REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2h1l_1_D 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 0.000 176.636 176.600 0.061 0.000 0.988 266 K CA 0.000 56.314 56.287 0.045 0.000 0.838 266 K CB 0.000 32.519 32.500 0.031 0.000 1.064 267 Q N 3.521 123.360 119.800 0.064 0.000 2.337 267 Q HA 0.242 4.582 4.340 0.000 0.000 0.255 267 Q C -0.000 176.086 176.000 0.143 0.000 0.997 267 Q CA -0.506 55.350 55.803 0.089 0.000 0.925 267 Q CB 0.903 29.671 28.738 0.051 0.000 1.212 267 Q HN 0.164 nan 8.270 nan 0.000 0.436 268 V N 2.005 122.037 119.914 0.197 0.000 3.098 268 V HA -0.056 4.064 4.120 0.000 0.000 0.298 268 V C 0.195 176.485 176.094 0.327 0.000 1.200 268 V CA 0.126 62.586 62.300 0.266 0.000 1.321 268 V CB 1.012 33.027 31.823 0.320 0.000 0.947 268 V HN 0.757 nan 8.190 nan 0.000 0.513 269 S N 4.462 120.337 115.700 0.292 0.000 2.399 269 S HA 0.281 4.751 4.470 0.000 0.000 0.301 269 S C 0.368 175.181 174.600 0.355 0.000 1.093 269 S CA -0.531 57.838 58.200 0.282 0.000 1.077 269 S CB -0.191 63.137 63.200 0.212 0.000 0.980 269 S HN 0.776 nan 8.310 nan 0.000 0.494 270 W N 3.952 125.286 121.300 0.058 0.000 2.421 270 W HA 0.037 4.697 4.660 0.000 0.000 0.270 270 W C 2.188 178.723 176.519 0.026 0.000 1.233 270 W CA 0.384 57.749 57.345 0.033 0.000 1.226 270 W CB -0.196 29.281 29.460 0.028 0.000 1.121 270 W HN 0.617 nan 8.180 nan 0.000 0.579 271 K N -0.076 120.486 120.400 0.270 0.000 2.366 271 K HA -0.032 4.288 4.320 0.000 0.000 0.198 271 K C 1.791 178.498 176.600 0.179 0.000 1.044 271 K CA 0.620 57.018 56.287 0.184 0.000 0.973 271 K CB -0.168 32.421 32.500 0.149 0.000 0.767 271 K HN 0.145 nan 8.250 nan 0.000 0.475 272 L N -0.024 121.322 121.223 0.205 0.000 2.162 272 L HA -0.073 4.267 4.340 0.000 0.000 0.205 272 L C 1.973 178.953 176.870 0.184 0.000 1.086 272 L CA 0.453 55.465 54.840 0.286 0.000 0.778 272 L CB 0.029 42.310 42.059 0.370 0.000 0.928 272 L HN 0.012 nan 8.230 nan 0.000 0.446 273 V N -0.897 118.993 119.914 -0.039 0.000 2.427 273 V HA -0.226 3.894 4.120 0.000 0.000 0.248 273 V C 2.490 178.512 176.094 -0.119 0.000 1.051 273 V CA 2.026 64.112 62.300 -0.356 0.000 1.048 273 V CB -0.778 30.651 31.823 -0.657 0.000 0.666 273 V HN 0.427 nan 8.190 nan 0.000 0.456 274 T N -0.244 114.292 114.554 -0.031 0.000 2.643 274 T HA -0.257 4.093 4.350 0.000 0.000 0.264 274 T C 1.884 176.607 174.700 0.038 0.000 1.045 274 T CA 1.958 64.062 62.100 0.006 0.000 1.155 274 T CB -0.273 68.629 68.868 0.058 0.000 0.863 274 T HN 0.634 nan 8.240 nan 0.000 0.420 275 E N -0.189 120.073 120.200 0.103 0.000 2.065 275 E HA -0.263 4.087 4.350 0.000 0.000 0.201 275 E C 2.078 178.754 176.600 0.127 0.000 1.016 275 E CA 1.664 58.148 56.400 0.141 0.000 0.818 275 E CB -0.335 29.503 29.700 0.230 0.000 0.749 275 E HN 0.607 nan 8.360 nan 0.000 0.453 276 Y N 0.813 121.089 120.300 -0.040 0.000 2.114 276 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 276 Y C 2.109 177.886 175.900 -0.205 0.000 1.165 276 Y CA 2.045 60.024 58.100 -0.202 0.000 1.148 276 Y CB -0.825 37.420 38.460 -0.358 0.000 0.972 276 Y HN 0.158 nan 8.280 nan 0.000 0.504 277 A N 0.537 123.243 122.820 -0.190 0.000 1.883 277 A HA -0.229 4.091 4.320 0.000 0.000 0.217 277 A C 2.259 179.704 177.584 -0.232 0.000 1.186 277 A CA 2.223 54.097 52.037 -0.271 0.000 0.624 277 A CB -0.749 18.169 19.000 -0.136 0.000 0.822 277 A HN 0.544 nan 8.150 nan 0.000 0.444 278 M N -0.446 119.079 119.600 -0.124 0.000 2.159 278 M HA -0.077 4.403 4.480 0.000 0.000 0.263 278 M C 1.083 177.327 176.300 -0.093 0.000 1.063 278 M CA 1.046 56.299 55.300 -0.077 0.000 1.110 278 M CB -1.070 31.522 32.600 -0.014 0.000 1.374 278 M HN 0.319 nan 8.290 nan 0.000 0.411 279 E N 0.731 120.857 120.200 -0.124 0.000 2.416 279 E HA 0.029 4.379 4.350 0.000 0.000 0.189 279 E C 0.836 177.290 176.600 -0.244 0.000 1.091 279 E CA 0.499 56.849 56.400 -0.083 0.000 0.889 279 E CB -0.134 29.616 29.700 0.083 0.000 1.015 279 E HN 0.580 nan 8.360 nan 0.000 0.479 280 T N -3.682 110.682 114.554 -0.317 0.000 3.326 280 T HA 0.113 4.463 4.350 0.000 0.000 0.302 280 T C 0.428 174.998 174.700 -0.216 0.000 0.908 280 T CA -0.565 61.332 62.100 -0.338 0.000 0.933 280 T CB 0.011 68.496 68.868 -0.639 0.000 1.194 280 T HN -0.036 nan 8.240 nan 0.000 0.585 281 K N 0.816 121.120 120.400 -0.160 0.000 3.213 281 K HA -0.200 4.120 4.320 0.000 0.000 0.266 281 K C 0.108 176.639 176.600 -0.116 0.000 0.911 281 K CA 0.494 56.715 56.287 -0.109 0.000 0.684 281 K CB -2.069 30.388 32.500 -0.072 0.000 1.402 281 K HN 0.722 nan 8.250 nan 0.000 0.465 282 C N 1.499 120.707 119.300 -0.153 0.000 2.295 282 C HA 0.330 4.790 4.460 0.000 0.000 0.331 282 C C 0.930 175.860 174.990 -0.100 0.000 1.280 282 C CA -0.122 58.815 59.018 -0.134 0.000 1.746 282 C CB 0.456 28.085 27.740 -0.185 0.000 2.328 282 C HN 0.603 nan 8.230 nan 0.000 0.521 283 D N 1.977 122.334 120.400 -0.071 0.000 2.503 283 D HA 0.143 4.783 4.640 0.000 0.000 0.218 283 D C -0.149 176.125 176.300 -0.044 0.000 1.183 283 D CA 0.040 54.008 54.000 -0.053 0.000 0.827 283 D CB -0.137 40.641 40.800 -0.038 0.000 1.034 283 D HN 0.584 nan 8.370 nan 0.000 0.510 284 D N 1.404 121.774 120.400 -0.049 0.000 2.428 284 D HA 0.062 4.702 4.640 0.000 0.000 0.221 284 D C 1.460 177.733 176.300 -0.045 0.000 1.123 284 D CA -0.332 53.645 54.000 -0.039 0.000 0.869 284 D CB 1.790 42.568 40.800 -0.036 0.000 1.032 284 D HN -0.161 nan 8.370 nan 0.000 0.506 285 V N 4.792 124.681 119.914 -0.041 0.000 2.282 285 V HA -0.263 3.857 4.120 0.000 0.000 0.249 285 V C 2.645 178.715 176.094 -0.040 0.000 1.057 285 V CA 1.281 63.553 62.300 -0.047 0.000 1.032 285 V CB -0.555 31.243 31.823 -0.041 0.000 0.645 285 V HN 0.632 nan 8.190 nan 0.000 0.447 286 L N -0.993 120.212 121.223 -0.031 0.000 2.131 286 L HA -0.187 4.153 4.340 0.000 0.000 0.210 286 L C 2.348 179.200 176.870 -0.030 0.000 1.092 286 L CA 1.358 56.183 54.840 -0.025 0.000 0.759 286 L CB -0.196 41.850 42.059 -0.020 0.000 0.903 286 L HN 0.380 nan 8.230 nan 0.000 0.435 287 L N -0.683 120.519 121.223 -0.036 0.000 2.007 287 L HA -0.199 4.141 4.340 0.000 0.000 0.205 287 L C 2.290 179.131 176.870 -0.047 0.000 1.073 287 L CA 1.491 56.306 54.840 -0.042 0.000 0.744 287 L CB -0.526 41.506 42.059 -0.044 0.000 0.898 287 L HN 0.095 nan 8.230 nan 0.000 0.435 288 L N -0.587 120.606 121.223 -0.050 0.000 2.021 288 L HA -0.267 4.074 4.340 0.000 0.000 0.215 288 L C 2.424 179.250 176.870 -0.074 0.000 1.074 288 L CA 2.245 57.057 54.840 -0.045 0.000 0.760 288 L CB -0.857 41.154 42.059 -0.081 0.000 0.889 288 L HN 0.443 nan 8.230 nan 0.000 0.433 289 L N -0.553 120.634 121.223 -0.060 0.000 2.012 289 L HA -0.107 4.233 4.340 0.000 0.000 0.210 289 L C 2.322 179.173 176.870 -0.032 0.000 1.073 289 L CA 2.259 57.090 54.840 -0.015 0.000 0.748 289 L CB -1.311 40.770 42.059 0.038 0.000 0.891 289 L HN 0.336 nan 8.230 nan 0.000 0.431 290 G N -0.939 107.832 108.800 -0.048 0.000 2.421 290 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 290 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 290 G C 1.498 176.298 174.900 -0.167 0.000 1.171 290 G CA 1.046 46.102 45.100 -0.073 0.000 0.775 290 G HN 0.292 nan 8.290 nan 0.000 0.543 291 M N -0.483 119.011 119.600 -0.177 0.000 2.073 291 M HA -0.099 4.381 4.480 0.000 0.000 0.258 291 M C 2.367 178.205 176.300 -0.770 0.000 1.070 291 M CA 1.199 56.317 55.300 -0.303 0.000 1.103 291 M CB -1.286 31.288 32.600 -0.043 0.000 1.321 291 M HN 0.333 nan 8.290 nan 0.000 0.405 292 Y N 0.680 120.499 120.300 -0.803 0.000 2.242 292 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 292 Y C 2.267 177.710 175.900 -0.762 0.000 1.137 292 Y CA 1.307 58.760 58.100 -1.078 0.000 1.181 292 Y CB -0.349 37.580 38.460 -0.885 0.000 0.989 292 Y HN 0.113 nan 8.280 nan 0.000 0.527 293 L N -0.027 121.041 121.223 -0.257 0.000 2.549 293 L HA -0.203 4.137 4.340 0.000 0.000 0.230 293 L C 1.755 178.572 176.870 -0.089 0.000 1.162 293 L CA 1.149 55.945 54.840 -0.074 0.000 0.834 293 L CB -0.351 41.728 42.059 0.034 0.000 0.947 293 L HN 0.369 nan 8.230 nan 0.000 0.452 294 E N -0.551 119.473 120.200 -0.292 0.000 2.190 294 E HA -0.078 4.272 4.350 0.000 0.000 0.191 294 E C 1.633 178.287 176.600 0.090 0.000 0.978 294 E CA 0.522 56.875 56.400 -0.079 0.000 0.839 294 E CB 0.107 29.638 29.700 -0.282 0.000 0.787 294 E HN 0.384 nan 8.360 nan 0.000 0.473 295 F N 2.019 121.803 119.950 -0.277 0.000 2.771 295 F HA -0.048 4.479 4.527 0.000 0.000 0.299 295 F C 2.285 178.019 175.800 -0.110 0.000 1.177 295 F CA 0.508 58.200 58.000 -0.514 0.000 1.450 295 F CB -0.934 37.701 39.000 -0.609 0.000 1.114 295 F HN 0.099 nan 8.300 nan 0.000 0.587 296 Q N -0.552 119.291 119.800 0.072 0.000 2.167 296 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 296 Q C 0.278 176.278 176.000 -0.000 0.000 0.970 296 Q CA 1.087 56.855 55.803 -0.057 0.000 0.855 296 Q CB -0.698 27.921 28.738 -0.199 0.000 0.911 296 Q HN 0.327 nan 8.270 nan 0.000 0.438 297 Y N 1.573 122.050 120.300 0.295 0.000 2.258 297 Y HA 0.142 4.692 4.550 0.000 0.000 0.345 297 Y C 0.734 177.051 175.900 0.695 0.000 1.303 297 Y CA -0.353 57.977 58.100 0.383 0.000 1.537 297 Y CB 0.601 39.242 38.460 0.303 0.000 1.383 297 Y HN -0.018 nan 8.280 nan 0.000 0.606 298 S N 0.965 117.054 115.700 0.648 0.000 2.549 298 S HA 0.091 4.561 4.470 0.000 0.000 0.279 298 S C 0.718 175.356 174.600 0.062 0.000 1.321 298 S CA -0.589 57.807 58.200 0.327 0.000 1.054 298 S CB -0.151 63.090 63.200 0.067 0.000 0.899 298 S HN 0.555 nan 8.310 nan 0.000 0.497 299 F N 2.847 122.552 119.950 -0.408 0.000 2.387 299 F HA 0.287 4.814 4.527 0.000 0.000 0.294 299 F C 1.914 177.510 175.800 -0.339 0.000 1.093 299 F CA 0.132 57.734 58.000 -0.663 0.000 1.420 299 F CB -0.561 37.835 39.000 -1.008 0.000 1.086 299 F HN 0.473 nan 8.300 nan 0.000 0.531 300 E N 1.554 121.041 120.200 -1.188 0.000 2.136 300 E HA -0.223 4.127 4.350 0.000 0.000 0.202 300 E C 1.111 177.520 176.600 -0.318 0.000 1.019 300 E CA 2.001 57.948 56.400 -0.755 0.000 0.819 300 E CB -0.486 28.793 29.700 -0.703 0.000 0.739 300 E HN 0.555 nan 8.360 nan 0.000 0.458 301 M N -0.722 118.747 119.600 -0.217 0.000 3.002 301 M HA 0.143 4.623 4.480 0.000 0.000 0.398 301 M C -0.272 176.011 176.300 -0.028 0.000 1.366 301 M CA -0.244 54.998 55.300 -0.097 0.000 0.824 301 M CB 1.100 33.656 32.600 -0.073 0.000 1.414 301 M HN -0.035 nan 8.290 nan 0.000 0.501 302 C N 0.573 119.871 119.300 -0.003 0.000 2.466 302 C HA 0.484 4.944 4.460 0.000 0.000 0.379 302 C C 1.690 176.726 174.990 0.076 0.000 1.251 302 C CA -0.536 58.530 59.018 0.081 0.000 2.263 302 C CB 0.120 27.977 27.740 0.194 0.000 2.511 302 C HN 0.835 nan 8.230 nan 0.000 0.573 303 L N 3.712 124.989 121.223 0.090 0.000 2.004 303 L HA 0.029 4.369 4.340 0.000 0.000 0.205 303 L C 2.643 179.592 176.870 0.130 0.000 1.089 303 L CA 1.263 56.152 54.840 0.082 0.000 0.756 303 L CB -0.815 41.280 42.059 0.061 0.000 0.900 303 L HN 0.735 nan 8.230 nan 0.000 0.440 304 K N -0.063 120.447 120.400 0.183 0.000 2.242 304 K HA -0.221 4.099 4.320 0.000 0.000 0.206 304 K C 1.973 178.772 176.600 0.332 0.000 1.045 304 K CA 1.630 58.075 56.287 0.262 0.000 0.930 304 K CB -0.586 32.107 32.500 0.323 0.000 0.726 304 K HN 0.457 nan 8.250 nan 0.000 0.462 305 C N -0.394 119.059 119.300 0.257 0.000 2.495 305 C HA 0.119 4.579 4.460 0.000 0.000 0.275 305 C C 2.258 177.292 174.990 0.073 0.000 1.392 305 C CA -0.331 58.769 59.018 0.136 0.000 1.766 305 C CB -0.441 27.328 27.740 0.048 0.000 1.933 305 C HN 0.397 nan 8.230 nan 0.000 0.519 306 I N 0.578 121.180 120.570 0.054 0.000 3.081 306 I HA 0.104 4.274 4.170 0.000 0.000 0.274 306 I C 1.939 178.052 176.117 -0.007 0.000 1.178 306 I CA 1.215 62.509 61.300 -0.010 0.000 1.460 306 I CB -0.262 37.732 38.000 -0.010 0.000 1.137 306 I HN -0.038 nan 8.210 nan 0.000 0.443 307 K N 1.384 121.814 120.400 0.050 0.000 2.555 307 K HA -0.018 4.302 4.320 0.000 0.000 0.193 307 K C 0.221 176.866 176.600 0.074 0.000 1.032 307 K CA 0.112 56.432 56.287 0.056 0.000 1.004 307 K CB -0.403 32.147 32.500 0.082 0.000 0.804 307 K HN 0.304 nan 8.250 nan 0.000 0.496 308 K N 1.464 121.911 120.400 0.078 0.000 3.602 308 K HA -0.202 4.118 4.320 0.000 0.000 0.274 308 K C -0.097 176.701 176.600 0.330 0.000 0.864 308 K CA 0.953 57.312 56.287 0.120 0.000 0.682 308 K CB -0.762 31.546 32.500 -0.320 0.000 1.576 308 K HN 0.335 nan 8.250 nan 0.000 0.447 309 E N -0.517 119.878 120.200 0.325 0.000 2.498 309 E HA 0.063 4.413 4.350 0.000 0.000 0.203 309 E C -0.133 176.587 176.600 0.199 0.000 1.013 309 E CA -0.109 56.424 56.400 0.222 0.000 0.927 309 E CB 0.552 30.340 29.700 0.147 0.000 1.012 309 E HN 0.142 nan 8.360 nan 0.000 0.482 310 Q N 0.403 120.339 119.800 0.227 0.000 2.589 310 Q HA 0.257 4.597 4.340 0.000 0.000 0.245 310 Q C -2.238 173.556 176.000 -0.344 0.000 0.931 310 Q CA -2.018 53.812 55.803 0.045 0.000 0.730 310 Q CB 1.810 30.628 28.738 0.134 0.000 1.315 310 Q HN -0.020 nan 8.270 nan 0.000 0.469 311 P HA -0.190 nan 4.420 nan 0.000 0.215 311 P C 1.105 178.206 177.300 -0.332 0.000 1.157 311 P CA 1.568 64.332 63.100 -0.560 0.000 0.874 311 P CB 0.261 31.894 31.700 -0.112 0.000 0.790 312 S N -2.787 112.889 115.700 -0.039 0.000 2.653 312 S HA -0.115 4.355 4.470 0.000 0.000 0.233 312 S C 1.526 176.355 174.600 0.382 0.000 0.970 312 S CA 0.730 59.035 58.200 0.176 0.000 0.947 312 S CB -1.018 62.230 63.200 0.081 0.000 0.771 312 S HN 0.236 nan 8.310 nan 0.000 0.538 313 H N 1.331 120.446 119.070 0.076 0.000 2.249 313 H HA 0.143 4.699 4.556 0.000 0.000 0.261 313 H C 1.627 177.076 175.328 0.202 0.000 0.976 313 H CA 0.824 57.033 56.048 0.268 0.000 1.322 313 H CB -0.970 28.924 29.762 0.220 0.000 1.418 313 H HN 0.371 nan 8.280 nan 0.000 0.561 314 Y N 0.826 121.137 120.300 0.018 0.000 2.403 314 Y HA 0.124 4.674 4.550 0.000 0.000 0.291 314 Y C 1.676 177.499 175.900 -0.127 0.000 1.143 314 Y CA 0.717 58.722 58.100 -0.159 0.000 1.257 314 Y CB -0.610 37.792 38.460 -0.098 0.000 0.984 314 Y HN 0.018 nan 8.280 nan 0.000 0.550 315 K N -0.203 120.250 120.400 0.088 0.000 2.365 315 K HA -0.064 4.257 4.320 0.000 0.000 0.199 315 K C 0.207 176.497 176.600 -0.517 0.000 1.045 315 K CA 1.096 57.280 56.287 -0.171 0.000 0.962 315 K CB -0.208 32.063 32.500 -0.381 0.000 0.759 315 K HN 0.561 nan 8.250 nan 0.000 0.469 316 Y N -2.247 118.026 120.300 -0.045 0.000 2.563 316 Y HA 0.141 4.691 4.550 0.000 0.000 0.250 316 Y C 1.769 177.355 175.900 -0.524 0.000 1.126 316 Y CA -0.546 57.480 58.100 -0.122 0.000 1.231 316 Y CB -0.283 38.295 38.460 0.196 0.000 1.288 316 Y HN 0.160 nan 8.280 nan 0.000 0.537 317 H N 1.063 119.749 119.070 -0.640 0.000 2.319 317 H HA -0.192 4.364 4.556 0.000 0.000 0.299 317 H C 2.162 177.201 175.328 -0.481 0.000 1.092 317 H CA 2.049 57.651 56.048 -0.744 0.000 1.302 317 H CB 0.386 29.907 29.762 -0.403 0.000 1.373 317 H HN 0.440 nan 8.280 nan 0.000 0.497 318 E N 0.246 120.218 120.200 -0.380 0.000 2.152 318 E HA -0.166 4.184 4.350 0.000 0.000 0.192 318 E C 2.233 178.577 176.600 -0.425 0.000 0.983 318 E CA 0.865 56.829 56.400 -0.727 0.000 0.818 318 E CB 0.099 29.246 29.700 -0.922 0.000 0.758 318 E HN 0.378 nan 8.360 nan 0.000 0.467 319 K N -0.421 119.775 120.400 -0.340 0.000 2.062 319 K HA -0.084 4.236 4.320 0.000 0.000 0.205 319 K C 0.259 176.618 176.600 -0.401 0.000 1.051 319 K CA 0.841 56.917 56.287 -0.351 0.000 0.941 319 K CB 0.148 32.417 32.500 -0.385 0.000 0.719 319 K HN 0.136 nan 8.250 nan 0.000 0.440 320 H N -0.277 118.711 119.070 -0.138 0.000 2.680 320 H HA 0.069 4.625 4.556 0.000 0.000 0.260 320 H C -0.829 174.450 175.328 -0.083 0.000 1.328 320 H CA -0.201 55.758 56.048 -0.148 0.000 1.269 320 H CB 0.737 30.286 29.762 -0.354 0.000 1.446 320 H HN 0.305 nan 8.280 nan 0.000 0.527 321 Y N 1.583 121.884 120.300 0.002 0.000 2.728 321 Y HA 0.278 4.828 4.550 0.000 0.000 0.267 321 Y C 1.893 177.870 175.900 0.129 0.000 1.169 321 Y CA 0.853 59.021 58.100 0.114 0.000 1.168 321 Y CB -0.013 38.540 38.460 0.155 0.000 1.370 321 Y HN 0.394 nan 8.280 nan 0.000 0.482 322 A N 0.896 123.750 122.820 0.057 0.000 1.855 322 A HA -0.137 4.183 4.320 0.000 0.000 0.215 322 A C 1.686 179.291 177.584 0.035 0.000 1.191 322 A CA 1.879 53.905 52.037 -0.018 0.000 0.613 322 A CB -0.942 18.111 19.000 0.089 0.000 0.829 322 A HN 0.495 nan 8.150 nan 0.000 0.442 323 N N -0.518 118.266 118.700 0.140 0.000 2.626 323 N HA 0.147 4.887 4.740 0.000 0.000 0.193 323 N C 0.987 176.697 175.510 0.332 0.000 1.213 323 N CA 0.831 54.030 53.050 0.249 0.000 0.914 323 N CB -0.041 38.649 38.487 0.337 0.000 0.994 323 N HN 0.457 nan 8.380 nan 0.000 0.447 324 A N -1.080 121.833 122.820 0.155 0.000 2.026 324 A HA 0.461 4.781 4.320 0.000 0.000 0.201 324 A C 1.939 179.569 177.584 0.077 0.000 1.318 324 A CA 0.535 52.648 52.037 0.126 0.000 0.857 324 A CB -0.280 18.672 19.000 -0.079 0.000 0.939 324 A HN 0.224 nan 8.150 nan 0.000 0.476 325 A N -0.122 122.650 122.820 -0.081 0.000 2.119 325 A HA 0.195 4.515 4.320 0.000 0.000 0.216 325 A C 1.847 179.416 177.584 -0.024 0.000 1.152 325 A CA 1.114 53.075 52.037 -0.128 0.000 0.708 325 A CB -0.469 18.361 19.000 -0.283 0.000 0.805 325 A HN 0.463 nan 8.150 nan 0.000 0.460 326 I N -2.624 117.976 120.570 0.050 0.000 2.628 326 I HA -0.012 4.158 4.170 0.000 0.000 0.255 326 I C 2.171 178.360 176.117 0.121 0.000 1.119 326 I CA 0.604 61.949 61.300 0.075 0.000 1.448 326 I CB -0.266 37.795 38.000 0.101 0.000 1.133 326 I HN 0.372 nan 8.210 nan 0.000 0.438 327 F N 2.473 122.450 119.950 0.046 0.000 2.171 327 F HA -0.177 4.350 4.527 0.000 0.000 0.300 327 F C 2.408 178.209 175.800 0.002 0.000 1.090 327 F CA 1.419 59.444 58.000 0.042 0.000 1.293 327 F CB -0.079 38.993 39.000 0.121 0.000 1.013 327 F HN -0.006 nan 8.300 nan 0.000 0.486 328 A N -0.726 122.199 122.820 0.175 0.000 2.248 328 A HA -0.108 4.212 4.320 0.000 0.000 0.210 328 A C 1.703 179.246 177.584 -0.068 0.000 1.174 328 A CA 1.711 53.770 52.037 0.038 0.000 0.750 328 A CB -0.647 18.358 19.000 0.008 0.000 0.780 328 A HN 0.485 nan 8.150 nan 0.000 0.478 329 D N -1.125 119.229 120.400 -0.076 0.000 2.725 329 D HA 0.073 4.713 4.640 0.000 0.000 0.269 329 D C 1.054 177.285 176.300 -0.114 0.000 1.018 329 D CA 0.502 54.456 54.000 -0.077 0.000 0.956 329 D CB -0.437 40.340 40.800 -0.038 0.000 1.141 329 D HN 0.273 nan 8.370 nan 0.000 0.478 330 S N 0.601 116.219 115.700 -0.137 0.000 2.542 330 S HA -0.114 4.356 4.470 0.000 0.000 0.287 330 S C 1.168 175.651 174.600 -0.194 0.000 1.315 330 S CA 0.376 58.489 58.200 -0.145 0.000 1.037 330 S CB 0.581 63.686 63.200 -0.159 0.000 0.822 330 S HN 0.074 nan 8.310 nan 0.000 0.513 331 K N 2.195 122.521 120.400 -0.124 0.000 2.356 331 K HA 0.122 4.442 4.320 0.000 0.000 0.195 331 K C 0.220 176.741 176.600 -0.130 0.000 1.037 331 K CA 0.165 56.382 56.287 -0.116 0.000 1.014 331 K CB -0.093 32.371 32.500 -0.060 0.000 0.815 331 K HN 0.373 nan 8.250 nan 0.000 0.507 332 N N 2.259 120.884 118.700 -0.124 0.000 2.802 332 N HA 0.072 4.812 4.740 0.000 0.000 0.288 332 N C 0.528 175.885 175.510 -0.256 0.000 1.268 332 N CA 0.073 53.055 53.050 -0.114 0.000 1.035 332 N CB 0.419 38.926 38.487 0.034 0.000 1.353 332 N HN 0.203 nan 8.380 nan 0.000 0.522 333 Q N 0.405 119.992 119.800 -0.356 0.000 1.967 333 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 333 Q C 1.706 177.594 176.000 -0.188 0.000 0.985 333 Q CA 1.379 56.904 55.803 -0.464 0.000 0.839 333 Q CB -0.041 28.399 28.738 -0.497 0.000 0.906 333 Q HN 0.337 nan 8.270 nan 0.000 0.423 334 K N 0.108 120.428 120.400 -0.133 0.000 2.113 334 K HA -0.164 4.156 4.320 0.000 0.000 0.208 334 K C 2.004 178.529 176.600 -0.125 0.000 1.047 334 K CA 1.748 57.981 56.287 -0.090 0.000 0.928 334 K CB -0.020 32.441 32.500 -0.065 0.000 0.716 334 K HN 0.160 nan 8.250 nan 0.000 0.446 335 T N 1.159 115.622 114.554 -0.151 0.000 2.788 335 T HA -0.107 4.243 4.350 0.000 0.000 0.268 335 T C 1.787 176.273 174.700 -0.357 0.000 1.044 335 T CA 1.449 63.452 62.100 -0.162 0.000 1.139 335 T CB -0.134 68.687 68.868 -0.077 0.000 0.867 335 T HN 0.177 nan 8.240 nan 0.000 0.454 336 I N 0.882 121.112 120.570 -0.567 0.000 2.110 336 I HA -0.179 3.991 4.170 0.000 0.000 0.236 336 I C 2.686 178.516 176.117 -0.478 0.000 1.068 336 I CA 0.900 61.637 61.300 -0.938 0.000 1.333 336 I CB -0.575 36.924 38.000 -0.836 0.000 1.054 336 I HN 0.282 nan 8.210 nan 0.000 0.402 337 C N 0.296 119.434 119.300 -0.269 0.000 2.392 337 C HA -0.239 4.221 4.460 0.000 0.000 0.276 337 C C 2.818 177.713 174.990 -0.160 0.000 1.212 337 C CA 0.770 59.672 59.018 -0.193 0.000 1.791 337 C CB -1.248 26.427 27.740 -0.108 0.000 2.063 337 C HN 0.553 nan 8.230 nan 0.000 0.481 338 Q N 0.501 120.211 119.800 -0.149 0.000 1.975 338 Q HA -0.225 4.115 4.340 0.000 0.000 0.205 338 Q C 2.232 178.189 176.000 -0.071 0.000 0.990 338 Q CA 2.098 57.848 55.803 -0.089 0.000 0.845 338 Q CB -0.879 27.820 28.738 -0.064 0.000 0.913 338 Q HN 0.783 nan 8.270 nan 0.000 0.420 339 Q N 0.097 119.848 119.800 -0.081 0.000 2.156 339 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 339 Q C 1.716 177.716 176.000 -0.001 0.000 0.995 339 Q CA 2.463 58.274 55.803 0.013 0.000 0.877 339 Q CB -0.497 28.298 28.738 0.096 0.000 0.920 339 Q HN 0.376 nan 8.270 nan 0.000 0.416 340 A N -0.732 122.046 122.820 -0.070 0.000 1.832 340 A HA -0.128 4.192 4.320 0.000 0.000 0.214 340 A C 2.290 179.843 177.584 -0.052 0.000 1.200 340 A CA 1.681 53.680 52.037 -0.064 0.000 0.610 340 A CB -1.064 17.859 19.000 -0.129 0.000 0.842 340 A HN 0.278 nan 8.150 nan 0.000 0.444 341 V N 1.095 120.970 119.914 -0.066 0.000 2.324 341 V HA -0.304 3.816 4.120 0.000 0.000 0.250 341 V C 2.131 178.208 176.094 -0.030 0.000 1.060 341 V CA 2.416 64.684 62.300 -0.053 0.000 1.042 341 V CB -0.938 30.854 31.823 -0.052 0.000 0.650 341 V HN 0.518 nan 8.190 nan 0.000 0.450 342 D N -0.190 120.201 120.400 -0.016 0.000 2.178 342 D HA -0.124 4.516 4.640 0.000 0.000 0.201 342 D C 2.246 178.548 176.300 0.004 0.000 0.980 342 D CA 1.772 55.772 54.000 0.000 0.000 0.842 342 D CB -0.261 40.548 40.800 0.015 0.000 0.948 342 D HN 0.464 nan 8.370 nan 0.000 0.472 343 T N 0.477 115.034 114.554 0.005 0.000 2.821 343 T HA -0.076 4.274 4.350 0.000 0.000 0.267 343 T C 2.283 176.982 174.700 -0.002 0.000 1.046 343 T CA 0.475 62.582 62.100 0.011 0.000 1.139 343 T CB -0.184 68.695 68.868 0.019 0.000 0.871 343 T HN -0.014 nan 8.240 nan 0.000 0.454 344 V N 1.657 121.560 119.914 -0.017 0.000 2.244 344 V HA -0.108 4.012 4.120 0.000 0.000 0.244 344 V C 2.527 178.609 176.094 -0.019 0.000 1.042 344 V CA 1.516 63.800 62.300 -0.027 0.000 1.006 344 V CB -0.722 31.073 31.823 -0.046 0.000 0.641 344 V HN 0.426 nan 8.190 nan 0.000 0.446 345 L N 0.076 121.290 121.223 -0.016 0.000 2.129 345 L HA -0.230 4.110 4.340 0.000 0.000 0.212 345 L C 2.676 179.544 176.870 -0.005 0.000 1.087 345 L CA 1.536 56.370 54.840 -0.010 0.000 0.757 345 L CB -0.833 41.223 42.059 -0.005 0.000 0.896 345 L HN 0.406 nan 8.230 nan 0.000 0.434 346 A N 0.313 123.133 122.820 -0.001 0.000 1.877 346 A HA -0.259 4.061 4.320 0.000 0.000 0.216 346 A C 2.313 179.898 177.584 0.001 0.000 1.186 346 A CA 2.050 54.089 52.037 0.003 0.000 0.620 346 A CB -0.417 18.589 19.000 0.009 0.000 0.822 346 A HN 0.258 nan 8.150 nan 0.000 0.443 347 K N 0.433 120.832 120.400 -0.002 0.000 1.991 347 K HA -0.149 4.171 4.320 0.000 0.000 0.212 347 K C 1.886 178.482 176.600 -0.007 0.000 1.049 347 K CA 2.217 58.503 56.287 -0.003 0.000 0.932 347 K CB -0.391 32.106 32.500 -0.005 0.000 0.717 347 K HN 0.462 nan 8.250 nan 0.000 0.441 348 K N -0.169 120.225 120.400 -0.011 0.000 2.113 348 K HA -0.216 4.104 4.320 0.000 0.000 0.208 348 K C 2.291 178.885 176.600 -0.010 0.000 1.047 348 K CA 1.676 57.955 56.287 -0.013 0.000 0.928 348 K CB -0.225 32.265 32.500 -0.016 0.000 0.716 348 K HN 0.052 nan 8.250 nan 0.000 0.446 349 R N 1.291 121.787 120.500 -0.007 0.000 2.092 349 R HA -0.079 4.261 4.340 0.000 0.000 0.231 349 R C 1.762 178.058 176.300 -0.006 0.000 1.119 349 R CA 1.196 57.293 56.100 -0.006 0.000 0.970 349 R CB -0.385 29.914 30.300 -0.002 0.000 0.864 349 R HN -0.009 nan 8.270 nan 0.000 0.440 350 V N 0.914 120.826 119.914 -0.004 0.000 2.871 350 V HA -0.099 4.021 4.120 0.000 0.000 0.256 350 V C 1.395 177.486 176.094 -0.005 0.000 1.082 350 V CA 1.689 63.987 62.300 -0.003 0.000 1.105 350 V CB -0.385 31.438 31.823 -0.000 0.000 0.713 350 V HN 0.275 nan 8.190 nan 0.000 0.473 351 D N 0.524 120.920 120.400 -0.007 0.000 2.120 351 D HA -0.072 4.568 4.640 0.000 0.000 0.202 351 D C 2.421 178.717 176.300 -0.008 0.000 0.972 351 D CA 1.558 55.553 54.000 -0.008 0.000 0.837 351 D CB -0.088 40.705 40.800 -0.012 0.000 0.989 351 D HN 0.406 nan 8.370 nan 0.000 0.469 352 S N 0.532 116.227 115.700 -0.008 0.000 2.400 352 S HA -0.082 4.388 4.470 0.000 0.000 0.232 352 S C 2.096 176.687 174.600 -0.014 0.000 1.025 352 S CA 0.642 58.837 58.200 -0.009 0.000 0.993 352 S CB -0.057 63.135 63.200 -0.014 0.000 0.808 352 S HN 0.246 nan 8.310 nan 0.000 0.478 353 L N 0.191 121.406 121.223 -0.013 0.000 2.513 353 L HA 0.125 4.465 4.340 0.000 0.000 0.222 353 L C 2.411 179.272 176.870 -0.014 0.000 1.096 353 L CA 0.475 55.306 54.840 -0.015 0.000 0.857 353 L CB -0.084 41.968 42.059 -0.013 0.000 1.026 353 L HN 0.293 nan 8.230 nan 0.000 0.469 354 Q N -0.618 119.176 119.800 -0.011 0.000 2.499 354 Q HA 0.206 4.546 4.340 0.000 0.000 0.213 354 Q C 0.618 176.611 176.000 -0.011 0.000 0.929 354 Q CA -0.121 55.676 55.803 -0.010 0.000 0.904 354 Q CB 0.497 29.232 28.738 -0.006 0.000 1.052 354 Q HN 0.274 nan 8.270 nan 0.000 0.589 355 L N 2.732 123.949 121.223 -0.010 0.000 2.499 355 L HA 0.017 4.357 4.340 0.000 0.000 0.281 355 L C 0.689 177.552 176.870 -0.012 0.000 1.234 355 L CA 0.030 54.864 54.840 -0.010 0.000 0.839 355 L CB 0.054 42.106 42.059 -0.012 0.000 1.104 355 L HN 0.279 nan 8.230 nan 0.000 0.500 356 T N -1.135 113.411 114.554 -0.014 0.000 2.913 356 T HA 0.243 4.594 4.350 0.000 0.000 0.287 356 T C 1.108 175.807 174.700 -0.001 0.000 1.008 356 T CA -0.795 61.294 62.100 -0.017 0.000 1.067 356 T CB 1.169 70.022 68.868 -0.026 0.000 0.996 356 T HN 0.505 nan 8.240 nan 0.000 0.513 357 R N 0.384 120.890 120.500 0.010 0.000 2.170 357 R HA -0.138 4.202 4.340 0.000 0.000 0.242 357 R C 2.328 178.677 176.300 0.082 0.000 1.145 357 R CA 1.689 57.845 56.100 0.093 0.000 0.984 357 R CB -0.206 30.133 30.300 0.066 0.000 0.869 357 R HN 0.852 nan 8.270 nan 0.000 0.455 358 E N 0.991 121.197 120.200 0.011 0.000 2.046 358 E HA -0.202 4.148 4.350 0.000 0.000 0.190 358 E C 1.894 178.460 176.600 -0.057 0.000 0.982 358 E CA 0.975 57.365 56.400 -0.017 0.000 0.800 358 E CB 0.149 29.847 29.700 -0.003 0.000 0.756 358 E HN 0.343 nan 8.360 nan 0.000 0.449 359 Q N -0.172 119.606 119.800 -0.036 0.000 2.181 359 Q HA -0.197 4.143 4.340 0.000 0.000 0.205 359 Q C 2.215 178.161 176.000 -0.089 0.000 0.980 359 Q CA 1.710 57.489 55.803 -0.040 0.000 0.862 359 Q CB -0.095 28.631 28.738 -0.020 0.000 0.905 359 Q HN 0.410 nan 8.270 nan 0.000 0.429 360 M N -0.087 119.448 119.600 -0.109 0.000 2.117 360 M HA -0.188 4.292 4.480 0.000 0.000 0.262 360 M C 2.171 178.228 176.300 -0.404 0.000 1.065 360 M CA 1.310 56.500 55.300 -0.183 0.000 1.114 360 M CB -0.272 32.282 32.600 -0.076 0.000 1.361 360 M HN 0.285 nan 8.290 nan 0.000 0.408 361 L N -0.318 120.580 121.223 -0.542 0.000 2.056 361 L HA -0.196 4.144 4.340 0.000 0.000 0.207 361 L C 2.457 178.946 176.870 -0.635 0.000 1.078 361 L CA 1.407 55.752 54.840 -0.824 0.000 0.749 361 L CB -0.525 41.079 42.059 -0.759 0.000 0.901 361 L HN 0.357 nan 8.230 nan 0.000 0.433 362 T N -0.222 114.162 114.554 -0.283 0.000 2.607 362 T HA -0.207 4.143 4.350 0.000 0.000 0.267 362 T C 1.618 176.297 174.700 -0.036 0.000 1.049 362 T CA 1.743 63.816 62.100 -0.046 0.000 1.162 362 T CB -0.403 68.483 68.868 0.030 0.000 0.863 362 T HN 0.315 nan 8.240 nan 0.000 0.424 363 N N 0.672 119.325 118.700 -0.079 0.000 2.192 363 N HA -0.116 4.624 4.740 0.000 0.000 0.188 363 N C 1.955 177.425 175.510 -0.068 0.000 1.013 363 N CA 1.052 54.071 53.050 -0.051 0.000 0.863 363 N CB -0.353 38.096 38.487 -0.063 0.000 0.990 363 N HN 0.227 nan 8.380 nan 0.000 0.430 364 R N 0.460 120.854 120.500 -0.177 0.000 2.062 364 R HA 0.025 4.365 4.340 0.000 0.000 0.231 364 R C 1.846 178.141 176.300 -0.009 0.000 1.136 364 R CA 1.124 57.118 56.100 -0.176 0.000 0.948 364 R CB -1.025 29.043 30.300 -0.386 0.000 0.845 364 R HN 0.041 nan 8.270 nan 0.000 0.430 365 F N 1.597 121.508 119.950 -0.066 0.000 2.091 365 F HA -0.224 4.303 4.527 0.000 0.000 0.299 365 F C 2.108 177.899 175.800 -0.015 0.000 1.103 365 F CA 1.341 59.328 58.000 -0.023 0.000 1.228 365 F CB -1.118 37.898 39.000 0.028 0.000 0.984 365 F HN 0.151 nan 8.300 nan 0.000 0.477 366 N N 0.646 119.464 118.700 0.197 0.000 2.007 366 N HA -0.192 4.548 4.740 0.000 0.000 0.197 366 N C 1.493 177.049 175.510 0.077 0.000 1.050 366 N CA 1.869 54.989 53.050 0.116 0.000 0.856 366 N CB -0.768 37.771 38.487 0.088 0.000 1.050 366 N HN 0.259 nan 8.380 nan 0.000 0.423 367 D N 1.012 121.444 120.400 0.053 0.000 2.190 367 D HA -0.129 4.511 4.640 0.000 0.000 0.200 367 D C 2.179 178.496 176.300 0.029 0.000 0.992 367 D CA 0.437 54.456 54.000 0.032 0.000 0.854 367 D CB -0.287 40.518 40.800 0.009 0.000 0.936 367 D HN 0.282 nan 8.370 nan 0.000 0.462 368 L N 0.130 121.383 121.223 0.049 0.000 2.027 368 L HA -0.109 4.231 4.340 0.000 0.000 0.206 368 L C 2.598 179.451 176.870 -0.029 0.000 1.074 368 L CA 0.572 55.432 54.840 0.034 0.000 0.745 368 L CB -0.211 41.916 42.059 0.114 0.000 0.898 368 L HN 0.022 nan 8.230 nan 0.000 0.433 369 L N -0.629 120.573 121.223 -0.036 0.000 2.046 369 L HA -0.260 4.080 4.340 0.000 0.000 0.208 369 L C 2.295 179.149 176.870 -0.027 0.000 1.077 369 L CA 1.169 55.931 54.840 -0.130 0.000 0.747 369 L CB -0.668 41.340 42.059 -0.084 0.000 0.896 369 L HN 0.332 nan 8.230 nan 0.000 0.432 370 D N 0.059 120.482 120.400 0.038 0.000 2.116 370 D HA -0.217 4.423 4.640 0.000 0.000 0.193 370 D C 2.270 178.598 176.300 0.046 0.000 0.998 370 D CA 1.379 55.422 54.000 0.071 0.000 0.836 370 D CB -0.159 40.679 40.800 0.062 0.000 0.951 370 D HN 0.335 nan 8.370 nan 0.000 0.449 371 R N -0.059 120.437 120.500 -0.006 0.000 2.091 371 R HA -0.073 4.268 4.340 0.000 0.000 0.238 371 R C 2.585 178.827 176.300 -0.097 0.000 1.136 371 R CA 1.103 57.173 56.100 -0.050 0.000 0.959 371 R CB -0.263 29.992 30.300 -0.076 0.000 0.856 371 R HN 0.238 nan 8.270 nan 0.000 0.437 372 M N 0.545 120.078 119.600 -0.110 0.000 2.067 372 M HA -0.189 4.291 4.480 0.000 0.000 0.260 372 M C 1.692 178.142 176.300 0.250 0.000 1.069 372 M CA 1.535 56.788 55.300 -0.079 0.000 1.117 372 M CB -0.314 32.095 32.600 -0.320 0.000 1.334 372 M HN 0.061 nan 8.290 nan 0.000 0.407 373 D N 0.587 121.205 120.400 0.363 0.000 2.172 373 D HA -0.186 4.454 4.640 0.000 0.000 0.196 373 D C 1.843 178.300 176.300 0.262 0.000 0.999 373 D CA 1.546 55.828 54.000 0.470 0.000 0.856 373 D CB -0.155 40.852 40.800 0.344 0.000 0.934 373 D HN 0.428 nan 8.370 nan 0.000 0.453 374 I N 0.788 121.442 120.570 0.139 0.000 2.385 374 I HA -0.168 4.002 4.170 0.000 0.000 0.244 374 I C 2.711 178.835 176.117 0.011 0.000 1.089 374 I CA 0.444 61.794 61.300 0.083 0.000 1.410 374 I CB -0.325 37.718 38.000 0.072 0.000 1.117 374 I HN -0.048 nan 8.210 nan 0.000 0.429 375 M N 0.015 119.536 119.600 -0.133 0.000 2.346 375 M HA -0.116 4.364 4.480 0.000 0.000 0.263 375 M C 0.373 176.448 176.300 -0.376 0.000 1.064 375 M CA 1.934 57.038 55.300 -0.327 0.000 1.083 375 M CB -0.439 31.796 32.600 -0.609 0.000 1.399 375 M HN -0.009 nan 8.290 nan 0.000 0.435 376 F N 1.645 121.622 119.950 0.044 0.000 2.942 376 F HA 0.675 5.202 4.527 0.000 0.000 0.324 376 F C 0.770 176.628 175.800 0.098 0.000 1.265 376 F CA -0.885 57.171 58.000 0.094 0.000 1.255 376 F CB 0.170 39.300 39.000 0.216 0.000 1.048 376 F HN 0.158 nan 8.300 nan 0.000 0.512 377 G N -0.645 108.268 108.800 0.188 0.000 2.975 377 G HA2 0.345 4.305 3.960 0.000 0.000 0.291 377 G HA3 0.345 4.305 3.960 0.000 0.000 0.291 377 G C 0.639 175.585 174.900 0.077 0.000 1.334 377 G CA -0.046 45.125 45.100 0.118 0.000 0.843 377 G HN 0.075 nan 8.290 nan 0.000 0.548 378 S N -0.898 114.829 115.700 0.045 0.000 2.374 378 S HA -0.102 4.369 4.470 0.000 0.000 0.227 378 S C 1.307 175.924 174.600 0.028 0.000 1.037 378 S CA 1.978 60.192 58.200 0.025 0.000 1.024 378 S CB -0.859 62.342 63.200 0.002 0.000 0.861 378 S HN 1.396 nan 8.310 nan 0.000 0.456 379 T N -0.965 113.610 114.554 0.035 0.000 2.770 379 T HA 0.700 5.050 4.350 0.000 0.000 0.283 379 T C -0.090 174.644 174.700 0.056 0.000 0.988 379 T CA -0.158 61.967 62.100 0.042 0.000 0.957 379 T CB 1.161 70.052 68.868 0.039 0.000 0.930 379 T HN 1.152 nan 8.240 nan 0.000 0.443 380 G N 1.347 110.178 108.800 0.051 0.000 2.306 380 G HA2 0.320 4.280 3.960 0.000 0.000 0.340 380 G HA3 0.320 4.280 3.960 0.000 0.000 0.340 380 G C 0.013 174.936 174.900 0.038 0.000 1.630 380 G CA -0.248 44.870 45.100 0.029 0.000 0.937 380 G HN 1.310 nan 8.290 nan 0.000 0.693 381 S N -0.381 115.342 115.700 0.038 0.000 2.614 381 S HA 0.617 5.087 4.470 0.000 0.000 0.230 381 S C 1.068 175.729 174.600 0.103 0.000 0.952 381 S CA 0.872 59.115 58.200 0.071 0.000 0.949 381 S CB 0.549 63.795 63.200 0.076 0.000 0.786 381 S HN 2.043 nan 8.310 nan 0.000 0.478 382 A N 1.573 124.419 122.820 0.043 0.000 2.354 382 A HA 0.467 4.788 4.320 0.000 0.000 0.269 382 A C -0.070 177.704 177.584 0.316 0.000 1.109 382 A CA -0.468 51.617 52.037 0.079 0.000 0.800 382 A CB 0.319 18.991 19.000 -0.547 0.000 1.045 382 A HN 0.403 nan 8.150 nan 0.000 0.489 383 D N 2.885 123.600 120.400 0.524 0.000 2.460 383 D HA 0.172 4.812 4.640 0.000 0.000 0.232 383 D C 0.942 177.613 176.300 0.618 0.000 1.079 383 D CA -0.469 53.820 54.000 0.481 0.000 0.864 383 D CB 0.759 41.753 40.800 0.322 0.000 1.048 383 D HN 0.367 nan 8.370 nan 0.000 0.523 384 I N 4.094 124.943 120.570 0.464 0.000 2.229 384 I HA -0.275 3.896 4.170 0.000 0.000 0.250 384 I C 1.972 178.312 176.117 0.372 0.000 1.096 384 I CA 1.800 63.171 61.300 0.118 0.000 1.358 384 I CB -0.030 37.969 38.000 -0.002 0.000 1.047 384 I HN 0.563 nan 8.210 nan 0.000 0.422 385 E N 0.052 120.517 120.200 0.441 0.000 2.077 385 E HA -0.260 4.090 4.350 0.000 0.000 0.193 385 E C 2.093 178.865 176.600 0.287 0.000 0.989 385 E CA 1.479 58.146 56.400 0.446 0.000 0.800 385 E CB -0.169 29.740 29.700 0.348 0.000 0.746 385 E HN 0.642 nan 8.360 nan 0.000 0.452 386 E N -0.412 119.990 120.200 0.337 0.000 2.051 386 E HA -0.196 4.154 4.350 0.000 0.000 0.192 386 E C 1.780 178.615 176.600 0.391 0.000 0.991 386 E CA 1.279 57.922 56.400 0.404 0.000 0.799 386 E CB -0.207 29.740 29.700 0.412 0.000 0.748 386 E HN 0.417 nan 8.360 nan 0.000 0.449 387 W N 0.341 121.793 121.300 0.255 0.000 2.363 387 W HA -0.138 4.522 4.660 0.000 0.000 0.296 387 W C 2.314 178.860 176.519 0.045 0.000 1.212 387 W CA 0.632 58.090 57.345 0.189 0.000 1.260 387 W CB -0.321 29.320 29.460 0.303 0.000 1.131 387 W HN 0.093 nan 8.180 nan 0.000 0.530 388 M N 0.078 119.747 119.600 0.116 0.000 2.149 388 M HA -0.172 4.308 4.480 0.000 0.000 0.261 388 M C 2.165 178.445 176.300 -0.033 0.000 1.064 388 M CA 1.959 57.148 55.300 -0.185 0.000 1.102 388 M CB -1.736 30.423 32.600 -0.736 0.000 1.369 388 M HN 0.083 nan 8.290 nan 0.000 0.408 389 A N -0.343 122.515 122.820 0.063 0.000 1.940 389 A HA -0.077 4.243 4.320 0.000 0.000 0.219 389 A C 2.376 180.038 177.584 0.130 0.000 1.176 389 A CA 2.048 54.160 52.037 0.125 0.000 0.631 389 A CB -1.424 17.728 19.000 0.254 0.000 0.814 389 A HN 0.533 nan 8.150 nan 0.000 0.446 390 G N -0.519 108.320 108.800 0.065 0.000 2.418 390 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 390 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 390 G C 1.501 176.509 174.900 0.180 0.000 1.158 390 G CA 1.224 46.349 45.100 0.042 0.000 0.771 390 G HN 0.342 nan 8.290 nan 0.000 0.545 391 V N 1.640 121.656 119.914 0.172 0.000 2.324 391 V HA -0.200 3.920 4.120 0.000 0.000 0.250 391 V C 3.276 179.573 176.094 0.338 0.000 1.060 391 V CA 2.160 64.597 62.300 0.229 0.000 1.042 391 V CB -0.977 30.920 31.823 0.123 0.000 0.650 391 V HN 0.502 nan 8.190 nan 0.000 0.450 392 A N -0.999 122.003 122.820 0.304 0.000 1.840 392 A HA -0.246 4.074 4.320 0.000 0.000 0.214 392 A C 1.955 179.671 177.584 0.221 0.000 1.198 392 A CA 1.703 53.879 52.037 0.231 0.000 0.608 392 A CB -1.040 17.968 19.000 0.013 0.000 0.839 392 A HN 0.655 nan 8.150 nan 0.000 0.443 393 W N 0.690 122.016 121.300 0.043 0.000 2.304 393 W HA -0.243 4.417 4.660 0.000 0.000 0.315 393 W C 1.849 178.394 176.519 0.045 0.000 1.233 393 W CA 2.256 59.614 57.345 0.020 0.000 1.261 393 W CB -0.308 29.127 29.460 -0.043 0.000 1.150 393 W HN 0.276 nan 8.180 nan 0.000 0.494 394 L N -0.891 120.585 121.223 0.422 0.000 2.191 394 L HA -0.267 4.073 4.340 0.000 0.000 0.212 394 L C 2.563 179.474 176.870 0.068 0.000 1.103 394 L CA 1.295 56.297 54.840 0.270 0.000 0.769 394 L CB -1.005 41.212 42.059 0.264 0.000 0.908 394 L HN 0.141 nan 8.230 nan 0.000 0.438 395 H N -1.163 117.945 119.070 0.064 0.000 2.559 395 H HA -0.044 4.512 4.556 0.000 0.000 0.273 395 H C 1.673 176.970 175.328 -0.051 0.000 1.000 395 H CA 0.833 56.901 56.048 0.034 0.000 1.195 395 H CB 0.356 30.215 29.762 0.163 0.000 1.368 395 H HN 0.379 nan 8.280 nan 0.000 0.592 396 C N 0.101 119.366 119.300 -0.059 0.000 2.906 396 C HA 0.088 4.548 4.460 0.000 0.000 0.274 396 C C 2.428 177.265 174.990 -0.254 0.000 1.257 396 C CA -0.378 58.556 59.018 -0.141 0.000 1.695 396 C CB -0.732 26.881 27.740 -0.213 0.000 1.958 396 C HN 0.409 nan 8.230 nan 0.000 0.619 397 L N -0.166 120.876 121.223 -0.302 0.000 2.270 397 L HA 0.345 4.685 4.340 0.000 0.000 0.210 397 L C 0.037 176.789 176.870 -0.197 0.000 1.104 397 L CA 1.823 56.489 54.840 -0.291 0.000 0.804 397 L CB 0.074 42.023 42.059 -0.184 0.000 0.937 397 L HN 0.152 nan 8.230 nan 0.000 0.450 398 L N -1.160 119.946 121.223 -0.194 0.000 2.556 398 L HA 0.502 4.842 4.340 0.000 0.000 0.257 398 L C -2.553 174.208 176.870 -0.181 0.000 0.955 398 L CA -1.470 53.243 54.840 -0.212 0.000 0.850 398 L CB 1.588 43.494 42.059 -0.254 0.000 1.398 398 L HN -0.236 nan 8.230 nan 0.000 0.412 399 P HA 0.246 nan 4.420 nan 0.000 0.266 399 P C -0.873 176.366 177.300 -0.101 0.000 1.215 399 P CA 0.133 63.175 63.100 -0.097 0.000 0.763 399 P CB 0.243 31.894 31.700 -0.082 0.000 0.806 400 K N 1.489 121.838 120.400 -0.085 0.000 3.161 400 K HA -0.228 4.092 4.320 0.000 0.000 0.270 400 K C 0.850 177.340 176.600 -0.184 0.000 1.115 400 K CA -0.009 56.231 56.287 -0.078 0.000 0.789 400 K CB -1.479 31.010 32.500 -0.018 0.000 1.256 400 K HN 0.338 nan 8.250 nan 0.000 0.492 401 M N 2.025 121.377 119.600 -0.412 0.000 2.108 401 M HA -0.219 4.261 4.480 0.000 0.000 0.257 401 M C 1.806 177.953 176.300 -0.254 0.000 1.071 401 M CA 2.636 57.702 55.300 -0.390 0.000 1.093 401 M CB -0.211 32.032 32.600 -0.595 0.000 1.345 401 M HN 0.419 nan 8.290 nan 0.000 0.403 402 D N -1.878 118.327 120.400 -0.326 0.000 2.144 402 D HA -0.095 4.545 4.640 0.000 0.000 0.199 402 D C 1.418 177.738 176.300 0.034 0.000 0.984 402 D CA 1.607 55.538 54.000 -0.116 0.000 0.834 402 D CB -0.912 39.765 40.800 -0.205 0.000 0.955 402 D HN 0.395 nan 8.370 nan 0.000 0.465 403 S N -0.562 115.158 115.700 0.033 0.000 2.650 403 S HA 0.119 4.589 4.470 0.000 0.000 0.219 403 S C 1.713 176.427 174.600 0.190 0.000 0.960 403 S CA -0.189 58.085 58.200 0.125 0.000 0.925 403 S CB 0.404 63.655 63.200 0.085 0.000 0.775 403 S HN 0.190 nan 8.310 nan 0.000 0.525 404 V N -0.095 119.919 119.914 0.167 0.000 2.599 404 V HA 0.030 4.150 4.120 0.000 0.000 0.237 404 V C 2.147 178.423 176.094 0.303 0.000 1.081 404 V CA 0.635 63.098 62.300 0.271 0.000 1.107 404 V CB -0.520 31.410 31.823 0.178 0.000 0.808 404 V HN 0.290 nan 8.190 nan 0.000 0.486 405 V N -0.041 119.988 119.914 0.192 0.000 2.380 405 V HA -0.337 3.783 4.120 0.000 0.000 0.251 405 V C 2.244 178.474 176.094 0.227 0.000 1.063 405 V CA 2.788 65.195 62.300 0.179 0.000 1.055 405 V CB -0.801 31.109 31.823 0.146 0.000 0.657 405 V HN 0.690 nan 8.190 nan 0.000 0.455 406 Y N 1.127 121.496 120.300 0.115 0.000 2.163 406 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 406 Y C 2.435 178.392 175.900 0.095 0.000 1.136 406 Y CA 1.908 60.056 58.100 0.079 0.000 1.147 406 Y CB -0.407 38.080 38.460 0.045 0.000 0.987 406 Y HN 0.269 nan 8.280 nan 0.000 0.509 407 D N -0.191 120.318 120.400 0.182 0.000 2.133 407 D HA -0.235 4.405 4.640 0.000 0.000 0.195 407 D C 2.026 178.380 176.300 0.090 0.000 0.997 407 D CA 1.533 55.632 54.000 0.166 0.000 0.840 407 D CB -0.665 40.375 40.800 0.401 0.000 0.947 407 D HN 0.413 nan 8.370 nan 0.000 0.452 408 F N 1.378 121.222 119.950 -0.177 0.000 2.051 408 F HA -0.138 4.389 4.527 0.000 0.000 0.296 408 F C 2.251 177.793 175.800 -0.429 0.000 1.122 408 F CA 1.188 58.759 58.000 -0.714 0.000 1.201 408 F CB -0.496 38.020 39.000 -0.808 0.000 0.978 408 F HN -0.122 nan 8.300 nan 0.000 0.472 409 L N 0.113 121.209 121.223 -0.212 0.000 2.129 409 L HA -0.259 4.081 4.340 0.000 0.000 0.212 409 L C 2.296 178.973 176.870 -0.321 0.000 1.087 409 L CA 1.240 55.937 54.840 -0.240 0.000 0.757 409 L CB -0.814 41.197 42.059 -0.079 0.000 0.896 409 L HN 0.072 nan 8.230 nan 0.000 0.434 410 K N -0.791 119.364 120.400 -0.408 0.000 2.366 410 K HA -0.069 4.251 4.320 0.000 0.000 0.198 410 K C 2.032 178.457 176.600 -0.292 0.000 1.044 410 K CA 0.755 56.825 56.287 -0.362 0.000 0.973 410 K CB -0.715 31.470 32.500 -0.524 0.000 0.767 410 K HN 0.356 nan 8.250 nan 0.000 0.475 411 C N 0.437 119.532 119.300 -0.341 0.000 2.507 411 C HA 0.092 4.552 4.460 0.000 0.000 0.280 411 C C 2.251 177.025 174.990 -0.360 0.000 1.345 411 C CA 0.106 58.955 59.018 -0.281 0.000 1.736 411 C CB -0.333 27.279 27.740 -0.213 0.000 2.060 411 C HN 0.318 nan 8.230 nan 0.000 0.498 412 M N 0.425 119.680 119.600 -0.575 0.000 2.492 412 M HA 0.024 4.504 4.480 0.000 0.000 0.262 412 M C 1.892 177.967 176.300 -0.375 0.000 1.090 412 M CA 1.067 55.996 55.300 -0.619 0.000 1.110 412 M CB -1.057 31.111 32.600 -0.720 0.000 1.407 412 M HN 0.279 nan 8.290 nan 0.000 0.470 413 V N -1.458 118.389 119.914 -0.111 0.000 2.436 413 V HA -0.168 3.952 4.120 0.000 0.000 0.240 413 V C 2.070 178.196 176.094 0.053 0.000 1.040 413 V CA 1.057 63.386 62.300 0.049 0.000 1.052 413 V CB -0.698 31.194 31.823 0.116 0.000 0.707 413 V HN 0.170 nan 8.190 nan 0.000 0.469 414 Y N 0.645 120.870 120.300 -0.125 0.000 2.165 414 Y HA -0.125 4.426 4.550 0.000 0.000 0.286 414 Y C 1.754 177.590 175.900 -0.106 0.000 1.155 414 Y CA 1.079 59.124 58.100 -0.090 0.000 1.164 414 Y CB -0.531 37.888 38.460 -0.069 0.000 0.978 414 Y HN 0.427 nan 8.280 nan 0.000 0.513 415 N N 0.733 119.437 118.700 0.007 0.000 2.725 415 N HA -0.200 4.540 4.740 0.000 0.000 0.251 415 N C -1.010 174.494 175.510 -0.010 0.000 1.031 415 N CA -0.026 52.977 53.050 -0.078 0.000 0.720 415 N CB -0.963 37.437 38.487 -0.146 0.000 0.930 415 N HN 0.042 nan 8.380 nan 0.000 0.543 416 I N 0.958 121.557 120.570 0.049 0.000 2.683 416 I HA 0.098 4.268 4.170 0.000 0.000 0.286 416 I C -1.607 174.537 176.117 0.046 0.000 1.175 416 I CA -1.573 59.763 61.300 0.061 0.000 1.429 416 I CB -0.443 37.612 38.000 0.093 0.000 1.371 416 I HN 0.113 nan 8.210 nan 0.000 0.569 417 P HA 0.021 nan 4.420 nan 0.000 0.264 417 P C 0.293 177.623 177.300 0.050 0.000 1.193 417 P CA 0.212 63.336 63.100 0.039 0.000 0.763 417 P CB 0.355 32.071 31.700 0.026 0.000 0.810 418 K N 0.726 121.162 120.400 0.060 0.000 3.547 418 K HA -0.205 4.115 4.320 0.000 0.000 0.309 418 K C -0.225 176.421 176.600 0.075 0.000 1.324 418 K CA 1.222 57.543 56.287 0.056 0.000 0.988 418 K CB -1.378 31.142 32.500 0.033 0.000 1.261 418 K HN 0.589 nan 8.250 nan 0.000 0.444 419 K N 0.090 120.549 120.400 0.097 0.000 3.350 419 K HA 0.251 4.571 4.320 0.000 0.000 0.181 419 K C 0.564 177.248 176.600 0.141 0.000 1.064 419 K CA -0.206 56.154 56.287 0.121 0.000 0.839 419 K CB 0.776 33.332 32.500 0.094 0.000 0.819 419 K HN 0.006 nan 8.250 nan 0.000 0.523 420 R N -0.444 120.165 120.500 0.181 0.000 2.344 420 R HA 0.202 4.542 4.340 0.000 0.000 0.209 420 R C -0.319 176.031 176.300 0.082 0.000 0.886 420 R CA 0.353 56.508 56.100 0.092 0.000 1.040 420 R CB 0.542 30.884 30.300 0.069 0.000 1.114 420 R HN 0.092 nan 8.270 nan 0.000 0.547 421 Y N -1.255 119.213 120.300 0.281 0.000 2.446 421 Y HA 0.313 4.863 4.550 0.000 0.000 0.338 421 Y C -0.463 175.811 175.900 0.624 0.000 1.055 421 Y CA -1.096 57.261 58.100 0.429 0.000 1.101 421 Y CB 1.062 39.835 38.460 0.522 0.000 1.221 421 Y HN -0.133 nan 8.280 nan 0.000 0.460 422 W N 3.815 125.294 121.300 0.299 0.000 2.570 422 W HA 0.587 5.247 4.660 0.000 0.000 0.337 422 W C -1.222 175.289 176.519 -0.013 0.000 1.067 422 W CA -1.194 56.261 57.345 0.185 0.000 1.229 422 W CB 1.481 31.052 29.460 0.185 0.000 1.355 422 W HN 0.216 nan 8.180 nan 0.000 0.555 423 L N 4.648 125.911 121.223 0.067 0.000 2.345 423 L HA 0.551 4.891 4.340 0.000 0.000 0.274 423 L C -1.608 175.369 176.870 0.178 0.000 0.999 423 L CA -0.619 54.095 54.840 -0.211 0.000 0.849 423 L CB 0.030 41.670 42.059 -0.698 0.000 1.220 423 L HN 0.067 nan 8.230 nan 0.000 0.422 424 F N 4.205 124.216 119.950 0.103 0.000 2.421 424 F HA 0.497 5.024 4.527 0.000 0.000 0.358 424 F C 0.465 176.335 175.800 0.117 0.000 1.115 424 F CA -0.647 57.488 58.000 0.226 0.000 1.160 424 F CB 0.801 39.895 39.000 0.157 0.000 1.123 424 F HN 0.462 nan 8.300 nan 0.000 0.508 425 K N 1.835 122.451 120.400 0.360 0.000 2.345 425 K HA 0.780 5.100 4.320 0.000 0.000 0.255 425 K C -0.302 176.421 176.600 0.205 0.000 0.934 425 K CA -0.527 55.880 56.287 0.199 0.000 0.801 425 K CB 2.026 34.594 32.500 0.113 0.000 1.137 425 K HN 0.853 nan 8.250 nan 0.000 0.424 426 G N 3.093 111.967 108.800 0.123 0.000 2.328 426 G HA2 0.214 4.175 3.960 0.000 0.000 0.295 426 G HA3 0.214 4.175 3.960 0.000 0.000 0.295 426 G C -3.245 171.675 174.900 0.033 0.000 1.413 426 G CA -0.963 44.195 45.100 0.096 0.000 0.817 426 G HN 0.365 nan 8.290 nan 0.000 0.546 427 P HA 0.357 nan 4.420 nan 0.000 0.291 427 P C 0.037 177.327 177.300 -0.017 0.000 1.287 427 P CA -0.348 62.743 63.100 -0.014 0.000 0.767 427 P CB 0.415 32.106 31.700 -0.016 0.000 1.290 428 I N 0.065 120.621 120.570 -0.024 0.000 2.440 428 I HA 0.118 4.288 4.170 0.000 0.000 0.294 428 I C 0.336 176.435 176.117 -0.029 0.000 0.995 428 I CA 0.047 61.333 61.300 -0.024 0.000 1.306 428 I CB 0.068 38.055 38.000 -0.020 0.000 1.407 428 I HN 0.386 nan 8.210 nan 0.000 0.501 429 D N 3.525 123.904 120.400 -0.035 0.000 2.746 429 D HA -0.138 4.502 4.640 0.000 0.000 0.236 429 D C 0.574 176.855 176.300 -0.032 0.000 1.129 429 D CA 0.861 54.839 54.000 -0.036 0.000 0.691 429 D CB -0.644 40.135 40.800 -0.034 0.000 1.077 429 D HN 0.633 nan 8.370 nan 0.000 0.432 430 S N -1.204 114.471 115.700 -0.040 0.000 2.540 430 S HA 0.374 4.844 4.470 0.000 0.000 0.218 430 S C 1.755 176.338 174.600 -0.028 0.000 0.977 430 S CA 0.359 58.552 58.200 -0.012 0.000 0.918 430 S CB 1.390 64.601 63.200 0.018 0.000 0.806 430 S HN 0.696 nan 8.310 nan 0.000 0.496 431 G N 2.391 111.145 108.800 -0.077 0.000 2.179 431 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 431 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 431 G C 0.910 175.592 174.900 -0.363 0.000 0.977 431 G CA 0.708 45.761 45.100 -0.078 0.000 0.641 431 G HN 0.468 nan 8.290 nan 0.000 0.533 432 K N -0.294 119.728 120.400 -0.629 0.000 2.020 432 K HA -0.138 4.182 4.320 0.000 0.000 0.212 432 K C 2.598 179.004 176.600 -0.324 0.000 1.050 432 K CA 2.045 57.799 56.287 -0.888 0.000 0.929 432 K CB -0.466 31.725 32.500 -0.516 0.000 0.714 432 K HN 0.435 nan 8.250 nan 0.000 0.443 433 T N 0.840 115.295 114.554 -0.166 0.000 2.701 433 T HA -0.121 4.229 4.350 0.000 0.000 0.263 433 T C 2.004 176.678 174.700 -0.043 0.000 1.040 433 T CA 1.894 63.959 62.100 -0.058 0.000 1.147 433 T CB -0.538 68.302 68.868 -0.046 0.000 0.865 433 T HN 0.304 nan 8.240 nan 0.000 0.426 434 T N 2.911 117.426 114.554 -0.065 0.000 2.597 434 T HA -0.170 4.180 4.350 0.000 0.000 0.267 434 T C 1.897 176.594 174.700 -0.005 0.000 1.053 434 T CA 1.539 63.614 62.100 -0.042 0.000 1.165 434 T CB -0.700 68.147 68.868 -0.035 0.000 0.863 434 T HN 0.154 nan 8.240 nan 0.000 0.427 435 L N 1.555 122.775 121.223 -0.004 0.000 2.017 435 L HA 0.077 4.417 4.340 0.000 0.000 0.208 435 L C 2.668 179.597 176.870 0.098 0.000 1.073 435 L CA 2.053 56.916 54.840 0.039 0.000 0.745 435 L CB -1.257 40.801 42.059 -0.001 0.000 0.894 435 L HN 0.253 nan 8.230 nan 0.000 0.432 436 A N -0.311 122.616 122.820 0.178 0.000 1.917 436 A HA -0.186 4.134 4.320 0.000 0.000 0.219 436 A C 2.459 180.069 177.584 0.042 0.000 1.182 436 A CA 2.249 54.396 52.037 0.184 0.000 0.633 436 A CB -1.276 17.818 19.000 0.158 0.000 0.819 436 A HN 0.637 nan 8.150 nan 0.000 0.448 437 A N -0.387 122.449 122.820 0.027 0.000 1.898 437 A HA 0.219 4.539 4.320 0.000 0.000 0.216 437 A C 2.526 180.122 177.584 0.019 0.000 1.181 437 A CA 1.996 54.040 52.037 0.012 0.000 0.620 437 A CB -1.043 17.957 19.000 -0.000 0.000 0.819 437 A HN 1.072 nan 8.150 nan 0.000 0.442 438 A N -0.093 122.742 122.820 0.025 0.000 1.883 438 A HA -0.090 4.230 4.320 0.000 0.000 0.217 438 A C 2.173 179.780 177.584 0.039 0.000 1.186 438 A CA 1.554 53.617 52.037 0.043 0.000 0.624 438 A CB -0.703 18.329 19.000 0.052 0.000 0.822 438 A HN 0.466 nan 8.150 nan 0.000 0.444 439 L N -1.070 120.145 121.223 -0.014 0.000 2.079 439 L HA -0.193 4.147 4.340 0.000 0.000 0.210 439 L C 2.596 179.482 176.870 0.027 0.000 1.081 439 L CA 1.257 56.049 54.840 -0.079 0.000 0.752 439 L CB -0.530 41.270 42.059 -0.430 0.000 0.896 439 L HN 0.512 nan 8.230 nan 0.000 0.433 440 L N 0.386 121.619 121.223 0.016 0.000 1.976 440 L HA -0.247 4.093 4.340 0.000 0.000 0.209 440 L C 2.477 179.379 176.870 0.054 0.000 1.071 440 L CA 2.104 56.967 54.840 0.040 0.000 0.746 440 L CB -0.633 41.432 42.059 0.010 0.000 0.890 440 L HN 0.250 nan 8.230 nan 0.000 0.432 441 E N -0.791 119.438 120.200 0.049 0.000 2.118 441 E HA -0.293 4.057 4.350 0.000 0.000 0.195 441 E C 2.218 178.860 176.600 0.071 0.000 0.992 441 E CA 1.663 58.097 56.400 0.056 0.000 0.804 441 E CB -0.362 29.378 29.700 0.066 0.000 0.741 441 E HN 0.449 nan 8.360 nan 0.000 0.458 442 L N 0.291 121.575 121.223 0.101 0.000 2.013 442 L HA -0.228 4.112 4.340 0.000 0.000 0.212 442 L C 2.112 179.026 176.870 0.073 0.000 1.073 442 L CA 1.982 56.912 54.840 0.150 0.000 0.753 442 L CB -0.465 41.712 42.059 0.197 0.000 0.890 442 L HN 0.381 nan 8.230 nan 0.000 0.432 443 C N -0.329 118.997 119.300 0.043 0.000 2.551 443 C HA 0.562 5.022 4.460 0.000 0.000 0.277 443 C C 1.239 176.166 174.990 -0.104 0.000 1.349 443 C CA -0.006 58.952 59.018 -0.101 0.000 1.750 443 C CB -1.327 26.509 27.740 0.160 0.000 2.058 443 C HN 0.829 nan 8.230 nan 0.000 0.518 444 G N 0.369 109.173 108.800 0.006 0.000 3.129 444 G HA2 0.366 4.326 3.960 0.000 0.000 0.385 444 G HA3 0.366 4.326 3.960 0.000 0.000 0.385 444 G C -0.075 174.849 174.900 0.041 0.000 1.046 444 G CA -0.001 45.102 45.100 0.004 0.000 0.933 444 G HN 0.832 nan 8.290 nan 0.000 0.424 445 G N 1.046 109.859 108.800 0.023 0.000 3.187 445 G HA2 0.853 4.813 3.960 0.000 0.000 0.175 445 G HA3 0.853 4.813 3.960 0.000 0.000 0.175 445 G C -0.937 173.946 174.900 -0.028 0.000 1.112 445 G CA -0.321 44.775 45.100 -0.006 0.000 0.821 445 G HN 0.598 nan 8.290 nan 0.000 0.636 446 K N -0.669 119.696 120.400 -0.058 0.000 2.532 446 K HA 0.697 5.017 4.320 0.000 0.000 0.265 446 K C -1.252 175.309 176.600 -0.066 0.000 0.948 446 K CA -0.653 55.607 56.287 -0.045 0.000 0.842 446 K CB 2.197 34.678 32.500 -0.031 0.000 1.392 446 K HN 0.732 nan 8.250 nan 0.000 0.436 447 A N 3.401 126.203 122.820 -0.030 0.000 2.280 447 A HA 0.547 4.867 4.320 0.000 0.000 0.320 447 A C -0.266 177.332 177.584 0.024 0.000 1.366 447 A CA -0.622 51.402 52.037 -0.022 0.000 0.938 447 A CB -0.172 18.829 19.000 0.001 0.000 1.157 447 A HN 0.509 nan 8.150 nan 0.000 0.536 448 L N 2.427 123.671 121.223 0.035 0.000 2.334 448 L HA 0.391 4.731 4.340 0.000 0.000 0.277 448 L C 0.386 177.401 176.870 0.242 0.000 1.075 448 L CA -0.770 54.171 54.840 0.169 0.000 0.804 448 L CB 1.054 43.291 42.059 0.297 0.000 1.174 448 L HN 0.691 nan 8.230 nan 0.000 0.438 449 N N 2.298 121.106 118.700 0.180 0.000 2.609 449 N HA 0.149 4.889 4.740 0.000 0.000 0.234 449 N C 0.231 175.806 175.510 0.108 0.000 1.001 449 N CA -0.300 52.831 53.050 0.136 0.000 0.926 449 N CB 1.718 40.254 38.487 0.082 0.000 1.130 449 N HN 0.518 nan 8.380 nan 0.000 0.510 450 V N 0.795 120.765 119.914 0.093 0.000 3.620 450 V HA 0.185 4.305 4.120 0.000 0.000 0.286 450 V C 1.220 177.288 176.094 -0.045 0.000 1.288 450 V CA -0.013 62.281 62.300 -0.010 0.000 1.178 450 V CB -0.496 31.247 31.823 -0.133 0.000 0.986 450 V HN 0.393 nan 8.190 nan 0.000 0.431 451 N N 0.944 119.633 118.700 -0.018 0.000 2.376 451 N HA 0.184 4.924 4.740 0.000 0.000 0.177 451 N C 0.842 176.336 175.510 -0.028 0.000 1.024 451 N CA 0.411 53.439 53.050 -0.037 0.000 0.893 451 N CB -0.106 38.367 38.487 -0.023 0.000 0.980 451 N HN 0.476 nan 8.380 nan 0.000 0.439 452 L N 1.516 122.734 121.223 -0.008 0.000 2.472 452 L HA 0.063 4.403 4.340 0.000 0.000 0.273 452 L C -1.755 175.107 176.870 -0.013 0.000 1.254 452 L CA -1.217 53.621 54.840 -0.003 0.000 0.823 452 L CB -0.530 41.538 42.059 0.015 0.000 1.096 452 L HN -0.104 nan 8.230 nan 0.000 0.521 453 P HA -0.033 nan 4.420 nan 0.000 0.266 453 P C 0.282 177.575 177.300 -0.012 0.000 1.193 453 P CA -0.132 62.961 63.100 -0.012 0.000 0.770 453 P CB 0.432 32.130 31.700 -0.004 0.000 0.836 454 L N 1.356 122.562 121.223 -0.027 0.000 2.275 454 L HA -0.131 4.209 4.340 0.000 0.000 0.215 454 L C 1.740 178.600 176.870 -0.017 0.000 1.119 454 L CA 1.662 56.479 54.840 -0.039 0.000 0.790 454 L CB -1.019 41.006 42.059 -0.056 0.000 0.919 454 L HN 0.375 nan 8.230 nan 0.000 0.443 455 D N 0.766 121.170 120.400 0.005 0.000 2.097 455 D HA -0.178 4.462 4.640 0.000 0.000 0.195 455 D C 2.012 178.364 176.300 0.087 0.000 0.989 455 D CA 1.442 55.461 54.000 0.032 0.000 0.827 455 D CB -0.117 40.703 40.800 0.033 0.000 0.966 455 D HN 0.514 nan 8.370 nan 0.000 0.456 456 R N 0.588 121.156 120.500 0.112 0.000 2.317 456 R HA 0.152 4.492 4.340 0.000 0.000 0.208 456 R C 2.077 178.503 176.300 0.210 0.000 0.914 456 R CA -0.132 56.113 56.100 0.241 0.000 1.060 456 R CB -0.426 29.952 30.300 0.130 0.000 1.015 456 R HN 0.048 nan 8.270 nan 0.000 0.498 457 L N 1.950 123.219 121.223 0.078 0.000 2.189 457 L HA -0.148 4.192 4.340 0.000 0.000 0.214 457 L C 0.790 177.663 176.870 0.006 0.000 1.097 457 L CA 1.803 56.655 54.840 0.020 0.000 0.764 457 L CB -0.418 41.609 42.059 -0.053 0.000 0.900 457 L HN 0.141 nan 8.230 nan 0.000 0.436 458 N N -1.808 116.871 118.700 -0.034 0.000 2.457 458 N HA -0.038 4.702 4.740 0.000 0.000 0.180 458 N C 1.293 176.681 175.510 -0.204 0.000 1.050 458 N CA 0.979 53.937 53.050 -0.153 0.000 0.906 458 N CB -0.147 38.172 38.487 -0.280 0.000 0.968 458 N HN 0.349 nan 8.380 nan 0.000 0.445 459 F N 0.307 120.254 119.950 -0.005 0.000 2.270 459 F HA 0.093 4.620 4.527 0.000 0.000 0.295 459 F C 2.351 178.175 175.800 0.039 0.000 1.087 459 F CA 0.523 58.524 58.000 0.001 0.000 1.365 459 F CB -0.039 38.947 39.000 -0.023 0.000 1.056 459 F HN -0.037 nan 8.300 nan 0.000 0.506 460 E N 1.001 121.338 120.200 0.230 0.000 2.047 460 E HA -0.147 4.203 4.350 0.000 0.000 0.191 460 E C 2.124 178.845 176.600 0.203 0.000 0.987 460 E CA 1.167 57.679 56.400 0.187 0.000 0.799 460 E CB -0.461 29.338 29.700 0.166 0.000 0.752 460 E HN 0.322 nan 8.360 nan 0.000 0.449 461 L N -0.292 121.050 121.223 0.199 0.000 2.189 461 L HA -0.172 4.168 4.340 0.000 0.000 0.214 461 L C 2.372 179.413 176.870 0.285 0.000 1.097 461 L CA 1.202 56.215 54.840 0.288 0.000 0.764 461 L CB -0.741 41.438 42.059 0.200 0.000 0.900 461 L HN 0.319 nan 8.230 nan 0.000 0.436 462 G N -0.673 108.229 108.800 0.170 0.000 2.443 462 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 462 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 462 G C 1.541 176.518 174.900 0.128 0.000 1.131 462 G CA 0.500 45.677 45.100 0.129 0.000 0.775 462 G HN 0.221 nan 8.290 nan 0.000 0.547 463 V N 1.250 121.246 119.914 0.136 0.000 2.867 463 V HA -0.083 4.037 4.120 0.000 0.000 0.260 463 V C 2.960 179.097 176.094 0.071 0.000 1.099 463 V CA 1.545 63.903 62.300 0.097 0.000 1.122 463 V CB -0.427 31.452 31.823 0.094 0.000 0.708 463 V HN 0.444 nan 8.190 nan 0.000 0.490 464 A N -0.691 122.195 122.820 0.109 0.000 2.238 464 A HA 0.221 4.541 4.320 0.000 0.000 0.208 464 A C 0.952 178.527 177.584 -0.016 0.000 1.177 464 A CA -0.009 52.037 52.037 0.016 0.000 0.804 464 A CB -0.462 18.566 19.000 0.047 0.000 0.823 464 A HN 0.494 nan 8.150 nan 0.000 0.482 465 I N 1.262 121.852 120.570 0.034 0.000 2.598 465 I HA 0.001 4.171 4.170 0.000 0.000 0.284 465 I C -0.299 175.810 176.117 -0.015 0.000 1.140 465 I CA 0.113 61.422 61.300 0.015 0.000 1.420 465 I CB 0.187 38.205 38.000 0.030 0.000 1.387 465 I HN 0.231 nan 8.210 nan 0.000 0.553 466 D N 4.855 125.236 120.400 -0.032 0.000 2.737 466 D HA -0.157 4.483 4.640 0.000 0.000 0.238 466 D C -0.400 175.877 176.300 -0.039 0.000 1.157 466 D CA 0.867 54.847 54.000 -0.033 0.000 0.694 466 D CB -0.470 40.320 40.800 -0.017 0.000 1.021 466 D HN 0.439 nan 8.370 nan 0.000 0.420 467 Q N -0.707 119.048 119.800 -0.074 0.000 2.394 467 Q HA 0.312 4.652 4.340 0.000 0.000 0.273 467 Q C 0.729 176.680 176.000 -0.082 0.000 1.089 467 Q CA -0.778 54.985 55.803 -0.066 0.000 0.812 467 Q CB 1.365 30.038 28.738 -0.109 0.000 1.353 467 Q HN 0.144 nan 8.270 nan 0.000 0.438 468 F N 2.194 122.050 119.950 -0.156 0.000 2.113 468 F HA -0.079 4.448 4.527 0.000 0.000 0.297 468 F C 0.346 176.015 175.800 -0.218 0.000 1.103 468 F CA 1.011 58.906 58.000 -0.175 0.000 1.248 468 F CB 0.436 39.337 39.000 -0.165 0.000 0.999 468 F HN 0.507 nan 8.300 nan 0.000 0.475 469 L N -2.503 118.581 121.223 -0.232 0.000 2.568 469 L HA 0.734 5.074 4.340 0.000 0.000 0.257 469 L C -1.237 175.473 176.870 -0.267 0.000 1.024 469 L CA -1.553 53.071 54.840 -0.360 0.000 0.854 469 L CB 1.409 43.278 42.059 -0.316 0.000 1.460 469 L HN -0.330 nan 8.230 nan 0.000 0.409 470 V N 0.065 119.781 119.914 -0.331 0.000 3.074 470 V HA 0.866 4.986 4.120 0.000 0.000 0.314 470 V C -0.868 175.044 176.094 -0.304 0.000 1.117 470 V CA -0.746 61.354 62.300 -0.333 0.000 1.014 470 V CB 2.365 33.906 31.823 -0.470 0.000 1.057 470 V HN 0.654 nan 8.190 nan 0.000 0.438 471 V N 2.310 122.026 119.914 -0.330 0.000 2.524 471 V HA 0.440 4.560 4.120 0.000 0.000 0.297 471 V C -1.269 174.686 176.094 -0.233 0.000 1.035 471 V CA -0.340 61.830 62.300 -0.216 0.000 0.867 471 V CB 1.576 33.341 31.823 -0.097 0.000 1.004 471 V HN 0.680 nan 8.190 nan 0.000 0.426 472 F N 2.918 122.949 119.950 0.136 0.000 2.384 472 F HA 0.402 4.929 4.527 0.000 0.000 0.359 472 F C 0.945 176.779 175.800 0.056 0.000 1.143 472 F CA -0.492 57.570 58.000 0.103 0.000 1.216 472 F CB 0.379 39.450 39.000 0.118 0.000 1.512 472 F HN 0.405 nan 8.300 nan 0.000 0.573 473 E N 2.626 122.927 120.200 0.168 0.000 2.360 473 E HA -0.052 4.298 4.350 0.000 0.000 0.269 473 E C 0.242 176.902 176.600 0.100 0.000 1.022 473 E CA 0.200 56.662 56.400 0.103 0.000 0.887 473 E CB 0.478 30.215 29.700 0.062 0.000 0.990 473 E HN 0.478 nan 8.360 nan 0.000 0.426 474 D N 2.262 122.711 120.400 0.081 0.000 2.810 474 D HA -0.176 4.464 4.640 0.000 0.000 0.224 474 D C -0.840 175.496 176.300 0.061 0.000 1.222 474 D CA 0.330 54.376 54.000 0.075 0.000 0.698 474 D CB -0.568 40.269 40.800 0.061 0.000 0.961 474 D HN 0.060 nan 8.370 nan 0.000 0.403 475 V N 2.538 122.484 119.914 0.054 0.000 2.614 475 V HA 0.075 4.195 4.120 0.000 0.000 0.291 475 V C 1.175 177.200 176.094 -0.115 0.000 1.049 475 V CA 0.126 62.417 62.300 -0.016 0.000 1.038 475 V CB 1.469 33.282 31.823 -0.015 0.000 0.980 475 V HN 0.072 nan 8.190 nan 0.000 0.481 476 K N 2.887 123.144 120.400 -0.238 0.000 2.130 476 K HA 0.637 4.957 4.320 0.000 0.000 0.268 476 K C 0.332 176.507 176.600 -0.709 0.000 0.983 476 K CA -0.144 55.793 56.287 -0.583 0.000 0.893 476 K CB 2.024 34.319 32.500 -0.342 0.000 1.066 476 K HN 0.881 nan 8.250 nan 0.000 0.450 477 G N 0.748 108.747 108.800 -1.336 0.000 3.262 477 G HA2 0.466 4.426 3.960 0.000 0.000 0.229 477 G HA3 0.466 4.426 3.960 0.000 0.000 0.229 477 G C -0.849 173.883 174.900 -0.279 0.000 1.280 477 G CA -0.281 44.460 45.100 -0.599 0.000 0.951 477 G HN 0.466 nan 8.290 nan 0.000 0.589 478 T N -1.167 113.380 114.554 -0.011 0.000 2.940 478 T HA 0.552 4.902 4.350 0.000 0.000 0.288 478 T C 0.642 175.443 174.700 0.168 0.000 1.045 478 T CA 0.527 62.670 62.100 0.072 0.000 1.018 478 T CB 1.302 70.184 68.868 0.023 0.000 1.151 478 T HN 2.020 nan 8.240 nan 0.000 0.529 479 G N -0.184 108.689 108.800 0.121 0.000 2.351 479 G HA2 0.003 3.963 3.960 0.000 0.000 0.297 479 G HA3 0.003 3.963 3.960 0.000 0.000 0.297 479 G C 0.548 175.508 174.900 0.099 0.000 1.054 479 G CA 0.064 45.221 45.100 0.094 0.000 1.123 479 G HN 1.261 nan 8.290 nan 0.000 0.512 480 G N -0.376 108.485 108.800 0.102 0.000 3.342 480 G HA2 0.374 4.334 3.960 0.000 0.000 0.252 480 G HA3 0.374 4.334 3.960 0.000 0.000 0.252 480 G C 1.181 176.069 174.900 -0.020 0.000 1.011 480 G CA 0.998 46.093 45.100 -0.009 0.000 0.869 480 G HN 0.636 nan 8.290 nan 0.000 0.514 481 E N 1.388 121.598 120.200 0.018 0.000 2.204 481 E HA -0.091 4.259 4.350 0.000 0.000 0.195 481 E C 1.675 178.270 176.600 -0.009 0.000 0.990 481 E CA 1.234 57.639 56.400 0.008 0.000 0.821 481 E CB -0.752 28.959 29.700 0.017 0.000 0.750 481 E HN 0.190 nan 8.360 nan 0.000 0.477 482 S N 0.601 116.294 115.700 -0.013 0.000 2.595 482 S HA 0.039 4.509 4.470 0.000 0.000 0.235 482 S C 1.042 175.623 174.600 -0.032 0.000 0.974 482 S CA 0.640 58.829 58.200 -0.018 0.000 0.942 482 S CB -0.072 63.119 63.200 -0.014 0.000 0.766 482 S HN 0.286 nan 8.310 nan 0.000 0.536 483 R N 0.428 120.898 120.500 -0.049 0.000 2.592 483 R HA 0.180 4.520 4.340 0.000 0.000 0.439 483 R C -1.130 175.129 176.300 -0.069 0.000 0.995 483 R CA -0.174 55.887 56.100 -0.066 0.000 1.141 483 R CB 0.440 30.680 30.300 -0.101 0.000 1.495 483 R HN -0.039 nan 8.270 nan 0.000 0.579 484 D N 1.114 121.487 120.400 -0.045 0.000 2.746 484 D HA -0.165 4.475 4.640 0.000 0.000 0.236 484 D C -0.910 175.367 176.300 -0.038 0.000 1.129 484 D CA 1.110 55.090 54.000 -0.032 0.000 0.691 484 D CB -0.931 39.852 40.800 -0.027 0.000 1.077 484 D HN 0.298 nan 8.370 nan 0.000 0.432 485 L N -0.255 120.939 121.223 -0.049 0.000 2.333 485 L HA 0.468 4.808 4.340 0.000 0.000 0.280 485 L C -2.056 174.882 176.870 0.114 0.000 1.004 485 L CA -1.858 52.962 54.840 -0.033 0.000 0.820 485 L CB 1.795 43.662 42.059 -0.320 0.000 1.247 485 L HN -0.316 nan 8.230 nan 0.000 0.416 486 P HA 0.106 nan 4.420 nan 0.000 0.269 486 P C -0.385 177.027 177.300 0.186 0.000 1.209 486 P CA 0.005 63.187 63.100 0.137 0.000 0.776 486 P CB 0.786 32.544 31.700 0.097 0.000 0.876 487 S N 0.518 116.278 115.700 0.099 0.000 2.600 487 S HA 0.610 5.080 4.470 0.000 0.000 0.265 487 S C 0.514 175.089 174.600 -0.041 0.000 1.325 487 S CA 0.393 58.619 58.200 0.045 0.000 1.002 487 S CB 0.429 63.643 63.200 0.024 0.000 0.921 487 S HN 0.708 nan 8.310 nan 0.000 0.554 488 G N -0.085 108.643 108.800 -0.119 0.000 2.623 488 G HA2 0.436 4.396 3.960 0.000 0.000 0.290 488 G HA3 0.436 4.396 3.960 0.000 0.000 0.290 488 G C -0.856 173.958 174.900 -0.144 0.000 1.437 488 G CA -0.507 44.509 45.100 -0.141 0.000 0.798 488 G HN 0.438 nan 8.290 nan 0.000 0.488 489 Q N 0.142 119.870 119.800 -0.120 0.000 2.282 489 Q HA 0.160 4.500 4.340 0.000 0.000 0.206 489 Q C 2.156 178.074 176.000 -0.138 0.000 0.878 489 Q CA 0.615 56.349 55.803 -0.114 0.000 0.944 489 Q CB 0.672 29.357 28.738 -0.088 0.000 1.100 489 Q HN 0.734 nan 8.270 nan 0.000 0.509 490 G N 2.310 111.016 108.800 -0.157 0.000 2.586 490 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 490 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 490 G C 1.404 176.198 174.900 -0.177 0.000 1.216 490 G CA 0.711 45.713 45.100 -0.163 0.000 0.786 490 G HN 0.267 nan 8.290 nan 0.000 0.583 491 I N 1.429 121.897 120.570 -0.170 0.000 2.118 491 I HA -0.183 3.988 4.170 0.000 0.000 0.241 491 I C 2.513 178.552 176.117 -0.131 0.000 1.070 491 I CA 1.101 62.324 61.300 -0.127 0.000 1.327 491 I CB -1.273 36.668 38.000 -0.097 0.000 1.034 491 I HN 0.189 nan 8.210 nan 0.000 0.405 492 N N 1.213 119.837 118.700 -0.126 0.000 2.069 492 N HA -0.197 4.543 4.740 0.000 0.000 0.191 492 N C 1.556 176.973 175.510 -0.155 0.000 1.031 492 N CA 1.286 54.264 53.050 -0.120 0.000 0.852 492 N CB -0.258 38.169 38.487 -0.101 0.000 1.018 492 N HN 0.382 nan 8.380 nan 0.000 0.423 493 N N 1.260 119.856 118.700 -0.173 0.000 2.137 493 N HA -0.127 4.613 4.740 0.000 0.000 0.190 493 N C 1.970 177.306 175.510 -0.290 0.000 1.017 493 N CA 0.585 53.506 53.050 -0.215 0.000 0.859 493 N CB -0.428 37.936 38.487 -0.205 0.000 1.002 493 N HN 0.316 nan 8.380 nan 0.000 0.428 494 L N 0.508 121.550 121.223 -0.302 0.000 2.017 494 L HA -0.173 4.167 4.340 0.000 0.000 0.208 494 L C 1.768 178.455 176.870 -0.304 0.000 1.073 494 L CA 1.234 55.850 54.840 -0.373 0.000 0.745 494 L CB -0.424 41.436 42.059 -0.332 0.000 0.894 494 L HN 0.073 nan 8.230 nan 0.000 0.432 495 D N -0.464 119.804 120.400 -0.221 0.000 2.403 495 D HA -0.158 4.482 4.640 0.000 0.000 0.227 495 D C 1.675 177.866 176.300 -0.182 0.000 0.995 495 D CA 0.607 54.497 54.000 -0.183 0.000 0.928 495 D CB 0.141 40.862 40.800 -0.131 0.000 0.887 495 D HN 0.199 nan 8.370 nan 0.000 0.529 496 N N -0.570 117.998 118.700 -0.220 0.000 2.322 496 N HA 0.077 4.817 4.740 0.000 0.000 0.181 496 N C 0.217 175.555 175.510 -0.285 0.000 1.088 496 N CA 0.175 53.097 53.050 -0.214 0.000 0.885 496 N CB 0.569 38.931 38.487 -0.208 0.000 1.013 496 N HN 0.275 nan 8.380 nan 0.000 0.472 497 L N 1.256 122.249 121.223 -0.384 0.000 3.084 497 L HA 0.331 4.671 4.340 0.000 0.000 0.238 497 L C 1.472 178.185 176.870 -0.262 0.000 1.327 497 L CA -0.173 54.335 54.840 -0.552 0.000 1.094 497 L CB 0.338 41.849 42.059 -0.913 0.000 1.477 497 L HN -0.141 nan 8.230 nan 0.000 0.514 498 R N 0.677 121.083 120.500 -0.157 0.000 2.070 498 R HA -0.159 4.181 4.340 0.000 0.000 0.233 498 R C 1.678 177.976 176.300 -0.003 0.000 1.137 498 R CA 1.893 57.934 56.100 -0.098 0.000 0.945 498 R CB -0.250 29.997 30.300 -0.090 0.000 0.845 498 R HN 0.528 nan 8.270 nan 0.000 0.430 499 D N -0.201 120.232 120.400 0.055 0.000 2.311 499 D HA -0.198 4.442 4.640 0.000 0.000 0.212 499 D C 1.288 177.671 176.300 0.139 0.000 0.972 499 D CA 1.219 55.270 54.000 0.085 0.000 0.887 499 D CB -0.344 40.499 40.800 0.071 0.000 0.915 499 D HN 0.264 nan 8.370 nan 0.000 0.497 500 Y N 0.757 120.997 120.300 -0.100 0.000 2.153 500 Y HA 0.138 4.688 4.550 0.000 0.000 0.289 500 Y C 2.528 178.525 175.900 0.162 0.000 1.119 500 Y CA 0.533 58.578 58.100 -0.091 0.000 1.116 500 Y CB -0.595 37.557 38.460 -0.513 0.000 1.004 500 Y HN -0.077 nan 8.280 nan 0.000 0.501 501 L N -0.556 120.798 121.223 0.218 0.000 2.141 501 L HA -0.196 4.144 4.340 0.000 0.000 0.209 501 L C 1.865 178.867 176.870 0.219 0.000 1.094 501 L CA 1.213 56.153 54.840 0.166 0.000 0.763 501 L CB -0.528 41.405 42.059 -0.210 0.000 0.908 501 L HN 0.151 nan 8.230 nan 0.000 0.437 502 D N 0.611 121.082 120.400 0.119 0.000 2.092 502 D HA -0.125 4.515 4.640 0.000 0.000 0.193 502 D C 1.756 178.125 176.300 0.115 0.000 0.994 502 D CA 1.783 55.837 54.000 0.089 0.000 0.828 502 D CB -0.256 40.570 40.800 0.044 0.000 0.963 502 D HN 0.370 nan 8.370 nan 0.000 0.450 503 G N -0.495 108.378 108.800 0.121 0.000 2.136 503 G HA2 -0.307 3.653 3.960 0.000 0.000 0.242 503 G HA3 -0.307 3.653 3.960 0.000 0.000 0.242 503 G C 1.137 176.062 174.900 0.041 0.000 0.989 503 G CA 1.038 46.192 45.100 0.090 0.000 0.682 503 G HN 0.386 nan 8.290 nan 0.000 0.522 504 S N -1.451 114.268 115.700 0.033 0.000 2.371 504 S HA 0.361 4.831 4.470 0.000 0.000 0.221 504 S C 1.396 175.997 174.600 0.002 0.000 1.036 504 S CA 1.541 59.750 58.200 0.015 0.000 0.965 504 S CB -0.049 63.159 63.200 0.014 0.000 0.845 504 S HN 1.557 nan 8.310 nan 0.000 0.475 505 V N 0.202 120.114 119.914 -0.004 0.000 2.769 505 V HA 0.605 4.725 4.120 0.000 0.000 0.312 505 V C -0.516 175.557 176.094 -0.035 0.000 1.058 505 V CA -1.266 61.023 62.300 -0.018 0.000 0.952 505 V CB 1.398 33.210 31.823 -0.018 0.000 1.019 505 V HN 0.072 nan 8.190 nan 0.000 0.445 506 K N 1.774 122.150 120.400 -0.041 0.000 2.382 506 K HA 0.491 4.811 4.320 0.000 0.000 0.275 506 K C -0.662 175.880 176.600 -0.096 0.000 1.009 506 K CA -0.149 56.104 56.287 -0.057 0.000 0.970 506 K CB 1.440 33.913 32.500 -0.044 0.000 0.934 506 K HN 0.617 nan 8.250 nan 0.000 0.479 507 V N 3.019 122.839 119.914 -0.156 0.000 2.713 507 V HA 0.134 4.254 4.120 0.000 0.000 0.307 507 V C -0.467 175.523 176.094 -0.174 0.000 1.052 507 V CA -0.899 61.236 62.300 -0.274 0.000 0.967 507 V CB 1.768 33.192 31.823 -0.665 0.000 1.019 507 V HN 0.785 nan 8.190 nan 0.000 0.459 508 N N 4.756 123.377 118.700 -0.132 0.000 2.462 508 N HA 0.485 5.225 4.740 0.000 0.000 0.242 508 N C -1.191 174.295 175.510 -0.041 0.000 1.010 508 N CA -0.648 52.364 53.050 -0.064 0.000 0.939 508 N CB 0.760 39.223 38.487 -0.040 0.000 1.127 508 N HN 0.273 nan 8.380 nan 0.000 0.509 509 L N 1.797 123.008 121.223 -0.020 0.000 2.334 509 L HA 0.545 4.885 4.340 0.000 0.000 0.270 509 L C 0.625 177.492 176.870 -0.004 0.000 1.018 509 L CA -0.711 54.139 54.840 0.017 0.000 0.811 509 L CB 1.070 43.174 42.059 0.075 0.000 1.271 509 L HN 0.682 nan 8.230 nan 0.000 0.443 510 E N 0.040 120.224 120.200 -0.027 0.000 2.446 510 E HA 0.618 4.968 4.350 0.000 0.000 0.276 510 E C -0.515 176.062 176.600 -0.038 0.000 0.969 510 E CA -0.765 55.607 56.400 -0.048 0.000 0.800 510 E CB 3.041 32.675 29.700 -0.109 0.000 1.341 510 E HN 0.478 nan 8.360 nan 0.000 0.460 511 K N 0.078 120.481 120.400 0.005 0.000 3.080 511 K HA 0.113 4.433 4.320 0.000 0.000 0.200 511 K C 0.518 177.208 176.600 0.150 0.000 1.741 511 K CA -0.260 56.076 56.287 0.083 0.000 1.386 511 K CB 0.434 32.987 32.500 0.087 0.000 2.059 511 K HN 0.292 nan 8.250 nan 0.000 0.612 512 K N 1.395 121.867 120.400 0.121 0.000 3.165 512 K HA -0.035 4.286 4.320 0.000 0.000 0.270 512 K C -0.774 175.963 176.600 0.229 0.000 1.111 512 K CA 0.297 56.676 56.287 0.154 0.000 1.216 512 K CB -0.388 32.174 32.500 0.103 0.000 1.229 512 K HN 0.381 nan 8.250 nan 0.000 0.435 513 H N -0.846 118.315 119.070 0.152 0.000 2.862 513 H HA -0.194 4.362 4.556 0.000 0.000 0.290 513 H C -1.212 174.148 175.328 0.054 0.000 1.211 513 H CA 1.486 57.616 56.048 0.138 0.000 1.140 513 H CB -1.377 28.471 29.762 0.143 0.000 1.341 513 H HN 0.473 nan 8.280 nan 0.000 0.392 514 L N -2.583 118.708 121.223 0.114 0.000 2.672 514 L HA 0.404 4.744 4.340 0.000 0.000 0.256 514 L C -0.436 176.445 176.870 0.019 0.000 0.946 514 L CA -0.947 53.934 54.840 0.068 0.000 0.889 514 L CB 0.916 43.017 42.059 0.071 0.000 1.441 514 L HN -0.148 nan 8.230 nan 0.000 0.418 515 N N 1.818 120.521 118.700 0.005 0.000 2.394 515 N HA 0.074 4.814 4.740 0.000 0.000 0.288 515 N C 0.638 176.149 175.510 0.002 0.000 1.272 515 N CA 0.091 53.136 53.050 -0.009 0.000 1.004 515 N CB 0.573 39.054 38.487 -0.010 0.000 1.393 515 N HN 0.737 nan 8.380 nan 0.000 0.488 516 K N 1.901 122.304 120.400 0.005 0.000 2.167 516 K HA 0.046 4.366 4.320 0.000 0.000 0.203 516 K C 0.345 176.949 176.600 0.007 0.000 1.052 516 K CA 0.793 57.087 56.287 0.012 0.000 0.956 516 K CB 0.342 32.855 32.500 0.021 0.000 0.735 516 K HN 0.442 nan 8.250 nan 0.000 0.451 517 R N -0.673 119.827 120.500 0.001 0.000 2.644 517 R HA 0.132 4.472 4.340 0.000 0.000 0.257 517 R C -1.806 174.486 176.300 -0.012 0.000 1.082 517 R CA -0.408 55.690 56.100 -0.003 0.000 0.927 517 R CB 1.915 32.215 30.300 0.000 0.000 1.258 517 R HN -0.116 nan 8.270 nan 0.000 0.459 518 T N 4.460 119.002 114.554 -0.019 0.000 2.821 518 T HA 0.306 4.656 4.350 0.000 0.000 0.307 518 T C -0.947 173.734 174.700 -0.032 0.000 1.034 518 T CA -0.472 61.610 62.100 -0.031 0.000 0.953 518 T CB 0.953 69.803 68.868 -0.030 0.000 0.968 518 T HN 0.535 nan 8.240 nan 0.000 0.462 519 Q N 2.582 122.359 119.800 -0.038 0.000 2.605 519 Q HA 0.562 4.902 4.340 0.000 0.000 0.296 519 Q C -1.157 174.820 176.000 -0.039 0.000 1.056 519 Q CA -1.190 54.592 55.803 -0.035 0.000 0.778 519 Q CB 1.245 29.966 28.738 -0.029 0.000 1.497 519 Q HN 0.291 nan 8.270 nan 0.000 0.443 520 I N 2.781 123.330 120.570 -0.035 0.000 2.406 520 I HA 0.110 4.281 4.170 0.000 0.000 0.293 520 I C 0.111 176.231 176.117 0.006 0.000 1.101 520 I CA -0.109 61.179 61.300 -0.020 0.000 1.334 520 I CB -0.881 37.100 38.000 -0.032 0.000 1.421 520 I HN 0.641 nan 8.210 nan 0.000 0.513 521 F N 9.866 129.740 119.950 -0.127 0.000 2.594 521 F HA -0.033 4.494 4.527 0.000 0.000 0.384 521 F C -1.745 174.051 175.800 -0.008 0.000 1.060 521 F CA -0.687 57.273 58.000 -0.067 0.000 1.278 521 F CB -0.069 38.897 39.000 -0.056 0.000 0.977 521 F HN 0.361 nan 8.300 nan 0.000 0.576 522 P HA 0.143 nan 4.420 nan 0.000 0.272 522 P C -2.501 174.556 177.300 -0.405 0.000 1.223 522 P CA -0.789 62.002 63.100 -0.515 0.000 0.784 522 P CB 0.286 31.644 31.700 -0.570 0.000 0.923 523 P HA 0.412 nan 4.420 nan 0.000 0.282 523 P C -0.171 176.575 177.300 -0.923 0.000 1.287 523 P CA 0.059 62.761 63.100 -0.664 0.000 0.792 523 P CB 1.084 32.456 31.700 -0.547 0.000 1.163 524 G N -1.104 106.827 108.800 -1.448 0.000 2.356 524 G HA2 0.443 4.403 3.960 0.000 0.000 0.281 524 G HA3 0.443 4.403 3.960 0.000 0.000 0.281 524 G C -1.681 173.020 174.900 -0.332 0.000 1.246 524 G CA -0.660 43.997 45.100 -0.738 0.000 0.889 524 G HN 0.425 nan 8.290 nan 0.000 0.486 525 I N -0.364 120.218 120.570 0.019 0.000 2.797 525 I HA 0.690 4.860 4.170 0.000 0.000 0.307 525 I C -0.637 175.602 176.117 0.203 0.000 1.033 525 I CA -1.297 60.027 61.300 0.040 0.000 1.071 525 I CB 2.328 40.126 38.000 -0.337 0.000 1.255 525 I HN 0.237 nan 8.210 nan 0.000 0.445 526 V N 1.876 121.832 119.914 0.071 0.000 2.569 526 V HA 0.360 4.480 4.120 0.000 0.000 0.301 526 V C -0.324 175.763 176.094 -0.012 0.000 1.044 526 V CA -0.559 61.819 62.300 0.131 0.000 0.874 526 V CB 1.998 33.907 31.823 0.142 0.000 1.002 526 V HN 0.878 nan 8.190 nan 0.000 0.424 527 T N 3.686 118.274 114.554 0.056 0.000 2.779 527 T HA 0.877 5.227 4.350 0.000 0.000 0.280 527 T C -0.561 174.191 174.700 0.086 0.000 0.987 527 T CA -0.625 61.522 62.100 0.078 0.000 0.966 527 T CB 1.382 70.297 68.868 0.079 0.000 0.933 527 T HN 0.740 nan 8.240 nan 0.000 0.442 528 M N 1.768 121.427 119.600 0.099 0.000 2.664 528 M HA 0.565 5.045 4.480 0.000 0.000 0.279 528 M C -1.525 174.871 176.300 0.160 0.000 1.275 528 M CA -1.039 54.347 55.300 0.144 0.000 0.829 528 M CB 1.870 34.558 32.600 0.147 0.000 1.727 528 M HN 0.375 nan 8.290 nan 0.000 0.459 529 N N 1.019 119.865 118.700 0.243 0.000 2.699 529 N HA 0.228 4.968 4.740 0.000 0.000 0.232 529 N C -1.113 174.341 175.510 -0.094 0.000 1.027 529 N CA -0.498 52.590 53.050 0.064 0.000 0.920 529 N CB 0.618 39.109 38.487 0.008 0.000 1.148 529 N HN 0.786 nan 8.380 nan 0.000 0.509 530 E N 0.773 120.957 120.200 -0.028 0.000 2.170 530 E HA -0.297 4.053 4.350 0.000 0.000 0.214 530 E C -0.717 175.818 176.600 -0.107 0.000 1.344 530 E CA 0.868 57.233 56.400 -0.058 0.000 0.714 530 E CB -0.924 28.723 29.700 -0.089 0.000 1.112 530 E HN 0.573 nan 8.360 nan 0.000 0.350 531 Y N -0.342 119.968 120.300 0.017 0.000 2.344 531 Y HA 0.201 4.751 4.550 0.000 0.000 0.330 531 Y C 1.173 177.084 175.900 0.019 0.000 1.330 531 Y CA -0.406 57.702 58.100 0.014 0.000 1.479 531 Y CB 0.985 39.452 38.460 0.012 0.000 1.428 531 Y HN -0.092 nan 8.280 nan 0.000 0.544 532 S N 0.798 116.630 115.700 0.221 0.000 2.474 532 S HA 0.391 4.861 4.470 0.000 0.000 0.276 532 S C -1.063 173.603 174.600 0.109 0.000 1.227 532 S CA -0.646 57.628 58.200 0.123 0.000 1.050 532 S CB -0.418 62.837 63.200 0.091 0.000 0.939 532 S HN 0.379 nan 8.310 nan 0.000 0.490 533 V N 8.349 128.324 119.914 0.102 0.000 2.394 533 V HA 0.392 4.512 4.120 0.000 0.000 0.282 533 V C -2.007 174.133 176.094 0.077 0.000 1.031 533 V CA -1.772 60.594 62.300 0.109 0.000 0.881 533 V CB 1.059 32.979 31.823 0.161 0.000 0.982 533 V HN 0.751 nan 8.190 nan 0.000 0.451 534 P HA 0.176 nan 4.420 nan 0.000 0.271 534 P C 0.715 178.025 177.300 0.017 0.000 1.218 534 P CA -0.529 62.582 63.100 0.018 0.000 0.780 534 P CB 0.553 32.246 31.700 -0.011 0.000 0.901 535 K N 0.409 120.814 120.400 0.008 0.000 2.209 535 K HA -0.155 4.165 4.320 0.000 0.000 0.204 535 K C 1.238 177.824 176.600 -0.023 0.000 1.048 535 K CA 1.925 58.215 56.287 0.005 0.000 0.940 535 K CB -1.046 31.455 32.500 0.003 0.000 0.729 535 K HN 0.465 nan 8.250 nan 0.000 0.451 536 T N -0.254 114.276 114.554 -0.040 0.000 2.867 536 T HA -0.106 4.244 4.350 0.000 0.000 0.268 536 T C 1.759 176.384 174.700 -0.125 0.000 1.057 536 T CA 0.952 63.010 62.100 -0.070 0.000 1.136 536 T CB -0.163 68.664 68.868 -0.069 0.000 0.874 536 T HN 0.235 nan 8.240 nan 0.000 0.466 537 L N 0.144 121.289 121.223 -0.130 0.000 2.307 537 L HA 0.342 4.682 4.340 0.000 0.000 0.211 537 L C 2.531 179.188 176.870 -0.355 0.000 1.099 537 L CA 1.118 55.803 54.840 -0.257 0.000 0.816 537 L CB -0.496 41.486 42.059 -0.129 0.000 0.952 537 L HN 0.120 nan 8.230 nan 0.000 0.455 538 Q N 0.374 120.137 119.800 -0.062 0.000 2.119 538 Q HA 0.008 4.348 4.340 0.000 0.000 0.201 538 Q C 1.865 177.871 176.000 0.011 0.000 0.972 538 Q CA 1.665 57.530 55.803 0.104 0.000 0.847 538 Q CB -0.303 28.510 28.738 0.125 0.000 0.903 538 Q HN 0.524 nan 8.270 nan 0.000 0.433 539 A N -0.609 122.177 122.820 -0.057 0.000 2.261 539 A HA 0.096 4.416 4.320 0.000 0.000 0.208 539 A C 1.627 179.155 177.584 -0.094 0.000 1.223 539 A CA 0.473 52.484 52.037 -0.042 0.000 0.833 539 A CB -0.202 18.778 19.000 -0.034 0.000 0.830 539 A HN 0.173 nan 8.150 nan 0.000 0.483 540 R N -1.555 118.797 120.500 -0.247 0.000 2.373 540 R HA 0.332 4.672 4.340 0.000 0.000 0.221 540 R C -0.787 175.353 176.300 -0.267 0.000 0.893 540 R CA 0.088 56.000 56.100 -0.314 0.000 1.049 540 R CB -0.005 29.982 30.300 -0.521 0.000 1.119 540 R HN 0.400 nan 8.270 nan 0.000 0.535 541 F N -0.209 119.805 119.950 0.106 0.000 2.361 541 F HA 0.203 4.730 4.527 0.000 0.000 0.364 541 F C 1.282 177.144 175.800 0.102 0.000 1.120 541 F CA -0.662 57.429 58.000 0.151 0.000 1.102 541 F CB 1.717 40.793 39.000 0.127 0.000 1.183 541 F HN -0.271 nan 8.300 nan 0.000 0.476 542 V N 3.501 123.591 119.914 0.293 0.000 2.759 542 V HA -0.102 4.018 4.120 0.000 0.000 0.256 542 V C 0.608 176.719 176.094 0.028 0.000 1.080 542 V CA 1.659 64.052 62.300 0.154 0.000 1.101 542 V CB -0.385 31.548 31.823 0.182 0.000 0.698 542 V HN 0.701 nan 8.190 nan 0.000 0.477 543 K N 0.050 120.423 120.400 -0.044 0.000 2.523 543 K HA 0.441 4.761 4.320 0.000 0.000 0.257 543 K C -1.051 175.445 176.600 -0.173 0.000 0.932 543 K CA -0.638 55.468 56.287 -0.302 0.000 0.812 543 K CB 1.881 33.789 32.500 -0.987 0.000 1.326 543 K HN 0.192 nan 8.250 nan 0.000 0.433 544 Q N 4.492 124.210 119.800 -0.137 0.000 2.337 544 Q HA 0.471 4.811 4.340 0.000 0.000 0.270 544 Q C -1.502 174.471 176.000 -0.045 0.000 1.043 544 Q CA -0.740 55.040 55.803 -0.038 0.000 0.794 544 Q CB 1.491 30.228 28.738 -0.002 0.000 1.281 544 Q HN 0.622 nan 8.270 nan 0.000 0.446 545 I N 3.556 124.169 120.570 0.072 0.000 2.410 545 I HA 0.270 4.440 4.170 0.000 0.000 0.286 545 I C -0.963 175.134 176.117 -0.035 0.000 1.009 545 I CA -0.818 60.441 61.300 -0.069 0.000 1.111 545 I CB 1.746 39.643 38.000 -0.172 0.000 1.262 545 I HN 0.512 nan 8.210 nan 0.000 0.443 546 D N 7.235 127.564 120.400 -0.118 0.000 2.347 546 D HA 0.276 4.916 4.640 0.000 0.000 0.235 546 D C -0.419 175.811 176.300 -0.115 0.000 1.149 546 D CA 0.062 54.046 54.000 -0.027 0.000 0.850 546 D CB 0.946 41.727 40.800 -0.033 0.000 1.061 546 D HN 0.083 nan 8.370 nan 0.000 0.487 547 F N 1.604 121.512 119.950 -0.070 0.000 2.371 547 F HA 0.387 4.914 4.527 0.000 0.000 0.329 547 F C 1.245 176.999 175.800 -0.078 0.000 1.107 547 F CA -0.345 57.598 58.000 -0.095 0.000 1.137 547 F CB 1.043 39.981 39.000 -0.104 0.000 1.214 547 F HN -0.082 nan 8.300 nan 0.000 0.536 548 R N 1.561 122.105 120.500 0.074 0.000 2.621 548 R HA 0.396 4.736 4.340 0.000 0.000 0.284 548 R C -2.804 173.480 176.300 -0.026 0.000 0.998 548 R CA -2.029 54.076 56.100 0.008 0.000 0.895 548 R CB 1.759 32.039 30.300 -0.034 0.000 1.195 548 R HN 0.264 nan 8.270 nan 0.000 0.450 549 P HA 0.032 nan 4.420 nan 0.000 0.265 549 P C -1.170 176.040 177.300 -0.151 0.000 1.222 549 P CA 0.123 63.173 63.100 -0.083 0.000 0.767 549 P CB 0.465 32.126 31.700 -0.065 0.000 0.801 550 K N 3.445 123.690 120.400 -0.258 0.000 2.389 550 K HA 0.085 4.405 4.320 0.000 0.000 0.261 550 K C 1.007 177.276 176.600 -0.551 0.000 1.014 550 K CA -0.551 55.461 56.287 -0.458 0.000 0.920 550 K CB 1.262 33.310 32.500 -0.754 0.000 1.149 550 K HN 0.467 nan 8.250 nan 0.000 0.444 551 D N 3.297 123.471 120.400 -0.378 0.000 2.204 551 D HA -0.342 4.298 4.640 0.000 0.000 0.189 551 D C 1.637 177.640 176.300 -0.495 0.000 1.006 551 D CA 2.195 55.949 54.000 -0.410 0.000 0.855 551 D CB -0.683 40.014 40.800 -0.173 0.000 0.946 551 D HN 0.709 nan 8.370 nan 0.000 0.448 552 Y N 0.668 120.860 120.300 -0.180 0.000 2.165 552 Y HA -0.074 4.476 4.550 0.000 0.000 0.286 552 Y C 2.774 178.632 175.900 -0.070 0.000 1.155 552 Y CA 0.580 58.625 58.100 -0.093 0.000 1.164 552 Y CB -1.083 37.325 38.460 -0.086 0.000 0.978 552 Y HN -0.065 nan 8.280 nan 0.000 0.513 553 L N 0.620 121.518 121.223 -0.542 0.000 2.042 553 L HA -0.226 4.114 4.340 0.000 0.000 0.210 553 L C 2.874 179.829 176.870 0.142 0.000 1.076 553 L CA 2.171 56.875 54.840 -0.227 0.000 0.749 553 L CB -0.546 41.222 42.059 -0.485 0.000 0.893 553 L HN 0.330 nan 8.230 nan 0.000 0.432 554 K N -0.813 119.537 120.400 -0.083 0.000 1.984 554 K HA -0.210 4.111 4.320 0.000 0.000 0.209 554 K C 2.256 178.872 176.600 0.027 0.000 1.046 554 K CA 1.456 57.710 56.287 -0.054 0.000 0.934 554 K CB -0.154 32.219 32.500 -0.211 0.000 0.717 554 K HN 0.286 nan 8.250 nan 0.000 0.438 555 H N 0.428 119.532 119.070 0.056 0.000 2.390 555 H HA -0.166 4.390 4.556 0.000 0.000 0.298 555 H C 2.414 177.793 175.328 0.085 0.000 1.106 555 H CA 1.299 57.382 56.048 0.059 0.000 1.297 555 H CB -1.049 28.747 29.762 0.056 0.000 1.375 555 H HN 0.431 nan 8.280 nan 0.000 0.509 556 C N 0.399 119.845 119.300 0.243 0.000 2.419 556 C HA -0.075 4.385 4.460 0.000 0.000 0.281 556 C C 2.611 177.704 174.990 0.172 0.000 1.336 556 C CA 0.340 59.498 59.018 0.235 0.000 1.770 556 C CB -1.408 26.526 27.740 0.323 0.000 1.929 556 C HN 0.313 nan 8.230 nan 0.000 0.509 557 L N 0.664 121.965 121.223 0.130 0.000 2.249 557 L HA 0.144 4.484 4.340 0.000 0.000 0.207 557 L C 2.381 179.242 176.870 -0.015 0.000 1.090 557 L CA 1.600 56.415 54.840 -0.042 0.000 0.802 557 L CB -0.701 41.290 42.059 -0.113 0.000 0.947 557 L HN 0.346 nan 8.230 nan 0.000 0.453 558 E N -0.659 119.576 120.200 0.058 0.000 2.526 558 E HA -0.083 4.267 4.350 0.000 0.000 0.198 558 E C 1.278 177.914 176.600 0.060 0.000 1.091 558 E CA 0.225 56.661 56.400 0.059 0.000 0.880 558 E CB 0.135 29.900 29.700 0.108 0.000 0.873 558 E HN 0.449 nan 8.360 nan 0.000 0.527 559 R N -1.040 119.503 120.500 0.071 0.000 2.568 559 R HA 0.171 4.511 4.340 0.000 0.000 0.254 559 R C 0.478 176.854 176.300 0.126 0.000 0.925 559 R CA 0.092 56.246 56.100 0.089 0.000 1.025 559 R CB 0.985 31.343 30.300 0.097 0.000 1.428 559 R HN -0.156 nan 8.270 nan 0.000 0.573 560 S N 1.616 117.370 115.700 0.091 0.000 2.312 560 S HA 0.152 4.622 4.470 0.000 0.000 0.211 560 S C 0.529 175.043 174.600 -0.143 0.000 1.315 560 S CA -0.343 57.924 58.200 0.111 0.000 1.267 560 S CB 0.729 63.933 63.200 0.007 0.000 1.072 560 S HN 0.209 nan 8.310 nan 0.000 0.490 561 E N 1.253 121.459 120.200 0.010 0.000 2.097 561 E HA -0.246 4.104 4.350 0.000 0.000 0.196 561 E C 1.547 178.070 176.600 -0.129 0.000 1.000 561 E CA 1.605 57.967 56.400 -0.063 0.000 0.804 561 E CB -0.515 29.198 29.700 0.021 0.000 0.740 561 E HN 0.851 nan 8.360 nan 0.000 0.454 562 F N 1.028 120.933 119.950 -0.076 0.000 2.184 562 F HA -0.207 4.320 4.527 0.000 0.000 0.301 562 F C 1.917 177.628 175.800 -0.148 0.000 1.076 562 F CA 0.963 58.913 58.000 -0.082 0.000 1.295 562 F CB -0.573 38.400 39.000 -0.045 0.000 1.026 562 F HN -0.104 nan 8.300 nan 0.000 0.494 563 L N 0.030 120.511 121.223 -1.237 0.000 2.079 563 L HA -0.187 4.153 4.340 0.000 0.000 0.210 563 L C 2.505 179.020 176.870 -0.592 0.000 1.081 563 L CA 1.243 55.480 54.840 -1.004 0.000 0.752 563 L CB -0.508 40.913 42.059 -1.062 0.000 0.896 563 L HN 0.350 nan 8.230 nan 0.000 0.433 564 L N -1.135 119.817 121.223 -0.452 0.000 2.221 564 L HA -0.052 4.288 4.340 0.000 0.000 0.202 564 L C 2.112 178.863 176.870 -0.199 0.000 1.074 564 L CA 0.481 55.131 54.840 -0.316 0.000 0.795 564 L CB -0.232 41.664 42.059 -0.272 0.000 0.960 564 L HN 0.164 nan 8.230 nan 0.000 0.458 565 E N 0.806 120.919 120.200 -0.144 0.000 2.510 565 E HA -0.166 4.184 4.350 0.000 0.000 0.202 565 E C 0.654 177.225 176.600 -0.049 0.000 1.072 565 E CA 0.598 56.959 56.400 -0.065 0.000 0.883 565 E CB 0.032 29.724 29.700 -0.013 0.000 0.818 565 E HN 0.457 nan 8.360 nan 0.000 0.548 566 K N -0.060 120.278 120.400 -0.103 0.000 2.553 566 K HA 0.188 4.508 4.320 0.000 0.000 0.205 566 K C -0.398 176.121 176.600 -0.134 0.000 1.168 566 K CA -0.328 55.918 56.287 -0.069 0.000 1.043 566 K CB 0.983 33.465 32.500 -0.029 0.000 0.967 566 K HN -0.079 nan 8.250 nan 0.000 0.585 567 R N 1.154 121.546 120.500 -0.181 0.000 3.188 567 R HA -0.187 4.153 4.340 0.000 0.000 0.247 567 R C 0.518 176.649 176.300 -0.282 0.000 0.918 567 R CA 0.260 56.249 56.100 -0.186 0.000 0.629 567 R CB -2.069 28.181 30.300 -0.082 0.000 1.087 567 R HN 0.322 nan 8.270 nan 0.000 0.462 568 I N -0.149 120.139 120.570 -0.469 0.000 2.900 568 I HA -0.101 4.069 4.170 0.000 0.000 0.251 568 I C 2.288 178.147 176.117 -0.430 0.000 1.102 568 I CA 0.618 61.480 61.300 -0.730 0.000 1.457 568 I CB -0.156 37.216 38.000 -1.048 0.000 1.285 568 I HN 0.338 nan 8.210 nan 0.000 0.459 569 I N 0.444 120.765 120.570 -0.415 0.000 2.800 569 I HA -0.263 3.907 4.170 0.000 0.000 0.266 569 I C 2.106 178.132 176.117 -0.151 0.000 1.249 569 I CA 1.557 62.690 61.300 -0.278 0.000 1.458 569 I CB -0.584 37.096 38.000 -0.533 0.000 1.093 569 I HN 0.454 nan 8.210 nan 0.000 0.466 570 Q N 1.248 120.948 119.800 -0.166 0.000 2.280 570 Q HA 0.213 4.553 4.340 0.000 0.000 0.228 570 Q C 1.121 177.105 176.000 -0.027 0.000 0.857 570 Q CA -0.041 55.712 55.803 -0.083 0.000 0.939 570 Q CB 0.081 28.757 28.738 -0.103 0.000 1.114 570 Q HN 0.457 nan 8.270 nan 0.000 0.514 571 S N -0.598 115.084 115.700 -0.030 0.000 2.584 571 S HA 0.316 4.786 4.470 0.000 0.000 0.270 571 S C 1.049 175.736 174.600 0.145 0.000 1.346 571 S CA 0.229 58.483 58.200 0.089 0.000 1.018 571 S CB 1.103 64.424 63.200 0.203 0.000 0.899 571 S HN 0.451 nan 8.310 nan 0.000 0.542 572 G N 2.293 111.193 108.800 0.168 0.000 2.744 572 G HA2 0.068 4.028 3.960 0.000 0.000 0.211 572 G HA3 0.068 4.028 3.960 0.000 0.000 0.211 572 G C 1.185 176.201 174.900 0.194 0.000 1.146 572 G CA -0.014 45.179 45.100 0.155 0.000 0.787 572 G HN 0.645 nan 8.290 nan 0.000 0.534 573 I N 1.939 122.668 120.570 0.264 0.000 2.315 573 I HA -0.046 4.124 4.170 0.000 0.000 0.248 573 I C 3.134 179.440 176.117 0.316 0.000 1.117 573 I CA 1.020 62.458 61.300 0.231 0.000 1.404 573 I CB -1.079 37.002 38.000 0.134 0.000 1.071 573 I HN 0.230 nan 8.210 nan 0.000 0.419 574 A N 1.038 124.143 122.820 0.476 0.000 1.883 574 A HA -0.193 4.127 4.320 0.000 0.000 0.217 574 A C 2.393 180.121 177.584 0.239 0.000 1.186 574 A CA 1.448 53.717 52.037 0.386 0.000 0.624 574 A CB -0.932 18.224 19.000 0.261 0.000 0.822 574 A HN 0.396 nan 8.150 nan 0.000 0.444 575 L N -1.122 120.219 121.223 0.197 0.000 2.131 575 L HA -0.170 4.170 4.340 0.000 0.000 0.210 575 L C 2.542 179.502 176.870 0.150 0.000 1.092 575 L CA 1.079 56.020 54.840 0.167 0.000 0.759 575 L CB -0.454 41.694 42.059 0.147 0.000 0.903 575 L HN 0.486 nan 8.230 nan 0.000 0.435 576 L N -0.277 121.015 121.223 0.115 0.000 2.093 576 L HA -0.170 4.170 4.340 0.000 0.000 0.208 576 L C 2.234 179.122 176.870 0.030 0.000 1.085 576 L CA 1.628 56.471 54.840 0.005 0.000 0.755 576 L CB -0.367 41.654 42.059 -0.063 0.000 0.904 576 L HN 0.110 nan 8.230 nan 0.000 0.435 577 L N -1.346 119.921 121.223 0.074 0.000 2.093 577 L HA -0.219 4.121 4.340 0.000 0.000 0.208 577 L C 2.594 179.579 176.870 0.193 0.000 1.085 577 L CA 1.694 56.587 54.840 0.088 0.000 0.755 577 L CB -0.422 41.690 42.059 0.089 0.000 0.904 577 L HN 0.412 nan 8.230 nan 0.000 0.435 578 M N -0.098 119.641 119.600 0.232 0.000 2.067 578 M HA -0.247 4.233 4.480 0.000 0.000 0.260 578 M C 2.270 178.835 176.300 0.442 0.000 1.069 578 M CA 1.923 57.444 55.300 0.368 0.000 1.117 578 M CB -0.060 32.729 32.600 0.315 0.000 1.334 578 M HN 0.131 nan 8.290 nan 0.000 0.407 579 L N 0.121 121.526 121.223 0.304 0.000 1.989 579 L HA -0.267 4.073 4.340 0.000 0.000 0.211 579 L C 2.437 179.551 176.870 0.406 0.000 1.071 579 L CA 0.969 56.003 54.840 0.324 0.000 0.749 579 L CB -0.914 41.269 42.059 0.207 0.000 0.890 579 L HN 0.373 nan 8.230 nan 0.000 0.431 580 I N -0.809 119.951 120.570 0.315 0.000 2.248 580 I HA -0.369 3.801 4.170 0.000 0.000 0.248 580 I C 2.269 178.538 176.117 0.254 0.000 1.107 580 I CA 1.804 63.238 61.300 0.222 0.000 1.373 580 I CB -1.098 36.982 38.000 0.132 0.000 1.055 580 I HN 0.603 nan 8.210 nan 0.000 0.418 581 W N 0.678 122.023 121.300 0.075 0.000 2.413 581 W HA -0.262 4.398 4.660 0.000 0.000 0.315 581 W C 2.523 178.987 176.519 -0.092 0.000 1.186 581 W CA 1.330 58.635 57.345 -0.066 0.000 1.326 581 W CB -0.425 28.924 29.460 -0.184 0.000 1.153 581 W HN 0.042 nan 8.180 nan 0.000 0.489 582 Y N 0.647 121.031 120.300 0.140 0.000 2.159 582 Y HA 0.036 4.586 4.550 0.000 0.000 0.285 582 Y C 1.507 177.425 175.900 0.030 0.000 1.106 582 Y CA 1.037 59.149 58.100 0.019 0.000 1.095 582 Y CB -1.270 37.288 38.460 0.162 0.000 1.015 582 Y HN -0.439 nan 8.280 nan 0.000 0.491 583 R N 2.343 123.037 120.500 0.323 0.000 2.503 583 R HA -0.086 4.254 4.340 0.000 0.000 0.271 583 R C -2.463 173.968 176.300 0.219 0.000 0.960 583 R CA -0.495 55.751 56.100 0.242 0.000 1.104 583 R CB -1.191 29.312 30.300 0.339 0.000 0.879 583 R HN 0.204 nan 8.270 nan 0.000 0.420 584 P HA 0.078 nan 4.420 nan 0.000 0.277 584 P C -0.143 177.254 177.300 0.162 0.000 1.240 584 P CA -0.404 62.758 63.100 0.103 0.000 0.798 584 P CB 0.672 32.403 31.700 0.052 0.000 0.979 585 V N 1.697 121.629 119.914 0.030 0.000 1.935 585 V HA 0.201 4.321 4.120 0.000 0.000 0.262 585 V C 1.396 177.542 176.094 0.087 0.000 1.726 585 V CA 1.354 63.637 62.300 -0.028 0.000 1.656 585 V CB -1.467 30.305 31.823 -0.085 0.000 1.532 585 V HN 0.858 nan 8.190 nan 0.000 0.509 586 A N 1.021 123.973 122.820 0.219 0.000 2.442 586 A HA 0.182 4.502 4.320 0.000 0.000 0.158 586 A C 1.445 179.169 177.584 0.233 0.000 1.759 586 A CA -0.134 52.011 52.037 0.180 0.000 1.304 586 A CB 0.217 19.281 19.000 0.106 0.000 1.570 586 A HN 0.451 nan 8.150 nan 0.000 0.440 587 E N -0.518 119.860 120.200 0.296 0.000 2.481 587 E HA 0.125 4.475 4.350 0.000 0.000 0.195 587 E C -0.264 176.465 176.600 0.214 0.000 1.047 587 E CA 0.189 56.700 56.400 0.185 0.000 0.867 587 E CB 0.057 29.703 29.700 -0.089 0.000 0.858 587 E HN 0.602 nan 8.360 nan 0.000 0.513 588 F N 0.784 120.824 119.950 0.150 0.000 2.272 588 F HA 0.435 4.962 4.527 0.000 0.000 0.316 588 F C 0.693 176.580 175.800 0.145 0.000 1.068 588 F CA -1.201 56.901 58.000 0.169 0.000 1.114 588 F CB 0.162 39.236 39.000 0.122 0.000 1.611 588 F HN -0.281 nan 8.300 nan 0.000 0.519 589 A N -0.010 123.032 122.820 0.371 0.000 2.274 589 A HA 0.328 4.648 4.320 0.000 0.000 0.309 589 A C 0.749 178.440 177.584 0.177 0.000 1.226 589 A CA -0.496 51.675 52.037 0.223 0.000 0.853 589 A CB 0.492 19.604 19.000 0.187 0.000 1.146 589 A HN 0.856 nan 8.150 nan 0.000 0.518 590 Q N 1.619 121.497 119.800 0.131 0.000 2.066 590 Q HA -0.335 4.005 4.340 0.000 0.000 0.216 590 Q C 2.248 178.299 176.000 0.084 0.000 1.035 590 Q CA 2.874 58.734 55.803 0.095 0.000 0.897 590 Q CB -0.533 28.249 28.738 0.072 0.000 1.010 590 Q HN 1.049 nan 8.270 nan 0.000 0.416 591 S N 0.026 115.775 115.700 0.082 0.000 2.420 591 S HA -0.168 4.302 4.470 0.000 0.000 0.237 591 S C 1.726 176.376 174.600 0.083 0.000 1.023 591 S CA 1.387 59.630 58.200 0.073 0.000 0.991 591 S CB -0.241 63.000 63.200 0.068 0.000 0.792 591 S HN 0.443 nan 8.310 nan 0.000 0.488 592 I N 0.207 120.844 120.570 0.111 0.000 3.941 592 I HA 0.063 4.233 4.170 0.000 0.000 0.321 592 I C 2.272 178.428 176.117 0.064 0.000 1.284 592 I CA 0.038 61.407 61.300 0.116 0.000 1.226 592 I CB -0.013 38.102 38.000 0.193 0.000 1.045 592 I HN 0.247 nan 8.210 nan 0.000 0.420 593 Q N 0.622 120.454 119.800 0.054 0.000 2.029 593 Q HA -0.277 4.063 4.340 0.000 0.000 0.209 593 Q C 2.359 178.336 176.000 -0.037 0.000 0.999 593 Q CA 3.072 58.866 55.803 -0.015 0.000 0.857 593 Q CB -0.208 28.543 28.738 0.021 0.000 0.926 593 Q HN 0.663 nan 8.270 nan 0.000 0.415 594 S N 0.428 116.129 115.700 0.001 0.000 2.368 594 S HA -0.302 4.168 4.470 0.000 0.000 0.226 594 S C 1.872 176.479 174.600 0.011 0.000 1.044 594 S CA 1.603 59.804 58.200 0.002 0.000 1.062 594 S CB -0.480 62.730 63.200 0.016 0.000 0.931 594 S HN 0.315 nan 8.310 nan 0.000 0.440 595 R N 0.342 120.867 120.500 0.041 0.000 2.148 595 R HA 0.042 4.382 4.340 0.000 0.000 0.227 595 R C 2.093 178.465 176.300 0.120 0.000 1.103 595 R CA 1.202 57.364 56.100 0.102 0.000 0.983 595 R CB -0.260 30.118 30.300 0.129 0.000 0.874 595 R HN 0.423 nan 8.270 nan 0.000 0.451 596 I N 0.276 120.837 120.570 -0.016 0.000 2.202 596 I HA -0.212 3.958 4.170 0.000 0.000 0.242 596 I C 2.277 178.353 176.117 -0.068 0.000 1.091 596 I CA 1.102 62.314 61.300 -0.146 0.000 1.368 596 I CB -0.965 36.718 38.000 -0.527 0.000 1.058 596 I HN 0.025 nan 8.210 nan 0.000 0.410 597 V N 0.895 120.765 119.914 -0.073 0.000 2.261 597 V HA -0.281 3.839 4.120 0.000 0.000 0.246 597 V C 2.561 178.641 176.094 -0.024 0.000 1.047 597 V CA 2.000 64.267 62.300 -0.055 0.000 1.015 597 V CB -0.851 30.939 31.823 -0.055 0.000 0.642 597 V HN 0.458 nan 8.190 nan 0.000 0.446 598 E N -1.051 119.137 120.200 -0.019 0.000 2.147 598 E HA -0.307 4.043 4.350 0.000 0.000 0.199 598 E C 1.882 178.394 176.600 -0.147 0.000 1.005 598 E CA 2.211 58.561 56.400 -0.082 0.000 0.810 598 E CB -0.185 29.475 29.700 -0.066 0.000 0.736 598 E HN 0.762 nan 8.360 nan 0.000 0.460 599 W N 0.182 121.458 121.300 -0.041 0.000 3.197 599 W HA 0.158 4.818 4.660 0.000 0.000 0.274 599 W C 2.133 178.651 176.519 -0.001 0.000 1.297 599 W CA -0.008 57.327 57.345 -0.017 0.000 1.662 599 W CB 0.512 29.961 29.460 -0.018 0.000 1.106 599 W HN -0.021 nan 8.180 nan 0.000 0.663 600 K N -0.038 120.437 120.400 0.126 0.000 2.166 600 K HA -0.039 4.281 4.320 0.000 0.000 0.201 600 K C 1.547 178.167 176.600 0.034 0.000 1.052 600 K CA 0.984 57.315 56.287 0.074 0.000 0.969 600 K CB 0.096 32.581 32.500 -0.024 0.000 0.761 600 K HN 0.095 nan 8.250 nan 0.000 0.459 601 E N 0.616 120.805 120.200 -0.019 0.000 2.028 601 E HA -0.143 4.207 4.350 0.000 0.000 0.191 601 E C 2.090 178.661 176.600 -0.048 0.000 0.988 601 E CA 0.748 57.121 56.400 -0.045 0.000 0.799 601 E CB 0.062 29.719 29.700 -0.072 0.000 0.755 601 E HN 0.056 nan 8.360 nan 0.000 0.447 602 R N 1.009 121.441 120.500 -0.114 0.000 2.127 602 R HA -0.151 4.189 4.340 0.000 0.000 0.238 602 R C 2.078 178.348 176.300 -0.051 0.000 1.134 602 R CA 0.934 56.933 56.100 -0.169 0.000 0.975 602 R CB -0.359 29.696 30.300 -0.407 0.000 0.865 602 R HN 0.186 nan 8.270 nan 0.000 0.447 603 L N 1.175 122.453 121.223 0.092 0.000 2.395 603 L HA -0.048 4.292 4.340 0.000 0.000 0.218 603 L C 1.943 179.056 176.870 0.406 0.000 1.130 603 L CA 1.516 56.542 54.840 0.310 0.000 0.826 603 L CB -0.357 41.972 42.059 0.450 0.000 0.941 603 L HN 0.146 nan 8.230 nan 0.000 0.451 604 D N -0.537 119.990 120.400 0.211 0.000 2.144 604 D HA -0.211 4.430 4.640 0.000 0.000 0.207 604 D C 1.965 178.322 176.300 0.095 0.000 0.970 604 D CA 0.721 54.820 54.000 0.164 0.000 0.853 604 D CB 0.270 41.084 40.800 0.022 0.000 1.007 604 D HN 0.257 nan 8.370 nan 0.000 0.469 605 K N 0.352 120.757 120.400 0.008 0.000 2.360 605 K HA -0.125 4.195 4.320 0.000 0.000 0.201 605 K C 1.761 178.293 176.600 -0.114 0.000 1.046 605 K CA 0.856 57.115 56.287 -0.048 0.000 0.945 605 K CB 0.253 32.710 32.500 -0.072 0.000 0.750 605 K HN -0.015 nan 8.250 nan 0.000 0.464 606 E N -0.374 119.731 120.200 -0.157 0.000 2.122 606 E HA 0.030 4.381 4.350 0.000 0.000 0.190 606 E C -0.202 175.875 176.600 -0.872 0.000 0.977 606 E CA 0.771 56.851 56.400 -0.535 0.000 0.820 606 E CB 0.240 29.592 29.700 -0.580 0.000 0.770 606 E HN 0.115 nan 8.360 nan 0.000 0.462 607 F N -0.627 119.384 119.950 0.101 0.000 2.613 607 F HA 0.304 4.831 4.527 0.000 0.000 0.314 607 F C 0.119 176.042 175.800 0.204 0.000 1.075 607 F CA -1.216 56.862 58.000 0.129 0.000 0.945 607 F CB 1.541 40.584 39.000 0.070 0.000 1.310 607 F HN -0.346 nan 8.300 nan 0.000 0.467 608 S N 1.318 117.238 115.700 0.368 0.000 2.501 608 S HA 0.518 4.988 4.470 0.000 0.000 0.301 608 S C 0.655 175.449 174.600 0.323 0.000 1.096 608 S CA -0.870 57.488 58.200 0.264 0.000 1.063 608 S CB 1.215 64.508 63.200 0.156 0.000 1.042 608 S HN 0.709 nan 8.310 nan 0.000 0.494 609 L N 1.818 123.194 121.223 0.254 0.000 2.197 609 L HA -0.179 4.161 4.340 0.000 0.000 0.215 609 L C 2.783 179.798 176.870 0.241 0.000 1.095 609 L CA 1.679 56.679 54.840 0.267 0.000 0.764 609 L CB -1.412 40.718 42.059 0.119 0.000 0.897 609 L HN 0.927 nan 8.230 nan 0.000 0.436 610 S N -0.662 115.139 115.700 0.168 0.000 2.371 610 S HA -0.090 4.380 4.470 0.000 0.000 0.224 610 S C 1.953 176.630 174.600 0.128 0.000 1.029 610 S CA 0.884 59.153 58.200 0.115 0.000 0.978 610 S CB -0.707 62.537 63.200 0.073 0.000 0.833 610 S HN 0.177 nan 8.310 nan 0.000 0.466 611 V N 1.160 121.182 119.914 0.179 0.000 2.237 611 V HA -0.162 3.958 4.120 0.000 0.000 0.245 611 V C 2.270 178.467 176.094 0.172 0.000 1.046 611 V CA 2.081 64.490 62.300 0.181 0.000 1.007 611 V CB -1.081 30.894 31.823 0.253 0.000 0.638 611 V HN 0.556 nan 8.190 nan 0.000 0.445 612 Y N 0.816 121.178 120.300 0.102 0.000 2.114 612 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 612 Y C 2.742 178.680 175.900 0.064 0.000 1.165 612 Y CA 2.363 60.472 58.100 0.016 0.000 1.148 612 Y CB -0.487 38.010 38.460 0.062 0.000 0.972 612 Y HN 0.290 nan 8.280 nan 0.000 0.504 613 Q N -0.085 119.727 119.800 0.020 0.000 2.061 613 Q HA -0.299 4.041 4.340 0.000 0.000 0.204 613 Q C 2.299 178.275 176.000 -0.041 0.000 0.984 613 Q CA 2.167 57.940 55.803 -0.050 0.000 0.846 613 Q CB -0.198 28.573 28.738 0.056 0.000 0.902 613 Q HN 0.348 nan 8.270 nan 0.000 0.421 614 K N 0.393 120.800 120.400 0.012 0.000 2.032 614 K HA -0.168 4.153 4.320 0.000 0.000 0.209 614 K C 1.931 178.587 176.600 0.093 0.000 1.048 614 K CA 1.927 58.250 56.287 0.060 0.000 0.927 614 K CB -0.273 32.261 32.500 0.056 0.000 0.712 614 K HN 0.227 nan 8.250 nan 0.000 0.441 615 M N 0.583 120.185 119.600 0.004 0.000 2.110 615 M HA -0.278 4.202 4.480 0.000 0.000 0.257 615 M C 2.118 178.402 176.300 -0.027 0.000 1.071 615 M CA 2.153 57.447 55.300 -0.009 0.000 1.096 615 M CB -0.542 32.008 32.600 -0.082 0.000 1.300 615 M HN 0.094 nan 8.290 nan 0.000 0.411 616 K N -0.484 119.823 120.400 -0.154 0.000 2.152 616 K HA -0.194 4.126 4.320 0.000 0.000 0.206 616 K C 1.835 178.420 176.600 -0.025 0.000 1.048 616 K CA 1.512 57.728 56.287 -0.119 0.000 0.933 616 K CB -0.468 31.915 32.500 -0.195 0.000 0.721 616 K HN 0.209 nan 8.250 nan 0.000 0.447 617 F N 3.212 123.106 119.950 -0.094 0.000 2.046 617 F HA -0.227 4.300 4.527 0.000 0.000 0.297 617 F C 1.822 177.598 175.800 -0.040 0.000 1.123 617 F CA 1.581 59.542 58.000 -0.066 0.000 1.199 617 F CB -0.451 38.522 39.000 -0.046 0.000 0.972 617 F HN 0.021 nan 8.300 nan 0.000 0.474 618 N N 0.567 119.282 118.700 0.026 0.000 2.184 618 N HA -0.186 4.554 4.740 0.000 0.000 0.190 618 N C 2.011 177.476 175.510 -0.075 0.000 1.011 618 N CA 1.714 54.742 53.050 -0.036 0.000 0.867 618 N CB -0.780 37.772 38.487 0.109 0.000 0.993 618 N HN 0.294 nan 8.380 nan 0.000 0.433 619 V N 1.425 121.312 119.914 -0.044 0.000 2.283 619 V HA -0.132 3.988 4.120 0.000 0.000 0.243 619 V C 2.479 178.538 176.094 -0.058 0.000 1.039 619 V CA 1.705 64.007 62.300 0.005 0.000 1.016 619 V CB -1.004 30.806 31.823 -0.021 0.000 0.650 619 V HN 0.290 nan 8.190 nan 0.000 0.449 620 A N -0.548 122.123 122.820 -0.249 0.000 2.024 620 A HA -0.193 4.127 4.320 0.000 0.000 0.220 620 A C 2.121 179.413 177.584 -0.487 0.000 1.164 620 A CA 1.840 53.572 52.037 -0.508 0.000 0.643 620 A CB -0.395 18.313 19.000 -0.486 0.000 0.806 620 A HN 0.439 nan 8.150 nan 0.000 0.451 621 M N -1.407 117.936 119.600 -0.428 0.000 2.541 621 M HA 0.142 4.622 4.480 0.000 0.000 0.252 621 M C 1.268 177.521 176.300 -0.078 0.000 1.125 621 M CA 0.770 55.872 55.300 -0.330 0.000 1.091 621 M CB -1.181 31.127 32.600 -0.488 0.000 1.420 621 M HN 0.717 nan 8.290 nan 0.000 0.486 622 G N 2.968 111.777 108.800 0.015 0.000 2.392 622 G HA2 -0.210 3.750 3.960 0.000 0.000 0.290 622 G HA3 -0.210 3.750 3.960 0.000 0.000 0.290 622 G C 0.500 175.472 174.900 0.118 0.000 1.032 622 G CA 0.603 45.794 45.100 0.152 0.000 1.269 622 G HN 0.695 nan 8.290 nan 0.000 0.511 623 I N -2.581 118.042 120.570 0.089 0.000 4.983 623 I HA 0.589 4.759 4.170 0.000 0.000 0.346 623 I C 0.823 177.003 176.117 0.104 0.000 1.261 623 I CA 0.145 61.493 61.300 0.081 0.000 1.406 623 I CB 1.040 39.072 38.000 0.053 0.000 1.529 623 I HN 1.591 nan 8.210 nan 0.000 0.524 624 G N 1.831 110.709 108.800 0.129 0.000 2.951 624 G HA2 0.000 3.960 3.960 0.000 0.000 0.508 624 G HA3 0.000 3.960 3.960 0.000 0.000 0.508 624 G C -0.046 174.956 174.900 0.170 0.000 1.203 624 G CA -0.305 44.890 45.100 0.158 0.000 1.209 624 G HN -0.028 nan 8.290 nan 0.000 0.552 625 V N 1.896 121.932 119.914 0.204 0.000 2.636 625 V HA -0.178 3.943 4.120 0.000 0.000 0.258 625 V C 2.287 178.485 176.094 0.175 0.000 1.092 625 V CA 2.102 64.517 62.300 0.191 0.000 1.110 625 V CB -0.386 31.571 31.823 0.224 0.000 0.685 625 V HN 0.649 nan 8.190 nan 0.000 0.481 626 L N -0.421 120.914 121.223 0.185 0.000 2.928 626 L HA 0.304 4.644 4.340 0.000 0.000 0.246 626 L C 0.285 177.212 176.870 0.095 0.000 1.239 626 L CA -0.354 54.560 54.840 0.124 0.000 1.035 626 L CB -0.024 42.076 42.059 0.068 0.000 1.360 626 L HN 0.272 nan 8.230 nan 0.000 0.529 627 D N 0.000 120.464 120.400 0.107 0.000 6.856 627 D HA 0.000 4.640 4.640 0.000 0.000 0.175 627 D CA 0.000 54.055 54.000 0.091 0.000 0.868 627 D CB 0.000 40.861 40.800 0.101 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683