0.000 0.000 0.206 419 K C 0.317 177.034 176.600 0.194 0.000 1.123 419 K CA -0.316 56.072 56.287 0.168 0.000 0.978 419 K CB 0.666 33.237 32.500 0.119 0.000 0.749 419 K HN 0.054 nan 8.250 nan 0.000 0.454 420 R N -0.530 120.114 120.500 0.240 0.000 2.335 420 R HA 0.184 4.524 4.340 0.000 0.000 0.210 420 R C -0.318 176.053 176.300 0.119 0.000 0.892 420 R CA 0.350 56.539 56.100 0.148 0.000 1.048 420 R CB 0.511 30.899 30.300 0.147 0.000 1.067 420 R HN 0.046 nan 8.270 nan 0.000 0.524 421 Y N -1.130 119.393 120.300 0.370 0.000 2.429 421 Y HA 0.323 4.873 4.550 0.000 0.000 0.342 421 Y C -0.614 175.689 175.900 0.672 0.000 1.004 421 Y CA -1.152 57.245 58.100 0.494 0.000 1.075 421 Y CB 1.191 39.999 38.460 0.580 0.000 1.214 421 Y HN -0.131 nan 8.280 nan 0.000 0.455 422 W N 4.359 125.843 121.300 0.308 0.000 2.606 422 W HA 0.564 5.224 4.660 0.000 0.000 0.332 422 W C -1.224 175.297 176.519 0.004 0.000 1.052 422 W CA -1.261 56.227 57.345 0.239 0.000 1.223 422 W CB 1.434 31.131 29.460 0.396 0.000 1.383 422 W HN 0.216 nan 8.180 nan 0.000 0.524 423 L N 4.663 125.928 121.223 0.069 0.000 2.287 423 L HA 0.584 4.924 4.340 0.000 0.000 0.287 423 L C -1.431 175.640 176.870 0.334 0.000 1.022 423 L CA -0.604 54.125 54.840 -0.185 0.000 0.814 423 L CB 0.165 41.825 42.059 -0.665 0.000 1.217 423 L HN 0.081 nan 8.230 nan 0.000 0.420 424 F N 4.910 124.883 119.950 0.038 0.000 2.391 424 F HA 0.539 5.067 4.527 0.000 0.000 0.359 424 F C 0.316 176.123 175.800 0.012 0.000 1.122 424 F CA -0.780 57.297 58.000 0.128 0.000 1.120 424 F CB 0.921 39.869 39.000 -0.086 0.000 1.142 424 F HN 0.457 nan 8.300 nan 0.000 0.483 425 K N 1.564 122.138 120.400 0.290 0.000 2.371 425 K HA 0.811 5.131 4.320 0.000 0.000 0.251 425 K C -0.391 176.311 176.600 0.171 0.000 0.934 425 K CA -0.644 55.742 56.287 0.164 0.000 0.798 425 K CB 2.454 35.033 32.500 0.132 0.000 1.204 425 K HN 0.837 nan 8.250 nan 0.000 0.427 426 G N 2.668 111.521 108.800 0.088 0.000 2.321 426 G HA2 0.188 4.148 3.960 0.000 0.000 0.298 426 G HA3 0.188 4.148 3.960 0.000 0.000 0.298 426 G C -3.316 171.597 174.900 0.022 0.000 1.385 426 G CA -0.968 44.177 45.100 0.076 0.000 0.856 426 G HN 0.349 nan 8.290 nan 0.000 0.584 427 P HA 0.386 nan 4.420 nan 0.000 0.274 427 P C 0.467 177.758 177.300 -0.013 0.000 1.260 427 P CA -0.538 62.553 63.100 -0.015 0.000 0.793 427 P CB 0.504 32.194 31.700 -0.017 0.000 1.048 428 I N 0.808 121.366 120.570 -0.019 0.000 2.815 428 I HA -0.127 4.044 4.170 0.000 0.000 0.291 428 I C 0.350 176.459 176.117 -0.014 0.000 1.209 428 I CA 0.837 62.128 61.300 -0.015 0.000 1.431 428 I CB -0.410 37.580 38.000 -0.015 0.000 1.351 428 I HN 0.490 nan 8.210 nan 0.000 0.585 429 D N 3.630 124.023 120.400 -0.012 0.000 2.697 429 D HA -0.154 4.486 4.640 0.000 0.000 0.235 429 D C 0.879 177.187 176.300 0.013 0.000 1.167 429 D CA 1.250 55.248 54.000 -0.003 0.000 0.656 429 D CB -0.842 39.952 40.800 -0.010 0.000 1.025 429 D HN 0.754 nan 8.370 nan 0.000 0.419 430 S N -1.940 113.773 115.700 0.021 0.000 2.539 430 S HA 0.443 4.914 4.470 0.000 0.000 0.221 430 S C 1.606 176.304 174.600 0.164 0.000 0.987 430 S CA 0.517 58.760 58.200 0.071 0.000 0.929 430 S CB 1.502 64.760 63.200 0.095 0.000 0.832 430 S HN 0.915 nan 8.310 nan 0.000 0.492 431 G N 1.785 110.641 108.800 0.092 0.000 2.168 431 G HA2 -0.237 3.723 3.960 0.000 0.000 0.197 431 G HA3 -0.237 3.723 3.960 0.000 0.000 0.197 431 G C 0.742 175.582 174.900 -0.100 0.000 0.997 431 G CA 0.218 45.414 45.100 0.160 0.000 0.658 431 G HN 0.446 nan 8.290 nan 0.000 0.513 432 K N -0.149 119.940 120.400 -0.518 0.000 1.991 432 K HA -0.067 4.253 4.320 0.000 0.000 0.212 432 K C 2.525 179.040 176.600 -0.142 0.000 1.049 432 K CA 1.938 57.776 56.287 -0.748 0.000 0.932 432 K CB -0.418 31.760 32.500 -0.537 0.000 0.717 432 K HN 0.289 nan 8.250 nan 0.000 0.441 433 T N 0.883 115.393 114.554 -0.074 0.000 2.821 433 T HA -0.108 4.242 4.350 0.000 0.000 0.267 433 T C 1.943 176.664 174.700 0.036 0.000 1.046 433 T CA 1.699 63.798 62.100 -0.003 0.000 1.139 433 T CB -0.347 68.514 68.868 -0.011 0.000 0.871 433 T HN 0.295 nan 8.240 nan 0.000 0.454 434 T N 2.401 116.982 114.554 0.045 0.000 2.652 434 T HA -0.086 4.264 4.350 0.000 0.000 0.267 434 T C 1.860 176.635 174.700 0.125 0.000 1.039 434 T CA 1.065 63.211 62.100 0.077 0.000 1.153 434 T CB -0.480 68.460 68.868 0.119 0.000 0.863 434 T HN 0.119 nan 8.240 nan 0.000 0.428 435 L N 1.100 122.434 121.223 0.186 0.000 2.072 435 L HA 0.208 4.548 4.340 0.000 0.000 0.205 435 L C 2.596 179.606 176.870 0.234 0.000 1.079 435 L CA 1.683 56.661 54.840 0.230 0.000 0.752 435 L CB -1.036 41.201 42.059 0.297 0.000 0.906 435 L HN 0.222 nan 8.230 nan 0.000 0.436 436 A N -0.447 122.535 122.820 0.270 0.000 1.902 436 A HA -0.107 4.213 4.320 0.000 0.000 0.217 436 A C 2.450 180.053 177.584 0.033 0.000 1.181 436 A CA 1.761 53.863 52.037 0.108 0.000 0.623 436 A CB -1.150 17.849 19.000 -0.001 0.000 0.818 436 A HN 0.542 nan 8.150 nan 0.000 0.443 437 A N -0.168 122.681 122.820 0.048 0.000 1.902 437 A HA 0.150 4.470 4.320 0.000 0.000 0.217 437 A C 2.497 180.111 177.584 0.050 0.000 1.181 437 A CA 2.135 54.194 52.037 0.036 0.000 0.623 437 A CB -0.974 18.044 19.000 0.031 0.000 0.818 437 A HN 1.036 nan 8.150 nan 0.000 0.443 438 A N -0.302 122.560 122.820 0.070 0.000 1.873 438 A HA -0.003 4.317 4.320 0.000 0.000 0.215 438 A C 2.159 179.789 177.584 0.077 0.000 1.186 438 A CA 1.431 53.519 52.037 0.084 0.000 0.616 438 A CB -0.599 18.465 19.000 0.107 0.000 0.823 438 A HN 0.461 nan 8.150 nan 0.000 0.442 439 L N -0.716 120.536 121.223 0.048 0.000 2.083 439 L HA -0.149 4.191 4.340 0.000 0.000 0.209 439 L C 2.591 179.513 176.870 0.087 0.000 1.083 439 L CA 0.911 55.767 54.840 0.028 0.000 0.752 439 L CB -0.446 41.484 42.059 -0.215 0.000 0.899 439 L HN 0.436 nan 8.230 nan 0.000 0.433 440 L N -0.029 121.226 121.223 0.052 0.000 2.017 440 L HA -0.270 4.070 4.340 0.000 0.000 0.208 440 L C 2.635 179.547 176.870 0.070 0.000 1.073 440 L CA 1.760 56.638 54.840 0.062 0.000 0.745 440 L CB -0.165 41.909 42.059 0.026 0.000 0.894 440 L HN 0.371 nan 8.230 nan 0.000 0.432 441 E N -0.319 119.918 120.200 0.062 0.000 2.106 441 E HA -0.272 4.078 4.350 0.000 0.000 0.192 441 E C 2.187 178.828 176.600 0.068 0.000 0.984 441 E CA 0.911 57.345 56.400 0.057 0.000 0.806 441 E CB -0.022 29.712 29.700 0.058 0.000 0.750 441 E HN 0.370 nan 8.360 nan 0.000 0.458 442 L N 0.345 121.624 121.223 0.094 0.000 2.046 442 L HA -0.165 4.175 4.340 0.000 0.000 0.208 442 L C 1.922 178.907 176.870 0.191 0.000 1.077 442 L CA 1.772 56.688 54.840 0.127 0.000 0.747 442 L CB -0.321 41.831 42.059 0.156 0.000 0.896 442 L HN 0.325 nan 8.230 nan 0.000 0.432 443 C N -0.214 119.172 119.300 0.142 0.000 2.791 443 C HA 0.673 5.133 4.460 0.000 0.000 0.288 443 C C 1.164 176.109 174.990 -0.074 0.000 1.271 443 C CA -0.152 58.873 59.018 0.010 0.000 1.726 443 C CB -1.340 26.497 27.740 0.162 0.000 2.145 443 C HN 0.823 nan 8.230 nan 0.000 0.572 444 G N -0.072 108.744 108.800 0.027 0.000 2.777 444 G HA2 0.462 4.422 3.960 0.000 0.000 0.686 444 G HA3 0.462 4.422 3.960 0.000 0.000 0.686 444 G C -0.242 174.702 174.900 0.073 0.000 1.177 444 G CA -0.448 44.663 45.100 0.018 0.000 0.775 444 G HN 1.478 nan 8.290 nan 0.000 0.613 445 G N 1.155 109.978 108.800 0.040 0.000 2.356 445 G HA2 0.621 4.581 3.960 0.000 0.000 0.266 445 G HA3 0.621 4.581 3.960 0.000 0.000 0.266 445 G C -1.392 173.498 174.900 -0.016 0.000 1.312 445 G CA 0.101 45.214 45.100 0.022 0.000 0.922 445 G HN 1.085 nan 8.290 nan 0.000 0.480 446 K N -0.542 119.829 120.400 -0.049 0.000 2.482 446 K HA 0.806 5.127 4.320 0.000 0.000 0.257 446 K C -0.651 175.901 176.600 -0.079 0.000 0.969 446 K CA -0.289 55.964 56.287 -0.056 0.000 0.842 446 K CB 2.274 34.735 32.500 -0.065 0.000 1.359 446 K HN 1.254 nan 8.250 nan 0.000 0.441 447 A N 2.695 125.479 122.820 -0.059 0.000 2.288 447 A HA 0.694 5.014 4.320 0.000 0.000 0.320 447 A C -0.561 176.987 177.584 -0.059 0.000 1.217 447 A CA -0.652 51.345 52.037 -0.066 0.000 0.840 447 A CB 0.256 19.239 19.000 -0.028 0.000 1.179 447 A HN 0.538 nan 8.150 nan 0.000 0.504 448 L N 2.246 123.410 121.223 -0.099 0.000 2.334 448 L HA 0.478 4.818 4.340 0.000 0.000 0.273 448 L C -0.064 176.860 176.870 0.089 0.000 1.013 448 L CA -0.974 53.853 54.840 -0.021 0.000 0.816 448 L CB 1.760 43.773 42.059 -0.077 0.000 1.278 448 L HN 0.721 nan 8.230 nan 0.000 0.431 449 N N 1.829 120.596 118.700 0.111 0.000 2.511 449 N HA 0.215 4.955 4.740 0.000 0.000 0.249 449 N C -0.123 175.466 175.510 0.132 0.000 0.971 449 N CA -0.351 52.769 53.050 0.115 0.000 0.938 449 N CB 1.904 40.434 38.487 0.071 0.000 1.131 449 N HN 0.471 nan 8.380 nan 0.000 0.505 450 V N 0.965 120.971 119.914 0.154 0.000 3.249 450 V HA 0.368 4.488 4.120 0.000 0.000 0.338 450 V C 0.690 176.792 176.094 0.015 0.000 1.363 450 V CA -0.301 62.050 62.300 0.085 0.000 1.205 450 V CB -0.355 31.501 31.823 0.055 0.000 1.164 450 V HN 0.426 nan 8.190 nan 0.000 0.458 451 N N 0.826 119.538 118.700 0.021 0.000 2.373 451 N HA 0.291 5.031 4.740 0.000 0.000 0.181 451 N C 0.615 176.121 175.510 -0.006 0.000 1.082 451 N CA 0.255 53.300 53.050 -0.008 0.000 0.885 451 N CB 0.595 39.081 38.487 -0.003 0.000 0.977 451 N HN 0.494 nan 8.380 nan 0.000 0.462 452 L N 1.233 122.461 121.223 0.009 0.000 2.479 452 L HA 0.312 4.652 4.340 0.000 0.000 0.249 452 L C -1.865 175.003 176.870 -0.004 0.000 1.178 452 L CA -1.677 53.167 54.840 0.007 0.000 0.811 452 L CB -0.294 41.778 42.059 0.022 0.000 1.187 452 L HN -0.222 nan 8.230 nan 0.000 0.480 453 P HA 0.010 nan 4.420 nan 0.000 0.266 453 P C 0.230 177.523 177.300 -0.012 0.000 1.195 453 P CA -0.222 62.870 63.100 -0.014 0.000 0.768 453 P CB 0.451 32.143 31.700 -0.014 0.000 0.838 454 L N 1.609 122.818 121.223 -0.023 0.000 2.353 454 L HA -0.130 4.210 4.340 0.000 0.000 0.220 454 L C 1.423 178.287 176.870 -0.011 0.000 1.133 454 L CA 1.677 56.502 54.840 -0.026 0.000 0.798 454 L CB -1.011 41.023 42.059 -0.043 0.000 0.922 454 L HN 0.322 nan 8.230 nan 0.000 0.445 455 D N -0.558 119.834 120.400 -0.012 0.000 2.371 455 D HA -0.043 4.597 4.640 0.000 0.000 0.221 455 D C 1.913 178.209 176.300 -0.007 0.000 0.986 455 D CA 0.559 54.552 54.000 -0.012 0.000 0.899 455 D CB 0.110 40.896 40.800 -0.024 0.000 0.902 455 D HN 0.149 nan 8.370 nan 0.000 0.530 456 R N -0.263 120.243 120.500 0.010 0.000 2.509 456 R HA 0.168 4.508 4.340 0.000 0.000 0.297 456 R C 1.565 177.922 176.300 0.094 0.000 0.951 456 R CA -0.213 55.909 56.100 0.038 0.000 1.103 456 R CB 0.042 30.354 30.300 0.020 0.000 1.283 456 R HN 0.150 nan 8.270 nan 0.000 0.534 457 L N 1.768 123.028 121.223 0.062 0.000 1.994 457 L HA -0.087 4.253 4.340 0.000 0.000 0.208 457 L C 1.558 178.489 176.870 0.101 0.000 1.071 457 L CA 1.860 56.736 54.840 0.061 0.000 0.745 457 L CB -0.563 41.495 42.059 -0.001 0.000 0.892 457 L HN 0.064 nan 8.230 nan 0.000 0.431 458 N N -0.939 117.824 118.700 0.106 0.000 2.192 458 N HA -0.254 4.487 4.740 0.000 0.000 0.188 458 N C 1.847 177.490 175.510 0.221 0.000 1.013 458 N CA 1.623 54.763 53.050 0.149 0.000 0.863 458 N CB -0.387 38.188 38.487 0.148 0.000 0.990 458 N HN 0.342 nan 8.380 nan 0.000 0.430 459 F N 1.567 121.549 119.950 0.053 0.000 2.234 459 F HA -0.051 4.477 4.527 0.000 0.000 0.296 459 F C 2.447 178.289 175.800 0.070 0.000 1.089 459 F CA 0.780 58.812 58.000 0.055 0.000 1.343 459 F CB -0.115 38.900 39.000 0.024 0.000 1.040 459 F HN -0.042 nan 8.300 nan 0.000 0.498 460 E N 0.378 120.696 120.200 0.196 0.000 2.106 460 E HA -0.154 4.197 4.350 0.000 0.000 0.192 460 E C 2.114 178.791 176.600 0.127 0.000 0.984 460 E CA 1.362 57.841 56.400 0.132 0.000 0.806 460 E CB -0.438 29.345 29.700 0.137 0.000 0.750 460 E HN 0.442 nan 8.360 nan 0.000 0.458 461 L N -0.523 120.804 121.223 0.173 0.000 2.141 461 L HA -0.008 4.332 4.340 0.000 0.000 0.209 461 L C 2.393 179.412 176.870 0.247 0.000 1.094 461 L CA 0.975 55.986 54.840 0.285 0.000 0.763 461 L CB -0.603 41.633 42.059 0.295 0.000 0.908 461 L HN 0.304 nan 8.230 nan 0.000 0.437 462 G N -0.451 108.403 108.800 0.090 0.000 2.498 462 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 462 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 462 G C 1.526 176.392 174.900 -0.057 0.000 1.119 462 G CA 0.561 45.651 45.100 -0.016 0.000 0.766 462 G HN 0.225 nan 8.290 nan 0.000 0.552 463 V N 1.070 120.956 119.914 -0.046 0.000 2.720 463 V HA -0.083 4.038 4.120 0.000 0.000 0.256 463 V C 3.092 179.154 176.094 -0.052 0.000 1.082 463 V CA 1.591 63.857 62.300 -0.057 0.000 1.101 463 V CB -0.428 31.376 31.823 -0.032 0.000 0.693 463 V HN 0.453 nan 8.190 nan 0.000 0.479 464 A N -0.453 122.349 122.820 -0.030 0.000 2.168 464 A HA 0.101 4.421 4.320 0.000 0.000 0.215 464 A C 1.113 178.602 177.584 -0.159 0.000 1.152 464 A CA 0.139 52.087 52.037 -0.149 0.000 0.716 464 A CB -0.499 18.313 19.000 -0.313 0.000 0.794 464 A HN 0.501 nan 8.150 nan 0.000 0.465 465 I N 1.312 121.833 120.570 -0.082 0.000 2.906 465 I HA -0.137 4.033 4.170 0.000 0.000 0.301 465 I C 0.106 176.175 176.117 -0.081 0.000 1.221 465 I CA 0.583 61.839 61.300 -0.073 0.000 1.435 465 I CB 0.036 38.008 38.000 -0.047 0.000 1.345 465 I HN 0.334 nan 8.210 nan 0.000 0.558 466 D N 2.957 123.307 120.400 -0.084 0.000 3.077 466 D HA -0.169 4.471 4.640 0.000 0.000 0.217 466 D C 0.107 176.370 176.300 -0.062 0.000 1.162 466 D CA 0.935 54.895 54.000 -0.066 0.000 0.943 466 D CB -0.562 40.212 40.800 -0.044 0.000 1.122 466 D HN 0.495 nan 8.370 nan 0.000 0.413 467 Q N -0.946 118.794 119.800 -0.100 0.000 2.259 467 Q HA 0.294 4.634 4.340 0.000 0.000 0.246 467 Q C 1.107 177.073 176.000 -0.058 0.000 0.920 467 Q CA -0.414 55.346 55.803 -0.072 0.000 0.895 467 Q CB 0.545 29.212 28.738 -0.118 0.000 1.220 467 Q HN 0.157 nan 8.270 nan 0.000 0.439 468 F N 1.995 121.866 119.950 -0.131 0.000 2.163 468 F HA -0.073 4.455 4.527 0.000 0.000 0.297 468 F C 0.353 176.055 175.800 -0.164 0.000 1.094 468 F CA 0.718 58.638 58.000 -0.134 0.000 1.290 468 F CB 0.444 39.381 39.000 -0.106 0.000 1.017 468 F HN 0.501 nan 8.300 nan 0.000 0.483 469 L N -2.504 118.685 121.223 -0.056 0.000 2.600 469 L HA 0.743 5.083 4.340 0.000 0.000 0.257 469 L C -1.489 175.297 176.870 -0.139 0.000 1.048 469 L CA -1.384 53.353 54.840 -0.171 0.000 0.869 469 L CB 1.613 43.627 42.059 -0.074 0.000 1.482 469 L HN -0.375 nan 8.230 nan 0.000 0.408 470 V N 0.521 120.335 119.914 -0.167 0.000 2.876 470 V HA 0.793 4.914 4.120 0.000 0.000 0.312 470 V C -0.917 175.094 176.094 -0.139 0.000 1.085 470 V CA -0.633 61.557 62.300 -0.183 0.000 0.945 470 V CB 2.415 34.078 31.823 -0.267 0.000 1.017 470 V HN 0.658 nan 8.190 nan 0.000 0.428 471 V N 3.934 123.736 119.914 -0.187 0.000 2.407 471 V HA 0.460 4.580 4.120 0.000 0.000 0.291 471 V C -0.940 175.059 176.094 -0.158 0.000 1.018 471 V CA -0.435 61.799 62.300 -0.109 0.000 0.842 471 V CB 1.465 33.243 31.823 -0.075 0.000 0.996 471 V HN 0.681 nan 8.190 nan 0.000 0.426 472 F N 3.176 123.201 119.950 0.126 0.000 2.377 472 F HA 0.375 4.902 4.527 0.000 0.000 0.360 472 F C 0.988 176.810 175.800 0.036 0.000 1.147 472 F CA -0.268 57.789 58.000 0.094 0.000 1.170 472 F CB 0.470 39.536 39.000 0.109 0.000 1.339 472 F HN 0.407 nan 8.300 nan 0.000 0.552 473 E N 2.629 122.914 120.200 0.141 0.000 2.338 473 E HA -0.015 4.336 4.350 0.000 0.000 0.272 473 E C 0.157 176.805 176.600 0.081 0.000 1.029 473 E CA 0.110 56.557 56.400 0.078 0.000 0.872 473 E CB 0.573 30.297 29.700 0.040 0.000 1.015 473 E HN 0.463 nan 8.360 nan 0.000 0.417 474 D N 1.742 122.177 120.400 0.059 0.000 2.704 474 D HA -0.169 4.471 4.640 0.000 0.000 0.232 474 D C -0.794 175.534 176.300 0.048 0.000 1.183 474 D CA 0.395 54.430 54.000 0.057 0.000 0.647 474 D CB -0.736 40.093 40.800 0.048 0.000 1.013 474 D HN 0.072 nan 8.370 nan 0.000 0.415 475 V N 1.223 121.163 119.914 0.044 0.000 2.529 475 V HA 0.000 4.120 4.120 0.000 0.000 0.292 475 V C 0.990 177.009 176.094 -0.124 0.000 1.028 475 V CA 0.194 62.484 62.300 -0.017 0.000 1.074 475 V CB 1.189 33.005 31.823 -0.011 0.000 0.958 475 V HN 0.144 nan 8.190 nan 0.000 0.481 476 K N 3.683 123.950 120.400 -0.222 0.000 2.172 476 K HA 0.618 4.938 4.320 0.000 0.000 0.276 476 K C 0.373 176.539 176.600 -0.724 0.000 1.013 476 K CA -0.010 55.964 56.287 -0.520 0.000 0.913 476 K CB 1.272 33.614 32.500 -0.262 0.000 1.055 476 K HN 0.826 nan 8.250 nan 0.000 0.461 477 G N 0.067 107.954 108.800 -1.522 0.000 2.795 477 G HA2 0.255 4.215 3.960 0.000 0.000 0.267 477 G HA3 0.255 4.215 3.960 0.000 0.000 0.267 477 G C 0.348 175.040 174.900 -0.347 0.000 1.362 477 G CA -0.097 44.549 45.100 -0.757 0.000 1.048 477 G HN 0.684 nan 8.290 nan 0.000 0.547 478 T N -4.109 110.419 114.554 -0.043 0.000 2.964 478 T HA 0.239 4.590 4.350 0.000 0.000 0.249 478 T C 1.379 176.161 174.700 0.137 0.000 1.000 478 T CA 0.809 62.941 62.100 0.053 0.000 0.992 478 T CB 0.352 69.223 68.868 0.005 0.000 1.087 478 T HN 0.806 nan 8.240 nan 0.000 0.489 479 G N 0.257 109.155 108.800 0.163 0.000 2.915 479 G HA2 0.503 4.463 3.960 0.000 0.000 0.298 479 G HA3 0.503 4.463 3.960 0.000 0.000 0.298 479 G C 0.645 175.641 174.900 0.160 0.000 0.837 479 G CA -0.184 44.996 45.100 0.134 0.000 1.752 479 G HN 0.885 nan 8.290 nan 0.000 0.526 480 G N 1.815 110.685 108.800 0.117 0.000 4.681 480 G HA2 -0.088 3.872 3.960 0.000 0.000 0.220 480 G HA3 -0.088 3.872 3.960 0.000 0.000 0.220 480 G C 0.603 175.485 174.900 -0.030 0.000 0.713 480 G CA 0.119 45.212 45.100 -0.012 0.000 1.021 480 G HN 0.609 nan 8.290 nan 0.000 0.751 481 E N 0.974 121.202 120.200 0.045 0.000 2.533 481 E HA 0.005 4.355 4.350 0.000 0.000 0.201 481 E C 1.869 178.472 176.600 0.004 0.000 1.097 481 E CA 1.155 57.578 56.400 0.038 0.000 0.887 481 E CB -0.006 29.727 29.700 0.055 0.000 0.855 481 E HN 0.446 nan 8.360 nan 0.000 0.540 482 S N 0.901 116.592 115.700 -0.014 0.000 2.427 482 S HA 0.057 4.527 4.470 0.000 0.000 0.224 482 S C 1.591 176.171 174.600 -0.033 0.000 1.047 482 S CA -0.298 57.891 58.200 -0.018 0.000 0.953 482 S CB -0.011 63.180 63.200 -0.015 0.000 0.824 482 S HN 0.043 nan 8.310 nan 0.000 0.502 483 R N 2.473 122.938 120.500 -0.058 0.000 3.385 483 R HA 0.260 4.600 4.340 0.000 0.000 0.236 483 R C -0.437 175.821 176.300 -0.070 0.000 1.663 483 R CA 0.350 56.408 56.100 -0.069 0.000 1.444 483 R CB -1.337 28.904 30.300 -0.099 0.000 1.218 483 R HN 0.340 nan 8.270 nan 0.000 0.575 484 D N -0.546 119.827 120.400 -0.045 0.000 2.983 484 D HA -0.222 4.418 4.640 0.000 0.000 0.225 484 D C -0.709 175.569 176.300 -0.036 0.000 1.174 484 D CA 0.939 54.920 54.000 -0.031 0.000 0.831 484 D CB -1.036 39.748 40.800 -0.027 0.000 1.104 484 D HN 0.327 nan 8.370 nan 0.000 0.421 485 L N 0.579 121.764 121.223 -0.065 0.000 2.265 485 L HA 0.348 4.688 4.340 0.000 0.000 0.289 485 L C -1.917 174.995 176.870 0.071 0.000 1.033 485 L CA -1.651 53.145 54.840 -0.073 0.000 0.814 485 L CB 1.159 42.996 42.059 -0.369 0.000 1.203 485 L HN -0.351 nan 8.230 nan 0.000 0.423 486 P HA 0.042 nan 4.420 nan 0.000 0.270 486 P C -0.567 176.864 177.300 0.219 0.000 1.227 486 P CA 0.018 63.199 63.100 0.135 0.000 0.788 486 P CB 0.626 32.386 31.700 0.100 0.000 0.926 487 S N -0.261 115.512 115.700 0.121 0.000 2.617 487 S HA 0.769 5.239 4.470 0.000 0.000 0.283 487 S C 0.221 174.817 174.600 -0.006 0.000 1.189 487 S CA -0.208 58.039 58.200 0.078 0.000 1.036 487 S CB 1.296 64.527 63.200 0.052 0.000 1.014 487 S HN 0.675 nan 8.310 nan 0.000 0.522 488 G N 0.347 109.093 108.800 -0.090 0.000 2.682 488 G HA2 0.442 4.402 3.960 0.000 0.000 0.290 488 G HA3 0.442 4.402 3.960 0.000 0.000 0.290 488 G C -0.877 173.949 174.900 -0.125 0.000 1.425 488 G CA -0.461 44.576 45.100 -0.105 0.000 0.807 488 G HN 0.460 nan 8.290 nan 0.000 0.482 489 Q N -0.030 119.709 119.800 -0.103 0.000 2.247 489 Q HA 0.161 4.501 4.340 0.000 0.000 0.204 489 Q C 2.036 177.964 176.000 -0.120 0.000 0.872 489 Q CA 0.478 56.220 55.803 -0.101 0.000 0.951 489 Q CB 1.064 29.757 28.738 -0.075 0.000 1.099 489 Q HN 0.709 nan 8.270 nan 0.000 0.501 490 G N 1.705 110.423 108.800 -0.137 0.000 2.446 490 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 490 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 490 G C 1.404 176.208 174.900 -0.159 0.000 1.168 490 G CA 0.374 45.392 45.100 -0.135 0.000 0.771 490 G HN 0.252 nan 8.290 nan 0.000 0.551 491 I N 1.571 122.040 120.570 -0.169 0.000 2.226 491 I HA -0.119 4.051 4.170 0.000 0.000 0.245 491 I C 2.366 178.399 176.117 -0.140 0.000 1.100 491 I CA 0.931 62.148 61.300 -0.139 0.000 1.374 491 I CB -1.062 36.864 38.000 -0.122 0.000 1.057 491 I HN 0.132 nan 8.210 nan 0.000 0.413 492 N N 1.404 120.026 118.700 -0.131 0.000 2.166 492 N HA -0.164 4.576 4.740 0.000 0.000 0.186 492 N C 1.522 176.944 175.510 -0.146 0.000 1.019 492 N CA 1.086 54.064 53.050 -0.120 0.000 0.856 492 N CB -0.418 38.011 38.487 -0.098 0.000 0.993 492 N HN 0.390 nan 8.380 nan 0.000 0.426 493 N N 1.141 119.744 118.700 -0.161 0.000 2.120 493 N HA -0.040 4.700 4.740 0.000 0.000 0.188 493 N C 1.935 177.282 175.510 -0.272 0.000 1.024 493 N CA 0.495 53.430 53.050 -0.193 0.000 0.852 493 N CB -0.466 37.918 38.487 -0.172 0.000 1.003 493 N HN 0.269 nan 8.380 nan 0.000 0.424 494 L N 0.422 121.462 121.223 -0.305 0.000 2.083 494 L HA -0.153 4.187 4.340 0.000 0.000 0.209 494 L C 1.753 178.426 176.870 -0.328 0.000 1.083 494 L CA 1.144 55.740 54.840 -0.405 0.000 0.752 494 L CB -0.381 41.434 42.059 -0.406 0.000 0.899 494 L HN 0.092 nan 8.230 nan 0.000 0.433 495 D N -0.141 120.113 120.400 -0.243 0.000 2.310 495 D HA -0.151 4.489 4.640 0.000 0.000 0.212 495 D C 1.603 177.791 176.300 -0.187 0.000 0.965 495 D CA 0.667 54.545 54.000 -0.203 0.000 0.879 495 D CB 0.142 40.851 40.800 -0.152 0.000 0.921 495 D HN 0.148 nan 8.370 nan 0.000 0.510 496 N N -0.363 118.215 118.700 -0.204 0.000 2.336 496 N HA 0.087 4.827 4.740 0.000 0.000 0.189 496 N C 0.157 175.527 175.510 -0.233 0.000 1.113 496 N CA 0.215 53.155 53.050 -0.183 0.000 0.858 496 N CB 0.563 38.948 38.487 -0.169 0.000 0.970 496 N HN 0.308 nan 8.380 nan 0.000 0.471 497 L N 0.254 121.298 121.223 -0.299 0.000 3.209 497 L HA 0.327 4.667 4.340 0.000 0.000 0.279 497 L C 1.346 178.097 176.870 -0.199 0.000 1.301 497 L CA -0.130 54.488 54.840 -0.371 0.000 1.004 497 L CB 0.471 42.135 42.059 -0.658 0.000 1.402 497 L HN -0.151 nan 8.230 nan 0.000 0.577 498 R N 0.007 120.420 120.500 -0.144 0.000 2.127 498 R HA -0.191 4.149 4.340 0.000 0.000 0.238 498 R C 1.587 177.871 176.300 -0.027 0.000 1.134 498 R CA 1.506 57.539 56.100 -0.111 0.000 0.975 498 R CB -0.123 30.118 30.300 -0.099 0.000 0.865 498 R HN 0.285 nan 8.270 nan 0.000 0.447 499 D N -0.091 120.333 120.400 0.041 0.000 2.117 499 D HA -0.168 4.472 4.640 0.000 0.000 0.197 499 D C 1.522 177.884 176.300 0.103 0.000 0.987 499 D CA 1.310 55.360 54.000 0.084 0.000 0.829 499 D CB 0.017 40.898 40.800 0.135 0.000 0.961 499 D HN 0.172 nan 8.370 nan 0.000 0.460 500 Y N 0.459 120.661 120.300 -0.162 0.000 2.184 500 Y HA 0.019 4.570 4.550 0.000 0.000 0.290 500 Y C 2.469 178.353 175.900 -0.026 0.000 1.129 500 Y CA 0.625 58.589 58.100 -0.226 0.000 1.144 500 Y CB -0.700 37.345 38.460 -0.692 0.000 0.995 500 Y HN -0.025 nan 8.280 nan 0.000 0.513 501 L N -0.507 120.741 121.223 0.040 0.000 2.093 501 L HA -0.198 4.142 4.340 0.000 0.000 0.208 501 L C 1.845 178.817 176.870 0.171 0.000 1.085 501 L CA 1.244 56.086 54.840 0.003 0.000 0.755 501 L CB -0.526 41.357 42.059 -0.293 0.000 0.904 501 L HN 0.157 nan 8.230 nan 0.000 0.435 502 D N 0.616 121.071 120.400 0.093 0.000 2.117 502 D HA -0.101 4.539 4.640 0.000 0.000 0.197 502 D C 1.712 178.086 176.300 0.124 0.000 0.987 502 D CA 1.470 55.526 54.000 0.094 0.000 0.829 502 D CB -0.289 40.536 40.800 0.042 0.000 0.961 502 D HN 0.375 nan 8.370 nan 0.000 0.460 503 G N 0.078 108.955 108.800 0.128 0.000 2.198 503 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 503 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 503 G C 1.139 176.071 174.900 0.054 0.000 1.025 503 G CA 0.870 46.035 45.100 0.109 0.000 0.769 503 G HN 0.333 nan 8.290 nan 0.000 0.507 504 S N -1.787 113.936 115.700 0.038 0.000 2.412 504 S HA 0.326 4.796 4.470 0.000 0.000 0.223 504 S C 1.205 175.810 174.600 0.007 0.000 1.048 504 S CA 0.916 59.128 58.200 0.021 0.000 0.954 504 S CB 0.510 63.722 63.200 0.019 0.000 0.840 504 S HN 0.450 nan 8.310 nan 0.000 0.503 505 V N 2.450 122.365 119.914 0.001 0.000 2.732 505 V HA 0.327 4.447 4.120 0.000 0.000 0.310 505 V C -0.302 175.775 176.094 -0.028 0.000 1.053 505 V CA -0.954 61.339 62.300 -0.012 0.000 0.957 505 V CB 1.700 33.516 31.823 -0.012 0.000 1.018 505 V HN 0.191 nan 8.190 nan 0.000 0.452 506 K N 2.045 122.425 120.400 -0.034 0.000 2.298 506 K HA 0.478 4.798 4.320 0.000 0.000 0.280 506 K C -0.339 176.209 176.600 -0.086 0.000 1.032 506 K CA -0.265 55.992 56.287 -0.050 0.000 0.958 506 K CB 1.333 33.812 32.500 -0.036 0.000 0.978 506 K HN 0.600 nan 8.250 nan 0.000 0.472 507 V N -0.455 119.366 119.914 -0.155 0.000 3.096 507 V HA 0.383 4.504 4.120 0.000 0.000 0.319 507 V C -0.548 175.469 176.094 -0.129 0.000 1.082 507 V CA -1.145 61.005 62.300 -0.250 0.000 1.022 507 V CB 1.523 32.876 31.823 -0.783 0.000 1.103 507 V HN 0.714 nan 8.190 nan 0.000 0.455 508 N N 2.026 120.688 118.700 -0.063 0.000 2.546 508 N HA 0.621 5.361 4.740 0.000 0.000 0.238 508 N C -0.950 174.602 175.510 0.070 0.000 0.984 508 N CA -0.405 52.654 53.050 0.014 0.000 0.935 508 N CB 1.125 39.633 38.487 0.035 0.000 1.122 508 N HN 0.624 nan 8.380 nan 0.000 0.510 509 L N 1.852 123.115 121.223 0.067 0.000 2.325 509 L HA 0.427 4.767 4.340 0.000 0.000 0.279 509 L C 0.413 177.325 176.870 0.071 0.000 1.054 509 L CA -0.800 54.104 54.840 0.107 0.000 0.804 509 L CB 1.008 43.135 42.059 0.113 0.000 1.200 509 L HN 0.568 nan 8.230 nan 0.000 0.436 510 E N 2.506 122.749 120.200 0.072 0.000 2.238 510 E HA 0.654 5.005 4.350 0.000 0.000 0.267 510 E C -1.270 175.287 176.600 -0.072 0.000 0.887 510 E CA -1.123 55.309 56.400 0.052 0.000 0.769 510 E CB 2.852 32.634 29.700 0.137 0.000 1.187 510 E HN 0.411 nan 8.360 nan 0.000 0.416 511 K N 2.052 122.404 120.400 -0.079 0.000 2.523 511 K HA 0.224 4.544 4.320 0.000 0.000 0.257 511 K C -1.016 175.572 176.600 -0.021 0.000 0.932 511 K CA -0.824 55.318 56.287 -0.241 0.000 0.812 511 K CB 1.491 33.876 32.500 -0.192 0.000 1.326 511 K HN 0.646 nan 8.250 nan 0.000 0.433 512 K N 3.289 123.729 120.400 0.068 0.000 3.161 512 K HA -0.230 4.090 4.320 0.000 0.000 0.270 512 K C -1.003 175.823 176.600 0.377 0.000 1.115 512 K CA 1.394 57.840 56.287 0.264 0.000 0.789 512 K CB -1.982 30.595 32.500 0.128 0.000 1.256 512 K HN 1.024 nan 8.250 nan 0.000 0.492 513 H N -1.231 118.089 119.070 0.417 0.000 2.765 513 H HA -0.163 4.393 4.556 0.000 0.000 0.332 513 H C -1.274 174.149 175.328 0.158 0.000 1.180 513 H CA 0.921 57.132 56.048 0.271 0.000 1.142 513 H CB -0.607 29.238 29.762 0.139 0.000 1.576 513 H HN 0.348 nan 8.280 nan 0.000 0.420 514 L N 2.399 123.777 121.223 0.259 0.000 3.729 514 L HA 0.034 4.375 4.340 0.000 0.000 0.263 514 L C -1.094 175.836 176.870 0.099 0.000 0.992 514 L CA -0.668 54.240 54.840 0.114 0.000 1.118 514 L CB 0.780 42.868 42.059 0.049 0.000 1.885 514 L HN 0.285 nan 8.230 nan 0.000 0.531 515 N N 4.000 122.750 118.700 0.083 0.000 2.434 515 N HA 0.140 4.880 4.740 0.000 0.000 0.273 515 N C -0.394 175.140 175.510 0.040 0.000 1.210 515 N CA 0.243 53.333 53.050 0.066 0.000 0.992 515 N CB 0.329 38.854 38.487 0.064 0.000 1.355 515 N HN 0.360 nan 8.380 nan 0.000 0.495 516 K N 2.023 122.442 120.400 0.032 0.000 2.861 516 K HA 0.282 4.602 4.320 0.000 0.000 0.210 516 K C -0.269 176.337 176.600 0.009 0.000 1.112 516 K CA -0.287 56.011 56.287 0.018 0.000 1.076 516 K CB 0.678 33.188 32.500 0.016 0.000 0.853 516 K HN 0.174 nan 8.250 nan 0.000 0.463 517 R N 0.779 121.285 120.500 0.011 0.000 2.983 517 R HA 0.113 4.453 4.340 0.000 0.000 0.290 517 R C -1.514 174.787 176.300 0.002 0.000 1.327 517 R CA -0.182 55.919 56.100 0.002 0.000 1.062 517 R CB 1.464 31.762 30.300 -0.003 0.000 1.307 517 R HN -0.023 nan 8.270 nan 0.000 0.389 518 T N 4.439 118.989 114.554 -0.005 0.000 2.743 518 T HA 0.435 4.786 4.350 0.000 0.000 0.292 518 T C -0.105 174.581 174.700 -0.022 0.000 0.972 518 T CA -0.312 61.780 62.100 -0.014 0.000 0.967 518 T CB 1.097 69.958 68.868 -0.011 0.000 0.926 518 T HN 0.536 nan 8.240 nan 0.000 0.459 519 Q N 2.354 122.135 119.800 -0.031 0.000 2.630 519 Q HA 0.547 4.887 4.340 0.000 0.000 0.295 519 Q C -1.319 174.660 176.000 -0.035 0.000 0.944 519 Q CA -1.207 54.576 55.803 -0.034 0.000 0.766 519 Q CB 0.906 29.620 28.738 -0.039 0.000 1.471 519 Q HN 0.264 nan 8.270 nan 0.000 0.416 520 I N 2.051 122.602 120.570 -0.032 0.000 2.556 520 I HA 0.125 4.295 4.170 0.000 0.000 0.284 520 I C 0.135 176.260 176.117 0.014 0.000 1.114 520 I CA 0.083 61.377 61.300 -0.010 0.000 1.418 520 I CB -0.338 37.649 38.000 -0.022 0.000 1.394 520 I HN 0.650 nan 8.210 nan 0.000 0.552 521 F N 9.114 129.010 119.950 -0.091 0.000 2.506 521 F HA 0.250 4.778 4.527 0.000 0.000 0.351 521 F C -1.796 174.019 175.800 0.026 0.000 1.136 521 F CA -1.526 56.453 58.000 -0.033 0.000 1.298 521 F CB 0.307 39.307 39.000 0.001 0.000 1.145 521 F HN 0.339 nan 8.300 nan 0.000 0.593 522 P HA 0.139 nan 4.420 nan 0.000 0.269 522 P C -2.532 174.694 177.300 -0.123 0.000 1.215 522 P CA -0.766 62.114 63.100 -0.367 0.000 0.780 522 P CB 0.161 31.561 31.700 -0.499 0.000 0.898 523 P HA 0.394 nan 4.420 nan 0.000 0.289 523 P C -0.074 176.773 177.300 -0.755 0.000 1.299 523 P CA 0.113 62.946 63.100 -0.446 0.000 0.766 523 P CB 0.890 32.335 31.700 -0.425 0.000 1.226 524 G N -1.298 106.753 108.800 -1.249 0.000 2.404 524 G HA2 0.377 4.337 3.960 0.000 0.000 0.253 524 G HA3 0.377 4.337 3.960 0.000 0.000 0.253 524 G C -1.794 172.935 174.900 -0.285 0.000 1.253 524 G CA -0.619 44.089 45.100 -0.654 0.000 0.917 524 G HN 0.443 nan 8.290 nan 0.000 0.480 525 I N -0.175 120.438 120.570 0.073 0.000 2.785 525 I HA 0.661 4.832 4.170 0.000 0.000 0.302 525 I C -0.657 175.606 176.117 0.242 0.000 1.069 525 I CA -1.251 60.091 61.300 0.070 0.000 1.045 525 I CB 2.434 40.211 38.000 -0.371 0.000 1.236 525 I HN 0.284 nan 8.210 nan 0.000 0.429 526 V N 2.582 122.551 119.914 0.091 0.000 2.577 526 V HA 0.479 4.599 4.120 0.000 0.000 0.303 526 V C -0.210 175.851 176.094 -0.055 0.000 1.042 526 V CA -0.489 61.881 62.300 0.116 0.000 0.872 526 V CB 2.119 33.995 31.823 0.088 0.000 0.998 526 V HN 0.879 nan 8.190 nan 0.000 0.423 527 T N 3.617 118.171 114.554 0.000 0.000 2.856 527 T HA 0.927 5.277 4.350 0.000 0.000 0.283 527 T C -0.659 174.070 174.700 0.048 0.000 1.008 527 T CA -0.663 61.444 62.100 0.010 0.000 0.997 527 T CB 1.796 70.657 68.868 -0.012 0.000 0.992 527 T HN 0.885 nan 8.240 nan 0.000 0.454 528 M N 1.006 120.646 119.600 0.066 0.000 2.732 528 M HA 0.529 5.009 4.480 0.000 0.000 0.272 528 M C -1.549 174.834 176.300 0.139 0.000 1.203 528 M CA -1.019 54.355 55.300 0.122 0.000 0.841 528 M CB 1.305 33.993 32.600 0.148 0.000 1.685 528 M HN 0.523 nan 8.290 nan 0.000 0.492 529 N N -0.019 118.813 118.700 0.220 0.000 2.374 529 N HA 0.205 4.945 4.740 0.000 0.000 0.284 529 N C -0.864 174.682 175.510 0.060 0.000 1.280 529 N CA -0.664 52.439 53.050 0.088 0.000 0.963 529 N CB 0.467 38.955 38.487 0.001 0.000 1.141 529 N HN 0.663 nan 8.380 nan 0.000 0.565 530 E N 0.278 120.422 120.200 -0.094 0.000 2.467 530 E HA 0.018 4.368 4.350 0.000 0.000 0.321 530 E C -0.931 175.597 176.600 -0.122 0.000 1.388 530 E CA 0.122 56.480 56.400 -0.071 0.000 1.508 530 E CB -0.245 29.412 29.700 -0.071 0.000 1.250 530 E HN 0.342 nan 8.360 nan 0.000 0.500 531 Y N -0.219 120.097 120.300 0.027 0.000 2.392 531 Y HA 0.161 4.712 4.550 0.000 0.000 0.323 531 Y C 1.080 176.999 175.900 0.031 0.000 1.291 531 Y CA -0.764 57.351 58.100 0.024 0.000 1.345 531 Y CB 0.948 39.421 38.460 0.022 0.000 1.320 531 Y HN -0.004 nan 8.280 nan 0.000 0.518 532 S N 0.425 116.252 115.700 0.213 0.000 2.545 532 S HA 0.460 4.931 4.470 0.000 0.000 0.275 532 S C -1.020 173.650 174.600 0.117 0.000 1.299 532 S CA -0.597 57.678 58.200 0.125 0.000 1.048 532 S CB 0.018 63.270 63.200 0.087 0.000 0.938 532 S HN 0.388 nan 8.310 nan 0.000 0.496 533 V N 7.570 127.546 119.914 0.103 0.000 2.409 533 V HA 0.395 4.515 4.120 0.000 0.000 0.291 533 V C -2.115 174.010 176.094 0.052 0.000 1.020 533 V CA -1.754 60.606 62.300 0.099 0.000 0.848 533 V CB 1.214 33.141 31.823 0.173 0.000 0.990 533 V HN 0.788 nan 8.190 nan 0.000 0.430 534 P HA 0.123 nan 4.420 nan 0.000 0.267 534 P C 0.768 178.051 177.300 -0.028 0.000 1.200 534 P CA -0.378 62.712 63.100 -0.015 0.000 0.772 534 P CB 0.563 32.238 31.700 -0.042 0.000 0.855 535 K N 0.477 120.862 120.400 -0.024 0.000 2.103 535 K HA -0.199 4.121 4.320 0.000 0.000 0.207 535 K C 1.435 177.999 176.600 -0.061 0.000 1.048 535 K CA 2.144 58.414 56.287 -0.029 0.000 0.930 535 K CB -1.405 31.083 32.500 -0.020 0.000 0.716 535 K HN 0.488 nan 8.250 nan 0.000 0.444 536 T N -0.002 114.508 114.554 -0.074 0.000 2.746 536 T HA -0.136 4.214 4.350 0.000 0.000 0.267 536 T C 1.830 176.432 174.700 -0.164 0.000 1.039 536 T CA 1.105 63.146 62.100 -0.100 0.000 1.142 536 T CB -0.334 68.479 68.868 -0.091 0.000 0.866 536 T HN 0.186 nan 8.240 nan 0.000 0.444 537 L N 0.999 122.105 121.223 -0.196 0.000 2.095 537 L HA 0.193 4.533 4.340 0.000 0.000 0.204 537 L C 2.707 179.260 176.870 -0.529 0.000 1.080 537 L CA 1.664 56.292 54.840 -0.353 0.000 0.759 537 L CB -1.144 40.750 42.059 -0.274 0.000 0.914 537 L HN 0.197 nan 8.230 nan 0.000 0.439 538 Q N 0.062 119.707 119.800 -0.258 0.000 2.181 538 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 538 Q C 2.058 177.981 176.000 -0.128 0.000 0.980 538 Q CA 1.903 57.638 55.803 -0.113 0.000 0.862 538 Q CB -0.441 28.323 28.738 0.043 0.000 0.905 538 Q HN 0.594 nan 8.270 nan 0.000 0.429 539 A N -0.260 122.479 122.820 -0.135 0.000 2.178 539 A HA -0.129 4.191 4.320 0.000 0.000 0.218 539 A C 1.516 179.044 177.584 -0.093 0.000 1.157 539 A CA 1.107 53.097 52.037 -0.078 0.000 0.689 539 A CB -0.253 18.708 19.000 -0.066 0.000 0.787 539 A HN 0.182 nan 8.150 nan 0.000 0.465 540 R N -1.092 119.259 120.500 -0.248 0.000 2.280 540 R HA 0.230 4.570 4.340 0.000 0.000 0.195 540 R C -0.498 175.810 176.300 0.013 0.000 0.935 540 R CA -0.251 55.733 56.100 -0.194 0.000 1.033 540 R CB -0.715 29.364 30.300 -0.368 0.000 0.964 540 R HN 0.567 nan 8.270 nan 0.000 0.489 541 F N 0.248 120.271 119.950 0.121 0.000 2.350 541 F HA 0.142 4.669 4.527 0.000 0.000 0.365 541 F C 1.628 177.501 175.800 0.122 0.000 1.122 541 F CA -0.696 57.407 58.000 0.172 0.000 1.139 541 F CB 1.582 40.666 39.000 0.141 0.000 1.220 541 F HN -0.265 nan 8.300 nan 0.000 0.499 542 V N 3.870 123.990 119.914 0.344 0.000 2.809 542 V HA -0.036 4.084 4.120 0.000 0.000 0.256 542 V C 0.493 176.592 176.094 0.009 0.000 1.080 542 V CA 1.577 63.982 62.300 0.176 0.000 1.102 542 V CB -0.369 31.585 31.823 0.219 0.000 0.705 542 V HN 0.700 nan 8.190 nan 0.000 0.475 543 K N 0.369 120.712 120.400 -0.094 0.000 2.543 543 K HA 0.387 4.708 4.320 0.000 0.000 0.255 543 K C -1.141 175.338 176.600 -0.202 0.000 0.934 543 K CA -0.594 55.476 56.287 -0.361 0.000 0.810 543 K CB 1.814 33.665 32.500 -1.082 0.000 1.315 543 K HN 0.246 nan 8.250 nan 0.000 0.433 544 Q N 5.346 125.069 119.800 -0.129 0.000 2.330 544 Q HA 0.442 4.782 4.340 0.000 0.000 0.269 544 Q C -1.383 174.592 176.000 -0.042 0.000 1.022 544 Q CA -0.699 55.093 55.803 -0.020 0.000 0.796 544 Q CB 1.280 30.036 28.738 0.029 0.000 1.271 544 Q HN 0.596 nan 8.270 nan 0.000 0.450 545 I N 3.542 124.143 120.570 0.052 0.000 2.378 545 I HA 0.301 4.472 4.170 0.000 0.000 0.291 545 I C -0.747 175.396 176.117 0.044 0.000 0.992 545 I CA -0.835 60.428 61.300 -0.062 0.000 1.154 545 I CB 1.673 39.549 38.000 -0.206 0.000 1.315 545 I HN 0.541 nan 8.210 nan 0.000 0.448 546 D N 7.003 127.367 120.400 -0.060 0.000 2.317 546 D HA 0.313 4.953 4.640 0.000 0.000 0.234 546 D C -0.581 175.693 176.300 -0.043 0.000 1.112 546 D CA -0.133 53.890 54.000 0.039 0.000 0.840 546 D CB 1.362 42.160 40.800 -0.002 0.000 1.078 546 D HN 0.081 nan 8.370 nan 0.000 0.486 547 F N 1.670 121.564 119.950 -0.094 0.000 2.384 547 F HA 0.371 4.898 4.527 0.000 0.000 0.338 547 F C 1.149 176.895 175.800 -0.090 0.000 1.103 547 F CA -0.439 57.495 58.000 -0.110 0.000 1.157 547 F CB 0.973 39.913 39.000 -0.101 0.000 1.167 547 F HN -0.070 nan 8.300 nan 0.000 0.529 548 R N 2.423 122.940 120.500 0.027 0.000 2.575 548 R HA 0.432 4.772 4.340 0.000 0.000 0.293 548 R C -2.836 173.427 176.300 -0.061 0.000 0.983 548 R CA -2.010 54.075 56.100 -0.024 0.000 0.887 548 R CB 1.584 31.844 30.300 -0.066 0.000 1.184 548 R HN 0.293 nan 8.270 nan 0.000 0.445 549 P HA 0.059 nan 4.420 nan 0.000 0.268 549 P C -1.107 176.086 177.300 -0.177 0.000 1.204 549 P CA -0.148 62.893 63.100 -0.098 0.000 0.768 549 P CB 0.627 32.284 31.700 -0.072 0.000 0.842 550 K N 2.405 122.630 120.400 -0.291 0.000 2.502 550 K HA 0.189 4.509 4.320 0.000 0.000 0.254 550 K C 0.219 176.521 176.600 -0.497 0.000 0.947 550 K CA -0.601 55.395 56.287 -0.484 0.000 0.834 550 K CB 1.750 33.715 32.500 -0.892 0.000 1.112 550 K HN 0.312 nan 8.250 nan 0.000 0.427 551 D N 1.562 121.765 120.400 -0.329 0.000 2.133 551 D HA -0.216 4.424 4.640 0.000 0.000 0.195 551 D C 1.690 177.785 176.300 -0.342 0.000 0.997 551 D CA 1.982 55.788 54.000 -0.324 0.000 0.840 551 D CB 0.050 40.789 40.800 -0.101 0.000 0.947 551 D HN 0.659 nan 8.370 nan 0.000 0.452 552 Y N 0.181 120.433 120.300 -0.080 0.000 2.293 552 Y HA 0.022 4.572 4.550 0.000 0.000 0.291 552 Y C 2.269 178.160 175.900 -0.015 0.000 1.137 552 Y CA 0.404 58.502 58.100 -0.002 0.000 1.202 552 Y CB -0.947 37.497 38.460 -0.026 0.000 0.990 552 Y HN -0.100 nan 8.280 nan 0.000 0.537 553 L N 0.620 121.614 121.223 -0.383 0.000 2.093 553 L HA -0.143 4.197 4.340 0.000 0.000 0.208 553 L C 2.752 179.727 176.870 0.174 0.000 1.085 553 L CA 1.895 56.672 54.840 -0.105 0.000 0.755 553 L CB -0.488 41.334 42.059 -0.395 0.000 0.904 553 L HN 0.244 nan 8.230 nan 0.000 0.435 554 K N -0.776 119.588 120.400 -0.061 0.000 2.031 554 K HA -0.172 4.148 4.320 0.000 0.000 0.205 554 K C 2.247 178.826 176.600 -0.034 0.000 1.049 554 K CA 1.088 57.329 56.287 -0.077 0.000 0.939 554 K CB 0.002 32.363 32.500 -0.233 0.000 0.717 554 K HN 0.298 nan 8.250 nan 0.000 0.438 555 H N 0.083 119.185 119.070 0.053 0.000 2.421 555 H HA -0.136 4.420 4.556 0.000 0.000 0.298 555 H C 2.417 177.779 175.328 0.057 0.000 1.087 555 H CA 1.246 57.322 56.048 0.047 0.000 1.330 555 H CB -0.758 29.033 29.762 0.049 0.000 1.388 555 H HN 0.392 nan 8.280 nan 0.000 0.526 556 C N 0.829 120.257 119.300 0.213 0.000 2.453 556 C HA -0.067 4.393 4.460 0.000 0.000 0.277 556 C C 2.854 177.892 174.990 0.080 0.000 1.262 556 C CA 0.367 59.489 59.018 0.173 0.000 1.718 556 C CB -1.358 26.543 27.740 0.268 0.000 2.031 556 C HN 0.430 nan 8.230 nan 0.000 0.480 557 L N 0.688 121.942 121.223 0.052 0.000 2.083 557 L HA -0.149 4.191 4.340 0.000 0.000 0.209 557 L C 2.697 179.503 176.870 -0.108 0.000 1.083 557 L CA 2.006 56.764 54.840 -0.136 0.000 0.752 557 L CB -0.829 41.115 42.059 -0.191 0.000 0.899 557 L HN 0.483 nan 8.230 nan 0.000 0.433 558 E N 0.057 120.244 120.200 -0.020 0.000 2.265 558 E HA -0.177 4.173 4.350 0.000 0.000 0.196 558 E C 1.587 178.186 176.600 -0.001 0.000 0.996 558 E CA 0.729 57.126 56.400 -0.004 0.000 0.832 558 E CB 0.028 29.759 29.700 0.052 0.000 0.756 558 E HN 0.514 nan 8.360 nan 0.000 0.491 559 R N -0.167 120.337 120.500 0.007 0.000 2.472 559 R HA 0.215 4.555 4.340 0.000 0.000 0.279 559 R C 0.214 176.523 176.300 0.015 0.000 0.953 559 R CA 0.097 56.212 56.100 0.025 0.000 1.088 559 R CB 0.961 31.290 30.300 0.047 0.000 1.197 559 R HN -0.117 nan 8.270 nan 0.000 0.536 560 S N 0.753 116.396 115.700 -0.095 0.000 2.569 560 S HA 0.144 4.614 4.470 0.000 0.000 0.215 560 S C 0.394 174.662 174.600 -0.553 0.000 1.096 560 S CA -0.465 57.553 58.200 -0.303 0.000 1.183 560 S CB 0.914 63.886 63.200 -0.380 0.000 1.324 560 S HN 0.210 nan 8.310 nan 0.000 0.421 561 E N 1.107 121.159 120.200 -0.248 0.000 2.171 561 E HA -0.215 4.135 4.350 0.000 0.000 0.197 561 E C 1.428 177.882 176.600 -0.243 0.000 0.997 561 E CA 1.695 57.970 56.400 -0.208 0.000 0.810 561 E CB -0.403 29.262 29.700 -0.059 0.000 0.738 561 E HN 0.847 nan 8.360 nan 0.000 0.467 562 F N 0.224 120.119 119.950 -0.092 0.000 2.236 562 F HA -0.147 4.380 4.527 0.000 0.000 0.302 562 F C 1.761 177.452 175.800 -0.181 0.000 1.073 562 F CA 0.804 58.740 58.000 -0.106 0.000 1.336 562 F CB -0.606 38.349 39.000 -0.075 0.000 1.040 562 F HN -0.091 nan 8.300 nan 0.000 0.507 563 L N -0.025 120.679 121.223 -0.865 0.000 2.191 563 L HA -0.139 4.202 4.340 0.000 0.000 0.212 563 L C 2.354 178.949 176.870 -0.459 0.000 1.103 563 L CA 1.030 55.466 54.840 -0.673 0.000 0.769 563 L CB -0.445 41.106 42.059 -0.847 0.000 0.908 563 L HN 0.339 nan 8.230 nan 0.000 0.438 564 L N -1.443 119.552 121.223 -0.380 0.000 2.316 564 L HA -0.009 4.331 4.340 0.000 0.000 0.207 564 L C 2.334 179.104 176.870 -0.166 0.000 1.070 564 L CA 0.381 55.058 54.840 -0.272 0.000 0.820 564 L CB -0.172 41.737 42.059 -0.251 0.000 0.992 564 L HN 0.161 nan 8.230 nan 0.000 0.466 565 E N 0.825 120.950 120.200 -0.124 0.000 2.150 565 E HA -0.181 4.169 4.350 0.000 0.000 0.193 565 E C 1.233 177.815 176.600 -0.031 0.000 0.985 565 E CA 0.928 57.296 56.400 -0.053 0.000 0.814 565 E CB 0.086 29.779 29.700 -0.012 0.000 0.752 565 E HN 0.389 nan 8.360 nan 0.000 0.466 566 K N 0.418 120.791 120.400 -0.045 0.000 2.397 566 K HA 0.191 4.511 4.320 0.000 0.000 0.202 566 K C -0.362 176.188 176.600 -0.083 0.000 1.022 566 K CA -0.178 56.096 56.287 -0.022 0.000 1.141 566 K CB 0.455 32.962 32.500 0.012 0.000 0.857 566 K HN -0.021 nan 8.250 nan 0.000 0.514 567 R N 0.653 121.080 120.500 -0.121 0.000 3.251 567 R HA -0.206 4.135 4.340 0.000 0.000 0.249 567 R C 0.614 176.788 176.300 -0.209 0.000 0.949 567 R CA 0.164 56.188 56.100 -0.127 0.000 0.645 567 R CB -2.242 28.038 30.300 -0.033 0.000 1.065 567 R HN 0.333 nan 8.270 nan 0.000 0.452 568 I N 0.096 120.423 120.570 -0.405 0.000 2.429 568 I HA -0.177 3.993 4.170 0.000 0.000 0.247 568 I C 2.351 178.265 176.117 -0.338 0.000 1.099 568 I CA 1.254 62.144 61.300 -0.683 0.000 1.422 568 I CB -0.112 37.336 38.000 -0.919 0.000 1.112 568 I HN 0.361 nan 8.210 nan 0.000 0.430 569 I N -0.875 119.514 120.570 -0.302 0.000 2.916 569 I HA -0.190 3.980 4.170 0.000 0.000 0.267 569 I C 1.408 177.494 176.117 -0.052 0.000 1.263 569 I CA 1.247 62.443 61.300 -0.174 0.000 1.471 569 I CB -0.467 37.289 38.000 -0.407 0.000 1.089 569 I HN 0.232 nan 8.210 nan 0.000 0.468 570 Q N 0.988 120.748 119.800 -0.067 0.000 2.247 570 Q HA 0.270 4.610 4.340 0.000 0.000 0.204 570 Q C 0.710 176.743 176.000 0.055 0.000 0.872 570 Q CA -0.103 55.702 55.803 0.003 0.000 0.951 570 Q CB 0.611 29.334 28.738 -0.025 0.000 1.099 570 Q HN 0.472 nan 8.270 nan 0.000 0.501 571 S N -0.744 115.010 115.700 0.090 0.000 2.562 571 S HA 0.429 4.900 4.470 0.000 0.000 0.275 571 S C 1.296 176.005 174.600 0.181 0.000 1.281 571 S CA -0.274 58.037 58.200 0.185 0.000 1.045 571 S CB 1.192 64.632 63.200 0.400 0.000 0.962 571 S HN 0.410 nan 8.310 nan 0.000 0.503 572 G N 3.755 112.636 108.800 0.136 0.000 2.471 572 G HA2 -0.058 3.902 3.960 0.000 0.000 0.219 572 G HA3 -0.058 3.902 3.960 0.000 0.000 0.219 572 G C 1.147 176.090 174.900 0.070 0.000 1.125 572 G CA 0.427 45.582 45.100 0.092 0.000 0.775 572 G HN 0.778 nan 8.290 nan 0.000 0.548 573 I N 0.978 121.617 120.570 0.114 0.000 2.546 573 I HA -0.080 4.090 4.170 0.000 0.000 0.255 573 I C 3.130 179.355 176.117 0.181 0.000 1.163 573 I CA 0.691 62.020 61.300 0.048 0.000 1.457 573 I CB -0.001 37.940 38.000 -0.097 0.000 1.092 573 I HN 0.240 nan 8.210 nan 0.000 0.434 574 A N 0.841 123.878 122.820 0.362 0.000 1.930 574 A HA -0.097 4.223 4.320 0.000 0.000 0.217 574 A C 2.256 179.960 177.584 0.201 0.000 1.175 574 A CA 1.128 53.374 52.037 0.348 0.000 0.627 574 A CB -0.578 18.597 19.000 0.292 0.000 0.815 574 A HN 0.356 nan 8.150 nan 0.000 0.443 575 L N -1.082 120.235 121.223 0.157 0.000 2.109 575 L HA -0.103 4.237 4.340 0.000 0.000 0.207 575 L C 2.491 179.409 176.870 0.079 0.000 1.086 575 L CA 0.751 55.671 54.840 0.133 0.000 0.760 575 L CB -0.438 41.694 42.059 0.121 0.000 0.910 575 L HN 0.426 nan 8.230 nan 0.000 0.437 576 L N -0.049 121.161 121.223 -0.022 0.000 2.093 576 L HA -0.161 4.180 4.340 0.000 0.000 0.208 576 L C 2.261 179.090 176.870 -0.069 0.000 1.085 576 L CA 1.641 56.386 54.840 -0.158 0.000 0.755 576 L CB -0.412 41.439 42.059 -0.346 0.000 0.904 576 L HN 0.106 nan 8.230 nan 0.000 0.435 577 L N -1.385 119.820 121.223 -0.029 0.000 2.093 577 L HA -0.228 4.112 4.340 0.000 0.000 0.208 577 L C 2.597 179.527 176.870 0.100 0.000 1.085 577 L CA 1.627 56.462 54.840 -0.010 0.000 0.755 577 L CB -0.408 41.651 42.059 0.000 0.000 0.904 577 L HN 0.407 nan 8.230 nan 0.000 0.435 578 M N -0.234 119.464 119.600 0.164 0.000 2.086 578 M HA -0.237 4.243 4.480 0.000 0.000 0.261 578 M C 2.263 178.810 176.300 0.411 0.000 1.067 578 M CA 1.854 57.340 55.300 0.311 0.000 1.116 578 M CB -0.035 32.753 32.600 0.313 0.000 1.348 578 M HN 0.191 nan 8.290 nan 0.000 0.407 579 L N 0.092 121.503 121.223 0.314 0.000 2.083 579 L HA -0.237 4.104 4.340 0.000 0.000 0.209 579 L C 2.358 179.510 176.870 0.471 0.000 1.083 579 L CA 1.224 56.294 54.840 0.383 0.000 0.752 579 L CB -0.648 41.625 42.059 0.357 0.000 0.899 579 L HN 0.384 nan 8.230 nan 0.000 0.433 580 I N -1.320 119.446 120.570 0.326 0.000 2.226 580 I HA -0.333 3.837 4.170 0.000 0.000 0.245 580 I C 2.402 178.638 176.117 0.198 0.000 1.100 580 I CA 1.451 62.872 61.300 0.201 0.000 1.374 580 I CB -0.376 37.666 38.000 0.069 0.000 1.057 580 I HN 0.527 nan 8.210 nan 0.000 0.413 581 W N 0.761 122.048 121.300 -0.023 0.000 2.418 581 W HA -0.194 4.466 4.660 0.000 0.000 0.292 581 W C 2.009 178.366 176.519 -0.270 0.000 1.213 581 W CA 1.389 58.603 57.345 -0.219 0.000 1.283 581 W CB -0.174 29.020 29.460 -0.444 0.000 1.119 581 W HN 0.132 nan 8.180 nan 0.000 0.542 582 Y N 0.338 120.720 120.300 0.137 0.000 2.343 582 Y HA 0.153 4.703 4.550 0.000 0.000 0.294 582 Y C 1.414 177.334 175.900 0.033 0.000 1.122 582 Y CA 0.755 58.885 58.100 0.050 0.000 1.173 582 Y CB -0.410 38.139 38.460 0.148 0.000 1.077 582 Y HN -0.520 nan 8.280 nan 0.000 0.542 583 R N 2.386 123.051 120.500 0.274 0.000 2.390 583 R HA 0.197 4.537 4.340 0.000 0.000 0.291 583 R C -2.629 173.804 176.300 0.222 0.000 1.070 583 R CA -2.031 54.180 56.100 0.184 0.000 1.014 583 R CB -0.321 30.058 30.300 0.131 0.000 1.007 583 R HN 0.052 nan 8.270 nan 0.000 0.466 584 P HA -0.001 nan 4.420 nan 0.000 0.271 584 P C 0.957 178.408 177.300 0.251 0.000 1.216 584 P CA -0.151 63.020 63.100 0.119 0.000 0.771 584 P CB 0.795 32.521 31.700 0.043 0.000 0.864 585 V N 3.446 123.494 119.914 0.223 0.000 2.370 585 V HA -0.337 3.783 4.120 0.000 0.000 0.252 585 V C 2.669 178.954 176.094 0.318 0.000 1.068 585 V CA 2.823 65.286 62.300 0.272 0.000 1.061 585 V CB -1.766 30.123 31.823 0.109 0.000 0.656 585 V HN 0.700 nan 8.190 nan 0.000 0.455 586 A N -0.545 122.388 122.820 0.190 0.000 2.024 586 A HA -0.251 4.069 4.320 0.000 0.000 0.220 586 A C 2.143 179.820 177.584 0.154 0.000 1.164 586 A CA 1.848 53.972 52.037 0.146 0.000 0.643 586 A CB -0.439 18.613 19.000 0.087 0.000 0.806 586 A HN 0.683 nan 8.150 nan 0.000 0.451 587 E N -1.470 118.813 120.200 0.137 0.000 2.358 587 E HA 0.012 4.362 4.350 0.000 0.000 0.195 587 E C -0.526 176.092 176.600 0.031 0.000 1.010 587 E CA -0.083 56.347 56.400 0.051 0.000 0.856 587 E CB -0.028 29.601 29.700 -0.119 0.000 0.795 587 E HN 0.666 nan 8.360 nan 0.000 0.504 588 F N 1.040 121.084 119.950 0.156 0.000 2.371 588 F HA 0.300 4.828 4.527 0.000 0.000 0.329 588 F C 0.834 176.698 175.800 0.107 0.000 1.107 588 F CA -0.997 57.098 58.000 0.159 0.000 1.137 588 F CB 0.496 39.597 39.000 0.168 0.000 1.214 588 F HN -0.181 nan 8.300 nan 0.000 0.536 589 A N 2.177 125.155 122.820 0.263 0.000 2.565 589 A HA -0.020 4.300 4.320 0.000 0.000 0.237 589 A C 1.454 179.128 177.584 0.150 0.000 1.053 589 A CA -0.134 51.990 52.037 0.145 0.000 0.755 589 A CB -0.023 19.024 19.000 0.080 0.000 0.980 589 A HN 0.992 nan 8.150 nan 0.000 0.506 590 Q N 2.345 122.208 119.800 0.105 0.000 2.133 590 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 590 Q C 2.101 178.146 176.000 0.076 0.000 0.991 590 Q CA 2.541 58.397 55.803 0.088 0.000 0.867 590 Q CB -0.197 28.578 28.738 0.062 0.000 0.911 590 Q HN 1.070 nan 8.270 nan 0.000 0.417 591 S N -0.023 115.716 115.700 0.065 0.000 2.442 591 S HA -0.155 4.315 4.470 0.000 0.000 0.236 591 S C 1.509 176.149 174.600 0.066 0.000 1.007 591 S CA 1.196 59.429 58.200 0.055 0.000 0.965 591 S CB -0.386 62.839 63.200 0.041 0.000 0.773 591 S HN 0.582 nan 8.310 nan 0.000 0.504 592 I N -1.442 119.183 120.570 0.091 0.000 4.082 592 I HA 0.372 4.542 4.170 0.000 0.000 0.337 592 I C 1.826 177.984 176.117 0.069 0.000 1.352 592 I CA -0.459 60.897 61.300 0.094 0.000 1.097 592 I CB -0.665 37.416 38.000 0.134 0.000 1.048 592 I HN 0.022 nan 8.210 nan 0.000 0.393 593 Q N 1.227 121.075 119.800 0.079 0.000 2.096 593 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 593 Q C 2.148 178.155 176.000 0.012 0.000 0.982 593 Q CA 2.101 57.934 55.803 0.050 0.000 0.850 593 Q CB -0.106 28.685 28.738 0.088 0.000 0.901 593 Q HN 0.636 nan 8.270 nan 0.000 0.422 594 S N 0.296 116.013 115.700 0.028 0.000 2.368 594 S HA -0.171 4.299 4.470 0.000 0.000 0.225 594 S C 1.786 176.400 174.600 0.024 0.000 1.030 594 S CA 1.101 59.313 58.200 0.020 0.000 0.999 594 S CB -0.177 63.036 63.200 0.023 0.000 0.844 594 S HN 0.299 nan 8.310 nan 0.000 0.459 595 R N 0.552 121.080 120.500 0.047 0.000 2.092 595 R HA -0.005 4.335 4.340 0.000 0.000 0.231 595 R C 1.968 178.353 176.300 0.140 0.000 1.119 595 R CA 1.012 57.173 56.100 0.102 0.000 0.970 595 R CB -0.190 30.188 30.300 0.130 0.000 0.864 595 R HN 0.296 nan 8.270 nan 0.000 0.440 596 I N 0.421 120.993 120.570 0.003 0.000 2.179 596 I HA -0.218 3.952 4.170 0.000 0.000 0.242 596 I C 2.333 178.436 176.117 -0.024 0.000 1.088 596 I CA 1.086 62.317 61.300 -0.116 0.000 1.357 596 I CB -0.980 36.700 38.000 -0.534 0.000 1.051 596 I HN 0.043 nan 8.210 nan 0.000 0.409 597 V N 0.929 120.822 119.914 -0.035 0.000 2.324 597 V HA -0.318 3.803 4.120 0.000 0.000 0.250 597 V C 2.583 178.671 176.094 -0.009 0.000 1.060 597 V CA 2.124 64.412 62.300 -0.020 0.000 1.042 597 V CB -0.770 31.043 31.823 -0.017 0.000 0.650 597 V HN 0.461 nan 8.190 nan 0.000 0.450 598 E N -1.212 118.981 120.200 -0.011 0.000 2.097 598 E HA -0.283 4.068 4.350 0.000 0.000 0.196 598 E C 2.029 178.539 176.600 -0.149 0.000 1.000 598 E CA 2.115 58.461 56.400 -0.089 0.000 0.804 598 E CB -0.186 29.451 29.700 -0.106 0.000 0.740 598 E HN 0.740 nan 8.360 nan 0.000 0.454 599 W N 0.662 121.930 121.300 -0.052 0.000 2.453 599 W HA 0.016 4.676 4.660 0.000 0.000 0.289 599 W C 2.345 178.849 176.519 -0.024 0.000 1.215 599 W CA 0.631 57.953 57.345 -0.039 0.000 1.297 599 W CB 0.108 29.535 29.460 -0.056 0.000 1.113 599 W HN -0.011 nan 8.180 nan 0.000 0.551 600 K N 0.404 120.894 120.400 0.150 0.000 2.103 600 K HA -0.197 4.123 4.320 0.000 0.000 0.207 600 K C 1.634 178.260 176.600 0.042 0.000 1.048 600 K CA 1.769 58.100 56.287 0.073 0.000 0.930 600 K CB -0.203 32.293 32.500 -0.007 0.000 0.716 600 K HN 0.267 nan 8.250 nan 0.000 0.444 601 E N 0.152 120.354 120.200 0.003 0.000 2.072 601 E HA -0.142 4.208 4.350 0.000 0.000 0.190 601 E C 2.139 178.732 176.600 -0.011 0.000 0.982 601 E CA 0.422 56.810 56.400 -0.020 0.000 0.803 601 E CB 0.003 29.672 29.700 -0.050 0.000 0.755 601 E HN 0.115 nan 8.360 nan 0.000 0.453 602 R N 1.024 121.494 120.500 -0.049 0.000 2.096 602 R HA -0.146 4.194 4.340 0.000 0.000 0.235 602 R C 2.112 178.459 176.300 0.078 0.000 1.127 602 R CA 1.029 57.085 56.100 -0.072 0.000 0.968 602 R CB -0.306 29.833 30.300 -0.269 0.000 0.861 602 R HN 0.156 nan 8.270 nan 0.000 0.440 603 L N 1.222 122.564 121.223 0.199 0.000 2.072 603 L HA -0.127 4.214 4.340 0.000 0.000 0.205 603 L C 1.986 179.127 176.870 0.452 0.000 1.079 603 L CA 1.732 56.812 54.840 0.400 0.000 0.752 603 L CB -0.710 41.623 42.059 0.457 0.000 0.906 603 L HN 0.092 nan 8.230 nan 0.000 0.436 604 D N -0.516 120.036 120.400 0.253 0.000 2.117 604 D HA -0.226 4.414 4.640 0.000 0.000 0.197 604 D C 2.128 178.506 176.300 0.130 0.000 0.987 604 D CA 1.035 55.140 54.000 0.174 0.000 0.829 604 D CB 0.003 40.817 40.800 0.024 0.000 0.961 604 D HN 0.266 nan 8.370 nan 0.000 0.460 605 K N 0.748 121.186 120.400 0.064 0.000 2.147 605 K HA -0.138 4.183 4.320 0.000 0.000 0.205 605 K C 1.660 178.235 176.600 -0.041 0.000 1.049 605 K CA 1.123 57.412 56.287 0.002 0.000 0.936 605 K CB 0.220 32.703 32.500 -0.028 0.000 0.722 605 K HN 0.119 nan 8.250 nan 0.000 0.446 606 E N -1.111 119.057 120.200 -0.053 0.000 2.364 606 E HA 0.040 4.390 4.350 0.000 0.000 0.196 606 E C -0.526 175.684 176.600 -0.649 0.000 0.990 606 E CA 0.208 56.392 56.400 -0.360 0.000 0.886 606 E CB 0.451 29.872 29.700 -0.466 0.000 0.866 606 E HN 0.092 nan 8.360 nan 0.000 0.493 607 F N 0.727 120.742 119.950 0.107 0.000 2.539 607 F HA 0.200 4.728 4.527 0.000 0.000 0.318 607 F C 0.289 176.238 175.800 0.247 0.000 1.135 607 F CA -1.146 56.933 58.000 0.132 0.000 0.915 607 F CB 1.658 40.672 39.000 0.024 0.000 1.176 607 F HN -0.242 nan 8.300 nan 0.000 0.440 608 S N 2.661 118.560 115.700 0.332 0.000 2.652 608 S HA 0.485 4.956 4.470 0.000 0.000 0.270 608 S C 1.014 175.842 174.600 0.379 0.000 1.243 608 S CA -0.796 57.571 58.200 0.277 0.000 0.999 608 S CB 1.093 64.386 63.200 0.155 0.000 0.973 608 S HN 0.730 nan 8.310 nan 0.000 0.544 609 L N 1.241 122.651 121.223 0.312 0.000 2.042 609 L HA -0.133 4.207 4.340 0.000 0.000 0.210 609 L C 2.915 179.960 176.870 0.292 0.000 1.076 609 L CA 1.502 56.555 54.840 0.354 0.000 0.749 609 L CB -0.859 41.319 42.059 0.198 0.000 0.893 609 L HN 0.784 nan 8.230 nan 0.000 0.432 610 S N -0.627 115.185 115.700 0.186 0.000 2.356 610 S HA -0.162 4.308 4.470 0.000 0.000 0.223 610 S C 2.015 176.694 174.600 0.133 0.000 1.032 610 S CA 1.290 59.563 58.200 0.123 0.000 1.005 610 S CB -0.211 63.034 63.200 0.076 0.000 0.867 610 S HN 0.165 nan 8.310 nan 0.000 0.449 611 V N 0.633 120.651 119.914 0.175 0.000 2.287 611 V HA -0.201 3.919 4.120 0.000 0.000 0.248 611 V C 1.979 178.185 176.094 0.187 0.000 1.053 611 V CA 2.034 64.442 62.300 0.180 0.000 1.027 611 V CB -0.744 31.214 31.823 0.224 0.000 0.646 611 V HN 0.575 nan 8.190 nan 0.000 0.447 612 Y N 0.997 121.360 120.300 0.106 0.000 2.145 612 Y HA -0.267 4.284 4.550 0.000 0.000 0.286 612 Y C 2.633 178.557 175.900 0.039 0.000 1.145 612 Y CA 1.979 60.063 58.100 -0.028 0.000 1.148 612 Y CB -0.436 37.914 38.460 -0.183 0.000 0.981 612 Y HN 0.307 nan 8.280 nan 0.000 0.507 613 Q N -0.301 119.493 119.800 -0.010 0.000 2.170 613 Q HA -0.229 4.111 4.340 0.000 0.000 0.203 613 Q C 2.130 178.105 176.000 -0.042 0.000 0.976 613 Q CA 1.697 57.462 55.803 -0.063 0.000 0.858 613 Q CB -0.156 28.627 28.738 0.075 0.000 0.907 613 Q HN 0.216 nan 8.270 nan 0.000 0.433 614 K N 0.964 121.367 120.400 0.005 0.000 2.057 614 K HA -0.083 4.237 4.320 0.000 0.000 0.206 614 K C 1.784 178.440 176.600 0.092 0.000 1.050 614 K CA 1.400 57.732 56.287 0.075 0.000 0.935 614 K CB -0.107 32.437 32.500 0.072 0.000 0.715 614 K HN 0.133 nan 8.250 nan 0.000 0.439 615 M N 0.413 120.001 119.600 -0.019 0.000 2.080 615 M HA -0.205 4.275 4.480 0.000 0.000 0.260 615 M C 2.077 178.341 176.300 -0.059 0.000 1.068 615 M CA 1.919 57.199 55.300 -0.034 0.000 1.109 615 M CB -0.365 32.176 32.600 -0.099 0.000 1.342 615 M HN 0.072 nan 8.290 nan 0.000 0.405 616 K N -0.484 119.806 120.400 -0.184 0.000 2.147 616 K HA -0.162 4.158 4.320 0.000 0.000 0.205 616 K C 1.823 178.421 176.600 -0.004 0.000 1.049 616 K CA 1.277 57.499 56.287 -0.110 0.000 0.936 616 K CB -0.314 32.094 32.500 -0.153 0.000 0.722 616 K HN 0.179 nan 8.250 nan 0.000 0.446 617 F N 2.961 122.854 119.950 -0.096 0.000 2.102 617 F HA -0.200 4.327 4.527 0.000 0.000 0.298 617 F C 1.728 177.496 175.800 -0.053 0.000 1.105 617 F CA 1.478 59.436 58.000 -0.071 0.000 1.239 617 F CB -0.335 38.636 39.000 -0.048 0.000 0.991 617 F HN 0.007 nan 8.300 nan 0.000 0.474 618 N N 0.549 119.222 118.700 -0.045 0.000 2.149 618 N HA -0.170 4.570 4.740 0.000 0.000 0.188 618 N C 2.071 177.517 175.510 -0.108 0.000 1.019 618 N CA 1.724 54.710 53.050 -0.107 0.000 0.857 618 N CB -0.821 37.694 38.487 0.047 0.000 0.997 618 N HN 0.271 nan 8.380 nan 0.000 0.426 619 V N 1.441 121.330 119.914 -0.042 0.000 2.295 619 V HA -0.202 3.918 4.120 0.000 0.000 0.246 619 V C 2.417 178.485 176.094 -0.043 0.000 1.049 619 V CA 1.841 64.160 62.300 0.032 0.000 1.024 619 V CB -1.077 30.772 31.823 0.043 0.000 0.648 619 V HN 0.311 nan 8.190 nan 0.000 0.447 620 A N -0.584 122.072 122.820 -0.274 0.000 1.978 620 A HA -0.200 4.120 4.320 0.000 0.000 0.220 620 A C 2.120 179.376 177.584 -0.546 0.000 1.170 620 A CA 1.953 53.612 52.037 -0.630 0.000 0.636 620 A CB -0.396 18.298 19.000 -0.509 0.000 0.810 620 A HN 0.445 nan 8.150 nan 0.000 0.448 621 M N -1.569 117.771 119.600 -0.434 0.000 2.541 621 M HA 0.147 4.627 4.480 0.000 0.000 0.252 621 M C 1.402 177.642 176.300 -0.100 0.000 1.125 621 M CA 0.741 55.842 55.300 -0.331 0.000 1.091 621 M CB -1.204 31.108 32.600 -0.481 0.000 1.420 621 M HN 0.754 nan 8.290 nan 0.000 0.486 622 G N 2.711 111.510 108.800 -0.002 0.000 2.314 622 G HA2 -0.226 3.734 3.960 0.000 0.000 0.292 622 G HA3 -0.226 3.734 3.960 0.000 0.000 0.292 622 G C 0.616 175.567 174.900 0.085 0.000 1.059 622 G CA 0.659 45.843 45.100 0.141 0.000 0.982 622 G HN 0.684 nan 8.290 nan 0.000 0.505 623 I N -3.275 117.313 120.570 0.030 0.000 4.154 623 I HA 0.607 4.777 4.170 0.000 0.000 0.334 623 I C 0.886 177.034 176.117 0.051 0.000 1.371 623 I CA 0.103 61.418 61.300 0.025 0.000 1.110 623 I CB 0.910 38.906 38.000 -0.006 0.000 1.085 623 I HN 1.333 nan 8.210 nan 0.000 0.398 624 G N 1.998 110.839 108.800 0.070 0.000 3.306 624 G HA2 -0.061 3.899 3.960 0.000 0.000 0.672 624 G HA3 -0.061 3.899 3.960 0.000 0.000 0.672 624 G C 0.121 175.089 174.900 0.113 0.000 1.212 624 G CA -0.360 44.794 45.100 0.090 0.000 1.150 624 G HN 0.525 nan 8.290 nan 0.000 0.509 625 V N 0.848 120.843 119.914 0.135 0.000 2.370 625 V HA -0.160 3.961 4.120 0.000 0.000 0.252 625 V C 2.200 178.392 176.094 0.164 0.000 1.068 625 V CA 2.184 64.576 62.300 0.153 0.000 1.061 625 V CB -0.620 31.316 31.823 0.188 0.000 0.656 625 V HN 0.732 nan 8.190 nan 0.000 0.455 626 L N 0.762 122.104 121.223 0.199 0.000 2.737 626 L HA 0.340 4.680 4.340 0.000 0.000 0.236 626 L C 0.356 177.296 176.870 0.117 0.000 1.219 626 L CA -0.236 54.698 54.840 0.156 0.000 1.021 626 L CB -0.614 41.531 42.059 0.143 0.000 1.291 626 L HN 0.368 nan 8.230 nan 0.000 0.470 627 D N 0.000 120.468 120.400 0.113 0.000 6.856 627 D HA 0.000 4.640 4.640 0.000 0.000 0.175 627 D CA 0.000 54.057 54.000 0.095 0.000 0.868 627 D CB 0.000 40.853 40.800 0.088 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683